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 CCD /6-31G*

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	CH	Methylidyne	²Π_1/2	C_∞v
127	CH	Methylidyne	⁴Σ^-	C_∞v
128	CH^-	methylidyne anion	³Σ	C_∞v
129	CH⁺	Methylidyne cation	¹Σ	C_∞v
130	SiH	Silylidyne	²Π	C_∞v
131	SiH^-	silicon monohydride anion	³Σ	C_∞v
132	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
133	GeH	germylidene	²Π	C_∞v
134	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
135	CH₂	Methylene	³B₁	C_2v
136	CH₂	Methylene	³Σ_G	D_∞h
137	CH₂	Methylene	¹A₁	C_2v
138	CH₂^-	methylene anion	²B₁	C_2v
139	CH₂⁺	methylene cation	²A₁	C_2v
140	CH₂⁺	methylene cation	²Π	D_∞h
141	SiH₂	silicon dihydride	¹A₁	C_2v
142	SiH₂	silicon dihydride	³B₁	C_2v
143	SiH₂^-	silicon dihydride anion	²B₁	C_2v
144	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
145	GeH₂	germylene	¹A₁	C_2v
146	GeH₂^-	germylene anion	²B₁	C_2v
147	CH₃	Methyl radical	²A₁	D_3h
148	CH₃^-	methyl anion	¹A₁	C_3v
149	CH₃⁺	methyl cation	¹A₁^'	D_3h
150	SiH₃	Silyl radical	²A₁	C_3v
151	SiH₃^-	Silyl anion	¹A₁	C_3v
152	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
153	GeH₃	Germyl radical	²A₁	C_3v
154	GeH₃⁺	germyl cation	¹A₁^'	D_3h
155	CD₄	methane-d4	¹A₁	T_d
156	CH₂D₂	methane-d2	¹A₁	C_2v
157	CH₃D	methane-d	¹A₁	C_3v
158	CH₄	Methane	¹A₁	T_d
159	CH₄^-	Methane anion	²A₁	T_d
160	CH₄⁺	Methane cation	²B₁	C_2v
161	CH₄⁺	Methane cation	²T₂	T_d
162	CH₄⁺	Methane cation	²B₂	D_2d
163	CHD₃	methane-d3	¹A₁	C_3v
164	SiH₂D₂	silane-d2
165	SiH₄	Silane	¹A₁	T_d
166	GeH₄	Germane	¹A₁	T_d
167	SiH₅⁺	Silane, protonated
168	N	Nitrogen atom	⁴S	K_h
169	N^-	Nitrogen atom anion	³S	K_h
170	N⁺	Nitrogen atom cation	³P	K_h
171	P	Phosphorus atom	⁴S	K_h
172	P^-	Phosphorus atom anion	³P	K_h
173	P⁺	Phosphorus atom cation	³P	K_h
174	V	Vanadium atom	⁴F	K_h
175	V⁺	Vanadium atom cation	⁵D	K_h
176	As	Arsenic atomic	⁴S	K_h
177	As^-	Arsenic anion	³P	K_h
178	As⁺	Arsenic cation	³P	K_h
179	NH	Imidogen	³Σ^-	C_∞v
180	NH	Imidogen	¹Σ⁺	C_∞v
181	NH^-	Imidogen anion	²Π	C_∞v
182	NH⁺	imidogen cation	²Π	C_∞v
183	PH	phosphorus monohydride	³Σ^-	C_∞v
184	PH	phosphorus monohydride	¹Δ	C_∞v
185	PH^-	phosphorus monohydride anion	²Π	C_∞v
186	PH⁺	phosphorus monohydride cation	²Π	C_∞v
187	AsH	Arsenic monohydride	³Σ	C_∞v
188	AsH	Arsenic monohydride	¹Σ	C_∞v
189	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
190	ND₂	Amidogen-d2	²B₁	C_2v
191	NH₂	Amino radical	²B₁	C_2v
192	NH₂^-	amino anion	¹A₁	C_2v
193	NH₂⁺	Amino cation	³B₁	C_2v
194	NH₂⁺	Amino cation	¹A₁	C_2v
195	PH₂	Phosphino radical	²B₁	C_2v
196	PH₂^-	Phosphino anion	¹A₁	C_2v
197	PH₂⁺	Phosphino cation	¹A₁	C_2v
198	AsH₂	Arsenic dihydride	²A₁	C_2v
199	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
200	ND₃	Ammonia-d3	¹A₁	C_3v
201	NH₃	Ammonia	¹A₁	C_3v
202	NH₃^-	Ammonia anion	²A₁	C_3v
203	NH₃⁺	ammonia cation	²A₂^"	D_3h
204	PH₃	Phosphine	¹A₁	C_3v
205	PH₃⁺	Phosphine cation	²A₁	C_3v
206	AsH₃	Arsine	¹A₁	C_3v
207	AsH₃⁺	Arsine cation	²A₁	C_3v
208	AsH₄⁺	Arsonium
209	NH₄	Ammonium radical
210	NH₄⁺	ammonium cation	¹A₁	T_d
211	PH₄	Phosphoranyl radical
212	PH₄⁺	phosphonium cation
213	O	Oxygen atom	³S	K_h
214	O^-	Oxygen atom anion	²P	K_h
215	O⁺	Oxygen atom cation	⁴S	K_h
216	S	Sulfur atom	³P	K_h
217	S	Sulfur atom
218	S^-	Sulfur atom anion	²P	K_h
219	S⁺	Sulfur atom cation	⁴S	K_h
220	Se	Selenium atom	³P	K_h
221	Se^-	Selenium atom anion	²P	K_h
222	Se⁺	Selenium atom cation	⁴S	K_h
223	DO	Hydroxyl-d	²Π	C_∞v
224	OH	Hydroxyl radical	²Π	C_∞v
225	OH^-	hydroxide anion	¹Σ	C_∞v
226	OH⁺	hydoxyl cation	³Σ	C_∞v
227	OH⁺	hydoxyl cation	¹Σ	C_∞v
228	DS	Mercapto-d	²Π	C_∞v
229	HS	Mercapto radical	²Π	C_∞v
230	HS^-	mercapto anion	¹Σ	C_∞v
231	HS⁺	sulfur monohydride cation	³Σ	C_∞v
232	CrH	Chromium hydride	⁶Σ	C_∞v
233	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
234	HSe	Selenium monohydride	²Π	C_∞v
235	HSe^-	selenium monohydride anion	¹Σ	C_∞v
236	HSe⁺	selenium monohydride cation	³Σ	C_∞v
237	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
238	D₂O	Deuterium oxide	¹A₁	C_2v
239	H₂O	Water	¹A₁	C_2v
240	H₂O^-	water anion	²A₁	C_2v
241	H₂O^-	water anion	²A^'	C_s
242	H₂O⁺	water cation	²B₁	C_2v
243	HDO	Water-d1	¹A₁	C_2v
244	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
245	H₂S	Hydrogen sulfide	¹A₁	C_2v
246	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
247	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
248	H₂Se	Hydrogen selenide	¹A₁	C_2v
249	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
250	H₃O⁺	hydronium cation	¹A₁	C_3v
251	H₃S⁺	Sulfonium cation	¹A₁	C_3v
252	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
253	F	Fluorine atom	²P	K_h
254	F^-	Fluorine atom anion	¹S	K_h
255	F⁺	Fluorine atom cation	³S	K_h
256	F⁺	Fluorine atom cation	¹D	K_h
257	Cl	Chlorine atom	²P	K_h
258	Cl^-	Chlorine atom anion	¹S	K_h
259	Cl⁺	Chlorine atom cation	³P	K_h
260	Cl⁺	Chlorine atom cation	¹D	K_h
261	Br	Bromine atom	²P	K_h
262	Br^-	Bromine atom anion	¹S	K_h
263	Br⁺	Bromine atom cation	³P	K_h
264	DF	Hydrofluoric acid-d	¹Σ	C_∞v
265	HF	Hydrogen fluoride	¹Σ	C_∞v
266	HF^-	hydrogen fluoride anion	²Σ	C_∞v
267	HF⁺	hydrogen fluoride cation	²Π	C_∞v
268	DCl	Hydrochloric acid-d	¹Σ	C_∞v
269	HCl	Hydrogen chloride	¹Σ	C_∞v
270	HCl^-	hydrogen chloride anion	²Σ	C_∞v
271	HCl⁺	hydrogen chloride cation	²Π	C_∞v
272	HBr	hydrogen bromide	¹Σ	C_∞v
273	HBr^-	hydrogen bromide anion	²Σ	C_∞v
274	HBr⁺	hydrogen bromide cation	²Π	C_∞v
275	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
276	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
277	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
278	Ne	Neon atom	¹S	K_h
279	Ne	Neon atom
280	Ne^-	Neon atom anion	²S	K_h
281	Ne⁺	Neon atom cation	²P	K_h
282	Ar	Argon atom	¹S	K_h
283	Ar^-	Argon atom anion	²S	K_h
284	Ar⁺	Argon atom cation	²P	K_h
285	Kr	Krypton atom	¹S	K_h
286	Kr⁺	Krypton cation	²P	K_h
287	HeLi⁺	Helium Lithium cation
288	NeH	neon hydrogen	²Σ	C_∞v
289	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
290	ArH⁺	Argon hydride cation	¹Σ	C_∞v
291	KrH⁺	Protonated Krypton	¹Σ	C_∞v
292	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
293	Li₂	Lithium diatomic	¹Σ_g	D_∞v
294	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
295	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
296	NaLi	lithium sodium	¹Σ	C_∞v
297	NaLi^-	lithium sodium anion	²Σ	C_∞v
298	NaLi⁺	lithium sodium cation	²Σ	C_∞v
299	LiK	Lithium Potassium	¹Σ	C_∞v
300	Na₂	Sodium diatomic	¹Σ_g	D_∞h
301	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
302	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
303	NaK	Sodium Potassium	¹Σ	C_∞v
304	NaK⁺	Sodium Potassium diatomic cation		1
305	K₂	Potassium diatomic	¹Σ_g	D_∞h
306	LiBe	Lithium Beryllium	²Σ	C_∞v
307	LiMg	Lithium magnesium	²Σ	C_∞v
308	NaBe	Sodium Beryllium	²Σ	C_∞v
309	NaMg	Sodium Magnesium	²Σ	C_∞v
310	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
311	Be₂	Beryllium diatomic	³Π_g	D_∞h
312	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
313	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
314	BeMg	Beryllium Magnesium	¹Σ	C_∞v
315	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
316	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
317	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
318	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
319	LiB	Lithium boride	³Π	C_∞v
320	LiAl	Lithium Aluminum
321	NaAl	Sodium aluminum	¹Σ	C_∞v
322	BeB	Beryllium monoboride	²Π	C_∞v
323	B₂	Boron diatomic	³Σ_g	D_∞h
324	B₂	Boron diatomic	¹Σ_g	D_∞h
325	B₂	Boron diatomic	⁵Σ_u	D_∞h
326	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
327	B₂⁺	Boron diatomic cation	²Π	D_∞h
328	BAl	Boron Aluminum	³Σ	C_∞v
329	Al₂	Aluminum diatomic	³Σ_g	D_∞h
330	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
331	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
332	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
333	BGa	Boron Gallium	³Σ	C_∞v
334	AlGa	Aluminum Gallium	³Σ	C_∞v
335	AlGa	Aluminum Gallium	¹Σ	C_∞v
336	Ga₂	Gallium diatomic	³P_iu
337	HBBH	Diborane(2)	³Σ_G	D_∞h
338	LiBH₄	Lithium borohydride	¹A₁	C_3v
339	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
340	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
341	B₂H₆	Diborane	¹A_g	D_2h
342	B₂H₆⁺	Diborane cation
343	Al₂H₆	dialane	¹A_G	D_2h
344	Ga₂H₆	digallane	¹A_G	D_2h
345	LiC	Lithium Carbide	⁴Σ	C_∞v
346	BeC	Beryllium Carbide	³Σ^-	C_∞v
347	BeC	Beryllium Carbide
348	CaC	Calcium monocarbide
349	BC	boron monocarbide	⁴Σ^-	C_∞v
350	BC	boron monocarbide	²Π	C_∞v
351	BC^-	boron monocarbide anion	³Π_u	C_∞v
352	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
353	BC⁺	boron monocarbide cation	³Σ	C_∞v
354	BC⁺	boron monocarbide cation	¹Σ	C_∞v
355	AlC	Aluminum carbide	⁴Σ	C_∞v
356	BSi	Boron silicide	⁴Σ	C_∞v
357	BSi	Boron silicide	²Σ	C_∞v
358	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
359	C₂	Carbon diatomic	³Π_u	D_∞h
360	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
361	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
362	C₂⁺	carbon diatomic cation	²Π	D_∞h
363	SiC	silicon monocarbide	³Σ	C_∞v
364	SiC	silicon monocarbide	¹Σ	C_∞v
365	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
366	SiC⁺	silicon monocarbide cation	²Π	C_∞v
367	Si₂	Silicon diatomic	³Σ_g	D_∞h
368	Si₂	Silicon diatomic	¹Σ_g	D_∞h
369	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
370	Si₂⁺	silcon diatomic cation	²Π	D_∞h
371	GeC	Germanium monocarbide	¹Σ	C_∞v
372	GeC	Germanium monocarbide
373	SiGe	Silicon Germanium
374	Ge₂	Germanium diatomic	³Σ_g	D_∞h
375	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
376	C₂H	Ethynyl radical	²Σ	C_∞v
377	C₂H^-	Ethynyl anion	¹Σ	C_∞v
378	C₂H⁺	Ethynyl cation	³Π	C_∞v
379	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
380	ZnCH₂	Zinc methylene	³B₁	C_2v
381	ZnCH₂	Zinc methylene	¹A₁	C_2v
382	ZnCH₂	Zinc methylene	¹A^'	C_s
383	C₂H₂	Acetylene	¹Σ_g	D_∞h
384	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
385	C₂H₂⁺	acetylene cation
386	CCH₂	vinylidene	¹A₁	C_2v
387	CCH₂	vinylidene	³B₂	C_2v
388	H₂CC^-	vinylidene anion
389	HCCH^-	acetylene anion
390	HCCH^-	acetylene anion
391	Si₂H₂	disilyne
392	Si₂H₂	disilyne
393	Si₂H₂	disilyne
394	Si₂H₂	disilyne
395	CH₃Li	methyl lithium	¹A₁	C_3v
396	CuCH₃	monomethyl copper	¹A₁	C_3v
397	ZnCH₃	Zinc monomethyl	²A₁	C_3v
398	CH₂BH	methyleneborane	¹A₁	C_2v
399	C₂H₃	vinyl	²A^'	C_s
400	C₂H₃^-	vinyl anion	¹A^'	C_s
401	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
402	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
403	C₂H₄	Ethylene	¹A_g	D_2h
404	C₂H₄^-	Ethylene anion	²B_2g	D_2h
405	C₂H₄^-	Ethylene anion	²A_g	C_2h
406	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
407	C₂H₄⁺	Ethylene cation	²B₃	D₂
408	CH₃CH	methylmethylene	³A^"	C_s
409	CH₂SiH₂	silaethylene	¹A₁	C_2v
410	Si₂H₄	Disilene
411	Si₂H₄	Disilene
412	Si₂H₄	Disilene
413	CH₃BH₂	methylborane	¹A^'	C_s
414	C₂H₅	Ethyl radical	²A^'	C_s
415	C₂H₅^-	Ethyl anion	¹A^'	C_s
416	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
417	C₂H₆	Ethane	¹A_1g	D_3d
418	C₂H₆	Ethane	¹A₁^'	D_3h
419	C₂H₆⁺	ethane cation	²B_g	C_2h
420	C₂H₆⁺	ethane cation	²A_g	C_i
421	CH₃SiH₃	methyl silane	¹A₁	C₃
422	Si₂H₆	disilane	¹E_u	D_3d
423	GeH₃CH₃	methyl germane	¹A₁	C_3v
424	C₂H₇⁺	Ethane, protonated	¹A	C₂
425	LiN	Lithium Nitride	³Σ	C_∞v
426	LiN	Lithium Nitride	¹Σ	C_∞v
427	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
428	LiP	Lithium monophosphide
429	LiP	Lithium monophosphide
430	BeN	Beryllium mononitride	⁴Σ	C_∞v
431	BeN	Beryllium mononitride	²Π	C_∞v
432	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
433	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
434	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
435	MgN	Magnesium Nitride
436	MgN	Magnesium Nitride
437	BN^-	boron nitride anion	²Σ	C_∞v
438	AlN^-	aluminum mononitride anion	²Σ	C_∞v
439	AlN⁺	aluminum mononitride cation	²Π	C_∞v
440	BP	Boron monophosphide	³Π	C_∞v
441	BP	Boron monophosphide	¹Σ	C_∞v
442	AlP	Aluminum monophosphide	³Σ	C_∞v
443	AlP	Aluminum monophosphide	³Π	C_∞v
444	AlP	Aluminum monophosphide	¹Σ	C_∞v
445	GaN	Gallium mononitride	³Π	C_∞v
446	GaN	Gallium mononitride	¹Σ	C_∞v
447	GaP	Gallium monophosphide	³Σ	C_∞v
448	GaP	Gallium monophosphide	¹Σ	C_∞v
449	GaAs	Gallium arsenide	³Π
450	GaAs	Gallium arsenide	¹Σ
451	BN	boron nitride	³Π	C_∞v
452	BN	boron nitride	¹Σ	C_∞v
453	BN⁺	boron nitride cation	²Π	C_∞v
454	AlN	Aluminum nitride	³Π_i	C_∞v
455	AlN	Aluminum nitride	¹Σ	C_∞v
456	CN	Cyano radical	²Σ	C_∞v
457	CN^-	cyanide anion	¹Σ	C_∞v
458	CN⁺	Cyano cation	¹Σ	C_∞v
459	CP	Carbon monophosphide	²Σ	C_∞v
460	CP^-	carbon monophosphide anion	¹Σ	C_∞v
461	CP⁺	carbon monophosphide cation	³Σ	C_∞v
462	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
463	SiN	Silicon nitride	²Σ	C_∞v
464	SiN^-	silicon mononitride anion	¹Σ	C_∞v
465	SiN⁺	silicon mononitride cation	³Π	C_∞v
466	SiP	Silicon monophosphide	²Π	C_∞v
467	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
468	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
469	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
470	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
471	N₂	Nitrogen diatomic
472	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
473	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
474	PN	Phosphorus mononitride	¹Σ	C_∞v
475	PN^-	phosphorus nitride anion	²Π	C_∞v
476	PN⁺	phosphorus nitride cation	²Π	C_∞v
477	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
478	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
479	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
480	AsN	Arsenic mononitride	¹Σ	C_∞v
481	AsP	Arsenic monophosphide	¹Σ	C_∞v
482	As₂	Arsenic diatomic	¹Σ_g	D_∞h
483	HNB	hydrogen nitrogen boron	²Σ	C_∞v
484	HNC	hydrogen isocyanide	¹Σ	C_∞v
485	HCN	Hydrogen cyanide	¹Σ	C_∞v
486	HCN^-	Hydrogen cyanide anion	²A^'	C_s
487	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
488	HNC⁺	hydrogen isocyanide cation
489	HCP	Phosphaethyne	¹Σ	C_∞v
490	HCP⁺	Phosphaethyne cation
491	NNH	Dinitrogen monohydride	²A^'	C_s
492	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
493	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
494	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
495	LiNH₂	lithium amide
496	HBNH	Boranimine	¹Σ	C_∞v
497	CNH₂	Aminomethylidyne radical	²B₂	C_2v
498	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
499	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
500	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

