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 B97D3 /STO-3G

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 anion	²Σ_u⁺	D_∞h
4	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
5	He⁺	Helium atom cation	²S	K_h
6	HeH⁺	Helium hydride cation	¹Σ	C_∞v
7	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
8	Li^-	Lithium atom anion	¹S	K_h
9	K	Potassium atom	²S	K_h
10	LiH⁺	lithium hydride cation	²Σ	C_∞v
11	KH	Potassium hydride	¹Σ	C_∞v
12	MgH	magnesium monohydride	²Σ	C_∞v
13	ZnH⁺	Zinc, protonated
14	BeH₂⁺	Beryllium dihydride cation
15	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
16	Al^-	Aluminum atom anion	³P	K_h
17	Al⁺	Aluminum atom cation	¹S	K_h
18	Ga	Gallium atom	²P
19	Ga^-	Gallium atom anion	³P	O_h
20	Ga⁺	Gallium atom cation	¹S
21	GaH	Gallium monohydride	¹Σ	C_∞v
22	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
23	BH₃⁺	boron trihydride cation	²B₂	C_2v
24	BH₃⁺	boron trihydride cation		C_2v
25	AlH₃^-	aluminum trihydride anion		C_3v
26	BH₄^-	borohydride anion	¹A₁	T_d
27	C	Carbon atom	³P₀	K_h
28	Si^-	Silicon atom anion	⁴S	K_h
29	Ge	Germanium atom	³P	K_h
30	Ge^-	Germanium anion	⁴S	K_h
31	Ge⁺	Germanium cation	²P	K_h
32	Sn	Tin atom
33	Sn⁺	Tin cation
34	CH	Methylidyne	²Π_1/2	C_∞v
35	SiH	Silylidyne	²Π	C_∞v
36	GeH	germylidene	²Π	C_∞v
37	CH₂^-	methylene anion	²B₁	C_2v
38	GeH₂	germylene	¹A₁	C_2v
39	CH₃	Methyl radical	²A₁	D_3h
40	SiH₃	Silyl radical	²A₁	C_3v
41	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
42	GeH₃	Germyl radical	²A₁	C_3v
43	GeH₃⁺	germyl cation	¹A₁^'	D_3h
44	CH₄	Methane	¹A₁	T_d
45	SiH₂D₂	silane-d2
46	SiH₄	Silane	¹A₁	T_d
47	GeH₄	Germane	¹A₁	T_d
48	SnH₄	Stannane
49	SiH₅⁺	Silane, protonated
50	N	Nitrogen atom	⁴S	K_h
51	P	Phosphorus atom	⁴S	K_h
52	V⁺	Vanadium atom cation	⁵D	K_h
53	As	Arsenic atomic	⁴S	K_h
54	As^-	Arsenic anion	³P	K_h
55	As⁺	Arsenic cation	³P	K_h
56	Sb	Antimony atom
57	PH	phosphorus monohydride	³Σ^-	C_∞v
58	AsH	Arsenic monohydride	³Σ	C_∞v
59	SbH	Antimony monohydride
60	NH₂	Amino radical	²B₁	C_2v
61	NH₂⁺	Amino cation	³B₁	C_2v
62	NH₂⁺	Amino cation	¹A₁	C_2v
63	NH₃	Ammonia	¹A₁	C_3v
64	PH₃	Phosphine	¹A₁	C_3v
65	PH₃⁺	Phosphine cation	²A₁	C_3v
66	AsH₃	Arsine	¹A₁	C_3v
67	AsH₃⁺	Arsine cation	²A₁	C_3v
68	SbH₃	Stibine
69	AsH₄⁺	Arsonium
70	NH₄	Ammonium radical
71	NH₄⁺	ammonium cation	¹A₁	T_d
72	PH₄	Phosphoranyl radical
73	PH₄⁺	phosphonium cation
74	O	Oxygen atom	³S	K_h
75	S	Sulfur atom
76	Se	Selenium atom	³P	K_h
77	Se^-	Selenium atom anion	²P	K_h
78	Se⁺	Selenium atom cation	⁴S	K_h
79	Te	Tellurium atom
80	Te⁺	Tellurium atom cation
81	OH	Hydroxyl radical	²Π	C_∞v
82	OH^-	hydroxide anion	¹Σ	C_∞v
83	OH⁺	hydoxyl cation	³Σ	C_∞v
84	HS^-	mercapto anion	¹Σ	C_∞v
85	HS⁺	sulfur monohydride cation	³Σ	C_∞v
86	CrH	Chromium hydride	⁶Σ	C_∞v
87	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
88	HSe	Selenium monohydride	²Π	C_∞v
89	HSe^-	selenium monohydride anion	¹Σ	C_∞v
90	HSe⁺	selenium monohydride cation	³Σ	C_∞v
91	TeH	Telluryl radical
92	H₂O	Water	¹A₁	C_2v
93	H₂O^-	water anion	²A₁	C_2v
94	H₂O^-	water anion	²A^'	C_s
95	H₂O⁺	water cation	²B₁	C_2v
96	HDO	Water-d1	¹A₁	C_2v
97	H₂S	Hydrogen sulfide	¹A₁	C_2v
98	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
99	H₂Se	Hydrogen selenide	¹A₁	C_2v
100	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
101	H₂Te	Hydrogen Telluride
102	H₃O⁺	hydronium cation	¹A₁	C_3v
103	H₃S⁺	Sulfonium cation	¹A₁	C_3v
104	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
105	F	Fluorine atom	²P	K_h
106	F^-	Fluorine atom anion	¹S	K_h
107	F⁺	Fluorine atom cation	³S	K_h
108	F⁺	Fluorine atom cation	¹D	K_h
109	Cl	Chlorine atom	²P	K_h
110	Cl^-	Chlorine atom anion	¹S	K_h
111	Cl⁺	Chlorine atom cation	³P	K_h
112	Cl⁺	Chlorine atom cation	¹D	K_h
113	Br	Bromine atom	²P	K_h
114	Br^-	Bromine atom anion	¹S	K_h
115	Br⁺	Bromine atom cation	³P	K_h
116	I^-	Iodine atom anion	¹S	K_h
117	I⁺	Iodine atom cation	³P	K_h
118	HF	Hydrogen fluoride	¹Σ	C_∞v
119	HF^-	hydrogen fluoride anion	²Σ	C_∞v
120	HF⁺	hydrogen fluoride cation	²Π	C_∞v
121	HCl	Hydrogen chloride	¹Σ	C_∞v
122	HCl^-	hydrogen chloride anion	²Σ	C_∞v
123	HCl⁺	hydrogen chloride cation	²Π	C_∞v
124	HBr	hydrogen bromide	¹Σ	C_∞v
125	HBr^-	hydrogen bromide anion	²Σ	C_∞v
126	HBr⁺	hydrogen bromide cation	²Π	C_∞v
127	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
128	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
129	Kr	Krypton atom	¹S	K_h
130	Kr⁺	Krypton cation	²P	K_h
131	Xe	Xenon atom	¹S	K_h
132	HeLi⁺	Helium Lithium cation
133	ArH⁺	Argon hydride cation	¹Σ	C_∞v
134	KrH⁺	Protonated Krypton	¹Σ	C_∞v
135	XeH⁺	Xenon, protonated	¹Σ	C_∞v
136	NaLi	lithium sodium	¹Σ	C_∞v
137	Na₂	Sodium diatomic	¹Σ_g	D_∞h
138	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
139	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
140	LiAl	Lithium Aluminum
141	NaAl	Sodium aluminum	¹Σ	C_∞v
142	HBBH	Diborane(2)	³Σ_G	D_∞h
143	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
144	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
145	B₂H₆	Diborane	¹A_g	D_2h
146	B₂H₆⁺	Diborane cation
147	CaC	Calcium monocarbide
148	BSi	Boron silicide	⁴Σ	C_∞v
149	BSi	Boron silicide	²Σ	C_∞v
150	GeC	Germanium monocarbide	¹Σ	C_∞v
151	SiGe	Silicon Germanium
152	C₂H	Ethynyl radical	²Σ	C_∞v
153	C₂H^-	Ethynyl anion	¹Σ	C_∞v
154	C₂H₂	Acetylene	¹Σ_g	D_∞h
155	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
156	C₂H₂⁺	acetylene cation
157	H₂CC^-	vinylidene anion
158	HCCH^-	acetylene anion
159	HCCH^-	acetylene anion
160	Si₂H₂	disilyne
161	Si₂H₂	disilyne
162	Si₂H₂	disilyne
163	Si₂H₂	disilyne
164	CH₃Li	methyl lithium	¹A₁	C_3v
165	C₂H₃	vinyl	²A^'	C_s
166	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
167	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
168	C₂H₄	Ethylene	¹A_g	D_2h
169	C₂H₄⁺	Ethylene cation	²B₃	D₂
170	Si₂H₄	Disilene
171	Si₂H₄	Disilene
172	Si₂H₄	Disilene
173	C₂H₅	Ethyl radical	²A^'	C_s
174	C₂H₆	Ethane	¹A_1g	D_3d
175	Si₂H₆	disilane	¹E_u	D_3d
176	LiN	Lithium Nitride	³Σ	C_∞v
177	LiP	Lithium monophosphide
178	LiP	Lithium monophosphide
179	MgN	Magnesium Nitride
180	MgN	Magnesium Nitride
181	GaAs	Gallium arsenide	³Π
182	GaAs	Gallium arsenide	¹Σ
183	CN	Cyano radical	²Σ	C_∞v
184	SiP	Silicon monophosphide	²Π	C_∞v
185	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
186	N₂	Nitrogen diatomic
187	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
188	PN	Phosphorus mononitride	¹Σ	C_∞v
189	HCN	Hydrogen cyanide	¹Σ	C_∞v
190	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
191	HNC⁺	hydrogen isocyanide cation
192	HCP⁺	Phosphaethyne cation
193	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
194	LiNH₂	lithium amide
195	HBNH	Boranimine	¹Σ	C_∞v
196	H₂NN	Isodiazene
197	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
198	CH₂NH	Methanimine	¹A^'	C_s
199	CH₂NH⁺	Methanimine cation
200	CHNH₂	aminomethylene
201	CHNH₂⁺	Aminocarbene cation
202	BH₂NH₂	Boranamine
203	N₂H₄	Hydrazine	¹A	C₂
204	CH₃NH₂	methyl amine	¹A^'	C_s
205	SiH₃NH₂	Silane, amino
206	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
207	BH₃PH₃	borane phosphine
208	BH₃NH₃	borane ammonia	¹A₁	C_3v
209	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
210	N₂H₇⁺	ammonia ammonium dimer
211	LiSe	Lithium monoselenide
212	CaO	Calcium monoxide	¹Σ	C_∞v
213	CaS	Calcium sulfide	¹Σ	C_∞v
214	BO	boron monoxide	²Σ	C_∞v
215	GaO	Gallium monoxide	²Σ	C_∞v
216	GaS	Gallium monosulfide
217	CO	Carbon monoxide	¹Σ	C_∞v
218	CO^-	carbon monoxide anion	²Π	C_∞v
219	CO⁺	carbon monoxide cation	²Σ	C_∞v
220	SiO	Silicon monoxide	¹Σ	C_∞v
221	SiS	silicon monosulfide	¹Σ	C_∞v
222	CSe	Carbon monoselenide	¹Σ	C_∞v
223	GeO	Germanium monoxide	¹Σ	C_∞v
224	SiSe	Silicon Monoselenide
225	SiSe⁺	Silicon Monoselenide cation
226	GeSe	Germanium monoselenide
227	NO	Nitric oxide	²Π	C_∞v
228	NO^-	nitric oxide anion	³Σ	C_∞v
229	NO⁺	nitric oxide cation	¹Σ	C_∞v
230	PO	Phosphorus monoxide	²Π	C_∞v
231	PS	phosphorus sulfide	²Σ	C_∞v
232	NSe	Nitrogen monoselenide	²Π	C_∞v
233	AsS	Arsenic monosulfide	²Π	C_∞v
234	PSe	Phosphorus monoselenide	²Π	C_∞v
235	AsSe	Arsenic monoselenide	²Π	C_∞v
236	O₂	Oxygen diatomic	³Σ_g	D_∞h
237	O₂^-	oxygen diatomic anion	²Π	D_∞h
238	O₂^--	dioxygen dianion
239	SO	Sulfur monoxide	³Σ	C_∞v
240	SO	Sulfur monoxide	¹Σ	C_∞v
241	SO⁺	sulfur monoxide cation	²Π	C_∞v
242	S₂	Sulfur diatomic	³Σ_g	D_∞h
243	SeO	Selenium monoxide	³Σ	C_∞v
244	TeO	Tellurium monoxide
245	Se₂	Selenium diatomic	³Σ_g	D_∞h
246	Te₂	Tellurium diatomic
247	LiOH	lithium hydroxide	¹Σ	C_∞v
248	KOH	Potassium hydroxide	¹Σ	C_∞v
249	BeOH	beryllium monohydroxide	²A^'	C_s
250	HBO	Boron hydride oxide	¹Σ	C_∞v
251	HBS	hydrogen boron sulfide	¹Σ	C_∞v
252	COH	Hydroxymethylidyne
253	HCO	Formyl radical	²A^'	C_s
254	HCO^-	formyl anion	¹A^'	C_s
255	HCO⁺	Formyl cation	¹Σ	C_∞v
256	HNO	Nitrosyl hydride	¹A^'	C_s
257	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
258	HO₂⁺	Hydroperoxy cation	³A^"	C_s
259	HSO⁺	Sulfur Monoxide, S-protonated
260	SOH	Sulfur Hydroxide
261	SOH⁺	Sulfur Monoxide, protonated
262	H₂CO	Formaldehyde	¹A₁	C_2v
263	H₂CO^-	formaldehyde anion	²A^'	C_s
264	H₂CO^-	formaldehyde anion
265	H₂CO⁺	formaldehyde cation	²B₂	C_2v
266	H₂CS	Thioformaldehyde	¹A₁	C_2v
267	H₂CS^-	thioformaldehyde anion
268	H₂CS^-	thioformaldehyde anion
269	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
270	H₂CSe	Selenoformaldehyde
271	H₂O₂	Hydrogen peroxide	¹A	C₂
272	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
273	H₂OO	water oxide
274	HOSH	hydrogen thioperoxide
275	H₂S₂	Disulfane	¹A	C₂
276	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
277	H₂Se₂	hydrogen diselenide
278	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
279	CH₃O^-	methoxy anion	¹A₁	C_3v
280	NH₂OH	hydroxylamine	¹A^'	C_s
281	NH₂OH⁺	Hydroxylamine cation
282	NH₂SH	Thiohydroxylamine
283	NH₂SH	Thiohydroxylamine
284	NH₃S	sulfidoazane
285	CH₃OH	Methyl alcohol	¹A^'	C_s
286	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
287	CH₃SH	Methanethiol	¹A^'	C_s
288	SiH₃OH	silanol
289	NH₂OH₂⁺	protonated hydroxylamine
290	NH₃OH⁺	N-protonated hydroxylamine
291	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
292	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
293	LiF	lithium fluoride	¹Σ	C_∞v
294	LiCl	lithium chloride	¹Σ	C_∞v
295	NaF⁺	sodium fluoride cation	²Σ	C_∞v
296	LiBr	Lithium Bromide	¹Σ	C_∞v
297	LiI	Lithium Iodide
298	NaI	Sodium Iodide
299	LiF⁺	lithium fluoride cation	²Π	C_∞v
300	CaBr	Calcium monobromide
301	BF	Boron monofluoride	¹Σ	C_∞v
302	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
303	GaF	Gallium monofluoride	¹Σ	C_∞v
304	AlBr	Aluminum monobromide
305	GaCl	Gallium monochloride	¹Σ_G	C_∞v
306	AlI	Aluminum monoiodide
307	GaBr	Gallium monobromide
308	CF	Fluoromethylidyne	²Π	C_∞v
309	SiCl	Clorosilylidyne	²Π	C_∞v
310	CBr	Carbon monobromide	²Π	C_∞v
311	GeF	Germanium monofluoride	²Π	C_∞v
312	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
313	GeCl	Germanium monochloride	²Π	C_∞v
314	GeCl⁺	Germanium monochloride cation
315	SiBr	Silicon monobromide	²Π	C_∞v
316	SiBr⁺	Silicon monobromide cation
317	NCl	nitrogen monochloride	³Σ	C_∞v
318	AsCl	Arsenic monochloride	³Σ	C_∞v
319	PBr	Phosphorus monobromide
320	ClO	Monochlorine monoxide	²Π	C_∞v
321	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
322	SF	Monosulfur monofluoride	²Π	C_∞v
323	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
324	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
325	BrO	Bromine monoxide	²Π	C_∞v
326	BrO⁺	Bromine monoxide cation
327	SBr	Sulfur monobromide radical
328	SBr⁺	Sulfur monobromide cation
329	SeCl	Selenium monochloride	²Π	C_∞v
330	IO	Iodine monoxide
331	SeBr	Selenium monobromide
332	BrCl	Bromine monochloride	¹Σ	C_∞v
333	F₂	Fluorine diatomic	¹Σ_g	D_∞h
334	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
335	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
336	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
337	ClF⁺	clorine monofluoride cation	²Π	C_∞v
338	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
339	BrF	Bromine monofluoride	¹Σ	C_∞v
340	Br₂	Bromine diatomic	¹Σ_g	D_∞h
341	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
342	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
343	HCF	Fluoromethylene	¹A^'	C_s
344	HCF	Fluoromethylene	³A^"	C_s
345	HSiF	fluorosilylene
346	HSiCl	Chlorosilylene
347	HSiBr	monobromosilylene
348	HOF	Hypofluorous acid	¹A^'	C_s
349	HOCl	hypochlorous acid	¹A^'	C_s
350	HOCl⁺	hypochlorous acid cation
351	HOI	Hypoiodous acid
352	F₂H⁺	Fluorine, protonated	¹A^'	C_s
353	ClFH⁺	Chlorine fluoride, F-protonated
354	FClH⁺	Chlorine fluoride, Cl-protonated
355	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
356	CH₂Br	bromomethyl radical
357	CH₂F	fluoromethyl radical	²A	C_s
358	CH₂F⁺	fluoromethyl cation
359	CH₂Cl⁺	chloromethyl cation
360	CH₂Cl	chloromethyl radical	²A^'	C_s
361	CH₂Cl	chloromethyl radical	²B₁	C_2v
362	NH₂Cl	chloramine	¹A^'	C_s
363	CH₃F⁺	methyl fluoride cation
364	CH₃F	Methyl fluoride	¹A₁	C_3v
365	CH₃Cl	Methyl chloride	¹A₁	C_3v
366	CH₃Cl⁺	Methyl chloride cation
367	SiH₃F	monofluorosilane	¹A₁	C_3v
368	SiH₃Cl	chlorosilane	¹A₁	C₁
369	CH₃Br	methyl bromide	¹A₁	C_3v
370	GeH₃F	monofluorogermane
371	GeH₃Cl	monochlorogermane
372	SiH₃Br	bromosilane	¹A₁	C_3v
373	SiH₃I	Silyl Iodide
374	NH₃Cl⁺	protonated monochloroammonia
375	CH₃ClH⁺	methyl chloride, protonated
376	NH₄Cl	Ammonium chloride
377	LiNe⁺	Lithium Neon cation
378	Ar₂	Argon diatomic	¹S_g	D_∞h
379	C₃	carbon trimer	¹Σ_g	D_∞h
380	C₃	carbon trimer	¹A₁	C_2v
381	SiC₂	Silicon dicarbide
382	C₃H₄	cyclopropene	¹A₁	C_2v
383	CH₂CCH₂	allene	¹A₁	D_2d
384	CH₃CCH	propyne	¹A^'	C_3v
385	C₃H₆	Cyclopropane	¹A₁^'	D_3h
386	CH₂CHCH₃	Propene	¹A^'	C_s
387	C₃H₇	n-Propyl radical	²A^"	C₁
388	C₃H₇⁺	cyclopropane, protonated
389	CH₃CHCH₃	Isopropyl radical	²A	C₂
390	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
391	C₃H₈	Propane	¹A₁	C_2v
392	Si₃H₈	trisilane
393	LiCN	lithium cyanide	¹Σ	C*V LiCN
394	KCN	Potassium cyanide	¹Σ	C_∞v
395	KCN	Potassium cyanide	¹Σ	C_∞v
396	KCN	Potassium cyanide	¹A^'	C_s
397	ZnCN	Zinc monocyanide	²Σ	C_∞v
398	ZnNC	Zinc isocyanide	²Σ	C_∞v
399	AlCN	Aluminum monocyanide
400	AlNC	Aluminum isocyanide
401	CNN	Diazocarbene
402	N₃	azide radical	²Π_g	D_∞h
403	N₃⁺	azide cation	³Σ	C_∞v
404	HN₃	hydrogen azide	¹A^'	C_s
405	HN₃⁺	Hydrazoic acid cation
406	HNCNH	diiminomethane	¹A	C₂
407	HNNNH⁺	1,2-Triazadienium
408	NH₂NN⁺	hydrazoic acid, protonated
409	CH₃CN	Acetonitrile	¹A₁	C_3v
410	CH₃CN^-	acetonitrile anion	²E	C_3v
411	CH₃CN^-	acetonitrile anion	²A^'	C_s
412	CHNCH₂	2H-Azirine
413	CHNHCH	1H-Azirine
414	H₂CCNH	Ethenimine
415	H₂CNCH	methyleneaminomethylene
416	HCCNH₂	Ethynamine
417	HCNCH₂⁺	2H-Azirine cation
418	NH₂CNH⁺	cyanamide, cn protonated
419	NH₃CN⁺	cyanamide, amine protonated
420	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
421	CH₃CH₂NH₂	Ethylamine
422	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
423	Li₂O	dilithium oxide	¹Σ_g	D_∞h
424	Na₂O	disodium monoxide	¹Σ_g	Linear
425	Na₂O	disodium monoxide	¹A₁	C_2v
426	Na₂S	Sodium sulfide
427	Na₂S	Sodium sulfide
428	LiO₂	Lithium dioxide
429	NaO₂	Sodium superoxide
430	NCO	isocyanato radical	²Π	C_∞v
431	N₂O	Nitrous oxide	¹Σ	C_∞v
432	CO₂	Carbon dioxide	¹Σ_g	D_∞h
433	OCS	Carbonyl sulfide	¹Σ	C_∞v
434	CS₂	Carbon disulfide	¹Σ_g	D_∞h
435	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
436	OCSe	Carbonyl selenide	¹Σ	C_∞v
437	SCSe	Carbon sulfide selenide
438	SCTe	Carbon sulfide Telluride
439	NO₂	Nitrogen dioxide	²A₁	C_2v
440	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
441	NSO	sulfinyl amidogen
442	SNO	Nitrogen oxide sulfide
443	O₃	Ozone	¹A₁	C_s
444	SO₂	Sulfur dioxide	¹A₁	C_2v
445	SSO	Disulfur monoxide	¹A^'	C_s
446	S₃	Sulfur trimer	¹A₁	C_2v
447	S₃	Sulfur trimer
448	SeO₂	Selenium dioxide	¹A₁	C_2v
449	TeO₂	Tellurium Dioxide
450	HCCO	ketenyl radical	²Π	C_∞v
451	HCCO	ketenyl radical	²A^"	C_s
452	HCNO	fulminic acid	¹Σ	C_∞v
453	HNCS	Isothiocyanic acid
454	HSCN	thiocyanic acid	¹A^'	C_s
455	HOCO	Hydrocarboxyl radical	¹A^'	cis
456	HOCO	Hydrocarboxyl radical	¹A^'	trans
457	O₃H⁺	protonated ozone	¹A^'	C_s
458	O₃H⁺	protonated ozone
459	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
460	C₂H₂O	Oxirene	¹A₁	C_2v
461	CH₂CO	Ketene	¹A₁	C_2v
462	CH₂CS	Thioketene
463	Be(OH)₂	Beryllium hydroxide
464	Be(OH)₂	Beryllium hydroxide
465	Be(OH)₂	Beryllium hydroxide
466	H₂COO	Dioxymethyl radical	²A^'	C_s
467	H₂COO⁺	dioxymethyl cation	²A^'	C_s
468	HCOOH	Formic acid	¹A^'	C_s
469	HCOOH	Formic acid
470	BH₃CO	Borane carbonyl	¹A₁	C_3v
471	CH₂COH⁺	ketene, protonated
472	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
473	CHSNH₂	thioformamide
474	NHCHSH	Methanimidothioic acid
475	C₂H₄O	Ethylene oxide	¹A₁	C_2v
476	C₂H₄O⁺	ethylene oxide cation
477	CH₃CHO	Acetaldehyde	¹A^'	C_s
478	CH₃CHO⁺	acetaldehyde cation
479	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
480	C₂H₄S	Thiirane	¹A₁	C_2v
481	CH₂CHSH	Ethenethiol
482	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
483	NH₂CHOH⁺	Formamide, O-protonated
484	CH₃SSH	Hydrogen methyl disulfide
485	HSCH₂SH	Methanedithiol
486	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
487	NH₂CH₂OH	aminomethanol
488	CH₃CH₂OH	Ethanol	¹A^'	C_s
489	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
490	CH₃CH₂SH	ethanethiol	¹A^'	C_s
491	CH₃CH₂SH	ethanethiol	¹A	C₁
492	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
493	CH₃SCH₃⁺	dimethyl sulfide cation
494	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
495	CNF	iso cyanogen fluoride	¹Σ	C_∞v
496	BrCN	Cyanogen bromide	¹Σ	C_∞v
497	ICN	Cyanogen iodide	¹Σ	C_∞v
498	FBO	Boron monofluoride monoxide
499	BeBr₂	Beryllium bromide
500	CaBr₂	Calcium dibromide

