CCCBDB List of Species with completed calculations

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

List of which calculations are completed at LSDA /3-21G*

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	Na⁺	Sodium atom cation	¹S	K_h
22	K	Potassium atom	²S	K_h
23	K^-	Potassium atom anion	¹S	K_h
24	K⁺	Potassium atom cation	¹S	K_h
25	Cu	Copper atom	²S	K_h
26	Cu^-	Copper atom anion	¹S	K_h
27	Cu⁺	Copper atom cation	¹S	K_h
28	LiH	Lithium Hydride	¹Σ	C_∞v
29	LiH^-	lithium hydride anion	²Σ	C_∞v
30	LiH⁺	lithium hydride cation	²Σ	C_∞v
31	NaH	sodium hydride	¹Σ	C_∞v
32	NaH⁺	sodium hydride cation	²Σ	C_∞v
33	KH	Potassium hydride	¹Σ	C_∞v
34	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
35	CuH	Copper monohydride	¹Σ	C_∞v
36	Be	Beryllium atom	¹S	K_h
37	Be^-	Beryllium atom anion	²P	K_h
38	Be⁺	Beryllium atom cation	²S	K_h
39	Mg	Magnesium atom	¹S	K_h
40	Mg^-	Magnesium atom anion	²P	K_h
41	Mg⁺	Magnesium atom cation	²S	K_h
42	Ca	Calcium atom	¹S	K_h
43	Ca^-	Calcium atom anion	²D	K_h
44	Ca⁺	Calcium atom cation	²S	K_h
45	Zn	Zinc atom	¹S	K_h
46	BeH	beryllium monohydride	²Σ	C_∞v
47	BeH^-	berylium monohydride anion	¹Σ	C_∞v
48	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
49	MgH	magnesium monohydride	²Σ	C_∞v
50	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
51	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
52	CaH	Calcium monohydride	²Σ	C_∞v
53	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
54	TiH	Titanium monohydride	⁴Φ	C_∞v
55	ZnH	Zinc monohydride	²Σ	C_∞v
56	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
57	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
58	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
59	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
60	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
61	ZnH₂	Zinc hydride	¹A₁	C_2v
62	B	Boron atom	²P	K_h
63	B	Boron atom	⁴P	K_h
64	B^-	Boron atom anion	³P	K_h
65	B⁺	Boron atom cation	¹S	K_h
66	Al	Aluminum atom	²P	K_h
67	Al^-	Aluminum atom anion	³P	K_h
68	Al⁺	Aluminum atom cation	¹S	K_h
69	Sc	Scandium atom	²D	K_h
70	Sc⁺	Scandium cation	³D	K_h
71	Ga	Gallium atom	²P
72	Ga^-	Gallium atom anion	³P	O_h
73	Ga⁺	Gallium atom cation	¹S
74	BH	Boron monohydride	¹Σ	C_∞v
75	BH	Boron monohydride	³Π	C_∞v
76	BH^-	boron monohydride anion	²Π	C_∞v
77	BH^-	boron monohydride anion	⁴Σ	C_∞v
78	AlH	aluminum monohydride	¹Σ	C_∞v
79	AlH^-	aluminum monohydride anion	²Π	C_∞v
80	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
81	ScH	Scandium monohydride	¹Σ	C_∞v
82	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
83	GaH	Gallium monohydride	¹Σ	C_∞v
84	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
85	BH₂	boron dihydride	²A₁	C_2v
86	BH₂^-	boron dihydride anion	³B₁	C_2v
87	BH₂^-	boron dihydride anion	¹A₁	C_2v
88	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
89	AlH₂	aluminum dihydride	²A₁	C_2v
90	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
91	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
92	BH₃	boron trihydride	¹A₁^'	D_3h
93	BH₃^-	boron trihydride anion	²A₂^"	D_3h
94	BH₃⁺	boron trihydride cation	²E^'	D_3h
95	BH₃⁺	boron trihydride cation	²B₂	C_2v
96	AlH₃	aluminum trihydride	¹A₁^'	D_3h
97	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
98	AlH₃⁺	aluminum trihydride cation	²E	D_3h
99	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
100	ScH₃	Scandium trihydride	¹A₁^'	D_3h
101	ScH₃	Scandium trihydride	¹A₁	C_3v
102	GaH₃	Gallium trihydride	¹A₁^'	D_3h
103	BH₄	borohydride	²B₂	C_2v
104	BH₄^-	borohydride anion	¹A₁	T_d
105	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
106	C	Carbon atom	³P₀	K_h
107	C	Carbon atom	³P₁	K_h
108	C^-	Carbon atom anion	⁴S	K_h
109	C^-	Carbon atom anion	²D	K_h
110	C⁺	Carbon atom cation	²P	K_h
111	Si	Silicon atom	³P	K_h
112	Si	Silicon atom	¹S	K_h
113	Si^-	Silicon atom anion	⁴S	K_h
114	Si⁺	Silicon atom cation	²P	K_h
115	Ti	Titanium atom	³F	K_h
116	Ge	Germanium atom	³P	K_h
117	Ge^-	Germanium anion	⁴S	K_h
118	Ge⁺	Germanium cation	²P	K_h
119	CH	Methylidyne	²Π_1/2	C_∞v
120	CH	Methylidyne	⁴Σ^-	C_∞v
121	CH^-	methylidyne anion	³Σ	C_∞v
122	CH⁺	Methylidyne cation	¹Σ	C_∞v
123	SiH	Silylidyne	²Π	C_∞v
124	SiH^-	silicon monohydride anion	³Σ	C_∞v
125	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
126	GeH	germylidene	²Π	C_∞v
127	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
128	CH₂	Methylene	³B₁	C_2v
129	CH₂	Methylene	³Σ_G	D_∞h
130	CH₂	Methylene	¹A₁	C_2v
131	CH₂⁺	methylene cation	²A₁	C_2v
132	CH₂⁺	methylene cation	²Π	D_∞h
133	SiH₂	silicon dihydride	¹A₁	C_2v
134	SiH₂	silicon dihydride	³B₁	C_2v
135	SiH₂^-	silicon dihydride anion	²B₁	C_2v
136	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
137	GeH₂	germylene	¹A₁	C_2v
138	GeH₂^-	germylene anion	²B₁	C_2v
139	CH₃	Methyl radical	²A₁	D_3h
140	CH₃^-	methyl anion	¹A₁	C_3v
141	CH₃⁺	methyl cation	¹A₁^'	D_3h
142	SiH₃	Silyl radical	²A₁	C_3v
143	SiH₃^-	Silyl anion	¹A₁	C_3v
144	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
145	GeH₃	Germyl radical	²A₁	C_3v
146	GeH₃⁺	germyl cation	¹A₁^'	D_3h
147	CD₄	methane-d4	¹A₁	T_d
148	CH₂D₂	methane-d2	¹A₁	C_2v
149	CH₃D	methane-d	¹A₁	C_3v
150	CHD₃	methane-d3	¹A₁	C_3v
151	SiH₄	Silane	¹A₁	T_d
152	GeH₄	Germane	¹A₁	T_d
153	N	Nitrogen atom	⁴S	K_h
154	N^-	Nitrogen atom anion	³S	K_h
155	N⁺	Nitrogen atom cation	³P	K_h
156	P	Phosphorus atom	⁴S	K_h
157	P^-	Phosphorus atom anion	³P	K_h
158	P⁺	Phosphorus atom cation	³P	K_h
159	V	Vanadium atom	⁴F	K_h
160	V⁺	Vanadium atom cation	⁵D	K_h
161	As^-	Arsenic anion	³P	K_h
162	As⁺	Arsenic cation	³P	K_h
163	NH	Imidogen	³Σ^-	C_∞v
164	NH	Imidogen	¹Σ⁺	C_∞v
165	NH^-	Imidogen anion	²Π	C_∞v
166	NH⁺	imidogen cation	²Π	C_∞v
167	PH	phosphorus monohydride	³Σ^-	C_∞v
168	PH	phosphorus monohydride	¹Δ	C_∞v
169	PH^-	phosphorus monohydride anion	²Π	C_∞v
170	PH⁺	phosphorus monohydride cation	²Π	C_∞v
171	AsH	Arsenic monohydride	³Σ	C_∞v
172	AsH	Arsenic monohydride	¹Σ	C_∞v
173	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
174	ND₂	Amidogen-d2	²B₁	C_2v
175	NH₂	Amino radical	²B₁	C_2v
176	NH₂^-	amino anion	¹A₁	C_2v
177	NH₂⁺	Amino cation	³B₁	C_2v
178	NH₂⁺	Amino cation	¹A₁	C_2v
179	PH₂	Phosphino radical	²B₁	C_2v
180	PH₂^-	Phosphino anion	¹A₁	C_2v
181	PH₂⁺	Phosphino cation	¹A₁	C_2v
182	AsH₂	Arsenic dihydride	²A₁	C_2v
183	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
184	ND₃	Ammonia-d3	¹A₁	C_3v
185	NH₃	Ammonia	¹A₁	C_3v
186	NH₃^-	Ammonia anion	²A₁	C_3v
187	NH₃⁺	ammonia cation	²A₂^"	D_3h
188	PH₃	Phosphine	¹A₁	C_3v
189	PH₃⁺	Phosphine cation	²A₁	C_3v
190	AsH₃	Arsine	¹A₁	C_3v
191	NH₄⁺	ammonium cation	¹A₁	T_d
192	PH₄⁺	phosphonium cation
193	O	Oxygen atom	³S	K_h
194	O^-	Oxygen atom anion	²P	K_h
195	O⁺	Oxygen atom cation	⁴S	K_h
196	S	Sulfur atom	³P	K_h
197	S^-	Sulfur atom anion	²P	K_h
198	S⁺	Sulfur atom cation	⁴S	K_h
199	Se	Selenium atom	³P	K_h
200	Se^-	Selenium atom anion	²P	K_h
201	Se⁺	Selenium atom cation	⁴S	K_h
202	DO	Hydroxyl-d	²Π	C_∞v
203	OH	Hydroxyl radical	²Π	C_∞v
204	OH^-	hydroxide anion	¹Σ	C_∞v
205	OH⁺	hydoxyl cation	³Σ	C_∞v
206	OH⁺	hydoxyl cation	¹Σ	C_∞v
207	DS	Mercapto-d	²Π	C_∞v
208	HS	Mercapto radical	²Π	C_∞v
209	HS^-	mercapto anion	¹Σ	C_∞v
210	HS⁺	sulfur monohydride cation	³Σ	C_∞v
211	CrH	Chromium hydride	⁶Σ	C_∞v
212	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
213	HSe	Selenium monohydride	²Π	C_∞v
214	HSe^-	selenium monohydride anion	¹Σ	C_∞v
215	HSe⁺	selenium monohydride cation	³Σ	C_∞v
216	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
217	D₂O	Deuterium oxide	¹A₁	C_2v
218	H₂O	Water	¹A₁	C_2v
219	HDO	Water-d1	¹A₁	C_2v
220	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
221	H₂S	Hydrogen sulfide	¹A₁	C_2v
222	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
223	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
224	H₂Se	Hydrogen selenide	¹A₁	C_2v
225	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
226	H₃O⁺	hydronium cation	¹A₁	C_3v
227	H₃S⁺	Sulfonium cation	¹A₁	C_3v
228	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
229	F	Fluorine atom	²P	K_h
230	F^-	Fluorine atom anion	¹S	K_h
231	F⁺	Fluorine atom cation	³S	K_h
232	F⁺	Fluorine atom cation	¹D	K_h
233	Cl	Chlorine atom	²P	K_h
234	Cl^-	Chlorine atom anion	¹S	K_h
235	Cl⁺	Chlorine atom cation	³P	K_h
236	Cl⁺	Chlorine atom cation	¹D	K_h
237	Br	Bromine atom	²P	K_h
238	Br^-	Bromine atom anion	¹S	K_h
239	Br⁺	Bromine atom cation	³P	K_h
240	I	Iodine atom	²P	K_h
241	DF	Hydrofluoric acid-d	¹Σ	C_∞v
242	HF	Hydrogen fluoride	¹Σ	C_∞v
243	HF^-	hydrogen fluoride anion	²Σ	C_∞v
244	HF⁺	hydrogen fluoride cation	²Π	C_∞v
245	DCl	Hydrochloric acid-d	¹Σ	C_∞v
246	HCl	Hydrogen chloride	¹Σ	C_∞v
247	HCl^-	hydrogen chloride anion	²Σ	C_∞v
248	HCl⁺	hydrogen chloride cation	²Π	C_∞v
249	HBr	hydrogen bromide	¹Σ	C_∞v
250	HBr^-	hydrogen bromide anion	²Σ	C_∞v
251	HBr⁺	hydrogen bromide cation	²Π	C_∞v
252	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
253	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
254	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
255	Ne	Neon atom	¹S	K_h
256	Ne^-	Neon atom anion	²S	K_h
257	Ne⁺	Neon atom cation	²P	K_h
258	Ar	Argon atom	¹S	K_h
259	Ar^-	Argon atom anion	²S	K_h
260	Ar⁺	Argon atom cation	²P	K_h
261	Kr	Krypton atom	¹S	K_h
262	Kr⁺	Krypton cation	²P	K_h
263	Xe	Xenon atom	¹S	K_h
264	NeH	neon hydrogen	²Σ	C_∞v
265	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
266	ArH⁺	Argon hydride cation	¹Σ	C_∞v
267	KrH⁺	Protonated Krypton	¹Σ	C_∞v
268	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
269	Li₂	Lithium diatomic	¹Σ_g	D_∞v
270	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
271	NaLi	lithium sodium	¹Σ	C_∞v
272	NaLi^-	lithium sodium anion	²Σ	C_∞v
273	NaLi⁺	lithium sodium cation	²Σ	C_∞v
274	LiK	Lithium Potassium	¹Σ	C_∞v
275	Na₂	Sodium diatomic	¹Σ_g	D_∞h
276	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
277	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
278	NaK	Sodium Potassium	¹Σ	C_∞v
279	NaK⁺	Sodium Potassium diatomic cation		1
280	K₂	Potassium diatomic	¹Σ_g	D_∞h
281	LiBe	Lithium Beryllium	²Σ	C_∞v
282	LiMg	Lithium magnesium	²Σ	C_∞v
283	NaBe	Sodium Beryllium	²Σ	C_∞v
284	NaMg	Sodium Magnesium	²Σ	C_∞v
285	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
286	Be₂	Beryllium diatomic	³Π_g	D_∞h
287	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
288	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
289	BeMg	Beryllium Magnesium	¹Σ	C_∞v
290	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
291	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
292	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
293	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
294	LiB	Lithium boride	³Π	C_∞v
295	NaAl	Sodium aluminum	¹Σ	C_∞v
296	BeB	Beryllium monoboride	²Π	C_∞v
297	B₂	Boron diatomic	³Σ_g	D_∞h
298	B₂	Boron diatomic	¹Σ_g	D_∞h
299	B₂	Boron diatomic	⁵Σ_u	D_∞h
300	B₂⁺	Boron diatomic cation	²Π	D_∞h
301	BAl	Boron Aluminum	³Σ	C_∞v
302	Al₂	Aluminum diatomic	³Σ_g	D_∞h
303	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
304	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
305	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
306	BGa	Boron Gallium	³Σ	C_∞v
307	AlGa	Aluminum Gallium	³Σ	C_∞v
308	AlGa	Aluminum Gallium	¹Σ	C_∞v
309	Ga₂	Gallium diatomic	³P_iu
310	LiBH₄	Lithium borohydride	¹A₁	C_3v
311	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
312	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
313	B₂H₆	Diborane	¹A_g	D_2h
314	Al₂H₆	dialane	¹A_G	D_2h
315	Ga₂H₆	digallane	¹A_G	D_2h
316	LiC	Lithium Carbide	⁴Σ	C_∞v
317	BeC	Beryllium Carbide	³Σ^-	C_∞v
318	BeC	Beryllium Carbide
319	BC	boron monocarbide	⁴Σ^-	C_∞v
320	BC^-	boron monocarbide anion	³Π_u	C_∞v
321	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
322	BC⁺	boron monocarbide cation	³Σ	C_∞v
323	BC⁺	boron monocarbide cation	¹Σ	C_∞v
324	AlC	Aluminum carbide	⁴Σ	C_∞v
325	BSi	Boron silicide	⁴Σ	C_∞v
326	BSi	Boron silicide	²Σ	C_∞v
327	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
328	C₂	Carbon diatomic	³Π_u	D_∞h
329	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
330	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
331	SiC	silicon monocarbide	³Σ	C_∞v
332	SiC	silicon monocarbide	¹Σ	C_∞v
333	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
334	SiC⁺	silicon monocarbide cation	²Π	C_∞v
335	Si₂	Silicon diatomic	³Σ_g	D_∞h
336	Si₂	Silicon diatomic	¹Σ_g	D_∞h
337	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
338	Si₂⁺	silcon diatomic cation	²Π	D_∞h
339	GeC	Germanium monocarbide	¹Σ	C_∞v
340	GeC	Germanium monocarbide
341	Ge₂	Germanium diatomic	³Σ_g	D_∞h
342	C₂H	Ethynyl radical	²Σ	C_∞v
343	C₂H^-	Ethynyl anion	¹Σ	C_∞v
344	C₂H⁺	Ethynyl cation	³Π	C_∞v
345	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
346	ZnCH₂	Zinc methylene	³B₁	C_2v
347	ZnCH₂	Zinc methylene	¹A₁	C_2v
348	ZnCH₂	Zinc methylene	¹A^'	C_s
349	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
350	CCH₂	vinylidene	¹A₁	C_2v
351	CCH₂	vinylidene	³B₂	C_2v
352	CH₃Li	methyl lithium	¹A₁	C_3v
353	ZnCH₃	Zinc monomethyl	²A₁	C_3v
354	CH₂BH	methyleneborane	¹A₁	C_2v
355	C₂H₃	vinyl	²A^'	C_s
356	C₂H₃^-	vinyl anion	¹A^'	C_s
357	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
358	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
359	CH₃CH	methylmethylene	³A^"	C_s
360	CH₂SiH₂	silaethylene	¹A₁	C_2v
361	CH₃BH₂	methylborane	¹A^'	C_s
362	C₂H₅	Ethyl radical	²A^'	C_s
363	C₂H₅^-	Ethyl anion	¹A^'	C_s
364	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
365	CH₃SiH₃	methyl silane	¹A₁	C₃
366	Si₂H₆	disilane	¹E_u	D_3d
367	GeH₃CH₃	methyl germane	¹A₁	C_3v
368	C₂H₇⁺	Ethane, protonated	¹A	C₂
369	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
370	LiN	Lithium Nitride	³Σ	C_∞v
371	LiN	Lithium Nitride	¹Σ	C_∞v
372	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
373	BeN	Beryllium mononitride	⁴Σ	C_∞v
374	BeN	Beryllium mononitride	²Π	C_∞v
375	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
376	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
377	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
378	AlN^-	aluminum mononitride anion	²Σ	C_∞v
379	AlN⁺	aluminum mononitride cation	²Π	C_∞v
380	BP	Boron monophosphide	³Π	C_∞v
381	BP	Boron monophosphide	¹Σ	C_∞v
382	AlP	Aluminum monophosphide	³Σ	C_∞v
383	AlP	Aluminum monophosphide	³Π	C_∞v
384	AlP	Aluminum monophosphide	¹Σ	C_∞v
385	GaN	Gallium mononitride	³Π	C_∞v
386	GaN	Gallium mononitride	¹Σ	C_∞v
387	GaP	Gallium monophosphide	³Σ	C_∞v
388	GaP	Gallium monophosphide	¹Σ	C_∞v
389	GaAs	Gallium arsenide	³Π
390	GaAs	Gallium arsenide	¹Σ
391	BN	boron nitride	³Π	C_∞v
392	BN	boron nitride	¹Σ	C_∞v
393	AlN	Aluminum nitride	³Π_i	C_∞v
394	AlN	Aluminum nitride	¹Σ	C_∞v
395	CN	Cyano radical	²Σ	C_∞v
396	CN^-	cyanide anion	¹Σ	C_∞v
397	CN⁺	Cyano cation	¹Σ	C_∞v
398	CP	Carbon monophosphide	²Σ	C_∞v
399	CP^-	carbon monophosphide anion	¹Σ	C_∞v
400	CP⁺	carbon monophosphide cation	³Σ	C_∞v
401	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
402	SiN	Silicon nitride	²Σ	C_∞v
403	SiN^-	silicon mononitride anion	¹Σ	C_∞v
404	SiN⁺	silicon mononitride cation	³Π	C_∞v
405	SiP	Silicon monophosphide	²Π	C_∞v
406	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
407	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
408	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
409	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
410	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
411	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
412	PN	Phosphorus mononitride	¹Σ	C_∞v
413	PN^-	phosphorus nitride anion	²Π	C_∞v
414	PN⁺	phosphorus nitride cation	²Π	C_∞v
415	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
416	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
417	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
418	AsN	Arsenic mononitride	¹Σ	C_∞v
419	AsP	Arsenic monophosphide	¹Σ	C_∞v
420	As₂	Arsenic diatomic	¹Σ_g	D_∞h
421	HNB	hydrogen nitrogen boron	²Σ	C_∞v
422	HNC	hydrogen isocyanide	¹Σ	C_∞v
423	HCN	Hydrogen cyanide	¹Σ	C_∞v
424	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
425	HCP	Phosphaethyne	¹Σ	C_∞v
426	NNH	Dinitrogen monohydride	²A^'	C_s
427	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
428	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
429	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
430	HBNH	Boranimine	¹Σ	C_∞v
431	CNH₂	Aminomethylidyne radical	²B₂	C_2v
432	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
433	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
434	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
435	HCNH	methyleneazane	²A^'	CS cis
436	HCNH	methyleneazane	²A^'	CS trans
437	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
438	N₂H₂	(E)-diazene	¹A_g	C_2h
439	N₂H₂	(Z)-Diazene	¹A₁	C_2v
440	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
441	CH₂NH	Methanimine	¹A^'	C_s
442	CH₂PH	Phosphaethene	¹A^'	C_s
443	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
444	P₂H₄	Diphosphine	¹A	C₂
445	CH₃PH₂	Methyl phosphine	¹A^'	C_s
446	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
447	BH₃NH₃	borane ammonia	¹A₁	C_3v
448	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
449	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
450	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
451	LiO	lithium oxide	²Σ	C_∞v
452	LiO^-	lithium oxide anion	¹Σ	C_∞v
453	LiO^-	lithium oxide anion	³Σ	C_∞v
454	LiO⁺	lithium oxide cation	³Σ	C_∞v
455	LiO⁺	lithium oxide cation	¹Σ	C_∞v
456	LiS	Lithium monosulfide	²Π	C_∞v
457	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
458	NaO	sodium monoxide	²Σ	C_∞v
459	NaO^-	sodium oxide anion	¹Σ	C_∞v
460	NaO⁺	sodium oxide cation	³Σ	C_∞v
461	KO	Potassium monoxide	²Σ	C_∞v
462	KO⁺	Potassium monoxide cation	³Σ	C_∞v
463	NaS	Sodium sulfide	²Π	C_∞v
464	CuO	Copper Monoxide	²Π	C_∞v
465	BeO	beryllium oxide	¹Σ	C_∞v
466	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
467	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
468	BeS	beryllium sulfide	¹Σ	C_∞v
469	MgO	magnesium oxide	¹Σ⁺	C_∞v
470	MgO^-	magnesium oxide anion	²Σ	C_∞v
471	MgO⁺	magnesium oxide cation	²Π	C_∞v
472	CaO	Calcium monoxide	¹Σ	C_∞v
473	MgS	magnesium sulfide	¹Σ	C_∞v
474	MgS^-	magnesium sulfide anion	²Σ	C_∞v
475	MgS⁺	magnesium sulfide cation	²Π	C_∞v
476	CaS	Calcium sulfide	¹Σ	C_∞v
477	ZnO	zinc monoxide	¹Σ	C_∞v
478	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
479	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
480	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
481	BO	boron monoxide	²Σ	C_∞v
482	BO^-	boron monoxide anion	¹Σ	C_∞v
483	AlO	Aluminum monoxide	²Σ	C_∞v
484	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
485	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
486	BS	boron sulfide	²Σ	C_∞v
487	BS^-	boron monosulfide anion	¹Σ	C_∞v
488	BS⁺	boron monosulfide cation	¹Σ	C_∞v
489	AlS	Aluminum sulfide	²Σ	C_∞v
490	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
491	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
492	ScO	Scandium monoxide	²Σ	C_∞v
493	GaO	Gallium monoxide	²Σ	C_∞v
494	CO	Carbon monoxide	¹Σ	C_∞v
495	CO	Carbon monoxide	³Π	C_∞v
496	CO^-	carbon monoxide anion	²Π	C_∞v
497	CO⁺	carbon monoxide cation	²Σ	C_∞v
498	CS	carbon monosulfide	¹Σ	C_∞v
499	CS^-	carbon monosulfide anion	²Π	C_∞v
500	CS⁺	carbon monosulfide cation	²Σ	C_∞v