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 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

100

BH₃⁺

boron trihydride cation

²B₂

C_2v

101

BH₃⁺

boron trihydride cation

C_2v

102

AlH₃

aluminum trihydride

¹A₁^'

D_3h

103

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

104

AlH₃^-

aluminum trihydride anion

C_3v

105

AlH₃⁺

aluminum trihydride cation

²E

D_3h

106

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

107

ScH₃

Scandium trihydride

¹A₁^'

D_3h

108

ScH₃

Scandium trihydride

¹A₁

C_3v

109

GaH₃

Gallium trihydride

¹A₁^'

D_3h

110

BH₄

borohydride

²B₂

C_2v

111

BH₄^-

borohydride anion

¹A₁

T_d

112

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

113

Carbon atom

³P₀

K_h

114

Carbon atom

³P₁

K_h

115

C^-

Carbon atom anion

⁴S

K_h

116

C^-

Carbon atom anion

²D

K_h

117

C⁺

Carbon atom cation

²P

K_h

118

Silicon atom

³P

K_h

119

Silicon atom

¹S

K_h

120

Si^-

Silicon atom anion

⁴S

K_h

121

Si⁺

Silicon atom cation

²P

K_h

122

Titanium atom

³F

K_h

123

Germanium atom

³P

K_h

124

Ge^-

Germanium anion

⁴S

K_h

125

Ge⁺

Germanium cation

²P

K_h

126

Methylidyne

²Π_1/2

C_∞v

127

Methylidyne

⁴Σ^-

C_∞v

128

CH^-

methylidyne anion

³Σ

C_∞v

129

CH⁺

Methylidyne cation

¹Σ

C_∞v

130

SiH

Silylidyne

²Π

C_∞v

131

SiH^-

silicon monohydride anion

³Σ

C_∞v

132

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

133

GeH

germylidene

²Π

C_∞v

134

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

135

CH₂

Methylene

³B₁

C_2v

136

CH₂

Methylene

³Σ_G

D_∞h

137

CH₂

Methylene

¹A₁

C_2v

138

CH₂^-

methylene anion

²B₁

C_2v

139

CH₂⁺

methylene cation

²A₁

C_2v

140

CH₂⁺

methylene cation

²Π

D_∞h

141

SiH₂

silicon dihydride

¹A₁

C_2v

142

SiH₂

silicon dihydride

³B₁

C_2v

143

SiH₂^-

silicon dihydride anion

²B₁

C_2v

144

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

145

GeH₂

germylene

¹A₁

C_2v

146

GeH₂^-

germylene anion

²B₁

C_2v

147

CH₃

Methyl radical

²A₁

D_3h

148

CH₃^-

methyl anion

¹A₁

C_3v

149

CH₃⁺

methyl cation

¹A₁^'

D_3h

150

SiH₃

Silyl radical

²A₁

C_3v

151

SiH₃^-

Silyl anion

¹A₁

C_3v

152

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

153

GeH₃

Germyl radical

²A₁

C_3v

154

GeH₃⁺

germyl cation

¹A₁^'

D_3h

155

CD₄

methane-d4

¹A₁

T_d

156

CH₂D₂

methane-d2

¹A₁

C_2v

157

CH₃D

methane-d

¹A₁

C_3v

158

CH₄

Methane

¹A₁

T_d

159

CH₄^-

Methane anion

²A₁

T_d

160

CH₄⁺

Methane cation

²B₁

C_2v

161

CH₄⁺

Methane cation

²T₂

T_d

162

CH₄⁺

Methane cation

²B₂

D_2d

163

CHD₃

methane-d3

¹A₁

C_3v

164

SiH₂D₂

silane-d2

165

SiH₄

Silane

¹A₁

T_d

166

GeH₄

Germane

¹A₁

T_d

167

SiH₅⁺

Silane, protonated

168

Nitrogen atom

⁴S

K_h

169

N^-

Nitrogen atom anion

³S

K_h

170

N⁺

Nitrogen atom cation

³P

K_h

171

Phosphorus atom

⁴S

K_h

172

P^-

Phosphorus atom anion

³P

K_h

173

P⁺

Phosphorus atom cation

³P

K_h

174

Vanadium atom

⁴F

K_h

175

V⁺

Vanadium atom cation

⁵D

K_h

176

Arsenic atomic

⁴S

K_h

177

As^-

Arsenic anion

³P

K_h

178

As⁺

Arsenic cation

³P

K_h

179

Imidogen

³Σ^-

C_∞v

180

Imidogen

¹Σ⁺

C_∞v

181

NH^-

Imidogen anion

²Π

C_∞v

182

NH⁺

imidogen cation

²Π

C_∞v

183

phosphorus monohydride

³Σ^-

C_∞v

184

phosphorus monohydride

¹Δ

C_∞v

185

PH^-

phosphorus monohydride anion

²Π

C_∞v

186

PH⁺

phosphorus monohydride cation

²Π

C_∞v

187

AsH

Arsenic monohydride

³Σ

C_∞v

188

AsH

Arsenic monohydride

¹Σ

C_∞v

189

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

190

ND₂

Amidogen-d2

²B₁

C_2v

191

NH₂

Amino radical

²B₁

C_2v

192

NH₂^-

amino anion

¹A₁

C_2v

193

NH₂⁺

Amino cation

³B₁

C_2v

194

NH₂⁺

Amino cation

¹A₁

C_2v

195

PH₂

Phosphino radical

²B₁

C_2v

196

PH₂^-

Phosphino anion

¹A₁

C_2v

197

PH₂⁺

Phosphino cation

¹A₁

C_2v

198

AsH₂

Arsenic dihydride

²A₁

C_2v

199

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

200

ND₃

Ammonia-d3

¹A₁

C_3v

201

NH₃

Ammonia

¹A₁

C_3v

202

NH₃^-

Ammonia anion

²A₁

C_3v

203

NH₃⁺

ammonia cation

²A₂^"

D_3h

204

PH₃

Phosphine

¹A₁

C_3v

205

PH₃⁺

Phosphine cation

²A₁

C_3v

206

AsH₃

Arsine

¹A₁

C_3v

207

AsH₃⁺

Arsine cation

²A₁

C_3v

208

AsH₄⁺

Arsonium

209

NH₄

Ammonium radical

210

NH₄⁺

ammonium cation

¹A₁

T_d

211

PH₄

Phosphoranyl radical

212

PH₄⁺

phosphonium cation

213

Oxygen atom

³S

K_h

214

O^-

Oxygen atom anion

²P

K_h

215

O⁺

Oxygen atom cation

⁴S

K_h

216

Sulfur atom

³P

K_h

217

Sulfur atom

218

S^-

Sulfur atom anion

²P

K_h

219

S⁺

Sulfur atom cation

⁴S

K_h

220

Selenium atom

³P

K_h

221

Se^-

Selenium atom anion

²P

K_h

222

Se⁺

Selenium atom cation

⁴S

K_h

223

Hydroxyl-d

²Π

C_∞v

224

Hydroxyl radical

²Π

C_∞v

225

OH^-

hydroxide anion

¹Σ

C_∞v

226

OH⁺

hydoxyl cation

³Σ

C_∞v

227

OH⁺

hydoxyl cation

¹Σ

C_∞v

228

Mercapto-d

²Π

C_∞v

229

Mercapto radical

²Π

C_∞v

230

HS^-

mercapto anion

¹Σ

C_∞v

231

HS⁺

sulfur monohydride cation

³Σ

C_∞v

232

CrH

Chromium hydride

⁶Σ

C_∞v

233

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

234

HSe

Selenium monohydride

²Π

C_∞v

235

HSe^-

selenium monohydride anion

¹Σ

C_∞v

236

HSe⁺

selenium monohydride cation

³Σ

C_∞v

237

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

238

D₂O

Deuterium oxide

¹A₁

C_2v

239

H₂O

Water

¹A₁

C_2v

240

H₂O^-

water anion

²A₁

C_2v

241

H₂O^-

water anion

²A^'

C_s

242

H₂O⁺

water cation

²B₁

C_2v

243

HDO

Water-d1

¹A₁

C_2v

244

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

245

H₂S

Hydrogen sulfide

¹A₁

C_2v

246

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

247

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

248

H₂Se

Hydrogen selenide

¹A₁

C_2v

249

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

250

H₃O⁺

hydronium cation

¹A₁

C_3v

251

H₃S⁺

Sulfonium cation

¹A₁

C_3v

252

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

253

Fluorine atom

²P

K_h

254

F^-

Fluorine atom anion

¹S

K_h

255

F⁺

Fluorine atom cation

³S

K_h

256

F⁺

Fluorine atom cation

¹D

K_h

257

Chlorine atom

²P

K_h

258

Cl^-

Chlorine atom anion

¹S

K_h

259

Cl⁺

Chlorine atom cation

³P

K_h

260

Cl⁺

Chlorine atom cation

¹D

K_h

261

Bromine atom

²P

K_h

262

Br^-

Bromine atom anion

¹S

K_h

263

Br⁺

Bromine atom cation

³P

K_h

264

Hydrofluoric acid-d

¹Σ

C_∞v

265

Hydrogen fluoride

¹Σ

C_∞v

266

HF^-

hydrogen fluoride anion

²Σ

C_∞v

267

HF⁺

hydrogen fluoride cation

²Π

C_∞v

268

DCl

Hydrochloric acid-d

¹Σ

C_∞v

269

HCl

Hydrogen chloride

¹Σ

C_∞v

270

HCl^-

hydrogen chloride anion

²Σ

C_∞v

271

HCl⁺

hydrogen chloride cation

²Π

C_∞v

272

HBr

hydrogen bromide

¹Σ

C_∞v

273

HBr^-

hydrogen bromide anion

²Σ

C_∞v

274

HBr⁺

hydrogen bromide cation

²Π

C_∞v

275

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

276

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

277

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

278

Neon atom

¹S

K_h

279

Neon atom

280

Ne^-

Neon atom anion

²S

K_h

281

Ne⁺

Neon atom cation

²P

K_h

282

Argon atom

¹S

K_h

283

Ar^-

Argon atom anion

²S

K_h

284

Ar⁺

Argon atom cation

²P

K_h

285

Krypton atom

¹S

K_h

286

Kr⁺

Krypton cation

²P

K_h

287

HeLi⁺

Helium Lithium cation

288

NeH

neon hydrogen

²Σ

C_∞v

289

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

290

ArH⁺

Argon hydride cation

¹Σ

C_∞v

291

KrH⁺

Protonated Krypton

¹Σ

C_∞v

292

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

293

Li₂

Lithium diatomic

¹Σ_g

D_∞v

294

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

295

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

296

NaLi

lithium sodium

¹Σ

C_∞v

297

NaLi^-

lithium sodium anion

²Σ

C_∞v

298

NaLi⁺

lithium sodium cation

²Σ

C_∞v

299

LiK

Lithium Potassium

¹Σ

C_∞v

300

Na₂

Sodium diatomic

¹Σ_g

D_∞h

301

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

302

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

303

NaK

Sodium Potassium

¹Σ

C_∞v

304

NaK⁺

Sodium Potassium diatomic cation

305

K₂

Potassium diatomic

¹Σ_g

D_∞h

306

LiBe

Lithium Beryllium

²Σ

C_∞v

307

LiMg

Lithium magnesium

²Σ

C_∞v

308

NaBe

Sodium Beryllium

²Σ

C_∞v

309

NaMg

Sodium Magnesium

²Σ

C_∞v

310

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

311

Be₂

Beryllium diatomic

³Π_g

D_∞h

312

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

313

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

314

BeMg

Beryllium Magnesium

¹Σ

C_∞v

315

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

316

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

317

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

318

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

319

LiB

Lithium boride

³Π

C_∞v

320

LiAl

Lithium Aluminum

321

NaAl

Sodium aluminum

¹Σ

C_∞v

322

BeB

Beryllium monoboride

²Π

C_∞v

323

B₂

Boron diatomic

³Σ_g

D_∞h

324

B₂

Boron diatomic

¹Σ_g

D_∞h

325

B₂

Boron diatomic

⁵Σ_u

D_∞h

326

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

327

B₂⁺

Boron diatomic cation

²Π

D_∞h

328

BAl

Boron Aluminum

³Σ

C_∞v

329

Al₂

Aluminum diatomic

³Σ_g

D_∞h

330

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

331

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

332

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

333

BGa

Boron Gallium

³Σ

C_∞v

334

AlGa

Aluminum Gallium

³Σ

C_∞v

335

AlGa

Aluminum Gallium

¹Σ

C_∞v

336

Ga₂

Gallium diatomic

³P_iu

337

HBBH

Diborane(2)