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞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

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃^-

aluminum trihydride anion

C_3v

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

Tin atom

Sn⁺

Tin cation

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

GeH

germylidene

²Π

C_∞v

CH₂^-

methylene anion

²B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

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

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SnH₄

Stannane

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus 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

Antimony atom

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

SbH

Antimony monohydride

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

SbH₃

Stibine

AsH₄⁺

Arsonium

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

PH₄⁺

phosphonium cation

Oxygen atom

³S

K_h

Sulfur atom

Selenium atom

³P

K_h

Se^-

Selenium atom anion

²P

K_h

Se⁺

Selenium atom cation

⁴S

K_h

Tellurium atom

Te⁺

Tellurium atom cation

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

CrH

Chromium hydride

⁶Σ

C_∞v

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

HSe

Selenium monohydride

²Π

C_∞v

HSe^-

selenium monohydride anion

¹Σ

C_∞v

HSe⁺

selenium monohydride cation

³Σ

C_∞v

TeH

Telluryl radical

H₂O

Water

¹A₁

C_2v

H₂O^-

water anion

²A₁

C_2v

H₂O^-

water anion

²A^'

C_s

H₂O⁺

water cation

²B₁

C_2v

HDO

Water-d1

¹A₁

C_2v

H₂S

Hydrogen sulfide

¹A₁

C_2v

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

H₂Se

Hydrogen selenide

¹A₁

C_2v

100

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

101

H₂Te

Hydrogen Telluride

102

H₃O⁺

hydronium cation

¹A₁

C_3v

103

H₃S⁺

Sulfonium cation

¹A₁

C_3v

104

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

105

Fluorine atom

²P

K_h

106

F^-

Fluorine atom anion

¹S

K_h

107

F⁺

Fluorine atom cation

³S

K_h

108

F⁺

Fluorine atom cation

¹D

K_h

109

Chlorine atom

²P

K_h

110

Cl^-

Chlorine atom anion

¹S

K_h

111

Cl⁺

Chlorine atom cation

³P

K_h

112

Cl⁺

Chlorine atom cation

¹D

K_h

113

Bromine atom

²P

K_h

114

Br^-

Bromine atom anion

¹S

K_h

115

Br⁺

Bromine atom cation

³P

K_h

116

I^-

Iodine atom anion

¹S

K_h

117

I⁺

Iodine atom cation

³P

K_h

118

Hydrogen fluoride

¹Σ

C_∞v

119

HF^-

hydrogen fluoride anion

²Σ

C_∞v

120

HF⁺

hydrogen fluoride cation

²Π

C_∞v

121

HCl

Hydrogen chloride

¹Σ

C_∞v

122

HCl^-

hydrogen chloride anion

²Σ

C_∞v

123

HCl⁺

hydrogen chloride cation

²Π

C_∞v

124

HBr

hydrogen bromide

¹Σ

C_∞v

125

HBr^-

hydrogen bromide anion

²Σ

C_∞v

126

HBr⁺

hydrogen bromide cation

²Π

C_∞v

127

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

128

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

129

Krypton atom

¹S

K_h

130

Kr⁺

Krypton cation

²P

K_h

131

Xenon atom

¹S

K_h

132

HeLi⁺

Helium Lithium cation

133

ArH⁺

Argon hydride cation

¹Σ

C_∞v

134

KrH⁺

Protonated Krypton

¹Σ

C_∞v

135

XeH⁺

Xenon, protonated

¹Σ

C_∞v

136

NaLi

lithium sodium

¹Σ

C_∞v

137

Na₂

Sodium diatomic

¹Σ_g

D_∞h

138

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

139

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

140

LiAl

Lithium Aluminum

141

NaAl

Sodium aluminum

¹Σ

C_∞v

142

HBBH

Diborane(2)

³Σ_G

D_∞h

143

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

144

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

145

B₂H₆

Diborane

¹A_g

D_2h

146

B₂H₆⁺

Diborane cation

147

CaC

Calcium monocarbide

148

BSi

Boron silicide

⁴Σ

C_∞v

149

BSi

Boron silicide

²Σ

C_∞v

150

GeC

Germanium monocarbide

¹Σ

C_∞v

151

SiGe

Silicon Germanium

152

C₂H

Ethynyl radical

²Σ

C_∞v

153

C₂H^-

Ethynyl anion

¹Σ

C_∞v

154

C₂H₂

Acetylene

¹Σ_g

D_∞h

155

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

156

C₂H₂⁺

acetylene cation

157

H₂CC^-

vinylidene anion

158

HCCH^-

acetylene anion

159

HCCH^-

acetylene anion

160

Si₂H₂

disilyne

161

Si₂H₂

disilyne

162

Si₂H₂

disilyne

163

Si₂H₂

disilyne

164

CH₃Li

methyl lithium

¹A₁

C_3v

165

C₂H₃

vinyl

²A^'

C_s

166

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

167

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

168

C₂H₄

Ethylene

¹A_g

D_2h

169

C₂H₄⁺

Ethylene cation

²B₃

D₂

170

Si₂H₄

Disilene

171

Si₂H₄

Disilene

172

Si₂H₄

Disilene

173

C₂H₅

Ethyl radical

²A^'

C_s

174

C₂H₆

Ethane

¹A_1g

D_3d

175

Si₂H₆

disilane

¹E_u

D_3d

176

LiN

Lithium Nitride

³Σ

C_∞v

177

LiP

Lithium monophosphide

178

LiP

Lithium monophosphide

179

MgN

Magnesium Nitride

180

MgN

Magnesium Nitride

181

GaAs

Gallium arsenide

³Π

182

GaAs

Gallium arsenide

¹Σ

183

Cyano radical

²Σ

C_∞v

184

SiP

Silicon monophosphide

²Π

C_∞v

185

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

186

N₂

Nitrogen diatomic

187

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

188

Phosphorus mononitride

¹Σ

C_∞v

189

HCN

Hydrogen cyanide

¹Σ

C_∞v

190

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

191

HNC⁺

hydrogen isocyanide cation

192

HCP⁺

Phosphaethyne cation

193

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

194

LiNH₂

lithium amide

195

HBNH

Boranimine

¹Σ

C_∞v

196

H₂NN

Isodiazene

197

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

198

CH₂NH

Methanimine

¹A^'

C_s

199

CH₂NH⁺

Methanimine cation

200

CHNH₂

aminomethylene

201

CHNH₂⁺

Aminocarbene cation

202

BH₂NH₂

Boranamine

203

N₂H₄

Hydrazine

¹A

C₂

204

CH₃NH₂

methyl amine

¹A^'

C_s

205

SiH₃NH₂

Silane, amino

206

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

207

BH₃PH₃

borane phosphine

208

BH₃NH₃

borane ammonia

¹A₁

C_3v

209

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

210

N₂H₇⁺

ammonia ammonium dimer

211

LiSe

Lithium monoselenide

212

CaO

Calcium monoxide

¹Σ

C_∞v

213

CaS

Calcium sulfide

¹Σ

C_∞v

214

boron monoxide

²Σ

C_∞v

215

GaO

Gallium monoxide

²Σ

C_∞v

216

GaS

Gallium monosulfide

217

Carbon monoxide

¹Σ

C_∞v

218

CO^-

carbon monoxide anion

²Π

C_∞v

219

CO⁺

carbon monoxide cation

²Σ

C_∞v

220

SiO

Silicon monoxide

¹Σ

C_∞v

221

SiS

silicon monosulfide

¹Σ

C_∞v

222

CSe

Carbon monoselenide

¹Σ

C_∞v

223

GeO

Germanium monoxide

¹Σ

C_∞v

224

SiSe

Silicon Monoselenide

225

SiSe⁺

Silicon Monoselenide cation

226

GeSe

Germanium monoselenide

227

Nitric oxide

²Π

C_∞v

228

NO^-

nitric oxide anion

³Σ

C_∞v

229

NO⁺

nitric oxide cation

¹Σ

C_∞v

230

Phosphorus monoxide

²Π

C_∞v

231

phosphorus sulfide

²Σ

C_∞v

232

NSe

Nitrogen monoselenide

²Π

C_∞v

233

AsS

Arsenic monosulfide

²Π

C_∞v

234

PSe

Phosphorus monoselenide

²Π

C_∞v

235

AsSe

Arsenic monoselenide

²Π

C_∞v

236

O₂

Oxygen diatomic

³Σ_g

D_∞h

237

O₂^-

oxygen diatomic anion

²Π

D_∞h

238

O₂^--

dioxygen dianion

239

Sulfur monoxide

³Σ

C_∞v

240

Sulfur monoxide

¹Σ

C_∞v

241

SO⁺

sulfur monoxide cation

²Π

C_∞v

242

S₂

Sulfur diatomic

³Σ_g

D_∞h

243

SeO

Selenium monoxide

³Σ

C_∞v

244

TeO

Tellurium monoxide

245

Se₂

Selenium diatomic

³Σ_g

D_∞h

246

Te₂

Tellurium diatomic

247

LiOH

lithium hydroxide

¹Σ

C_∞v

248

KOH

Potassium hydroxide

¹Σ

C_∞v

249

BeOH

beryllium monohydroxide

²A^'

C_s

250

HBO

Boron hydride oxide

¹Σ

C_∞v

251

HBS

hydrogen boron sulfide

¹Σ

C_∞v

252

COH

Hydroxymethylidyne

253

HCO

Formyl radical

²A^'

C_s

254

HCO^-

formyl anion

¹A^'

C_s

255

HCO⁺

Formyl cation

¹Σ

C_∞v

256

HNO

Nitrosyl hydride

¹A^'

C_s

257

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

258

HO₂⁺

Hydroperoxy cation

³A^"

C_s

259

HSO⁺

Sulfur Monoxide, S-protonated

260

SOH

Sulfur Hydroxide

261

SOH⁺

Sulfur Monoxide, protonated

262

H₂CO

Formaldehyde

¹A₁

C_2v

263

H₂CO^-

formaldehyde anion

²A^'

C_s

264

H₂CO^-

formaldehyde anion

265

H₂CO⁺

formaldehyde cation

²B₂

C_2v

266

H₂CS

Thioformaldehyde

¹A₁

C_2v

267

H₂CS^-

thioformaldehyde anion

268

H₂CS^-

thioformaldehyde anion

269

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

270

H₂CSe

Selenoformaldehyde

271

H₂O₂

Hydrogen peroxide

¹A

C₂

272

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

273

H₂OO

water oxide

274

HOSH

hydrogen thioperoxide

275

H₂S₂

Disulfane

¹A

C₂

276

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

277

H₂Se₂

hydrogen diselenide

278

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

279

CH₃O^-

methoxy anion

¹A₁

C_3v

280

NH₂OH

hydroxylamine

¹A^'

C_s

281

NH₂OH⁺

Hydroxylamine cation

282

NH₂SH

Thiohydroxylamine

283

NH₂SH

Thiohydroxylamine

284

NH₃S

sulfidoazane

285

CH₃OH

Methyl alcohol

¹A^'

C_s

286

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

287

CH₃SH

Methanethiol

¹A^'