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹A₁

C_2v

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

100

ScH₃

Scandium trihydride

¹A₁^'

D_3h

101

ScH₃

Scandium trihydride

¹A₁

C_3v

102

GaH₃

Gallium trihydride

¹A₁^'

D_3h

103

BH₄

borohydride

²B₂

C_2v

104

BH₄^-

borohydride anion

¹A₁

T_d

105

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

106

Carbon atom

³P₀

K_h

107

Carbon atom

³P₁

K_h

108

C^-

Carbon atom anion

⁴S

K_h

109

C^-

Carbon atom anion

²D

K_h

110

C⁺

Carbon atom cation

²P

K_h

111

Silicon atom

³P

K_h

112

Silicon atom

¹S

K_h

113

Si^-

Silicon atom anion

⁴S

K_h

114

Si⁺

Silicon atom cation

²P

K_h

115

Titanium atom

³F

K_h

116

Germanium atom

³P

K_h

117

Ge^-

Germanium anion

⁴S

K_h

118

Ge⁺

Germanium cation

²P

K_h

119

Methylidyne

²Π_1/2

C_∞v

120

Methylidyne

⁴Σ^-

C_∞v

121

CH^-

methylidyne anion

³Σ

C_∞v

122

CH⁺

Methylidyne cation

¹Σ

C_∞v

123

SiH

Silylidyne

²Π

C_∞v

124

SiH^-

silicon monohydride anion

³Σ

C_∞v

125

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

126

GeH

germylidene

²Π

C_∞v

127

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

128

CH₂

Methylene

³B₁

C_2v

129

CH₂

Methylene

³Σ_G

D_∞h

130

CH₂

Methylene

¹A₁

C_2v

131

CH₂⁺

methylene cation

²A₁

C_2v

132

CH₂⁺

methylene cation

²Π

D_∞h

133

SiH₂

silicon dihydride

¹A₁

C_2v

134

SiH₂

silicon dihydride

³B₁

C_2v

135

SiH₂^-

silicon dihydride anion

²B₁

C_2v

136

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

137

GeH₂

germylene

¹A₁

C_2v

138

GeH₂^-

germylene anion

²B₁

C_2v

139

CH₃

Methyl radical

²A₁

D_3h

140

CH₃^-

methyl anion

¹A₁

C_3v

141

CH₃⁺

methyl cation

¹A₁^'

D_3h

142

SiH₃

Silyl radical

²A₁

C_3v

143

SiH₃^-

Silyl anion

¹A₁

C_3v

144

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

145

GeH₃

Germyl radical

²A₁

C_3v

146

GeH₃⁺

germyl cation

¹A₁^'

D_3h

147

CD₄

methane-d4

¹A₁

T_d

148

CH₂D₂

methane-d2

¹A₁

C_2v

149

CH₃D

methane-d

¹A₁

C_3v

150

CHD₃

methane-d3

¹A₁

C_3v

151

SiH₄

Silane

¹A₁

T_d

152

GeH₄

Germane

¹A₁

T_d

153

Nitrogen atom

⁴S

K_h

154

N^-

Nitrogen atom anion

³S

K_h

155

N⁺

Nitrogen atom cation

³P

K_h

156

Phosphorus atom

⁴S

K_h

157

P^-

Phosphorus atom anion

³P

K_h

158

P⁺

Phosphorus atom cation

³P

K_h

159

Vanadium atom

⁴F

K_h

160

V⁺

Vanadium atom cation

⁵D

K_h

161

As^-

Arsenic anion

³P

K_h

162

As⁺

Arsenic cation

³P

K_h

163

Imidogen

³Σ^-

C_∞v

164

Imidogen

¹Σ⁺

C_∞v

165

NH^-

Imidogen anion

²Π

C_∞v

166

NH⁺

imidogen cation

²Π

C_∞v

167

phosphorus monohydride

³Σ^-

C_∞v

168

phosphorus monohydride

¹Δ

C_∞v

169

PH^-

phosphorus monohydride anion

²Π

C_∞v

170

PH⁺

phosphorus monohydride cation

²Π

C_∞v

171

AsH

Arsenic monohydride

³Σ

C_∞v

172

AsH

Arsenic monohydride

¹Σ

C_∞v

173

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

174

ND₂

Amidogen-d2

²B₁

C_2v

175

NH₂

Amino radical

²B₁

C_2v

176

NH₂^-

amino anion

¹A₁

C_2v

177

NH₂⁺

Amino cation

³B₁

C_2v

178

NH₂⁺

Amino cation

¹A₁

C_2v

179

PH₂

Phosphino radical

²B₁

C_2v

180

PH₂^-

Phosphino anion

¹A₁

C_2v

181

PH₂⁺

Phosphino cation

¹A₁

C_2v

182

AsH₂

Arsenic dihydride

²A₁

C_2v

183

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

184

ND₃

Ammonia-d3

¹A₁

C_3v

185

NH₃

Ammonia

¹A₁

C_3v

186

NH₃^-

Ammonia anion

²A₁

C_3v

187

NH₃⁺

ammonia cation

²A₂^"

D_3h

188

PH₃

Phosphine

¹A₁

C_3v

189

PH₃⁺

Phosphine cation

²A₁

C_3v

190

AsH₃

Arsine

¹A₁

C_3v

191

NH₄⁺

ammonium cation

¹A₁

T_d

192

PH₄⁺

phosphonium cation

193

Oxygen atom

³S

K_h

194

O^-

Oxygen atom anion

²P

K_h

195

O⁺

Oxygen atom cation

⁴S

K_h

196

Sulfur atom

³P

K_h

197

S^-

Sulfur atom anion

²P

K_h

198

S⁺

Sulfur atom cation

⁴S

K_h

199

Selenium atom

³P

K_h

200

Se^-

Selenium atom anion

²P

K_h

201

Se⁺

Selenium atom cation

⁴S

K_h

202

Hydroxyl-d

²Π

C_∞v

203

Hydroxyl radical

²Π

C_∞v

204

OH^-

hydroxide anion

¹Σ

C_∞v

205

OH⁺

hydoxyl cation

³Σ

C_∞v

206

OH⁺

hydoxyl cation

¹Σ

C_∞v

207

Mercapto-d

²Π

C_∞v

208

Mercapto radical

²Π

C_∞v

209

HS^-

mercapto anion

¹Σ

C_∞v

210

HS⁺

sulfur monohydride cation

³Σ

C_∞v

211

CrH

Chromium hydride

⁶Σ

C_∞v

212

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

213

HSe

Selenium monohydride

²Π

C_∞v

214

HSe^-

selenium monohydride anion

¹Σ

C_∞v

215

HSe⁺

selenium monohydride cation

³Σ

C_∞v

216

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

217

D₂O

Deuterium oxide

¹A₁

C_2v

218

H₂O

Water

¹A₁

C_2v

219

HDO

Water-d1

¹A₁

C_2v

220

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

221

H₂S

Hydrogen sulfide

¹A₁

C_2v

222

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

223

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

224

H₂Se

Hydrogen selenide

¹A₁

C_2v

225

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

226

H₃O⁺

hydronium cation

¹A₁

C_3v

227

H₃S⁺

Sulfonium cation

¹A₁

C_3v

228

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

229

Fluorine atom

²P

K_h

230

F^-

Fluorine atom anion

¹S

K_h

231

F⁺

Fluorine atom cation

³S

K_h

232

F⁺

Fluorine atom cation

¹D

K_h

233

Chlorine atom

²P

K_h

234

Cl^-

Chlorine atom anion

¹S

K_h

235

Cl⁺

Chlorine atom cation

³P

K_h

236

Cl⁺

Chlorine atom cation

¹D

K_h

237

Bromine atom

²P

K_h

238

Br^-

Bromine atom anion

¹S

K_h

239

Br⁺

Bromine atom cation

³P

K_h

240

Iodine atom

²P

K_h

241

Hydrofluoric acid-d

¹Σ

C_∞v

242

Hydrogen fluoride

¹Σ

C_∞v

243

HF^-

hydrogen fluoride anion

²Σ

C_∞v

244

HF⁺

hydrogen fluoride cation

²Π

C_∞v

245

DCl

Hydrochloric acid-d

¹Σ

C_∞v

246

HCl

Hydrogen chloride

¹Σ

C_∞v

247

HCl^-

hydrogen chloride anion

²Σ

C_∞v

248

HCl⁺

hydrogen chloride cation

²Π

C_∞v

249

HBr

hydrogen bromide

¹Σ

C_∞v

250

HBr^-

hydrogen bromide anion

²Σ

C_∞v

251

HBr⁺

hydrogen bromide cation

²Π

C_∞v

252

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

253

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

254

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

255

Neon atom

¹S

K_h

256

Ne^-

Neon atom anion

²S

K_h

257

Ne⁺

Neon atom cation

²P

K_h

258

Argon atom

¹S

K_h

259

Ar^-

Argon atom anion

²S

K_h

260

Ar⁺

Argon atom cation

²P

K_h

261

Krypton atom

¹S

K_h

262

Kr⁺

Krypton cation

²P

K_h

263

Xenon atom

¹S

K_h

264

NeH

neon hydrogen

²Σ

C_∞v

265

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

266

ArH⁺

Argon hydride cation

¹Σ

C_∞v

267

KrH⁺

Protonated Krypton

¹Σ

C_∞v

268

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

269

Li₂

Lithium diatomic

¹Σ_g

D_∞v

270

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

271

NaLi

lithium sodium

¹Σ

C_∞v

272

NaLi^-

lithium sodium anion

²Σ

C_∞v

273

NaLi⁺

lithium sodium cation

²Σ

C_∞v

274

LiK

Lithium Potassium

¹Σ

C_∞v

275

Na₂

Sodium diatomic

¹Σ_g

D_∞h

276

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

277

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

278

NaK

Sodium Potassium

¹Σ

C_∞v

279

NaK⁺

Sodium Potassium diatomic cation

280

K₂

Potassium diatomic

¹Σ_g

D_∞h

281

LiBe

Lithium Beryllium

²Σ

C_∞v

282

LiMg

Lithium magnesium

²Σ

C_∞v

283

NaBe

Sodium Beryllium

²Σ

C_∞v

284

NaMg

Sodium Magnesium

²Σ

C_∞v

285

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

286

Be₂

Beryllium diatomic

³Π_g

D_∞h

287

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

288

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

289

BeMg

Beryllium Magnesium

¹Σ

C_∞v

290

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

291

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

292

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

293

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

294

LiB

Lithium boride

³Π

C_∞v

295

NaAl

Sodium aluminum

¹Σ

C_∞v

296

BeB

Beryllium monoboride

²Π

C_∞v

297

B₂

Boron diatomic

³Σ_g

D_∞h

298

B₂

Boron diatomic

¹Σ_g

D_∞h

299

B₂

Boron diatomic

⁵Σ_u

D_∞h

300

B₂⁺

Boron diatomic cation

²Π

D_∞h

301

BAl

Boron Aluminum

³Σ

C_∞v

302

Al₂

Aluminum diatomic

³Σ_g

D_∞h

303

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

304

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

305

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

306

BGa

Boron Gallium

³Σ

C_∞v

307

AlGa

Aluminum Gallium

³Σ

C_∞v

308

AlGa

Aluminum Gallium

¹Σ

C_∞v

309

Ga₂

Gallium diatomic

³P_iu

310

LiBH₄

Lithium borohydride

¹A₁

C_3v

311

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

312

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

313

B₂H₆

Diborane

¹A_g

D_2h

314

Al₂H₆

dialane

¹A_G

D_2h

315

Ga₂H₆

digallane

¹A_G

D_2h

316

LiC

Lithium Carbide

⁴Σ

C_∞v

317

BeC

Beryllium Carbide

³Σ^-

C_∞v

318

BeC

Beryllium Carbide

319

boron monocarbide

⁴Σ^-

C_∞v

320

BC^-

boron monocarbide anion

³Π_u

C_∞v

321

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

322

BC⁺

boron monocarbide cation

³Σ

C_∞v

323

BC⁺

boron monocarbide cation

¹Σ

C_∞v

324

AlC

Aluminum carbide

⁴Σ

C_∞v

325

BSi

Boron silicide

⁴Σ

C_∞v

326

BSi

Boron silicide

²Σ

C_∞v

327

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

328

C₂

Carbon diatomic

³Π_u

D_∞h

329

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

330

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

331

SiC

silicon monocarbide

³Σ

C_∞v

332

SiC

silicon monocarbide

¹Σ

C_∞v

333

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

334

SiC⁺

silicon monocarbide cation

²Π

C_∞v

335

Si₂

Silicon diatomic

³Σ_g

D_∞h

336

Si₂

Silicon diatomic

¹Σ_g

D_∞h

337

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

338

Si₂⁺

silcon diatomic cation

²Π

D_∞h

339

GeC

Germanium monocarbide

¹Σ

C_∞v

340

GeC

Germanium monocarbide

341

Ge₂

Germanium diatomic

³Σ_g

D_∞h

342

C₂H

Ethynyl radical

²Σ

C_∞v

343

C₂H^-

Ethynyl anion

¹Σ

C_∞v

344

C₂H⁺

Ethynyl cation

³Π

C_∞v

345

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

346

ZnCH₂

Zinc methylene

³B₁

C_2v

347

ZnCH₂

Zinc methylene

¹A₁

C_2v

348

ZnCH₂

Zinc methylene

¹A^'

