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 B2PLYP=FULLultrafine /6-311G*

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
7	He	Helium atom	¹S	K_h
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	K	Potassium atom	²S	K_h
13	LiH⁺	lithium hydride cation	²Σ	C_∞v
14	KH	Potassium hydride	¹Σ	C_∞v
15	MgH	magnesium monohydride	²Σ	C_∞v
16	ZnH⁺	Zinc, protonated
17	BeH₂⁺	Beryllium dihydride cation
18	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
19	Al^-	Aluminum atom anion	³P	K_h
20	Al⁺	Aluminum atom cation	¹S	K_h
21	Ga	Gallium atom	²P
22	Ga^-	Gallium atom anion	³P	O_h
23	Ga⁺	Gallium atom cation	¹S
24	BH	Boron monohydride	¹Σ	C_∞v
25	BH	Boron monohydride	³Π	C_∞v
26	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
27	GaH	Gallium monohydride	¹Σ	C_∞v
28	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
29	BH₃⁺	boron trihydride cation	²E^'	D_3h
30	BH₃⁺	boron trihydride cation	²B₂	C_2v
31	BH₃⁺	boron trihydride cation		C_2v
32	AlH₃	aluminum trihydride	¹A₁^'	D_3h
33	AlH₃^-	aluminum trihydride anion		C_3v
34	ScH₃	Scandium trihydride	¹A₁^'	D_3h
35	ScH₃	Scandium trihydride	¹A₁	C_3v
36	BH₄	borohydride	²B₂	C_2v
37	BH₄^-	borohydride anion	¹A₁	T_d
38	C	Carbon atom	³P₀	K_h
39	Si^-	Silicon atom anion	⁴S	K_h
40	Ge	Germanium atom	³P	K_h
41	Ge^-	Germanium anion	⁴S	K_h
42	Ge⁺	Germanium cation	²P	K_h
43	CH	Methylidyne	²Π_1/2	C_∞v
44	SiH	Silylidyne	²Π	C_∞v
45	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
46	GeH	germylidene	²Π	C_∞v
47	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
48	CH₂	Methylene	³B₁	C_2v
49	CH₂	Methylene	³Σ_G	D_∞h
50	CH₂^-	methylene anion	²B₁	C_2v
51	CH₂⁺	methylene cation	²A₁	C_2v
52	CH₂⁺	methylene cation	²Π	D_∞h
53	GeH₂	germylene	¹A₁	C_2v
54	SiH₃	Silyl radical	²A₁	C_3v
55	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
56	GeH₃	Germyl radical	²A₁	C_3v
57	GeH₃⁺	germyl cation	¹A₁^'	D_3h
58	CH₄	Methane	¹A₁	T_d
59	CH₄^-	Methane anion	²A₁	T_d
60	CH₄^-	Methane anion	²A₁	C_3v
61	SiH₂D₂	silane-d2
62	SiH₄	Silane	¹A₁	T_d
63	SiH₄⁺	Silane cation	²B₁	C_2v
64	GeH₄	Germane	¹A₁	T_d
65	SiH₅⁺	Silane, protonated
66	N	Nitrogen atom	⁴S	K_h
67	V⁺	Vanadium atom cation	⁵D	K_h
68	As	Arsenic atomic	⁴S	K_h
69	As^-	Arsenic anion	³P	K_h
70	As⁺	Arsenic cation	³P	K_h
71	NH	Imidogen	¹Δ⁺	C_∞v
72	PH	phosphorus monohydride	³Σ^-	C_∞v
73	AsH	Arsenic monohydride	³Σ	C_∞v
74	NH₂	Amino radical	²B₁	C_2v
75	NH₂⁺	Amino cation	³B₁	C_2v
76	NH₂⁺	Amino cation	¹A₁	C_2v
77	NH₃	Ammonia	¹A₁	C_3v
78	NH₃^-	Ammonia anion	²A₁	C_3v
79	PH₃	Phosphine	¹A₁	C_3v
80	PH₃⁺	Phosphine cation	²A₁	C_3v
81	AsH₃	Arsine	¹A₁	C_3v
82	AsH₃⁺	Arsine cation	²A₁	C_3v
83	AsH₄⁺	Arsonium
84	NH₄	Ammonium radical
85	NH₄⁺	ammonium cation	¹A₁	T_d
86	PH₄	Phosphoranyl radical
87	O	Oxygen atom	³S	K_h
88	S	Sulfur atom	³P	K_h
89	S	Sulfur atom
90	S^-	Sulfur atom anion	²P	K_h
91	S⁺	Sulfur atom cation	⁴S	K_h
92	Se	Selenium atom	³P	K_h
93	Se^-	Selenium atom anion	²P	K_h
94	Se⁺	Selenium atom cation	⁴S	K_h
95	OH	Hydroxyl radical	²Π	C_∞v
96	OH^-	hydroxide anion	¹Σ	C_∞v
97	OH⁺	hydoxyl cation	³Σ	C_∞v
98	HS^-	mercapto anion	¹Σ	C_∞v
99	HS⁺	sulfur monohydride cation	³Σ	C_∞v
100	CrH	Chromium hydride	⁶Σ	C_∞v
101	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
102	HSe	Selenium monohydride	²Π	C_∞v
103	HSe^-	selenium monohydride anion	¹Σ	C_∞v
104	HSe⁺	selenium monohydride cation	³Σ	C_∞v
105	H₂O	Water	¹A₁	C_2v
106	H₂O^-	water anion	²A₁	C_2v
107	H₂O^-	water anion	²A^'	C_s
108	H₂O⁺	water cation	²B₁	C_2v
109	HDO	Water-d1	¹A₁	C_2v
110	H₂S	Hydrogen sulfide	¹A₁	C_2v
111	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
112	H₂Se	Hydrogen selenide	¹A₁	C_2v
113	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
114	H₃O⁺	hydronium cation	¹A₁	C_3v
115	H₃S⁺	Sulfonium cation	¹A₁	C_3v
116	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
117	F	Fluorine atom	²P	K_h
118	F^-	Fluorine atom anion	¹S	K_h
119	F⁺	Fluorine atom cation	³S	K_h
120	F⁺	Fluorine atom cation	¹D	K_h
121	Cl	Chlorine atom	²P	K_h
122	Cl^-	Chlorine atom anion	¹S	K_h
123	Cl⁺	Chlorine atom cation	³P	K_h
124	Cl⁺	Chlorine atom cation	¹D	K_h
125	Br	Bromine atom	²P	K_h
126	Br^-	Bromine atom anion	¹S	K_h
127	Br⁺	Bromine atom cation	³P	K_h
128	HF	Hydrogen fluoride	¹Σ	C_∞v
129	HF^-	hydrogen fluoride anion	²Σ	C_∞v
130	HF⁺	hydrogen fluoride cation	²Π	C_∞v
131	HCl	Hydrogen chloride	¹Σ	C_∞v
132	HCl^-	hydrogen chloride anion	²Σ	C_∞v
133	HCl⁺	hydrogen chloride cation	²Π	C_∞v
134	HBr	hydrogen bromide	¹Σ	C_∞v
135	HBr^-	hydrogen bromide anion	²Σ	C_∞v
136	HBr⁺	hydrogen bromide cation	²Π	C_∞v
137	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
138	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
139	Ne	Neon atom	¹S	K_h
140	Ne	Neon atom
141	Kr	Krypton atom	¹S	K_h
142	Kr⁺	Krypton cation	²P	K_h
143	HeLi⁺	Helium Lithium cation
144	ArH⁺	Argon hydride cation	¹Σ	C_∞v
145	KrH⁺	Protonated Krypton	¹Σ	C_∞v
146	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
147	Ni	Nickel atom	³F	K_h
148	NaLi	lithium sodium	¹Σ	C_∞v
149	Na₂	Sodium diatomic	¹Σ_g	D_∞h
150	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
151	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
152	NaK⁺	Sodium Potassium diatomic cation		1
153	BeMg	Beryllium Magnesium	¹Σ	C_∞v
154	LiAl	Lithium Aluminum
155	NaAl	Sodium aluminum	¹Σ	C_∞v
156	B₂⁺	Boron diatomic cation	²Π	D_∞h
157	BAl	Boron Aluminum	³Σ	C_∞v
158	BGa	Boron Gallium	³Σ	C_∞v
159	AlGa	Aluminum Gallium	³Σ	C_∞v
160	AlGa	Aluminum Gallium	¹Σ	C_∞v
161	HBBH	Diborane(2)	³Σ_G	D_∞h
162	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
163	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
164	B₂H₆	Diborane	¹A_g	D_2h
165	B₂H₆⁺	Diborane cation
166	CaC	Calcium monocarbide
167	BSi	Boron silicide	⁴Σ	C_∞v
168	BSi	Boron silicide	²Σ	C_∞v
169	GeC	Germanium monocarbide	¹Σ	C_∞v
170	SiGe	Silicon Germanium
171	SiGe	Silicon Germanium
172	C₂H	Ethynyl radical	²Σ	C_∞v
173	C₂H^-	Ethynyl anion	¹Σ	C_∞v
174	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
175	C₂H₂⁺	acetylene cation
176	H₂CC^-	vinylidene anion
177	HCCH^-	acetylene anion
178	HCCH^-	acetylene anion
179	Si₂H₂	disilyne
180	Si₂H₂	disilyne
181	Si₂H₂	disilyne
182	CH₃Li	methyl lithium	¹A₁	C_3v
183	CH₂BH	methyleneborane	¹A₁	C_2v
184	C₂H₃	vinyl	²A^'	C_s
185	C₂H₃^-	vinyl anion	¹A^'	C_s
186	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
187	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
188	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
189	C₂H₄⁺	Ethylene cation	²B₃	D₂
190	Si₂H₄	Disilene
191	Si₂H₄	Disilene
192	Si₂H₄	Disilene
193	CH₃BH₂	methylborane	¹A^'	C_s
194	C₂H₅	Ethyl radical	²A^'	C_s
195	C₂H₆	Ethane	¹A_1g	D_3d
196	C₂H₆⁺	ethane cation	²B_g	C_2h
197	C₂H₆⁺	ethane cation	²A_1g	D_3d
198	Si₂H₆	disilane	¹E_u	D_3d
199	LiN	Lithium Nitride	³Σ	C_∞v
200	LiP	Lithium monophosphide
201	LiP	Lithium monophosphide
202	MgN	Magnesium Nitride
203	MgN	Magnesium Nitride
204	BP	Boron monophosphide	³Π	C_∞v
205	BP	Boron monophosphide	¹Σ	C_∞v
206	GaP	Gallium monophosphide	³Σ	C_∞v
207	GaP	Gallium monophosphide	¹Σ	C_∞v
208	GaAs	Gallium arsenide	³Π
209	GaAs	Gallium arsenide	¹Σ
210	CN	Cyano radical	²Σ	C_∞v
211	SiP	Silicon monophosphide	²Π	C_∞v
212	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
213	N₂	Nitrogen diatomic
214	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
215	PN	Phosphorus mononitride	¹Σ	C_∞v
216	HCN	Hydrogen cyanide	¹Σ	C_∞v
217	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
218	HNC⁺	hydrogen isocyanide cation
219	HCP⁺	Phosphaethyne cation
220	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
221	LiNH₂	lithium amide
222	HBNH	Boranimine	¹Σ	C_∞v
223	H₂NN	Isodiazene
224	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
225	N₂H₂⁺	trans-diazene cation
226	CH₂NH	Methanimine	¹A^'	C_s
227	CH₂NH⁺	Methanimine cation
228	CHNH₂	aminomethylene
229	CHNH₂⁺	Aminocarbene cation
230	BH₂NH₂	Boranamine
231	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
232	N₂H₄	Hydrazine	¹A	C₂
233	CH₃NH₂	methyl amine	¹A^'	C_s
234	SiH₃NH₂	Silane, amino
235	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
236	BH₃PH₃	borane phosphine
237	BH₃NH₃	borane ammonia	¹A₁	C_3v
238	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
239	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
240	N₂H₇⁺	ammonia ammonium dimer
241	LiSe	Lithium monoselenide
242	CaO	Calcium monoxide	¹Σ	C_∞v
243	MgS⁺	magnesium sulfide cation	²Π	C_∞v
244	CaS	Calcium sulfide	¹Σ	C_∞v
245	BO	boron monoxide	²Σ	C_∞v
246	GaO	Gallium monoxide	²Σ	C_∞v
247	GaS	Gallium monosulfide
248	CO	Carbon monoxide	¹Σ	C_∞v
249	CO^-	carbon monoxide anion	²Π	C_∞v
250	CO⁺	carbon monoxide cation	²Σ	C_∞v
251	SiO	Silicon monoxide	¹Σ	C_∞v
252	SiS	silicon monosulfide	¹Σ	C_∞v
253	CSe	Carbon monoselenide	¹Σ	C_∞v
254	GeO	Germanium monoxide	¹Σ	C_∞v
255	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
256	GeS	Germanium monosulfide	¹Σ	C_∞v
257	SiSe	Silicon Monoselenide
258	SiSe⁺	Silicon Monoselenide cation
259	GeSe	Germanium monoselenide
260	NO	Nitric oxide	²Π	C_∞v
261	NO^-	nitric oxide anion	³Σ	C_∞v
262	NO⁺	nitric oxide cation	¹Σ	C_∞v
263	NS	Mononitrogen monosulfide	²Π	C_∞v
264	PO	Phosphorus monoxide	²Π	C_∞v
265	PS	phosphorus sulfide	²Σ	C_∞v
266	NSe	Nitrogen monoselenide	²Π	C_∞v
267	AsS	Arsenic monosulfide	²Π	C_∞v
268	PSe	Phosphorus monoselenide	²Π	C_∞v
269	AsSe	Arsenic monoselenide	²Π	C_∞v
270	O₂^-	oxygen diatomic anion	²Π	D_∞h
271	SO	Sulfur monoxide	³Σ	C_∞v
272	SO	Sulfur monoxide	¹Σ	C_∞v
273	SO⁺	sulfur monoxide cation	²Π	C_∞v
274	S₂	Sulfur diatomic	³Σ_g	D_∞h
275	SeO	Selenium monoxide	³Σ	C_∞v
276	Se₂	Selenium diatomic	³Σ_g	D_∞h
277	LiOH	lithium hydroxide	¹Σ	C_∞v
278	KOH	Potassium hydroxide	¹Σ	C_∞v
279	BeOH	beryllium monohydroxide	²A^'	C_s
280	HBO	Boron hydride oxide	¹Σ	C_∞v
281	HBS	hydrogen boron sulfide	¹Σ	C_∞v
282	COH	Hydroxymethylidyne
283	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
284	HCO	Formyl radical	²A^'	C_s
285	HCO^-	formyl anion	¹A^'	C_s
286	HCO⁺	Formyl cation	¹Σ	C_∞v
287	HNO	Nitrosyl hydride	¹A^'	C_s
288	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
289	NOH	Hydroxyimidogen	³A^"	C_s
290	NOH⁺	O-protonated nitric oxide	²A^'	C_s
291	HO₂⁺	Hydroperoxy cation	³A^"	C_s
292	HSO⁺	Sulfur Monoxide, S-protonated
293	SOH	Sulfur Hydroxide
294	SOH⁺	Sulfur Monoxide, protonated
295	H₂CO^-	formaldehyde anion	²A^'	C_s
296	H₂CO^-	formaldehyde anion
297	H₂CO⁺	formaldehyde cation	²B₂	C_2v
298	H₂CS	Thioformaldehyde	¹A₁	C_2v
299	H₂CS^-	thioformaldehyde anion
300	H₂CS^-	thioformaldehyde anion
301	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
302	H₂CSe	Selenoformaldehyde
303	H₂NO	nitroxide	²B₁	C_2v
304	H₂NO	nitroxide	²A^'	C_s
305	H₂O₂	Hydrogen peroxide	¹A	C₂
306	H₂OO	water oxide
307	HOSH	hydrogen thioperoxide
308	H₂S₂	Disulfane	¹A	C₂
309	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
310	H₂Se₂	hydrogen diselenide
311	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
312	CH₃O^-	methoxy anion	¹A₁	C_3v
313	CH₃O⁺	Methoxy cation	³A₁	C_3v
314	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
315	NH₂OH	hydroxylamine	¹A^'	C_s
316	NH₂OH⁺	Hydroxylamine cation
317	NH₂SH	Thiohydroxylamine
318	NH₂SH	Thiohydroxylamine
319	NH₃S	sulfidoazane
320	CH₃OH	Methyl alcohol	¹A^'	C_s
321	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
322	CH₃SH	Methanethiol	¹A^'	C_s
323	CH₃SH⁺	Methanethiol cation	²A^"	C_s
324	SiH₃OH	silanol
325	NH₂OH₂⁺	protonated hydroxylamine
326	NH₃OH⁺	N-protonated hydroxylamine
327	H₂OH₂O	water dimer	¹A^'	C_s
328	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
329	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
330	LiF	lithium fluoride	¹Σ	C_∞v
331	LiCl	lithium chloride	¹Σ	C_∞v
332	LiCl⁺	lithium chloride cation	²Π	C_∞v
333	NaF⁺	sodium fluoride cation	²Σ	C_∞v
334	LiBr	Lithium Bromide	¹Σ	C_∞v
335	LiF⁺	lithium fluoride cation	²Π	C_∞v
336	TiCl	Titanium Monochloride	⁴Σ	C_∞v
337	ZnF	Zinc monofluoride	²Σ	C_∞v
338	CaBr	Calcium monobromide
339	BF	Boron monofluoride	¹Σ	C_∞v
340	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
341	GaF	Gallium monofluoride	¹Σ	C_∞v
342	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
343	AlBr	Aluminum monobromide
344	GaCl	Gallium monochloride	¹Σ_G	C_∞v
345	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
346	GaBr	Gallium monobromide
347	CF	Fluoromethylidyne	²Π	C_∞v
348	SiF	silicon monofluoride	²Π	C_∞v
349	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
350	SiCl	Clorosilylidyne	²Π	C_∞v
351	CBr	Carbon monobromide	²Π	C_∞v
352	GeF	Germanium monofluoride	²Π	C_∞v
353	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
354	GeCl	Germanium monochloride	²Π	C_∞v
355	GeCl⁺	Germanium monochloride cation
356	SiBr	Silicon monobromide	²Π	C_∞v
357	SiBr⁺	Silicon monobromide cation
358	NCl	nitrogen monochloride	³Σ	C_∞v
359	AsCl	Arsenic monochloride	³Σ	C_∞v
360	PBr	Phosphorus monobromide
361	FO	Oxygen monofluoride	²Π	C_∞v
362	ClO	Monochlorine monoxide	²Π	C_∞v
363	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
364	SF	Monosulfur monofluoride	²Π	C_∞v
365	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
366	SCl	sulfur monochloride	²Π	C_∞v
367	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
368	BrO	Bromine monoxide	²Π	C_∞v
369	BrO⁺	Bromine monoxide cation
370	SBr	Sulfur monobromide radical
371	SBr⁺	Sulfur monobromide cation
372	SeBr	Selenium monobromide
373	BrCl	Bromine monochloride	¹Σ	C_∞v
374	F₂	Fluorine diatomic	¹Σ_g	D_∞h
375	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
376	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
377	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
378	ClF⁺	clorine monofluoride cation	²Π	C_∞v
379	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
380	BrF	Bromine monofluoride	¹Σ	C_∞v
381	Br₂	Bromine diatomic	¹Σ_g	D_∞h
382	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
383	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
384	HCF	Fluoromethylene	¹A^'	C_s
385	HCF	Fluoromethylene	³A^"	C_s
386	HSiF	fluorosilylene
387	HSiCl	Chlorosilylene
388	HSiBr	monobromosilylene
389	HOF	Hypofluorous acid	¹A^'	C_s
390	HOCl	hypochlorous acid	¹A^'	C_s
391	HOCl⁺	hypochlorous acid cation
392	F₂H⁺	Fluorine, protonated	¹A^'	C_s
393	ClFH⁺	Chlorine fluoride, F-protonated
394	FClH⁺	Chlorine fluoride, Cl-protonated
395	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
396	CH₂Br	bromomethyl radical
397	CH₂F	fluoromethyl radical	²A	C_s
398	CH₂F⁺	fluoromethyl cation
399	CH₂Cl⁺	chloromethyl cation
400	CH₂Cl	chloromethyl radical	²A^'	C_s
401	CH₂Cl	chloromethyl radical	²B₁	C_2v
402	NH₂Cl	chloramine	¹A^'	C_s
403	CH₃F⁺	methyl fluoride cation
404	CH₃F	Methyl fluoride	¹A₁	C_3v
405	CH₃Cl	Methyl chloride	¹A₁	C_3v
406	CH₃Cl⁺	Methyl chloride cation
407	SiH₃F	monofluorosilane	¹A₁	C_3v
408	SiH₃Cl	chlorosilane	¹A₁	C₁
409	CH₃Br	methyl bromide	¹A₁	C_3v
410	GeH₃F	monofluorogermane
411	GeH₃Cl	monochlorogermane
412	SiH₃Br	bromosilane	¹A₁	C_3v
413	NH₃Cl⁺	protonated monochloroammonia
414	CH₃ClH⁺	methyl chloride, protonated
415	NH₄Cl	Ammonium chloride
416	LiNe⁺	Lithium Neon cation
417	Ar₂	Argon diatomic	¹S_g	D_∞h
418	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
419	C₃	carbon trimer	¹Σ_g	D_∞h
420	C₃	carbon trimer	¹A₁	C_2v
421	SiC₂	Silicon dicarbide
422	C₃H₄	cyclopropene	¹A₁	C_2v
423	CH₂CCH₂	allene	¹A₁	D_2d
424	CH₃CCH	propyne	¹A^'	C_3v
425	CH₂CHCH₃	Propene	¹A^'	C_s
426	C₃H₇	n-Propyl radical	²A^"	C₁
427	C₃H₇⁺	cyclopropane, protonated
428	CH₃CHCH₃	Isopropyl radical	²A	C₂
429	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
430	CH₃CHCH₃⁺	Isopropyl cation
431	C₃H₈	Propane	¹A₁	C_2v
432	Si₃H₈	trisilane
433	LiCN	lithium cyanide	¹Σ	C*V LiCN
434	KCN	Potassium cyanide	¹Σ	C_∞v
435	KCN	Potassium cyanide	¹Σ	C_∞v
436	KCN	Potassium cyanide	¹A^'	C_s
437	ZnCN	Zinc monocyanide	²Σ	C_∞v
438	ZnNC	Zinc isocyanide	²Σ	C_∞v
439	AlCN	Aluminum monocyanide
440	AlNC	Aluminum isocyanide
441	CNN	Diazocarbene
442	N₃	azide radical	²Π_g	D_∞h
443	N₃⁺	azide cation	³Σ_g	D_∞h
444	N₃⁺	azide cation	³Σ	C_∞v
445	HCNN	diazomethyl radical
446	HN₃	hydrogen azide	¹A^'	C_s
447	HN₃⁺	Hydrazoic acid cation
448	HNCNH	diiminomethane	¹A	C₂
449	HNNNH⁺	1,2-Triazadienium
450	NH₂NN⁺	hydrazoic acid, protonated
451	CH₃CN	Acetonitrile	¹A₁	C_3v
452	CH₃CN^-	acetonitrile anion	²E	C_3v
453	CH₃CN^-	acetonitrile anion	²A^'	C_s
454	CHNCH₂	2H-Azirine
455	CHNHCH	1H-Azirine
456	H₂CCNH	Ethenimine
457	H₂CNCH	methyleneaminomethylene
458	HCCNH₂	Ethynamine
459	HCNCH₂⁺	2H-Azirine cation
460	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
461	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
462	NH₂CNH⁺	cyanamide, cn protonated
463	NH₃CN⁺	cyanamide, amine protonated
464	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
465	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
466	CH₃CH₂NH₂	Ethylamine
467	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
468	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
469	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
470	Li₂O	dilithium oxide	¹Σ_g	D_∞h
471	Na₂O	disodium monoxide	¹Σ_g	Linear
472	Na₂O	disodium monoxide	¹A₁	C_2v
473	Na₂S	Sodium sulfide
474	Na₂S	Sodium sulfide
475	LiO₂	Lithium dioxide
476	NaO₂	Sodium superoxide
477	NCO	isocyanato radical	²Π	C_∞v
478	N₂O	Nitrous oxide	¹Σ	C_∞v
479	N₂O^-	Nitrous oxide anion	²A^'	C_s
480	OCS	Carbonyl sulfide	¹Σ	C_∞v
481	CS₂	Carbon disulfide	¹Σ_g	D_∞h
482	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
483	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
484	OCSe	Carbonyl selenide	¹Σ	C_∞v
485	SCSe	Carbon sulfide selenide
486	NO₂	Nitrogen dioxide	²A₁	C_2v
487	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
488	NSO	sulfinyl amidogen
489	SNO	Nitrogen oxide sulfide
490	O₃	Ozone	¹A₁	C_s
491	SO₂	Sulfur dioxide	¹A₁	C_2v
492	SSO	Disulfur monoxide	¹A^'	C_s
493	S₃	Sulfur trimer	¹A₁	C_2v
494	S₃	Sulfur trimer
495	SeO₂	Selenium dioxide	¹A₁	C_2v
496	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
497	HCCO	ketenyl radical	²Π	C_∞v
498	HCCO	ketenyl radical	²A^"	C_s
499	HCNO	fulminic acid	¹Σ	C_∞v
500	HNCS	Isothiocyanic acid

