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 QCISD(T) /cc-pVDZ

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
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	LiH	Lithium Hydride	¹Σ	C_∞v
23	LiH^-	lithium hydride anion	²Σ	C_∞v
24	LiH⁺	lithium hydride cation	²Σ	C_∞v
25	NaH	sodium hydride	¹Σ	C_∞v
26	NaH^-	sodium hydride anion	²Σ	C_∞v
27	NaH⁺	sodium hydride cation	²Σ	C_∞v
28	Be	Beryllium atom	¹S	K_h
29	Be⁺	Beryllium atom cation	²S	K_h
30	Mg	Magnesium atom	¹S	K_h
31	Mg^-	Magnesium atom anion	²P	K_h
32	Mg⁺	Magnesium atom cation	²S	K_h
33	Ca	Calcium atom	¹S	K_h
34	BeH	beryllium monohydride	²Σ	C_∞v
35	BeH^-	berylium monohydride anion	¹Σ	C_∞v
36	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
37	MgH	magnesium monohydride	²Σ	C_∞v
38	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
39	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
40	CaH	Calcium monohydride	²Σ	C_∞v
41	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
42	TiH	Titanium monohydride	⁴Φ	C_∞v
43	ZnH⁺	Zinc, protonated
44	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
45	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
46	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
47	BeH₂⁺	Beryllium dihydride cation
48	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
49	B	Boron atom	²P	K_h
50	B	Boron atom	⁴P	K_h
51	B⁺	Boron atom cation	¹S	K_h
52	Al	Aluminum atom	²P	K_h
53	Al^-	Aluminum atom anion	³P	K_h
54	Al⁺	Aluminum atom cation	¹S	K_h
55	Sc	Scandium atom	²D	K_h
56	Sc⁺	Scandium cation	³D	K_h
57	Ga	Gallium atom	²P
58	Ga^-	Gallium atom anion	³P	O_h
59	Ga⁺	Gallium atom cation	¹S
60	BH	Boron monohydride	¹Σ	C_∞v
61	BH	Boron monohydride	³Π	C_∞v
62	BH^-	boron monohydride anion	²Π	C_∞v
63	BH^-	boron monohydride anion	⁴Σ	C_∞v
64	BH⁺	boron monohydride cation	²Σ	C_∞v
65	AlH	aluminum monohydride	¹Σ	C_∞v
66	AlH^-	aluminum monohydride anion	²Π	C_∞v
67	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
68	ScH	Scandium monohydride	¹Σ	C_∞v
69	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
70	GaH	Gallium monohydride	¹Σ	C_∞v
71	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
72	BH₂	boron dihydride	²A₁	C_2v
73	BH₂^-	boron dihydride anion	³B₁	C_2v
74	BH₂^-	boron dihydride anion	¹A₁	C_2v
75	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
76	AlH₂	aluminum dihydride	²A₁	C_2v
77	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
78	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
79	BH₃	boron trihydride	¹A₁^'	D_3h
80	BH₃^-	boron trihydride anion	²A₂^"	D_3h
81	BH₃⁺	boron trihydride cation	²E^'	D_3h
82	BH₃⁺	boron trihydride cation	²B₂	C_2v
83	BH₃⁺	boron trihydride cation		C_2v
84	AlH₃	aluminum trihydride	¹A₁^'	D_3h
85	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
86	AlH₃^-	aluminum trihydride anion		C_3v
87	AlH₃⁺	aluminum trihydride cation	²E	D_3h
88	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
89	ScH₃	Scandium trihydride	¹A₁^'	D_3h
90	ScH₃	Scandium trihydride	¹A₁	C_3v
91	GaH₃	Gallium trihydride	¹A₁^'	D_3h
92	BH₄	borohydride	²B₂	C_2v
93	BH₄^-	borohydride anion	¹A₁	T_d
94	C	Carbon atom	³P₀	K_h
95	C	Carbon atom	³P₁	K_h
96	C^-	Carbon atom anion	²D	K_h
97	C⁺	Carbon atom cation	²P	K_h
98	Si	Silicon atom	³P	K_h
99	Si	Silicon atom	¹S	K_h
100	Si^-	Silicon atom anion	⁴S	K_h
101	Si⁺	Silicon atom cation	²P	K_h
102	Ge	Germanium atom	³P	K_h
103	Ge^-	Germanium anion	⁴S	K_h
104	Ge⁺	Germanium cation	²P	K_h
105	CH	Methylidyne	²Π_1/2	C_∞v
106	CH	Methylidyne	⁴Σ^-	C_∞v
107	CH^-	methylidyne anion	³Σ	C_∞v
108	CH⁺	Methylidyne cation	¹Σ	C_∞v
109	SiH	Silylidyne	²Π	C_∞v
110	SiH^-	silicon monohydride anion	³Σ	C_∞v
111	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
112	GeH	germylidene	²Π	C_∞v
113	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
114	CH₂	Methylene	³B₁	C_2v
115	CH₂	Methylene	³Σ_G	D_∞h
116	CH₂	Methylene	¹A₁	C_2v
117	CH₂^-	methylene anion	²B₁	C_2v
118	CH₂⁺	methylene cation	²A₁	C_2v
119	CH₂⁺	methylene cation	²Π	D_∞h
120	SiH₂	silicon dihydride	¹A₁	C_2v
121	SiH₂	silicon dihydride	³B₁	C_2v
122	SiH₂^-	silicon dihydride anion	²B₁	C_2v
123	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
124	GeH₂	germylene	¹A₁	C_2v
125	GeH₂^-	germylene anion	²B₁	C_2v
126	CH₃	Methyl radical	²A₁	D_3h
127	CH₃^-	methyl anion	¹A₁	C_3v
128	CH₃⁺	methyl cation	¹A₁^'	D_3h
129	SiH₃	Silyl radical	²A₁	C_3v
130	SiH₃^-	Silyl anion	¹A₁	C_3v
131	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
132	GeH₃	Germyl radical	²A₁	C_3v
133	GeH₃⁺	germyl cation	¹A₁^'	D_3h
134	CD₄	methane-d4	¹A₁	T_d
135	CH₂D₂	methane-d2	¹A₁	C_2v
136	CH₃D	methane-d	¹A₁	C_3v
137	CH₄	Methane	¹A₁	T_d
138	CH₄^-	Methane anion	²A₁	T_d
139	CH₄^-	Methane anion	²A₁	C_3v
140	CH₄⁺	Methane cation	²B₁	C_2v
141	CH₄⁺	Methane cation	²T₂	T_d
142	CH₄⁺	Methane cation	²B₂	D_2d
143	CHD₃	methane-d3	¹A₁	C_3v
144	SiH₂D₂	silane-d2
145	SiH₄	Silane	¹A₁	T_d
146	GeH₄	Germane	¹A₁	T_d
147	SiH₅⁺	Silane, protonated
148	N	Nitrogen atom	⁴S	K_h
149	N^-	Nitrogen atom anion	³S	K_h
150	N⁺	Nitrogen atom cation	³P	K_h
151	P	Phosphorus atom	⁴S	K_h
152	P^-	Phosphorus atom anion	³P	K_h
153	P⁺	Phosphorus atom cation	³P	K_h
154	V	Vanadium atom	⁴F	K_h
155	V⁺	Vanadium atom cation	⁵D	K_h
156	As	Arsenic atomic	⁴S	K_h
157	As^-	Arsenic anion	³P	K_h
158	As⁺	Arsenic cation	³P	K_h
159	NH	Imidogen	³Σ^-	C_∞v
160	NH	Imidogen	¹Σ⁺	C_∞v
161	NH^-	Imidogen anion	²Π	C_∞v
162	NH⁺	imidogen cation	²Π	C_∞v
163	PH	phosphorus monohydride	³Σ^-	C_∞v
164	PH	phosphorus monohydride	¹Δ	C_∞v
165	PH^-	phosphorus monohydride anion	²Π	C_∞v
166	PH⁺	phosphorus monohydride cation	²Π	C_∞v
167	AsH	Arsenic monohydride	³Σ	C_∞v
168	AsH	Arsenic monohydride	¹Σ	C_∞v
169	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
170	ND₂	Amidogen-d2	²B₁	C_2v
171	NH₂	Amino radical	²B₁	C_2v
172	NH₂^-	amino anion	¹A₁	C_2v
173	NH₂⁺	Amino cation	³B₁	C_2v
174	NH₂⁺	Amino cation	¹A₁	C_2v
175	PH₂	Phosphino radical	²B₁	C_2v
176	PH₂^-	Phosphino anion	¹A₁	C_2v
177	PH₂⁺	Phosphino cation	¹A₁	C_2v
178	AsH₂	Arsenic dihydride	²A₁	C_2v
179	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
180	ND₃	Ammonia-d3	¹A₁	C_3v
181	NH₃	Ammonia	¹A₁	C_3v
182	NH₃^-	Ammonia anion	²A₁	C_3v
183	NH₃⁺	ammonia cation	²A₂^"	D_3h
184	PH₃	Phosphine	¹A₁	C_3v
185	PH₃⁺	Phosphine cation	²A₁	C_3v
186	AsH₃	Arsine	¹A₁	C_3v
187	AsH₃⁺	Arsine cation	²A₁	C_3v
188	AsH₄⁺	Arsonium
189	NH₄	Ammonium radical
190	NH₄⁺	ammonium cation	¹A₁	T_d
191	PH₄	Phosphoranyl radical
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
198	S^-	Sulfur atom anion	²P	K_h
199	S⁺	Sulfur atom cation	⁴S	K_h
200	Se	Selenium atom	³P	K_h
201	Se^-	Selenium atom anion	²P	K_h
202	Se⁺	Selenium atom cation	⁴S	K_h
203	DO	Hydroxyl-d	²Π	C_∞v
204	OH	Hydroxyl radical	²Π	C_∞v
205	OH^-	hydroxide anion	¹Σ	C_∞v
206	OH⁺	hydoxyl cation	³Σ	C_∞v
207	OH⁺	hydoxyl cation	¹Σ	C_∞v
208	DS	Mercapto-d	²Π	C_∞v
209	HS	Mercapto radical	²Π	C_∞v
210	HS^-	mercapto anion	¹Σ	C_∞v
211	HS⁺	sulfur monohydride cation	³Σ	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	H₂O^-	water anion	²A₁	C_2v
220	H₂O^-	water anion	²A^'	C_s
221	H₂O⁺	water cation	²B₁	C_2v
222	HDO	Water-d1	¹A₁	C_2v
223	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
224	H₂S	Hydrogen sulfide	¹A₁	C_2v
225	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
226	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
227	H₂Se	Hydrogen selenide	¹A₁	C_2v
228	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
229	H₃O⁺	hydronium cation	¹A₁	C_3v
230	H₃S⁺	Sulfonium cation	¹A₁	C_3v
231	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
232	F	Fluorine atom	²P	K_h
233	F^-	Fluorine atom anion	¹S	K_h
234	F⁺	Fluorine atom cation	³S	K_h
235	F⁺	Fluorine atom cation	¹D	K_h
236	Cl	Chlorine atom	²P	K_h
237	Cl^-	Chlorine atom anion	¹S	K_h
238	Cl⁺	Chlorine atom cation	³P	K_h
239	Cl⁺	Chlorine atom cation	¹D	K_h
240	Br	Bromine atom	²P	K_h
241	Br^-	Bromine atom anion	¹S	K_h
242	Br⁺	Bromine atom cation	³P	K_h
243	DF	Hydrofluoric acid-d	¹Σ	C_∞v
244	HF	Hydrogen fluoride	¹Σ	C_∞v
245	HF^-	hydrogen fluoride anion	²Σ	C_∞v
246	HF⁺	hydrogen fluoride cation	²Π	C_∞v
247	DCl	Hydrochloric acid-d	¹Σ	C_∞v
248	HCl	Hydrogen chloride	¹Σ	C_∞v
249	HCl^-	hydrogen chloride anion	²Σ	C_∞v
250	HCl⁺	hydrogen chloride cation	²Π	C_∞v
251	HBr	hydrogen bromide	¹Σ	C_∞v
252	HBr^-	hydrogen bromide anion	²Σ	C_∞v
253	HBr⁺	hydrogen bromide cation	²Π	C_∞v
254	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
255	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
256	Ne	Neon atom	¹S	K_h
257	Ne	Neon atom
258	Ne^-	Neon atom anion	²S	K_h
259	Ne⁺	Neon atom cation	²P	K_h
260	Ar	Argon atom	¹S	K_h
261	Ar^-	Argon atom anion	²S	K_h
262	Ar⁺	Argon atom cation	²P	K_h
263	Kr	Krypton atom	¹S	K_h
264	Kr⁺	Krypton cation	²P	K_h
265	HeLi⁺	Helium Lithium cation
266	NeH	neon hydrogen	²Σ	C_∞v
267	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
268	ArH⁺	Argon hydride cation	¹Σ	C_∞v
269	KrH⁺	Protonated Krypton	¹Σ	C_∞v
270	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
271	Li₂	Lithium diatomic	¹Σ_g	D_∞v
272	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
273	NaLi	lithium sodium	¹Σ	C_∞v
274	NaLi^-	lithium sodium anion	²Σ	C_∞v
275	NaLi⁺	lithium sodium cation	²Σ	C_∞v
276	Na₂	Sodium diatomic	¹Σ_g	D_∞h
277	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
278	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
279	LiBe	Lithium Beryllium	²Σ	C_∞v
280	LiMg	Lithium magnesium	²Σ	C_∞v
281	NaBe	Sodium Beryllium	²Σ	C_∞v
282	NaMg	Sodium Magnesium	²Σ	C_∞v
283	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
284	Be₂	Beryllium diatomic	³Π_g	D_∞h
285	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
286	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
287	BeMg	Beryllium Magnesium	¹Σ	C_∞v
288	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
289	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
290	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
291	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
292	LiB	Lithium boride	³Π	C_∞v
293	LiAl	Lithium Aluminum
294	NaAl	Sodium aluminum	¹Σ	C_∞v
295	BeB	Beryllium monoboride	²Π	C_∞v
296	B₂	Boron diatomic	³Σ_g	D_∞h
297	B₂	Boron diatomic	¹Σ_g	D_∞h
298	B₂	Boron diatomic	⁵Σ_u	D_∞h
299	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
300	B₂⁺	Boron diatomic cation	²Π	D_∞h
301	BAl	Boron Aluminum	³Σ	C_∞v
302	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
303	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
304	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
305	BGa	Boron Gallium	³Σ	C_∞v
306	AlGa	Aluminum Gallium	³Σ	C_∞v
307	AlGa	Aluminum Gallium	¹Σ	C_∞v
308	Ga₂	Gallium diatomic	³P_iu
309	HBBH	Diborane(2)	³Σ_G	D_∞h
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	B₂H₆⁺	Diborane cation
315	Al₂H₆	dialane	¹A_G	D_2h
316	Ga₂H₆	digallane	¹A_G	D_2h
317	LiC	Lithium Carbide	⁴Σ	C_∞v
318	BeC	Beryllium Carbide	³Σ^-	C_∞v
319	BeC	Beryllium Carbide
320	CaC	Calcium monocarbide
321	BC	boron monocarbide	⁴Σ^-	C_∞v
322	BC	boron monocarbide	²Π	C_∞v
323	BC^-	boron monocarbide anion	³Π_u	C_∞v
324	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
325	BC⁺	boron monocarbide cation	³Σ	C_∞v
326	BC⁺	boron monocarbide cation	¹Σ	C_∞v
327	AlC	Aluminum carbide	⁴Σ	C_∞v
328	BSi	Boron silicide	⁴Σ	C_∞v
329	BSi	Boron silicide	²Σ	C_∞v
330	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
331	C₂	Carbon diatomic	³Π_u	D_∞h
332	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
333	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
334	C₂⁺	carbon diatomic cation	²Π	D_∞h
335	SiC	silicon monocarbide	³Σ	C_∞v
336	SiC	silicon monocarbide	¹Σ	C_∞v
337	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
338	SiC⁺	silicon monocarbide cation	²Π	C_∞v
339	Si₂	Silicon diatomic	³Σ_g	D_∞h
340	Si₂	Silicon diatomic	¹Σ_g	D_∞h
341	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
342	Si₂⁺	silcon diatomic cation	²Π	D_∞h
343	GeC	Germanium monocarbide	¹Σ	C_∞v
344	GeC	Germanium monocarbide
345	SiGe	Silicon Germanium
346	Ge₂	Germanium diatomic	³Σ_g	D_∞h
347	C₂H	Ethynyl radical	²Σ	C_∞v
348	C₂H^-	Ethynyl anion	¹Σ	C_∞v
349	C₂H⁺	Ethynyl cation	³Π	C_∞v
350	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
351	C₂H₂	Acetylene	¹Σ_g	D_∞h
352	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
353	C₂H₂⁺	acetylene cation
354	CCH₂	vinylidene	³B₂	C_2v
355	H₂CC^-	vinylidene anion
356	HCCH^-	acetylene anion
357	HCCH^-	acetylene anion
358	Si₂H₂	disilyne
359	Si₂H₂	disilyne
360	Si₂H₂	disilyne
361	Si₂H₂	disilyne
362	CH₃Li	methyl lithium	¹A₁	C_3v
363	CH₂BH	methyleneborane	¹A₁	C_2v
364	C₂H₃	vinyl	²A^'	C_s
365	C₂H₃^-	vinyl anion	¹A^'	C_s
366	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
367	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
368	C₂H₄	Ethylene	¹A_g	D_2h
369	C₂H₄^-	Ethylene anion	²A_g	C_2h
370	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
371	C₂H₄⁺	Ethylene cation	²B₃	D₂
372	CH₃CH	methylmethylene	³A^"	C_s
373	Si₂H₄	Disilene
374	Si₂H₄	Disilene
375	Si₂H₄	Disilene
376	CH₃BH₂	methylborane	¹A^'	C_s
377	C₂H₅	Ethyl radical	²A^'	C_s
378	C₂H₅^-	Ethyl anion	¹A^'	C_s
379	C₂H₆	Ethane	¹A_1g	D_3d
380	C₂H₆	Ethane	¹A₁^'	D_3h
381	C₂H₆⁺	ethane cation	²B_g	C_2h
382	Si₂H₆	disilane	¹E_u	D_3d
383	GeH₃CH₃	methyl germane	¹A₁	C_3v
384	C₂H₇⁺	Ethane, protonated	¹A	C₂
385	LiN	Lithium Nitride	³Σ	C_∞v
386	LiN	Lithium Nitride	¹Σ	C_∞v
387	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
388	LiP	Lithium monophosphide
389	LiP	Lithium monophosphide
390	BeN	Beryllium mononitride	⁴Σ	C_∞v
391	BeN	Beryllium mononitride	²Π	C_∞v
392	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
393	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
394	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
395	MgN	Magnesium Nitride
396	MgN	Magnesium Nitride
397	BN^-	boron nitride anion	²Σ	C_∞v
398	AlN^-	aluminum mononitride anion	²Σ	C_∞v
399	AlN⁺	aluminum mononitride cation	²Π	C_∞v
400	BP	Boron monophosphide	³Π	C_∞v
401	BP	Boron monophosphide	¹Σ	C_∞v
402	AlP	Aluminum monophosphide	³Σ	C_∞v
403	AlP	Aluminum monophosphide	³Π	C_∞v
404	AlP	Aluminum monophosphide	¹Σ	C_∞v
405	GaN	Gallium mononitride	³Π	C_∞v
406	GaN	Gallium mononitride	¹Σ	C_∞v
407	GaP	Gallium monophosphide	³Σ	C_∞v
408	GaP	Gallium monophosphide	¹Σ	C_∞v
409	GaAs	Gallium arsenide	³Π
410	GaAs	Gallium arsenide	¹Σ
411	BN	boron nitride	³Π	C_∞v
412	BN	boron nitride	¹Σ	C_∞v
413	BN⁺	boron nitride cation	²Π	C_∞v
414	AlN	Aluminum nitride	³Π_i	C_∞v
415	AlN	Aluminum nitride	¹Σ	C_∞v
416	CN	Cyano radical	²Σ	C_∞v
417	CN^-	cyanide anion	¹Σ	C_∞v
418	CN⁺	Cyano cation	¹Σ	C_∞v
419	CP^-	carbon monophosphide anion	¹Σ	C_∞v
420	CP⁺	carbon monophosphide cation	³Σ	C_∞v
421	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
422	SiN^-	silicon mononitride anion	¹Σ	C_∞v
423	SiN⁺	silicon mononitride cation	³Π	C_∞v
424	SiP	Silicon monophosphide	²Π	C_∞v
425	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
426	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
427	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
428	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
429	N₂	Nitrogen diatomic
430	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
431	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
432	PN	Phosphorus mononitride	¹Σ	C_∞v
433	PN^-	phosphorus nitride anion	²Π	C_∞v
434	PN⁺	phosphorus nitride cation	²Π	C_∞v
435	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
436	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
437	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
438	AsN	Arsenic mononitride	¹Σ	C_∞v
439	AsP	Arsenic monophosphide	¹Σ	C_∞v
440	As₂	Arsenic diatomic	¹Σ_g	D_∞h
441	HCN	Hydrogen cyanide	¹Σ	C_∞v
442	HCN^-	Hydrogen cyanide anion	²A^'	C_s
443	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
444	HNC⁺	hydrogen isocyanide cation
445	HCP⁺	Phosphaethyne cation
446	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
447	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
448	LiNH₂	lithium amide
449	HBNH	Boranimine	¹Σ	C_∞v
450	CNH₂	Aminomethylidyne radical	²B₂	C_2v
451	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
452	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
453	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
454	HCNH	methyleneazane	²A^'	CS cis
455	HCNH	methyleneazane	²A^'	CS trans
456	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
457	H₂NN	Isodiazene
458	N₂H₂	(E)-diazene	¹A_g	C_2h
459	N₂H₂	(Z)-Diazene	¹A₁	C_2v
460	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
461	CH₂NH	Methanimine	¹A^'	C_s
462	CH₂NH⁺	Methanimine cation
463	CHNH₂	aminomethylene
464	CHNH₂⁺	Aminocarbene cation
465	CH₂PH	Phosphaethene	¹A^'	C_s
466	BH₂NH₂	Boranamine
467	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
468	N₂H₄	Hydrazine	¹A	C₂
469	N₂H₄⁺	hydrazine cation	²A_G	C_2h
470	CH₃NH₂	methyl amine	¹A^'	C_s
471	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
472	SiH₃NH₂	Silane, amino
473	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
474	BH₃PH₃	borane phosphine
475	BH₃NH₃	borane ammonia	¹A₁	C_3v
476	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
477	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
478	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
479	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
480	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
481	N₂H₇⁺	ammonia ammonium dimer
482	LiO	lithium oxide	²Σ	C_∞v
483	LiO^-	lithium oxide anion	³Σ	C_∞v
484	LiO⁺	lithium oxide cation	³Σ	C_∞v
485	LiO⁺	lithium oxide cation	¹Σ	C_∞v
486	LiS	Lithium monosulfide	²Π	C_∞v
487	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
488	NaO	sodium monoxide	²Σ	C_∞v
489	NaO⁺	sodium oxide cation	³Σ	C_∞v
490	NaS	Sodium sulfide	²Π	C_∞v
491	LiSe	Lithium monoselenide
492	BeO	beryllium oxide	¹Σ	C_∞v
493	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
494	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
495	MgO^-	magnesium oxide anion	²Σ	C_∞v
496	MgO⁺	magnesium oxide cation	²Π	C_∞v
497	CaO	Calcium monoxide	¹Σ	C_∞v
498	MgS^-	magnesium sulfide anion	²Σ	C_∞v
499	MgS⁺	magnesium sulfide cation	²Π	C_∞v
500	CaS	Calcium sulfide	¹Σ	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