C_s

349

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

350

CCH₂

vinylidene

¹A₁

C_2v

351

CCH₂

vinylidene

³B₂

C_2v

352

CH₃Li

methyl lithium

¹A₁

C_3v

353

ZnCH₃

Zinc monomethyl

²A₁

C_3v

354

CH₂BH

methyleneborane

¹A₁

C_2v

355

C₂H₃

vinyl

²A^'

C_s

356

C₂H₃^-

vinyl anion

¹A^'

C_s

357

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

358

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

359

CH₃CH

methylmethylene

³A^"

C_s

360

CH₂SiH₂

silaethylene

¹A₁

C_2v

361

CH₃BH₂

methylborane

¹A^'

C_s

362

C₂H₅

Ethyl radical

²A^'

C_s

363

C₂H₅^-

Ethyl anion

¹A^'

C_s

364

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

365

CH₃SiH₃

methyl silane

¹A₁

C₃

366

Si₂H₆

disilane

¹E_u

D_3d

367

GeH₃CH₃

methyl germane

¹A₁

C_3v

368

C₂H₇⁺

Ethane, protonated

¹A

C₂

369

C₂H₇⁺

Ethane, protonated

¹A_1g

D_3d

370

LiN

Lithium Nitride

³Σ

C_∞v

371

LiN

Lithium Nitride

¹Σ

C_∞v

372

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

373

BeN

Beryllium mononitride

⁴Σ

C_∞v

374

BeN

Beryllium mononitride

²Π

C_∞v

375

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

376

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

377

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

378

AlN^-

aluminum mononitride anion

²Σ

C_∞v

379

AlN⁺

aluminum mononitride cation

²Π

C_∞v

380

Boron monophosphide

³Π

C_∞v

381

Boron monophosphide

¹Σ

C_∞v

382

AlP

Aluminum monophosphide

³Σ

C_∞v

383

AlP

Aluminum monophosphide

³Π

C_∞v

384

AlP

Aluminum monophosphide

¹Σ

C_∞v

385

GaN

Gallium mononitride

³Π

C_∞v

386

GaN

Gallium mononitride

¹Σ

C_∞v

387

GaP

Gallium monophosphide

³Σ

C_∞v

388

GaP

Gallium monophosphide

¹Σ

C_∞v

389

GaAs

Gallium arsenide

³Π

390

GaAs

Gallium arsenide

¹Σ

391

boron nitride

³Π

C_∞v

392

boron nitride

¹Σ

C_∞v

393

AlN

Aluminum nitride

³Π_i

C_∞v

394

AlN

Aluminum nitride

¹Σ

C_∞v

395

Cyano radical

²Σ

C_∞v

396

CN^-

cyanide anion

¹Σ

C_∞v

397

CN⁺

Cyano cation

¹Σ

C_∞v

398

Carbon monophosphide

²Σ

C_∞v

399

CP^-

carbon monophosphide anion

¹Σ

C_∞v

400

CP⁺

carbon monophosphide cation

³Σ

C_∞v

401

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

402

SiN

Silicon nitride

²Σ

C_∞v

403

SiN^-

silicon mononitride anion

¹Σ

C_∞v

404

SiN⁺

silicon mononitride cation

³Π

C_∞v

405

SiP

Silicon monophosphide

²Π

C_∞v

406

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

407

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

408

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

409

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

410

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

411

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

412

Phosphorus mononitride

¹Σ

C_∞v

413

PN^-

phosphorus nitride anion

²Π

C_∞v

414

PN⁺

phosphorus nitride cation

²Π

C_∞v

415

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

416

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

417

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

418

AsN

Arsenic mononitride

¹Σ

C_∞v

419

AsP

Arsenic monophosphide

¹Σ

C_∞v

420

As₂

Arsenic diatomic

¹Σ_g

D_∞h

421

HNB

hydrogen nitrogen boron

²Σ

C_∞v

422

HNC

hydrogen isocyanide

¹Σ

C_∞v

423

HCN

Hydrogen cyanide

¹Σ

C_∞v

424

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

425

HCP

Phosphaethyne

¹Σ

C_∞v

426

NNH

Dinitrogen monohydride

²A^'

C_s

427

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

428

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

429

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

430

HBNH

Boranimine

¹Σ

C_∞v

431

CNH₂

Aminomethylidyne radical

²B₂

C_2v

432

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

433

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

434

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

435

HCNH

methyleneazane

²A^'

CS cis

436

HCNH

methyleneazane

²A^'

CS trans

437

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

438

N₂H₂

(E)-diazene

¹A_g

C_2h

439

N₂H₂

(Z)-Diazene

¹A₁

C_2v

440

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

441

CH₂NH

Methanimine

¹A^'

C_s

442

CH₂PH

Phosphaethene

¹A^'

C_s

443

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

444

P₂H₄

Diphosphine

¹A

C₂

445

CH₃PH₂

Methyl phosphine

¹A^'

C_s

446

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

447

BH₃NH₃

borane ammonia

¹A₁

C_3v

448

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

449

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

450

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

451

LiO

lithium oxide

²Σ

C_∞v

452

LiO^-

lithium oxide anion

¹Σ

C_∞v

453

LiO^-

lithium oxide anion

³Σ

C_∞v

454

LiO⁺

lithium oxide cation

³Σ

C_∞v

455

LiO⁺

lithium oxide cation

¹Σ

C_∞v

456

LiS

Lithium monosulfide

²Π

C_∞v

457

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

458

NaO

sodium monoxide

²Σ

C_∞v

459

NaO^-

sodium oxide anion

¹Σ

C_∞v

460

NaO⁺

sodium oxide cation

³Σ

C_∞v

461

Potassium monoxide

²Σ

C_∞v

462

KO⁺

Potassium monoxide cation

³Σ

C_∞v

463

NaS

Sodium sulfide

²Π

C_∞v

464

CuO

Copper Monoxide

²Π

C_∞v

465

BeO

beryllium oxide

¹Σ

C_∞v

466

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

467

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

468

BeS

beryllium sulfide

¹Σ

C_∞v

469

MgO

magnesium oxide

¹Σ⁺

C_∞v

470

MgO^-

magnesium oxide anion

²Σ

C_∞v

471

MgO⁺

magnesium oxide cation

²Π

C_∞v

472

CaO

Calcium monoxide

¹Σ

C_∞v

473

MgS

magnesium sulfide

¹Σ

C_∞v

474

MgS^-

magnesium sulfide anion

²Σ

C_∞v

475

MgS⁺

magnesium sulfide cation

²Π

C_∞v

476

CaS

Calcium sulfide

¹Σ

C_∞v

477

ZnO

zinc monoxide

¹Σ

C_∞v

478

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

479

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

480

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

481

boron monoxide

²Σ

C_∞v

482

BO^-

boron monoxide anion

¹Σ

C_∞v

483

AlO

Aluminum monoxide

²Σ

C_∞v

484

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

485

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

486

boron sulfide

²Σ

C_∞v

487

BS^-

boron monosulfide anion

¹Σ

C_∞v

488

BS⁺

boron monosulfide cation

¹Σ

C_∞v

489

AlS

Aluminum sulfide

²Σ

C_∞v

490

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

491

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

492

ScO

Scandium monoxide

²Σ

C_∞v

493

GaO

Gallium monoxide

²Σ

C_∞v

494

Carbon monoxide

¹Σ

C_∞v

495

Carbon monoxide

³Π

C_∞v

496

CO^-

carbon monoxide anion

²Π

C_∞v

497

CO⁺

carbon monoxide cation

²Σ

C_∞v

498

carbon monosulfide

¹Σ

C_∞v

499

CS^-

carbon monosulfide anion

²Π

C_∞v

500

CS⁺

carbon monosulfide cation

²Σ

C_∞v

501

SiO

Silicon monoxide

¹Σ

C_∞v

502

SiO^-

silicon monoxide anion

²Π

C_∞v

503

SiO⁺

silicon monoxide cation

²Σ

C_∞v

504

SiS

silicon monosulfide

¹Σ

C_∞v

505

SiS^-

silicon monosulfide anion

²Π

C_∞v

506

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

507

TiO

Titanium monoxide

³Δ

C_∞v

508

CSe

Carbon monoselenide

¹Σ

C_∞v

509

CSe^-

Carbon monoselenide anion

²Π

C_∞v

510

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

511

GeO

Germanium monoxide

¹Σ

C_∞v

512

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

513

GeS

Germanium monosulfide

¹Σ

C_∞v

514

Nitric oxide

²Π

C_∞v

515

NO^-

nitric oxide anion

³Σ

C_∞v

516

NO^-

nitric oxide anion

¹Δ

C_∞v

517

NO⁺

nitric oxide cation

¹Σ

C_∞v

518

Mononitrogen monosulfide

²Π

C_∞v

519

NS^-

nitrogen sulfide anion

³Σ

C_∞v

520

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

521

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

522

Phosphorus monoxide

²Π

C_∞v

523

PO^-

phosphorus monoxide anion

³Σ

C_∞v

524

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

525

phosphorus sulfide

²Σ

C_∞v

526

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

527

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

528

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

529

Vanadium monoxide

⁴Σ^-

530

AsO

Arsenic monoxide

²Π

C_∞v

531

NSe

Nitrogen monoselenide

²Π

C_∞v

532

AsS

Arsenic monosulfide

²Π

C_∞v

533

PSe

Phosphorus monoselenide

²Π

C_∞v

534

AsSe

Arsenic monoselenide

²Π

C_∞v

535

O₂

Oxygen diatomic

³Σ_g

D_∞h

536

O₂

Oxygen diatomic

¹Δ_g

D_∞h

537

O₂^-

oxygen diatomic anion

²Π

D_∞h

538

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

539

Sulfur monoxide

³Σ

C_∞v

540

Sulfur monoxide

¹Σ

C_∞v

541

SO^-

sulfur monoxide anion

²Π

C_∞v

542

SO⁺

sulfur monoxide cation

²Π

C_∞v

543

S₂

Sulfur diatomic

³Σ_g

D_∞h

544

S₂

Sulfur diatomic

¹Σ

D_∞h

545

S₂^-

sulfur diatomic anion

²Π

D_∞h

546

S₂⁺

sulfur diatomic cation

²Π

D_∞h

547

SeO

Selenium monoxide

³Σ

C_∞v

548

SeO

Selenium monoxide

¹?

C_∞v

549

SeO^-

selenium monoxide anion

²Π

C_∞v

550

SeO⁺

selenium monoxide cation

²Π

C_∞v

551

SeS

Selenium monosulfide

³Σ

C_∞v

552

SeS^-

selenium monosulfide anion

²Π

C_∞v

553

SeS⁺

selenium monosulfide cation

²Π

C_∞v

554

Se₂

Selenium diatomic

³Σ_g

D_∞h

555

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

556

LiOH

lithium hydroxide

¹Σ

C_∞v

557

NaOH

sodium hydroxide

¹Σ

C_∞v

558

KOH

Potassium hydroxide

¹Σ

C_∞v

559

BeOH

beryllium monohydroxide

²A^'

C_s

560

BeOH

beryllium monohydroxide

²Σ

C_∞v

561

MgOH

magnesium hydroxide

²A^'

C_s

562

HBO

Boron hydride oxide

¹Σ

C_∞v

563

HBS

hydrogen boron sulfide

¹Σ

C_∞v

564

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

565

HCO

Formyl radical

²A^'

C_s

566

HCO^-

formyl anion

¹A^'

C_s

567

HCO⁺

Formyl cation

¹Σ

C_∞v

568

HCS

Thioformyl radical

²A^'

C_s

569

HCS^-

Thioformyl anion

¹A^'

C_s

570

HCS⁺

Thioformyl cation

¹Σ

C_∞v

571

HNO

Nitrosyl hydride

¹A^'

C_s

572

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

573

NOH

Hydroxyimidogen

³A^"

C_s

574

NOH⁺

O-protonated nitric oxide

²A^'

C_s

575

HNS

Sulfur imide

¹A^'

C_s

576

HNS^-

Sulfur imide anion

²A

C_s

577

HO₂

Hydroperoxy radical

²A^"

C_s

578

HO₂^-

Hydroperoxy anion

¹A^'

C_s

579

HO₂⁺

Hydroperoxy cation

³A^"

C_s

580

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

581

HS₂

Thiosulfeno radical

²A^"

C_s

582

H₂CO

Formaldehyde

¹A₁

C_2v

583

H₂CO^-

formaldehyde anion

²A^'

C_s

584

H₂CO^-

formaldehyde anion

585

H₂CO⁺

formaldehyde cation

²B₂

C_2v

586

HOCH

hydroxycarbene

¹A^'

CS trans

587

HOCH

hydroxycarbene

¹A^'

CS cis

588

H₂CS

Thioformaldehyde

¹A₁

C_2v

589

H₂CS^-

thioformaldehyde anion

590

H₂CS^-

thioformaldehyde anion

591

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

592

H₂NO

nitroxide

²B₁

C_2v

593

H₂NO

nitroxide

²A^'

C_s

594

H₂O₂

Hydrogen peroxide

¹A

C₂

595

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

596

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

597

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

598

H₂S₂

Disulfane

¹A

C₂

599

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

600

CH₂OH

Hydroxymethyl radical

²A

C₁

601

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

602

CH₃O

Methoxy radical

²A^'

C₁

603

CH₃O^-

methoxy anion

¹A₁

C_3v

604

CH₃O⁺

Methoxy cation

³A₁

C_3v

605

CH₃S

thiomethoxy

²A^'

C_3v

606

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

607

NH₂OH

hydroxylamine

¹A^'

C_s

608

NH₃O

Ammonia Oxide

¹A₁

C_3v

609

H₂POH

Phosphinous acid

¹A₁^'

CS trans

610

H₂POH

Phosphinous acid

¹A₁^'

CS cis

611

H₃PO

Phosphine oxide

¹A₁

C_3v

612

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

613

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

614

H₂OH₂O

water dimer

¹A^'

C_s

615

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

616

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

617

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

618

LiF

lithium fluoride

¹Σ

C_∞v

619

LiCl

lithium chloride

¹Σ

C_∞v

620

LiCl^-

lithium chloride anion

²Σ

C_∞v

621

LiCl⁺

lithium chloride cation

²Π

C_∞v

622

NaF

sodium fluoride

¹Σ

C_∞v

623

NaF^-

sodium fluoride anion

²Σ

C_∞v

624

NaF⁺

sodium fluoride cation

²Σ

C_∞v

625

Potassium Fluoride

¹Σ

C_∞v

626

NaCl

Sodium Chloride

¹Σ

C_∞v

627

NaCl^-

sodium chloride anion

²Σ

C_∞v

628

NaCl⁺

sodium chloride cation

²Π

C_∞v

629

KCl

Potassium Chloride

¹Σ

C_∞v

630

CuF

Copper monofluoride

¹Σ

C_∞v

631

LiBr

Lithium Bromide

¹Σ

C_∞v

632

LiBr^-

lithium bromide anion

²Σ

C_∞v

633

LiBr⁺

lithium bromide cation

²Π

C_∞v

634

CuCl

Copper monochloride

¹Σ

C_∞v

635

NaBr

Sodium Bromide

¹Σ

C_∞v

636

NaBr^-

sodium bromide anion

²Σ

C_∞v

637

NaBr⁺

sodium bromide cation

²Π

C_∞v

638

KBr

Potassium Bromide

¹Σ

C_∞v

639

LiF^-

lithium fluoride anion

²Σ

C_∞v

640

LiF⁺

lithium fluoride cation

²Π

C_∞v

641

BeF

Beryllium monofluoride

²Σ

C_∞v

642

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

643

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

644

BeCl

beryllium monochloride

²Σ

C_∞v

645

MgF

Magnesium monofluoride

²Σ

C_∞v

646

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

647

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

648

CaF

Calcium monofluoride

²Σ

C_∞v

649

MgCl

magnesium monochloride

²Σ

C_∞v

650

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

651

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

652

CaCl

calcium monochloride

²Σ

C_∞v

653

TiCl

Titanium Monochloride

⁴Σ

C_∞v

654

ZnF

Zinc monofluoride

²Σ

C_∞v

655

ZnCl

Zinc monochloride

²Σ

C_∞v

656

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

657

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

658

Boron monofluoride

¹Σ

C_∞v

659

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

660

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

661

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

662

BCl

boron monochloride

¹Σ

C_∞v

663

BCl^-

boron monochloride anion

²Π

C_∞v

664

BCl⁺

boron monochloride cation

²Σ

C_∞v

665

AlCl

Aluminum monochloride

¹Σ

C_∞v

666

AlCl^-

aluminum monochloride anion

²Π

C_∞v

667

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

668

ScF

Scandium monofluoride

¹Σ

C_∞v

669

BBr

Boron monobromide

¹Σ

C_∞v

670

GaF

Gallium monofluoride

¹Σ

C_∞v

671

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

672

GaCl

Gallium monochloride

¹Σ_G

C_∞v

673

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

674

Fluoromethylidyne

²Π

C_∞v

675

CF^-

carbon monofluoride anion

³Σ

C_∞v

676

CF^-

carbon monofluoride anion

¹Σ

C_∞v

677

CCl

carbon monochloride

²Π

C_∞v

678

CCl^-

carbon monochloride anion

³Σ

C_∞v

679

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

680

SiF

silicon monofluoride

²Π

C_∞v

681

SiF^-

silicon monofluoride anion

³Σ

C_∞v

682

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

683

SiCl

Clorosilylidyne

²Π

C_∞v

684

SiCl^-

silicon monochloride anion

³Σ

C_∞v

685

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

686

CBr

Carbon monobromide

²Π

C_∞v

687

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

688

GeCl

Germanium monochloride

²Π

C_∞v

689

SiBr

Silicon monobromide

²Π

C_∞v

690

nitrogen fluoride

³Σ

C_∞v

691

nitrogen fluoride

¹Σ

C_∞v

692

NCl

nitrogen monochloride

³Σ

C_∞v

693

NCl

nitrogen monochloride

¹Σ

C_∞v

694

NCl^-

nitrogen monochloride anion

²Π

C_∞v

695

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

696

phosphorus monofluoride

³Σ

C_∞v

697

phosphorus monofluoride

¹Δ

C_∞v

698

PF^-

phosphorus monofluoride anion

²Π

C_∞v

699

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

700

PCl

phosphorus chloride

³Σ

C_∞v

701

PCl

phosphorus chloride

¹Σ

C_∞v

702

PCl^-

phosphorus monochloride anion

²Π

C_∞v

703

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

704

AsF

Arsenic monofluoride

³Σ

C_∞v

705

AsF

Arsenic monofluoride

¹Δ

C_∞v

706

NBr

nitrogen monobromide

³Σ^-

C_∞v

707

AsCl

Arsenic monochloride

³Σ

C_∞v

708

Oxygen monofluoride

²Π

C_∞v

709

ClO

Monochlorine monoxide

²Π

C_∞v

710

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

711

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

712

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

713

Monosulfur monofluoride

²Π

C_∞v

714

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

715

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

716

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

717

SCl

sulfur monochloride

²Π

C_∞v

718

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

719

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

720

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

721

BrO

Bromine monoxide

²Π

C_∞v

722

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

723

SeF

Selenium monofluoride

²Π

C_∞v

724

SeCl

Selenium monochloride

²Π

C_∞v

725

BrCl

Bromine monochloride

¹Σ

C_∞v

726

F₂

Fluorine diatomic

¹Σ_g

D_∞h

727

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

728

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

729

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

730

ClF⁺

clorine monofluoride cation

²Π

C_∞v

731

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

732

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

733

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

734

BrF

Bromine monofluoride

¹Σ

C_∞v

735

BrF^-

bromine fluoride anion

²Σ

C_∞v

736

BrF⁺

bromine fluoride cation

²Π

C_∞v

737

BrCl^-

bromine chloride anion

²Σ

C_∞v

738

BrCl⁺

bromine chloride cation

²Π

C_∞v

739

Iodine monofluoride

¹Σ

C_∞v

740

Br₂

Bromine diatomic

¹Σ_g

D_∞h

741

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

742

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

743

ICl

Iodine monochloride

¹Σ

C_∞v

744

IBr

Iodine monobromide

¹Σ

C_∞v

745

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

746

HCF

Fluoromethylene

¹A^'

