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 PBE1PBE /6-31G*

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	D₂	Deuterium diatomic	¹Σ_g	D_∞h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	HD	Deuterium hydride	¹Σ_g	D_∞h
8	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
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	²Σ	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	²S	K_h
19	Na^-	Sodium atom anion	¹S	K_h
20	Na⁺	Sodium atom cation	¹S	K_h
21	K	Potassium atom	²S	K_h
22	K^-	Potassium atom anion	¹S	K_h
23	K⁺	Potassium atom cation	¹S	K_h
24	Cu	Copper atom	²S	K_h
25	Cu^-	Copper atom anion	¹S	K_h
26	Cu⁺	Copper atom cation	¹S	K_h
27	LiH	Lithium Hydride	¹Σ	C_∞v
28	LiH^-	lithium hydride anion	²Σ	C_∞v
29	LiH⁺	lithium hydride cation	²Σ	C_∞v
30	NaH	sodium hydride	¹Σ	C_∞v
31	NaH^-	sodium hydride anion	²Σ	C_∞v
32	NaH⁺	sodium hydride cation	²Σ	C_∞v
33	KH	Potassium hydride	¹Σ	C_∞v
34	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
35	CuH	Copper monohydride	¹Σ	C_∞v
36	Be	Beryllium atom	¹S	K_h
37	Be^-	Beryllium atom anion	²P	K_h
38	Be⁺	Beryllium atom cation	²S	K_h
39	Mg	Magnesium atom	¹S	K_h
40	Mg^-	Magnesium atom anion	²P	K_h
41	Mg⁺	Magnesium atom cation	²S	K_h
42	Ca	Calcium atom	¹S	K_h
43	Ca^-	Calcium atom anion	²D	K_h
44	Ca⁺	Calcium atom cation	²S	K_h
45	Zn	Zinc atom	¹S	K_h
46	BeH	beryllium monohydride	²Σ	C_∞v
47	BeH^-	berylium monohydride anion	¹Σ	C_∞v
48	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
49	MgH	magnesium monohydride	²Σ	C_∞v
50	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
51	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
52	CaH	Calcium monohydride	²Σ	C_∞v
53	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
54	TiH	Titanium monohydride	⁴Φ	C_∞v
55	ZnH	Zinc monohydride	²Σ	C_∞v
56	ZnH⁺	Zinc, protonated
57	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
58	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
59	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
60	BeH₂⁺	Beryllium dihydride cation
61	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
62	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
63	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
64	B	Boron atom	²P	K_h
65	B	Boron atom	⁴P	K_h
66	B^-	Boron atom anion	³P	K_h
67	B⁺	Boron atom cation	¹S	K_h
68	Al	Aluminum atom	²P	K_h
69	Al^-	Aluminum atom anion	³P	K_h
70	Al^-	Aluminum atom anion	¹D	K_h
71	Al⁺	Aluminum atom cation	¹S	K_h
72	Sc	Scandium atom	²D	K_h
73	Sc⁺	Scandium cation	³D	K_h
74	Ga	Gallium atom	²P
75	Ga^-	Gallium atom anion	³P	O_h
76	Ga⁺	Gallium atom cation	¹S
77	BH	Boron monohydride	¹Σ	C_∞v
78	BH	Boron monohydride	³Π	C_∞v
79	BH^-	boron monohydride anion	²Π	C_∞v
80	BH^-	boron monohydride anion	⁴Σ	C_∞v
81	BH⁺	boron monohydride cation	²Σ	C_∞v
82	AlH	aluminum monohydride	¹Σ	C_∞v
83	AlH^-	aluminum monohydride anion	²Π	C_∞v
84	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
85	ScH	Scandium monohydride	¹Σ	C_∞v
86	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
87	GaH	Gallium monohydride	¹Σ	C_∞v
88	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
89	BH₂	boron dihydride	²A₁	C_2v
90	BH₂^-	boron dihydride anion	³B₁	C_2v
91	BH₂^-	boron dihydride anion	¹A₁	C_2v
92	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
93	AlH₂	aluminum dihydride	²A₁	C_2v
94	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
95	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
96	BH₃	boron trihydride	¹A₁^'	D_3h
97	BH₃^-	boron trihydride anion	²A₂^"	D_3h
98	BH₃⁺	boron trihydride cation	²E^'	D_3h
99	BH₃⁺	boron trihydride cation	²B₂	C_2v
100	BH₃⁺	boron trihydride cation		C_2v
101	AlH₃	aluminum trihydride	¹A₁^'	D_3h
102	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
103	AlH₃^-	aluminum trihydride anion		C_3v
104	AlH₃⁺	aluminum trihydride cation	²E	D_3h
105	ScH₃	Scandium trihydride	¹A₁^'	D_3h
106	ScH₃	Scandium trihydride	¹A₁	C_3v
107	GaH₃	Gallium trihydride	¹A₁^'	D_3h
108	BH₄	borohydride	²B₂	C_2v
109	BH₄^-	borohydride anion	¹A₁	T_d
110	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
111	C	Carbon atom	³P₀	K_h
112	C	Carbon atom	³P₁	K_h
113	C^-	Carbon atom anion	⁴S	K_h
114	C^-	Carbon atom anion	²D	K_h
115	C⁺	Carbon atom cation	²P	K_h
116	Si	Silicon atom	³P	K_h
117	Si	Silicon atom	¹S	K_h
118	Si^-	Silicon atom anion	⁴S	K_h
119	Si⁺	Silicon atom cation	²P	K_h
120	Ti	Titanium atom	³F	K_h
121	Ge	Germanium atom	³P	K_h
122	Ge^-	Germanium anion	⁴S	K_h
123	Ge⁺	Germanium cation	²P	K_h
124	CH	Methylidyne	²Π_1/2	C_∞v
125	CH	Methylidyne	⁴Σ^-	C_∞v
126	CH^-	methylidyne anion	³Σ	C_∞v
127	SiH	Silylidyne	²Π	C_∞v
128	SiH^-	silicon monohydride anion	³Σ	C_∞v
129	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
130	GeH	germylidene	²Π	C_∞v
131	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
132	CH₂	Methylene	³B₁	C_2v
133	CH₂	Methylene	³Σ_G	D_∞h
134	CH₂	Methylene	¹A₁	C_2v
135	CH₂^-	methylene anion	²B₁	C_2v
136	CH₂⁺	methylene cation	²A₁	C_2v
137	CH₂⁺	methylene cation	²Π	D_∞h
138	SiH₂	silicon dihydride	¹A₁	C_2v
139	SiH₂	silicon dihydride	³B₁	C_2v
140	SiH₂^-	silicon dihydride anion	²B₁	C_2v
141	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
142	GeH₂	germylene	¹A₁	C_2v
143	GeH₂^-	germylene anion	²B₁	C_2v
144	CH₃	Methyl radical	²A₁	D_3h
145	CH₃^-	methyl anion	¹A₁	C_3v
146	CH₃⁺	methyl cation	¹A₁^'	D_3h
147	SiH₃	Silyl radical	²A₁	C_3v
148	SiH₃^-	Silyl anion	¹A₁	C_3v
149	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
150	GeH₃	Germyl radical	²A₁	C_3v
151	GeH₃⁺	germyl cation	¹A₁^'	D_3h
152	CD₄	methane-d4	¹A₁	T_d
153	CH₂D₂	methane-d2	¹A₁	C_2v
154	CH₃D	methane-d	¹A₁	C_3v
155	CH₄	Methane	¹A₁	T_d
156	CH₄^-	Methane anion	²A₁	T_d
157	CH₄^-	Methane anion	²A₁	C_3v
158	CH₄⁺	Methane cation	²B₁	C_2v
159	CHD₃	methane-d3	¹A₁	C_3v
160	SiH₂D₂	silane-d2
161	SiH₄	Silane	¹A₁	T_d
162	GeH₄	Germane	¹A₁	T_d
163	SiH₅⁺	Silane, protonated
164	N	Nitrogen atom	⁴S	K_h
165	N^-	Nitrogen atom anion	³S	K_h
166	N⁺	Nitrogen atom cation	³P	K_h
167	P	Phosphorus atom	⁴S	K_h
168	P^-	Phosphorus atom anion	³P	K_h
169	P⁺	Phosphorus atom cation	³P	K_h
170	V	Vanadium atom	⁴F	K_h
171	V⁺	Vanadium atom cation	⁵D	K_h
172	As	Arsenic atomic	⁴S	K_h
173	As^-	Arsenic anion	³P	K_h
174	As⁺	Arsenic cation	³P	K_h
175	NH	Imidogen	³Σ^-	C_∞v
176	NH	Imidogen	¹Σ⁺	C_∞v
177	NH^-	Imidogen anion	²Π	C_∞v
178	NH⁺	imidogen cation	²Π	C_∞v
179	PH	phosphorus monohydride	³Σ^-	C_∞v
180	PH	phosphorus monohydride	¹Δ	C_∞v
181	PH^-	phosphorus monohydride anion	²Π	C_∞v
182	PH⁺	phosphorus monohydride cation	²Π	C_∞v
183	AsH	Arsenic monohydride	³Σ	C_∞v
184	AsH	Arsenic monohydride	¹Σ	C_∞v
185	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
186	ND₂	Amidogen-d2	²B₁	C_2v
187	NH₂	Amino radical	²B₁	C_2v
188	NH₂^-	amino anion	¹A₁	C_2v
189	NH₂⁺	Amino cation	³B₁	C_2v
190	NH₂⁺	Amino cation	¹A₁	C_2v
191	PH₂	Phosphino radical	²B₁	C_2v
192	PH₂^-	Phosphino anion	¹A₁	C_2v
193	PH₂⁺	Phosphino cation	¹A₁	C_2v
194	AsH₂	Arsenic dihydride	²A₁	C_2v
195	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
196	ND₃	Ammonia-d3	¹A₁	C_3v
197	NH₃	Ammonia	¹A₁	C_3v
198	NH₃^-	Ammonia anion	²A₁	C_3v
199	NH₃⁺	ammonia cation	²A₂^"	D_3h
200	PH₃	Phosphine	¹A₁	C_3v
201	PH₃⁺	Phosphine cation	²A₁	C_3v
202	AsH₃	Arsine	¹A₁	C_3v
203	AsH₃⁺	Arsine cation	²A₁	C_3v
204	AsH₄⁺	Arsonium
205	NH₄	Ammonium radical
206	NH₄⁺	ammonium cation	¹A₁	T_d
207	PH₄	Phosphoranyl radical
208	PH₄⁺	phosphonium cation
209	O	Oxygen atom	³S	K_h
210	O^-	Oxygen atom anion	²P	K_h
211	O⁺	Oxygen atom cation	⁴S	K_h
212	S	Sulfur atom	³P	K_h
213	S	Sulfur atom
214	S^-	Sulfur atom anion	²P	K_h
215	S⁺	Sulfur atom cation	⁴S	K_h
216	Se	Selenium atom	³P	K_h
217	Se^-	Selenium atom anion	²P	K_h
218	Se⁺	Selenium atom cation	⁴S	K_h
219	DO	Hydroxyl-d	²Π	C_∞v
220	OH	Hydroxyl radical	²Π	C_∞v
221	OH^-	hydroxide anion	¹Σ	C_∞v
222	OH⁺	hydoxyl cation	³Σ	C_∞v
223	OH⁺	hydoxyl cation	¹Σ	C_∞v
224	DS	Mercapto-d	²Π	C_∞v
225	HS	Mercapto radical	²Π	C_∞v
226	HS^-	mercapto anion	¹Σ	C_∞v
227	HS⁺	sulfur monohydride cation	³Σ	C_∞v
228	HS⁺	sulfur monohydride cation	¹Π	C_∞v
229	CrH	Chromium hydride	⁶Σ	C_∞v
230	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
231	HSe	Selenium monohydride	²Π	C_∞v
232	HSe^-	selenium monohydride anion	¹Σ	C_∞v
233	HSe⁺	selenium monohydride cation	³Σ	C_∞v
234	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
235	D₂O	Deuterium oxide	¹A₁	C_2v
236	H₂O	Water	¹A₁	C_2v
237	H₂O^-	water anion	²A₁	C_2v
238	H₂O^-	water anion	²A^'	C_s
239	H₂O⁺	water cation	²B₁	C_2v
240	HDO	Water-d1	¹A₁	C_2v
241	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
242	H₂S	Hydrogen sulfide	¹A₁	C_2v
243	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
244	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
245	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
246	H₂Se	Hydrogen selenide	¹A₁	C_2v
247	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
248	H₃O⁺	hydronium cation	¹A₁	C_3v
249	H₃S⁺	Sulfonium cation	¹A₁	C_3v
250	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
251	F	Fluorine atom	²P	K_h
252	F^-	Fluorine atom anion	¹S	K_h
253	F⁺	Fluorine atom cation	³S	K_h
254	F⁺	Fluorine atom cation	¹D	K_h
255	Cl	Chlorine atom	²P	K_h
256	Cl^-	Chlorine atom anion	¹S	K_h
257	Cl⁺	Chlorine atom cation	³P	K_h
258	Cl⁺	Chlorine atom cation	¹D	K_h
259	Br	Bromine atom	²P	K_h
260	Br^-	Bromine atom anion	¹S	K_h
261	Br⁺	Bromine atom cation	³P	K_h
262	DF	Hydrofluoric acid-d	¹Σ	C_∞v
263	HF	Hydrogen fluoride	¹Σ	C_∞v
264	HF^-	hydrogen fluoride anion	²Σ	C_∞v
265	HF⁺	hydrogen fluoride cation	²Π	C_∞v
266	DCl	Hydrochloric acid-d	¹Σ	C_∞v
267	HCl	Hydrogen chloride	¹Σ	C_∞v
268	HCl^-	hydrogen chloride anion	²Σ	C_∞v
269	HCl⁺	hydrogen chloride cation	²Π	C_∞v
270	HBr	hydrogen bromide	¹Σ	C_∞v
271	HBr^-	hydrogen bromide anion	²Σ	C_∞v
272	HBr⁺	hydrogen bromide cation	²Π	C_∞v
273	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
274	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
275	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
276	Ne	Neon atom	¹S	K_h
277	Ne	Neon atom
278	Ne^-	Neon atom anion	²S	K_h
279	Ne⁺	Neon atom cation	²P	K_h
280	Ar	Argon atom	¹S	K_h
281	Ar^-	Argon atom anion	²S	K_h
282	Ar⁺	Argon atom cation	²P	K_h
283	Fe	Iron atom	⁵D	K_h
284	Kr	Krypton atom	¹S	K_h
285	Kr⁺	Krypton cation	²P	K_h
286	HeLi⁺	Helium Lithium cation
287	NeH	neon hydrogen	²Σ	C_∞v
288	ArH⁺	Argon hydride cation	¹Σ	C_∞v
289	KrH⁺	Protonated Krypton	¹Σ	C_∞v
290	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
291	Li₂	Lithium diatomic	¹Σ_g	D_∞v
292	Li₂	Lithium diatomic	³Σ_u	D_∞v
293	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
294	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
295	NaLi	lithium sodium	¹Σ	C_∞v
296	NaLi^-	lithium sodium anion	²Σ	C_∞v
297	NaLi⁺	lithium sodium cation	²Σ	C_∞v
298	Na₂	Sodium diatomic	¹Σ_g	D_∞h
299	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
300	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
301	NaK⁺	Sodium Potassium diatomic cation		1
302	K₂	Potassium diatomic	¹Σ_g	D_∞h
303	Cu₂	Copper diatomic	¹Σ_g	D_∞h
304	LiBe	Lithium Beryllium	²Σ	C_∞v
305	LiMg	Lithium magnesium	²Σ	C_∞v
306	NaBe	Sodium Beryllium	²Σ	C_∞v
307	NaMg	Sodium Magnesium	²Σ	C_∞v
308	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
309	Be₂	Beryllium diatomic	³Π_g	D_∞h
310	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
311	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
312	BeMg	Beryllium Magnesium	¹Σ	C_∞v
313	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
314	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
315	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
316	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
317	LiB	Lithium boride	³Π	C_∞v
318	LiAl	Lithium Aluminum
319	NaAl	Sodium aluminum	¹Σ	C_∞v
320	BeB	Beryllium monoboride	²Π	C_∞v
321	B₂	Boron diatomic	³Σ_g	D_∞h
322	B₂	Boron diatomic	¹Σ_g	D_∞h
323	B₂	Boron diatomic	⁵Σ_u	D_∞h
324	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
325	B₂⁺	Boron diatomic cation	²Π	D_∞h
326	BAl	Boron Aluminum	³Σ	C_∞v
327	Al₂	Aluminum diatomic	³Σ_g	D_∞h
328	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
329	Al₂	Aluminum diatomic	⁵Σ_u	D_∞h
330	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
331	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
332	BGa	Boron Gallium	³Σ	C_∞v
333	AlGa	Aluminum Gallium	³Σ	C_∞v
334	AlGa	Aluminum Gallium	¹Σ	C_∞v
335	Ga₂	Gallium diatomic	³P_iu
336	HBBH	Diborane(2)	³Σ_G	D_∞h
337	LiBH₄	Lithium borohydride	¹A₁	C_3v
338	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
339	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
340	B₂H₆	Diborane	¹A_g	D_2h
341	B₂H₆⁺	Diborane cation
342	Al₂H₆	dialane	¹A_G	D_2h
343	Ga₂H₆	digallane	¹A_G	D_2h
344	LiC	Lithium Carbide	⁴Σ	C_∞v
345	BeC	Beryllium Carbide	³Σ^-	C_∞v
346	BeC	Beryllium Carbide
347	CaC	Calcium monocarbide
348	BC	boron monocarbide	⁴Σ^-	C_∞v
349	BC	boron monocarbide	²Π	C_∞v
350	BC^-	boron monocarbide anion	³Π_u	C_∞v
351	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
352	BC⁺	boron monocarbide cation	³Σ	C_∞v
353	BC⁺	boron monocarbide cation	¹Σ	C_∞v
354	AlC	Aluminum carbide	⁴Σ	C_∞v
355	BSi	Boron silicide	⁴Σ	C_∞v
356	BSi	Boron silicide	²Σ	C_∞v
357	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
358	C₂	Carbon diatomic	³Π_u	D_∞h
359	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
360	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
361	SiC	silicon monocarbide	³Σ	C_∞v
362	SiC	silicon monocarbide	¹Σ	C_∞v
363	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
364	SiC⁺	silicon monocarbide cation	²Π	C_∞v
365	Si₂	Silicon diatomic	³Σ_g	D_∞h
366	Si₂	Silicon diatomic	¹Σ_g	D_∞h
367	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
368	Si₂⁺	silcon diatomic cation	²Π	D_∞h
369	GeC	Germanium monocarbide	¹Σ	C_∞v
370	GeC	Germanium monocarbide
371	SiGe	Silicon Germanium
372	C₂H	Ethynyl radical	²Σ	C_∞v
373	C₂H^-	Ethynyl anion	¹Σ	C_∞v
374	C₂H⁺	Ethynyl cation	³Π	C_∞v
375	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
376	ZnCH₂	Zinc methylene	³B₁	C_2v
377	ZnCH₂	Zinc methylene	¹A₁	C_2v
378	ZnCH₂	Zinc methylene	¹A^'	C_s
379	C₂H₂	Acetylene	¹Σ_g	D_∞h
380	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
381	C₂H₂⁺	acetylene cation
382	CCH₂	vinylidene	³B₂	C_2v
383	H₂CC^-	vinylidene anion
384	HCCH^-	acetylene anion
385	HCCH^-	acetylene anion
386	Si₂H₂	disilyne
387	Si₂H₂	disilyne
388	Si₂H₂	disilyne
389	Si₂H₂	disilyne
390	CH₃Li	methyl lithium	¹A₁	C_3v
391	ZnCH₃	Zinc monomethyl	²A₁	C_3v
392	CH₂BH	methyleneborane	¹A₁	C_2v
393	C₂H₃	vinyl	²A^'	C_s
394	C₂H₃^-	vinyl anion	¹A^'	C_s
395	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
396	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
397	C₂H₄	Ethylene	¹A_g	D_2h
398	C₂H₄^-	Ethylene anion	²B_2g	D_2h
399	C₂H₄^-	Ethylene anion	²A_g	C_2h
400	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
401	C₂H₄⁺	Ethylene cation	²B₃	D₂
402	CH₃CH	methylmethylene	³A^"	C_s
403	CH₂SiH₂	silaethylene	¹A₁	C_2v
404	Si₂H₄	Disilene
405	Si₂H₄	Disilene
406	Si₂H₄	Disilene
407	CH₃BH₂	methylborane	¹A^'	C_s
408	C₂H₅	Ethyl radical	²A^'	C_s
409	C₂H₅^-	Ethyl anion	¹A^'	C_s
410	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
411	C₂H₆	Ethane	¹A_1g	D_3d
412	C₂H₆	Ethane	¹A₁^'	D_3h
413	C₂H₆⁺	ethane cation	²B_g	C_2h
414	C₂H₆⁺	ethane cation	²A_g	C_i
415	CH₃SiH₃	methyl silane	¹A₁	C₃
416	Si₂H₆	disilane	¹E_u	D_3d
417	C₂H₇⁺	Ethane, protonated	¹A	C₂
418	LiN	Lithium Nitride	³Σ	C_∞v
419	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
420	LiP	Lithium monophosphide
421	LiP	Lithium monophosphide
422	BeN	Beryllium mononitride	⁴Σ	C_∞v
423	BeN	Beryllium mononitride	²Π	C_∞v
424	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
425	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
426	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
427	MgN	Magnesium Nitride
428	MgN	Magnesium Nitride
429	BN^-	boron nitride anion	²Σ	C_∞v
430	AlN^-	aluminum mononitride anion	²Σ	C_∞v
431	AlN⁺	aluminum mononitride cation	²Π	C_∞v
432	BP	Boron monophosphide	³Π	C_∞v
433	BP	Boron monophosphide	¹Σ	C_∞v
434	AlP	Aluminum monophosphide	³Σ	C_∞v
435	AlP	Aluminum monophosphide	³Π	C_∞v
436	AlP	Aluminum monophosphide	¹Σ	C_∞v
437	GaN	Gallium mononitride	³Π	C_∞v
438	GaN	Gallium mononitride	¹Σ	C_∞v
439	GaP	Gallium monophosphide	³Σ	C_∞v
440	GaP	Gallium monophosphide	¹Σ	C_∞v
441	GaAs	Gallium arsenide	³Π
442	GaAs	Gallium arsenide	¹Σ
443	BN	boron nitride	³Π	C_∞v
444	BN	boron nitride	¹Σ	C_∞v
445	BN⁺	boron nitride cation	²Π	C_∞v
446	AlN	Aluminum nitride	³Π_i	C_∞v
447	AlN	Aluminum nitride	¹Σ	C_∞v
448	CN	Cyano radical	²Σ	C_∞v
449	CN^-	cyanide anion	¹Σ	C_∞v
450	CN⁺	Cyano cation	¹Σ	C_∞v
451	CP	Carbon monophosphide	²Σ	C_∞v
452	CP^-	carbon monophosphide anion	¹Σ	C_∞v
453	CP⁺	carbon monophosphide cation	³Σ	C_∞v
454	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
455	SiN	Silicon nitride	²Σ	C_∞v
456	SiN^-	silicon mononitride anion	¹Σ	C_∞v
457	SiN⁺	silicon mononitride cation	³Π	C_∞v
458	SiP	Silicon monophosphide	²Π	C_∞v
459	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
460	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
461	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
462	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
463	N₂	Nitrogen diatomic
464	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
465	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
466	PN	Phosphorus mononitride	¹Σ	C_∞v
467	PN^-	phosphorus nitride anion	²Π	C_∞v
468	PN⁺	phosphorus nitride cation	²Π	C_∞v
469	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
470	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
471	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
472	AsN	Arsenic mononitride	¹Σ	C_∞v
473	AsP	Arsenic monophosphide	¹Σ	C_∞v
474	As₂	Arsenic diatomic	¹Σ_g	D_∞h
475	HNB	hydrogen nitrogen boron	²Σ	C_∞v
476	HNC	hydrogen isocyanide	¹Σ	C_∞v
477	HCN	Hydrogen cyanide	¹Σ	C_∞v
478	HCN^-	Hydrogen cyanide anion	²A^'	C_s
479	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
480	HNC⁺	hydrogen isocyanide cation
481	HCP	Phosphaethyne	¹Σ	C_∞v
482	HCP⁺	Phosphaethyne cation
483	NNH	Dinitrogen monohydride	²A^'	C_s
484	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
485	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
486	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
487	LiNH₂	lithium amide
488	HBNH	Boranimine	¹Σ	C_∞v
489	CNH₂	Aminomethylidyne radical	²B₂	C_2v
490	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
491	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
492	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
493	HCNH	methyleneazane	²A^'	CS cis
494	HCNH	methyleneazane	²A^'	CS trans
495	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
496	H₂NN	Isodiazene
497	N₂H₂	(E)-diazene	¹A_g	C_2h
498	N₂H₂	(Z)-Diazene	¹A₁	C_2v
499	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
500	CH₂NH	Methanimine	¹A^'	C_s