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

Potassium atom

²S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Al^-

Aluminum atom anion

³P

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

Boron monohydride

³Π

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

GeH₂

germylene

¹A₁

C_2v

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

SiH₄⁺

Silane cation

²B₁

C_2v

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

Imidogen

¹Δ⁺

C_∞v

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

AsH₄⁺

Arsonium

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

Oxygen atom

³S

K_h

Sulfur atom

³P

K_h

Sulfur atom

S^-

Sulfur atom anion

²P

K_h

S⁺

Sulfur atom cation

⁴S

K_h

Selenium atom

³P

K_h

Se^-

Selenium atom anion

²P

K_h

Se⁺

Selenium atom cation

⁴S

K_h

Hydroxyl radical

²Π

C_∞v

OH^-

hydroxide anion

¹Σ

C_∞v

OH⁺

hydoxyl cation

³Σ

C_∞v

HS^-

mercapto anion

¹Σ

C_∞v

HS⁺

sulfur monohydride cation

³Σ

C_∞v

100

CrH

Chromium hydride

⁶Σ

C_∞v

101

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

102

HSe

Selenium monohydride

²Π

C_∞v

103

HSe^-

selenium monohydride anion

¹Σ

C_∞v

104

HSe⁺

selenium monohydride cation

³Σ

C_∞v

105

H₂O

Water

¹A₁

C_2v

106

H₂O^-

water anion

²A₁

C_2v

107

H₂O^-

water anion

²A^'

C_s

108

H₂O⁺

water cation

²B₁

C_2v

109

HDO

Water-d1

¹A₁

C_2v

110

H₂S

Hydrogen sulfide

¹A₁

C_2v

111

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

112

H₂Se

Hydrogen selenide

¹A₁

C_2v

113

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

114

H₃O⁺

hydronium cation

¹A₁

C_3v

115

H₃S⁺

Sulfonium cation

¹A₁

C_3v

116

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

117

Fluorine atom

²P

K_h

118

F^-

Fluorine atom anion

¹S

K_h

119

F⁺

Fluorine atom cation

³S

K_h

120

F⁺

Fluorine atom cation

¹D

K_h

121

Chlorine atom

²P

K_h

122

Cl^-

Chlorine atom anion

¹S

K_h

123

Cl⁺

Chlorine atom cation

³P

K_h

124

Cl⁺

Chlorine atom cation

¹D

K_h

125

Bromine atom

²P

K_h

126

Br^-

Bromine atom anion

¹S

K_h

127

Br⁺

Bromine atom cation

³P

K_h

128

Hydrogen fluoride

¹Σ

C_∞v

129

HF^-

hydrogen fluoride anion

²Σ

C_∞v

130

HF⁺

hydrogen fluoride cation

²Π

C_∞v

131

HCl

Hydrogen chloride

¹Σ

C_∞v

132

HCl^-

hydrogen chloride anion

²Σ

C_∞v

133

HCl⁺

hydrogen chloride cation

²Π

C_∞v

134

HBr

hydrogen bromide

¹Σ

C_∞v

135

HBr^-

hydrogen bromide anion

²Σ

C_∞v

136

HBr⁺

hydrogen bromide cation

²Π

C_∞v

137

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

138

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

139

Neon atom

¹S

K_h

140

Neon atom

141

Krypton atom

¹S

K_h

142

Kr⁺

Krypton cation

²P

K_h

143

HeLi⁺

Helium Lithium cation

144

ArH⁺

Argon hydride cation

¹Σ

C_∞v

145

KrH⁺

Protonated Krypton

¹Σ

C_∞v

146

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

147

Nickel atom

³F

K_h

148

NaLi

lithium sodium

¹Σ

C_∞v

149

Na₂

Sodium diatomic

¹Σ_g

D_∞h

150

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

151

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

152

NaK⁺

Sodium Potassium diatomic cation

153

BeMg

Beryllium Magnesium

¹Σ

C_∞v

154

LiAl

Lithium Aluminum

155

NaAl

Sodium aluminum

¹Σ

C_∞v

156

B₂⁺

Boron diatomic cation

²Π

D_∞h

157

BAl

Boron Aluminum

³Σ

C_∞v

158

BGa

Boron Gallium

³Σ

C_∞v

159

AlGa

Aluminum Gallium

³Σ

C_∞v

160

AlGa

Aluminum Gallium

¹Σ

C_∞v

161

HBBH

Diborane(2)

³Σ_G

D_∞h

162

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

163

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

164

B₂H₆

Diborane

¹A_g

D_2h

165

B₂H₆⁺

Diborane cation

166

CaC

Calcium monocarbide

167

BSi

Boron silicide

⁴Σ

C_∞v

168

BSi

Boron silicide

²Σ

C_∞v

169

GeC

Germanium monocarbide

¹Σ

C_∞v

170

SiGe

Silicon Germanium

171

SiGe

Silicon Germanium

172

C₂H

Ethynyl radical

²Σ

C_∞v

173

C₂H^-

Ethynyl anion

¹Σ

C_∞v

174

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

175

C₂H₂⁺

acetylene cation

176

H₂CC^-

vinylidene anion

177

HCCH^-

acetylene anion

178

HCCH^-

acetylene anion

179

Si₂H₂

disilyne

180

Si₂H₂

disilyne

181

Si₂H₂

disilyne

182

CH₃Li

methyl lithium

¹A₁

C_3v

183

CH₂BH

methyleneborane

¹A₁

C_2v

184

C₂H₃

vinyl

²A^'

C_s

185

C₂H₃^-

vinyl anion

¹A^'

C_s

186

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

187

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

188

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

189

C₂H₄⁺

Ethylene cation

²B₃

D₂

190

Si₂H₄

Disilene

191

Si₂H₄

Disilene

192

Si₂H₄

Disilene

193

CH₃BH₂

methylborane

¹A^'

C_s

194

C₂H₅

Ethyl radical

²A^'

C_s

195

C₂H₆

Ethane

¹A_1g

D_3d

196

C₂H₆⁺

ethane cation

²B_g

C_2h

197

C₂H₆⁺

ethane cation

²A_1g

D_3d

198

Si₂H₆

disilane

¹E_u

D_3d

199

LiN

Lithium Nitride

³Σ

C_∞v

200

LiP

Lithium monophosphide

201

LiP

Lithium monophosphide

202

MgN

Magnesium Nitride

203

MgN

Magnesium Nitride

204

Boron monophosphide

³Π

C_∞v

205

Boron monophosphide

¹Σ

C_∞v

206

GaP

Gallium monophosphide

³Σ

C_∞v

207

GaP

Gallium monophosphide

¹Σ

C_∞v

208

GaAs

Gallium arsenide

³Π

209

GaAs

Gallium arsenide

¹Σ

210

Cyano radical

²Σ

C_∞v

211

SiP

Silicon monophosphide

²Π

C_∞v

212

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

213

N₂

Nitrogen diatomic

214

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

215

Phosphorus mononitride

¹Σ

C_∞v

216

HCN

Hydrogen cyanide

¹Σ

C_∞v

217

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

218

HNC⁺

hydrogen isocyanide cation

219

HCP⁺

Phosphaethyne cation

220

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

221

LiNH₂

lithium amide

222

HBNH

Boranimine

¹Σ

C_∞v

223

H₂NN

Isodiazene

224

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

225

N₂H₂⁺

trans-diazene cation

226

CH₂NH

Methanimine

¹A^'

C_s

227

CH₂NH⁺

Methanimine cation

228

CHNH₂

aminomethylene

229

CHNH₂⁺

Aminocarbene cation

230

BH₂NH₂

Boranamine

231

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

232

N₂H₄

Hydrazine

¹A

C₂

233

CH₃NH₂

methyl amine

¹A^'

C_s

234

SiH₃NH₂

Silane, amino

235

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

236

BH₃PH₃

borane phosphine

237

BH₃NH₃

borane ammonia

¹A₁

C_3v

238

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

239

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

240

N₂H₇⁺

ammonia ammonium dimer

241

LiSe

Lithium monoselenide

242

CaO

Calcium monoxide

¹Σ

C_∞v

243

MgS⁺

magnesium sulfide cation

²Π

C_∞v

244

CaS

Calcium sulfide

¹Σ

C_∞v

245

boron monoxide

²Σ

C_∞v

246

GaO

Gallium monoxide

²Σ

C_∞v

247

GaS

Gallium monosulfide

248

Carbon monoxide

¹Σ

C_∞v

249

CO^-

carbon monoxide anion

²Π

C_∞v

250

CO⁺

carbon monoxide cation

²Σ

C_∞v

251

SiO

Silicon monoxide

¹Σ

C_∞v

252

SiS

silicon monosulfide

¹Σ

C_∞v

253

CSe

Carbon monoselenide

¹Σ

C_∞v

254

GeO

Germanium monoxide

¹Σ

C_∞v

255

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

256

GeS

Germanium monosulfide

¹Σ

C_∞v

257

SiSe

Silicon Monoselenide

258

SiSe⁺

Silicon Monoselenide cation

259

GeSe

Germanium monoselenide

260

Nitric oxide

²Π

C_∞v

261

NO^-

nitric oxide anion

³Σ

C_∞v

262

NO⁺

nitric oxide cation

¹Σ

C_∞v

263

Mononitrogen monosulfide

²Π

C_∞v

264

Phosphorus monoxide

²Π

C_∞v

265

phosphorus sulfide

²Σ

C_∞v

266

NSe

Nitrogen monoselenide

²Π

C_∞v

267

AsS

Arsenic monosulfide

²Π

C_∞v

268

PSe

Phosphorus monoselenide

²Π

C_∞v

269

AsSe

Arsenic monoselenide

²Π

C_∞v

270

O₂^-

oxygen diatomic anion

²Π

D_∞h

271

Sulfur monoxide

³Σ

C_∞v

272

Sulfur monoxide

¹Σ

C_∞v

273

SO⁺

sulfur monoxide cation

²Π

C_∞v

274

S₂

Sulfur diatomic

³Σ_g

D_∞h

275

SeO

Selenium monoxide

³Σ

C_∞v

276

Se₂

Selenium diatomic

³Σ_g

D_∞h

277

LiOH

lithium hydroxide

¹Σ

C_∞v

278

KOH

Potassium hydroxide

¹Σ

C_∞v

279

BeOH

beryllium monohydroxide

²A^'

C_s

280

HBO

Boron hydride oxide

¹Σ

C_∞v

281

HBS

hydrogen boron sulfide

¹Σ

C_∞v

282

COH

Hydroxymethylidyne

283

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

284

HCO

Formyl radical

²A^'

C_s

285

HCO^-

formyl anion

¹A^'

C_s

286

HCO⁺

Formyl cation

¹Σ

C_∞v

287

HNO

Nitrosyl hydride

¹A^'

C_s

288

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

289

NOH

Hydroxyimidogen

³A^"

C_s

290

NOH⁺

O-protonated nitric oxide

²A^'

C_s

291

HO₂⁺

Hydroperoxy cation

³A^"

C_s

292

HSO⁺

Sulfur Monoxide, S-protonated

293

SOH

Sulfur Hydroxide

294

SOH⁺

Sulfur Monoxide, protonated

295

H₂CO^-

formaldehyde anion

²A^'

C_s

296

H₂CO^-

formaldehyde anion

297

H₂CO⁺

formaldehyde cation

²B₂

C_2v

298

H₂CS

Thioformaldehyde

¹A₁

C_2v

299

H₂CS^-

thioformaldehyde anion

300

H₂CS^-

thioformaldehyde anion

301

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

302

H₂CSe

Selenoformaldehyde

303

H₂NO

nitroxide

²B₁

C_2v

304

H₂NO

nitroxide

²A^'