Helium atom

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

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 anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

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

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, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

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

BH⁺

boron monohydride cation

²Σ

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

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

100

Si^-

Silicon atom anion

⁴S

K_h

101

Si⁺

Silicon atom cation

²P

K_h

102

Germanium atom

³P

K_h

103

Ge^-

Germanium anion

⁴S

K_h

104

Ge⁺

Germanium cation

²P

K_h

105

Methylidyne

²Π_1/2

C_∞v

106

Methylidyne

⁴Σ^-

C_∞v

107

CH^-

methylidyne anion

³Σ

C_∞v

108

CH⁺

Methylidyne cation

¹Σ

C_∞v

109

SiH

Silylidyne

²Π

C_∞v

110

SiH^-

silicon monohydride anion

³Σ

C_∞v

111

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

112

GeH

germylidene

²Π

C_∞v

113

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

114

CH₂

Methylene

³B₁

C_2v

115

CH₂

Methylene

³Σ_G

D_∞h

116

CH₂

Methylene

¹A₁

C_2v

117

CH₂^-

methylene anion

²B₁

C_2v

118

CH₂⁺

methylene cation

²A₁

C_2v

119

CH₂⁺

methylene cation

²Π

D_∞h

120

SiH₂

silicon dihydride

¹A₁

C_2v

121

SiH₂

silicon dihydride

³B₁

C_2v

122

SiH₂^-

silicon dihydride anion

²B₁

C_2v

123

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

124

GeH₂

germylene

¹A₁

C_2v

125

GeH₂^-

germylene anion

²B₁

C_2v

126

CH₃

Methyl radical

²A₁

D_3h

127

CH₃^-

methyl anion

¹A₁

C_3v

128

CH₃⁺

methyl cation

¹A₁^'

D_3h

129

SiH₃

Silyl radical

²A₁

C_3v

130

SiH₃^-

Silyl anion

¹A₁

C_3v

131

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

132

GeH₃

Germyl radical

²A₁

C_3v

133

GeH₃⁺

germyl cation

¹A₁^'

D_3h

134

CD₄

methane-d4

¹A₁

T_d

135

CH₂D₂

methane-d2

¹A₁

C_2v

136

CH₃D

methane-d

¹A₁

C_3v

137

CH₄

Methane

¹A₁

T_d

138

CH₄^-

Methane anion

²A₁

T_d

139

CH₄^-

Methane anion

²A₁

C_3v

140

CH₄⁺

Methane cation

²B₁

C_2v

141

CH₄⁺

Methane cation

²T₂

T_d

142

CH₄⁺

Methane cation

²B₂

D_2d

143

CHD₃

methane-d3

¹A₁

C_3v

144

SiH₂D₂

silane-d2

145

SiH₄

Silane

¹A₁

T_d

146

GeH₄

Germane

¹A₁

T_d

147

SiH₅⁺

Silane, protonated

148

Nitrogen atom

⁴S

K_h

149

N^-

Nitrogen atom anion

³S

K_h

150

N⁺

Nitrogen atom cation

³P

K_h

151

Phosphorus atom

⁴S

K_h

152

P^-

Phosphorus atom anion

³P

K_h

153

P⁺

Phosphorus atom cation

³P

K_h

154

Vanadium atom

⁴F

K_h

155

V⁺

Vanadium atom cation

⁵D

K_h

156

Arsenic atomic

⁴S

K_h

157

As^-

Arsenic anion

³P

K_h

158

As⁺

Arsenic cation

³P

K_h

159

Imidogen

³Σ^-

C_∞v

160

Imidogen

¹Σ⁺

C_∞v

161

NH^-

Imidogen anion

²Π

C_∞v

162

NH⁺

imidogen cation

²Π

C_∞v

163

phosphorus monohydride

³Σ^-

C_∞v

164

phosphorus monohydride

¹Δ

C_∞v

165

PH^-

phosphorus monohydride anion

²Π

C_∞v

166

PH⁺

phosphorus monohydride cation

²Π

C_∞v

167

AsH

Arsenic monohydride

³Σ

C_∞v

168

AsH

Arsenic monohydride

¹Σ

C_∞v

169

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

170

ND₂

Amidogen-d2

²B₁

C_2v

171

NH₂

Amino radical

²B₁

C_2v

172

NH₂^-

amino anion

¹A₁

C_2v

173

NH₂⁺

Amino cation

³B₁

C_2v

174

NH₂⁺

Amino cation

¹A₁

C_2v

175

PH₂

Phosphino radical

²B₁

C_2v

176

PH₂^-

Phosphino anion

¹A₁

C_2v

177

PH₂⁺

Phosphino cation

¹A₁

C_2v

178

AsH₂

Arsenic dihydride

²A₁

C_2v

179

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

180

ND₃

Ammonia-d3

¹A₁

C_3v

181

NH₃

Ammonia

¹A₁

C_3v

182

NH₃^-

Ammonia anion

²A₁

C_3v

183

NH₃⁺

ammonia cation

²A₂^"

D_3h

184

PH₃

Phosphine

¹A₁

C_3v

185

PH₃⁺

Phosphine cation

²A₁

C_3v

186

AsH₃

Arsine

¹A₁

C_3v

187

AsH₃⁺

Arsine cation

²A₁

C_3v

188

AsH₄⁺

Arsonium

189

NH₄

Ammonium radical

190

NH₄⁺

ammonium cation

¹A₁

T_d

191

PH₄

Phosphoranyl radical

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

Sulfur atom

198

S^-

Sulfur atom anion

²P

K_h

199

S⁺

Sulfur atom cation

⁴S

K_h

200

Selenium atom

³P

K_h

201

Se^-

Selenium atom anion

²P

K_h

202

Se⁺

Selenium atom cation

⁴S

K_h

203

Hydroxyl-d

²Π

C_∞v

204

Hydroxyl radical

²Π

C_∞v

205

OH^-

hydroxide anion

¹Σ

C_∞v

206

OH⁺

hydoxyl cation

³Σ

C_∞v

207

OH⁺

hydoxyl cation

¹Σ

C_∞v

208

Mercapto-d

²Π

C_∞v

209

Mercapto radical

²Π

C_∞v

210

HS^-

mercapto anion

¹Σ

C_∞v

211

HS⁺

sulfur monohydride cation

³Σ

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

H₂O^-

water anion

²A₁

C_2v

220

H₂O^-

water anion

²A^'

C_s

221

H₂O⁺

water cation

²B₁

C_2v

222

HDO

Water-d1

¹A₁

C_2v

223

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

224

H₂S

Hydrogen sulfide

¹A₁

C_2v

225

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

226

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

227

H₂Se

Hydrogen selenide

¹A₁

C_2v

228

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

229

H₃O⁺

hydronium cation

¹A₁

C_3v

230

H₃S⁺

Sulfonium cation

¹A₁

C_3v

231

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

232

Fluorine atom

²P

K_h

233

F^-

Fluorine atom anion

¹S

K_h

234

F⁺

Fluorine atom cation

³S

K_h

235

F⁺

Fluorine atom cation

¹D

K_h

236

Chlorine atom

²P

K_h

237

Cl^-

Chlorine atom anion

¹S

K_h

238

Cl⁺

Chlorine atom cation

³P

K_h

239

Cl⁺

Chlorine atom cation

¹D

K_h

240

Bromine atom

²P

K_h

241

Br^-

Bromine atom anion

¹S

K_h

242

Br⁺

Bromine atom cation

³P

K_h

243

Hydrofluoric acid-d

¹Σ

C_∞v

244

Hydrogen fluoride

¹Σ

C_∞v

245

HF^-

hydrogen fluoride anion

²Σ

C_∞v

246

HF⁺

hydrogen fluoride cation

²Π

C_∞v

247

DCl

Hydrochloric acid-d

¹Σ

C_∞v

248

HCl

Hydrogen chloride

¹Σ

C_∞v

249

HCl^-

hydrogen chloride anion

²Σ

C_∞v

250

HCl⁺

hydrogen chloride cation

²Π

C_∞v

251

HBr

hydrogen bromide

¹Σ

C_∞v

252

HBr^-

hydrogen bromide anion

²Σ

C_∞v

253

HBr⁺

hydrogen bromide cation

²Π

C_∞v

254

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

255

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

256

Neon atom

¹S

K_h

257

Neon atom

258

Ne^-

Neon atom anion

²S

K_h

259

Ne⁺

Neon atom cation

²P

K_h

260

Argon atom

¹S

K_h

261

Ar^-

Argon atom anion

²S

K_h

262

Ar⁺

Argon atom cation

²P

K_h

263

Krypton atom

¹S

K_h

264

Kr⁺

Krypton cation

²P

K_h

265

HeLi⁺

Helium Lithium cation

266

NeH

neon hydrogen

²Σ

C_∞v

267

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

268

ArH⁺

Argon hydride cation

¹Σ

C_∞v

269

KrH⁺

Protonated Krypton

¹Σ

C_∞v

270

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

271

Li₂

Lithium diatomic

¹Σ_g

D_∞v

272

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

273

NaLi

lithium sodium

¹Σ

C_∞v

274

NaLi^-

lithium sodium anion

²Σ

C_∞v

275

NaLi⁺

lithium sodium cation

²Σ

C_∞v

276

Na₂

Sodium diatomic

¹Σ_g

D_∞h

277

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

278

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

279

LiBe

Lithium Beryllium

²Σ

C_∞v

280

LiMg

Lithium magnesium

²Σ

C_∞v

281

NaBe

Sodium Beryllium

²Σ

C_∞v

282

NaMg

Sodium Magnesium

²Σ

C_∞v

283

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

284

Be₂

Beryllium diatomic

³Π_g

D_∞h

285

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

286

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

287

BeMg

Beryllium Magnesium

¹Σ

C_∞v

288

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

289

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

290

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

291

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

292

LiB

Lithium boride

³Π

C_∞v

293

LiAl

Lithium Aluminum

294

NaAl

Sodium aluminum

¹Σ

C_∞v

295

BeB

Beryllium monoboride

²Π

C_∞v

296

B₂

Boron diatomic

³Σ_g

D_∞h

297

B₂

Boron diatomic

¹Σ_g

D_∞h

298

B₂

Boron diatomic

⁵Σ_u

D_∞h

299

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

300

B₂⁺

Boron diatomic cation

²Π

D_∞h

301

BAl

Boron Aluminum

³Σ

C_∞v

302

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

303

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

304

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

305

BGa

Boron Gallium

³Σ

C_∞v

306

AlGa

Aluminum Gallium

³Σ

C_∞v

307

AlGa

Aluminum Gallium

¹Σ

C_∞v

308

Ga₂

Gallium diatomic

³P_iu

309

HBBH

Diborane(2)

³Σ_G

D_∞h

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

B₂H₆⁺

Diborane cation

315

Al₂H₆

dialane

¹A_G

D_2h

316

Ga₂H₆

digallane

¹A_G

D_2h

317

LiC

Lithium Carbide

⁴Σ

C_∞v

318

BeC

Beryllium Carbide

³Σ^-

C_∞v

319

BeC

Beryllium Carbide

320

CaC

Calcium monocarbide

321

boron monocarbide

⁴Σ^-

C_∞v

322

boron monocarbide

²Π

C_∞v

323

BC^-

boron monocarbide anion

³Π_u

C_∞v

324

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

325

BC⁺

boron monocarbide cation

³Σ

C_∞v

326

BC⁺

boron monocarbide cation

¹Σ

C_∞v

327

AlC

Aluminum carbide

⁴Σ

C_∞v

328

BSi

Boron silicide

⁴Σ

C_∞v

329

BSi

Boron silicide

²Σ

C_∞v

330

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

331

C₂

Carbon diatomic

³Π_u

D_∞h

332

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

333

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

334

C₂⁺

carbon diatomic cation

²Π

D_∞h

335

SiC

silicon monocarbide

³Σ

C_∞v

336

SiC

silicon monocarbide

¹Σ

C_∞v

337

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

338

SiC⁺

silicon monocarbide cation

²Π

C_∞v

339

Si₂

Silicon diatomic

³Σ_g

D_∞h

340

Si₂

Silicon diatomic

¹Σ_g

D_∞h

341

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

342

Si₂⁺

silcon diatomic cation

²Π

D_∞h

343

GeC

Germanium monocarbide

¹Σ

C_∞v

344

GeC

Germanium monocarbide

345

SiGe

Silicon Germanium

346

Ge₂

Germanium diatomic

³Σ_g

D_∞h

347

C₂H

Ethynyl radical

²Σ

C_∞v

348

C₂H^-

Ethynyl anion

¹Σ

C_∞v

349

C₂H⁺

Ethynyl cation

³Π

C_∞v

350

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

351

C₂H₂

Acetylene

¹Σ_g

D_∞h

352

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

353

C₂H₂⁺

acetylene cation

354

CCH₂

vinylidene

³B₂

C_2v

355

H₂CC^-

vinylidene anion

356

HCCH^-

acetylene anion

357

HCCH^-

acetylene anion

358

Si₂H₂

disilyne

359

Si₂H₂

disilyne

360

Si₂H₂

disilyne

361

Si₂H₂

disilyne

362

CH₃Li

methyl lithium

¹A₁

C_3v

363

CH₂BH

methyleneborane

¹A₁

C_2v

364

C₂H₃

vinyl

²A^'