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH

Helium hydride

²Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

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

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 anion

¹D

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

100

BH₃⁺

boron trihydride cation

C_2v

101

AlH₃

aluminum trihydride

¹A₁^'

D_3h

102

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

103

AlH₃^-

aluminum trihydride anion

C_3v

104

AlH₃⁺

aluminum trihydride cation

²E

D_3h

105

ScH₃

Scandium trihydride

¹A₁^'

D_3h

106

ScH₃

Scandium trihydride

¹A₁

C_3v

107

GaH₃

Gallium trihydride

¹A₁^'

D_3h

108

BH₄

borohydride

²B₂

C_2v

109

BH₄^-

borohydride anion

¹A₁

T_d

110

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

111

Carbon atom

³P₀

K_h

112

Carbon atom

³P₁

K_h

113

C^-

Carbon atom anion

⁴S

K_h

114

C^-

Carbon atom anion

²D

K_h

115

C⁺

Carbon atom cation

²P

K_h

116

Silicon atom

³P

K_h

117

Silicon atom

¹S

K_h

118

Si^-

Silicon atom anion

⁴S

K_h

119

Si⁺

Silicon atom cation

²P

K_h

120

Titanium atom

³F

K_h

121

Germanium atom

³P

K_h

122

Ge^-

Germanium anion

⁴S

K_h

123

Ge⁺

Germanium cation

²P

K_h

124

Methylidyne

²Π_1/2

C_∞v

125

Methylidyne

⁴Σ^-

C_∞v

126

CH^-

methylidyne anion

³Σ

C_∞v

127

SiH

Silylidyne

²Π

C_∞v

128

SiH^-

silicon monohydride anion

³Σ

C_∞v

129

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

130

GeH

germylidene

²Π

C_∞v

131

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

132

CH₂

Methylene

³B₁

C_2v

133

CH₂

Methylene

³Σ_G

D_∞h

134

CH₂

Methylene

¹A₁

C_2v

135

CH₂^-

methylene anion

²B₁

C_2v

136

CH₂⁺

methylene cation

²A₁

C_2v

137

CH₂⁺

methylene cation

²Π

D_∞h

138

SiH₂

silicon dihydride

¹A₁

C_2v

139

SiH₂

silicon dihydride

³B₁

C_2v

140

SiH₂^-

silicon dihydride anion

²B₁

C_2v

141

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

142

GeH₂

germylene

¹A₁

C_2v

143

GeH₂^-

germylene anion

²B₁

C_2v

144

CH₃

Methyl radical

²A₁

D_3h

145

CH₃^-

methyl anion

¹A₁

C_3v

146

CH₃⁺

methyl cation

¹A₁^'

D_3h

147

SiH₃

Silyl radical

²A₁

C_3v

148

SiH₃^-

Silyl anion

¹A₁

C_3v

149

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

150

GeH₃

Germyl radical

²A₁

C_3v

151

GeH₃⁺

germyl cation

¹A₁^'

D_3h

152

CD₄

methane-d4

¹A₁

T_d

153

CH₂D₂

methane-d2

¹A₁

C_2v

154

CH₃D

methane-d

¹A₁

C_3v

155

CH₄

Methane

¹A₁

T_d

156

CH₄^-

Methane anion

²A₁

T_d

157

CH₄^-

Methane anion

²A₁

C_3v

158

CH₄⁺

Methane cation

²B₁

C_2v

159

CHD₃

methane-d3

¹A₁

C_3v

160

SiH₂D₂

silane-d2

161

SiH₄

Silane

¹A₁

T_d

162

GeH₄

Germane

¹A₁

T_d

163

SiH₅⁺

Silane, protonated

164

Nitrogen atom

⁴S

K_h

165

N^-

Nitrogen atom anion

³S

K_h

166

N⁺

Nitrogen atom cation

³P

K_h

167

Phosphorus atom

⁴S

K_h

168

P^-

Phosphorus atom anion

³P

K_h

169

P⁺

Phosphorus atom cation

³P

K_h

170

Vanadium atom

⁴F

K_h

171

V⁺

Vanadium atom cation

⁵D

K_h

172

Arsenic atomic

⁴S

K_h

173

As^-

Arsenic anion

³P

K_h

174

As⁺

Arsenic cation

³P

K_h

175

Imidogen

³Σ^-

C_∞v

176

Imidogen

¹Σ⁺

C_∞v

177

NH^-

Imidogen anion

²Π

C_∞v

178

NH⁺

imidogen cation

²Π

C_∞v

179

phosphorus monohydride

³Σ^-

C_∞v

180

phosphorus monohydride

¹Δ

C_∞v

181

PH^-

phosphorus monohydride anion

²Π

C_∞v

182

PH⁺

phosphorus monohydride cation

²Π

C_∞v

183

AsH

Arsenic monohydride

³Σ

C_∞v

184

AsH

Arsenic monohydride

¹Σ

C_∞v

185

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

186

ND₂

Amidogen-d2

²B₁

C_2v

187

NH₂

Amino radical

²B₁

C_2v

188

NH₂^-

amino anion

¹A₁

C_2v

189

NH₂⁺

Amino cation

³B₁

C_2v

190

NH₂⁺

Amino cation

¹A₁

C_2v

191

PH₂

Phosphino radical

²B₁

C_2v

192

PH₂^-

Phosphino anion

¹A₁

C_2v

193

PH₂⁺

Phosphino cation

¹A₁

C_2v

194

AsH₂

Arsenic dihydride

²A₁

C_2v

195

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

196

ND₃

Ammonia-d3

¹A₁

C_3v

197

NH₃

Ammonia

¹A₁

C_3v

198

NH₃^-

Ammonia anion

²A₁

C_3v

199

NH₃⁺

ammonia cation

²A₂^"