C_s

305

H₂O₂

Hydrogen peroxide

¹A

C₂

306

H₂OO

water oxide

307

HOSH

hydrogen thioperoxide

308

H₂S₂

Disulfane

¹A

C₂

309

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

310

H₂Se₂

hydrogen diselenide

311

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

312

CH₃O^-

methoxy anion

¹A₁

C_3v

313

CH₃O⁺

Methoxy cation

³A₁

C_3v

314

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

315

NH₂OH

hydroxylamine

¹A^'

C_s

316

NH₂OH⁺

Hydroxylamine cation

317

NH₂SH

Thiohydroxylamine

318

NH₂SH

Thiohydroxylamine

319

NH₃S

sulfidoazane

320

CH₃OH

Methyl alcohol

¹A^'

C_s

321

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

322

CH₃SH

Methanethiol

¹A^'

C_s

323

CH₃SH⁺

Methanethiol cation

²A^"

C_s

324

SiH₃OH

silanol

325

NH₂OH₂⁺

protonated hydroxylamine

326

NH₃OH⁺

N-protonated hydroxylamine

327

H₂OH₂O

water dimer

¹A^'

C_s

328

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

329

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

330

LiF

lithium fluoride

¹Σ

C_∞v

331

LiCl

lithium chloride

¹Σ

C_∞v

332

LiCl⁺

lithium chloride cation

²Π

C_∞v

333

NaF⁺

sodium fluoride cation

²Σ

C_∞v

334

LiBr

Lithium Bromide

¹Σ

C_∞v

335

LiF⁺

lithium fluoride cation

²Π

C_∞v

336

TiCl

Titanium Monochloride

⁴Σ

C_∞v

337

ZnF

Zinc monofluoride

²Σ

C_∞v

338

CaBr

Calcium monobromide

339

Boron monofluoride

¹Σ

C_∞v

340

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

341

GaF

Gallium monofluoride

¹Σ

C_∞v

342

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

343

AlBr

Aluminum monobromide

344

GaCl

Gallium monochloride

¹Σ_G

C_∞v

345

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

346

GaBr

Gallium monobromide

347

Fluoromethylidyne

²Π

C_∞v

348

SiF

silicon monofluoride

²Π

C_∞v

349

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

350

SiCl

Clorosilylidyne

²Π

C_∞v

351

CBr

Carbon monobromide

²Π

C_∞v

352

GeF

Germanium monofluoride

²Π

C_∞v

353

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

354

GeCl

Germanium monochloride

²Π

C_∞v

355

GeCl⁺

Germanium monochloride cation

356

SiBr

Silicon monobromide

²Π

C_∞v

357

SiBr⁺

Silicon monobromide cation

358

NCl

nitrogen monochloride

³Σ

C_∞v

359

AsCl

Arsenic monochloride

³Σ

C_∞v

360

PBr

Phosphorus monobromide

361

Oxygen monofluoride

²Π

C_∞v

362

ClO

Monochlorine monoxide

²Π

C_∞v

363

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

364

Monosulfur monofluoride

²Π

C_∞v

365

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

366

SCl

sulfur monochloride

²Π

C_∞v

367

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

368

BrO

Bromine monoxide

²Π

C_∞v

369

BrO⁺

Bromine monoxide cation

370

SBr

Sulfur monobromide radical

371

SBr⁺

Sulfur monobromide cation

372

SeBr

Selenium monobromide

373

BrCl

Bromine monochloride

¹Σ

C_∞v

374

F₂

Fluorine diatomic

¹Σ_g

D_∞h

375

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

376

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

377

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

378

ClF⁺

clorine monofluoride cation

²Π

C_∞v

379

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

380

BrF

Bromine monofluoride

¹Σ

C_∞v

381

Br₂

Bromine diatomic

¹Σ_g

D_∞h

382

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

383

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

384

HCF

Fluoromethylene

¹A^'

C_s

385

HCF

Fluoromethylene

³A^"

C_s

386

HSiF

fluorosilylene

387

HSiCl

Chlorosilylene

388

HSiBr

monobromosilylene

389

HOF

Hypofluorous acid

¹A^'

C_s

390

HOCl

hypochlorous acid

¹A^'

C_s

391

HOCl⁺

hypochlorous acid cation

392

F₂H⁺

Fluorine, protonated

¹A^'

C_s

393

ClFH⁺

Chlorine fluoride, F-protonated

394

FClH⁺

Chlorine fluoride, Cl-protonated

395

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

396

CH₂Br

bromomethyl radical

397

CH₂F

fluoromethyl radical

²A

C_s

398

CH₂F⁺

fluoromethyl cation

399

CH₂Cl⁺

chloromethyl cation

400

CH₂Cl

chloromethyl radical

²A^'

C_s

401

CH₂Cl

chloromethyl radical

²B₁

C_2v

402

NH₂Cl

chloramine

¹A^'

C_s

403

CH₃F⁺

methyl fluoride cation

404

CH₃F

Methyl fluoride

¹A₁

C_3v

405

CH₃Cl

Methyl chloride

¹A₁

C_3v

406

CH₃Cl⁺

Methyl chloride cation

407

SiH₃F

monofluorosilane

¹A₁

C_3v

408

SiH₃Cl

chlorosilane

¹A₁

C₁

409

CH₃Br

methyl bromide

¹A₁

C_3v

410

GeH₃F

monofluorogermane

411

GeH₃Cl

monochlorogermane

412

SiH₃Br

bromosilane

¹A₁

C_3v

413

NH₃Cl⁺

protonated monochloroammonia

414

CH₃ClH⁺

methyl chloride, protonated

415

NH₄Cl

Ammonium chloride

416

LiNe⁺

Lithium Neon cation

417

Ar₂

Argon diatomic

¹S_g

D_∞h

418

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

419

C₃

carbon trimer

¹Σ_g

D_∞h

420

C₃

carbon trimer

¹A₁

C_2v

421

SiC₂

Silicon dicarbide

422

C₃H₄

cyclopropene

¹A₁

C_2v

423

CH₂CCH₂

allene

¹A₁

D_2d

424

CH₃CCH

propyne

¹A^'

C_3v

425

CH₂CHCH₃

Propene

¹A^'

C_s

426

C₃H₇

n-Propyl radical

²A^"

C₁

427

C₃H₇⁺

cyclopropane, protonated

428

CH₃CHCH₃

Isopropyl radical

²A

C₂

429

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

430

CH₃CHCH₃⁺

Isopropyl cation

431

C₃H₈

Propane

¹A₁

C_2v

432

Si₃H₈

trisilane

433

LiCN

lithium cyanide

¹Σ

C*V LiCN

434

KCN

Potassium cyanide

¹Σ

C_∞v

435

KCN

Potassium cyanide

¹Σ

C_∞v

436

KCN

Potassium cyanide

¹A^'

C_s

437

ZnCN

Zinc monocyanide

²Σ

C_∞v

438

ZnNC

Zinc isocyanide

²Σ

C_∞v

439

AlCN

Aluminum monocyanide

440

AlNC

Aluminum isocyanide

441

CNN

Diazocarbene

442

N₃

azide radical

²Π_g

D_∞h

443

N₃⁺

azide cation

³Σ_g

D_∞h

444

N₃⁺

azide cation

³Σ

C_∞v

445

HCNN

diazomethyl radical

446

HN₃

hydrogen azide

¹A^'

C_s

447

HN₃⁺

Hydrazoic acid cation

448

HNCNH

diiminomethane

¹A

C₂

449

HNNNH⁺

1,2-Triazadienium

450

NH₂NN⁺

hydrazoic acid, protonated

451

CH₃CN

Acetonitrile

¹A₁

C_3v

452

CH₃CN^-

acetonitrile anion

²E

C_3v

453

CH₃CN^-

acetonitrile anion

²A^'

C_s

454

CHNCH₂

2H-Azirine

455

CHNHCH

1H-Azirine

456

H₂CCNH

Ethenimine

457

H₂CNCH

methyleneaminomethylene

458

HCCNH₂

Ethynamine

459

HCNCH₂⁺

2H-Azirine cation

460

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

461

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

462

NH₂CNH⁺

cyanamide, cn protonated

463

NH₃CN⁺

cyanamide, amine protonated

464

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

465

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

466

CH₃CH₂NH₂

Ethylamine

467

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

468

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

469

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

470

Li₂O

dilithium oxide

¹Σ_g

D_∞h

471

Na₂O

disodium monoxide

¹Σ_g

Linear

472

Na₂O

disodium monoxide

¹A₁

C_2v

473

Na₂S

Sodium sulfide

474

Na₂S

Sodium sulfide

475

LiO₂

Lithium dioxide

476

NaO₂

Sodium superoxide

477

NCO

isocyanato radical

²Π

C_∞v

478

N₂O

Nitrous oxide

¹Σ

C_∞v

479

N₂O^-

Nitrous oxide anion

²A^'

C_s

480

OCS

Carbonyl sulfide

¹Σ

C_∞v

481

CS₂

Carbon disulfide

¹Σ_g

D_∞h

482

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

483

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

484

OCSe

Carbonyl selenide

¹Σ

C_∞v

485

SCSe

Carbon sulfide selenide

486

NO₂

Nitrogen dioxide

²A₁

C_2v

487

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

488

NSO

sulfinyl amidogen

489

SNO

Nitrogen oxide sulfide

490

O₃

Ozone

¹A₁

C_s

491

SO₂

Sulfur dioxide

¹A₁

C_2v

492

SSO

Disulfur monoxide

¹A^'

C_s

493

S₃

Sulfur trimer

¹A₁

C_2v

494

S₃

Sulfur trimer

495

SeO₂

Selenium dioxide

¹A₁

C_2v

496

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

497

HCCO

ketenyl radical

²Π

C_∞v

498

HCCO

ketenyl radical

²A^"

C_s

499

HCNO

fulminic acid

¹Σ

C_∞v

500

HNCS

Isothiocyanic acid

501

HSCN

thiocyanic acid

¹A^'

C_s

502

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

503

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

504

O₃H⁺

protonated ozone

¹A^'

C_s

505

O₃H⁺

protonated ozone

506

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

507

C₂H₂O

Oxirene

¹A₁

C_2v

508

CH₂CO

Ketene

¹A₁

C_2v

509

CH₂CS

Thioketene

510

Be(OH)₂

Beryllium hydroxide

511

Be(OH)₂

Beryllium hydroxide

512

NH₂NO

Nitrosamide

¹A

C₁

513

NH₂NO

Nitrosamide

514

H₂COO

Dioxymethyl radical

²A^'

C_s

515

H₂COO⁺

dioxymethyl cation

²A^'

C_s

516

HCOOH

Formic acid

¹A^'

C_s

517

HCOOH

Formic acid

518

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

519

BH₃CO

Borane carbonyl

¹A₁

C_3v

520

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

521

CH₂COH⁺

ketene, protonated

522

CH₂NOH

formaldoxime

¹A^'

C_s

523

CH₃NO

nitrosomethane

¹A^'

C_s

524

CHONH₂

formamide

¹A^'

Planar

525

CNOH₃

1,2-oxaziridine

¹A

C₁

526

CHSNH₂

thioformamide

527

NHCHSH

Methanimidothioic acid

528

C₂H₄O

Ethylene oxide

¹A₁

C_2v

529

C₂H₄O⁺

ethylene oxide cation

530

CH₃CHO

Acetaldehyde

¹A^'

C_s

531

CH₃CHO⁺

acetaldehyde cation

532

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

533

C₂H₄S

Thiirane

¹A₁

C_2v

534

CH₂CHSH

Ethenethiol

535

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

536

NH₂CHOH⁺

Formamide, O-protonated

537

CH₃SSH

Hydrogen methyl disulfide

538

HSCH₂SH

Methanedithiol

539

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

540

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

541

NH₂CH₂OH

aminomethanol

542

CH₃CH₂SH

ethanethiol

¹A^'

C_s

543

CH₃CH₂SH

ethanethiol

¹A

C₁

544

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

545

CH₃SCH₃⁺

dimethyl sulfide cation

546

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

547

CuF₂

Copper difluoride

²Π_g

D_∞h

548

CNF

iso cyanogen fluoride

¹Σ

C_∞v

549

BrCN

Cyanogen bromide

¹Σ

C_∞v

550

FBO

Boron monofluoride monoxide

551

BeBr₂

Beryllium bromide

552

CaBr₂

Calcium dibromide

553

BF₂

Boron difluoride radical

²A₁

C_2v

554

FNO

Nitrosyl fluoride

¹A^'

C_s

555

ClNO

Nitrosyl chloride

¹A^'

C_s

556

FNS

Thionitrosyl fluoride

¹A^'

C_s

557

FSN

Thiazyl fluoride

¹A^'

C_s

558

OPCl

Phosphorus oxychloride

559

CF₂

Difluoromethylene

¹A₁

D_∞h

560

CFCl

chlorofluoromethylene

¹A^'

C_s

561

SiF₂

Silicon difluoride

¹A₁

C_2v

562

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

563

GeCl₂

Germanium dichloride

¹A₁

C_2v

564

CBr₂

dibromomethylene

¹A₁

C_2v

565

CBr₂

dibromomethylene

³B₁

C_2v

566

FOO⁺

Fluorine dioxide cation

567

OClO

Chlorine dioxide

²B₁

D_∞h

568

OClO^-

Chlorine dioxide anion

¹A^'

C_s

569

ClSO

Sulfur chloride oxide

²A^"

C_s

570

BrOO

Bromine dioxide

571

OBrO

Bromine dioxide radical

²B₁

C_2v

572

PF₂

Phosphorus difluoride

573

PF₂⁺

Phosphorus difluoride cation

574

FClO

chlorosyl fluoride

¹A^'

C_s

575

ClOF

Chlorine hypofluorite

¹A^'

C_s

576

SF₂

sulfur difluoride

¹A₁

C_2v

577

SeF₂

Selenium difluoride

578

SeCl₂

Selenium Dichloride

579

SBr₂

Sulfur dibromide

580

SeBr₂

Selenium dibromide

581

Br₃^-

tribromide anion

582

SFCl

Sulfur chloride fluoride

583

HCCF

Fluoroacetylene

¹Σ

C_∞v

584

HCCBr

bromoacetylene

¹Σ

C_∞v

585

CHCl₂

dichloromethyl radical

²B₁

C_2v

586

CHCl₂

dichloromethyl radical

²A^'

C_s

587

CHF₂

difluoromethyl radical

²A

C_s

588

CHF₂⁺

difluoromethyl cation

589

CHFCl

Chlorofluoromethyl radical

590

CHFCl⁺

Chlorofluoromethyl cation

591

CHCl₂⁺

dichloromethyl cation

592

CHBr₂

dibromomethyl radical

593

NHF₂

difluoramine

594

NHCl₂

dichloroamine

595

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

596

SiH₂F₂

difluorosilane

597

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

598

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

599

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

600

CH₂Br₂

dibromomethane

¹A₁

C_2v

601

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

602

CH₃MgBr

Methyl Magnesium Bromide

603

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

604

CH₂FOH

fluoromethanol

605

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

606

CHClCH₃

1-chloroethyl radical

²A

C₁

607

C₂H₅Br

Ethyl bromide

¹A^'

C_s

608

C₄

Carbon tetramer

³Σ_g

D_∞h

609

C₄

Carbon tetramer

610

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

611

C₄H₄

Tetrahedrane

612

C₄H₆

1-Methylcyclopropene

¹A

C₁

613

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

614

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

615

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

616

C₂N₂

Cyanogen

¹Σ_g

D_∞h

617

As₄

Arsenic tetramer

¹A₁

T_d

618

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

619

H₂CNCN

cyanamide, methylene

620

HNCCNH

Ethenediimine

621

CH₃N₃

methyl azide

¹A^'

C_s

622

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

623

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

624

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

625

C₂H₅CN

ethyl cyanide

¹A^'

C_s

626

H₂NCHCHNH₂

diaminoethylene

627

H₂NCHCHNH₂

diaminoethylene

628

CH₇N₃

triaminomethane

629

C₄H₈

cyclobutane

¹A₁

D_2d

630

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

631

N(SiH₃)₃

trisilylamine

632

(CH₃)₃NH⁺

protonated trimethyl amine

633

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

634

Li₂O₂

dilithium dioxide

635

Na₂O₂

disodium dioxide

636

K₂O₂

dipotassium dioxide

637

C₃O

Tricarbon monoxide

¹Σ

C_∞v

638

ONNO

NO dimer

¹A_g

trans C2H

639

ONNO

NO dimer

¹A₁

cis C2V

640

ONNO

NO dimer

¹A

C₂

641

S₂N₂

Disulfur dinitride

¹A_G

D_2h

642

CS₃^--

Carbonotrithioate

643

NO₃^-

nitrate anion

¹A₁^'

D_3h

644

SO₃

Sulfur trioxide

¹A₁^'

D_3h

645

SO₃^--

Sulfate dianion

646

S₄

Sulfur tetramer

647

S₄

Sulfur tetramer

648

S₄

Sulfur tetramer

649

HNO₃

Nitric acid

¹A^'

C_s

650

NH₂NO₂

nitramide

¹A^'

C_s

651

C₃H₂O

Propadienal

652

C₃H₂O

Propadienal

653

C₂H₂O₂

Ethanedial

¹A_g

C_2h

654

C₂H₃NO

Nitrosoethylene

655

CH₃NCO

methylisocyante

656

HOCH₂CN

cyanomethanol

657

CH₃NO₂

Methane, nitro-

¹A^'

C_s

658

H₃AlO₃

Aluminum hydroxide

659

CH₂CHCHO

Acrolein

¹A^'

C_s

660

CH₂CHCHO

Acrolein

661

NH₂CONH₂

Urea

¹A₁

C_2v

662

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

663

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

664

CH₂C(OH)NH₂

1-amino vinyl alchohol

665

CH₃C(OH)=NH

Ethaninidic acid

666

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

667

HCONHCH₃

N-methylformamide

¹A^'

CS cis

668

HCONHCH₃

N-methylformamide

¹A^'

CS trans

669

CH₃CSNH₂

Ethanethioamide

670

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

671

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

672

C₃H₅OH

Cyclopropanol

¹A

C₁

673

C₃H₆O

Acetone enol

¹A^'

C_s

674

C₃H₆O

Oxetane

¹A₁

C_2v

675

C₃H₆O

Oxetane

¹A^'

C_s

676

CH₃CH₂CHO

Propanal

¹A^'

C_s

677

CH₃COCH₃

Acetone

³A^"

C_s

678

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

679

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

680

CH₃COHCH₃⁺

acetone, protonated

681

C₃H₇OH

1-Propanol

682

C₃H₇SH

1-Propanethiol

¹A^'