³Σ_G

D_∞h

338

LiBH₄

Lithium borohydride

¹A₁

C_3v

339

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

340

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

341

B₂H₆

Diborane

¹A_g

D_2h

342

B₂H₆⁺

Diborane cation

343

Al₂H₆

dialane

¹A_G

D_2h

344

Ga₂H₆

digallane

¹A_G

D_2h

345

LiC

Lithium Carbide

⁴Σ

C_∞v

346

BeC

Beryllium Carbide

³Σ^-

C_∞v

347

BeC

Beryllium Carbide

348

CaC

Calcium monocarbide

349

boron monocarbide

⁴Σ^-

C_∞v

350

boron monocarbide

²Π

C_∞v

351

BC^-

boron monocarbide anion

³Π_u

C_∞v

352

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

353

BC⁺

boron monocarbide cation

³Σ

C_∞v

354

BC⁺

boron monocarbide cation

¹Σ

C_∞v

355

AlC

Aluminum carbide

⁴Σ

C_∞v

356

BSi

Boron silicide

⁴Σ

C_∞v

357

BSi

Boron silicide

²Σ

C_∞v

358

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

359

C₂

Carbon diatomic

³Π_u

D_∞h

360

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

361

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

362

C₂⁺

carbon diatomic cation

²Π

D_∞h

363

SiC

silicon monocarbide

³Σ

C_∞v

364

SiC

silicon monocarbide

¹Σ

C_∞v

365

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

366

SiC⁺

silicon monocarbide cation

²Π

C_∞v

367

Si₂

Silicon diatomic

³Σ_g

D_∞h

368

Si₂

Silicon diatomic

¹Σ_g

D_∞h

369

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

370

Si₂⁺

silcon diatomic cation

²Π

D_∞h

371

GeC

Germanium monocarbide

¹Σ

C_∞v

372

GeC

Germanium monocarbide

373

SiGe

Silicon Germanium

374

Ge₂

Germanium diatomic

³Σ_g

D_∞h

375

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

376

C₂H

Ethynyl radical

²Σ

C_∞v

377

C₂H^-

Ethynyl anion

¹Σ

C_∞v

378

C₂H⁺

Ethynyl cation

³Π

C_∞v

379

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

380

ZnCH₂

Zinc methylene

³B₁

C_2v

381

ZnCH₂

Zinc methylene

¹A₁

C_2v

382

ZnCH₂

Zinc methylene

¹A^'

C_s

383

C₂H₂

Acetylene

¹Σ_g

D_∞h

384

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

385

C₂H₂⁺

acetylene cation

386

CCH₂

vinylidene

¹A₁

C_2v

387

CCH₂

vinylidene

³B₂

C_2v

388

H₂CC^-

vinylidene anion

389

HCCH^-

acetylene anion

390

HCCH^-

acetylene anion

391

Si₂H₂

disilyne

392

Si₂H₂

disilyne

393

Si₂H₂

disilyne

394

Si₂H₂

disilyne

395

CH₃Li

methyl lithium

¹A₁

C_3v

396

CuCH₃

monomethyl copper

¹A₁

C_3v

397

ZnCH₃

Zinc monomethyl

²A₁

C_3v

398

CH₂BH

methyleneborane

¹A₁

C_2v

399

C₂H₃

vinyl

²A^'

C_s

400

C₂H₃^-

vinyl anion

¹A^'

C_s

401

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

402

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

403

C₂H₄

Ethylene

¹A_g

D_2h

404

C₂H₄^-

Ethylene anion

²B_2g

D_2h

405

C₂H₄^-

Ethylene anion

²A_g

C_2h

406

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

407

C₂H₄⁺

Ethylene cation

²B₃

D₂

408

CH₃CH

methylmethylene

³A^"

C_s

409

CH₂SiH₂

silaethylene

¹A₁

C_2v

410

Si₂H₄

Disilene

411

Si₂H₄

Disilene

412

Si₂H₄

Disilene

413

CH₃BH₂

methylborane

¹A^'

C_s

414

C₂H₅

Ethyl radical

²A^'

C_s

415

C₂H₅^-

Ethyl anion

¹A^'

C_s

416

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

417

C₂H₆

Ethane

¹A_1g

D_3d

418

C₂H₆

Ethane

¹A₁^'

D_3h

419

C₂H₆⁺

ethane cation

²B_g

C_2h

420

C₂H₆⁺

ethane cation

²A_g

C_i

421

CH₃SiH₃

methyl silane

¹A₁

C₃

422

Si₂H₆

disilane

¹E_u

D_3d

423

GeH₃CH₃

methyl germane

¹A₁

C_3v

424

C₂H₇⁺

Ethane, protonated

¹A

C₂

425

LiN

Lithium Nitride

³Σ

C_∞v

426

LiN

Lithium Nitride

¹Σ

C_∞v

427

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

428

LiP

Lithium monophosphide

429

LiP

Lithium monophosphide

430

BeN

Beryllium mononitride

⁴Σ

C_∞v

431

BeN

Beryllium mononitride

²Π

C_∞v

432

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

433

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

434

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

435

MgN

Magnesium Nitride

436

MgN

Magnesium Nitride

437

BN^-

boron nitride anion

²Σ

C_∞v

438

AlN^-

aluminum mononitride anion

²Σ

C_∞v

439

AlN⁺

aluminum mononitride cation

²Π

C_∞v

440

Boron monophosphide

³Π

C_∞v

441

Boron monophosphide

¹Σ

C_∞v

442

AlP

Aluminum monophosphide

³Σ

C_∞v

443

AlP

Aluminum monophosphide

³Π

C_∞v

444

AlP

Aluminum monophosphide

¹Σ

C_∞v

445

GaN

Gallium mononitride

³Π

C_∞v

446

GaN

Gallium mononitride

¹Σ

C_∞v

447

GaP

Gallium monophosphide

³Σ

C_∞v

448

GaP

Gallium monophosphide

¹Σ

C_∞v

449

GaAs

Gallium arsenide

³Π

450

GaAs

Gallium arsenide

¹Σ

451

boron nitride

³Π

C_∞v

452

boron nitride

¹Σ

C_∞v

453

BN⁺

boron nitride cation

²Π

C_∞v

454

AlN

Aluminum nitride

³Π_i

C_∞v

455

AlN

Aluminum nitride

¹Σ

C_∞v

456

Cyano radical

²Σ

C_∞v

457

CN^-

cyanide anion

¹Σ

C_∞v

458

CN⁺

Cyano cation

¹Σ

C_∞v

459

Carbon monophosphide

²Σ

C_∞v

460

CP^-

carbon monophosphide anion

¹Σ

C_∞v

461

CP⁺

carbon monophosphide cation

³Σ

C_∞v

462

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

463

SiN

Silicon nitride

²Σ

C_∞v

464

SiN^-

silicon mononitride anion

¹Σ

C_∞v

465

SiN⁺

silicon mononitride cation

³Π

C_∞v

466

SiP

Silicon monophosphide

²Π

C_∞v

467

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

468

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

469

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

470

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

471

N₂

Nitrogen diatomic

472

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

473

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

474

Phosphorus mononitride

¹Σ

C_∞v

475

PN^-

phosphorus nitride anion

²Π

C_∞v

476

PN⁺

phosphorus nitride cation

²Π

C_∞v

477

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

478

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

479

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

480

AsN

Arsenic mononitride

¹Σ

C_∞v

481

AsP

Arsenic monophosphide

¹Σ

C_∞v

482

As₂

Arsenic diatomic

¹Σ_g

D_∞h

483

HNB

hydrogen nitrogen boron

²Σ

C_∞v

484

HNC

hydrogen isocyanide

¹Σ

C_∞v

485

HCN

Hydrogen cyanide

¹Σ

C_∞v

486

HCN^-

Hydrogen cyanide anion

²A^'

C_s

487

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

488

HNC⁺

hydrogen isocyanide cation

489

HCP

Phosphaethyne

¹Σ

C_∞v

490

HCP⁺

Phosphaethyne cation

491

NNH

Dinitrogen monohydride

²A^'

C_s

492

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

493

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

494

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

495

LiNH₂

lithium amide

496

HBNH

Boranimine

¹Σ

C_∞v

497

CNH₂

Aminomethylidyne radical

²B₂

C_2v

498

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

499

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

500

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

501

HCNH

methyleneazane

²A^'

CS cis

502

HCNH

methyleneazane

²A^'

CS trans

503

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

504

H₂NN

Isodiazene

505

N₂H₂

(E)-diazene

¹A_g

C_2h

506

N₂H₂

(Z)-Diazene

¹A₁

C_2v

507

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

508

CH₂NH

Methanimine

¹A^'

C_s

509

CH₂NH⁺

Methanimine cation

510

CHNH₂

aminomethylene

511

CHNH₂⁺

Aminocarbene cation

512

CH₂PH

Phosphaethene

¹A^'

C_s

513

BH₂NH₂

Boranamine

514

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

515

N₂H₄

Hydrazine

¹A

C₂

516

N₂H₄⁺

hydrazine cation

²A_G

C_2h

517

P₂H₄

Diphosphine

¹A

C₂

518

CH₃NH₂

methyl amine

¹A^'

C_s

519

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

520

CH₃PH₂

Methyl phosphine

¹A^'

C_s

521

SiH₃NH₂

Silane, amino

522

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

523

BH₃PH₃

borane phosphine

524

BH₃NH₃

borane ammonia

¹A₁

C_3v

525

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

526

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

527

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

528

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

529

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

530

N₂H₇⁺

ammonia ammonium dimer

531

LiO

lithium oxide

²Σ

C_∞v

532

LiO^-

lithium oxide anion

¹Σ

C_∞v

533

LiO^-

lithium oxide anion

³Σ

C_∞v

534

LiO⁺

lithium oxide cation

³Σ

C_∞v

535

LiO⁺

lithium oxide cation

¹Σ

C_∞v

536

LiS

Lithium monosulfide

²Π

C_∞v

537

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

538

NaO

sodium monoxide

²Σ

C_∞v

539

NaO^-

sodium oxide anion

¹Σ

C_∞v

540

NaO⁺

sodium oxide cation

³Σ

C_∞v

541

Potassium monoxide

²Σ

C_∞v

542

KO⁺

Potassium monoxide cation

³Σ

C_∞v

543

NaS

Sodium sulfide

²Π

C_∞v

544

CuO

Copper Monoxide

²Π

C_∞v

545

LiSe

Lithium monoselenide

546

BeO

beryllium oxide

¹Σ

C_∞v

547

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

548

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

549

BeS

beryllium sulfide

¹Σ

C_∞v

550

MgO

magnesium oxide

¹Σ⁺

C_∞v

551

MgO^-

magnesium oxide anion

²Σ

C_∞v

552

MgO⁺

magnesium oxide cation

²Π

C_∞v

553

CaO

Calcium monoxide

¹Σ

C_∞v

554

MgS

magnesium sulfide

¹Σ

C_∞v

555

MgS^-

magnesium sulfide anion

²Σ

C_∞v

556

MgS⁺

magnesium sulfide cation

²Π

C_∞v

557

CaS

Calcium sulfide

¹Σ

C_∞v

558

ZnO

zinc monoxide

¹Σ

C_∞v

559

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

560

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

561

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

562

boron monoxide

²Σ

C_∞v

563

BO^-

boron monoxide anion

¹Σ

C_∞v

564

AlO

Aluminum monoxide

²Σ

C_∞v

565

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

566

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

567

boron sulfide

²Σ

C_∞v

568

BS^-

boron monosulfide anion

¹Σ

C_∞v

569

BS⁺

boron monosulfide cation

¹Σ

C_∞v

570

AlS

Aluminum sulfide

²Σ

C_∞v

571

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

572

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

573

ScO

Scandium monoxide

²Σ

C_∞v

574

GaO

Gallium monoxide

²Σ

C_∞v

575

GaS

Gallium monosulfide

576

BO⁺

boron monoxide cation

¹Σ

C_∞v

577

Carbon monoxide

¹Σ

C_∞v

578

Carbon monoxide

³Π

C_∞v

579

CO^-

carbon monoxide anion

²Π

C_∞v

580

CO⁺

carbon monoxide cation

²Σ

C_∞v

581

carbon monosulfide

¹Σ

C_∞v

582

CS^-

carbon monosulfide anion

²Π

C_∞v

583

CS⁺

carbon monosulfide cation

²Σ

C_∞v

584

SiO

Silicon monoxide

¹Σ

C_∞v

585

SiO^-

silicon monoxide anion

²Π

C_∞v

586

SiO⁺

silicon monoxide cation

²Σ

C_∞v

587

SiS

silicon monosulfide

¹Σ

C_∞v

588

SiS^-

silicon monosulfide anion

²Π

C_∞v

589

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

590

TiO

Titanium monoxide

³Δ

C_∞v

591

CSe

Carbon monoselenide

¹Σ

C_∞v

592

CSe^-

Carbon monoselenide anion

²Π

C_∞v

593

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

594

GeO

Germanium monoxide

¹Σ

C_∞v

595

GeS

Germanium monosulfide

¹Σ

C_∞v

596

SiSe

Silicon Monoselenide

597

SiSe⁺

Silicon Monoselenide cation

598

GeSe

Germanium monoselenide

599

Nitric oxide

²Π

C_∞v

600

NO^-

nitric oxide anion

³Σ

C_∞v

601

NO^-

nitric oxide anion

¹Δ

C_∞v

602

NO⁺

nitric oxide cation

¹Σ

C_∞v

603

Mononitrogen monosulfide

²Π

C_∞v

604

NS^-

nitrogen sulfide anion

³Σ

C_∞v

605

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

606

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

607

Phosphorus monoxide

²Π

C_∞v

608

PO^-

phosphorus monoxide anion

³Σ

C_∞v

609

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

610

phosphorus sulfide

²Σ

C_∞v

611

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

612

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

613

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

614

Vanadium monoxide

⁴Σ^-

615

AsO

Arsenic monoxide

²Π

C_∞v

616

NSe

Nitrogen monoselenide

²Π

C_∞v

617

AsS

Arsenic monosulfide

²Π

C_∞v

618

PSe

Phosphorus monoselenide

²Π

C_∞v

619

AsSe

Arsenic monoselenide

²Π

C_∞v

620

O₂

Oxygen diatomic

³Σ_g

D_∞h

621

O₂

Oxygen diatomic

¹Δ_g

D_∞h

622

O₂^-

oxygen diatomic anion

²Π

D_∞h

623

O₂^--

dioxygen dianion

624

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

625

Sulfur monoxide

³Σ

C_∞v

626

Sulfur monoxide

¹Σ

C_∞v

627

SO^-

sulfur monoxide anion

²Π

C_∞v

628

SO⁺

sulfur monoxide cation

²Π

C_∞v

629

S₂

Sulfur diatomic

³Σ_g

D_∞h

630

S₂

Sulfur diatomic

¹Σ

D_∞h

631

S₂^-

sulfur diatomic anion

²Π

D_∞h

632

S₂⁺

sulfur diatomic cation

²Π

D_∞h

633

SeO

Selenium monoxide

³Σ

C_∞v

634

SeO

Selenium monoxide

¹?

