CCCBDB List of Species with completed calculations

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

List of which calculations are completed at B2PLYP /6-311+G(3df,2p)

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
3	He	Helium atom	¹S	K_h
4	He	Helium atom
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	²S	K_h
9	K	Potassium atom	²S	K_h
10	LiH	Lithium Hydride	¹Σ	C_∞v
11	KH	Potassium hydride	¹Σ	C_∞v
12	Be	Beryllium atom	¹S	K_h
13	Mg	Magnesium atom	¹S	K_h
14	MgH	magnesium monohydride	²Σ	C_∞v
15	ZnH⁺	Zinc, protonated
16	BeH₂⁺	Beryllium dihydride cation
17	B	Boron atom	²P	K_h
18	Al	Aluminum atom	²P	K_h
19	Al^-	Aluminum atom anion	³P	K_h
20	Al⁺	Aluminum atom cation	¹S	K_h
21	Ga	Gallium atom	²P
22	Ga^-	Gallium atom anion	³P	O_h
23	Ga⁺	Gallium atom cation	¹S
24	GaH	Gallium monohydride	¹Σ	C_∞v
25	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
26	BH₃⁺	boron trihydride cation	²B₂	C_2v
27	BH₃⁺	boron trihydride cation		C_2v
28	AlH₃^-	aluminum trihydride anion		C_3v
29	BH₄^-	borohydride anion	¹A₁	T_d
30	C	Carbon atom	³P₀	K_h
31	Si	Silicon atom	³P	K_h
32	Si	Silicon atom	¹S	K_h
33	Si^-	Silicon atom anion	⁴S	K_h
34	Ge	Germanium atom	³P	K_h
35	Ge^-	Germanium anion	⁴S	K_h
36	Ge⁺	Germanium cation	²P	K_h
37	CH	Methylidyne	²Π_1/2	C_∞v
38	SiH	Silylidyne	²Π	C_∞v
39	GeH	germylidene	²Π	C_∞v
40	CH₂^-	methylene anion	²B₁	C_2v
41	GeH₂	germylene	¹A₁	C_2v
42	CH₃	Methyl radical	²A₁	D_3h
43	SiH₃	Silyl radical	²A₁	C_3v
44	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
45	GeH₃	Germyl radical	²A₁	C_3v
46	GeH₃⁺	germyl cation	¹A₁^'	D_3h
47	CH₄	Methane	¹A₁	T_d
48	SiH₂D₂	silane-d2
49	SiH₄	Silane	¹A₁	T_d
50	GeH₄	Germane	¹A₁	T_d
51	SiH₅⁺	Silane, protonated
52	N	Nitrogen atom	⁴S	K_h
53	P	Phosphorus atom	⁴S	K_h
54	V⁺	Vanadium atom cation	⁵D	K_h
55	As	Arsenic atomic	⁴S	K_h
56	As^-	Arsenic anion	³P	K_h
57	As⁺	Arsenic cation	³P	K_h
58	PH	phosphorus monohydride	³Σ^-	C_∞v
59	AsH	Arsenic monohydride	³Σ	C_∞v
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	AsH₄⁺	Arsonium
69	NH₄	Ammonium radical
70	PH₄	Phosphoranyl radical
71	O	Oxygen atom	³S	K_h
72	S	Sulfur atom	³P	K_h
73	S	Sulfur atom
74	Se	Selenium atom	³P	K_h
75	Se^-	Selenium atom anion	²P	K_h
76	Se⁺	Selenium atom cation	⁴S	K_h
77	OH	Hydroxyl radical	²Π	C_∞v
78	OH⁺	hydoxyl cation	³Σ	C_∞v
79	HS^-	mercapto anion	¹Σ	C_∞v
80	HS⁺	sulfur monohydride cation	³Σ	C_∞v
81	CrH	Chromium hydride	⁶Σ	C_∞v
82	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
83	HSe	Selenium monohydride	²Π	C_∞v
84	HSe^-	selenium monohydride anion	¹Σ	C_∞v
85	HSe⁺	selenium monohydride cation	³Σ	C_∞v
86	H₂O	Water	¹A₁	C_2v
87	H₂O^-	water anion	²A₁	C_2v
88	H₂O^-	water anion	²A^'	C_s
89	H₂O⁺	water cation	²B₁	C_2v
90	HDO	Water-d1	¹A₁	C_2v
91	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
92	H₂Se	Hydrogen selenide	¹A₁	C_2v
93	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
94	H₃S⁺	Sulfonium cation	¹A₁	C_3v
95	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
96	F	Fluorine atom	²P	K_h
97	Cl	Chlorine atom	²P	K_h
98	Br	Bromine atom	²P	K_h
99	Br^-	Bromine atom anion	¹S	K_h
100	Br⁺	Bromine atom cation	³P	K_h
101	HF	Hydrogen fluoride	¹Σ	C_∞v
102	HF^-	hydrogen fluoride anion	²Σ	C_∞v
103	HF⁺	hydrogen fluoride cation	²Π	C_∞v
104	HCl	Hydrogen chloride	¹Σ	C_∞v
105	HCl^-	hydrogen chloride anion	²Σ	C_∞v
106	HCl⁺	hydrogen chloride cation	²Π	C_∞v
107	HBr	hydrogen bromide	¹Σ	C_∞v
108	HBr^-	hydrogen bromide anion	²Σ	C_∞v
109	HBr⁺	hydrogen bromide cation	²Π	C_∞v
110	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
111	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
112	Ne	Neon atom	¹S	K_h
113	Ne	Neon atom
114	Kr	Krypton atom	¹S	K_h
115	Kr⁺	Krypton cation	²P	K_h
116	HeLi⁺	Helium Lithium cation
117	ArH⁺	Argon hydride cation	¹Σ	C_∞v
118	KrH⁺	Protonated Krypton	¹Σ	C_∞v
119	NaLi	lithium sodium	¹Σ	C_∞v
120	Na₂	Sodium diatomic	¹Σ_g	D_∞h
121	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
122	LiAl	Lithium Aluminum
123	HBBH	Diborane(2)	³Σ_G	D_∞h
124	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
125	B₂H₆	Diborane	¹A_g	D_2h
126	B₂H₆⁺	Diborane cation
127	CaC	Calcium monocarbide
128	BSi	Boron silicide	⁴Σ	C_∞v
129	BSi	Boron silicide	²Σ	C_∞v
130	GeC	Germanium monocarbide	¹Σ	C_∞v
131	SiGe	Silicon Germanium
132	C₂H^-	Ethynyl anion	¹Σ	C_∞v
133	C₂H₂	Acetylene	¹Σ_g	D_∞h
134	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
135	C₂H₂⁺	acetylene cation
136	H₂CC^-	vinylidene anion
137	HCCH^-	acetylene anion
138	HCCH^-	acetylene anion
139	Si₂H₂	disilyne
140	Si₂H₂	disilyne
141	Si₂H₂	disilyne
142	Si₂H₂	disilyne
143	CH₃Li	methyl lithium	¹A₁	C_3v
144	C₂H₃	vinyl	²A^'	C_s
145	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
146	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
147	C₂H₄	Ethylene	¹A_g	D_2h
148	C₂H₄⁺	Ethylene cation	²B₃	D₂
149	Si₂H₄	Disilene
150	Si₂H₄	Disilene
151	Si₂H₄	Disilene
152	C₂H₅	Ethyl radical	²A^'	C_s
153	C₂H₆	Ethane	¹A_1g	D_3d
154	Si₂H₆	disilane	¹E_u	D_3d
155	LiN	Lithium Nitride	³Σ	C_∞v
156	LiP	Lithium monophosphide
157	LiP	Lithium monophosphide
158	MgN	Magnesium Nitride
159	MgN	Magnesium Nitride
160	GaAs	Gallium arsenide	³Π
161	GaAs	Gallium arsenide	¹Σ
162	CN	Cyano radical	²Σ	C_∞v
163	SiP	Silicon monophosphide	²Π	C_∞v
164	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
165	N₂	Nitrogen diatomic
166	PN	Phosphorus mononitride	¹Σ	C_∞v
167	HCN	Hydrogen cyanide	¹Σ	C_∞v
168	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
169	HNC⁺	hydrogen isocyanide cation
170	HCP⁺	Phosphaethyne cation
171	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
172	LiNH₂	lithium amide
173	HBNH	Boranimine	¹Σ	C_∞v
174	H₂NN	Isodiazene
175	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
176	CH₂NH	Methanimine	¹A^'	C_s
177	CH₂NH⁺	Methanimine cation
178	CHNH₂	aminomethylene
179	CHNH₂⁺	Aminocarbene cation
180	BH₂NH₂	Boranamine
181	N₂H₄	Hydrazine	¹A	C₂
182	CH₃NH₂	methyl amine	¹A^'	C_s
183	SiH₃NH₂	Silane, amino
184	BH₃PH₃	borane phosphine
185	BH₃NH₃	borane ammonia	¹A₁	C_3v
186	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
187	N₂H₇⁺	ammonia ammonium dimer
188	LiSe	Lithium monoselenide
189	CaO	Calcium monoxide	¹Σ	C_∞v
190	CaS	Calcium sulfide	¹Σ	C_∞v
191	BO	boron monoxide	²Σ	C_∞v
192	GaS	Gallium monosulfide
193	CO	Carbon monoxide	¹Σ	C_∞v
194	CO^-	carbon monoxide anion	²Π	C_∞v
195	CO⁺	carbon monoxide cation	²Σ	C_∞v
196	SiO	Silicon monoxide	¹Σ	C_∞v
197	SiS	silicon monosulfide	¹Σ	C_∞v
198	CSe	Carbon monoselenide	¹Σ	C_∞v
199	GeO	Germanium monoxide	¹Σ	C_∞v
200	SiSe	Silicon Monoselenide
201	SiSe⁺	Silicon Monoselenide cation
202	GeSe	Germanium monoselenide
203	NO	Nitric oxide	²Π	C_∞v
204	NO^-	nitric oxide anion	³Σ	C_∞v
205	NO⁺	nitric oxide cation	¹Σ	C_∞v
206	PO	Phosphorus monoxide	²Π	C_∞v
207	PS	phosphorus sulfide	²Σ	C_∞v
208	NSe	Nitrogen monoselenide	²Π	C_∞v
209	AsS	Arsenic monosulfide	²Π	C_∞v
210	PSe	Phosphorus monoselenide	²Π	C_∞v
211	AsSe	Arsenic monoselenide	²Π	C_∞v
212	O₂	Oxygen diatomic	³Σ_g	D_∞h
213	O₂^--	dioxygen dianion
214	SO	Sulfur monoxide	³Σ	C_∞v
215	SO	Sulfur monoxide	¹Σ	C_∞v
216	SO⁺	sulfur monoxide cation	²Π	C_∞v
217	S₂	Sulfur diatomic	³Σ_g	D_∞h
218	SeO	Selenium monoxide	³Σ	C_∞v
219	Se₂	Selenium diatomic	³Σ_g	D_∞h
220	LiOH	lithium hydroxide	¹Σ	C_∞v
221	KOH	Potassium hydroxide	¹Σ	C_∞v
222	BeOH	beryllium monohydroxide	²A^'	C_s
223	HBO	Boron hydride oxide	¹Σ	C_∞v
224	HBS	hydrogen boron sulfide	¹Σ	C_∞v
225	COH	Hydroxymethylidyne
226	HCO	Formyl radical	²A^'	C_s
227	HCO^-	formyl anion	¹A^'	C_s
228	HCO⁺	Formyl cation	¹Σ	C_∞v
229	HNO	Nitrosyl hydride	¹A^'	C_s
230	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
231	HSO⁺	Sulfur Monoxide, S-protonated
232	SOH	Sulfur Hydroxide
233	SOH⁺	Sulfur Monoxide, protonated
234	H₂CO	Formaldehyde	¹A₁	C_2v
235	H₂CO^-	formaldehyde anion	²A^'	C_s
236	H₂CO^-	formaldehyde anion
237	H₂CO⁺	formaldehyde cation	²B₂	C_2v
238	H₂CS	Thioformaldehyde	¹A₁	C_2v
239	H₂CS^-	thioformaldehyde anion
240	H₂CS^-	thioformaldehyde anion
241	H₂CSe	Selenoformaldehyde
242	H₂O₂	Hydrogen peroxide	¹A	C₂
243	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
244	H₂OO	water oxide
245	HOSH	hydrogen thioperoxide
246	H₂Se₂	hydrogen diselenide
247	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
248	CH₃O^-	methoxy anion	¹A₁	C_3v
249	NH₂OH	hydroxylamine	¹A^'	C_s
250	NH₂OH⁺	Hydroxylamine cation
251	NH₂SH	Thiohydroxylamine
252	NH₂SH	Thiohydroxylamine
253	NH₃S	sulfidoazane
254	CH₃OH	Methyl alcohol	¹A^'	C_s
255	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
256	CH₃SH	Methanethiol	¹A^'	C_s
257	SiH₃OH	silanol
258	NH₂OH₂⁺	protonated hydroxylamine
259	NH₃OH⁺	N-protonated hydroxylamine
260	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