D_3h

200

PH₃

Phosphine

¹A₁

C_3v

201

PH₃⁺

Phosphine cation

²A₁

C_3v

202

AsH₃

Arsine

¹A₁

C_3v

203

AsH₃⁺

Arsine cation

²A₁

C_3v

204

AsH₄⁺

Arsonium

205

NH₄

Ammonium radical

206

NH₄⁺

ammonium cation

¹A₁

T_d

207

PH₄

Phosphoranyl radical

208

PH₄⁺

phosphonium cation

209

Oxygen atom

³S

K_h

210

O^-

Oxygen atom anion

²P

K_h

211

O⁺

Oxygen atom cation

⁴S

K_h

212

Sulfur atom

³P

K_h

213

Sulfur atom

214

S^-

Sulfur atom anion

²P

K_h

215

S⁺

Sulfur atom cation

⁴S

K_h

216

Selenium atom

³P

K_h

217

Se^-

Selenium atom anion

²P

K_h

218

Se⁺

Selenium atom cation

⁴S

K_h

219

Hydroxyl-d

²Π

C_∞v

220

Hydroxyl radical

²Π

C_∞v

221

OH^-

hydroxide anion

¹Σ

C_∞v

222

OH⁺

hydoxyl cation

³Σ

C_∞v

223

OH⁺

hydoxyl cation

¹Σ

C_∞v

224

Mercapto-d

²Π

C_∞v

225

Mercapto radical

²Π

C_∞v

226

HS^-

mercapto anion

¹Σ

C_∞v

227

HS⁺

sulfur monohydride cation

³Σ

C_∞v

228

HS⁺

sulfur monohydride cation

¹Π

C_∞v

229

CrH

Chromium hydride

⁶Σ

C_∞v

230

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

231

HSe

Selenium monohydride

²Π

C_∞v

232

HSe^-

selenium monohydride anion

¹Σ

C_∞v

233

HSe⁺

selenium monohydride cation

³Σ

C_∞v

234

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

235

D₂O

Deuterium oxide

¹A₁

C_2v

236

H₂O

Water

¹A₁

C_2v

237

H₂O^-

water anion

²A₁

C_2v

238

H₂O^-

water anion

²A^'

C_s

239

H₂O⁺

water cation

²B₁

C_2v

240

HDO

Water-d1

¹A₁

C_2v

241

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

242

H₂S

Hydrogen sulfide

¹A₁

C_2v

243

H₂S^-

Hydrogen sulfide anion

²B₂

C_2v

244

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

245

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

246

H₂Se

Hydrogen selenide

¹A₁

C_2v

247

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

248

H₃O⁺

hydronium cation

¹A₁

C_3v

249

H₃S⁺

Sulfonium cation

¹A₁

C_3v

250

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

251

Fluorine atom

²P

K_h

252

F^-

Fluorine atom anion

¹S

K_h

253

F⁺

Fluorine atom cation

³S

K_h

254

F⁺

Fluorine atom cation

¹D

K_h

255

Chlorine atom

²P

K_h

256

Cl^-

Chlorine atom anion

¹S

K_h

257

Cl⁺

Chlorine atom cation

³P

K_h

258

Cl⁺

Chlorine atom cation

¹D

K_h

259

Bromine atom

²P

K_h

260

Br^-

Bromine atom anion

¹S

K_h

261

Br⁺

Bromine atom cation

³P

K_h

262

Hydrofluoric acid-d

¹Σ

C_∞v

263

Hydrogen fluoride

¹Σ

C_∞v

264

HF^-

hydrogen fluoride anion

²Σ

C_∞v

265

HF⁺

hydrogen fluoride cation

²Π

C_∞v

266

DCl

Hydrochloric acid-d

¹Σ

C_∞v

267

HCl

Hydrogen chloride

¹Σ

C_∞v

268

HCl^-

hydrogen chloride anion

²Σ

C_∞v

269

HCl⁺

hydrogen chloride cation

²Π

C_∞v

270

HBr

hydrogen bromide

¹Σ

C_∞v

271

HBr^-

hydrogen bromide anion

²Σ

C_∞v

272

HBr⁺

hydrogen bromide cation

²Π

C_∞v

273

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

274

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

275

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

276

Neon atom

¹S

K_h

277

Neon atom

278

Ne^-

Neon atom anion

²S

K_h

279

Ne⁺

Neon atom cation

²P

K_h

280

Argon atom

¹S

K_h

281

Ar^-

Argon atom anion

²S

K_h

282

Ar⁺

Argon atom cation

²P

K_h

283

Iron atom

⁵D

K_h

284

Krypton atom

¹S

K_h

285

Kr⁺

Krypton cation

²P

K_h

286

HeLi⁺

Helium Lithium cation

287

NeH

neon hydrogen

²Σ

C_∞v

288

ArH⁺

Argon hydride cation

¹Σ

C_∞v

289

KrH⁺

Protonated Krypton

¹Σ

C_∞v

290

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

291

Li₂

Lithium diatomic

¹Σ_g

D_∞v

292

Li₂

Lithium diatomic

³Σ_u

D_∞v

293

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

294

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

295

NaLi

lithium sodium

¹Σ

C_∞v

296

NaLi^-

lithium sodium anion

²Σ

C_∞v

297

NaLi⁺

lithium sodium cation

²Σ

C_∞v

298

Na₂

Sodium diatomic

¹Σ_g

D_∞h

299

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

300

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

301

NaK⁺

Sodium Potassium diatomic cation

302

K₂

Potassium diatomic

¹Σ_g

D_∞h

303

Cu₂

Copper diatomic

¹Σ_g

D_∞h

304

LiBe

Lithium Beryllium

²Σ

C_∞v

305

LiMg

Lithium magnesium

²Σ

C_∞v

306

NaBe

Sodium Beryllium

²Σ

C_∞v

307

NaMg

Sodium Magnesium

²Σ

C_∞v

308

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

309

Be₂

Beryllium diatomic

³Π_g

D_∞h

310

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

311

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

312

BeMg

Beryllium Magnesium

¹Σ

C_∞v

313

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

314

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

315

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

316

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

317

LiB

Lithium boride

³Π

C_∞v

318

LiAl

Lithium Aluminum

319

NaAl

Sodium aluminum

¹Σ

C_∞v

320

BeB

Beryllium monoboride

²Π

C_∞v

321

B₂

Boron diatomic

³Σ_g

D_∞h

322

B₂

Boron diatomic

¹Σ_g

D_∞h

323

B₂

Boron diatomic

⁵Σ_u

D_∞h

324

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

325

B₂⁺

Boron diatomic cation

²Π

D_∞h

326

BAl

Boron Aluminum

³Σ

C_∞v

327

Al₂

Aluminum diatomic

³Σ_g

D_∞h

328

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

329

Al₂

Aluminum diatomic

⁵Σ_u

D_∞h

330

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

331

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

332

BGa

Boron Gallium

³Σ

C_∞v

333

AlGa

Aluminum Gallium

³Σ

C_∞v

334

AlGa

Aluminum Gallium

¹Σ

C_∞v

335

Ga₂

Gallium diatomic

³P_iu

336

HBBH

Diborane(2)

³Σ_G

D_∞h

337

LiBH₄

Lithium borohydride

¹A₁

C_3v

338

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

339

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

340

B₂H₆

Diborane

¹A_g

D_2h

341

B₂H₆⁺

Diborane cation

342

Al₂H₆

dialane

¹A_G

D_2h

343

Ga₂H₆

digallane

¹A_G

D_2h

344

LiC

Lithium Carbide

⁴Σ

C_∞v

345

BeC

Beryllium Carbide

³Σ^-

C_∞v

346

BeC

Beryllium Carbide

347

CaC

Calcium monocarbide

348

boron monocarbide

⁴Σ^-

C_∞v

349

boron monocarbide

²Π

C_∞v

350

BC^-

boron monocarbide anion

³Π_u

C_∞v

351

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

352

BC⁺

boron monocarbide cation

³Σ

C_∞v

353

BC⁺

boron monocarbide cation

¹Σ

C_∞v

354

AlC

Aluminum carbide

⁴Σ

C_∞v

355

BSi

Boron silicide

⁴Σ

C_∞v

356

BSi

Boron silicide

²Σ

C_∞v

357

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

358

C₂

Carbon diatomic

³Π_u

D_∞h

359

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

360

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

361

SiC

silicon monocarbide

³Σ

C_∞v

362

SiC

silicon monocarbide

¹Σ

C_∞v

363

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

364

SiC⁺

silicon monocarbide cation

²Π

C_∞v

365

Si₂

Silicon diatomic

³Σ_g

D_∞h

366

Si₂

Silicon diatomic

¹Σ_g

D_∞h

367

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

368

Si₂⁺

silcon diatomic cation

²Π

D_∞h

369

GeC

Germanium monocarbide

¹Σ

C_∞v

370

GeC

Germanium monocarbide

371

SiGe

Silicon Germanium

372

C₂H

Ethynyl radical

²Σ

C_∞v

373

C₂H^-

Ethynyl anion

¹Σ

C_∞v

374

C₂H⁺

Ethynyl cation

³Π

C_∞v

375

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

376

ZnCH₂

Zinc methylene

³B₁

C_2v

377

ZnCH₂

Zinc methylene

¹A₁

C_2v

378

ZnCH₂

Zinc methylene

¹A^'

C_s

379

C₂H₂

Acetylene

¹Σ_g

D_∞h

380

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

381

C₂H₂⁺

acetylene cation

382

CCH₂

vinylidene

³B₂

C_2v

383

H₂CC^-

vinylidene anion

384

HCCH^-

acetylene anion

385

HCCH^-

acetylene anion

386

Si₂H₂

disilyne

387

Si₂H₂

disilyne

388

Si₂H₂

disilyne

389

Si₂H₂

disilyne

390

CH₃Li

methyl lithium

¹A₁

C_3v

391

ZnCH₃

Zinc monomethyl

²A₁

C_3v

392

CH₂BH

methyleneborane

¹A₁

C_2v

393

C₂H₃

vinyl

²A^'

C_s

394

C₂H₃^-

vinyl anion

¹A^'

C_s

395

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

396

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

397

C₂H₄

Ethylene

¹A_g

D_2h

398

C₂H₄^-

Ethylene anion

²B_2g

D_2h

399

C₂H₄^-

Ethylene anion

²A_g

C_2h

400

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

401

C₂H₄⁺

Ethylene cation

²B₃

D₂

402

CH₃CH

methylmethylene

³A^"

C_s

403

CH₂SiH₂

silaethylene

¹A₁

C_2v

404

Si₂H₄

Disilene

405

Si₂H₄

Disilene

406

Si₂H₄

Disilene

407

CH₃BH₂

methylborane

¹A^'

C_s

408

C₂H₅

Ethyl radical

²A^'

C_s

409

C₂H₅^-

Ethyl anion

¹A^'

C_s

410

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

411

C₂H₆

Ethane

¹A_1g

D_3d

412

C₂H₆

Ethane

¹A₁^'

D_3h

413

C₂H₆⁺

ethane cation

²B_g

C_2h

414

C₂H₆⁺

ethane cation

²A_g

C_i

415

CH₃SiH₃

methyl silane

¹A₁

C₃

416

Si₂H₆

disilane

¹E_u

D_3d

417

C₂H₇⁺

Ethane, protonated

¹A

C₂

418

LiN

Lithium Nitride

³Σ

C_∞v

419

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

420

LiP

Lithium monophosphide

421

LiP

Lithium monophosphide

422

BeN

Beryllium mononitride

⁴Σ

C_∞v

423

BeN

Beryllium mononitride

²Π

C_∞v

424

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

425

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

426

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

427

MgN

Magnesium Nitride

428

MgN

Magnesium Nitride

429

BN^-

boron nitride anion

²Σ

C_∞v

430

AlN^-

aluminum mononitride anion

²Σ

C_∞v

431

AlN⁺

aluminum mononitride cation

²Π

C_∞v

432

Boron monophosphide

³Π

C_∞v

433

Boron monophosphide

¹Σ

C_∞v

434

AlP

Aluminum monophosphide

³Σ

C_∞v

435

AlP

Aluminum monophosphide

³Π

C_∞v

436

AlP

Aluminum monophosphide

¹Σ

C_∞v

437

GaN

Gallium mononitride

³Π

C_∞v

438

GaN

Gallium mononitride

¹Σ

C_∞v

439

GaP

Gallium monophosphide

³Σ

C_∞v

440

GaP

Gallium monophosphide

¹Σ

C_∞v

441

GaAs

Gallium arsenide

³Π

442

GaAs

Gallium arsenide

¹Σ

443

boron nitride

³Π

C_∞v

444

boron nitride

¹Σ

C_∞v

445

BN⁺

boron nitride cation

²Π

C_∞v

446

AlN

Aluminum nitride

³Π_i

C_∞v

447

AlN

Aluminum nitride

¹Σ

C_∞v

448

Cyano radical

²Σ

C_∞v

449

CN^-

cyanide anion

¹Σ

C_∞v

450

CN⁺

Cyano cation

¹Σ

C_∞v

451

Carbon monophosphide

²Σ

C_∞v

452

CP^-

carbon monophosphide anion

¹Σ

C_∞v

453

CP⁺

carbon monophosphide cation

³Σ

C_∞v

454

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

455

SiN

Silicon nitride

²Σ

C_∞v

456

SiN^-

silicon mononitride anion

¹Σ

C_∞v

457

SiN⁺

silicon mononitride cation

³Π

C_∞v

458

SiP

Silicon monophosphide

²Π

C_∞v

459

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

460

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

461

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

462

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

463

N₂

Nitrogen diatomic

464

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

465

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

466

Phosphorus mononitride

¹Σ

C_∞v

467

PN^-

phosphorus nitride anion

²Π

C_∞v

468

PN⁺

phosphorus nitride cation

²Π

C_∞v

469

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

470

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

471

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

472

AsN

Arsenic mononitride

¹Σ

C_∞v

473

AsP

Arsenic monophosphide

¹Σ

C_∞v

474

As₂

Arsenic diatomic

¹Σ_g

D_∞h

475

HNB

hydrogen nitrogen boron

²Σ

C_∞v

476

HNC

hydrogen isocyanide

¹Σ

C_∞v

477

HCN

Hydrogen cyanide

¹Σ

C_∞v

478

HCN^-

Hydrogen cyanide anion

²A^'

C_s

479

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

480

HNC⁺

hydrogen isocyanide cation

481

HCP

Phosphaethyne

¹Σ

C_∞v

482

HCP⁺

Phosphaethyne cation

483

NNH

Dinitrogen monohydride

²A^'

C_s

484

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

485

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

486

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

487

LiNH₂

lithium amide

488

HBNH

Boranimine

¹Σ

C_∞v

489

CNH₂

Aminomethylidyne radical

²B₂

C_2v

490

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

491

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

492

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

493

HCNH

methyleneazane

²A^'

CS cis

494

HCNH

methyleneazane

²A^'

CS trans

495

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

496

H₂NN

Isodiazene

497

N₂H₂

(E)-diazene

¹A_g

C_2h

498

N₂H₂

(Z)-Diazene

¹A₁

C_2v

499

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

500

CH₂NH

Methanimine

¹A^'

C_s

501

CH₂NH⁺

Methanimine cation

502

CHNH₂

aminomethylene

503

CHNH₂⁺

Aminocarbene cation

504

CH₂PH

Phosphaethene

¹A^'

C_s

505

BH₂NH₂

Boranamine

506

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

507

N₂H₄

Hydrazine

¹A

C₂

508

N₂H₄⁺

hydrazine cation

²A_G

C_2h

509

P₂H₄

Diphosphine

¹A

C₂

510

CH₃NH₂

methyl amine

¹A^'

C_s

511

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

512

CH₃PH₂

Methyl phosphine

¹A^'