C_s

288

SiH₃OH

silanol

289

NH₂OH₂⁺

protonated hydroxylamine

290

NH₃OH⁺

N-protonated hydroxylamine

291

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

292

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

293

LiF

lithium fluoride

¹Σ

C_∞v

294

LiCl

lithium chloride

¹Σ

C_∞v

295

NaF⁺

sodium fluoride cation

²Σ

C_∞v

296

LiBr

Lithium Bromide

¹Σ

C_∞v

297

LiI

Lithium Iodide

298

NaI

Sodium Iodide

299

LiF⁺

lithium fluoride cation

²Π

C_∞v

300

CaBr

Calcium monobromide

301

Boron monofluoride

¹Σ

C_∞v

302

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

303

GaF

Gallium monofluoride

¹Σ

C_∞v

304

AlBr

Aluminum monobromide

305

GaCl

Gallium monochloride

¹Σ_G

C_∞v

306

AlI

Aluminum monoiodide

307

GaBr

Gallium monobromide

308

Fluoromethylidyne

²Π

C_∞v

309

SiCl

Clorosilylidyne

²Π

C_∞v

310

CBr

Carbon monobromide

²Π

C_∞v

311

GeF

Germanium monofluoride

²Π

C_∞v

312

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

313

GeCl

Germanium monochloride

²Π

C_∞v

314

GeCl⁺

Germanium monochloride cation

315

SiBr

Silicon monobromide

²Π

C_∞v

316

SiBr⁺

Silicon monobromide cation

317

NCl

nitrogen monochloride

³Σ

C_∞v

318

AsCl

Arsenic monochloride

³Σ

C_∞v

319

PBr

Phosphorus monobromide

320

ClO

Monochlorine monoxide

²Π

C_∞v

321

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

322

Monosulfur monofluoride

²Π

C_∞v

323

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

324

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

325

BrO

Bromine monoxide

²Π

C_∞v

326

BrO⁺

Bromine monoxide cation

327

SBr

Sulfur monobromide radical

328

SBr⁺

Sulfur monobromide cation

329

SeCl

Selenium monochloride

²Π

C_∞v

330

Iodine monoxide

331

SeBr

Selenium monobromide

332

BrCl

Bromine monochloride

¹Σ

C_∞v

333

F₂

Fluorine diatomic

¹Σ_g

D_∞h

334

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

335

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

336

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

337

ClF⁺

clorine monofluoride cation

²Π

C_∞v

338

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

339

BrF

Bromine monofluoride

¹Σ

C_∞v

340

Br₂

Bromine diatomic

¹Σ_g

D_∞h

341

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

342

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

343

HCF

Fluoromethylene

¹A^'

C_s

344

HCF

Fluoromethylene

³A^"

C_s

345

HSiF

fluorosilylene

346

HSiCl

Chlorosilylene

347

HSiBr

monobromosilylene

348

HOF

Hypofluorous acid

¹A^'

C_s

349

HOCl

hypochlorous acid

¹A^'

C_s

350

HOCl⁺

hypochlorous acid cation

351

HOI

Hypoiodous acid

352

F₂H⁺

Fluorine, protonated

¹A^'

C_s

353

ClFH⁺

Chlorine fluoride, F-protonated

354

FClH⁺

Chlorine fluoride, Cl-protonated

355

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

356

CH₂Br

bromomethyl radical

357

CH₂F

fluoromethyl radical

²A

C_s

358

CH₂F⁺

fluoromethyl cation

359

CH₂Cl⁺

chloromethyl cation

360

CH₂Cl

chloromethyl radical

²A^'

C_s

361

CH₂Cl

chloromethyl radical

²B₁

C_2v

362

NH₂Cl

chloramine

¹A^'

C_s

363

CH₃F⁺

methyl fluoride cation

364

CH₃F

Methyl fluoride

¹A₁

C_3v

365

CH₃Cl

Methyl chloride

¹A₁

C_3v

366

CH₃Cl⁺

Methyl chloride cation

367

SiH₃F

monofluorosilane

¹A₁

C_3v

368

SiH₃Cl

chlorosilane

¹A₁

C₁

369

CH₃Br

methyl bromide

¹A₁

C_3v

370

GeH₃F

monofluorogermane

371

GeH₃Cl

monochlorogermane

372

SiH₃Br

bromosilane

¹A₁

C_3v

373

SiH₃I

Silyl Iodide

374

NH₃Cl⁺

protonated monochloroammonia

375

CH₃ClH⁺

methyl chloride, protonated

376

NH₄Cl

Ammonium chloride

377

LiNe⁺

Lithium Neon cation

378

Ar₂

Argon diatomic

¹S_g

D_∞h

379

C₃

carbon trimer

¹Σ_g

D_∞h

380

C₃

carbon trimer

¹A₁

C_2v

381

SiC₂

Silicon dicarbide

382

C₃H₄

cyclopropene

¹A₁

C_2v

383

CH₂CCH₂

allene

¹A₁

D_2d

384

CH₃CCH

propyne

¹A^'

C_3v

385

C₃H₆

Cyclopropane

¹A₁^'

D_3h

386

CH₂CHCH₃

Propene

¹A^'

C_s

387

C₃H₇

n-Propyl radical

²A^"

C₁

388

C₃H₇⁺

cyclopropane, protonated

389

CH₃CHCH₃

Isopropyl radical

²A

C₂

390

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

391

C₃H₈

Propane

¹A₁

C_2v

392

Si₃H₈

trisilane

393

LiCN

lithium cyanide

¹Σ

C*V LiCN

394

KCN

Potassium cyanide

¹Σ

C_∞v

395

KCN

Potassium cyanide

¹Σ

C_∞v

396

KCN

Potassium cyanide

¹A^'

C_s

397

ZnCN

Zinc monocyanide

²Σ

C_∞v

398

ZnNC

Zinc isocyanide

²Σ

C_∞v

399

AlCN

Aluminum monocyanide

400

AlNC

Aluminum isocyanide

401

CNN

Diazocarbene

402

N₃

azide radical

²Π_g

D_∞h

403

N₃⁺

azide cation

³Σ

C_∞v

404

HN₃

hydrogen azide

¹A^'

C_s

405

HN₃⁺

Hydrazoic acid cation

406

HNCNH

diiminomethane

¹A

C₂

407

HNNNH⁺

1,2-Triazadienium

408

NH₂NN⁺

hydrazoic acid, protonated

409

CH₃CN

Acetonitrile

¹A₁

C_3v

410

CH₃CN^-

acetonitrile anion

²E

C_3v

411

CH₃CN^-

acetonitrile anion

²A^'

C_s

412

CHNCH₂

2H-Azirine

413

CHNHCH

1H-Azirine

414

H₂CCNH

Ethenimine

415

H₂CNCH

methyleneaminomethylene

416

HCCNH₂

Ethynamine

417

HCNCH₂⁺

2H-Azirine cation

418

NH₂CNH⁺

cyanamide, cn protonated

419

NH₃CN⁺

cyanamide, amine protonated

420

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

421

CH₃CH₂NH₂

Ethylamine

422

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

423

Li₂O

dilithium oxide

¹Σ_g

D_∞h

424

Na₂O

disodium monoxide

¹Σ_g

Linear

425

Na₂O

disodium monoxide

¹A₁

C_2v

426

Na₂S

Sodium sulfide

427

Na₂S

Sodium sulfide

428

LiO₂

Lithium dioxide

429

NaO₂

Sodium superoxide

430

NCO

isocyanato radical

²Π

C_∞v

431

N₂O

Nitrous oxide

¹Σ

C_∞v

432

CO₂

Carbon dioxide

¹Σ_g

D_∞h

433

OCS

Carbonyl sulfide

¹Σ

C_∞v

434

CS₂

Carbon disulfide

¹Σ_g

D_∞h

435

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

436

OCSe

Carbonyl selenide

¹Σ

C_∞v

437

SCSe

Carbon sulfide selenide

438

SCTe

Carbon sulfide Telluride

439

NO₂

Nitrogen dioxide

²A₁

C_2v

440

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

441

NSO

sulfinyl amidogen

442

SNO

Nitrogen oxide sulfide

443

O₃

Ozone

¹A₁

C_s

444

SO₂

Sulfur dioxide

¹A₁

C_2v

445

SSO

Disulfur monoxide

¹A^'

C_s

446

S₃

Sulfur trimer

¹A₁

C_2v

447

S₃

Sulfur trimer

448

SeO₂

Selenium dioxide

¹A₁

C_2v

449

TeO₂

Tellurium Dioxide

450

HCCO

ketenyl radical

²Π

C_∞v

451

HCCO

ketenyl radical

²A^"

C_s

452

HCNO

fulminic acid

¹Σ

C_∞v

453

HNCS

Isothiocyanic acid

454

HSCN

thiocyanic acid

¹A^'

C_s

455

HOCO

Hydrocarboxyl radical

¹A^'

cis

456

HOCO

Hydrocarboxyl radical

¹A^'

trans

457

O₃H⁺

protonated ozone

¹A^'

C_s

458

O₃H⁺

protonated ozone

459

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

460

C₂H₂O

Oxirene

¹A₁

C_2v

461

CH₂CO

Ketene

¹A₁

C_2v

462

CH₂CS

Thioketene

463

Be(OH)₂

Beryllium hydroxide

464

Be(OH)₂

Beryllium hydroxide

465

Be(OH)₂

Beryllium hydroxide

466

H₂COO

Dioxymethyl radical

²A^'

C_s

467

H₂COO⁺

dioxymethyl cation

²A^'

C_s

468

HCOOH

Formic acid

¹A^'

C_s

469

HCOOH

Formic acid

470

BH₃CO

Borane carbonyl

¹A₁

C_3v

471

CH₂COH⁺

ketene, protonated

472

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

473

CHSNH₂

thioformamide

474

NHCHSH

Methanimidothioic acid

475

C₂H₄O

Ethylene oxide

¹A₁

C_2v

476

C₂H₄O⁺

ethylene oxide cation

477

CH₃CHO

Acetaldehyde

¹A^'

C_s

478

CH₃CHO⁺

acetaldehyde cation

479

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

480

C₂H₄S

Thiirane

¹A₁

C_2v

481

CH₂CHSH

Ethenethiol

482

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

483

NH₂CHOH⁺

Formamide, O-protonated

484

CH₃SSH

Hydrogen methyl disulfide

485

HSCH₂SH

Methanedithiol

486

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

487

NH₂CH₂OH

aminomethanol

488

CH₃CH₂OH

Ethanol

¹A^'

C_s

489

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

490

CH₃CH₂SH

ethanethiol

¹A^'

C_s

491

CH₃CH₂SH

ethanethiol

¹A

C₁

492

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

493

CH₃SCH₃⁺

dimethyl sulfide cation

494

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

495

CNF

iso cyanogen fluoride

¹Σ

C_∞v

496

BrCN

Cyanogen bromide

¹Σ

C_∞v

497

ICN

Cyanogen iodide

¹Σ

C_∞v

498

FBO

Boron monofluoride monoxide

499

BeBr₂

Beryllium bromide

500

CaBr₂

Calcium dibromide

501

BF₂

Boron difluoride radical

²A₁

C_2v

502

FNO

Nitrosyl fluoride

¹A^'

C_s

503

ClNO

Nitrosyl chloride

¹A^'

C_s

504

FNS

Thionitrosyl fluoride

¹A^'

C_s

505

FSN

Thiazyl fluoride

¹A^'

C_s

506

OPCl

Phosphorus oxychloride

507

INO

Nitrosyl iodide

¹A^'

C_s

508

CF₂

Difluoromethylene

¹A₁

D_∞h

509

CFCl

chlorofluoromethylene

¹A^'

C_s

510

SiF₂

Silicon difluoride

¹A₁

C_2v

511

GeCl₂

Germanium dichloride

¹A₁

C_2v

512

CBr₂

dibromomethylene

¹A₁

C_2v

513

CBr₂

dibromomethylene

³B₁

C_2v

514

FOO⁺

Fluorine dioxide cation

515

OClO

Chlorine dioxide

²B₁

D_∞h

516

OClO^-

Chlorine dioxide anion

¹A^'

C_s

517

ClSO

Sulfur chloride oxide

²A^"

C_s

518

BrOO

Bromine dioxide

519

OBrO

Bromine dioxide radical

²B₁

C_2v

520

PF₂

Phosphorus difluoride

521

PF₂⁺

Phosphorus difluoride cation

522

FClO

chlorosyl fluoride

¹A^'

C_s

523

ClOF

Chlorine hypofluorite

¹A^'

C_s

524

SF₂

sulfur difluoride

¹A₁

C_2v

525

SeF₂

Selenium difluoride

526

SeCl₂

Selenium Dichloride

527

SBr₂

Sulfur dibromide

528

SeBr₂

Selenium dibromide

529

Br₃^-

tribromide anion

530

I₃^-

triiodide

531

SFCl

Sulfur chloride fluoride

532

HCCF

Fluoroacetylene

¹Σ

C_∞v

533

HCCBr

bromoacetylene

¹Σ

C_∞v

534

CHF₂

difluoromethyl radical

²A

C_s

535

CHF₂⁺

difluoromethyl cation

536

CHFCl

Chlorofluoromethyl radical

537

CHFCl⁺

Chlorofluoromethyl cation

538

CHCl₂⁺

dichloromethyl cation

539

CHBr₂

dibromomethyl radical

540

NHF₂

difluoramine

541

NHCl₂

dichloroamine

542

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

543

SiH₂F₂

difluorosilane

544

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

545

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

546

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

547

CH₂FI

fluoroiodomethane

548

CH₂Br₂

dibromomethane

¹A₁

C_2v

549

CH₂ClI

chloroiodomethane

550

CH₂BrI

bromoiodomethane

551

CH₂I₂

Diiodomethane

552

CH₃MgBr

Methyl Magnesium Bromide

553

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

554

C₂H₃I

Vinyl iodide

555

CH₂FOH

fluoromethanol

556

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

557

CHClCH₃

1-chloroethyl radical

²A

C₁

558

C₂H₅Br

Ethyl bromide

¹A^'

C_s

559

C₂H₅I

Ethyl iodide

560

XeF₂

Xenon difluoride

561

C₄

Carbon tetramer

³Σ_g

D_∞h

562

C₄

Carbon tetramer

563

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

564

C₄H₄

Tetrahedrane

565

C₄H₆

1-Methylcyclopropene

¹A

C₁

566

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

567

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

568

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

569

As₄

Arsenic tetramer

¹A₁

T_d

570

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

571

H₂CNCN

cyanamide, methylene

572

HNCCNH

Ethenediimine

573

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

574

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

575

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

576

C₂H₅CN

ethyl cyanide

¹A^'

C_s

577

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

578

H₂NCHCHNH₂

diaminoethylene

579

CH₇N₃

triaminomethane

580

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

581

N(SiH₃)₃

trisilylamine

582

(CH₃)₃NH⁺

protonated trimethyl amine

583

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

584

K₂O₂

dipotassium dioxide

585

C₃O

Tricarbon monoxide

¹Σ

C_∞v

586

ONNO

NO dimer

¹A_g

trans C2H

587

ONNO

NO dimer

¹A₁

cis C2V

588

S₂N₂

Disulfur dinitride

¹A_G

D_2h

589

CS₃^--

Carbonotrithioate

590

SO₃

Sulfur trioxide

¹A₁^'

D_3h

591

SO₃^--

Sulfate dianion

592

S₄

Sulfur tetramer

593

S₄

Sulfur tetramer

594

S₄

Sulfur tetramer

595

TeO₃

Tellurium trioxide

596

HNO₃

Nitric acid

¹A^'

C_s

597

C₃H₂O

Propadienal

598

C₃H₂O

Propadienal

599

C₂H₂O₂

Ethanedial

¹A_g

C_2h

600

C₂H₃NO

Nitrosoethylene

601

CH₃NCO

methylisocyante

602

HOCH₂CN

cyanomethanol

603

CH₃NO₂

Methane, nitro-

¹A^'

C_s

604

H₃AlO₃

Aluminum hydroxide

605

CH₂CHCHO

Acrolein

¹A^'

C_s

606

CH₂CHCHO

Acrolein

607

CH₂C(OH)NH₂

1-amino vinyl alchohol

608

CH₃C(OH)=NH

Ethaninidic acid

609

CH₃CSNH₂

Ethanethioamide

610

C₃H₅OH

Cyclopropanol

¹A

C₁

611

C₃H₆O

Acetone enol

¹A^'

C_s

612

CH₃CH₂CHO

Propanal

¹A^'

C_s

613

CH₃COCH₃

Acetone

¹A₁

C_2v

614

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

615

C₃H₇OH

1-Propanol

616

Li₂F₂

Lithium fluoride dimer

617

FNO₂

Nitryl fluoride

¹A₁

C_2v

618

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

619

CF₂O

Carbonic difluoride

¹A₁

C_2v

620

CF₂O⁺

Carbonic difluoride cation

621

BF₃⁺

boron trifluoride cation

622

BClF₂

Chlorodifluoroborane

623

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

624

BCl₃⁺

Boron Trichloride cation

625

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

626

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

627

CF₂Cl

difluorochloromethyl radical

628

CFCl₂

dichlorofluoromethyl radical

629

CBr₃

tribromomethyl radical

630

SSCl₂

Thiothionyl chloride

631

NF₃

Nitrogen trifluoride

¹A₁

C_3v

632

NCl₃

nitrogen trichloride

¹A₁

C_3v

633

SbF₃

Antimony Trifluoride

634

SbCl₃

Antimony Trichloride

635

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

636

NI₃

Nitrogen triiodide

637

PI₃

Phosphorus triiodide

638

IF₃

iodone trifluoride

639

HClO₃

Chloric Acid

¹A^'

C_s

640

HClO₃

Chloric Acid

¹A

C₁

641

CHF₃

Methane, trifluoro-

¹A₁

C_3v

642

SiHF₃

trifluorosilane

643

CHCl₃

Chloroform

¹A₁

C_3v

644

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

645

CHFClBr

fluorochlorobromomethane

¹A

C₁

646

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

647

CHF₂I

difluoroiodomethane

648

CHBr₂F

dibromofluoromethane

649

CHFClI

fluorochloroiodomethane

650

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

651

AsF₃H⁺

Arsenic trifluoride, protonated

652

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

653

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

654

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

655

CHBrCHBr

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

656

CHBrCHBr

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

657

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

658

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

659

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

660

CH₂BrCH₂Cl

1-bromo-2-chloroethane

661

CH₂BrCH₂Cl

1-bromo-2-chloroethane

662

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

663

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

664

CH₂CHCH₂F

Allyl Fluoride

665

CH₂CHCH₂F

Allyl Fluoride

666

CH₃CHCHF

trans-1-Fluoro-1-propene

667

CH₂FCH₂OH

2-fluoroethanol

668

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

669

CH₂FCH₂CH₃

1-Fluoropropane

670

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

671

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

672

B₅H₉

pentaborane9

673

C₅H₄

pentatetraene

674

C₅H₆

Propellane

¹A₁

D_3h

675

C₅H₈

Bicyclo[1.1.1]pentane

676

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

677

C₄H₅N

Pyrrole

¹A₁

C_2v

678

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

679

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

680

B₂O₃

diboron trioxide

681

B₂O₃

diboron trioxide

682

CHOOCHO

diformyl ether

683

C₃H₃NO

Isoxazole

¹A^'