C_∞v

635

SeO^-

selenium monoxide anion

²Π

C_∞v

636

SeO⁺

selenium monoxide cation

²Π

C_∞v

637

SeS

Selenium monosulfide

³Σ

C_∞v

638

SeS^-

selenium monosulfide anion

²Π

C_∞v

639

SeS⁺

selenium monosulfide cation

²Π

C_∞v

640

Se₂

Selenium diatomic

³Σ_g

D_∞h

641

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

642

Se₂^-

selenium diatomic anion

²Π

D_∞h

643

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

644

LiOH

lithium hydroxide

¹Σ

C_∞v

645

NaOH

sodium hydroxide

¹Σ

C_∞v

646

KOH

Potassium hydroxide

¹Σ

C_∞v

647

BeOH

beryllium monohydroxide

²A^'

C_s

648

BeOH

beryllium monohydroxide

²Σ

C_∞v

649

MgOH

magnesium hydroxide

²A^'

C_s

650

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

651

HBO

Boron hydride oxide

¹Σ

C_∞v

652

HBS

hydrogen boron sulfide

¹Σ

C_∞v

653

COH

Hydroxymethylidyne

654

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

655

HCO

Formyl radical

²A^'

C_s

656

HCO^-

formyl anion

¹A^'

C_s

657

HCO⁺

Formyl cation

¹Σ

C_∞v

658

HCS

Thioformyl radical

²A^'

C_s

659

HCS^-

Thioformyl anion

¹A^'

C_s

660

HCS⁺

Thioformyl cation

¹Σ

C_∞v

661

HNO

Nitrosyl hydride

¹A^'

C_s

662

HNO^-

Nitrosyl hydride anion

²A^"

C_s

663

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

664

NOH

Hydroxyimidogen

³A^"

C_s

665

NOH⁺

O-protonated nitric oxide

²A^'

C_s

666

HNS

Sulfur imide

¹A^'

C_s

667

HNS^-

Sulfur imide anion

²A

C_s

668

HO₂

Hydroperoxy radical

²A^"

C_s

669

HO₂^-

Hydroperoxy anion

¹A^'

C_s

670

HO₂⁺

Hydroperoxy cation

³A^"

C_s

671

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

672

HSO⁺

Sulfur Monoxide, S-protonated

673

SOH

Sulfur Hydroxide

674

SOH⁺

Sulfur Monoxide, protonated

675

HS₂

Thiosulfeno radical

²A^"

C_s

676

H₂CO

Formaldehyde

¹A₁

C_2v

677

H₂CO^-

formaldehyde anion

²A^'

C_s

678

H₂CO^-

formaldehyde anion

679

H₂CO⁺

formaldehyde cation

²B₂

C_2v

680

HOCH

hydroxycarbene

¹A^'

CS trans

681

HOCH

hydroxycarbene

¹A^'

CS cis

682

H₂CS

Thioformaldehyde

¹A₁

C_2v

683

H₂CS^-

thioformaldehyde anion

684

H₂CS^-

thioformaldehyde anion

685

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

686

H₂CSe

Selenoformaldehyde

687

H₂NO

nitroxide

²B₁

C_2v

688

H₂NO

nitroxide

²A^'

C_s

689

H₂O₂

Hydrogen peroxide

¹A

C₂

690

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

691

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

692

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

693

H₂OO

water oxide

694

HOSH

hydrogen thioperoxide

695

H₂S₂

Disulfane

¹A

C₂

696

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

697

H₂Se₂

hydrogen diselenide

698

CH₂OH

Hydroxymethyl radical

²A

C₁

699

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

700

CH₃O

Methoxy radical

²A^'

C₁

701

CH₃O^-

methoxy anion

¹A₁

C_3v

702

CH₃O⁺

Methoxy cation

³A₁

C_3v

703

CH₃S

thiomethoxy

²A^'

C_3v

704

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

705

NH₂OH

hydroxylamine

¹A^'

C_s

706

NH₂OH⁺

Hydroxylamine cation

707

NH₃O

Ammonia Oxide

¹A₁

C_3v

708

H₂POH

Phosphinous acid

¹A₁^'

CS trans

709

H₂POH

Phosphinous acid

¹A₁^'

CS cis

710

H₃PO

Phosphine oxide

¹A₁

C_3v

711

NH₂SH

Thiohydroxylamine

712

NH₂SH

Thiohydroxylamine

713

NH₃S

sulfidoazane

714

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

715

CH₃OH

Methyl alcohol

¹A^'

C_s

716

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

717

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

718

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

719

CH₃OH⁺

Methyl alcohol cation

²A

C₁

720

CH₃SH

Methanethiol

¹A^'

C_s

721

CH₃SH⁺

Methanethiol cation

²A^"

C_s

722

SiH₃OH

silanol

723

CH₃SeH

Methane selenol

¹A^'

C_s

724

NH₂OH₂⁺

protonated hydroxylamine

725

NH₃OH⁺

N-protonated hydroxylamine

726

H₂OH₂O

water dimer

¹A^'

C_s

727

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

728

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

729

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

730

LiF

lithium fluoride

¹Σ

C_∞v

731

LiCl

lithium chloride

¹Σ

C_∞v

732

LiCl^-

lithium chloride anion

²Σ

C_∞v

733

LiCl⁺

lithium chloride cation

²Π

C_∞v

734

NaF

sodium fluoride

¹Σ

C_∞v

735

NaF^-

sodium fluoride anion

²Σ

C_∞v

736

NaF⁺

sodium fluoride cation

²Σ

C_∞v

737

Potassium Fluoride

¹Σ

C_∞v

738

NaCl

Sodium Chloride

¹Σ

C_∞v

739

NaCl^-

sodium chloride anion

²Σ

C_∞v

740

NaCl⁺

sodium chloride cation

²Π

C_∞v

741

KCl

Potassium Chloride

¹Σ

C_∞v

742

CuF

Copper monofluoride

¹Σ

C_∞v

743

LiBr

Lithium Bromide

¹Σ

C_∞v

744

LiBr^-

lithium bromide anion

²Σ

C_∞v

745

LiBr⁺

lithium bromide cation

²Π

C_∞v

746

CuCl

Copper monochloride

¹Σ

C_∞v

747

NaBr

Sodium Bromide

¹Σ

C_∞v

748

NaBr^-

sodium bromide anion

²Σ

C_∞v

749

NaBr⁺

sodium bromide cation

²Π

C_∞v

750

KBr

Potassium Bromide

¹Σ

C_∞v

751

LiF^-

lithium fluoride anion

²Σ

C_∞v

752

LiF⁺

lithium fluoride cation

²Π

C_∞v

753

BeF

Beryllium monofluoride

²Σ

C_∞v

754

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

755

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

756

BeCl

beryllium monochloride

²Σ

C_∞v

757

MgF

Magnesium monofluoride

²Σ

C_∞v

758

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

759

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

760

CaF

Calcium monofluoride

²Σ

C_∞v

761

MgCl

magnesium monochloride

²Σ

C_∞v

762

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

763

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

764

CaCl

calcium monochloride

²Σ

C_∞v

765

TiCl

Titanium Monochloride

⁴Σ

C_∞v

766

ZnF

Zinc monofluoride

²Σ

C_∞v

767

ZnCl

Zinc monochloride

²Σ

C_∞v

768

CaBr

Calcium monobromide

769

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

770

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

771

Boron monofluoride

¹Σ

C_∞v

772

BF^-

Boron monofluoride anion

²Π

C_∞v

773

BF⁺

Boron monofluoride cation

²Σ

C_∞v

774

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

775

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

776

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

777

BCl

boron monochloride

¹Σ

C_∞v

778

BCl^-

boron monochloride anion

²Π

C_∞v

779

BCl⁺

boron monochloride cation

²Σ

C_∞v

780

AlCl

Aluminum monochloride

¹Σ

C_∞v

781

AlCl^-

aluminum monochloride anion

²Π

C_∞v

782

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

783

ScF

Scandium monofluoride

¹Σ

C_∞v

784

BBr

Boron monobromide

¹Σ

C_∞v

785

GaF

Gallium monofluoride

¹Σ

C_∞v

786

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

787

AlBr

Aluminum monobromide

788

GaCl

Gallium monochloride

¹Σ_G

C_∞v

789

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

790

GaBr

Gallium monobromide

791

Fluoromethylidyne

²Π

C_∞v

792

CF^-

carbon monofluoride anion

³Σ

C_∞v

793

CF^-

carbon monofluoride anion

¹Σ

C_∞v

794

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

795

CCl

carbon monochloride

²Π

C_∞v

796

CCl^-

carbon monochloride anion

³Σ

C_∞v

797

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

798

SiF

silicon monofluoride

²Π

C_∞v

799

SiF^-

silicon monofluoride anion

³Σ

C_∞v

800

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

801

SiCl

Clorosilylidyne

²Π

C_∞v

802

SiCl^-

silicon monochloride anion

³Σ

C_∞v

803

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

804

CBr

Carbon monobromide

²Π

C_∞v

805

GeF

Germanium monofluoride

²Π

C_∞v

806

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

807

GeCl

Germanium monochloride

²Π

C_∞v

808

GeCl⁺

Germanium monochloride cation

809

SiBr

Silicon monobromide

²Π

C_∞v

810

SiBr⁺

Silicon monobromide cation

811

nitrogen fluoride

³Σ

C_∞v

812

nitrogen fluoride

¹Σ

C_∞v

813

NF^-

nitrogen monofluorine anion

²Π

C_∞v

814

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

815

NCl

nitrogen monochloride

³Σ

C_∞v

816

NCl

nitrogen monochloride

¹Σ

C_∞v

817

NCl^-

nitrogen monochloride anion

²Π

C_∞v

818

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

819

phosphorus monofluoride

³Σ

C_∞v

820

phosphorus monofluoride

¹Δ

C_∞v

821

PF^-

phosphorus monofluoride anion

²Π

C_∞v

822

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

823

PCl

phosphorus chloride

³Σ

C_∞v

824

PCl

phosphorus chloride

¹Σ

C_∞v

825

PCl^-

phosphorus monochloride anion

²Π

C_∞v

826

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

827

AsF

Arsenic monofluoride

³Σ

C_∞v

828

AsF

Arsenic monofluoride

¹Δ

C_∞v

829

NBr

nitrogen monobromide

³Σ^-

C_∞v

830

AsCl

Arsenic monochloride

³Σ

C_∞v

831

PBr

Phosphorus monobromide

832

Oxygen monofluoride

²Π

C_∞v

833

FO^-

flourine oxide anion

¹Σ

C_∞v

834

FO⁺

fluorine monoxide cation

³Σ

C_∞v

835

ClO

Monochlorine monoxide

²Π

C_∞v

836

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

837

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

838

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

839

Monosulfur monofluoride

²Π

C_∞v

840

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

841

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

842

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

843

SCl

sulfur monochloride

²Π

C_∞v

844

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

845

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

846

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

847

BrO

Bromine monoxide

²Π

C_∞v

848

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

849

BrO⁺

Bromine monoxide cation

850

SeF

Selenium monofluoride

²Π

C_∞v

851

SBr

Sulfur monobromide radical

852

SBr⁺

Sulfur monobromide cation

853

SeCl

Selenium monochloride

²Π

C_∞v

854

SeBr

Selenium monobromide

855

BrCl

Bromine monochloride

¹Σ

C_∞v

856

F₂

Fluorine diatomic

¹Σ_g

D_∞h

857

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

858

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

859

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

860

ClF⁺

clorine monofluoride cation

²Π

C_∞v

861

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

862

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

863

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

864

BrF

Bromine monofluoride

¹Σ

C_∞v

865

BrF^-

bromine fluoride anion

²Σ

C_∞v

866

BrF⁺

bromine fluoride cation

²Π

C_∞v

867

BrCl^-

bromine chloride anion

²Σ

C_∞v

868

BrCl⁺

bromine chloride cation

²Π

C_∞v

869

Br₂

Bromine diatomic

¹Σ_g

D_∞h

870

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

871

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

872

HCF

Fluoromethylene

¹A^'

C_s

873

HCF

Fluoromethylene

³A^"

C_s

874

HCCl

Chloromethylene

¹A^'

C_s

875

HCCl

Chloromethylene

³A^"

C_s

876

HSiF

fluorosilylene

877

HSiCl

Chlorosilylene

878

HSiBr

monobromosilylene

879

CHBr

bromomethylene

¹A^'

C_s

880

CHBr

bromomethylene

³A^"

C_s

881

HOF

Hypofluorous acid

¹A^'

C_s

882

DOCl

Hypochlorous acid-d

¹A^'

C_s

883

HOCl

hypochlorous acid

¹A^'

C_s

884

HOCl⁺

hypochlorous acid cation

885

HOBr

Hypobromous acid

¹A^'

C_s

886

HOBr⁺

Hypobromous acid cation

²A^"

C_s

887

F₂H⁺

Fluorine, protonated

¹A^'

C_s

888

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

889

ClFH⁺

Chlorine fluoride, F-protonated

890

FClH⁺

Chlorine fluoride, Cl-protonated

891

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

892

CH₂Br

bromomethyl radical

²A^'

C_s

893

CH₂Br

bromomethyl radical

894

CH₂F

fluoromethyl radical

²A

C_s

895

CH₂F⁺

fluoromethyl cation

896

CH₂Cl⁺

chloromethyl cation

897

CH₂Cl

chloromethyl radical

²A^'

C_s

898

CH₂Cl

chloromethyl radical

²B₁

C_2v

899

NH₂F

monofluoroamine

¹A^'

C_s

900

NH₂Cl

chloramine

¹A^'

C_s

901

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

902

CH₃F⁺

methyl fluoride cation

903

CD₃F

methylfluoride-d3

¹A₁

C_3v

904

CH₃F

Methyl fluoride

¹A₁

C_3v

905

CD₃Cl

methyl chloride d3

¹A₁

C_3v

906

CH₃Cl

Methyl chloride

¹A₁

C_3v

907

CH₃Cl⁺

Methyl chloride cation

908

SiH₃F

monofluorosilane

¹A₁

C_3v

909

SiH₃Cl

chlorosilane

¹A₁

C₁

910

CH₃Br

methyl bromide

¹A₁

C_3v

911

GeH₃F

monofluorogermane

912

GeH₃Cl

monochlorogermane

913

SiH₃Br

bromosilane

¹A₁

C_3v

914

NH₃Cl⁺

protonated monochloroammonia

915

CH₃ClH⁺

methyl chloride, protonated

916

NH₄Cl

Ammonium chloride

917

LiNe⁺

Lithium Neon cation

918

Ne₂

Neon diatomic

¹Σ_g

D_∞h

919

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

920

Ar₂

Argon diatomic

¹S_g

D_∞h

921

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

922

Li₃

Lithium trimer

²B₂

C_2v

923

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

924

C₃

carbon trimer

¹Σ_g

D_∞h

925

C₃

carbon trimer

¹A₁

C_2v

926

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

927

SiC₂

Silicon dicarbide

928

C₃H₃

cyclopropenyl radical

²A^'

C_s

929

C₃H₃

Propargyl radical

²B₁

C_s

930

C₃H₃^-

Propargyl anion

¹A^'

C_s

931

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

932

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

933

C₃H₄

cyclopropene

¹A₁

C_2v

934

CH₂CCH₂

allene

¹A₁

D_2d

935

CH₃CCH

propyne

¹A^'

C_3v

936

C₃H₅

Allyl radical

²A₂

C_2v

937

C₃H₅⁺

Allyl cation

¹A₁

C_2v

938

CH₃CHCH

1-propenyl radical

²A^'

C_s

939

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

940

C₃H₆

Cyclopropane

¹A₁^'

D_3h

941

CH₂CHCH₃

Propene

¹A^'

C_s

942

C₃H₇

n-Propyl radical

²A^"

C₁

943

C₃H₇⁺

cyclopropane, protonated

944

CH₃CHCH₃

Isopropyl radical

²A

C₂

945

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

946

C₃H₈

Propane

¹A₁

C_2v

947

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

948

Si₃H₈

trisilane

949

LiCN

lithium cyanide

¹Σ

C*V LiCN

950

LiCN

lithium cyanide

¹A^'