C_s

513

SiH₃NH₂

Silane, amino

514

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

515

BH₃PH₃

borane phosphine

516

BH₃NH₃

borane ammonia

¹A₁

C_3v

517

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

518

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

519

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

520

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

521

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

522

N₂H₇⁺

ammonia ammonium dimer

523

LiO

lithium oxide

²Σ

C_∞v

524

LiO^-

lithium oxide anion

¹Σ

C_∞v

525

LiO^-

lithium oxide anion

³Σ

C_∞v

526

LiO⁺

lithium oxide cation

³Σ

C_∞v

527

LiO⁺

lithium oxide cation

¹Σ

C_∞v

528

LiS

Lithium monosulfide

²Π

C_∞v

529

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

530

NaO

sodium monoxide

²Σ

C_∞v

531

NaO^-

sodium oxide anion

¹Σ

C_∞v

532

NaO⁺

sodium oxide cation

³Σ

C_∞v

533

Potassium monoxide

²Σ

C_∞v

534

KO⁺

Potassium monoxide cation

³Σ

C_∞v

535

NaS

Sodium sulfide

²Π

C_∞v

536

CuO

Copper Monoxide

²Π

C_∞v

537

LiSe

Lithium monoselenide

538

BeO

beryllium oxide

¹Σ

C_∞v

539

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

540

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

541

BeS

beryllium sulfide

¹Σ

C_∞v

542

MgO

magnesium oxide

¹Σ⁺

C_∞v

543

MgO^-

magnesium oxide anion

²Σ

C_∞v

544

MgO⁺

magnesium oxide cation

²Π

C_∞v

545

CaO

Calcium monoxide

¹Σ

C_∞v

546

MgS

magnesium sulfide

¹Σ

C_∞v

547

MgS^-

magnesium sulfide anion

²Σ

C_∞v

548

MgS⁺

magnesium sulfide cation

²Π

C_∞v

549

CaS

Calcium sulfide

¹Σ

C_∞v

550

ZnO

zinc monoxide

¹Σ

C_∞v

551

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

552

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

553

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

554

boron monoxide

²Σ

C_∞v

555

BO^-

boron monoxide anion

¹Σ

C_∞v

556

AlO

Aluminum monoxide

²Σ

C_∞v

557

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

558

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

559

boron sulfide

²Σ

C_∞v

560

BS^-

boron monosulfide anion

¹Σ

C_∞v

561

BS⁺

boron monosulfide cation

¹Σ

C_∞v

562

AlS

Aluminum sulfide

²Σ

C_∞v

563

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

564

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

565

ScO

Scandium monoxide

²Σ

C_∞v

566

GaO

Gallium monoxide

²Σ

C_∞v

567

GaS

Gallium monosulfide

568

BO⁺

boron monoxide cation

¹Σ

C_∞v

569

Carbon monoxide

¹Σ

C_∞v

570

CO^-

carbon monoxide anion

²Π

C_∞v

571

CO⁺

carbon monoxide cation

²Σ

C_∞v

572

carbon monosulfide

¹Σ

C_∞v

573

CS^-

carbon monosulfide anion

²Π

C_∞v

574

CS⁺

carbon monosulfide cation

²Σ

C_∞v

575

SiO

Silicon monoxide

¹Σ

C_∞v

576

SiO^-

silicon monoxide anion

²Π

C_∞v

577

SiO⁺

silicon monoxide cation

²Σ

C_∞v

578

SiS

silicon monosulfide

¹Σ

C_∞v

579

SiS^-

silicon monosulfide anion

²Π

C_∞v

580

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

581

TiO

Titanium monoxide

³Δ

C_∞v

582

CSe

Carbon monoselenide

¹Σ

C_∞v

583

CSe^-

Carbon monoselenide anion

²Π

C_∞v

584

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

585

GeO

Germanium monoxide

¹Σ

C_∞v

586

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

587

GeS

Germanium monosulfide

¹Σ

C_∞v

588

SiSe

Silicon Monoselenide

589

SiSe⁺

Silicon Monoselenide cation

590

GeSe

Germanium monoselenide

591

Nitric oxide

²Π

C_∞v

592

NO^-

nitric oxide anion

³Σ

C_∞v

593

NO^-

nitric oxide anion

¹Δ

C_∞v

594

NO⁺

nitric oxide cation

¹Σ

C_∞v

595

Mononitrogen monosulfide

²Π

C_∞v

596

NS^-

nitrogen sulfide anion

³Σ

C_∞v

597

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

598

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

599

Phosphorus monoxide

²Π

C_∞v

600

PO^-

phosphorus monoxide anion

³Σ

C_∞v

601

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

602

phosphorus sulfide

²Σ

C_∞v

603

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

604

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

605

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

606

Vanadium monoxide

⁴Σ^-

607

AsO

Arsenic monoxide

²Π

C_∞v

608

NSe

Nitrogen monoselenide

²Π

C_∞v

609

AsS

Arsenic monosulfide

²Π

C_∞v

610

PSe

Phosphorus monoselenide

²Π

C_∞v

611

AsSe

Arsenic monoselenide

²Π

C_∞v

612

O₂

Oxygen diatomic

³Σ_g

D_∞h

613

O₂

Oxygen diatomic

¹Δ_g

D_∞h

614

O₂^-

oxygen diatomic anion

²Π

D_∞h

615

O₂^--

dioxygen dianion

616

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

617

Sulfur monoxide

³Σ

C_∞v

618

Sulfur monoxide

¹Σ

C_∞v

619

SO^-

sulfur monoxide anion

²Π

C_∞v

620

SO⁺

sulfur monoxide cation

²Π

C_∞v

621

S₂

Sulfur diatomic

³Σ_g

D_∞h

622

S₂

Sulfur diatomic

¹Σ

D_∞h

623

S₂^-

sulfur diatomic anion

²Π

D_∞h

624

S₂⁺

sulfur diatomic cation

²Π

D_∞h

625

SeO

Selenium monoxide

³Σ

C_∞v

626

SeO

Selenium monoxide

¹?

C_∞v

627

SeO^-

selenium monoxide anion

²Π

C_∞v

628

SeO⁺

selenium monoxide cation

²Π

C_∞v

629

SeS

Selenium monosulfide

³Σ

C_∞v

630

SeS^-

selenium monosulfide anion

²Π

C_∞v

631

SeS⁺

selenium monosulfide cation

²Π

C_∞v

632

Se₂

Selenium diatomic

³Σ_g

D_∞h

633

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

634

Se₂^-

selenium diatomic anion

²Π

D_∞h

635

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

636

LiOH

lithium hydroxide

¹Σ

C_∞v

637

NaOH

sodium hydroxide

¹Σ

C_∞v

638

KOH

Potassium hydroxide

¹Σ

C_∞v

639

BeOH

beryllium monohydroxide

²A^'

C_s

640

BeOH

beryllium monohydroxide

²Σ

C_∞v

641

MgOH

magnesium hydroxide

²A^'

C_s

642

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

643

HBO

Boron hydride oxide

¹Σ

C_∞v

644

HBS

hydrogen boron sulfide

¹Σ

C_∞v

645

COH

Hydroxymethylidyne

646

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

647

HCO

Formyl radical

²A^'

C_s

648

HCO^-

formyl anion

¹A^'

C_s

649

HCO⁺

Formyl cation

¹Σ

C_∞v

650

HCS

Thioformyl radical

²A^'

C_s

651

HCS^-

Thioformyl anion

¹A^'

C_s

652

HCS⁺

Thioformyl cation

¹Σ

C_∞v

653

HNO

Nitrosyl hydride

¹A^'

C_s

654

HNO^-

Nitrosyl hydride anion

²A^"

C_s

655

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

656

NOH

Hydroxyimidogen

³A^"

C_s

657

NOH⁺

O-protonated nitric oxide

²A^'

C_s

658

HO₂

Hydroperoxy radical

²A^"

C_s

659

HO₂^-

Hydroperoxy anion

¹A^'

C_s

660

HO₂⁺

Hydroperoxy cation

³A^"

C_s

661

HSO⁺

Sulfur Monoxide, S-protonated

662

SOH

Sulfur Hydroxide

663

SOH⁺

Sulfur Monoxide, protonated

664

HS₂

Thiosulfeno radical

²A^"

C_s

665

H₂CO

Formaldehyde

¹A₁

C_2v

666

H₂CO^-

formaldehyde anion

²A^'

C_s

667

H₂CO^-

formaldehyde anion

668

H₂CO⁺

formaldehyde cation

²B₂

C_2v

669

HOCH

hydroxycarbene

¹A^'

CS trans

670

HOCH

hydroxycarbene

¹A^'

CS cis

671

H₂CS

Thioformaldehyde

¹A₁

C_2v

672

H₂CS^-

thioformaldehyde anion

673

H₂CS^-

thioformaldehyde anion

674

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

675

H₂CSe

Selenoformaldehyde

676

H₂NO

nitroxide

²B₁

C_2v

677

H₂NO

nitroxide

²A^'

C_s

678

H₂O₂

Hydrogen peroxide

¹A

C₂

679

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

680

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

681

H₂OO

water oxide

682

HOSH

hydrogen thioperoxide

683

H₂S₂

Disulfane

¹A

C₂

684

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

685

H₂Se₂

hydrogen diselenide

686

CH₂OH

Hydroxymethyl radical

²A

C₁

687

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

688

CH₃O

Methoxy radical

²A^'

C₁

689

CH₃O^-

methoxy anion

¹A₁

C_3v

690

CH₃O⁺

Methoxy cation

³A₁

C_3v

691

CH₃S

thiomethoxy

²A^'

C_3v

692

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

693

NH₂OH

hydroxylamine

¹A^'

C_s

694

NH₂OH⁺

Hydroxylamine cation

695

NH₃O

Ammonia Oxide

¹A₁

C_3v

696

H₂POH

Phosphinous acid

¹A₁^'

CS trans

697

H₂POH

Phosphinous acid

¹A₁^'

CS cis

698

H₃PO

Phosphine oxide

¹A₁

C_3v

699

NH₂SH

Thiohydroxylamine

700

NH₂SH

Thiohydroxylamine

701

NH₃S

sulfidoazane

702

CH₃OH

Methyl alcohol

¹A^'

C_s

703

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

704

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

705

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

706

CH₃OH⁺

Methyl alcohol cation

²A

C₁

707

CH₃SH

Methanethiol

¹A^'

C_s

708

CH₃SH⁺

Methanethiol cation

²A^"

C_s

709

SiH₃OH

silanol

710

CH₃SeH

Methane selenol

¹A^'

C_s

711

NH₂OH₂⁺

protonated hydroxylamine

712

NH₃OH⁺

N-protonated hydroxylamine

713

H₂OH₂O

water dimer

¹A^'

C_s

714

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

715

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

716

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

717

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

718

LiF

lithium fluoride

¹Σ

C_∞v

719

LiCl

lithium chloride

¹Σ

C_∞v

720

LiCl^-

lithium chloride anion

²Σ

C_∞v

721

LiCl⁺

lithium chloride cation

²Π

C_∞v

722

NaF

sodium fluoride

¹Σ

C_∞v

723

NaF^-

sodium fluoride anion

²Σ

C_∞v

724

NaF⁺

sodium fluoride cation

²Σ

C_∞v

725

Potassium Fluoride

¹Σ

C_∞v

726

NaCl

Sodium Chloride

¹Σ

C_∞v

727

NaCl^-

sodium chloride anion

²Σ

C_∞v

728

NaCl⁺

sodium chloride cation

²Π

C_∞v

729

KCl

Potassium Chloride

¹Σ

C_∞v

730

CuF

Copper monofluoride

¹Σ

C_∞v

731

LiBr

Lithium Bromide

¹Σ

C_∞v

732

LiBr^-

lithium bromide anion

²Σ

C_∞v

733

LiBr⁺

lithium bromide cation

²Π

C_∞v

734

CuCl

Copper monochloride

¹Σ

C_∞v

735

NaBr

Sodium Bromide

¹Σ

C_∞v

736

NaBr^-

sodium bromide anion

²Σ

C_∞v

737

NaBr⁺

sodium bromide cation

²Π

C_∞v

738

KBr

Potassium Bromide

¹Σ

C_∞v

739

LiF^-

lithium fluoride anion

²Σ

C_∞v

740

LiF⁺

lithium fluoride cation

²Π

C_∞v

741

BeF

Beryllium monofluoride

²Σ

C_∞v

742

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

743

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

744

BeCl

beryllium monochloride

²Σ

C_∞v

745

MgF

Magnesium monofluoride

²Σ

C_∞v

746

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

747

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

748

CaF

Calcium monofluoride

²Σ

C_∞v

749

MgCl

magnesium monochloride

²Σ

C_∞v

750

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

751

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

752

CaCl

calcium monochloride

²Σ

C_∞v

753

TiCl

Titanium Monochloride

⁴Σ

C_∞v

754

ZnF

Zinc monofluoride

²Σ

C_∞v

755

ZnF^-

Zinc monofluoride anion

¹Σ

C_∞v

756

ZnCl

Zinc monochloride

²Σ

C_∞v

757

CaBr

Calcium monobromide

758

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

759

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

760

Boron monofluoride

¹Σ

C_∞v

761

BF^-

Boron monofluoride anion

²Π

C_∞v

762

BF⁺

Boron monofluoride cation

²Σ

C_∞v

763

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

764

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

765

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

766

BCl

boron monochloride

¹Σ

C_∞v

767

BCl^-

boron monochloride anion

²Π

C_∞v

768

BCl⁺

boron monochloride cation

²Σ

C_∞v

769

AlCl

Aluminum monochloride

¹Σ

C_∞v

770

AlCl^-

aluminum monochloride anion

²Π

C_∞v

771

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

772

ScF

Scandium monofluoride

¹Σ

C_∞v

773

BBr

Boron monobromide

¹Σ

C_∞v

774

GaF

Gallium monofluoride

¹Σ

C_∞v

775

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

776

AlBr

Aluminum monobromide

777

GaCl

Gallium monochloride

¹Σ_G

C_∞v

778

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

779

GaBr

Gallium monobromide

780

Fluoromethylidyne

²Π

C_∞v

781

CF^-

carbon monofluoride anion

³Σ

C_∞v

782

CF^-

carbon monofluoride anion

¹Σ

C_∞v

783

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

784

CCl

carbon monochloride

²Π

C_∞v

785

CCl^-

carbon monochloride anion

³Σ

C_∞v

786

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

787

SiF

silicon monofluoride

²Π

C_∞v

788

SiF^-

silicon monofluoride anion

³Σ

C_∞v

789

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

790

SiCl

Clorosilylidyne

²Π

C_∞v

791

SiCl^-

silicon monochloride anion

³Σ

C_∞v

792

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

793

CBr

Carbon monobromide

²Π

C_∞v

794

GeF

Germanium monofluoride

²Π

C_∞v

795

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

796

GeCl

Germanium monochloride

²Π

C_∞v

797

GeCl⁺

Germanium monochloride cation

798

SiBr

Silicon monobromide

²Π

C_∞v

799

SiBr⁺

Silicon monobromide cation

800

nitrogen fluoride

³Σ

C_∞v

801

nitrogen fluoride

¹Σ

C_∞v

802

NF^-

nitrogen monofluorine anion

²Π

C_∞v

803

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

804

NCl

nitrogen monochloride

³Σ

C_∞v

805

NCl

nitrogen monochloride

¹Σ

C_∞v

806

NCl^-

nitrogen monochloride anion

²Π

C_∞v

807

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

808

phosphorus monofluoride

³Σ

C_∞v

809

phosphorus monofluoride

¹Δ

C_∞v

810

PF^-

phosphorus monofluoride anion

²Π

C_∞v

811

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

812

PCl

phosphorus chloride

³Σ

C_∞v

813

PCl

phosphorus chloride

¹Σ

C_∞v

814

PCl^-

phosphorus monochloride anion

²Π

C_∞v

815

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

816

AsF

Arsenic monofluoride

³Σ

C_∞v

817

AsF

Arsenic monofluoride

¹Δ

C_∞v

818

NBr

nitrogen monobromide

³Σ^-

C_∞v

819

AsCl

Arsenic monochloride

³Σ

C_∞v

820

PBr

Phosphorus monobromide

821

Oxygen monofluoride

²Π

C_∞v

822

FO^-

flourine oxide anion

¹Σ

C_∞v

823

FO⁺

fluorine monoxide cation

³Σ

C_∞v

824

ClO

Monochlorine monoxide

²Π

C_∞v

825

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

826

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

827

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

828

Monosulfur monofluoride

²Π

C_∞v

829

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

830

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

831

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

832

SCl

sulfur monochloride

²Π

C_∞v

833

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

834

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

835

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

836

BrO

Bromine monoxide

²Π

C_∞v

837

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

838

BrO⁺

Bromine monoxide cation

839

SeF

Selenium monofluoride

²Π

C_∞v

840

SBr

Sulfur monobromide radical

841

SBr⁺

Sulfur monobromide cation

842

SeCl

Selenium monochloride

²Π

C_∞v

843

SeBr

Selenium monobromide

844

BrCl

Bromine monochloride

¹Σ

C_∞v

845

F₂

Fluorine diatomic

¹Σ_g

D_∞h

846

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

847

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

848

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

849

ClF^-

clorine monofluoride anion

²Σ

C_∞v

850

ClF⁺

clorine monofluoride cation

²Π

C_∞v

851

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

852

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

853

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

854

BrF

Bromine monofluoride

¹Σ

C_∞v

855

BrF^-

bromine fluoride anion

²Σ

C_∞v

856

BrF⁺

bromine fluoride cation

²Π

C_∞v

857

BrCl^-

bromine chloride anion

²Σ

C_∞v

858

BrCl⁺

bromine chloride cation

²Π

C_∞v

859

Br₂

Bromine diatomic

¹Σ_g

D_∞h

860

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

861

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

862

HCF

Fluoromethylene

¹A^'