C_s

365

C₂H₃^-

vinyl anion

¹A^'

C_s

366

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

367

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

368

C₂H₄

Ethylene

¹A_g

D_2h

369

C₂H₄^-

Ethylene anion

²A_g

C_2h

370

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

371

C₂H₄⁺

Ethylene cation

²B₃

D₂

372

CH₃CH

methylmethylene

³A^"

C_s

373

Si₂H₄

Disilene

374

Si₂H₄

Disilene

375

Si₂H₄

Disilene

376

CH₃BH₂

methylborane

¹A^'

C_s

377

C₂H₅

Ethyl radical

²A^'

C_s

378

C₂H₅^-

Ethyl anion

¹A^'

C_s

379

C₂H₆

Ethane

¹A_1g

D_3d

380

C₂H₆

Ethane

¹A₁^'

D_3h

381

C₂H₆⁺

ethane cation

²B_g

C_2h

382

Si₂H₆

disilane

¹E_u

D_3d

383

GeH₃CH₃

methyl germane

¹A₁

C_3v

384

C₂H₇⁺

Ethane, protonated

¹A

C₂

385

LiN

Lithium Nitride

³Σ

C_∞v

386

LiN

Lithium Nitride

¹Σ

C_∞v

387

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

388

LiP

Lithium monophosphide

389

LiP

Lithium monophosphide

390

BeN

Beryllium mononitride

⁴Σ

C_∞v

391

BeN

Beryllium mononitride

²Π

C_∞v

392

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

393

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

394

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

395

MgN

Magnesium Nitride

396

MgN

Magnesium Nitride

397

BN^-

boron nitride anion

²Σ

C_∞v

398

AlN^-

aluminum mononitride anion

²Σ

C_∞v

399

AlN⁺

aluminum mononitride cation

²Π

C_∞v

400

Boron monophosphide

³Π

C_∞v

401

Boron monophosphide

¹Σ

C_∞v

402

AlP

Aluminum monophosphide

³Σ

C_∞v

403

AlP

Aluminum monophosphide

³Π

C_∞v

404

AlP

Aluminum monophosphide

¹Σ

C_∞v

405

GaN

Gallium mononitride

³Π

C_∞v

406

GaN

Gallium mononitride

¹Σ

C_∞v

407

GaP

Gallium monophosphide

³Σ

C_∞v

408

GaP

Gallium monophosphide

¹Σ

C_∞v

409

GaAs

Gallium arsenide

³Π

410

GaAs

Gallium arsenide

¹Σ

411

boron nitride

³Π

C_∞v

412

boron nitride

¹Σ

C_∞v

413

BN⁺

boron nitride cation

²Π

C_∞v

414

AlN

Aluminum nitride

³Π_i

C_∞v

415

AlN

Aluminum nitride

¹Σ

C_∞v

416

Cyano radical

²Σ

C_∞v

417

CN^-

cyanide anion

¹Σ

C_∞v

418

CN⁺

Cyano cation

¹Σ

C_∞v

419

CP^-

carbon monophosphide anion

¹Σ

C_∞v

420

CP⁺

carbon monophosphide cation

³Σ

C_∞v

421

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

422

SiN^-

silicon mononitride anion

¹Σ

C_∞v

423

SiN⁺

silicon mononitride cation

³Π

C_∞v

424

SiP

Silicon monophosphide

²Π

C_∞v

425

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

426

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

427

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

428

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

429

N₂

Nitrogen diatomic

430

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

431

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

432

Phosphorus mononitride

¹Σ

C_∞v

433

PN^-

phosphorus nitride anion

²Π

C_∞v

434

PN⁺

phosphorus nitride cation

²Π

C_∞v

435

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

436

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

437

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

438

AsN

Arsenic mononitride

¹Σ

C_∞v

439

AsP

Arsenic monophosphide

¹Σ

C_∞v

440

As₂

Arsenic diatomic

¹Σ_g

D_∞h

441

HCN

Hydrogen cyanide

¹Σ

C_∞v

442

HCN^-

Hydrogen cyanide anion

²A^'

C_s

443

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

444

HNC⁺

hydrogen isocyanide cation

445

HCP⁺

Phosphaethyne cation

446

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

447

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

448

LiNH₂

lithium amide

449

HBNH

Boranimine

¹Σ

C_∞v

450

CNH₂

Aminomethylidyne radical

²B₂

C_2v

451

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

452

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

453

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

454

HCNH

methyleneazane

²A^'

CS cis

455

HCNH

methyleneazane

²A^'

CS trans

456

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

457

H₂NN

Isodiazene

458

N₂H₂

(E)-diazene

¹A_g

C_2h

459

N₂H₂

(Z)-Diazene

¹A₁

C_2v

460

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

461

CH₂NH

Methanimine

¹A^'

C_s

462

CH₂NH⁺

Methanimine cation

463

CHNH₂

aminomethylene

464

CHNH₂⁺

Aminocarbene cation

465

CH₂PH

Phosphaethene

¹A^'

C_s

466

BH₂NH₂

Boranamine

467

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

468

N₂H₄

Hydrazine

¹A

C₂

469

N₂H₄⁺

hydrazine cation

²A_G

C_2h

470

CH₃NH₂

methyl amine

¹A^'

C_s

471

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

472

SiH₃NH₂

Silane, amino

473

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

474

BH₃PH₃

borane phosphine

475

BH₃NH₃

borane ammonia

¹A₁

C_3v

476

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

477

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

478

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

479

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

480

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

481

N₂H₇⁺

ammonia ammonium dimer

482

LiO

lithium oxide

²Σ

C_∞v

483

LiO^-

lithium oxide anion

³Σ

C_∞v

484

LiO⁺

lithium oxide cation

³Σ

C_∞v

485

LiO⁺

lithium oxide cation

¹Σ

C_∞v

486

LiS

Lithium monosulfide

²Π

C_∞v

487

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

488

NaO

sodium monoxide

²Σ

C_∞v

489

NaO⁺

sodium oxide cation

³Σ

C_∞v

490

NaS

Sodium sulfide

²Π

C_∞v

491

LiSe

Lithium monoselenide

492

BeO

beryllium oxide

¹Σ

C_∞v

493

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

494

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

495

MgO^-

magnesium oxide anion

²Σ

C_∞v

496

MgO⁺

magnesium oxide cation

²Π

C_∞v

497

CaO

Calcium monoxide

¹Σ

C_∞v

498

MgS^-

magnesium sulfide anion

²Σ

C_∞v

499

MgS⁺

magnesium sulfide cation

²Π

C_∞v

500

CaS

Calcium sulfide

¹Σ

C_∞v

501

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

502

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

503

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

504

boron monoxide

²Σ

C_∞v

505

BO^-

boron monoxide anion

¹Σ

C_∞v

506

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

507

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

508

BS^-

boron monosulfide anion

¹Σ

C_∞v

509

BS⁺

boron monosulfide cation

¹Σ

C_∞v

510

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

511

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

512

ScO

Scandium monoxide

²Σ

C_∞v

513

GaO

Gallium monoxide

²Σ

C_∞v

514

GaS

Gallium monosulfide

515

BO⁺

boron monoxide cation

¹Σ

C_∞v

516

Carbon monoxide

¹Σ

C_∞v

517

Carbon monoxide

³Π

C_∞v

518

CO^-

carbon monoxide anion

²Π

C_∞v

519

CO⁺

carbon monoxide cation

²Σ

C_∞v

520

carbon monosulfide

¹Σ

C_∞v

521

CS^-

carbon monosulfide anion

²Π

C_∞v

522

CS⁺

carbon monosulfide cation

²Σ

C_∞v

523

SiO

Silicon monoxide

¹Σ

C_∞v

524

SiO^-

silicon monoxide anion

²Π

C_∞v

525

SiO⁺

silicon monoxide cation

²Σ

C_∞v

526

SiS

silicon monosulfide

¹Σ

C_∞v

527

SiS^-

silicon monosulfide anion

²Π

C_∞v

528

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

529

TiO

Titanium monoxide

³Δ

C_∞v

530

CSe

Carbon monoselenide

¹Σ

C_∞v

531

CSe^-

Carbon monoselenide anion

²Π

C_∞v

532

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

533

GeO

Germanium monoxide

¹Σ

C_∞v

534

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

535

GeS

Germanium monosulfide

¹Σ

C_∞v

536

SiSe

Silicon Monoselenide

537

SiSe⁺

Silicon Monoselenide cation

538

GeSe

Germanium monoselenide

539

Nitric oxide

²Π

C_∞v

540

NO^-

nitric oxide anion

³Σ

C_∞v

541

NO^-

nitric oxide anion

¹Δ

C_∞v

542

NO⁺

nitric oxide cation

¹Σ

C_∞v

543

Mononitrogen monosulfide

²Π

C_∞v

544

NS^-

nitrogen sulfide anion

³Σ

C_∞v

545

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

546

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

547

Phosphorus monoxide

²Π

C_∞v

548

PO^-

phosphorus monoxide anion

³Σ

C_∞v

549

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

550

phosphorus sulfide

²Σ

C_∞v

551

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

552

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

553

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

554

Vanadium monoxide

⁴Σ^-

555

AsO

Arsenic monoxide

²Π

C_∞v

556

NSe

Nitrogen monoselenide

²Π

C_∞v

557

AsS

Arsenic monosulfide

²Π

C_∞v

558

PSe

Phosphorus monoselenide

²Π

C_∞v

559

AsSe

Arsenic monoselenide

²Π

C_∞v

560

O₂

Oxygen diatomic

³Σ_g

D_∞h

561

O₂

Oxygen diatomic

¹Δ_g

D_∞h

562

O₂^-

oxygen diatomic anion

²Π

D_∞h

563

O₂^--

dioxygen dianion

564

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

565

Sulfur monoxide

³Σ

C_∞v

566

Sulfur monoxide

¹Σ

C_∞v

567

SO^-

sulfur monoxide anion

²Π

C_∞v

568

SO⁺

sulfur monoxide cation

²Π

C_∞v

569

S₂

Sulfur diatomic

³Σ_g

D_∞h

570

S₂

Sulfur diatomic

¹Σ

D_∞h

571

S₂^-

sulfur diatomic anion

²Π

D_∞h

572

S₂⁺

sulfur diatomic cation

²Π

D_∞h

573

SeO

Selenium monoxide

³Σ

C_∞v

574

SeO

Selenium monoxide

¹?

C_∞v

575

SeO^-

selenium monoxide anion

²Π

C_∞v

576

SeO⁺

selenium monoxide cation

²Π

C_∞v

577

SeS

Selenium monosulfide

³Σ

C_∞v

578

SeS^-

selenium monosulfide anion

²Π

C_∞v

579

SeS⁺

selenium monosulfide cation

²Π

C_∞v

580

Se₂

Selenium diatomic

³Σ_g

D_∞h

581

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

582

Se₂^-

selenium diatomic anion

²Π

D_∞h

583

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

584

LiOH

lithium hydroxide

¹Σ

C_∞v

585

BeOH

beryllium monohydroxide

²A^'

C_s

586

BeOH

beryllium monohydroxide

²Σ

C_∞v

587

HBO

Boron hydride oxide

¹Σ

C_∞v

588

HBS

hydrogen boron sulfide

¹Σ

C_∞v

589

COH

Hydroxymethylidyne

590

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

591

HCO

Formyl radical

²A^'

C_s

592

HCO^-

formyl anion

¹A^'

C_s

593

HCO⁺

Formyl cation

¹Σ

C_∞v

594

HCS

Thioformyl radical

²A^'

C_s

595

HCS^-

Thioformyl anion

¹A^'

C_s

596

HCS⁺

Thioformyl cation

¹Σ

C_∞v

597

HNO

Nitrosyl hydride

¹A^'

C_s

598

HNO^-

Nitrosyl hydride anion

²A^"

C_s

599

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

600

NOH

Hydroxyimidogen

³A^"

C_s

601

NOH⁺

O-protonated nitric oxide

²A^'

C_s

602

HNS

Sulfur imide

¹A^'

C_s

603

HNS^-

Sulfur imide anion

²A

C_s

604

HO₂

Hydroperoxy radical

²A^"

C_s

605

HO₂^-

Hydroperoxy anion

¹A^'

C_s

606

HO₂⁺

Hydroperoxy cation

³A^"

C_s

607

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

608

HSO⁺

Sulfur Monoxide, S-protonated

609

SOH

Sulfur Hydroxide

610

SOH⁺

Sulfur Monoxide, protonated

611

HS₂

Thiosulfeno radical

²A^"

C_s

612

H₂CO

Formaldehyde

¹A₁

C_2v

613

H₂CO^-

formaldehyde anion

²A^'

C_s

614

H₂CO^-

formaldehyde anion

615

H₂CO⁺

formaldehyde cation

²B₂

C_2v

616

HOCH

hydroxycarbene

¹A^'

CS trans

617

HOCH

hydroxycarbene

¹A^'

CS cis

618

H₂CS

Thioformaldehyde

¹A₁

C_2v

619

H₂CS^-

thioformaldehyde anion

620

H₂CS^-

thioformaldehyde anion

621

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

622

H₂CSe

Selenoformaldehyde

623

H₂NO

nitroxide

²B₁

C_2v

624

H₂NO

nitroxide

²A^'

C_s

625

H₂O₂

Hydrogen peroxide

¹A

C₂

626

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

627

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

628

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

629

H₂OO

water oxide

630

HOSH

hydrogen thioperoxide

631

H₂S₂

Disulfane

¹A

C₂

632

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

633

H₂Se₂

hydrogen diselenide

634

CH₂OH

Hydroxymethyl radical

²A

C₁

635

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

636

CH₃O^-

methoxy anion

¹A₁

C_3v

637

CH₃O⁺

Methoxy cation

³A₁

C_3v

638

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

639

NH₂OH

hydroxylamine

¹A^'

C_s

640

NH₂OH⁺

Hydroxylamine cation

641

NH₃O

Ammonia Oxide

¹A₁

C_3v

642

H₂POH

Phosphinous acid

¹A₁^'

CS trans

643

H₂POH

Phosphinous acid

¹A₁^'

CS cis

644

H₃PO

Phosphine oxide

¹A₁

C_3v

645

NH₂SH

Thiohydroxylamine

646

NH₂SH

Thiohydroxylamine

647

NH₃S

sulfidoazane

648

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

649

CH₃OH

Methyl alcohol

¹A^'

C_s

650

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

651

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

652

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

653

CH₃OH⁺

Methyl alcohol cation

²A

C₁

654

CH₃SH

Methanethiol

¹A^'

C_s

655

CH₃SH⁺

Methanethiol cation

²A^"

C_s

656

SiH₃OH

silanol

657

NH₂OH₂⁺

protonated hydroxylamine

658

NH₃OH⁺

N-protonated hydroxylamine

659

H₂OH₂O

water dimer

¹A^'