C_s

684

C₃H₃NS

Thiazole

685

C₄H₄O

Furan

¹A₁

C₂

686

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

687

C₄H₄Se

selenophene

688

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

689

CH₂CHSCHCH₂

Divinyl sulfide

690

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

691

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

692

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

693

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

694

C₄H₁₀O

Methyl propyl ether

¹A

C₁

695

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

696

C₄H₉SH

1-Butanethiol

697

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

698

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

699

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

700

GeF₄

Germanium tetrafluoride

¹A₁

T_d

701

CCl₄

Carbon tetrachloride

¹A₁

T_d

702

CBrCl₂F

bromodichlorofluoromethane

703

CBr₂ClF

dibromochlorofluoromethane

704

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

705

CCl₃I

trichloroiodomethane

706

CFClBrI

fluorochlorobromoiodomethane

707

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

708

CF₂I₂

difluorodiiodomethane

709

CBr₄

Carbon tetrabromide

¹A₁

T_d

710

CCl₂I₂

dichlorodiiodomethane

711

SiBr₄

Silicon tetrabromide

¹A₁

T_d

712

GeBr₄

Germanium tetrabromide

713

CI₄

tetraiodomethane

714

SiI₄

silicon tetraiodide

715

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

716

SeF₄

Selenium tetrafluoride

717

SCl₄

Sulfur tetrachloride

718

CH₂ClCCCl

1,3-dichloropropyne

719

CHCl₂CCH

3,3-dichloropropyne

720

CHCl₂CHO

dichloroacetaldehyde

721

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

722

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

723

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

724

CH₂FCH₂CH₂F

1,3-difluoropropane

725

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

726

XeF₄

Xenon tetrafluoride

727

C₂H₂N₂O

Furazan

728

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

729

C₆H₆

Prismane

730

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

731

C₆H₆

Benzene

¹A_1g

D_6h

732

C₆H₆

Benzvalene

¹A₁

C_2v

733

C₆H₆

Dewar Benzene

734

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

735

N₃P₃

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

736

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

737

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

738

C₃H₂O₃

vinylene carbonate

739

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

740

C₅H₆O

2H-Pyran

741

C₅H₆O

Pentadienal

742

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

743

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

744

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

745

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

746

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

747

C₄F₂

difluorobutadiyne

748

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

749

C₂ClF₃

Ethene, chlorotrifluoro-

750

C₂Br₄

tetrabromoethene

751

SiF₅^-

silicon pentafluoride anion

752

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

753

IF₅

pentafluoroiodine

754

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

755

CHCl₂CHCl₂

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

756

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

757

C₄H₈O₂

Butanoic acid

¹A

C₁

758

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

759

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

760

CH(CN)₃

tricyanomethane

761

HN=C=C(CN)₂

Dicyanoketenimine

762

C₅H₄O₂

furfural

¹A^'

OCCO cis

763

C₅H₄O₂

furfural

¹A^'

OCCO trans

764

C₇H₁₀

Norbornene

765

C₆H₁₂O

Oxepane

766

F₂CCCF₂

tetrafluoroallene

767

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

768

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

769

C₈H₈

cubane

¹A_1G

O_h

770

S₄N₄

Tetrasulfur tetranitride

771

C₆H₅CHO

benzaldehyde

¹A^'

C_s

772

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

773

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

774

C₆H₄Cl₂

1,4-dichlorobenzene

775

C₆H₅NO

nitrosobenzene

¹A^'

C_s

776

C₃F₆

hexafluoropropene

777

C₈H₁₈O

1-Octanol

778

C₁₀H₁₀

bullvalene

779

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

780

S₂F₁₀

disulphur decafluoride

781

C₁₃H₁₀

Fluorene

782

C₁₄H₁₄

Bibenzyl

¹A

C₂

783

C₆H₅COC₆H₅

benzophenone

¹A

C₂

784

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	H₂	Hydrogen diatomic	h2
7	HD	Deuterium hydride	hd
8	H₃⁺	hydrogen trimer cation	h3+
9	He	Helium atom	he
10	He^-	Helium atom anion	he-
11	HeH	Helium hydride	heh
12	Li	Lithium atom	li
13	Li⁺	Lithium atom cation	li+
14	Na	Sodium atom	na
15	Na^-	Sodium atom anion	na-
16	Na⁺	Sodium atom cation	na+
17	K^-	Potassium atom anion	k-
18	K⁺	Potassium atom cation	k+
19	Cu	Copper atom	cu
20	Cu^-	Copper atom anion	cu-
21	Cu⁺	Copper atom cation	cu+
22	LiH	Lithium Hydride	lih
23	LiH^-	lithium hydride anion	lih-
24	NaH	sodium hydride	nah
25	NaH^-	sodium hydride anion	nah-
26	NaH⁺	sodium hydride cation	nah+
27	KH⁺	Potassium hydrogen cation	kh+
28	CuH	Copper monohydride	cuh
29	Be	Beryllium atom	be
30	Be^-	Beryllium atom anion	be-
31	Be⁺	Beryllium atom cation	be+
32	Mg	Magnesium atom	mg
33	Mg^-	Magnesium atom anion	mg-
34	Mg⁺	Magnesium atom cation	mg+
35	Ca	Calcium atom	ca
36	Ca^-	Calcium atom anion	ca-
37	Ca⁺	Calcium atom cation	ca+
38	Zn	Zinc atom	zn
39	Zn^-	Zinc atom anion	zn-
40	Zn⁺	Zinc atom cation	zn+
41	BeH	beryllium monohydride	beh
42	BeH^-	berylium monohydride anion	beh-
43	BeH⁺	beryllium monohydride cation	beh+
44	MgH^-	magnesium monohydride anion	mgh-
45	MgH⁺	magnesium monohydride cation	mgh+
46	CaH	Calcium monohydride	cah
47	CaH⁺	Calcium monohydride cation	cah+
48	TiH	Titanium monohydride	tih
49	ZnH	Zinc monohydride	znh
50	BeH₂	beryllium dihydride	beh2
51	CaH₂	Calcium Hydride	cah2
52	ZnH₂	Zinc hydride	znh2
53	B	Boron atom	b
54	B^-	Boron atom anion	b-
55	B⁺	Boron atom cation	b+
56	Al	Aluminum atom	al
57	Sc	Scandium atom	sc
58	Sc⁺	Scandium cation	sc+
59	BH	Boron monohydride	bh
60	BH^-	boron monohydride anion	bh-
61	BH⁺	boron monohydride cation	bh+
62	AlH	aluminum monohydride	alh
63	AlH^-	aluminum monohydride anion	alh-
64	AlH⁺	aluminum monohydride cation	alh+
65	ScH	Scandium monohydride	sch
66	ScH⁺	Scandium monohydride cation	sch+
67	BH₂	boron dihydride	bh2
68	BH₂^-	boron dihydride anion	bh2-
69	BH₂⁺	Boron dihydride cation	bh2+
70	AlH₂	aluminum dihydride	alh2
71	AlH₂^-	aluminum dihydride anion	alh2-
72	AlH₂⁺	aluminum dihydride cation	alh2+
73	BH₃	boron trihydride	bh3
74	BH₃^-	boron trihydride anion	bh3-
75	AlH₃	aluminum trihydride	alh3
76	AlH₃⁺	aluminum trihydride cation	alh3+
77	ScH₃	Scandium trihydride	sch3
78	GaH₃	Gallium trihydride	gah3
79	BH₄	borohydride	bh4
80	AlH₄^-	Aluminum tetrahydride anion	alh4-
81	C^-	Carbon atom anion	c-
82	C⁺	Carbon atom cation	c+
83	Si	Silicon atom	si
84	Si⁺	Silicon atom cation	si+
85	Ti	Titanium atom	ti
86	Ti^-	Titanium atom anion	ti-
87	Ti⁺	Titanium atom cation	ti+
88	CH^-	methylidyne anion	ch-
89	CH⁺	Methylidyne cation	ch+
90	SiH^-	silicon monohydride anion	sih-
91	SiH⁺	silicon monohydride cation	sih+
92	GeH⁺	Germaniun monohyrdide cation	geh+
93	CH₂	Methylene	ch2
94	CH₂⁺	methylene cation	ch2+
95	SiH₂	silicon dihydride	sih2
96	SiH₂^-	silicon dihydride anion	sih2-
97	SiH₂⁺	silicon dihydride cation	sih2+
98	GeH₂^-	germylene anion	geh2-
99	CH₃^-	methyl anion	ch3-
100	CH₃⁺	methyl cation	ch3+
101	SiH₃^-	Silyl anion	sih3-
102	CD₄	methane-d4	cd4
103	CH₂D₂	methane-d2	ch2d2
104	CH₃D	methane-d	ch3d
105	CH₄^-	Methane anion	ch4-
106	CH₄⁺	Methane cation	ch4+
107	CHD₃	methane-d3	chd3
108	SiH₄⁺	Silane cation	sih4+
109	N^-	Nitrogen atom anion	n-
110	N⁺	Nitrogen atom cation	n+
111	P^-	Phosphorus atom anion	p-
112	P⁺	Phosphorus atom cation	p+
113	V	Vanadium atom	v
114	NH	Imidogen	nh
115	NH^-	Imidogen anion	nh-
116	NH⁺	imidogen cation	nh+
117	PH^-	phosphorus monohydride anion	ph-
118	PH⁺	phosphorus monohydride cation	ph+
119	AsH⁺	Arsenic monohydride cation	ash+
120	ND₂	Amidogen-d2	nd2
121	NH₂^-	amino anion	nh2-
122	PH₂	Phosphino radical	ph2
123	PH₂^-	Phosphino anion	ph2-
124	PH₂⁺	Phosphino cation	ph2+
125	AsH₂	Arsenic dihydride	ash2
126	AsH₂⁺	Arsenic dihydride cation	ash2+
127	ND₃	Ammonia-d3	nd3
128	NH₃^-	Ammonia anion	nh3-
129	NH₃⁺	ammonia cation	nh3+
130	O^-	Oxygen atom anion	o-
131	O⁺	Oxygen atom cation	o+
132	S	Sulfur atom	s
133	S^-	Sulfur atom anion	s-
134	S⁺	Sulfur atom cation	s+
135	Cr	Chromium atom	cr
136	DO	Hydroxyl-d	od
137	DS	Mercapto-d	ds
138	HS	Mercapto radical	hs
139	D₂O	Deuterium oxide	d2o
140	D₂S	Hydrogen sulfide-d2	d2s
141	H₂S^-	Hydrogen sulfide anion	h2s-
142	Mn	Manganese atom	mn
143	I	Iodine atom	iodine
144	DF	Hydrofluoric acid-d	df
145	DCl	Hydrochloric acid-d	dcl
146	HI	Hydrogen iodide	hi
147	HI⁺	Hydrogen iodide cation	hi+
148	H₂F⁺	dihydrogen fluoride cation	h2f+
149	H₂I⁺	Iodonium	h2i+
150	Ne	Neon atom	ne
151	Ne^-	Neon atom anion	ne-
152	Ne⁺	Neon atom cation	ne+
153	Ar	Argon atom	ar
154	Ar^-	Argon atom anion	ar-
155	Ar⁺	Argon atom cation	ar+
156	Fe	Iron atom	fe
157	NeH	neon hydrogen	neh
158	NeH⁺	neon hydrogen cation	neh+
159	H₂Ar	H2 Ar dimer	h2ar
160	Co	Cobalt atom	cobalt
161	Ni	Nickel atom	ni
162	Li₂	Lithium diatomic	li2
163	Li₂^-	lithium diatomic anion	li2-
164	Li₂⁺	lithium diatomic cation	li2+
165	NaLi^-	lithium sodium anion	lina-
166	NaLi⁺	lithium sodium cation	lina+
167	LiK	Lithium Potassium	lik
168	NaK	Sodium Potassium	nak
169	NaK⁺	Sodium Potassium diatomic cation	nak+
170	K₂	Potassium diatomic	k2
171	Cu₂	Copper diatomic	cu2
172	LiBe	Lithium Beryllium	libe
173	LiMg	Lithium magnesium	limg
174	NaBe	Sodium Beryllium	nabe
175	NaMg	Sodium Magnesium	namg
176	Be₂	Beryllium diatomic	be2
177	Be₂^-	Beryllium diatomic anion	be2-
178	Be₂⁺	Beryllium diatomic cation	be2+
179	BeMg	Beryllium Magnesium	bemg
180	Mg₂	Magnesium diatomic	mg2
181	Mg₂^-	magnesium diatomic anion	mg2-
182	Mg₂⁺	magnesium diatomic cation	mg2+
183	Ca₂	Calcium diatomic	ca2
184	LiB	Lithium boride	lib
185	BeB	Beryllium monoboride	beb
186	B₂	Boron diatomic	b2
187	B₂^-	Boron diatomic anion	b2-
188	B₂⁺	Boron diatomic cation	b2+
189	BAl	Boron Aluminum	bal
190	Al₂	Aluminum diatomic	al2
191	Al₂^-	aluminum diatomic anion	al2-
192	Al₂⁺	aluminum diatomic cation	al2+
193	BGa	Boron Gallium	bga
194	AlGa	Aluminum Gallium	alga
195	Ga₂	Gallium diatomic	ga2
196	LiBH₄	Lithium borohydride	libh4
197	Al₂H₆	dialane	al2h6
198	Ga₂H₆	digallane	ga2h6
199	LiC	Lithium Carbide	lic
200	BeC	Beryllium Carbide	bec
201	BC	boron monocarbide	bc
202	BC^-	boron monocarbide anion	bc-
203	BC⁺	boron monocarbide cation	bc+
204	AlC	Aluminum carbide	alc
205	C₂	Carbon diatomic	c2
206	C₂^-	carbon diatomic anion	c2-
207	C₂⁺	carbon diatomic cation	c2+
208	SiC	silicon monocarbide	sic
209	SiC^-	silicon monocarbide anion	sic-
210	SiC⁺	silicon monocarbide cation	sic+
211	Si₂	Silicon diatomic	si2
212	Si₂^-	silcon diatomic anion	si2-
213	Si₂⁺	silcon diatomic cation	si2+
214	Ge₂	Germanium diatomic	ge2
215	C₂H⁺	Ethynyl cation	c2h+
216	ZnCH₂	Zinc methylene	znch2
217	CCH₂	vinylidene	vinylidene
218	CuCH₃	monomethyl copper	cuch3
219	ZnCH₃	Zinc monomethyl	znch3
220	CH₂BH	methyleneborane	ch2bh
221	C₂H₃^-	vinyl anion	c2h3-
222	C₂H₄^-	Ethylene anion	c2h4-
223	CH₃CH	methylmethylene	ch3ch
224	CH₂SiH₂	silaethylene	ch2sih2
225	CH₃BH₂	methylborane	ch3bh2
226	C₂H₅^-	Ethyl anion	c2h5-
227	C₂H₅⁺	Ethyl cation	c2h5+
228	C₂H₆⁺	ethane cation	c2h6+
229	CH₃SiH₃	methyl silane	ch3sih3
230	GeH₃CH₃	methyl germane	geh3ch3
231	C₂H₇⁺	Ethane, protonated	c2h7+
232	LiN⁺	Lithium Nitride cation	lin+
233	BeN	Beryllium mononitride	ben
234	BeN^-	Beryllium mononitride anion	ben-
235	BeN⁺	Beryllium mononitride cation	ben+
236	BN^-	boron nitride anion	bn-
237	AlN^-	aluminum mononitride anion	aln-
238	AlN⁺	aluminum mononitride cation	aln+
239	BP	Boron monophosphide	bp
240	AlP	Aluminum monophosphide	alp
241	GaN	Gallium mononitride	gan
242	GaP	Gallium monophosphide	gap
243	BN	boron nitride	bn
244	BN⁺	boron nitride cation	bn+
245	AlN	Aluminum nitride	aln
246	CN^-	cyanide anion	cn-
247	CN⁺	Cyano cation	cn+
248	CP	Carbon monophosphide	cp
249	CP^-	carbon monophosphide anion	cp-
250	CP⁺	carbon monophosphide cation	cp+
251	SiN	Silicon nitride	sin
252	SiN^-	silicon mononitride anion	sin-
253	SiN⁺	silicon mononitride cation	sin+
254	SiP^-	Silicon monophosphide anion	sip-
255	SiP⁺	Silicon monophosphide cation	sip+
256	TiN	Titanium mononitride	tin
257	N₂⁺	diatomic nitrogen cation	n2+
258	PN^-	phosphorus nitride anion	pn-
259	PN⁺	phosphorus nitride cation	pn+
260	P₂	Phosphorus diatomic	p2
261	P₂^-	phosphorus diatomic anion	p2-
262	P₂⁺	phosphorus diatomic cation	p2+
263	AsN	Arsenic mononitride	asn
264	AsP	Arsenic monophosphide	asp
265	SbN	Antimony nitride	sbn
266	As₂	Arsenic diatomic	as2
267	HNB	hydrogen nitrogen boron	hnb
268	HNC	hydrogen isocyanide	hnc
269	HCN^-	Hydrogen cyanide anion	hcn-
270	HCP	Phosphaethyne	hcp
271	NNH	Dinitrogen monohydride	nnh
272	HPO	Hydrogen phosphorus oxide	hpo
273	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
274	CNH₂	Aminomethylidyne radical	cnh2
275	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
276	H₂CN	Dihydrogen cyanide radical	h2cn
277	H₂CN⁺	hydrocyanonium cation	h2cn+
278	HCNH	methyleneazane	hcnh
279	HCNH⁺	N-protonated HCN	hcnh+
280	N₂H₂	(E)-diazene	n2h2
281	N₂H₂	(Z)-Diazene	n2h2z
282	CH₂PH	Phosphaethene	ch3p
283	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
284	N₂H₄⁺	hydrazine cation	n2h4+
285	P₂H₄	Diphosphine	p2h4
286	CH₃NH₂⁺	methyl amine cation	ch3nh2+
287	CH₃PH₂	Methyl phosphine	ch3ph2
288	CH₃NH₃⁺	protonated methylamine	ch3nh3+
289	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
290	NH₃NH₃	Ammonia Dimer	nh3nh3
291	LiO	lithium oxide	lio
292	LiO^-	lithium oxide anion	lio-
293	LiO⁺	lithium oxide cation	lio+
294	LiS	Lithium monosulfide	lis
295	LiS⁺	Lithium sulfide cation	lis+
296	NaO	sodium monoxide	nao
297	NaO^-	sodium oxide anion	nao-
298	NaO⁺	sodium oxide cation	nao+
299	KO	Potassium monoxide	ko
300	KO⁺	Potassium monoxide cation	ko+
301	NaS	Sodium sulfide	nas
302	CuO	Copper Monoxide	cuo
303	BeO	beryllium oxide	beo
304	BeO^-	Beryllium monoxide anion	beo-
305	BeO⁺	Beryllium monoxide cation	beo+
306	BeS	beryllium sulfide	bes
307	MgO	magnesium oxide	mgo
308	MgO^-	magnesium oxide anion	mgo-
309	MgO⁺	magnesium oxide cation	mgo+
310	MgS	magnesium sulfide	mgs
311	MgS^-	magnesium sulfide anion	mgs-
312	MgS⁺	magnesium sulfide cation	mgs+
313	ZnO	zinc monoxide	zno
314	ZnS	Zinc sulfide	zns
315	BeS^-	Beryllium monosulfide anion	bes-
316	BeS⁺	Beryllium monosulfide cation	bes+
317	BO^-	boron monoxide anion	bo-
318	AlO	Aluminum monoxide	alo
319	AlO^-	Aluminum monoxide anion	alo-
320	AlO⁺	aluminum monoxide cation	alo+
321	BS	boron sulfide	bs
322	BS^-	boron monosulfide anion	bs-
323	BS⁺	boron monosulfide cation	bs+
324	AlS	Aluminum sulfide	als
325	AlS^-	aluminum monosulfide anion	als-
326	AlS⁺	aluminum monosulfide cation	als+
327	ScO	Scandium monoxide	sco
328	BO⁺	boron monoxide cation	bo+
329	CS	carbon monosulfide	cs
330	CS^-	carbon monosulfide anion	cs-
331	CS⁺	carbon monosulfide cation	cs+
332	SiO^-	silicon monoxide anion	sio-
333	SiO⁺	silicon monoxide cation	sio+
334	SiS^-	silicon monosulfide anion	sis-
335	SiS⁺	silicon monosulfide cation	sis+
336	TiO	Titanium monoxide	tio
337	CSe^-	Carbon monoselenide anion	cse-
338	CSe⁺	Carbon monoselenide cation	cse+
339	GeO⁺	Germanium monoxide cation	geo+
340	GeS	Germanium monosulfide	ges
341	NS	Mononitrogen monosulfide	ns
342	NS^-	nitrogen sulfide anion	ns-
343	NS⁺	nitrogen sulfide cation	ns+
344	PO^-	phosphorus monoxide anion	po-
345	PO⁺	phosphorus monoxide cation	po+
346	PS^-	phosphorus monosulfide anion	ps-
347	PS⁺	phosphorus monosulfide cation	ps+
348	VO	Vanadium monoxide	vo
349	AsO	Arsenic monoxide	aso
350	O₂⁺	diatomic oxygen cation	o2+
351	SO^-	sulfur monoxide anion	so-
352	S₂^-	sulfur diatomic anion	s2-
353	S₂⁺	sulfur diatomic cation	s2+
354	SeO^-	selenium monoxide anion	seo-
355	SeO⁺	selenium monoxide cation	seo+
356	SeS	Selenium monosulfide	ses
357	SeS^-	selenium monosulfide anion	ses-
358	SeS⁺	selenium monosulfide cation	ses+
359	Se₂^-	selenium diatomic anion	se2-
360	Se₂⁺	selenium diatomic cation	se2+
361	NaOH	sodium hydroxide	naoh
362	MgOH	magnesium hydroxide	mgoh
363	CaOH	Calcium monohydroxide	caoh
364	COH⁺	Carbon Monoxide, protonated	coh+
365	HCS	Thioformyl radical	hcs
366	HCS^-	Thioformyl anion	hcs-
367	HCS⁺	Thioformyl cation	hcs+
368	HNO^-	Nitrosyl hydride anion	hno-
369	NOH	Hydroxyimidogen	noh
370	NOH⁺	O-protonated nitric oxide	noh+
371	HNS	Sulfur imide	hns
372	HNS^-	Sulfur imide anion	hns-
373	HO₂	Hydroperoxy radical	ho2
374	HO₂^-	Hydroperoxy anion	ho2-
375	HS₂	Thiosulfeno radical	hs2
376	HOCH	hydroxycarbene	hoch
377	H₂NO	nitroxide	h2no
378	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
379	CH₂OH	Hydroxymethyl radical	ch2oh
380	CH₃O	Methoxy radical	ch3o
381	CH₃O⁺	Methoxy cation	ch3o+
382	CH₃S	thiomethoxy	ch3s
383	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
384	NH₃O	Ammonia Oxide	nh3o
385	H₂POH	Phosphinous acid	h2poh
386	H₃PO	Phosphine oxide	h3po
387	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
388	CH₃OH^-	Methyl alcohol anion	ch3oh-
389	CH₃SH⁺	Methanethiol cation	ch3sh+
390	CH₃SeH	Methane selenol	ch3seh
391	H₂OH₂O	water dimer	h2oh2o
392	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
393	H₂ONH₃	Water Ammonia Dimer	h2onh3
394	LiCl^-	lithium chloride anion	licl-
395	LiCl⁺	lithium chloride cation	licl+
396	NaF	sodium fluoride	naf
397	NaF^-	sodium fluoride anion	naf-
398	KF	Potassium Fluoride	kf
399	NaCl	Sodium Chloride	nacl
400	NaCl^-	sodium chloride anion	nacl-
401	NaCl⁺	sodium chloride cation	nacl+
402	KCl	Potassium Chloride	kcl
403	CuF	Copper monofluoride	cuf
404	LiBr^-	lithium bromide anion	libr-
405	LiBr⁺	lithium bromide cation	libr+
406	CuCl	Copper monochloride	cucl
407	NaBr	Sodium Bromide	nabr
408	NaBr^-	sodium bromide anion	nabr-
409	NaBr⁺	sodium bromide cation	nabr+
410	KBr	Potassium Bromide	kbr
411	KI	Potassium Iodide	ki
412	LiF^-	lithium fluoride anion	lif-
413	BeF	Beryllium monofluoride	bef
414	BeF^-	Beryllium monofluoride anion	bef-
415	BeF⁺	Beryllium monofluoride cation	bef+
416	BeCl	beryllium monochloride	becl
417	MgF	Magnesium monofluoride	mgf
418	MgF^-	magnesium fluoride anion	mgf-
419	MgF⁺	magnesium fluoride cation	mgf+
420	CaF	Calcium monofluoride	caf
421	MgCl	magnesium monochloride	mgcl
422	MgCl^-	magnesium monochloride anion	mgcl-
423	MgCl⁺	magnesium monochloride cation	mgcl+
424	CaCl	calcium monochloride	cacl
425	TiCl	Titanium Monochloride	ticl
426	ZnF	Zinc monofluoride	znf
427	ZnF^-	Zinc monofluoride anion	znf-
428	ZnF⁺	Zinc monofluoride cation	znf+
429	ZnCl	Zinc monochloride	zncl
430	BeCl^-	beryllium monochloride anion	becl-
431	BeCl⁺	beryllium monochloride cation	becl+
432	BF^-	Boron monofluoride anion	bf-
433	BF⁺	Boron monofluoride cation	bf+
434	AlF^-	Aluminum monofluoride anion	alf-
435	AlF⁺	Aluminum monofluoride cation	alf+
436	BCl	boron monochloride	bcl
437	BCl^-	boron monochloride anion	bcl-
438	BCl⁺	boron monochloride cation	bcl+
439	AlCl	Aluminum monochloride	alcl
440	AlCl^-	aluminum monochloride anion	alcl-
441	AlCl⁺	aluminum monochloride cation	alcl+
442	ScF	Scandium monofluoride	scf
443	BBr	Boron monobromide	bbr
444	GaF⁺	Gallium monofluoride cation	gaf+
445	GaCl⁺	Gallium monochloride cation	gacl+
446	CF^-	carbon monofluoride anion	cf-
447	CF⁺	carbon monofluoride cation	cf+
448	CCl	carbon monochloride	ccl
449	CCl^-	carbon monochloride anion	ccl-
450	CCl⁺	carbon monochloride cation	ccl+
451	SiF	silicon monofluoride	sif
452	SiF^-	silicon monofluoride anion	sif-
453	SiF⁺	silicon monofluoride cation	sif+
454	SiCl^-	silicon monochloride anion	sicl-
455	SiCl⁺	silicon monochloride cation	sicl+
456	NF	nitrogen fluoride	nf
457	NF^-	nitrogen monofluorine anion	nf-
458	NF⁺	nitrogen monofluoirde cation	nf+
459	NCl^-	nitrogen monochloride anion	ncl-
460	NCl⁺	nitrogen monochloride cation	ncl+
461	PF	phosphorus monofluoride	pf
462	PF^-	phosphorus monofluoride anion	pf-
463	PF⁺	phosphorus monofluoride cation	pf+
464	PCl	phosphorus chloride	pcl
465	PCl^-	phosphorus monochloride anion	pcl-
466	PCl⁺	phosphorus monochloride cation	pcl+
467	AsF	Arsenic monofluoride	asf
468	NBr	nitrogen monobromide	nbr
469	SbF	Antimony monofluoride	sbf
470	SbCl	Antimony monochloride	sbcl
471	FO	Oxygen monofluoride	fo
472	FO^-	flourine oxide anion	fo-
473	FO⁺	fluorine monoxide cation	fo+
474	ClO^-	chlorine monoxide anion	clo-
475	SF^-	sulfur monofluoride anion	sf-
476	SCl	sulfur monochloride	scl
477	SCl^-	sulfur monochloride anion	scl-
478	BrO^-	Bromine monoxide anion	bro-
479	SeF	Selenium monofluoride	sef
480	ClF^-	clorine monofluoride anion	clf-
481	Cl₂	Chlorine diatomic	cl2
482	Cl₂^-	chlorine diatomic anion	cl2-
483	BrF^-	bromine fluoride anion	brf-
484	BrF⁺	bromine fluoride cation	brf+
485	BrCl^-	bromine chloride anion	brcl-
486	BrCl⁺	bromine chloride cation	brcl+
487	IF	Iodine monofluoride	if
488	ICl	Iodine monochloride	icl
489	IBr	Iodine monobromide	ibr
490	I₂	Iodine diatomic	i2
491	I₂⁺	Iodine diatomic cation	i2+
492	HCCl	Chloromethylene	hccl
493	CHBr	bromomethylene	chbr
494	DOCl	Hypochlorous acid-d	docl
495	HOBr	Hypobromous acid	hobr
496	HOBr⁺	Hypobromous acid cation	hobr+
497	FHF	Hydrogen difluoride	fhf
498	FHF^-	Hydrogen difluoride anion	fhf-
499	NH₂F	monofluoroamine	nh2f
500	H₂F₂	Hydrogen fluoride dimer	h2f2

