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 PM3

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	D^-	Deuterium atom anion	²S	K_h
3	D⁺	Deuterium atom cation		K_h
4	H	Hydrogen atom	¹S	K_h
5	H^-	Hydrogen atom anion	²S	K_h
6	H⁺	Hydrogen atom cation		K_h
7	D₂	Deuterium diatomic	¹Σ_g	D_∞h
8	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
9	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
10	HD	Deuterium hydride	¹Σ_g	D_∞h
11	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Li⁺	Lithium atom cation	¹S	K_h
15	Na	Sodium atom	²S	K_h
16	Na^-	Sodium atom anion	¹S	K_h
17	Na⁺	Sodium atom cation	¹S	K_h
18	K	Potassium atom	²S	K_h
19	K^-	Potassium atom anion	¹S	K_h
20	K⁺	Potassium atom cation	¹S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH^-	lithium hydride anion	²Σ	C_∞v
23	LiH⁺	lithium hydride cation	²Σ	C_∞v
24	NaH	sodium hydride	¹Σ	C_∞v
25	NaH^-	sodium hydride anion	²Σ	C_∞v
26	NaH⁺	sodium hydride cation	²Σ	C_∞v
27	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
28	Be	Beryllium atom	¹S	K_h
29	Be^-	Beryllium atom anion	²P	K_h
30	Be⁺	Beryllium atom cation	²S	K_h
31	Mg	Magnesium atom	¹S	K_h
32	Mg^-	Magnesium atom anion	²P	K_h
33	Mg⁺	Magnesium atom cation	²S	K_h
34	Ca	Calcium atom	¹S	K_h
35	Ca^-	Calcium atom anion	²D	K_h
36	Ca⁺	Calcium atom cation	²S	K_h
37	Zn	Zinc atom	¹S	K_h
38	Zn^-	Zinc atom anion	²P	K_h
39	Zn⁺	Zinc atom cation	²S	K_h
40	BeH	beryllium monohydride	²Σ	C_∞v
41	BeH^-	berylium monohydride anion	¹Σ	C_∞v
42	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
43	MgH	magnesium monohydride	²Σ	C_∞v
44	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
45	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
46	CaH	Calcium monohydride	²Σ	C_∞v
47	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
48	ZnH	Zinc monohydride	²Σ	C_∞v
49	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
50	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
51	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
52	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
53	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
54	CaH₂	Calcium Hydride	¹A₁	C_2v
55	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
56	ZnH₂	Zinc hydride	¹A₁	C_2v
57	B	Boron atom	²P	K_h
58	B	Boron atom	⁴P	K_h
59	B^-	Boron atom anion	³P	K_h
60	B^-	Boron atom anion	¹D	K_h
61	B⁺	Boron atom cation	¹S	K_h
62	Al	Aluminum atom	²P	K_h
63	Al^-	Aluminum atom anion	³P	K_h
64	Al^-	Aluminum atom anion	¹D	K_h
65	Al⁺	Aluminum atom cation	¹S	K_h
66	Ga	Gallium atom	²P
67	Ga^-	Gallium atom anion	³P	O_h
68	Ga⁺	Gallium atom cation	¹S
69	BH	Boron monohydride	¹Σ	C_∞v
70	BH^-	boron monohydride anion	²Π	C_∞v
71	BH^-	boron monohydride anion	⁴Σ	C_∞v
72	BH⁺	boron monohydride cation	²Σ	C_∞v
73	AlH	aluminum monohydride	¹Σ	C_∞v
74	AlH^-	aluminum monohydride anion	²Π	C_∞v
75	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
76	GaH	Gallium monohydride	¹Σ	C_∞v
77	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
78	BH₂	boron dihydride	²A₁	C_2v
79	BH₂^-	boron dihydride anion	³B₁	C_2v
80	BH₂^-	boron dihydride anion	¹A₁	C_2v
81	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
82	AlH₂	aluminum dihydride	²A₁	C_2v
83	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
84	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
85	BH₃	boron trihydride	¹A₁^'	D_3h
86	BH₃^-	boron trihydride anion	²A₂^"	D_3h
87	BH₃^-	boron trihydride anion	²A₁	C_3v
88	BH₃⁺	boron trihydride cation	²E^'	D_3h
89	BH₃⁺	boron trihydride cation		C_2v
90	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
91	AlH₃^-	aluminum trihydride anion		C_3v
92	AlH₃⁺	aluminum trihydride cation	²E	D_3h
93	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
94	GaH₃	Gallium trihydride	¹A₁^'	D_3h
95	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
96	C	Carbon atom	³P₀	K_h
97	C	Carbon atom	³P₁	K_h
98	C^-	Carbon atom anion	⁴S	K_h
99	C^-	Carbon atom anion	²D	K_h
100	C⁺	Carbon atom cation	²P	K_h
101	Si	Silicon atom	³P	K_h
102	Si	Silicon atom	¹S	K_h
103	Si^-	Silicon atom anion	⁴S	K_h
104	Si⁺	Silicon atom cation	²P	K_h
105	Ge	Germanium atom	³P	K_h
106	Ge^-	Germanium anion	⁴S	K_h
107	Ge⁺	Germanium cation	²P	K_h
108	Sn	Tin atom
109	Sn⁺	Tin cation
110	CH	Methylidyne	²Π_1/2	C_∞v
111	CH	Methylidyne	⁴Σ^-	C_∞v
112	CH^-	methylidyne anion	³Σ	C_∞v
113	CH⁺	Methylidyne cation	¹Σ	C_∞v
114	SiH	Silylidyne	²Π	C_∞v
115	SiH^-	silicon monohydride anion	³Σ	C_∞v
116	GeH	germylidene	²Π	C_∞v
117	CH₂	Methylene	³B₁	C_2v
118	CH₂	Methylene	³Σ_G	D_∞h
119	CH₂	Methylene	¹A₁	C_2v
120	CH₂⁺	methylene cation	²Π	D_∞h
121	SiH₂	silicon dihydride	¹A₁	C_2v
122	SiH₂	silicon dihydride	³B₁	C_2v
123	SiH₂^-	silicon dihydride anion	²B₁	C_2v
124	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
125	GeH₂	germylene	¹A₁	C_2v
126	GeH₂^-	germylene anion	²B₁	C_2v
127	CH₃	Methyl radical	²A₁	D_3h
128	CH₃^-	methyl anion	¹A₁	C_3v
129	SiH₃	Silyl radical	²A₁	C_3v
130	SiH₃^-	Silyl anion	¹A₁	C_3v
131	GeH₃	Germyl radical	²A₁	C_3v
132	GeH₃⁺	germyl cation	¹A₁^'	D_3h
133	CD₄	methane-d4	¹A₁	T_d
134	CH₂D₂	methane-d2	¹A₁	C_2v
135	CH₃D	methane-d	¹A₁	C_3v
136	CH₄	Methane	¹A₁	T_d
137	CH₄^-	Methane anion	²A₁	T_d
138	CH₄^-	Methane anion	²A₁	C_3v
139	CH₄⁺	Methane cation	²B₁	C_2v
140	CH₄⁺	Methane cation	²T₂	T_d
141	CH₄⁺	Methane cation	²B₂	D_2d
142	CHD₃	methane-d3	¹A₁	C_3v
143	SiH₄⁺	Silane cation	²B₁	C_2v
144	SiH₅⁺	Silane, protonated
145	N	Nitrogen atom	⁴S	K_h
146	N	Nitrogen atom	²D	K_h
147	N^-	Nitrogen atom anion	³S	K_h
148	N⁺	Nitrogen atom cation	³P	K_h
149	P	Phosphorus atom	⁴S	K_h
150	P^-	Phosphorus atom anion	³P	K_h
151	P⁺	Phosphorus atom cation	³P	K_h
152	As	Arsenic atomic	⁴S	K_h
153	As^-	Arsenic anion	³P	K_h
154	As⁺	Arsenic cation	³P	K_h
155	Sb	Antimony atom
156	NH	Imidogen	³Σ^-	C_∞v
157	NH	Imidogen	¹Σ⁺	C_∞v
158	NH^-	Imidogen anion	²Π	C_∞v
159	NH⁺	imidogen cation	²Π	C_∞v
160	PH	phosphorus monohydride	³Σ^-	C_∞v
161	PH	phosphorus monohydride	¹Δ	C_∞v
162	PH	phosphorus monohydride	¹Σ⁺	C_∞v
163	PH^-	phosphorus monohydride anion	²Π	C_∞v
164	PH⁺	phosphorus monohydride cation	²Π	C_∞v
165	AsH	Arsenic monohydride	³Σ	C_∞v
166	AsH	Arsenic monohydride	¹Σ	C_∞v
167	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
168	ND₂	Amidogen-d2	²B₁	C_2v
169	NH₂	Amino radical	²B₁	C_2v
170	NH₂^-	amino anion	¹A₁	C_2v
171	PH₂	Phosphino radical	²B₁	C_2v
172	PH₂^-	Phosphino anion	¹A₁	C_2v
173	PH₂⁺	Phosphino cation	¹A₁	C_2v
174	AsH₂	Arsenic dihydride	²A₁	C_2v
175	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
176	ND₃	Ammonia-d3	¹A₁	C_3v
177	NH₃	Ammonia	¹A₁	C_3v
178	NH₃^-	Ammonia anion	²A₁	C_3v
179	NH₃⁺	ammonia cation	²A₂^"	D_3h
180	PH₃	Phosphine	¹A₁	C_3v
181	AsH₃	Arsine	¹A₁	C_3v
182	AsH₃⁺	Arsine cation	²A₁	C_3v
183	AsH₄⁺	Arsonium
184	NH₄	Ammonium radical
185	NH₄⁺	ammonium cation	¹A₁	T_d
186	PH₄⁺	phosphonium cation
187	O	Oxygen atom	³S	K_h
188	O^-	Oxygen atom anion	²P	K_h
189	O⁺	Oxygen atom cation	⁴S	K_h
190	S	Sulfur atom	³P	K_h
191	S	Sulfur atom
192	S^-	Sulfur atom anion	²P	K_h
193	S⁺	Sulfur atom cation	⁴S	K_h
194	Se	Selenium atom	³P	K_h
195	Se^-	Selenium atom anion	²P	K_h
196	Se⁺	Selenium atom cation	⁴S	K_h
197	Te	Tellurium atom
198	Te⁺	Tellurium atom cation
199	DO	Hydroxyl-d	²Π	C_∞v
200	OH	Hydroxyl radical	²Π	C_∞v
201	OH⁺	hydoxyl cation	³Σ	C_∞v
202	OH⁺	hydoxyl cation	³Π	C_∞v
203	OH⁺	hydoxyl cation	¹Σ	C_∞v
204	DS	Mercapto-d	²Π	C_∞v
205	HS	Mercapto radical	²Π	C_∞v
206	HS⁺	sulfur monohydride cation	¹Π	C_∞v
207	CrH	Chromium hydride	⁶Σ	C_∞v
208	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
209	HSe	Selenium monohydride	²Π	C_∞v
210	HSe^-	selenium monohydride anion	¹Σ	C_∞v
211	HSe⁺	selenium monohydride cation	³Σ	C_∞v
212	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
213	TeH	Telluryl radical
214	D₂O	Deuterium oxide	¹A₁	C_2v
215	H₂O	Water	¹A₁	C_2v
216	H₂O^-	water anion	²A₁	C_2v
217	H₂O⁺	water cation	²B₁	C_2v
218	HDO	Water-d1	¹A₁	C_2v
219	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
220	H₂S	Hydrogen sulfide	¹A₁	C_2v
221	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
222	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
223	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
224	H₂Se	Hydrogen selenide	¹A₁	C_2v
225	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
226	H₃O⁺	hydronium cation	¹A₁	C_3v
227	H₃S⁺	Sulfonium cation	¹A₁	C_3v
228	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
229	F	Fluorine atom	²P	K_h
230	F^-	Fluorine atom anion	¹S	K_h
231	F⁺	Fluorine atom cation	³S	K_h
232	F⁺	Fluorine atom cation	¹D	K_h
233	Cl	Chlorine atom	²P	K_h
234	Cl^-	Chlorine atom anion	¹S	K_h
235	Cl⁺	Chlorine atom cation	³P	K_h
236	Cl⁺	Chlorine atom cation	¹D	K_h
237	Br	Bromine atom	²P	K_h
238	Br^-	Bromine atom anion	¹S	K_h
239	Br⁺	Bromine atom cation	³P	K_h
240	I	Iodine atom	²P	K_h
241	I^-	Iodine atom anion	¹S	K_h
242	I⁺	Iodine atom cation	³P	K_h
243	DF	Hydrofluoric acid-d	¹Σ	C_∞v
244	HF	Hydrogen fluoride	¹Σ	C_∞v
245	HF^-	hydrogen fluoride anion	²Σ	C_∞v
246	HF⁺	hydrogen fluoride cation	²Π	C_∞v
247	DCl	Hydrochloric acid-d	¹Σ	C_∞v
248	HCl	Hydrogen chloride	¹Σ	C_∞v
249	HCl^-	hydrogen chloride anion	²Σ	C_∞v
250	HCl⁺	hydrogen chloride cation	²Π	C_∞v
251	HBr	hydrogen bromide	¹Σ	C_∞v
252	HBr^-	hydrogen bromide anion	²Σ	C_∞v
253	HBr⁺	hydrogen bromide cation	²Π	C_∞v
254	HI	Hydrogen iodide	¹Σ	C_∞v
255	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
256	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
257	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
258	Li₂	Lithium diatomic	¹Σ_g	D_∞v
259	Li₂	Lithium diatomic	³Σ_u	D_∞v
260	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
261	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
262	NaLi	lithium sodium	¹Σ	C_∞v
263	NaLi^-	lithium sodium anion	²Σ	C_∞v
264	NaLi⁺	lithium sodium cation	²Σ	C_∞v
265	LiK	Lithium Potassium	¹Σ	C_∞v
266	Na₂	Sodium diatomic	¹Σ_g	D_∞h
267	NaK	Sodium Potassium	¹Σ	C_∞v
268	K₂	Potassium diatomic	¹Σ_g	D_∞h
269	LiBe	Lithium Beryllium	²Σ	C_∞v
270	LiMg	Lithium magnesium	²Σ	C_∞v
271	NaBe	Sodium Beryllium	²Σ	C_∞v
272	NaMg	Sodium Magnesium	²Σ	C_∞v
273	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
274	Be₂	Beryllium diatomic	³Π_g	D_∞h
275	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
276	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
277	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
278	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
279	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
280	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
281	LiB	Lithium boride	³Π	C_∞v
282	LiAl	Lithium Aluminum
283	B₂	Boron diatomic	³Σ_g	D_∞h
284	B₂	Boron diatomic	¹Σ_g	D_∞h
285	B₂	Boron diatomic	⁵Σ_u	D_∞h
286	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
287	Al₂	Aluminum diatomic	³Σ_g	D_∞h
288	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
289	Al₂	Aluminum diatomic	⁵Σ_u	D_∞h
290	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
291	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
292	AlGa	Aluminum Gallium	³Σ	C_∞v
293	AlGa	Aluminum Gallium	¹Σ	C_∞v
294	LiBH₄	Lithium borohydride	¹A₁	C_3v
295	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
296	B₂H₆⁺	Diborane cation
297	Al₂H₆	dialane	¹A_G	D_2h
298	Ga₂H₆	digallane	¹A_G	D_2h
299	LiC	Lithium Carbide	⁴Σ	C_∞v
300	BC	boron monocarbide	⁴Σ^-	C_∞v
301	BC	boron monocarbide	²Π	C_∞v
302	BC^-	boron monocarbide anion	³Π_u	C_∞v
303	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
304	BC⁺	boron monocarbide cation	³Σ	C_∞v
305	BC⁺	boron monocarbide cation	¹Σ	C_∞v
306	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
307	C₂	Carbon diatomic	³Π_u	D_∞h
308	C₂	Carbon diatomic	¹Π_u
309	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
310	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
311	C₂⁺	carbon diatomic cation	²Π	D_∞h
312	SiC	silicon monocarbide	³Σ	C_∞v
313	SiC	silicon monocarbide	¹Σ	C_∞v
314	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
315	SiC⁺	silicon monocarbide cation	²Π	C_∞v
316	Si₂	Silicon diatomic	³Σ_g	D_∞h
317	Si₂	Silicon diatomic	¹Σ_g	D_∞h
318	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
319	Si₂⁺	silcon diatomic cation	²Π	D_∞h
320	GeC	Germanium monocarbide	¹Σ	C_∞v
321	GeC	Germanium monocarbide
322	Ge₂	Germanium diatomic	³Σ_g	D_∞h
323	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
324	C₂H	Ethynyl radical	²Σ	C_∞v
325	C₂H⁺	Ethynyl cation	³Π	C_∞v
326	C₂H⁺	Ethynyl cation	¹A^'	C_s
327	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
328	ZnCH₂	Zinc methylene	³B₁	C_2v
329	ZnCH₂	Zinc methylene	¹A₁	C_2v
330	ZnCH₂	Zinc methylene	¹A^'	C_s
331	C₂H₂	Acetylene	¹Σ_g	D_∞h
332	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
333	C₂H₂⁺	acetylene cation
334	CCH₂	vinylidene	¹A₁	C_2v
335	CCH₂	vinylidene	³B₂	C_2v
336	HCCH^-	acetylene anion
337	Si₂H₂	disilyne
338	Si₂H₂	disilyne
339	Si₂H₂	disilyne
340	Si₂H₂	disilyne
341	ZnCH₃	Zinc monomethyl	²A₁	C_3v
342	C₂H₃	vinyl	²A^'	C_s
343	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
344	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
345	C₂H₄	Ethylene	¹A_g	D_2h
346	C₂H₄^-	Ethylene anion	²B_2g	D_2h
347	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
348	CH₃CH	methylmethylene	³A^"	C_s
349	CH₂SiH₂	silaethylene	¹A₁	C_2v
350	Si₂H₄	Disilene
351	Si₂H₄	Disilene
352	Si₂H₄	Disilene
353	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
354	C₂H₅⁺	Ethyl cation	¹A^'	C_s
355	C₂H₆	Ethane	¹A₁^'	D_3h
356	C₂H₆⁺	ethane cation	²B_g	C_2h
357	C₂H₆⁺	ethane cation	²A_g	C_i
358	C₂H₆⁺	ethane cation	²A_1g	D_3d
359	CH₃SiH₃	methyl silane	¹A₁	C₃
360	Si₂H₆	disilane	¹E_u	D_3d
361	GeH₃CH₃	methyl germane	¹A₁	C_3v
362	C₂H₇⁺	Ethane, protonated	¹A	C₂
363	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
364	LiN	Lithium Nitride	³Σ	C_∞v
365	LiN	Lithium Nitride	¹Σ	C_∞v
366	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
367	LiN⁺	Lithium Nitride cation	²Π	C_∞v
368	BeN	Beryllium mononitride	⁴Σ	C_∞v
369	BeN	Beryllium mononitride	²Π	C_∞v
370	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
371	MgN	Magnesium Nitride
372	BN^-	boron nitride anion	²Σ	C_∞v
373	AlN^-	aluminum mononitride anion	²Σ	C_∞v
374	AlN⁺	aluminum mononitride cation	²Π	C_∞v
375	AlP	Aluminum monophosphide	³Σ	C_∞v
376	AlP	Aluminum monophosphide	³Π	C_∞v
377	GaN	Gallium mononitride	³Π	C_∞v
378	GaN	Gallium mononitride	¹Σ	C_∞v
379	GaP	Gallium monophosphide	¹Σ	C_∞v
380	GaAs	Gallium arsenide	³Π
381	GaAs	Gallium arsenide	¹Σ
382	BN	boron nitride	³Π	C_∞v
383	BN	boron nitride	¹Σ	C_∞v
384	BN⁺	boron nitride cation	²Π	C_∞v
385	AlN	Aluminum nitride	³Π_i	C_∞v
386	AlN	Aluminum nitride	¹Σ	C_∞v
387	CN	Cyano radical	²Σ	C_∞v
388	CN^-	cyanide anion	¹Σ	C_∞v
389	CN⁺	Cyano cation	¹Σ	C_∞v
390	CP	Carbon monophosphide	²Σ	C_∞v
391	CP^-	carbon monophosphide anion	¹Σ	C_∞v
392	CP⁺	carbon monophosphide cation	³Σ	C_∞v
393	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
394	SiN	Silicon nitride	²Σ	C_∞v
395	SiN^-	silicon mononitride anion	¹Σ	C_∞v
396	SiN⁺	silicon mononitride cation	³Π	C_∞v
397	SiP	Silicon monophosphide	²Π	C_∞v
398	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
399	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
400	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
401	N₂	Nitrogen diatomic
402	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
403	PN	Phosphorus mononitride	¹Σ	C_∞v
404	PN^-	phosphorus nitride anion	²Π	C_∞v
405	PN⁺	phosphorus nitride cation	²Π	C_∞v
406	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
407	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
408	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
409	AsN	Arsenic mononitride	¹Σ	C_∞v
410	AsP	Arsenic monophosphide	¹Σ	C_∞v
411	As₂	Arsenic diatomic	¹Σ_g	D_∞h
412	HNB	hydrogen nitrogen boron	²Σ	C_∞v
413	HNC	hydrogen isocyanide	¹Σ	C_∞v
414	HCN	Hydrogen cyanide	¹Σ	C_∞v
415	HCN^-	Hydrogen cyanide anion	²A^'	C_s
416	HCP	Phosphaethyne	¹Σ	C_∞v
417	HCP⁺	Phosphaethyne cation
418	NNH	Dinitrogen monohydride	²A^'	C_s
419	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
420	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
421	LiNH₂	lithium amide
422	CNH₂	Aminomethylidyne radical	²B₂	C_2v
423	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
424	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
425	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
426	HCNH	methyleneazane	²A^'	CS cis
427	HCNH	methyleneazane	²A^'	CS trans
428	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
429	H₂NN	Isodiazene
430	N₂H₂	(E)-diazene	¹A_g	C_2h
431	CH₂NH	Methanimine	¹A^'	C_s
432	CH₂NH⁺	Methanimine cation
433	CHNH₂⁺	Aminocarbene cation
434	CH₂PH	Phosphaethene	¹A^'	C_s
435	BH₂NH₂	Boranamine
436	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
437	N₂H₄	Hydrazine	¹A	C₂
438	P₂H₄	Diphosphine	¹A	C₂
439	CH₃NH₂	methyl amine	¹A^'	C_s
440	CH₃PH₂	Methyl phosphine	¹A^'	C_s
441	SiH₃NH₂	Silane, amino
442	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
443	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
444	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
445	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
446	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
447	N₂H₇⁺	ammonia ammonium dimer
448	LiO	lithium oxide	²Σ	C_∞v
449	LiO^-	lithium oxide anion	¹Σ	C_∞v
450	LiO^-	lithium oxide anion	³Σ	C_∞v
451	LiO⁺	lithium oxide cation	³Σ	C_∞v
452	LiO⁺	lithium oxide cation	¹Σ	C_∞v
453	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
454	NaO	sodium monoxide	²Σ	C_∞v
455	NaO^-	sodium oxide anion	¹Σ	C_∞v
456	NaO⁺	sodium oxide cation	³Σ	C_∞v
457	KO	Potassium monoxide	²Σ	C_∞v
458	KO⁺	Potassium monoxide cation	³Σ	C_∞v
459	LiSe	Lithium monoselenide
460	BeO	beryllium oxide	¹Σ	C_∞v
461	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
462	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
463	BeS	beryllium sulfide	¹Σ	C_∞v
464	MgO	magnesium oxide	¹Σ⁺	C_∞v
465	MgO^-	magnesium oxide anion	²Σ	C_∞v
466	MgO⁺	magnesium oxide cation	²Π	C_∞v
467	CaO	Calcium monoxide	¹Σ	C_∞v
468	MgS	magnesium sulfide	¹Σ	C_∞v
469	MgS^-	magnesium sulfide anion	²Σ	C_∞v
470	MgS⁺	magnesium sulfide cation	²Π	C_∞v
471	ZnO	zinc monoxide	¹Σ	C_∞v
472	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
473	ZnS	Zinc sulfide	³Π	C_∞v
474	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
475	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
476	BO^-	boron monoxide anion	¹Σ	C_∞v
477	AlO	Aluminum monoxide	²Σ	C_∞v
478	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
479	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
480	BS	boron sulfide	²Σ	C_∞v
481	BS^-	boron monosulfide anion	¹Σ	C_∞v
482	BS⁺	boron monosulfide cation	¹Σ	C_∞v
483	AlS	Aluminum sulfide	²Σ	C_∞v
484	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
485	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
486	GaO	Gallium monoxide	²Σ	C_∞v
487	GaS	Gallium monosulfide
488	BO⁺	boron monoxide cation	¹Σ	C_∞v
489	CO	Carbon monoxide	¹Σ	C_∞v
490	CO	Carbon monoxide	³Π	C_∞v
491	CO⁺	carbon monoxide cation	²Σ	C_∞v
492	CS	carbon monosulfide	¹Σ	C_∞v
493	CS^-	carbon monosulfide anion	²Π	C_∞v
494	CS⁺	carbon monosulfide cation	²Σ	C_∞v
495	SiO	Silicon monoxide	¹Σ	C_∞v
496	SiO^-	silicon monoxide anion	²Π	C_∞v
497	SiO⁺	silicon monoxide cation	²Σ	C_∞v
498	SiS	silicon monosulfide	¹Σ	C_∞v
499	SiS^-	silicon monosulfide anion	²Π	C_∞v
500	SiS⁺	silicon monosulfide cation	²Σ	C_∞v