C_s

747

HCCl

Chloromethylene

¹A^'

C_s

748

HCCl

Chloromethylene

³A^"

C_s

749

CHBr

bromomethylene

¹A^'

C_s

750

CHBr

bromomethylene

³A^"

C_s

751

HOF

Hypofluorous acid

¹A^'

C_s

752

DOCl

Hypochlorous acid-d

¹A^'

C_s

753

HOCl

hypochlorous acid

¹A^'

C_s

754

HOBr

Hypobromous acid

¹A^'

C_s

755

HOBr⁺

Hypobromous acid cation

²A^"

C_s

756

F₂H⁺

Fluorine, protonated

¹A^'

C_s

757

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

758

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

759

CH₂Br

bromomethyl radical

²A^'

C_s

760

CH₂F

fluoromethyl radical

²A

C_s

761

CH₂Cl

chloromethyl radical

²A^'

C_s

762

CH₂Cl

chloromethyl radical

²B₁

C_2v

763

NH₂F

monofluoroamine

¹A^'

C_s

764

CD₃F

methylfluoride-d3

¹A₁

C_3v

765

CH₃F

Methyl fluoride

¹A₁

C_3v

766

CD₃Cl

methyl chloride d3

¹A₁

C_3v

767

CH₃Cl

Methyl chloride

¹A₁

C_3v

768

SiH₃F

monofluorosilane

¹A₁

C_3v

769

SiH₃Cl

chlorosilane

¹A₁

C₁

770

CH₃Br

methyl bromide

¹A₁

C_3v

771

SiH₃Br

bromosilane

¹A₁

C_3v

772

Ne₂

Neon diatomic

¹Σ_g

D_∞h

773

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

774

Ar₂

Argon diatomic

¹S_g

D_∞h

775

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

776

Li₃

Lithium trimer

²B₂

C_2v

777

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

778

C₃

carbon trimer

¹Σ_g

D_∞h

779

C₃

carbon trimer

¹A₁

C_2v

780

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

781

C₃H₃

cyclopropenyl radical

²A^'

C_s

782

C₃H₃

Propargyl radical

²B₁

C_s

783

C₃H₃^-

Propargyl anion

¹A^'

C_s

784

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

785

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

786

CH₂CCH₂

allene

¹A₁

D_2d

787

CH₃CCH

propyne

¹A^'

C_3v

788

C₃H₅

Allyl radical

²A₂

C_2v

789

C₃H₅⁺

Allyl cation

¹A₁

C_2v

790

CH₃CHCH

1-propenyl radical

²A^'

C_s

791

Zn(CH₃)₂

dimethyl zinc

¹A_1G

D_3d

792

C₃H₇

n-Propyl radical

²A^"

C₁

793

C₃H₇⁺

cyclopropane, protonated

794

CH₃CHCH₃

Isopropyl radical

²A

C₂

795

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

796

C₃H₈

Propane

¹A₁

C_2v

797

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

798

LiCN

lithium cyanide

¹Σ

C*V LiCN

799

LiCN

lithium cyanide

¹A^'

C_s

800

LiCN

lithium cyanide

¹Σ

C*V LiNC

801

KCN

Potassium cyanide

¹A^'

C_s

802

ZnCN

Zinc monocyanide

²Σ

C_∞v

803

ZnNC

Zinc isocyanide

²Σ

C_∞v

804

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

805

NCN

Cyanoimidogen

³Σ_g

D_∞h

806

NCN

Cyanoimidogen

¹Σ_g

D_∞h

807

N₃

azide radical

²Π_g

D_∞h

808

N₃⁺

azide cation

³Σ_g

D_∞h

809

N₃⁺

azide cation

³Σ

C_∞v

810

HCCN

cyanomethylene

³A^"

C_s

811

HCCN

cyanomethylene

³Σ

C_∞v

812

HCCN

cyanomethylene

813

HN₃

hydrogen azide

¹A^'

C_s

814

HNCNH

diiminomethane

¹A

C₂

815

NH₂CN

cyanamide

¹A₁

C_2v

816

CH₃NC

methyl isocyanide

¹A₁

C_3v

817

H₂CCNH

Ethenimine

818

H₂CNCH

methyleneaminomethylene

819

HCCNH₂

Ethynamine

820

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

821

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

822

CH₂CHNH

vinylazine

²A^"

CS cis

823

CH₂CHNH

vinylazine

²A^"

CS trans

824

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

825

CH₂CHNH₂

aminoethene

¹A

C₁

826

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

827

CH₃CHNH

ethanimine

¹A^'

CS NH up

828

CH₃CHNH

ethanimine

¹A^'

CS NH down

829

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

830

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

831

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

832

CH₃CH₂NH₂

Ethylamine

833

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

834

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

835

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

836

Li₂O

dilithium oxide

¹Σ_g

D_∞h

837

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

838

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

839

Li₂S

dilithium sulfide

¹A₁

C_2v

840

Na₂O

disodium monoxide

¹Σ_g

Linear

841

Na₂O

disodium monoxide

¹A₁

C_2v

842

CCO

Dicarbon monoxide

³Σ

C_∞v

843

CCO

Dicarbon monoxide

¹Π

C_∞v

844

CNO^-

fulminate

¹Σ

C_∞v

845

NCO

isocyanato radical

²Π

C_∞v

846

NCO^-

cyanate

¹Σ

C_∞v

847

SCN

thiocyanato radical

²Π

C_∞v

848

SCN^-

thiocyanide anion

¹Σ

C_∞v

849

BO₂

Boron dioxide

²A^'

D_∞h

850

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

851

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

852

N₂O

Nitrous oxide

¹Σ

C_∞v

853

N₂O^-

Nitrous oxide anion

²A^'

C_s

854

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

855

NNS

Nitrogen sulfide

¹Σ

C_∞v

856

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

857

OCS

Carbonyl sulfide

¹Σ

C_∞v

858

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

859

SiO₂

silicon dioxide

¹Σ_g

D_∞h

860

TiO₂

Titanium dioxide

¹A₁

C_2v

861

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

862

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

863

OCSe

Carbonyl selenide

¹Σ

C_∞v

864

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

865

CSe₂

Carbon diselenide

¹A₁

D_∞h

866

NO₂

Nitrogen dioxide

²A₁

C_2v

867

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

868

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

869

PO₂

Phosphorus dioxide

²A₁

C_2v

870

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

871

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

872

AsO₂

Aresenic dioxide

²A₁

C_2v

873

O₃

Ozone

¹A₁

C_s

874

O₃^-

Ozone anion

²B₁

C_2v

875

O₃⁺

Ozone cation

²A₁

C_2v

876

SO₂

Sulfur dioxide

¹A₁

C_2v

877

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

878

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

879

SSO

Disulfur monoxide

¹A^'

C_s

880

S₃

Sulfur trimer

¹A₁

C_2v

881

S₃^-

Sulfur trimer anion

²B₁

C_2v

882

S₃⁺

Sulfur trimer cation

²B₂

C_2v

883

SeO₂

Selenium dioxide

¹A₁

C_2v

884

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

885

HCCO

ketenyl radical

²Π

C_∞v

886

HCNO

fulminic acid

¹Σ

C_∞v

887

HCNO

fulminic acid

¹A^'

C_s

888

HOCN

cyanic acid

¹A^'

C_s

889

HCO₂^-

formate anion

¹A₁

C_2v

890

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

891

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

892

HCOO

formate neutral radical

²A^'

C_s

893

HOCO

Hydrocarboxyl radical

¹A^'

cis

894

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

895

HNO₂

Nitrous acid

¹A^'

C_s

896

HNO₂⁺

nitrous acid cation

²A^'

C_s

897

O₃H⁺

protonated ozone

¹A^'

C_s

898

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

899

CH₂CO

Ketene

¹A₁

C_2v

900

CH₂CO⁺

Ketene cation

²B₁

C_2v

901

HCCOH

ethynol

¹A^'

C_s

902

Be(OH)₂

Beryllium hydroxide

903

Be(OH)₂

Beryllium hydroxide

904

Be(OH)₂

Beryllium hydroxide

905

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

906

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

907

NH₂NO

Nitrosamide

¹A

C₁

908

H₂COO

Dioxymethyl radical

²A^'

C_s

909

H₂COO⁺

dioxymethyl cation

²A^'

C_s

910

HCOOH

Formic acid

¹A^'

C_s

911

HCOOH

Formic acid

912

H₂O₃

Hydrogen trioxide

¹A

C₂

913

HSSSH

trisulfane

¹A

C₂

914

HSSSH

trisulfane

¹A^'

C_s

915

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

916

BH₃CO

Borane carbonyl

¹A₁

C_3v

917

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

918

CH₂CHO

Vinyloxy radical

²A^"

C_s

919

CH₂COH⁺

ketene, protonated

920

CH₃CO

Acetyl radical

²A^'

C_s

921

CH₃CO⁺

acetyl cation

¹A₁

C_3v

922

CH₃NO

nitrosomethane

¹A^'

C_s

923

CNOH₃

1,2-oxaziridine

¹A

C₁

924

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

925

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

926

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

927

CH₂OOH

CH2OOH radical

²A

C₁

928

CH₃OO

methylperoxy radical

²A^"

C_s

929

CH₃OO^-

methylperoxy anion

¹A^'

C_s

930

CH₂CHOH

ethenol

¹A^'

C_s

931

CH₃CHO

Acetaldehyde

¹A^'

C_s

932

C₂H₄S

Thiirane

¹A₁

C_2v

933

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

934

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

935

CH₂(OH)₂

methanediol

¹A

C₂

936

CH₃OOH

Methyl peroxide

¹A

C₁

937

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

938

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

939

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

940

CH₃CH₂O

Ethoxy radical

²A^'

C_s

941

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

942

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

943

CH₃OCH₂

methoxymethyl radical

²A

C₁

944

CH₃CH₂SH

ethanethiol

¹A^'

C_s

945

CH₃CH₂SH

ethanethiol

¹A

C₁

946

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

947

CuF₂

Copper difluoride

²Π_g

D_∞h

948

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

949

CNF

iso cyanogen fluoride

¹Σ

C_∞v

950

FCN

Cyanogen fluoride

¹Σ

C_∞v

951

ClCN

chlorocyanogen

¹Σ

C_∞v

952

BrCN

Cyanogen bromide

¹Σ

C_∞v

953

ICN

Cyanogen iodide

¹Σ

C_∞v

954

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

955

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

956

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

957

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

958

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

959

CaF₂

Calcium difluoride

¹Σ_g

C_2v

960

FCO

Carbonyl fluoride

²A^'

C_s

961

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

962

ClCO

carbonyl monochloride

²A^'

C_s

963

BF₂

Boron difluoride radical

²A₁

C_2v

964

FNO

Nitrosyl fluoride

¹A^'

C_s

965

ClNO

Nitrosyl chloride

¹A^'

C_s

966

FNS

Thionitrosyl fluoride

¹A^'

C_s

967

FSN

Thiazyl fluoride

¹A^'

C_s

968

BrNO

Nitrosyl bromide

¹A^'

C_s

969

INO

Nitrosyl iodide

¹A^'

C_s

970

CF₂

Difluoromethylene

¹A₁

D_∞h

971

CF₂

Difluoromethylene

³B₁

C_2v

972

CF₂^-

Difluoromethylene anion

²B₁

C_2v

973

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

974

CFCl

chlorofluoromethylene

¹A^'

C_s

975

SiF₂

Silicon difluoride

¹A₁

C_2v

976

SiF₂

Silicon difluoride

³B₁

C_2v

977

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

978

CCl₂

dichloromethylene

¹A₁

C_2v

979

CCl₂^-

dichloromethylene anion

²B₁

C_2v

980

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

981

SiCl₂

Dichlorosilylene

¹A₁

C_2v

982

GeF₂

Germanium difluoride

¹A₁

C_2v

983

GeCl₂

Germanium dichloride

¹A₁

C_2v

984

CBr₂

dibromomethylene

¹A₁

C_2v

985

CBr₂

dibromomethylene

³B₁

C_2v

986

FOO

Dioxygen monofluoride radical

²A^"

C_s

987

ClOO

chloroperoxy radical

²A^"

C_s

988

ClOO⁺

chloroperoxy cation

¹A^'

C_s

989

OClO

Chlorine dioxide

²B₁

D_∞h

990

OClO^-

Chlorine dioxide anion

¹A^'

C_s

991

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

992

ClSO

Sulfur chloride oxide

²A^"

C_s

993

ClS₂

Sulfur chloride

²A^"

C_s

994

OBrO

Bromine dioxide radical

²B₁

C_2v

995

NF₂

Difluoroamino radical

²B₁

C_2v

996

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

997

FClO

chlorosyl fluoride

¹A^'

C_s

998

F₂O

Difluorine monoxide

¹A₁

C_2v

999

ClOF

Chlorine hypofluorite

¹A^'

C_s

1000

SF₂

sulfur difluoride

¹A₁

C_2v

1001

SF₂^-

sulfur difluoride anion

²A^'

C_s

1002

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1003

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1004

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1005

SCl₂

Sulfur dichloride

¹A₁

C_2v

1006

BrOCl

Bromine hypochlorite

¹A^'

C_s

1007

BrOBr

Bromine oxide

¹A₁

C_2v

1008

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1009

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1010

HCCF

Fluoroacetylene

¹Σ

C_∞v

1011

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1012

HCCCl

Chloroacetylene

¹Σ

C_∞v

1013

HCCBr

bromoacetylene

¹Σ

C_∞v

1014

HFCO

formyl fluoride

¹A^'

C_s

1015

HFCO⁺

formyl fluoride cation

²A^'

C_s

1016

COHCl

Formyl chloride

¹A^'

C_s

1017

COHBr

Formyl bromide

¹A^'

C_s

1018

BHF₂

Difluoroborane

¹A₁

C_2v

1019

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1020

CHCl₂

dichloromethyl radical

²B₁

C_2v

1021

CHCl₂

dichloromethyl radical

²A^'

C_s

1022

CHF₂

difluoromethyl radical

²A

C_s

1023

HOClO

Chlorous acid

¹A

C₁

1024

CH₂FCl

fluorochloromethane

¹A^'

C_s

1025

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1026

CH₂Br₂

dibromomethane

¹A₁

C_2v

1027

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1028

C₂H₃Br

vinyl bromide

¹A^'

C_s

1029

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1030

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1031

CHClCH₃

1-chloroethyl radical

²A

C₁

1032

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1033

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1034

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1035

C₄

Carbon tetramer

³Σ_g

D_∞h

1036

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1037

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1038

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1039

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1040

C₄H₄

cyclobutadiene

¹A_g

D_2h

1041

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1042

C₄H₆

1-Methylcyclopropene

¹A

C₁

1043

C₄H₆

Cyclobutene

¹A₁

C_2v

1044

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1045

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1046

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1047

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1048

C₄H₈

methylcyclopropane

¹A^'

C_s

1049

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1050

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1051

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1052

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1053

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1054

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1055

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1056

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1057

Li₃N

trilithium nitride

¹A^'

D_3h

1058

Li₃N

trilithium nitride

¹A₁

C_3v

1059

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1060

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1061

P₄

Phosphorus tetramer

¹A₁

T_d

1062

As₄

Arsenic tetramer

¹A₁

T_d

1063

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1064

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1065

CH₃N₃

methyl azide

¹A^'

C_s

1066

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1067

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1068

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1069

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1070

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1071

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1072

CH₆N₃⁺

guanidinium

¹A₁

D₃

1073

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1074

CH₇N₃

triaminomethane

1075

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1076

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1077

(CH₃)₃NH⁺

protonated trimethyl amine

1078

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1079

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1080

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1081

ONNO

NO dimer

¹A₁

cis C2V

1082

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1083

CO₃^--

carbonate

¹A₁^'

D_3h

1084

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1085

NO₃^-

nitrate anion

¹A₁^'

D_3h

1086

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1087

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1088

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1089

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1090

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1091

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1092

SeO₃

selenium trioxide

¹A₁^'

D_3h

1093

HNO₃

Nitric acid

¹A^'

C_s

1094

HSO₃

Hydroxysulfonyl radical

²A

C₁

1095

NH₂NO₂

nitramide

¹A^'

C_s

1096

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1097

H₂CO₃

Carbonic acid

¹A₁

C_2v

1098

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1099

H₂SO₃

Sulfurous acid

¹A^'

C_s

1100

CH₃ONO

Methyl nitrite

¹A^'

C₁

1101

NH₂COOH

Carbamic acid

¹A^'

C_s

1102

NH₂COOH

Carbamic acid

¹A

C₁

1103

H₃BO₃

Boric acid

¹A^'

C_3h

1104

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1105

C₃H₄O

allenol

¹A^'

C_s

1106

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1107

C₃H₄O

Methylketene

¹A^'

C_s

1108

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1109

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1110

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1111

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1112

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1113

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1114

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1115

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1116

C₃H₅OH

Cyclopropanol

¹A

C₁

1117

C₃H₆O

Acetone enol

¹A^'

C_s

1118

C₃H₆O

Oxetane

¹A₁

C_2v

1119

C₃H₆O

Oxetane

¹A^'