261	LiF	lithium fluoride	¹Σ	C_∞v
262	LiCl	lithium chloride	¹Σ	C_∞v
263	NaF⁺	sodium fluoride cation	²Σ	C_∞v
264	LiBr	Lithium Bromide	¹Σ	C_∞v
265	LiF⁺	lithium fluoride cation	²Π	C_∞v
266	CaBr	Calcium monobromide
267	BF	Boron monofluoride	¹Σ	C_∞v
268	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
269	GaF	Gallium monofluoride	¹Σ	C_∞v
270	AlBr	Aluminum monobromide
271	GaCl	Gallium monochloride	¹Σ_G	C_∞v
272	GaBr	Gallium monobromide
273	CF	Fluoromethylidyne	²Π	C_∞v
274	SiCl	Clorosilylidyne	²Π	C_∞v
275	CBr	Carbon monobromide	²Π	C_∞v
276	GeF	Germanium monofluoride	²Π	C_∞v
277	GeCl	Germanium monochloride	²Π	C_∞v
278	GeCl⁺	Germanium monochloride cation
279	SiBr	Silicon monobromide	²Π	C_∞v
280	SiBr⁺	Silicon monobromide cation
281	NCl	nitrogen monochloride	³Σ	C_∞v
282	PBr	Phosphorus monobromide
283	ClO	Monochlorine monoxide	²Π	C_∞v
284	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
285	SF	Monosulfur monofluoride	²Π	C_∞v
286	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
287	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
288	BrO	Bromine monoxide	²Π	C_∞v
289	BrO⁺	Bromine monoxide cation
290	SBr	Sulfur monobromide radical
291	SBr⁺	Sulfur monobromide cation
292	SeBr	Selenium monobromide
293	BrCl	Bromine monochloride	¹Σ	C_∞v
294	F₂	Fluorine diatomic	¹Σ_g	D_∞h
295	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
296	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
297	ClF⁺	clorine monofluoride cation	²Π	C_∞v
298	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
299	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
300	BrF	Bromine monofluoride	¹Σ	C_∞v
301	Br₂	Bromine diatomic	¹Σ_g	D_∞h
302	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
303	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
304	HCF	Fluoromethylene	¹A^'	C_s
305	HCF	Fluoromethylene	³A^"	C_s
306	HSiF	fluorosilylene
307	HSiCl	Chlorosilylene
308	HSiBr	monobromosilylene
309	HOF	Hypofluorous acid	¹A^'	C_s
310	HOCl	hypochlorous acid	¹A^'	C_s
311	HOCl⁺	hypochlorous acid cation
312	F₂H⁺	Fluorine, protonated	¹A^'	C_s
313	ClFH⁺	Chlorine fluoride, F-protonated
314	FClH⁺	Chlorine fluoride, Cl-protonated
315	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
316	CH₂Br	bromomethyl radical
317	CH₂F	fluoromethyl radical	²A	C_s
318	CH₂F⁺	fluoromethyl cation
319	CH₂Cl⁺	chloromethyl cation
320	CH₂Cl	chloromethyl radical	²A^'	C_s
321	CH₂Cl	chloromethyl radical	²B₁	C_2v
322	NH₂Cl	chloramine	¹A^'	C_s
323	CH₃F⁺	methyl fluoride cation
324	CH₃F	Methyl fluoride	¹A₁	C_3v
325	CH₃Cl	Methyl chloride	¹A₁	C_3v
326	CH₃Cl⁺	Methyl chloride cation
327	SiH₃F	monofluorosilane	¹A₁	C_3v
328	SiH₃Cl	chlorosilane	¹A₁	C₁
329	CH₃Br	methyl bromide	¹A₁	C_3v
330	GeH₃F	monofluorogermane
331	GeH₃Cl	monochlorogermane
332	NH₃Cl⁺	protonated monochloroammonia
333	CH₃ClH⁺	methyl chloride, protonated
334	NH₄Cl	Ammonium chloride
335	LiNe⁺	Lithium Neon cation
336	Ar₂	Argon diatomic	¹S_g	D_∞h
337	C₃	carbon trimer	¹Σ_g	D_∞h
338	C₃	carbon trimer	¹A₁	C_2v
339	SiC₂	Silicon dicarbide
340	C₃H₄	cyclopropene	¹A₁	C_2v
341	CH₂CCH₂	allene	¹A₁	D_2d
342	CH₃CCH	propyne	¹A^'	C_3v
343	C₃H₅	Allyl radical	²A₂	C_2v
344	C₃H₆	Cyclopropane	¹A₁^'	D_3h
345	CH₂CHCH₃	Propene	¹A^'	C_s
346	C₃H₇	n-Propyl radical	²A^"	C₁
347	CH₃CHCH₃	Isopropyl radical	²A	C₂
348	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
349	C₃H₈	Propane	¹A₁	C_2v
350	Si₃H₈	trisilane
351	LiCN	lithium cyanide	¹Σ	C*V LiCN
352	KCN	Potassium cyanide	¹Σ	C_∞v
353	KCN	Potassium cyanide	¹Σ	C_∞v
354	KCN	Potassium cyanide	¹A^'	C_s
355	ZnCN	Zinc monocyanide	²Σ	C_∞v
356	ZnNC	Zinc isocyanide	²Σ	C_∞v
357	AlCN	Aluminum monocyanide
358	AlNC	Aluminum isocyanide
359	CNN	Diazocarbene
360	N₃	azide radical	²Π_g	D_∞h
361	HN₃	hydrogen azide	¹A^'	C_s
362	HN₃⁺	Hydrazoic acid cation
363	HNCNH	diiminomethane	¹A	C₂
364	HNNNH⁺	1,2-Triazadienium
365	NH₂NN⁺	hydrazoic acid, protonated
366	CH₃CN	Acetonitrile	¹A₁	C_3v
367	CH₃CN^-	acetonitrile anion	²E	C_3v
368	CH₃CN^-	acetonitrile anion	²A^'	C_s
369	CHNCH₂	2H-Azirine
370	CHNHCH	1H-Azirine
371	H₂CCNH	Ethenimine
372	H₂CNCH	methyleneaminomethylene
373	HCCNH₂	Ethynamine
374	HCNCH₂⁺	2H-Azirine cation
375	NH₂CNH⁺	cyanamide, cn protonated
376	NH₃CN⁺	cyanamide, amine protonated
377	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
378	CH₃CH₂NH₂	Ethylamine
379	Li₂O	dilithium oxide	¹Σ_g	D_∞h
380	Na₂O	disodium monoxide	¹Σ_g	Linear
381	Na₂O	disodium monoxide	¹A₁	C_2v
382	Na₂S	Sodium sulfide
383	Na₂S	Sodium sulfide
384	LiO₂	Lithium dioxide
385	NaO₂	Sodium superoxide
386	NCO	isocyanato radical	²Π	C_∞v
387	N₂O	Nitrous oxide	¹Σ	C_∞v
388	CO₂	Carbon dioxide	¹Σ_g	D_∞h
389	OCS	Carbonyl sulfide	¹Σ	C_∞v
390	CS₂	Carbon disulfide	¹Σ_g	D_∞h
391	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
392	OCSe	Carbonyl selenide	¹Σ	C_∞v
393	SCSe	Carbon sulfide selenide
394	NO₂	Nitrogen dioxide	²A₁	C_2v
395	NSO	sulfinyl amidogen
396	SNO	Nitrogen oxide sulfide
397	SO₂	Sulfur dioxide	¹A₁	C_2v
398	SSO	Disulfur monoxide	¹A^'	C_s
399	S₃	Sulfur trimer	¹A₁	C_2v
400	S₃	Sulfur trimer
401	SeO₂	Selenium dioxide	¹A₁	C_2v
402	HCCO	ketenyl radical	²Π	C_∞v
403	HCCO	ketenyl radical	²A^"	C_s
404	HCNO	fulminic acid	¹Σ	C_∞v
405	HNCS	Isothiocyanic acid
406	HSCN	thiocyanic acid	¹A^'	C_s
407	HOCO	Hydrocarboxyl radical	¹A^'	cis
408	HOCO	Hydrocarboxyl radical	¹A^'	trans
409	O₃H⁺	protonated ozone	¹A^'	C_s
410	O₃H⁺	protonated ozone
411	C₂H₂O	Oxirene	¹A₁	C_2v
412	CH₂CO	Ketene	¹A₁	C_2v
413	CH₂CS	Thioketene
414	Be(OH)₂	Beryllium hydroxide
415	Be(OH)₂	Beryllium hydroxide
416	H₂COO	Dioxymethyl radical	²A^'	C_s
417	H₂COO⁺	dioxymethyl cation	²A^'	C_s
418	HCOOH	Formic acid	¹A^'	C_s
419	HCOOH	Formic acid
420	BH₃CO	Borane carbonyl	¹A₁	C_3v
421	CH₂COH⁺	ketene, protonated
422	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
423	CHSNH₂	thioformamide
424	NHCHSH	Methanimidothioic acid
425	C₂H₄O	Ethylene oxide	¹A₁	C_2v
426	C₂H₄O⁺	ethylene oxide cation
427	CH₃CHO	Acetaldehyde	¹A^'	C_s
428	CH₃CHO⁺	acetaldehyde cation
429	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
430	C₂H₄S	Thiirane	¹A₁	C_2v
431	CH₂CHSH	Ethenethiol
432	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
433	NH₂CHOH⁺	Formamide, O-protonated
434	CH₃SSH	Hydrogen methyl disulfide
435	HSCH₂SH	Methanedithiol
436	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
437	NH₂CH₂OH	aminomethanol
438	CH₃CH₂OH	Ethanol	¹A^'	C_s
439	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
440	CH₃CH₂SH	ethanethiol	¹A^'	C_s
441	CH₃CH₂SH	ethanethiol	¹A	C₁
442	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
443	CH₃SCH₃⁺	dimethyl sulfide cation
444	CNF	iso cyanogen fluoride	¹Σ	C_∞v
445	BrCN	Cyanogen bromide	¹Σ	C_∞v
446	FBO	Boron monofluoride monoxide
447	BeBr₂	Beryllium bromide
448	CaBr₂	Calcium dibromide
449	BF₂	Boron difluoride radical	²A₁	C_2v
450	FNO	Nitrosyl fluoride	¹A^'	C_s
451	ClNO	Nitrosyl chloride	¹A^'	C_s
452	FSN	Thiazyl fluoride	¹A^'	C_s
453	OPCl	Phosphorus oxychloride
454	CF₂	Difluoromethylene	¹A₁	D_∞h
455	CFCl	chlorofluoromethylene	¹A^'	C_s
456	SiF₂	Silicon difluoride	¹A₁	C_2v
457	GeCl₂	Germanium dichloride	¹A₁	C_2v
458	CBr₂	dibromomethylene	¹A₁	C_2v
459	CBr₂	dibromomethylene	³B₁	C_2v
460	FOO⁺	Fluorine dioxide cation
461	OClO	Chlorine dioxide	²B₁	D_∞h
462	OClO^-	Chlorine dioxide anion	¹A^'	C_s
463	BrOO	Bromine dioxide
464	OBrO	Bromine dioxide radical	²B₁	C_2v
465	PF₂	Phosphorus difluoride
466	PF₂⁺	Phosphorus difluoride cation
467	FClO	chlorosyl fluoride	¹A^'	C_s
468	ClOF	Chlorine hypofluorite	¹A^'	C_s
469	SF₂	sulfur difluoride	¹A₁	C_2v
470	SeF₂	Selenium difluoride
471	SeCl₂	Selenium Dichloride
472	SBr₂	Sulfur dibromide
473	SeBr₂	Selenium dibromide
474	Br₃^-	tribromide anion
475	SFCl	Sulfur chloride fluoride
476	HCCF	Fluoroacetylene	¹Σ	C_∞v
477	HCCBr	bromoacetylene	¹Σ	C_∞v
478	CHF₂	difluoromethyl radical	²A	C_s
479	CHF₂⁺	difluoromethyl cation
480	CHFCl	Chlorofluoromethyl radical
481	CHFCl⁺	Chlorofluoromethyl cation
482	CHCl₂⁺	dichloromethyl cation
483	CHBr₂	dibromomethyl radical
484	NHF₂	difluoramine
485	NHCl₂	dichloroamine
486	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
487	SiH₂F₂	difluorosilane
488	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
489	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
490	CH₂Br₂	dibromomethane	¹A₁	C_2v
491	CH₃MgBr	Methyl Magnesium Bromide
492	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
493	CH₂FOH	fluoromethanol
494	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
495	CHClCH₃	1-chloroethyl radical	²A	C₁
496	C₂H₅Br	Ethyl bromide	¹A^'	C_s
497	C₄	Carbon tetramer	³Σ_g	D_∞h
498	C₄	Carbon tetramer
499	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
500	C₄H₄	Tetrahedrane

