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 B1B95 /6-311G**

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	HD	Deuterium hydride	¹Σ_g	D_∞h
9	He	Helium atom	¹S	K_h
10	He	Helium atom
11	He^-	Helium atom anion	²S	K_h
12	He⁺	Helium atom cation	²S	K_h
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
15	Li	Lithium atom	²S	K_h
16	Li^-	Lithium atom anion	¹S	K_h
17	Li⁺	Lithium atom cation	¹S	K_h
18	Na^-	Sodium atom anion	¹S	K_h
19	K	Potassium atom	²S	K_h
20	K^-	Potassium atom anion	¹S	K_h
21	K⁺	Potassium atom cation	¹S	K_h
22	Cu^-	Copper atom anion	¹S	K_h
23	Cu⁺	Copper atom cation	¹S	K_h
24	LiH	Lithium Hydride	¹Σ	C_∞v
25	LiH^-	lithium hydride anion	²Σ	C_∞v
26	LiH⁺	lithium hydride cation	²Σ	C_∞v
27	NaH	sodium hydride	¹Σ	C_∞v
28	NaH^-	sodium hydride anion	²Σ	C_∞v
29	KH	Potassium hydride	¹Σ	C_∞v
30	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
31	CuH	Copper monohydride	¹Σ	C_∞v
32	Be	Beryllium atom	¹S	K_h
33	Be^-	Beryllium atom anion	²P	K_h
34	Be⁺	Beryllium atom cation	²S	K_h
35	Mg	Magnesium atom	¹S	K_h
36	Mg^-	Magnesium atom anion	²P	K_h
37	Ca	Calcium atom	¹S	K_h
38	Ca^-	Calcium atom anion	²D	K_h
39	Ca⁺	Calcium atom cation	²S	K_h
40	Zn	Zinc atom	¹S	K_h
41	BeH	beryllium monohydride	²Σ	C_∞v
42	BeH^-	berylium monohydride anion	¹Σ	C_∞v
43	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
44	MgH	magnesium monohydride	²Σ	C_∞v
45	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
46	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
47	CaH	Calcium monohydride	²Σ	C_∞v
48	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
49	TiH	Titanium monohydride	⁴Φ	C_∞v
50	ZnH	Zinc monohydride	²Σ	C_∞v
51	ZnH⁺	Zinc, protonated
52	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
53	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
54	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
55	BeH₂⁺	Beryllium dihydride cation
56	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
57	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
58	CaH₂	Calcium Hydride	¹A₁	C_2v
59	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
60	B	Boron atom	²P	K_h
61	B	Boron atom	⁴P	K_h
62	B^-	Boron atom anion	³P	K_h
63	B⁺	Boron atom cation	¹S	K_h
64	Al	Aluminum atom	²P	K_h
65	Al^-	Aluminum atom anion	³P	K_h
66	Al⁺	Aluminum atom cation	¹S	K_h
67	Sc	Scandium atom	²D	K_h
68	Sc⁺	Scandium cation	³D	K_h
69	Ga	Gallium atom	²P
70	Ga^-	Gallium atom anion	³P	O_h
71	Ga⁺	Gallium atom cation	¹S
72	BH	Boron monohydride	¹Σ	C_∞v
73	BH	Boron monohydride	³Π	C_∞v
74	BH^-	boron monohydride anion	²Π	C_∞v
75	BH^-	boron monohydride anion	⁴Σ	C_∞v
76	BH⁺	boron monohydride cation	²Σ	C_∞v
77	AlH	aluminum monohydride	¹Σ	C_∞v
78	AlH^-	aluminum monohydride anion	²Π	C_∞v
79	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
80	ScH	Scandium monohydride	¹Σ	C_∞v
81	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
82	GaH	Gallium monohydride	¹Σ	C_∞v
83	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
84	BH₂	boron dihydride	²A₁	C_2v
85	BH₂^-	boron dihydride anion	³B₁	C_2v
86	BH₂^-	boron dihydride anion	¹A₁	C_2v
87	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
88	AlH₂	aluminum dihydride	²A₁	C_2v
89	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
90	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
91	BH₃	boron trihydride	¹A₁^'	D_3h
92	BH₃^-	boron trihydride anion	²A₂^"	D_3h
93	BH₃⁺	boron trihydride cation	²E^'	D_3h
94	BH₃⁺	boron trihydride cation	²B₂	C_2v
95	BH₃⁺	boron trihydride cation		C_2v
96	AlH₃	aluminum trihydride	¹A₁^'	D_3h
97	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
98	AlH₃^-	aluminum trihydride anion		C_3v
99	AlH₃⁺	aluminum trihydride cation	²E	D_3h
100	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
101	ScH₃	Scandium trihydride	¹A₁^'	D_3h
102	ScH₃	Scandium trihydride	¹A₁	C_3v
103	GaH₃	Gallium trihydride	¹A₁^'	D_3h
104	BH₄	borohydride	²B₂	C_2v
105	BH₄^-	borohydride anion	¹A₁	T_d
106	C	Carbon atom	³P₀	K_h
107	C	Carbon atom	³P₁	K_h
108	C^-	Carbon atom anion	⁴S	K_h
109	C^-	Carbon atom anion	²D	K_h
110	C⁺	Carbon atom cation	²P	K_h
111	Si	Silicon atom	³P	K_h
112	Si	Silicon atom	¹S	K_h
113	Si^-	Silicon atom anion	⁴S	K_h
114	Si⁺	Silicon atom cation	²P	K_h
115	Ti	Titanium atom	³F	K_h
116	Ge	Germanium atom	³P	K_h
117	Ge^-	Germanium anion	⁴S	K_h
118	Ge⁺	Germanium cation	²P	K_h
119	CH	Methylidyne	²Π_1/2	C_∞v
120	CH	Methylidyne	⁴Σ^-	C_∞v
121	CH^-	methylidyne anion	³Σ	C_∞v
122	CH⁺	Methylidyne cation	¹Σ	C_∞v
123	SiH	Silylidyne	²Π	C_∞v
124	SiH^-	silicon monohydride anion	³Σ	C_∞v
125	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
126	GeH	germylidene	²Π	C_∞v
127	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
128	CH₂	Methylene	³B₁	C_2v
129	CH₂	Methylene	³Σ_G	D_∞h
130	CH₂	Methylene	¹A₁	C_2v
131	CH₂^-	methylene anion	²B₁	C_2v
132	CH₂⁺	methylene cation	²A₁	C_2v
133	CH₂⁺	methylene cation	²Π	D_∞h
134	SiH₂	silicon dihydride	¹A₁	C_2v
135	SiH₂	silicon dihydride	³B₁	C_2v
136	SiH₂^-	silicon dihydride anion	²B₁	C_2v
137	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
138	GeH₂	germylene	¹A₁	C_2v
139	GeH₂^-	germylene anion	²B₁	C_2v
140	CH₃	Methyl radical	²A₁	D_3h
141	CH₃^-	methyl anion	¹A₁	C_3v
142	CH₃⁺	methyl cation	¹A₁^'	D_3h
143	SiH₃	Silyl radical	²A₁	C_3v
144	SiH₃^-	Silyl anion	¹A₁	C_3v
145	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
146	GeH₃	Germyl radical	²A₁	C_3v
147	GeH₃⁺	germyl cation	¹A₁^'	D_3h
148	CD₄	methane-d4	¹A₁	T_d
149	CH₂D₂	methane-d2	¹A₁	C_2v
150	CH₃D	methane-d	¹A₁	C_3v
151	CH₄	Methane	¹A₁	T_d
152	CH₄^-	Methane anion	²A₁	T_d
153	CH₄^-	Methane anion	²A₁	C_3v
154	CH₄⁺	Methane cation	²B₁	C_2v
155	CH₄⁺	Methane cation	²T₂	T_d
156	CH₄⁺	Methane cation	²B₂	D_2d
157	CHD₃	methane-d3	¹A₁	C_3v
158	SiH₂D₂	silane-d2
159	SiH₄	Silane	¹A₁	T_d
160	GeH₄	Germane	¹A₁	T_d
161	SiH₅⁺	Silane, protonated
162	N	Nitrogen atom	⁴S	K_h
163	N^-	Nitrogen atom anion	³S	K_h
164	N⁺	Nitrogen atom cation	³P	K_h
165	P	Phosphorus atom	⁴S	K_h
166	P^-	Phosphorus atom anion	³P	K_h
167	P⁺	Phosphorus atom cation	³P	K_h
168	V	Vanadium atom	⁴F	K_h
169	V⁺	Vanadium atom cation	⁵D	K_h
170	As	Arsenic atomic	⁴S	K_h
171	As^-	Arsenic anion	³P	K_h
172	As⁺	Arsenic cation	³P	K_h
173	NH	Imidogen	³Σ^-	C_∞v
174	NH	Imidogen	¹Σ⁺	C_∞v
175	NH^-	Imidogen anion	²Π	C_∞v
176	NH⁺	imidogen cation	²Π	C_∞v
177	PH	phosphorus monohydride	³Σ^-	C_∞v
178	PH	phosphorus monohydride	¹Δ	C_∞v
179	PH^-	phosphorus monohydride anion	²Π	C_∞v
180	PH⁺	phosphorus monohydride cation	²Π	C_∞v
181	AsH	Arsenic monohydride	³Σ	C_∞v
182	AsH	Arsenic monohydride	¹Σ	C_∞v
183	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
184	ND₂	Amidogen-d2	²B₁	C_2v
185	NH₂	Amino radical	²B₁	C_2v
186	NH₂^-	amino anion	¹A₁	C_2v
187	NH₂⁺	Amino cation	³B₁	C_2v
188	NH₂⁺	Amino cation	¹A₁	C_2v
189	PH₂	Phosphino radical	²B₁	C_2v
190	PH₂^-	Phosphino anion	¹A₁	C_2v
191	PH₂⁺	Phosphino cation	¹A₁	C_2v
192	AsH₂	Arsenic dihydride	²A₁	C_2v
193	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
194	ND₃	Ammonia-d3	¹A₁	C_3v
195	NH₃	Ammonia	¹A₁	C_3v
196	NH₃^-	Ammonia anion	²A₁	C_3v
197	NH₃⁺	ammonia cation	²A₂^"	D_3h
198	PH₃	Phosphine	¹A₁	C_3v
199	PH₃⁺	Phosphine cation	²A₁	C_3v
200	AsH₃	Arsine	¹A₁	C_3v
201	AsH₃⁺	Arsine cation	²A₁	C_3v
202	AsH₄⁺	Arsonium
203	NH₄	Ammonium radical
204	NH₄⁺	ammonium cation	¹A₁	T_d
205	PH₄	Phosphoranyl radical
206	PH₄⁺	phosphonium cation
207	O	Oxygen atom	³S	K_h
208	O^-	Oxygen atom anion	²P	K_h
209	O⁺	Oxygen atom cation	⁴S	K_h
210	S	Sulfur atom	³P	K_h
211	S	Sulfur atom
212	S^-	Sulfur atom anion	²P	K_h
213	S⁺	Sulfur atom cation	⁴S	K_h
214	Se	Selenium atom	³P	K_h
215	Se^-	Selenium atom anion	²P	K_h
216	Se⁺	Selenium atom cation	⁴S	K_h
217	DO	Hydroxyl-d	²Π	C_∞v
218	OH	Hydroxyl radical	²Π	C_∞v
219	OH^-	hydroxide anion	¹Σ	C_∞v
220	OH⁺	hydoxyl cation	³Σ	C_∞v
221	OH⁺	hydoxyl cation	¹Σ	C_∞v
222	DS	Mercapto-d	²Π	C_∞v
223	HS	Mercapto radical	²Π	C_∞v
224	HS^-	mercapto anion	¹Σ	C_∞v
225	HS⁺	sulfur monohydride cation	³Σ	C_∞v
226	CrH	Chromium hydride	⁶Σ	C_∞v
227	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
228	HSe	Selenium monohydride	²Π	C_∞v
229	HSe^-	selenium monohydride anion	¹Σ	C_∞v
230	HSe⁺	selenium monohydride cation	³Σ	C_∞v
231	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
232	D₂O	Deuterium oxide	¹A₁	C_2v
233	H₂O	Water	¹A₁	C_2v
234	H₂O^-	water anion	²A₁	C_2v
235	H₂O^-	water anion	²A^'	C_s
236	H₂O⁺	water cation	²B₁	C_2v
237	HDO	Water-d1	¹A₁	C_2v
238	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
239	H₂S	Hydrogen sulfide	¹A₁	C_2v
240	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
241	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
242	H₂Se	Hydrogen selenide	¹A₁	C_2v
243	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
244	H₃O⁺	hydronium cation	¹A₁	C_3v
245	H₃S⁺	Sulfonium cation	¹A₁	C_3v
246	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
247	F	Fluorine atom	²P	K_h
248	F^-	Fluorine atom anion	¹S	K_h
249	F⁺	Fluorine atom cation	³S	K_h
250	F⁺	Fluorine atom cation	¹D	K_h
251	Cl	Chlorine atom	²P	K_h
252	Cl^-	Chlorine atom anion	¹S	K_h
253	Cl⁺	Chlorine atom cation	³P	K_h
254	Cl⁺	Chlorine atom cation	¹D	K_h
255	Br	Bromine atom	²P	K_h
256	Br^-	Bromine atom anion	¹S	K_h
257	Br⁺	Bromine atom cation	³P	K_h
258	DF	Hydrofluoric acid-d	¹Σ	C_∞v
259	HF	Hydrogen fluoride	¹Σ	C_∞v
260	HF^-	hydrogen fluoride anion	²Σ	C_∞v
261	HF⁺	hydrogen fluoride cation	²Π	C_∞v
262	DCl	Hydrochloric acid-d	¹Σ	C_∞v
263	HCl	Hydrogen chloride	¹Σ	C_∞v
264	HCl^-	hydrogen chloride anion	²Σ	C_∞v
265	HCl⁺	hydrogen chloride cation	²Π	C_∞v
266	HBr	hydrogen bromide	¹Σ	C_∞v
267	HBr^-	hydrogen bromide anion	²Σ	C_∞v
268	HBr⁺	hydrogen bromide cation	²Π	C_∞v
269	HI	Hydrogen iodide	¹Σ	C_∞v
270	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
271	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
272	Ne	Neon atom	¹S	K_h
273	Ne	Neon atom
274	Ne^-	Neon atom anion	²S	K_h
275	Ne⁺	Neon atom cation	²P	K_h
276	Ar	Argon atom	¹S	K_h
277	Ar^-	Argon atom anion	²S	K_h
278	Ar⁺	Argon atom cation	²P	K_h
279	Kr	Krypton atom	¹S	K_h
280	Kr⁺	Krypton cation	²P	K_h
281	HeLi⁺	Helium Lithium cation
282	NeH	neon hydrogen	²Σ	C_∞v
283	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
284	ArH⁺	Argon hydride cation	¹Σ	C_∞v
285	KrH⁺	Protonated Krypton	¹Σ	C_∞v
286	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
287	Li₂	Lithium diatomic	¹Σ_g	D_∞v
288	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
289	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
290	NaLi	lithium sodium	¹Σ	C_∞v
291	NaLi^-	lithium sodium anion	²Σ	C_∞v
292	LiK	Lithium Potassium	¹Σ	C_∞v
293	Na₂	Sodium diatomic	¹Σ_g	D_∞h
294	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
295	NaK	Sodium Potassium	¹Σ	C_∞v
296	NaK⁺	Sodium Potassium diatomic cation		1
297	K₂	Potassium diatomic	¹Σ_g	D_∞h
298	LiBe	Lithium Beryllium	²Σ	C_∞v
299	LiMg	Lithium magnesium	²Σ	C_∞v
300	NaBe	Sodium Beryllium	²Σ	C_∞v
301	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
302	Be₂	Beryllium diatomic	³Π_g	D_∞h
303	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
304	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
305	BeMg	Beryllium Magnesium	¹Σ	C_∞v
306	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
307	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
308	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
309	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
310	LiB	Lithium boride	³Π	C_∞v
311	LiAl	Lithium Aluminum
312	NaAl	Sodium aluminum	¹Σ	C_∞v
313	BeB	Beryllium monoboride	²Π	C_∞v
314	B₂	Boron diatomic	³Σ_g	D_∞h
315	B₂	Boron diatomic	¹Σ_g	D_∞h
316	B₂	Boron diatomic	⁵Σ_u	D_∞h
317	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
318	B₂⁺	Boron diatomic cation	²Π	D_∞h
319	BAl	Boron Aluminum	³Σ	C_∞v
320	Al₂	Aluminum diatomic	³Σ_g	D_∞h
321	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
322	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
323	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
324	BGa	Boron Gallium	³Σ	C_∞v
325	AlGa	Aluminum Gallium	³Σ	C_∞v
326	AlGa	Aluminum Gallium	¹Σ	C_∞v
327	Ga₂	Gallium diatomic	³P_iu
328	HBBH	Diborane(2)	³Σ_G	D_∞h
329	LiBH₄	Lithium borohydride	¹A₁	C_3v
330	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
331	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
332	B₂H₆	Diborane	¹A_g	D_2h
333	B₂H₆⁺	Diborane cation
334	Al₂H₆	dialane	¹A_G	D_2h
335	Ga₂H₆	digallane	¹A_G	D_2h
336	LiC	Lithium Carbide	⁴Σ	C_∞v
337	BeC	Beryllium Carbide	³Σ^-	C_∞v
338	BeC	Beryllium Carbide
339	CaC	Calcium monocarbide
340	BC	boron monocarbide	⁴Σ^-	C_∞v
341	BC	boron monocarbide	²Π	C_∞v
342	BC^-	boron monocarbide anion	³Π_u	C_∞v
343	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
344	BC⁺	boron monocarbide cation	³Σ	C_∞v
345	BC⁺	boron monocarbide cation	¹Σ	C_∞v
346	AlC	Aluminum carbide	⁴Σ	C_∞v
347	BSi	Boron silicide	⁴Σ	C_∞v
348	BSi	Boron silicide	²Σ	C_∞v
349	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
350	C₂	Carbon diatomic	³Π_u	D_∞h
351	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
352	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
353	C₂⁺	carbon diatomic cation	²Π	D_∞h
354	SiC	silicon monocarbide	³Σ	C_∞v
355	SiC	silicon monocarbide	¹Σ	C_∞v
356	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
357	SiC⁺	silicon monocarbide cation	²Π	C_∞v
358	Si₂	Silicon diatomic	³Σ_g	D_∞h
359	Si₂	Silicon diatomic	¹Σ_g	D_∞h
360	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
361	Si₂⁺	silcon diatomic cation	²Π	D_∞h
362	GeC	Germanium monocarbide	¹Σ	C_∞v
363	GeC	Germanium monocarbide
364	SiGe	Silicon Germanium
365	Ge₂	Germanium diatomic	³Σ_g	D_∞h
366	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
367	C₂H	Ethynyl radical	²Σ	C_∞v
368	C₂H^-	Ethynyl anion	¹Σ	C_∞v
369	C₂H⁺	Ethynyl cation	³Π	C_∞v
370	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
371	ZnCH₂	Zinc methylene	³B₁	C_2v
372	ZnCH₂	Zinc methylene	¹A₁	C_2v
373	ZnCH₂	Zinc methylene	¹A^'	C_s
374	C₂H₂	Acetylene	¹Σ_g	D_∞h
375	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
376	C₂H₂⁺	acetylene cation
377	CCH₂	vinylidene	¹A₁	C_2v
378	CCH₂	vinylidene	³B₂	C_2v
379	H₂CC^-	vinylidene anion
380	HCCH^-	acetylene anion
381	HCCH^-	acetylene anion
382	Si₂H₂	disilyne
383	Si₂H₂	disilyne
384	Si₂H₂	disilyne
385	Si₂H₂	disilyne
386	CH₃Li	methyl lithium	¹A₁	C_3v
387	ZnCH₃	Zinc monomethyl	²A₁	C_3v
388	CH₂BH	methyleneborane	¹A₁	C_2v
389	C₂H₃	vinyl	²A^'	C_s
390	C₂H₃^-	vinyl anion	¹A^'	C_s
391	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
392	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
393	C₂H₄	Ethylene	¹A_g	D_2h
394	C₂H₄^-	Ethylene anion	²B_2g	D_2h
395	C₂H₄^-	Ethylene anion	²A_g	C_2h
396	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
397	C₂H₄⁺	Ethylene cation	²B₃	D₂
398	CH₃CH	methylmethylene	³A^"	C_s
399	CH₂SiH₂	silaethylene	¹A₁	C_2v
400	Si₂H₄	Disilene
401	Si₂H₄	Disilene
402	Si₂H₄	Disilene
403	CH₃BH₂	methylborane	¹A^'	C_s
404	C₂H₅	Ethyl radical	²A^'	C_s
405	C₂H₅^-	Ethyl anion	¹A^'	C_s
406	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
407	C₂H₆	Ethane	¹A_1g	D_3d
408	C₂H₆	Ethane	¹A₁^'	D_3h
409	C₂H₆⁺	ethane cation	²B_g	C_2h
410	C₂H₆⁺	ethane cation	²A_g	C_i
411	CH₃SiH₃	methyl silane	¹A₁	C₃
412	Si₂H₆	disilane	¹E_u	D_3d
413	GeH₃CH₃	methyl germane	¹A₁	C_3v
414	C₂H₇⁺	Ethane, protonated	¹A	C₂
415	LiN	Lithium Nitride	³Σ	C_∞v
416	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
417	LiP	Lithium monophosphide
418	LiP	Lithium monophosphide
419	BeN	Beryllium mononitride	⁴Σ	C_∞v
420	BeN	Beryllium mononitride	²Π	C_∞v
421	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
422	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
423	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
424	MgN	Magnesium Nitride
425	MgN	Magnesium Nitride
426	BN^-	boron nitride anion	²Σ	C_∞v
427	AlN^-	aluminum mononitride anion	²Σ	C_∞v
428	AlN⁺	aluminum mononitride cation	²Π	C_∞v
429	BP	Boron monophosphide	³Π	C_∞v
430	BP	Boron monophosphide	¹Σ	C_∞v
431	AlP	Aluminum monophosphide	³Σ	C_∞v
432	AlP	Aluminum monophosphide	³Π	C_∞v
433	AlP	Aluminum monophosphide	¹Σ	C_∞v
434	GaN	Gallium mononitride	³Π	C_∞v
435	GaN	Gallium mononitride	¹Σ	C_∞v
436	GaP	Gallium monophosphide	³Σ	C_∞v
437	GaP	Gallium monophosphide	¹Σ	C_∞v
438	GaAs	Gallium arsenide	³Π
439	GaAs	Gallium arsenide	¹Σ
440	BN	boron nitride	³Π	C_∞v
441	BN	boron nitride	¹Σ	C_∞v
442	BN⁺	boron nitride cation	²Π	C_∞v
443	AlN	Aluminum nitride	³Π_i	C_∞v
444	AlN	Aluminum nitride	¹Σ	C_∞v
445	CN	Cyano radical	²Σ	C_∞v
446	CN^-	cyanide anion	¹Σ	C_∞v
447	CN⁺	Cyano cation	¹Σ	C_∞v
448	CP	Carbon monophosphide	²Σ	C_∞v
449	CP^-	carbon monophosphide anion	¹Σ	C_∞v
450	CP⁺	carbon monophosphide cation	³Σ	C_∞v
451	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
452	SiN	Silicon nitride	²Σ	C_∞v
453	SiN^-	silicon mononitride anion	¹Σ	C_∞v
454	SiN⁺	silicon mononitride cation	³Π	C_∞v
455	SiP	Silicon monophosphide	²Π	C_∞v
456	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
457	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
458	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
459	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
460	N₂	Nitrogen diatomic
461	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
462	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
463	PN	Phosphorus mononitride	¹Σ	C_∞v
464	PN^-	phosphorus nitride anion	²Π	C_∞v
465	PN⁺	phosphorus nitride cation	²Π	C_∞v
466	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
467	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
468	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
469	AsN	Arsenic mononitride	¹Σ	C_∞v
470	AsP	Arsenic monophosphide	¹Σ	C_∞v
471	As₂	Arsenic diatomic	¹Σ_g	D_∞h
472	HNB	hydrogen nitrogen boron	²Σ	C_∞v
473	HNC	hydrogen isocyanide	¹Σ	C_∞v
474	HCN	Hydrogen cyanide	¹Σ	C_∞v
475	HCN^-	Hydrogen cyanide anion	²A^'	C_s
476	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
477	HNC⁺	hydrogen isocyanide cation
478	HCP	Phosphaethyne	¹Σ	C_∞v
479	HCP⁺	Phosphaethyne cation
480	NNH	Dinitrogen monohydride	²A^'	C_s
481	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
482	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
483	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
484	LiNH₂	lithium amide
485	HBNH	Boranimine	¹Σ	C_∞v
486	CNH₂	Aminomethylidyne radical	²B₂	C_2v
487	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
488	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
489	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
490	HCNH	methyleneazane	²A^'	CS cis
491	HCNH	methyleneazane	²A^'	CS trans
492	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
493	H₂NN	Isodiazene
494	N₂H₂	(E)-diazene	¹A_g	C_2h
495	N₂H₂	(Z)-Diazene	¹A₁	C_2v
496	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
497	CH₂NH	Methanimine	¹A^'	C_s
498	CH₂NH⁺	Methanimine cation
499	CHNH₂	aminomethylene
500	CHNH₂⁺	Aminocarbene cation