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

D^-

Deuterium atom anion

²S

K_h

D⁺

Deuterium atom cation

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

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

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

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

KH⁺

Potassium hydrogen cation

²Σ

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

Zn^-

Zinc atom anion

²P

K_h

Zn⁺

Zinc atom cation

²S

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

ZnH

Zinc monohydride

²Σ

C_∞v

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹A₁

C_2v

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹A₁

C_2v

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B^-

Boron atom anion

¹D

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al^-

Aluminum atom anion

¹D

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

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

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 anion

²A₁

C_3v

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

C_2v

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

⁴S

K_h

C^-

Carbon atom anion

²D

K_h

100

C⁺

Carbon atom cation

²P

K_h

101

Silicon atom

³P

K_h

102

Silicon atom

¹S

K_h

103

Si^-

Silicon atom anion

⁴S

K_h

104

Si⁺

Silicon atom cation

²P

K_h

105

Germanium atom

³P

K_h

106

Ge^-

Germanium anion

⁴S

K_h

107

Ge⁺

Germanium cation

²P

K_h

108

Tin atom

109

Sn⁺

Tin cation

110

Methylidyne

²Π_1/2

C_∞v

111

Methylidyne

⁴Σ^-

C_∞v

112

CH^-

methylidyne anion

³Σ

C_∞v

113

CH⁺

Methylidyne cation

¹Σ

C_∞v

114

SiH

Silylidyne

²Π

C_∞v

115

SiH^-

silicon monohydride anion

³Σ

C_∞v

116

GeH

germylidene

²Π

C_∞v

117

CH₂

Methylene

³B₁

C_2v

118

CH₂

Methylene

³Σ_G

D_∞h

119

CH₂

Methylene

¹A₁

C_2v

120

CH₂⁺

methylene cation

²Π

D_∞h

121

SiH₂

silicon dihydride

¹A₁

C_2v

122

SiH₂

silicon dihydride

³B₁

C_2v

123

SiH₂^-

silicon dihydride anion

²B₁

C_2v

124

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

125

GeH₂

germylene

¹A₁

C_2v

126

GeH₂^-

germylene anion

²B₁

C_2v

127

CH₃

Methyl radical

²A₁

D_3h

128

CH₃^-

methyl anion

¹A₁

C_3v

129

SiH₃

Silyl radical

²A₁

C_3v

130

SiH₃^-

Silyl anion

¹A₁

C_3v

131

GeH₃

Germyl radical

²A₁

C_3v

132

GeH₃⁺

germyl cation

¹A₁^'

D_3h

133

CD₄

methane-d4

¹A₁

T_d

134

CH₂D₂

methane-d2

¹A₁

C_2v

135

CH₃D

methane-d

¹A₁

C_3v

136

CH₄

Methane

¹A₁

T_d

137

CH₄^-

Methane anion

²A₁

T_d

138

CH₄^-

Methane anion

²A₁

C_3v

139

CH₄⁺

Methane cation

²B₁

C_2v

140

CH₄⁺

Methane cation

²T₂

T_d

141

CH₄⁺

Methane cation

²B₂

D_2d

142

CHD₃

methane-d3

¹A₁

C_3v

143

SiH₄⁺

Silane cation

²B₁

C_2v

144

SiH₅⁺

Silane, protonated

145

Nitrogen atom

⁴S

K_h

146

Nitrogen atom

²D

K_h

147

N^-

Nitrogen atom anion

³S

K_h

148

N⁺

Nitrogen atom cation

³P

K_h

149

Phosphorus atom

⁴S

K_h

150

P^-

Phosphorus atom anion

³P

K_h

151

P⁺

Phosphorus atom cation

³P

K_h

152

Arsenic atomic

⁴S

K_h

153

As^-

Arsenic anion

³P

K_h

154

As⁺

Arsenic cation

³P

K_h

155

Antimony atom

156

Imidogen

³Σ^-

C_∞v

157

Imidogen

¹Σ⁺

C_∞v

158

NH^-

Imidogen anion

²Π

C_∞v

159

NH⁺

imidogen cation

²Π

C_∞v

160

phosphorus monohydride

³Σ^-

C_∞v

161

phosphorus monohydride

¹Δ

C_∞v

162

phosphorus monohydride

¹Σ⁺

C_∞v

163

PH^-

phosphorus monohydride anion

²Π

C_∞v

164

PH⁺

phosphorus monohydride cation

²Π

C_∞v

165

AsH

Arsenic monohydride

³Σ

C_∞v

166

AsH

Arsenic monohydride

¹Σ

C_∞v

167

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

168

ND₂

Amidogen-d2

²B₁

C_2v

169

NH₂

Amino radical

²B₁

C_2v

170

NH₂^-

amino anion

¹A₁

C_2v

171

PH₂

Phosphino radical

²B₁

C_2v

172

PH₂^-

Phosphino anion

¹A₁

C_2v

173

PH₂⁺

Phosphino cation

¹A₁

C_2v

174

AsH₂

Arsenic dihydride

²A₁

C_2v

175

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

176

ND₃

Ammonia-d3

¹A₁

C_3v

177

NH₃

Ammonia

¹A₁

C_3v

178

NH₃^-

Ammonia anion

²A₁

C_3v

179

NH₃⁺

ammonia cation

²A₂^"