C_s

1120

C₃H₆S

Thiirane, methyl-

¹A

C₁

1121

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1122

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1123

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1124

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1125

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1126

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1127

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1128

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1129

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1130

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1131

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1132

FNO₂

Nitryl fluoride

¹A₁

C_2v

1133

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1134

ClNO₂

Nitryl chloride

¹A₁

C_2v

1135

ClONO

chlorine nitrite

¹A^'

CS cis

1136

BrONO

Bromine nitrite

¹A^'

CS trans

1137

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1138

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1139

Cl₂CS

Thiophosgene

¹A₁

C_2v

1140

COBr₂

Carbonic dibromide

¹A₁

C_2v

1141

BF₃

Borane, trifluoro-

¹A^'

D_3h

1142

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1143

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1144

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1145

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1146

BF₃⁺

boron trifluoride cation

1147

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1148

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1149

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1150

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1151

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1152

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1153

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1154

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1155

BBr₃

Boron tribromide

¹A₁^'

D_3h

1156

ClO₃^-

chlorate anion

¹A₁

C_3v

1157

CF₃

Trifluoromethyl radical

²A₁

C_3v

1158

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1159

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1160

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1161

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1162

CCl₃

Trichloromethyl radical

²A₁

C₃

1163

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1164

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1165

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1166

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1167

FOOF

Perfluoroperoxide

¹A

C₂

1168

ClO₂F

Chloryl fluoride

¹A^'

C_s

1169

F₂SO

Thionyl Fluoride

¹A^'

C_s

1170

ClOOCl

Dichlorine dioxide

¹A

C₂

1171

FSSF

Difluorodisulfane

¹A

C₂

1172

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1173

SOCl₂

thionyl chloride

¹A^'

C_s

1174

SeOCl₂

selenium oxychloride

¹A^'

C_s

1175

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1176

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1177

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1178

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1179

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1180

NCl₃

nitrogen trichloride

¹A₁

C_3v

1181

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1182

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1183

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1184

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1185

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1186

ClSSCl

Disulfur dichloride

¹A

C₂

1187

SF₃

Sulfur trifluoride

²A^'

C_s

1188

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1189

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1190

BrF₃

Bromine trifluoride

¹A₁

C_2v

1191

HClO₃

Chloric Acid

¹A^'

C_s

1192

HClO₃

Chloric Acid

¹A

C₁

1193

CDCl₃

trichloromethane-d

¹A₁

C_3v

1194

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1195

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1196

CHFClBr

fluorochlorobromomethane

¹A

C₁

1197

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1198

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1199

AsF₃H⁺

Arsenic trifluoride, protonated

1200

C₂H₂F₂

Ethene, 1,2-difluoro-, (E)-

¹A_g

C_2h

1201

C₂H₂F₂

Ethene, 1,2-difluoro-, (Z)-

¹A₁

C_2v

1202

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1203

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1204

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1205

CHBrCHBr

Ethene, 1,2-dibromo-, (E)-

1206

CHBrCHBr

Ethene, 1,2-dibromo-, (Z)-

1207

CH₃COF

Acetyl fluoride

¹A^'

NULL

1208

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1209

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1210

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1211

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1212

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1213

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1214

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1215

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1216

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1217

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1218

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1219

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1220

B₅H₉

pentaborane9

1221

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1222

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1223

C₅H₆

3-Penten-1-yne, (E)-

¹A^'

C_s

1224

C₅H₆

3-Penten-1-yne, (Z)-

¹A^'

C_s

1225

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1226

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1227

C₅H₆

Propellane

¹A₁

D_3h

1228

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1229

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1230

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1231

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1232

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1233

C₅H₈

1,4-Pentadiene

¹A

C₂

1234

C₅H₈

1-pentyne

¹A^'

C_s

1235

C₅H₈

2,3-Pentadiene

¹A

C₁

1236

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1237

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1238

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1239

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1240

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1241

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1242

C₅H₁₀

Cyclopentane

¹A

C₁

1243

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1244

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1245

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1246

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1247

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1248

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1249

C₄H₄N

pyrrolide radical

²A₂

C_2v

1250

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1251

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1252

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1253

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1254

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1255

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1256

C₄H₅N

Pyrrole

¹A₁

C_2v

1257

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1258

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1259

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1260

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1261

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1262

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1263

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1264

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1265

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1266

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1267

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1268

PO₄^---

phosphate

¹A₁

T_d

1269

SO₄^--

sulfate

¹A₁

T_d

1270

HOONO₂

peroxy nitric acid

¹A

C₁

1271

HSO₄^-

bisulfate anion

¹A^'

C_s

1272

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1273

H₂SO₄

Sulfuric acid

¹A

C₁

1274

H₂SeO₄

Selenic acid

¹A

C₂

1275

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1276

H₃PO₄

Phosphoric Acid

¹A

C₃

1277

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1278

C₃H₄O₂

propanedial

¹A

C₁

1279

C₃H₄O₂

propenalol

¹A^'

C_s

1280

HOCHCCHOH

allenediol

¹A

C₂

1281

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1282

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1283

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1284

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1285

C₄H₆O

cis-2-butenal

¹A

C_s

1286

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1287

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1288

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1289

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1290

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1291

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1292

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1293

CH₂CHSCHCH₂

Divinyl sulfide

1294

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1295

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1296

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1297

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1298

C₄H₈O

Cyclobutanol

¹A^'

C₁

1299

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1300

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1301

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1302

C₄H₁₀O

2-Butanol, (.+/-.)-

¹A

C₁

1303

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1304

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1305

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1306

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1307

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1308

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1309

FNO₃

Fluorine nitrate

¹A^'

C_s

1310

ClONO₂

Chlorine nitrate

¹A^'

C_s

1311

BrONO₂

Bromine nitrate

¹A^'

C_s

1312

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1313

ClO₄^-

perchlorate anion

¹A₁

T_d

1314

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1315

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1316

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1317

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1318

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1319

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1320

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1321

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1322

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1323

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1324

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1325

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1326

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1327

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1328

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1329

CBr₄

Carbon tetrabromide

¹A₁

T_d

1330

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1331

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1332

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1333

HClO₄

perchloric acid

¹A

C_s

1334

HSO₃F

Fluorosulfonic acid

¹A

C₁

1335

CF₃OH

trifluoromethanol

¹A^'

C_s

1336

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1337

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1338

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1339

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1340

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1341

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1342

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1343

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1344

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1345

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1346

CH₃CClCHCH₃

2-Butene, 2-chloro-, (E)-

¹A^'

C_s

1347

CH₃CClCHCH₃

2-Butene, 2-chloro-, (Z)-

¹A^'

C_s

1348

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1349

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1350

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1351

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1352

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1353

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1354

C₆H₄

(E)-Hexa-1,5-diyne-3-ene

¹A_g

C_s

1355

C₆H₄

(Z)-Hexa-1,5-diyne-3-ene

¹A₁

C_2v

1356

C₆H₄

Benzyne

¹A₁

C_2v

1357

C₆H₅

phenyl

²A₁

C_2v

1358

C₆H₅^-

phenyl anion

¹A₁

C_2v

1359

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1360

C₆H₆

Benzvalene

¹A₁

C_2v

1361

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1362

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1363

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1364

C₆H₈

(E)-hexa-1,3,5-triene

¹A_g

C_s

1365

C₆H₈

(E)-hexa-2,3,4-triene

¹A^'

C_2h

1366

C₆H₈

(Z)-hexa-1,3,5-triene

¹A₁

C_2v

1367

C₆H₈

(Z)-hexa-2,3,4-triene

¹A₁

C_2v

1368

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1369

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1370

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1371

C₆H₈

Bicyclo[2.2.0]hex-1(4)-ene

¹A_g

D_2h

1372

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1373

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1374

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1375

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1376

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1377

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1378

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1379

C₆H₁₀

1-Hexyne

¹A^'

C_s

1380

C₆H₁₀

2,4-Hexadiene, (E,E)-

¹A_g

C_2h

1381

C₆H₁₀

2,4-Hexadiene, (E,Z)-

¹A^'

C_s

1382

C₆H₁₀

2,4-Hexadiene, (Z,Z)-

¹A^'

C_s

1383

C₆H₁₀

2-Hexyne

¹A^'

C₁

1384

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1385

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1386

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1387

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1388

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1389

C₆H₁₂

(1r,3r)-1,3-dimethylcyclobutane

¹A^'

C_s

1390

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1391

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1392

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1393

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1394

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1395

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1396

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1397

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1398

C₆H₁₂

hex-1-ene

¹A^'

C_s

1399

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1400

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1401

CH₃N₅

5-Aminotetrazole

¹A

C₁

1402

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1403

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1404

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1405

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1406

B₃N₃H₆

borazine

¹A₁^'

D_3h

1407

C₆H₆

Fulvene

¹A₁

C_2v

1408

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1409

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1410

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1411

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1412

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1413

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1414

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1415

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1416

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1417

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1418

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1419

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1420

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1421

C₂O₄^--

oxalate anion

¹A_g

D_2h

1422

C₂O₄^--

oxalate anion

¹A₁

D_2d

1423

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1424

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1425

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1426

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1427

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1428

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1429

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1430

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1431

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1432

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1433

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1434

C₄H₅NS

4-Methylthiazole

¹A

C₁

1435

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1436

C₅H₆O

2H-Pyran

1437

C₅H₆O

2-methylfuran

¹A^'

C_s

1438

C₅H₆O

3-Methylfuran

¹A^'

C_s

1439

C₅H₆O

Pentadienal

1440

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1441

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1442

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1443

C₄H₆O₂

2,3-Butanedione

¹A

C₂

1444

C₄H₆O₂

2,3-Butanedione

¹A_g

C_i

1445

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1446

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1447

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1448

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1449

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1450

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1451

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1452

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1453

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1454

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1455

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1456

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1457

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1458

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1459

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1460

C₄H₇NO

Oxazole, 4,5-dihydro-2-methyl-

¹A^'

C₁

1461

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1462

C₃H₇ONO

Propyl nitrite

¹A

C₁

1463

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1464

C₅H₈O

Furan, 2,3-dihydro-5-methyl-

¹A

C₁

1465

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1466

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1467

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1468

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1469

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1470

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1471

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1472

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1473

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1474

C₄H₉NO

Butanamide

¹A

C₁

1475

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1476

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1477

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1478

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1479

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1480

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1481

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1482

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1483

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1484

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1485

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1486

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1487

C₅H₁₂O

2-Pentanol

¹A

C₁

1488

C₅H₁₂O

3-Pentanol

¹A

C₁

1489

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1490

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1491

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1492

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1493

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1494

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

1495

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1496

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1497

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1498

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1499

C₅H₁₂S

Propane, 2-methyl-2-(methylthio)-

¹A^'

C₁

1500

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1501

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1502

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1503

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1504

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1505

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1506

SF₅

Sulfur pentafluoride

²A₁

C_4v

1507

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1508

BrF₅

bromine pentafluoride

¹A₁

C_4v

1509

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1510

CHFClCHClF

ethane, 1,2-dichloro-1,2-difluoro-

¹A_G

C_i

1511

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1512

CHFClCHFCl

1,2-dichloro-1,2-difluoroethane RR

¹A

C₂

1513

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1514

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1515

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1516

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1517

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1518

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1519

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1520

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,s*)-

¹A_g

C_i

1521

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1522

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1523

C₄H₈O₂

Butanoic acid

¹A

C₁

1524

C₆H₅CH₂

benzyl radical

²B₁

C_s

1525

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1526

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1527

C₇H₁₆

2-methylhexane

¹A

C₁

1528

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

1529

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1530

C₅H₄O₂

furfural

¹A^'

OCCO cis

1531

C₅H₄O₂

furfural

¹A^'

OCCO trans

1532

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

1533

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

1534

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

1535

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

1536

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

1537

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

1538

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

1539

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

1540

C₅H₅NO

4-Pyridinol

¹A^'