count

Species

Name

State

Conformation

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

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

Na^-

Sodium atom anion

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

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

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹A₁

C_2v

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

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

100

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

101

ScH₃

Scandium trihydride

¹A₁^'

D_3h

102

ScH₃

Scandium trihydride

¹A₁

C_3v

103

GaH₃

Gallium trihydride

¹A₁^'

D_3h

104

BH₄

borohydride

²B₂

C_2v

105

BH₄^-

borohydride anion

¹A₁

T_d

106

Carbon atom

³P₀

K_h

107

Carbon atom

³P₁

K_h

108

C^-

Carbon atom anion

⁴S

K_h

109

C^-

Carbon atom anion

²D

K_h

110

C⁺

Carbon atom cation

²P

K_h

111

Silicon atom

³P

K_h

112

Silicon atom

¹S

K_h

113

Si^-

Silicon atom anion

⁴S

K_h

114

Si⁺

Silicon atom cation

²P

K_h

115

Titanium atom

³F

K_h

116

Germanium atom

³P

K_h

117

Ge^-

Germanium anion

⁴S

K_h

118

Ge⁺

Germanium cation

²P

K_h

119

Methylidyne

²Π_1/2

C_∞v

120

Methylidyne

⁴Σ^-

C_∞v

121

CH^-

methylidyne anion

³Σ

C_∞v

122

CH⁺

Methylidyne cation

¹Σ

C_∞v

123

SiH

Silylidyne

²Π

C_∞v

124

SiH^-

silicon monohydride anion

³Σ

C_∞v

125

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

126

GeH

germylidene

²Π

C_∞v

127

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

128

CH₂

Methylene

³B₁

C_2v

129

CH₂

Methylene

³Σ_G

D_∞h

130

CH₂

Methylene

¹A₁

C_2v

131

CH₂^-

methylene anion

²B₁

C_2v

132

CH₂⁺

methylene cation

²A₁

C_2v

133

CH₂⁺

methylene cation

²Π

D_∞h

134

SiH₂

silicon dihydride

¹A₁

C_2v

135

SiH₂

silicon dihydride

³B₁

C_2v

136

SiH₂^-

silicon dihydride anion

²B₁

C_2v

137

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

138

GeH₂

germylene

¹A₁

C_2v

139

GeH₂^-

germylene anion

²B₁

C_2v

140

CH₃

Methyl radical

²A₁

D_3h

141

CH₃^-

methyl anion

¹A₁

C_3v

142

CH₃⁺

methyl cation

¹A₁^'

D_3h

143

SiH₃

Silyl radical

²A₁

C_3v

144

SiH₃^-

Silyl anion

¹A₁

C_3v

145

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

146

GeH₃

Germyl radical

²A₁

C_3v

147

GeH₃⁺

germyl cation

¹A₁^'

D_3h

148

CD₄

methane-d4

¹A₁

T_d

149

CH₂D₂

methane-d2

¹A₁

C_2v

150

CH₃D

methane-d

¹A₁

C_3v

151

CH₄

Methane

¹A₁

T_d

152

CH₄^-

Methane anion

²A₁

T_d

153

CH₄^-

Methane anion

²A₁

C_3v

154

CH₄⁺

Methane cation

²B₁

C_2v

155

CH₄⁺

Methane cation

²T₂

T_d

156

CH₄⁺

Methane cation

²B₂

D_2d

157

CHD₃

methane-d3

¹A₁

C_3v

158

SiH₂D₂

silane-d2

159

SiH₄

Silane

¹A₁

T_d

160

GeH₄

Germane

¹A₁

T_d

161

SiH₅⁺

Silane, protonated

162

Nitrogen atom

⁴S

K_h

163

N^-

Nitrogen atom anion

³S

K_h

164

N⁺

Nitrogen atom cation

³P

K_h

165

Phosphorus atom

⁴S

K_h

166

P^-

Phosphorus atom anion

³P

K_h

167

P⁺

Phosphorus atom cation

³P

K_h

168

Vanadium atom

⁴F

K_h

169

V⁺

Vanadium atom cation

⁵D

K_h

170

Arsenic atomic

⁴S

K_h

171

As^-

Arsenic anion

³P

K_h

172

As⁺

Arsenic cation

³P

K_h

173

Imidogen

³Σ^-

C_∞v

174

Imidogen

¹Σ⁺

C_∞v

175

NH^-

Imidogen anion

²Π

C_∞v

176

NH⁺

imidogen cation

²Π

C_∞v

177

phosphorus monohydride

³Σ^-

C_∞v

178

phosphorus monohydride

¹Δ

C_∞v

179

PH^-

phosphorus monohydride anion

²Π

C_∞v

180

PH⁺

phosphorus monohydride cation

²Π

C_∞v

181

AsH

Arsenic monohydride

³Σ

C_∞v

182

AsH

Arsenic monohydride

¹Σ

C_∞v

183

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

184

ND₂

Amidogen-d2

²B₁

C_2v

185

NH₂

Amino radical

²B₁

C_2v

186

NH₂^-

amino anion

¹A₁

C_2v

187

NH₂⁺

Amino cation

³B₁

C_2v

188

NH₂⁺

Amino cation

¹A₁

C_2v

189

PH₂

Phosphino radical

²B₁

C_2v

190

PH₂^-

Phosphino anion

¹A₁

C_2v

191

PH₂⁺

Phosphino cation

¹A₁

C_2v

192

AsH₂

Arsenic dihydride

²A₁

C_2v

193

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

194

ND₃

Ammonia-d3

¹A₁

C_3v

195

NH₃

Ammonia

¹A₁

C_3v

196

NH₃^-

Ammonia anion

²A₁

C_3v

197

NH₃⁺

ammonia cation

²A₂^"