C_s

863

HCF

Fluoromethylene

³A^"

C_s

864

HCCl

Chloromethylene

¹A^'

C_s

865

HCCl

Chloromethylene

³A^"

C_s

866

HSiF

fluorosilylene

867

HSiCl

Chlorosilylene

868

HSiBr

monobromosilylene

869

CHBr

bromomethylene

¹A^'

C_s

870

CHBr

bromomethylene

³A^"

C_s

871

HOF

Hypofluorous acid

¹A^'

C_s

872

DOCl

Hypochlorous acid-d

¹A^'

C_s

873

HOCl

hypochlorous acid

¹A^'

C_s

874

HOCl⁺

hypochlorous acid cation

875

HOBr

Hypobromous acid

¹A^'

C_s

876

HOBr⁺

Hypobromous acid cation

²A^"

C_s

877

F₂H⁺

Fluorine, protonated

¹A^'

C_s

878

ClFH⁺

Chlorine fluoride, F-protonated

879

FClH⁺

Chlorine fluoride, Cl-protonated

880

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

881

CH₂Br

bromomethyl radical

²A^'

C_s

882

CH₂Br

bromomethyl radical

883

CH₂F

fluoromethyl radical

²A

C_s

884

CH₂F⁺

fluoromethyl cation

885

CH₂Cl⁺

chloromethyl cation

886

CH₂Cl

chloromethyl radical

²A^'

C_s

887

CH₂Cl

chloromethyl radical

²B₁

C_2v

888

NH₂F

monofluoroamine

¹A^'

C_s

889

NH₂Cl

chloramine

¹A^'

C_s

890

CH₃F⁺

methyl fluoride cation

891

CD₃F

methylfluoride-d3

¹A₁

C_3v

892

CH₃F

Methyl fluoride

¹A₁

C_3v

893

CD₃Cl

methyl chloride d3

¹A₁

C_3v

894

CH₃Cl

Methyl chloride

¹A₁

C_3v

895

CH₃Cl⁺

Methyl chloride cation

896

SiH₃F

monofluorosilane

¹A₁

C_3v

897

SiH₃Cl

chlorosilane

¹A₁

C₁

898

CH₃Br

methyl bromide

¹A₁

C_3v

899

GeH₃F

monofluorogermane

900

GeH₃Cl

monochlorogermane

901

SiH₃Br

bromosilane

¹A₁

C_3v

902

NH₃Cl⁺

protonated monochloroammonia

903

CH₃ClH⁺

methyl chloride, protonated

904

NH₄Cl

Ammonium chloride

905

LiNe⁺

Lithium Neon cation

906

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

907

Ar₂

Argon diatomic

¹S_g

D_∞h

908

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

909

Li₃

Lithium trimer

²B₂

C_2v

910

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

911

C₃

carbon trimer

¹Σ_g

D_∞h

912

C₃

carbon trimer

¹A₁

C_2v

913

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

914

SiC₂

Silicon dicarbide

915

C₃H₃

cyclopropenyl radical

²A^'

C_s

916

C₃H₃

Propargyl radical

²B₁

C_s

917

C₃H₃^-

Propargyl anion

¹A₁

C_2v

918

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

919

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

920

C₃H₄

cyclopropene

¹A₁

C_2v

921

CH₂CCH₂

allene

¹A₁

D_2d

922

CH₃CCH

propyne

¹A^'

C_3v

923

C₃H₅

Allyl radical

²A₂

C_2v

924

C₃H₅⁺

Allyl cation

¹A₁

C_2v

925

CH₃CHCH

1-propenyl radical

²A^'

C_s

926

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

927

C₃H₆

Cyclopropane

¹A₁^'

D_3h

928

CH₂CHCH₃

Propene

¹A^'

C_s

929

C₃H₇

n-Propyl radical

²A^"

C₁

930

C₃H₇⁺

cyclopropane, protonated

931

CH₃CHCH₃

Isopropyl radical

²A

C₂

932

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

933

C₃H₈

Propane

¹A₁

C_2v

934

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

935

Si₃H₈

trisilane

936

LiCN

lithium cyanide

¹Σ

C*V LiCN

937

LiCN

lithium cyanide

¹A^'

C_s

938

LiCN

lithium cyanide

¹Σ

C*V LiNC

939

NaCN

Sodium Cyanide

¹Σ

C_∞v

940

NaCN

Sodium Cyanide

¹A

C_s

941

NaCN

Sodium Cyanide

¹Σ

C_∞v

942

KCN

Potassium cyanide

¹Σ

C_∞v

943

KCN

Potassium cyanide

¹Σ

C_∞v

944

KCN

Potassium cyanide

¹A^'

C_s

945

ZnCN

Zinc monocyanide

²Σ

C_∞v

946

ZnNC

Zinc isocyanide

²Σ

C_∞v

947

AlCN

Aluminum monocyanide

948

AlNC

Aluminum isocyanide

949

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

950

CNN

Diazocarbene

951

NCN

Cyanoimidogen

³Σ_g

D_∞h

952

NCN

Cyanoimidogen

¹Σ_g

D_∞h

953

N₃

azide radical

²Π_g

D_∞h

954

N₃⁺

azide cation

³Σ_g

D_∞h

955

N₃⁺

azide cation

³Σ

C_∞v

956

HCCN

cyanomethylene

³A^"

C_s

957

HCCN

cyanomethylene

³Σ

C_∞v

958

HCCN

cyanomethylene

959

HN₃

hydrogen azide

¹A^'

C_s

960

HN₃⁺

Hydrazoic acid cation

961

HNCNH

diiminomethane

¹A

C₂

962

CH₂N₂

diazirine

¹A₁

C_2v

963

CH₂NN

diazomethane

¹A₁

C_2v

964

NH₂CN

cyanamide

¹A^'

C_s

965

NH₂CN

cyanamide

¹A₁

C_2v

966

HNNNH⁺

1,2-Triazadienium

967

NH₂NN⁺

hydrazoic acid, protonated

968

CH₃CN

Acetonitrile

¹A₁

C_3v

969

CH₃CN^-

acetonitrile anion

²E

C_3v

970

CH₃CN^-

acetonitrile anion

²A^'

C_s

971

CH₃CN⁺

Acetonitrile cation

²E

C_3v

972

CH₃NC

methyl isocyanide

¹A₁

C_3v

973

CHNCH₂

2H-Azirine

974

CHNHCH

1H-Azirine

975

H₂CCNH

Ethenimine

976

H₂CNCH

methyleneaminomethylene

977

HCCNH₂

Ethynamine

978

HCNCH₂⁺

2H-Azirine cation

979

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

980

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

981

NH₂CNH⁺

cyanamide, cn protonated

982

NH₃CN⁺

cyanamide, amine protonated

983

CH₂CHNH

vinylazine

²A^"

CS cis

984

CH₂CHNH

vinylazine

²A^"

CS trans

985

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

986

NHCHNH₂

aminomethanimine

¹A

C₁

987

C₂H₅N

Aziridine

¹A^'

C₁

988

CH₂CHNH₂

aminoethene

¹A

C₁

989

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

990

CH₃CHNH

ethanimine

¹A^'

CS NH up

991

CH₃CHNH

ethanimine

¹A^'

CS NH down

992

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

993

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

994

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

995

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

996

CH₃CH₂NH₂

Ethylamine

997

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

998

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

999

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1000

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1001

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1002

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1003

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1004

Li₂S

dilithium sulfide

¹A₁

C_2v

1005

Na₂O

disodium monoxide

¹Σ_g

Linear

1006

Na₂O

disodium monoxide

¹A₁

C_2v

1007

Na₂S

Sodium sulfide

1008

Na₂S

Sodium sulfide

1009

LiO₂

Lithium dioxide

1010

NaO₂

Sodium superoxide

1011

CCO

Dicarbon monoxide

³Σ

C_∞v

1012

CCO

Dicarbon monoxide

¹Π

C_∞v

1013

CNO^-

fulminate

¹Σ

C_∞v

1014

NCO

isocyanato radical

²Π

C_∞v

1015

NCO^-

cyanate

¹Σ

C_∞v

1016

SCN

thiocyanato radical

²Π

C_∞v

1017

BO₂

Boron dioxide

²A^'

D_∞h

1018

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1019

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1020

N₂O

Nitrous oxide

¹Σ

C_∞v

1021

N₂O^-

Nitrous oxide anion

²A^'

C_s

1022

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1023

NNS

Nitrogen sulfide

¹Σ

C_∞v

1024

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1025

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1026

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1027

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1028

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1029

OCS

Carbonyl sulfide

¹Σ

C_∞v

1030

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1031

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1032

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1033

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1034

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1035

TiO₂

Titanium dioxide

¹A₁

C_2v

1036

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1037

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1038

OCSe

Carbonyl selenide

¹Σ

C_∞v

1039

SCSe

Carbon sulfide selenide

1040

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1041

CSe₂

Carbon diselenide

¹A₁

D_∞h

1042

NO₂

Nitrogen dioxide

²A₁

C_2v

1043

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1044

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1045

NSO

sulfinyl amidogen

1046

PO₂

Phosphorus dioxide

²A₁

C_2v

1047

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1048

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1049

SNO

Nitrogen oxide sulfide

1050

AsO₂

Aresenic dioxide

²A₁

C_2v

1051

O₃

Ozone

¹A₁

C_s

1052

O₃^-

Ozone anion

²B₁

C_2v

1053

O₃⁺

Ozone cation

²A₁

C_2v

1054

SO₂

Sulfur dioxide

¹A₁

C_2v

1055

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1056

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1057

SSO

Disulfur monoxide

¹A^'

C_s

1058

S₃

Sulfur trimer

¹A₁

C_2v

1059

S₃

Sulfur trimer

1060

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1061

SeO₂

Selenium dioxide

¹A₁

C_2v

1062

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1063

HCCO

ketenyl radical

²Π

C_∞v

1064

HCCO

ketenyl radical

²A^"

C_s

1065

HCNO

fulminic acid

¹Σ

C_∞v

1066

HCNO

fulminic acid

¹A^'

C_s

1067

HNCO

Isocyanic acid

¹A^'

C_s

1068

HOCN

cyanic acid

¹A^'

C_s

1069

HNCS

Isothiocyanic acid

1070

HNCS

Isothiocyanic acid

1071

HSCN

thiocyanic acid

¹A^'

C_s

1072

HCO₂^-

formate anion

¹A₁

C_2v

1073

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1074

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1075

HCOO

formate neutral radical

²A^'

C_s

1076

HOCO

Hydrocarboxyl radical

¹A^'

cis

1077

HOCO

Hydrocarboxyl radical

¹A^'

trans

1078

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1079

HNO₂

Nitrous acid

¹A^'

C_s

1080

HNO₂⁺

nitrous acid cation

²A^'

C_s

1081

O₃H⁺

protonated ozone

¹A^'

C_s

1082

O₃H⁺

protonated ozone

1083

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1084

C₂H₂O

Oxirene

¹A₁

C_2v

1085

CH₂CO

Ketene

¹A₁

C_2v

1086

CH₂CO⁺

Ketene cation

²B₁

C_2v

1087

HCCOH

ethynol

¹A^'

C_s

1088

CH₂CS

Thioketene

1089

Be(OH)₂

Beryllium hydroxide

1090

Be(OH)₂

Beryllium hydroxide

1091

Be(OH)₂

Beryllium hydroxide

1092

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1093

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1094

NH₂NO

Nitrosamide

¹A

C₁

1095

CH₂O₂

Dioxirane

¹A₁

C_2v

1096

H₂COO

Dioxymethyl radical

²A^'

C_s

1097

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1098

HCOOH

Formic acid

¹A^'

C_s

1099

HCOOH

Formic acid

1100

H₂O₃

Hydrogen trioxide

¹A

C₂

1101

HSSSH

trisulfane

¹A^'

C_s

1102

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1103

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1104

BH₃CO

Borane carbonyl

¹A₁

C_3v

1105

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1106

CH₂CHO

Vinyloxy radical

²A^"

C_s

1107

CH₂COH⁺

ketene, protonated

1108

CH₃CO

Acetyl radical

²A^'

C_s

1109

CH₃CO^-

Acetyl anion

¹A^'

C_s

1110

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1111

CH₂NOH

formaldoxime

¹A^'

C_s

1112

CH₃NO

nitrosomethane

¹A^'

C_s

1113

CHONH₂

formamide

¹A^'

Planar

1114

CHONH₂

formamide

¹A

Non-Planar

1115

CNOH₃

1,2-oxaziridine

¹A

C₁

1116

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1117

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1118

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1119

CHSNH₂

thioformamide

1120

NHCHSH

Methanimidothioic acid

1121

CH₃OO

methylperoxy radical

²A^"

C_s

1122

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1123

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1124

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1125

C₂H₄O⁺

ethylene oxide cation

1126

CH₂CHOH

ethenol

¹A^'

C_s

1127

CH₃CHO

Acetaldehyde

¹A^'

C_s

1128

CH₃CHO⁺

acetaldehyde cation

1129

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1130

C₂H₄S

Thiirane

¹A₁

C_2v

1131

CH₂CHSH

Ethenethiol

1132

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1133

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1134

NH₂CHOH⁺

Formamide, O-protonated

1135

CH₂(OH)₂

methanediol

¹A

C₂

1136

CH₃OOH

Methyl peroxide

¹A

C₁

1137

CH₃SSH

Hydrogen methyl disulfide

1138

HSCH₂SH

Methanedithiol

1139

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1140

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1141

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1142

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1143

NH₂CH₂OH

aminomethanol

1144

CH₃CH₂OH

Ethanol

¹A^'

C_s

1145

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1146

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1147

CH₃CH₂SH

ethanethiol

¹A

C₁

1148

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1149

CH₃SCH₃⁺

dimethyl sulfide cation

1150

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1151

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1152

H₂OCH₃OH

water methanol dimer

¹A

C₁

1153

CuF₂

Copper difluoride

²Π_g

D_∞h

1154

CuF₂

Copper difluoride

1155

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1156

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1157

FCN

Cyanogen fluoride

¹Σ

C_∞v

1158

ClCN

chlorocyanogen

¹Σ

C_∞v

1159

BrCN

Cyanogen bromide

¹Σ

C_∞v

1160

FBO

Boron monofluoride monoxide

1161

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1162

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1163

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1164

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1165

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1166

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1167

BeBr₂

Beryllium bromide

1168

CaBr₂

Calcium dibromide

1169

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1170

FCO

Carbonyl fluoride

²A^'

C_s

1171

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1172

ClCO

carbonyl monochloride

²A^'

C_s

1173

BF₂

Boron difluoride radical

²A₁

C_2v

1174

FNO

Nitrosyl fluoride

¹A^'

C_s

1175

ClNO

Nitrosyl chloride

¹A^'

C_s

1176

FNS

Thionitrosyl fluoride

¹A^'

C_s

1177

FSN

Thiazyl fluoride

¹A^'