C_s

1541

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

1542

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1543

C₇H₁₀

Norbornene

1544

C₆H₁₂O

Oxepane

1545

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1546

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1547

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1548

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1549

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1550

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1551

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1552

C₈H₆

Calicene

¹A₁

C_2v

1553

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1554

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1555

C₈H₈

cyclooctatetraene

¹A₁

D_2d

1556

C₈H₁₆

cyclooctane

¹A₁

D_4d

1557

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1558

S₄N₄

Tetrasulfur tetranitride

1559

S₈

Octasulfur

¹A₁

D_4d

1560

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1561

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1562

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1563

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1564

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1565

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1566

C₆H₄Cl₂

1,4-dichlorobenzene

1567

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1568

C₉H₈

spiro[4.4]nona-1,3,6,8-tetraene

¹A₁

D_2d

1569

C(CN)₄

tetracyanomethane

¹A₁

T_d

1570

C₃F₆

hexafluoropropene

1571

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1572

C₈H₁₈O

1-Octanol

1573

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1574

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1575

C₄F₆

perfluorobutadiene

¹A

C₂

1576

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1577

S₂F₁₀

disulphur decafluoride

1578

C₁₄H₁₄

Bibenzyl

¹A

C₂

1579

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1580

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1581

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	NaH^-	sodium hydride anion	nah-
5	Zn^-	Zinc atom anion	zn-
6	Zn⁺	Zinc atom cation	zn+
7	ZnH⁺	Zinc, protonated	znh+
8	Ti^-	Titanium atom anion	ti-
9	Ti⁺	Titanium atom cation	ti+
10	Sn	Tin atom	sn
11	Sn⁺	Tin cation	sn+
12	CH₂^-	methylene anion	ch2-
13	CH₄	Methane	ch4
14	CH₄^-	Methane anion	ch4-
15	CH₄⁺	Methane cation	ch4+
16	SiH₂D₂	silane-d2	sih2d2
17	SnH₄	Stannane	snh4
18	SiH₅⁺	Silane, protonated	sih5+
19	As	Arsenic atomic	as
20	Sb	Antimony atom	sb
21	SbH	Antimony monohydride	sbh
22	AsH₃⁺	Arsine cation	ash3+
23	SbH₃	Stibine	sbh3
24	AsH₄⁺	Arsonium	ash4+
25	NH₄	Ammonium radical	nh4
26	PH₄	Phosphoranyl radical	ph4
27	Cr	Chromium atom	cr
28	Te	Tellurium atom	te
29	Te⁺	Tellurium atom cation	te+
30	TeH	Telluryl radical	teh
31	H₂O^-	water anion	h2o-
32	H₂O⁺	water cation	h2o+
33	H₂Te	Hydrogen Telluride	h2te
34	Mn	Manganese atom	mn
35	I^-	Iodine atom anion	iodine-
36	I⁺	Iodine atom cation	iodine+
37	HI	Hydrogen iodide	hi
38	HI⁺	Hydrogen iodide cation	hi+
39	H₂I⁺	Iodonium	h2i+
40	Fe	Iron atom	fe
41	HeLi⁺	Helium Lithium cation	heli+
42	XeH⁺	Xenon, protonated	xeh+
43	Co	Cobalt atom	cobalt
44	Ni	Nickel atom	ni
45	Cu₂	Copper diatomic	cu2
46	LiAl	Lithium Aluminum	lial
47	B₂^-	Boron diatomic anion	b2-
48	HBBH	Diborane(2)	hbbh
49	B₂H₆⁺	Diborane cation	b2h6
50	CaC	Calcium monocarbide	cac
51	SiGe	Silicon Germanium	sige
52	C₂H₂	Acetylene	c2h2
53	H₂CC^-	vinylidene anion	h2cc-
54	HCCH^-	acetylene anion	c2h2-
55	Si₂H₂	disilyne	si2h2
56	CuCH₃	monomethyl copper	cuch3
57	C₂H₄	Ethylene	c2h4
58	C₂H₄^-	Ethylene anion	c2h4-
59	C₂H₄⁺	Ethylene cation	c2h4+
60	Si₂H₄	Disilene	si2h4
61	C₂H₆	Ethane	c2h6
62	C₂H₆⁺	ethane cation	c2h6+
63	LiP	Lithium monophosphide	lip
64	MgN	Magnesium Nitride	mgn
65	BN^-	boron nitride anion	bn-
66	BN⁺	boron nitride cation	bn+
67	TiN	Titanium mononitride	tin
68	SbN	Antimony nitride	sbn
69	HCN^-	Hydrogen cyanide anion	hcn-
70	HNC⁺	hydrogen isocyanide cation	hnc+
71	HCP⁺	Phosphaethyne cation	hcp+
72	LiNH₂	lithium amide	linh2
73	H₂NN	Isodiazene	h2nn
74	CH₂NH⁺	Methanimine cation	ch2nh+
75	CHNH₂	aminomethylene	chnh2
76	CHNH₂⁺	Aminocarbene cation	chnh2+
77	BH₂NH₂	Boranamine	bh2nh2
78	N₂H₄	Hydrazine	n2h4
79	N₂H₄⁺	hydrazine cation	n2h4+
80	CH₃NH₂	methyl amine	ch3nh2
81	CH₃NH₂⁺	methyl amine cation	ch3nh2+
82	SiH₃NH₂	Silane, amino	sih3nh2
83	BH₃PH₃	borane phosphine	bh3ph3
84	NH₃NH₃	Ammonia Dimer	nh3nh3
85	N₂H₇⁺	ammonia ammonium dimer	n2h7+
86	LiSe	Lithium monoselenide	lise
87	GaS	Gallium monosulfide	gas
88	BO⁺	boron monoxide cation	bo+
89	SiSe	Silicon Monoselenide	sise
90	SiSe⁺	Silicon Monoselenide cation	sise+
91	GeSe	Germanium monoselenide	gese
92	O₂^--	dioxygen dianion	o2--
93	TeO	Tellurium monoxide	teo
94	Se₂^-	selenium diatomic anion	se2-
95	Te₂	Tellurium diatomic	te2
96	CaOH	Calcium monohydroxide	caoh
97	COH	Hydroxymethylidyne	coh
98	HNO^-	Nitrosyl hydride anion	hno-
99	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
100	SOH	Sulfur Hydroxide	soh
101	SOH⁺	Sulfur Monoxide, protonated	soh+
102	H₂CSe	Selenoformaldehyde	h2cse
103	H₂OO	water oxide	h2oo
104	HOSH	hydrogen thioperoxide	hosh
105	H₂Se₂	hydrogen diselenide	h2se2
106	NH₂OH⁺	Hydroxylamine cation	nh2oh+
107	NH₂SH	Thiohydroxylamine	nh2sh
108	NH₃S	sulfidoazane	nh3s
109	CH₃OH	Methyl alcohol	ch3oh
110	CH₃OH^-	Methyl alcohol anion	ch3oh-
111	CH₃SH	Methanethiol	ch3sh
112	CH₃SH⁺	Methanethiol cation	ch3sh+
113	SiH₃OH	silanol	sih3oh
114	CH₃SeH	Methane selenol	ch3seh
115	NH₂OH₂⁺	protonated hydroxylamine	nh2oh2+
116	NH₃OH⁺	N-protonated hydroxylamine	nh3oh+
117	H₂ONH₃	Water Ammonia Dimer	h2onh3
118	LiI	Lithium Iodide	lii
119	NaI	Sodium Iodide	nai
120	KI	Potassium Iodide	ki
121	ZnF^-	Zinc monofluoride anion	znf-
122	ZnF⁺	Zinc monofluoride cation	znf+
123	CaBr	Calcium monobromide	cabr
124	BF^-	Boron monofluoride anion	bf-
125	BF⁺	Boron monofluoride cation	bf+
126	AlBr	Aluminum monobromide	albr
127	AlI	Aluminum monoiodide	ali
128	GaBr	Gallium monobromide	gabr
129	CF⁺	carbon monofluoride cation	cf+
130	GeCl⁺	Germanium monochloride cation	gecl+
131	SiBr⁺	Silicon monobromide cation	sibr+
132	NF^-	nitrogen monofluorine anion	nf-
133	NF⁺	nitrogen monofluoirde cation	nf+
134	PBr	Phosphorus monobromide	pbr
135	SbF	Antimony monofluoride	sbf
136	SbCl	Antimony monochloride	sbcl
137	FO^-	flourine oxide anion	fo-
138	FO⁺	fluorine monoxide cation	fo+
139	BrO⁺	Bromine monoxide cation	bro+
140	SBr	Sulfur monobromide radical	sbr
141	SBr⁺	Sulfur monobromide cation	sbr+
142	IO	Iodine monoxide	io
143	SeBr	Selenium monobromide	sebr
144	ClF^-	clorine monofluoride anion	clf-
145	I₂	Iodine diatomic	i2
146	HSiF	fluorosilylene	hsif
147	HSiCl	Chlorosilylene	hsicl
148	HSiBr	monobromosilylene	hsibr
149	HOCl⁺	hypochlorous acid cation	hocl+
150	HOI	Hypoiodous acid	hoi
151	FHF	Hydrogen difluoride	fhf
152	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
153	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
154	CH₂F⁺	fluoromethyl cation	ch2f+
155	CH₂Cl⁺	chloromethyl cation	ch2cl+
156	NH₂Cl	chloramine	nh2cl
157	H₂F₂	Hydrogen fluoride dimer	h2f2
158	CH₃F⁺	methyl fluoride cation	ch3f+
159	CH₃Cl⁺	Methyl chloride cation	ch3cl+
160	GeH₃F	monofluorogermane	geh3f
161	GeH₃Cl	monochlorogermane	geh3cl
162	CH₃I	methyl iodide	ch3i
163	SiH₃I	Silyl Iodide	sih3i
164	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
165	CH₃ClH⁺	methyl chloride, protonated	ch3clh+
166	NH₄Cl	Ammonium chloride	nh4cl
167	LiNe⁺	Lithium Neon cation	line+
168	SiC₂	Silicon dicarbide	sic2
169	C₃H₆	Cyclopropane	c3h6
170	CH₂CHCH₃	Propene	propene
171	Si₃H₈	trisilane	si3h8
172	NaCN	Sodium Cyanide	nacn
173	CuCN	Copper cyanide	cucn
174	AlCN	Aluminum monocyanide	alcn
175	AlNC	Aluminum isocyanide	alnc
176	CNN	Diazocarbene	cnn
177	N₃^-	azide anion	n3-
178	HCNN	diazomethyl radical	hcnn
179	HN₃⁺	Hydrazoic acid cation	hn3+
180	CH₂N₂	diazirine	ch2n2
181	CH₂NN	diazomethane	ch2nn
182	HNNNH⁺	1,2-Triazadienium	n2h3+
183	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
184	CH₃CN	Acetonitrile	ch3cn
185	CH₃CN^-	acetonitrile anion	ch3cn-
186	CH₃CN⁺	Acetonitrile cation	ch3cn+
187	CHNCH₂	2H-Azirine	c157164
188	CHNHCH	1H-Azirine	chnhch
189	HCNCH₂⁺	2H-Azirine cation	hcnch2+
190	NH₂CNH⁺	cyanamide, cn protonated	nh2cnh+
191	NH₃CN⁺	cyanamide, amine protonated	nh3cn+
192	NHCHNH₂	aminomethanimine	cn2h4
193	C₂H₅N	Aziridine	c2h5n
194	NH₂BHNH₂	diaminoborane	nh2bhnh2
195	CH₃NHCH₃	Dimethylamine	ch3nhch3
196	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
197	Na₂S	Sodium sulfide	na2s
198	LiO₂	Lithium dioxide	lio2
199	NaO₂	Sodium superoxide	nao2
200	CO₂	Carbon dioxide	co2
201	CO₂^-	Carbon dioxide anion	co2-
202	CO₂⁺	Carbon dioxide cation	co2+
203	CS₂	Carbon disulfide	cs2
204	CS₂^-	Carbon disulfide anion	cs2-
205	CS₂⁺	Carbon disulfide cation	cs2+
206	SCSe	Carbon sulfide selenide	scse
207	SCTe	Carbon sulfide Telluride	scte
208	NSO	sulfinyl amidogen	NSO
209	SNO	Nitrogen oxide sulfide	sno
210	TeO₂	Tellurium Dioxide	teo2
211	CS₂H⁺	Carbon disulfide, protonated	cs2h+
212	HNCO	Isocyanic acid	hnco
213	HNCS	Isothiocyanic acid	hncs
214	HSCN	thiocyanic acid	hscn
215	HNNO	nitrosoazane	hnno
216	C₂H₂O	Oxirene	oxirene
217	CH₂CS	Thioketene	ch2cs
218	CH₂O₂	Dioxirane	diox
219	NaOCH₃	Sodium methoxide	naoch3
220	CH₃CO^-	Acetyl anion	ch3co-
221	CH₂NOH	formaldoxime	ch2noh
222	CHONH₂	formamide	formamide
223	CHSNH₂	thioformamide	chsnh2
224	NHCHSH	Methanimidothioic acid	nhchsh
225	CH₃OO⁺	methylperoxy cation	ch3oo+
226	C₂H₄O	Ethylene oxide	c2h4o
227	C₂H₄O⁺	ethylene oxide cation	c2h4o+
228	CH₃CHO⁺	acetaldehyde cation	ch3cho+
229	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-	h2coch2+
230	CH₂CHSH	Ethenethiol	ch2chsh
231	NH₂CHOH⁺	Formamide, O-protonated	nh2choh+
232	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
233	CH₃SSH	Hydrogen methyl disulfide	ch3ssh
234	HSCH₂SH	Methanedithiol	ch4s2
235	H₂OH₂CO	water formaldehyde dimer	h2oh2co
236	NH₂CH₂OH	aminomethanol	nh2ch2oh
237	CH₃CH₂OH	Ethanol	etoh
238	CH₃OCH₃	Dimethyl ether	meome
239	CH₃SCH₃⁺	dimethyl sulfide cation	mesme+
240	CH₃OHH₂O	methanol water dimer	ch3ohh2o
241	H₂OCH₃OH	water methanol dimer	h2och3oh
242	FBO	Boron monofluoride monoxide	fbo
243	ZnCl₂	Zinc dichloride	zncl2
244	BeBr₂	Beryllium bromide	bebr2
245	CaBr₂	Calcium dibromide	cabr2
246	OPCl	Phosphorus oxychloride	opcl
247	FOO⁺	Fluorine dioxide cation	foo+
248	BrOO	Bromine dioxide	broo
249	PF₂	Phosphorus difluoride	pf2
250	PF₂⁺	Phosphorus difluoride cation	pf2+
251	SeF₂	Selenium difluoride	sef2
252	SeCl₂	Selenium Dichloride	secl2
253	SBr₂	Sulfur dibromide	sbr2
254	SeBr₂	Selenium dibromide	sebr2
255	Br₃^-	tribromide anion	br3-
256	I₃^-	triiodide	i3-
257	SFCl	Sulfur chloride fluoride	sfcl
258	CHF₂⁺	difluoromethyl cation	chf2+
259	CHFCl	Chlorofluoromethyl radical	chfcl
260	CHFCl⁺	Chlorofluoromethyl cation	chfcl+
261	CHCl₂⁺	dichloromethyl cation	chcl2+
262	CHBr₂	dibromomethyl radical	chbr2
263	NHF₂	difluoramine	nhf2
264	NHCl₂	dichloroamine	nhcl2
265	CH₂F₂	Methane, difluoro-	ch2f2
266	SiH₂F₂	difluorosilane	sih2f2
267	CH₂Cl₂	Methylene chloride	ch2cl2
268	CH₂BrF	Methane, bromofluoro-	ch2fbr
269	CH₂FI	fluoroiodomethane	ch2fi
270	CH₂ClI	chloroiodomethane	ch2cli
271	CH₂BrI	bromoiodomethane	ch2bri
272	CH₂I₂	Diiodomethane	ch2i2
273	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
274	CH₂CHF	Ethene, fluoro-	ch2chf
275	CH₂CHF⁺	fluoroethene cation	ch2chf+
276	C₂H₃Cl	Ethene, chloro-	ch2chcl
277	C₂H₃I	Vinyl iodide	c2h3i
278	CH₂FOH	fluoromethanol	ch2foh
279	C₂H₅F	fluoroethane	c2h5f
280	CH₃CH₂Cl	Ethyl chloride	c2h5cl
281	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
282	C₂H₅I	Ethyl iodide	c2h5i
283	XeF₂	Xenon difluoride	xef2
284	C₄H₄	Tetrahedrane	c4h4
285	CH₂CHCHCH₂	1,3-Butadiene	c106990
286	CHCCH₂CH₃	1-Butyne	c107006
287	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
288	B(CH₃)₃	trimethylborane	bme3
289	Al(CH₃)₃	trimethyl aluminum	tma
290	CH₃CH(CH₃)CH₃	Isobutane	isobutane
291	SiH(CH₃)₃	trimethylsilane	trimsi
292	H₂CNCN	cyanamide, methylene	ch2ncn
293	HNCCNH	Ethenediimine	hnccnh
294	C₃H₃N	acrylonitrile	ch2chcn
295	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
296	C₂H₅CN	ethyl cyanide	c2h5cn
297	CH₅N₃	Guanidine	guanidine
298	C₄H₆	Bicyclo[1.1.0]butane	c157335
299	H₂NCHCHNH₂	diaminoethylene	dae
300	C₃H₇N	Azetidine	azet
301	C₄H₈	cyclobutane	cbutane
302	C₂H₈N₂	Ethylenediamine	ethdiam
303	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
304	N(CH₃)₃	Trimethylamine	trimeam
305	NH₂CH₂CH₂CH₃	1-Propanamine	pram1
306	N(SiH₃)₃	trisilylamine	tsa
307	As(CH₃)₃	trimethyl arsine	tmas
308	Li₂O₂	dilithium dioxide	li2o2
309	Na₂O₂	disodium dioxide	na2o2
310	K₂O₂	dipotassium dioxide	k2o2
311	CS₃^--	Carbonotrithioate	cs3--
312	SO₃^--	Sulfate dianion	so3--
313	S₄	Sulfur tetramer	s4
314	TeO₃	Tellurium trioxide	teo3
315	HCO₃^-	bicarbonate anion	hco3-
316	C₂H₂CO	cyclopropenone	c2h2co
317	C₃H₂O	Propadienal	c3h2o
318	HCCCHO	2-propynal	hcccho
319	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
320	H₂CS₃	thiocarbonic acid	h2cs3
321	C₂H₃NO	Nitrosoethylene	c2h3no
322	CH₃NCO	methylisocyante	ch3nco
323	HOCH₂CN	cyanomethanol	hoch2cn
324	CH₃COO^-	acetate anion	ch3coo-
325	CH₃NO₂	Methane, nitro-	ch3no2
326	H₃AlO₃	Aluminum hydroxide	h3alo3
327	C₃H₄O	2-Propyn-1-ol	c107197
328	CH₂CHCHO	Acrolein	c3h4o
329	NH₂CONH₂	Urea	urea
330	NH₂CONH₂⁺	Urea cation	urea+
331	NH₂CSNH₂	Thiourea	thiourea
332	CH₃COOH	Acetic acid	ch3cooh
333	CH₃OCHO	methyl formate	ch3ocho
334	CHOCH₂OH	hydroxy acetaldehyde	haa
335	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
336	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
337	HCOOHH₂O	Formic acid water dimer	hcoohh2o
338	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
339	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
340	CH₃C(OH)=NH	Ethaninidic acid	eia
341	CH₃CHNOH	Acetaldoxime	acetaldoxime
342	CH₃CONH₂	Acetamide	acetamide
343	HCONHCH₃	N-methylformamide	nmfa
344	CH₃CSNH₂	Ethanethioamide	ch3csnh2
345	C₃H₆O	2-Propen-1-ol	c107186
346	C₃H₆O	Propylene oxide	prox
347	CH₃CH₂CHO	Propanal	propanal
348	CH₃COCH₃	Acetone	acetone
349	CH₃COCH₃^-	acetone anion	ch3coch3-
350	C₃H₆S	Thietane	thietane
351	C₂H₆O₂	1,2-Ethanediol	ethdiol
352	CH₃SOCH₃	Dimethyl sulfoxide	dmso
353	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
354	HOCH₂CH₂NH₂	monoethanolamine	mea
355	C₃H₇OH	1-Propanol	proh
356	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
357	C₃H₇SH	1-Propanethiol	prsh
358	CH₃CHSHCH₃	2-Propanethiol	isoprsh
359	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
360	Li₂F₂	Lithium fluoride dimer	li2f2
361	Na₂F₂	Sodium Fluoride Dimer	na2f2
362	CF₂O	Carbonic difluoride	f2co
363	CF₂O⁺	Carbonic difluoride cation	f2co+
364	COFCl	Carbonic chloride fluoride	cofcl
365	CCl₂O	Phosgene	cl2co
366	BClF₂	Chlorodifluoroborane	bclf2
367	BCl₃⁺	Boron Trichloride cation	bcl3+
368	AlBr₃	Aluminum Bromide	albr3
369	ClO₃	Chlorine trioxide	clo3
370	BrO₃^-	Bromate anion	bro3-
371	CF₂Cl	difluorochloromethyl radical	cf2cl
372	CFCl₂	dichlorofluoromethyl radical	cfcl2
373	CBr₃	tribromomethyl radical	cbr3
374	SSCl₂	Thiothionyl chloride	sscl2
375	SbF₃	Antimony Trifluoride	sbf3
376	SbCl₃	Antimony Trichloride	sbcl3
377	AsBr₃	Arsenic tribromide	asbr3
378	NI₃	Nitrogen triiodide	ni3
379	PI₃	Phosphorus triiodide	pi3
380	IF₃	iodone trifluoride	if3
381	CHF₃	Methane, trifluoro-	chf3
382	CHF₂Cl	difluorochloromethane	chf2cl
383	SiHF₃	trifluorosilane	sihf3
384	CHFCl₂	fluorodichloromethane	chfcl2
385	CHCl₃	Chloroform	chcl3
386	CHF₂I	difluoroiodomethane	chf2i
387	CHBr₂F	dibromofluoromethane	chbr2f
388	CHFClI	fluorochloroiodomethane	chfcli
389	CHCl₂I	dichloroiodomethane	chcl2i
390	CHClBr₂	Methane, dibromochloro-	chclbr2
391	CHBr₃	bromoform	chbr3
392	CHI₃	Iodoform	chi3
393	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
394	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
395	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
396	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
397	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
398	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
399	CH₂ClCHO	chloroacetaldehyde	ch2clcho
400	CH₃COCl	Acetyl Chloride	ch3cocl
401	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
402	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
403	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
404	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
405	CH₂CFCH₃	2-fluoropropene	2fpro
406	CH₂CHCH₂F	Allyl Fluoride	allylf
407	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
408	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
409	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
410	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
411	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
412	CH₃CH₂CH₂Br	n-propyl bromide	prbr
413	CH₃CHBrCH₃	i-propyl bromide	iprbr
414	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
415	C₅H₄	pentatetraene	ptrene
416	C₅H₅^-	cylopentadienyl anion	c5h5-
417	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
418	C₅H₇	1,3-pentadienyl radical	pdyl
419	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
420	C₅H₈	Bicyclo[1.1.1]pentane	bcp
421	C₅H₈	Cyclopentene	c142290
422	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
423	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
424	C₅H₁₂	Butane, 2-methyl-	buta2
425	C₅H₁₂	Pentane	pentane
426	Si(CH₃)₄	tetramethylsilane	tms
427	C₃H₂N₂	Malononitrile	c3h2n2
428	CH₂N₄	1H-Tetrazole	1htz
429	C₂H₃N₃	1H-1,2,4-Triazole	c288880
430	C₃H₄N₂	1H-Imidazole	1himidaz
431	C₃H₄N₂	1H-Pyrazole	1hpyraz
432	C₄H₅N	2H-pyrrole	pyrrole2
433	C₄H₅N	3H-pyrrole	pyrrole3
434	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
435	C₃H₆N₂	3-Aminopropionitrile	c151188
436	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
437	CH₃CH₂CH₂CN	Butanenitrile	c109740
438	C₅H₈	Bicyclo[2.1.0]pentane	c185944
439	C₅H₈	Spiropentane	c157404
440	C₄H₉N	Pyrrolidine	pyrrolidine
441	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
442	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
443	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
444	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
445	NH(C₂H₅)₂	diethylamine	dea
446	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
447	B₂O₃	diboron trioxide	b2o3
448	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
449	CHOCOOH	oxo acetic acid	oaa
450	CHOOCHO	diformyl ether	choocho
451	C₃H₃NO	Isoxazole	isox
452	C₃H₃NO	Oxazole	oxazole
453	C₃H₃NS	Thiazole	thiazole
454	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
455	C₄H₄O	Furan	furan
456	C₄H₄O⁺	Furan cation	furan+
457	C₄H₄S	Thiophene	furans
458	C₄H₄Se	selenophene	c4h4se
459	C₃H₄O₂	β–Propiolactone	beta
460	C₃H₄O₂	2-Propenoic acid	propenoic2
461	C₃H₄O₂	Methyl glyoxal	megly
462	C₂H₄O₃	trioxolane124	triox
463	HOCH₂COOH	Hydroxyacetic acid	hac
464	CH₂CHCONH₂	Acrylamide	c79061
465	CH₅N₃S	Hydrazinecarbothioamide	c79196
466	H₂NCH₂COOH	Glycine	glycine
467	CH₂CHOCHCH₂	Vinyl ether	vinylether
468	CH₃CH₂COOH	Propanoic Acid	propanoic
469	CH₃COOCH₃	methyl acetate	aame
470	HCOOC₂H₅	Ethyl formate	faee
471	C₃H₇NO	dimethylformamide	dmf
472	C₃H₇NO	Propanamide	propanam
473	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
474	C₄H₈O	Furan, tetrahydro-	thf
475	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
476	CH₃COCH₂CH₃	2-Butanone	buta2one
477	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
478	CHOCH₂CH₂CH₃	Butanal	butanal
479	C₃H₈O₂	Methane, dimethoxy-	c109875
480	C₃H₈O₂	Propylene glycol	c57556
481	C₃H₈S₂	1,3-Propanedithiol	c109808
482	C₄H₁₀O	1-Butanol	butanol1
483	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
484	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
485	C₄H₁₀O	Ethoxy ethane	etoet
486	C₄H₁₀O⁺	1-Butanol cation	butanol1+
487	C₂H₅SC₂H₅	Diethyl sulfide	etset
488	C₄H₉SH	1-Butanethiol	bush
489	CF₄	Carbon tetrafluoride	cf4
490	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
491	CF₂Cl₂	difluorodichloromethane	cf2cl2
492	CFCl₃	Trichloromonofluoromethane	cfcl3
493	CCl₄	Carbon tetrachloride	ccl4
494	CCl₄⁺	Carbon tetrachloride cation	ccl4+
495	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
496	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
497	CF₃I	trifluoroiodomethane	cf3i
498	CBrCl₃	Methane, bromotrichloro-	cbrcl3
499	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
500	CBr₂ClF	dibromochlorofluoromethane	cbr2clf