C_s

951

LiCN

lithium cyanide

¹Σ

C*V LiNC

952

NaCN

Sodium Cyanide

¹Σ

C_∞v

953

NaCN

Sodium Cyanide

¹A

C_s

954

NaCN

Sodium Cyanide

¹Σ

C_∞v

955

KCN

Potassium cyanide

¹Σ

C_∞v

956

KCN

Potassium cyanide

¹Σ

C_∞v

957

KCN

Potassium cyanide

¹A^'

C_s

958

ZnCN

Zinc monocyanide

²Σ

C_∞v

959

ZnNC

Zinc isocyanide

²Σ

C_∞v

960

AlCN

Aluminum monocyanide

961

AlNC

Aluminum isocyanide

962

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

963

CNN

Diazocarbene

964

NCN

Cyanoimidogen

³Σ_g

D_∞h

965

NCN

Cyanoimidogen

¹Σ_g

D_∞h

966

N₃

azide radical

²Π_g

D_∞h

967

N₃^-

azide anion

¹Σ_G

D_∞h

968

N₃⁺

azide cation

³Σ_g

D_∞h

969

N₃⁺

azide cation

³Σ

C_∞v

970

HCCN

cyanomethylene

³A^"

C_s

971

HCCN

cyanomethylene

³Σ

C_∞v

972

HCCN

cyanomethylene

973

HN₃

hydrogen azide

¹A^'

C_s

974

HN₃⁺

Hydrazoic acid cation

975

HNCNH

diiminomethane

¹A

C₂

976

CH₂N₂

diazirine

¹A₁

C_2v

977

CH₂NN

diazomethane

¹A₁

C_2v

978

NH₂CN

cyanamide

¹A^'

C_s

979

NH₂CN

cyanamide

¹A₁

C_2v

980

HNNNH⁺

1,2-Triazadienium

981

NH₂NN⁺

hydrazoic acid, protonated

982

CH₃CN

Acetonitrile

¹A₁

C_3v

983

CH₃CN^-

acetonitrile anion

²E

C_3v

984

CH₃CN^-

acetonitrile anion

²A^'

C_s

985

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

986

CH₃NC

methyl isocyanide

¹A₁

C_3v

987

CHNCH₂

2H-Azirine

988

CHNHCH

1H-Azirine

989

H₂CCNH

Ethenimine

990

H₂CNCH

methyleneaminomethylene

991

HCCNH₂

Ethynamine

992

HCNCH₂⁺

2H-Azirine cation

993

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

994

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

995

NH₂CNH⁺

cyanamide, cn protonated

996

NH₃CN⁺

cyanamide, amine protonated

997

CH₂CHNH

vinylazine

²A^"

CS cis

998

CH₂CHNH

vinylazine

²A^"

CS trans

999

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

1000

NHCHNH₂

aminomethanimine

¹A

C₁

1001

C₂H₅N

Aziridine

¹A^'

C₁

1002

CH₂CHNH₂

aminoethene

¹A

C₁

1003

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

1004

CH₃CHNH

ethanimine

¹A^'

CS NH up

1005

CH₃CHNH

ethanimine

¹A^'

CS NH down

1006

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1007

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1008

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1009

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1010

CH₃CH₂NH₂

Ethylamine

1011

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1012

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1013

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1014

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1015

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1016

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1017

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1018

Li₂S

dilithium sulfide

¹A₁

C_2v

1019

Na₂O

disodium monoxide

¹Σ_g

Linear

1020

Na₂O

disodium monoxide

¹A₁

C_2v

1021

Na₂S

Sodium sulfide

1022

Na₂S

Sodium sulfide

1023

LiO₂

Lithium dioxide

1024

NaO₂

Sodium superoxide

1025

CCO

Dicarbon monoxide

³Σ

C_∞v

1026

CCO

Dicarbon monoxide

¹Π

C_∞v

1027

CNO^-

fulminate

¹Σ

C_∞v

1028

NCO

isocyanato radical

²Π

C_∞v

1029

NCO^-

cyanate

¹Σ

C_∞v

1030

SCN

thiocyanato radical

²Π

C_∞v

1031

SCN^-

thiocyanide anion

¹Σ

C_∞v

1032

BO₂

Boron dioxide

²A^'

D_∞h

1033

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1034

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1035

N₂O

Nitrous oxide

¹Σ

C_∞v

1036

N₂O^-

Nitrous oxide anion

²A^'

C_s

1037

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1038

NNS

Nitrogen sulfide

¹Σ

C_∞v

1039

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1040

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1041

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1042

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1043

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1044

OCS

Carbonyl sulfide

¹Σ

C_∞v

1045

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1046

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1047

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1048

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1049

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1050

TiO₂

Titanium dioxide

¹A₁

C_2v

1051

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1052

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1053

OCSe

Carbonyl selenide

¹Σ

C_∞v

1054

SCSe

Carbon sulfide selenide

1055

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1056

CSe₂

Carbon diselenide

¹A₁

D_∞h

1057

NO₂

Nitrogen dioxide

²A₁

C_2v

1058

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1059

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1060

NSO

sulfinyl amidogen

1061

PO₂

Phosphorus dioxide

²A₁

C_2v

1062

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1063

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1064

SNO

Nitrogen oxide sulfide

1065

AsO₂

Aresenic dioxide

²A₁

C_2v

1066

O₃

Ozone

¹A₁

C_s

1067

O₃^-

Ozone anion

²B₁

C_2v

1068

O₃⁺

Ozone cation

²A₁

C_2v

1069

SO₂

Sulfur dioxide

¹A₁

C_2v

1070

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1071

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1072

SSO

Disulfur monoxide

¹A^'

C_s

1073

S₃

Sulfur trimer

¹A₁

C_2v

1074

S₃

Sulfur trimer

1075

S₃^-

Sulfur trimer anion

²B₁

C_2v

1076

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1077

SeO₂

Selenium dioxide

¹A₁

C_2v

1078

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1079

HCCO

ketenyl radical

²Π

C_∞v

1080

HCCO

ketenyl radical

²A^"

C_s

1081

HCNO

fulminic acid

¹Σ

C_∞v

1082

HCNO

fulminic acid

¹A^'

C_s

1083

HNCO

Isocyanic acid

¹A^'

C_s

1084

HOCN

cyanic acid

¹A^'

C_s

1085

HNCS

Isothiocyanic acid

1086

HNCS

Isothiocyanic acid

1087

HSCN

thiocyanic acid

¹A^'

C_s

1088

HCO₂^-

formate anion

¹A₁

C_2v

1089

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1090

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1091

HCOO

formate neutral radical

²A^'

C_s

1092

HOCO

Hydrocarboxyl radical

¹A^'

cis

1093

HOCO

Hydrocarboxyl radical

¹A^'

trans

1094

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1095

HNO₂

Nitrous acid

¹A^'

C_s

1096

HNO₂⁺

nitrous acid cation

²A^'

C_s

1097

O₃H⁺

protonated ozone

¹A^'

C_s

1098

O₃H⁺

protonated ozone

1099

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1100

C₂H₂O

Oxirene

¹A₁

C_2v

1101

CH₂CO

Ketene

¹A₁

C_2v

1102

CH₂CO⁺

Ketene cation

²B₁

C_2v

1103

HCCOH

ethynol

¹A^'

C_s

1104

CH₂CS

Thioketene

1105

Be(OH)₂

Beryllium hydroxide

1106

Be(OH)₂

Beryllium hydroxide

1107

Be(OH)₂

Beryllium hydroxide

1108

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1109

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1110

NH₂NO

Nitrosamide

¹A

C₁

1111

CH₂O₂

Dioxirane

¹A₁

C_2v

1112

H₂COO

Dioxymethyl radical

²A^'

C_s

1113

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1114

HCOOH

Formic acid

¹A^'

C_s

1115

HCOOH

Formic acid

1116

H₂O₃

Hydrogen trioxide

¹A

C₂

1117

HSSSH

trisulfane

¹A

C₂

1118

HSSSH

trisulfane

¹A^'

C_s

1119

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1120

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1121

BH₃CO

Borane carbonyl

¹A₁

C_3v

1122

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1123

CH₂CHO

Vinyloxy radical

²A^"

C_s

1124

CH₂COH⁺

ketene, protonated

1125

CH₃CO

Acetyl radical

²A^'

C_s

1126

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1127

CH₂NOH

formaldoxime

¹A^'

C_s

1128

CH₃NO

nitrosomethane

¹A^'

C_s

1129

CHONH₂

formamide

¹A^'

Planar

1130

CHONH₂

formamide

¹A

Non-Planar

1131

CNOH₃

1,2-oxaziridine

¹A

C₁

1132

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1133

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1134

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1135

CHSNH₂

thioformamide

1136

NHCHSH

Methanimidothioic acid

1137

CH₂OOH

CH2OOH radical

²A

C₁

1138

CH₃OO

methylperoxy radical

²A^"

C_s

1139

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1140

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1141

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1142

C₂H₄O⁺

ethylene oxide cation

1143

CH₂CHOH

ethenol

¹A^'

C_s

1144

CH₃CHO

Acetaldehyde

¹A^'

C_s

1145

CH₃CHO⁺

acetaldehyde cation

1146

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1147

C₂H₄S

Thiirane

¹A₁

C_2v

1148

CH₂CHSH

Ethenethiol

1149

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1150

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1151

NH₂CHOH⁺

Formamide, O-protonated

1152

CH₂(OH)₂

methanediol

¹A

C₂

1153

CH₃OOH

Methyl peroxide

¹A

C₁

1154

CH₃SSH

Hydrogen methyl disulfide

1155

HSCH₂SH

Methanedithiol

1156

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1157

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1158

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1159

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1160

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1161

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1162

CH₃OCH₂

methoxymethyl radical

²A

C₁

1163

NH₂CH₂OH

aminomethanol

1164

CH₃CH₂OH

Ethanol

¹A^'

C_s

1165

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1166

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1167

CH₃CH₂SH

ethanethiol

¹A

C₁

1168

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1169

CH₃SCH₃⁺

dimethyl sulfide cation

1170

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1171

CuF₂

Copper difluoride

²Π_g

D_∞h

1172

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1173

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1174

FCN

Cyanogen fluoride

¹Σ

C_∞v

1175

ClCN

chlorocyanogen

¹Σ

C_∞v

1176

BrCN

Cyanogen bromide

¹Σ

C_∞v

1177

FBO

Boron monofluoride monoxide

1178

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1179

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1180

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1181

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1182

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1183

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1184

BeBr₂

Beryllium bromide

1185

CaBr₂

Calcium dibromide

1186

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1187

FCO

Carbonyl fluoride

²A^'

C_s

1188

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1189

ClCO

carbonyl monochloride

²A^'

C_s

1190

BF₂

Boron difluoride radical

²A₁

C_2v

1191

FNO

Nitrosyl fluoride

¹A^'

C_s

1192

ClNO

Nitrosyl chloride

¹A^'

C_s

1193

FNS

Thionitrosyl fluoride

¹A^'

C_s

1194

FSN

Thiazyl fluoride

¹A^'

C_s

1195

OPCl

Phosphorus oxychloride

1196

BrNO

Nitrosyl bromide

¹A^'

C_s

1197

CF₂

Difluoromethylene

¹A₁

D_∞h

1198

CF₂

Difluoromethylene

³B₁

C_2v

1199

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1200

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1201

CFCl

chlorofluoromethylene

¹A^'

C_s

1202

SiF₂

Silicon difluoride

¹A₁

C_2v

1203

SiF₂

Silicon difluoride

³B₁

C_2v

1204

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1205

CCl₂

dichloromethylene

¹A₁

C_2v

1206

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1207

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1208

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1209

GeF₂

Germanium difluoride

¹A₁

C_2v

1210

GeCl₂

Germanium dichloride

¹A₁

C_2v

1211

CBr₂

dibromomethylene

¹A₁

C_2v

1212

CBr₂

dibromomethylene

³B₁

C_2v

1213

FOO

Dioxygen monofluoride radical

²A^"

C_s

1214

FOO⁺

Fluorine dioxide cation

1215

ClOO

chloroperoxy radical

²A^"

C_s

1216

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1217

OClO

Chlorine dioxide

²B₁

D_∞h

1218

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1219

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1220

ClSO

Sulfur chloride oxide

²A^"

C_s

1221

ClS₂

Sulfur chloride

²A^"

C_s

1222

BrOO

Bromine dioxide

1223

OBrO

Bromine dioxide radical

²B₁

C_2v

1224

NF₂

Difluoroamino radical

²B₁

C_2v

1225

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1226

PF₂

Phosphorus difluoride

1227

PF₂⁺

Phosphorus difluoride cation

1228

FClO

chlorosyl fluoride

¹A^'

C_s

1229

F₂O

Difluorine monoxide

¹A₁

C_2v

1230

ClOF

Chlorine hypofluorite

¹A^'

C_s

1231

SF₂

sulfur difluoride

¹A₁

C_2v

1232

SF₂^-

sulfur difluoride anion

²A^'

C_s

1233

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1234

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1235

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1236

SCl₂

Sulfur dichloride

¹A₁

C_2v

1237

SeF₂

Selenium difluoride

1238

BrOCl

Bromine hypochlorite

¹A^'

C_s

1239

SeCl₂

Selenium Dichloride

1240

SBr₂

Sulfur dibromide

1241

SeBr₂

Selenium dibromide

1242

BrOBr

Bromine oxide

¹A₁

C_2v

1243

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1244

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1245

Br₃^-

tribromide anion

1246

SFCl

Sulfur chloride fluoride

1247

HCCF

Fluoroacetylene

¹Σ

C_∞v

1248

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1249

HCCCl

Chloroacetylene

¹Σ

C_∞v

1250

HCCBr

bromoacetylene

¹Σ

C_∞v

1251

HFCO

formyl fluoride

¹A^'

C_s

1252

HFCO⁺

formyl fluoride cation

²A^'

C_s

1253

COHCl

Formyl chloride

¹A^'

C_s

1254

COHBr

Formyl bromide

¹A^'

C_s

1255

BHF₂

Difluoroborane

¹A₁

C_2v

1256

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1257

CHCl₂

dichloromethyl radical

²B₁

C_2v

1258

CHCl₂

dichloromethyl radical

²A^'

C_s

1259

CHF₂

difluoromethyl radical

²A

C_s

1260

CHF₂⁺

difluoromethyl cation

1261

CHFCl

Chlorofluoromethyl radical

1262

CHFCl⁺

Chlorofluoromethyl cation

1263

CHCl₂⁺

dichloromethyl cation

1264

CHBr₂

dibromomethyl radical

1265

HOClO

Chlorous acid

¹A

C₁

1266

NHF₂

difluoramine

1267

NHCl₂

dichloroamine

1268

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1269

CH₂FCl

fluorochloromethane

¹A^'

C_s

1270

SiH₂F₂

difluorosilane

1271

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1272

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1273

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1274

CH₂Br₂

dibromomethane

¹A₁

C_2v

1275

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1276

CH₃MgBr

Methyl Magnesium Bromide

1277

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1278

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1279

C₂H₃Br

vinyl bromide

¹A^'

C_s

1280

CH₂FOH

fluoromethanol

1281

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1282

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1283

CHClCH₃

1-chloroethyl radical

²A

C₁

1284

C₂H₅F

fluoroethane

¹A^'

C_s

1285

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1286

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1287

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1288

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1289

C₄

Carbon tetramer

³Σ_g

D_∞h

1290

C₄

Carbon tetramer

1291

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1292

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1293

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1294

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1295

C₄H₄

cyclobutadiene

¹A_g

D_2h

1296

C₄H₄

Tetrahedrane

1297

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1298

C₄H₆

1-Methylcyclopropene

¹A

C₁

1299

C₄H₆

Cyclobutene

¹A₁

C_2v

1300

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1301

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1302

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1303

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1304

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1305

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1306

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1307

C₄H₈

methylcyclopropane

¹A^'

C_s

1308

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1309

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1310

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1311

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1312

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1313

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1314

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1315

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1316

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1317

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1318

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1319

Li₃N

trilithium nitride

¹A^'