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

H₂

Hydrogen diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

Helium atom

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

Aluminum atom

Scandium atom

Sc⁺

Scandium cation

sc+

Boron monohydride

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

ScH⁺

Scandium monohydride cation

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

alh3

AlH₃⁺

aluminum trihydride cation

alh3+

ScH₃

Scandium trihydride

sch3

GaH₃

Gallium trihydride

gah3

BH₄

borohydride

bh4

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+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH⁺

silicon monohydride cation

sih+

GeH⁺

Germaniun monohyrdide cation

geh+

CH₂

Methylene

ch2

CH₂⁺

methylene cation

ch2+

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

CH₃^-

methyl anion

ch3-

100

CH₃⁺

methyl cation

ch3+

101

SiH₃^-

Silyl anion

sih3-

102

CD₄

methane-d4

cd4

103

CH₂D₂

methane-d2

ch2d2

104

CH₃D

methane-d

ch3d

105

CH₄^-

Methane anion

ch4-

106

CH₄⁺

Methane cation

ch4+

107

CHD₃

methane-d3

chd3

108

SiH₄⁺

Silane cation

sih4+

109

N^-

Nitrogen atom anion

110

N⁺

Nitrogen atom cation

111

P^-

Phosphorus atom anion

112

P⁺

Phosphorus atom cation

113

Vanadium atom

114

Imidogen

115

NH^-

Imidogen anion

nh-

116

NH⁺

imidogen cation

nh+

117

PH^-

phosphorus monohydride anion

ph-

118

PH⁺

phosphorus monohydride cation

ph+

119

AsH⁺

Arsenic monohydride cation

ash+

120

ND₂

Amidogen-d2

nd2

121

NH₂^-

amino anion

nh2-

122

PH₂

Phosphino radical

ph2

123

PH₂^-

Phosphino anion

ph2-

124

PH₂⁺

Phosphino cation

ph2+

125

AsH₂

Arsenic dihydride

ash2

126

AsH₂⁺

Arsenic dihydride cation

ash2+

127

ND₃

Ammonia-d3

nd3

128

NH₃^-

Ammonia anion

nh3-

129

NH₃⁺

ammonia cation

nh3+

130

O^-

Oxygen atom anion

131

O⁺

Oxygen atom cation

132

Sulfur atom

133

S^-

Sulfur atom anion

134

S⁺

Sulfur atom cation

135

Chromium atom

136

Hydroxyl-d

137

Mercapto-d

138

Mercapto radical

139

D₂O

Deuterium oxide

d2o

140

D₂S

Hydrogen sulfide-d2

d2s

141

H₂S^-

Hydrogen sulfide anion

h2s-

142

Manganese atom

143

Iodine atom

iodine

144

Hydrofluoric acid-d

145

DCl

Hydrochloric acid-d

dcl

146

Hydrogen iodide

147

HI⁺

Hydrogen iodide cation

hi+

148

H₂F⁺

dihydrogen fluoride cation

h2f+

149

H₂I⁺

Iodonium

h2i+

150

Neon atom

151

Ne^-

Neon atom anion

ne-

152

Ne⁺

Neon atom cation

ne+

153

Argon atom

154

Ar^-

Argon atom anion

ar-

155

Ar⁺

Argon atom cation

ar+

156

Iron atom

157

NeH

neon hydrogen

neh

158

NeH⁺

neon hydrogen cation

neh+

159

H₂Ar

H2 Ar dimer

h2ar

160

Cobalt atom

cobalt

161

Nickel atom

162

Li₂

Lithium diatomic

li2

163

Li₂^-

lithium diatomic anion

li2-

164

Li₂⁺

lithium diatomic cation

li2+

165

NaLi^-

lithium sodium anion

lina-

166

NaLi⁺

lithium sodium cation

lina+

167

LiK

Lithium Potassium

lik

168

NaK

Sodium Potassium

nak

169

NaK⁺

Sodium Potassium diatomic cation

nak+

170

K₂

Potassium diatomic

171

Cu₂

Copper diatomic

cu2

172

LiBe

Lithium Beryllium

libe

173

LiMg

Lithium magnesium

limg

174

NaBe

Sodium Beryllium

nabe

175

NaMg

Sodium Magnesium

namg

176

Be₂

Beryllium diatomic

be2

177

Be₂^-

Beryllium diatomic anion

be2-

178

Be₂⁺

Beryllium diatomic cation

be2+

179

BeMg

Beryllium Magnesium

bemg

180

Mg₂

Magnesium diatomic

mg2

181

Mg₂^-

magnesium diatomic anion

mg2-

182

Mg₂⁺

magnesium diatomic cation

mg2+

183

Ca₂

Calcium diatomic

ca2

184

LiB

Lithium boride

lib

185

BeB

Beryllium monoboride

beb

186

B₂

Boron diatomic

187

B₂^-

Boron diatomic anion

b2-

188

B₂⁺

Boron diatomic cation

b2+

189

BAl

Boron Aluminum

bal

190

Al₂

Aluminum diatomic

al2

191

Al₂^-

aluminum diatomic anion

al2-

192

Al₂⁺

aluminum diatomic cation

al2+

193

BGa

Boron Gallium

bga

194

AlGa

Aluminum Gallium

alga

195

Ga₂

Gallium diatomic

ga2

196

LiBH₄

Lithium borohydride

libh4

197

Al₂H₆

dialane

al2h6

198

Ga₂H₆

digallane

ga2h6

199

LiC

Lithium Carbide

lic

200

BeC

Beryllium Carbide

bec

201

boron monocarbide

202

BC^-

boron monocarbide anion

bc-

203

BC⁺

boron monocarbide cation

bc+

204

AlC

Aluminum carbide

alc

205

C₂

Carbon diatomic

206

C₂^-

carbon diatomic anion

c2-

207

C₂⁺

carbon diatomic cation

c2+

208

SiC

silicon monocarbide

sic

209

SiC^-

silicon monocarbide anion

sic-

210

SiC⁺

silicon monocarbide cation

sic+

211

Si₂

Silicon diatomic

si2

212

Si₂^-

silcon diatomic anion

si2-

213

Si₂⁺

silcon diatomic cation

si2+

214

Ge₂

Germanium diatomic

ge2

215

C₂H⁺

Ethynyl cation

c2h+

216

ZnCH₂

Zinc methylene

znch2

217

CCH₂

vinylidene

218

CuCH₃

monomethyl copper

cuch3

219

ZnCH₃

Zinc monomethyl

znch3

220

CH₂BH

methyleneborane

ch2bh

221

C₂H₃^-

vinyl anion

c2h3-

222

C₂H₄^-

Ethylene anion

c2h4-

223

CH₃CH

methylmethylene

ch3ch

224

CH₂SiH₂

silaethylene

ch2sih2

225

CH₃BH₂

methylborane

ch3bh2

226

C₂H₅^-

Ethyl anion

c2h5-

227

C₂H₅⁺

Ethyl cation

c2h5+

228

C₂H₆⁺

ethane cation

c2h6+

229

CH₃SiH₃

methyl silane

ch3sih3

230

GeH₃CH₃

methyl germane

geh3ch3

231

C₂H₇⁺

Ethane, protonated

c2h7+

232

LiN⁺

Lithium Nitride cation

lin+

233

BeN

Beryllium mononitride

ben

234

BeN^-

Beryllium mononitride anion

ben-

235

BeN⁺

Beryllium mononitride cation

ben+

236

BN^-

boron nitride anion

bn-

237

AlN^-

aluminum mononitride anion

aln-

238

AlN⁺

aluminum mononitride cation

aln+

239

Boron monophosphide

240

AlP

Aluminum monophosphide

alp

241

GaN

Gallium mononitride

gan

242

GaP

Gallium monophosphide

gap

243

boron nitride

244

BN⁺

boron nitride cation

bn+

245

AlN

Aluminum nitride

aln

246

CN^-

cyanide anion

cn-

247

CN⁺

Cyano cation

cn+

248

Carbon monophosphide

249

CP^-

carbon monophosphide anion

cp-

250

CP⁺

carbon monophosphide cation

cp+

251

SiN

Silicon nitride

sin

252

SiN^-

silicon mononitride anion

sin-

253

SiN⁺

silicon mononitride cation

sin+

254

SiP^-

Silicon monophosphide anion

sip-

255

SiP⁺

Silicon monophosphide cation

sip+

256

TiN

Titanium mononitride

tin

257

N₂⁺

diatomic nitrogen cation

n2+

258

PN^-

phosphorus nitride anion

pn-

259

PN⁺

phosphorus nitride cation

pn+

260

P₂

Phosphorus diatomic

261

P₂^-

phosphorus diatomic anion

p2-

262

P₂⁺

phosphorus diatomic cation

p2+

263

AsN

Arsenic mononitride

asn

264

AsP

Arsenic monophosphide

asp

265

SbN

Antimony nitride

sbn

266

As₂

Arsenic diatomic

as2

267

HNB

hydrogen nitrogen boron

hnb

268

HNC

hydrogen isocyanide

hnc

269

HCN^-

Hydrogen cyanide anion

hcn-

270

HCP

Phosphaethyne

hcp

271

NNH

Dinitrogen monohydride

nnh

272

HPO

Hydrogen phosphorus oxide

hpo

273

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

274

CNH₂

Aminomethylidyne radical

cnh2

275

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

276

H₂CN

Dihydrogen cyanide radical

h2cn

277

H₂CN⁺

hydrocyanonium cation

h2cn+

278

HCNH

methyleneazane

hcnh

279

HCNH⁺

N-protonated HCN

hcnh+

280

N₂H₂

(E)-diazene

n2h2

281

N₂H₂

(Z)-Diazene

n2h2z

282

CH₂PH

Phosphaethene

ch3p

283

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

284

N₂H₄⁺

hydrazine cation

n2h4+

285

P₂H₄

Diphosphine

p2h4

286

CH₃NH₂⁺

methyl amine cation

ch3nh2+

287

CH₃PH₂

Methyl phosphine

ch3ph2

288

CH₃NH₃⁺

protonated methylamine

ch3nh3+

289

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

290

NH₃NH₃

Ammonia Dimer

nh3nh3

291

LiO

lithium oxide

lio

292

LiO^-

lithium oxide anion

lio-

293

LiO⁺

lithium oxide cation

lio+

294

LiS

Lithium monosulfide

lis

295

LiS⁺

Lithium sulfide cation

lis+

296

NaO

sodium monoxide

nao

297

NaO^-

sodium oxide anion

nao-

298

NaO⁺

sodium oxide cation

nao+

299

Potassium monoxide

300

KO⁺

Potassium monoxide cation

ko+

301

NaS

Sodium sulfide

nas

302

CuO

Copper Monoxide

cuo

303

BeO

beryllium oxide

beo

304

BeO^-

Beryllium monoxide anion

beo-

305

BeO⁺

Beryllium monoxide cation

beo+

306

BeS

beryllium sulfide

bes

307

MgO

magnesium oxide

mgo

308

MgO^-

magnesium oxide anion

mgo-

309

MgO⁺

magnesium oxide cation

mgo+

310

MgS

magnesium sulfide

mgs

311

MgS^-

magnesium sulfide anion

mgs-

312

MgS⁺

magnesium sulfide cation

mgs+

313

ZnO

zinc monoxide

zno

314

ZnS

Zinc sulfide

zns

315

BeS^-

Beryllium monosulfide anion

bes-

316

BeS⁺

Beryllium monosulfide cation

bes+

317

BO^-

boron monoxide anion

bo-

318

AlO

Aluminum monoxide

alo

319

AlO^-

Aluminum monoxide anion

alo-

320

AlO⁺

aluminum monoxide cation

alo+

321

boron sulfide

322

BS^-

boron monosulfide anion

bs-

323

BS⁺

boron monosulfide cation

bs+

324

AlS

Aluminum sulfide

als

325

AlS^-

aluminum monosulfide anion

als-

326

AlS⁺

aluminum monosulfide cation

als+

327

ScO

Scandium monoxide

sco

328

BO⁺

boron monoxide cation

bo+

329

carbon monosulfide

330

CS^-

carbon monosulfide anion

cs-

331

CS⁺

carbon monosulfide cation

cs+

332

SiO^-

silicon monoxide anion

sio-

333

SiO⁺

silicon monoxide cation

sio+

334

SiS^-

silicon monosulfide anion

sis-

335

SiS⁺

silicon monosulfide cation

sis+

336

TiO

Titanium monoxide

tio

337

CSe^-

Carbon monoselenide anion

cse-

338

CSe⁺

Carbon monoselenide cation

cse+

339

GeO⁺

Germanium monoxide cation

geo+

340

GeS

Germanium monosulfide

ges

341

Mononitrogen monosulfide

342

NS^-

nitrogen sulfide anion

ns-

343

NS⁺

nitrogen sulfide cation

ns+

344

PO^-

phosphorus monoxide anion

po-

345

PO⁺

phosphorus monoxide cation

po+

346

PS^-

phosphorus monosulfide anion

ps-

347

PS⁺

phosphorus monosulfide cation

ps+

348

Vanadium monoxide

349

AsO

Arsenic monoxide

aso

350

O₂⁺

diatomic oxygen cation

o2+

351

SO^-

sulfur monoxide anion

so-

352

S₂^-

sulfur diatomic anion

s2-

353

S₂⁺

sulfur diatomic cation

s2+

354

SeO^-

selenium monoxide anion

seo-

355

SeO⁺

selenium monoxide cation

seo+

356

SeS

Selenium monosulfide

ses

357

SeS^-

selenium monosulfide anion

ses-

358

SeS⁺

selenium monosulfide cation

ses+

359

Se₂^-

selenium diatomic anion

se2-

360

Se₂⁺

selenium diatomic cation

se2+

361

NaOH

sodium hydroxide

naoh

362

MgOH

magnesium hydroxide

mgoh

363

CaOH

Calcium monohydroxide

caoh

364

COH⁺

Carbon Monoxide, protonated

coh+

365

HCS

Thioformyl radical

hcs

366

HCS^-

Thioformyl anion

hcs-

367

HCS⁺

Thioformyl cation

hcs+

368

HNO^-

Nitrosyl hydride anion

hno-

369

NOH

Hydroxyimidogen

noh

370

NOH⁺

O-protonated nitric oxide

noh+

371

HNS

Sulfur imide

hns

372

HNS^-

Sulfur imide anion

hns-

373

HO₂

Hydroperoxy radical

ho2

374

HO₂^-

Hydroperoxy anion

ho2-

375

HS₂

Thiosulfeno radical

hs2

376

HOCH

hydroxycarbene

hoch

377

H₂NO

nitroxide

h2no

378

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

379

CH₂OH

Hydroxymethyl radical

ch2oh

380

CH₃O

Methoxy radical

ch3o

381

CH₃O⁺

Methoxy cation

ch3o+

382

CH₃S

thiomethoxy

ch3s

383

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

384

NH₃O

Ammonia Oxide

nh3o

385

H₂POH

Phosphinous acid

h2poh

386

H₃PO

Phosphine oxide

h3po

387

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

388

CH₃OH^-

Methyl alcohol anion

ch3oh-

389

CH₃SH⁺

Methanethiol cation

ch3sh+

390

CH₃SeH

Methane selenol

ch3seh

391

H₂OH₂O

water dimer

h2oh2o

392

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

393

H₂ONH₃

Water Ammonia Dimer

h2onh3

394

LiCl^-

lithium chloride anion

licl-