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

NaH^-

sodium hydride anion

nah-

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

ZnH⁺

Zinc, protonated

znh+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH₂^-

methylene anion

ch2-

CH₄

Methane

ch4

CH₄^-

Methane anion

ch4-

CH₄⁺

Methane cation

ch4+

SiH₂D₂

silane-d2

sih2d2

SnH₄

Stannane

snh4

SiH₅⁺

Silane, protonated

sih5+

Arsenic atomic

Antimony atom

SbH

Antimony monohydride

sbh

AsH₃⁺

Arsine cation

ash3+

SbH₃

Stibine

sbh3

AsH₄⁺

Arsonium

ash4+

NH₄

Ammonium radical

nh4

PH₄

Phosphoranyl radical

ph4

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂O^-

water anion

h2o-

H₂O⁺

water cation

h2o+

H₂Te

Hydrogen Telluride

h2te

Manganese atom

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

HeLi⁺

Helium Lithium cation

heli+

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Cu₂

Copper diatomic

cu2

LiAl

Lithium Aluminum

lial

B₂^-

Boron diatomic anion

b2-

HBBH

Diborane(2)

hbbh

B₂H₆⁺

Diborane cation

b2h6

CaC

Calcium monocarbide

cac

SiGe

Silicon Germanium

sige

C₂H₂

Acetylene

c2h2

H₂CC^-

vinylidene anion

h2cc-

HCCH^-

acetylene anion

c2h2-

Si₂H₂

disilyne

si2h2

CuCH₃

monomethyl copper

cuch3

C₂H₄

Ethylene

c2h4

C₂H₄^-

Ethylene anion

c2h4-

C₂H₄⁺

Ethylene cation

c2h4+

Si₂H₄

Disilene

si2h4

C₂H₆

Ethane

c2h6

C₂H₆⁺

ethane cation

c2h6+

LiP

Lithium monophosphide

lip

MgN

Magnesium Nitride

mgn

BN^-

boron nitride anion

bn-

BN⁺

boron nitride cation

bn+

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HCN^-

Hydrogen cyanide anion

hcn-

HNC⁺

hydrogen isocyanide cation

hnc+

HCP⁺

Phosphaethyne cation

hcp+

LiNH₂

lithium amide

linh2

H₂NN

Isodiazene

h2nn

CH₂NH⁺

Methanimine cation

ch2nh+

CHNH₂

aminomethylene

chnh2

CHNH₂⁺

Aminocarbene cation

chnh2+

BH₂NH₂

Boranamine

bh2nh2

N₂H₄

Hydrazine

n2h4

N₂H₄⁺

hydrazine cation

n2h4+

CH₃NH₂

methyl amine

ch3nh2

CH₃NH₂⁺

methyl amine cation

ch3nh2+

SiH₃NH₂

Silane, amino

sih3nh2

BH₃PH₃

borane phosphine

bh3ph3

NH₃NH₃

Ammonia Dimer

nh3nh3

N₂H₇⁺

ammonia ammonium dimer

n2h7+

LiSe

Lithium monoselenide

lise

GaS

Gallium monosulfide

gas

BO⁺

boron monoxide cation

bo+

SiSe

Silicon Monoselenide

sise

SiSe⁺

Silicon Monoselenide cation

sise+

GeSe

Germanium monoselenide

gese

O₂^--

dioxygen dianion

o2--

TeO

Tellurium monoxide

teo

Se₂^-

selenium diatomic anion

se2-

Te₂

Tellurium diatomic

te2

CaOH

Calcium monohydroxide

caoh

COH

Hydroxymethylidyne

coh

HNO^-

Nitrosyl hydride anion

hno-

HSO⁺

Sulfur Monoxide, S-protonated

HSO+

100

SOH

Sulfur Hydroxide

soh

101

SOH⁺

Sulfur Monoxide, protonated

soh+

102

H₂CSe

Selenoformaldehyde

h2cse

103

H₂OO

water oxide

h2oo

104

HOSH

hydrogen thioperoxide

hosh

105

H₂Se₂

hydrogen diselenide

h2se2

106

NH₂OH⁺

Hydroxylamine cation

nh2oh+

107

NH₂SH

Thiohydroxylamine

nh2sh

108

NH₃S

sulfidoazane

nh3s

109

CH₃OH

Methyl alcohol

ch3oh

110

CH₃OH^-

Methyl alcohol anion

ch3oh-

111

CH₃SH

Methanethiol

ch3sh

112

CH₃SH⁺

Methanethiol cation

ch3sh+

113

SiH₃OH

silanol

sih3oh

114

CH₃SeH

Methane selenol

ch3seh

115

NH₂OH₂⁺

protonated hydroxylamine

nh2oh2+

116

NH₃OH⁺

N-protonated hydroxylamine

nh3oh+

117

H₂ONH₃

Water Ammonia Dimer

h2onh3

118

LiI

Lithium Iodide

lii

119

NaI

Sodium Iodide

nai

120

Potassium Iodide

121

ZnF^-

Zinc monofluoride anion

znf-

122

ZnF⁺

Zinc monofluoride cation

znf+

123

CaBr

Calcium monobromide

cabr

124

BF^-

Boron monofluoride anion

bf-

125

BF⁺

Boron monofluoride cation

bf+

126

AlBr

Aluminum monobromide

albr

127

AlI

Aluminum monoiodide

ali

128

GaBr

Gallium monobromide

gabr

129

CF⁺

carbon monofluoride cation

cf+

130

GeCl⁺

Germanium monochloride cation

gecl+

131

SiBr⁺

Silicon monobromide cation

sibr+

132

NF^-

nitrogen monofluorine anion

nf-

133

NF⁺

nitrogen monofluoirde cation

nf+

134

PBr

Phosphorus monobromide

pbr

135

SbF

Antimony monofluoride

sbf

136

SbCl

Antimony monochloride

sbcl

137

FO^-

flourine oxide anion

fo-

138

FO⁺

fluorine monoxide cation

fo+

139

BrO⁺

Bromine monoxide cation

bro+

140

SBr

Sulfur monobromide radical

sbr

141

SBr⁺

Sulfur monobromide cation

sbr+

142

Iodine monoxide

143

SeBr

Selenium monobromide

sebr

144

ClF^-

clorine monofluoride anion

clf-

145

I₂

Iodine diatomic

146

HSiF

fluorosilylene

hsif

147

HSiCl

Chlorosilylene

hsicl

148

HSiBr

monobromosilylene

hsibr

149

HOCl⁺

hypochlorous acid cation

hocl+

150

HOI

Hypoiodous acid

hoi

151

FHF

Hydrogen difluoride

fhf

152

ClFH⁺

Chlorine fluoride, F-protonated

clfh+

153

FClH⁺

Chlorine fluoride, Cl-protonated

fclh+

154

CH₂F⁺

fluoromethyl cation

ch2f+

155

CH₂Cl⁺

chloromethyl cation

ch2cl+

156

NH₂Cl

chloramine

nh2cl

157

H₂F₂

Hydrogen fluoride dimer

h2f2

158

CH₃F⁺

methyl fluoride cation

ch3f+

159

CH₃Cl⁺

Methyl chloride cation

ch3cl+

160

GeH₃F

monofluorogermane

geh3f

161

GeH₃Cl

monochlorogermane

geh3cl

162

CH₃I

methyl iodide

ch3i

163

SiH₃I

Silyl Iodide

sih3i

164

NH₃Cl⁺

protonated monochloroammonia

nh3cl+

165

CH₃ClH⁺

methyl chloride, protonated

ch3clh+

166

NH₄Cl

Ammonium chloride

nh4cl

167

LiNe⁺

Lithium Neon cation

line+

168

SiC₂

Silicon dicarbide

sic2

169

C₃H₆

Cyclopropane

c3h6

170

CH₂CHCH₃

Propene

propene

171

Si₃H₈

trisilane

si3h8

172

NaCN

Sodium Cyanide

nacn

173

CuCN

Copper cyanide

cucn

174

AlCN

Aluminum monocyanide

alcn

175

AlNC

Aluminum isocyanide

alnc

176

CNN

Diazocarbene

cnn

177

N₃^-

azide anion

n3-

178

HCNN

diazomethyl radical

hcnn

179

HN₃⁺

Hydrazoic acid cation

hn3+

180

CH₂N₂

diazirine

ch2n2

181

CH₂NN

diazomethane

ch2nn

182

HNNNH⁺

1,2-Triazadienium

n2h3+

183

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

184

CH₃CN

Acetonitrile

ch3cn

185

CH₃CN^-

acetonitrile anion

ch3cn-

186

CH₃CN⁺

Acetonitrile cation

ch3cn+

187

CHNCH₂

2H-Azirine

c157164

188

CHNHCH

1H-Azirine

chnhch

189

HCNCH₂⁺

2H-Azirine cation

hcnch2+

190

NH₂CNH⁺

cyanamide, cn protonated

nh2cnh+

191

NH₃CN⁺

cyanamide, amine protonated

nh3cn+

192

NHCHNH₂

aminomethanimine

cn2h4

193

C₂H₅N

Aziridine

c2h5n

194

NH₂BHNH₂

diaminoborane

nh2bhnh2

195

CH₃NHCH₃

Dimethylamine

ch3nhch3

196

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

197

Na₂S

Sodium sulfide

na2s

198

LiO₂

Lithium dioxide

lio2

199

NaO₂

Sodium superoxide

nao2

200

CO₂

Carbon dioxide

co2

201

CO₂^-

Carbon dioxide anion

co2-

202

CO₂⁺

Carbon dioxide cation

co2+

203

CS₂

Carbon disulfide

cs2

204

CS₂^-

Carbon disulfide anion

cs2-

205

CS₂⁺

Carbon disulfide cation

cs2+

206

SCSe

Carbon sulfide selenide

scse

207

SCTe

Carbon sulfide Telluride

scte

208

NSO

sulfinyl amidogen

NSO

209

SNO

Nitrogen oxide sulfide

sno

210

TeO₂

Tellurium Dioxide

teo2

211

CS₂H⁺

Carbon disulfide, protonated

cs2h+

212

HNCO

Isocyanic acid

hnco

213

HNCS

Isothiocyanic acid

hncs

214

HSCN

thiocyanic acid

hscn

215

HNNO

nitrosoazane

hnno

216

C₂H₂O

Oxirene

oxirene

217

CH₂CS

Thioketene

ch2cs

218

CH₂O₂

Dioxirane

diox

219

NaOCH₃

Sodium methoxide

naoch3

220

CH₃CO^-

Acetyl anion

ch3co-

221

CH₂NOH

formaldoxime

ch2noh

222

CHONH₂

formamide

223

CHSNH₂

thioformamide

chsnh2

224

NHCHSH

Methanimidothioic acid

nhchsh

225

CH₃OO⁺

methylperoxy cation

ch3oo+

226

C₂H₄O

Ethylene oxide

c2h4o

227

C₂H₄O⁺

ethylene oxide cation

c2h4o+

228

CH₃CHO⁺

acetaldehyde cation

ch3cho+

229

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

h2coch2+

230

CH₂CHSH

Ethenethiol

ch2chsh

231

NH₂CHOH⁺

Formamide, O-protonated

nh2choh+

232

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

233

CH₃SSH

Hydrogen methyl disulfide

ch3ssh

234

HSCH₂SH

Methanedithiol

ch4s2

235

H₂OH₂CO

water formaldehyde dimer

h2oh2co

236

NH₂CH₂OH

aminomethanol

nh2ch2oh

237

CH₃CH₂OH

Ethanol

etoh

238

CH₃OCH₃

Dimethyl ether

meome

239

CH₃SCH₃⁺

dimethyl sulfide cation

mesme+

240

CH₃OHH₂O

methanol water dimer

ch3ohh2o

241

H₂OCH₃OH

water methanol dimer

h2och3oh

242

FBO

Boron monofluoride monoxide

fbo

243

ZnCl₂

Zinc dichloride

zncl2

244

BeBr₂

Beryllium bromide

bebr2

245

CaBr₂

Calcium dibromide

cabr2

246

OPCl

Phosphorus oxychloride

opcl

247

FOO⁺

Fluorine dioxide cation

foo+

248

BrOO

Bromine dioxide

broo

249

PF₂

Phosphorus difluoride

pf2

250

PF₂⁺

Phosphorus difluoride cation

pf2+

251

SeF₂

Selenium difluoride

sef2

252

SeCl₂

Selenium Dichloride

secl2

253

SBr₂

Sulfur dibromide

sbr2

254

SeBr₂

Selenium dibromide

sebr2

255

Br₃^-

tribromide anion

br3-

256

I₃^-

triiodide

i3-

257

SFCl

Sulfur chloride fluoride

sfcl

258

CHF₂⁺

difluoromethyl cation

chf2+

259

CHFCl

Chlorofluoromethyl radical

chfcl

260

CHFCl⁺

Chlorofluoromethyl cation

chfcl+

261

CHCl₂⁺

dichloromethyl cation

chcl2+

262

CHBr₂

dibromomethyl radical

chbr2

263

NHF₂

difluoramine

nhf2

264

NHCl₂

dichloroamine

nhcl2

265

CH₂F₂

Methane, difluoro-

ch2f2

266

SiH₂F₂

difluorosilane

sih2f2

267

CH₂Cl₂

Methylene chloride

ch2cl2

268

CH₂BrF

Methane, bromofluoro-

ch2fbr

269

CH₂FI

fluoroiodomethane

ch2fi

270

CH₂ClI

chloroiodomethane

ch2cli

271

CH₂BrI

bromoiodomethane

ch2bri

272

CH₂I₂

Diiodomethane

ch2i2

273

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

274

CH₂CHF

Ethene, fluoro-

ch2chf

275

CH₂CHF⁺

fluoroethene cation

ch2chf+

276

C₂H₃Cl

Ethene, chloro-

ch2chcl

277

C₂H₃I

Vinyl iodide

c2h3i

278

CH₂FOH

fluoromethanol

ch2foh

279

C₂H₅F

fluoroethane

c2h5f

280

CH₃CH₂Cl

Ethyl chloride

c2h5cl

281

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

282

C₂H₅I

Ethyl iodide

c2h5i

283

XeF₂

Xenon difluoride

xef2

284

C₄H₄

Tetrahedrane

c4h4

285

CH₂CHCHCH₂

1,3-Butadiene

c106990

286

CHCCH₂CH₃

1-Butyne

c107006

287

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

288

B(CH₃)₃

trimethylborane

bme3

289

Al(CH₃)₃

trimethyl aluminum

tma

290

CH₃CH(CH₃)CH₃

Isobutane

isobutane

291

SiH(CH₃)₃

trimethylsilane

trimsi

292

H₂CNCN

cyanamide, methylene

ch2ncn

293

HNCCNH

Ethenediimine

hnccnh

294

C₃H₃N

acrylonitrile

ch2chcn

295

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

296

C₂H₅CN

ethyl cyanide

c2h5cn

297

CH₅N₃

Guanidine

guanidine

298

C₄H₆

Bicyclo[1.1.0]butane

c157335

299

H₂NCHCHNH₂

diaminoethylene

dae

300

C₃H₇N

Azetidine

azet

301

C₄H₈

cyclobutane

cbutane

302

C₂H₈N₂

Ethylenediamine

ethdiam

303

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

304

N(CH₃)₃

Trimethylamine

trimeam

305

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

306

N(SiH₃)₃

trisilylamine

tsa

307

As(CH₃)₃

trimethyl arsine

tmas

308

Li₂O₂

dilithium dioxide

li2o2

309

Na₂O₂

disodium dioxide

na2o2

310

K₂O₂

dipotassium dioxide

k2o2

311

CS₃^--

Carbonotrithioate

cs3--

312

SO₃^--

Sulfate dianion

so3--

313

S₄

Sulfur tetramer

314

TeO₃

Tellurium trioxide

teo3

315

HCO₃^-

bicarbonate anion

hco3-

316

C₂H₂CO

cyclopropenone

c2h2co

317

C₃H₂O

Propadienal

c3h2o

318

HCCCHO

2-propynal

hcccho

319

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

320

H₂CS₃

thiocarbonic acid

h2cs3

321

C₂H₃NO

Nitrosoethylene

c2h3no

322

CH₃NCO

methylisocyante

ch3nco

323

HOCH₂CN

cyanomethanol

hoch2cn

324

CH₃COO^-

acetate anion

ch3coo-

325

CH₃NO₂

Methane, nitro-

ch3no2

326

H₃AlO₃

Aluminum hydroxide

h3alo3

327

C₃H₄O

2-Propyn-1-ol

c107197

328

CH₂CHCHO

Acrolein

c3h4o

329

NH₂CONH₂

Urea

urea

330

NH₂CONH₂⁺

Urea cation

urea+

331

NH₂CSNH₂

Thiourea

thiourea

332

CH₃COOH

Acetic acid

ch3cooh

333

CH₃OCHO

methyl formate

ch3ocho

334

CHOCH₂OH

hydroxy acetaldehyde

haa

335

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

336

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

337

HCOOHH₂O

Formic acid water dimer

hcoohh2o

338

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

339

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

340

CH₃C(OH)=NH

Ethaninidic acid

eia

341

CH₃CHNOH

Acetaldoxime

acetaldoxime

342

CH₃CONH₂

Acetamide

acetamide

343

HCONHCH₃

N-methylformamide

nmfa

344

CH₃CSNH₂

Ethanethioamide

ch3csnh2

345

C₃H₆O

2-Propen-1-ol

c107186

346

C₃H₆O

Propylene oxide

prox

347

CH₃CH₂CHO

Propanal

propanal

348

CH₃COCH₃

Acetone

acetone

349

CH₃COCH₃^-

acetone anion

ch3coch3-

350

C₃H₆S

Thietane

thietane

351

C₂H₆O₂

1,2-Ethanediol

ethdiol

352

CH₃SOCH₃

Dimethyl sulfoxide

dmso

353

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

354

HOCH₂CH₂NH₂

monoethanolamine

mea

355

C₃H₇OH

1-Propanol

proh

356

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

357

C₃H₇SH

1-Propanethiol

prsh

358

CH₃CHSHCH₃

2-Propanethiol

isoprsh

359

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

360

Li₂F₂

Lithium fluoride dimer

li2f2

361

Na₂F₂

Sodium Fluoride Dimer

na2f2

362

CF₂O

Carbonic difluoride

f2co

363

CF₂O⁺

Carbonic difluoride cation

f2co+

364

COFCl

Carbonic chloride fluoride

cofcl

365

CCl₂O

Phosgene

cl2co

366

BClF₂

Chlorodifluoroborane

bclf2

367

BCl₃⁺

Boron Trichloride cation

bcl3+

368

AlBr₃

Aluminum Bromide

albr3

369

ClO₃

Chlorine trioxide

clo3

370

BrO₃^-

Bromate anion

bro3-

371

CF₂Cl

difluorochloromethyl radical

cf2cl

372

CFCl₂

dichlorofluoromethyl radical

cfcl2

373

CBr₃

tribromomethyl radical

cbr3

374

SSCl₂

Thiothionyl chloride

sscl2

375

SbF₃

Antimony Trifluoride

sbf3

376

SbCl₃

Antimony Trichloride

sbcl3

377

AsBr₃

Arsenic tribromide

asbr3

378

NI₃

Nitrogen triiodide

ni3

379

PI₃

Phosphorus triiodide

pi3

380

IF₃

iodone trifluoride

if3

381

CHF₃

Methane, trifluoro-

chf3

382

CHF₂Cl

difluorochloromethane

chf2cl

383

SiHF₃

trifluorosilane

sihf3

384

CHFCl₂

fluorodichloromethane

chfcl2

385

CHCl₃

Chloroform

chcl3

386

CHF₂I

difluoroiodomethane

chf2i

387

CHBr₂F

dibromofluoromethane

chbr2f

388

CHFClI

fluorochloroiodomethane

chfcli

389

CHCl₂I

dichloroiodomethane

chcl2i

390

CHClBr₂

Methane, dibromochloro-

chclbr2

391

CHBr₃

bromoform

chbr3

392

CHI₃

Iodoform

chi3

393

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

394

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

395

CHClCHCl

Ethene, 1,2-dichloro-, (E)-

chclchcle

396

CHClCHCl

Ethene, 1,2-dichloro-, (Z)-

chclchclz

397

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

398

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

399

CH₂ClCHO

chloroacetaldehyde

ch2clcho

400

CH₃COCl

Acetyl Chloride

ch3cocl

401

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