D_3h

180

PH₃

Phosphine

¹A₁

C_3v

181

AsH₃

Arsine

¹A₁

C_3v

182

AsH₃⁺

Arsine cation

²A₁

C_3v

183

AsH₄⁺

Arsonium

184

NH₄

Ammonium radical

185

NH₄⁺

ammonium cation

¹A₁

T_d

186

PH₄⁺

phosphonium cation

187

Oxygen atom

³S

K_h

188

O^-

Oxygen atom anion

²P

K_h

189

O⁺

Oxygen atom cation

⁴S

K_h

190

Sulfur atom

³P

K_h

191

Sulfur atom

192

S^-

Sulfur atom anion

²P

K_h

193

S⁺

Sulfur atom cation

⁴S

K_h

194

Selenium atom

³P

K_h

195

Se^-

Selenium atom anion

²P

K_h

196

Se⁺

Selenium atom cation

⁴S

K_h

197

Tellurium atom

198

Te⁺

Tellurium atom cation

199

Hydroxyl-d

²Π

C_∞v

200

Hydroxyl radical

²Π

C_∞v

201

OH⁺

hydoxyl cation

³Σ

C_∞v

202

OH⁺

hydoxyl cation

³Π

C_∞v

203

OH⁺

hydoxyl cation

¹Σ

C_∞v

204

Mercapto-d

²Π

C_∞v

205

Mercapto radical

²Π

C_∞v

206

HS⁺

sulfur monohydride cation

¹Π

C_∞v

207

CrH

Chromium hydride

⁶Σ

C_∞v

208

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

209

HSe

Selenium monohydride

²Π

C_∞v

210

HSe^-

selenium monohydride anion

¹Σ

C_∞v

211

HSe⁺

selenium monohydride cation

³Σ

C_∞v

212

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

213

TeH

Telluryl radical

214

D₂O

Deuterium oxide

¹A₁

C_2v

215

H₂O

Water

¹A₁

C_2v

216

H₂O^-

water anion

²A₁

C_2v

217

H₂O⁺

water cation

²B₁

C_2v

218

HDO

Water-d1

¹A₁

C_2v

219

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

220

H₂S

Hydrogen sulfide

¹A₁

C_2v

221

H₂S^-

Hydrogen sulfide anion

²B₂

C_2v

222

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

223

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

224

H₂Se

Hydrogen selenide

¹A₁

C_2v

225

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

226

H₃O⁺

hydronium cation

¹A₁

C_3v

227

H₃S⁺

Sulfonium cation

¹A₁

C_3v

228

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

229

Fluorine atom

²P

K_h

230

F^-

Fluorine atom anion

¹S

K_h

231

F⁺

Fluorine atom cation

³S

K_h

232

F⁺

Fluorine atom cation

¹D

K_h

233

Chlorine atom

²P

K_h

234

Cl^-

Chlorine atom anion

¹S

K_h

235

Cl⁺

Chlorine atom cation

³P

K_h

236

Cl⁺

Chlorine atom cation

¹D

K_h

237

Bromine atom

²P

K_h

238

Br^-

Bromine atom anion

¹S

K_h

239

Br⁺

Bromine atom cation

³P

K_h

240

Iodine atom

²P

K_h

241

I^-

Iodine atom anion

¹S

K_h

242

I⁺

Iodine atom cation

³P

K_h

243

Hydrofluoric acid-d

¹Σ

C_∞v

244

Hydrogen fluoride

¹Σ

C_∞v

245

HF^-

hydrogen fluoride anion

²Σ

C_∞v

246

HF⁺

hydrogen fluoride cation

²Π

C_∞v

247

DCl

Hydrochloric acid-d

¹Σ

C_∞v

248

HCl

Hydrogen chloride

¹Σ

C_∞v

249

HCl^-

hydrogen chloride anion

²Σ

C_∞v

250

HCl⁺

hydrogen chloride cation

²Π

C_∞v

251

HBr

hydrogen bromide

¹Σ

C_∞v

252

HBr^-

hydrogen bromide anion

²Σ

C_∞v

253

HBr⁺

hydrogen bromide cation

²Π

C_∞v

254

Hydrogen iodide

¹Σ

C_∞v

255

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

256

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

257

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

258

Li₂

Lithium diatomic

¹Σ_g

D_∞v

259

Li₂

Lithium diatomic

³Σ_u

D_∞v

260

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

261

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

262

NaLi

lithium sodium

¹Σ

C_∞v

263

NaLi^-

lithium sodium anion

²Σ

C_∞v

264

NaLi⁺

lithium sodium cation

²Σ

C_∞v

265

LiK

Lithium Potassium

¹Σ

C_∞v

266

Na₂

Sodium diatomic

¹Σ_g

D_∞h

267

NaK

Sodium Potassium

¹Σ

C_∞v

268

K₂

Potassium diatomic

¹Σ_g

D_∞h

269

LiBe

Lithium Beryllium

²Σ

C_∞v

270

LiMg

Lithium magnesium

²Σ

C_∞v

271

NaBe

Sodium Beryllium

²Σ

C_∞v

272

NaMg

Sodium Magnesium

²Σ

C_∞v

273

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

274

Be₂

Beryllium diatomic

³Π_g

D_∞h

275

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

276

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

277

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

278

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

279

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

280

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

281

LiB

Lithium boride

³Π

C_∞v

282

LiAl

Lithium Aluminum

283

B₂

Boron diatomic

³Σ_g

D_∞h

284

B₂

Boron diatomic

¹Σ_g

D_∞h

285

B₂

Boron diatomic

⁵Σ_u

D_∞h

286

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

287

Al₂

Aluminum diatomic

³Σ_g

D_∞h

288

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

289

Al₂

Aluminum diatomic

⁵Σ_u

D_∞h

290

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

291

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

292

AlGa

Aluminum Gallium

³Σ

C_∞v

293

AlGa

Aluminum Gallium

¹Σ

C_∞v

294

LiBH₄

Lithium borohydride

¹A₁

C_3v

295

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

296

B₂H₆⁺

Diborane cation

297

Al₂H₆

dialane

¹A_G

D_2h

298

Ga₂H₆

digallane

¹A_G

D_2h

299

LiC

Lithium Carbide

⁴Σ

C_∞v

300

boron monocarbide

⁴Σ^-

C_∞v

301

boron monocarbide

²Π

C_∞v

302

BC^-

boron monocarbide anion

³Π_u

C_∞v

303

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

304

BC⁺

boron monocarbide cation

³Σ

C_∞v

305

BC⁺

boron monocarbide cation

¹Σ

C_∞v

306

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

307

C₂

Carbon diatomic

³Π_u

D_∞h

308

C₂

Carbon diatomic

¹Π_u

309

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

310

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

311

C₂⁺

carbon diatomic cation

²Π

D_∞h

312

SiC

silicon monocarbide

³Σ

C_∞v

313

SiC

silicon monocarbide

¹Σ

C_∞v

314

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

315

SiC⁺

silicon monocarbide cation

²Π

C_∞v

316

Si₂

Silicon diatomic

³Σ_g

D_∞h

317

Si₂

Silicon diatomic

¹Σ_g

D_∞h

318

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

319

Si₂⁺

silcon diatomic cation

²Π

D_∞h

320

GeC

Germanium monocarbide

¹Σ

C_∞v

321

GeC

Germanium monocarbide

322

Ge₂

Germanium diatomic

³Σ_g

D_∞h

323

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

324

C₂H

Ethynyl radical

²Σ

C_∞v

325

C₂H⁺

Ethynyl cation

³Π

C_∞v

326

C₂H⁺

Ethynyl cation

¹A^'

C_s

327

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

328

ZnCH₂

Zinc methylene

³B₁

C_2v

329

ZnCH₂

Zinc methylene

¹A₁

C_2v

330

ZnCH₂

Zinc methylene

¹A^'

C_s

331

C₂H₂

Acetylene

¹Σ_g

D_∞h

332

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

333

C₂H₂⁺

acetylene cation

334

CCH₂

vinylidene

¹A₁

C_2v

335

CCH₂

vinylidene

³B₂

C_2v

336

HCCH^-

acetylene anion

337

Si₂H₂

disilyne

338

Si₂H₂

disilyne

339

Si₂H₂

disilyne

340

Si₂H₂

disilyne

341

ZnCH₃

Zinc monomethyl

²A₁

C_3v

342

C₂H₃

vinyl

²A^'

C_s

343

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

344

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

345

C₂H₄

Ethylene

¹A_g

D_2h

346

C₂H₄^-

Ethylene anion

²B_2g

D_2h

347

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

348

CH₃CH

methylmethylene

³A^"

C_s

349

CH₂SiH₂

silaethylene

¹A₁

C_2v

350

Si₂H₄

Disilene

351

Si₂H₄

Disilene

352

Si₂H₄

Disilene

353

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

354

C₂H₅⁺

Ethyl cation

¹A^'

C_s

355

C₂H₆

Ethane

¹A₁^'

D_3h

356

C₂H₆⁺

ethane cation

²B_g

C_2h

357

C₂H₆⁺

ethane cation

²A_g

C_i

358

C₂H₆⁺

ethane cation

²A_1g

D_3d

359

CH₃SiH₃

methyl silane

¹A₁

C₃

360

Si₂H₆

disilane

¹E_u

D_3d

361

GeH₃CH₃

methyl germane

¹A₁

C_3v

362

C₂H₇⁺

Ethane, protonated

¹A

C₂

363

C₂H₇⁺

Ethane, protonated

¹A_1g

D_3d

364

LiN

Lithium Nitride

³Σ

C_∞v

365

LiN

Lithium Nitride

¹Σ

C_∞v

366

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

367

LiN⁺

Lithium Nitride cation

²Π

C_∞v

368

BeN

Beryllium mononitride

⁴Σ

C_∞v

369

BeN

Beryllium mononitride

²Π

C_∞v

370

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

371

MgN

Magnesium Nitride

372

BN^-

boron nitride anion

²Σ

C_∞v

373

AlN^-

aluminum mononitride anion

²Σ

C_∞v

374

AlN⁺

aluminum mononitride cation

²Π

C_∞v

375

AlP

Aluminum monophosphide

³Σ

C_∞v

376

AlP

Aluminum monophosphide

³Π

C_∞v

377

GaN

Gallium mononitride

³Π

C_∞v

378

GaN

Gallium mononitride

¹Σ

C_∞v

379

GaP

Gallium monophosphide

¹Σ

C_∞v

380

GaAs

Gallium arsenide

³Π

381

GaAs

Gallium arsenide

¹Σ

382

boron nitride

³Π

C_∞v

383

boron nitride

¹Σ

C_∞v

384

BN⁺

boron nitride cation

²Π

C_∞v

385

AlN

Aluminum nitride

³Π_i

C_∞v

386

AlN

Aluminum nitride

¹Σ

C_∞v

387

Cyano radical

²Σ

C_∞v

388

CN^-

cyanide anion

¹Σ

C_∞v

389

CN⁺

Cyano cation

¹Σ

C_∞v

390

Carbon monophosphide

²Σ

C_∞v

391

CP^-

carbon monophosphide anion

¹Σ

C_∞v

392

CP⁺

carbon monophosphide cation

³Σ

C_∞v

393

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

394

SiN

Silicon nitride

²Σ

C_∞v

395

SiN^-

silicon mononitride anion

¹Σ

C_∞v

396

SiN⁺

silicon mononitride cation

³Π

C_∞v

397

SiP

Silicon monophosphide

²Π

C_∞v

398

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

399

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

400

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

401

N₂

Nitrogen diatomic

402

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

403

Phosphorus mononitride

¹Σ

C_∞v

404

PN^-

phosphorus nitride anion

²Π

C_∞v

405

PN⁺

phosphorus nitride cation

²Π

C_∞v

406

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

407

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

408

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

409

AsN

Arsenic mononitride

¹Σ

C_∞v

410

AsP

Arsenic monophosphide

¹Σ

C_∞v

411

As₂

Arsenic diatomic

¹Σ_g

D_∞h

412

HNB

hydrogen nitrogen boron

²Σ

C_∞v

413

HNC

hydrogen isocyanide

¹Σ

C_∞v

414

HCN

Hydrogen cyanide

¹Σ

C_∞v

415

HCN^-

Hydrogen cyanide anion

²A^'

C_s

416

HCP

Phosphaethyne

¹Σ

C_∞v

417

HCP⁺

Phosphaethyne cation

418

NNH

Dinitrogen monohydride

²A^'

C_s

419

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

420

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

421

LiNH₂

lithium amide

422

CNH₂

Aminomethylidyne radical

²B₂

C_2v

423

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

424

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

425

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

426

HCNH

methyleneazane

²A^'

CS cis

427

HCNH

methyleneazane

²A^'

CS trans

428

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

429

H₂NN

Isodiazene

430

N₂H₂

(E)-diazene

¹A_g

C_2h

431

CH₂NH

Methanimine

¹A^'

C_s

432

CH₂NH⁺

Methanimine cation

433

CHNH₂⁺

Aminocarbene cation

434

CH₂PH

Phosphaethene

¹A^'

C_s

435

BH₂NH₂

Boranamine

436

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

437

N₂H₄

Hydrazine

¹A

C₂

438

P₂H₄

Diphosphine

¹A

C₂

439

CH₃NH₂

methyl amine

¹A^'

C_s

440

CH₃PH₂

Methyl phosphine

¹A^'