D_3h

1320

Li₃N

trilithium nitride

¹A₁

C_3v

1321

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1322

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1323

P₄

Phosphorus tetramer

¹A₁

T_d

1324

As₄

Arsenic tetramer

¹A₁

T_d

1325

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1326

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1327

H₂CNCN

cyanamide, methylene

1328

HNCCNH

Ethenediimine

1329

C₃H₃N

acrylonitrile

¹A^'

C_s

1330

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1331

CH₃N₃

methyl azide

¹A^'

C_s

1332

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1333

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1334

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1335

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1336

CH₅N₃

Guanidine

¹A

C₁

1337

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1338

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1339

H₂NCHCHNH₂

diaminoethylene

1340

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1341

CH₆N₃⁺

guanidinium

¹A₁

D₃

1342

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1343

CH₇N₃

triaminomethane

1344

C₄H₈

cyclobutane

¹A₁

D_2d

1345

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1346

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1347

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1348

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1349

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1350

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1351

N(SiH₃)₃

trisilylamine

1352

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1353

(CH₃)₃NH⁺

protonated trimethyl amine

1354

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1355

K₂O₂

dipotassium dioxide

1356

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1357

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1358

ONNO

NO dimer

¹A_g

trans C2H

1359

ONNO

NO dimer

¹A₁

cis C2V

1360

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1361

CO₃^--

carbonate

¹A₁^'

D_3h

1362

CS₃^--

Carbonotrithioate

1363

NO₃

Nitrogen trioxide

²B₂

one long, two short

1364

NO₃^-

nitrate anion

¹A₁^'

D_3h

1365

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1366

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1367

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1368

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1369

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1370

SO₃^--

Sulfate dianion

1371

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1372

SeO₃

selenium trioxide

¹A₁^'

D_3h

1373

S₄

Sulfur tetramer

1374

S₄

Sulfur tetramer

1375

S₄

Sulfur tetramer

1376

HCO₃^-

bicarbonate anion

1377

HNO₃

Nitric acid

¹A^'

C_s

1378

HSO₃

Hydroxysulfonyl radical

²A

C₁

1379

NH₂NO₂

nitramide

¹A^'

C_s

1380

C₃H₂O

Propadienal

1381

C₃H₂O

Propadienal

1382

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1383

H₂CO₃

Carbonic acid

¹A₁

C_2v

1384

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1385

H₂SO₃

Sulfurous acid

¹A^'

C_s

1386

CH₃NCO

methylisocyante

1387

HOCH₂CN

cyanomethanol

1388

CH₃COO^-

acetate anion

¹A^'

eclipsed

1389

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1390

CH₃ONO

Methyl nitrite

¹A^'

C₁

1391

NH₂COOH

Carbamic acid

¹A^'

C_s

1392

NH₂COOH

Carbamic acid

¹A

C₁

1393

H₃BO₃

Boric acid

¹A^'

C_3h

1394

H₃AlO₃

Aluminum hydroxide

1395

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1396

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1397

C₃H₄O

allenol

¹A^'

C_s

1398

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1399

C₃H₄O

Methylketene

¹A^'

C_s

1400

CH₂CHCHO

Acrolein

¹A^'

C_s

1401

CH₂CHCHO

Acrolein

1402

NH₂CONH₂

Urea

¹A

C₂

1403

NH₂CONH₂

Urea

¹A^'

C_s

1404

NH₂CONH₂

Urea

¹A₁

C_2v

1405

NH₂CSNH₂

Thiourea

¹A

C₂

1406

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1407

CH₃COOH

Acetic acid

¹A^'

C_s

1408

CH₃OCHO

methyl formate

¹A^'

C_s

1409

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1410

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1411

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1412

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1413

CH₂C(OH)NH₂

1-amino vinyl alchohol

1414

CH₃C(OH)=NH

Ethaninidic acid

1415

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1416

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1417

CH₃CONH₂

Acetamide

¹A^'

C₁

1418

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1419

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1420

CH₃CSNH₂

Ethanethioamide

1421

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1422

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1423

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1424

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1425

C₃H₅OH

Cyclopropanol

¹A

C₁

1426

C₃H₆O

2-Propen-1-ol

¹A

C₁

1427

C₃H₆O

Acetone enol

¹A^'

C_s

1428

C₃H₆O

Oxetane

¹A₁

C_2v

1429

C₃H₆O

Oxetane

¹A^'

C_s

1430

C₃H₆O

Propylene oxide

¹A

C₁

1431

CH₃CH₂CHO

Propanal

¹A^'

C_s

1432

CH₃COCH₃

Acetone

¹A₁

C_2v

1433

CH₃COCH₃^-

acetone anion

²A^'

C_s

1434

C₃H₆S

Thietane

¹A^'

C_s

1435

C₃H₆S

Thiirane, methyl-

¹A

C₁

1436

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1437

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1438

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1439

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1440

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1441

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1442

C₃H₇OH

1-Propanol

¹A^'

C_s

1443

C₃H₇OH

1-Propanol

1444

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1445

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1446

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1447

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1448

Li₂F₂

Lithium fluoride dimer

1449

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1450

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1451

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1452

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1453

FNO₂

Nitryl fluoride

¹A₁

C_2v

1454

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1455

ClNO₂

Nitryl chloride

¹A₁

C_2v

1456

ClONO

chlorine nitrite

¹A^'

CS cis

1457

BrONO

Bromine nitrite

¹A^'

CS trans

1458

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1459

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1460

CF₂O

Carbonic difluoride

¹A₁

C_2v

1461

CF₂O⁺

Carbonic difluoride cation

1462

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1463

CCl₂O

Phosgene

¹A₁

C_2v

1464

Cl₂CS

Thiophosgene

¹A₁

C_2v

1465

COBr₂

Carbonic dibromide

¹A₁

C_2v

1466

BF₃

Borane, trifluoro-

¹A^'

D_3h

1467

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1468

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1469

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1470

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1471

BF₃⁺

boron trifluoride cation

1472

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1473

BClF₂

Chlorodifluoroborane

1474

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1475

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1476

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1477

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1478

BCl₃⁺

Boron Trichloride cation

1479

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1480

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1481

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1482

BBr₃

Boron tribromide

¹A₁^'

D_3h

1483

ClO₃^-

chlorate anion

¹A₁

C_3v

1484

CF₃

Trifluoromethyl radical

²A₁

C_3v

1485

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1486

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1487

CF₂Cl

difluorochloromethyl radical

1488

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1489

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1490

CFCl₂

dichlorofluoromethyl radical

1491

CCl₃

Trichloromethyl radical

²A₁

C₃

1492

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1493

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1494

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1495

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1496

CBr₃

tribromomethyl radical

1497

FOOF

Perfluoroperoxide

¹A

C₂

1498

ClO₂F

Chloryl fluoride

¹A^'

C_s

1499

F₂SO

Thionyl Fluoride

¹A^'

C_s

1500

ClOOCl

Dichlorine dioxide

¹A

C₂

1501

FSSF

Difluorodisulfane

¹A

C₂

1502

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1503

SOCl₂

thionyl chloride

¹A^'

C_s

1504

SSCl₂

Thiothionyl chloride

1505

SeOCl₂

selenium oxychloride

¹A^'

C_s

1506

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1507

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1508

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1509

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1510

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1511

NCl₃

nitrogen trichloride

¹A₁

C_3v

1512

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1513

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1514

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1515

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1516

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1517

ClSSCl

Disulfur dichloride

¹A

C₂

1518

SF₃

Sulfur trifluoride

²A^'

C_s

1519

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1520

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1521

BrF₃

Bromine trifluoride

¹A₁

C_2v

1522

HClO₃

Chloric Acid

¹A^'

C_s

1523

HClO₃

Chloric Acid

¹A

C₁

1524

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1525

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1526

SiHF₃

trifluorosilane

1527

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1528

CDCl₃

trichloromethane-d

¹A₁

C_3v

1529

CHCl₃

Chloroform

¹A₁

C_3v

1530

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1531

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1532

CHFClBr

fluorochlorobromomethane

¹A

C₁

1533

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1534

CHBr₂F

dibromofluoromethane

1535

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1536

CHBr₃

bromoform

¹A₁

C_3v

1537

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1538

AsF₃H⁺

Arsenic trifluoride, protonated

1539

C₂H₂F₂

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

¹A_g

C_2h

1540

C₂H₂F₂

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

¹A₁

C_2v

1541

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1542

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1543

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1544

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1545

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1546

CHClCHCl

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

¹A_g

C_2h

1547

CHClCHCl

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

¹A₁

C_2v

1548

CHBrCHBr

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

1549

CHBrCHBr

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

1550

CH₃COF

Acetyl fluoride

¹A^'

NULL

1551

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1552

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1553

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1554

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1555

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1556

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1557

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1558

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1559

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1560

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1561

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1562

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1563

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1564

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1565

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1566

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1567

CH₂CHCH₂F

Allyl Fluoride

1568

CH₂CHCH₂F

Allyl Fluoride

1569

CH₃CHCHF

trans-1-Fluoro-1-propene

1570

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1571

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1572

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1573

CH₂FCH₂OH

2-fluoroethanol

1574

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1575

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1576

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1577

CH₂FCH₂CH₃

1-Fluoropropane

1578

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1579

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1580

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1581

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1582

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1583

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1584

B₅H₉

pentaborane9

1585

C₅H₄

pentatetraene

1586

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1587

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1588

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1589

C₅H₆

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

¹A^'

C_s

1590

C₅H₆

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

¹A^'

C_s

1591

C₅H₆

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

¹A^'

C_s

1592

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1593

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1594

C₅H₆

Propellane

¹A₁

D_3h

1595

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1596

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1597

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1598

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1599

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1600

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1601

C₅H₈

1,4-Pentadiene

¹A

C₂

1602

C₅H₈

1-pentyne

¹A^'

C_s

1603

C₅H₈

2,3-Pentadiene

¹A

C₁

1604

C₅H₈

Bicyclo[1.1.1]pentane

1605

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1606

C₅H₈

Cyclopentene

¹A^'

C_s

1607

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1608

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1609

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1610

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1611

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1612

C₅H₁₀

Cyclopentane

¹A

C₁

1613

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1614

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1615

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1616

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1617

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1618

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1619

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1620

C₃H₂N₂

Malononitrile

¹A₁

C_s

1621

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1622

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1623

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1624

C₄H₄N

pyrrolide radical

²A₂

C_2v

1625

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1626

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1627

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1628

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1629

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1630

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1631

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1632

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1633

C₄H₅N

Pyrrole

¹A₁

C_2v

1634

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1635

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1636

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1637

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1638

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1639

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1640

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1641

C₅H₈

Spiropentane

¹A₁

D_2d

1642

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1643

C₄H₉N

Pyrrolidine

¹A^'

C_s

1644

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1645

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1646

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1647

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1648

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1649

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1650

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1651

B₂O₃

diboron trioxide

1652

B₂O₃

diboron trioxide

1653

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1654

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1655

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1656

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1657

PO₄^---

phosphate

¹A₁

T_d

1658

SO₄^--

sulfate

¹A₁

T_d

1659

HOONO₂

peroxy nitric acid

¹A

C₁

1660

HSO₄^-

bisulfate anion

¹A^'

C_s

1661

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1662

CHOCOOH

oxo acetic acid

¹A^'

C_s

1663

CHOOCHO

diformyl ether

1664

H₂SO₄

Sulfuric acid

¹A

C₁

1665

H₂SeO₄

Selenic acid

¹A

C₂

1666

C₃H₃NO

Isoxazole

¹A^'

C_s

1667

C₃H₃NO

Oxazole

¹A^'

C_s

1668

C₃H₃NS

Thiazole

1669

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1670

H₃PO₄

Phosphoric Acid

¹A

C₃

1671

C₄H₄O

Furan

¹A₁

C₂

1672

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1673

C₄H₄S

Thiophene

¹A₁

C_2v

1674

C₄H₄Se

selenophene

1675

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1676

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1677

C₃H₄O₂

propanedial

¹A

C₁

1678

C₃H₄O₂

propenalol

¹A^'

C_s

1679

HOCHCCHOH

allenediol

¹A

C₂

1680

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1681

C₂H₄O₃

trioxolane124

¹A

C₂

1682

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1683

CH₂CHCONH₂

Acrylamide

¹A

C_s

1684

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1685

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1686

H₂NCH₂COOH

Glycine

¹A^'

C_s

1687

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1688

C₄H₆O

cis-2-butenal

¹A

C_s

1689

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1690

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1691

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1692

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1693

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1694

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1695

CH₂CHSCHCH₂

Divinyl sulfide

1696

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1697

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1698

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1699

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1700

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1701

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1702

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1703

C₃H₇NO

dimethylformamide

¹A^'

C_s

1704

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1705

C₄H₈O

Cyclobutanol

¹A^'

C₁

1706

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1707

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1708

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1709

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1710

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1711

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1712

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1713

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1714

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1715

C₃H₈O₂

Propylene glycol

¹A

C₁

1716

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1717

C₄H₁₀O

1-Butanol

¹A^'

C_s

1718

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1719

C₄H₁₀O

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

¹A

C₁

1720

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

1721

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1722

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1723

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1724

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1725

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1726

C₄H₉SH

1-Butanethiol

1727

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1728

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1729

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1730

ClONO₂

Chlorine nitrate

¹A^'

C_s

1731

BrONO₂

Bromine nitrate

¹A^'

C_s

1732

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1733

ClO₄^-

perchlorate anion

¹A₁

T_d

1734

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1735

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1736

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1737

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1738

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1739

CF₄

Carbon tetrafluoride

¹A₁

T_d

1740

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1741

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1742

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1743

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1744

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1745

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1746

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1747

CCl₄

Carbon tetrachloride

¹A₁

T_d

1748

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1749

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1750

CBrCl₂F

bromodichlorofluoromethane

1751

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1752

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1753

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1754

CBr₂ClF

dibromochlorofluoromethane

1755

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1756

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1757

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1758

CBr₄

Carbon tetrabromide

¹A₁

T_d

1759

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1760

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1761

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1762

SeF₄

Selenium tetrafluoride

1763

SCl₄

Sulfur tetrachloride

1764

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1765

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1766

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1767

HClO₄

perchloric acid

¹A

C_s

1768

CF₃OH

trifluoromethanol

¹A^'

C_s

1769

CH₂ClCCCl

1,3-dichloropropyne

1770

CHCl₂CCH

3,3-dichloropropyne

1771

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1772

CHCl₂CHO

dichloroacetaldehyde

1773

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1774

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1775

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1776

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1777

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1778

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1779

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1780

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1781

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1782

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1783

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1784

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1785

CH₂FCH₂CH₂F

1,3-difluoropropane

1786

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1787

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1788

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1789

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1790

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1791

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1792

CH₃CClCHCH₃

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

¹A^'

C_s

1793

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1794

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1795

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1796

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1797

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1798

C₂H₂N₂O

Furazan

1799

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1800

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1801

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1802

C₆H₄

Benzyne

¹A₁

C_2v

1803

C₆H₅

phenyl

²A₁

C_2v

1804

C₆H₅^-

phenyl anion

¹A₁

C_2v

1805

C₆H₆

Prismane

1806

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1807

C₆H₆

Benzvalene

¹A₁

C_2v

1808

C₆H₆

Dewar Benzene

1809

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1810

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1811

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1812

C₆H₈

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

¹A^'

C_2h

1813

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1814

C₆H₈

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

¹A_g

D_2h

1815

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1816

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1817

C₆H₁₀

1-Hexyne

¹A^'

C_s

1818

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1819

C₆H₁₀

cyclohexene

¹A

C₂

1820

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1821

C₆H₁₂

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

¹A^'

C_s

1822

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1823

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1824

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1825

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1826

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1827

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1828

C₆H₁₂

Cyclohexane

¹A

twist boat

1829

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1830

N₃P₃

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

1831

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1832

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1833

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1834

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1835

C₅H₅N

Pyridine

¹A₁

C_2v

1836

B₃N₃H₆

borazine

¹A₁^'