C_s

660

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

661

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

662

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

663

LiF

lithium fluoride

¹Σ

C_∞v

664

LiCl

lithium chloride

¹Σ

C_∞v

665

LiCl^-

lithium chloride anion

²Σ

C_∞v

666

LiCl⁺

lithium chloride cation

²Π

C_∞v

667

NaF

sodium fluoride

¹Σ

C_∞v

668

NaF^-

sodium fluoride anion

²Σ

C_∞v

669

NaF⁺

sodium fluoride cation

²Σ

C_∞v

670

NaCl

Sodium Chloride

¹Σ

C_∞v

671

NaCl^-

sodium chloride anion

²Σ

C_∞v

672

NaCl⁺

sodium chloride cation

²Π

C_∞v

673

LiBr

Lithium Bromide

¹Σ

C_∞v

674

LiBr^-

lithium bromide anion

²Σ

C_∞v

675

LiBr⁺

lithium bromide cation

²Π

C_∞v

676

NaBr^-

sodium bromide anion

²Σ

C_∞v

677

NaBr⁺

sodium bromide cation

²Π

C_∞v

678

LiF^-

lithium fluoride anion

²Σ

C_∞v

679

LiF⁺

lithium fluoride cation

²Π

C_∞v

680

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

681

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

682

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

683

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

684

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

685

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

686

TiCl

Titanium Monochloride

⁴Σ

C_∞v

687

ZnF

Zinc monofluoride

²Σ

C_∞v

688

CaBr

Calcium monobromide

689

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

690

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

691

Boron monofluoride

¹Σ

C_∞v

692

BF^-

Boron monofluoride anion

²Π

C_∞v

693

BF⁺

Boron monofluoride cation

²Σ

C_∞v

694

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

695

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

696

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

697

BCl^-

boron monochloride anion

²Π

C_∞v

698

BCl⁺

boron monochloride cation

²Σ

C_∞v

699

AlCl

Aluminum monochloride

¹Σ

C_∞v

700

AlCl^-

aluminum monochloride anion

²Π

C_∞v

701

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

702

ScF

Scandium monofluoride

¹Σ

C_∞v

703

BBr

Boron monobromide

¹Σ

C_∞v

704

GaF

Gallium monofluoride

¹Σ

C_∞v

705

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

706

AlBr

Aluminum monobromide

707

GaCl

Gallium monochloride

¹Σ_G

C_∞v

708

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

709

GaBr

Gallium monobromide

710

Fluoromethylidyne

²Π

C_∞v

711

CF^-

carbon monofluoride anion

³Σ

C_∞v

712

CF^-

carbon monofluoride anion

¹Σ

C_∞v

713

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

714

CCl^-

carbon monochloride anion

³Σ

C_∞v

715

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

716

SiF

silicon monofluoride

²Π

C_∞v

717

SiF^-

silicon monofluoride anion

³Σ

C_∞v

718

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

719

SiCl

Clorosilylidyne

²Π

C_∞v

720

SiCl^-

silicon monochloride anion

³Σ

C_∞v

721

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

722

CBr

Carbon monobromide

²Π

C_∞v

723

GeF

Germanium monofluoride

²Π

C_∞v

724

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

725

GeCl

Germanium monochloride

²Π

C_∞v

726

GeCl⁺

Germanium monochloride cation

727

SiBr

Silicon monobromide

²Π

C_∞v

728

SiBr⁺

Silicon monobromide cation

729

nitrogen fluoride

¹Σ

C_∞v

730

NF^-

nitrogen monofluorine anion

²Π

C_∞v

731

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

732

NCl

nitrogen monochloride

³Σ

C_∞v

733

NCl

nitrogen monochloride

¹Σ

C_∞v

734

NCl^-

nitrogen monochloride anion

²Π

C_∞v

735

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

736

phosphorus monofluoride

¹Δ

C_∞v

737

PF^-

phosphorus monofluoride anion

²Π

C_∞v

738

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

739

PCl

phosphorus chloride

¹Σ

C_∞v

740

PCl^-

phosphorus monochloride anion

²Π

C_∞v

741

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

742

AsF

Arsenic monofluoride

³Σ

C_∞v

743

AsF

Arsenic monofluoride

¹Δ

C_∞v

744

NBr

nitrogen monobromide

³Σ^-

C_∞v

745

AsCl

Arsenic monochloride

³Σ

C_∞v

746

PBr

Phosphorus monobromide

747

Oxygen monofluoride

²Π

C_∞v

748

FO^-

flourine oxide anion

¹Σ

C_∞v

749

FO⁺

fluorine monoxide cation

³Σ

C_∞v

750

ClO

Monochlorine monoxide

²Π

C_∞v

751

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

752

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

753

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

754

Monosulfur monofluoride

²Π

C_∞v

755

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

756

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

757

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

758

SCl

sulfur monochloride

²Π

C_∞v

759

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

760

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

761

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

762

BrO

Bromine monoxide

²Π

C_∞v

763

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

764

BrO⁺

Bromine monoxide cation

765

SeF

Selenium monofluoride

²Π

C_∞v

766

SBr

Sulfur monobromide radical

767

SBr⁺

Sulfur monobromide cation

768

SeCl

Selenium monochloride

²Π

C_∞v

769

SeBr

Selenium monobromide

770

BrCl

Bromine monochloride

¹Σ

C_∞v

771

F₂

Fluorine diatomic

¹Σ_g

D_∞h

772

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

773

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

774

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

775

ClF^-

clorine monofluoride anion

²Σ

C_∞v

776

ClF⁺

clorine monofluoride cation

²Π

C_∞v

777

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

778

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

779

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

780

BrF

Bromine monofluoride

¹Σ

C_∞v

781

BrF^-

bromine fluoride anion

²Σ

C_∞v

782

BrF⁺

bromine fluoride cation

²Π

C_∞v

783

BrCl^-

bromine chloride anion

²Σ

C_∞v

784

BrCl⁺

bromine chloride cation

²Π

C_∞v

785

Br₂

Bromine diatomic

¹Σ_g

D_∞h

786

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

787

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

788

HCF

Fluoromethylene

¹A^'

C_s

789

HCF

Fluoromethylene

³A^"

C_s

790

HCCl

Chloromethylene

¹A^'

C_s

791

HCCl

Chloromethylene

³A^"

C_s

792

HSiF

fluorosilylene

793

HSiCl

Chlorosilylene

794

HSiBr

monobromosilylene

795

CHBr

bromomethylene

¹A^'

C_s

796

CHBr

bromomethylene

³A^"

C_s

797

HOF

Hypofluorous acid

¹A^'

C_s

798

HOCl

hypochlorous acid

¹A^'

C_s

799

HOCl⁺

hypochlorous acid cation

800

HOBr

Hypobromous acid

¹A^'

C_s

801

HOBr⁺

Hypobromous acid cation

²A^"

C_s

802

F₂H⁺

Fluorine, protonated

¹A^'

C_s

803

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

804

ClFH⁺

Chlorine fluoride, F-protonated

805

FClH⁺

Chlorine fluoride, Cl-protonated

806

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

807

CH₂Br

bromomethyl radical

²A^'

C_s

808

CH₂Br

bromomethyl radical

809

CH₂F

fluoromethyl radical

²A

C_s

810

CH₂F⁺

fluoromethyl cation

811

CH₂Cl⁺

chloromethyl cation

812

CH₂Cl

chloromethyl radical

²A^'

C_s

813

CH₂Cl

chloromethyl radical

²B₁

C_2v

814

NH₂F

monofluoroamine

¹A^'

C_s

815

NH₂Cl

chloramine

¹A^'

C_s

816

CH₃F⁺

methyl fluoride cation

817

CD₃F

methylfluoride-d3

¹A₁

C_3v

818

CH₃F

Methyl fluoride

¹A₁

C_3v

819

CD₃Cl

methyl chloride d3

¹A₁

C_3v

820

CH₃Cl

Methyl chloride

¹A₁

C_3v

821

CH₃Cl⁺

Methyl chloride cation

822

SiH₃F

monofluorosilane

¹A₁

C_3v

823

SiH₃Cl

chlorosilane

¹A₁

C₁

824

CH₃Br

methyl bromide

¹A₁

C_3v

825

GeH₃F

monofluorogermane

826

GeH₃Cl

monochlorogermane

827

SiH₃Br

bromosilane

¹A₁

C_3v

828

NH₃Cl⁺

protonated monochloroammonia

829

CH₃ClH⁺

methyl chloride, protonated

830

NH₄Cl

Ammonium chloride

831

LiNe⁺

Lithium Neon cation

832

Ne₂

Neon diatomic

¹Σ_g

D_∞h

833

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

834

Ar₂

Argon diatomic

¹S_g

D_∞h

835

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

836

Li₃

Lithium trimer

²B₂

C_2v

837

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

838

C₃

carbon trimer

¹Σ_g

D_∞h

839

C₃

carbon trimer

¹A₁

C_2v

840

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

841

SiC₂

Silicon dicarbide

842

C₃H₃

cyclopropenyl radical

²A^'

C_s

843

C₃H₃^-

Propargyl anion

¹A^'

C_s

844

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

845

C₃H₄

cyclopropene

¹A₁

C_2v

846

CH₂CCH₂

allene

¹A₁

D_2d

847

CH₃CCH

propyne

¹A^'

C_3v

848

C₃H₅

Allyl radical

²A₂

C_2v

849

C₃H₅

Allyl radical

²A^"

C_s

850

C₃H₅⁺

Allyl cation

¹A₁

C_2v

851

CH₃CHCH

1-propenyl radical

²A^'

C_s

852

C₃H₆

Cyclopropane

¹A₁^'

D_3h

853

CH₂CHCH₃

Propene

¹A^'

C_s

854

C₃H₇

n-Propyl radical

²A^"

C₁

855

C₃H₇⁺

cyclopropane, protonated

856

CH₃CHCH₃

Isopropyl radical

²A

C₂

857

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

858

C₃H₈

Propane

¹A₁

C_2v

859

Si₃H₈

trisilane

860

LiCN

lithium cyanide

¹Σ

C*V LiCN

861

LiCN

lithium cyanide

¹A^'

C_s

862

LiCN

lithium cyanide

¹Σ

C*V LiNC

863

NaCN

Sodium Cyanide

¹Σ

C_∞v

864

NaCN

Sodium Cyanide

¹A

C_s

865

NaCN

Sodium Cyanide

¹Σ

C_∞v

866

ZnCN

Zinc monocyanide

²Σ

C_∞v

867

ZnNC

Zinc isocyanide

²Σ

C_∞v

868

AlCN

Aluminum monocyanide

869

AlNC

Aluminum isocyanide

870

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

871

CNN

Diazocarbene

872

NCN

Cyanoimidogen

³Σ_g

D_∞h

873

NCN

Cyanoimidogen

¹Σ_g

D_∞h

874

N₃

azide radical

²Π_g

D_∞h

875

N₃⁺

azide cation

³Σ_g

D_∞h

876

N₃⁺

azide cation

³Σ

C_∞v

877

HCCN

cyanomethylene

³A^"

C_s

878

HCCN

cyanomethylene

³Σ

C_∞v

879

HCCN

cyanomethylene

880

HN₃

hydrogen azide

¹A^'

C_s

881

HN₃⁺

Hydrazoic acid cation

882

HNCNH

diiminomethane

¹A

C₂

883

NH₂CN

cyanamide

¹A₁

C_2v

884

HNNNH⁺

1,2-Triazadienium

885

NH₂NN⁺

hydrazoic acid, protonated

886

CH₃CN

Acetonitrile

¹A₁

C_3v

887

CH₃CN^-

acetonitrile anion

²E

C_3v

888

CH₃CN^-

acetonitrile anion

²A^'

C_s

889

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

890

CHNCH₂

2H-Azirine

891

CHNHCH

1H-Azirine

892

H₂CCNH

Ethenimine

893

H₂CNCH

methyleneaminomethylene

894

HCCNH₂

Ethynamine

895

HCNCH₂⁺

2H-Azirine cation

896

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

897

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

898

NH₂CNH⁺

cyanamide, cn protonated

899

NH₃CN⁺

cyanamide, amine protonated

900

CH₂CHNH

vinylazine

²A^"

CS cis

901

CH₂CHNH

vinylazine

²A^"

CS trans

902

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

903

CH₃CHNH

ethanimine

¹A^'

CS NH down

904

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

905

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

906

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

907

CH₃CH₂NH₂

Ethylamine

908

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

909

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

910

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

911

Li₂O

dilithium oxide

¹Σ_g

D_∞h

912

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

913

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

914

Li₂S

dilithium sulfide

¹A₁

C_2v

915

Na₂O

disodium monoxide

¹Σ_g

Linear

916

Na₂O

disodium monoxide

¹A₁

C_2v

917

Na₂S

Sodium sulfide

918

Na₂S

Sodium sulfide

919

LiO₂

Lithium dioxide

920

NaO₂

Sodium superoxide

921

CCO

Dicarbon monoxide

³Σ

C_∞v

922

CCO

Dicarbon monoxide

¹Π

C_∞v

923

NCO

isocyanato radical

²Π

C_∞v

924

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

925

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

926

N₂O

Nitrous oxide

¹Σ

C_∞v

927

N₂O^-

Nitrous oxide anion

²A^'

C_s

928

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

929

NNS

Nitrogen sulfide

¹Σ

C_∞v

930

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

931

CO₂

Carbon dioxide

¹Σ_g

D_∞h

932

CO₂^-

Carbon dioxide anion

²A₁

C_2v

933

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

934

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

935

OCS

Carbonyl sulfide

¹Σ

C_∞v

936

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

937

CS₂

Carbon disulfide

¹Σ_g

D_∞h

938

CS₂^-

Carbon disulfide anion

²A₁

C_2v

939

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

940

TiO₂

Titanium dioxide

¹A₁

C_2v

941

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

942

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

943

OCSe

Carbonyl selenide

¹Σ

C_∞v

944

SCSe

Carbon sulfide selenide

945

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

946

CSe₂

Carbon diselenide

¹A₁

D_∞h

947

NO₂

Nitrogen dioxide

²A₁

C_2v

948

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

949

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

950

NSO

sulfinyl amidogen

951

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

952

SNO

Nitrogen oxide sulfide

953

AsO₂

Aresenic dioxide

²A₁

C_2v

954

O₃

Ozone

¹A₁

C_s

955

O₃^-

Ozone anion

²B₁

C_2v

956

O₃⁺

Ozone cation

²A₁

C_2v

957

SO₂

Sulfur dioxide

¹A₁

C_2v

958

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

959

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

960

SSO

Disulfur monoxide

¹A^'

C_s

961

S₃

Sulfur trimer

¹A₁

C_2v

962

S₃

Sulfur trimer

963

S₃^-

Sulfur trimer anion

²B₁

C_2v

964

S₃⁺

Sulfur trimer cation

²B₂

C_2v

965

SeO₂

Selenium dioxide

¹A₁

C_2v

966

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

967

HCCO

ketenyl radical

²Π

C_∞v

968

HCCO

ketenyl radical

²A^"

C_s

969

HCNO

fulminic acid

¹Σ

C_∞v

970

HCNO

fulminic acid

¹A^'

C_s

971

HNCS

Isothiocyanic acid

972

HSCN

thiocyanic acid

¹A^'

C_s

973

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

974

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

975

HCOO

formate neutral radical

²A^'

C_s

976

HOCO

Hydrocarboxyl radical

¹A^'

cis

977

HOCO

Hydrocarboxyl radical

¹A^'

trans

978

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

979

HNO₂⁺

nitrous acid cation

²A^'

C_s

980

O₃H⁺

protonated ozone

¹A^'

C_s

981

O₃H⁺

protonated ozone

982

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

983

C₂H₂O

Oxirene

¹A₁

C_2v

984

CH₂CO

Ketene

¹A₁

C_2v

985

CH₂CO⁺

Ketene cation

²B₁

C_2v

986

CH₂CS

Thioketene

987

Be(OH)₂

Beryllium hydroxide

988

Be(OH)₂

Beryllium hydroxide

989

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

990

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

991

NH₂NO

Nitrosamide

¹A

C₁

992

H₂COO

Dioxymethyl radical

²A^'

C_s

993

H₂COO⁺

dioxymethyl cation

²A^'

C_s

994

HCOOH

Formic acid

¹A^'

C_s

995

HCOOH

Formic acid

996

H₂O₃

Hydrogen trioxide

¹A

C₂

997

HSSSH

trisulfane

¹A

C₂

998

HSSSH

trisulfane

¹A^'

C_s

999

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1000

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1001

BH₃CO

Borane carbonyl

¹A₁

C_3v

1002

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1003

CH₂CHO

Vinyloxy radical

²A^"

C_s

1004

CH₂COH⁺

ketene, protonated

1005

CH₃CO

Acetyl radical

²A^'

C_s

1006

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1007

CH₂NOH

formaldoxime

¹A^'

C_s

1008

CH₃NO

nitrosomethane

¹A^'

C_s

1009

CHONH₂

formamide

¹A^'

Planar

1010

CHONH₂

formamide

¹A

Non-Planar

1011

CNOH₃

1,2-oxaziridine

¹A

C₁

1012

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1013

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1014

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1015

CHSNH₂

thioformamide

1016

NHCHSH

Methanimidothioic acid

1017

CH₂OOH

CH2OOH radical

²A

C₁

1018

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1019

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1020

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1021

C₂H₄O⁺

ethylene oxide cation

1022

CH₃CHO

Acetaldehyde

¹A^'

C_s

1023

CH₃CHO⁺

acetaldehyde cation

1024

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1025

C₂H₄S

Thiirane

¹A₁

C_2v

1026

CH₂CHSH

Ethenethiol

1027

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1028

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1029

NH₂CHOH⁺

Formamide, O-protonated

1030

CH₂(OH)₂

methanediol

¹A

C₂

1031

CH₃SSH

Hydrogen methyl disulfide

1032

HSCH₂SH

Methanedithiol

1033

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1034

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1035

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1036

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1037

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1038

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1039

CH₃OCH₂

methoxymethyl radical

²A

C₁

1040

NH₂CH₂OH

aminomethanol

1041

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1042

CH₃CH₂SH

ethanethiol

¹A

C₁

1043

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1044

CH₃SCH₃⁺

dimethyl sulfide cation

1045

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1046

CuF₂

Copper difluoride

²Π_g

D_∞h

1047

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1048

BrCN

Cyanogen bromide

¹Σ

C_∞v

1049

FBO

Boron monofluoride monoxide

1050

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1051

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1052

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1053

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1054

BeBr₂

Beryllium bromide

1055

CaBr₂

Calcium dibromide

1056

FCO

Carbonyl fluoride

²A^'

C_s

1057

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1058

ClCO

carbonyl monochloride

²A^'

C_s

1059

BF₂

Boron difluoride radical

²A₁

C_2v

1060

FNO

Nitrosyl fluoride

¹A^'

C_s

1061

ClNO

Nitrosyl chloride

¹A^'

C_s

1062

FNS

Thionitrosyl fluoride

¹A^'

C_s

1063

FSN

Thiazyl fluoride

¹A^'

C_s

1064

OPCl

Phosphorus oxychloride

1065

BrNO

Nitrosyl bromide

¹A^'

C_s

1066

CF₂

Difluoromethylene

¹A₁

D_∞h

1067

CF₂

Difluoromethylene

³B₁

C_2v

1068

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1069

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1070

CFCl

chlorofluoromethylene

¹A^'

C_s

1071

SiF₂

Silicon difluoride

¹A₁

C_2v

1072

SiF₂

Silicon difluoride

³B₁

C_2v

1073

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1074

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1075

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1076

GeF₂

Germanium difluoride

¹A₁

C_2v

1077

GeCl₂

Germanium dichloride

¹A₁

C_2v

1078

CBr₂

dibromomethylene

¹A₁

C_2v

1079

CBr₂

dibromomethylene

³B₁

C_2v

1080

FOO⁺

Fluorine dioxide cation

1081

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1082

OClO

Chlorine dioxide

²B₁

D_∞h

1083

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1084

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1085

ClSO

Sulfur chloride oxide

²A^"

C_s

1086

BrOO

Bromine dioxide

1087

OBrO

Bromine dioxide radical

²B₁

C_2v

1088

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1089

PF₂

Phosphorus difluoride

1090

PF₂⁺

Phosphorus difluoride cation

1091

FClO

chlorosyl fluoride

¹A^'

C_s

1092

ClOF

Chlorine hypofluorite

¹A^'

C_s

1093

SF₂

sulfur difluoride

¹A₁

C_2v

1094

SF₂^-

sulfur difluoride anion

²A^'

C_s

1095

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1096

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1097

SCl₂

Sulfur dichloride

¹A₁

C_2v

1098

SeF₂

Selenium difluoride

1099

BrOCl

Bromine hypochlorite

¹A^'