C_s

441

SiH₃NH₂

Silane, amino

442

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

443

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

444

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

445

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

446

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

447

N₂H₇⁺

ammonia ammonium dimer

448

LiO

lithium oxide

²Σ

C_∞v

449

LiO^-

lithium oxide anion

¹Σ

C_∞v

450

LiO^-

lithium oxide anion

³Σ

C_∞v

451

LiO⁺

lithium oxide cation

³Σ

C_∞v

452

LiO⁺

lithium oxide cation

¹Σ

C_∞v

453

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

454

NaO

sodium monoxide

²Σ

C_∞v

455

NaO^-

sodium oxide anion

¹Σ

C_∞v

456

NaO⁺

sodium oxide cation

³Σ

C_∞v

457

Potassium monoxide

²Σ

C_∞v

458

KO⁺

Potassium monoxide cation

³Σ

C_∞v

459

LiSe

Lithium monoselenide

460

BeO

beryllium oxide

¹Σ

C_∞v

461

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

462

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

463

BeS

beryllium sulfide

¹Σ

C_∞v

464

MgO

magnesium oxide

¹Σ⁺

C_∞v

465

MgO^-

magnesium oxide anion

²Σ

C_∞v

466

MgO⁺

magnesium oxide cation

²Π

C_∞v

467

CaO

Calcium monoxide

¹Σ

C_∞v

468

MgS

magnesium sulfide

¹Σ

C_∞v

469

MgS^-

magnesium sulfide anion

²Σ

C_∞v

470

MgS⁺

magnesium sulfide cation

²Π

C_∞v

471

ZnO

zinc monoxide

¹Σ

C_∞v

472

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

473

ZnS

Zinc sulfide

³Π

C_∞v

474

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

475

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

476

BO^-

boron monoxide anion

¹Σ

C_∞v

477

AlO

Aluminum monoxide

²Σ

C_∞v

478

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

479

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

480

boron sulfide

²Σ

C_∞v

481

BS^-

boron monosulfide anion

¹Σ

C_∞v

482

BS⁺

boron monosulfide cation

¹Σ

C_∞v

483

AlS

Aluminum sulfide

²Σ

C_∞v

484

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

485

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

486

GaO

Gallium monoxide

²Σ

C_∞v

487

GaS

Gallium monosulfide

488

BO⁺

boron monoxide cation

¹Σ

C_∞v

489

Carbon monoxide

¹Σ

C_∞v

490

Carbon monoxide

³Π

C_∞v

491

CO⁺

carbon monoxide cation

²Σ

C_∞v

492

carbon monosulfide

¹Σ

C_∞v

493

CS^-

carbon monosulfide anion

²Π

C_∞v

494

CS⁺

carbon monosulfide cation

²Σ

C_∞v

495

SiO

Silicon monoxide

¹Σ

C_∞v

496

SiO^-

silicon monoxide anion

²Π

C_∞v

497

SiO⁺

silicon monoxide cation

²Σ

C_∞v

498

SiS

silicon monosulfide

¹Σ

C_∞v

499

SiS^-

silicon monosulfide anion

²Π

C_∞v

500

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

501

CSe

Carbon monoselenide

¹Σ

C_∞v

502

CSe^-

Carbon monoselenide anion

²Π

C_∞v

503

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

504

GeO

Germanium monoxide

¹Σ

C_∞v

505

GeSe

Germanium monoselenide

506

NO^-

nitric oxide anion

³Σ

C_∞v

507

NO^-

nitric oxide anion

¹Δ

C_∞v

508

NO⁺

nitric oxide cation

¹Σ

C_∞v

509

NS^-

nitrogen sulfide anion

³Σ

C_∞v

510

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

511

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

512

Phosphorus monoxide

²Π

C_∞v

513

PO^-

phosphorus monoxide anion

³Σ

C_∞v

514

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

515

phosphorus sulfide

²Σ

C_∞v

516

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

517

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

518

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

519

AsO

Arsenic monoxide

²Π

C_∞v

520

O₂

Oxygen diatomic

³Σ_g

D_∞h

521

O₂

Oxygen diatomic

¹Δ_g

D_∞h

522

O₂

Oxygen diatomic

¹Σ_u^-

D_∞h

523

O₂^-

oxygen diatomic anion

²Π

D_∞h

524

O₂^--

dioxygen dianion

525

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

526

Sulfur monoxide

³Σ

C_∞v

527

Sulfur monoxide

¹Σ

C_∞v

528

SO^-

sulfur monoxide anion

²Π

C_∞v

529

SO⁺

sulfur monoxide cation

²Π

C_∞v

530

S₂

Sulfur diatomic

³Σ_g

D_∞h

531

S₂

Sulfur diatomic

¹Σ

D_∞h

532

S₂^-

sulfur diatomic anion

²Π

D_∞h

533

S₂⁺

sulfur diatomic cation

²Π

D_∞h

534

SeO

Selenium monoxide

³Σ

C_∞v

535

SeO

Selenium monoxide

¹?

C_∞v

536

SeO^-

selenium monoxide anion

²Π

C_∞v

537

SeO⁺

selenium monoxide cation

²Π

C_∞v

538

SeS

Selenium monosulfide

³Σ

C_∞v

539

SeS^-

selenium monosulfide anion

²Π

C_∞v

540

SeS⁺

selenium monosulfide cation

²Π

C_∞v

541

TeO

Tellurium monoxide

542

Se₂

Selenium diatomic

³Σ_g

D_∞h

543

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

544

Se₂^-

selenium diatomic anion

²Π

D_∞h

545

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

546

LiOH

lithium hydroxide

¹Σ

C_∞v

547

NaOH

sodium hydroxide

¹Σ

C_∞v

548

KOH

Potassium hydroxide

¹Σ

C_∞v

549

BeOH

beryllium monohydroxide

²A^'

C_s

550

BeOH

beryllium monohydroxide

²Σ

C_∞v

551

MgOH

magnesium hydroxide

²A^'

C_s

552

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

553

HBO

Boron hydride oxide

¹Σ

C_∞v

554

HBS

hydrogen boron sulfide

¹Σ

C_∞v

555

HCO

Formyl radical

²A^'

C_s

556

HCO^-

formyl anion

¹A^'

C_s

557

HCO⁺

Formyl cation

¹Σ

C_∞v

558

HCS

Thioformyl radical

²A^'

C_s

559

HCS

Thioformyl radical

²Π

C_∞v

560

HCS^-

Thioformyl anion

¹A^'

C_s

561

HCS^-

Thioformyl anion

³A^"

C_s

562

HCS⁺

Thioformyl cation

¹Σ

C_∞v

563

HNO

Nitrosyl hydride

¹A^'

C_s

564

HNO^-

Nitrosyl hydride anion

²A^"

C_s

565

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

566

HNS

Sulfur imide

¹A^'

C_s

567

HNS^-

Sulfur imide anion

²A

C_s

568

HO₂

Hydroperoxy radical

²Π

C_∞v

569

HO₂^-

Hydroperoxy anion

¹A^'

C_s

570

HO₂⁺

Hydroperoxy cation

³Σ

C_∞v

571

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

572

HSO⁺

Sulfur Monoxide, S-protonated

573

SOH

Sulfur Hydroxide

574

SOH⁺

Sulfur Monoxide, protonated

575

HS₂

Thiosulfeno radical

²A^"

C_s

576

H₂CO

Formaldehyde

¹A₁

C_2v

577

H₂CO^-

formaldehyde anion

²A^'

C_s

578

H₂CO^-

formaldehyde anion

579

H₂CO⁺

formaldehyde cation

²B₂

C_2v

580

HOCH

hydroxycarbene

¹A^'

CS trans

581

HOCH

hydroxycarbene

¹A^'

CS cis

582

H₂CS

Thioformaldehyde

¹A₁

C_2v

583

H₂CSe

Selenoformaldehyde

584

H₂NO

nitroxide

²B₁

C_2v

585

H₂OO

water oxide

586

H₂Se₂

hydrogen diselenide

587

CH₂OH

Hydroxymethyl radical

²A

C₁

588

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

589

CH₃O

Methoxy radical

²A^'

C₁

590

CH₃O^-

methoxy anion

¹A₁

C_3v

591

CH₃S

thiomethoxy

²A^'

C_3v

592

NH₂OH

hydroxylamine

¹A^'

C_s

593

NH₃O

Ammonia Oxide

¹A₁

C_3v

594

H₂POH

Phosphinous acid

¹A₁^'

CS trans

595

H₂POH

Phosphinous acid

¹A₁^'

CS cis

596

H₃PO

Phosphine oxide

¹A₁

C_3v

597

NH₂SH

Thiohydroxylamine

598

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

599

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

600

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

601

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

602

CH₃OH⁺

Methyl alcohol cation

²A

C₁

603

CH₃SH⁺

Methanethiol cation

²A^"

C_s

604

SiH₃OH

silanol

605

CH₃SeH

Methane selenol

¹A^'

C_s

606

NH₂OH₂⁺

protonated hydroxylamine

607

NH₃OH⁺

N-protonated hydroxylamine

608

H₂OH₂O

water dimer

¹A^'

C_s

609

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

610

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

611

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

612

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

613

LiF

lithium fluoride

¹Σ

C_∞v

614

LiCl

lithium chloride

¹Σ

C_∞v

615

LiCl^-

lithium chloride anion

²Σ

C_∞v

616

LiCl⁺

lithium chloride cation

²Π

C_∞v

617

NaF

sodium fluoride

¹Σ

C_∞v

618

NaF^-

sodium fluoride anion

²Σ

C_∞v

619

NaF⁺

sodium fluoride cation

²Σ

C_∞v

620

Potassium Fluoride

¹Σ

C_∞v

621

NaCl

Sodium Chloride

¹Σ

C_∞v

622

NaCl^-

sodium chloride anion

²Σ

C_∞v

623

NaCl⁺

sodium chloride cation

²Π

C_∞v

624

KCl

Potassium Chloride

¹Σ

C_∞v

625

LiBr

Lithium Bromide

¹Σ

C_∞v

626

LiBr^-

lithium bromide anion

²Σ

C_∞v

627

LiBr⁺

lithium bromide cation

²Π

C_∞v

628

NaBr

Sodium Bromide

¹Σ

C_∞v

629

NaBr^-

sodium bromide anion

²Σ

C_∞v

630

NaBr⁺

sodium bromide cation

²Π

C_∞v

631

KBr

Potassium Bromide

¹Σ

C_∞v

632

LiI

Lithium Iodide

633

NaI

Sodium Iodide

634

LiF^-

lithium fluoride anion

²Σ

C_∞v

635

LiF⁺

lithium fluoride cation

²Π

C_∞v

636

BeF

Beryllium monofluoride

²Σ

C_∞v

637

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

638

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

639

BeCl

beryllium monochloride

²Σ

C_∞v

640

MgF

Magnesium monofluoride

²Σ

C_∞v

641

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

642

CaF

Calcium monofluoride

²Σ

C_∞v

643

MgCl

magnesium monochloride

²Σ

C_∞v

644

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

645

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

646

CaCl

calcium monochloride

²Σ

C_∞v

647

ZnF^-

Zinc monofluoride anion

¹Σ

C_∞v

648

ZnCl

Zinc monochloride

²Σ

C_∞v

649

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

650

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

651

Boron monofluoride

¹Σ

C_∞v

652

BF^-

Boron monofluoride anion

²Π

C_∞v

653

BF⁺

Boron monofluoride cation

²Σ

C_∞v

654

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

655

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

656

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

657

BCl

boron monochloride

¹Σ

C_∞v

658

BCl^-

boron monochloride anion

²Π

C_∞v

659

BCl⁺

boron monochloride cation

²Σ

C_∞v

660

AlCl

Aluminum monochloride

¹Σ

C_∞v

661

AlCl^-

aluminum monochloride anion

²Π

C_∞v

662

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

663

BBr

Boron monobromide

¹Σ

C_∞v

664

GaF

Gallium monofluoride

¹Σ

C_∞v

665

GaCl

Gallium monochloride

¹Σ_G

C_∞v

666

GaBr

Gallium monobromide

667

Fluoromethylidyne

²Π

C_∞v

668

CF^-

carbon monofluoride anion

³Σ

C_∞v

669

CF^-

carbon monofluoride anion

¹Σ

C_∞v

670

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

671

CCl

carbon monochloride

²Π

C_∞v

672

CCl^-

carbon monochloride anion

³Σ

C_∞v

673

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

674

SiF

silicon monofluoride

²Π

C_∞v

675

SiF^-

silicon monofluoride anion

³Σ

C_∞v

676

SiF^-

silicon monofluoride anion

¹Σ

C_∞v

677

SiCl

Clorosilylidyne

²Π

C_∞v

678

SiCl^-

silicon monochloride anion

³Σ

C_∞v

679

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

680

CBr

Carbon monobromide

²Π

C_∞v

681

GeF

Germanium monofluoride

²Π

C_∞v

682

GeCl

Germanium monochloride

²Π

C_∞v

683

GeCl⁺

Germanium monochloride cation

684

nitrogen fluoride

³Σ

C_∞v

685

nitrogen fluoride

¹Σ

C_∞v

686

NF^-

nitrogen monofluorine anion

²Π

C_∞v

687

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

688

NCl

nitrogen monochloride

³Σ

C_∞v

689

NCl

nitrogen monochloride

¹Σ

C_∞v

690

NCl^-

nitrogen monochloride anion

²Π

C_∞v

691

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

692

phosphorus monofluoride

³Σ

C_∞v

693

phosphorus monofluoride

¹Δ

C_∞v

694

phosphorus monofluoride

¹Σ

C_∞v

695

PF^-

phosphorus monofluoride anion

²Π

C_∞v

696

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

697

PCl

phosphorus chloride

³Σ

C_∞v

698

PCl

phosphorus chloride

¹Σ

C_∞v

699

PCl^-

phosphorus monochloride anion

²Π

C_∞v

700

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

701

AsF

Arsenic monofluoride

³Σ

C_∞v

702

AsF

Arsenic monofluoride

¹Δ

C_∞v

703

AsF

Arsenic monofluoride

¹Σ

C_∞v

704

NBr

nitrogen monobromide

³Σ^-

C_∞v

705

Oxygen monofluoride

²Π

C_∞v

706

FO^-

flourine oxide anion

¹Σ

C_∞v

707

FO⁺

fluorine monoxide cation

³Σ

C_∞v

708

ClO

Monochlorine monoxide

²Π

C_∞v

709

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

710

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

711

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

712

Monosulfur monofluoride

²Π

C_∞v

713

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

714

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

715

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

716

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

717

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

718

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

719

BrO

Bromine monoxide

²Π

C_∞v

720

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

721

BrO⁺

Bromine monoxide cation

722

SBr

Sulfur monobromide radical

723

SBr⁺

Sulfur monobromide cation

724

Iodine monoxide

725

SeBr

Selenium monobromide

726

BrCl

Bromine monochloride

¹Σ

C_∞v

727

F₂

Fluorine diatomic

¹Σ_g

D_∞h

728

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

729

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

730

ClF^-

clorine monofluoride anion

²Σ

C_∞v

731

ClF⁺

clorine monofluoride cation

²Π

C_∞v

732

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

733

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

734

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

735

BrF

Bromine monofluoride

¹Σ

C_∞v

736

BrF^-

bromine fluoride anion

²Σ

C_∞v

737

BrF⁺

bromine fluoride cation

²Π

C_∞v

738

BrCl^-

bromine chloride anion

²Σ

C_∞v

739

BrCl⁺

bromine chloride cation

²Π

C_∞v

740

Iodine monofluoride

¹Σ

C_∞v

741

Br₂

Bromine diatomic

¹Σ_g

D_∞h

742

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

743

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

744

ICl

Iodine monochloride

¹Σ

C_∞v

745

IBr

Iodine monobromide

¹Σ

C_∞v

746

I₂

Iodine diatomic

¹Σ_g

D_∞h

747

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

748

HCF

Fluoromethylene

¹A^'