C_s

683

Li₂F₂

Lithium fluoride dimer

684

FNO₂

Nitryl fluoride

¹A₁

C_2v

685

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

686

ClONO

chlorine nitrite

¹A^'

CS cis

687

CF₂O

Carbonic difluoride

¹A₁

C_2v

688

CF₂O⁺

Carbonic difluoride cation

689

BF₃⁺

boron trifluoride cation

690

BClF₂

Chlorodifluoroborane

691

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

692

BCl₃⁺

Boron Trichloride cation

693

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

694

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

695

CF₂Cl

difluorochloromethyl radical

696

SiF₃

Silicon trifluoride radical

²A₁

C_3v

697

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

698

CFCl₂

dichlorofluoromethyl radical

699

CBr₃

tribromomethyl radical

700

ClO₂F

Chloryl fluoride

¹A^'

C_s

701

ClOOCl

Dichlorine dioxide

¹A

C₂

702

SSCl₂

Thiothionyl chloride

703

NF₃

Nitrogen trifluoride

¹A₁

C_3v

704

NCl₃

nitrogen trichloride

¹A₁

C_3v

705

AsCl₃

Arsenous trichloride

¹A₁

C_3v

706

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

707

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

708

ClF₃

Chlorine trifluoride

¹A₁

C_2v

709

HClO₃

Chloric Acid

¹A^'

C_s

710

HClO₃

Chloric Acid

¹A

C₁

711

CHF₃

Methane, trifluoro-

¹A₁

C_3v

712

SiHF₃

trifluorosilane

713

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

714

CHFClBr

fluorochlorobromomethane

¹A

C₁

715

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

716

CHBr₂F

dibromofluoromethane

717

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

718

AsF₃H⁺

Arsenic trifluoride, protonated

719

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

720

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

721

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

722

C₂H₂Br₂

1,1-dibromoethene

723

CHBrCHBr

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

724

CHBrCHBr

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

725

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

726

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

727

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

728

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

729

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

730

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

731

CH₂BrCH₂Cl

1-bromo-2-chloroethane

732

CH₂BrCH₂Cl

1-bromo-2-chloroethane

733

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

734

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

735

CH₂CHCH₂F

Allyl Fluoride

736

CH₂CHCH₂F

Allyl Fluoride

737

CH₃CHCHF

trans-1-Fluoro-1-propene

738

CH₂FCH₂OH

2-fluoroethanol

739

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

740

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

741

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

742

CH₂FCH₂CH₃

1-Fluoropropane

743

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

744

B₅H₉

pentaborane9

745

C₅H₄

pentatetraene

746

C₅H₆

Propellane

¹A₁

D_3h

747

C₅H₈

Bicyclo[1.1.1]pentane

748

CH₃CCCH₂CH₃

2-Pentyne

749

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

750

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

751

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

752

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

753

C₄H₅N

Pyrrole

¹A₁

C_2v

754

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

755

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

756

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

757

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

758

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

759

B₂O₃

diboron trioxide

760

B₂O₃

diboron trioxide

761

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

762

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

763

CHOOCHO

diformyl ether

764

C₃H₃NO

Isoxazole

¹A^'

C_s

765

C₃H₃NS

Thiazole

766

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

767

C₄H₄Se

selenophene

768

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

769

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

770

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

771

CH₂CHSCHCH₂

Divinyl sulfide

772

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

773

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

774

C₄H₈O

Furan, tetrahydro-

¹A

C₂

775

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

776

C₄H₁₀O

Methyl propyl ether

¹A

C₁

777

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

778

C₄H₉SH

1-Butanethiol

779

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

780

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

781

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

782

GeF₄

Germanium tetrafluoride

¹A₁

T_d

783

CBrCl₂F

bromodichlorofluoromethane

784

CBr₂ClF

dibromochlorofluoromethane

785

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

786

CFBr₃

fluorotribromomethane

¹A₁

C_3v

787

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

788

CBr₄

Carbon tetrabromide

¹A₁

T_d

789

SiBr₄

Silicon tetrabromide

¹A₁

T_d

790

GeBr₄

Germanium tetrabromide

791

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

792

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

793

SeF₄

Selenium tetrafluoride

794

SCl₄

Sulfur tetrachloride

795

CH₂ClCCCl

1,3-dichloropropyne

796

CHClCCHCl

1,3-dichloroallene

797

CHCl₂CCH

3,3-dichloropropyne

798

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

799

CHCl₂CHO

dichloroacetaldehyde

800

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

801

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

802

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

803

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

804

CH₂FCH₂CH₂F

1,3-difluoropropane

805

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

806

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

807

C₂H₂N₂O

Furazan

808

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

809

C₆H₆

Prismane

810

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

811

C₆H₆

Benzene

¹A_1g

D_6h

812

C₆H₆

Benzvalene

¹A₁

C_2v

813

C₆H₆

Dewar Benzene

814

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

815

C₆H₆⁺

Benzene cation

816

C₆H₆⁺

Benzene cation

²B_1g

D_2h

817

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

818

C₆H₁₀

3-Hexyne

¹A₁

C_2v

819

C₆H₁₀

3-Hexyne

¹A

C₂

820

N₃P₃

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

821

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

822

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

823

Li₂CO₃

Lithium Carbonate

¹A₁

C_2v

824

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

825

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

826

C₃H₂O₃

vinylene carbonate

827

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

828

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

829

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

830

C₅H₆O

2H-Pyran

831

C₅H₆O

Pentadienal

832

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

833

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

834

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

835

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

836

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

837

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

838

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

839

C₄F₂

difluorobutadiyne

840

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

841

C₂ClF₃

Ethene, chlorotrifluoro-

842

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

843

CFClCClF

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

¹A_G

C_2h

844

CFClCFCl

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

¹A₁

C_2v

845

C₂Br₄

tetrabromoethene

846

SiF₅^-

silicon pentafluoride anion

847

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

848

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

849

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

850

CHFClCHClF

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

¹A_G

C_i

851

CHFClCHFCl

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

¹A

C₂

852

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

853

CHCl₂CHCl₂

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

854

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

855

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

856

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

857

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

858

C₄H₈O₂

Butanoic acid

¹A

C₁

859

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

860

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

861

C₇H₈

Quadricyclane

862

CH(CN)₃

tricyanomethane

863

HN=C=C(CN)₂

Dicyanoketenimine

864

C₅H₄O₂

furfural

¹A^'

OCCO cis

865

C₅H₄O₂

furfural

¹A^'

OCCO trans

866

C₇H₁₀

Norbornene

867

C₆H₁₂O

Oxepane

868

F₂CCCF₂

tetrafluoroallene

869

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

870

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

871

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

872

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

873

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

874

C₈H₁₆

cyclooctane

875

S₄N₄

Tetrasulfur tetranitride

876

C₆H₅CHO

benzaldehyde

¹A^'

C_s

877

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

878

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

879

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

880

C₆H₄Cl₂

1,4-dichlorobenzene

881

C₆H₅NO

nitrosobenzene

¹A^'