C_s

1100

SeCl₂

Selenium Dichloride

1101

SBr₂

Sulfur dibromide

1102

SeBr₂

Selenium dibromide

1103

BrOBr

Bromine oxide

¹A₁

C_2v

1104

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1105

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1106

Br₃^-

tribromide anion

1107

SFCl

Sulfur chloride fluoride

1108

HCCF

Fluoroacetylene

¹Σ

C_∞v

1109

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1110

HCCCl

Chloroacetylene

¹Σ

C_∞v

1111

HCCBr

bromoacetylene

¹Σ

C_∞v

1112

HFCO⁺

formyl fluoride cation

²A^'

C_s

1113

COHCl

Formyl chloride

¹A^'

C_s

1114

COHBr

Formyl bromide

¹A^'

C_s

1115

CHCl₂

dichloromethyl radical

²B₁

C_2v

1116

CHCl₂

dichloromethyl radical

²A^'

C_s

1117

CHF₂

difluoromethyl radical

²A

C_s

1118

CHF₂⁺

difluoromethyl cation

1119

CHFCl

Chlorofluoromethyl radical

1120

CHFCl⁺

Chlorofluoromethyl cation

1121

CHCl₂⁺

dichloromethyl cation

1122

CHBr₂

dibromomethyl radical

1123

HOClO

Chlorous acid

¹A

C₁

1124

NHF₂

difluoramine

1125

NHCl₂

dichloroamine

1126

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1127

SiH₂F₂

difluorosilane

1128

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1129

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1130

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1131

CH₂Br₂

dibromomethane

¹A₁

C_2v

1132

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1133

CH₃MgBr

Methyl Magnesium Bromide

1134

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1135

CH₂FOH

fluoromethanol

1136

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1137

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1138

CHClCH₃

1-chloroethyl radical

²A

C₁

1139

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1140

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1141

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1142

C₄

Carbon tetramer

³Σ_g

D_∞h

1143

C₄

Carbon tetramer

1144

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1145

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1146

C₄H₄

cyclobutadiene

¹A_g

D_2h

1147

C₄H₄

Tetrahedrane

1148

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1149

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1150

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1151

C₄H₈

methylcyclopropane

¹A^'

C_s

1152

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1153

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1154

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1155

Li₃N

trilithium nitride

¹A^'

D_3h

1156

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1157

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1158

As₄

Arsenic tetramer

¹A₁

T_d

1159

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1160

H₂CNCN

cyanamide, methylene

1161

HNCCNH

Ethenediimine

1162

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1163

CH₃N₃

methyl azide

¹A^'

C_s

1164

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1165

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1166

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1167

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1168

CH₅N₃

Guanidine

¹A

C₁

1169

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1170

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1171

H₂NCHCHNH₂

diaminoethylene

1172

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1173

CH₆N₃⁺

guanidinium

¹A₁

D₃

1174

CH₇N₃

triaminomethane

1175

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1176

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1177

N(SiH₃)₃

trisilylamine

1178

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1179

(CH₃)₃NH⁺

protonated trimethyl amine

1180

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1181

Na₂O₂

disodium dioxide

1182

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1183

ONNO

NO dimer

¹A_g

trans C2H

1184

ONNO

NO dimer

¹A₁

cis C2V

1185

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1186

CS₃^--

Carbonotrithioate

1187

NO₃^-

nitrate anion

¹A₁^'

D_3h

1188

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1189

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1190

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1191

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1192

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1193

SO₃^--

Sulfate dianion

1194

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1195

SeO₃

selenium trioxide

¹A₁^'

D_3h

1196

S₄

Sulfur tetramer

1197

S₄

Sulfur tetramer

1198

S₄

Sulfur tetramer

1199

HCO₃^-

bicarbonate anion

1200

HNO₃

Nitric acid

¹A^'

C_s

1201

NH₂NO₂

nitramide

¹A^'

C_s

1202

C₃H₂O

Propadienal

1203

C₃H₂O

Propadienal

1204

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1205

H₂CO₃

Carbonic acid

¹A₁

C_2v

1206

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1207

H₂SO₃

Sulfurous acid

¹A^'

C_s

1208

C₂H₃NO

Nitrosoethylene

1209

CH₃NCO

methylisocyante

1210

HOCH₂CN

cyanomethanol

1211

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1212

NH₂COOH

Carbamic acid

¹A^'

C_s

1213

NH₂COOH

Carbamic acid

¹A

C₁

1214

H₃AlO₃

Aluminum hydroxide

1215

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1216

CH₂CHCHO

Acrolein

¹A^'

C_s

1217

CH₂CHCHO

Acrolein

1218

NH₂CONH₂

Urea

¹A

C₂

1219

NH₂CONH₂

Urea

¹A^'

C_s

1220

NH₂CONH₂

Urea

¹A₁

C_2v

1221

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1222

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1223

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1224

CH₂C(OH)NH₂

1-amino vinyl alchohol

1225

CH₃C(OH)=NH

Ethaninidic acid

1226

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1227

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1228

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1229

CH₃CSNH₂

Ethanethioamide

1230

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1231

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1232

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1233

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1234

C₃H₅OH

Cyclopropanol

¹A

C₁

1235

C₃H₆O

2-Propen-1-ol

¹A

C₁

1236

C₃H₆O

Acetone enol

¹A^'

C_s

1237

C₃H₆O

Oxetane

¹A₁

C_2v

1238

C₃H₆O

Oxetane

¹A^'

C_s

1239

CH₃CH₂CHO

Propanal

¹A^'

C_s

1240

CH₃COCH₃^-

acetone anion

²A^'

C_s

1241

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1242

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1243

C₃H₇OH

1-Propanol

1244

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1245

Li₂F₂

Lithium fluoride dimer

1246

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1247

FNO₂

Nitryl fluoride

¹A₁

C_2v

1248

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1249

ClONO

chlorine nitrite

¹A^'

CS cis

1250

BrONO

Bromine nitrite

¹A^'

CS trans

1251

CF₂O

Carbonic difluoride

¹A₁

C_2v

1252

CF₂O⁺

Carbonic difluoride cation

1253

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1254

Cl₂CS

Thiophosgene

¹A₁

C_2v

1255

COBr₂

Carbonic dibromide

¹A₁

C_2v

1256

BF₃

Borane, trifluoro-

¹A^'

D_3h

1257

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1258

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1259

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1260

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1261

BF₃⁺

boron trifluoride cation

1262

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1263

BClF₂

Chlorodifluoroborane

1264

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1265

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1266

BCl₃⁺

Boron Trichloride cation

1267

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1268

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1269

BBr₃

Boron tribromide

¹A₁^'

D_3h

1270

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1271

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1272

CF₂Cl

difluorochloromethyl radical

1273

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1274

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1275

CFCl₂

dichlorofluoromethyl radical

1276

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1277

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1278

CBr₃

tribromomethyl radical

1279

FOOF

Perfluoroperoxide

¹A

C₂

1280

ClO₂F

Chloryl fluoride

¹A^'

C_s

1281

F₂SO

Thionyl Fluoride

¹A^'

C_s

1282

ClOOCl

Dichlorine dioxide

¹A

C₂

1283

SOCl₂

thionyl chloride

¹A^'

C_s

1284

SSCl₂

Thiothionyl chloride

1285

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1286

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1287

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1288

NCl₃

nitrogen trichloride

¹A₁

C_3v

1289

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1290

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1291

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1292

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1293

SF₃

Sulfur trifluoride

²A^'

C_s

1294

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1295

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1296

HClO₃

Chloric Acid

¹A^'

C_s

1297

HClO₃

Chloric Acid

¹A

C₁

1298

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1299

SiHF₃

trifluorosilane

1300

CDCl₃

trichloromethane-d

¹A₁

C_3v

1301

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1302

CHFClBr

fluorochlorobromomethane

¹A

C₁

1303

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1304

CHBr₂F

dibromofluoromethane

1305

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1306

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1307

AsF₃H⁺

Arsenic trifluoride, protonated

1308

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1309

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1310

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1311

CHBrCHBr

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

1312

CHBrCHBr

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

1313

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1314

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1315

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1316

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1317

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1318

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1319

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1320

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1321

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1322

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1323

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1324

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1325

CH₂CHCH₂F

Allyl Fluoride

1326

CH₂CHCH₂F

Allyl Fluoride

1327

CH₃CHCHF

trans-1-Fluoro-1-propene

1328

CH₂FCH₂OH

2-fluoroethanol

1329

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1330

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1331

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1332

CH₂FCH₂CH₃

1-Fluoropropane

1333

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1334

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1335

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1336

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1337

B₅H₉

pentaborane9

1338

C₅H₄

pentatetraene

1339

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1340

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1341

C₅H₆

Propellane

¹A₁

D_3h

1342

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1343

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1344

C₅H₈

Bicyclo[1.1.1]pentane

1345

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1346

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1347

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1348

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1349

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1350

C₄H₄N

pyrrolide radical

²A₂

C_2v

1351

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1352

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1353

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1354

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1355

C₄H₅N

Pyrrole

¹A₁

C_2v

1356

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1357

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1358

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1359

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1360

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1361

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1362

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1363

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1364

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1365

B₂O₃

diboron trioxide

1366

B₂O₃

diboron trioxide

1367

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1368

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1369

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1370

HOONO₂

peroxy nitric acid

¹A

C₁

1371

HSO₄^-

bisulfate anion

¹A^'

C_s

1372

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1373

CHOOCHO

diformyl ether

1374

H₂SO₄

Sulfuric acid

¹A

C₁

1375

H₂SeO₄

Selenic acid

¹A

C₂

1376

C₃H₃NO

Isoxazole

¹A^'

C_s

1377

C₃H₃NO

Oxazole

¹A^'

C_s

1378

C₃H₃NS

Thiazole

1379

H₃PO₄

Phosphoric Acid

¹A

C₃

1380

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1381

C₄H₄Se

selenophene

1382

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1383

HOCHCCHOH

allenediol

¹A

C₂

1384

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1385

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1386

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1387

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1388

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1389

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1390

CH₂CHSCHCH₂

Divinyl sulfide

1391

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1392

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1393

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1394

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1395

C₄H₁₀O

1-Butanol

¹A^'

C_s

1396

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1397

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1398

C₄H₉SH

1-Butanethiol

1399

ClONO₂

Chlorine nitrate

¹A^'

C_s

1400

BrONO₂

Bromine nitrate

¹A^'

C_s

1401

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1402

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1403

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1404

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1405

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1406

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1407

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1408

CBrCl₂F

bromodichlorofluoromethane

1409

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1410

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1411

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1412

CBr₂ClF

dibromochlorofluoromethane

1413

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1414

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1415

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1416

CBr₄

Carbon tetrabromide

¹A₁

T_d

1417

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1418

GeBr₄

Germanium tetrabromide

1419

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1420

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1421

SeF₄

Selenium tetrafluoride

1422

SCl₄

Sulfur tetrachloride

1423

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1424

HClO₄

perchloric acid

¹A

C_s

1425

CF₃OH

trifluoromethanol

¹A^'

C_s

1426

CH₂ClCCCl

1,3-dichloropropyne

1427

CHCl₂CCH

3,3-dichloropropyne

1428

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1429

CHCl₂CHO

dichloroacetaldehyde

1430

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1431

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1432

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1433

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1434

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1435

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1436

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1437

CH₂FCH₂CH₂F

1,3-difluoropropane

1438

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1439

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1440

C₂H₂N₂O

Furazan

1441

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1442

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1443

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1444

C₆H₅^-

phenyl anion

¹A₁

C_2v

1445

C₆H₆

Prismane

1446

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1447

C₆H₆

Benzvalene

¹A₁

C_2v

1448

C₆H₆

Dewar Benzene

1449

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1450

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1451

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1452

C₆H₈

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

¹A^'

C_2h

1453

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1454

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1455

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1456

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1457

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1458

C₆H₁₂

hex-1-ene

¹A^'

C_s

1459

N₃P₃

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

1460

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1461

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1462

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1463

C₂O₄^--

oxalate anion

¹A₁

D_2d

1464

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1465

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1466

C₃H₂O₃

vinylene carbonate

1467

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1468

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1469

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1470

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1471

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1472

C₅H₆O

2H-Pyran

1473

C₅H₆O

3-Methylfuran

¹A^'

C_s

1474

C₅H₆O

Pentadienal

1475

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1476

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1477

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1478

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1479

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1480

C₅H₈O

Cyclopentanone

¹A

C₂

1481

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1482

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1483

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1484

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1485

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1486

C₄F₂

difluorobutadiyne

1487

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1488

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1489

C₂ClF₃

Ethene, chlorotrifluoro-

1490

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1491

CFClCClF

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

¹A_G

C_2h

1492

CFClCFCl

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

¹A₁

C_2v

1493

C₂Br₄

tetrabromoethene

1494

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1495

SiF₅^-

silicon pentafluoride anion

1496

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1497

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1498

SF₅

Sulfur pentafluoride

²A₁

C_4v

1499

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1500

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1501

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1502

CHFClCHClF

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

¹A_G

C_i

1503

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1504

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1505

CHFClCHFCl

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

¹A

C₂

1506

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1507

CHCl₂CHCl₂

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

1508

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1509

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1510

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1511

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1512

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1513

C₄H₈O₂

Butanoic acid

¹A

C₁

1514

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1515

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1516

C₇H₁₄

cycloheptane

¹A

C₂

1517

CH(CN)₃

tricyanomethane

1518

HN=C=C(CN)₂

Dicyanoketenimine

1519

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1520

C₅H₈O₂

Acetylacetone

¹A

C₂

1521

C₇H₁₀

Norbornene

1522

F₂CCCF₂

tetrafluoroallene

1523

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1524

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1525

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1526

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1527

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1528

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1529

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1530

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1531

C₈H₆

Calicene

¹A₁

C_2v

1532

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1533

S₄N₄

Tetrasulfur tetranitride

1534

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1535

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1536

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1537

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1538

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1539

CF₂ClCF₂Cl

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

¹A_g

C_2h

1540

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1541

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1542

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1543

C₆H₄Cl₂

1,4-dichlorobenzene

1544

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1545

C₉H₈

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

¹A₁

D_2d

1546

C₉H₂₀

Nonane

¹A₁

C_2v

1547

C(CN)₄

tetracyanomethane

¹A₁

T_d

1548

CH₃COC₆H₅

acetophenone

¹A

C₁

1549

C₃Cl₃N₃

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

¹A₁^'