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Magnesium atom

¹S

K_h

MgH

magnesium monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

Boron atom

²P

K_h

Aluminum atom

²P

K_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

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

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

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

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

AsH₄⁺

Arsonium

NH₄

Ammonium radical

PH₄

Phosphoranyl radical

Oxygen atom

³S

K_h

Sulfur atom

³P

K_h

Sulfur atom

Selenium atom

³P

K_h

Se^-

Selenium atom anion

²P

K_h

Se⁺

Selenium atom cation

⁴S

K_h

Hydroxyl radical

²Π

C_∞v

OH⁺

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

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 cation

²B₁

C_2v

H₂Se

Hydrogen selenide

¹A₁

C_2v

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

H₃S⁺

Sulfonium cation

¹A₁

C_3v

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

Fluorine atom

²P

K_h

Chlorine atom

²P

K_h

Bromine atom

²P

K_h

Br^-

Bromine atom anion

¹S

K_h

100

Br⁺

Bromine atom cation

³P

K_h

101

Hydrogen fluoride

¹Σ

C_∞v

102

HF^-

hydrogen fluoride anion

²Σ

C_∞v

103

HF⁺

hydrogen fluoride cation

²Π

C_∞v

104

HCl

Hydrogen chloride

¹Σ

C_∞v

105

HCl^-

hydrogen chloride anion

²Σ

C_∞v

106

HCl⁺

hydrogen chloride cation

²Π

C_∞v

107

HBr

hydrogen bromide

¹Σ

C_∞v

108

HBr^-

hydrogen bromide anion

²Σ

C_∞v

109

HBr⁺

hydrogen bromide cation

²Π

C_∞v

110

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

111

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

112

Neon atom

¹S

K_h

113

Neon atom

114

Krypton atom

¹S

K_h

115

Kr⁺

Krypton cation

²P

K_h

116

HeLi⁺

Helium Lithium cation

117

ArH⁺

Argon hydride cation

¹Σ

C_∞v

118

KrH⁺

Protonated Krypton

¹Σ

C_∞v

119

NaLi

lithium sodium

¹Σ

C_∞v

120

Na₂

Sodium diatomic

¹Σ_g

D_∞h

121

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

122

LiAl

Lithium Aluminum

123

HBBH

Diborane(2)