C_s

1178

OPCl

Phosphorus oxychloride

1179

BrNO

Nitrosyl bromide

¹A^'

C_s

1180

CF₂

Difluoromethylene

¹A₁

D_∞h

1181

CF₂

Difluoromethylene

³B₁

C_2v

1182

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1183

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1184

CFCl

chlorofluoromethylene

¹A^'

C_s

1185

SiF₂

Silicon difluoride

¹A₁

C_2v

1186

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1187

CCl₂

dichloromethylene

¹A₁

C_2v

1188

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1189

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1190

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1191

GeF₂

Germanium difluoride

¹A₁

C_2v

1192

GeCl₂

Germanium dichloride

¹A₁

C_2v

1193

CBr₂

dibromomethylene

¹A₁

C_2v

1194

CBr₂

dibromomethylene

³B₁

C_2v

1195

FOO

Dioxygen monofluoride radical

²A^"

C_s

1196

FOO⁺

Fluorine dioxide cation

1197

ClOO

chloroperoxy radical

²A^"

C_s

1198

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1199

OClO

Chlorine dioxide

²B₁

D_∞h

1200

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1201

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1202

ClSO

Sulfur chloride oxide

²A^"

C_s

1203

ClS₂

Sulfur chloride

²A^"

C_s

1204

BrOO

Bromine dioxide

1205

OBrO

Bromine dioxide radical

²B₁

C_2v

1206

NF₂

Difluoroamino radical

²B₁

C_2v

1207

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1208

PF₂

Phosphorus difluoride

1209

PF₂⁺

Phosphorus difluoride cation

1210

FClO

chlorosyl fluoride

¹A^'

C_s

1211

F₂O

Difluorine monoxide

¹A₁

C_2v

1212

ClOF

Chlorine hypofluorite

¹A^'

C_s

1213

SF₂

sulfur difluoride

¹A₁

C_2v

1214

SF₂^-

sulfur difluoride anion

²A^'

C_s

1215

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1216

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1217

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1218

SCl₂

Sulfur dichloride

¹A₁

C_2v

1219

SeF₂

Selenium difluoride

1220

BrOCl

Bromine hypochlorite

¹A^'

C_s

1221

SeCl₂

Selenium Dichloride

1222

SBr₂

Sulfur dibromide

1223

SeBr₂

Selenium dibromide

1224

BrOBr

Bromine oxide

¹A₁

C_2v

1225

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1226

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1227

Br₃^-

tribromide anion

1228

SFCl

Sulfur chloride fluoride

1229

HCCF

Fluoroacetylene

¹Σ

C_∞v

1230

HCCCl

Chloroacetylene

¹Σ

C_∞v

1231

HCCBr

bromoacetylene

¹Σ

C_∞v

1232

HFCO

formyl fluoride

¹A^'

C_s

1233

HFCO⁺

formyl fluoride cation

²A^'

C_s

1234

COHCl

Formyl chloride

¹A^'

C_s

1235

COHBr

Formyl bromide

¹A^'

C_s

1236

BHF₂

Difluoroborane

¹A₁

C_2v

1237

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1238

CHCl₂

dichloromethyl radical

²B₁

C_2v

1239

CHCl₂

dichloromethyl radical

²A^'

C_s

1240

CHF₂

difluoromethyl radical

²A

C_s

1241

CHF₂⁺

difluoromethyl cation

1242

CHFCl

Chlorofluoromethyl radical

1243

CHFCl⁺

Chlorofluoromethyl cation

1244

CHCl₂⁺

dichloromethyl cation

1245

CHBr₂

dibromomethyl radical

1246

HOClO

Chlorous acid

¹A

C₁

1247

NHF₂

difluoramine

1248

NHCl₂

dichloroamine

1249

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1250

CH₂FCl

fluorochloromethane

¹A^'

C_s

1251

SiH₂F₂

difluorosilane

1252

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1253

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1254

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1255

CH₂Br₂

dibromomethane

¹A₁

C_2v

1256

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1257

CH₃MgBr

Methyl Magnesium Bromide

1258

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1259

CH₂CHF⁺

fluoroethene cation

²A^"

C_s

1260

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1261

C₂H₃Br

vinyl bromide

¹A^'

C_s

1262

CH₂FOH

fluoromethanol

1263

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1264

CHClCH₃

1-chloroethyl radical

²A

C₁

1265

C₂H₅F

fluoroethane

¹A^'

C_s

1266

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1267

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1268

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1269

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1270

C₄

Carbon tetramer

³Σ_g

D_∞h

1271

C₄

Carbon tetramer

1272

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1273

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1274

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1275

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1276

C₄H₄

cyclobutadiene

¹A_g

D_2h

1277

C₄H₄

Tetrahedrane

1278

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1279

C₄H₆

1-Methylcyclopropene

¹A

C₁

1280

C₄H₆

Cyclobutene

¹A₁

C_2v

1281

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1282

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1283

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1284

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1285

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1286

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1287

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1288

C₄H₈

methylcyclopropane

¹A^'

C_s

1289

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1290

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1291

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1292

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1293

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1294

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1295

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1296

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1297

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1298

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1299

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1300

SiH(CH₃)₃

trimethylsilane

¹A₁

C_3v

1301

Li₃N

trilithium nitride

¹A^'

D_3h

1302

Li₃N

trilithium nitride

¹A₁

C_3v

1303

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1304

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1305

P₄

Phosphorus tetramer

¹A₁

T_d

1306

As₄

Arsenic tetramer

¹A₁

T_d

1307

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1308

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1309

H₂CNCN

cyanamide, methylene

1310

HNCCNH

Ethenediimine

1311

C₃H₃N

acrylonitrile

¹A^'

C_s

1312

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1313

CH₃N₃

methyl azide

¹A^'

C_s

1314

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1315

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1316

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1317

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1318

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1319

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1320

H₂NCHCHNH₂

diaminoethylene

1321

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1322

CH₆N₃⁺

guanidinium

¹A₁

D₃

1323

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1324

CH₇N₃

triaminomethane

1325

C₄H₈

cyclobutane

¹A₁

D_2d

1326

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1327

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1328

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1329

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1330

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1331

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1332

N(SiH₃)₃

trisilylamine

1333

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1334

(CH₃)₃NH⁺

protonated trimethyl amine

1335

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1336

K₂O₂

dipotassium dioxide

1337

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1338

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1339

ONNO

NO dimer

¹A_g

trans C2H

1340

ONNO

NO dimer

¹A₁

cis C2V

1341

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1342

CO₃^--

carbonate

¹A₁^'

D_3h

1343

CS₃^--

Carbonotrithioate

1344

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1345

NO₃^-

nitrate anion

¹A₁^'

D_3h

1346

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1347

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1348

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1349

SO₃^--

Sulfate dianion

1350

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1351

SeO₃

selenium trioxide

¹A₁^'

D_3h

1352

S₄

Sulfur tetramer

1353

S₄

Sulfur tetramer

1354

S₄

Sulfur tetramer

1355

HCO₃^-

bicarbonate anion

¹A^'

C_s

1356

HNO₃

Nitric acid

¹A^'

C_s

1357

NH₂NO₂

nitramide

¹A^'

C_s

1358

C₃H₂O

Propadienal

1359

C₃H₂O

Propadienal

1360

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1361

C₂H₂O₂⁺

Ethanedial cation

²A_G

C_2h

1362

H₂CO₃

Carbonic acid

¹A₁

C_2v

1363

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1364

H₂SO₃

Sulfurous acid

¹A^'

C_s

1365

C₂H₃NO

Nitrosoethylene

1366

CH₃NCO

methylisocyante

1367

HOCH₂CN

cyanomethanol

1368

CH₃COO^-

acetate anion

¹A^'

eclipsed

1369

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1370

CH₃ONO

Methyl nitrite

¹A^'

C₁

1371

NH₂COOH

Carbamic acid

¹A^'

C_s

1372

NH₂COOH

Carbamic acid

¹A

C₁

1373

H₃BO₃

Boric acid

¹A^'

C_3h

1374

H₃AlO₃

Aluminum hydroxide

1375

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1376

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1377

C₃H₄O

allenol

¹A^'

C_s

1378

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1379

C₃H₄O

Methylketene

¹A^'

C_s

1380

CH₂CHCHO

Acrolein

¹A^'

C_s

1381

CH₂CHCHO

Acrolein

1382

NH₂CONH₂

Urea

¹A

C₂

1383

NH₂CONH₂

Urea

¹A^'

C_s

1384

NH₂CONH₂

Urea

¹A₁

C_2v

1385

NH₂CONH₂⁺

Urea cation

²A₂

C₂

1386

NH₂CSNH₂

Thiourea

¹A

C₂

1387

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1388

CH₃COOH

Acetic acid

¹A^'

C_s

1389

CH₃OCHO

methyl formate

¹A^'

C_s

1390

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1391

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1392

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1393

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1394

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1395

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1396

CH₂C(OH)NH₂

1-amino vinyl alchohol

1397

CH₃C(OH)=NH

Ethaninidic acid

1398

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1399

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1400

CH₃CONH₂

Acetamide

¹A^'

C₁

1401

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1402

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1403

CH₃CSNH₂

Ethanethioamide

1404

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1405

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1406

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1407

C₃H₅OH

Cyclopropanol

¹A

C₁

1408

C₃H₆O

2-Propen-1-ol

¹A

C₁

1409

C₃H₆O

Acetone enol

¹A^'

C_s

1410

C₃H₆O

Oxetane

¹A₁

C_2v

1411

C₃H₆O

Oxetane

¹A^'

C_s

1412

C₃H₆O

Propylene oxide

¹A

C₁

1413

CH₃CH₂CHO

Propanal

¹A^'

C_s

1414

CH₃COCH₃

Acetone

¹A₁

C_2v

1415

CH₃COCH₃

Acetone

³A^"

C_s

1416

CH₃COCH₃^-

acetone anion

²A^'

C_s

1417

C₃H₆S

Thietane

¹A^'

C_s

1418

C₃H₆S

Thiirane, methyl-

¹A

C₁

1419

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1420

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1421

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1422

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1423

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1424

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1425

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1426

C₃H₇OH

1-Propanol

¹A^'

C_s

1427

C₃H₇OH

1-Propanol

1428

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1429

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1430

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1431

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1432

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1433

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1434

Li₂F₂

Lithium fluoride dimer

1435

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1436

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1437

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1438

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1439

FNO₂

Nitryl fluoride

¹A₁

C_2v

1440

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1441

ClNO₂

Nitryl chloride

¹A₁

C_2v

1442

ClONO

chlorine nitrite

¹A^'

CS cis

1443

BrONO

Bromine nitrite

¹A^'

CS trans

1444

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1445

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1446

CF₂O

Carbonic difluoride

¹A₁

C_2v

1447

CF₂O⁺

Carbonic difluoride cation

1448

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1449

CCl₂O

Phosgene

¹A₁

C_2v

1450

Cl₂CS

Thiophosgene

¹A₁

C_2v

1451

COBr₂

Carbonic dibromide

¹A₁

C_2v

1452

BF₃

Borane, trifluoro-

¹A^'

D_3h

1453

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1454

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1455

BF₃⁺

boron trifluoride cation

1456

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1457

BClF₂

Chlorodifluoroborane

1458

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1459

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1460

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1461

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1462

BCl₃⁺

Boron Trichloride cation

1463

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1464

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1465

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1466

BBr₃

Boron tribromide

¹A₁^'

D_3h

1467

ClO₃^-

chlorate anion

¹A₁

C_3v

1468

CF₃

Trifluoromethyl radical

²A₁

C_3v

1469

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1470

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1471

CF₂Cl

difluorochloromethyl radical

1472

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1473

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1474

CFCl₂

dichlorofluoromethyl radical

1475

CCl₃

Trichloromethyl radical

²A₁

C₃

1476

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1477

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1478

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1479

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1480

CBr₃

tribromomethyl radical

1481

ClO₂F

Chloryl fluoride

¹A^'

C_s

1482

F₂SO

Thionyl Fluoride

¹A^'

C_s

1483

ClOOCl

Dichlorine dioxide

¹A

C₂

1484

FSSF

Difluorodisulfane

¹A

C₂

1485

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1486

SOCl₂

thionyl chloride

¹A^'

C_s

1487

SSCl₂

Thiothionyl chloride

1488

SeOCl₂

selenium oxychloride

¹A^'

C_s

1489

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1490

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1491

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1492

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1493

NCl₃

nitrogen trichloride

¹A₁

C_3v

1494

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1495

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1496

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1497

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1498

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1499

ClSSCl

Disulfur dichloride

¹A

C₂

1500

SF₃

Sulfur trifluoride

²A^'

C_s

1501

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1502

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1503

BrF₃

Bromine trifluoride

¹A₁

C_2v

1504

HClO₃

Chloric Acid

¹A^'

C_s

1505

HClO₃

Chloric Acid

¹A

C₁

1506

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1507

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1508

SiHF₃

trifluorosilane

1509

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1510

CDCl₃

trichloromethane-d

¹A₁

C_3v

1511

CHCl₃

Chloroform

¹A₁

C_3v

1512

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1513

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1514

CHFClBr

fluorochlorobromomethane

¹A

C₁

1515

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1516

CHBr₂F

dibromofluoromethane

1517

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1518

CHBr₃

bromoform

¹A₁

C_3v

1519

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1520

AsF₃H⁺

Arsenic trifluoride, protonated

1521

C₂H₂F₂

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

¹A_g

C_2h

1522

C₂H₂F₂

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

¹A₁

C_2v

1523

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1524

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1525

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1526

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1527

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1528

CHClCHCl

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

¹A_g

C_2h

1529

CHClCHCl

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

¹A₁

C_2v

1530

CHBrCHBr

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

1531

CHBrCHBr

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

1532

CH₃COF

Acetyl fluoride

¹A^'

NULL

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

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1561

B₅H₉

pentaborane9

1562

C₅H₄

pentatetraene

1563

C₅H₅

cyclopentadienyl radical

²E₁^"

D_5h

1564

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1565

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1566

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1567

C₅H₆

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

¹A^'

C_s

1568

C₅H₆

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

¹A^'

C_s

1569

C₅H₆

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

¹A^'

C_s

1570

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1571

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1572

C₅H₆

Propellane

¹A₁

D_3h

1573

C₅H₇

1,3-pentadienyl radical

²B₁

C_2v

1574

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1575

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1576

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1577

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1578

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1579

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1580

C₅H₈

1,4-Pentadiene

¹A

C₂

1581

C₅H₈

2,3-Pentadiene

¹A

C₁

1582

C₅H₈

Bicyclo[1.1.1]pentane

1583

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1584

C₅H₈

Cyclopentene

¹A^'

C_s

1585

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1586

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1587

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1588

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1589

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1590

C₅H₁₀

Cyclopentane

¹A

C₁

1591

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1592

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1593

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1594

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1595

C₅H₁₂

Pentane

¹A₁

C_2v

1596

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1597

Si(CH₃)₄

tetramethylsilane

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(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1625

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1626

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1627

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1628

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1629

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1630

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1631

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1632

B₂O₃

diboron trioxide

1633

B₂O₃

diboron trioxide

1634

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1635

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1636

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1637

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1638

PO₄^---

phosphate

¹A₁

T_d

1639

SO₄^--

sulfate

¹A₁

T_d

1640

HOONO₂

peroxy nitric acid

¹A

C₁

1641

HSO₄^-

bisulfate anion

¹A^'

C_s

1642

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1643

CHOOCHO

diformyl ether

1644

H₂SO₄

Sulfuric acid

¹A

C₁

1645

H₂SeO₄

Selenic acid

¹A

C₂

1646

C₃H₃NO

Isoxazole

¹A^'

C_s

1647

C₃H₃NO

Oxazole

¹A^'