C_s

749

HCF

Fluoromethylene

³A^"

C_s

750

HCCl

Chloromethylene

¹A^'

C_s

751

HCCl

Chloromethylene

³A^"

C_s

752

HCCl

Chloromethylene

³Σ

C_∞v

753

HSiF

fluorosilylene

754

HSiCl

Chlorosilylene

755

HSiBr

monobromosilylene

756

CHBr

bromomethylene

¹A^'

C_s

757

CHBr

bromomethylene

³A^"

C_s

758

HOF

Hypofluorous acid

¹A^'

C_s

759

DOCl

Hypochlorous acid-d

¹A^'

C_s

760

HOCl

hypochlorous acid

¹A^'

C_s

761

HOBr

Hypobromous acid

¹A^'

C_s

762

HOBr⁺

Hypobromous acid cation

²A^"

C_s

763

FHF

Hydrogen difluoride

²Π

D_∞h

764

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

765

ClFH⁺

Chlorine fluoride, F-protonated

766

FClH⁺

Chlorine fluoride, Cl-protonated

767

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

768

CH₂Br

bromomethyl radical

²A^'

C_s

769

CH₂Br

bromomethyl radical

770

CH₂F⁺

fluoromethyl cation

771

CH₂Cl⁺

chloromethyl cation

772

CH₂Cl

chloromethyl radical

²A^'

C_s

773

CH₂Cl

chloromethyl radical

²B₁

C_2v

774

NH₂F

monofluoroamine

¹A^'

C_s

775

NH₂Cl

chloramine

¹A^'

C_s

776

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

777

CH₃F⁺

methyl fluoride cation

778

CD₃F

methylfluoride-d3

¹A₁

C_3v

779

CH₃F

Methyl fluoride

¹A₁

C_3v

780

CD₃Cl

methyl chloride d3

¹A₁

C_3v

781

CH₃Cl

Methyl chloride

¹A₁

C_3v

782

SiH₃F

monofluorosilane

¹A₁

C_3v

783

SiH₃Cl

chlorosilane

¹A₁

C₁

784

CH₃Br

methyl bromide

¹A₁

C_3v

785

GeH₃F

monofluorogermane

786

GeH₃Cl

monochlorogermane

787

CH₃I

methyl iodide

¹A₁

C_3v

788

NH₃Cl⁺

protonated monochloroammonia

789

CH₃ClH⁺

methyl chloride, protonated

790

NH₄Cl

Ammonium chloride

791

Ar₂

Argon diatomic

¹S_g

D_∞h

792

C₃

carbon trimer

¹Σ_g

D_∞h

793

C₃

carbon trimer

¹A₁

C_2v

794

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

795

C₃⁺

carbon trimer cation

²B₂

C_2v

796

SiC₂

Silicon dicarbide

797

C₃H₃

cyclopropenyl radical

²A^'

C_s

798

C₃H₃

Propargyl radical

²B₁

C_s

799

C₃H₃^-

Propargyl anion

¹A^'

C_s

800

C₃H₃^-

Propargyl anion

¹A₁

C_2v

801

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

802

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

803

CH₂CCH₂

allene

¹A₁

D_2d

804

CH₃CCH

propyne

¹A^'

C_3v

805

C₃H₅

Allyl radical

²A₂

C_2v

806

C₃H₅

Allyl radical

²A^"

C_s

807

C₃H₅⁺

Allyl cation

¹A₁

C_2v

808

CH₃CHCH

1-propenyl radical

²A^'

C_s

809

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

810

Zn(CH₃)₂

dimethyl zinc

¹A_1G

D_3d

811

Zn(CH₃)₂

dimethyl zinc

¹A₁

C_2v

812

C₃H₆

Cyclopropane

¹A₁^'

D_3h

813

CH₂CHCH₃

Propene

¹A^'

C_s

814

C₃H₇

n-Propyl radical

²A^"

C₁

815

C₃H₇⁺

cyclopropane, protonated

816

CH₃CHCH₃

Isopropyl radical

²A

C₂

817

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

818

LiCN

lithium cyanide

¹A^'

C_s

819

KCN

Potassium cyanide

¹A^'

C_s

820

AlCN

Aluminum monocyanide

821

AlNC

Aluminum isocyanide

822

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

823

CNN

Diazocarbene

824

NCN

Cyanoimidogen

³Σ_g

D_∞h

825

NCN

Cyanoimidogen

¹Σ_g

D_∞h

826

N₃

azide radical

²Π_g

D_∞h

827

N₃^-

azide anion

¹Σ_G

D_∞h

828

HCCN

cyanomethylene

³Σ

C_∞v

829

HN₃

hydrogen azide

¹A^'

C_s

830

HN₃⁺

Hydrazoic acid cation

831

HNCNH

diiminomethane

¹A

C₂

832

CH₂N₂

diazirine

¹A₁

C_2v

833

CH₂NN

diazomethane

¹A₁

C_2v

834

NH₂CN

cyanamide

¹A^'

C_s

835

NH₂CN

cyanamide

¹A₁

C_2v

836

HNNNH⁺

1,2-Triazadienium

837

NH₂NN⁺

hydrazoic acid, protonated

838

CH₃CN

Acetonitrile

¹A₁

C_3v

839

CH₃CN^-

acetonitrile anion

²E

C_3v

840

CH₃CN^-

acetonitrile anion

²A^'

C_s

841

CH₃CN⁺

Acetonitrile cation

²E

C_3v

842

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

843

CH₃NC

methyl isocyanide

¹A₁

C_3v

844

H₂CNCH

methyleneaminomethylene

845

HCNCH₂⁺

2H-Azirine cation

846

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

847

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

848

NH₂CNH⁺

cyanamide, cn protonated

849

NH₃CN⁺

cyanamide, amine protonated

850

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

851

NHCHNH₂

aminomethanimine

¹A

C₁

852

C₂H₅N

Aziridine

¹A^'

C₁

853

CH₂CHNH₂

aminoethene

¹A

C₁

854

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

855

CH₃CHNH

ethanimine

¹A^'

CS NH up

856

CH₃CHNH

ethanimine

¹A^'

CS NH down

857

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

858

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

859

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

860

NH₂CH₂NH₂

diaminomethane

¹A

C₂

861

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

862

CH₃CH₂NH₂

Ethylamine

863

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

864

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

865

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

866

Li₂O

dilithium oxide

¹Σ_g

D_∞h

867

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

868

Na₂S

Sodium sulfide

869

Na₂S

Sodium sulfide

870

LiO₂

Lithium dioxide

871

NaO₂

Sodium superoxide

872

CCO

Dicarbon monoxide

³Σ

C_∞v

873

CCO

Dicarbon monoxide

¹Π

C_∞v

874

CNO^-

fulminate

¹Σ

C_∞v

875

NCO

isocyanato radical

²Π

C_∞v

876

NCO^-

cyanate

¹Σ

C_∞v

877

SCN

thiocyanato radical

²Π

C_∞v

878

SCN^-

thiocyanide anion

¹Σ

C_∞v

879

BO₂

Boron dioxide

²A^'

D_∞h

880

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

881

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

882

BO₂⁺

Boron dioxide cation

¹Π_g

D_∞h

883

N₂O

Nitrous oxide

¹Σ

C_∞v

884

N₂O^-

Nitrous oxide anion

²A^'

C_s

885

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

886

NNS

Nitrogen sulfide

¹Σ

C_∞v

887

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

888

CO₂

Carbon dioxide

¹Σ_g

D_∞h

889

CO₂^-

Carbon dioxide anion

²A₁

C_2v

890

CO₂^-

Carbon dioxide anion

²Π_u

D_∞h

891

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

892

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

893

OCS

Carbonyl sulfide

¹Σ

C_∞v

894

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

895

SiO₂

silicon dioxide

¹Σ_g

D_∞h

896

CS₂

Carbon disulfide

¹Σ_g

D_∞h

897

CS₂^-

Carbon disulfide anion

²A₁

C_2v

898

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

899

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

900

OCSe

Carbonyl selenide

¹Σ

C_∞v

901

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

902

SCTe

Carbon sulfide Telluride

903

NO₂

Nitrogen dioxide

²A₁

C_2v

904

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

905

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

906

PO₂

Phosphorus dioxide

²A₁

C_2v

907

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

908

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

909

AsO₂

Aresenic dioxide

²A₁

C_2v

910

O₃^-

Ozone anion

²B₁

C_2v

911

O₃^-

Ozone anion

C_s

912

O₃⁺

Ozone cation

²A₁

C_2v

913

SO₂

Sulfur dioxide

¹A₁

C_2v

914

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

915

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

916

SSO

Disulfur monoxide

¹A^'

C_s

917

S₃

Sulfur trimer

¹A₁

C_2v

918

S₃^-

Sulfur trimer anion

²B₁

C_2v

919

SeO₂

Selenium dioxide

¹A₁

C_2v

920

TeO₂

Tellurium Dioxide

921

HCCO

ketenyl radical

²Π

C_∞v

922

HCCO

ketenyl radical

²A^"

C_s

923

HCNO

fulminic acid

¹Σ

C_∞v

924

HCNO

fulminic acid

¹A^'

C_s

925

HNCO

Isocyanic acid

¹A^'

C_s

926

HOCN

cyanic acid

¹A^'

C_s

927

HCO₂^-

formate anion

¹A₁

C_2v

928

HCOO

formate neutral radical

²A^'

C_s

929

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

930

HNO₂

Nitrous acid

¹A^'

C_s

931

HNO₂⁺

nitrous acid cation

²A^'

C_s

932

O₃H⁺

protonated ozone

¹A^'

C_s

933

O₃H⁺

protonated ozone

934

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

935

C₂H₂O

Oxirene

¹A₁

C_2v

936

CH₂CO

Ketene

¹A₁

C_2v

937

CH₂CO⁺

Ketene cation

²B₁

C_2v

938

HCCOH

ethynol

¹A^'

C_s

939

CH₂CS

Thioketene

940

Be(OH)₂

Beryllium hydroxide

941

Be(OH)₂

Beryllium hydroxide

942

Be(OH)₂

Beryllium hydroxide

943

Mg(OH)₂

Magnesium dihydroxide

¹A_g

C_2h

944

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

945

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

946

CH₂O₂

Dioxirane

¹A₁

C_2v

947

HCOOH

Formic acid

¹A^'

C_s

948

HCOOH

Formic acid

949

H₂O₃

Hydrogen trioxide

¹A

C₂

950

HSSSH

trisulfane

¹A

C₂

951

NaOCH₃

Sodium methoxide

¹A₁

C_3v

952

BH₃CO

Borane carbonyl

¹A₁

C_3v

953

CH₂CHO

Vinyloxy radical

²A^"

C_s

954

CH₃CO

Acetyl radical

²A^'

C_s

955

CH₃CO^-

Acetyl anion

¹A^'

C_s

956

CH₃CO⁺

acetyl cation

¹A₁

C_3v

957

CHONH₂

formamide

¹A^'

Planar

958

CHONH₂

formamide

¹A

Non-Planar

959

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

960

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

961

CHSNH₂

thioformamide

962

CH₂OOH

CH2OOH radical

²A

C₁

963

CH₃OO

methylperoxy radical

²A^"

C_s

964

CH₃OO^-

methylperoxy anion

¹A^'

C_s

965

CH₃OO^-

methylperoxy anion

¹A^'

C_s

966

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

967

CH₃OO⁺

methylperoxy cation

¹A^'

CS eclipsed

968

C₂H₄O

Ethylene oxide

¹A₁

C_2v

969

CH₂CHOH

ethenol

¹A^'

C_s

970

CH₃CHO

Acetaldehyde

¹A^'

C_s

971

C₂H₄S

Thiirane

¹A₁

C_2v

972

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

973

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

974

NH₂CHOH⁺

Formamide, O-protonated

975

CH₂(OH)₂

methanediol

¹A

C₂

976

CH₃OOH

Methyl peroxide

¹A

C₁

977

CH₃SSH

Hydrogen methyl disulfide

978

HSCH₂SH

Methanedithiol

979

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

980

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

981

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

982

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

983

CH₃CH₂O

Ethoxy radical

²A^'

C_s

984

CH₃OCH₂

methoxymethyl radical

²A

C₁

985

CH₃CH₂OH

Ethanol

¹A^'

C_s

986

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

987

CH₃CH₂SH

ethanethiol

¹A^'

C_s

988

CH₃CH₂SH

ethanethiol

¹A

C₁

989

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

990

CH₃SCH₃⁺

dimethyl sulfide cation

991

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

992

H₂OCH₃OH

water methanol dimer

¹A

C₁

993

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

994

ZnF₂

Zinc difluoride

¹A₁

C_2v

995

FCN

Cyanogen fluoride

¹Σ

C_∞v

996

ClCN

chlorocyanogen

¹Σ

C_∞v

997

BrCN

Cyanogen bromide

¹Σ

C_∞v

998

ICN

Cyanogen iodide

¹Σ

C_∞v

999

FBO

Boron monofluoride monoxide

1000

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1001

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1002

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1003

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1004

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1005

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1006

ZnCl₂

Zinc dichloride

¹A₁

C_2v

1007

BeBr₂

Beryllium bromide

1008

CaBr₂

Calcium dibromide

1009

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1010

FCO

Carbonyl fluoride

²A^'

C_s

1011

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1012

ClCO

carbonyl monochloride

²A^'

C_s

1013

ClCO

carbonyl monochloride

²Σ

C_∞v

1014

FNO

Nitrosyl fluoride

¹A^'

C_s

1015

ClNO

Nitrosyl chloride

¹A^'

C_s

1016

BrNO

Nitrosyl bromide

¹A^'

C_s

1017

CF₂

Difluoromethylene

¹A₁

D_∞h

1018

CF₂

Difluoromethylene

³B₁

C_2v

1019

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1020

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1021

SiF₂

Silicon difluoride

¹A₁

C_2v

1022

SiF₂

Silicon difluoride

³B₁

C_2v

1023

CCl₂

dichloromethylene

¹A₁

C_2v

1024

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1025

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1026

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1027

GeF₂

Germanium difluoride

¹A₁

C_2v

1028

GeCl₂

Germanium dichloride

¹A₁

C_2v

1029

FOO

Dioxygen monofluoride radical

²A^"