³Σ_G

D_∞h

124

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

125

B₂H₆

Diborane

¹A_g

D_2h

126

B₂H₆⁺

Diborane cation

127

CaC

Calcium monocarbide

128

BSi

Boron silicide

⁴Σ

C_∞v

129

BSi

Boron silicide

²Σ

C_∞v

130

GeC

Germanium monocarbide

¹Σ

C_∞v

131

SiGe

Silicon Germanium

132

C₂H^-

Ethynyl anion

¹Σ

C_∞v

133

C₂H₂

Acetylene

¹Σ_g

D_∞h

134

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

135

C₂H₂⁺

acetylene cation

136

H₂CC^-

vinylidene anion

137

HCCH^-

acetylene anion

138

HCCH^-

acetylene anion

139

Si₂H₂

disilyne

140

Si₂H₂

disilyne

141

Si₂H₂

disilyne

142

Si₂H₂

disilyne

143

CH₃Li

methyl lithium

¹A₁

C_3v

144

C₂H₃

vinyl

²A^'

C_s

145

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

146

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

147

C₂H₄

Ethylene

¹A_g

D_2h

148

C₂H₄⁺

Ethylene cation

²B₃

D₂

149

Si₂H₄

Disilene

150

Si₂H₄

Disilene

151

Si₂H₄

Disilene

152

C₂H₅

Ethyl radical

²A^'

C_s

153

C₂H₆

Ethane

¹A_1g

D_3d

154

Si₂H₆

disilane

¹E_u

D_3d

155

LiN

Lithium Nitride

³Σ

C_∞v

156

LiP

Lithium monophosphide

157

LiP

Lithium monophosphide

158

MgN

Magnesium Nitride

159

MgN

Magnesium Nitride

160

GaAs

Gallium arsenide

³Π

161

GaAs

Gallium arsenide

¹Σ

162

Cyano radical

²Σ

C_∞v

163

SiP

Silicon monophosphide

²Π

C_∞v

164

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

165

N₂

Nitrogen diatomic

166

Phosphorus mononitride

¹Σ

C_∞v

167

HCN

Hydrogen cyanide

¹Σ

C_∞v

168

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

169

HNC⁺

hydrogen isocyanide cation

170

HCP⁺

Phosphaethyne cation

171

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

172

LiNH₂

lithium amide

173

HBNH

Boranimine

¹Σ

C_∞v

174

H₂NN

Isodiazene

175

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

176

CH₂NH

Methanimine

¹A^'

C_s

177

CH₂NH⁺

Methanimine cation

178

CHNH₂

aminomethylene

179

CHNH₂⁺

Aminocarbene cation

180

BH₂NH₂

Boranamine

181

N₂H₄

Hydrazine

¹A

C₂

182

CH₃NH₂

methyl amine

¹A^'

C_s

183

SiH₃NH₂

Silane, amino

184

BH₃PH₃

borane phosphine

185

BH₃NH₃

borane ammonia

¹A₁

C_3v

186

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

187

N₂H₇⁺

ammonia ammonium dimer

188

LiSe

Lithium monoselenide

189

CaO

Calcium monoxide

¹Σ

C_∞v

190

CaS

Calcium sulfide

¹Σ

C_∞v

191

boron monoxide

²Σ

C_∞v

192

GaS

Gallium monosulfide

193

Carbon monoxide

¹Σ

C_∞v

194

CO^-

carbon monoxide anion

²Π

C_∞v

195

CO⁺

carbon monoxide cation

²Σ

C_∞v

196

SiO

Silicon monoxide

¹Σ

C_∞v

197

SiS

silicon monosulfide

¹Σ

C_∞v

198

CSe

Carbon monoselenide

¹Σ

C_∞v

199

GeO

Germanium monoxide

¹Σ

C_∞v

200

SiSe

Silicon Monoselenide

201

SiSe⁺

Silicon Monoselenide cation

202

GeSe

Germanium monoselenide

203

Nitric oxide

²Π

C_∞v

204

NO^-

nitric oxide anion

³Σ

C_∞v

205

NO⁺

nitric oxide cation

¹Σ

C_∞v

206

Phosphorus monoxide

²Π

C_∞v

207

phosphorus sulfide

²Σ

C_∞v

208

NSe

Nitrogen monoselenide

²Π

C_∞v

209

AsS

Arsenic monosulfide

²Π

C_∞v

210

PSe

Phosphorus monoselenide

²Π

C_∞v

211

AsSe

Arsenic monoselenide

²Π

C_∞v

212

O₂

Oxygen diatomic

³Σ_g

D_∞h

213

O₂^--

dioxygen dianion

214

Sulfur monoxide

³Σ

C_∞v

215

Sulfur monoxide

¹Σ

C_∞v

216

SO⁺

sulfur monoxide cation

²Π

C_∞v

217

S₂

Sulfur diatomic

³Σ_g

D_∞h

218

SeO

Selenium monoxide

³Σ

C_∞v

219

Se₂

Selenium diatomic

³Σ_g

D_∞h

220

LiOH

lithium hydroxide

¹Σ

C_∞v

221

KOH

Potassium hydroxide

¹Σ

C_∞v

222

BeOH

beryllium monohydroxide

²A^'

C_s

223

HBO

Boron hydride oxide

¹Σ

C_∞v

224

HBS

hydrogen boron sulfide

¹Σ

C_∞v

225

COH

Hydroxymethylidyne

226

HCO

Formyl radical

²A^'

C_s

227

HCO^-

formyl anion

¹A^'

C_s

228

HCO⁺

Formyl cation

¹Σ

C_∞v

229

HNO

Nitrosyl hydride

¹A^'

C_s

230

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

231

HSO⁺

Sulfur Monoxide, S-protonated

232

SOH

Sulfur Hydroxide

233

SOH⁺

Sulfur Monoxide, protonated

234

H₂CO

Formaldehyde

¹A₁

C_2v

235

H₂CO^-

formaldehyde anion

²A^'

C_s

236

H₂CO^-

formaldehyde anion

237

H₂CO⁺

formaldehyde cation

²B₂

C_2v

238

H₂CS

Thioformaldehyde

¹A₁

C_2v

239

H₂CS^-

thioformaldehyde anion

240

H₂CS^-

thioformaldehyde anion

241

H₂CSe

Selenoformaldehyde

242

H₂O₂

Hydrogen peroxide

¹A

C₂

243

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

244

H₂OO

water oxide

245

HOSH

hydrogen thioperoxide

246

H₂Se₂

hydrogen diselenide

247

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

248

CH₃O^-

methoxy anion

¹A₁

C_3v

249

NH₂OH

hydroxylamine

¹A^'

C_s

250

NH₂OH⁺

Hydroxylamine cation

251

NH₂SH

Thiohydroxylamine

252

NH₂SH

Thiohydroxylamine

253

NH₃S

sulfidoazane

254

CH₃OH

Methyl alcohol

¹A^'

C_s

255

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

256

CH₃SH

Methanethiol

¹A^'

C_s

257

SiH₃OH

silanol

258

NH₂OH₂⁺

protonated hydroxylamine

259

NH₃OH⁺

N-protonated hydroxylamine

260

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

261

LiF

lithium fluoride

¹Σ

C_∞v

262

LiCl

lithium chloride

¹Σ

C_∞v

263

NaF⁺

sodium fluoride cation

²Σ

C_∞v

264

LiBr

Lithium Bromide

¹Σ

C_∞v

265

LiF⁺

lithium fluoride cation

²Π

C_∞v

266

CaBr

Calcium monobromide

267

Boron monofluoride

¹Σ

C_∞v

268

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

269

GaF

Gallium monofluoride

¹Σ

C_∞v

270

AlBr

Aluminum monobromide

271

GaCl

Gallium monochloride

¹Σ_G

C_∞v

272

GaBr

Gallium monobromide

273

Fluoromethylidyne

²Π

C_∞v

274

SiCl

Clorosilylidyne

²Π

C_∞v

275

CBr

Carbon monobromide

²Π

C_∞v

276

GeF

Germanium monofluoride

²Π

C_∞v

277

GeCl

Germanium monochloride

²Π

C_∞v

278

GeCl⁺

Germanium monochloride cation

279

SiBr

Silicon monobromide

²Π

C_∞v

280

SiBr⁺

Silicon monobromide cation

281

NCl

nitrogen monochloride

³Σ

C_∞v

282

PBr

Phosphorus monobromide

283

ClO

Monochlorine monoxide

²Π

C_∞v

284

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

285

Monosulfur monofluoride

²Π

C_∞v

286

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

287

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

288

BrO

Bromine monoxide

²Π

C_∞v

289

BrO⁺

Bromine monoxide cation

290

SBr

Sulfur monobromide radical

291

SBr⁺

Sulfur monobromide cation

292

SeBr

Selenium monobromide

293

BrCl

Bromine monochloride

¹Σ

C_∞v

294

F₂

Fluorine diatomic

¹Σ_g

D_∞h

295

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

296

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

297

ClF⁺

clorine monofluoride cation

²Π

C_∞v

298

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

299

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

300

BrF

Bromine monofluoride

¹Σ

C_∞v

301

Br₂

Bromine diatomic

¹Σ_g

D_∞h

302

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

303

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

304

HCF

Fluoromethylene

¹A^'

C_s

305

HCF

Fluoromethylene

³A^"

C_s

306

HSiF

fluorosilylene

307

HSiCl

Chlorosilylene

308

HSiBr

monobromosilylene

309

HOF

Hypofluorous acid

¹A^'

C_s

310

HOCl

hypochlorous acid

¹A^'

C_s

311

HOCl⁺

hypochlorous acid cation

312

F₂H⁺

Fluorine, protonated

¹A^'

C_s

313

ClFH⁺

Chlorine fluoride, F-protonated

314

FClH⁺

Chlorine fluoride, Cl-protonated

315

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

316

CH₂Br

bromomethyl radical

317

CH₂F

fluoromethyl radical

²A

C_s

318

CH₂F⁺

fluoromethyl cation

319

CH₂Cl⁺

chloromethyl cation

320

CH₂Cl

chloromethyl radical

²A^'

C_s

321

CH₂Cl

chloromethyl radical

²B₁

C_2v

322

NH₂Cl

chloramine

¹A^'

C_s

323

CH₃F⁺

methyl fluoride cation

324

CH₃F

Methyl fluoride

¹A₁

C_3v

325

CH₃Cl

Methyl chloride

¹A₁

C_3v

326

CH₃Cl⁺

Methyl chloride cation

327

SiH₃F

monofluorosilane

¹A₁

C_3v

328

SiH₃Cl

chlorosilane

¹A₁

C₁

329

CH₃Br

methyl bromide

¹A₁

C_3v

330

GeH₃F

monofluorogermane

331

GeH₃Cl

monochlorogermane

332

NH₃Cl⁺

protonated monochloroammonia

333

CH₃ClH⁺

methyl chloride, protonated

334

NH₄Cl

Ammonium chloride

335

LiNe⁺

Lithium Neon cation

336

Ar₂

Argon diatomic

¹S_g

D_∞h

337

C₃

carbon trimer

¹Σ_g

D_∞h

338

C₃

carbon trimer

¹A₁

C_2v

339

SiC₂

Silicon dicarbide

340

C₃H₄

cyclopropene

¹A₁

C_2v

341

CH₂CCH₂

allene

¹A₁

D_2d

342

CH₃CCH

propyne

¹A^'

C_3v

343

C₃H₅

Allyl radical

²A₂

C_2v

344

C₃H₆

Cyclopropane

¹A₁^'

D_3h

345

CH₂CHCH₃

Propene

¹A^'

C_s

346

C₃H₇

n-Propyl radical

²A^"

C₁

347

CH₃CHCH₃

Isopropyl radical

²A

C₂

348

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

349

C₃H₈

Propane

¹A₁

C_2v

350

Si₃H₈

trisilane

351

LiCN

lithium cyanide

¹Σ

C*V LiCN

352

KCN

Potassium cyanide

¹Σ

C_∞v

353

KCN

Potassium cyanide

¹Σ

C_∞v

354

KCN

Potassium cyanide

¹A^'

C_s

355

ZnCN

Zinc monocyanide

²Σ

C_∞v

356

ZnNC

Zinc isocyanide

²Σ

C_∞v

357

AlCN

Aluminum monocyanide

358

AlNC

Aluminum isocyanide

359

CNN

Diazocarbene

360

N₃

azide radical

²Π_g

D_∞h

361

HN₃

hydrogen azide

¹A^'

C_s

362

HN₃⁺

Hydrazoic acid cation

363

HNCNH

diiminomethane

¹A

C₂

364

HNNNH⁺

1,2-Triazadienium

365

NH₂NN⁺

hydrazoic acid, protonated

366

CH₃CN

Acetonitrile

¹A₁

C_3v

367

CH₃CN^-

acetonitrile anion

²E

C_3v

368

CH₃CN^-

acetonitrile anion

²A^'