C_s

1648

C₃H₃NS

Thiazole

1649

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1650

C₄H₄O

Furan

¹A₁

C₂

1651

C₄H₄O⁺

Furan cation

¹A₁

C₂

1652

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1653

C₄H₄S

Thiophene

¹A₁

C_2v

1654

C₄H₄Se

selenophene

1655

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1656

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1657

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1658

C₃H₄O₂

propanedial

¹A

C₁

1659

C₃H₄O₂

propenalol

¹A^'

C_s

1660

HOCHCCHOH

allenediol

¹A

C₂

1661

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1662

C₂H₄O₃

trioxolane124

¹A

C₂

1663

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1664

CH₂CHCONH₂

Acrylamide

¹A

C_s

1665

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1666

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1667

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1668

H₂NCH₂COOH

Glycine

¹A^'

C_s

1669

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1670

C₄H₆O

cis-2-butenal

¹A

C_s

1671

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1672

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1673

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1674

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1675

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1676

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1677

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1678

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1679

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1680

CH₂CHSCHCH₂

Divinyl sulfide

1681

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1682

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1683

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1684

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1685

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1686

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1687

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1688

C₃H₇NO

dimethylformamide

¹A^'

C_s

1689

C₃H₇NO

Propanamide

¹A^'

C₁

1690

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1691

C₄H₈O

Cyclobutanol

¹A^'

C₁

1692

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1693

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1694

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1695

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1696

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1697

C₃H₈O₂

1,3-Propanediol

¹A

C₁

1698

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1699

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1700

C₃H₈O₂

Propylene glycol

¹A

C₁

1701

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1702

C₄H₁₀O

1-Butanol

¹A^'

C_s

1703

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1704

C₄H₁₀O

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

¹A

C₁

1705

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

1706

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1707

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1708

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1709

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1710

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1711

C₄H₉SH

1-Butanethiol

1712

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1713

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

1714

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1715

FNO₃

Fluorine nitrate

¹A^'

C_s

1716

BrONO₂

Bromine nitrate

¹A^'

C_s

1717

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1718

ClO₄^-

perchlorate anion

¹A₁

T_d

1719

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1720

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1721

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1722

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1723

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1724

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1725

CF₄

Carbon tetrafluoride

¹A₁

T_d

1726

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1727

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1728

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1729

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1730

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1731

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1732

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1733

CCl₄

Carbon tetrachloride

¹A₁

T_d

1734

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1735

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1736

CBrCl₂F

bromodichlorofluoromethane

1737

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1738

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1739

CBr₂ClF

dibromochlorofluoromethane

1740

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1741

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1742

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1743

CBr₄

Carbon tetrabromide

¹A₁

T_d

1744

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1745

GeBr₄

Germanium tetrabromide

1746

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1747

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1748

SeF₄

Selenium tetrafluoride

1749

SCl₄

Sulfur tetrachloride

1750

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1751

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1752

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1753

HClO₄

perchloric acid

¹A

C_s

1754

HSO₃F

Fluorosulfonic acid

¹A

C₁

1755

CF₃OH

trifluoromethanol

¹A^'

C_s

1756

CH₂ClCCCl

1,3-dichloropropyne

1757

CHCl₂CCH

3,3-dichloropropyne

1758

CHCl₂CHO

dichloroacetaldehyde

1759

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1760

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1761

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1762

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1763

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1764

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1765

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1766

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1767

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1768

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1769

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1770

CH₂FCH₂CH₂F

1,3-difluoropropane

1771

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1772

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1773

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1774

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1775

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1776

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1777

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1778

CH₃CClCHCH₃

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

¹A^'

C_s

1779

CH₃CClCHCH₃

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

¹A^'

C_s

1780

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1781

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1782

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1783

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1784

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1785

C₂H₂N₂O

Furazan

1786

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1787

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1788

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1789

C₆H₄

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

¹A_g

C_s

1790

C₆H₄

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

¹A₁

C_2v

1791

C₆H₄

Benzyne

¹A₁

C_2v

1792

C₆H₅

phenyl

²A₁

C_2v

1793

C₆H₅^-

phenyl anion

¹A₁

C_2v

1794

C₆H₆

Prismane

1795

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1796

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1797

C₆H₆

Benzene

¹A_1g

D_6h

1798

C₆H₆

Benzvalene

¹A₁

C_2v

1799

C₆H₆

Dewar Benzene

1800

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1801

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1802

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1803

C₆H₈

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

¹A_g

C_s

1804

C₆H₈

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

¹A^'

C_2h

1805

C₆H₈

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

¹A₁

C_2v

1806

C₆H₈

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

¹A₁

C_2v

1807

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1808

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1809

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1810

C₆H₈

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

¹A_g

D_2h

1811

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1812

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1813

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1814

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1815

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1816

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1817

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1818

C₆H₁₀

1-Hexyne

¹A^'

C_s

1819

C₆H₁₀

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

¹A_g

C_2h

1820

C₆H₁₀

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

¹A^'

C_s

1821

C₆H₁₀

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

¹A^'

C_s

1822

C₆H₁₀

2-Hexyne

¹A^'

C₁

1823

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1824

C₆H₁₀

cyclohexene

¹A

C₂

1825

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1826

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1827

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1828

C₆H₁₂

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

¹A

C_s

1829

C₆H₁₂

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

¹A_g

C_2h

1830

C₆H₁₂

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

¹A^'

C_s

1831

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1832

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1833

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1834

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1835

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1836

C₆H₁₂

3-methylenepentane

¹A

C₁

1837

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A^'

C_s

1838

C₆H₁₂

cis-1,3-dimethylcyclobutane

¹A₁

C_2v

1839

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1840

C₆H₁₂

Cyclohexane

¹A

twist boat

1841

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1842

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1843

C₆H₁₂

hex-1-ene

¹A^'

C_s

1844

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1845

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1846

C₆H₁₄

Hexane

¹A_g

C_2h

1847

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1848

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1849

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1850

N₃P₃

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

1851

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1852

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1853

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1854

CH₃N₅

5-Aminotetrazole

¹A

C₁

1855

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1856

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1857

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1858

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1859

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1860

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1861

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1862

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1863

C₅H₅N

Pyridine

¹A₁

C_2v

1864

B₃N₃H₆

borazine

¹A₁^'

D_3h

1865

C₆H₆

Fulvene

¹A₁

C_2v

1866

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1867

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1868

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1869

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1870

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1871

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1872

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1873

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1874

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1875

C₅H₉N

Pentanenitrile

¹A^'

C_s

1876

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1877

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1878

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1879

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1880

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1881

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1882

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1883

C₂O₄^--

oxalate anion

¹A_g

D_2h

1884

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1885

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1886

C₃H₂O₃

vinylene carbonate

1887

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1888

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1889

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1890

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1891

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1892

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1893

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1894

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1895

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1896

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1897

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1898

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1899

C₄H₅NS

4-Methylthiazole

¹A

C₁

1900

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1901

C₅H₆O

2H-Pyran

1902

C₅H₆O

2-methylfuran

¹A^'

C_s

1903

C₅H₆O

3-Methylfuran

¹A^'

C_s

1904

C₅H₆O

Pentadienal

1905

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1906

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1907

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1908

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1909

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1910

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1911

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1912

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1913

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1914

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1915

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1916

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1917

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1918

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1919

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1920

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1921

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1922

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1923

C₄H₇NO

Methacrylamide

¹A

C₁

1924

C₄H₇NO

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

¹A^'

C₁

1925

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1926

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1927

C₃H₇ONO

Propyl nitrite

¹A

C₁

1928

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1929

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1930

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1931

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1932

NH₂COOC₂H₅

Urethane

¹A

C₁

1933

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1934

C₅H₈O

Cyclopentanone

¹A

C₂

1935

C₅H₈O

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

¹A

C₁

1936

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1937

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1938

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1939

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1940

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1941

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1942

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1943

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1944

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1945

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1946

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1947

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1948

C₄H₉NO

Butanamide

¹A

C₁

1949

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1950

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1951

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1952

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1953

C₅H₁₀O

2-Pentanone

¹A^'

C_s

1954

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1955

C₅H₁₀O

Cyclopentanol

¹A

C₁

1956

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1957

C₅H₁₀O

Pentanal

¹A^'

C₁

1958

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1959

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1960

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1961

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1962

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1963

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1964

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1965

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1966

C₄H₁₀O₂

1,4-Butanediol

1967

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1968

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1969

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1970

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1971

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1972

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1973

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1974

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1975

C₅H₁₂O

2-Pentanol

¹A

C₁

1976

C₅H₁₂O

3-Pentanol

¹A

C₁

1977

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1978

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1979

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1980

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1981

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1982

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1983

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1984

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1985

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1986

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1987

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1988

C₅H₁₂S

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

¹A^'

C₁

1989

C₄F₂

difluorobutadiyne

1990

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1991

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1992

CF₃CN⁺

Acetonitrile, trifluoro- cation

²A^'

C_s

1993

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

1994

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1995

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1996

C₂F₄⁺

Tetrafluoroethylene cation

²B_3u

D_2h

1997

C₂ClF₃

Ethene, chlorotrifluoro-

1998

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1999

CFClCClF

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

¹A_G

C_2h

2000

CFClCFCl

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

¹A₁

C_2v

2001

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2002

C₂Br₄

tetrabromoethene

2003

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2004

SiF₅^-

silicon pentafluoride anion

2005

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

2006

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2007

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2008

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2009

SF₅

Sulfur pentafluoride

²A₁

C_4v

2010

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2011

BrF₅

bromine pentafluoride

¹A₁

C_4v

2012

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2013

CHFClCHClF

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

¹A_G

C_i

2014

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2015

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2016

CHFClCHFCl

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

¹A

C₂

2017

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2018

CHCl₂CHCl₂

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

2019

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2020

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2021

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2022

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2023

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2024

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2025

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2026

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2027

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2028

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2029

C₄H₈Cl₂

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

¹A_g

C_i

2030

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2031

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2032

C₄H₈O₂

Butanoic acid

¹A

C₁

2033

C₆H₅CH₂

benzyl radical

²B₁

C_s

2034

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2035

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2036

C₆H₅CH₃

toluene

¹A^'

C_s

2037

C₇H₈

Norbornadiene

¹A₁

C_2v

2038

C₇H₁₂

Norbornane

¹A₁

C_2v

2039

C₇H₁₄

cycloheptane

¹A

C₂

2040

C₇H₁₆

2-methylhexane

¹A

C₁

2041

C₇H₁₆

3-methylhexane

¹A

C₁

2042

C₇H₁₆

heptane

¹A₁

C_2v

2043

CH(CN)₃

tricyanomethane

2044

HN=C=C(CN)₂

Dicyanoketenimine

2045

C₆H₇N

2-Methylpyridine

¹A^'

C_s

2046

C₆H₅NH₂

aniline

¹A^'

C_s

2047

C₆H₁₅N

triethylamine

¹A

C₃

2048

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

2049

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2050

C₅H₄O₂

furfural

¹A^'

OCCO cis

2051

C₅H₄O₂

furfural

¹A^'

OCCO trans

2052

C₆H₅O

phenoxy radical

²B₁

C_2v

2053

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

2054

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

2055

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

2056

C₅H₅NO

2-Pyridinol

¹A^'

C_s

2057

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

2058

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

2059

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

2060

C₅H₅NO

3-Pyridinol

¹A^'

C_s

2061

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

2062

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

2063

C₅H₅NO

4-Pyridinol

¹A^'

C_s

2064

C₆H₅OH

phenol

¹A^'

C_s

2065

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2066

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2067

C₅H₈O₂

Acetylacetone

2068

C₇H₁₀

Norbornene

2069

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2070

C₆H₁₂O

Oxepane

2071

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2072

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2073

F₂CCCF₂

tetrafluoroallene

2074

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2075

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2076

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2077

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2078

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2079

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2080

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2081

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2082

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2083

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2084

C₆H₅Br

bromobenzene

¹A₁

C_2v

2085

C₈H₆

Calicene

¹A₁

C_2v

2086

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2087

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2088

C₈H₆

Pentalene

¹A_g

C_2h

2089

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2090

C₈H₈

cubane

¹A_1G

O_h

2091

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2092

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2093

CH₃C₆H₄CH₃

meta-xylene

¹A^'

C_s

2094

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2095

C₈H₁₆

cyclooctane

¹A₁

D_4d

2096

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2097

C₈H₁₈

Octane

¹A_G

C_2h

2098

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2099

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2100

S₄N₄

Tetrasulfur tetranitride

2101

S₈

Octasulfur

¹A₁

D_4d

2102

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2103

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2104

C₆H₅OCH₃

Anisole

¹A^'

C_s

2105

C₅H₉NO₂

Proline

¹A

C₁

2106

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2107

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2108

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2109

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2110

CF₂ClCFCl₂

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

¹A

C₁

2111

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2112

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2113

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2114

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2115

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2116

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2117

C₆H₄Cl₂

1,4-dichlorobenzene

2118

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2119

C₉H₈

Indene

¹A^'

C_s

2120

C₉H₈

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

¹A₁

D_2d

2121

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2122

C₉H₂₀

Nonane

¹A₁

C_2v

2123

C(CN)₄

tetracyanomethane

¹A₁

T_d

2124

C₈H₇N

Indole

¹A^'

C_s

2125

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2126

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2127

C₆H₅COOH

benzoic acid

¹A^'

C_s

2128

CH₃COC₆H₅

acetophenone

¹A

C₁

2129

C₃Cl₃N₃

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

¹A₁^'

D_3h

2130

C₃F₆

hexafluoropropene

2131

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2132

C₈H₁₈O

1-Octanol

2133

C₁₀H₈

Azulene

¹A₁

C_2v

2134

C₁₀H₈

naphthalene

¹A_g

D_2h

2135

C₁₀H₁₀

bullvalene

2136

C₁₀H₁₆

adamantane

¹A₁

T_d

2137

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2138

C₁₀H₂₂

Decane

¹A_G

C_2h

2139

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2140

C₄F₆

perfluorobutadiene

¹A

C₂

2141

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2142

C₃F₈

perfluoropropane

¹A₁

C_2v

2143

Fe(C₅H₅)₂

ferrocene

¹A₁^'