D_3h

198

PH₃

Phosphine

¹A₁

C_3v

199

PH₃⁺

Phosphine cation

²A₁

C_3v

200

AsH₃

Arsine

¹A₁

C_3v

201

AsH₃⁺

Arsine cation

²A₁

C_3v

202

AsH₄⁺

Arsonium

203

NH₄

Ammonium radical

204

NH₄⁺

ammonium cation

¹A₁

T_d

205

PH₄

Phosphoranyl radical

206

PH₄⁺

phosphonium cation

207

Oxygen atom

³S

K_h

208

O^-

Oxygen atom anion

²P

K_h

209

O⁺

Oxygen atom cation

⁴S

K_h

210

Sulfur atom

³P

K_h

211

Sulfur atom

212

S^-

Sulfur atom anion

²P

K_h

213

S⁺

Sulfur atom cation

⁴S

K_h

214

Selenium atom

³P

K_h

215

Se^-

Selenium atom anion

²P

K_h

216

Se⁺

Selenium atom cation

⁴S

K_h

217

Hydroxyl-d

²Π

C_∞v

218

Hydroxyl radical

²Π

C_∞v

219

OH^-

hydroxide anion

¹Σ

C_∞v

220

OH⁺

hydoxyl cation

³Σ

C_∞v

221

OH⁺

hydoxyl cation

¹Σ

C_∞v

222

Mercapto-d

²Π

C_∞v

223

Mercapto radical

²Π

C_∞v

224

HS^-

mercapto anion

¹Σ

C_∞v

225

HS⁺

sulfur monohydride cation

³Σ

C_∞v

226

CrH

Chromium hydride

⁶Σ

C_∞v

227

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

228

HSe

Selenium monohydride

²Π

C_∞v

229

HSe^-

selenium monohydride anion

¹Σ

C_∞v

230

HSe⁺

selenium monohydride cation

³Σ

C_∞v

231

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

232

D₂O

Deuterium oxide

¹A₁

C_2v

233

H₂O

Water

¹A₁

C_2v

234

H₂O^-

water anion

²A₁

C_2v

235

H₂O^-

water anion

²A^'

C_s

236

H₂O⁺

water cation

²B₁

C_2v

237

HDO

Water-d1

¹A₁

C_2v

238

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

239

H₂S

Hydrogen sulfide

¹A₁

C_2v

240

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

241

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

242

H₂Se

Hydrogen selenide

¹A₁

C_2v

243

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

244

H₃O⁺

hydronium cation

¹A₁

C_3v

245

H₃S⁺

Sulfonium cation

¹A₁

C_3v

246

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

247

Fluorine atom

²P

K_h

248

F^-

Fluorine atom anion

¹S

K_h

249

F⁺

Fluorine atom cation

³S

K_h

250

F⁺

Fluorine atom cation

¹D

K_h

251

Chlorine atom

²P

K_h

252

Cl^-

Chlorine atom anion

¹S

K_h

253

Cl⁺

Chlorine atom cation

³P

K_h

254

Cl⁺

Chlorine atom cation

¹D

K_h

255

Bromine atom

²P

K_h

256

Br^-

Bromine atom anion

¹S

K_h

257

Br⁺

Bromine atom cation

³P

K_h

258

Hydrofluoric acid-d

¹Σ

C_∞v

259

Hydrogen fluoride

¹Σ

C_∞v

260

HF^-

hydrogen fluoride anion

²Σ

C_∞v

261

HF⁺

hydrogen fluoride cation

²Π

C_∞v

262

DCl

Hydrochloric acid-d

¹Σ

C_∞v

263

HCl

Hydrogen chloride

¹Σ

C_∞v

264

HCl^-

hydrogen chloride anion

²Σ

C_∞v

265

HCl⁺

hydrogen chloride cation

²Π

C_∞v

266

HBr

hydrogen bromide

¹Σ

C_∞v

267

HBr^-

hydrogen bromide anion

²Σ

C_∞v

268

HBr⁺

hydrogen bromide cation

²Π

C_∞v

269

Hydrogen iodide

¹Σ

C_∞v

270

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

271

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

272

Neon atom

¹S

K_h

273

Neon atom

274

Ne^-

Neon atom anion

²S

K_h

275

Ne⁺

Neon atom cation

²P

K_h

276

Argon atom

¹S

K_h

277

Ar^-

Argon atom anion

²S

K_h

278

Ar⁺

Argon atom cation

²P

K_h

279

Krypton atom

¹S

K_h

280

Kr⁺

Krypton cation

²P

K_h

281

HeLi⁺

Helium Lithium cation

282

NeH

neon hydrogen

²Σ

C_∞v

283

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

284

ArH⁺

Argon hydride cation

¹Σ

C_∞v

285

KrH⁺

Protonated Krypton

¹Σ

C_∞v

286

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

287

Li₂

Lithium diatomic

¹Σ_g

D_∞v

288

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

289

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

290

NaLi

lithium sodium

¹Σ

C_∞v

291

NaLi^-

lithium sodium anion

²Σ

C_∞v

292

LiK

Lithium Potassium

¹Σ

C_∞v

293

Na₂

Sodium diatomic

¹Σ_g

D_∞h

294

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

295

NaK

Sodium Potassium

¹Σ

C_∞v

296

NaK⁺

Sodium Potassium diatomic cation

297

K₂

Potassium diatomic

¹Σ_g

D_∞h

298

LiBe

Lithium Beryllium

²Σ

C_∞v

299

LiMg

Lithium magnesium

²Σ

C_∞v

300

NaBe

Sodium Beryllium

²Σ

C_∞v

301

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

302

Be₂

Beryllium diatomic

³Π_g

D_∞h

303

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

304

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

305

BeMg

Beryllium Magnesium

¹Σ

C_∞v

306

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

307

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

308

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

309

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

310

LiB

Lithium boride

³Π

C_∞v

311

LiAl

Lithium Aluminum

312

NaAl

Sodium aluminum

¹Σ

C_∞v

313

BeB

Beryllium monoboride

²Π

C_∞v

314

B₂

Boron diatomic

³Σ_g

D_∞h

315

B₂

Boron diatomic

¹Σ_g

D_∞h

316

B₂

Boron diatomic

⁵Σ_u

D_∞h

317

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

318

B₂⁺

Boron diatomic cation

²Π

D_∞h

319

BAl

Boron Aluminum

³Σ

C_∞v

320

Al₂

Aluminum diatomic

³Σ_g

D_∞h

321

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

322

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

323

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

324

BGa

Boron Gallium

³Σ

C_∞v

325

AlGa

Aluminum Gallium

³Σ

C_∞v

326

AlGa

Aluminum Gallium

¹Σ

C_∞v

327

Ga₂

Gallium diatomic

³P_iu

328

HBBH

Diborane(2)

³Σ_G

D_∞h

329

LiBH₄

Lithium borohydride

¹A₁

C_3v

330

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

331

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

332

B₂H₆

Diborane

¹A_g

D_2h

333

B₂H₆⁺

Diborane cation

334

Al₂H₆

dialane

¹A_G

D_2h

335

Ga₂H₆

digallane

¹A_G

D_2h

336

LiC

Lithium Carbide

⁴Σ

C_∞v

337

BeC

Beryllium Carbide

³Σ^-

C_∞v

338

BeC

Beryllium Carbide

339

CaC

Calcium monocarbide

340

boron monocarbide

⁴Σ^-

C_∞v

341

boron monocarbide

²Π

C_∞v

342

BC^-

boron monocarbide anion

³Π_u

C_∞v

343

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

344

BC⁺

boron monocarbide cation

³Σ

C_∞v

345

BC⁺

boron monocarbide cation

¹Σ

C_∞v

346

AlC

Aluminum carbide

⁴Σ

C_∞v

347

BSi

Boron silicide

⁴Σ

C_∞v

348

BSi

Boron silicide

²Σ

C_∞v

349

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

350

C₂

Carbon diatomic

³Π_u

D_∞h

351

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

352

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

353

C₂⁺

carbon diatomic cation

²Π

D_∞h

354

SiC

silicon monocarbide

³Σ

C_∞v

355

SiC

silicon monocarbide

¹Σ

C_∞v

356

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

357

SiC⁺

silicon monocarbide cation

²Π

C_∞v

358

Si₂

Silicon diatomic

³Σ_g

D_∞h

359

Si₂

Silicon diatomic

¹Σ_g

D_∞h

360

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

361

Si₂⁺

silcon diatomic cation

²Π

D_∞h

362

GeC

Germanium monocarbide

¹Σ

C_∞v

363

GeC

Germanium monocarbide

364

SiGe

Silicon Germanium

365

Ge₂

Germanium diatomic

³Σ_g

D_∞h

366

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

367

C₂H

Ethynyl radical

²Σ

C_∞v

368

C₂H^-

Ethynyl anion

¹Σ

C_∞v

369

C₂H⁺

Ethynyl cation

³Π

C_∞v

370

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

371

ZnCH₂

Zinc methylene

³B₁

C_2v

372

ZnCH₂

Zinc methylene

¹A₁

C_2v

373

ZnCH₂

Zinc methylene

¹A^'

C_s

374

C₂H₂

Acetylene

¹Σ_g

D_∞h

375

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

376

C₂H₂⁺

acetylene cation

377

CCH₂

vinylidene

¹A₁

C_2v

378

CCH₂

vinylidene

³B₂

C_2v

379

H₂CC^-

vinylidene anion

380

HCCH^-

acetylene anion

381

HCCH^-

acetylene anion

382

Si₂H₂

disilyne

383

Si₂H₂

disilyne

384

Si₂H₂

disilyne

385

Si₂H₂

disilyne

386

CH₃Li

methyl lithium

¹A₁

C_3v

387

ZnCH₃

Zinc monomethyl

²A₁

C_3v

388

CH₂BH

methyleneborane

¹A₁

C_2v

389

C₂H₃

vinyl

²A^'

C_s

390

C₂H₃^-

vinyl anion

¹A^'

C_s

391

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

392

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

393

C₂H₄

Ethylene

¹A_g

D_2h

394

C₂H₄^-

Ethylene anion

²B_2g

D_2h

395

C₂H₄^-

Ethylene anion

²A_g

C_2h

396

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

397

C₂H₄⁺

Ethylene cation

²B₃

D₂

398

CH₃CH

methylmethylene

³A^"

C_s

399

CH₂SiH₂

silaethylene

¹A₁

C_2v

400

Si₂H₄

Disilene

401

Si₂H₄

Disilene

402

Si₂H₄

Disilene

403

CH₃BH₂

methylborane

¹A^'

C_s

404

C₂H₅

Ethyl radical

²A^'

C_s

405

C₂H₅^-

Ethyl anion

¹A^'

C_s

406

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

407

C₂H₆

Ethane

¹A_1g

D_3d

408

C₂H₆

Ethane

¹A₁^'

D_3h

409

C₂H₆⁺

ethane cation

²B_g

C_2h

410

C₂H₆⁺

ethane cation

²A_g

C_i

411

CH₃SiH₃

methyl silane

¹A₁

C₃

412

Si₂H₆

disilane

¹E_u

D_3d

413

GeH₃CH₃

methyl germane

¹A₁

C_3v

414

C₂H₇⁺

Ethane, protonated

¹A

C₂

415

LiN

Lithium Nitride

³Σ

C_∞v

416

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

417

LiP

Lithium monophosphide

418

LiP

Lithium monophosphide

419

BeN

Beryllium mononitride

⁴Σ

C_∞v

420

BeN

Beryllium mononitride

²Π

C_∞v

421

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

422

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

423

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

424

MgN

Magnesium Nitride

425

MgN

Magnesium Nitride

426

BN^-

boron nitride anion

²Σ

C_∞v

427

AlN^-

aluminum mononitride anion

²Σ

C_∞v

428

AlN⁺

aluminum mononitride cation

²Π

C_∞v

429

Boron monophosphide

³Π

C_∞v

430

Boron monophosphide

¹Σ

C_∞v

431

AlP

Aluminum monophosphide

³Σ

C_∞v

432

AlP

Aluminum monophosphide

³Π

C_∞v

433

AlP

Aluminum monophosphide

¹Σ

C_∞v

434

GaN

Gallium mononitride

³Π

C_∞v

435

GaN

Gallium mononitride

¹Σ

C_∞v

436

GaP

Gallium monophosphide

³Σ

C_∞v

437

GaP

Gallium monophosphide

¹Σ

C_∞v

438

GaAs

Gallium arsenide

³Π

439

GaAs

Gallium arsenide

¹Σ

440

boron nitride

³Π

C_∞v

441

boron nitride

¹Σ

C_∞v

442

BN⁺

boron nitride cation

²Π

C_∞v

443

AlN

Aluminum nitride

³Π_i

C_∞v

444

AlN

Aluminum nitride

¹Σ

C_∞v

445

Cyano radical

²Σ

C_∞v

446

CN^-

cyanide anion

¹Σ

C_∞v

447

CN⁺

Cyano cation

¹Σ

C_∞v

448

Carbon monophosphide

²Σ

C_∞v

449

CP^-

carbon monophosphide anion

¹Σ

C_∞v

450

CP⁺

carbon monophosphide cation

³Σ

C_∞v

451

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

452

SiN

Silicon nitride

²Σ

C_∞v

453

SiN^-

silicon mononitride anion

¹Σ

C_∞v

454

SiN⁺

silicon mononitride cation

³Π

C_∞v

455

SiP

Silicon monophosphide

²Π

C_∞v

456

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

457

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

458

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

459

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

460

N₂

Nitrogen diatomic

461

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

462

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

463

Phosphorus mononitride

¹Σ

C_∞v

464

PN^-

phosphorus nitride anion

²Π

C_∞v

465

PN⁺

phosphorus nitride cation

²Π

C_∞v

466

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

467

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

468

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

469

AsN

Arsenic mononitride

¹Σ

C_∞v

470

AsP

Arsenic monophosphide

¹Σ

C_∞v

471

As₂

Arsenic diatomic

¹Σ_g

D_∞h

472

HNB

hydrogen nitrogen boron

²Σ

C_∞v

473

HNC

hydrogen isocyanide

¹Σ

C_∞v

474

HCN

Hydrogen cyanide

¹Σ

C_∞v

475

HCN^-

Hydrogen cyanide anion

²A^'

C_s

476

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

477

HNC⁺

hydrogen isocyanide cation

478

HCP

Phosphaethyne

¹Σ

C_∞v

479

HCP⁺

Phosphaethyne cation

480

NNH

Dinitrogen monohydride

²A^'

C_s

481

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

482

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

483

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

484

LiNH₂

lithium amide

485

HBNH

Boranimine

¹Σ

C_∞v

486

CNH₂

Aminomethylidyne radical

²B₂

C_2v

487

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

488

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

489

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

490

HCNH

methyleneazane

²A^'

CS cis

491

HCNH

methyleneazane

²A^'

CS trans

492

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

493

H₂NN

Isodiazene

494

N₂H₂

(E)-diazene

¹A_g

C_2h

495

N₂H₂

(Z)-Diazene

¹A₁

C_2v

496

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

497

CH₂NH

Methanimine

¹A^'

C_s

498

CH₂NH⁺

Methanimine cation

499

CHNH₂

aminomethylene

500

CHNH₂⁺

Aminocarbene cation

501

CH₂PH

Phosphaethene

¹A^'

C_s

502

BH₂NH₂

Boranamine

503

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

504

N₂H₄

Hydrazine

¹A

C₂

505

N₂H₄⁺

hydrazine cation

²A_G

C_2h

506

P₂H₄

Diphosphine

¹A

C₂

507

CH₃NH₂

methyl amine

¹A^'

C_s

508

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

509

CH₃PH₂

Methyl phosphine

¹A^'