C_s

882

C₉H₂₀

Nonane

¹A₁

C_2v

883

C₃F₆

hexafluoropropene

884

C₈H₁₈O

1-Octanol

885

C₁₀H₈

naphthalene

¹A_g

D_2h

886

C₁₀H₁₀

bullvalene

887

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

888

C₁₂H₈

biphenylene

¹A_g

D_2h

889

C₁₂H₁₀

biphenyl

¹A

D₂

890

S₂F₁₀

disulphur decafluoride

891

C₁₃H₁₀

Fluorene

892

C₁₄H₁₄

Bibenzyl

¹A

C₂

893

C₆H₅COC₆H₅

benzophenone

¹A

C₂

894

C₁₉H₁₆

Triphenylmethane

¹A

C₃

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Li	Lithium atom	li
10	Li⁺	Lithium atom cation	li+
11	Na	Sodium atom	na
12	Na^-	Sodium atom anion	na-
13	Na⁺	Sodium atom cation	na+
14	K^-	Potassium atom anion	k-
15	K⁺	Potassium atom cation	k+
16	Cu	Copper atom	cu
17	Cu^-	Copper atom anion	cu-
18	Cu⁺	Copper atom cation	cu+
19	LiH	Lithium Hydride	lih
20	LiH^-	lithium hydride anion	lih-
21	NaH	sodium hydride	nah
22	NaH^-	sodium hydride anion	nah-
23	NaH⁺	sodium hydride cation	nah+
24	KH⁺	Potassium hydrogen cation	kh+
25	CuH	Copper monohydride	cuh
26	Be	Beryllium atom	be
27	Be^-	Beryllium atom anion	be-
28	Be⁺	Beryllium atom cation	be+
29	Mg	Magnesium atom	mg
30	Mg^-	Magnesium atom anion	mg-
31	Mg⁺	Magnesium atom cation	mg+
32	Ca	Calcium atom	ca
33	Ca^-	Calcium atom anion	ca-
34	Ca⁺	Calcium atom cation	ca+
35	Zn	Zinc atom	zn
36	Zn^-	Zinc atom anion	zn-
37	Zn⁺	Zinc atom cation	zn+
38	BeH	beryllium monohydride	beh
39	BeH^-	berylium monohydride anion	beh-
40	BeH⁺	beryllium monohydride cation	beh+
41	MgH^-	magnesium monohydride anion	mgh-
42	MgH⁺	magnesium monohydride cation	mgh+
43	CaH	Calcium monohydride	cah
44	CaH⁺	Calcium monohydride cation	cah+
45	TiH	Titanium monohydride	tih
46	ZnH	Zinc monohydride	znh
47	BeH₂	beryllium dihydride	beh2
48	CaH₂	Calcium Hydride	cah2
49	ZnH₂	Zinc hydride	znh2
50	B	Boron atom	b
51	B^-	Boron atom anion	b-
52	B⁺	Boron atom cation	b+
53	Sc	Scandium atom	sc
54	Sc⁺	Scandium cation	sc+
55	BH^-	boron monohydride anion	bh-
56	BH⁺	boron monohydride cation	bh+
57	AlH	aluminum monohydride	alh
58	AlH^-	aluminum monohydride anion	alh-
59	AlH⁺	aluminum monohydride cation	alh+
60	ScH	Scandium monohydride	sch
61	BH₂	boron dihydride	bh2
62	BH₂^-	boron dihydride anion	bh2-
63	BH₂⁺	Boron dihydride cation	bh2+
64	AlH₂	aluminum dihydride	alh2
65	AlH₂^-	aluminum dihydride anion	alh2-
66	AlH₂⁺	aluminum dihydride cation	alh2+
67	BH₃	boron trihydride	bh3
68	BH₃^-	boron trihydride anion	bh3-
69	AlH₃⁺	aluminum trihydride cation	alh3+
70	GaH₃	Gallium trihydride	gah3
71	AlH₄^-	Aluminum tetrahydride anion	alh4-
72	C^-	Carbon atom anion	c-
73	C⁺	Carbon atom cation	c+
74	Si	Silicon atom	si
75	Si⁺	Silicon atom cation	si+
76	Ti	Titanium atom	ti
77	Ti^-	Titanium atom anion	ti-
78	Ti⁺	Titanium atom cation	ti+
79	Sn	Tin atom	sn
80	Sn⁺	Tin cation	sn+
81	CH^-	methylidyne anion	ch-
82	CH⁺	Methylidyne cation	ch+
83	SiH^-	silicon monohydride anion	sih-
84	SiH₂	silicon dihydride	sih2
85	SiH₂^-	silicon dihydride anion	sih2-
86	SiH₂⁺	silicon dihydride cation	sih2+
87	GeH₂^-	germylene anion	geh2-
88	CH₃^-	methyl anion	ch3-
89	CH₃⁺	methyl cation	ch3+
90	SiH₃^-	Silyl anion	sih3-
91	CD₄	methane-d4	cd4
92	CH₂D₂	methane-d2	ch2d2
93	CH₃D	methane-d	ch3d
94	CH₄⁺	Methane cation	ch4+
95	CHD₃	methane-d3	chd3
96	SnH₄	Stannane	snh4
97	N^-	Nitrogen atom anion	n-
98	N⁺	Nitrogen atom cation	n+
99	P^-	Phosphorus atom anion	p-
100	P⁺	Phosphorus atom cation	p+
101	V	Vanadium atom	v
102	Sb	Antimony atom	sb
103	NH	Imidogen	nh
104	NH^-	Imidogen anion	nh-
105	NH⁺	imidogen cation	nh+
106	PH^-	phosphorus monohydride anion	ph-
107	PH⁺	phosphorus monohydride cation	ph+
108	AsH⁺	Arsenic monohydride cation	ash+
109	SbH	Antimony monohydride	sbh
110	ND₂	Amidogen-d2	nd2
111	NH₂^-	amino anion	nh2-
112	PH₂	Phosphino radical	ph2
113	PH₂^-	Phosphino anion	ph2-
114	PH₂⁺	Phosphino cation	ph2+
115	AsH₂	Arsenic dihydride	ash2
116	AsH₂⁺	Arsenic dihydride cation	ash2+
117	ND₃	Ammonia-d3	nd3
118	NH₃⁺	ammonia cation	nh3+
119	SbH₃	Stibine	sbh3
120	O^-	Oxygen atom anion	o-
121	O⁺	Oxygen atom cation	o+
122	Cr	Chromium atom	cr
123	Te	Tellurium atom	te
124	Te⁺	Tellurium atom cation	te+
125	DO	Hydroxyl-d	od
126	DS	Mercapto-d	ds
127	HS	Mercapto radical	hs
128	TeH	Telluryl radical	teh
129	D₂O	Deuterium oxide	d2o
130	D₂S	Hydrogen sulfide-d2	d2s
131	H₂S^-	Hydrogen sulfide anion	h2s-
132	H₂Te	Hydrogen Telluride	h2te
133	Mn	Manganese atom	mn
134	I	Iodine atom	iodine
135	I^-	Iodine atom anion	iodine-
136	I⁺	Iodine atom cation	iodine+
137	DF	Hydrofluoric acid-d	df
138	DCl	Hydrochloric acid-d	dcl
139	HI	Hydrogen iodide	hi
140	H₂F⁺	dihydrogen fluoride cation	h2f+
141	Ne^-	Neon atom anion	ne-
142	Ne⁺	Neon atom cation	ne+
143	Ar	Argon atom	ar
144	Ar^-	Argon atom anion	ar-
145	Ar⁺	Argon atom cation	ar+
146	Fe	Iron atom	fe
147	Xe	Xenon atom	xe
148	NeH	neon hydrogen	neh
149	NeH⁺	neon hydrogen cation	neh+
150	XeH⁺	Xenon, protonated	xeh+
151	Co	Cobalt atom	cobalt
152	Li₂	Lithium diatomic	li2
153	Li₂^-	lithium diatomic anion	li2-
154	Li₂⁺	lithium diatomic cation	li2+
155	NaLi^-	lithium sodium anion	lina-
156	NaLi⁺	lithium sodium cation	lina+
157	LiK	Lithium Potassium	lik
158	NaK	Sodium Potassium	nak
159	K₂	Potassium diatomic	k2
160	Cu₂	Copper diatomic	cu2
161	LiBe	Lithium Beryllium	libe
162	LiMg	Lithium magnesium	limg
163	NaBe	Sodium Beryllium	nabe
164	NaMg	Sodium Magnesium	namg
165	Be₂	Beryllium diatomic	be2
166	Be₂^-	Beryllium diatomic anion	be2-
167	Be₂⁺	Beryllium diatomic cation	be2+
168	Mg₂	Magnesium diatomic	mg2
169	Mg₂^-	magnesium diatomic anion	mg2-
170	Mg₂⁺	magnesium diatomic cation	mg2+
171	Ca₂	Calcium diatomic	ca2
172	LiB	Lithium boride	lib
173	BeB	Beryllium monoboride	beb
174	B₂	Boron diatomic	b2
175	B₂^-	Boron diatomic anion	b2-
176	Al₂	Aluminum diatomic	al2
177	Al₂^-	aluminum diatomic anion	al2-
178	Al₂⁺	aluminum diatomic cation	al2+
179	Ga₂	Gallium diatomic	ga2
180	LiBH₄	Lithium borohydride	libh4
181	Al₂H₆	dialane	al2h6
182	Ga₂H₆	digallane	ga2h6
183	LiC	Lithium Carbide	lic
184	BeC	Beryllium Carbide	bec
185	BC	boron monocarbide	bc
186	BC^-	boron monocarbide anion	bc-
187	BC⁺	boron monocarbide cation	bc+
188	AlC	Aluminum carbide	alc
189	C₂	Carbon diatomic	c2
190	C₂^-	carbon diatomic anion	c2-
191	C₂⁺	carbon diatomic cation	c2+
192	SiC	silicon monocarbide	sic
193	SiC^-	silicon monocarbide anion	sic-
194	SiC⁺	silicon monocarbide cation	sic+
195	Si₂	Silicon diatomic	si2
196	Si₂^-	silcon diatomic anion	si2-
197	Si₂⁺	silcon diatomic cation	si2+
198	Ge₂	Germanium diatomic	ge2
199	C₂H⁺	Ethynyl cation	c2h+
200	ZnCH₂	Zinc methylene	znch2
201	CCH₂	vinylidene	vinylidene
202	CuCH₃	monomethyl copper	cuch3
203	ZnCH₃	Zinc monomethyl	znch3
204	C₂H₄^-	Ethylene anion	c2h4-
205	CH₃CH	methylmethylene	ch3ch
206	CH₂SiH₂	silaethylene	ch2sih2
207	C₂H₅^-	Ethyl anion	c2h5-
208	C₂H₅⁺	Ethyl cation	c2h5+
209	CH₃SiH₃	methyl silane	ch3sih3
210	GeH₃CH₃	methyl germane	geh3ch3
211	C₂H₇⁺	Ethane, protonated	c2h7+
212	LiN⁺	Lithium Nitride cation	lin+
213	BeN	Beryllium mononitride	ben
214	BeN^-	Beryllium mononitride anion	ben-
215	BeN⁺	Beryllium mononitride cation	ben+
216	BN^-	boron nitride anion	bn-
217	AlN^-	aluminum mononitride anion	aln-
218	AlN⁺	aluminum mononitride cation	aln+
219	AlP	Aluminum monophosphide	alp
220	GaN	Gallium mononitride	gan
221	BN	boron nitride	bn
222	BN⁺	boron nitride cation	bn+
223	AlN	Aluminum nitride	aln
224	CN^-	cyanide anion	cn-
225	CN⁺	Cyano cation	cn+
226	CP	Carbon monophosphide	cp
227	CP^-	carbon monophosphide anion	cp-
228	CP⁺	carbon monophosphide cation	cp+
229	SiN	Silicon nitride	sin
230	SiN^-	silicon mononitride anion	sin-
231	SiN⁺	silicon mononitride cation	sin+
232	SiP^-	Silicon monophosphide anion	sip-
233	SiP⁺	Silicon monophosphide cation	sip+
234	TiN	Titanium mononitride	tin
235	N₂⁺	diatomic nitrogen cation	n2+
236	PN^-	phosphorus nitride anion	pn-
237	PN⁺	phosphorus nitride cation	pn+
238	P₂	Phosphorus diatomic	p2
239	P₂^-	phosphorus diatomic anion	p2-
240	P₂⁺	phosphorus diatomic cation	p2+
241	AsN	Arsenic mononitride	asn
242	AsP	Arsenic monophosphide	asp
243	SbN	Antimony nitride	sbn
244	As₂	Arsenic diatomic	as2
245	HNB	hydrogen nitrogen boron	hnb
246	HNC	hydrogen isocyanide	hnc
247	HCN^-	Hydrogen cyanide anion	hcn-
248	HCP	Phosphaethyne	hcp
249	NNH	Dinitrogen monohydride	nnh
250	HPO	Hydrogen phosphorus oxide	hpo
251	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
252	CNH₂	Aminomethylidyne radical	cnh2
253	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
254	H₂CN	Dihydrogen cyanide radical	h2cn
255	H₂CN⁺	hydrocyanonium cation	h2cn+
256	HCNH	methyleneazane	hcnh
257	HCNH⁺	N-protonated HCN	hcnh+
258	N₂H₂	(E)-diazene	n2h2
259	N₂H₂	(Z)-Diazene	n2h2z
260	CH₂PH	Phosphaethene	ch3p
261	N₂H₄⁺	hydrazine cation	n2h4+
262	P₂H₄	Diphosphine	p2h4
263	CH₃NH₂⁺	methyl amine cation	ch3nh2+
264	CH₃PH₂	Methyl phosphine	ch3ph2
265	CH₃NH₃⁺	protonated methylamine	ch3nh3+
266	NH₃NH₃	Ammonia Dimer	nh3nh3
267	LiO	lithium oxide	lio
268	LiO^-	lithium oxide anion	lio-
269	LiO⁺	lithium oxide cation	lio+
270	LiS	Lithium monosulfide	lis
271	LiS⁺	Lithium sulfide cation	lis+
272	NaO	sodium monoxide	nao
273	NaO^-	sodium oxide anion	nao-
274	NaO⁺	sodium oxide cation	nao+
275	KO	Potassium monoxide	ko
276	KO⁺	Potassium monoxide cation	ko+
277	NaS	Sodium sulfide	nas
278	CuO	Copper Monoxide	cuo
279	BeO	beryllium oxide	beo
280	BeO^-	Beryllium monoxide anion	beo-
281	BeO⁺	Beryllium monoxide cation	beo+
282	BeS	beryllium sulfide	bes
283	MgO	magnesium oxide	mgo
284	MgO^-	magnesium oxide anion	mgo-
285	MgO⁺	magnesium oxide cation	mgo+
286	MgS	magnesium sulfide	mgs
287	MgS^-	magnesium sulfide anion	mgs-
288	ZnO	zinc monoxide	zno
289	ZnS	Zinc sulfide	zns
290	BeS^-	Beryllium monosulfide anion	bes-
291	BeS⁺	Beryllium monosulfide cation	bes+
292	BO^-	boron monoxide anion	bo-
293	AlO	Aluminum monoxide	alo
294	AlO^-	Aluminum monoxide anion	alo-
295	AlO⁺	aluminum monoxide cation	alo+
296	BS	boron sulfide	bs
297	BS^-	boron monosulfide anion	bs-
298	BS⁺	boron monosulfide cation	bs+
299	AlS	Aluminum sulfide	als
300	AlS^-	aluminum monosulfide anion	als-
301	AlS⁺	aluminum monosulfide cation	als+
302	ScO	Scandium monoxide	sco
303	BO⁺	boron monoxide cation	bo+
304	CS	carbon monosulfide	cs
305	CS^-	carbon monosulfide anion	cs-
306	CS⁺	carbon monosulfide cation	cs+
307	SiO^-	silicon monoxide anion	sio-
308	SiO⁺	silicon monoxide cation	sio+
309	SiS^-	silicon monosulfide anion	sis-
310	SiS⁺	silicon monosulfide cation	sis+
311	TiO	Titanium monoxide	tio
312	CSe^-	Carbon monoselenide anion	cse-
313	CSe⁺	Carbon monoselenide cation	cse+
314	NS^-	nitrogen sulfide anion	ns-
315	NS⁺	nitrogen sulfide cation	ns+
316	PO^-	phosphorus monoxide anion	po-
317	PO⁺	phosphorus monoxide cation	po+
318	PS^-	phosphorus monosulfide anion	ps-
319	PS⁺	phosphorus monosulfide cation	ps+
320	VO	Vanadium monoxide	vo
321	AsO	Arsenic monoxide	aso
322	O₂⁺	diatomic oxygen cation	o2+
323	SO^-	sulfur monoxide anion	so-
324	S₂^-	sulfur diatomic anion	s2-
325	S₂⁺	sulfur diatomic cation	s2+
326	SeO^-	selenium monoxide anion	seo-
327	SeO⁺	selenium monoxide cation	seo+
328	SeS	Selenium monosulfide	ses
329	SeS^-	selenium monosulfide anion	ses-
330	SeS⁺	selenium monosulfide cation	ses+
331	TeO	Tellurium monoxide	teo
332	Se₂^-	selenium diatomic anion	se2-
333	Se₂⁺	selenium diatomic cation	se2+
334	Te₂	Tellurium diatomic	te2
335	NaOH	sodium hydroxide	naoh
336	MgOH	magnesium hydroxide	mgoh
337	CaOH	Calcium monohydroxide	caoh
338	HCS	Thioformyl radical	hcs
339	HCS^-	Thioformyl anion	hcs-
340	HCS⁺	Thioformyl cation	hcs+
341	HNO^-	Nitrosyl hydride anion	hno-
342	HNS	Sulfur imide	hns
343	HNS^-	Sulfur imide anion	hns-
344	HO₂	Hydroperoxy radical	ho2
345	HO₂^-	Hydroperoxy anion	ho2-
346	HS₂	Thiosulfeno radical	hs2
347	HOCH	hydroxycarbene	hoch
348	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
349	CH₂OH	Hydroxymethyl radical	ch2oh
350	CH₃O	Methoxy radical	ch3o
351	CH₃S	thiomethoxy	ch3s
352	NH₃O	Ammonia Oxide	nh3o
353	H₂POH	Phosphinous acid	h2poh
354	H₃PO	Phosphine oxide	h3po
355	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
356	CH₃OH^-	Methyl alcohol anion	ch3oh-
357	CH₃SeH	Methane selenol	ch3seh
358	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
359	H₂ONH₃	Water Ammonia Dimer	h2onh3
360	LiCl^-	lithium chloride anion	licl-
361	NaF	sodium fluoride	naf
362	NaF^-	sodium fluoride anion	naf-
363	KF	Potassium Fluoride	kf
364	NaCl	Sodium Chloride	nacl
365	NaCl^-	sodium chloride anion	nacl-
366	NaCl⁺	sodium chloride cation	nacl+
367	KCl	Potassium Chloride	kcl
368	CuF	Copper monofluoride	cuf
369	LiBr^-	lithium bromide anion	libr-
370	LiBr⁺	lithium bromide cation	libr+
371	CuCl	Copper monochloride	cucl
372	NaBr	Sodium Bromide	nabr
373	NaBr^-	sodium bromide anion	nabr-
374	NaBr⁺	sodium bromide cation	nabr+
375	KBr	Potassium Bromide	kbr
376	KI	Potassium Iodide	ki
377	LiF^-	lithium fluoride anion	lif-
378	BeF	Beryllium monofluoride	bef
379	BeF^-	Beryllium monofluoride anion	bef-
380	BeF⁺	Beryllium monofluoride cation	bef+
381	BeCl	beryllium monochloride	becl
382	MgF	Magnesium monofluoride	mgf
383	MgF^-	magnesium fluoride anion	mgf-
384	MgF⁺	magnesium fluoride cation	mgf+
385	CaF	Calcium monofluoride	caf
386	MgCl	magnesium monochloride	mgcl
387	MgCl^-	magnesium monochloride anion	mgcl-
388	MgCl⁺	magnesium monochloride cation	mgcl+
389	CaCl	calcium monochloride	cacl
390	ZnF^-	Zinc monofluoride anion	znf-
391	ZnF⁺	Zinc monofluoride cation	znf+
392	ZnCl	Zinc monochloride	zncl
393	BeCl^-	beryllium monochloride anion	becl-
394	BeCl⁺	beryllium monochloride cation	becl+
395	BF^-	Boron monofluoride anion	bf-
396	BF⁺	Boron monofluoride cation	bf+
397	AlF^-	Aluminum monofluoride anion	alf-
398	AlF⁺	Aluminum monofluoride cation	alf+
399	BCl	boron monochloride	bcl
400	BCl^-	boron monochloride anion	bcl-
401	BCl⁺	boron monochloride cation	bcl+
402	AlCl	Aluminum monochloride	alcl
403	AlCl^-	aluminum monochloride anion	alcl-
404	AlCl⁺	aluminum monochloride cation	alcl+
405	ScF	Scandium monofluoride	scf
406	BBr	Boron monobromide	bbr
407	AlI	Aluminum monoiodide	ali
408	CF^-	carbon monofluoride anion	cf-
409	CF⁺	carbon monofluoride cation	cf+
410	CCl	carbon monochloride	ccl
411	CCl^-	carbon monochloride anion	ccl-
412	CCl⁺	carbon monochloride cation	ccl+
413	SiF^-	silicon monofluoride anion	sif-
414	SiCl^-	silicon monochloride anion	sicl-
415	SiCl⁺	silicon monochloride cation	sicl+
416	NF	nitrogen fluoride	nf
417	NF^-	nitrogen monofluorine anion	nf-
418	NF⁺	nitrogen monofluoirde cation	nf+
419	NCl^-	nitrogen monochloride anion	ncl-
420	NCl⁺	nitrogen monochloride cation	ncl+
421	PF	phosphorus monofluoride	pf
422	PF^-	phosphorus monofluoride anion	pf-
423	PF⁺	phosphorus monofluoride cation	pf+
424	PCl	phosphorus chloride	pcl
425	PCl^-	phosphorus monochloride anion	pcl-
426	PCl⁺	phosphorus monochloride cation	pcl+
427	AsF	Arsenic monofluoride	asf
428	NBr	nitrogen monobromide	nbr
429	SbF	Antimony monofluoride	sbf
430	SbCl	Antimony monochloride	sbcl
431	FO^-	flourine oxide anion	fo-
432	FO⁺	fluorine monoxide cation	fo+
433	ClO^-	chlorine monoxide anion	clo-
434	SF^-	sulfur monofluoride anion	sf-
435	SCl^-	sulfur monochloride anion	scl-
436	BrO^-	Bromine monoxide anion	bro-
437	SeF	Selenium monofluoride	sef
438	IO	Iodine monoxide	io
439	ClF^-	clorine monofluoride anion	clf-
440	Cl₂	Chlorine diatomic	cl2
441	Cl₂^-	chlorine diatomic anion	cl2-
442	BrF^-	bromine fluoride anion	brf-
443	BrF⁺	bromine fluoride cation	brf+
444	BrCl^-	bromine chloride anion	brcl-
445	BrCl⁺	bromine chloride cation	brcl+
446	IF	Iodine monofluoride	if
447	ICl	Iodine monochloride	icl
448	IBr	Iodine monobromide	ibr
449	I₂	Iodine diatomic	i2
450	HCCl	Chloromethylene	hccl
451	CHBr	bromomethylene	chbr
452	DOCl	Hypochlorous acid-d	docl
453	HOBr	Hypobromous acid	hobr
454	HOBr⁺	Hypobromous acid cation	hobr+
455	HOI	Hypoiodous acid	hoi
456	FHF	Hydrogen difluoride	fhf
457	FHF^-	Hydrogen difluoride anion	fhf-
458	NH₂F	monofluoroamine	nh2f
459	H₂F₂	Hydrogen fluoride dimer	h2f2
460	CD₃F	methylfluoride-d3	cd3f
461	CD₃Cl	methyl chloride d3	cd3cl
462	CH₃I	methyl iodide	ch3i
463	SiH₃I	Silyl Iodide	sih3i
464	Ne₂	Neon diatomic	ne2
465	Ne₂⁺	Neon diatomic cation	ne2+
466	Li₃	Lithium trimer	li3
467	Li₃⁺	Lithium trimer cation	li3+
468	C₃⁺	carbon trimer cation	c3+
469	C₃H₃	cyclopropenyl radical	cpr
470	C₃H₃	Propargyl radical	propargyl
471	C₃H₃^-	Propargyl anion	c3h3-
472	C₃H₃⁺	cyclopropenyl cation	cpr+
473	C₃H₃⁺	Propargyl cation	c3h3+
474	C₃H₅	Allyl radical	allyl
475	C₃H₅⁺	Allyl cation	allyl+
476	CH₃CHCH	1-propenyl radical	ch3chch
477	Zn(CH₃)₂	dimethyl zinc	dmz
478	SiH₂(CH₃)₂	dimethylsilane	dms
479	NaCN	Sodium Cyanide	nacn
480	CuCN	Copper cyanide	cucn
481	CN₂	3H-Diazirin-3-ylidene	cn2
482	NCN	Cyanoimidogen	ncn
483	N₃^-	azide anion	n3-
484	HCCN	cyanomethylene	hccn
485	CH₂N₂	diazirine	ch2n2
486	CH₂NN	diazomethane	ch2nn
487	NH₂CN	cyanamide	cyanamide
488	CH₃CN⁺	Acetonitrile cation	ch3cn+
489	CH₃NC	methyl isocyanide	ch3nc
490	CH₂CHNH	vinylazine	ch2chnh
491	CH₃CHN	methylmethaniminyl radical	ch3chn
492	NHCHNH₂	aminomethanimine	cn2h4
493	C₂H₅N	Aziridine	c2h5n
494	CH₂CHNH₂	aminoethene	aminoethene
495	CH₂NCH₃	N-methylmethanimine	nmm
496	CH₃CHNH	ethanimine	ethanimine
497	NH₂BHNH₂	diaminoborane	nh2bhnh2
498	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
499	CH₃NHCH₃	Dimethylamine	ch3nhch3
500	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH

beryllium monohydride

beh

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

Scandium atom

Sc⁺

Scandium cation

sc+

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

CH₃^-

methyl anion

ch3-

CH₃⁺

methyl cation

ch3+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

N⁺

Nitrogen atom cation

P^-

Phosphorus atom anion

100

P⁺

Phosphorus atom cation

101

Vanadium atom

102

Antimony atom

103

Imidogen

104

NH^-

Imidogen anion

nh-

105

NH⁺

imidogen cation

nh+

106

PH^-

phosphorus monohydride anion

ph-

107

PH⁺

phosphorus monohydride cation

ph+

108

AsH⁺

Arsenic monohydride cation

ash+

109

SbH

Antimony monohydride

sbh

110

ND₂

Amidogen-d2

nd2

111

NH₂^-

amino anion

nh2-

112

PH₂

Phosphino radical

ph2

113

PH₂^-

Phosphino anion

ph2-

114

PH₂⁺

Phosphino cation

ph2+

115

AsH₂

Arsenic dihydride

ash2

116

AsH₂⁺

Arsenic dihydride cation

ash2+

117

ND₃

Ammonia-d3

nd3

118

NH₃⁺

ammonia cation

nh3+

119

SbH₃

Stibine

sbh3

120

O^-

Oxygen atom anion

121

O⁺

Oxygen atom cation

122

Chromium atom

123

Tellurium atom

124

Te⁺

Tellurium atom cation

te+

125

Hydroxyl-d

126

Mercapto-d

127

Mercapto radical

128

TeH

Telluryl radical

teh

129

D₂O

Deuterium oxide

d2o

130

D₂S

Hydrogen sulfide-d2

d2s

131

H₂S^-

Hydrogen sulfide anion

h2s-

132

H₂Te

Hydrogen Telluride

h2te

133

Manganese atom

134

Iodine atom

iodine

135

I^-

Iodine atom anion

iodine-

136

I⁺

Iodine atom cation

iodine+

137

Hydrofluoric acid-d

138

DCl

Hydrochloric acid-d

dcl

139

Hydrogen iodide

140

H₂F⁺

dihydrogen fluoride cation

h2f+

141

Ne^-

Neon atom anion

ne-

142

Ne⁺

Neon atom cation

ne+

143

Argon atom

144

Ar^-

Argon atom anion

ar-

145

Ar⁺

Argon atom cation

ar+

146

Iron atom

147

Xenon atom

148

NeH

neon hydrogen

neh

149

NeH⁺

neon hydrogen cation

neh+

150

XeH⁺

Xenon, protonated

xeh+

151

Cobalt atom

cobalt

152

Li₂

Lithium diatomic

li2

153

Li₂^-

lithium diatomic anion

li2-

154

Li₂⁺

lithium diatomic cation

li2+

155

NaLi^-

lithium sodium anion

lina-

156

NaLi⁺

lithium sodium cation

lina+

157

LiK

Lithium Potassium

lik

158

NaK

Sodium Potassium

nak

159

K₂

Potassium diatomic

160

Cu₂

Copper diatomic

cu2

161

LiBe

Lithium Beryllium

libe

162

LiMg

Lithium magnesium

limg

163

NaBe

Sodium Beryllium

nabe

164

NaMg

Sodium Magnesium

namg

165

Be₂

Beryllium diatomic

be2

166

Be₂^-

Beryllium diatomic anion

be2-

167

Be₂⁺

Beryllium diatomic cation

be2+

168

Mg₂

Magnesium diatomic

mg2

169

Mg₂^-

magnesium diatomic anion

mg2-

170

Mg₂⁺

magnesium diatomic cation

mg2+

171

Ca₂

Calcium diatomic

ca2

172

LiB

Lithium boride

lib

173

BeB

Beryllium monoboride

beb

174

B₂

Boron diatomic

175

B₂^-

Boron diatomic anion

b2-

176

Al₂

Aluminum diatomic

al2

177

Al₂^-

aluminum diatomic anion

al2-

178

Al₂⁺

aluminum diatomic cation

al2+

179

Ga₂

Gallium diatomic

ga2

180

LiBH₄

Lithium borohydride

libh4

181

Al₂H₆

dialane

al2h6

182

Ga₂H₆

digallane

ga2h6

183

LiC

Lithium Carbide

lic

184

BeC

Beryllium Carbide

bec

185

boron monocarbide

186

BC^-

boron monocarbide anion

bc-

187

BC⁺

boron monocarbide cation

bc+

188

AlC

Aluminum carbide

alc

189

C₂

Carbon diatomic

190

C₂^-

carbon diatomic anion

c2-

191

C₂⁺

carbon diatomic cation

c2+

192

SiC

silicon monocarbide

sic

193

SiC^-

silicon monocarbide anion

sic-

194

SiC⁺

silicon monocarbide cation

sic+

195

Si₂

Silicon diatomic

si2

196

Si₂^-

silcon diatomic anion

si2-

197

Si₂⁺

silcon diatomic cation

si2+

198

Ge₂

Germanium diatomic

ge2

199

C₂H⁺

Ethynyl cation

c2h+

200

ZnCH₂

Zinc methylene

znch2

201

CCH₂

vinylidene

202

CuCH₃

monomethyl copper

cuch3

203

ZnCH₃

Zinc monomethyl

znch3

204

C₂H₄^-

Ethylene anion

c2h4-

205

CH₃CH

methylmethylene

ch3ch

206

CH₂SiH₂

silaethylene

ch2sih2

207

C₂H₅^-

Ethyl anion

c2h5-

208

C₂H₅⁺

Ethyl cation

c2h5+

209

CH₃SiH₃

methyl silane

ch3sih3

210

GeH₃CH₃

methyl germane

geh3ch3

211

C₂H₇⁺

Ethane, protonated

c2h7+

212

LiN⁺

Lithium Nitride cation

lin+

213

BeN

Beryllium mononitride

ben

214

BeN^-

Beryllium mononitride anion

ben-

215

BeN⁺

Beryllium mononitride cation

ben+

216

BN^-

boron nitride anion

bn-

217

AlN^-

aluminum mononitride anion

aln-

218

AlN⁺

aluminum mononitride cation

aln+

219

AlP

Aluminum monophosphide

alp

220

GaN

Gallium mononitride

gan

221

boron nitride

222

BN⁺

boron nitride cation

bn+

223

AlN

Aluminum nitride

aln

224

CN^-

cyanide anion

cn-

225

CN⁺

Cyano cation

cn+

226

Carbon monophosphide

227

CP^-

carbon monophosphide anion

cp-

228

CP⁺

carbon monophosphide cation

cp+

229

SiN

Silicon nitride

sin

230

SiN^-

silicon mononitride anion

sin-

231

SiN⁺

silicon mononitride cation

sin+

232

SiP^-

Silicon monophosphide anion

sip-

233

SiP⁺

Silicon monophosphide cation

sip+

234

TiN

Titanium mononitride

tin

235

N₂⁺

diatomic nitrogen cation

n2+

236

PN^-

phosphorus nitride anion

pn-

237

PN⁺

phosphorus nitride cation

pn+

238

P₂

Phosphorus diatomic

239

P₂^-

phosphorus diatomic anion

p2-

240

P₂⁺

phosphorus diatomic cation

p2+

241

AsN

Arsenic mononitride

asn

242

AsP

Arsenic monophosphide

asp

243

SbN

Antimony nitride

sbn

244

As₂

Arsenic diatomic

as2

245

HNB

hydrogen nitrogen boron

hnb

246

HNC

hydrogen isocyanide

hnc

247

HCN^-

Hydrogen cyanide anion

hcn-

248

HCP

Phosphaethyne

hcp

249

NNH

Dinitrogen monohydride

nnh

250

HPO

Hydrogen phosphorus oxide

hpo

251

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

252

CNH₂

Aminomethylidyne radical

cnh2

253

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

254

H₂CN

Dihydrogen cyanide radical

h2cn

255

H₂CN⁺

hydrocyanonium cation

h2cn+

256

HCNH

methyleneazane

hcnh

257

HCNH⁺

N-protonated HCN

hcnh+

258

N₂H₂

(E)-diazene

n2h2

259

N₂H₂

(Z)-Diazene

n2h2z

260

CH₂PH

Phosphaethene

ch3p

261

N₂H₄⁺

hydrazine cation

n2h4+

262

P₂H₄

Diphosphine

p2h4

263

CH₃NH₂⁺

methyl amine cation

ch3nh2+

264

CH₃PH₂

Methyl phosphine

ch3ph2

265

CH₃NH₃⁺

protonated methylamine

ch3nh3+

266

NH₃NH₃

Ammonia Dimer

nh3nh3

267

LiO

lithium oxide

lio

268

LiO^-

lithium oxide anion

lio-

269

LiO⁺

lithium oxide cation

lio+

270

LiS

Lithium monosulfide

lis

271

LiS⁺

Lithium sulfide cation

lis+

272

NaO

sodium monoxide

nao

273

NaO^-

sodium oxide anion

nao-

274

NaO⁺

sodium oxide cation

nao+

275

Potassium monoxide

276

KO⁺

Potassium monoxide cation

ko+

277

NaS

Sodium sulfide

nas

278

CuO

Copper Monoxide

cuo

279

BeO

beryllium oxide

beo

280

BeO^-

Beryllium monoxide anion

beo-

281

BeO⁺

Beryllium monoxide cation

beo+

282

BeS

beryllium sulfide

bes

283

MgO

magnesium oxide

mgo

284

MgO^-

magnesium oxide anion

mgo-

285

MgO⁺

magnesium oxide cation

mgo+

286

MgS

magnesium sulfide

mgs

287

MgS^-

magnesium sulfide anion

mgs-

288

ZnO

zinc monoxide

zno

289

ZnS

Zinc sulfide

zns

290

BeS^-

Beryllium monosulfide anion

bes-

291

BeS⁺

Beryllium monosulfide cation

bes+

292

BO^-

boron monoxide anion

bo-

293

AlO

Aluminum monoxide

alo

294

AlO^-

Aluminum monoxide anion

alo-

295

AlO⁺

aluminum monoxide cation

alo+

296

boron sulfide

297

BS^-

boron monosulfide anion

bs-

298

BS⁺

boron monosulfide cation

bs+

299

AlS

Aluminum sulfide

als

300

AlS^-

aluminum monosulfide anion

als-

301

AlS⁺

aluminum monosulfide cation

als+

302

ScO

Scandium monoxide

sco

303

BO⁺

boron monoxide cation

bo+

304

carbon monosulfide

305

CS^-

carbon monosulfide anion

cs-

306

CS⁺

carbon monosulfide cation

cs+

307

SiO^-

silicon monoxide anion

sio-

308

SiO⁺

silicon monoxide cation

sio+

309

SiS^-

silicon monosulfide anion

sis-

310

SiS⁺

silicon monosulfide cation

sis+

311

TiO

Titanium monoxide

tio

312

CSe^-

Carbon monoselenide anion

cse-

313

CSe⁺

Carbon monoselenide cation

cse+

314

NS^-

nitrogen sulfide anion

ns-

315

NS⁺

nitrogen sulfide cation

ns+

316

PO^-

phosphorus monoxide anion

po-

317

PO⁺

phosphorus monoxide cation

po+

318

PS^-

phosphorus monosulfide anion

ps-

319

PS⁺

phosphorus monosulfide cation

ps+

320

Vanadium monoxide

321

AsO

Arsenic monoxide

aso

322

O₂⁺

diatomic oxygen cation

o2+

323

SO^-

sulfur monoxide anion

so-

324

S₂^-

sulfur diatomic anion

s2-

325

S₂⁺

sulfur diatomic cation

s2+

326

SeO^-

selenium monoxide anion

seo-

327

SeO⁺

selenium monoxide cation

seo+

328

SeS

Selenium monosulfide

ses

329

SeS^-

selenium monosulfide anion

ses-

330

SeS⁺

selenium monosulfide cation

ses+

331

TeO

Tellurium monoxide

teo

332

Se₂^-

selenium diatomic anion

se2-

333

Se₂⁺

selenium diatomic cation

se2+

334

Te₂

Tellurium diatomic

te2

335

NaOH

sodium hydroxide

naoh

336

MgOH

magnesium hydroxide

mgoh

337

CaOH

Calcium monohydroxide

caoh

338

HCS

Thioformyl radical

hcs

339

HCS^-

Thioformyl anion

hcs-

340

HCS⁺

Thioformyl cation

hcs+

341

HNO^-

Nitrosyl hydride anion

hno-

342

HNS

Sulfur imide

hns

343

HNS^-

Sulfur imide anion

hns-

344

HO₂

Hydroperoxy radical

ho2

345

HO₂^-

Hydroperoxy anion

ho2-

346

HS₂

Thiosulfeno radical

hs2

347

HOCH

hydroxycarbene

hoch

348

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

349

CH₂OH

Hydroxymethyl radical

ch2oh

350

CH₃O

Methoxy radical

ch3o

351

CH₃S

thiomethoxy

ch3s

352

NH₃O

Ammonia Oxide

nh3o

353

H₂POH

Phosphinous acid

h2poh

354

H₃PO

Phosphine oxide

h3po

355

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

356

CH₃OH^-

Methyl alcohol anion

ch3oh-

357

CH₃SeH

Methane selenol

ch3seh

358

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

359

H₂ONH₃

Water Ammonia Dimer

h2onh3

360

LiCl^-

lithium chloride anion

licl-

361

NaF

sodium fluoride

naf

362

NaF^-

sodium fluoride anion

naf-

363

Potassium Fluoride

364

NaCl

Sodium Chloride

nacl

365

NaCl^-

sodium chloride anion

nacl-

366

NaCl⁺

sodium chloride cation

nacl+

367

KCl

Potassium Chloride

kcl

368

CuF

Copper monofluoride

cuf

369

LiBr^-

lithium bromide anion

libr-

370

LiBr⁺

lithium bromide cation

libr+

371

CuCl

Copper monochloride

cucl

372

NaBr

Sodium Bromide

nabr

373

NaBr^-

sodium bromide anion

nabr-

374

NaBr⁺

sodium bromide cation

nabr+

375

KBr

Potassium Bromide

kbr

376

Potassium Iodide

377

LiF^-

lithium fluoride anion

lif-

378

BeF

Beryllium monofluoride

bef

379

BeF^-

Beryllium monofluoride anion

bef-

380

BeF⁺

Beryllium monofluoride cation

bef+

381

BeCl

beryllium monochloride

becl

382

MgF

Magnesium monofluoride

mgf

383

MgF^-

magnesium fluoride anion

mgf-

384

MgF⁺

magnesium fluoride cation

mgf+

385

CaF

Calcium monofluoride

caf

386

MgCl

magnesium monochloride

mgcl

387

MgCl^-

magnesium monochloride anion

mgcl-

388

MgCl⁺

magnesium monochloride cation

mgcl+

389

CaCl

calcium monochloride

cacl

390

ZnF^-

Zinc monofluoride anion

znf-

391

ZnF⁺

Zinc monofluoride cation

znf+

392

ZnCl

Zinc monochloride

zncl

393

BeCl^-

beryllium monochloride anion

becl-

394

BeCl⁺

beryllium monochloride cation

becl+

395

BF^-

Boron monofluoride anion

bf-

396

BF⁺

Boron monofluoride cation

bf+

397

AlF^-

Aluminum monofluoride anion

alf-

398

AlF⁺

Aluminum monofluoride cation

alf+

399

BCl

boron monochloride

bcl

400

BCl^-

boron monochloride anion

bcl-

401

BCl⁺

boron monochloride cation

bcl+

402

AlCl

Aluminum monochloride

alcl

403

AlCl^-

aluminum monochloride anion

alcl-

404

AlCl⁺

aluminum monochloride cation

alcl+

405

ScF

Scandium monofluoride

scf

406

BBr

Boron monobromide

bbr

407

AlI

Aluminum monoiodide

ali

408

CF^-

carbon monofluoride anion

cf-

409

CF⁺

carbon monofluoride cation

cf+

410

CCl

carbon monochloride

ccl

411

CCl^-

carbon monochloride anion

ccl-

412

CCl⁺

carbon monochloride cation

ccl+

413

SiF^-

silicon monofluoride anion

sif-

414

SiCl^-

silicon monochloride anion

sicl-

415

SiCl⁺

silicon monochloride cation

sicl+

416

nitrogen fluoride

417

NF^-

nitrogen monofluorine anion

nf-

418

NF⁺

nitrogen monofluoirde cation

nf+

419

NCl^-

nitrogen monochloride anion

ncl-

420

NCl⁺

nitrogen monochloride cation

ncl+

421

phosphorus monofluoride

422

PF^-

phosphorus monofluoride anion

pf-

423

PF⁺

phosphorus monofluoride cation

pf+

424

PCl

phosphorus chloride

pcl

425

PCl^-

phosphorus monochloride anion

pcl-

426

PCl⁺

phosphorus monochloride cation

pcl+

427

AsF

Arsenic monofluoride

asf

428

NBr

nitrogen monobromide

nbr

429

SbF

Antimony monofluoride

sbf

430

SbCl

Antimony monochloride

sbcl

431

FO^-

flourine oxide anion

fo-

432

FO⁺

fluorine monoxide cation

fo+

433

ClO^-

chlorine monoxide anion

clo-

434

SF^-

sulfur monofluoride anion

sf-

435

SCl^-

sulfur monochloride anion

scl-

436

BrO^-

Bromine monoxide anion

bro-

437

SeF

Selenium monofluoride

sef

438

Iodine monoxide

439

ClF^-

clorine monofluoride anion

clf-

440

Cl₂

Chlorine diatomic

cl2

441

Cl₂^-

chlorine diatomic anion

cl2-

442

BrF^-

bromine fluoride anion

brf-

443

BrF⁺

bromine fluoride cation

brf+

444

BrCl^-

bromine chloride anion

brcl-

445

BrCl⁺

bromine chloride cation

brcl+

446

Iodine monofluoride

447

ICl

Iodine monochloride

icl

448

IBr

Iodine monobromide

ibr

449

I₂

Iodine diatomic

450

HCCl

Chloromethylene

hccl

451

CHBr

bromomethylene

chbr

452

DOCl

Hypochlorous acid-d

docl

453

HOBr

Hypobromous acid

hobr

454

HOBr⁺

Hypobromous acid cation

hobr+

455

HOI

Hypoiodous acid

hoi

456

FHF

Hydrogen difluoride

fhf

457

FHF^-

Hydrogen difluoride anion

fhf-

458

NH₂F

monofluoroamine

nh2f

459

H₂F₂

Hydrogen fluoride dimer

h2f2

460

CD₃F

methylfluoride-d3

cd3f

461

CD₃Cl

methyl chloride d3

cd3cl

462

CH₃I

methyl iodide

ch3i

463

SiH₃I

Silyl Iodide

sih3i

464

Ne₂

Neon diatomic

ne2

465

Ne₂⁺

Neon diatomic cation

ne2+

466

Li₃

Lithium trimer

li3

467

Li₃⁺

Lithium trimer cation

li3+

468

C₃⁺

carbon trimer cation

c3+

469

C₃H₃

cyclopropenyl radical

cpr

470

C₃H₃

Propargyl radical

propargyl

471

C₃H₃^-

Propargyl anion

c3h3-

472

C₃H₃⁺

cyclopropenyl cation

cpr+

473

C₃H₃⁺

Propargyl cation

c3h3+

474

C₃H₅

Allyl radical

allyl

475

C₃H₅⁺

Allyl cation

allyl+

476

CH₃CHCH

1-propenyl radical

ch3chch

477

Zn(CH₃)₂

dimethyl zinc

dmz

478

SiH₂(CH₃)₂

dimethylsilane

dms

479

NaCN

Sodium Cyanide

nacn

480

CuCN

Copper cyanide

cucn

481

CN₂

3H-Diazirin-3-ylidene

cn2

482

NCN

Cyanoimidogen

ncn

483

N₃^-

azide anion

n3-

484

HCCN

cyanomethylene

hccn

485

CH₂N₂

diazirine

ch2n2

486

CH₂NN

diazomethane

ch2nn

487

NH₂CN

cyanamide

488

CH₃CN⁺

Acetonitrile cation

ch3cn+

489

CH₃NC

methyl isocyanide

ch3nc

490

CH₂CHNH

vinylazine

ch2chnh

491

CH₃CHN

methylmethaniminyl radical

ch3chn

492

NHCHNH₂

aminomethanimine

cn2h4

493

C₂H₅N

Aziridine

c2h5n

494

CH₂CHNH₂

aminoethene

495

CH₂NCH₃

N-methylmethanimine

nmm

496

CH₃CHNH

ethanimine

497

NH₂BHNH₂

diaminoborane

nh2bhnh2

498

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

499

CH₃NHCH₃

Dimethylamine

ch3nhch3

500

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

501

Li₂O⁺

dilithium oxide cation

li2o+

502

Li₂S

dilithium sulfide

li2s

503

CCO

Dicarbon monoxide

cco

504

CNO^-

fulminate

cno-

505

NCO^-

cyanate

nco-

506

SCN

thiocyanato radical

scn

507

SCN^-

thiocyanide anion

scn-

508

BO₂

Boron dioxide

bo2

509

BO₂^-

Boron dioxide anion

bo2-

510

BO₂⁺

Boron dioxide cation

bo2+

511

N₂O⁺

Nitrous oxide cation

n2o+

512

NNS

Nitrogen sulfide

nns

513

PPO

Phosphorus oxide phosphide

ppo

514

CO₂^-

Carbon dioxide anion

co2-

515

CO₂⁺

Carbon dioxide cation

co2+

516

OCS⁺

Carbonyl sulfide cation

cos+

517

SiO₂

silicon dioxide

sio2

518

CS₂^-

Carbon disulfide anion

cs2-

519

CS₂⁺

Carbon disulfide cation

cs2+

520

TiO₂

Titanium dioxide

tio2

521

GeS₂

Germanium disulfide

ges2

522

CSe₂

Carbon diselenide

cse2

523

SCTe

Carbon sulfide Telluride

scte

524

NO₂^-

Nitrogen dioxide anion

no2-

525

PO₂

Phosphorus dioxide

po2

526

PO₂^-

Phosphorus dioxide anion

po2-

527

PO₂⁺

Phosphorus dioxide cation

po2+

528

AsO₂

Aresenic dioxide

aso2

529

O₃^-

Ozone anion

o3-

530

O₃⁺

Ozone cation

o3+

531

SO₂^-

Sulfur dioxide anion

so2-

532

SO₂⁺

Sulfur dioxide cation

so2+

533

S₃^-

Sulfur trimer anion

s3-

534

S₃⁺

Sulfur trimer cation

s3+

535

TeO₂

Tellurium Dioxide

teo2

536

CS₂H⁺

Carbon disulfide, protonated

cs2h+

537

HNCO

Isocyanic acid

hnco

538

HOCN

cyanic acid

hocn

539

HCO₂^-

formate anion

hco2-

540

HNNO

nitrosoazane

hnno

541

HCOO

formate neutral radical

hcoo

542

HOCO⁺

Hydrocarboxyl cation

hoco+

543

HNO₂

Nitrous acid

hno2

544

HNO₂⁺

nitrous acid cation

hno2+

545

CH₂CO⁺

Ketene cation

ch2co+

546

HCCOH

ethynol

hccoh

547

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

548

CH₂O₂

Dioxirane

diox

549

H₂O₃

Hydrogen trioxide

h2o3

550

HSSSH

trisulfane

hsssh

551

NaOCH₃

Sodium methoxide

naoch3

552

CH₂CHO

Vinyloxy radical

ch2cho

553

CH₃CO

Acetyl radical

ch3co

554

CH₃CO^-

Acetyl anion

ch3co-

555

CH₃CO⁺

acetyl cation

ch3co+

556

CH₂OOH

CH2OOH radical

ch2ooh

557

CH₃OO

methylperoxy radical

ch3oo

558

CH₃OO^-

methylperoxy anion

ch3oo-

559

CH₃OO⁺

methylperoxy cation

ch3oo+

560

CH₂CHOH

ethenol

ch2choh

561

H₂CONH₂⁺

protonated formamide

h2conh2+

562

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

563

CH₂(OH)₂

methanediol

ch2o2h2

564

CH₃OOH

Methyl peroxide

ch3ooh

565

H₂OH₂CO

water formaldehyde dimer

h2oh2co

566

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

567

CH₃CH₂O

Ethoxy radical

ethoxy

568

CH₃OCH₂

methoxymethyl radical

ch3och2

569

CH₃OHH₂O

methanol water dimer

ch3ohh2o

570

H₂OCH₃OH

water methanol dimer

h2och3oh

571

ZnF₂

Zinc difluoride

znf2

572

FCN

Cyanogen fluoride

fcn

573

ClCN

chlorocyanogen

clcn

574

BeF₂

Beryllium fluoride

bef2

575

MgF₂

Magnesium fluoride

mgf2

576

BeCl₂

Beryllium chloride

becl2

577

MgCl₂

Magnesium dichloride

mgcl2

578

CaCl₂

Calcium Chloride

cacl2

579

ZnCl₂

Zinc dichloride

zncl2

580

CaF₂

Calcium difluoride

caf2

581

FCO

Carbonyl fluoride

fco

582

FCO⁺

Carbonyl fluoride cation

fco+

583

ClCO

carbonyl monochloride

clco

584

BrNO

Nitrosyl bromide

brno

585

INO

Nitrosyl iodide

ino

586

CF₂^-

Difluoromethylene anion

cf2-

587

CF₂⁺

Difluoromethylene cation

cf2+

588

CCl₂

dichloromethylene

ccl2

589

CCl₂^-

dichloromethylene anion

ccl2-

590

CCl₂⁺

dichloromethylene cation

ccl2+

591

SiCl₂

Dichlorosilylene

sicl2

592

GeF₂

Germanium difluoride

gef2

593

FOO

Dioxygen monofluoride radical

foo

594

ClOO

chloroperoxy radical

cloo

595

ClOO⁺

chloroperoxy cation

cloo+

596

OClO⁺

Chlorine dioxide cation

oclo+

597

ClS₂

Sulfur chloride

cls2

598

NF₂

Difluoroamino radical

nf2

599

NF₂⁺

Difluoroamino cation

nf2+

600

F₂O

Difluorine monoxide

f2o

601

SF₂^-

sulfur difluoride anion

sf2-

602

SF₂⁺

sulfur difluoride cation

sf2+

603

Cl₂O

Dichlorine monoxide

cl2o

604

SCl₂

Sulfur dichloride

scl2

605

BrOCl

Bromine hypochlorite

brocl

606

BrOBr

Bromine oxide

brobr

607

F₃^-

trifluoride anion

f3-

608

Cl₃^-

trichloride anion

cl3-

609

I₃^-

triiodide

i3-

610

HCCF⁺

fluoroacetylene cation

hccf+

611

HCCCl

Chloroacetylene

hcccl

612

HFCO

formyl fluoride

hfco

613

HFCO⁺

formyl fluoride cation

hfco+

614

COHCl

Formyl chloride

cohcl

615

COHBr

Formyl bromide

cohbr

616

BHF₂

Difluoroborane

bhf2

617

BHCl₂

Borane, dichloro-

bhcl2

618

HOClO

Chlorous acid

hoclo

619

CH₂FCl

fluorochloromethane

ch2fcl

620

CH₂ClI

chloroiodomethane

ch2cli

621

CH₂BrI

bromoiodomethane

ch2bri

622

CH₂CHF⁺

fluoroethene cation

ch2chf+

623

C₂H₃Cl

Ethene, chloro-

ch2chcl

624

C₂H₃Br

vinyl bromide

c2h3br

625

C₂H₃I

Vinyl iodide

c2h3i

626

CH₃OCl

methyl hypochlorite

ch3ocl

627

C₂H₅F

fluoroethane

c2h5f

628

CH₃CH₂Cl

Ethyl chloride

c2h5cl

629

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

630

KrF₂

Krypton difluoride

krf2

631

XeF₂

Xenon difluoride

xef2

632

B₄H₁₀

Tetraborane(10)