C_s

1030

FOO⁺

Fluorine dioxide cation

1031

ClOO

chloroperoxy radical

²A^"

C_s

1032

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1033

OClO

Chlorine dioxide

²B₁

D_∞h

1034

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1035

ClS₂

Sulfur chloride

²A^"

C_s

1036

BrOO

Bromine dioxide

1037

OBrO

Bromine dioxide radical

²B₁

C_2v

1038

NF₂

Difluoroamino radical

²B₁

C_2v

1039

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1040

PF₂

Phosphorus difluoride

1041

PF₂⁺

Phosphorus difluoride cation

1042

F₂O

Difluorine monoxide

¹A₁

C_2v

1043

SF₂

sulfur difluoride

¹A₁

C_2v

1044

SF₂^-

sulfur difluoride anion

²A^'

C_s

1045

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1046

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1047

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1048

SCl₂

Sulfur dichloride

¹A₁

C_2v

1049

SeF₂

Selenium difluoride

1050

BrOCl

Bromine hypochlorite

¹A^'

C_s

1051

SeCl₂

Selenium Dichloride

1052

SBr₂

Sulfur dibromide

1053

SeBr₂

Selenium dibromide

1054

BrOBr

Bromine oxide

¹A₁

C_2v

1055

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1056

F₃^-

trifluoride anion

¹Σ

C_∞v

1057

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1058

Br₃^-

tribromide anion

1059

HCCF

Fluoroacetylene

¹Σ

C_∞v

1060

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1061

HCCCl

Chloroacetylene

¹Σ

C_∞v

1062

HFCO

formyl fluoride

¹A^'

C_s

1063

COHCl

Formyl chloride

¹A^'

C_s

1064

COHBr

Formyl bromide

¹A^'

C_s

1065

BHF₂

Difluoroborane

¹A₁

C_2v

1066

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1067

CHF₂

difluoromethyl radical

²A

C_s

1068

CHF₂⁺

difluoromethyl cation

1069

CHFCl

Chlorofluoromethyl radical

1070

CHFCl⁺

Chlorofluoromethyl cation

1071

CHCl₂⁺

dichloromethyl cation

1072

CHBr₂

dibromomethyl radical

1073

HOClO

Chlorous acid

¹A

C₁

1074

HOClO

Chlorous acid

¹A^'

C_s

1075

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1076

CH₂FCl

fluorochloromethane

¹A^'

C_s

1077

SiH₂F₂

difluorosilane

1078

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1079

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1080

CH₂FI

fluoroiodomethane

1081

CH₂Br₂

dibromomethane

¹A₁

C_2v

1082

CH₂ClI

chloroiodomethane

1083

CH₂I₂

Diiodomethane

1084

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1085

CH₃MgBr

Methyl Magnesium Bromide

1086

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1087

CH₂CHF⁺

fluoroethene cation

²A^"

C_s

1088

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1089

C₂H₃Br

vinyl bromide

¹A^'

C_s

1090

C₂H₃I

Vinyl iodide

1091

CH₂FOH

fluoromethanol

1092

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1093

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1094

C₂H₅F

fluoroethane

¹A^'

C_s

1095

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1096

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1097

C₂H₅I

Ethyl iodide

1098

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1099

C₄

Carbon tetramer

³Σ_g

D_∞h

1100

C₄

Carbon tetramer

1101

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1102

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1103

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1104

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1105

C₄H₄

cyclobutadiene

¹A_g

D_2h

1106

C₄H₄

cyclobutadiene

¹A_1g

D_4h

1107

C₄H₄

Tetrahedrane

1108

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1109

C₄H₆

1-Methylcyclopropene

¹A

C₁

1110

C₄H₆

Cyclobutene

¹A₁

C_2v

1111

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1112

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1113

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1114

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1115

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1116

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1117

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1118

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1119

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1120

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1121

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1122

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1123

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1124

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1125

SiH(CH₃)₃

trimethylsilane

¹A₁

C_3v

1126

Li₃N

trilithium nitride

¹A^'

D_3h

1127

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1128

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1129

P₄

Phosphorus tetramer

¹A₁

T_d

1130

As₄

Arsenic tetramer

¹A₁

T_d

1131

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1132

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1133

H₂CNCN

cyanamide, methylene

1134

HNCCNH

Ethenediimine

1135

C₃H₃N

acrylonitrile

¹A^'

C_s

1136

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1137

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1138

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1139

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1140

CH₅N₃

Guanidine

¹A

C₁

1141

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1142

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A

C₂

1143

H₂NCHCHNH₂

diaminoethylene

1144

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1145

CH₆N₃⁺

guanidinium

¹A₁

D₃

1146

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1147

C₄H₈

cyclobutane

¹A₁

D_2d

1148

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1149

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1150

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1151

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1152

N(SiH₃)₃

trisilylamine

1153

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1154

(CH₃)₃NH⁺

protonated trimethyl amine

1155

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1156

Na₂O₂

disodium dioxide

1157

K₂O₂

dipotassium dioxide

1158

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1159

ONNO

NO dimer

¹A_g

trans C2H

1160

ONNO

NO dimer

¹A₁

cis C2V

1161

CO₃

Carbon trioxide

¹A₁

C_2v

1162

CO₃^--

carbonate

¹A₁^'

D_3h

1163

CS₃^--

Carbonotrithioate

1164

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1165

NO₃

Nitrogen trioxide

²B₂

one short, two long

1166

NO₃

Nitrogen trioxide

²B₂

one long, two short

1167

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1168

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1169

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1170

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1171

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1172

SO₃^--

Sulfate dianion

1173

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1174

SeO₃

selenium trioxide

¹A₁^'

D_3h

1175

SeO₃

selenium trioxide

¹A₁

C_2v

1176

S₄

Sulfur tetramer

1177

S₄

Sulfur tetramer

1178

S₄

Sulfur tetramer

1179

HCO₃^-

bicarbonate anion

¹A^'

C_s

1180

HCO₃^-

bicarbonate anion

1181

HNO₃

Nitric acid

¹A^'

C_s

1182

HSO₃

Hydroxysulfonyl radical

²A

C₁

1183

C₃H₂O

Propadienal

1184

C₃H₂O

Propadienal

1185

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1186

C₂H₂O₂⁺

Ethanedial cation

²A_G

C_2h

1187

H₂CO₃

Carbonic acid

¹A₁

C_2v

1188

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1189

H₂SO₃

Sulfurous acid

¹A^'

C_s

1190

CH₃NCO

methylisocyante

1191

CH₃COO^-

acetate anion

¹A^'

eclipsed

1192

CH₃COO^-

acetate anion

offset. at

1193

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1194

CH₃ONO

Methyl nitrite

¹A^'

C₁

1195

NH₂COOH

Carbamic acid

¹A^'

C_s

1196

NH₂COOH

Carbamic acid

¹A

C₁

1197

H₃BO₃

Boric acid

¹A^'

C_3h

1198

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1199

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1200

C₃H₄O

allenol

¹A^'

C_s

1201

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1202

C₃H₄O

Methylketene

¹A^'

C_s

1203

CH₂CHCHO

Acrolein

¹A^'

C_s

1204

CH₂CHCHO

Acrolein

1205

NH₂CONH₂

Urea

¹A

C₂

1206

NH₂CONH₂

Urea

¹A^'

C_s

1207

NH₂CONH₂

Urea

¹A₁

C_2v

1208

NH₂CONH₂⁺

Urea cation

²A₂

C₂

1209

NH₂CSNH₂

Thiourea

¹A

C₂

1210

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1211

C₂H₄O₂

1,3-dioxetane

C_2v

1212

CH₃COOH

Acetic acid

¹A^'

C_s

1213

CH₃OCHO

methyl formate

¹A^'

C_s

1214

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1215

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1216

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1217

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1218

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1219

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1220

HOCH₂OOH

hydroxy methyl peroxide

¹A

C₁

1221

CH₂C(OH)NH₂

1-amino vinyl alchohol

1222

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1223

CH₃CONH₂

Acetamide

¹A^'

C₁

1224

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1225

CH₃CSNH₂

Ethanethioamide

1226

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1227

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1228

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1229

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1230

C₃H₆O

2-Propen-1-ol

¹A^'

C_s

1231

C₃H₆O

Propylene oxide

¹A

C₁

1232

CH₃CH₂CHO

Propanal

¹A^'

C_s

1233

CH₃COCH₃

Acetone

¹A₁

C_2v

1234

CH₃COCH₃

Acetone

¹A

C₂

1235

CH₃COCH₃

Acetone

³A^"

C_s

1236

CH₃COCH₃^-

acetone anion

²A^'

C_s

1237

C₃H₆S

Thietane

¹A^'

C_s

1238

C₃H₆S

Thiirane, methyl-

¹A

C₁

1239

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1240

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1241

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1242

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1243

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1244

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1245

HOCH₂CH₂NH₂

monoethanolamine

¹A^'

C_s

1246

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH out

1247

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1248

C₃H₇OH

1-Propanol

¹A^'

C_s

1249

C₃H₇OH

1-Propanol

1250

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1251

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1252

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1253

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1254

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1255

Li₂F₂

Lithium fluoride dimer

1256

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1257

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1258

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1259

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1260

ClNO₂

Nitryl chloride

¹A₁

C_2v

1261

BrONO

Bromine nitrite

¹A^'

CS trans

1262

BrONO

Bromine nitrite

¹A^'

CS cis

1263

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1264

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1265

CF₂O

Carbonic difluoride

¹A₁

C_2v

1266

CF₂O⁺

Carbonic difluoride cation

1267

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1268

CCl₂O

Phosgene

¹A₁

C_2v

1269

Cl₂CS

Thiophosgene

¹A₁

C_2v

1270

COBr₂

Carbonic dibromide

¹A₁

C_2v

1271

BF₃

Borane, trifluoro-

¹A^'

D_3h

1272

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1273

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1274

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1275

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1276

BF₃⁺

boron trifluoride cation

1277

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1278

BClF₂

Chlorodifluoroborane

1279

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1280

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1281

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1282

BCl₃⁺

Boron Trichloride cation

1283

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1284

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1285

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1286

BBr₃

Boron tribromide

¹A₁^'

D_3h

1287

ClO₃^-

chlorate anion

¹A₁

C_3v

1288

CF₃

Trifluoromethyl radical

²A₁

C_3v

1289

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1290

CF₂Cl

difluorochloromethyl radical

1291

CFCl₂

dichlorofluoromethyl radical

1292

CCl₃

Trichloromethyl radical

²A₁

C₃

1293

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1294

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1295

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1296

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1297

CBr₃

tribromomethyl radical

1298

FOOF

Perfluoroperoxide

¹A

C₂

1299

F₂SO

Thionyl Fluoride

¹A^'

C_s

1300

ClOOCl

Dichlorine dioxide

¹A

C₂

1301

FSSF

Difluorodisulfane

¹A

C₂

1302

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1303

SOCl₂

thionyl chloride

¹A^'

C_s

1304

SeOCl₂

selenium oxychloride

¹A^'

C_s

1305

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1306

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1307

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1308

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1309

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1310

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1311

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1312

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1313

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1314

NI₃

Nitrogen triiodide

1315

PI₃

Phosphorus triiodide

1316

ClSSCl

Disulfur dichloride

¹A

C₂

1317

SF₃

Sulfur trifluoride

²A^'

C_s

1318

SF₃

Sulfur trifluoride

²B₁

C_2v

1319

BrF₃

Bromine trifluoride

¹A₁

C_2v

1320

HClO₃

Chloric Acid

¹A

C₁

1321

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1322

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1323

SiHF₃

trifluorosilane

1324

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1325

CDCl₃

trichloromethane-d

¹A₁

C_3v

1326

CHCl₃

Chloroform

¹A₁

C_3v

1327

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1328

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1329

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1330

CHBr₂F

dibromofluoromethane

1331

CHFClI

fluorochloroiodomethane

1332

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1333

CHBr₃

bromoform

¹A₁

C_3v

1334

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1335

AsF₃H⁺

Arsenic trifluoride, protonated

1336

C₂H₂F₂

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

¹A_g

C_2h

1337

C₂H₂F₂

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

¹A₁

C_2v

1338

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1339

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1340

CHClCHCl

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

¹A_g

C_2h

1341

CHClCHCl

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

¹A₁

C_2v

1342

CH₃COF

Acetyl fluoride

¹A^'

NULL

1343

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1344

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1345

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1346

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1347

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1348

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1349

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1350

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1351

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1352

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1353

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1354

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1355

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1356

CH₂CHCH₂F

Allyl Fluoride

1357

CH₂CHCH₂F

Allyl Fluoride

1358

CH₃CHCHF

trans-1-Fluoro-1-propene

1359

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1360

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1361

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1362

CH₂FCH₂OH

2-fluoroethanol

1363

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1364

CH₂FCH₂CH₃

1-Fluoropropane

1365

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1366

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1367

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1368

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1369

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1370

B₅H₉

pentaborane9

1371

C₅H₅

cyclopentadienyl radical

²E₁^"

D_5h

1372

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1373

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1374

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1375

C₅H₆

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

¹A^'

C_s

1376

C₅H₆

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

¹A^'

C_s

1377

C₅H₆

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

¹A^'

C_s

1378

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1379

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1380

C₅H₇

1,3-pentadienyl radical

²B₁

C_2v

1381

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1382

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1383

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1384

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1385

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1386

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1387

C₅H₈

1,4-Pentadiene

¹A

C₂

1388

C₅H₈

1-pentyne

¹A^'

C_s

1389

C₅H₈

2,3-Pentadiene

¹A

C₁

1390

C₅H₈

Bicyclo[1.1.1]pentane

1391

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1392

C₅H₈

Cyclopentene

¹A^'

C_s

1393

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1394

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1395

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1396

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1397

C₅H₁₀

Cyclopentane

¹A

C₁

1398

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1399

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1400

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1401

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1402

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1403

C₅H₁₂

Pentane

¹A₁

C_2v

1404

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1405

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1406

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1407

C₃H₂N₂

Malononitrile

¹A₁

C_s

1408

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1409

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1410

C₄H₄N

pyrrolide radical

²A₂

C_2v

1411

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1412

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1413

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1414

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1415

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1416

C₄H₅N

2H-pyrrole

¹A^'

C_s

1417

C₄H₅N

3H-pyrrole

¹A^'

C_s

1418

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1419

C₄H₅N

Pyrrole

¹A₁

C_2v

1420

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1421

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1422

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1423

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1424

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1425

C₅H₈

Spiropentane

¹A₁

D_2d

1426

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1427

C₄H₉N

Pyrrolidine

¹A^'

C_s

1428

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1429

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1430

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1431

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1432

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1433

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1434

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1435

C₃O₂

Carbon suboxide

¹A₁

C_2v

1436

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1437

B₂O₃

diboron trioxide

1438

B₂O₃

diboron trioxide

1439

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1440

CaCO₃

Calcium Carbonate

¹A^'