C_s

510

SiH₃NH₂

Silane, amino

511

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

512

BH₃PH₃

borane phosphine

513

BH₃NH₃

borane ammonia

¹A₁

C_3v

514

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

515

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

516

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

517

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

518

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

519

N₂H₇⁺

ammonia ammonium dimer

520

LiO

lithium oxide

²Σ

C_∞v

521

LiO^-

lithium oxide anion

¹Σ

C_∞v

522

LiO^-

lithium oxide anion

³Σ

C_∞v

523

LiO⁺

lithium oxide cation

¹Σ

C_∞v

524

LiS

Lithium monosulfide

²Π

C_∞v

525

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

526

NaO

sodium monoxide

²Σ

C_∞v

527

NaO^-

sodium oxide anion

¹Σ

C_∞v

528

Potassium monoxide

²Σ

C_∞v

529

NaS

Sodium sulfide

²Π

C_∞v

530

CuO

Copper Monoxide

²Π

C_∞v

531

LiSe

Lithium monoselenide

532

BeO

beryllium oxide

¹Σ

C_∞v

533

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

534

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

535

BeS

beryllium sulfide

¹Σ

C_∞v

536

MgO

magnesium oxide

¹Σ⁺

C_∞v

537

MgO^-

magnesium oxide anion

²Σ

C_∞v

538

MgO⁺

magnesium oxide cation

²Π

C_∞v

539

CaO

Calcium monoxide

¹Σ

C_∞v

540

MgS

magnesium sulfide

¹Σ

C_∞v

541

MgS^-

magnesium sulfide anion

²Σ

C_∞v

542

MgS⁺

magnesium sulfide cation

²Π

C_∞v

543

CaS

Calcium sulfide

¹Σ

C_∞v

544

ZnO

zinc monoxide

¹Σ

C_∞v

545

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

546

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

547

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

548

boron monoxide

²Σ

C_∞v

549

BO^-

boron monoxide anion

¹Σ

C_∞v

550

AlO

Aluminum monoxide

²Σ

C_∞v

551

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

552

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

553

boron sulfide

²Σ

C_∞v

554

BS^-

boron monosulfide anion

¹Σ

C_∞v

555

BS⁺

boron monosulfide cation

¹Σ

C_∞v

556

AlS

Aluminum sulfide

²Σ

C_∞v

557

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

558

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

559

ScO

Scandium monoxide

²Σ

C_∞v

560

GaO

Gallium monoxide

²Σ

C_∞v

561

GaS

Gallium monosulfide

562

BO⁺

boron monoxide cation

¹Σ

C_∞v

563

Carbon monoxide

¹Σ

C_∞v

564

Carbon monoxide

³Π

C_∞v

565

CO^-

carbon monoxide anion

²Π

C_∞v

566

CO⁺

carbon monoxide cation

²Σ

C_∞v

567

carbon monosulfide

¹Σ

C_∞v

568

CS^-

carbon monosulfide anion

²Π

C_∞v

569

CS⁺

carbon monosulfide cation

²Σ

C_∞v

570

SiO

Silicon monoxide

¹Σ

C_∞v

571

SiO^-

silicon monoxide anion

²Π

C_∞v

572

SiO⁺

silicon monoxide cation

²Σ

C_∞v

573

SiS

silicon monosulfide

¹Σ

C_∞v

574

SiS^-

silicon monosulfide anion

²Π

C_∞v

575

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

576

TiO

Titanium monoxide

³Δ

C_∞v

577

CSe

Carbon monoselenide

¹Σ

C_∞v

578

CSe^-

Carbon monoselenide anion

²Π

C_∞v

579

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

580

GeO

Germanium monoxide

¹Σ

C_∞v

581

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

582

GeS

Germanium monosulfide

¹Σ

C_∞v

583

SiSe

Silicon Monoselenide

584

SiSe⁺

Silicon Monoselenide cation

585

GeSe

Germanium monoselenide

586

Nitric oxide

²Π

C_∞v

587

NO^-

nitric oxide anion

³Σ

C_∞v

588

NO^-

nitric oxide anion

¹Δ

C_∞v

589

NO⁺

nitric oxide cation

¹Σ

C_∞v

590

Mononitrogen monosulfide

²Π

C_∞v

591

NS^-

nitrogen sulfide anion

³Σ

C_∞v

592

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

593

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

594

Phosphorus monoxide

²Π

C_∞v

595

PO^-

phosphorus monoxide anion

³Σ

C_∞v

596

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

597

phosphorus sulfide

²Σ

C_∞v

598

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

599

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

600

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

601

Vanadium monoxide

⁴Σ^-

602

AsO

Arsenic monoxide

²Π

C_∞v

603

NSe

Nitrogen monoselenide

²Π

C_∞v

604

AsS

Arsenic monosulfide

²Π

C_∞v

605

PSe

Phosphorus monoselenide

²Π

C_∞v

606

AsSe

Arsenic monoselenide

²Π

C_∞v

607

O₂

Oxygen diatomic

³Σ_g

D_∞h

608

O₂

Oxygen diatomic

¹Δ_g

D_∞h

609

O₂^-

oxygen diatomic anion

²Π

D_∞h

610

O₂^--

dioxygen dianion

611

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

612

Sulfur monoxide

³Σ

C_∞v

613

Sulfur monoxide

¹Σ

C_∞v

614

SO^-

sulfur monoxide anion

²Π

C_∞v

615

SO⁺

sulfur monoxide cation

²Π

C_∞v

616

S₂

Sulfur diatomic

³Σ_g

D_∞h

617

S₂

Sulfur diatomic

¹Σ

D_∞h

618

S₂^-

sulfur diatomic anion

²Π

D_∞h

619

S₂⁺

sulfur diatomic cation

²Π

D_∞h

620

SeO

Selenium monoxide

³Σ

C_∞v

621

SeO

Selenium monoxide

¹?

C_∞v

622

SeO^-

selenium monoxide anion

²Π

C_∞v

623

SeO⁺

selenium monoxide cation

²Π

C_∞v

624

SeS

Selenium monosulfide

³Σ

C_∞v

625

SeS^-

selenium monosulfide anion

²Π

C_∞v

626

SeS⁺

selenium monosulfide cation

²Π

C_∞v

627

Se₂

Selenium diatomic

³Σ_g

D_∞h

628

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

629

Se₂^-

selenium diatomic anion

²Π

D_∞h

630

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

631

LiOH

lithium hydroxide

¹Σ

C_∞v

632

NaOH

sodium hydroxide

¹Σ

C_∞v

633

KOH

Potassium hydroxide

¹Σ

C_∞v

634

BeOH

beryllium monohydroxide

²A^'

C_s

635

BeOH

beryllium monohydroxide

²Σ

C_∞v

636

MgOH

magnesium hydroxide

²A^'

C_s

637

HBO

Boron hydride oxide

¹Σ

C_∞v

638

HBS

hydrogen boron sulfide

¹Σ

C_∞v

639

COH

Hydroxymethylidyne

640

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

641

HCO

Formyl radical

²A^'

C_s

642

HCO^-

formyl anion

¹A^'

C_s

643

HCO⁺

Formyl cation

¹Σ

C_∞v

644

HCS

Thioformyl radical

²A^'

C_s

645

HCS^-

Thioformyl anion

¹A^'

C_s

646

HCS⁺

Thioformyl cation

¹Σ

C_∞v

647

HNO

Nitrosyl hydride

¹A^'

C_s

648

HNO^-

Nitrosyl hydride anion

²A^"

C_s

649

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

650

NOH

Hydroxyimidogen

³A^"

C_s

651

NOH⁺

O-protonated nitric oxide

²A^'

C_s

652

HNS

Sulfur imide

¹A^'

C_s

653

HNS^-

Sulfur imide anion

²A

C_s

654

HO₂

Hydroperoxy radical

²A^"

C_s

655

HO₂^-

Hydroperoxy anion

¹A^'

C_s

656

HO₂⁺

Hydroperoxy cation

³A^"

C_s

657

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

658

HSO⁺

Sulfur Monoxide, S-protonated

659

SOH

Sulfur Hydroxide

660

SOH⁺

Sulfur Monoxide, protonated

661

HS₂

Thiosulfeno radical

²A^"

C_s

662

H₂CO

Formaldehyde

¹A₁

C_2v

663

H₂CO^-

formaldehyde anion

²A^'

C_s

664

H₂CO^-

formaldehyde anion

665

H₂CO⁺

formaldehyde cation

²B₂

C_2v

666

HOCH

hydroxycarbene

¹A^'

CS trans

667

HOCH

hydroxycarbene

¹A^'

CS cis

668

H₂CS

Thioformaldehyde

¹A₁

C_2v

669

H₂CS^-

thioformaldehyde anion

670

H₂CS^-

thioformaldehyde anion

671

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

672

H₂CSe

Selenoformaldehyde

673

H₂NO

nitroxide

²B₁

C_2v

674

H₂NO

nitroxide

²A^'

C_s

675

H₂O₂

Hydrogen peroxide

¹A

C₂

676

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

677

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

678

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

679

H₂OO

water oxide

680

HOSH

hydrogen thioperoxide

681

H₂S₂

Disulfane

¹A

C₂

682

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

683

H₂Se₂

hydrogen diselenide

684

CH₂OH

Hydroxymethyl radical

²A

C₁

685

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

686

CH₃O

Methoxy radical

²A^'

C₁

687

CH₃O^-

methoxy anion

¹A₁

C_3v

688

CH₃O⁺

Methoxy cation

³A₁

C_3v

689

CH₃S

thiomethoxy

²A^'

C_3v

690

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

691

NH₂OH

hydroxylamine

¹A^'

C_s

692

NH₂OH⁺

Hydroxylamine cation

693

NH₃O

Ammonia Oxide

¹A₁

C_3v

694

H₂POH

Phosphinous acid

¹A₁^'

CS trans

695

H₂POH

Phosphinous acid

¹A₁^'

CS cis

696

H₃PO

Phosphine oxide

¹A₁

C_3v

697

NH₂SH

Thiohydroxylamine

698

NH₂SH

Thiohydroxylamine

699

NH₃S

sulfidoazane

700

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

701

CH₃OH

Methyl alcohol

¹A^'

C_s

702

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

703

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

704

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

705

CH₃OH⁺

Methyl alcohol cation

²A

C₁

706

CH₃SH

Methanethiol

¹A^'

C_s

707

CH₃SH⁺

Methanethiol cation

²A^"

C_s

708

SiH₃OH

silanol

709

CH₃SeH

Methane selenol

¹A^'

C_s

710

NH₂OH₂⁺

protonated hydroxylamine

711

NH₃OH⁺

N-protonated hydroxylamine

712

H₂OH₂O

water dimer

¹A^'

C_s

713

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

714

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

715

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

716

LiF

lithium fluoride

¹Σ

C_∞v

717

LiCl

lithium chloride

¹Σ

C_∞v

718

LiCl^-

lithium chloride anion

²Σ

C_∞v

719

LiCl⁺

lithium chloride cation

²Π

C_∞v

720

NaF

sodium fluoride

¹Σ

C_∞v

721

NaF^-

sodium fluoride anion

²Σ

C_∞v

722

NaF⁺

sodium fluoride cation

²Σ

C_∞v

723

NaCl

Sodium Chloride

¹Σ

C_∞v

724

NaCl^-

sodium chloride anion

²Σ

C_∞v

725

CuF

Copper monofluoride

¹Σ

C_∞v

726

LiBr

Lithium Bromide

¹Σ

C_∞v

727

LiBr^-

lithium bromide anion

²Σ

C_∞v

728

LiBr⁺

lithium bromide cation

²Π

C_∞v

729

CuCl

Copper monochloride

¹Σ

C_∞v

730

NaBr

Sodium Bromide

¹Σ

C_∞v

731

LiF^-

lithium fluoride anion

²Σ

C_∞v

732

LiF⁺

lithium fluoride cation

²Π

C_∞v

733

BeF

Beryllium monofluoride

²Σ

C_∞v

734

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

735

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

736

BeCl

beryllium monochloride

²Σ

C_∞v

737

MgF

Magnesium monofluoride

²Σ

C_∞v

738

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

739

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

740

CaF

Calcium monofluoride

²Σ

C_∞v

741

MgCl

magnesium monochloride

²Σ

C_∞v

742

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

743

CaCl

calcium monochloride

²Σ

C_∞v

744

TiCl

Titanium Monochloride

⁴Σ

C_∞v

745

ZnF

Zinc monofluoride

²Σ

C_∞v

746

ZnCl

Zinc monochloride

²Σ

C_∞v

747

CaBr

Calcium monobromide

748

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

749

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

750

Boron monofluoride

¹Σ

C_∞v

751

BF^-

Boron monofluoride anion

²Π

C_∞v

752

BF⁺

Boron monofluoride cation

²Σ

C_∞v

753

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

754

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

755

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

756

BCl

boron monochloride

¹Σ

C_∞v

757

BCl^-

boron monochloride anion

²Π

C_∞v

758

BCl⁺

boron monochloride cation

²Σ

C_∞v

759

AlCl

Aluminum monochloride

¹Σ

C_∞v

760

AlCl^-

aluminum monochloride anion

²Π

C_∞v

761

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

762

ScF

Scandium monofluoride

¹Σ

C_∞v

763

BBr

Boron monobromide

¹Σ

C_∞v

764

GaF

Gallium monofluoride

¹Σ

C_∞v

765

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

766

AlBr

Aluminum monobromide

767

GaCl

Gallium monochloride

¹Σ_G

C_∞v

768

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

769

GaBr

Gallium monobromide

770

Fluoromethylidyne

²Π

C_∞v

771

CF^-

carbon monofluoride anion

³Σ

C_∞v

772

CF^-

carbon monofluoride anion

¹Σ

C_∞v

773

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

774

CCl

carbon monochloride

²Π

C_∞v

775

CCl^-

carbon monochloride anion

³Σ

C_∞v

776

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

777

SiF

silicon monofluoride

²Π

C_∞v

778

SiF^-

silicon monofluoride anion

³Σ

C_∞v

779

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

780

SiCl

Clorosilylidyne

²Π

C_∞v

781

SiCl^-

silicon monochloride anion

³Σ

C_∞v

782

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

783

CBr

Carbon monobromide

²Π

C_∞v

784

GeF

Germanium monofluoride

²Π

C_∞v

785

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

786

GeCl

Germanium monochloride

²Π

C_∞v

787

GeCl⁺

Germanium monochloride cation

788

SiBr

Silicon monobromide

²Π

C_∞v

789

SiBr⁺

Silicon monobromide cation

790

nitrogen fluoride

³Σ

C_∞v

791

nitrogen fluoride

¹Σ

C_∞v

792

NF^-

nitrogen monofluorine anion

²Π

C_∞v

793

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

794

NCl

nitrogen monochloride

³Σ

C_∞v

795

NCl

nitrogen monochloride

¹Σ

C_∞v

796

NCl^-

nitrogen monochloride anion

²Π

C_∞v

797

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

798

phosphorus monofluoride

³Σ

C_∞v

799

phosphorus monofluoride

¹Δ

C_∞v

800

PF^-

phosphorus monofluoride anion

²Π

C_∞v

801

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

802

PCl

phosphorus chloride

³Σ

C_∞v

803

PCl

phosphorus chloride

¹Σ

C_∞v

804

PCl^-

phosphorus monochloride anion

²Π

C_∞v

805

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

806

AsF

Arsenic monofluoride

³Σ

C_∞v

807

AsF

Arsenic monofluoride

¹Δ

C_∞v

808

NBr

nitrogen monobromide

³Σ^-

C_∞v

809

AsCl

Arsenic monochloride

³Σ

C_∞v

810

PBr

Phosphorus monobromide

811

Oxygen monofluoride

²Π

C_∞v

812

FO^-

flourine oxide anion

¹Σ

C_∞v

813

FO⁺

fluorine monoxide cation

³Σ

C_∞v

814

ClO

Monochlorine monoxide

²Π

C_∞v

815

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

816

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

817

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

818

Monosulfur monofluoride

²Π

C_∞v

819

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

820

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

821

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

822

SCl

sulfur monochloride

²Π

C_∞v

823

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

824

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

825

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

826

BrO

Bromine monoxide

²Π

C_∞v

827

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

828

BrO⁺

Bromine monoxide cation

829

SeF

Selenium monofluoride

²Π

C_∞v

830

SBr

Sulfur monobromide radical

831

SBr⁺

Sulfur monobromide cation

832

SeCl

Selenium monochloride

²Π

C_∞v

833

SeBr

Selenium monobromide

834

BrCl

Bromine monochloride

¹Σ

C_∞v

835

F₂

Fluorine diatomic

¹Σ_g

D_∞h

836

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

837

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

838

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

839

ClF^-

clorine monofluoride anion

²Σ

C_∞v

840

ClF⁺

clorine monofluoride cation

²Π

C_∞v

841

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

842

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

843

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

844

BrF

Bromine monofluoride

¹Σ

C_∞v

845

BrF^-

bromine fluoride anion

²Σ

C_∞v

846

BrF⁺

bromine fluoride cation

²Π

C_∞v

847

BrCl^-

bromine chloride anion

²Σ

C_∞v

848

BrCl⁺

bromine chloride cation

²Π

C_∞v

849

Br₂

Bromine diatomic

¹Σ_g

D_∞h

850

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

851

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

852

HCF

Fluoromethylene

¹A^'