b4h10

633

C₄⁺

Carbon tetramer cation

c4+

634

C₄H₂

Diacetylene

c4h2

635

C₂H₃CCH

1-Buten-3-yne

c2h3cch

636

C₄H₄

cyclobutadiene

cbd

637

H₂CCCCH₂

Butatriene

h2cccch2

638

C₄H₆

Cyclobutene

c822355

639

C₄H₆

Methylenecyclopropane

c6142730

640

CH₂CCHCH₃

1,2-Butadiene

butad12

641

CH₂CHCHCH₂

1,3-Butadiene

c106990

642

CH₃CCCH₃

2-Butyne

c503173

643

CHCCH₂CH₃

1-Butyne

c107006

644

CH₃CHCHCH₂

methylallyl radical

c4h7

645

C₄H₈

methylcyclopropane

mcp

646

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

647

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

648

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

649

B(CH₃)₃

trimethylborane

bme3

650

Al(CH₃)₃

trimethyl aluminum

tma

651

C(CH₃)₃

Tert-butyl radical

tbutyl

652

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

653

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

654

CH₃CH(CH₃)CH₃

Isobutane

isobutane

655

SiH(CH₃)₃

trimethylsilane

trimsi

656

Li₃N

trilithium nitride

li3n

657

C₂N₂⁺

Cyanogen cation

c2n2+

658

P₄

Phosphorus tetramer

659

HCCCN

Cyanoacetylene

hcccn

660

C₃H₃N

acrylonitrile

ch2chcn

661

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

662

CH₅N₃

Guanidine

guanidine

663

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

664

CH₆N₃⁺

guanidinium

ch6n3+

665

C₃H₇N

Cyclopropylamine

cpram

666

C₃H₇N

Azetidine

azet

667

C₂H₈N₂

Ethylenediamine

ethdiam

668

CH₃NHNHCH₃

dimethyl hydrazine

dmh

669

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

670

N(CH₃)₃

Trimethylamine

trimeam

671

P(CH₃)₃

trimethylphosphine

tmp

672

As(CH₃)₃

trimethyl arsine

tmas

673

B₂O₂

Diboron dioxide

b2o2

674

CO₃

Carbon trioxide

co3

675

CO₃^--

carbonate

co3--

676

NO₃

Nitrogen trioxide

no3

677

NO₃⁺

nitrogen trioxide cation

no3+

678

SO₃^-

Sulfur trioxide anion

so3-

679

SO₃⁺

Sulfur trioxide cation

so3+

680

SeO₃

selenium trioxide

seo3

681

TeO₃

Tellurium trioxide

teo3

682

HCO₃^-

bicarbonate anion

hco3-

683

HSO₃

Hydroxysulfonyl radical

hso3

684

C₂H₂CO

cyclopropenone

c2h2co

685

HCCCHO

2-propynal

hcccho

686

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

687

H₂CO₃

Carbonic acid

h2co3

688

H₂CS₃

thiocarbonic acid

h2cs3

689

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

690

H₂SO₃

Sulfurous acid

h2so3

691

CH₃COO^-

acetate anion

ch3coo-

692

CH₃ONO

Methyl nitrite

ch3ono

693

NH₂COOH

Carbamic acid

nh2cooh

694

H₃BO₃

Boric acid

h3bo3

695

H₃CO₃⁺

carbonic acid, protonated

h3co3+

696

C₃H₄O

2-Propyn-1-ol

c107197

697

C₃H₄O

allenol

c9000071

698

C₃H₄O

Cyclopropanone

cpone

699

C₃H₄O

Methylketene

c6004440

700

NH₂CONH₂⁺

Urea cation

urea+

701

NH₂CSNH₂

Thiourea

thiourea

702

C₂H₄O₂

1,3-dioxetane

c2h4o2

703

CH₃COOH

Acetic acid

ch3cooh

704

CH₃OCHO

methyl formate

ch3ocho

705

CHOCH₂OH

hydroxy acetaldehyde

haa

706

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

707

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

708

HCOOHH₂O

Formic acid water dimer

hcoohh2o

709

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

710

CH₃COCH₂

Acetonyl radical

ch3coch2

711

CH₃CONH₂

Acetamide

acetamide

712

C₂H₅OO

ethylperoxy radical

c2h5oo

713

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

714

C₃H₆O

2-Propen-1-ol

c107186

715

C₃H₆O

Propylene oxide

prox

716

CH₃COCH₃^-

acetone anion

ch3coch3-

717

C₃H₆S

Thietane

thietane

718

C₃H₆S

Thiirane, methyl-

methiirane

719

CH₃CSCH₃

Thioacetone

ch3csch3

720

CH₃OOCH₃

dimethylperoxide

dmp

721

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

722

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

723

HOCH₂CH₂NH₂

monoethanolamine

mea

724

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

725

CH₃OC₂H₅

Ethane, methoxy-

etome

726

CH₃CHSHCH₃

2-Propanethiol

isoprsh

727

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

728

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

729

Na₂F₂

Sodium Fluoride Dimer

na2f2

730

Na₂Cl₂

Disodium dichloride

na2cl2

731

C₂F₂

difluoroacetylene

c2f2

732

C₂Cl₂

dichloroacetylene

c2cl2

733

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

734

ClNO₂

Nitryl chloride

clno2

735

BrONO

Bromine nitrite

brono

736

N₂F₂

(Z)-Difluorodiazene

n2f2_z

737

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

738

COFCl

Carbonic chloride fluoride

cofcl

739

CCl₂O

Phosgene

cl2co

740

Cl₂CS

Thiophosgene

cl2cs

741

COBr₂

Carbonic dibromide

cobr2

742

BF₃

Borane, trifluoro-

bf3

743

BF₃^-

Borane, trifluoro- anion

bf3-

744

AlF₃

Aluminum trifluoride

alf3

745

AlF₂Cl

Aluminum chloride difluoride

alclf2

746

ScF₃

Scandium trifluoride

ScF3

747

AlFCl₂

Aluminum dichloride fluoride

alcl2f

748

AlCl₃

Aluminum trichloride

alcl3

749

BBr₃

Boron tribromide

bbr3

750

AlBr₃

Aluminum Bromide

albr3

751

ClO₃

Chlorine trioxide

clo3

752

ClO₃^-

chlorate anion

clo3-

753

BrO₃^-

Bromate anion

bro3-

754

CF₃

Trifluoromethyl radical

cf3

755

CF₃^-

Trifluoromethyl anion

cf3-

756

CF₃⁺

Trifluoromethyl cation

cf3+

757

CCl₃

Trichloromethyl radical

ccl3

758

CCl₃^-

Trichloromethyl anion

ccl3-

759

CCl₃⁺

Trichloromethyl cation

ccl3+

760

SiCl₃

trichlorosilyl radical

sicl3

761

SiCl₃⁺

trichlorosilyl cation

sicl3+

762

FOOF

Perfluoroperoxide

foof

763

F₂SO

Thionyl Fluoride

f2so

764

FSSF

Difluorodisulfane

fssf

765

S₂F₂

Thio-thionyl fluoride

s2f2

766

SOCl₂

thionyl chloride

socl2

767

SeOCl₂

selenium oxychloride

seocl2

768

NF₃^-

Nitrogen trifluoride anion

nf3-

769

NF₃⁺

Nitrogen trifluoride cation

nf3+

770

PF₃

Phosphorus trifluoride

pf3

771

AsF₃

Arsenic trifluoride

asf3

772

PCl₃

Phosphorus trichloride

pcl3

773

SbF₃

Antimony Trifluoride

sbf3

774

SbCl₃

Antimony Trichloride

sbcl3

775

PBr₃

Phosphorus tribromide

pbr3

776

AsBr₃

Arsenic tribromide

asbr3

777

ClSSCl

Disulfur dichloride

s2cl2

778

SF₃

Sulfur trifluoride

sf3

779

BrF₃

Bromine trifluoride

brf3

780

IF₃

iodone trifluoride

if3

781

CHF₂Cl

difluorochloromethane

chf2cl

782

CHFCl₂

fluorodichloromethane

chfcl2

783

CDCl₃

trichloromethane-d

cdcl3

784

SiHCl₃

Trichlorosilane

sihcl3

785

CHF₂I

difluoroiodomethane

chf2i

786

CHFClI

fluorochloroiodomethane

chfcli

787

CHCl₂I

dichloroiodomethane

chcl2i

788

CHClBr₂

Methane, dibromochloro-

chclbr2

789

CHBr₃

bromoform

chbr3

790

CHI₃

Iodoform

chi3

791

C₂H₂F₂

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

c2h2f2e

792

C₂H₂F₂

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

c2h2f2z

793

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

794

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

795

CHClCHCl

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

chclchcle

796

CHClCHCl

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

chclchclz

797

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

798

CH₃COF

Acetyl fluoride

ch3cof

799

CH₂ClCHO

chloroacetaldehyde

ch2clcho

800

CH₃COCl

Acetyl Chloride

ch3cocl

801

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

802

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

803

CH₂CFCH₃

2-fluoropropene

2fpro

804

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

805

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

806

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

807

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

808

CH₃CH₂CH₂Br

n-propyl bromide

prbr

809

CH₃CHBrCH₃

i-propyl bromide

iprbr

810

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

811

C₅H₅

cyclopentadienyl radical

c5h5

812

C₅H₅^-

cylopentadienyl anion

c5h5-

813

C₅H₆

1,3-Cyclopentadiene

c542927

814

C₅H₆

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

c78808

815

C₅H₆

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

c2004695

816

C₅H₆

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

c1574409

817

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

818

C₅H₆

Cyclopropylacetylene

c6746947

819

C₅H₇

1,3-pentadienyl radical

pdyl

820

C₅H₇

cyclopentenyl radical

cpyl

821

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

822

C₅H₈

1,2-Pentadiene

c591957

823

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

824

C₅H₈

1,3-Pentadiene, (E)-

c2004708

825

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

826

C₅H₈

1,4-Pentadiene

c591935

827

C₅H₈

1-pentyne

a1pentyne

828

C₅H₈

2,3-Pentadiene

c591968

829

C₅H₈

Cyclobutane, methylene-

c1120565

830

C₅H₈

Cyclopentene

c142290

831

C₅H₈

Ethenylcyclopropane

c693867

832

C₅H₁₀

1-Butene, 2-methyl-

c563462

833

C₅H₁₀

2-Butene, 2-methyl-

c513359

834

C₅H₁₀

2-Pentene, (E)-

c646048

835

C₅H₁₀

2-Pentene, (Z)-

c627203

836

C₅H₁₀

Cyclopentane

c287923

837

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

838

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

839

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

840

C₅H₁₂

Butane, 2-methyl-

buta2

841

C₅H₁₂

Pentane

pentane

842

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

843

Si(CH₃)₄

tetramethylsilane

tms

844

N₂O₃

Dinitrogen trioxide

n2o3

845

C₃H₂N₂

Malononitrile

c3h2n2

846

CH₂N₄

1H-Tetrazole

1htz

847

C₃H₃N₂

imidazolyl radical

848

C₃H₃N₂^-

imidizolyl anion

im-

849

C₂H₃N₃

1H-1,2,4-Triazole

c288880

850

C₄H₄N

pyrrolide radical

c4h4n

851

C₄H₄N^-

pyrrolide anion

c4h4n-

852

C₄H₅N

(E)-2-Butenenitrile

c627269

853

C₄H₅N

(Z)-2-Butenenitrile

c1190767

854

C₄H₅N

2H-pyrrole

pyrrole2

855

C₄H₅N

3H-pyrrole

pyrrole3

856

C₄H₅N

Cyclopropanecarbonitrile

c5500210

857

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

858

C₃H₆N₂

3-Aminopropionitrile

c151188

859

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

860

CH₃CH₂CH₂CN

Butanenitrile

c109740

861

C₅H₈

Bicyclo[2.1.0]pentane

c185944

862

C₅H₈

Spiropentane

c157404

863

C₄H₉N

Cyclobutylamine

cbam

864

C₄H₉N

Pyrrolidine

pyrrolidine

865

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

866

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

867

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

868

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

869

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

870

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

871

C₃O₂⁺

Carbon suboxide cation

c3o2+

872

CaCO₃

Calcium Carbonate

caco3

873

ONONO

Nitrosyl nitrite

onono

874

PO₄^---

phosphate

po4---

875

SO₄^--

sulfate

so4--

876

HOONO₂

peroxy nitric acid

hoono2

877

HSO₄^-

bisulfate anion

hso4-

878

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

879

C₃H₂O₂

Propiolic acid

c3h2o2

880

CHOCOOH

oxo acetic acid

oaa

881

H₂SO₄

Sulfuric acid

h2so4

882

H₂SeO₄

Selenic acid

h2seo4

883

C₃H₃NO

Oxazole

oxazole

884

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

885

CH₃NO₃

Methyl nitrate

ch3no3

886

H₃PO₄

Phosphoric Acid

h3po4

887

C₄H₄O⁺

Furan cation

furan+

888

C₄H₄S

Thiophene

furans

889

C₃H₄O₂

β–Propiolactone

beta

890

C₃H₄O₂

2-Propenoic acid

propenoic2

891

C₃H₄O₂

Methyl glyoxal

megly

892

C₃H₄O₂

propanedial

893

C₃H₄O₂

propenalol

894

HOCHCCHOH

allenediol

aldiol

895

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

896

C₂H₄O₃

trioxolane124

triox

897

HOCH₂COOH

Hydroxyacetic acid

hac

898

CH₂CHCONH₂

Acrylamide

c79061

899

CH₅N₃S

Hydrazinecarbothioamide

c79196

900

H₂NCH₂COOH

Glycine

glycine

901

C₄H₆O

cis-2-butenal

butenal2c

902

C₄H₆O

Cyclobutanone

cbutone

903

C₄H₆O

Furan, 2,3-dihydro-

furan23h

904

C₄H₆O

Furan, 2,5-dihydro-

furan25h

905

CH₂CHOCHCH₂

Vinyl ether

vinylether

906

CHOCHCHCH₃

2-Butenal

butenal2

907

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

908

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

909

C₂H₆N₂O

Urea, methyl-

c598505

910

C₃H₆O₂

1,3-Dioxolane

dioxolane

911

CH₃CH₂COOH

Propanoic Acid

propanoic

912

CH₃COOCH₃

methyl acetate

aame

913

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

914

C₃H₇NO

dimethylformamide

dmf

915

C₃H₇NO

Propanamide

propanam

916

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

917

C₄H₈O

Cyclobutanol

c2919235

918

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

919

CH₃COCH₂CH₃

2-Butanone

buta2one

920

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

921

CHOCH₂CH₂CH₃

Butanal

butanal

922

C₃H₈O₂

1,3-Propanediol

c504632

923

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

924

C₃H₈O₂

Methane, dimethoxy-

c109875

925

C₃H₈O₂

Propylene glycol

c57556

926

C₃H₈S₂

1,3-Propanedithiol

c109808

927

C₄H₁₀O

1-Butanol

butanol1

928

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

929

C₄H₁₀O

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

butanol2

930

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

931

C₄H₁₀O

Propane, 2-methoxy-

c598538

932

C₄H₁₀O⁺

1-Butanol cation

butanol1+

933

C₂H₅SC₂H₅

Diethyl sulfide

etset

934

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

935

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

936

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

937

FNO₃

Fluorine nitrate

fno3

938

ClONO₂

Chlorine nitrate

clono2

939

BrONO₂

Bromine nitrate

brono2

940

TiCl₄

Titanium tetrachloride

ticl4

941

ClO₄^-

perchlorate anion

clo4-

942

BF₄^-

tetrafluoroboron anion

bf4-

943

ClFO₃

Perchloryl fluoride

clfo3

944

SO₂F₂

Sulfuryl fluoride

so2f2

945

SO₂Cl₂

Sulfuryl chloride

so2cl2

946

F₃NO

Nitrogen trifluoride oxide

f3no

947

F₃PO

Phosphoryl fluoride

pf3o

948

Cl₃PO

Phosphoryl chloride

pcl3o

949

CF₄

Carbon tetrafluoride

cf4

950

SiF₄

Silicon tetrafluoride

sif4

951

TiF₄

Titanium tetrafluoride

tif4

952

CFCl₃

Trichloromonofluoromethane

cfcl3

953

CCl₄⁺

Carbon tetrachloride cation

ccl4+

954

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

955

SiCl₄

Silane, tetrachloro-

sicl4

956

CF₃I

trifluoroiodomethane

cf3i

957

CBrCl₃

Methane, bromotrichloro-

cbrcl3

958

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

959

GeCl₄

Germanium Tetrachloride

gecl4

960

CFClBrI

fluorochlorobromoiodomethane

cfclbri

961

CF₂I₂

difluorodiiodomethane

cf2i2

962

CCl₂I₂

dichlorodiiodomethane

ccl2i2

963

CBr₃I

tribromoiododmethane

cbr3i

964

CI₄

tetraiodomethane

ci4

965

SiI₄

silicon tetraiodide

sii4

966

C₂HF₃

Trifluoroethylene

c2hf3

967

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

968

CHClCCl₂

Trichloroethylene

chclccl2

969

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

970

HClO₄

perchloric acid

hclo4

971

HSO₃F

Fluorosulfonic acid

hso3f

972

CF₃OH

trifluoromethanol

cf3oh

973

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

974

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

975

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

976

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

977

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

978

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

979

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

980

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

981

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

982

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

983

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

984

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

985

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

986

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

987

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

988

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

989

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

990

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

991

CH₃CClCHCH₃

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

bute2cl2e

992

CH₃CClCHCH₃

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

bute2cl2z

993

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

994

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

995

C₄H₉F

1-fluorobutane

butaf1

996

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