C_s

1441

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1442

PO₄^---

phosphate

¹A₁

T_d

1443

SO₄^--

sulfate

¹A₁

T_d

1444

HOONO₂

peroxy nitric acid

¹A

C₁

1445

HSO₄^-

bisulfate anion

¹A^'

C_s

1446

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1447

CHOCOOH

oxo acetic acid

¹A^'

C_s

1448

CHOOCHO

diformyl ether

1449

H₂SO₄

Sulfuric acid

¹A

C₁

1450

H₂SeO₄

Selenic acid

¹A

C₂

1451

C₃H₃NO

Isoxazole

¹A^'

C_s

1452

C₃H₃NS

Thiazole

1453

CH₃C(O)OO

acetyl peroxy radical

¹A^'

C_s

1454

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1455

H₃PO₄

Phosphoric Acid

¹A

C₃

1456

C₄H₄O

Furan

¹A₁

C₂

1457

C₄H₄O⁺

Furan cation

¹A₁

C₂

1458

C₄H₄S

Thiophene

¹A₁

C_2v

1459

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1460

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1461

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1462

C₃H₄O₂

propanedial

¹A

C₁

1463

C₃H₄O₂

propenalol

¹A^'

C_s

1464

HOCHCCHOH

allenediol

¹A

C₂

1465

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1466

C₂H₄O₃

trioxolane124

¹A

C₂

1467

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1468

HOCH₂COOH

Hydroxyacetic acid

¹A

C₁

1469

CH₂CHCONH₂

Acrylamide

¹A

C_s

1470

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1471

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1472

H₂NCH₂COOH

Glycine

¹A^'

C_s

1473

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1474

C₄H₆O

cis-2-butenal

¹A

C_s

1475

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1476

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1477

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1478

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1479

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1480

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1481

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1482

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1483

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1484

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1485

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1486

C₃H₆O₂

1,3-Dioxolane

¹A^'

C_s

1487

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1488

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1489

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1490

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1491

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1492

C₃H₇NO

dimethylformamide

¹A^'

C_s

1493

C₃H₇NO

dimethylformamide

¹A

C₁

1494

C₃H₇NO

Propanamide

¹A^'

C₁

1495

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1496

C₄H₈O

Cyclobutanol

¹A^'

C₁

1497

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1498

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1499

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1500

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1501

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1502

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1503

C₃H₈O₂

1,3-Propanediol

¹A

C₁

1504

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1505

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1506

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1507

C₃H₈O₂

Propylene glycol

¹A

C₁

1508

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1509

C₄H₁₀O

1-Butanol

¹A^'

C_s

1510

C₄H₁₀O

1-Butanol

¹A

C₁

1511

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1512

C₄H₁₀O

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

¹A

C₁

1513

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

1514

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1515

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1516

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1517

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1518

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1519

C₄H₉SH

1-Butanethiol

1520

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1521

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1522

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1523

FNO₃

Fluorine nitrate

¹A^'

C_s

1524

ClONO₂

Chlorine nitrate

¹A^'

C_s

1525

BrONO₂

Bromine nitrate

¹A^'

C_s

1526

ClO₄^-

perchlorate anion

¹A₁

T_d

1527

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1528

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1529

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1530

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1531

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1532

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1533

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1534

CF₄

Carbon tetrafluoride

¹A₁

T_d

1535

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1536

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1537

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1538

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1539

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1540

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1541

CCl₄

Carbon tetrachloride

¹A₁

T_d

1542

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1543

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1544

CF₃I

trifluoroiodomethane

¹A₁

C_3v

1545

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1546

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1547

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1548

CBr₂ClF

dibromochlorofluoromethane

1549

CCl₃I

trichloroiodomethane

1550

CBr₄

Carbon tetrabromide

¹A₁

T_d

1551

CCl₂I₂

dichlorodiiodomethane

1552

GeBr₄

Germanium tetrabromide

1553

CI₄

tetraiodomethane

1554

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1555

SeF₄

Selenium tetrafluoride

1556

SCl₄

Sulfur tetrachloride

1557

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1558

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1559

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1560

CHBrCF₂

1-Bromo-2,2-difluoroethylene

¹A^'

C_s

1561

HClO₄

perchloric acid

¹A

C_s

1562

HSO₃F

Fluorosulfonic acid

¹A

C₁

1563

CF₃OH

trifluoromethanol

¹A^'

C_s

1564

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1565

CHCl₂CHO

dichloroacetaldehyde

1566

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1567

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1568

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1569

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1570

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

¹A^'

C_s

1571

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1572

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1573

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1574

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1575

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1576

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1577

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1578

CH₂FCH₂CH₂F

1,3-difluoropropane

1579

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1580

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1581

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1582

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1583

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1584

CH₃CClCHCH₃

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

¹A^'

C_s

1585

CH₃CClCHCH₃

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

¹A^'

C_s

1586

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1587

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1588

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1589

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1590

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1591

C₂H₂N₂O

Furazan

1592

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1593

C₆H₄

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

¹A_g

C_s

1594

C₆H₄

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

¹A₁

C_2v

1595

C₆H₄

Benzyne

¹A₁

C_2v

1596

C₆H₅

phenyl

²A₁

C_2v

1597

C₆H₅^-

phenyl anion

¹A₁

C_2v

1598

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1599

C₆H₆

2,4-Hexadiyne

¹A_1G

D_3d

1600

C₆H₆

Benzene

¹A_1g

D_6h

1601

C₆H₆

Dewar Benzene

1602

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1603

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1604

C₆H₈

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

¹A_g

C_s

1605

C₆H₈

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

¹A₁

C_2v

1606

C₆H₈

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

¹A₁

C_2v

1607

C₆H₈

1,3-Cyclohexadiene

¹A

C₂

1608

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1609

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1610

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1611

C₆H₈

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

¹A_g

D_2h

1612

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1613

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1614

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1615

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1616

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1617

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1618

C₆H₁₀

1-Hexyne

¹A^'

C_s

1619

C₆H₁₀

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

¹A_g

C_2h

1620

C₆H₁₀

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

¹A^'

C_s

1621

C₆H₁₀

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

¹A^'

C_s

1622

C₆H₁₀

2-Hexyne

¹A^'

C₁

1623

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1624

C₆H₁₀

cyclohexene

¹A

C₂

1625

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1626

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1627

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1628

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1629

C₆H₁₂

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

¹A

C_s

1630

C₆H₁₂

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

¹A_g

C_2h

1631

C₆H₁₂

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

¹A^'

C_s

1632

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1633

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1634

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1635

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1636

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1637

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1638

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1639

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1640

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1641

C₆H₁₂

3-methylenepentane

¹A

C₁

1642

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A^'

C_s

1643

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A

C₁

1644

C₆H₁₂

cis-1,3-dimethylcyclobutane

¹A₁

C_2v

1645

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1646

C₆H₁₂

Cyclohexane

¹A

twist boat

1647

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1648

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1649

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1650

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1651

C₆H₁₄

Hexane

¹A_g

C_2h

1652

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1653

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1654

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1655

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1656

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1657

CH₃N₅

5-Aminotetrazole

¹A

C₁

1658

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1659

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1660

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1661

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1662

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1663

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1664

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1665

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1666

C₅H₅N

Pyridine

¹A₁

C_2v

1667

B₃N₃H₆

borazine

¹A₁^'

D_3h

1668

C₆H₆

Fulvene

¹A₁

C_2v

1669

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1670

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1671

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1672

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1673

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1674

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1675

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1676

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1677

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1678

C₅H₉N

Pentanenitrile

¹A^'

C_s

1679

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1680

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1681

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1682

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1683

C₅H₁₁N

Piperidine

¹A^'

NH axial

1684

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1685

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1686

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1687

C₂O₄^--

oxalate anion

¹A_g

D_2h

1688

C₂O₄^--

oxalate anion

¹A₁

D_2d

1689

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1690

C₃H₂O₃

vinylene carbonate

1691

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1692

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1693

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1694

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1695

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1696

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1697

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1698

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1699

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1700

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1701

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1702

C₄H₅NS

4-Methylthiazole

¹A

C₁

1703

C₅H₆O

2-methylfuran

¹A

C₁

1704

C₅H₆O

2-methylfuran

¹A^'

C_s

1705

C₅H₆O

3-Methylfuran

¹A^'

C_s

1706

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1707

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1708

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1709

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1710

C₄H₆O₂

2,3-Butanedione

¹A

C₂

1711

C₄H₆O₂

2,3-Butanedione

¹A_g

C_i

1712

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1713

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1714

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1715

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1716

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1717

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1718

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1719

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1720

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1721

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1722

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1723

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_G

C_i

1724

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1725

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1726

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1727

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1728

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1729

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1730

C₄H₇NO

Methacrylamide

¹A

C₁

1731

C₄H₇NO

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

¹A^'

C₁

1732

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1733

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1734

C₃H₇ONO

Propyl nitrite

¹A

C₁

1735

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1736

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1737

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1738

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1739

NH₂COOC₂H₅

Urethane

¹A

C₁

1740

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1741

C₅H₈O

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

¹A

C₁

1742

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1743

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1744

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1745

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1746

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1747

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1748

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1749

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1750

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1751

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1752

C₄H₉NO

Butanamide

¹A

C₁

1753

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1754

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1755

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1756

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1757

C₅H₁₀O

2-Pentanone

¹A^'

C_s

1758

C₅H₁₀O

2-Pentanone

¹A

C₁

1759

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1760

C₅H₁₀O

Cyclopentanol

¹A

C₁

1761

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1762

C₅H₁₀O

Pentanal

¹A^'

C₁

1763

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1764

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1765

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1766

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1767

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1768

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1769

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1770

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1771

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1772

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1773

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1774

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1775

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1776

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1777

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1778

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1779

C₅H₁₂O

2-Pentanol

¹A

C₁

1780

C₅H₁₂O

3-Pentanol

¹A

C₁

1781

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1782

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1783

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1784

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1785

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1786

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1787

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1788

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1789

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1790

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1791

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1792

C₅H₁₂S

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

¹A^'

C₁

1793

C₄F₂

difluorobutadiyne

1794

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1795

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1796

CF₃CN⁺

Acetonitrile, trifluoro- cation

²A^'

C_s

1797

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1798

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

1799

B₂F₄

Diboron tetrafluoride

¹A

D₂

1800

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1801

B₂Cl₄

Diboron tetrachloride

¹A

C₁

1802

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1803

C₂F₄⁺

Tetrafluoroethylene cation

²B_3u

D_2h

1804

C₂ClF₃

Ethene, chlorotrifluoro-

1805

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1806

C₂Br₄

tetrabromoethene

1807

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1808

SiF₅^-

silicon pentafluoride anion

1809

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1810

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1811

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1812

SF₅

Sulfur pentafluoride

²A₁

C_4v

1813

SF₅

Sulfur pentafluoride

²A^'

C_s

1814

BrF₅

bromine pentafluoride

¹A₁

C_4v

1815

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1816

ClF₅

chlorinepentafluoride

¹A₁^'

D_3h

1817

IF₅

pentafluoroiodine

1818

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1819

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1820

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1821

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1822

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1823

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1824

CHCl₂CHCl₂

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

1825

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1826

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1827

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1828

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1829

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1830

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1831

C₄H₈Cl₂

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

¹A

C₂

1832

C₄H₈Cl₂

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

¹A_g

C_i

1833

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1834

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1835

C₆H₅CH₂

benzyl radical

²B₁

C_s

1836

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1837

C₇H₇

cycloheptatrienyl radical

²A^"

C_s

1838

C₆H₅CH₃

toluene

¹A^'

C_s

1839

C₇H₈

Norbornadiene

¹A₁

C_2v

1840

C₇H₁₂

Norbornane

¹A₁

C_2v

1841

C₇H₁₄

cycloheptane

¹A

C₂

1842

C₇H₁₆

2-methylhexane

¹A

C₁

1843

C₇H₁₆

3-methylhexane

¹A

C₁

1844

C₇H₁₆

heptane

¹A₁

C_2v

1845

CH(CN)₃

tricyanomethane

1846

HN=C=C(CN)₂

Dicyanoketenimine

1847

C₆H₇N

2-Methylpyridine

¹A^'

C_s

1848

C₆H₅NH₂

aniline

¹A^'

C_s

1849

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

1850

C₆H₁₃N

cyclohexanamine

¹A

C₁

1851

C₆H₁₅N

triethylamine

¹A

C₃

1852

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

1853

N₂O₅

Dinitrogen pentoxide

C₂

1854

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1855

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1856

C₅H₄O₂

furfural

¹A^'

OCCO cis

1857

C₅H₄O₂

furfural

¹A^'

OCCO trans

1858

C₆H₅O

phenoxy radical

²B₁

C_2v

1859

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

1860

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

1861

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

1862

C₅H₅NO

2-Pyridinol

¹A^'

C_s

1863

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

1864

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

1865

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

1866

C₅H₅NO

3-Pyridinol

¹A^'

C_s

1867

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

1868

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

1869

C₅H₅NO

4-Pyridinol

¹A^'

C_s

1870

C₆H₅OH

phenol

¹A^'

C_s

1871

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

1872

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1873

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1874

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1875

C₆H₁₂O

Oxepane

1876

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1877

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1878

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1879

CF₃COCl

trifluoroacetyl chloride

¹A^'

C_s

1880

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1881

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1882

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1883

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1884

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

¹A

C₁

1885

CF₃CHCl₂

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

¹A^'

C_s

1886

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1887

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1888

C₆H₅Br

bromobenzene

¹A₁

C_2v

1889

C₈H₆

Calicene

¹A₁

C_2v

1890

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1891

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1892

C₈H₆

Pentalene

¹A_g

C_2h

1893

C₆H₅CHCH₂

Styrene

¹A^'

C_s

1894

C₈H₈

cubane

¹A_1G

O_h

1895

C₈H₈

cyclooctatetraene

¹A₁

D_2d

1896

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1897

CH₃C₆H₄CH₃

meta-xylene

¹A^'

C_s

1898

CH₃C₆H₄CH₃

paraxylene

¹A_g

C_2h

1899

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1900

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1901

C₈H₁₆

cyclooctane

¹A₁

D_4d

1902

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1903

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D₃

1904

C₈H₁₈

Octane

¹A_G

C_2h

1905

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1906

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1907

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1908

S₈

Octasulfur

¹A₁

D_4d

1909

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1910

C₄H₄N₂O₂

Uracil

¹A^'

C_s

1911

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1912

C₆H₅OCH₃

Anisole

¹A^'

C_s

1913

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1914

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1915

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1916

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1917

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1918

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1919

CF₂ClCF₂Cl

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

¹A_g

C_2h

1920

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

¹A^'

C_s

1921

CF₂ClCFCl₂

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

¹A

C₁

1922

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1923

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1924

C₆H₄F₂

metadifluorobenzene

¹A₁

C_2v

1925

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1926

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1927

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1928

C₉H₈

Indene

¹A^'