402

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

403

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

404

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

405

CH₂CFCH₃

2-fluoropropene

2fpro

406

CH₂CHCH₂F

Allyl Fluoride

allylf

407

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

408

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

409

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

410

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

411

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

412

CH₃CH₂CH₂Br

n-propyl bromide

prbr

413

CH₃CHBrCH₃

i-propyl bromide

iprbr

414

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

415

C₅H₄

pentatetraene

ptrene

416

C₅H₅^-

cylopentadienyl anion

c5h5-

417

C₅H₆

1-Buten-3-yne, 2-methyl-

c78808

418

C₅H₇

1,3-pentadienyl radical

pdyl

419

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

420

C₅H₈

Bicyclo[1.1.1]pentane

bcp

421

C₅H₈

Cyclopentene

c142290

422

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

423

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

424

C₅H₁₂

Butane, 2-methyl-

buta2

425

C₅H₁₂

Pentane

pentane

426

Si(CH₃)₄

tetramethylsilane

tms

427

C₃H₂N₂

Malononitrile

c3h2n2

428

CH₂N₄

1H-Tetrazole

1htz

429

C₂H₃N₃

1H-1,2,4-Triazole

c288880

430

C₃H₄N₂

1H-Imidazole

1himidaz

431

C₃H₄N₂

1H-Pyrazole

1hpyraz

432

C₄H₅N

2H-pyrrole

pyrrole2

433

C₄H₅N

3H-pyrrole

pyrrole3

434

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

435

C₃H₆N₂

3-Aminopropionitrile

c151188

436

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

437

CH₃CH₂CH₂CN

Butanenitrile

c109740

438

C₅H₈

Bicyclo[2.1.0]pentane

c185944

439

C₅H₈

Spiropentane

c157404

440

C₄H₉N

Pyrrolidine

pyrrolidine

441

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

442

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

443

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

444

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

445

NH(C₂H₅)₂

diethylamine

dea

446

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

447

B₂O₃

diboron trioxide

b2o3

448

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

449

CHOCOOH

oxo acetic acid

oaa

450

CHOOCHO

diformyl ether

choocho

451

C₃H₃NO

Isoxazole

isox

452

C₃H₃NO

Oxazole

oxazole

453

C₃H₃NS

Thiazole

thiazole

454

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

455

C₄H₄O

Furan

furan

456

C₄H₄O⁺

Furan cation

furan+

457

C₄H₄S

Thiophene

furans

458

C₄H₄Se

selenophene

c4h4se

459

C₃H₄O₂

β–Propiolactone

beta

460

C₃H₄O₂

2-Propenoic acid

propenoic2

461

C₃H₄O₂

Methyl glyoxal

megly

462

C₂H₄O₃

trioxolane124

triox

463

HOCH₂COOH

Hydroxyacetic acid

hac

464

CH₂CHCONH₂

Acrylamide

c79061

465

CH₅N₃S

Hydrazinecarbothioamide

c79196

466

H₂NCH₂COOH

Glycine

glycine

467

CH₂CHOCHCH₂

Vinyl ether

vinylether

468

CH₃CH₂COOH

Propanoic Acid

propanoic

469

CH₃COOCH₃

methyl acetate

aame

470

HCOOC₂H₅

Ethyl formate

faee

471

C₃H₇NO

dimethylformamide

dmf

472

C₃H₇NO

Propanamide

propanam

473

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

474

C₄H₈O

Furan, tetrahydro-

thf

475

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

476

CH₃COCH₂CH₃

2-Butanone

buta2one

477

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

478

CHOCH₂CH₂CH₃

Butanal

butanal

479

C₃H₈O₂

Methane, dimethoxy-

c109875

480

C₃H₈O₂

Propylene glycol

c57556

481

C₃H₈S₂

1,3-Propanedithiol

c109808

482

C₄H₁₀O

1-Butanol

butanol1

483

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

484

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

485

C₄H₁₀O

Ethoxy ethane

etoet

486

C₄H₁₀O⁺

1-Butanol cation

butanol1+

487

C₂H₅SC₂H₅

Diethyl sulfide

etset

488

C₄H₉SH

1-Butanethiol

bush

489

CF₄

Carbon tetrafluoride

cf4

490

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

491

CF₂Cl₂

difluorodichloromethane

cf2cl2

492

CFCl₃

Trichloromonofluoromethane

cfcl3

493

CCl₄

Carbon tetrachloride

ccl4

494

CCl₄⁺

Carbon tetrachloride cation

ccl4+

495

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

496

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

497

CF₃I

trifluoroiodomethane

cf3i

498

CBrCl₃

Methane, bromotrichloro-

cbrcl3

499

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

500

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

501

CCl₃I

trichloroiodomethane

ccl3i

502

CFBr₃

fluorotribromomethane

cfbr3

503

CFClBrI

fluorochlorobromoiodomethane

cfclbri

504

CF₂I₂

difluorodiiodomethane

cf2i2

505

CCl₂I₂

dichlorodiiodomethane

ccl2i2

506

CBr₃I

tribromoiododmethane

cbr3i

507

GeBr₄

Germanium tetrabromide

gebr4

508

CI₄

tetraiodomethane

ci4

509

SiI₄

silicon tetraiodide

sii4

510

SeF₄

Selenium tetrafluoride

sef4

511

SCl₄

Sulfur tetrachloride

scl4

512

C₂HF₃

Trifluoroethylene

c2hf3

513

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

514

CHClCCl₂

Trichloroethylene

chclccl2

515

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

516

CH₂ClCCCl

1,3-dichloropropyne

ch2clcccl

517

CHClCCHCl

1,3-dichloroallene

chclcchcl

518

CHCl₂CCH

3,3-dichloropropyne

chcl2cch

519

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

520

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

521

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

522

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

523

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

524

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

525

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

526

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

527

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

528

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

529

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

530

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

531

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

532

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

533

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

534

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

535

C₄H₉F

1-fluorobutane

butaf1

536

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

537

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

538

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

539

XeF₄

Xenon tetrafluoride

xef4

540

C₂H₂N₂O

Furazan

furazan

541

C₆H₆

Prismane

prismane

542

C₆H₆

2,4-Hexadiyne

hexadiyne

543

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

544

C₆H₆

Benzene

benzene

545

C₆H₆

Dewar Benzene

dewar

546

C₆H₆⁺

Benzene cation

c6h6+

547

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

548

C₆H₁₀

cyclohexene

549

C₆H₁₂

(1R,2R)-1,2-dimethylcyclobutane

dmcb12t

550

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

551

C₆H₁₂

3-methylenepentane

c760214

552

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

553

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

554

C₆H₁₂

Cyclohexane

cyclohexane

555

C₆H₁₂

Cyclopentane, methyl-

c96377

556

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

557

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

558

C₆H₁₄

Hexane

hexane

559

C₆H₁₄

Pentane, 2-methyl-

penta2

560

C₆H₁₄

Pentane, 3-methyl-

penta3

561

N₃P₃

1,3,5,2,4,6-Triazatriphosphorine

n3p3

562

C₂H₂N₄

sym-tetrazine

ttz

563

C₃H₃N₃

1,3,5-Triazine

triazine135

564

C₄H₄N₂

1,3-Diazine

diazine13

565

C₄H₄N₂

Pyrazine

pyrazine

566

C₄H₄N₂

Pyridazine

pyridazine

567

C₄H₄N₂

Succinonitrile

c110612

568

C₅H₅N

E-2,4-pentadienenitrile

bdcn

569

C₅H₅N

Pyridine

pyridine

570

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

571

C₅H₉N

Pentanenitrile

c110598

572

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

573

C₅H₁₁N

Piperidine

piper

574

Li₂CO₃

Lithium Carbonate

li2co3

575

C₃H₂O₃

vinylene carbonate

vica

576

C₂H₂O₄

Oxalic Acid

oxalic

577

C₄H₄O₂

2(5H)-Furanone

furanone

578

C₂H₄N₂S₂

Ethanedithioamide

c79403

579

C₂H₄CO₃

Ethylene carbonate

etco3

580

C₄H₆O₂

γ–Butyrolactone

c96480

581

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

582

C₄H₆O₂

Crotonic Acid

crot

583

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

584

C₄H₇NO

Methacrylamide

c79390

585

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

586

CH₃CH(NH₂)COOH

Alanine

alanine

587

CH₃NHCH₂COOH

Sarcosine

sarcosine

588

NH₂CH₂CH₂COOH

β–alanine

betaalanine

589

NH₂COOC₂H₅

Urethane

urethane

590

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

591

C₅H₈O

Cyclopentanone

c120923

592

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

593

C₄H₈O₂

1,4-Dioxane

dioxan14

594

C₃H₈O₃

1,2,3-Propanetriol

glycerin

595

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

596

C₅H₁₀O

2-methylbutyraldehyde

2meba

597

C₅H₁₀O

2-Pentanone

mpk

598

C₅H₁₀O

3-Pentanone

dek

599

C₅H₁₀O

Cyclopentanol

c96413

600

C₅H₁₀O

Pentanal

pal

601

C₄H₁₀O₂

1,3-Butanediol

budiol13

602

C₄H₁₀O₂

1,4-Butanediol

budiol14

603

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

604

C₄H₁₀OS

Diethyl sulfoxide

c70291

605

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

606

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

607

C₅H₁₂O

1-Pentanol

pentanol1

608

C₅H₁₂S

1-Pentanethiol

c110667

609

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

610

C₄F₂

difluorobutadiyne

c4f2

611

ClCOClCO

Oxalyl chloride

oxcl

612

CF₃CN

Acetonitrile, trifluoro-

cf3cn

613

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

614

C₂F₄

Tetrafluoroethylene

c2f4

615

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

616

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

617

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

618

CFClCClF

trans-1,2-dichloro-1,2-difluoroethylene

cfclcclf

619

CFClCFCl

cis-1,2-dichloro-1,2-difluoroethylene

cfclcfcl

620

C₂FCl₃

fluorotrichloroethene

c2fcl3

621

C₂Cl₄

Tetrachloroethylene

c2cl4

622

C₂Br₄

tetrabromoethene

c2br4

623

CF₃OF

Trifluoromethylhypofluorite

cf3of

624

SiF₅^-

silicon pentafluoride anion

sif5-

625

SbCl₅

Antimony pentachloride

sbcl5

626

IF₅

pentafluoroiodine

if5

627

CF₃CHO

trifluoroacetaldehyde

cf3cho

628

CCl₃CHO

trichloroacetaldehyde

ccl3cho

629

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

630

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

631

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

632

CHCl₂CHCl₂

Ethane, 1,1,2,2-tetrachloro-

chcl2chcl2

633

CF₃COOH

trifluoroacetic acid

cf3cooh

634

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

635

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

636

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)-

c2211678

637

C₆H₅CH₃

toluene

638

C₇H₈

cycloheptatriene

cht

639

C₇H₈

Norbornadiene

norbor

640

C₇H₈

Quadricyclane

qucy

641

C₇H₁₂

Norbornane

nor

642

C₇H₁₄

cycloheptane

c7h14

643

C₇H₁₆

3-methylhexane

hex3m

644

C₇H₁₆

heptane

645

CH(CN)₃

tricyanomethane

mecn3

646

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

647

C₆H₇N

2-Methylpyridine

648

C₆H₅NH₂

aniline

649

C₆H₁₃N

2-Methylpiperidine

pip2m

650

C₆H₁₃N

cyclohexanamine

cham

651

C₆H₁₅N

triethylamine

tea

652

C₄H₂O₃

Maleic Anhydride

malan

653

C₅H₅NO

2-Pyridinol

c109104

654

C₅H₅NO

3-Pyridinol

c109002

655

C₆H₅OH

phenol

656

C₆H₅SH

Benzenethiol

phsh

657

HO₂CCHNH₂CH₂OH

Serine

serine

658

C₅H₈O₂

Acetylacetone

acac

659

C₄H₈O₂S

Sulfolane

sulfolane

660

CH(C₂H₃)₃

trivinyl methane

tvm

661

C₆H₁₀O

cyclohexanone

chexo

662

C₆H₁₂O

hexanal

c6h12o

663

C₃H₇OC₃H₇

di-n-propyl ether

propr

664

F₂CCCF₂

tetrafluoroallene

pfa

665

CF₃COF

trifluoroacetyl fluoride

cf3cof

666

CF₃COCl

trifluoroacetyl chloride

cf3cocl

667

CF₃CHF₂

pentafluoroethane

cf3chf2

668

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

669

CF₃CHCl₂

1,1-Dichloro-2,2,2-trifluoroethane

cf3chcl2

670

CHCl₂CClF₂

Ethane, 1,2,2-trichloro-1,1-difluoro-

chcl2cclf2

671

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

672

C₆H₅Cl

chlorobenzene

bzcl

673

C₆H₅Br

bromobenzene

bzbr

674

C₈H₆

Pentalene

pentalene

675

C₆H₅CHCH₂

Styrene

styrene

676

C₈H₈

cubane

677

C₆H₅CH₂CH₃

Ethylbenzene

etbz

678

CH₃C₆H₄CH₃

meta-xylene

mxylene

679

CH₃C₆H₄CH₃

paraxylene

pxylene

680

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

681

C₈H₁₈

Octane

c8h18

682

C₆H₅CN

phenyl cyanide

phcn

683

C₆H₁₂N₂

Triethylenediamine

ted

684

C₄O₄^--

squarate dianion

c4o4--

685

C₆H₄O₂

parabenzoquinone

pbq

686

C₄H₄N₂O₂

Uracil

uracil

687

C₆H₅CHO

benzaldehyde

benzal

688

C₆H₅OCH₃

Anisole

anisole

689

C₅H₉NO₂

Proline

proline

690

C₆H₁₂O₂

Hexanoic acid

hexa

691

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

692

CF₂ClCF₂Cl

1,2-Dichloro-1,1,2,2-tetrafluoroethane

cf2clcf2cl

693

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

694

CF₂ClCFCl₂

Ethane, 1,1,2-trichloro-1,2,2-trifluoro-

cf2clcfcl2

695

CF₃CCl₃

1,1,1-trifluoro-2,2,2-trichloroethane

cf3ccl3

696

C₂F₆

hexafluoroethane

c2f6

697

C₂Cl₆

hexachloroethane

c2cl6

698

IF₇

Iodine heptafluoride

if7

699

C₆H₄F₂

metadifluorobenzene

mdfb

700

C₆H₄F₂

orthodifluorobenzene

odfb

701

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

702

C₉H₈

Indene

indene

703

C₉H₁₂

n-propyl benzene

prbz

704

C₉H₂₀

Nonane

nonane

705

C₅H₄N₄

purine

706

C₈H₇N

Indole

indole

707

C₃H₃N₃O₃

cyanuric acid

cyanuric

708

C₆H₅NO₂

Nitrobenzene

c6h5no2

709

C₆H₅COOH

benzoic acid

benzo

710

CH₃COC₆H₅

acetophenone

acph

711

C₃Cl₃N₃

1,3,5-Triazine, 2,4,6-trichloro-

c3cl3n3

712

C₁₀H₈

Azulene

azu

713

C₁₀H₈

naphthalene

naph

714

C₁₀H₁₀

bullvalene

bullv

715

C₁₀H₁₆

adamantane

716

C₁₀H₂₂

Decane

decane

717

C₃F₈

perfluoropropane

c3f8

718

Fe(CO)₅

Iron pentacarbonyl

ipc

719

Fe(C₅H₅)₂

ferrocene

fecp2

720

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

721

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

722

C₁₂H₈

Acenaphthylene

acenaph

723

C₁₂H₈

biphenylene

biph

724

C₁₂H₁₀

biphenyl

725

C₁₂H₁₀

Heptalene

heptalene

726

C₆H₁₂O₆

Inositol

inositol

727

C₆F₆

hexafluorobenzene

c6f6

728

C₁₃H₁₀

Fluorene

fluorene

729

C₁₄H₁₀

Anthracene

anth

730

C₁₄H₁₀

Phenanthrene

phenanthrene

731

C₁₂H₁₀N₂

azobenzene

732

C₁₆H₁₀

Pyrene

pyrene

733

C₁₈H₁₂

Tetracene

tetracene

734

C₂₄H₁₂

Coronene

coronene

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Resources > Info on Results > Calculations Done > Method and basis set