D_3h

1837

C₆H₆

Fulvene

¹A₁

C_2v

1838

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1839

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1840

C₅H₉N

Pentanenitrile

¹A^'

C_s

1841

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1842

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1843

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1844

C₅H₁₁N

Piperidine

¹A^'

NH axial

1845

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1846

C₂O₄^--

oxalate anion

¹A₁

D_2d

1847

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1848

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1849

C₃H₂O₃

vinylene carbonate

1850

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1851

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1852

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1853

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1854

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1855

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1856

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1857

C₅H₆O

2H-Pyran

1858

C₅H₆O

2-methylfuran

¹A^'

C_s

1859

C₅H₆O

3-Methylfuran

¹A^'

C_s

1860

C₅H₆O

Pentadienal

1861

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1862

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1863

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1864

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1865

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1866

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1867

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1868

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1869

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1870

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1871

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1872

C₃H₇ONO

Propyl nitrite

¹A

C₁

1873

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1874

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1875

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1876

C₅H₈O

Cyclopentanone

¹A

C₂

1877

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1878

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1879

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1880

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1881

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1882

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1883

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1884

C₅H₁₀O

Pentanal

¹A^'

C₁

1885

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1886

C₅H₁₂O

3-Pentanol

¹A

C₁

1887

C₄F₂

difluorobutadiyne

1888

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1889

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1890

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1891

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1892

C₂ClF₃

Ethene, chlorotrifluoro-

1893

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1894

CFClCClF

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

¹A_G

C_2h

1895

CFClCFCl

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

¹A₁

C_2v

1896

C₂Br₄

tetrabromoethene

1897

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1898

SiF₅^-

silicon pentafluoride anion

1899

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1900

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1901

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1902

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1903

SF₅

Sulfur pentafluoride

²A₁

C_4v

1904

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1905

BrF₅

bromine pentafluoride

¹A₁

C_4v

1906

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1907

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1908

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1909

CHFClCHClF

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

¹A_G

C_i

1910

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1911

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1912

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1913

CHFClCHFCl

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

¹A

C₂

1914

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1915

CHCl₂CHCl₂

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

1916

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1917

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1918

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1919

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1920

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1921

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1922

C₄H₈O₂

Butanoic acid

¹A

C₁

1923

C₆H₅CH₂

benzyl radical

²B₁

C_s

1924

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1925

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1926

C₆H₅CH₃

toluene

¹A^'

C_s

1927

C₇H₈

Norbornadiene

¹A₁

C_2v

1928

C₇H₁₂

Norbornane

¹A₁

C_2v

1929

C₇H₁₄

cycloheptane

¹A

C₂

1930

C₇H₁₆

2-methylhexane

¹A

C₁

1931

C₇H₁₆

heptane

¹A₁

C_2v

1932

CH(CN)₃

tricyanomethane

1933

HN=C=C(CN)₂

Dicyanoketenimine

1934

C₆H₅NH₂

aniline

¹A^'

C_s

1935

C₆H₁₃N

cyclohexanamine

¹A

C₁

1936

C₆H₁₅N

triethylamine

¹A

C₃

1937

N₂O₅

Dinitrogen pentoxide

C₂

1938

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1939

C₅H₄O₂

furfural

¹A^'

OCCO cis

1940

C₅H₄O₂

furfural

¹A^'

OCCO trans

1941

C₆H₅O

phenoxy radical

²B₁

C_2v

1942

C₆H₅OH

phenol

¹A^'

C_s

1943

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1944

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1945

C₅H₈O₂

Acetylacetone

¹A

C₂

1946

C₇H₁₀

Norbornene

1947

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1948

C₆H₁₂O

Oxepane

1949

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1950

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1951

F₂CCCF₂

tetrafluoroallene

1952

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1953

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1954

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1955

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1956

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1957

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1958

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1959

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1960

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1961

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1962

C₆H₅Br

bromobenzene

¹A₁

C_2v

1963

C₈H₆

Calicene

¹A₁

C_2v

1964

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1965

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1966

C₈H₆

Pentalene

¹A_g

C_2h

1967

C₈H₈

cubane

¹A_1G

O_h

1968

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1969

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1970

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1971

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1972

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1973

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1974

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1975

S₄N₄

Tetrasulfur tetranitride

1976

S₈

Octasulfur

¹A₁

D_4d

1977

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1978

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1979

C₆H₅OCH₃

Anisole

¹A^'

C_s

1980

C₅H₉NO₂

Proline

¹A

C₁

1981

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1982

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1983

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1984

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1985

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1986

CF₂ClCF₂Cl

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

¹A_g

C_2h

1987

CF₂ClCFCl₂

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

¹A

C₁

1988

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1989

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1990

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1991

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1992

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1993

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1994

C₆H₄Cl₂

1,4-dichlorobenzene

1995

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1996

C₉H₈

Indene

¹A^'

C_s

1997

C₉H₈

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

¹A₁

D_2d

1998

C₉H₂₀

Nonane

¹A₁

C_2v

1999

C₅H₄N₄

purine

¹A

C_s

2000

C₈H₇N

Indole

¹A^'

C_s

2001

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2002

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2003

C₆H₅COOH

benzoic acid

¹A^'

C_s

2004

CH₃COC₆H₅

acetophenone

¹A

C₁

2005

C₃Cl₃N₃

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

¹A₁^'

D_3h

2006

C₃F₆

hexafluoropropene

2007

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2008

C₈H₁₈O

1-Octanol

2009

C₁₀H₈

Azulene

¹A₁

C_2v

2010

C₁₀H₈

naphthalene

¹A_g

D_2h

2011

C₁₀H₁₀

bullvalene

2012

C₁₀H₁₆

adamantane

¹A₁

T_d

2013

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2014

C₁₀H₂₂

Decane

¹A_G

C_2h

2015

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2016

C₄F₆

perfluorobutadiene

¹A

C₂

2017

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2018

C₃F₈

perfluoropropane

¹A₁

C_2v

2019

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2020

C₁₂H₈

biphenylene

¹A_g

D_2h

2021

C₁₂H₁₀

biphenyl

¹A

D₂

2022

C₁₂H₁₀

Heptalene

¹A

C₂

2023

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2024

S₂F₁₀

disulphur decafluoride

2025

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2026

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2027

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2028

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2029

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2030

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Zn^-	Zinc atom anion	zn-
5	Zn⁺	Zinc atom cation	zn+
6	Ti^-	Titanium atom anion	ti-
7	Ti⁺	Titanium atom cation	ti+
8	Sn	Tin atom	sn
9	Sn⁺	Tin cation	sn+
10	SnH₄	Stannane	snh4
11	Sb	Antimony atom	sb
12	SbH	Antimony monohydride	sbh
13	SbH₃	Stibine	sbh3
14	Cr	Chromium atom	cr
15	Te	Tellurium atom	te
16	Te⁺	Tellurium atom cation	te+
17	TeH	Telluryl radical	teh
18	H₂Te	Hydrogen Telluride	h2te
19	Mn	Manganese atom	mn
20	I	Iodine atom	iodine
21	I^-	Iodine atom anion	iodine-
22	I⁺	Iodine atom cation	iodine+
23	HI	Hydrogen iodide	hi
24	HI⁺	Hydrogen iodide cation	hi+
25	H₂I⁺	Iodonium	h2i+
26	Fe	Iron atom	fe
27	Xe	Xenon atom	xe
28	XeH⁺	Xenon, protonated	xeh+
29	Co	Cobalt atom	cobalt
30	Ni	Nickel atom	ni
31	Cu₂	Copper diatomic	cu2
32	TiN	Titanium mononitride	tin
33	SbN	Antimony nitride	sbn
34	GeO⁺	Germanium monoxide cation	geo+
35	TeO	Tellurium monoxide	teo
36	Te₂	Tellurium diatomic	te2
37	H₂ONH₃	Water Ammonia Dimer	h2onh3
38	LiI	Lithium Iodide	lii
39	NaI	Sodium Iodide	nai
40	KI	Potassium Iodide	ki
41	ZnF^-	Zinc monofluoride anion	znf-
42	ZnF⁺	Zinc monofluoride cation	znf+
43	AlI	Aluminum monoiodide	ali
44	SbF	Antimony monofluoride	sbf
45	SbCl	Antimony monochloride	sbcl
46	IO	Iodine monoxide	io
47	ClF^-	clorine monofluoride anion	clf-
48	IF	Iodine monofluoride	if
49	ICl	Iodine monochloride	icl
50	IBr	Iodine monobromide	ibr
51	I₂	Iodine diatomic	i2
52	I₂⁺	Iodine diatomic cation	i2+
53	HOI	Hypoiodous acid	hoi
54	FHF	Hydrogen difluoride	fhf
55	CH₃I	methyl iodide	ch3i
56	SiH₃I	Silyl Iodide	sih3i
57	CuCN	Copper cyanide	cucn
58	HCNN	diazomethyl radical	hcnn
59	NH₂BHNH₂	diaminoborane	nh2bhnh2
60	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
61	SCTe	Carbon sulfide Telluride	scte
62	TeO₂	Tellurium Dioxide	teo2
63	CS₂H⁺	Carbon disulfide, protonated	cs2h+
64	HNNO	nitrosoazane	hnno
65	CH₃CO^-	Acetyl anion	ch3co-
66	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
67	H₂OH₂CO	water formaldehyde dimer	h2oh2co
68	CH₃OHH₂O	methanol water dimer	ch3ohh2o
69	H₂OCH₃OH	water methanol dimer	h2och3oh
70	ICN	Cyanogen iodide	icn
71	INO	Nitrosyl iodide	ino
72	I₃^-	triiodide	i3-
73	CH₂FI	fluoroiodomethane	ch2fi
74	CH₂ClI	chloroiodomethane	ch2cli
75	CH₂BrI	bromoiodomethane	ch2bri
76	CH₂I₂	Diiodomethane	ch2i2
77	CH₂CHF⁺	fluoroethene cation	ch2chf+
78	C₂H₃I	Vinyl iodide	c2h3i
79	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
80	C₂H₅I	Ethyl iodide	c2h5i
81	XeF₂	Xenon difluoride	xef2
82	B(CH₃)₃	trimethylborane	bme3
83	SiH(CH₃)₃	trimethylsilane	trimsi
84	C₃H₇N	Azetidine	azet
85	Li₂O₂	dilithium dioxide	li2o2
86	TeO₃	Tellurium trioxide	teo3
87	C₂H₂CO	cyclopropenone	c2h2co
88	HCCCHO	2-propynal	hcccho
89	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
90	H₂CS₃	thiocarbonic acid	h2cs3
91	C₂H₃NO	Nitrosoethylene	c2h3no
92	NH₂CONH₂⁺	Urea cation	urea+
93	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
94	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
95	HCOOHH₂O	Formic acid water dimer	hcoohh2o
96	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
97	CH₃SOCH₃	Dimethyl sulfoxide	dmso
98	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
99	CH₃OC₂H₅	Ethane, methoxy-	etome
100	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
101	Na₂F₂	Sodium Fluoride Dimer	na2f2
102	AlBr₃	Aluminum Bromide	albr3
103	ClO₃	Chlorine trioxide	clo3
104	BrO₃^-	Bromate anion	bro3-
105	SbF₃	Antimony Trifluoride	sbf3
106	SbCl₃	Antimony Trichloride	sbcl3
107	AsBr₃	Arsenic tribromide	asbr3
108	NI₃	Nitrogen triiodide	ni3
109	PI₃	Phosphorus triiodide	pi3
110	IF₃	iodone trifluoride	if3
111	CHF₂I	difluoroiodomethane	chf2i
112	CHFClI	fluorochloroiodomethane	chfcli
113	CHCl₂I	dichloroiodomethane	chcl2i
114	CHI₃	Iodoform	chi3
115	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
116	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
117	CH₂CFCH₃	2-fluoropropene	2fpro
118	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
119	C₅H₇	1,3-pentadienyl radical	pdyl
120	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
121	C₂H₃N₃	1H-1,2,4-Triazole	c288880
122	C₄H₅N	2H-pyrrole	pyrrole2
123	C₄H₅N	3H-pyrrole	pyrrole3
124	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
125	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
126	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
127	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
128	C₄H₄O⁺	Furan cation	furan+
129	C₄H₈O	Furan, tetrahydro-	thf
130	C₄H₁₀O⁺	1-Butanol cation	butanol1+
131	CCl₄⁺	Carbon tetrachloride cation	ccl4+
132	CF₃I	trifluoroiodomethane	cf3i
133	CCl₃I	trichloroiodomethane	ccl3i
134	CFClBrI	fluorochlorobromoiodomethane	cfclbri
135	CF₂I₂	difluorodiiodomethane	cf2i2
136	CCl₂I₂	dichlorodiiodomethane	ccl2i2
137	CBr₃I	tribromoiododmethane	cbr3i
138	GeBr₄	Germanium tetrabromide	gebr4
139	CI₄	tetraiodomethane	ci4
140	SiI₄	silicon tetraiodide	sii4
141	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
142	CHClCCHCl	1,3-dichloroallene	chclcchcl
143	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
144	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
145	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
146	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
147	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
148	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
149	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
150	C₄H₉F	1-fluorobutane	butaf1
151	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
152	XeF₄	Xenon tetrafluoride	xef4
153	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
154	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
155	C₆H₆	2,4-Hexadiyne	hexadiyne
156	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
157	C₆H₆⁺	Benzene cation	c6h6+
158	C₆H₈	(E)-hexa-1,3,5-triene	c821078
159	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
160	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
161	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
162	C₆H₈	3-Methylenecyclopentene	c930267
163	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
164	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
165	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
166	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
167	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
168	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
169	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
170	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
171	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
172	C₆H₁₀	2-Hexyne	c764352
173	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
174	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
175	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
176	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
177	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
178	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
179	C₆H₁₂	3-methylenepentane	c760214
180	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
181	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
182	C₆H₁₂	Cyclopentane, methyl-	c96377
183	C₆H₁₂	Ethylcyclobutane	c4806615
184	C₆H₁₂	hex-1-ene	hexene1
185	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
186	C₆H₁₄	Hexane	hexane
187	C₆H₁₄	Pentane, 2-methyl-	penta2
188	C₆H₁₄	Pentane, 3-methyl-	penta3
189	C₃H₃N₃	1,3,5-Triazine	triazine135
190	CH₃N₅	5-Aminotetrazole	c4418615
191	C₄H₄N₂	1,3-Diazine	diazine13
192	C₄H₄N₂	Pyridazine	pyridazine
193	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
194	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
195	C₅H₅N	E-2,4-pentadienenitrile	bdcn
196	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
197	C₅H₇N	(E)-2-Pentenenitrile	c26294984
198	C₅H₇N	(E)-3-Pentenenitrile	c16529661
199	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
200	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
201	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
202	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
203	C₅H₁₁N	Cyclopentanamine	cypentam
204	C₄H₁₂N₂	1,2-Butanediamine	c4426486
205	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
206	Li₂CO₃	Lithium Carbonate	li2co3
207	C₄H₄O₂	2(5H)-Furanone	furanone
208	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
209	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
210	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
211	C₂H₄O₄	Formic acid dimer	fadimer
212	C₄H₅NO	3-Methylisoxazole	isox3m
213	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
214	C₄H₅NS	4-Methylthiazole	c693958
215	C₅H₆S	Thiophene, 2-methyl-	c554143
216	C₅H₆S	Thiophene, 3-methyl-	c616444
217	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
218	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
219	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
220	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
221	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
222	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
223	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
224	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
225	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
226	C₄H₇NO	Methacrylamide	c79390
227	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
228	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
229	NH₂COOC₂H₅	Urethane	urethane
230	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
231	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
232	NH₂CONHC₂H₅	Urea, ethyl-	c625525
233	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
234	C₄H₈O₂	1,4-Dioxane	dioxan14
235	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
236	C₄H₈OS	s-Ethyl thioacetate	c625605
237	C₃H₈O₃	1,2,3-Propanetriol	glycerin
238	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
239	C₄H₉NO	Butanamide	c541355
240	C₄H₉NO	Propanamide, 2-methyl-	c563837
241	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
242	C₅H₁₀O	2-Pentanone	mpk
243	C₅H₁₀O	Cyclopentanol	c96413
244	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
245	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
246	C₅H₁₀S	Cyclopentanethiol	c1679078
247	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
248	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
249	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
250	C₄H₁₀O₂	1,3-Butanediol	budiol13
251	C₄H₁₀O₂	1,4-Butanediol	budiol14
252	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
253	C₄H₁₀OS	Diethyl sulfoxide	c70291
254	C₄H₁₁NO	Diethylhydroxylamine	c3710847
255	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
256	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
257	C₅H₁₂O	1-Pentanol	pentanol1
258	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
259	C₅H₁₂O	2-Pentanol	peol2
260	C₅H₁₂O	Butane, 1-methoxy-	meobu
261	C₅H₁₂O	Propane, 1-ethoxy-	proet
262	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
263	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
264	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
265	C₅H₁₂S	1-Pentanethiol	c110667
266	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
267	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
268	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
269	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
270	C₅H₁₂S	Ethyl propyl sulfide	c4110503
271	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
272	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
273	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
274	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
275	C₂FCl₃	fluorotrichloroethene	c2fcl3
276	SbCl₅	Antimony pentachloride	sbcl5
277	IF₅	pentafluoroiodine	if5
278	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
279	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
280	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
281	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
282	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
283	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
284	C₇H₈	cycloheptatriene	cht
285	C₇H₈	Quadricyclane	qucy
286	C₇H₁₆	3-methylhexane	hex3m
287	C₆H₇N	2-Methylpyridine	mp
288	C₄H₂O₃	Maleic Anhydride	malan
289	C₅H₅NO	2(1H)-Pyridinone	c72762006
290	C₅H₅NO	2(3H)-Pyridinone	c9000048
291	C₅H₅NO	2(5H)-Pyridinone	c9000037
292	C₅H₅NO	2-Pyridinol	c109104
293	C₅H₅NO	3(2H)-Pyridinone	c9000004
294	C₅H₅NO	3(4H)-Pyridinone	c9000026
295	C₅H₅NO	3(6H)-Pyridinone	c9000015
296	C₅H₅NO	3-Pyridinol	c109002
297	C₅H₅NO	4(1H)-Pryidinone	c9000060
298	C₅H₅NO	4(3H)-Pryidinone	c9000059
299	C₅H₅NO	4-Pyridinol	c626642
300	C₆H₆O	2,4-Cyclohexadienone	c24599573
301	C₆H₅SH	Benzenethiol	phsh
302	C₄H₈O₂S	Sulfolane	sulfolane
303	CH(C₂H₃)₃	trivinyl methane	tvm
304	C₆H₁₂O	hexanal	c6h12o
305	CF₃COCl	trifluoroacetyl chloride	cf3cocl
306	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
307	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
308	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
309	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
310	C₆H₅CHCH₂	Styrene	styrene
311	C₈H₈	cyclooctatetraene	cot
312	CH₃C₆H₄CH₃	meta-xylene	mxylene
313	CH₃C₆H₄CH₃	paraxylene	pxylene
314	C₈H₁₆	cyclooctane	cyclooct
315	C₈H₁₈	Octane	c8h18
316	C₄O₄^--	squarate dianion	c4o4--
317	C₄H₄N₂O₂	Uracil	uracil
318	C₆H₁₂O₂	Hexanoic acid	hexa
319	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
320	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
321	IF₇	Iodine heptafluoride	if7
322	C₆H₄F₂	metadifluorobenzene	mdfb
323	C₉H₁₂	n-propyl benzene	prbz
324	C(CN)₄	tetracyanomethane	c5n4
325	Fe(CO)₅	Iron pentacarbonyl	ipc
326	Fe(C₅H₅)₂	ferrocene	fecp2
327	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
328	C₁₂H₈	Acenaphthylene	acenaph
329	C₆F₆	hexafluorobenzene	c6f6
330	C₁₃H₁₀	Fluorene	fluorene
331	C₁₄H₁₀	Phenanthrene	phenanthrene
332	C₁₄H₁₄	Bibenzyl	bibenzyl
333	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