C_s

853

HCF

Fluoromethylene

³A^"

C_s

854

HCCl

Chloromethylene

¹A^'

C_s

855

HCCl

Chloromethylene

³A^"

C_s

856

HSiF

fluorosilylene

857

HSiCl

Chlorosilylene

858

HSiBr

monobromosilylene

859

CHBr

bromomethylene

¹A^'

C_s

860

CHBr

bromomethylene

³A^"

C_s

861

HOF

Hypofluorous acid

¹A^'

C_s

862

DOCl

Hypochlorous acid-d

¹A^'

C_s

863

HOCl

hypochlorous acid

¹A^'

C_s

864

HOCl⁺

hypochlorous acid cation

865

HOBr

Hypobromous acid

¹A^'

C_s

866

HOBr⁺

Hypobromous acid cation

²A^"

C_s

867

F₂H⁺

Fluorine, protonated

¹A^'

C_s

868

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

869

ClFH⁺

Chlorine fluoride, F-protonated

870

FClH⁺

Chlorine fluoride, Cl-protonated

871

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

872

CH₂Br

bromomethyl radical

²A^'

C_s

873

CH₂Br

bromomethyl radical

874

CH₂F

fluoromethyl radical

²A

C_s

875

CH₂F⁺

fluoromethyl cation

876

CH₂Cl⁺

chloromethyl cation

877

CH₂Cl

chloromethyl radical

²A^'

C_s

878

CH₂Cl

chloromethyl radical

²B₁

C_2v

879

NH₂F

monofluoroamine

¹A^'

C_s

880

NH₂Cl

chloramine

¹A^'

C_s

881

CH₃F⁺

methyl fluoride cation

882

CD₃F

methylfluoride-d3

¹A₁

C_3v

883

CH₃F

Methyl fluoride

¹A₁

C_3v

884

CD₃Cl

methyl chloride d3

¹A₁

C_3v

885

CH₃Cl

Methyl chloride

¹A₁

C_3v

886

CH₃Cl⁺

Methyl chloride cation

887

SiH₃F

monofluorosilane

¹A₁

C_3v

888

SiH₃Cl

chlorosilane

¹A₁

C₁

889

CH₃Br

methyl bromide

¹A₁

C_3v

890

GeH₃F

monofluorogermane

891

GeH₃Cl

monochlorogermane

892

SiH₃Br

bromosilane

¹A₁

C_3v

893

CH₃I

methyl iodide

¹A₁

C_3v

894

NH₃Cl⁺

protonated monochloroammonia

895

CH₃ClH⁺

methyl chloride, protonated

896

NH₄Cl

Ammonium chloride

897

LiNe⁺

Lithium Neon cation

898

Ne₂

Neon diatomic

¹Σ_g

D_∞h

899

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

900

Ar₂

Argon diatomic

¹S_g

D_∞h

901

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

902

Li₃

Lithium trimer

²B₂

C_2v

903

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

904

C₃

carbon trimer

¹Σ_g

D_∞h

905

C₃

carbon trimer

¹A₁

C_2v

906

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

907

SiC₂

Silicon dicarbide

908

C₃H₃

cyclopropenyl radical

²A^'

C_s

909

C₃H₃

Propargyl radical

²B₁

C_s

910

C₃H₃^-

Propargyl anion

¹A^'

C_s

911

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

912

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

913

C₃H₄

cyclopropene

¹A₁

C_2v

914

CH₂CCH₂

allene

¹A₁

D_2d

915

CH₃CCH

propyne

¹A^'

C_3v

916

C₃H₅

Allyl radical

²A₂

C_2v

917

C₃H₅⁺

Allyl cation

¹A₁

C_2v

918

CH₃CHCH

1-propenyl radical

²A^'

C_s

919

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

920

C₃H₆

Cyclopropane

¹A₁^'

D_3h

921

CH₂CHCH₃

Propene

¹A^'

C_s

922

C₃H₇

n-Propyl radical

²A^"

C₁

923

C₃H₇⁺

cyclopropane, protonated

924

CH₃CHCH₃

Isopropyl radical

²A

C₂

925

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

926

C₃H₈

Propane

¹A₁

C_2v

927

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

928

Si₃H₈

trisilane

929

LiCN

lithium cyanide

¹Σ

C*V LiCN

930

LiCN

lithium cyanide

¹A^'

C_s

931

LiCN

lithium cyanide

¹Σ

C*V LiNC

932

NaCN

Sodium Cyanide

¹Σ

C_∞v

933

NaCN

Sodium Cyanide

¹A

C_s

934

NaCN

Sodium Cyanide

¹Σ

C_∞v

935

KCN

Potassium cyanide

¹Σ

C_∞v

936

KCN

Potassium cyanide

¹Σ

C_∞v

937

KCN

Potassium cyanide

¹A^'

C_s

938

ZnCN

Zinc monocyanide

²Σ

C_∞v

939

ZnNC

Zinc isocyanide

²Σ

C_∞v

940

AlCN

Aluminum monocyanide

941

AlNC

Aluminum isocyanide

942

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

943

CNN

Diazocarbene

944

NCN

Cyanoimidogen

³Σ_g

D_∞h

945

NCN

Cyanoimidogen

¹Σ_g

D_∞h

946

N₃

azide radical

²Π_g

D_∞h

947

N₃⁺

azide cation

³Σ_g

D_∞h

948

N₃⁺

azide cation

³Σ

C_∞v

949

HCCN

cyanomethylene

³A^"

C_s

950

HCCN

cyanomethylene

³Σ

C_∞v

951

HCCN

cyanomethylene

952

HN₃

hydrogen azide

¹A^'

C_s

953

HN₃⁺

Hydrazoic acid cation

954

HNCNH

diiminomethane

¹A

C₂

955

CH₂N₂

diazirine

¹A₁

C_2v

956

CH₂NN

diazomethane

¹A₁

C_2v

957

NH₂CN

cyanamide

¹A^'

C_s

958

NH₂CN

cyanamide

¹A₁

C_2v

959

HNNNH⁺

1,2-Triazadienium

960

NH₂NN⁺

hydrazoic acid, protonated

961

CH₃CN

Acetonitrile

¹A₁

C_3v

962

CH₃CN^-

acetonitrile anion

²E

C_3v

963

CH₃CN^-

acetonitrile anion

²A^'

C_s

964

CH₃CN⁺

Acetonitrile cation

²E

C_3v

965

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

966

CH₃NC

methyl isocyanide

¹A₁

C_3v

967

CHNCH₂

2H-Azirine

968

CHNHCH

1H-Azirine

969

H₂CCNH

Ethenimine

970

H₂CNCH

methyleneaminomethylene

971

HCCNH₂

Ethynamine

972

HCNCH₂⁺

2H-Azirine cation

973

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

974

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

975

NH₂CNH⁺

cyanamide, cn protonated

976

NH₃CN⁺

cyanamide, amine protonated

977

CH₂CHNH

vinylazine

²A^"

CS cis

978

CH₂CHNH

vinylazine

²A^"

CS trans

979

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

980

NHCHNH₂

aminomethanimine

¹A

C₁

981

C₂H₅N

Aziridine

¹A^'

C₁

982

CH₂CHNH₂

aminoethene

¹A

C₁

983

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

984

CH₃CHNH

ethanimine

¹A^'

CS NH up

985

CH₃CHNH

ethanimine

¹A^'

CS NH down

986

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

987

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

988

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

989

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

990

CH₃CH₂NH₂

Ethylamine

991

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

992

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

993

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

994

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

995

Li₂O

dilithium oxide

¹Σ_g

D_∞h

996

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

997

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

998

Li₂S

dilithium sulfide

¹A₁

C_2v

999

Na₂O

disodium monoxide

¹Σ_g

Linear

1000

Na₂O

disodium monoxide

¹A₁

C_2v

1001

Na₂S

Sodium sulfide

1002

Na₂S

Sodium sulfide

1003

LiO₂

Lithium dioxide

1004

NaO₂

Sodium superoxide

1005

CCO

Dicarbon monoxide

³Σ

C_∞v

1006

CCO

Dicarbon monoxide

¹Π

C_∞v

1007

CNO^-

fulminate

¹Σ

C_∞v

1008

NCO

isocyanato radical

²Π

C_∞v

1009

NCO^-

cyanate

¹Σ

C_∞v

1010

SCN

thiocyanato radical

²Π

C_∞v

1011

BO₂

Boron dioxide

²A^'

D_∞h

1012

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1013

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1014

N₂O

Nitrous oxide

¹Σ

C_∞v

1015

N₂O^-

Nitrous oxide anion

²A^'

C_s

1016

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1017

NNS

Nitrogen sulfide

¹Σ

C_∞v

1018

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1019

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1020

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1021

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1022

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1023

OCS

Carbonyl sulfide

¹Σ

C_∞v

1024

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1025

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1026

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1027

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1028

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1029

TiO₂

Titanium dioxide

¹A₁

C_2v

1030

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1031

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1032

OCSe

Carbonyl selenide

¹Σ

C_∞v

1033

SCSe

Carbon sulfide selenide

1034

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1035

CSe₂

Carbon diselenide

¹A₁

D_∞h

1036

NO₂

Nitrogen dioxide

²A₁

C_2v

1037

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1038

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1039

NSO

sulfinyl amidogen

1040

PO₂

Phosphorus dioxide

²A₁

C_2v

1041

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1042

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1043

SNO

Nitrogen oxide sulfide

1044

AsO₂

Aresenic dioxide

²A₁

C_2v

1045

O₃

Ozone

¹A₁

C_s

1046

O₃^-

Ozone anion

²B₁

C_2v

1047

O₃⁺

Ozone cation

²A₁

C_2v

1048

SO₂

Sulfur dioxide

¹A₁

C_2v

1049

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1050

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1051

SSO

Disulfur monoxide

¹A^'

C_s

1052

S₃

Sulfur trimer

¹A₁

C_2v

1053

S₃

Sulfur trimer

1054

S₃^-

Sulfur trimer anion

²B₁

C_2v

1055

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1056

SeO₂

Selenium dioxide

¹A₁

C_2v

1057

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1058

HCCO

ketenyl radical

²Π

C_∞v

1059

HCCO

ketenyl radical

²A^"

C_s

1060

HCNO

fulminic acid

¹Σ

C_∞v

1061

HCNO

fulminic acid

¹A^'

C_s

1062

HNCO

Isocyanic acid

¹A^'

C_s

1063

HOCN

cyanic acid

¹A^'

C_s

1064

HNCS

Isothiocyanic acid

1065

HSCN

thiocyanic acid

¹A^'

C_s

1066

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1067

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1068

HCOO

formate neutral radical

²A^'

C_s

1069

HOCO

Hydrocarboxyl radical

¹A^'

cis

1070

HOCO

Hydrocarboxyl radical

¹A^'

trans

1071

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1072

HNO₂

Nitrous acid

¹A^'

C_s

1073

HNO₂⁺

nitrous acid cation

²A^'

C_s

1074

O₃H⁺

protonated ozone

¹A^'

C_s

1075

O₃H⁺

protonated ozone

1076

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1077

C₂H₂O

Oxirene

¹A₁

C_2v

1078

CH₂CO

Ketene

¹A₁

C_2v

1079

CH₂CO⁺

Ketene cation

²B₁

C_2v

1080

HCCOH

ethynol

¹A^'

C_s

1081

CH₂CS

Thioketene

1082

Be(OH)₂

Beryllium hydroxide

1083

Be(OH)₂

Beryllium hydroxide

1084

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1085

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1086

NH₂NO

Nitrosamide

¹A

C₁

1087

CH₂O₂

Dioxirane

¹A₁

C_2v

1088

H₂COO

Dioxymethyl radical

²A^'

C_s

1089

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1090

HCOOH

Formic acid

¹A^'

C_s

1091

HCOOH

Formic acid

1092

H₂O₃

Hydrogen trioxide

¹A

C₂

1093

HSSSH

trisulfane

¹A

C₂

1094

HSSSH

trisulfane

¹A^'

C_s

1095

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1096

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1097

BH₃CO

Borane carbonyl

¹A₁

C_3v

1098

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1099

CH₂CHO

Vinyloxy radical

²A^"

C_s

1100

CH₂COH⁺

ketene, protonated

1101

CH₃CO

Acetyl radical

²A^'

C_s

1102

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1103

CH₂NOH

formaldoxime

¹A^'

C_s

1104

CH₃NO

nitrosomethane

¹A^'

C_s

1105

CHONH₂

formamide

¹A^'

Planar

1106

CHONH₂

formamide

¹A

Non-Planar

1107

CNOH₃

1,2-oxaziridine

¹A

C₁

1108

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1109

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1110

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1111

CHSNH₂

thioformamide

1112

NHCHSH

Methanimidothioic acid

1113

CH₂OOH

CH2OOH radical

²A

C₁

1114

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1115

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1116

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1117

C₂H₄O⁺

ethylene oxide cation

1118

CH₂CHOH

ethenol

¹A^'

C_s

1119

CH₃CHO

Acetaldehyde

¹A^'

C_s

1120

CH₃CHO⁺

acetaldehyde cation

1121

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1122

C₂H₄S

Thiirane

¹A₁

C_2v

1123

CH₂CHSH

Ethenethiol

1124

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1125

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1126

NH₂CHOH⁺

Formamide, O-protonated

1127

CH₂(OH)₂

methanediol

¹A

C₂

1128

CH₃OOH

Methyl peroxide

¹A

C₁

1129

CH₃SSH

Hydrogen methyl disulfide

1130

HSCH₂SH

Methanedithiol

1131

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1132

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1133

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1134

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1135

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1136

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1137

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1138

CH₃OCH₂

methoxymethyl radical

²A

C₁

1139

NH₂CH₂OH

aminomethanol

1140

CH₃CH₂OH

Ethanol

¹A^'

C_s

1141

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1142

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1143

CH₃CH₂SH

ethanethiol

¹A

C₁

1144

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1145

CH₃SCH₃⁺

dimethyl sulfide cation

1146

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1147

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1148

H₂OCH₃OH

water methanol dimer

¹A

C₁

1149

CuF₂

Copper difluoride

²Π_g

D_∞h

1150

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1151

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1152

FCN

Cyanogen fluoride

¹Σ

C_∞v

1153

ClCN

chlorocyanogen

¹Σ

C_∞v

1154

BrCN

Cyanogen bromide

¹Σ

C_∞v

1155

FBO

Boron monofluoride monoxide

1156

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1157

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1158

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1159

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1160

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1161

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1162

BeBr₂

Beryllium bromide

1163

CaBr₂

Calcium dibromide

1164

FCO

Carbonyl fluoride

²A^'

C_s

1165

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1166

ClCO

carbonyl monochloride

²A^'

C_s

1167

BF₂

Boron difluoride radical

²A₁

C_2v

1168

FNO

Nitrosyl fluoride

¹A^'

C_s

1169

ClNO

Nitrosyl chloride

¹A^'

C_s

1170

FNS

Thionitrosyl fluoride

¹A^'

C_s

1171

FSN

Thiazyl fluoride

¹A^'

C_s

1172

OPCl

Phosphorus oxychloride

1173

BrNO

Nitrosyl bromide

¹A^'

C_s

1174

CF₂

Difluoromethylene

¹A₁

D_∞h

1175

CF₂

Difluoromethylene

³B₁

C_2v

1176

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1177

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1178

CFCl

chlorofluoromethylene

¹A^'