D_5h

2144

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2145

C₁₂H₈

biphenylene

¹A_g

D_2h

2146

C₁₂H₁₀

biphenyl

¹A

D₂

2147

C₁₂H₁₀

Heptalene

¹A

C₂

2148

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2149

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2150

S₂F₁₀

disulphur decafluoride

2151

C₁₃H₁₀

Fluorene

2152

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2153

C₁₄H₁₄

Bibenzyl

¹A

C₂

2154

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2155

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2156

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2157

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2158

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2159

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	H⁺	Hydrogen atom cation	h+
5	HeH⁺	Helium hydride cation	heh+
6	Zn^-	Zinc atom anion	zn-
7	Zn⁺	Zinc atom cation	zn+
8	Ti^-	Titanium atom anion	ti-
9	Ti⁺	Titanium atom cation	ti+
10	Sn	Tin atom	sn
11	Sn⁺	Tin cation	sn+
12	CH⁺	Methylidyne cation	ch+
13	SiH₄⁺	Silane cation	sih4+
14	SnH₄	Stannane	snh4
15	Sb	Antimony atom	sb
16	SbH	Antimony monohydride	sbh
17	SbH₃	Stibine	sbh3
18	Cr	Chromium atom	cr
19	Te	Tellurium atom	te
20	Te⁺	Tellurium atom cation	te+
21	TeH	Telluryl radical	teh
22	H₂Te	Hydrogen Telluride	h2te
23	Mn	Manganese atom	mn
24	I	Iodine atom	iodine
25	I^-	Iodine atom anion	iodine-
26	I⁺	Iodine atom cation	iodine+
27	HI	Hydrogen iodide	hi
28	HI⁺	Hydrogen iodide cation	hi+
29	H₂I⁺	Iodonium	h2i+
30	Xe	Xenon atom	xe
31	NeH⁺	neon hydrogen cation	neh+
32	XeH⁺	Xenon, protonated	xeh+
33	Co	Cobalt atom	cobalt
34	Ni	Nickel atom	ni
35	LiK	Lithium Potassium	lik
36	NaK	Sodium Potassium	nak
37	Ge₂	Germanium diatomic	ge2
38	CCH₂	vinylidene	vinylidene
39	CuCH₃	monomethyl copper	cuch3
40	GeH₃CH₃	methyl germane	geh3ch3
41	SbN	Antimony nitride	sbn
42	TeO	Tellurium monoxide	teo
43	Te₂	Tellurium diatomic	te2
44	HNS	Sulfur imide	hns
45	HNS^-	Sulfur imide anion	hns-
46	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
47	LiI	Lithium Iodide	lii
48	NaI	Sodium Iodide	nai
49	KI	Potassium Iodide	ki
50	ZnF⁺	Zinc monofluoride cation	znf+
51	AlI	Aluminum monoiodide	ali
52	SbF	Antimony monofluoride	sbf
53	SbCl	Antimony monochloride	sbcl
54	IO	Iodine monoxide	io
55	IF	Iodine monofluoride	if
56	ICl	Iodine monochloride	icl
57	IBr	Iodine monobromide	ibr
58	I₂	Iodine diatomic	i2
59	I₂⁺	Iodine diatomic cation	i2+
60	HOI	Hypoiodous acid	hoi
61	FHF	Hydrogen difluoride	fhf
62	FHF^-	Hydrogen difluoride anion	fhf-
63	H₂F₂	Hydrogen fluoride dimer	h2f2
64	CH₃I	methyl iodide	ch3i
65	SiH₃I	Silyl Iodide	sih3i
66	Ne₂	Neon diatomic	ne2
67	CuCN	Copper cyanide	cucn
68	N₃^-	azide anion	n3-
69	HCNN	diazomethyl radical	hcnn
70	NH₂BHNH₂	diaminoborane	nh2bhnh2
71	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
72	SCN^-	thiocyanide anion	scn-
73	SCTe	Carbon sulfide Telluride	scte
74	S₃^-	Sulfur trimer anion	s3-
75	TeO₂	Tellurium Dioxide	teo2
76	CS₂H⁺	Carbon disulfide, protonated	cs2h+
77	HNNO	nitrosoazane	hnno
78	CH₂OOH	CH2OOH radical	ch2ooh
79	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
80	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
81	CH₃OCH₂	methoxymethyl radical	ch3och2
82	ICN	Cyanogen iodide	icn
83	INO	Nitrosyl iodide	ino
84	I₃^-	triiodide	i3-
85	CH₂FI	fluoroiodomethane	ch2fi
86	CH₂ClI	chloroiodomethane	ch2cli
87	CH₂BrI	bromoiodomethane	ch2bri
88	CH₂I₂	Diiodomethane	ch2i2
89	C₂H₃I	Vinyl iodide	c2h3i
90	CH₃OCl	methyl hypochlorite	ch3ocl
91	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
92	C₂H₅I	Ethyl iodide	c2h5i
93	XeF₂	Xenon difluoride	xef2
94	B(CH₃)₃	trimethylborane	bme3
95	CH₅N₃	Guanidine	guanidine
96	C₃H₇N	Azetidine	azet
97	Li₂O₂	dilithium dioxide	li2o2
98	TeO₃	Tellurium trioxide	teo3
99	HSO₃	Hydroxysulfonyl radical	hso3
100	C₂H₂CO	cyclopropenone	c2h2co
101	HCCCHO	2-propynal	hcccho
102	H₂CS₃	thiocarbonic acid	h2cs3
103	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
104	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
105	C₂H₅OO	ethylperoxy radical	c2h5oo
106	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
107	Na₂F₂	Sodium Fluoride Dimer	na2f2
108	BF₃^-	Borane, trifluoro- anion	bf3-
109	AlBr₃	Aluminum Bromide	albr3
110	ClO₃	Chlorine trioxide	clo3
111	BrO₃^-	Bromate anion	bro3-
112	FOOF	Perfluoroperoxide	foof
113	SbF₃	Antimony Trifluoride	sbf3
114	SbCl₃	Antimony Trichloride	sbcl3
115	AsBr₃	Arsenic tribromide	asbr3
116	NI₃	Nitrogen triiodide	ni3
117	PI₃	Phosphorus triiodide	pi3
118	IF₃	iodone trifluoride	if3
119	CHF₂I	difluoroiodomethane	chf2i
120	CHFClI	fluorochloroiodomethane	chfcli
121	CHCl₂I	dichloroiodomethane	chcl2i
122	CHI₃	Iodoform	chi3
123	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
124	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
125	CH₂ClCHO	chloroacetaldehyde	ch2clcho
126	CH₂CFCH₃	2-fluoropropene	2fpro
127	CH₃CH₂CH₂Br	n-propyl bromide	prbr
128	CH₃CHBrCH₃	i-propyl bromide	iprbr
129	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
130	C₅H₈	1-pentyne	a1pentyne
131	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
132	C₂H₃N₃	1H-1,2,4-Triazole	c288880
133	C₄H₅N	2H-pyrrole	pyrrole2
134	C₄H₅N	3H-pyrrole	pyrrole3
135	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
136	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
137	CHOCOOH	oxo acetic acid	oaa
138	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
139	H₃PO₄	Phosphoric Acid	h3po4
140	C₄H₈O	Furan, tetrahydro-	thf
141	C₄H₁₀O⁺	1-Butanol cation	butanol1+
142	ClONO₂	Chlorine nitrate	clono2
143	SO₂F₂	Sulfuryl fluoride	so2f2
144	CCl₄⁺	Carbon tetrachloride cation	ccl4+
145	CF₃I	trifluoroiodomethane	cf3i
146	GeCl₄	Germanium Tetrachloride	gecl4
147	CCl₃I	trichloroiodomethane	ccl3i
148	CFClBrI	fluorochlorobromoiodomethane	cfclbri
149	CF₂I₂	difluorodiiodomethane	cf2i2
150	CCl₂I₂	dichlorodiiodomethane	ccl2i2
151	CBr₃I	tribromoiododmethane	cbr3i
152	CI₄	tetraiodomethane	ci4
153	SiI₄	silicon tetraiodide	sii4
154	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
155	CHClCCHCl	1,3-dichloroallene	chclcchcl
156	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
157	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
158	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
159	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
160	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
161	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
162	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
163	C₄H₉F	1-fluorobutane	butaf1
164	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
165	XeF₄	Xenon tetrafluoride	xef4
166	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
167	C₆H₆⁺	Benzene cation	c6h6+
168	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
169	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
170	C₆H₁₂	(E)-2-Hexene	e2hexene
171	C₆H₁₂	(Z)-hex-2-ene	z2hexene
172	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
173	C₅H₅N	E-2,4-pentadienenitrile	bdcn
174	Li₂CO₃	Lithium Carbonate	li2co3
175	C₄H₄O₂	2(5H)-Furanone	furanone
176	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
177	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
178	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
179	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
180	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
181	C₂FCl₃	fluorotrichloroethene	c2fcl3
182	SbCl₅	Antimony pentachloride	sbcl5
183	IF₅	pentafluoroiodine	if5
184	CF₃CHO	trifluoroacetaldehyde	cf3cho
185	CCl₃CHO	trichloroacetaldehyde	ccl3cho
186	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
187	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
188	C₇H₈	cycloheptatriene	cht
189	C₇H₈	Quadricyclane	qucy
190	C₆H₁₃N	2-Methylpiperidine	pip2m
191	C₆H₁₃N	cyclohexanamine	cham
192	C₄H₂O₃	Maleic Anhydride	malan
193	C₆H₆O	2,4-Cyclohexadienone	c24599573
194	C₆H₅SH	Benzenethiol	phsh
195	C₄H₈O₂S	Sulfolane	sulfolane
196	CH(C₂H₃)₃	trivinyl methane	tvm
197	C₆H₁₂O	hexanal	c6h12o
198	CF₃COCl	trifluoroacetyl chloride	cf3cocl
199	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
200	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
201	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
202	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
203	CH₃C₆H₄CH₃	paraxylene	pxylene
204	C₄O₄^--	squarate dianion	c4o4--
205	C₄H₄N₂O₂	Uracil	uracil
206	C₆H₁₂O₂	Methyl pivalate	c598981
207	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
208	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
209	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
210	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
211	IF₇	Iodine heptafluoride	if7
212	C₆H₄F₂	metadifluorobenzene	mdfb
213	C₅H₄N₄	purine	purine
214	Fe(CO)₅	Iron pentacarbonyl	ipc
215	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
216	C₁₂H₈	Acenaphthylene	acenaph
217	C₁₄H₁₀	Phenanthrene	phenanthrene
218	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

HeH⁺

Helium hydride cation

heh+

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH⁺

Methylidyne cation

ch+

SiH₄⁺

Silane cation

sih4+

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+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Xenon atom

NeH⁺

neon hydrogen cation

neh+

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

Ge₂

Germanium diatomic

ge2

CCH₂

vinylidene

CuCH₃

monomethyl copper

cuch3

GeH₃CH₃

methyl germane

geh3ch3

SbN

Antimony nitride

sbn

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

HNS

Sulfur imide

hns

HNS^-

Sulfur imide anion

hns-

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

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

FHF^-

Hydrogen difluoride anion

fhf-

H₂F₂

Hydrogen fluoride dimer

h2f2

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

Ne₂

Neon diatomic

ne2

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

S₃^-

Sulfur trimer anion

s3-

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

CH₂OOH

CH2OOH radical

ch2ooh

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

CH₃OCH₂

methoxymethyl radical

ch3och2

ICN

Cyanogen iodide

icn

INO

Nitrosyl iodide

ino

I₃^-

triiodide

i3-

CH₂FI

fluoroiodomethane

ch2fi

CH₂ClI

chloroiodomethane

ch2cli

CH₂BrI

bromoiodomethane

ch2bri

CH₂I₂

Diiodomethane

ch2i2

C₂H₃I

Vinyl iodide

c2h3i

CH₃OCl

methyl hypochlorite

ch3ocl

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

C₂H₅I

Ethyl iodide

c2h5i

XeF₂

Xenon difluoride

xef2

B(CH₃)₃

trimethylborane

bme3

CH₅N₃

Guanidine

guanidine

C₃H₇N

Azetidine

azet

Li₂O₂

dilithium dioxide

li2o2

TeO₃

Tellurium trioxide

teo3

HSO₃

Hydroxysulfonyl radical

hso3

100

C₂H₂CO

cyclopropenone

c2h2co

101

HCCCHO

2-propynal

hcccho

102

H₂CS₃

thiocarbonic acid

h2cs3

103

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

104

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

105

C₂H₅OO

ethylperoxy radical

c2h5oo

106

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

107

Na₂F₂

Sodium Fluoride Dimer

na2f2

108

BF₃^-

Borane, trifluoro- anion

bf3-

109

AlBr₃

Aluminum Bromide

albr3

110

ClO₃

Chlorine trioxide

clo3

111

BrO₃^-

Bromate anion

bro3-

112

FOOF

Perfluoroperoxide

foof

113

SbF₃

Antimony Trifluoride

sbf3

114

SbCl₃

Antimony Trichloride

sbcl3

115

AsBr₃

Arsenic tribromide

asbr3

116

NI₃

Nitrogen triiodide

ni3

117

PI₃

Phosphorus triiodide

pi3

118

IF₃

iodone trifluoride

if3

119

CHF₂I

difluoroiodomethane

chf2i

120

CHFClI

fluorochloroiodomethane

chfcli

121

CHCl₂I

dichloroiodomethane

chcl2i

122

CHI₃

Iodoform

chi3

123

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

124

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

125

CH₂ClCHO

chloroacetaldehyde

ch2clcho

126

CH₂CFCH₃

2-fluoropropene

2fpro

127

CH₃CH₂CH₂Br

n-propyl bromide

prbr

128

CH₃CHBrCH₃

i-propyl bromide

iprbr

129

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

130

C₅H₈

1-pentyne

a1pentyne

131

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

132

C₂H₃N₃

1H-1,2,4-Triazole

c288880

133

C₄H₅N

2H-pyrrole

pyrrole2

134

C₄H₅N

3H-pyrrole

pyrrole3

135

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

136

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

137

CHOCOOH

oxo acetic acid

oaa

138

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

139

H₃PO₄

Phosphoric Acid

h3po4

140

C₄H₈O

Furan, tetrahydro-

thf

141

C₄H₁₀O⁺

1-Butanol cation

butanol1+

142

ClONO₂

Chlorine nitrate

clono2

143

SO₂F₂

Sulfuryl fluoride

so2f2

144

CCl₄⁺

Carbon tetrachloride cation

ccl4+

145

CF₃I

trifluoroiodomethane

cf3i

146

GeCl₄

Germanium Tetrachloride

gecl4

147

CCl₃I

trichloroiodomethane

ccl3i

148

CFClBrI

fluorochlorobromoiodomethane

cfclbri

149

CF₂I₂

difluorodiiodomethane

cf2i2

150

CCl₂I₂

dichlorodiiodomethane

ccl2i2

151

CBr₃I

tribromoiododmethane

cbr3i

152

CI₄

tetraiodomethane

ci4

153

SiI₄

silicon tetraiodide

sii4

154

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

155

CHClCCHCl

1,3-dichloroallene

chclcchcl

156

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

157

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

158

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

159

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

160

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

161

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

162

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

163

C₄H₉F

1-fluorobutane

butaf1

164

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

165

XeF₄

Xenon tetrafluoride

xef4

166

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

167

C₆H₆⁺

Benzene cation

c6h6+

168

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

169

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

170

C₆H₁₂

(E)-2-Hexene

e2hexene

171

C₆H₁₂

(Z)-hex-2-ene

z2hexene

172

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

173

C₅H₅N

E-2,4-pentadienenitrile

bdcn

174

Li₂CO₃

Lithium Carbonate

li2co3

175

C₄H₄O₂

2(5H)-Furanone

furanone

176

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

177

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

178

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

179

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

180

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

181

C₂FCl₃

fluorotrichloroethene

c2fcl3

182

SbCl₅

Antimony pentachloride

sbcl5

183

IF₅

pentafluoroiodine

if5

184

CF₃CHO

trifluoroacetaldehyde

cf3cho

185

CCl₃CHO

trichloroacetaldehyde

ccl3cho

186

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

187

C₄H₈Cl₂

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

c2211678

188

C₇H₈

cycloheptatriene

cht

189

C₇H₈

Quadricyclane

qucy

190

C₆H₁₃N

2-Methylpiperidine

pip2m

191

C₆H₁₃N

cyclohexanamine

cham

192

C₄H₂O₃

Maleic Anhydride

malan

193

C₆H₆O

2,4-Cyclohexadienone

c24599573

194

C₆H₅SH

Benzenethiol

phsh

195

C₄H₈O₂S

Sulfolane

sulfolane

196

CH(C₂H₃)₃

trivinyl methane

tvm

197

C₆H₁₂O

hexanal

c6h12o

198

CF₃COCl

trifluoroacetyl chloride

cf3cocl

199

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

200

CF₃CHCl₂

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

cf3chcl2

201

CHCl₂CClF₂

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

chcl2cclf2

202

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

203

CH₃C₆H₄CH₃

paraxylene

pxylene

204

C₄O₄^--

squarate dianion

c4o4--

205

C₄H₄N₂O₂

Uracil

uracil

206

C₆H₁₂O₂

Methyl pivalate

c598981

207

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

208

CF₂ClCF₂Cl

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

cf2clcf2cl

209

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

210

CF₃CCl₃

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

cf3ccl3

211

IF₇

Iodine heptafluoride

if7

212

C₆H₄F₂

metadifluorobenzene

mdfb

213

C₅H₄N₄

purine

214

Fe(CO)₅

Iron pentacarbonyl

ipc

215

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

216

C₁₂H₈

Acenaphthylene

acenaph

217

C₁₄H₁₀

Phenanthrene

phenanthrene

218

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