C_s

369

CHNCH₂

2H-Azirine

370

CHNHCH

1H-Azirine

371

H₂CCNH

Ethenimine

372

H₂CNCH

methyleneaminomethylene

373

HCCNH₂

Ethynamine

374

HCNCH₂⁺

2H-Azirine cation

375

NH₂CNH⁺

cyanamide, cn protonated

376

NH₃CN⁺

cyanamide, amine protonated

377

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

378

CH₃CH₂NH₂

Ethylamine

379

Li₂O

dilithium oxide

¹Σ_g

D_∞h

380

Na₂O

disodium monoxide

¹Σ_g

Linear

381

Na₂O

disodium monoxide

¹A₁

C_2v

382

Na₂S

Sodium sulfide

383

Na₂S

Sodium sulfide

384

LiO₂

Lithium dioxide

385

NaO₂

Sodium superoxide

386

NCO

isocyanato radical

²Π

C_∞v

387

N₂O

Nitrous oxide

¹Σ

C_∞v

388

CO₂

Carbon dioxide

¹Σ_g

D_∞h

389

OCS

Carbonyl sulfide

¹Σ

C_∞v

390

CS₂

Carbon disulfide

¹Σ_g

D_∞h

391

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

392

OCSe

Carbonyl selenide

¹Σ

C_∞v

393

SCSe

Carbon sulfide selenide

394

NO₂

Nitrogen dioxide

²A₁

C_2v

395

NSO

sulfinyl amidogen

396

SNO

Nitrogen oxide sulfide

397

SO₂

Sulfur dioxide

¹A₁

C_2v

398

SSO

Disulfur monoxide

¹A^'

C_s

399

S₃

Sulfur trimer

¹A₁

C_2v

400

S₃

Sulfur trimer

401

SeO₂

Selenium dioxide

¹A₁

C_2v

402

HCCO

ketenyl radical

²Π

C_∞v

403

HCCO

ketenyl radical

²A^"

C_s

404

HCNO

fulminic acid

¹Σ

C_∞v

405

HNCS

Isothiocyanic acid

406

HSCN

thiocyanic acid

¹A^'

C_s

407

HOCO

Hydrocarboxyl radical

¹A^'

cis

408

HOCO

Hydrocarboxyl radical

¹A^'

trans

409

O₃H⁺

protonated ozone

¹A^'

C_s

410

O₃H⁺

protonated ozone

411

C₂H₂O

Oxirene

¹A₁

C_2v

412

CH₂CO

Ketene

¹A₁

C_2v

413

CH₂CS

Thioketene

414

Be(OH)₂

Beryllium hydroxide

415

Be(OH)₂

Beryllium hydroxide

416

H₂COO

Dioxymethyl radical

²A^'

C_s

417

H₂COO⁺

dioxymethyl cation

²A^'

C_s

418

HCOOH

Formic acid

¹A^'

C_s

419

HCOOH

Formic acid

420

BH₃CO

Borane carbonyl

¹A₁

C_3v

421

CH₂COH⁺

ketene, protonated

422

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

423

CHSNH₂

thioformamide

424

NHCHSH

Methanimidothioic acid

425

C₂H₄O

Ethylene oxide

¹A₁

C_2v

426

C₂H₄O⁺

ethylene oxide cation

427

CH₃CHO

Acetaldehyde

¹A^'

C_s

428

CH₃CHO⁺

acetaldehyde cation

429

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

430

C₂H₄S

Thiirane

¹A₁

C_2v

431

CH₂CHSH

Ethenethiol

432

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

433

NH₂CHOH⁺

Formamide, O-protonated

434

CH₃SSH

Hydrogen methyl disulfide

435

HSCH₂SH

Methanedithiol

436

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

437

NH₂CH₂OH

aminomethanol

438

CH₃CH₂OH

Ethanol

¹A^'

C_s

439

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

440

CH₃CH₂SH

ethanethiol

¹A^'

C_s

441

CH₃CH₂SH

ethanethiol

¹A

C₁

442

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

443

CH₃SCH₃⁺

dimethyl sulfide cation

444

CNF

iso cyanogen fluoride

¹Σ

C_∞v

445

BrCN

Cyanogen bromide

¹Σ

C_∞v

446

FBO

Boron monofluoride monoxide

447

BeBr₂

Beryllium bromide

448

CaBr₂

Calcium dibromide

449

BF₂

Boron difluoride radical

²A₁

C_2v

450

FNO

Nitrosyl fluoride

¹A^'

C_s

451

ClNO

Nitrosyl chloride

¹A^'

C_s

452

FSN

Thiazyl fluoride

¹A^'

C_s

453

OPCl

Phosphorus oxychloride

454

CF₂

Difluoromethylene

¹A₁

D_∞h

455

CFCl

chlorofluoromethylene

¹A^'

C_s

456

SiF₂

Silicon difluoride

¹A₁

C_2v

457

GeCl₂

Germanium dichloride

¹A₁

C_2v

458

CBr₂

dibromomethylene

¹A₁

C_2v

459

CBr₂

dibromomethylene

³B₁

C_2v

460

FOO⁺

Fluorine dioxide cation

461

OClO

Chlorine dioxide

²B₁

D_∞h

462

OClO^-

Chlorine dioxide anion

¹A^'

C_s

463

BrOO

Bromine dioxide

464

OBrO

Bromine dioxide radical

²B₁

C_2v

465

PF₂

Phosphorus difluoride

466

PF₂⁺

Phosphorus difluoride cation

467

FClO

chlorosyl fluoride

¹A^'

C_s

468

ClOF

Chlorine hypofluorite

¹A^'

C_s

469

SF₂

sulfur difluoride

¹A₁

C_2v

470

SeF₂

Selenium difluoride

471

SeCl₂

Selenium Dichloride

472

SBr₂

Sulfur dibromide

473

SeBr₂

Selenium dibromide

474

Br₃^-

tribromide anion

475

SFCl

Sulfur chloride fluoride

476

HCCF

Fluoroacetylene

¹Σ

C_∞v

477

HCCBr

bromoacetylene

¹Σ

C_∞v

478

CHF₂

difluoromethyl radical

²A

C_s

479

CHF₂⁺

difluoromethyl cation

480

CHFCl

Chlorofluoromethyl radical

481

CHFCl⁺

Chlorofluoromethyl cation

482

CHCl₂⁺

dichloromethyl cation

483

CHBr₂

dibromomethyl radical

484

NHF₂

difluoramine

485

NHCl₂

dichloroamine

486

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

487

SiH₂F₂

difluorosilane

488

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

489

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

490

CH₂Br₂

dibromomethane

¹A₁

C_2v

491

CH₃MgBr

Methyl Magnesium Bromide

492

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

493

CH₂FOH

fluoromethanol

494

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

495

CHClCH₃

1-chloroethyl radical

²A

C₁

496

C₂H₅Br

Ethyl bromide

¹A^'

C_s

497

C₄

Carbon tetramer

³Σ_g

D_∞h

498

C₄

Carbon tetramer

499

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

500

C₄H₄

Tetrahedrane

501

C₄H₆

1-Methylcyclopropene

¹A

C₁

502

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

503

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

504

As₄

Arsenic tetramer

¹A₁

T_d

505

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

506

H₂CNCN

cyanamide, methylene

507

HNCCNH

Ethenediimine

508

C₂H₅CN

ethyl cyanide

¹A^'

C_s

509

H₂NCHCHNH₂

diaminoethylene

510

CH₇N₃

triaminomethane

511

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

512

N(SiH₃)₃

trisilylamine

513

K₂O₂

dipotassium dioxide

514

ONNO

NO dimer

¹A_g

trans C2H

515

ONNO

NO dimer

¹A₁

cis C2V

516

S₂N₂

Disulfur dinitride

¹A_G

D_2h

517

CS₃^--

Carbonotrithioate

518

SO₃

Sulfur trioxide

¹A₁^'

D_3h

519

SO₃^--

Sulfate dianion

520

S₄

Sulfur tetramer

521

S₄

Sulfur tetramer

522

S₄

Sulfur tetramer

523

HNO₃

Nitric acid

¹A^'

C_s

524

C₃H₂O

Propadienal

525

C₃H₂O

Propadienal

526

C₂H₂O₂

Ethanedial

¹A_g

C_2h

527

C₂H₃NO

Nitrosoethylene

528

CH₃NCO

methylisocyante

529

HOCH₂CN

cyanomethanol

530

CH₃NO₂

Methane, nitro-

¹A^'

C_s

531

H₃AlO₃

Aluminum hydroxide

532

CH₂CHCHO

Acrolein

¹A^'

C_s

533

CH₂CHCHO

Acrolein

534

CH₂C(OH)NH₂

1-amino vinyl alchohol

535

CH₃C(OH)=NH

Ethaninidic acid

536

CH₃CSNH₂

Ethanethioamide

537

C₃H₆O

Acetone enol

¹A^'

C_s

538

CH₃CH₂CHO

Propanal

¹A^'

C_s

539

CH₃COCH₃

Acetone

¹A₁

C_2v

540

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

541

C₃H₇OH

1-Propanol

542

Li₂F₂

Lithium fluoride dimer

543

CF₂O

Carbonic difluoride

¹A₁

C_2v

544

CF₂O⁺

Carbonic difluoride cation

545

BF₃⁺

boron trifluoride cation

546

BClF₂

Chlorodifluoroborane

547

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

548

BCl₃⁺

Boron Trichloride cation

549

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

550

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

551

CF₂Cl

difluorochloromethyl radical

552

CFCl₂

dichlorofluoromethyl radical

553

CBr₃

tribromomethyl radical

554

ClO₂F

Chloryl fluoride

¹A^'

C_s

555

SSCl₂

Thiothionyl chloride

556

NF₃

Nitrogen trifluoride

¹A₁

C_3v

557

NCl₃

nitrogen trichloride

¹A₁

C_3v

558

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

559

HClO₃

Chloric Acid

¹A^'

C_s

560

HClO₃

Chloric Acid

¹A

C₁

561

CHF₃

Methane, trifluoro-

¹A₁

C_3v

562

SiHF₃

trifluorosilane

563

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

564

CHFClBr

fluorochlorobromomethane

¹A

C₁

565

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

566

CHBr₂F

dibromofluoromethane

567

AsF₃H⁺

Arsenic trifluoride, protonated

568

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

569

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

570

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

571

CHBrCHBr

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

572

CHBrCHBr

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

573

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

574

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

575

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

576

CH₂BrCH₂Cl

1-bromo-2-chloroethane

577

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

578

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

579

CH₂CHCH₂F

Allyl Fluoride

580

CH₂CHCH₂F

Allyl Fluoride

581

CH₃CHCHF

trans-1-Fluoro-1-propene

582

CH₂FCH₂OH

2-fluoroethanol

583

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

584

CH₂FCH₂CH₃

1-Fluoropropane

585

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

586

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

587

B₅H₉

pentaborane9

588

C₅H₄

pentatetraene

589

C₅H₆

Propellane

¹A₁

D_3h

590

C₅H₈

Bicyclo[1.1.1]pentane

591

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

592

C₄H₅N

Pyrrole

¹A₁

C_2v

593

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

594

B₂O₃

diboron trioxide

595

B₂O₃

diboron trioxide

596

CHOOCHO

diformyl ether

597

C₃H₃NO

Isoxazole

¹A^'

C_s

598

C₃H₃NS

Thiazole

599

C₄H₄O

Furan

¹A₁

C₂

600

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

601

C₄H₄Se

selenophene

602

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

603

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

604

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

605

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

606

C₄H₁₀O

Methyl propyl ether

¹A

C₁

607

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

608

C₄H₉SH

1-Butanethiol

609

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

610

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

611

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

612

GeF₄

Germanium tetrafluoride

¹A₁

T_d

613

CCl₄

Carbon tetrachloride

¹A₁

T_d

614

CBrCl₂F

bromodichlorofluoromethane

615

CBr₂ClF

dibromochlorofluoromethane

616

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

617

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

618

CBr₄

Carbon tetrabromide

¹A₁

T_d

619

GeBr₄

Germanium tetrabromide

620

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

621

SeF₄

Selenium tetrafluoride

622

SCl₄

Sulfur tetrachloride

623

CH₂ClCCCl

1,3-dichloropropyne

624

CHCl₂CCH

3,3-dichloropropyne

625

CHCl₂CHO

dichloroacetaldehyde

626

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

627

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

628

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

629

CH₂FCH₂CH₂F

1,3-difluoropropane

630

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

631

C₂H₂N₂O

Furazan

632

C₆H₆

Prismane

633

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

634

C₆H₆

Benzene

¹A_1g

D_6h

635

C₆H₆

Benzvalene

¹A₁

C_2v

636

C₆H₆

Dewar Benzene

637

N₃P₃

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

638

C₃H₂O₃

vinylene carbonate

639

C₅H₆O

2H-Pyran

640

C₅H₆O

Pentadienal

641

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

642

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

643

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

644

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

645

C₄F₂

difluorobutadiyne

646

C₂ClF₃

Ethene, chlorotrifluoro-

647

C₂Br₄

tetrabromoethene

648

SiF₅^-

silicon pentafluoride anion

649

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

650

CHCl₂CHCl₂

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

651

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

652

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

653

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

654

CH(CN)₃

tricyanomethane

655

HN=C=C(CN)₂

Dicyanoketenimine

656

C₅H₄O₂

furfural

¹A^'

OCCO cis

657

C₅H₄O₂

furfural

¹A^'