C_s

1929

C₉H₈

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

¹A₁

D_2d

1930

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1931

C(CN)₄

tetracyanomethane

¹A₁

T_d

1932

C₅H₄N₄

purine

¹A

C_s

1933

C₈H₇N

Indole

¹A^'

C_s

1934

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1935

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

1936

C₆H₅COOH

benzoic acid

¹A^'

C_s

1937

CH₃COC₆H₅

acetophenone

¹A

C₁

1938

CH₃COC₆H₅

acetophenone

¹A^'

C_s

1939

C₃Cl₃N₃

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

¹A₁^'

D_3h

1940

C₃F₆

hexafluoropropene

1941

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1942

C₈H₁₈O

1-Octanol

1943

C₁₀H₈

Azulene

¹A₁

C_2v

1944

C₁₀H₈

Azulene

¹A^'

C_s

1945

C₁₀H₈

naphthalene

¹A_g

D_2h

1946

C₁₀H₁₀

bullvalene

1947

C₁₀H₁₆

adamantane

¹A₁

T_d

1948

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1949

C₆N₄^-

tetracyanoethylene anion

²B_2G

D_2h

1950

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1951

C₄F₆

perfluorobutadiene

¹A

C₂

1952

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1953

C₃F₈

perfluoropropane

¹A₁

C_2v

1954

C₁₂H₈

Acenaphthylene

¹A₁

C_2v

1955

C₁₂H₁₀

biphenyl

¹A

D₂

1956

C₁₂H₁₀

Heptalene

¹A

C₂

1957

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1958

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

1959

S₂F₁₀

disulphur decafluoride

1960

C₁₃H₁₀

Fluorene

1961

C₁₄H₁₀

Anthracene

¹A_g

D_2h

1962

C₁₄H₁₀

Phenanthrene

¹A₁

C_2v

1963

C₁₄H₁₄

Bibenzyl

¹A

C₂

1964

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1965

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1966

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1967

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1968

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1969

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	He^-	Helium atom anion	he-
2	He⁺	Helium atom cation	he+
3	HeH	Helium hydride	heh
4	HeH⁺	Helium hydride cation	heh+
5	He₂⁺	helium diatomic cation	he2+
6	Cu	Copper atom	cu
7	Cu^-	Copper atom anion	cu-
8	Cu⁺	Copper atom cation	cu+
9	CuH	Copper monohydride	cuh
10	TiH	Titanium monohydride	tih
11	Sc	Scandium atom	sc
12	Sc⁺	Scandium cation	sc+
13	ScH	Scandium monohydride	sch
14	ScH⁺	Scandium monohydride cation	sch+
15	ScH₃	Scandium trihydride	sch3
16	Ti	Titanium atom	ti
17	Ti^-	Titanium atom anion	ti-
18	Ti⁺	Titanium atom cation	ti+
19	SnH₄	Stannane	snh4
20	V	Vanadium atom	v
21	V⁺	Vanadium atom cation	v+
22	SbH	Antimony monohydride	sbh
23	SbH₃	Stibine	sbh3
24	Cr	Chromium atom	cr
25	H₂Te	Hydrogen Telluride	h2te
26	Mn	Manganese atom	mn
27	HI⁺	Hydrogen iodide cation	hi+
28	H₂I⁺	Iodonium	h2i+
29	Ne	Neon atom	ne
30	Ne^-	Neon atom anion	ne-
31	Ne⁺	Neon atom cation	ne+
32	Ar^-	Argon atom anion	ar-
33	Ar⁺	Argon atom cation	ar+
34	Fe	Iron atom	fe
35	Kr⁺	Krypton cation	kr+
36	Xe	Xenon atom	xe
37	HeLi⁺	Helium Lithium cation	heli+
38	NeH	neon hydrogen	neh
39	NeH⁺	neon hydrogen cation	neh+
40	ArH⁺	Argon hydride cation	arh+
41	XeH⁺	Xenon, protonated	xeh+
42	Co	Cobalt atom	cobalt
43	Ni	Nickel atom	ni
44	Cu₂	Copper diatomic	cu2
45	CuCH₃	monomethyl copper	cuch3
46	TiN	Titanium mononitride	tin
47	SbN	Antimony nitride	sbn
48	CuO	Copper Monoxide	cuo
49	ScO	Scandium monoxide	sco
50	TiO	Titanium monoxide	tio
51	VO	Vanadium monoxide	vo
52	Te₂	Tellurium diatomic	te2
53	CuF	Copper monofluoride	cuf
54	CuCl	Copper monochloride	cucl
55	KI	Potassium Iodide	ki
56	TiCl	Titanium Monochloride	ticl
57	ZnF⁺	Zinc monofluoride cation	znf+
58	ScF	Scandium monofluoride	scf
59	AlI	Aluminum monoiodide	ali
60	SbF	Antimony monofluoride	sbf
61	SbCl	Antimony monochloride	sbcl
62	HOI	Hypoiodous acid	hoi
63	CH₃Cl⁺	Methyl chloride cation	ch3cl+
64	SiH₃I	Silyl Iodide	sih3i
65	LiNe⁺	Lithium Neon cation	line+
66	Ne₂	Neon diatomic	ne2
67	Ne₂⁺	Neon diatomic cation	ne2+
68	Ar₂⁺	Argon diatomic cation	ar2+
69	CuCN	Copper cyanide	cucn
70	HCNN	diazomethyl radical	hcnn
71	NH₂BHNH₂	diaminoborane	nh2bhnh2
72	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
73	TiO₂	Titanium dioxide	tio2
74	CS₂H⁺	Carbon disulfide, protonated	cs2h+
75	HNNO	nitrosoazane	hnno
76	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
77	CuF₂	Copper difluoride	cuf2
78	INO	Nitrosyl iodide	ino
79	I₃^-	triiodide	i3-
80	CH₂BrI	bromoiodomethane	ch2bri
81	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
82	KrF₂	Krypton difluoride	krf2
83	XeF₂	Xenon difluoride	xef2
84	B(CH₃)₃	trimethylborane	bme3
85	C₃H₇N	Azetidine	azet
86	Li₂O₂	dilithium dioxide	li2o2
87	TeO₃	Tellurium trioxide	teo3
88	C₂H₂CO	cyclopropenone	c2h2co
89	HCCCHO	2-propynal	hcccho
90	H₂CS₃	thiocarbonic acid	h2cs3
91	C₂H₃NO	Nitrosoethylene	c2h3no
92	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
93	Na₂F₂	Sodium Fluoride Dimer	na2f2
94	ScF₃	Scandium trifluoride	ScF3
95	AlBr₃	Aluminum Bromide	albr3
96	ClO₃	Chlorine trioxide	clo3
97	BrO₃^-	Bromate anion	bro3-
98	SbF₃	Antimony Trifluoride	sbf3
99	SbCl₃	Antimony Trichloride	sbcl3
100	AsBr₃	Arsenic tribromide	asbr3
101	IF₃	iodone trifluoride	if3
102	CHF₂I	difluoroiodomethane	chf2i
103	CHCl₂I	dichloroiodomethane	chcl2i
104	CHI₃	Iodoform	chi3
105	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
106	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
107	CH₂CFCH₃	2-fluoropropene	2fpro
108	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
109	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
110	C₂H₃N₃	1H-1,2,4-Triazole	c288880
111	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
112	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
113	C₄H₈O	Furan, tetrahydro-	thf
114	TiCl₄	Titanium tetrachloride	ticl4
115	TiF₄	Titanium tetrafluoride	tif4
116	CCl₄⁺	Carbon tetrachloride cation	ccl4+
117	CFClBrI	fluorochlorobromoiodomethane	cfclbri
118	CF₂I₂	difluorodiiodomethane	cf2i2
119	CBr₃I	tribromoiododmethane	cbr3i
120	SiI₄	silicon tetraiodide	sii4
121	CHClCCHCl	1,3-dichloroallene	chclcchcl
122	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
123	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
124	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
125	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
126	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
127	C₄H₉F	1-fluorobutane	butaf1
128	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
129	XeF₄	Xenon tetrafluoride	xef4
130	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
131	C₆H₆⁺	Benzene cation	c6h6+
132	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
133	C₅H₅N	E-2,4-pentadienenitrile	bdcn
134	Li₂CO₃	Lithium Carbonate	li2co3
135	C₄H₄O₂	2(5H)-Furanone	furanone
136	C₂H₄O₄	Formic acid dimer	fadimer
137	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
138	C₂FCl₃	fluorotrichloroethene	c2fcl3
139	SbCl₅	Antimony pentachloride	sbcl5
140	C₇H₈	cycloheptatriene	cht
141	C₇H₈	Quadricyclane	qucy
142	C₆H₅SH	Benzenethiol	phsh
143	C₄H₈O₂S	Sulfolane	sulfolane
144	CH(C₂H₃)₃	trivinyl methane	tvm
145	C₆H₁₂O	hexanal	c6h12o
146	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
147	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
148	C₄O₄^--	squarate dianion	c4o4--
149	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
150	IF₇	Iodine heptafluoride	if7
151	Fe(CO)₅	Iron pentacarbonyl	ipc
152	Fe(C₅H₅)₂	ferrocene	fecp2
153	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
154	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
155	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

He^-

Helium atom anion

he-

He⁺

Helium atom cation

he+

HeH

Helium hydride

heh

HeH⁺

Helium hydride cation

heh+

He₂⁺

helium diatomic cation

he2+

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

CuH

Copper monohydride

cuh

TiH

Titanium monohydride

tih

Scandium atom

Sc⁺

Scandium cation

sc+

ScH

Scandium monohydride

sch

ScH⁺

Scandium monohydride cation

sch+

ScH₃

Scandium trihydride

sch3

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

SnH₄

Stannane

snh4

Vanadium atom

V⁺

Vanadium atom cation

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

Chromium atom

H₂Te

Hydrogen Telluride

h2te

Manganese atom

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Neon atom

Ne^-

Neon atom anion

ne-

Ne⁺

Neon atom cation

ne+

Ar^-

Argon atom anion

ar-

Ar⁺

Argon atom cation

ar+

Iron atom

Kr⁺

Krypton cation

kr+

Xenon atom

HeLi⁺

Helium Lithium cation

heli+

NeH

neon hydrogen

neh

NeH⁺

neon hydrogen cation

neh+

ArH⁺

Argon hydride cation

arh+

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Cu₂

Copper diatomic

cu2

CuCH₃

monomethyl copper

cuch3

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

CuO

Copper Monoxide

cuo

ScO

Scandium monoxide

sco

TiO

Titanium monoxide

tio

Vanadium monoxide

Te₂

Tellurium diatomic

te2

CuF

Copper monofluoride

cuf

CuCl

Copper monochloride

cucl

Potassium Iodide

TiCl

Titanium Monochloride

ticl

ZnF⁺

Zinc monofluoride cation

znf+

ScF

Scandium monofluoride

scf

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

HOI

Hypoiodous acid

hoi

CH₃Cl⁺

Methyl chloride cation

ch3cl+

SiH₃I

Silyl Iodide

sih3i

LiNe⁺

Lithium Neon cation

line+

Ne₂

Neon diatomic

ne2

Ne₂⁺

Neon diatomic cation

ne2+

Ar₂⁺

Argon diatomic cation

ar2+

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

TiO₂

Titanium dioxide

tio2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

CuF₂

Copper difluoride

cuf2

INO

Nitrosyl iodide

ino

I₃^-

triiodide

i3-

CH₂BrI

bromoiodomethane

ch2bri

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

KrF₂

Krypton difluoride

krf2

XeF₂

Xenon difluoride

xef2

B(CH₃)₃

trimethylborane

bme3

C₃H₇N

Azetidine

azet

Li₂O₂

dilithium dioxide

li2o2

TeO₃

Tellurium trioxide

teo3

C₂H₂CO

cyclopropenone

c2h2co

HCCCHO

2-propynal

hcccho

H₂CS₃

thiocarbonic acid

h2cs3

C₂H₃NO

Nitrosoethylene

c2h3no

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

Na₂F₂

Sodium Fluoride Dimer

na2f2

ScF₃

Scandium trifluoride

ScF3

AlBr₃

Aluminum Bromide

albr3

ClO₃

Chlorine trioxide

clo3

BrO₃^-

Bromate anion

bro3-

SbF₃

Antimony Trifluoride

sbf3

SbCl₃

Antimony Trichloride

sbcl3

100

AsBr₃

Arsenic tribromide

asbr3

101

IF₃

iodone trifluoride

if3

102

CHF₂I

difluoroiodomethane

chf2i

103

CHCl₂I

dichloroiodomethane

chcl2i

104

CHI₃

Iodoform

chi3

105

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

106

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

107

CH₂CFCH₃

2-fluoropropene

2fpro

108

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

109

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

110

C₂H₃N₃

1H-1,2,4-Triazole

c288880

111

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

112

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

113

C₄H₈O

Furan, tetrahydro-

thf

114

TiCl₄

Titanium tetrachloride

ticl4

115

TiF₄

Titanium tetrafluoride

tif4

116

CCl₄⁺

Carbon tetrachloride cation

ccl4+

117

CFClBrI

fluorochlorobromoiodomethane

cfclbri

118

CF₂I₂

difluorodiiodomethane

cf2i2

119

CBr₃I

tribromoiododmethane

cbr3i

120

SiI₄

silicon tetraiodide

sii4

121

CHClCCHCl

1,3-dichloroallene

chclcchcl

122

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

123

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

124

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

125

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

126

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

127

C₄H₉F

1-fluorobutane

butaf1

128

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

129

XeF₄

Xenon tetrafluoride

xef4

130

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

131

C₆H₆⁺

Benzene cation

c6h6+

132

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

133

C₅H₅N

E-2,4-pentadienenitrile

bdcn

134

Li₂CO₃

Lithium Carbonate

li2co3

135

C₄H₄O₂

2(5H)-Furanone

furanone

136

C₂H₄O₄

Formic acid dimer

fadimer

137

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

138

C₂FCl₃

fluorotrichloroethene

c2fcl3

139

SbCl₅

Antimony pentachloride

sbcl5

140

C₇H₈

cycloheptatriene

cht

141

C₇H₈

Quadricyclane

qucy

142

C₆H₅SH

Benzenethiol

phsh

143

C₄H₈O₂S

Sulfolane

sulfolane

144

CH(C₂H₃)₃

trivinyl methane

tvm

145

C₆H₁₂O

hexanal

c6h12o

146

CHCl₂CClF₂

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

chcl2cclf2

147

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

148

C₄O₄^--

squarate dianion

c4o4--

149

CF₃CCl₃

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

cf3ccl3

150

IF₇

Iodine heptafluoride

if7

151

Fe(CO)₅

Iron pentacarbonyl

ipc

152

Fe(C₅H₅)₂

ferrocene

fecp2

153

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

154

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

155

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