D_3h

1550

C₃F₆

hexafluoropropene

1551

C₈H₁₈O

1-Octanol

1552

C₁₀H₈

Azulene

¹A₁

C_2v

1553

C₁₀H₈

naphthalene

¹A_g

D_2h

1554

C₁₀H₁₀

bullvalene

1555

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1556

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1557

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1558

C₁₂H₈

biphenylene

¹A_g

D_2h

1559

S₂F₁₀

disulphur decafluoride

1560

C₆H₅COC₆H₅

benzophenone

¹A

C₂

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	Na⁺	Sodium atom cation	na+
5	K	Potassium atom	k
6	K^-	Potassium atom anion	k-
7	K⁺	Potassium atom cation	k+
8	Cu	Copper atom	cu
9	Cu^-	Copper atom anion	cu-
10	Cu⁺	Copper atom cation	cu+
11	KH	Potassium hydride	kh
12	KH⁺	Potassium hydrogen cation	kh+
13	CuH	Copper monohydride	cuh
14	Be^-	Beryllium atom anion	be-
15	Ca^-	Calcium atom anion	ca-
16	Ca⁺	Calcium atom cation	ca+
17	Zn	Zinc atom	zn
18	Zn^-	Zinc atom anion	zn-
19	Zn⁺	Zinc atom cation	zn+
20	ZnH	Zinc monohydride	znh
21	CaH₂	Calcium Hydride	cah2
22	ZnH₂	Zinc hydride	znh2
23	B^-	Boron atom anion	b-
24	AlH₄^-	Aluminum tetrahydride anion	alh4-
25	C^-	Carbon atom anion	c-
26	Ti	Titanium atom	ti
27	Ti^-	Titanium atom anion	ti-
28	Ti⁺	Titanium atom cation	ti+
29	Sn	Tin atom	sn
30	Sn⁺	Tin cation	sn+
31	SnH₄	Stannane	snh4
32	Sb	Antimony atom	sb
33	SbH	Antimony monohydride	sbh
34	SbH₃	Stibine	sbh3
35	Cr	Chromium atom	cr
36	Te	Tellurium atom	te
37	Te⁺	Tellurium atom cation	te+
38	CrH	Chromium hydride	crh
39	TeH	Telluryl radical	teh
40	H₂Te	Hydrogen Telluride	h2te
41	Mn	Manganese atom	mn
42	I	Iodine atom	iodine
43	I^-	Iodine atom anion	iodine-
44	I⁺	Iodine atom cation	iodine+
45	HI	Hydrogen iodide	hi
46	HI⁺	Hydrogen iodide cation	hi+
47	H₂F⁺	dihydrogen fluoride cation	h2f+
48	H₂I⁺	Iodonium	h2i+
49	Fe	Iron atom	fe
50	Xe	Xenon atom	xe
51	XeH⁺	Xenon, protonated	xeh+
52	Co	Cobalt atom	cobalt
53	Ni	Nickel atom	ni
54	LiK	Lithium Potassium	lik
55	NaK	Sodium Potassium	nak
56	NaK⁺	Sodium Potassium diatomic cation	nak+
57	K₂	Potassium diatomic	k2
58	Cu₂	Copper diatomic	cu2
59	Al₂	Aluminum diatomic	al2
60	ZnCH₂	Zinc methylene	znch2
61	CCH₂	vinylidene	vinylidene
62	CuCH₃	monomethyl copper	cuch3
63	ZnCH₃	Zinc monomethyl	znch3
64	CH₂SiH₂	silaethylene	ch2sih2
65	C₂H₅⁺	Ethyl cation	c2h5+
66	CH₃SiH₃	methyl silane	ch3sih3
67	CP	Carbon monophosphide	cp
68	SiN	Silicon nitride	sin
69	TiN	Titanium mononitride	tin
70	SbN	Antimony nitride	sbn
71	HNB	hydrogen nitrogen boron	hnb
72	HNC	hydrogen isocyanide	hnc
73	HCP	Phosphaethyne	hcp
74	NNH	Dinitrogen monohydride	nnh
75	HPO	Hydrogen phosphorus oxide	hpo
76	P₂H₄	Diphosphine	p2h4
77	CH₃PH₂	Methyl phosphine	ch3ph2
78	LiO^-	lithium oxide anion	lio-
79	NaO^-	sodium oxide anion	nao-
80	KO	Potassium monoxide	ko
81	KO⁺	Potassium monoxide cation	ko+
82	CuO	Copper Monoxide	cuo
83	BeS	beryllium sulfide	bes
84	MgO	magnesium oxide	mgo
85	MgS	magnesium sulfide	mgs
86	ZnO	zinc monoxide	zno
87	AlO	Aluminum monoxide	alo
88	BS	boron sulfide	bs
89	AlS	Aluminum sulfide	als
90	TeO	Tellurium monoxide	teo
91	Te₂	Tellurium diatomic	te2
92	NaOH	sodium hydroxide	naoh
93	KOH	Potassium hydroxide	koh
94	MgOH	magnesium hydroxide	mgoh
95	CaOH	Calcium monohydroxide	caoh
96	CH₃O	Methoxy radical	ch3o
97	CH₃S	thiomethoxy	ch3s
98	CH₃SeH	Methane selenol	ch3seh
99	H₂ONH₃	Water Ammonia Dimer	h2onh3
100	KF	Potassium Fluoride	kf
101	KCl	Potassium Chloride	kcl
102	CuF	Copper monofluoride	cuf
103	CuCl	Copper monochloride	cucl
104	NaBr	Sodium Bromide	nabr
105	KBr	Potassium Bromide	kbr
106	LiI	Lithium Iodide	lii
107	NaI	Sodium Iodide	nai
108	KI	Potassium Iodide	ki
109	BeF	Beryllium monofluoride	bef
110	BeCl	beryllium monochloride	becl
111	MgF	Magnesium monofluoride	mgf
112	CaF	Calcium monofluoride	caf
113	MgCl	magnesium monochloride	mgcl
114	CaCl	calcium monochloride	cacl
115	ZnF^-	Zinc monofluoride anion	znf-
116	ZnF⁺	Zinc monofluoride cation	znf+
117	ZnCl	Zinc monochloride	zncl
118	BCl	boron monochloride	bcl
119	AlI	Aluminum monoiodide	ali
120	CCl	carbon monochloride	ccl
121	NF	nitrogen fluoride	nf
122	PF	phosphorus monofluoride	pf
123	PCl	phosphorus chloride	pcl
124	SbF	Antimony monofluoride	sbf
125	SbCl	Antimony monochloride	sbcl
126	IO	Iodine monoxide	io
127	IF	Iodine monofluoride	if
128	ICl	Iodine monochloride	icl
129	IBr	Iodine monobromide	ibr
130	I₂	Iodine diatomic	i2
131	I₂⁺	Iodine diatomic cation	i2+
132	DOCl	Hypochlorous acid-d	docl
133	HOI	Hypoiodous acid	hoi
134	FHF	Hydrogen difluoride	fhf
135	H₂F₂	Hydrogen fluoride dimer	h2f2
136	CH₃I	methyl iodide	ch3i
137	SiH₃I	Silyl Iodide	sih3i
138	C₃H₃	Propargyl radical	propargyl
139	Zn(CH₃)₂	dimethyl zinc	dmz
140	SiH₂(CH₃)₂	dimethylsilane	dms
141	KCN	Potassium cyanide	kcn
142	CuCN	Copper cyanide	cucn
143	N₃^-	azide anion	n3-
144	HCNN	diazomethyl radical	hcnn
145	CH₂N₂	diazirine	ch2n2
146	CH₂NN	diazomethane	ch2nn
147	CH₃NC	methyl isocyanide	ch3nc
148	NHCHNH₂	aminomethanimine	cn2h4
149	C₂H₅N	Aziridine	c2h5n
150	CH₂CHNH₂	aminoethene	aminoethene
151	CH₂NCH₃	N-methylmethanimine	nmm
152	NH₂BHNH₂	diaminoborane	nh2bhnh2
153	CH₃NHCH₃	Dimethylamine	ch3nhch3
154	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
155	CNO^-	fulminate	cno-
156	NCO^-	cyanate	nco-
157	SCN	thiocyanato radical	scn
158	SCN^-	thiocyanide anion	scn-
159	BO₂	Boron dioxide	bo2
160	SiO₂	silicon dioxide	sio2
161	SCTe	Carbon sulfide Telluride	scte
162	PO₂	Phosphorus dioxide	po2
163	PO₂^-	Phosphorus dioxide anion	po2-
164	TeO₂	Tellurium Dioxide	teo2
165	CS₂H⁺	Carbon disulfide, protonated	cs2h+
166	HNCO	Isocyanic acid	hnco
167	HOCN	cyanic acid	hocn
168	HCO₂^-	formate anion	hco2-
169	HNNO	nitrosoazane	hnno
170	HNO₂	Nitrous acid	hno2
171	HCCOH	ethynol	hccoh
172	CH₂O₂	Dioxirane	diox
173	CH₃CO^-	Acetyl anion	ch3co-
174	CH₃OO	methylperoxy radical	ch3oo
175	CH₂CHOH	ethenol	ch2choh
176	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
177	CH₃OOH	Methyl peroxide	ch3ooh
178	H₂OH₂CO	water formaldehyde dimer	h2oh2co
179	CH₃CH₂OH	Ethanol	etoh
180	CH₃OCH₃	Dimethyl ether	meome
181	CH₃OHH₂O	methanol water dimer	ch3ohh2o
182	H₂OCH₃OH	water methanol dimer	h2och3oh
183	ZnF₂	Zinc difluoride	znf2
184	FCN	Cyanogen fluoride	fcn
185	ClCN	chlorocyanogen	clcn
186	ICN	Cyanogen iodide	icn
187	MgCl₂	Magnesium dichloride	mgcl2
188	ZnCl₂	Zinc dichloride	zncl2
189	CaF₂	Calcium difluoride	caf2
190	INO	Nitrosyl iodide	ino
191	CCl₂	dichloromethylene	ccl2
192	SiCl₂	Dichlorosilylene	sicl2
193	FOO	Dioxygen monofluoride radical	foo
194	ClOO	chloroperoxy radical	cloo
195	ClS₂	Sulfur chloride	cls2
196	NF₂	Difluoroamino radical	nf2
197	F₂O	Difluorine monoxide	f2o
198	Cl₂O	Dichlorine monoxide	cl2o
199	I₃^-	triiodide	i3-
200	HFCO	formyl fluoride	hfco
201	BHF₂	Difluoroborane	bhf2
202	BHCl₂	Borane, dichloro-	bhcl2
203	CH₂FCl	fluorochloromethane	ch2fcl
204	CH₂FI	fluoroiodomethane	ch2fi
205	CH₂ClI	chloroiodomethane	ch2cli
206	CH₂BrI	bromoiodomethane	ch2bri
207	CH₂I₂	Diiodomethane	ch2i2
208	CH₂CHF⁺	fluoroethene cation	ch2chf+
209	C₂H₃Cl	Ethene, chloro-	ch2chcl
210	C₂H₃Br	vinyl bromide	c2h3br
211	C₂H₃I	Vinyl iodide	c2h3i
212	C₂H₅F	fluoroethane	c2h5f
213	CH₃CH₂Cl	Ethyl chloride	c2h5cl
214	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
215	C₂H₅I	Ethyl iodide	c2h5i
216	XeF₂	Xenon difluoride	xef2
217	C₄⁺	Carbon tetramer cation	c4+
218	C₂H₃CCH	1-Buten-3-yne	c2h3cch
219	H₂CCCCH₂	Butatriene	h2cccch2
220	C₄H₆	Cyclobutene	c822355
221	C₄H₆	Methylenecyclopropane	c6142730
222	CH₂CCHCH₃	1,2-Butadiene	butad12
223	CH₃CCCH₃	2-Butyne	c503173
224	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
225	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
226	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
227	B(CH₃)₃	trimethylborane	bme3
228	Al(CH₃)₃	trimethyl aluminum	tma
229	C(CH₃)₃	Tert-butyl radical	tbutyl
230	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
231	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
232	CH₃CH(CH₃)CH₃	Isobutane	isobutane
233	SiH(CH₃)₃	trimethylsilane	trimsi
234	P₄	Phosphorus tetramer	p4
235	HCCCN	Cyanoacetylene	hcccn
236	C₃H₃N	acrylonitrile	ch2chcn
237	C₃H₇N	Cyclopropylamine	cpram
238	C₃H₇N	Azetidine	azet
239	C₄H₈	cyclobutane	cbutane
240	C₂H₈N₂	Ethylenediamine	ethdiam
241	CH₃NHNHCH₃	dimethyl hydrazine	dmh
242	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
243	N(CH₃)₃	Trimethylamine	trimeam
244	Li₂O₂	dilithium dioxide	li2o2
245	K₂O₂	dipotassium dioxide	k2o2
246	B₂O₂	Diboron dioxide	b2o2
247	CO₃^--	carbonate	co3--
248	NO₃	Nitrogen trioxide	no3
249	TeO₃	Tellurium trioxide	teo3
250	HSO₃	Hydroxysulfonyl radical	hso3
251	C₂H₂CO	cyclopropenone	c2h2co
252	HCCCHO	2-propynal	hcccho
253	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
254	H₂CS₃	thiocarbonic acid	h2cs3
255	CH₃COO^-	acetate anion	ch3coo-
256	CH₃ONO	Methyl nitrite	ch3ono
257	H₃BO₃	Boric acid	h3bo3
258	C₃H₄O	2-Propyn-1-ol	c107197
259	C₃H₄O	allenol	c9000071
260	C₃H₄O	Cyclopropanone	cpone
261	C₃H₄O	Methylketene	c6004440
262	NH₂CONH₂⁺	Urea cation	urea+
263	NH₂CSNH₂	Thiourea	thiourea
264	C₂H₄O₂	1,3-dioxetane	c2h4o2
265	CH₃COOH	Acetic acid	ch3cooh
266	CH₃OCHO	methyl formate	ch3ocho
267	CHOCH₂OH	hydroxy acetaldehyde	haa
268	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
269	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
270	HCOOHH₂O	Formic acid water dimer	hcoohh2o
271	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
272	CH₃CONH₂	Acetamide	acetamide
273	C₃H₆O	Propylene oxide	prox
274	CH₃COCH₃	Acetone	acetone
275	C₃H₆S	Thietane	thietane
276	C₃H₆S	Thiirane, methyl-	methiirane
277	C₂H₆O₂	1,2-Ethanediol	ethdiol
278	CH₃OOCH₃	dimethylperoxide	dmp
279	CH₃SOCH₃	Dimethyl sulfoxide	dmso
280	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
281	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
282	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
283	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
284	C₃H₇SH	1-Propanethiol	prsh
285	CH₃CHSHCH₃	2-Propanethiol	isoprsh
286	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
287	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
288	Na₂F₂	Sodium Fluoride Dimer	na2f2
289	Na₂Cl₂	Disodium dichloride	na2cl2
290	C₂F₂	difluoroacetylene	c2f2
291	C₂Cl₂	dichloroacetylene	c2cl2
292	ClNO₂	Nitryl chloride	clno2
293	N₂F₂	(Z)-Difluorodiazene	n2f2_z
294	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
295	CCl₂O	Phosgene	cl2co
296	AlF₂Cl	Aluminum chloride difluoride	alclf2
297	AlFCl₂	Aluminum dichloride fluoride	alcl2f
298	AlCl₃	Aluminum trichloride	alcl3
299	AlBr₃	Aluminum Bromide	albr3
300	ClO₃	Chlorine trioxide	clo3
301	ClO₃^-	chlorate anion	clo3-
302	BrO₃^-	Bromate anion	bro3-
303	CF₃	Trifluoromethyl radical	cf3
304	CCl₃	Trichloromethyl radical	ccl3
305	SiCl₃	trichlorosilyl radical	sicl3
306	SiCl₃⁺	trichlorosilyl cation	sicl3+
307	FSSF	Difluorodisulfane	fssf
308	S₂F₂	Thio-thionyl fluoride	s2f2
309	SeOCl₂	selenium oxychloride	seocl2
310	NF₃⁺	Nitrogen trifluoride cation	nf3+
311	PF₃	Phosphorus trifluoride	pf3
312	PCl₃	Phosphorus trichloride	pcl3
313	SbF₃	Antimony Trifluoride	sbf3
314	SbCl₃	Antimony Trichloride	sbcl3
315	AsBr₃	Arsenic tribromide	asbr3
316	NI₃	Nitrogen triiodide	ni3
317	PI₃	Phosphorus triiodide	pi3
318	ClSSCl	Disulfur dichloride	s2cl2
319	BrF₃	Bromine trifluoride	brf3
320	IF₃	iodone trifluoride	if3
321	CHF₂Cl	difluorochloromethane	chf2cl
322	CHFCl₂	fluorodichloromethane	chfcl2
323	CHCl₃	Chloroform	chcl3
324	SiHCl₃	Trichlorosilane	sihcl3
325	CHF₂I	difluoroiodomethane	chf2i
326	CHFClI	fluorochloroiodomethane	chfcli
327	CHCl₂I	dichloroiodomethane	chcl2i
328	CHBr₃	bromoform	chbr3
329	CHI₃	Iodoform	chi3
330	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
331	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
332	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
333	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
334	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
335	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
336	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
337	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
338	CH₃COF	Acetyl fluoride	ch3cof
339	CH₃COCl	Acetyl Chloride	ch3cocl
340	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
341	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
342	CH₂CFCH₃	2-fluoropropene	2fpro
343	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
344	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
345	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
346	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
347	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
348	C₅H₆	1,3-Cyclopentadiene	c542927
349	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
350	C₅H₆	3-Penten-1-yne, (E)-	c2004695
351	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
352	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
353	C₅H₆	Cyclopropylacetylene	c6746947
354	C₅H₇	1,3-pentadienyl radical	pdyl
355	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
356	C₅H₈	1,2-Pentadiene	c591957
357	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
358	C₅H₈	1,3-Pentadiene, (E)-	c2004708
359	C₅H₈	1,4-Pentadiene	c591935
360	C₅H₈	1-pentyne	a1pentyne
361	C₅H₈	2,3-Pentadiene	c591968
362	C₅H₈	Cyclobutane, methylene-	c1120565
363	C₅H₈	Cyclopentene	c142290
364	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
365	C₅H₁₀	1-Butene, 2-methyl-	c563462
366	C₅H₁₀	2-Butene, 2-methyl-	c513359
367	C₅H₁₀	2-Pentene, (E)-	c646048
368	C₅H₁₀	2-Pentene, (Z)-	c627203
369	C₅H₁₀	Cyclopentane	c287923
370	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
371	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
372	C₅H₁₂	Butane, 2-methyl-	buta2
373	C₅H₁₂	Pentane	pentane
374	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
375	Si(CH₃)₄	tetramethylsilane	tms
376	N₂O₃	Dinitrogen trioxide	n2o3
377	C₃H₂N₂	Malononitrile	c3h2n2
378	C₂H₃N₃	1H-1,2,4-Triazole	c288880
379	C₃H₄N₂	1H-Pyrazole	1hpyraz
380	C₄H₅N	(E)-2-Butenenitrile	c627269
381	C₄H₅N	(Z)-2-Butenenitrile	c1190767
382	C₄H₅N	2H-pyrrole	pyrrole2
383	C₄H₅N	3H-pyrrole	pyrrole3
384	C₄H₅N	Cyclopropanecarbonitrile	c5500210
385	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
386	C₃H₆N₂	3-Aminopropionitrile	c151188
387	C₅H₈	Bicyclo[2.1.0]pentane	c185944
388	C₅H₈	Spiropentane	c157404
389	C₄H₉N	Cyclobutylamine	cbam
390	C₄H₉N	Pyrrolidine	pyrrolidine
391	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
392	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
393	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
394	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
395	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
396	CaCO₃	Calcium Carbonate	caco3
397	PO₄^---	phosphate	po4---
398	SO₄^--	sulfate	so4--
399	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
400	CHOCOOH	oxo acetic acid	oaa
401	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
402	CH₃NO₃	Methyl nitrate	ch3no3
403	C₄H₄O	Furan	furan
404	C₄H₄O⁺	Furan cation	furan+
405	C₄H₄S	Thiophene	furans
406	C₃H₄O₂	β–Propiolactone	beta
407	C₃H₄O₂	2-Propenoic acid	propenoic2
408	C₃H₄O₂	propanedial	propanedial
409	C₃H₄O₂	propenalol	propenalol
410	C₂H₄O₃	trioxolane124	triox
411	CH₂CHCONH₂	Acrylamide	c79061
412	CH₅N₃S	Hydrazinecarbothioamide	c79196
413	H₂NCH₂COOH	Glycine	glycine
414	C₄H₆O	cis-2-butenal	butenal2c
415	C₄H₆O	Cyclobutanone	cbutone
416	C₄H₆O	Furan, 2,3-dihydro-	furan23h
417	C₄H₆O	Furan, 2,5-dihydro-	furan25h
418	CHOCHCHCH₃	2-Butenal	butenal2
419	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
420	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
421	C₂H₆N₂O	Urea, methyl-	c598505
422	C₃H₆O₂	1,3-Dioxolane	dioxolane
423	CH₃COOCH₃	methyl acetate	aame
424	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
425	C₃H₇NO	dimethylformamide	dmf
426	C₃H₇NO	Propanamide	propanam
427	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
428	C₄H₈O	Cyclobutanol	c2919235
429	C₄H₈O	Furan, tetrahydro-	thf
430	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
431	CH₃COCH₂CH₃	2-Butanone	buta2one
432	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
433	CHOCH₂CH₂CH₃	Butanal	butanal
434	C₃H₈O₂	1,3-Propanediol	c504632
435	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
436	C₃H₈O₂	Methane, dimethoxy-	c109875
437	C₃H₈O₂	Propylene glycol	c57556
438	C₃H₈S₂	1,3-Propanedithiol	c109808
439	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
440	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
441	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
442	C₄H₁₀O	Ethoxy ethane	etoet
443	C₄H₁₀O	Propane, 2-methoxy-	c598538
444	C₄H₁₀O⁺	1-Butanol cation	butanol1+
445	C₂H₅SC₂H₅	Diethyl sulfide	etset
446	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
447	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
448	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
449	FNO₃	Fluorine nitrate	fno3
450	TiCl₄	Titanium tetrachloride	ticl4
451	ClO₄^-	perchlorate anion	clo4-
452	BF₄^-	tetrafluoroboron anion	bf4-
453	ClFO₃	Perchloryl fluoride	clfo3
454	SO₂Cl₂	Sulfuryl chloride	so2cl2
455	F₃NO	Nitrogen trifluoride oxide	f3no
456	F₃PO	Phosphoryl fluoride	pf3o
457	Cl₃PO	Phosphoryl chloride	pcl3o
458	CF₄	Carbon tetrafluoride	cf4
459	SiF₄	Silicon tetrafluoride	sif4
460	CFCl₃	Trichloromonofluoromethane	cfcl3
461	CCl₄	Carbon tetrachloride	ccl4
462	CCl₄⁺	Carbon tetrachloride cation	ccl4+
463	SiCl₄	Silane, tetrachloro-	sicl4
464	CF₃I	trifluoroiodomethane	cf3i
465	CCl₃I	trichloroiodomethane	ccl3i
466	CFClBrI	fluorochlorobromoiodomethane	cfclbri
467	CF₂I₂	difluorodiiodomethane	cf2i2
468	CCl₂I₂	dichlorodiiodomethane	ccl2i2
469	CBr₃I	tribromoiododmethane	cbr3i
470	CI₄	tetraiodomethane	ci4
471	SiI₄	silicon tetraiodide	sii4
472	C₂HF₃	Trifluoroethylene	c2hf3
473	CHClCCl₂	Trichloroethylene	chclccl2
474	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
475	HSO₃F	Fluorosulfonic acid	hso3f
476	CHClCCHCl	1,3-dichloroallene	chclcchcl
477	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
478	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
479	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
480	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
481	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
482	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
483	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
484	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
485	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
486	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
487	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
488	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
489	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
490	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
491	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
492	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
493	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
494	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
495	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
496	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
497	C₄H₉F	1-fluorobutane	butaf1
498	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
499	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
500	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