OCCO trans

658

C₆H₁₂O

Oxepane

659

F₂CCCF₂

tetrafluoroallene

660

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

661

C₈H₈

cubane

¹A_1G

O_h

662

S₄N₄

Tetrasulfur tetranitride

663

C₆H₅CHO

benzaldehyde

¹A^'

C_s

664

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

665

C₆H₄Cl₂

1,4-dichlorobenzene

666

C₆H₅NO

nitrosobenzene

¹A^'

C_s

667

C₃F₆

hexafluoropropene

668

C₈H₁₈O

1-Octanol

669

C₁₀H₁₀

bullvalene

670

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

671

C₁₃H₁₀

Fluorene

672

C₁₄H₁₄

Bibenzyl

¹A

C₂

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 anion	h-
5	H⁺	Hydrogen atom cation	h+
6	D₂	Deuterium diatomic	d2
7	H₂^-	hydrogen diatomic anion	h2-
8	H₂⁺	Hydrogen cation	h2+
9	HD	Deuterium hydride	hd
10	H₃⁺	hydrogen trimer cation	h3+
11	He^-	Helium atom anion	he-
12	HeH	Helium hydride	heh
13	Li^-	Lithium atom anion	li-
14	Li⁺	Lithium atom cation	li+
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 anion	lih-
23	LiH⁺	lithium hydride cation	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 anion	be-
30	Be⁺	Beryllium atom cation	be+
31	Mg^-	Magnesium atom anion	mg-
32	Mg⁺	Magnesium atom cation	mg+
33	Ca	Calcium atom	ca
34	Ca^-	Calcium atom anion	ca-
35	Ca⁺	Calcium atom cation	ca+
36	Zn	Zinc atom	zn
37	Zn^-	Zinc atom anion	zn-
38	Zn⁺	Zinc atom cation	zn+
39	BeH	beryllium monohydride	beh
40	BeH^-	berylium monohydride anion	beh-
41	BeH⁺	beryllium monohydride cation	beh+
42	MgH^-	magnesium monohydride anion	mgh-
43	MgH⁺	magnesium monohydride cation	mgh+
44	CaH	Calcium monohydride	cah
45	CaH⁺	Calcium monohydride cation	cah+
46	TiH	Titanium monohydride	tih
47	ZnH	Zinc monohydride	znh
48	BeH₂	beryllium dihydride	beh2
49	MgH₂	magnesium dihydride	mgh2
50	CaH₂	Calcium Hydride	cah2
51	ZnH₂	Zinc hydride	znh2
52	B^-	Boron atom anion	b-
53	B⁺	Boron atom cation	b+
54	Sc	Scandium atom	sc
55	Sc⁺	Scandium cation	sc+
56	BH	Boron monohydride	bh
57	BH^-	boron monohydride anion	bh-
58	BH⁺	boron monohydride cation	bh+
59	AlH	aluminum monohydride	alh
60	AlH^-	aluminum monohydride anion	alh-
61	AlH⁺	aluminum monohydride cation	alh+
62	ScH	Scandium monohydride	sch
63	ScH⁺	Scandium monohydride cation	sch+
64	BH₂	boron dihydride	bh2
65	BH₂^-	boron dihydride anion	bh2-
66	BH₂⁺	Boron dihydride cation	bh2+
67	AlH₂	aluminum dihydride	alh2
68	AlH₂^-	aluminum dihydride anion	alh2-
69	AlH₂⁺	aluminum dihydride cation	alh2+
70	BH₃	boron trihydride	bh3
71	BH₃^-	boron trihydride anion	bh3-
72	AlH₃	aluminum trihydride	alh3
73	AlH₃⁺	aluminum trihydride cation	alh3+
74	ScH₃	Scandium trihydride	sch3
75	GaH₃	Gallium trihydride	gah3
76	BH₄	borohydride	bh4
77	AlH₄^-	Aluminum tetrahydride anion	alh4-
78	C^-	Carbon atom anion	c-
79	C⁺	Carbon atom cation	c+
80	Si⁺	Silicon atom cation	si+
81	Ti	Titanium atom	ti
82	Ti^-	Titanium atom anion	ti-
83	Ti⁺	Titanium atom cation	ti+
84	Sn	Tin atom	sn
85	Sn⁺	Tin cation	sn+
86	CH^-	methylidyne anion	ch-
87	CH⁺	Methylidyne cation	ch+
88	SiH^-	silicon monohydride anion	sih-
89	SiH⁺	silicon monohydride cation	sih+
90	GeH⁺	Germaniun monohyrdide cation	geh+
91	CH₂	Methylene	ch2
92	CH₂⁺	methylene cation	ch2+
93	SiH₂	silicon dihydride	sih2
94	SiH₂^-	silicon dihydride anion	sih2-
95	SiH₂⁺	silicon dihydride cation	sih2+
96	GeH₂^-	germylene anion	geh2-
97	CH₃^-	methyl anion	ch3-
98	CH₃⁺	methyl cation	ch3+
99	SiH₃^-	Silyl anion	sih3-
100	CD₄	methane-d4	cd4
101	CH₂D₂	methane-d2	ch2d2
102	CH₃D	methane-d	ch3d
103	CH₄^-	Methane anion	ch4-
104	CH₄⁺	Methane cation	ch4+
105	CHD₃	methane-d3	chd3
106	SiH₄⁺	Silane cation	sih4+
107	SnH₄	Stannane	snh4
108	N^-	Nitrogen atom anion	n-
109	N⁺	Nitrogen atom cation	n+
110	P^-	Phosphorus atom anion	p-
111	P⁺	Phosphorus atom cation	p+
112	V	Vanadium atom	v
113	Sb	Antimony atom	sb
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	SbH	Antimony monohydride	sbh
121	ND₂	Amidogen-d2	nd2
122	NH₂^-	amino anion	nh2-
123	PH₂	Phosphino radical	ph2
124	PH₂^-	Phosphino anion	ph2-
125	PH₂⁺	Phosphino cation	ph2+
126	AsH₂	Arsenic dihydride	ash2
127	AsH₂⁺	Arsenic dihydride cation	ash2+
128	ND₃	Ammonia-d3	nd3
129	NH₃^-	Ammonia anion	nh3-
130	NH₃⁺	ammonia cation	nh3+
131	SbH₃	Stibine	sbh3
132	NH₄⁺	ammonium cation	nh4+
133	PH₄⁺	phosphonium cation	ph4+
134	O^-	Oxygen atom anion	o-
135	O⁺	Oxygen atom cation	o+
136	S^-	Sulfur atom anion	s-
137	S⁺	Sulfur atom cation	s+
138	Cr	Chromium atom	cr
139	Te	Tellurium atom	te
140	Te⁺	Tellurium atom cation	te+
141	DO	Hydroxyl-d	od
142	OH^-	hydroxide anion	oh-
143	DS	Mercapto-d	ds
144	HS	Mercapto radical	hs
145	TeH	Telluryl radical	teh
146	D₂O	Deuterium oxide	d2o
147	D₂S	Hydrogen sulfide-d2	d2s
148	H₂S^-	Hydrogen sulfide anion	h2s-
149	H₂Te	Hydrogen Telluride	h2te
150	H₃O⁺	hydronium cation	h3o+
151	F^-	Fluorine atom anion	f-
152	F⁺	Fluorine atom cation	f+
153	Cl^-	Chlorine atom anion	cl-
154	Cl⁺	Chlorine atom cation	cl+
155	Mn	Manganese atom	mn
156	I	Iodine atom	iodine
157	I^-	Iodine atom anion	iodine-
158	I⁺	Iodine atom cation	iodine+
159	DF	Hydrofluoric acid-d	df
160	DCl	Hydrochloric acid-d	dcl
161	HI	Hydrogen iodide	hi
162	HI⁺	Hydrogen iodide cation	hi+
163	H₂F⁺	dihydrogen fluoride cation	h2f+
164	H₂I⁺	Iodonium	h2i+
165	Ne^-	Neon atom anion	ne-
166	Ar	Argon atom	ar
167	Ar^-	Argon atom anion	ar-
168	Ar⁺	Argon atom cation	ar+
169	Fe	Iron atom	fe
170	Xe	Xenon atom	xe
171	NeH	neon hydrogen	neh
172	NeH⁺	neon hydrogen cation	neh+
173	XeH⁺	Xenon, protonated	xeh+
174	H₂Ar	H2 Ar dimer	h2ar
175	Co	Cobalt atom	cobalt
176	Ni	Nickel atom	ni
177	Li₂	Lithium diatomic	li2
178	Li₂^-	lithium diatomic anion	li2-
179	Li₂⁺	lithium diatomic cation	li2+
180	NaLi^-	lithium sodium anion	lina-
181	NaLi⁺	lithium sodium cation	lina+
182	LiK	Lithium Potassium	lik
183	Na₂⁺	sodium diatomic cation	na2+
184	NaK	Sodium Potassium	nak
185	NaK⁺	Sodium Potassium diatomic cation	nak+
186	K₂	Potassium diatomic	k2
187	Cu₂	Copper diatomic	cu2
188	LiBe	Lithium Beryllium	libe
189	LiMg	Lithium magnesium	limg
190	NaBe	Sodium Beryllium	nabe
191	NaMg	Sodium Magnesium	namg
192	Be₂	Beryllium diatomic	be2
193	Be₂^-	Beryllium diatomic anion	be2-
194	Be₂⁺	Beryllium diatomic cation	be2+
195	BeMg	Beryllium Magnesium	bemg
196	Mg₂	Magnesium diatomic	mg2
197	Mg₂^-	magnesium diatomic anion	mg2-
198	Mg₂⁺	magnesium diatomic cation	mg2+
199	Ca₂	Calcium diatomic	ca2
200	LiB	Lithium boride	lib
201	NaAl	Sodium aluminum	naal
202	BeB	Beryllium monoboride	beb
203	B₂	Boron diatomic	b2
204	B₂^-	Boron diatomic anion	b2-
205	B₂⁺	Boron diatomic cation	b2+
206	BAl	Boron Aluminum	bal
207	Al₂	Aluminum diatomic	al2
208	Al₂^-	aluminum diatomic anion	al2-
209	Al₂⁺	aluminum diatomic cation	al2+
210	BGa	Boron Gallium	bga
211	AlGa	Aluminum Gallium	alga
212	Ga₂	Gallium diatomic	ga2
213	LiBH₄	Lithium borohydride	libh4
214	HBHHBH	Diborane(4) C2V	hbhhbh
215	Al₂H₆	dialane	al2h6
216	Ga₂H₆	digallane	ga2h6
217	LiC	Lithium Carbide	lic
218	BeC	Beryllium Carbide	bec
219	BC	boron monocarbide	bc
220	BC^-	boron monocarbide anion	bc-
221	BC⁺	boron monocarbide cation	bc+
222	AlC	Aluminum carbide	alc
223	C₂	Carbon diatomic	c2
224	C₂^-	carbon diatomic anion	c2-
225	C₂⁺	carbon diatomic cation	c2+
226	SiC	silicon monocarbide	sic
227	SiC^-	silicon monocarbide anion	sic-
228	SiC⁺	silicon monocarbide cation	sic+
229	Si₂	Silicon diatomic	si2
230	Si₂^-	silcon diatomic anion	si2-
231	Si₂⁺	silcon diatomic cation	si2+
232	Ge₂	Germanium diatomic	ge2
233	C₂H	Ethynyl radical	c2h
234	C₂H⁺	Ethynyl cation	c2h+
235	ZnCH₂	Zinc methylene	znch2
236	CCH₂	vinylidene	vinylidene
237	CuCH₃	monomethyl copper	cuch3
238	ZnCH₃	Zinc monomethyl	znch3
239	CH₂BH	methyleneborane	ch2bh
240	C₂H₃^-	vinyl anion	c2h3-
241	C₂H₄^-	Ethylene anion	c2h4-
242	CH₃CH	methylmethylene	ch3ch
243	CH₂SiH₂	silaethylene	ch2sih2
244	CH₃BH₂	methylborane	ch3bh2
245	C₂H₅^-	Ethyl anion	c2h5-
246	C₂H₅⁺	Ethyl cation	c2h5+
247	C₂H₆⁺	ethane cation	c2h6+
248	CH₃SiH₃	methyl silane	ch3sih3
249	GeH₃CH₃	methyl germane	geh3ch3
250	C₂H₇⁺	Ethane, protonated	c2h7+
251	LiN⁺	Lithium Nitride cation	lin+
252	BeN	Beryllium mononitride	ben
253	BeN^-	Beryllium mononitride anion	ben-
254	BeN⁺	Beryllium mononitride cation	ben+
255	BN^-	boron nitride anion	bn-
256	AlN^-	aluminum mononitride anion	aln-
257	AlN⁺	aluminum mononitride cation	aln+
258	BP	Boron monophosphide	bp
259	AlP	Aluminum monophosphide	alp
260	GaN	Gallium mononitride	gan
261	GaP	Gallium monophosphide	gap
262	BN	boron nitride	bn
263	BN⁺	boron nitride cation	bn+
264	AlN	Aluminum nitride	aln
265	CN^-	cyanide anion	cn-
266	CN⁺	Cyano cation	cn+
267	CP	Carbon monophosphide	cp
268	CP^-	carbon monophosphide anion	cp-
269	CP⁺	carbon monophosphide cation	cp+
270	SiN	Silicon nitride	sin
271	SiN^-	silicon mononitride anion	sin-
272	SiN⁺	silicon mononitride cation	sin+
273	SiP^-	Silicon monophosphide anion	sip-
274	SiP⁺	Silicon monophosphide cation	sip+
275	TiN	Titanium mononitride	tin
276	N₂^-	nitrogen diatomic anion	n2-
277	N₂⁺	diatomic nitrogen cation	n2+
278	PN^-	phosphorus nitride anion	pn-
279	PN⁺	phosphorus nitride cation	pn+
280	P₂	Phosphorus diatomic	p2
281	P₂^-	phosphorus diatomic anion	p2-
282	P₂⁺	phosphorus diatomic cation	p2+
283	AsN	Arsenic mononitride	asn
284	AsP	Arsenic monophosphide	asp
285	SbN	Antimony nitride	sbn
286	As₂	Arsenic diatomic	as2
287	HNB	hydrogen nitrogen boron	hnb
288	HNC	hydrogen isocyanide	hnc
289	HCN^-	Hydrogen cyanide anion	hcn-
290	HCP	Phosphaethyne	hcp
291	NNH	Dinitrogen monohydride	nnh
292	HPO	Hydrogen phosphorus oxide	hpo
293	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
294	CNH₂	Aminomethylidyne radical	cnh2
295	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
296	H₂CN	Dihydrogen cyanide radical	h2cn
297	H₂CN⁺	hydrocyanonium cation	h2cn+
298	HCNH	methyleneazane	hcnh
299	HCNH⁺	N-protonated HCN	hcnh+
300	N₂H₂	(E)-diazene	n2h2
301	N₂H₂	(Z)-Diazene	n2h2z
302	CH₂PH	Phosphaethene	ch3p
303	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
304	N₂H₄⁺	hydrazine cation	n2h4+
305	P₂H₄	Diphosphine	p2h4
306	CH₃NH₂⁺	methyl amine cation	ch3nh2+
307	CH₃PH₂	Methyl phosphine	ch3ph2
308	N₂H₅⁺	protonated hydrazine	n2h5+
309	CH₃NH₃⁺	protonated methylamine	ch3nh3+
310	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
311	NH₃NH₃	Ammonia Dimer	nh3nh3
312	LiO	lithium oxide	lio
313	LiO^-	lithium oxide anion	lio-
314	LiO⁺	lithium oxide cation	lio+
315	LiS	Lithium monosulfide	lis
316	LiS⁺	Lithium sulfide cation	lis+
317	NaO	sodium monoxide	nao
318	NaO^-	sodium oxide anion	nao-
319	NaO⁺	sodium oxide cation	nao+
320	KO	Potassium monoxide	ko
321	KO⁺	Potassium monoxide cation	ko+
322	NaS	Sodium sulfide	nas
323	CuO	Copper Monoxide	cuo
324	BeO	beryllium oxide	beo
325	BeO^-	Beryllium monoxide anion	beo-
326	BeO⁺	Beryllium monoxide cation	beo+
327	BeS	beryllium sulfide	bes
328	MgO	magnesium oxide	mgo
329	MgO^-	magnesium oxide anion	mgo-
330	MgO⁺	magnesium oxide cation	mgo+
331	MgS	magnesium sulfide	mgs
332	MgS^-	magnesium sulfide anion	mgs-
333	MgS⁺	magnesium sulfide cation	mgs+
334	ZnO	zinc monoxide	zno
335	ZnS	Zinc sulfide	zns
336	BeS^-	Beryllium monosulfide anion	bes-
337	BeS⁺	Beryllium monosulfide cation	bes+
338	BO^-	boron monoxide anion	bo-
339	AlO	Aluminum monoxide	alo
340	AlO^-	Aluminum monoxide anion	alo-
341	AlO⁺	aluminum monoxide cation	alo+
342	BS	boron sulfide	bs
343	BS^-	boron monosulfide anion	bs-
344	BS⁺	boron monosulfide cation	bs+
345	AlS	Aluminum sulfide	als
346	AlS^-	aluminum monosulfide anion	als-
347	AlS⁺	aluminum monosulfide cation	als+
348	ScO	Scandium monoxide	sco
349	BO⁺	boron monoxide cation	bo+
350	CS	carbon monosulfide	cs
351	CS^-	carbon monosulfide anion	cs-
352	CS⁺	carbon monosulfide cation	cs+
353	SiO^-	silicon monoxide anion	sio-
354	SiO⁺	silicon monoxide cation	sio+
355	SiS^-	silicon monosulfide anion	sis-
356	SiS⁺	silicon monosulfide cation	sis+
357	TiO	Titanium monoxide	tio
358	CSe^-	Carbon monoselenide anion	cse-
359	CSe⁺	Carbon monoselenide cation	cse+
360	GeO⁺	Germanium monoxide cation	geo+
361	GeS	Germanium monosulfide	ges
362	NS	Mononitrogen monosulfide	ns
363	NS^-	nitrogen sulfide anion	ns-
364	NS⁺	nitrogen sulfide cation	ns+
365	PO^-	phosphorus monoxide anion	po-
366	PO⁺	phosphorus monoxide cation	po+
367	PS^-	phosphorus monosulfide anion	ps-
368	PS⁺	phosphorus monosulfide cation	ps+
369	VO	Vanadium monoxide	vo
370	AsO	Arsenic monoxide	aso
371	O₂^-	oxygen diatomic anion	o2-
372	O₂⁺	diatomic oxygen cation	o2+
373	SO^-	sulfur monoxide anion	so-
374	S₂^-	sulfur diatomic anion	s2-
375	S₂⁺	sulfur diatomic cation	s2+
376	SeO^-	selenium monoxide anion	seo-
377	SeO⁺	selenium monoxide cation	seo+
378	SeS	Selenium monosulfide	ses
379	SeS^-	selenium monosulfide anion	ses-
380	SeS⁺	selenium monosulfide cation	ses+
381	TeO	Tellurium monoxide	teo
382	Se₂^-	selenium diatomic anion	se2-
383	Se₂⁺	selenium diatomic cation	se2+
384	Te₂	Tellurium diatomic	te2
385	NaOH	sodium hydroxide	naoh
386	MgOH	magnesium hydroxide	mgoh
387	CaOH	Calcium monohydroxide	caoh
388	COH⁺	Carbon Monoxide, protonated	coh+
389	HCS	Thioformyl radical	hcs
390	HCS^-	Thioformyl anion	hcs-
391	HCS⁺	Thioformyl cation	hcs+
392	HNO^-	Nitrosyl hydride anion	hno-
393	NOH	Hydroxyimidogen	noh
394	NOH⁺	O-protonated nitric oxide	noh+
395	HNS	Sulfur imide	hns
396	HNS^-	Sulfur imide anion	hns-
397	HO₂	Hydroperoxy radical	ho2
398	HO₂^-	Hydroperoxy anion	ho2-
399	HO₂⁺	Hydroperoxy cation	ho2+
400	HS₂	Thiosulfeno radical	hs2
401	HOCH	hydroxycarbene	hoch
402	H₂CS⁺	thioformaldehyde cation	h2cs+
403	H₂NO	nitroxide	h2no
404	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
405	H₂S₂	Disulfane	h2s2
406	H₂S₂⁺	hydrogen disulfide cation	h2s2+
407	CH₂OH	Hydroxymethyl radical	ch2oh
408	CH₃O	Methoxy radical	ch3o
409	CH₃O⁺	Methoxy cation	ch3o+
410	CH₃S	thiomethoxy	ch3s
411	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
412	NH₃O	Ammonia Oxide	nh3o
413	H₂POH	Phosphinous acid	h2poh
414	H₃PO	Phosphine oxide	h3po
415	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
416	CH₃OH^-	Methyl alcohol anion	ch3oh-
417	CH₃SH⁺	Methanethiol cation	ch3sh+
418	CH₃SeH	Methane selenol	ch3seh
419	H₂OH₂O	water dimer	h2oh2o
420	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
421	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
422	H₂ONH₃	Water Ammonia Dimer	h2onh3
423	LiCl^-	lithium chloride anion	licl-
424	LiCl⁺	lithium chloride cation	licl+
425	NaF	sodium fluoride	naf
426	NaF^-	sodium fluoride anion	naf-
427	KF	Potassium Fluoride	kf
428	NaCl	Sodium Chloride	nacl
429	NaCl^-	sodium chloride anion	nacl-
430	NaCl⁺	sodium chloride cation	nacl+
431	KCl	Potassium Chloride	kcl
432	CuF	Copper monofluoride	cuf
433	LiBr^-	lithium bromide anion	libr-
434	LiBr⁺	lithium bromide cation	libr+
435	CuCl	Copper monochloride	cucl
436	NaBr	Sodium Bromide	nabr
437	NaBr^-	sodium bromide anion	nabr-
438	NaBr⁺	sodium bromide cation	nabr+
439	KBr	Potassium Bromide	kbr
440	LiI	Lithium Iodide	lii
441	NaI	Sodium Iodide	nai
442	KI	Potassium Iodide	ki
443	LiF^-	lithium fluoride anion	lif-
444	BeF	Beryllium monofluoride	bef
445	BeF^-	Beryllium monofluoride anion	bef-
446	BeF⁺	Beryllium monofluoride cation	bef+
447	BeCl	beryllium monochloride	becl
448	MgF	Magnesium monofluoride	mgf
449	MgF^-	magnesium fluoride anion	mgf-
450	MgF⁺	magnesium fluoride cation	mgf+
451	CaF	Calcium monofluoride	caf
452	MgCl	magnesium monochloride	mgcl
453	MgCl^-	magnesium monochloride anion	mgcl-
454	MgCl⁺	magnesium monochloride cation	mgcl+
455	CaCl	calcium monochloride	cacl
456	TiCl	Titanium Monochloride	ticl
457	ZnF	Zinc monofluoride	znf
458	ZnF^-	Zinc monofluoride anion	znf-
459	ZnF⁺	Zinc monofluoride cation	znf+
460	ZnCl	Zinc monochloride	zncl
461	BeCl^-	beryllium monochloride anion	becl-
462	BeCl⁺	beryllium monochloride cation	becl+
463	BF^-	Boron monofluoride anion	bf-
464	BF⁺	Boron monofluoride cation	bf+
465	AlF^-	Aluminum monofluoride anion	alf-
466	AlF⁺	Aluminum monofluoride cation	alf+
467	BCl	boron monochloride	bcl
468	BCl^-	boron monochloride anion	bcl-
469	BCl⁺	boron monochloride cation	bcl+
470	AlCl	Aluminum monochloride	alcl
471	AlCl^-	aluminum monochloride anion	alcl-
472	AlCl⁺	aluminum monochloride cation	alcl+
473	ScF	Scandium monofluoride	scf
474	BBr	Boron monobromide	bbr
475	GaF⁺	Gallium monofluoride cation	gaf+
476	GaCl⁺	Gallium monochloride cation	gacl+
477	AlI	Aluminum monoiodide	ali
478	CF^-	carbon monofluoride anion	cf-
479	CF⁺	carbon monofluoride cation	cf+
480	CCl	carbon monochloride	ccl
481	CCl^-	carbon monochloride anion	ccl-
482	CCl⁺	carbon monochloride cation	ccl+
483	SiF	silicon monofluoride	sif
484	SiF^-	silicon monofluoride anion	sif-
485	SiF⁺	silicon monofluoride cation	sif+
486	SiCl^-	silicon monochloride anion	sicl-
487	SiCl⁺	silicon monochloride cation	sicl+
488	GeF⁺	Germanium monofluoride cation	gef+
489	NF	nitrogen fluoride	nf
490	NF^-	nitrogen monofluorine anion	nf-
491	NF⁺	nitrogen monofluoirde cation	nf+
492	NCl^-	nitrogen monochloride anion	ncl-
493	NCl⁺	nitrogen monochloride cation	ncl+
494	PF	phosphorus monofluoride	pf
495	PF^-	phosphorus monofluoride anion	pf-
496	PF⁺	phosphorus monofluoride cation	pf+
497	PCl	phosphorus chloride	pcl
498	PCl^-	phosphorus monochloride anion	pcl-
499	PCl⁺	phosphorus monochloride cation	pcl+
500	AsF	Arsenic monofluoride	asf