C_s

1179

SiF₂

Silicon difluoride

¹A₁

C_2v

1180

SiF₂

Silicon difluoride

³B₁

C_2v

1181

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1182

CCl₂

dichloromethylene

¹A₁

C_2v

1183

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1184

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1185

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1186

GeF₂

Germanium difluoride

¹A₁

C_2v

1187

GeCl₂

Germanium dichloride

¹A₁

C_2v

1188

CBr₂

dibromomethylene

¹A₁

C_2v

1189

CBr₂

dibromomethylene

³B₁

C_2v

1190

FOO

Dioxygen monofluoride radical

²A^"

C_s

1191

FOO⁺

Fluorine dioxide cation

1192

ClOO

chloroperoxy radical

²A^"

C_s

1193

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1194

OClO

Chlorine dioxide

²B₁

D_∞h

1195

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1196

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1197

ClSO

Sulfur chloride oxide

²A^"

C_s

1198

ClS₂

Sulfur chloride

²A^"

C_s

1199

BrOO

Bromine dioxide

1200

OBrO

Bromine dioxide radical

²B₁

C_2v

1201

NF₂

Difluoroamino radical

²B₁

C_2v

1202

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1203

PF₂

Phosphorus difluoride

1204

PF₂⁺

Phosphorus difluoride cation

1205

FClO

chlorosyl fluoride

¹A^'

C_s

1206

F₂O

Difluorine monoxide

¹A₁

C_2v

1207

ClOF

Chlorine hypofluorite

¹A^'

C_s

1208

SF₂

sulfur difluoride

¹A₁

C_2v

1209

SF₂^-

sulfur difluoride anion

²A^'

C_s

1210

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1211

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1212

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1213

SCl₂

Sulfur dichloride

¹A₁

C_2v

1214

SeF₂

Selenium difluoride

1215

BrOCl

Bromine hypochlorite

¹A^'

C_s

1216

SeCl₂

Selenium Dichloride

1217

SBr₂

Sulfur dibromide

1218

SeBr₂

Selenium dibromide

1219

BrOBr

Bromine oxide

¹A₁

C_2v

1220

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1221

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1222

Br₃^-

tribromide anion

1223

SFCl

Sulfur chloride fluoride

1224

HCCF

Fluoroacetylene

¹Σ

C_∞v

1225

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1226

HCCCl

Chloroacetylene

¹Σ

C_∞v

1227

HCCBr

bromoacetylene

¹Σ

C_∞v

1228

HFCO

formyl fluoride

¹A^'

C_s

1229

HFCO⁺

formyl fluoride cation

²A^'

C_s

1230

COHCl

Formyl chloride

¹A^'

C_s

1231

COHBr

Formyl bromide

¹A^'

C_s

1232

BHF₂

Difluoroborane

¹A₁

C_2v

1233

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1234

CHCl₂

dichloromethyl radical

²B₁

C_2v

1235

CHCl₂

dichloromethyl radical

²A^'

C_s

1236

CHF₂

difluoromethyl radical

²A

C_s

1237

CHF₂⁺

difluoromethyl cation

1238

CHFCl

Chlorofluoromethyl radical

1239

CHFCl⁺

Chlorofluoromethyl cation

1240

CHCl₂⁺

dichloromethyl cation

1241

CHBr₂

dibromomethyl radical

1242

HOClO

Chlorous acid

¹A

C₁

1243

NHF₂

difluoramine

1244

NHCl₂

dichloroamine

1245

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1246

CH₂FCl

fluorochloromethane

¹A^'

C_s

1247

SiH₂F₂

difluorosilane

1248

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1249

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1250

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1251

CH₂FI

fluoroiodomethane

1252

CH₂Br₂

dibromomethane

¹A₁

C_2v

1253

CH₂I₂

Diiodomethane

1254

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1255

CH₃MgBr

Methyl Magnesium Bromide

1256

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1257

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1258

C₂H₃Br

vinyl bromide

¹A^'

C_s

1259

CH₂FOH

fluoromethanol

1260

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1261

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1262

CHClCH₃

1-chloroethyl radical

²A

C₁

1263

C₂H₅F

fluoroethane

¹A^'

C_s

1264

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1265

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1266

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1267

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1268

C₄

Carbon tetramer

³Σ_g

D_∞h

1269

C₄

Carbon tetramer

1270

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1271

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1272

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1273

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1274

C₄H₄

cyclobutadiene

¹A_g

D_2h

1275

C₄H₄

Tetrahedrane

1276

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1277

C₄H₆

1-Methylcyclopropene

¹A

C₁

1278

C₄H₆

Cyclobutene

¹A₁

C_2v

1279

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1280

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1281

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1282

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1283

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1284

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1285

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1286

C₄H₈

methylcyclopropane

¹A^'

C_s

1287

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1288

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1289

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1290

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1291

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1292

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1293

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1294

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1295

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1296

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1297

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1298

Li₃N

trilithium nitride

¹A^'

D_3h

1299

Li₃N

trilithium nitride

¹A₁

C_3v

1300

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1301

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1302

P₄

Phosphorus tetramer

¹A₁

T_d

1303

As₄

Arsenic tetramer

¹A₁

T_d

1304

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1305

H₂CNCN

cyanamide, methylene

1306

HNCCNH

Ethenediimine

1307

C₃H₃N

acrylonitrile

¹A^'

C_s

1308

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1309

CH₃N₃

methyl azide

¹A^'

C_s

1310

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1311

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1312

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1313

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1314

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1315

CH₅N₃

Guanidine

¹A

C₁

1316

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1317

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1318

H₂NCHCHNH₂

diaminoethylene

1319

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1320

CH₆N₃⁺

guanidinium

¹A₁

D₃

1321

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1322

CH₇N₃

triaminomethane

1323

C₄H₈

cyclobutane

¹A₁

D_2d

1324

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1325

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1326

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1327

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1328

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1329

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1330

N(SiH₃)₃

trisilylamine

1331

(CH₃)₃NH⁺

protonated trimethyl amine

1332

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1333

K₂O₂

dipotassium dioxide

1334

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1335

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1336

ONNO

NO dimer

¹A_g

trans C2H

1337

ONNO

NO dimer

¹A₁

cis C2V

1338

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1339

CS₃^--

Carbonotrithioate

1340

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1341

NO₃^-

nitrate anion

¹A₁^'

D_3h

1342

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1343

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1344

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1345

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1346

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1347

SO₃^--

Sulfate dianion

1348

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1349

SeO₃

selenium trioxide

¹A₁^'

D_3h

1350

S₄

Sulfur tetramer

1351

S₄

Sulfur tetramer

1352

S₄

Sulfur tetramer

1353

HCO₃^-

bicarbonate anion

1354

HNO₃

Nitric acid

¹A^'

C_s

1355

HSO₃

Hydroxysulfonyl radical

²A

C₁

1356

NH₂NO₂

nitramide

¹A^'

C_s

1357

C₃H₂O

Propadienal

1358

C₃H₂O

Propadienal

1359

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1360

H₂CO₃

Carbonic acid

¹A₁

C_2v

1361

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1362

H₂SO₃

Sulfurous acid

¹A^'

C_s

1363

C₂H₃NO

Nitrosoethylene

1364

CH₃NCO

methylisocyante

1365

HOCH₂CN

cyanomethanol

1366

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1367

CH₃ONO

Methyl nitrite

¹A^'

C₁

1368

NH₂COOH

Carbamic acid

¹A^'

C_s

1369

NH₂COOH

Carbamic acid

¹A

C₁

1370

H₃BO₃

Boric acid

¹A^'

C_3h

1371

H₃AlO₃

Aluminum hydroxide

1372

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1373

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1374

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1375

C₃H₄O

Methylketene

¹A^'

C_s

1376

CH₂CHCHO

Acrolein

¹A^'

C_s

1377

CH₂CHCHO

Acrolein

1378

NH₂CONH₂

Urea

¹A

C₂

1379

NH₂CONH₂

Urea

¹A^'

C_s

1380

NH₂CONH₂

Urea

¹A₁

C_2v

1381

NH₂CSNH₂

Thiourea

¹A

C₂

1382

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1383

CH₃COOH

Acetic acid

¹A^'

C_s

1384

CH₃OCHO

methyl formate

¹A^'

C_s

1385

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1386

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1387

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1388

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1389

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1390

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1391

CH₂C(OH)NH₂

1-amino vinyl alchohol

1392

CH₃C(OH)=NH

Ethaninidic acid

1393

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1394

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1395

CH₃CONH₂

Acetamide

¹A^'

C₁

1396

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1397

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1398

CH₃CSNH₂

Ethanethioamide

1399

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1400

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1401

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1402

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1403

C₃H₅OH

Cyclopropanol

¹A

C₁

1404

C₃H₆O

2-Propen-1-ol

¹A

C₁

1405

C₃H₆O

Acetone enol

¹A^'

C_s

1406

C₃H₆O

Oxetane

¹A₁

C_2v

1407

C₃H₆O

Oxetane

¹A^'

C_s

1408

C₃H₆O

Propylene oxide

¹A

C₁

1409

CH₃CH₂CHO

Propanal

¹A^'

C_s

1410

CH₃COCH₃

Acetone

¹A₁

C_2v

1411

CH₃COCH₃^-

acetone anion

²A^'

C_s

1412

C₃H₆S

Thietane

¹A^'

C_s

1413

C₃H₆S

Thiirane, methyl-

¹A

C₁

1414

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1415

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1416

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1417

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1418

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1419

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1420

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1421

C₃H₇OH

1-Propanol

¹A^'

C_s

1422

C₃H₇OH

1-Propanol

1423

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1424

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1425

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1426

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1427

Li₂F₂

Lithium fluoride dimer

1428

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1429

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1430

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1431

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1432

FNO₂

Nitryl fluoride

¹A₁

C_2v

1433

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1434

ClNO₂

Nitryl chloride

¹A₁

C_2v

1435

ClONO

chlorine nitrite

¹A^'

CS cis

1436

BrONO

Bromine nitrite

¹A^'

CS trans

1437

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1438

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1439

CF₂O

Carbonic difluoride

¹A₁

C_2v

1440

CF₂O⁺

Carbonic difluoride cation

1441

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1442

CCl₂O

Phosgene

¹A₁

C_2v

1443

Cl₂CS

Thiophosgene

¹A₁

C_2v

1444

COBr₂

Carbonic dibromide

¹A₁

C_2v

1445

BF₃

Borane, trifluoro-

¹A^'

D_3h

1446

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1447

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1448

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1449

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1450

BF₃⁺

boron trifluoride cation

1451

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1452

BClF₂

Chlorodifluoroborane

1453

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1454

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1455

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1456

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1457

BCl₃⁺

Boron Trichloride cation

1458

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1459

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1460

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1461

BBr₃

Boron tribromide

¹A₁^'

D_3h

1462

CF₃

Trifluoromethyl radical

²A₁

C_3v

1463

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1464

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1465

CF₂Cl

difluorochloromethyl radical

1466

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1467

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1468

CFCl₂

dichlorofluoromethyl radical

1469

CCl₃

Trichloromethyl radical

²A₁

C₃

1470

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1471

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1472

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1473

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1474

CBr₃

tribromomethyl radical

1475

FOOF

Perfluoroperoxide

¹A

C₂

1476

ClO₂F

Chloryl fluoride

¹A^'

C_s

1477

F₂SO

Thionyl Fluoride

¹A^'

C_s

1478

ClOOCl

Dichlorine dioxide

¹A

C₂

1479

FSSF

Difluorodisulfane

¹A

C₂

1480

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1481

SOCl₂

thionyl chloride

¹A^'

C_s

1482

SSCl₂

Thiothionyl chloride

1483

SeOCl₂

selenium oxychloride

¹A^'

C_s

1484

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1485

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1486

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1487

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1488

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1489

NCl₃

nitrogen trichloride

¹A₁

C_3v

1490

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1491

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1492

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1493

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1494

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1495

ClSSCl

Disulfur dichloride

¹A

C₂

1496

SF₃

Sulfur trifluoride

²A^'

C_s

1497

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1498

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1499

BrF₃

Bromine trifluoride

¹A₁

C_2v

1500

HClO₃

Chloric Acid

¹A^'

C_s

1501

HClO₃

Chloric Acid

¹A

C₁

1502

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1503

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1504

SiHF₃

trifluorosilane

1505

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1506

CDCl₃

trichloromethane-d

¹A₁

C_3v

1507

CHCl₃

Chloroform

¹A₁

C_3v

1508

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1509

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1510

CHFClBr

fluorochlorobromomethane

¹A

C₁

1511

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1512

CHF₂I

difluoroiodomethane

1513

CHBr₂F

dibromofluoromethane

1514

CHFClI

fluorochloroiodomethane

1515

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1516

CHBr₃

bromoform

¹A₁

C_3v

1517

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1518

AsF₃H⁺

Arsenic trifluoride, protonated

1519

C₂H₂F₂

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

¹A_g

C_2h

1520

C₂H₂F₂

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

¹A₁

C_2v

1521

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1522

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1523

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1524

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1525

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1526

CHClCHCl

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

¹A_g

C_2h

1527

CHClCHCl

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

¹A₁

C_2v

1528

CHBrCHBr

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

1529

CHBrCHBr

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

1530

CH₃COF

Acetyl fluoride

¹A^'

NULL

1531

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1532

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1533

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1534

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1535

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1536

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1537

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1538

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1539

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1540

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1541

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1542

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1543

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1544

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1545

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1546

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1547

CH₂CHCH₂F

Allyl Fluoride

1548

CH₂CHCH₂F

Allyl Fluoride

1549

CH₃CHCHF

trans-1-Fluoro-1-propene

1550

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1551

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1552

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1553

CH₂FCH₂OH

2-fluoroethanol

1554

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1555

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1556

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1557

CH₂FCH₂CH₃

1-Fluoropropane

1558

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1559

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1560

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1561

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1562

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1563

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1564

B₅H₉

pentaborane9

1565

C₅H₄

pentatetraene

1566

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1567

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1568

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1569

C₅H₆

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

¹A^'

C_s

1570

C₅H₆

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

¹A^'

C_s

1571

C₅H₆

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

¹A^'

C_s

1572

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1573

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1574

C₅H₆

Propellane

¹A₁

D_3h

1575

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1576

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1577

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1578

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1579

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1580

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1581

C₅H₈

1,4-Pentadiene

¹A

C₂

1582

C₅H₈

1-pentyne

¹A^'

C_s

1583

C₅H₈

2,3-Pentadiene

¹A

C₁

1584

C₅H₈

Bicyclo[1.1.1]pentane

1585

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1586

C₅H₈

Cyclopentene

¹A^'

C_s

1587

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1588

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1589

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1590

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1591

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1592

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1593

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1594

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1595

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1596

C₅H₁₂

Pentane

¹A₁

C_2v

1597

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1598

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1599

C₃H₂N₂

Malononitrile

¹A₁

C_s

1600

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1601

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1602

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1603

C₄H₄N

pyrrolide radical

²A₂

C_2v

1604

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1605

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1606

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1607

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1608

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1609

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1610

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1611

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1612

C₄H₅N

Pyrrole

¹A₁

C_2v

1613

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1614

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1615

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1616

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1617

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1618

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1619

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1620

C₅H₈

Spiropentane

¹A₁

D_2d

1621

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1622

C₄H₉N

Pyrrolidine

¹A^'

C_s

1623

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1624

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1625

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1626

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1627

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1628

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1629

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1630

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1631

B₂O₃

diboron trioxide

1632

B₂O₃

diboron trioxide

1633

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1634

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1635

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1636

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1637

HOONO₂

peroxy nitric acid

¹A

C₁

1638

HSO₄^-

bisulfate anion

¹A^'

C_s

1639

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1640

CHOCOOH

oxo acetic acid

¹A^'

C_s

1641

CHOOCHO

diformyl ether

1642

H₂SO₄

Sulfuric acid

¹A

C₁

1643

H₂SeO₄

Selenic acid

¹A

C₂

1644

C₃H₃NO

Isoxazole

¹A^'

C_s

1645

C₃H₃NO

Oxazole

¹A^'