CrH

Chromium hydride

crh

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

Al₂

Aluminum diatomic

al2

ZnCH₂

Zinc methylene

znch2

CCH₂

vinylidene

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

CH₂SiH₂

silaethylene

ch2sih2

C₂H₅⁺

Ethyl cation

c2h5+

CH₃SiH₃

methyl silane

ch3sih3

Carbon monophosphide

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HNB

hydrogen nitrogen boron

hnb

HNC

hydrogen isocyanide

hnc

HCP

Phosphaethyne

hcp

NNH

Dinitrogen monohydride

nnh

HPO

Hydrogen phosphorus oxide

hpo

P₂H₄

Diphosphine

p2h4

CH₃PH₂

Methyl phosphine

ch3ph2

LiO^-

lithium oxide anion

lio-

NaO^-

sodium oxide anion

nao-

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

CuO

Copper Monoxide

cuo

BeS

beryllium sulfide

bes

MgO

magnesium oxide

mgo

MgS

magnesium sulfide

mgs

ZnO

zinc monoxide

zno

AlO

Aluminum monoxide

alo

boron sulfide

AlS

Aluminum sulfide

als

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

NaOH

sodium hydroxide

naoh

KOH

Potassium hydroxide

koh

MgOH

magnesium hydroxide

mgoh

CaOH

Calcium monohydroxide

caoh

CH₃O

Methoxy radical

ch3o

CH₃S

thiomethoxy

ch3s

CH₃SeH

Methane selenol

ch3seh

H₂ONH₃

Water Ammonia Dimer

h2onh3

100

Potassium Fluoride

101

KCl

Potassium Chloride

kcl

102

CuF

Copper monofluoride

cuf

103

CuCl

Copper monochloride

cucl

104

NaBr

Sodium Bromide

nabr

105

KBr

Potassium Bromide

kbr

106

LiI

Lithium Iodide

lii

107

NaI

Sodium Iodide

nai

108

Potassium Iodide

109

BeF

Beryllium monofluoride

bef

110

BeCl

beryllium monochloride

becl

111

MgF

Magnesium monofluoride

mgf

112

CaF

Calcium monofluoride

caf

113

MgCl

magnesium monochloride

mgcl

114

CaCl

calcium monochloride

cacl

115

ZnF^-

Zinc monofluoride anion

znf-

116

ZnF⁺

Zinc monofluoride cation

znf+

117

ZnCl

Zinc monochloride

zncl

118

BCl

boron monochloride

bcl

119

AlI

Aluminum monoiodide

ali

120

CCl

carbon monochloride

ccl

121

nitrogen fluoride

122

phosphorus monofluoride

123

PCl

phosphorus chloride

pcl

124

SbF

Antimony monofluoride

sbf

125

SbCl

Antimony monochloride

sbcl

126

Iodine monoxide

127

Iodine monofluoride

128

ICl

Iodine monochloride

icl

129

IBr

Iodine monobromide

ibr

130

I₂

Iodine diatomic

131

I₂⁺

Iodine diatomic cation

i2+

132

DOCl

Hypochlorous acid-d

docl

133

HOI

Hypoiodous acid

hoi

134

FHF

Hydrogen difluoride

fhf

135

H₂F₂

Hydrogen fluoride dimer

h2f2

136

CH₃I

methyl iodide

ch3i

137

SiH₃I

Silyl Iodide

sih3i

138

C₃H₃

Propargyl radical

propargyl

139

Zn(CH₃)₂

dimethyl zinc

dmz

140

SiH₂(CH₃)₂

dimethylsilane

dms

141

KCN

Potassium cyanide

kcn

142

CuCN

Copper cyanide

cucn

143

N₃^-

azide anion

n3-

144

HCNN

diazomethyl radical

hcnn

145

CH₂N₂

diazirine

ch2n2

146

CH₂NN

diazomethane

ch2nn

147

CH₃NC

methyl isocyanide

ch3nc

148

NHCHNH₂

aminomethanimine

cn2h4

149

C₂H₅N

Aziridine

c2h5n

150

CH₂CHNH₂

aminoethene

151

CH₂NCH₃

N-methylmethanimine

nmm

152

NH₂BHNH₂

diaminoborane

nh2bhnh2

153

CH₃NHCH₃

Dimethylamine

ch3nhch3

154

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

155

CNO^-

fulminate

cno-

156

NCO^-

cyanate

nco-

157

SCN

thiocyanato radical

scn

158

SCN^-

thiocyanide anion

scn-

159

BO₂

Boron dioxide

bo2

160

SiO₂

silicon dioxide

sio2

161

SCTe

Carbon sulfide Telluride

scte

162

PO₂

Phosphorus dioxide

po2

163

PO₂^-

Phosphorus dioxide anion

po2-

164

TeO₂

Tellurium Dioxide

teo2

165

CS₂H⁺

Carbon disulfide, protonated

cs2h+

166

HNCO

Isocyanic acid

hnco

167

HOCN

cyanic acid

hocn

168

HCO₂^-

formate anion

hco2-

169

HNNO

nitrosoazane

hnno

170

HNO₂

Nitrous acid

hno2

171

HCCOH

ethynol

hccoh

172

CH₂O₂

Dioxirane

diox

173

CH₃CO^-

Acetyl anion

ch3co-

174

CH₃OO

methylperoxy radical

ch3oo

175

CH₂CHOH

ethenol

ch2choh

176

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

177

CH₃OOH

Methyl peroxide

ch3ooh

178

H₂OH₂CO

water formaldehyde dimer

h2oh2co

179

CH₃CH₂OH

Ethanol

etoh

180

CH₃OCH₃

Dimethyl ether

meome

181

CH₃OHH₂O

methanol water dimer

ch3ohh2o

182

H₂OCH₃OH

water methanol dimer

h2och3oh

183

ZnF₂

Zinc difluoride

znf2

184

FCN

Cyanogen fluoride

fcn

185

ClCN

chlorocyanogen

clcn

186

ICN

Cyanogen iodide

icn

187

MgCl₂

Magnesium dichloride

mgcl2

188

ZnCl₂

Zinc dichloride

zncl2

189

CaF₂

Calcium difluoride

caf2

190

INO

Nitrosyl iodide

ino

191

CCl₂

dichloromethylene

ccl2

192

SiCl₂

Dichlorosilylene

sicl2

193

FOO

Dioxygen monofluoride radical

foo

194

ClOO

chloroperoxy radical

cloo

195

ClS₂

Sulfur chloride

cls2

196

NF₂

Difluoroamino radical

nf2

197

F₂O

Difluorine monoxide

f2o

198

Cl₂O

Dichlorine monoxide

cl2o

199

I₃^-

triiodide

i3-

200

HFCO

formyl fluoride

hfco

201

BHF₂

Difluoroborane

bhf2

202

BHCl₂

Borane, dichloro-

bhcl2

203

CH₂FCl

fluorochloromethane

ch2fcl

204

CH₂FI

fluoroiodomethane

ch2fi

205

CH₂ClI

chloroiodomethane

ch2cli

206

CH₂BrI

bromoiodomethane

ch2bri

207

CH₂I₂

Diiodomethane

ch2i2

208

CH₂CHF⁺

fluoroethene cation

ch2chf+

209

C₂H₃Cl

Ethene, chloro-

ch2chcl

210

C₂H₃Br

vinyl bromide

c2h3br

211

C₂H₃I

Vinyl iodide

c2h3i

212

C₂H₅F

fluoroethane

c2h5f

213

CH₃CH₂Cl

Ethyl chloride

c2h5cl

214

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

215

C₂H₅I

Ethyl iodide

c2h5i

216

XeF₂

Xenon difluoride

xef2

217

C₄⁺

Carbon tetramer cation

c4+

218

C₂H₃CCH

1-Buten-3-yne

c2h3cch

219

H₂CCCCH₂

Butatriene

h2cccch2

220

C₄H₆

Cyclobutene

c822355

221

C₄H₆

Methylenecyclopropane

c6142730

222

CH₂CCHCH₃

1,2-Butadiene

butad12

223

CH₃CCCH₃

2-Butyne

c503173

224

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

225

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

226

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

227

B(CH₃)₃

trimethylborane

bme3

228

Al(CH₃)₃

trimethyl aluminum

tma

229

C(CH₃)₃

Tert-butyl radical

tbutyl

230

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

231

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

232

CH₃CH(CH₃)CH₃

Isobutane

isobutane

233

SiH(CH₃)₃

trimethylsilane

trimsi

234

P₄

Phosphorus tetramer

235

HCCCN

Cyanoacetylene

hcccn

236

C₃H₃N

acrylonitrile

ch2chcn

237

C₃H₇N

Cyclopropylamine

cpram

238

C₃H₇N

Azetidine

azet

239

C₄H₈

cyclobutane

cbutane

240

C₂H₈N₂

Ethylenediamine

ethdiam

241

CH₃NHNHCH₃

dimethyl hydrazine

dmh

242

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

243

N(CH₃)₃

Trimethylamine

trimeam

244

Li₂O₂

dilithium dioxide

li2o2

245

K₂O₂

dipotassium dioxide

k2o2

246

B₂O₂

Diboron dioxide

b2o2

247

CO₃^--

carbonate

co3--

248

NO₃

Nitrogen trioxide

no3

249

TeO₃

Tellurium trioxide

teo3

250

HSO₃

Hydroxysulfonyl radical

hso3

251

C₂H₂CO

cyclopropenone

c2h2co

252

HCCCHO

2-propynal

hcccho

253

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

254

H₂CS₃

thiocarbonic acid

h2cs3

255

CH₃COO^-

acetate anion

ch3coo-

256

CH₃ONO

Methyl nitrite

ch3ono

257

H₃BO₃

Boric acid

h3bo3

258

C₃H₄O

2-Propyn-1-ol

c107197

259

C₃H₄O

allenol

c9000071

260

C₃H₄O

Cyclopropanone

cpone

261

C₃H₄O

Methylketene

c6004440

262

NH₂CONH₂⁺

Urea cation

urea+

263

NH₂CSNH₂

Thiourea

thiourea

264

C₂H₄O₂

1,3-dioxetane

c2h4o2

265

CH₃COOH

Acetic acid

ch3cooh

266

CH₃OCHO

methyl formate

ch3ocho

267

CHOCH₂OH

hydroxy acetaldehyde

haa

268

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

269

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

270

HCOOHH₂O

Formic acid water dimer

hcoohh2o

271

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

272

CH₃CONH₂

Acetamide

acetamide

273

C₃H₆O

Propylene oxide

prox

274

CH₃COCH₃

Acetone

acetone

275

C₃H₆S

Thietane

thietane

276

C₃H₆S

Thiirane, methyl-

methiirane

277

C₂H₆O₂

1,2-Ethanediol

ethdiol

278

CH₃OOCH₃

dimethylperoxide

dmp

279

CH₃SOCH₃

Dimethyl sulfoxide

dmso

280

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

281

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

282

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

283

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

284

C₃H₇SH

1-Propanethiol

prsh

285

CH₃CHSHCH₃

2-Propanethiol

isoprsh

286

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

287

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

288

Na₂F₂

Sodium Fluoride Dimer

na2f2

289

Na₂Cl₂

Disodium dichloride

na2cl2

290

C₂F₂

difluoroacetylene

c2f2

291

C₂Cl₂

dichloroacetylene

c2cl2

292

ClNO₂

Nitryl chloride

clno2

293

N₂F₂

(Z)-Difluorodiazene

n2f2_z

294

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

295

CCl₂O

Phosgene

cl2co

296

AlF₂Cl

Aluminum chloride difluoride

alclf2

297

AlFCl₂

Aluminum dichloride fluoride

alcl2f

298

AlCl₃

Aluminum trichloride

alcl3

299

AlBr₃

Aluminum Bromide

albr3

300

ClO₃

Chlorine trioxide

clo3

301

ClO₃^-

chlorate anion

clo3-

302

BrO₃^-

Bromate anion

bro3-

303

CF₃

Trifluoromethyl radical

cf3

304

CCl₃

Trichloromethyl radical

ccl3

305

SiCl₃

trichlorosilyl radical

sicl3

306

SiCl₃⁺

trichlorosilyl cation

sicl3+

307

FSSF

Difluorodisulfane

fssf

308

S₂F₂

Thio-thionyl fluoride

s2f2

309

SeOCl₂

selenium oxychloride

seocl2

310

NF₃⁺

Nitrogen trifluoride cation

nf3+

311

PF₃

Phosphorus trifluoride

pf3

312

PCl₃

Phosphorus trichloride

pcl3

313

SbF₃

Antimony Trifluoride

sbf3

314

SbCl₃

Antimony Trichloride

sbcl3

315

AsBr₃

Arsenic tribromide

asbr3

316

NI₃

Nitrogen triiodide

ni3

317

PI₃

Phosphorus triiodide

pi3

318

ClSSCl

Disulfur dichloride

s2cl2

319

BrF₃

Bromine trifluoride

brf3

320

IF₃

iodone trifluoride

if3

321

CHF₂Cl

difluorochloromethane

chf2cl

322

CHFCl₂

fluorodichloromethane

chfcl2

323

CHCl₃

Chloroform

chcl3

324

SiHCl₃

Trichlorosilane

sihcl3

325

CHF₂I

difluoroiodomethane

chf2i

326

CHFClI

fluorochloroiodomethane

chfcli

327

CHCl₂I

dichloroiodomethane

chcl2i

328

CHBr₃

bromoform

chbr3

329

CHI₃

Iodoform

chi3

330

C₂H₂F₂

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

c2h2f2e

331

C₂H₂F₂

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

c2h2f2z

332

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

333

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

334

CHClCHCl

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

chclchcle

335

CHClCHCl

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

chclchclz

336

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

337

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

338

CH₃COF

Acetyl fluoride

ch3cof

339

CH₃COCl

Acetyl Chloride

ch3cocl

340

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

341

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

342

CH₂CFCH₃

2-fluoropropene

2fpro

343

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

344

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

345

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

346

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

347

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

348

C₅H₆

1,3-Cyclopentadiene

c542927

349

C₅H₆

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

c78808

350

C₅H₆

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

c2004695

351

C₅H₆

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

c1574409

352

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

353

C₅H₆

Cyclopropylacetylene

c6746947

354

C₅H₇

1,3-pentadienyl radical

pdyl

355

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

356

C₅H₈

1,2-Pentadiene

c591957

357

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

358

C₅H₈

1,3-Pentadiene, (E)-

c2004708

359

C₅H₈

1,4-Pentadiene

c591935

360

C₅H₈

1-pentyne

a1pentyne

361

C₅H₈

2,3-Pentadiene

c591968

362

C₅H₈

Cyclobutane, methylene-

c1120565

363

C₅H₈

Cyclopentene

c142290

364

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

365

C₅H₁₀

1-Butene, 2-methyl-

c563462

366

C₅H₁₀

2-Butene, 2-methyl-

c513359

367

C₅H₁₀

2-Pentene, (E)-

c646048

368

C₅H₁₀

2-Pentene, (Z)-

c627203

369

C₅H₁₀

Cyclopentane

c287923

370

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

371

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

372

C₅H₁₂

Butane, 2-methyl-

buta2

373

C₅H₁₂

Pentane

pentane

374

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

375

Si(CH₃)₄

tetramethylsilane

tms

376

N₂O₃

Dinitrogen trioxide

n2o3

377

C₃H₂N₂

Malononitrile

c3h2n2

378

C₂H₃N₃

1H-1,2,4-Triazole

c288880

379

C₃H₄N₂

1H-Pyrazole

1hpyraz

380

C₄H₅N

(E)-2-Butenenitrile

c627269

381

C₄H₅N

(Z)-2-Butenenitrile

c1190767

382

C₄H₅N

2H-pyrrole

pyrrole2

383

C₄H₅N

3H-pyrrole

pyrrole3

384

C₄H₅N

Cyclopropanecarbonitrile

c5500210

385

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

386

C₃H₆N₂

3-Aminopropionitrile

c151188

387

C₅H₈

Bicyclo[2.1.0]pentane

c185944

388

C₅H₈

Spiropentane

c157404

389

C₄H₉N

Cyclobutylamine

cbam

390

C₄H₉N

Pyrrolidine

pyrrolidine

391

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

392

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

393

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

394

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

395

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

396

CaCO₃

Calcium Carbonate

caco3

397

PO₄^---

phosphate

po4---

398

SO₄^--

sulfate

so4--

399

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

400

CHOCOOH

oxo acetic acid

oaa

401

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

402

CH₃NO₃

Methyl nitrate

ch3no3

403

C₄H₄O

Furan

furan

404

C₄H₄O⁺

Furan cation

furan+

405

C₄H₄S

Thiophene

furans

406

C₃H₄O₂

β–Propiolactone

beta

407

C₃H₄O₂

2-Propenoic acid

propenoic2

408

C₃H₄O₂

propanedial

409

C₃H₄O₂

propenalol

410

C₂H₄O₃

trioxolane124

triox

411

CH₂CHCONH₂

Acrylamide

c79061

412

CH₅N₃S

Hydrazinecarbothioamide

c79196

413

H₂NCH₂COOH

Glycine

glycine

414

C₄H₆O

cis-2-butenal

butenal2c

415

C₄H₆O

Cyclobutanone

cbutone

416

C₄H₆O

Furan, 2,3-dihydro-

furan23h

417

C₄H₆O

Furan, 2,5-dihydro-

furan25h

418

CHOCHCHCH₃

2-Butenal

butenal2

419

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

420

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

421

C₂H₆N₂O

Urea, methyl-

c598505

422

C₃H₆O₂

1,3-Dioxolane

dioxolane

423

CH₃COOCH₃

methyl acetate

aame

424

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

425

C₃H₇NO

dimethylformamide

dmf

426

C₃H₇NO

Propanamide

propanam

427

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

428

C₄H₈O

Cyclobutanol

c2919235

429

C₄H₈O

Furan, tetrahydro-

thf

430

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

431

CH₃COCH₂CH₃

2-Butanone

buta2one

432

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

433

CHOCH₂CH₂CH₃

Butanal

butanal

434

C₃H₈O₂

1,3-Propanediol

c504632

435

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

436

C₃H₈O₂

Methane, dimethoxy-

c109875

437

C₃H₈O₂

Propylene glycol

c57556

438

C₃H₈S₂

1,3-Propanedithiol

c109808

439

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

440

C₄H₁₀O

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

butanol2

441

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

442

C₄H₁₀O

Ethoxy ethane

etoet

443

C₄H₁₀O

Propane, 2-methoxy-

c598538

444

C₄H₁₀O⁺

1-Butanol cation

butanol1+

445

C₂H₅SC₂H₅

Diethyl sulfide

etset

446

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

447

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

448

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

449

FNO₃

Fluorine nitrate

fno3

450

TiCl₄

Titanium tetrachloride

ticl4

451

ClO₄^-

perchlorate anion

clo4-

452

BF₄^-

tetrafluoroboron anion

bf4-

453

ClFO₃

Perchloryl fluoride

clfo3

454

SO₂Cl₂

Sulfuryl chloride

so2cl2

455

F₃NO

Nitrogen trifluoride oxide

f3no

456

F₃PO

Phosphoryl fluoride

pf3o

457

Cl₃PO

Phosphoryl chloride

pcl3o

458

CF₄

Carbon tetrafluoride

cf4

459

SiF₄

Silicon tetrafluoride

sif4

460

CFCl₃