395

LiCl⁺

lithium chloride cation

licl+

396

NaF

sodium fluoride

naf

397

NaF^-

sodium fluoride anion

naf-

398

Potassium Fluoride

399

NaCl

Sodium Chloride

nacl

400

NaCl^-

sodium chloride anion

nacl-

401

NaCl⁺

sodium chloride cation

nacl+

402

KCl

Potassium Chloride

kcl

403

CuF

Copper monofluoride

cuf

404

LiBr^-

lithium bromide anion

libr-

405

LiBr⁺

lithium bromide cation

libr+

406

CuCl

Copper monochloride

cucl

407

NaBr

Sodium Bromide

nabr

408

NaBr^-

sodium bromide anion

nabr-

409

NaBr⁺

sodium bromide cation

nabr+

410

KBr

Potassium Bromide

kbr

411

Potassium Iodide

412

LiF^-

lithium fluoride anion

lif-

413

BeF

Beryllium monofluoride

bef

414

BeF^-

Beryllium monofluoride anion

bef-

415

BeF⁺

Beryllium monofluoride cation

bef+

416

BeCl

beryllium monochloride

becl

417

MgF

Magnesium monofluoride

mgf

418

MgF^-

magnesium fluoride anion

mgf-

419

MgF⁺

magnesium fluoride cation

mgf+

420

CaF

Calcium monofluoride

caf

421

MgCl

magnesium monochloride

mgcl

422

MgCl^-

magnesium monochloride anion

mgcl-

423

MgCl⁺

magnesium monochloride cation

mgcl+

424

CaCl

calcium monochloride

cacl

425

TiCl

Titanium Monochloride

ticl

426

ZnF

Zinc monofluoride

znf

427

ZnF^-

Zinc monofluoride anion

znf-

428

ZnF⁺

Zinc monofluoride cation

znf+

429

ZnCl

Zinc monochloride

zncl

430

BeCl^-

beryllium monochloride anion

becl-

431

BeCl⁺

beryllium monochloride cation

becl+

432

BF^-

Boron monofluoride anion

bf-

433

BF⁺

Boron monofluoride cation

bf+

434

AlF^-

Aluminum monofluoride anion

alf-

435

AlF⁺

Aluminum monofluoride cation

alf+

436

BCl

boron monochloride

bcl

437

BCl^-

boron monochloride anion

bcl-

438

BCl⁺

boron monochloride cation

bcl+

439

AlCl

Aluminum monochloride

alcl

440

AlCl^-

aluminum monochloride anion

alcl-

441

AlCl⁺

aluminum monochloride cation

alcl+

442

ScF

Scandium monofluoride

scf

443

BBr

Boron monobromide

bbr

444

GaF⁺

Gallium monofluoride cation

gaf+

445

GaCl⁺

Gallium monochloride cation

gacl+

446

CF^-

carbon monofluoride anion

cf-

447

CF⁺

carbon monofluoride cation

cf+

448

CCl

carbon monochloride

ccl

449

CCl^-

carbon monochloride anion

ccl-

450

CCl⁺

carbon monochloride cation

ccl+

451

SiF

silicon monofluoride

sif

452

SiF^-

silicon monofluoride anion

sif-

453

SiF⁺

silicon monofluoride cation

sif+

454

SiCl^-

silicon monochloride anion

sicl-

455

SiCl⁺

silicon monochloride cation

sicl+

456

nitrogen fluoride

457

NF^-

nitrogen monofluorine anion

nf-

458

NF⁺

nitrogen monofluoirde cation

nf+

459

NCl^-

nitrogen monochloride anion

ncl-

460

NCl⁺

nitrogen monochloride cation

ncl+

461

phosphorus monofluoride

462

PF^-

phosphorus monofluoride anion

pf-

463

PF⁺

phosphorus monofluoride cation

pf+

464

PCl

phosphorus chloride

pcl

465

PCl^-

phosphorus monochloride anion

pcl-

466

PCl⁺

phosphorus monochloride cation

pcl+

467

AsF

Arsenic monofluoride

asf

468

NBr

nitrogen monobromide

nbr

469

SbF

Antimony monofluoride

sbf

470

SbCl

Antimony monochloride

sbcl

471

Oxygen monofluoride

472

FO^-

flourine oxide anion

fo-

473

FO⁺

fluorine monoxide cation

fo+

474

ClO^-

chlorine monoxide anion

clo-

475

SF^-

sulfur monofluoride anion

sf-

476

SCl

sulfur monochloride

scl

477

SCl^-

sulfur monochloride anion

scl-

478

BrO^-

Bromine monoxide anion

bro-

479

SeF

Selenium monofluoride

sef

480

ClF^-

clorine monofluoride anion

clf-

481

Cl₂

Chlorine diatomic

cl2

482

Cl₂^-

chlorine diatomic anion

cl2-

483

BrF^-

bromine fluoride anion

brf-

484

BrF⁺

bromine fluoride cation

brf+

485

BrCl^-

bromine chloride anion

brcl-

486

BrCl⁺

bromine chloride cation

brcl+

487

Iodine monofluoride

488

ICl

Iodine monochloride

icl

489

IBr

Iodine monobromide

ibr

490

I₂

Iodine diatomic

491

I₂⁺

Iodine diatomic cation

i2+

492

HCCl

Chloromethylene

hccl

493

CHBr

bromomethylene

chbr

494

DOCl

Hypochlorous acid-d

docl

495

HOBr

Hypobromous acid

hobr

496

HOBr⁺

Hypobromous acid cation

hobr+

497

FHF

Hydrogen difluoride

fhf

498

FHF^-

Hydrogen difluoride anion

fhf-

499

NH₂F

monofluoroamine

nh2f

500

H₂F₂

Hydrogen fluoride dimer

h2f2

501

CD₃F

methylfluoride-d3

cd3f

502

CD₃Cl

methyl chloride d3

cd3cl

503

CH₃I

methyl iodide

ch3i

504

Ne₂

Neon diatomic

ne2

505

Ne₂⁺

Neon diatomic cation

ne2+

506

Ar₂⁺

Argon diatomic cation

ar2+

507

Li₃

Lithium trimer

li3

508

Li₃⁺

Lithium trimer cation

li3+

509

C₃⁺

carbon trimer cation

c3+

510

C₃H₃

cyclopropenyl radical

cpr

511

C₃H₃

Propargyl radical

propargyl

512

C₃H₃^-

Propargyl anion

c3h3-

513

C₃H₃⁺

cyclopropenyl cation

cpr+

514

C₃H₃⁺

Propargyl cation

c3h3+

515

C₃H₅

Allyl radical

allyl

516

C₃H₅⁺

Allyl cation

allyl+

517

CH₃CHCH

1-propenyl radical

ch3chch

518

Zn(CH₃)₂

dimethyl zinc

dmz

519

SiH₂(CH₃)₂

dimethylsilane

dms

520

NaCN

Sodium Cyanide

nacn

521

CuCN

Copper cyanide

cucn

522

CN₂

3H-Diazirin-3-ylidene

cn2

523

NCN

Cyanoimidogen

ncn

524

N₃^-

azide anion

n3-

525

HCCN

cyanomethylene

hccn

526

HCNN

diazomethyl radical

hcnn

527

CH₂N₂

diazirine

ch2n2

528

CH₂NN

diazomethane

ch2nn

529

NH₂CN

cyanamide

530

CH₃CN⁺

Acetonitrile cation

ch3cn+

531

CH₃NC

methyl isocyanide

ch3nc

532

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

533

NCNH₃⁺

Cyanamide, protonated

ncnh3+

534

CH₂CHNH

vinylazine

ch2chnh

535

CH₃CHN

methylmethaniminyl radical

ch3chn

536

NHCHNH₂

aminomethanimine

cn2h4

537

C₂H₅N

Aziridine

c2h5n

538

CH₂CHNH₂

aminoethene

539

CH₂NCH₃

N-methylmethanimine

nmm

540

CH₃CHNH

ethanimine

541

NH₂BHNH₂

diaminoborane

nh2bhnh2

542

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

543

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

544

CH₃NHCH₃

Dimethylamine

ch3nhch3

545

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

546

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

547

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

548

Li₂O⁺

dilithium oxide cation

li2o+

549

Li₂S

dilithium sulfide

li2s

550

CCO

Dicarbon monoxide

cco

551

CNO^-

fulminate

cno-

552

NCO^-

cyanate

nco-

553

SCN

thiocyanato radical

scn

554

SCN^-

thiocyanide anion

scn-

555

BO₂

Boron dioxide

bo2

556

BO₂^-

Boron dioxide anion

bo2-

557

BO₂⁺

Boron dioxide cation

bo2+

558

N₂O^-

Nitrous oxide anion

n2o-

559

N₂O⁺

Nitrous oxide cation

n2o+

560

NNS

Nitrogen sulfide

nns

561

PPO

Phosphorus oxide phosphide

ppo

562

CO₂^-

Carbon dioxide anion

co2-

563

CO₂⁺

Carbon dioxide cation

co2+

564

OCS⁺

Carbonyl sulfide cation

cos+

565

SiO₂

silicon dioxide

sio2

566

CS₂^-

Carbon disulfide anion

cs2-

567

CS₂⁺

Carbon disulfide cation

cs2+

568

TiO₂

Titanium dioxide

tio2

569

SiS₂

Silicon disulfide

sis2

570

GeS₂

Germanium disulfide

ges2

571

CSe₂

Carbon diselenide

cse2

572

NO₂^-

Nitrogen dioxide anion

no2-

573

PO₂

Phosphorus dioxide

po2

574

PO₂^-

Phosphorus dioxide anion

po2-

575

PO₂⁺

Phosphorus dioxide cation

po2+

576

AsO₂

Aresenic dioxide

aso2

577

O₃^-

Ozone anion

o3-

578

O₃⁺

Ozone cation

o3+

579

SO₂^-

Sulfur dioxide anion

so2-

580

SO₂⁺

Sulfur dioxide cation

so2+

581

S₃^-

Sulfur trimer anion

s3-

582

S₃⁺

Sulfur trimer cation

s3+

583

SeO₂⁺

Selenium dioxide cation

seo2+

584

CS₂H⁺

Carbon disulfide, protonated

cs2h+

585

HNCO

Isocyanic acid

hnco

586

HOCN

cyanic acid

hocn

587

HCO₂^-

formate anion

hco2-

588

HNNO

nitrosoazane

hnno

589

HNNO⁺

Nitrous oxide, N-protonated

hnno+

590

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

591

HCOO

formate neutral radical

hcoo

592

HOCO⁺

Hydrocarboxyl cation

hoco+

593

HNO₂

Nitrous acid

hno2

594

HNO₂⁺

nitrous acid cation

hno2+

595

CH₂CO⁺

Ketene cation

ch2co+

596

HCCOH

ethynol

hccoh

597

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

598

NH₂NO

Nitrosamide

nh2no

599

CH₂O₂

Dioxirane

diox

600

H₂O₃

Hydrogen trioxide

h2o3

601

HSSSH

trisulfane

hsssh

602

NaOCH₃

Sodium methoxide

naoch3

603

CH₂BOH

hydroxy(methylene)borane

ch2boh

604

CH₃BO

Borane, methyloxo-

ch3bo

605

CH₂CHO

Vinyloxy radical

ch2cho

606

CH₃CO

Acetyl radical

ch3co

607

CH₃CO^-

Acetyl anion

ch3co-

608

CH₃CO⁺

acetyl cation

ch3co+

609

CH₂NOH

formaldoxime

ch2noh

610

CH₃NO

nitrosomethane

ch3no

611

CHONH₂

formamide

612

CNOH₃

1,2-oxaziridine

cnoh3

613

CH₂OOH

CH2OOH radical

ch2ooh

614

CH₃OO

methylperoxy radical

ch3oo

615

CH₃OO^-

methylperoxy anion

ch3oo-

616

CH₃OO⁺

methylperoxy cation

ch3oo+

617

CH₂CHOH

ethenol

ch2choh

618

H₂CONH₂⁺

protonated formamide

h2conh2+

619

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

620

CH₂(OH)₂

methanediol

ch2o2h2

621

CH₃OOH

Methyl peroxide

ch3ooh

622

H₂OH₂CO

water formaldehyde dimer

h2oh2co

623

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

624

CH₃CH₂O

Ethoxy radical

ethoxy

625

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

626

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

627

CH₃OCH₂

methoxymethyl radical

ch3och2

628

CH₃OHH₂O

methanol water dimer

ch3ohh2o

629

H₂OCH₃OH

water methanol dimer

h2och3oh

630

CuF₂

Copper difluoride

cuf2

631

ZnF₂

Zinc difluoride

znf2

632

FCN

Cyanogen fluoride

fcn

633

ClCN

chlorocyanogen

clcn

634

BeF₂

Beryllium fluoride

bef2

635

MgF₂

Magnesium fluoride

mgf2

636

BeCl₂

Beryllium chloride

becl2

637

MgCl₂

Magnesium dichloride

mgcl2

638

CaCl₂

Calcium Chloride

cacl2

639

ZnCl₂

Zinc dichloride

zncl2

640

CaF₂

Calcium difluoride

caf2

641

FCO

Carbonyl fluoride

fco

642

FCO⁺

Carbonyl fluoride cation

fco+

643

ClCO

carbonyl monochloride

clco

644

BrNO

Nitrosyl bromide

brno

645

CF₂^-

Difluoromethylene anion

cf2-

646

CF₂⁺

Difluoromethylene cation

cf2+

647

SiF₂⁺

Silicon difluoride cation

sif2+

648

CCl₂

dichloromethylene

ccl2

649

CCl₂^-

dichloromethylene anion

ccl2-

650

CCl₂⁺

dichloromethylene cation

ccl2+

651

SiCl₂

Dichlorosilylene

sicl2

652

GeF₂

Germanium difluoride

gef2

653

FOO

Dioxygen monofluoride radical

foo

654

ClOO

chloroperoxy radical

cloo

655

ClOO⁺

chloroperoxy cation

cloo+

656

OClO⁺

Chlorine dioxide cation

oclo+

657

ClS₂

Sulfur chloride

cls2

658

NF₂

Difluoroamino radical

nf2

659

NF₂⁺

Difluoroamino cation

nf2+

660

F₂O

Difluorine monoxide

f2o

661

SF₂^-

sulfur difluoride anion

sf2-

662

SF₂⁺

sulfur difluoride cation

sf2+

663

Cl₂O

Dichlorine monoxide

cl2o

664

SCl₂

Sulfur dichloride

scl2

665

BrOCl

Bromine hypochlorite

brocl

666

BrOBr

Bromine oxide

brobr

667

F₃^-

trifluoride anion

f3-

668

Cl₃^-

trichloride anion

cl3-

669

HCCF⁺

fluoroacetylene cation

hccf+

670

HCCCl

Chloroacetylene

hcccl

671

HFCO

formyl fluoride

hfco

672

HFCO⁺

formyl fluoride cation

hfco+

673

COHCl

Formyl chloride

cohcl

674

COHBr

Formyl bromide

cohbr

675

BHF₂

Difluoroborane

bhf2

676

BHCl₂

Borane, dichloro-

bhcl2

677

CHCl₂

dichloromethyl radical

chcl2

678

HOClO

Chlorous acid

hoclo

679

CH₂FCl

fluorochloromethane

ch2fcl

680

SiH₂Cl₂

dichlorosilane

sih2cl2

681

CH₂CHF⁺

fluoroethene cation

ch2chf+

682

C₂H₃Cl

Ethene, chloro-

ch2chcl

683

C₂H₃Br

vinyl bromide

c2h3br

684

CH₃OCl

methyl hypochlorite

ch3ocl

685

C₂H₅F

fluoroethane

c2h5f

686

CH₃CH₂Cl

Ethyl chloride

c2h5cl

687

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

688

KrF₂

Krypton difluoride

krf2

689

B₄H₁₀

Tetraborane(10)