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+

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+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Cu₂

Copper diatomic

cu2

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

GeO⁺

Germanium monoxide cation

geo+

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

H₂ONH₃

Water Ammonia Dimer

h2onh3

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

ClF^-

clorine monofluoride anion

clf-

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

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

SCTe

Carbon sulfide Telluride

scte

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

CH₃CO^-

Acetyl anion

ch3co-

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

H₂OH₂CO

water formaldehyde dimer

h2oh2co

CH₃OHH₂O

methanol water dimer

ch3ohh2o

H₂OCH₃OH

water methanol dimer

h2och3oh

ICN

Cyanogen iodide

icn

INO

Nitrosyl iodide

ino

I₃^-

triiodide

i3-

CH₂FI

fluoroiodomethane

ch2fi

CH₂ClI

chloroiodomethane

ch2cli

CH₂BrI

bromoiodomethane

ch2bri

CH₂I₂

Diiodomethane

ch2i2

CH₂CHF⁺

fluoroethene cation

ch2chf+

C₂H₃I

Vinyl iodide

c2h3i

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

C₂H₅I

Ethyl iodide

c2h5i

XeF₂

Xenon difluoride

xef2

B(CH₃)₃

trimethylborane

bme3

SiH(CH₃)₃

trimethylsilane

trimsi

C₃H₇N

Azetidine

azet

Li₂O₂

dilithium dioxide

li2o2

TeO₃

Tellurium trioxide

teo3

C₂H₂CO

cyclopropenone

c2h2co

HCCCHO

2-propynal

hcccho

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

H₂CS₃

thiocarbonic acid

h2cs3

C₂H₃NO

Nitrosoethylene

c2h3no

NH₂CONH₂⁺

Urea cation

urea+

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

HCOOHH₂O

Formic acid water dimer

hcoohh2o

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

CH₃SOCH₃

Dimethyl sulfoxide

dmso

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

CH₃OC₂H₅

Ethane, methoxy-

etome

100

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

101

Na₂F₂

Sodium Fluoride Dimer

na2f2

102

AlBr₃

Aluminum Bromide

albr3

103

ClO₃

Chlorine trioxide

clo3

104

BrO₃^-

Bromate anion

bro3-

105

SbF₃

Antimony Trifluoride

sbf3

106

SbCl₃

Antimony Trichloride

sbcl3

107

AsBr₃

Arsenic tribromide

asbr3

108

NI₃

Nitrogen triiodide

ni3

109

PI₃

Phosphorus triiodide

pi3

110

IF₃

iodone trifluoride

if3

111

CHF₂I

difluoroiodomethane

chf2i

112

CHFClI

fluorochloroiodomethane

chfcli

113

CHCl₂I

dichloroiodomethane

chcl2i

114

CHI₃

Iodoform

chi3

115

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

116

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

117

CH₂CFCH₃

2-fluoropropene

2fpro

118

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

119

C₅H₇

1,3-pentadienyl radical

pdyl

120

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

121

C₂H₃N₃

1H-1,2,4-Triazole

c288880

122

C₄H₅N

2H-pyrrole

pyrrole2

123

C₄H₅N

3H-pyrrole

pyrrole3

124

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

125

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

126

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

127

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

128

C₄H₄O⁺

Furan cation

furan+

129

C₄H₈O

Furan, tetrahydro-

thf

130

C₄H₁₀O⁺

1-Butanol cation

butanol1+

131

CCl₄⁺

Carbon tetrachloride cation

ccl4+

132

CF₃I

trifluoroiodomethane

cf3i

133

CCl₃I

trichloroiodomethane

ccl3i

134

CFClBrI

fluorochlorobromoiodomethane

cfclbri

135

CF₂I₂

difluorodiiodomethane

cf2i2

136

CCl₂I₂

dichlorodiiodomethane

ccl2i2

137

CBr₃I

tribromoiododmethane

cbr3i

138

GeBr₄

Germanium tetrabromide

gebr4

139

CI₄

tetraiodomethane

ci4

140

SiI₄

silicon tetraiodide

sii4

141

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

142

CHClCCHCl

1,3-dichloroallene

chclcchcl

143

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

144

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

145

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

146

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

147

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

148

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

149

CH₃CClCHCH₃

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

bute2cl2z

150

C₄H₉F

1-fluorobutane

butaf1

151

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

152

XeF₄

Xenon tetrafluoride

xef4

153

C₆H₄

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

c6h4e

154

C₆H₄

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

c6h4z

155

C₆H₆

2,4-Hexadiyne

hexadiyne

156

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

157

C₆H₆⁺

Benzene cation

c6h6+

158

C₆H₈

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

c821078

159

C₆H₈

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

hexatri135

160

C₆H₈

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

hetr234c

161

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

162

C₆H₈

3-Methylenecyclopentene

c930267

163

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

164

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

165

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

166

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

167

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

168

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

169

C₆H₁₀

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

hexdi24ee

170

C₆H₁₀

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

hexdi24ez

171

C₆H₁₀

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

hexdi24zz

172

C₆H₁₀

2-Hexyne

c764352

173

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

174

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

175

C₆H₁₂

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

dmcb12t

176

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

177

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

178

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

179

C₆H₁₂

3-methylenepentane

c760214

180

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

181

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

182

C₆H₁₂

Cyclopentane, methyl-

c96377

183

C₆H₁₂

Ethylcyclobutane

c4806615

184

C₆H₁₂

hex-1-ene

hexene1

185

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

186

C₆H₁₄

Hexane

hexane

187

C₆H₁₄

Pentane, 2-methyl-

penta2

188

C₆H₁₄

Pentane, 3-methyl-

penta3

189

C₃H₃N₃

1,3,5-Triazine

triazine135

190

CH₃N₅

5-Aminotetrazole

c4418615

191

C₄H₄N₂

1,3-Diazine

diazine13

192

C₄H₄N₂

Pyridazine

pyridazine

193

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

194

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

195

C₅H₅N

E-2,4-pentadienenitrile

bdcn

196

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

197

C₅H₇N

(E)-2-Pentenenitrile

c26294984

198

C₅H₇N

(E)-3-Pentenenitrile

c16529661

199

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

200

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

201

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

202

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

203

C₅H₁₁N

Cyclopentanamine

cypentam

204

C₄H₁₂N₂

1,2-Butanediamine

c4426486

205

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

206

Li₂CO₃

Lithium Carbonate

li2co3

207

C₄H₄O₂

2(5H)-Furanone

furanone

208

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

209

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

210

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

211

C₂H₄O₄

Formic acid dimer

fadimer

212

C₄H₅NO

3-Methylisoxazole

isox3m

213

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

214

C₄H₅NS

4-Methylthiazole

c693958

215

C₅H₆S

Thiophene, 2-methyl-

c554143

216

C₅H₆S

Thiophene, 3-methyl-

c616444

217

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

218

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

219

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

220

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

221

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

222

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

223

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

224

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

225

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

226

C₄H₇NO

Methacrylamide

c79390

227

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

228

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

229

NH₂COOC₂H₅

Urethane

urethane

230

C₅H₈O

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

c1487156

231

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

232

NH₂CONHC₂H₅

Urea, ethyl-

c625525

233

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

234

C₄H₈O₂

1,4-Dioxane

dioxan14

235

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

236

C₄H₈OS

s-Ethyl thioacetate

c625605

237

C₃H₈O₃

1,2,3-Propanetriol

glycerin

238

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

239

C₄H₉NO

Butanamide

c541355

240

C₄H₉NO

Propanamide, 2-methyl-

c563837

241

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

242

C₅H₁₀O

2-Pentanone

mpk

243

C₅H₁₀O

Cyclopentanol

c96413

244

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

245

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

246

C₅H₁₀S

Cyclopentanethiol

c1679078

247

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

248

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

249

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

250

C₄H₁₀O₂

1,3-Butanediol

budiol13

251

C₄H₁₀O₂

1,4-Butanediol

budiol14

252

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

253

C₄H₁₀OS

Diethyl sulfoxide

c70291

254

C₄H₁₁NO

Diethylhydroxylamine

c3710847

255

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

256

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

257

C₅H₁₂O

1-Pentanol

pentanol1

258

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

259

C₅H₁₂O

2-Pentanol

peol2

260

C₅H₁₂O

Butane, 1-methoxy-

meobu

261

C₅H₁₂O

Propane, 1-ethoxy-

proet

262

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

263

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

264

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

265

C₅H₁₂S

1-Pentanethiol

c110667

266

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

267

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

268

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

269

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

270

C₅H₁₂S

Ethyl propyl sulfide

c4110503

271

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

272

C₅H₁₂S

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

c6163640

273

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

274

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

275

C₂FCl₃

fluorotrichloroethene

c2fcl3

276

SbCl₅

Antimony pentachloride

sbcl5

277

IF₅

pentafluoroiodine

if5

278

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

279

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

280

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

281

C₄H₈Cl₂

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

c2211678

282

C₄H₈Cl₂

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

c4028562

283

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

284

C₇H₈

cycloheptatriene

cht

285

C₇H₈

Quadricyclane

qucy

286

C₇H₁₆

3-methylhexane

hex3m

287

C₆H₇N

2-Methylpyridine

288

C₄H₂O₃

Maleic Anhydride

malan

289

C₅H₅NO

2(1H)-Pyridinone

c72762006

290

C₅H₅NO

2(3H)-Pyridinone

c9000048

291

C₅H₅NO

2(5H)-Pyridinone

c9000037

292

C₅H₅NO

2-Pyridinol

c109104

293

C₅H₅NO

3(2H)-Pyridinone

c9000004

294

C₅H₅NO

3(4H)-Pyridinone

c9000026

295

C₅H₅NO

3(6H)-Pyridinone

c9000015

296

C₅H₅NO

3-Pyridinol

c109002

297

C₅H₅NO

4(1H)-Pryidinone

c9000060

298

C₅H₅NO

4(3H)-Pryidinone

c9000059

299

C₅H₅NO

4-Pyridinol

c626642

300

C₆H₆O

2,4-Cyclohexadienone

c24599573

301

C₆H₅SH

Benzenethiol

phsh

302

C₄H₈O₂S

Sulfolane

sulfolane

303

CH(C₂H₃)₃

trivinyl methane

tvm

304

C₆H₁₂O

hexanal

c6h12o

305

CF₃COCl

trifluoroacetyl chloride

cf3cocl

306

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

307

CF₃CHCl₂

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

cf3chcl2

308

CHCl₂CClF₂

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

chcl2cclf2

309

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

310

C₆H₅CHCH₂

Styrene

styrene

311

C₈H₈

cyclooctatetraene

cot

312

CH₃C₆H₄CH₃

meta-xylene

mxylene

313

CH₃C₆H₄CH₃

paraxylene

pxylene

314

C₈H₁₆

cyclooctane

cyclooct

315

C₈H₁₈

Octane

c8h18

316

C₄O₄^--

squarate dianion

c4o4--

317

C₄H₄N₂O₂

Uracil

uracil

318

C₆H₁₂O₂

Hexanoic acid

hexa

319

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

320

CF₃CCl₃

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

cf3ccl3

321

IF₇

Iodine heptafluoride

if7

322

C₆H₄F₂

metadifluorobenzene

mdfb

323

C₉H₁₂

n-propyl benzene

prbz

324

C(CN)₄

tetracyanomethane

c5n4

325

Fe(CO)₅

Iron pentacarbonyl

ipc

326

Fe(C₅H₅)₂

ferrocene

fecp2

327

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

328

C₁₂H₈

Acenaphthylene

acenaph

329

C₆F₆

hexafluorobenzene

c6f6

330

C₁₃H₁₀

Fluorene

fluorene

331

C₁₄H₁₀

Phenanthrene

phenanthrene

332

C₁₄H₁₄

Bibenzyl

bibenzyl

333

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