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H^-

Hydrogen atom anion

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

H₂^-

hydrogen diatomic anion

h2-

H₂⁺

Hydrogen cation

h2+

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Li^-

Lithium atom anion

li-

Li⁺

Lithium atom cation

li+

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 anion

lih-

LiH⁺

lithium hydride cation

lih+

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

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

MgH₂

magnesium dihydride

mgh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

B⁺

Boron atom cation

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

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

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-

CH₃⁺

methyl cation

ch3+

SiH₃^-

Silyl anion

sih3-

100

CD₄

methane-d4

cd4

101

CH₂D₂

methane-d2

ch2d2

102

CH₃D

methane-d

ch3d

103

CH₄^-

Methane anion

ch4-

104

CH₄⁺

Methane cation

ch4+

105

CHD₃

methane-d3

chd3

106

SiH₄⁺

Silane cation

sih4+

107

SnH₄

Stannane

snh4

108

N^-

Nitrogen atom anion

109

N⁺

Nitrogen atom cation

110

P^-

Phosphorus atom anion

111

P⁺

Phosphorus atom cation

112

Vanadium atom

113

Antimony 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

SbH

Antimony monohydride

sbh

121

ND₂

Amidogen-d2

nd2

122

NH₂^-

amino anion

nh2-

123

PH₂

Phosphino radical

ph2

124

PH₂^-

Phosphino anion

ph2-

125

PH₂⁺

Phosphino cation

ph2+

126

AsH₂

Arsenic dihydride

ash2

127

AsH₂⁺

Arsenic dihydride cation

ash2+

128

ND₃

Ammonia-d3

nd3

129

NH₃^-

Ammonia anion

nh3-

130

NH₃⁺

ammonia cation

nh3+

131

SbH₃

Stibine

sbh3

132

NH₄⁺

ammonium cation

nh4+

133

PH₄⁺

phosphonium cation

ph4+

134

O^-

Oxygen atom anion

135

O⁺

Oxygen atom cation

136

S^-

Sulfur atom anion

137

S⁺

Sulfur atom cation

138

Chromium atom

139

Tellurium atom

140

Te⁺

Tellurium atom cation

te+

141

Hydroxyl-d

142

OH^-

hydroxide anion

oh-

143

Mercapto-d

144

Mercapto radical

145

TeH

Telluryl radical

teh

146

D₂O

Deuterium oxide

d2o

147

D₂S

Hydrogen sulfide-d2

d2s

148

H₂S^-

Hydrogen sulfide anion

h2s-

149

H₂Te

Hydrogen Telluride

h2te

150

H₃O⁺

hydronium cation

h3o+

151

F^-

Fluorine atom anion

152

F⁺

Fluorine atom cation

153

Cl^-

Chlorine atom anion

cl-

154

Cl⁺

Chlorine atom cation

cl+

155

Manganese atom

156

Iodine atom

iodine

157

I^-

Iodine atom anion

iodine-

158

I⁺

Iodine atom cation

iodine+

159

Hydrofluoric acid-d

160

DCl

Hydrochloric acid-d

dcl

161

Hydrogen iodide

162

HI⁺

Hydrogen iodide cation

hi+

163

H₂F⁺

dihydrogen fluoride cation

h2f+

164

H₂I⁺

Iodonium

h2i+

165

Ne^-

Neon atom anion

ne-

166

Argon atom

167

Ar^-

Argon atom anion

ar-

168

Ar⁺

Argon atom cation

ar+

169

Iron atom

170

Xenon atom

171

NeH

neon hydrogen

neh

172

NeH⁺

neon hydrogen cation

neh+

173

XeH⁺

Xenon, protonated

xeh+

174

H₂Ar

H2 Ar dimer

h2ar

175

Cobalt atom

cobalt

176

Nickel atom

177

Li₂

Lithium diatomic

li2

178

Li₂^-

lithium diatomic anion

li2-

179

Li₂⁺

lithium diatomic cation

li2+

180

NaLi^-

lithium sodium anion

lina-

181

NaLi⁺

lithium sodium cation

lina+

182

LiK

Lithium Potassium

lik

183

Na₂⁺

sodium diatomic cation

na2+

184

NaK

Sodium Potassium

nak

185

NaK⁺

Sodium Potassium diatomic cation

nak+

186

K₂

Potassium diatomic

187

Cu₂

Copper diatomic

cu2

188

LiBe

Lithium Beryllium

libe

189

LiMg

Lithium magnesium

limg

190

NaBe

Sodium Beryllium

nabe

191

NaMg

Sodium Magnesium

namg

192

Be₂

Beryllium diatomic

be2

193

Be₂^-

Beryllium diatomic anion

be2-

194

Be₂⁺

Beryllium diatomic cation

be2+

195

BeMg

Beryllium Magnesium

bemg

196

Mg₂

Magnesium diatomic

mg2

197

Mg₂^-

magnesium diatomic anion

mg2-

198

Mg₂⁺

magnesium diatomic cation

mg2+

199

Ca₂

Calcium diatomic

ca2

200

LiB

Lithium boride

lib

201

NaAl

Sodium aluminum

naal

202

BeB

Beryllium monoboride

beb

203

B₂

Boron diatomic

204

B₂^-

Boron diatomic anion

b2-

205

B₂⁺

Boron diatomic cation

b2+

206

BAl

Boron Aluminum

bal

207

Al₂

Aluminum diatomic

al2

208

Al₂^-

aluminum diatomic anion

al2-

209

Al₂⁺

aluminum diatomic cation

al2+

210

BGa

Boron Gallium

bga

211

AlGa

Aluminum Gallium

alga

212

Ga₂

Gallium diatomic

ga2

213

LiBH₄

Lithium borohydride

libh4

214

HBHHBH

Diborane(4) C2V

hbhhbh

215

Al₂H₆

dialane

al2h6

216

Ga₂H₆

digallane

ga2h6

217

LiC

Lithium Carbide

lic

218

BeC

Beryllium Carbide

bec

219

boron monocarbide

220

BC^-

boron monocarbide anion

bc-

221

BC⁺

boron monocarbide cation

bc+

222

AlC

Aluminum carbide

alc

223

C₂

Carbon diatomic

224

C₂^-

carbon diatomic anion

c2-

225

C₂⁺

carbon diatomic cation

c2+

226

SiC

silicon monocarbide

sic

227

SiC^-

silicon monocarbide anion

sic-

228

SiC⁺

silicon monocarbide cation

sic+

229

Si₂

Silicon diatomic

si2

230

Si₂^-

silcon diatomic anion

si2-

231

Si₂⁺

silcon diatomic cation

si2+

232

Ge₂

Germanium diatomic

ge2

233

C₂H

Ethynyl radical

c2h

234

C₂H⁺

Ethynyl cation

c2h+

235

ZnCH₂

Zinc methylene

znch2

236

CCH₂

vinylidene

237

CuCH₃

monomethyl copper

cuch3

238

ZnCH₃

Zinc monomethyl

znch3

239

CH₂BH

methyleneborane

ch2bh

240

C₂H₃^-

vinyl anion

c2h3-

241

C₂H₄^-

Ethylene anion

c2h4-

242

CH₃CH

methylmethylene

ch3ch

243

CH₂SiH₂

silaethylene

ch2sih2

244

CH₃BH₂

methylborane

ch3bh2

245

C₂H₅^-

Ethyl anion

c2h5-

246

C₂H₅⁺

Ethyl cation

c2h5+

247

C₂H₆⁺

ethane cation

c2h6+

248

CH₃SiH₃

methyl silane

ch3sih3

249

GeH₃CH₃

methyl germane

geh3ch3

250

C₂H₇⁺

Ethane, protonated

c2h7+

251

LiN⁺

Lithium Nitride cation

lin+

252

BeN

Beryllium mononitride

ben

253

BeN^-

Beryllium mononitride anion

ben-

254

BeN⁺

Beryllium mononitride cation

ben+

255

BN^-

boron nitride anion

bn-

256

AlN^-

aluminum mononitride anion

aln-

257

AlN⁺

aluminum mononitride cation

aln+

258

Boron monophosphide

259

AlP

Aluminum monophosphide

alp

260

GaN

Gallium mononitride

gan

261

GaP

Gallium monophosphide

gap

262

boron nitride

263

BN⁺

boron nitride cation

bn+

264

AlN

Aluminum nitride

aln

265

CN^-

cyanide anion

cn-

266

CN⁺

Cyano cation

cn+

267

Carbon monophosphide

268

CP^-

carbon monophosphide anion

cp-

269

CP⁺

carbon monophosphide cation

cp+

270

SiN

Silicon nitride

sin

271

SiN^-

silicon mononitride anion

sin-

272

SiN⁺

silicon mononitride cation

sin+

273

SiP^-

Silicon monophosphide anion

sip-

274

SiP⁺

Silicon monophosphide cation

sip+

275

TiN

Titanium mononitride

tin

276

N₂^-

nitrogen diatomic anion

n2-

277

N₂⁺

diatomic nitrogen cation

n2+

278

PN^-

phosphorus nitride anion

pn-

279

PN⁺

phosphorus nitride cation

pn+

280

P₂

Phosphorus diatomic

281

P₂^-

phosphorus diatomic anion

p2-

282

P₂⁺

phosphorus diatomic cation

p2+

283

AsN

Arsenic mononitride

asn

284

AsP

Arsenic monophosphide

asp

285

SbN

Antimony nitride

sbn

286

As₂

Arsenic diatomic

as2

287

HNB

hydrogen nitrogen boron

hnb

288

HNC

hydrogen isocyanide

hnc

289

HCN^-

Hydrogen cyanide anion

hcn-

290

HCP

Phosphaethyne

hcp

291

NNH

Dinitrogen monohydride

nnh

292

HPO

Hydrogen phosphorus oxide

hpo

293

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

294

CNH₂

Aminomethylidyne radical

cnh2

295

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

296

H₂CN

Dihydrogen cyanide radical

h2cn

297

H₂CN⁺

hydrocyanonium cation

h2cn+

298

HCNH

methyleneazane

hcnh

299

HCNH⁺

N-protonated HCN

hcnh+

300

N₂H₂

(E)-diazene

n2h2

301

N₂H₂

(Z)-Diazene

n2h2z

302

CH₂PH

Phosphaethene

ch3p

303

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

304

N₂H₄⁺

hydrazine cation

n2h4+

305

P₂H₄

Diphosphine

p2h4

306

CH₃NH₂⁺

methyl amine cation

ch3nh2+

307

CH₃PH₂

Methyl phosphine

ch3ph2

308

N₂H₅⁺

protonated hydrazine

n2h5+

309

CH₃NH₃⁺

protonated methylamine

ch3nh3+

310

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

311

NH₃NH₃

Ammonia Dimer

nh3nh3

312

LiO

lithium oxide

lio

313

LiO^-

lithium oxide anion

lio-

314

LiO⁺

lithium oxide cation

lio+

315

LiS

Lithium monosulfide

lis

316

LiS⁺

Lithium sulfide cation

lis+

317

NaO

sodium monoxide

nao

318

NaO^-

sodium oxide anion

nao-

319

NaO⁺

sodium oxide cation

nao+

320

Potassium monoxide

321

KO⁺

Potassium monoxide cation

ko+

322

NaS

Sodium sulfide

nas

323

CuO

Copper Monoxide

cuo

324

BeO

beryllium oxide

beo

325

BeO^-

Beryllium monoxide anion

beo-

326

BeO⁺

Beryllium monoxide cation

beo+

327

BeS

beryllium sulfide

bes

328

MgO

magnesium oxide

mgo

329

MgO^-

magnesium oxide anion

mgo-

330

MgO⁺

magnesium oxide cation

mgo+

331

MgS

magnesium sulfide

mgs

332

MgS^-

magnesium sulfide anion

mgs-

333

MgS⁺

magnesium sulfide cation

mgs+

334

ZnO

zinc monoxide

zno

335

ZnS

Zinc sulfide

zns

336

BeS^-

Beryllium monosulfide anion

bes-

337

BeS⁺

Beryllium monosulfide cation

bes+

338

BO^-

boron monoxide anion

bo-

339

AlO

Aluminum monoxide

alo

340

AlO^-

Aluminum monoxide anion

alo-

341

AlO⁺

aluminum monoxide cation

alo+

342

boron sulfide

343

BS^-

boron monosulfide anion

bs-

344

BS⁺

boron monosulfide cation

bs+

345

AlS

Aluminum sulfide

als

346

AlS^-

aluminum monosulfide anion

als-

347

AlS⁺

aluminum monosulfide cation

als+

348

ScO

Scandium monoxide

sco

349

BO⁺

boron monoxide cation

bo+

350

carbon monosulfide

351

CS^-

carbon monosulfide anion

cs-

352

CS⁺

carbon monosulfide cation

cs+

353

SiO^-

silicon monoxide anion

sio-

354

SiO⁺

silicon monoxide cation

sio+

355

SiS^-

silicon monosulfide anion

sis-

356

SiS⁺

silicon monosulfide cation

sis+

357

TiO

Titanium monoxide

tio

358

CSe^-

Carbon monoselenide anion

cse-

359

CSe⁺

Carbon monoselenide cation

cse+

360

GeO⁺

Germanium monoxide cation

geo+

361

GeS

Germanium monosulfide

ges

362

Mononitrogen monosulfide

363

NS^-

nitrogen sulfide anion

ns-

364

NS⁺

nitrogen sulfide cation

ns+

365

PO^-

phosphorus monoxide anion

po-

366

PO⁺

phosphorus monoxide cation

po+

367

PS^-

phosphorus monosulfide anion

ps-

368

PS⁺

phosphorus monosulfide cation

ps+

369

Vanadium monoxide

370

AsO

Arsenic monoxide

aso

371

O₂^-

oxygen diatomic anion

o2-

372

O₂⁺

diatomic oxygen cation

o2+

373

SO^-

sulfur monoxide anion

so-

374

S₂^-

sulfur diatomic anion

s2-

375

S₂⁺

sulfur diatomic cation

s2+

376

SeO^-

selenium monoxide anion

seo-

377

SeO⁺

selenium monoxide cation

seo+

378

SeS

Selenium monosulfide

ses

379

SeS^-

selenium monosulfide anion

ses-

380

SeS⁺

selenium monosulfide cation

ses+

381

TeO

Tellurium monoxide

teo

382

Se₂^-