b4h10

690

C₄⁺

Carbon tetramer cation

c4+

691

C₄H₂

Diacetylene

c4h2

692

C₂H₃CCH

1-Buten-3-yne

c2h3cch

693

C₄H₄

cyclobutadiene

cbd

694

H₂CCCCH₂

Butatriene

h2cccch2

695

C₄H₆

Cyclobutene

c822355

696

C₄H₆

Methylenecyclopropane

c6142730

697

CH₂CCHCH₃

1,2-Butadiene

butad12

698

CH₂CHCHCH₂

1,3-Butadiene

c106990

699

CH₃CCCH₃

2-Butyne

c503173

700

CHCCH₂CH₃

1-Butyne

c107006

701

CH₃CHCHCH₂

methylallyl radical

c4h7

702

C₄H₈

methylcyclopropane

mcp

703

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

704

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

705

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

706

B(CH₃)₃

trimethylborane

bme3

707

Al(CH₃)₃

trimethyl aluminum

tma

708

C(CH₃)₃

Tert-butyl radical

tbutyl

709

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

710

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

711

CH₃CH(CH₃)CH₃

Isobutane

isobutane

712

SiH(CH₃)₃

trimethylsilane

trimsi

713

Li₃N

trilithium nitride

li3n

714

C₂N₂

Cyanogen

c2n2

715

C₂N₂⁺

Cyanogen cation

c2n2+

716

P₄

Phosphorus tetramer

717

HCCCN

Cyanoacetylene

hcccn

718

C₃H₃N

acrylonitrile

ch2chcn

719

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

720

CH₃N₃

methyl azide

ch3n3

721

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

722

CH₅N₃

Guanidine

guanidine

723

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

724

CH₆N₃⁺

guanidinium

ch6n3+

725

C₃H₇N

Cyclopropylamine

cpram

726

C₃H₇N

Azetidine

azet

727

C₄H₈

cyclobutane

cbutane

728

C₂H₈N₂

Ethylenediamine

ethdiam

729

CH₃NHNHCH₃

dimethyl hydrazine

dmh

730

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

731

N(CH₃)₃

Trimethylamine

trimeam

732

P(CH₃)₃

trimethylphosphine

tmp

733

As(CH₃)₃

trimethyl arsine

tmas

734

Li₂O₂

dilithium dioxide

li2o2

735

B₂O₂

Diboron dioxide

b2o2

736

CO₃

Carbon trioxide

co3

737

CO₃^--

carbonate

co3--

738

NO₃

Nitrogen trioxide

no3

739

NO₃^-

nitrate anion

no3-

740

NO₃⁺

nitrogen trioxide cation

no3+

741

SO₃^-

Sulfur trioxide anion

so3-

742

SO₃⁺

Sulfur trioxide cation

so3+

743

SeO₃

selenium trioxide

seo3

744

HCO₃^-

bicarbonate anion

hco3-

745

HSO₃

Hydroxysulfonyl radical

hso3

746

NH₂NO₂

nitramide

nh2no2

747

C₂H₂CO

cyclopropenone

c2h2co

748

HCCCHO

2-propynal

hcccho

749

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

750

H₂CO₃

Carbonic acid

h2co3

751

H₂CS₃

thiocarbonic acid

h2cs3

752

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

753

H₂SO₃

Sulfurous acid

h2so3

754

CH₃COO^-

acetate anion

ch3coo-

755

CH₃ONO

Methyl nitrite

ch3ono

756

NH₂COOH

Carbamic acid

nh2cooh

757

H₃BO₃

Boric acid

h3bo3

758

H₃CO₃⁺

carbonic acid, protonated

h3co3+

759

C₃H₄O

2-Propyn-1-ol

c107197

760

C₃H₄O

allenol

c9000071

761

C₃H₄O

Cyclopropanone

cpone

762

C₃H₄O

Methylketene

c6004440

763

NH₂CONH₂

Urea

urea

764

NH₂CONH₂⁺

Urea cation

urea+

765

NH₂CSNH₂

Thiourea

thiourea

766

C₂H₄O₂

1,3-dioxetane

c2h4o2

767

CH₃COOH

Acetic acid

ch3cooh

768

CH₃OCHO

methyl formate

ch3ocho

769

CHOCH₂OH

hydroxy acetaldehyde

haa

770

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

771

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

772

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

773

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

774

HCOOHH₂O

Formic acid water dimer

hcoohh2o

775

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

776

CH₃COCH₂

Acetonyl radical

ch3coch2

777

CH₃CHNOH

Acetaldoxime

acetaldoxime

778

CH₃CONH₂

Acetamide

acetamide

779

HCONHCH₃

N-methylformamide

nmfa

780

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

781

H₂NCOHNH₂⁺

urea, protonated

ureah+

782

C₂H₅OO

ethylperoxy radical

c2h5oo

783

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

784

C₃H₆O

2-Propen-1-ol

c107186

785

C₃H₆O

Oxetane

oxetane

786

C₃H₆O

Propylene oxide

prox

787

CH₃COCH₃^-

acetone anion

ch3coch3-

788

C₃H₆S

Thietane

thietane

789

C₃H₆S

Thiirane, methyl-

methiirane

790

CH₃CSCH₃

Thioacetone

ch3csch3

791

C₂H₆O₂

1,2-Ethanediol

ethdiol

792

CH₃OOCH₃

dimethylperoxide

dmp

793

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

794

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

795

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

796

HOCH₂CH₂NH₂

monoethanolamine

mea

797

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

798

CH₃OC₂H₅

Ethane, methoxy-

etome

799

C₃H₇SH

1-Propanethiol

prsh

800

CH₃CHSHCH₃

2-Propanethiol

isoprsh

801

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

802

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

803

Na₂F₂

Sodium Fluoride Dimer

na2f2

804

Na₂Cl₂

Disodium dichloride

na2cl2

805

C₂F₂

difluoroacetylene

c2f2

806

C₂Cl₂

dichloroacetylene

c2cl2

807

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

808

ClNO₂

Nitryl chloride

clno2

809

ClONO

chlorine nitrite

clono

810

BrONO

Bromine nitrite

brono

811

N₂F₂

(Z)-Difluorodiazene

n2f2_z

812

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

813

COFCl

Carbonic chloride fluoride

cofcl

814

CCl₂O

Phosgene

cl2co

815

Cl₂CS

Thiophosgene

cl2cs

816

COBr₂

Carbonic dibromide

cobr2

817

BF₃

Borane, trifluoro-

bf3

818

BF₃^-

Borane, trifluoro- anion

bf3-

819

AlF₃

Aluminum trifluoride

alf3

820

AlF₂Cl

Aluminum chloride difluoride

alclf2

821

ScF₃

Scandium trifluoride

ScF3

822

AlFCl₂

Aluminum dichloride fluoride

alcl2f

823

AlCl₃

Aluminum trichloride

alcl3

824

BBr₃

Boron tribromide

bbr3

825

AlBr₃

Aluminum Bromide

albr3

826

ClO₃

Chlorine trioxide

clo3

827

ClO₃^-

chlorate anion

clo3-

828

BrO₃^-

Bromate anion

bro3-

829

CF₃

Trifluoromethyl radical

cf3

830

CF₃^-

Trifluoromethyl anion

cf3-

831

CF₃⁺

Trifluoromethyl cation

cf3+

832

SiF₃

Silicon trifluoride radical

sif3

833

SiF₃⁺

Silicon trifluoride cation

sif3+

834

CCl₃

Trichloromethyl radical

ccl3

835

CCl₃^-

Trichloromethyl anion

ccl3-

836

CCl₃⁺

Trichloromethyl cation

ccl3+

837

SiCl₃

trichlorosilyl radical

sicl3

838

SiCl₃⁺

trichlorosilyl cation

sicl3+

839

FOOF

Perfluoroperoxide

foof

840

ClO₂F

Chloryl fluoride

clo2f

841

F₂SO

Thionyl Fluoride

f2so

842

ClOOCl

Dichlorine dioxide

cloocl

843

FSSF

Difluorodisulfane

fssf

844

S₂F₂

Thio-thionyl fluoride

s2f2

845

SOCl₂

thionyl chloride

socl2

846

SeOCl₂

selenium oxychloride

seocl2

847

NF₃^-

Nitrogen trifluoride anion

nf3-

848

NF₃⁺

Nitrogen trifluoride cation

nf3+

849

PF₃

Phosphorus trifluoride

pf3

850

AsF₃

Arsenic trifluoride

asf3

851

PCl₃

Phosphorus trichloride

pcl3

852

AsCl₃

Arsenous trichloride

ascl3

853

PBr₃

Phosphorus tribromide

pbr3

854

AsBr₃

Arsenic tribromide

asbr3

855

ClSSCl

Disulfur dichloride

s2cl2

856

SF₃

Sulfur trifluoride

sf3

857

ClF₃

Chlorine trifluoride

clf3

858

BrF₃

Bromine trifluoride

brf3

859

CHF₂Cl

difluorochloromethane

chf2cl

860

CHFCl₂

fluorodichloromethane

chfcl2

861

CDCl₃

trichloromethane-d

cdcl3

862

SiHCl₃

Trichlorosilane

sihcl3

863

CHCl₂I

dichloroiodomethane

chcl2i

864

CHClBr₂

Methane, dibromochloro-

chclbr2

865

CHBr₃

bromoform

chbr3

866

CHI₃

Iodoform

chi3

867

C₂H₂F₂

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

c2h2f2e

868

C₂H₂F₂

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

c2h2f2z

869

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

870

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

871

CHClCHCl

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

chclchcle

872

CHClCHCl

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

chclchclz

873

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

874

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

875

CH₃COF

Acetyl fluoride

ch3cof

876

CH₂ClCHO

chloroacetaldehyde

ch2clcho

877

CH₃COCl

Acetyl Chloride

ch3cocl

878

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

879

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

880

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

881

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

882

CH₂CFCH₃

2-fluoropropene

2fpro

883

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

884

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

885

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

886

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

887

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

888

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

889

CH₃CH₂CH₂Br

n-propyl bromide

prbr

890

CH₃CHBrCH₃

i-propyl bromide

iprbr

891

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

892

C₅H₅

cyclopentadienyl radical

c5h5

893

C₅H₅^-

cylopentadienyl anion

c5h5-

894

C₅H₆

1,3-Cyclopentadiene

c542927

895

C₅H₆

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

c78808

896

C₅H₆

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

c2004695

897

C₅H₆

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

c1574409

898

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

899

C₅H₆

Cyclopropylacetylene

c6746947

900

C₅H₇

1,3-pentadienyl radical

pdyl

901

C₅H₇

cyclopentenyl radical

cpyl

902

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

903

C₅H₈

1,2-Pentadiene

c591957

904

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

905

C₅H₈

1,3-Pentadiene, (E)-

c2004708

906

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

907

C₅H₈

1,4-Pentadiene

c591935

908

C₅H₈

1-pentyne

a1pentyne

909

C₅H₈

2,3-Pentadiene

c591968

910

C₅H₈

Cyclobutane, methylene-

c1120565

911

C₅H₈

Cyclopentene

c142290

912

C₅H₈

Ethenylcyclopropane

c693867

913

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

914

C₅H₁₀

1-Butene, 2-methyl-

c563462

915

C₅H₁₀

2-Butene, 2-methyl-

c513359

916

C₅H₁₀

2-Pentene, (E)-

c646048

917

C₅H₁₀

2-Pentene, (Z)-

c627203

918

C₅H₁₀

Cyclopentane

c287923

919

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

920

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

921

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

922

C₅H₁₂

Butane, 2-methyl-

buta2

923

C₅H₁₂

Pentane

pentane

924

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

925

Si(CH₃)₄

tetramethylsilane

tms

926

N₂O₃

Dinitrogen trioxide

n2o3

927

C₃H₂N₂

Malononitrile

c3h2n2

928

CH₂N₄

1H-Tetrazole

1htz

929

C₃H₃N₂

imidazolyl radical

930

C₃H₃N₂^-

imidizolyl anion

im-

931

C₂H₃N₃

1H-1,2,4-Triazole

c288880

932

C₄H₄N

pyrrolide radical

c4h4n

933

C₄H₄N^-

pyrrolide anion

c4h4n-

934

C₃H₄N₂

1H-Imidazole

1himidaz

935

C₃H₄N₂

1H-Pyrazole

1hpyraz

936

C₃H₄N₂

4H-Imidazole

imid4h

937

C₄H₅N

(E)-2-Butenenitrile

c627269

938

C₄H₅N

(Z)-2-Butenenitrile

c1190767

939

C₄H₅N

2H-pyrrole

pyrrole2

940

C₄H₅N

3H-pyrrole

pyrrole3

941

C₄H₅N

Cyclopropanecarbonitrile

c5500210

942

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

943

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

944

C₄H₆N⁺

pyrrole, protonated

ppyr

945

C₃H₆N₂

3-Aminopropionitrile

c151188

946

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

947

CH₃CH₂CH₂CN

Butanenitrile

c109740

948

C₅H₈

Bicyclo[2.1.0]pentane

c185944

949

C₅H₈

Spiropentane

c157404

950

C₄H₉N

Cyclobutylamine

cbam

951

C₄H₉N

Pyrrolidine

pyrrolidine

952

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

953

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

954

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

955

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

956

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

957

NH(C₂H₅)₂

diethylamine

dea

958

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

959

C₃O₂⁺

Carbon suboxide cation

c3o2+

960

MgCO₃

Magnesium Carbonate

mgco3

961

BeCO₃

Beryllium Carbonate

beco3

962

CaCO₃

Calcium Carbonate

caco3

963

ONONO

Nitrosyl nitrite

onono

964

PO₄^---

phosphate

po4---

965

SO₄^--

sulfate

so4--

966

HOONO₂

peroxy nitric acid

hoono2

967

HSO₄^-

bisulfate anion

hso4-

968

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

969

C₃H₂O₂

Propiolic acid

c3h2o2

970

CHOCOOH

oxo acetic acid

oaa

971

H₂SO₄

Sulfuric acid

h2so4

972

H₂SeO₄

Selenic acid

h2seo4

973

C₃H₃NO

Oxazole

oxazole

974

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

975

CH₃NO₃

Methyl nitrate

ch3no3

976

H₃PO₄

Phosphoric Acid

h3po4

977

C₄H₄O⁺

Furan cation

furan+

978

C₄H₄S

Thiophene

furans

979

C₃H₄O₂

β–Propiolactone

beta

980

C₃H₄O₂

2-Propenoic acid

propenoic2

981

C₃H₄O₂

Methyl glyoxal

megly

982

C₃H₄O₂

propanedial

983

C₃H₄O₂

propenalol

984

HOCHCCHOH

allenediol

aldiol

985

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

986

C₂H₄O₃

trioxolane124

triox

987

HOCH₂COOH

Hydroxyacetic acid

hac

988

CH₂CHCONH₂

Acrylamide

c79061

989

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

990

CH₅N₃S

Hydrazinecarbothioamide

c79196

991

H₂NCH₂COOH

Glycine

glycine

992

C₄H₆O

cis-2-butenal

butenal2c

993

C₄H₆O

Cyclobutanone

cbutone

994

C₄H₆O

Furan, 2,3-dihydro-

furan23h

995

C₄H₆O

Furan, 2,5-dihydro-

furan25h

996

CH₂CHOCHCH₂

Vinyl ether

vinylether

997

CHOCHCHCH₃

2-Butenal

butenal2

998

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

999

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1000

C₂H₆N₂O

Urea, methyl-

c598505

1001

C₃H₆O₂

1,3-Dioxolane

dioxolane

1002

CH₃CH₂COOH

Propanoic Acid

propanoic

1003

CH₃COOCH₃

methyl acetate

aame

1004

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1005

C₃H₇NO

dimethylformamide

dmf

1006

C₃H₇NO

Propanamide

propanam

1007

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1008

C₄H₈O

Cyclobutanol

c2919235

1009

C₄H₈O

Furan, tetrahydro-

thf

1010

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1011

CH₃COCH₂CH₃

2-Butanone

buta2one

1012

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1013

CHOCH₂CH₂CH₃

Butanal

butanal

1014

C₃H₈O₂

1,3-Propanediol

c504632

1015

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1016

C₃H₈O₂

Methane, dimethoxy-

c109875

1017

C₃H₈O₂

Propylene glycol

c57556

1018

C₃H₈S₂

1,3-Propanedithiol

c109808

1019

C₄H₁₀O

1-Butanol

butanol1

1020

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1021

C₄H₁₀O

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

butanol2

1022

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1023

C₄H₁₀O

Propane, 2-methoxy-

c598538

1024

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1025

C₂H₅SC₂H₅

Diethyl sulfide

etset

1026

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1027

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1028

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1029

FNO₃

Fluorine nitrate

fno3

1030

ClONO₂

Chlorine nitrate

clono2

1031

BrONO₂

Bromine nitrate

brono2

1032

TiCl₄

Titanium tetrachloride

ticl4

1033

ClO₄^-

perchlorate anion

clo4-

1034

BF₄^-

tetrafluoroboron anion

bf4-

1035

ClFO₃

Perchloryl fluoride

clfo3

1036

SO₂F₂

Sulfuryl fluoride

so2f2

1037

SO₂Cl₂

Sulfuryl chloride

so2cl2

1038

F₃NO

Nitrogen trifluoride oxide

f3no

1039

F₃PO

Phosphoryl fluoride

pf3o

1040

Cl₃PO

Phosphoryl chloride

pcl3o

1041

CF₄

Carbon tetrafluoride

cf4

1042

SiF₄

Silicon tetrafluoride

sif4

1043

TiF₄

Titanium tetrafluoride

tif4

1044

CFCl₃

Trichloromonofluoromethane

cfcl3

1045

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1046

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1047

SiCl₄

Silane, tetrachloro-

sicl4

1048

CF₃I

trifluoroiodomethane

cf3i

1049

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1050

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1051

GeCl₄

Germanium Tetrachloride

gecl4

1052

CFBr₃

fluorotribromomethane

cfbr3

1053

CBr₃I

tribromoiododmethane

cbr3i

1054

ClOF₃

Chlorine trifluoride oxide

clof3

1055

C₂HF₃

Trifluoroethylene

c2hf3

1056

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1057

CHClCCl₂

Trichloroethylene

chclccl2

1058

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1059

HClO₄

perchloric acid

hclo4

1060

HSO₃F

Fluorosulfonic acid

hso3f

1061

CF₃OH

trifluoromethanol

cf3oh

1062

CHClCCHCl

1,3-dichloroallene

chclcchcl

1063

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1064

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1065

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1066

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1067

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1068

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1069

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1070

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1071

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1072

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1073

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1074

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1075

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1076

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1077

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1078

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1079

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1080

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1081

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1082

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1083

CH₃CClCHCH₃

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

bute2cl2e

1084

CH₃CClCHCH₃

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

bute2cl2z

1085

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1086