997

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

998

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

999

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1000

XeF₄

Xenon tetrafluoride

xef4

1001

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1002

C₆H₂

hexatriyne

c6h2

1003

C₆H₄

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

c6h4e

1004

C₆H₄

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

c6h4z

1005

C₆H₄

Benzyne

benzyne

1006

C₆H₅

phenyl

1007

C₆H₅^-

phenyl anion

phenyl-

1008

C₆H₆

2,4-Hexadiyne

hexadiyne

1009

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1010

C₆H₆

Trimethylenecycopropane

tmcp

1011

C₆H₈

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

c821078

1012

C₆H₈

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

c59660650

1013

C₆H₈

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

hexatri135

1014

C₆H₈

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

hetr234c

1015

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1016

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1017

C₆H₈

3-Methylenecyclopentene

c930267

1018

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1019

C₆H₈

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

c30830207

1020

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1021

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1022

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1023

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1024

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1025

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1026

C₆H₁₀

1-Hexyne

hexyne1

1027

C₆H₁₀

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

hexdi24ee

1028

C₆H₁₀

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

hexdi24ez

1029

C₆H₁₀

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

hexdi24zz

1030

C₆H₁₀

2-Hexyne

c764352

1031

C₆H₁₀

cyclohexene

1032

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1033

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1034

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1035

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1036

C₆H₁₂

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

dmcb12t

1037

C₆H₁₂

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

dmcb13t

1038

C₆H₁₂

(E)-2-Hexene

e2hexene

1039

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1040

C₆H₁₂

(E)-hex-3-ene

e3hexene

1041

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1042

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1043

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1044

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1045

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1046

C₆H₁₂

3-methylenepentane

c760214

1047

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1048

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1049

C₆H₁₂

Cyclohexane

cyclohexane

1050

C₆H₁₂

Cyclopentane, methyl-

c96377

1051

C₆H₁₂

Ethylcyclobutane

c4806615

1052

C₆H₁₂

hex-1-ene

hexene1

1053

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1054

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1055

C₆H₁₄

Hexane

hexane

1056

C₆H₁₄

Pentane, 2-methyl-

penta2

1057

C₆H₁₄

Pentane, 3-methyl-

penta3

1058

C₄N₂

2-Butynedinitrile

c4n2

1059

C₄H₂N₂

Fumaronitrile

c4h2n2

1060

C₂H₂N₄

sym-tetrazine

ttz

1061

C₃H₃N₃

1,3,5-Triazine

triazine135

1062

CH₃N₅

5-Aminotetrazole

c4418615

1063

C₄H₄N₂

1,3-Diazine

diazine13

1064

C₄H₄N₂

Pyrazine

pyrazine

1065

C₄H₄N₂

Pyridazine

pyridazine

1066

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1067

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1068

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1069

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1070

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1071

C₅H₅N

Pyridine

pyridine

1072

B₃N₃H₆

borazine

1073

C₆H₆

Fulvene

fulvene

1074

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1075

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1076

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1077

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1078

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1079

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1080

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1081

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1082

C₅H₉N

Pentanenitrile

c110598

1083

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1084

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1085

C₅H₁₁N

Cyclopentanamine

cypentam

1086

C₅H₁₁N

Piperidine

piper

1087

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1088

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1089

Na₂CO₃

Sodium Carbonate

na2co3

1090

C₂O₄^--

oxalate anion

c2o4

1091

C₂H₃NO₃

Oxamic acid

oxamic

1092

C₄H₄O₂

2(5H)-Furanone

furanone

1093

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1094

C₂H₄N₂O₂

Oxalamide

oxalamide

1095

C₂H₄CO₃

Ethylene carbonate

etco3

1096

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1097

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1098

C₄H₅NO

3-Methylisoxazole

isox3m

1099

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1100

C₄H₅NS

4-Methylthiazole

c693958

1101

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1102

C₅H₆O

2-methylfuran

furan2m

1103

C₅H₆O

3-Methylfuran

furan3m

1104

C₅H₆S

Thiophene, 2-methyl-

c554143

1105

C₅H₆S

Thiophene, 3-methyl-

c616444

1106

C₄H₆O₂

2,3-Butanedione

c431038

1107

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1108

C₄H₆O₂

Crotonic Acid

crot

1109

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1110

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1111

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1112

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1113

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1114

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1115

C₄H₆OS

Vinyl sulfoxide

c1115157

1116

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1117

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1118

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1119

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1120

C₄H₇NO

2-Pyrrolidinone

c616455

1121

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1122

C₄H₇NO

Methacrylamide

c79390

1123

C₄H₇NO

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

c1120645

1124

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1125

C₃H₇ONO

Propyl nitrite

prono

1126

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1127

CH₃CH(NH₂)COOH

Alanine

alanine

1128

CH₃NHCH₂COOH

Sarcosine

sarcosine

1129

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1130

NH₂COOC₂H₅

Urethane

urethane

1131

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1132

C₅H₈O

Cyclopentanone

c120923

1133

C₅H₈O

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

c1487156

1134

C₅H₈O

Methyl cyclopropyl ketone

c765435

1135

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1136

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1137

C₄H₈O₂

1,3-Dioxane

dioxan13

1138

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1139

C₄H₈O₂

1,4-Dioxane

dioxan14

1140

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1141

C₄H₈OS

s-Ethyl thioacetate

c625605

1142

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1143

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1144

C₄H₉NO

Butanamide

c541355

1145

C₄H₉NO

Propanamide, 2-methyl-

c563837

1146

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1147

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1148

C₅H₁₀O

2-methylbutyraldehyde

2meba

1149

C₅H₁₀O

2-Pentanone

mpk

1150

C₅H₁₀O

Cyclopentanol

c96413

1151

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1152

C₅H₁₀O

Pentanal

pal

1153

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1154

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1155

C₅H₁₀S

Cyclopentanethiol

c1679078

1156

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1157

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1158

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1159

C₄H₁₀O₂

1,3-Butanediol

budiol13

1160

C₄H₁₀O₂

1,4-Butanediol

budiol14

1161

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1162

C₄H₁₀OS

Diethyl sulfoxide

c70291

1163

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1164

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1165

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1166

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1167

C₅H₁₂O

1-Pentanol

pentanol1

1168

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1169

C₅H₁₂O

2-Pentanol

peol2

1170

C₅H₁₂O

3-Pentanol

pentan3ol

1171

C₅H₁₂O

Butane, 1-methoxy-

meobu

1172

C₅H₁₂O

Propane, 1-ethoxy-

proet

1173

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1174

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1175

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1176

C₅H₁₂S

1-Pentanethiol

c110667

1177

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1178

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1179

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1180

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1181

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1182

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1183

C₅H₁₂S

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

c6163640

1184

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1185

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1186

B₂F₄

Diboron tetrafluoride

b2f4

1187

B₂Cl₄

Diboron tetrachloride

b2cl4

1188

C₂F₄

Tetrafluoroethylene

c2f4

1189

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1190

C₂FCl₃

fluorotrichloroethene

c2fcl3

1191

C₂Cl₄

Tetrachloroethylene

c2cl4

1192

CF₃OF

Trifluoromethylhypofluorite

cf3of

1193

AsF₅

Arsenic pentafluoride

asf5

1194

PCl₅

Phosphorus pentachloride

pcl5

1195

SF₅

Sulfur pentafluoride

sf5

1196

SbCl₅

Antimony pentachloride

sbcl5

1197

BrF₅

bromine pentafluoride

brf5

1198

ClF₅

chlorinepentafluoride

clf5

1199

CF₃CHO

trifluoroacetaldehyde

cf3cho

1200

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1201

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1202

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1203

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1204

CF₃COOH

trifluoroacetic acid

cf3cooh

1205

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1206

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1207

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1208

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1209

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1210

C₄H₈Cl₂

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

c2211678

1211

C₄H₈Cl₂

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

c4028562

1212

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1213

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1214

C₆H₅CH₂

benzyl radical

benzyl

1215

C₆H₅CH₃

toluene

1216

C₇H₈

cycloheptatriene

cht

1217

C₇H₈

Norbornadiene

norbor

1218

C₇H₁₂

Norbornane

nor

1219

C₇H₁₄

cycloheptane

c7h14

1220

C₇H₁₆

2-methylhexane

2mhex

1221

C₇H₁₆

3-methylhexane

hex3m

1222

C₇H₁₆

heptane

1223

C₆H₇N

2-Methylpyridine

1224

C₆H₅NH₂

aniline

1225

C₆H₁₃N

2-Methylpiperidine

pip2m

1226

C₆H₁₃N

cyclohexanamine

cham

1227

C₆H₁₅N

triethylamine

tea

1228

N₂O₅

Dinitrogen pentoxide

n2o5

1229

C₄H₂O₃

Maleic Anhydride

malan

1230

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1231

C₆H₅O

phenoxy radical

phenoxy

1232

C₅H₅NO

2(1H)-Pyridinone

c72762006

1233

C₅H₅NO

2(3H)-Pyridinone

c9000048

1234

C₅H₅NO

2(5H)-Pyridinone

c9000037

1235

C₅H₅NO

2-Pyridinol

c109104

1236

C₅H₅NO

3(2H)-Pyridinone

c9000004

1237

C₅H₅NO

3(4H)-Pyridinone

c9000026

1238

C₅H₅NO

3(6H)-Pyridinone

c9000015

1239

C₅H₅NO

3-Pyridinol

c109002

1240

C₅H₅NO

4(1H)-Pryidinone

c9000060

1241

C₅H₅NO

4(3H)-Pryidinone

c9000059

1242

C₅H₅NO

4-Pyridinol

c626642

1243

C₆H₅OH

phenol

1244

C₆H₆O

2,4-Cyclohexadienone

c24599573

1245

C₆H₆O

2,5-Cyclohexadienone

c5664335

1246

C₆H₅SH

Benzenethiol

phsh

1247

HO₂CCHNH₂CH₂OH

Serine

serine

1248

C₅H₈O₂

Acetylacetone

acac

1249

C₄H₈O₂S

Sulfolane

sulfolane

1250

CH(C₂H₃)₃

trivinyl methane

tvm

1251

C₆H₁₀O

cyclohexanone

chexo

1252

C₆H₁₂O

hexanal

c6h12o

1253

C₃H₇OC₃H₇

di-n-propyl ether

propr

1254

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1255

PF₆^-

Hexafluorophosphate ion

pf6-

1256

SeF₆

Selenium hexafluoride

sef6

1257

SF₅Cl

sulfur chloropentafluoride

sf5cl

1258

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1259

CF₃CHCl₂

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

cf3chcl2

1260

CHCl₂CClF₂

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

chcl2cclf2

1261

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1262

C₆H₅F

Fluorobenzene

bzf

1263

C₆H₅Cl

chlorobenzene

bzcl

1264

C₆H₅Br

bromobenzene

bzbr

1265

C₈H₆

Calicene

calicene

1266

C₆H₅CCH

phenylacetylene

phac

1267

C₈H₆

benzocyclobutadiene

bcbd

1268

C₈H₆

Pentalene

pentalene

1269

C₆H₅CHCH₂

Styrene

styrene

1270

C₈H₈

cyclooctatetraene

cot

1271

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1272

CH₃C₆H₄CH₃

meta-xylene

mxylene

1273

CH₃C₆H₄CH₃

paraxylene

pxylene

1274

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1275

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1276

C₈H₁₈

Octane

c8h18

1277

C₆H₅CN

phenyl cyanide

phcn

1278

C₆H₁₂N₂

Triethylenediamine

ted

1279

C₄O₄^--

squarate dianion

c4o4--

1280

S₈

Octasulfur

1281

C₆H₄O₂

parabenzoquinone

pbq

1282

C₄H₄N₂O₂

Uracil

uracil

1283

C₆H₅OCH₃

Anisole

anisole

1284

C₅H₉NO₂

Proline

proline

1285

C₆H₁₂O₂

Methyl pivalate

c598981

1286

C₆H₁₂O₂

Hexanoic acid

hexa

1287

C₄F₄

tetrafluorcyclobutadiene

c4f4

1288

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1289

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1290

CF₂ClCF₂Cl

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

cf2clcf2cl

1291

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1292

CF₂ClCFCl₂

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

cf2clcfcl2

1293

CF₃CCl₃

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

cf3ccl3

1294

C₂F₆

hexafluoroethane

c2f6

1295

IF₇

Iodine heptafluoride

if7

1296

C₆H₄F₂

metadifluorobenzene

mdfb

1297

C₆H₄F₂

orthodifluorobenzene

odfb

1298

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1299

C₉H₈

Indene

indene

1300

C₉H₈

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

snt

1301

C₉H₁₂

n-propyl benzene

prbz

1302

C(CN)₄

tetracyanomethane

c5n4

1303

C₅H₄N₄

purine

1304

C₈H₇N

Indole

indole

1305

C₃H₃N₃O₃

cyanuric acid

cyanuric

1306

C₆H₅NO₂

Nitrobenzene

c6h5no2

1307

C₆H₅COOH

benzoic acid

benzo

1308

CH₃COC₆H₅

acetophenone

acph

1309

C₃Cl₃N₃

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

c3cl3n3

1310

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1311

C₁₀H₈

Azulene

azu

1312

C₁₀H₁₆

adamantane

1313

C₆N₄

Tetracyanoethylene

tcne

1314

C₆N₄^-

tetracyanoethylene anion

tcne-

1315

C₁₀H₂₂

Decane

decane

1316

C₄F₆

perfluorobutadiene

c4f6

1317

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1318

C₃F₈

perfluoropropane

c3f8

1319

Fe(CO)₅

Iron pentacarbonyl

ipc

1320

Fe(C₅H₅)₂

ferrocene

fecp2

1321

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1322

C₁₂H₈

Acenaphthylene

acenaph

1323

C₁₂H₁₀

Heptalene

heptalene

1324

C₆H₁₂O₆

Inositol

inositol

1325

C₆F₆

hexafluorobenzene

c6f6

1326

C₁₄H₁₀

Anthracene

anth

1327

C₁₄H₁₀

Phenanthrene

phenanthrene

1328

C₁₂H₁₀N₂

azobenzene

1329

C₁₆H₁₀

Pyrene

pyrene

1330

C₁₈H₁₂

Tetracene

tetracene

1331

C₂₄H₁₂

Coronene

coronene

1332

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Resources > Info on Results > Calculations Done > Method and basis set