Trichloromonofluoromethane

cfcl3

461

CCl₄

Carbon tetrachloride

ccl4

462

CCl₄⁺

Carbon tetrachloride cation

ccl4+

463

SiCl₄

Silane, tetrachloro-

sicl4

464

CF₃I

trifluoroiodomethane

cf3i

465

CCl₃I

trichloroiodomethane

ccl3i

466

CFClBrI

fluorochlorobromoiodomethane

cfclbri

467

CF₂I₂

difluorodiiodomethane

cf2i2

468

CCl₂I₂

dichlorodiiodomethane

ccl2i2

469

CBr₃I

tribromoiododmethane

cbr3i

470

CI₄

tetraiodomethane

ci4

471

SiI₄

silicon tetraiodide

sii4

472

C₂HF₃

Trifluoroethylene

c2hf3

473

CHClCCl₂

Trichloroethylene

chclccl2

474

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

475

HSO₃F

Fluorosulfonic acid

hso3f

476

CHClCCHCl

1,3-dichloroallene

chclcchcl

477

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

478

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

479

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

480

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

481

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

482

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

483

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

484

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

485

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

486

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

487

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

488

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

489

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

490

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

491

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

492

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

493

CH₃CClCHCH₃

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

bute2cl2e

494

CH₃CClCHCH₃

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

bute2cl2z

495

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

496

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

497

C₄H₉F

1-fluorobutane

butaf1

498

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

499

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

500

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

501

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

502

XeF₄

Xenon tetrafluoride

xef4

503

C₆H₄

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

c6h4e

504

C₆H₄

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

c6h4z

505

C₆H₄

Benzyne

benzyne

506

C₆H₅

phenyl

507

C₆H₆

2,4-Hexadiyne

hexadiyne

508

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

509

C₆H₆

Benzene

benzene

510

C₆H₆⁺

Benzene cation

c6h6+

511

C₆H₈

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

c821078

512

C₆H₈

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

hexatri135

513

C₆H₈

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

hetr234c

514

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

515

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

516

C₆H₈

3-Methylenecyclopentene

c930267

517

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

518

C₆H₈

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

c30830207

519

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

520

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

521

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

522

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

523

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

524

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

525

C₆H₁₀

1-Hexyne

hexyne1

526

C₆H₁₀

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

hexdi24ee

527

C₆H₁₀

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

hexdi24ez

528

C₆H₁₀

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

hexdi24zz

529

C₆H₁₀

2-Hexyne

c764352

530

C₆H₁₀

cyclohexene

531

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

532

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

533

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

534

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

535

C₆H₁₂

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

dmcb12t

536

C₆H₁₂

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

dmcb13t

537

C₆H₁₂

(E)-2-Hexene

e2hexene

538

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

539

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

540

C₆H₁₂

(Z)-hex-2-ene

z2hexene

541

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

542

C₆H₁₂

3-methylenepentane

c760214

543

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

544

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

545

C₆H₁₂

Cyclohexane

cyclohexane

546

C₆H₁₂

Cyclopentane, methyl-

c96377

547

C₆H₁₂

Ethylcyclobutane

c4806615

548

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

549

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

550

C₆H₁₄

Hexane

hexane

551

C₆H₁₄

Pentane, 2-methyl-

penta2

552

C₆H₁₄

Pentane, 3-methyl-

penta3

553

C₄N₂

2-Butynedinitrile

c4n2

554

C₂H₂N₄

sym-tetrazine

ttz

555

C₃H₃N₃

1,3,5-Triazine

triazine135

556

CH₃N₅

5-Aminotetrazole

c4418615

557

C₄H₄N₂

1,3-Diazine

diazine13

558

C₄H₄N₂

Pyrazine

pyrazine

559

C₄H₄N₂

Pyridazine

pyridazine

560

C₄H₄N₂

Succinonitrile

c110612

561

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

562

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

563

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

564

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

565

C₅H₅N

E-2,4-pentadienenitrile

bdcn

566

C₅H₅N

Pyridine

pyridine

567

B₃N₃H₆

borazine

568

C₆H₆

Fulvene

fulvene

569

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

570

C₅H₇N

(E)-2-Pentenenitrile

c26294984

571

C₅H₇N

(E)-3-Pentenenitrile

c16529661

572

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

573

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

574

C₅H₇N

Cyclobutanecarbonitrile

c4426113

575

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

576

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

577

C₅H₉N

Pentanenitrile

c110598

578

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

579

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

580

C₅H₁₁N

Cyclopentanamine

cypentam

581

C₅H₁₁N

Piperidine

piper

582

C₄H₁₂N₂

1,2-Butanediamine

c4426486

583

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

584

Li₂CO₃

Lithium Carbonate

li2co3

585

C₂H₃NO₃

Oxamic acid

oxamic

586

C₄H₄O₂

2(5H)-Furanone

furanone

587

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

588

C₂H₄N₂O₂

Oxalamide

oxalamide

589

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

590

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

591

C₂H₄O₄

Formic acid dimer

fadimer

592

C₄H₅NO

3-Methylisoxazole

isox3m

593

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

594

C₄H₅NS

4-Methylthiazole

c693958

595

C₅H₆O

2-methylfuran

furan2m

596

C₅H₆S

Thiophene, 2-methyl-

c554143

597

C₅H₆S

Thiophene, 3-methyl-

c616444

598

C₄H₆O₂

2,3-Butanedione

c431038

599

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

600

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

601

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

602

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

603

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

604

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

605

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

606

C₄H₆OS

Vinyl sulfoxide

c1115157

607

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

608

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

609

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

610

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

611

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

612

C₄H₇NO

2-Pyrrolidinone

c616455

613

C₄H₇NO

Ethoxyacetonitrile

etoaccn

614

C₄H₇NO

Methacrylamide

c79390

615

C₄H₇NO

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

c1120645

616

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

617

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

618

CH₃CH(NH₂)COOH

Alanine

alanine

619

CH₃NHCH₂COOH

Sarcosine

sarcosine

620

NH₂CH₂CH₂COOH

β–alanine

betaalanine

621

NH₂COOC₂H₅

Urethane

urethane

622

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

623

C₅H₈O

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

c1487156

624

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

625

NH₂CONHC₂H₅

Urea, ethyl-

c625525

626

C₄H₈O₂

1,3-Dioxane

dioxan13

627

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

628

C₄H₈O₂

1,4-Dioxane

dioxan14

629

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

630

C₄H₈OS

s-Ethyl thioacetate

c625605

631

C₃H₈O₃

1,2,3-Propanetriol

glycerin

632

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

633

C₄H₉NO

Butanamide

c541355

634

C₄H₉NO

Propanamide, 2-methyl-

c563837

635

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

636

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

637

C₅H₁₀O

2-Pentanone

mpk

638

C₅H₁₀O

Cyclopentanol

c96413

639

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

640

C₅H₁₀O

Pentanal

pal

641

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

642

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

643

C₅H₁₀S

Cyclopentanethiol

c1679078

644

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

645

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

646

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

647

C₄H₁₀O₂

1,3-Butanediol

budiol13

648

C₄H₁₀O₂

1,4-Butanediol

budiol14

649

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

650

C₄H₁₀OS

Diethyl sulfoxide

c70291

651

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

652

C₄H₁₁NO

Diethylhydroxylamine

c3710847

653

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

654

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

655

C₅H₁₂O

1-Pentanol

pentanol1

656

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

657

C₅H₁₂O

2-Pentanol

peol2

658

C₅H₁₂O

3-Pentanol

pentan3ol

659

C₅H₁₂O

Butane, 1-methoxy-

meobu

660

C₅H₁₂O

Propane, 1-ethoxy-

proet

661

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

662

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

663

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

664

C₅H₁₂S

1-Pentanethiol

c110667

665

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

666

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

667

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

668

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

669

C₅H₁₂S

Ethyl propyl sulfide

c4110503

670

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

671

C₅H₁₂S

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

c6163640

672

CF₃CN

Acetonitrile, trifluoro-

cf3cn

673

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

674

B₂F₄

Diboron tetrafluoride

b2f4

675

C₂F₄

Tetrafluoroethylene

c2f4

676

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

677

C₂FCl₃

fluorotrichloroethene

c2fcl3

678

C₂Cl₄

Tetrachloroethylene

c2cl4

679

PF₅

Phosphorus pentafluoride

pf5

680

PCl₅

Phosphorus pentachloride

pcl5

681

SbCl₅

Antimony pentachloride

sbcl5

682

BrF₅

bromine pentafluoride

brf5

683

ClF₅

chlorinepentafluoride

clf5

684

IF₅

pentafluoroiodine

if5

685

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

686

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

687

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

688

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

689

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

690

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

691

C₄H₈Cl₂

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

c2211678

692

C₄H₈Cl₂

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

c4028562

693

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

694

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

695

C₆H₅CH₂

benzyl radical

benzyl

696

C₆H₅CH₃

toluene

697

C₇H₈

cycloheptatriene

cht

698

C₇H₈

Norbornadiene

norbor

699

C₇H₈

Quadricyclane

qucy

700

C₇H₁₂

Norbornane

nor

701

C₇H₁₆

2-methylhexane

2mhex

702

C₇H₁₆

3-methylhexane

hex3m

703

C₇H₁₆

heptane

704

C₆H₇N

2-Methylpyridine

705

C₆H₅NH₂

aniline

706

C₆H₁₃N

2-Methylpiperidine

pip2m

707

C₆H₁₃N

cyclohexanamine

cham

708

C₆H₁₅N

triethylamine

tea

709

N₂O₅

Dinitrogen pentoxide

n2o5

710

C₄H₂O₃

Maleic Anhydride

malan

711

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

712

C₅H₄O₂

furfural

713

C₆H₅O

phenoxy radical

phenoxy

714

C₅H₅NO

2(1H)-Pyridinone

c72762006

715

C₅H₅NO

2(3H)-Pyridinone

c9000048

716

C₅H₅NO

2(5H)-Pyridinone

c9000037

717

C₅H₅NO

2-Pyridinol

c109104

718

C₅H₅NO

3(2H)-Pyridinone

c9000004

719

C₅H₅NO

3(4H)-Pyridinone

c9000026

720

C₅H₅NO

3(6H)-Pyridinone

c9000015

721

C₅H₅NO

3-Pyridinol

c109002

722

C₅H₅NO

4(1H)-Pryidinone

c9000060

723

C₅H₅NO

4(3H)-Pryidinone

c9000059

724

C₅H₅NO

4-Pyridinol

c626642

725

C₆H₅OH

phenol

726

C₆H₆O

2,4-Cyclohexadienone

c24599573

727

C₆H₅SH

Benzenethiol

phsh

728

HO₂CCHNH₂CH₂OH

Serine

serine

729

C₄H₈O₂S

Sulfolane

sulfolane

730

CH(C₂H₃)₃

trivinyl methane

tvm

731

C₆H₁₀O

cyclohexanone

chexo

732

C₆H₁₂O

hexanal

c6h12o

733

C₃H₇OC₃H₇

di-n-propyl ether

propr

734

CF₃COCl

trifluoroacetyl chloride

cf3cocl

735

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

736

CF₃CHCl₂

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

cf3chcl2

737

CHCl₂CClF₂

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

chcl2cclf2

738

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

739

C₆H₅F

Fluorobenzene

bzf

740

C₆H₅Cl

chlorobenzene

bzcl

741

C₆H₅Br

bromobenzene

bzbr

742

C₆H₅CCH

phenylacetylene

phac

743

C₈H₆

benzocyclobutadiene

bcbd

744

C₈H₆

Pentalene

pentalene

745

C₆H₅CHCH₂

Styrene

styrene

746

C₈H₈

cubane

747

C₈H₈

cyclooctatetraene

cot

748

C₆H₅CH₂CH₃

Ethylbenzene

etbz

749

CH₃C₆H₄CH₃

meta-xylene

mxylene

750

CH₃C₆H₄CH₃

paraxylene

pxylene

751

C₈H₁₆

cyclooctane

cyclooct

752

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

753

C₈H₁₈

Octane

c8h18

754

C₆H₅CN

phenyl cyanide

phcn

755

C₆H₁₂N₂

Triethylenediamine

ted

756

C₄O₄^--

squarate dianion

c4o4--

757

S₈

Octasulfur

758

C₆H₄O₂

parabenzoquinone

pbq

759

C₄H₄N₂O₂

Uracil

uracil

760

C₆H₅OCH₃

Anisole

anisole

761

C₅H₉NO₂

Proline

proline

762

C₆H₁₂O₂

Methyl pivalate

c598981

763

C₆H₁₂O₂

Hexanoic acid

hexa

764

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

765

CF₂ClCFCl₂

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

cf2clcfcl2

766

CF₃CCl₃

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

cf3ccl3

767

C₂F₆

hexafluoroethane

c2f6

768

IF₇

Iodine heptafluoride

if7

769

C₆H₄F₂

metadifluorobenzene

mdfb

770

C₆H₄F₂

orthodifluorobenzene

odfb

771

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

772

C₉H₈

Indene

indene

773

C₉H₁₂

n-propyl benzene

prbz

774

C₅H₄N₄

purine

775

C₈H₇N

Indole

indole

776

C₃H₃N₃O₃

cyanuric acid

cyanuric

777

C₆H₅NO₂

Nitrobenzene

c6h5no2

778

C₆H₅COOH

benzoic acid

benzo

779

C₆H₃F₃

Benzene trifluoride 123

bzf3a

780

C₁₀H₁₆

adamantane

781

C₁₀H₂₂

Decane

decane

782

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

783

C₃F₈

perfluoropropane

c3f8

784

Fe(CO)₅

Iron pentacarbonyl

ipc

785

Fe(C₅H₅)₂

ferrocene

fecp2

786

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

787

C₁₂H₈

Acenaphthylene

acenaph

788

C₁₂H₁₀

biphenyl

789

C₁₂H₁₀

Heptalene

heptalene

790

C₆H₁₂O₆

Inositol

inositol

791

C₆F₆

hexafluorobenzene

c6f6

792

C₁₃H₁₀

Fluorene

fluorene

793

C₁₄H₁₀

Anthracene

anth

794

C₁₄H₁₀

Phenanthrene

phenanthrene

795

C₁₄H₁₄

Bibenzyl

bibenzyl

796

C₁₂H₁₀N₂

azobenzene

797

C₁₆H₁₀

Pyrene

pyrene

798

C₁₈H₁₂

Tetracene

tetracene

799

C₁₉H₁₆

Triphenylmethane

tpm

800

C₂₄H₁₂

Coronene

coronene

801

C₆₀

Buckminsterfullerene

c60

	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