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1087

C₄H₉F

1-fluorobutane

butaf1

1088

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1089

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1090

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1091

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1092

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1093

C₆H₂

hexatriyne

c6h2

1094

C₆H₄

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

c6h4e

1095

C₆H₄

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

c6h4z

1096

C₆H₄

Benzyne

benzyne

1097

C₆H₅

phenyl

1098

C₆H₅^-

phenyl anion

phenyl-

1099

C₆H₆

2,4-Hexadiyne

hexadiyne

1100

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1101

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1102

C₆H₆

Trimethylenecycopropane

tmcp

1103

C₆H₆⁺

Benzene cation

c6h6+

1104

C₆H₈

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

c821078

1105

C₆H₈

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

c59660650

1106

C₆H₈

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

hexatri135

1107

C₆H₈

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

hetr234c

1108

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1109

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1110

C₆H₈

3-Methylenecyclopentene

c930267

1111

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1112

C₆H₈

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

c30830207

1113

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1114

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1115

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1116

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1117

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1118

C₆H₁₀

1,5-Hexadiene

c592427

1119

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1120

C₆H₁₀

1-Hexyne

hexyne1

1121

C₆H₁₀

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

hexdi24ee

1122

C₆H₁₀

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

hexdi24ez

1123

C₆H₁₀

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

hexdi24zz

1124

C₆H₁₀

2-Hexyne

c764352

1125

C₆H₁₀

3-Hexyne

hexyne3

1126

C₆H₁₀

cyclohexene

1127

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1128

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1129

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1130

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1131

C₆H₁₂

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

dmcb12t

1132

C₆H₁₂

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

dmcb13t

1133

C₆H₁₂

(E)-2-Hexene

e2hexene

1134

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1135

C₆H₁₂

(E)-hex-3-ene

e3hexene

1136

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1137

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1138

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1139

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1140

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1141

C₆H₁₂

3-methylenepentane

c760214

1142

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1143

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1144

C₆H₁₂

Cyclohexane

cyclohexane

1145

C₆H₁₂

Cyclopentane, methyl-

c96377

1146

C₆H₁₂

Ethylcyclobutane

c4806615

1147

C₆H₁₂

hex-1-ene

hexene1

1148

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1149

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1150

C₆H₁₄

Hexane

hexane

1151

C₆H₁₄

Pentane, 2-methyl-

penta2

1152

C₆H₁₄

Pentane, 3-methyl-

penta3

1153

C₄N₂

2-Butynedinitrile

c4n2

1154

C₄H₂N₂

Fumaronitrile

c4h2n2

1155

C₂H₂N₄

sym-tetrazine

ttz

1156

C₃H₃N₃

1,3,5-Triazine

triazine135

1157

CH₃N₅

5-Aminotetrazole

c4418615

1158

C₄H₄N₂

1,3-Diazine

diazine13

1159

C₄H₄N₂

Pyrazine

pyrazine

1160

C₄H₄N₂

Pyridazine

pyridazine

1161

C₄H₄N₂

Succinonitrile

c110612

1162

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1163

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1164

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1165

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1166

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1167

C₅H₅N

Pyridine

pyridine

1168

B₃N₃H₆

borazine

1169

C₆H₆

Fulvene

fulvene

1170

C₅H₆N⁺

Pyridinium

c5h6n

1171

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1172

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1173

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1174

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1175

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1176

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1177

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1178

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1179

C₅H₉N

Pentanenitrile

c110598

1180

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1181

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1182

C₅H₁₁N

Cyclopentanamine

cypentam

1183

C₅H₁₁N

Piperidine

piper

1184

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1185

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1186

Li₂CO₃

Lithium Carbonate

li2co3

1187

Na₂CO₃

Sodium Carbonate

na2co3

1188

C₂O₄^--

oxalate anion

c2o4

1189

C₂H₂O₄

Oxalic Acid

oxalic

1190

C₂H₃NO₃

Oxamic acid

oxamic

1191

C₄H₄O₂

2(5H)-Furanone

furanone

1192

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1193

C₂H₄N₂O₂

Oxalamide

oxalamide

1194

C₂H₄N₂S₂

Ethanedithioamide

c79403

1195

C₂H₄CO₃

Ethylene carbonate

etco3

1196

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1197

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1198

C₄H₅NO

3-Methylisoxazole

isox3m

1199

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1200

C₄H₅NS

4-Methylthiazole

c693958

1201

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1202

C₅H₆O

2-methylfuran

furan2m

1203

C₅H₆O

3-Methylfuran

furan3m

1204

C₅H₆S

Thiophene, 2-methyl-

c554143

1205

C₅H₆S

Thiophene, 3-methyl-

c616444

1206

C₄H₆O₂

2,3-Butanedione

c431038

1207

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1208

C₄H₆O₂

Crotonic Acid

crot

1209

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1210

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1211

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1212

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1213

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1214

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1215

C₄H₆OS

Vinyl sulfoxide

c1115157

1216

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1217

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1218

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1219

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1220

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1221

C₄H₇NO

2-Pyrrolidinone

c616455

1222

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1223

C₄H₇NO

Methacrylamide

c79390

1224

C₄H₇NO

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

c1120645

1225

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1226

C₃H₇ONO

Propyl nitrite

prono

1227

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1228

CH₃CH(NH₂)COOH

Alanine

alanine

1229

CH₃NHCH₂COOH

Sarcosine

sarcosine

1230

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1231

NH₂COOC₂H₅

Urethane

urethane

1232

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1233

C₅H₈O

Cyclopentanone

c120923

1234

C₅H₈O

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

c1487156

1235

C₅H₈O

Methyl cyclopropyl ketone

c765435

1236

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1237

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1238

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1239

C₄H₈O₂

1,3-Dioxane

dioxan13

1240

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1241

C₄H₈O₂

1,4-Dioxane

dioxan14

1242

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1243

C₄H₈OS

s-Ethyl thioacetate

c625605

1244

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1245

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1246

C₄H₉NO

Butanamide

c541355

1247

C₄H₉NO

Propanamide, 2-methyl-

c563837

1248

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1249

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1250

C₅H₁₀O

2-methylbutyraldehyde

2meba

1251

C₅H₁₀O

2-Pentanone

mpk

1252

C₅H₁₀O

Cyclopentanol

c96413

1253

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1254

C₅H₁₀O

Pentanal

pal

1255

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1256

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1257

C₅H₁₀S

Cyclopentanethiol

c1679078

1258

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1259

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1260

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1261

C₄H₁₀O₂

1,3-Butanediol

budiol13

1262

C₄H₁₀O₂

1,4-Butanediol

budiol14

1263

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1264

C₄H₁₀OS

Diethyl sulfoxide

c70291

1265

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1266

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1267

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1268

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1269

C₅H₁₂O

1-Pentanol

pentanol1

1270

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1271

C₅H₁₂O

2-Pentanol

peol2

1272

C₅H₁₂O

3-Pentanol

pentan3ol

1273

C₅H₁₂O

Butane, 1-methoxy-

meobu

1274

C₅H₁₂O

Propane, 1-ethoxy-

proet

1275

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1276

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1277

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1278

C₅H₁₂S

1-Pentanethiol

c110667

1279

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1280

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1281

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1282

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1283

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1284

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1285

C₅H₁₂S

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

c6163640

1286

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1287

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1288

B₂F₄

Diboron tetrafluoride

b2f4

1289

B₂Cl₄

Diboron tetrachloride

b2cl4

1290

C₂F₄

Tetrafluoroethylene

c2f4

1291

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1292

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1293

CFClCClF

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

cfclcclf

1294

CFClCFCl

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

cfclcfcl

1295

C₂FCl₃

fluorotrichloroethene

c2fcl3

1296

C₂Cl₄

Tetrachloroethylene

c2cl4

1297

CF₃OF

Trifluoromethylhypofluorite

cf3of

1298

SOF₄

Sulfur tetrafluoride oxide

sof4

1299

AsF₅

Arsenic pentafluoride

asf5

1300

PCl₅

Phosphorus pentachloride

pcl5

1301

SF₅

Sulfur pentafluoride

sf5

1302

SF₅⁺

pentafluoro sulfur cation

sf5+

1303

SbCl₅

Antimony pentachloride

sbcl5

1304

BrF₅

bromine pentafluoride

brf5

1305

ClF₅

chlorinepentafluoride

clf5

1306

CF₃CHO

trifluoroacetaldehyde

cf3cho

1307

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1308

CHFClCHClF

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

chfclchclf

1309

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1310

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1311

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1312

CHFClCHFCl

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

chfclchfcl

1313

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1314

CF₃COOH

trifluoroacetic acid

cf3cooh

1315

C₄H₃ClO

Furan, 2-chloro

fur2cl

1316

C₄H₃ClO

Furan,3-chloro

fur3cl

1317

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1318

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1319

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1320

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1321

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1322

C₄H₈Cl₂

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

c2211678

1323

C₄H₈Cl₂

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

c4028562

1324

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1325

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1326

C₆H₅CH₂

benzyl radical

benzyl

1327

C₆H₅CH₃

toluene

1328

C₇H₈

cycloheptatriene

cht

1329

C₇H₈

Norbornadiene

norbor

1330

C₇H₈

Quadricyclane

qucy

1331

C₇H₁₂

Norbornane

nor

1332

C₇H₁₄

cycloheptane

c7h14

1333

C₇H₁₆

2-methylhexane

2mhex

1334

C₇H₁₆

3-methylhexane

hex3m

1335

C₇H₁₆

heptane

1336

C₆H₇N

2-Methylpyridine

1337

C₆H₅NH₂

aniline

1338

C₆H₁₃N

2-Methylpiperidine

pip2m

1339

C₆H₁₃N

cyclohexanamine

cham

1340

C₆H₁₅N

triethylamine

tea

1341

N₂O₅

Dinitrogen pentoxide

n2o5

1342

C₄H₂O₃

Maleic Anhydride

malan

1343

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1344

C₆H₅O

phenoxy radical

phenoxy

1345

C₅H₅NO

2(1H)-Pyridinone

c72762006

1346

C₅H₅NO

2(3H)-Pyridinone

c9000048

1347

C₅H₅NO

2(5H)-Pyridinone

c9000037

1348

C₅H₅NO

2-Pyridinol

c109104

1349

C₅H₅NO

3(2H)-Pyridinone

c9000004

1350

C₅H₅NO

3(4H)-Pyridinone

c9000026

1351

C₅H₅NO

3(6H)-Pyridinone

c9000015

1352

C₅H₅NO

3-Pyridinol

c109002

1353

C₅H₅NO

4(1H)-Pryidinone

c9000060

1354

C₅H₅NO

4(3H)-Pryidinone

c9000059

1355

C₅H₅NO

4-Pyridinol

c626642

1356

C₆H₅OH

phenol

1357

C₆H₆O

2,4-Cyclohexadienone

c24599573

1358

C₆H₆O

2,5-Cyclohexadienone

c5664335

1359

C₆H₅SH

Benzenethiol

phsh

1360

HO₂CCHNH₂CH₂OH

Serine

serine

1361

C₅H₈O₂

Acetylacetone

acac

1362

C₄H₈O₂S

Sulfolane

sulfolane

1363

CH(C₂H₃)₃

trivinyl methane

tvm

1364

C₆H₁₀O

cyclohexanone

chexo

1365

C₆H₁₂O

hexanal

c6h12o

1366

C₃H₇OC₃H₇

di-n-propyl ether

propr

1367

CF₃COO^-

trifluoro acetate anion

cf3coo-

1368

CF₃COF

trifluoroacetyl fluoride

cf3cof

1369

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1370

PF₆

Hexafluorophosphate neutral

pf6

1371

PF₆^-

Hexafluorophosphate ion

pf6-

1372

SeF₆

Selenium hexafluoride

sef6

1373

SF₅Cl

sulfur chloropentafluoride

sf5cl

1374

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1375

CF₃CHCl₂

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

cf3chcl2

1376

CHCl₂CClF₂

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

chcl2cclf2

1377

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1378

C₆H₅F

Fluorobenzene

bzf

1379

C₆H₅Cl

chlorobenzene

bzcl

1380

C₆H₅Br

bromobenzene

bzbr

1381

C₈H₆

Calicene

calicene

1382

C₆H₅CCH

phenylacetylene

phac

1383

C₈H₆

benzocyclobutadiene

bcbd

1384

C₈H₆

Pentalene

pentalene

1385

C₆H₅CHCH₂

Styrene

styrene

1386

C₈H₈

cyclooctatetraene

cot

1387

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1388

CH₃C₆H₄CH₃

meta-xylene

mxylene

1389

CH₃C₆H₄CH₃

paraxylene

pxylene

1390

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1391

C₈H₁₆

cyclooctane

cyclooct

1392

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1393

C₈H₁₈

Octane

c8h18

1394

C₆H₅CN

phenyl cyanide

phcn

1395

C₆H₁₂N₂

Triethylenediamine

ted

1396

C₄O₄^--

squarate dianion

c4o4--

1397

S₈

Octasulfur

1398

C₆H₄O₂

parabenzoquinone

pbq

1399

C₄H₄N₂O₂

Uracil

uracil

1400

C₆H₅OCH₃

Anisole

anisole

1401

C₅H₉NO₂

Proline

proline

1402

C₆H₁₂O₂

Methyl pivalate

c598981

1403

C₆H₁₂O₂

Hexanoic acid

hexa

1404

C₄F₄

tetrafluorcyclobutadiene

c4f4

1405

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1406

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1407

CF₂ClCF₂Cl

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

cf2clcf2cl

1408

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1409

CF₂ClCFCl₂

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

cf2clcfcl2

1410

CF₃CCl₃

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

cf3ccl3

1411

C₂F₆

hexafluoroethane

c2f6

1412

IF₇

Iodine heptafluoride

if7

1413

C₆H₄F₂

metadifluorobenzene

mdfb

1414

C₆H₄F₂

orthodifluorobenzene

odfb

1415

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1416

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1417

C₉H₈

Indene

indene

1418

C₉H₈

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

snt

1419

C₉H₁₂

n-propyl benzene

prbz

1420

C₉H₂₀

Nonane

nonane

1421

C(CN)₄

tetracyanomethane

c5n4

1422

C₅H₄N₄

purine

1423

C₈H₇N

Indole

indole

1424

C₃H₃N₃O₃

cyanuric acid

cyanuric

1425

C₆H₅NO₂

Nitrobenzene

c6h5no2

1426

C₆H₅COOH

benzoic acid

benzo

1427

CH₃COC₆H₅

acetophenone

acph

1428

C₃Cl₃N₃

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

c3cl3n3

1429

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1430

C₁₀H₈

Azulene

azu

1431

C₁₀H₈

naphthalene

naph

1432

C₁₀H₁₆

adamantane

1433

C₆N₄

Tetracyanoethylene

tcne

1434

C₆N₄^-

tetracyanoethylene anion

tcne-

1435

C₁₀H₂₂

Decane

decane

1436

C₄F₆

perfluorobutadiene

c4f6

1437

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1438

C₃F₈

perfluoropropane

c3f8

1439

Fe(CO)₅

Iron pentacarbonyl

ipc

1440

Fe(C₅H₅)₂

ferrocene

fecp2

1441

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1442

C₁₂H₈

Acenaphthylene

acenaph

1443

C₁₂H₈

biphenylene

biph

1444

C₁₂H₁₀

biphenyl

1445

C₁₂H₁₀

Heptalene

heptalene

1446

C₆H₁₂O₆

Inositol

inositol

1447

C₆F₆

hexafluorobenzene

c6f6

1448

C₁₄H₁₀

Anthracene

anth

1449

C₁₄H₁₀

Phenanthrene

phenanthrene

1450

C₁₂H₁₀N₂

azobenzene

1451

C₁₆H₁₀

Pyrene

pyrene

1452

C₁₈H₁₂

Tetracene

tetracene

1453

C₂₄H₁₂

Coronene

coronene

1454

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