C_s

1646

C₃H₃NS

Thiazole

1647

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1648

H₃PO₄

Phosphoric Acid

¹A

C₃

1649

C₄H₄O

Furan

¹A₁

C₂

1650

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1651

C₄H₄S

Thiophene

¹A₁

C_2v

1652

C₄H₄Se

selenophene

1653

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1654

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1655

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1656

HOCHCCHOH

allenediol

¹A

C₂

1657

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1658

C₂H₄O₃

trioxolane124

¹A

C₂

1659

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1660

CH₂CHCONH₂

Acrylamide

¹A

C_s

1661

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1662

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1663

H₂NCH₂COOH

Glycine

¹A^'

C_s

1664

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1665

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1666

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1667

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1668

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1669

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1670

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1671

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1672

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1673

CH₂CHSCHCH₂

Divinyl sulfide

1674

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1675

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1676

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1677

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1678

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1679

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1680

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1681

C₃H₇NO

dimethylformamide

¹A^'

C_s

1682

C₃H₇NO

Propanamide

¹A^'

C₁

1683

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1684

C₄H₈O

Cyclobutanol

¹A^'

C₁

1685

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1686

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1687

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1688

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1689

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1690

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1691

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1692

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1693

C₃H₈O₂

Propylene glycol

¹A

C₁

1694

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1695

C₄H₁₀O

1-Butanol

¹A^'

C_s

1696

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1697

C₄H₁₀O

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

¹A

C₁

1698

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1699

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1700

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1701

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1702

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1703

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1704

C₄H₉SH

1-Butanethiol

1705

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1706

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1707

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1708

FNO₃

Fluorine nitrate

¹A^'

C_s

1709

ClONO₂

Chlorine nitrate

¹A^'

C_s

1710

BrONO₂

Bromine nitrate

¹A^'

C_s

1711

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1712

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1713

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1714

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1715

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1716

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1717

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1718

CF₄

Carbon tetrafluoride

¹A₁

T_d

1719

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1720

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1721

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1722

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1723

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1724

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1725

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1726

CCl₄

Carbon tetrachloride

¹A₁

T_d

1727

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1728

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1729

CBrCl₂F

bromodichlorofluoromethane

1730

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1731

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1732

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1733

CBr₂ClF

dibromochlorofluoromethane

1734

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1735

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1736

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1737

CBr₄

Carbon tetrabromide

¹A₁

T_d

1738

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1739

GeBr₄

Germanium tetrabromide

1740

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1741

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1742

SeF₄

Selenium tetrafluoride

1743

SCl₄

Sulfur tetrachloride

1744

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1745

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1746

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1747

HClO₄

perchloric acid

¹A

C_s

1748

HSO₃F

Fluorosulfonic acid

¹A

C₁

1749

CF₃OH

trifluoromethanol

¹A^'

C_s

1750

CH₂ClCCCl

1,3-dichloropropyne

1751

CHCl₂CCH

3,3-dichloropropyne

1752

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1753

CHCl₂CHO

dichloroacetaldehyde

1754

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1755

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1756

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1757

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1758

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1759

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1760

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1761

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1762

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1763

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1764

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1765

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1766

CH₂FCH₂CH₂F

1,3-difluoropropane

1767

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1768

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1769

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1770

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1771

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1772

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1773

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1774

CH₃CClCHCH₃

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

¹A^'

C_s

1775

CH₃CClCHCH₃

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

¹A^'

C_s

1776

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1777

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1778

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1779

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1780

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1781

C₂H₂N₂O

Furazan

1782

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1783

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1784

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1785

C₆H₄

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

¹A_g

C_s

1786

C₆H₄

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

¹A₁

C_2v

1787

C₆H₄

Benzyne

¹A₁

C_2v

1788

C₆H₅

phenyl

²A₁

C_2v

1789

C₆H₅^-

phenyl anion

¹A₁

C_2v

1790

C₆H₆

Prismane

1791

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1792

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1793

C₆H₆

Benzene

¹A_1g

D_6h

1794

C₆H₆

Benzvalene

¹A₁

C_2v

1795

C₆H₆

Dewar Benzene

1796

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1797

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1798

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1799

C₆H₈

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

¹A_g

C_s

1800

C₆H₈

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

¹A^'

C_2h

1801

C₆H₈

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

¹A₁

C_2v

1802

C₆H₈

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

¹A₁

C_2v

1803

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1804

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1805

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1806

C₆H₈

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

¹A_g

D_2h

1807

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1808

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1809

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1810

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1811

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1812

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1813

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1814

C₆H₁₀

1-Hexyne

¹A^'

C_s

1815

C₆H₁₀

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

¹A_g

C_2h

1816

C₆H₁₀

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

¹A^'

C_s

1817

C₆H₁₀

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

¹A^'

C_s

1818

C₆H₁₀

2-Hexyne

¹A^'

C₁

1819

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1820

C₆H₁₀

cyclohexene

¹A

C₂

1821

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1822

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1823

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1824

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1825

C₆H₁₂

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

¹A^'

C_s

1826

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1827

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1828

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1829

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1830

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1831

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1832

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1833

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1834

C₆H₁₂

Cyclohexane

¹A

twist boat

1835

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1836

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1837

C₆H₁₂

hex-1-ene

¹A^'

C_s

1838

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1839

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1840

C₆H₁₄

Hexane

¹A_g

C_2h

1841

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1842

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1843

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1844

N₃P₃

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

1845

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1846

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1847

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1848

CH₃N₅

5-Aminotetrazole

¹A

C₁

1849

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1850

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1851

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1852

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1853

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1854

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1855

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1856

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1857

C₅H₅N

Pyridine

¹A₁

C_2v

1858

B₃N₃H₆

borazine

¹A₁^'

D_3h

1859

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1860

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1861

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1862

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1863

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1864

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1865

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1866

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1867

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1868

C₅H₉N

Pentanenitrile

¹A^'

C_s

1869

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1870

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1871

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1872

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1873

C₅H₁₁N

Piperidine

¹A^'

NH axial

1874

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1875

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1876

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1877

C₂O₄^--

oxalate anion

¹A₁

D_2d

1878

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1879

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1880

C₃H₂O₃

vinylene carbonate

1881

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1882

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1883

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1884

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1885

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1886

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1887

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1888

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1889

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1890

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1891

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1892

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1893

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1894

C₄H₅NS

4-Methylthiazole

¹A

C₁

1895

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1896

C₅H₆O

2H-Pyran

1897

C₅H₆O

2-methylfuran

¹A^'

C_s

1898

C₅H₆O

3-Methylfuran

¹A^'

C_s

1899

C₅H₆O

Pentadienal

1900

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1901

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1902

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1903

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1904

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1905

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1906

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1907

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1908

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1909

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1910

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1911

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1912

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1913

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1914

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1915

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1916

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1917

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1918

C₄H₇NO

Methacrylamide

¹A

C₁

1919

C₄H₇NO

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

¹A^'

C₁

1920

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1921

C₃H₇ONO

Propyl nitrite

¹A

C₁

1922

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1923

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1924

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1925

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1926

NH₂COOC₂H₅

Urethane

¹A

C₁

1927

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1928

C₅H₈O

Cyclopentanone

¹A

C₂

1929

C₅H₈O

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

¹A

C₁

1930

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1931

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1932

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1933

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1934

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1935

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1936

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1937

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1938

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1939

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1940

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1941

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1942

C₄H₉NO

Butanamide

¹A

C₁

1943

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1944

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1945

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1946

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1947

C₅H₁₀O

2-Pentanone

¹A

C₁

1948

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1949

C₅H₁₀O

Cyclopentanol

¹A

C₁

1950

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1951

C₅H₁₀O

Pentanal

¹A^'

C₁

1952

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1953

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1954

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1955

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1956

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1957

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1958

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1959

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1960

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1961

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1962

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1963

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1964

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1965

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1966

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1967

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1968

C₅H₁₂O

2-Pentanol

¹A

C₁

1969

C₅H₁₂O

3-Pentanol

¹A

C₁

1970

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1971

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1972

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1973

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1974

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1975

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1976

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

1977

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1978

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1979

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1980

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1981

C₅H₁₂S

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

¹A^'

C₁

1982

C₄F₂

difluorobutadiyne

1983

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1984

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1985

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1986

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1987

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1988

C₂ClF₃

Ethene, chlorotrifluoro-

1989

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1990

CFClCClF

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

¹A_G

C_2h

1991

CFClCFCl

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

¹A₁

C_2v

1992

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1993

C₂Br₄

tetrabromoethene

1994

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1995

SiF₅^-

silicon pentafluoride anion

1996

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1997

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1998

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1999

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2000

SF₅

Sulfur pentafluoride

²A₁

C_4v

2001

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2002

BrF₅

bromine pentafluoride

¹A₁

C_4v

2003

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2004

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2005

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2006

CHFClCHClF

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

¹A_G

C_i

2007

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2008

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2009

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2010

CHFClCHFCl

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

¹A

C₂

2011

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2012

CHCl₂CHCl₂

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

2013

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2014

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2015

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2016

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2017

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2018

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2019

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2020

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2021

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2022

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2023

C₄H₈Cl₂

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

¹A_g

C_i

2024

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2025

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2026

C₄H₈O₂

Butanoic acid

¹A

C₁

2027

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2028

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2029

C₆H₅CH₃

toluene

¹A^'

C_s

2030

C₇H₈

Norbornadiene

¹A₁

C_2v

2031

C₇H₁₂

Norbornane

¹A₁

C_2v

2032

C₇H₁₄

cycloheptane

¹A

C₂

2033

C₇H₁₆

2-methylhexane

¹A

C₁

2034

C₇H₁₆

3-methylhexane

¹A

C₁

2035

C₇H₁₆

heptane

¹A₁

C_2v

2036

CH(CN)₃

tricyanomethane

2037

HN=C=C(CN)₂

Dicyanoketenimine

2038

C₆H₅NH₂

aniline

¹A^'

C_s

2039

C₆H₁₃N

cyclohexanamine

¹A

C₁

2040

C₆H₁₅N

triethylamine

¹A

C₃

2041

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2042

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2043

C₅H₄O₂

furfural

¹A^'

OCCO cis

2044

C₅H₄O₂

furfural

¹A^'

OCCO trans

2045

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

2046

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

2047

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

2048

C₅H₅NO

2-Pyridinol

¹A^'

C_s

2049

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

2050

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

2051

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

2052

C₅H₅NO

3-Pyridinol

¹A^'

C_s

2053

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

2054

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

2055

C₅H₅NO

4-Pyridinol

¹A^'

C_s

2056

C₆H₅OH

phenol

¹A^'

C_s

2057

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2058

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2059

C₅H₈O₂

Acetylacetone

¹A

C₂

2060

C₇H₁₀

Norbornene

2061

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2062

C₆H₁₂O

Oxepane

2063

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2064

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2065

F₂CCCF₂

tetrafluoroallene

2066

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2067

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2068

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2069

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2070

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2071

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2072

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2073

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2074

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2075

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2076

C₆H₅Br

bromobenzene

¹A₁

C_2v

2077

C₈H₆

Calicene

¹A₁

C_2v

2078

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2079

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2080

C₈H₆

Pentalene

¹A_g

C_2h

2081

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2082

C₈H₈

cubane

¹A_1G

O_h

2083

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2084

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2085

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2086

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2087

C₈H₁₆

cyclooctane

¹A₁

D_4d

2088

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2089

C₈H₁₈

Octane

¹A_G

C_2h

2090

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2091

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2092

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2093

S₄N₄

Tetrasulfur tetranitride

2094

S₈

Octasulfur

¹A₁

D_4d

2095

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2096

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2097

C₆H₅OCH₃

Anisole

¹A^'

C_s

2098

C₅H₉NO₂

Proline

¹A

C₁

2099

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2100

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2101

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2102

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2103

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2104

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2105

CF₂ClCF₂Cl

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

¹A_g

C_2h

2106

CF₂ClCFCl₂

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

¹A

C₁

2107

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2108

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2109

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2110

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2111

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2112

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2113

C₆H₄Cl₂

1,4-dichlorobenzene

2114

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2115

C₉H₈

Indene

¹A^'

C_s

2116

C₉H₈

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

¹A₁

D_2d

2117

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2118

C₉H₂₀

Nonane

¹A₁

C_2v

2119

C(CN)₄

tetracyanomethane

¹A₁

T_d

2120

C₅H₄N₄

purine

¹A

C_s

2121

C₈H₇N

Indole

¹A^'

C_s

2122

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2123

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2124

C₆H₅COOH

benzoic acid

¹A^'

C_s

2125

CH₃COC₆H₅

acetophenone

¹A

C₁

2126

C₃Cl₃N₃

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

¹A₁^'

D_3h

2127

C₃F₆

hexafluoropropene

2128

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2129

C₈H₁₈O

1-Octanol

2130

C₁₀H₈

Azulene

¹A₁

C_2v

2131

C₁₀H₈

naphthalene

¹A_g

D_2h

2132

C₁₀H₁₀

bullvalene

2133

C₁₀H₁₆

adamantane

¹A₁

T_d

2134

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2135

C₁₀H₂₂

Decane

¹A_G

C_2h

2136

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2137

C₄F₆

perfluorobutadiene

¹A

C₂

2138

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2139

C₃F₈

perfluoropropane

¹A₁

C_2v

2140

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2141

C₁₂H₈

biphenylene

¹A_g

D_2h

2142

C₁₂H₁₀

Heptalene

¹A

C₂

2143

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2144

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2145

S₂F₁₀

disulphur decafluoride

2146

C₁₃H₁₀

Fluorene

2147

C₁₄H₁₄

Bibenzyl

¹A

C₂

2148

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2149

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2150

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2151

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2152

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2153

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H₃⁺	hydrogen trimer cation	h3+
5	HeH	Helium hydride	heh
6	Na⁺	Sodium atom cation	na+
7	Cu	Copper atom	cu
8	NaH⁺	sodium hydride cation	nah+
9	Zn^-	Zinc atom anion	zn-
10	Zn⁺	Zinc atom cation	zn+
11	AlH₄^-	Aluminum tetrahydride anion	alh4-
12	Ti^-	Titanium atom anion	ti-
13	Ti⁺	Titanium atom cation	ti+
14	Sn	Tin atom	sn
15	Sn⁺	Tin cation	sn+
16	SnH₄	Stannane	snh4
17	Sb	Antimony atom	sb
18	SbH	Antimony monohydride	sbh
19	SbH₃	Stibine	sbh3
20	Cr	Chromium atom	cr
21	Te	Tellurium atom	te
22	Te⁺	Tellurium atom cation	te+
23	TeH	Telluryl radical	teh
24	H₂Te	Hydrogen Telluride	h2te
25	Mn	Manganese atom	mn
26	I	Iodine atom	iodine
27	I^-	Iodine atom anion	iodine-
28	I⁺	Iodine atom cation	iodine+
29	HI⁺	Hydrogen iodide cation	hi+
30	H₂F⁺	dihydrogen fluoride cation	h2f+
31	H₂I⁺	Iodonium	h2i+
32	Fe	Iron atom	fe
33	Xe	Xenon atom	xe
34	XeH⁺	Xenon, protonated	xeh+
35	Co	Cobalt atom	cobalt
36	Ni	Nickel atom	ni
37	NaLi⁺	lithium sodium cation	lina+
38	Na₂⁺	sodium diatomic cation	na2+
39	Cu₂	Copper diatomic	cu2
40	CuCH₃	monomethyl copper	cuch3
41	TiN	Titanium mononitride	tin
42	SbN	Antimony nitride	sbn
43	LiO⁺	lithium oxide cation	lio+
44	NaO⁺	sodium oxide cation	nao+
45	KO⁺	Potassium monoxide cation	ko+
46	TeO	Tellurium monoxide	teo
47	Te₂	Tellurium diatomic	te2
48	CaOH	Calcium monohydroxide	caoh
49	H₂ONH₃	Water Ammonia Dimer	h2onh3
50	KF	Potassium Fluoride	kf
51	NaCl⁺	sodium chloride cation	nacl+
52	KCl	Potassium Chloride	kcl
53	NaBr^-	sodium bromide anion	nabr-
54	NaBr⁺	sodium bromide cation	nabr+
55	KBr	Potassium Bromide	kbr
56	LiI	Lithium Iodide	lii
57	NaI	Sodium Iodide	nai
58	KI	Potassium Iodide	ki
59	MgCl⁺	magnesium monochloride cation	mgcl+
60	ZnF^-	Zinc monofluoride anion	znf-
61	ZnF⁺	Zinc monofluoride cation	znf+
62	AlI	Aluminum monoiodide	ali
63	SbF	Antimony monofluoride	sbf
64	SbCl	Antimony monochloride	sbcl
65	IO	Iodine monoxide	io
66	IF	Iodine monofluoride	if
67	ICl	Iodine monochloride	icl
68	IBr	Iodine monobromide	ibr
69	I₂	Iodine diatomic	i2
70	I₂⁺	Iodine diatomic cation	i2+
71	HOI	Hypoiodous acid	hoi
72	FHF	Hydrogen difluoride	fhf
73	H₂F₂	Hydrogen fluoride dimer	h2f2
74	SiH₃I	Silyl Iodide	sih3i
75	CuCN	Copper cyanide	cucn
76	N₃^-	azide anion	n3-
77	HCNN	diazomethyl radical	hcnn
78	NH₂BHNH₂	diaminoborane	nh2bhnh2
79	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
80	SCN^-	thiocyanide anion	scn-
81	SCTe	Carbon sulfide Telluride	scte
82	TeO₂	Tellurium Dioxide	teo2
83	CS₂H⁺	Carbon disulfide, protonated	cs2h+
84	HCO₂^-	formate anion	hco2-
85	HNNO	nitrosoazane	hnno
86	CH₃CO^-	Acetyl anion	ch3co-
87	CH₃OO	methylperoxy radical	ch3oo
88	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
89	ICN	Cyanogen iodide	icn
90	CaF₂	Calcium difluoride	caf2
91	INO	Nitrosyl iodide	ino
92	I₃^-	triiodide	i3-
93	CH₂ClI	chloroiodomethane	ch2cli
94	CH₂BrI	bromoiodomethane	ch2bri
95	CH₂CHF⁺	fluoroethene cation	ch2chf+
96	C₂H₃I	Vinyl iodide	c2h3i
97	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
98	C₂H₅I	Ethyl iodide	c2h5i
99	XeF₂	Xenon difluoride	xef2
100	B(CH₃)₃	trimethylborane	bme3
101	SiH(CH₃)₃	trimethylsilane	trimsi
102	HCCCN	Cyanoacetylene	hcccn
103	C₃H₇N	Azetidine	azet
104	As(CH₃)₃	trimethyl arsine	tmas
105	Li₂O₂	dilithium dioxide	li2o2
106	CO₃^--	carbonate	co3--
107	TeO₃	Tellurium trioxide	teo3
108	C₂H₂CO	cyclopropenone	c2h2co
109	HCCCHO	2-propynal	hcccho
110	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
111	H₂CS₃	thiocarbonic acid	h2cs3
112	CH₃COO^-	acetate anion	ch3coo-
113	C₃H₄O	allenol	c9000071
114	NH₂CONH₂⁺	Urea cation	urea+
115	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
116	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
117	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
118	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
119	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
120	Na₂F₂	Sodium Fluoride Dimer	na2f2
121	AlBr₃	Aluminum Bromide	albr3
122	ClO₃	Chlorine trioxide	clo3
123	ClO₃^-	chlorate anion	clo3-
124	BrO₃^-	Bromate anion	bro3-
125	SbF₃	Antimony Trifluoride	sbf3
126	SbCl₃	Antimony Trichloride	sbcl3
127	AsBr₃	Arsenic tribromide	asbr3
128	NI₃	Nitrogen triiodide	ni3
129	PI₃	Phosphorus triiodide	pi3
130	IF₃	iodone trifluoride	if3
131	CHCl₂I	dichloroiodomethane	chcl2i
132	CHI₃	Iodoform	chi3
133	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
134	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
135	CH₂CFCH₃	2-fluoropropene	2fpro
136	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
137	C₅H₇	1,3-pentadienyl radical	pdyl
138	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
139	Si(CH₃)₄	tetramethylsilane	tms
140	C₂H₃N₃	1H-1,2,4-Triazole	c288880
141	C₄H₅N	2H-pyrrole	pyrrole2
142	C₄H₅N	3H-pyrrole	pyrrole3
143	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
144	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
145	PO₄^---	phosphate	po4---
146	SO₄^--	sulfate	so4--
147	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
148	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
149	C₄H₄O⁺	Furan cation	furan+
150	C₃H₄O₂	propanedial	propanedial
151	C₃H₄O₂	propenalol	propenalol
152	C₄H₆O	cis-2-butenal	butenal2c
153	C₄H₆O	Furan, 2,5-dihydro-	furan25h
154	C₄H₈O	Furan, tetrahydro-	thf
155	C₄H₁₀O⁺	1-Butanol cation	butanol1+
156	ClO₄^-	perchlorate anion	clo4-
157	BF₄^-	tetrafluoroboron anion	bf4-
158	CCl₄⁺	Carbon tetrachloride cation	ccl4+
159	CF₃I	trifluoroiodomethane	cf3i
160	CCl₃I	trichloroiodomethane	ccl3i
161	CFClBrI	fluorochlorobromoiodomethane	cfclbri
162	CF₂I₂	difluorodiiodomethane	cf2i2
163	CCl₂I₂	dichlorodiiodomethane	ccl2i2
164	CBr₃I	tribromoiododmethane	cbr3i
165	CI₄	tetraiodomethane	ci4
166	SiI₄	silicon tetraiodide	sii4
167	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
168	CHClCCHCl	1,3-dichloroallene	chclcchcl
169	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
170	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
171	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
172	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
173	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
174	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
175	C₄H₉F	1-fluorobutane	butaf1
176	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
177	XeF₄	Xenon tetrafluoride	xef4
178	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
179	C₆H₆⁺	Benzene cation	c6h6+
180	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
181	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
182	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
183	C₆H₁₂	3-methylenepentane	c760214
184	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
185	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
186	C₅H₅N	E-2,4-pentadienenitrile	bdcn
187	C₆H₆	Fulvene	fulvene
188	Li₂CO₃	Lithium Carbonate	li2co3
189	C₄H₄O₂	2(5H)-Furanone	furanone
190	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
191	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
192	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
193	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
194	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
195	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
196	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
197	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
198	C₂FCl₃	fluorotrichloroethene	c2fcl3
199	SbCl₅	Antimony pentachloride	sbcl5
200	IF₅	pentafluoroiodine	if5
201	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
202	C₆H₅CH₂	benzyl radical	benzyl
203	C₇H₈	cycloheptatriene	cht
204	C₇H₈	Quadricyclane	qucy
205	C₆H₇N	2-Methylpyridine	mp
206	N₂O₅	Dinitrogen pentoxide	n2o5
207	C₆H₆O	2,4-Cyclohexadienone	c24599573
208	C₆H₅SH	Benzenethiol	phsh
209	C₄H₈O₂S	Sulfolane	sulfolane
210	CH(C₂H₃)₃	trivinyl methane	tvm
211	C₆H₁₂O	hexanal	c6h12o
212	CF₃COCl	trifluoroacetyl chloride	cf3cocl
213	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
214	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
215	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
216	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
217	CH₃C₆H₄CH₃	meta-xylene	mxylene
218	CH₃C₆H₄CH₃	paraxylene	pxylene
219	C₄O₄^--	squarate dianion	c4o4--
220	C₄H₄N₂O₂	Uracil	uracil
221	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
222	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
223	IF₇	Iodine heptafluoride	if7
224	C₆H₄F₂	metadifluorobenzene	mdfb
225	Fe(CO)₅	Iron pentacarbonyl	ipc
226	Fe(C₅H₅)₂	ferrocene	fecp2
227	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
228	C₁₂H₈	Acenaphthylene	acenaph
229	C₁₂H₁₀	biphenyl	biphenyl
230	C₁₄H₁₀	Anthracene	anth
231	C₁₄H₁₀	Phenanthrene	phenanthrene
232	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H₃⁺

hydrogen trimer cation

h3+

HeH

Helium hydride

heh

Na⁺

Sodium atom cation

na+

Copper atom

NaH⁺

sodium hydride cation

nah+

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

AlH₄^-

Aluminum tetrahydride anion

alh4-

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+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

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

NaLi⁺

lithium sodium cation

lina+

Na₂⁺

sodium diatomic cation

na2+

Cu₂

Copper diatomic

cu2

CuCH₃

monomethyl copper

cuch3

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

LiO⁺

lithium oxide cation

lio+

NaO⁺

sodium oxide cation

nao+

KO⁺

Potassium monoxide cation

ko+

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

CaOH

Calcium monohydroxide

caoh

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Fluoride

NaCl⁺

sodium chloride cation

nacl+

KCl

Potassium Chloride

kcl

NaBr^-

sodium bromide anion

nabr-

NaBr⁺

sodium bromide cation

nabr+

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

MgCl⁺

magnesium monochloride cation

mgcl+

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

SiH₃I

Silyl Iodide

sih3i

CuCN

Copper cyanide

cucn

N₃^-

azide anion

n3-

HCNN

diazomethyl radical

hcnn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

SCN^-

thiocyanide anion

scn-

SCTe

Carbon sulfide Telluride

scte

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HCO₂^-

formate anion

hco2-

HNNO

nitrosoazane

hnno

CH₃CO^-

Acetyl anion

ch3co-

CH₃OO

methylperoxy radical

ch3oo

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

ICN

Cyanogen iodide

icn

CaF₂

Calcium difluoride

caf2

INO

Nitrosyl iodide

ino

I₃^-

triiodide

i3-

CH₂ClI

chloroiodomethane

ch2cli

CH₂BrI

bromoiodomethane

ch2bri

CH₂CHF⁺

fluoroethene cation

ch2chf+

C₂H₃I

Vinyl iodide

c2h3i

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

C₂H₅I

Ethyl iodide

c2h5i

XeF₂

Xenon difluoride

xef2

100

B(CH₃)₃

trimethylborane

bme3

101

SiH(CH₃)₃

trimethylsilane

trimsi

102

HCCCN

Cyanoacetylene

hcccn

103

C₃H₇N

Azetidine

azet

104

As(CH₃)₃

trimethyl arsine

tmas

105

Li₂O₂

dilithium dioxide

li2o2

106

CO₃^--

carbonate

co3--

107

TeO₃

Tellurium trioxide

teo3

108

C₂H₂CO

cyclopropenone

c2h2co

109

HCCCHO

2-propynal

hcccho

110

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

111

H₂CS₃

thiocarbonic acid

h2cs3

112

CH₃COO^-

acetate anion

ch3coo-

113

C₃H₄O

allenol

c9000071

114

NH₂CONH₂⁺

Urea cation

urea+

115

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

116

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

117

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

118

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

119

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

120

Na₂F₂

Sodium Fluoride Dimer

na2f2

121

AlBr₃

Aluminum Bromide

albr3

122

ClO₃

Chlorine trioxide

clo3

123

ClO₃^-

chlorate anion

clo3-

124

BrO₃^-

Bromate anion

bro3-

125

SbF₃

Antimony Trifluoride

sbf3

126

SbCl₃

Antimony Trichloride

sbcl3

127

AsBr₃

Arsenic tribromide

asbr3

128

NI₃

Nitrogen triiodide

ni3

129

PI₃

Phosphorus triiodide

pi3

130

IF₃

iodone trifluoride

if3

131

CHCl₂I

dichloroiodomethane

chcl2i

132

CHI₃

Iodoform

chi3

133

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

134

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

135

CH₂CFCH₃

2-fluoropropene

2fpro

136

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

137

C₅H₇

1,3-pentadienyl radical

pdyl

138

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

139

Si(CH₃)₄

tetramethylsilane

tms

140

C₂H₃N₃

1H-1,2,4-Triazole

c288880

141

C₄H₅N

2H-pyrrole

pyrrole2

142

C₄H₅N

3H-pyrrole

pyrrole3

143

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

144

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

145

PO₄^---

phosphate

po4---

146

SO₄^--

sulfate

so4--

147

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

148

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

149

C₄H₄O⁺

Furan cation

furan+

150

C₃H₄O₂

propanedial

151

C₃H₄O₂

propenalol

152

C₄H₆O

cis-2-butenal

butenal2c

153

C₄H₆O

Furan, 2,5-dihydro-

furan25h

154

C₄H₈O

Furan, tetrahydro-

thf

155

C₄H₁₀O⁺

1-Butanol cation

butanol1+

156

ClO₄^-

perchlorate anion

clo4-

157

BF₄^-

tetrafluoroboron anion

bf4-

158

CCl₄⁺

Carbon tetrachloride cation

ccl4+

159

CF₃I

trifluoroiodomethane

cf3i

160

CCl₃I

trichloroiodomethane

ccl3i

161

CFClBrI

fluorochlorobromoiodomethane

cfclbri

162

CF₂I₂

difluorodiiodomethane

cf2i2

163

CCl₂I₂

dichlorodiiodomethane

ccl2i2

164

CBr₃I

tribromoiododmethane

cbr3i

165

CI₄

tetraiodomethane

ci4

166

SiI₄

silicon tetraiodide

sii4

167

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

168

CHClCCHCl

1,3-dichloroallene

chclcchcl

169

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

170

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

171

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

172

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

173

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

174

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

175

C₄H₉F

1-fluorobutane

butaf1

176

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

177

XeF₄

Xenon tetrafluoride

xef4

178

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

179

C₆H₆⁺

Benzene cation

c6h6+

180

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

181

C₆H₁₂

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

dmcb12t

182

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

183

C₆H₁₂

3-methylenepentane

c760214

184

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

185

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

186

C₅H₅N

E-2,4-pentadienenitrile

bdcn

187

C₆H₆

Fulvene

fulvene

188

Li₂CO₃

Lithium Carbonate

li2co3

189

C₄H₄O₂

2(5H)-Furanone

furanone

190

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

191

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

192

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

193

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

194

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

195

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

196

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

197

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

198

C₂FCl₃

fluorotrichloroethene

c2fcl3

199

SbCl₅

Antimony pentachloride

sbcl5

200

IF₅

pentafluoroiodine

if5

201

C₄H₈Cl₂

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

c2211678

202

C₆H₅CH₂

benzyl radical

benzyl

203

C₇H₈

cycloheptatriene

cht

204

C₇H₈

Quadricyclane

qucy

205

C₆H₇N

2-Methylpyridine

206

N₂O₅

Dinitrogen pentoxide

n2o5

207

C₆H₆O

2,4-Cyclohexadienone

c24599573

208

C₆H₅SH

Benzenethiol

phsh

209

C₄H₈O₂S

Sulfolane

sulfolane

210

CH(C₂H₃)₃

trivinyl methane

tvm

211

C₆H₁₂O

hexanal

c6h12o

212

CF₃COCl

trifluoroacetyl chloride

cf3cocl

213

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

214

CF₃CHCl₂

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

cf3chcl2

215

CHCl₂CClF₂

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

chcl2cclf2

216

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

217

CH₃C₆H₄CH₃

meta-xylene

mxylene

218

CH₃C₆H₄CH₃

paraxylene

pxylene

219

C₄O₄^--

squarate dianion

c4o4--

220

C₄H₄N₂O₂

Uracil

uracil

221

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

222

CF₃CCl₃

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

cf3ccl3

223

IF₇

Iodine heptafluoride

if7

224

C₆H₄F₂

metadifluorobenzene

mdfb

225

Fe(CO)₅

Iron pentacarbonyl

ipc

226

Fe(C₅H₅)₂

ferrocene

fecp2

227

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

228

C₁₂H₈

Acenaphthylene

acenaph

229

C₁₂H₁₀

biphenyl

230

C₁₄H₁₀

Anthracene

anth

231

C₁₄H₁₀

Phenanthrene

phenanthrene

232

C₁₈H₁₂

Tetracene

tetracene

	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