selenium diatomic anion

se2-

383

Se₂⁺

selenium diatomic cation

se2+

384

Te₂

Tellurium diatomic

te2

385

NaOH

sodium hydroxide

naoh

386

MgOH

magnesium hydroxide

mgoh

387

CaOH

Calcium monohydroxide

caoh

388

COH⁺

Carbon Monoxide, protonated

coh+

389

HCS

Thioformyl radical

hcs

390

HCS^-

Thioformyl anion

hcs-

391

HCS⁺

Thioformyl cation

hcs+

392

HNO^-

Nitrosyl hydride anion

hno-

393

NOH

Hydroxyimidogen

noh

394

NOH⁺

O-protonated nitric oxide

noh+

395

HNS

Sulfur imide

hns

396

HNS^-

Sulfur imide anion

hns-

397

HO₂

Hydroperoxy radical

ho2

398

HO₂^-

Hydroperoxy anion

ho2-

399

HO₂⁺

Hydroperoxy cation

ho2+

400

HS₂

Thiosulfeno radical

hs2

401

HOCH

hydroxycarbene

hoch

402

H₂CS⁺

thioformaldehyde cation

h2cs+

403

H₂NO

nitroxide

h2no

404

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

405

H₂S₂

Disulfane

h2s2

406

H₂S₂⁺

hydrogen disulfide cation

h2s2+

407

CH₂OH

Hydroxymethyl radical

ch2oh

408

CH₃O

Methoxy radical

ch3o

409

CH₃O⁺

Methoxy cation

ch3o+

410

CH₃S

thiomethoxy

ch3s

411

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

412

NH₃O

Ammonia Oxide

nh3o

413

H₂POH

Phosphinous acid

h2poh

414

H₃PO

Phosphine oxide

h3po

415

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

416

CH₃OH^-

Methyl alcohol anion

ch3oh-

417

CH₃SH⁺

Methanethiol cation

ch3sh+

418

CH₃SeH

Methane selenol

ch3seh

419

H₂OH₂O

water dimer

h2oh2o

420

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

421

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

422

H₂ONH₃

Water Ammonia Dimer

h2onh3

423

LiCl^-

lithium chloride anion

licl-

424

LiCl⁺

lithium chloride cation

licl+

425

NaF

sodium fluoride

naf

426

NaF^-

sodium fluoride anion

naf-

427

Potassium Fluoride

428

NaCl

Sodium Chloride

nacl

429

NaCl^-

sodium chloride anion

nacl-

430

NaCl⁺

sodium chloride cation

nacl+

431

KCl

Potassium Chloride

kcl

432

CuF

Copper monofluoride

cuf

433

LiBr^-

lithium bromide anion

libr-

434

LiBr⁺

lithium bromide cation

libr+

435

CuCl

Copper monochloride

cucl

436

NaBr

Sodium Bromide

nabr

437

NaBr^-

sodium bromide anion

nabr-

438

NaBr⁺

sodium bromide cation

nabr+

439

KBr

Potassium Bromide

kbr

440

LiI

Lithium Iodide

lii

441

NaI

Sodium Iodide

nai

442

Potassium Iodide

443

LiF^-

lithium fluoride anion

lif-

444

BeF

Beryllium monofluoride

bef

445

BeF^-

Beryllium monofluoride anion

bef-

446

BeF⁺

Beryllium monofluoride cation

bef+

447

BeCl

beryllium monochloride

becl

448

MgF

Magnesium monofluoride

mgf

449

MgF^-

magnesium fluoride anion

mgf-

450

MgF⁺

magnesium fluoride cation

mgf+

451

CaF

Calcium monofluoride

caf

452

MgCl

magnesium monochloride

mgcl

453

MgCl^-

magnesium monochloride anion

mgcl-

454

MgCl⁺

magnesium monochloride cation

mgcl+

455

CaCl

calcium monochloride

cacl

456

TiCl

Titanium Monochloride

ticl

457

ZnF

Zinc monofluoride

znf

458

ZnF^-

Zinc monofluoride anion

znf-

459

ZnF⁺

Zinc monofluoride cation

znf+

460

ZnCl

Zinc monochloride

zncl

461

BeCl^-

beryllium monochloride anion

becl-

462

BeCl⁺

beryllium monochloride cation

becl+

463

BF^-

Boron monofluoride anion

bf-

464

BF⁺

Boron monofluoride cation

bf+

465

AlF^-

Aluminum monofluoride anion

alf-

466

AlF⁺

Aluminum monofluoride cation

alf+

467

BCl

boron monochloride

bcl

468

BCl^-

boron monochloride anion

bcl-

469

BCl⁺

boron monochloride cation

bcl+

470

AlCl

Aluminum monochloride

alcl

471

AlCl^-

aluminum monochloride anion

alcl-

472

AlCl⁺

aluminum monochloride cation

alcl+

473

ScF

Scandium monofluoride

scf

474

BBr

Boron monobromide

bbr

475

GaF⁺

Gallium monofluoride cation

gaf+

476

GaCl⁺

Gallium monochloride cation

gacl+

477

AlI

Aluminum monoiodide

ali

478

CF^-

carbon monofluoride anion

cf-

479

CF⁺

carbon monofluoride cation

cf+

480

CCl

carbon monochloride

ccl

481

CCl^-

carbon monochloride anion

ccl-

482

CCl⁺

carbon monochloride cation

ccl+

483

SiF

silicon monofluoride

sif

484

SiF^-

silicon monofluoride anion

sif-

485

SiF⁺

silicon monofluoride cation

sif+

486

SiCl^-

silicon monochloride anion

sicl-

487

SiCl⁺

silicon monochloride cation

sicl+

488

GeF⁺

Germanium monofluoride cation

gef+

489

nitrogen fluoride

490

NF^-

nitrogen monofluorine anion

nf-

491

NF⁺

nitrogen monofluoirde cation

nf+

492

NCl^-

nitrogen monochloride anion

ncl-

493

NCl⁺

nitrogen monochloride cation

ncl+

494

phosphorus monofluoride

495

PF^-

phosphorus monofluoride anion

pf-

496

PF⁺

phosphorus monofluoride cation

pf+

497

PCl

phosphorus chloride

pcl

498

PCl^-

phosphorus monochloride anion

pcl-

499

PCl⁺

phosphorus monochloride cation

pcl+

500

AsF

Arsenic monofluoride

asf

501

NBr

nitrogen monobromide

nbr

502

AsCl

Arsenic monochloride

ascl

503

SbF

Antimony monofluoride

sbf

504

SbCl

Antimony monochloride

sbcl

505

Oxygen monofluoride

506

FO^-

flourine oxide anion

fo-

507

FO⁺

fluorine monoxide cation

fo+

508

ClO^-

chlorine monoxide anion

clo-

509

SF^-

sulfur monofluoride anion

sf-

510

SCl

sulfur monochloride

scl

511

SCl^-

sulfur monochloride anion

scl-

512

BrO^-

Bromine monoxide anion

bro-

513

SeF

Selenium monofluoride

sef

514

SeCl

Selenium monochloride

secl

515

Iodine monoxide

516

F₂^-

flourine diatomic anion

f2-

517

ClF^-

clorine monofluoride anion

clf-

518

Cl₂^-

chlorine diatomic anion

cl2-

519

BrF^-

bromine fluoride anion

brf-

520

BrF⁺

bromine fluoride cation

brf+

521

BrCl^-

bromine chloride anion

brcl-

522

BrCl⁺

bromine chloride cation

brcl+

523

Iodine monofluoride

524

ICl

Iodine monochloride

icl

525

IBr

Iodine monobromide

ibr

526

I₂

Iodine diatomic

527

I₂⁺

Iodine diatomic cation

i2+

528

HCCl

Chloromethylene

hccl

529

CHBr

bromomethylene

chbr

530

DOCl

Hypochlorous acid-d

docl

531

HOBr

Hypobromous acid

hobr

532

HOBr⁺

Hypobromous acid cation

hobr+

533

HOI

Hypoiodous acid

hoi

534

FHF

Hydrogen difluoride

fhf

535

FHF^-

Hydrogen difluoride anion

fhf-

536

NH₂F

monofluoroamine

nh2f

537

H₂F₂

Hydrogen fluoride dimer

h2f2

538

CD₃F

methylfluoride-d3

cd3f

539

CD₃Cl

methyl chloride d3

cd3cl

540

SiH₃Br

bromosilane

sih3br

541

CH₃I

methyl iodide

ch3i

542

SiH₃I

Silyl Iodide

sih3i

543

Ne₂

Neon diatomic

ne2

544

Ne₂⁺

Neon diatomic cation

ne2+

545

Ar₂⁺

Argon diatomic cation

ar2+

546

Li₃

Lithium trimer

li3

547

Li₃⁺

Lithium trimer cation

li3+

548

C₃⁺

carbon trimer cation

c3+

549

C₃H₃

cyclopropenyl radical

cpr

550

C₃H₃

Propargyl radical

propargyl

551

C₃H₃^-

Propargyl anion

c3h3-

552

C₃H₃⁺

cyclopropenyl cation

cpr+

553

C₃H₃⁺

Propargyl cation

c3h3+

554

C₃H₅⁺

Allyl cation

allyl+

555

CH₃CHCH

1-propenyl radical

ch3chch

556

Zn(CH₃)₂

dimethyl zinc

dmz

557

C₃H₇⁺

cyclopropane, protonated

c3h7+

558

SiH₂(CH₃)₂

dimethylsilane

dms

559

NaCN

Sodium Cyanide

nacn

560

CuCN

Copper cyanide

cucn

561

CN₂

3H-Diazirin-3-ylidene

cn2

562

NCN

Cyanoimidogen

ncn

563

N₃^-

azide anion

n3-

564

N₃⁺

azide cation

n3+

565

HCCN

cyanomethylene

hccn

566

HCNN

diazomethyl radical

hcnn

567

CH₂N₂

diazirine

ch2n2

568

CH₂NN

diazomethane

ch2nn

569

NH₂CN

cyanamide

570

CH₃CN⁺

Acetonitrile cation

ch3cn+

571

CH₃NC

methyl isocyanide

ch3nc

572

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

573

NCNH₃⁺

Cyanamide, protonated

ncnh3+

574

CH₂CHNH

vinylazine

ch2chnh

575

CH₃CHN

methylmethaniminyl radical

ch3chn

576

NHCHNH₂

aminomethanimine

cn2h4

577

C₂H₅N

Aziridine

c2h5n

578

CH₂CHNH₂

aminoethene

579

CH₂NCH₃

N-methylmethanimine

nmm

580

CH₃CHNH

ethanimine

581

NH₂BHNH₂

diaminoborane

nh2bhnh2

582

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

583

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

584

CH₃NHCH₃

Dimethylamine

ch3nhch3

585

CH₃PHCH₃

dimethylphosphine

ch3phch3

586

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

587

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

588

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

589

Li₂O⁺

dilithium oxide cation

li2o+

590

Li₂S

dilithium sulfide

li2s

591

CCO

Dicarbon monoxide

cco

592

CNO^-

fulminate

cno-

593

NCO^-

cyanate

nco-

594

SCN

thiocyanato radical

scn

595

SCN^-

thiocyanide anion

scn-

596

BO₂

Boron dioxide

bo2

597

BO₂^-

Boron dioxide anion

bo2-

598

BO₂⁺

Boron dioxide cation

bo2+

599

N₂O^-

Nitrous oxide anion

n2o-

600

N₂O⁺

Nitrous oxide cation

n2o+

601

NNS

Nitrogen sulfide

nns

602

PPO

Phosphorus oxide phosphide

ppo

603

CO₂^-

Carbon dioxide anion

co2-

604

CO₂⁺

Carbon dioxide cation

co2+

605

OCS⁺

Carbonyl sulfide cation

cos+

606

SiO₂

silicon dioxide

sio2

607

CS₂^-

Carbon disulfide anion

cs2-

608

CS₂⁺

Carbon disulfide cation

cs2+

609

TiO₂

Titanium dioxide

tio2

610

SiS₂

Silicon disulfide

sis2

611

GeS₂

Germanium disulfide

ges2

612

CSe₂

Carbon diselenide

cse2

613

SCTe

Carbon sulfide Telluride

scte

614

NO₂^-

Nitrogen dioxide anion

no2-

615

NO₂⁺

Nitrogen dioxide cation

no2+

616

PO₂

Phosphorus dioxide

po2

617

PO₂^-

Phosphorus dioxide anion

po2-

618

PO₂⁺

Phosphorus dioxide cation

po2+

619

AsO₂

Aresenic dioxide

aso2

620

O₃

Ozone

621

O₃^-

Ozone anion

o3-

622

O₃⁺

Ozone cation

o3+

623

SO₂^-

Sulfur dioxide anion

so2-

624

SO₂⁺

Sulfur dioxide cation

so2+

625

S₃^-

Sulfur trimer anion

s3-

626

S₃⁺

Sulfur trimer cation

s3+

627

SeO₂⁺

Selenium dioxide cation

seo2+

628

TeO₂

Tellurium Dioxide

teo2

629

CS₂H⁺

Carbon disulfide, protonated

cs2h+

630

HNCO

Isocyanic acid

hnco

631

HOCN

cyanic acid

hocn

632

HCO₂^-

formate anion

hco2-

633

HNNO

nitrosoazane

hnno

634

HNNO⁺

Nitrous oxide, N-protonated

hnno+

635

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

636

HCOO

formate neutral radical

hcoo

637

HOCO⁺

Hydrocarboxyl cation

hoco+

638

HNO₂

Nitrous acid

hno2

639

HNO₂⁺

nitrous acid cation

hno2+

640

SO₂H⁺

protonated sulfur dioxide

so2h+

641

CH₂CO⁺

Ketene cation

ch2co+

642

HCCOH

ethynol

hccoh

643

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

644

NH₂NO

Nitrosamide

nh2no

645

CH₂O₂

Dioxirane

diox

646

H₂O₃

Hydrogen trioxide

h2o3

647

HSSSH

trisulfane

hsssh

648

NaOCH₃

Sodium methoxide

naoch3

649

CH₂BOH

hydroxy(methylene)borane

ch2boh

650

CH₃BO

Borane, methyloxo-

ch3bo

651

CH₂CHO

Vinyloxy radical

ch2cho

652

CH₃CO

Acetyl radical

ch3co

653

CH₃CO^-

Acetyl anion

ch3co-

654

CH₃CO⁺

acetyl cation

ch3co+

655

CH₂NOH

formaldoxime

ch2noh

656

CH₃NO

nitrosomethane

ch3no

657

CHONH₂

formamide

658

CNOH₃

1,2-oxaziridine

cnoh3

659

CH₂OOH

CH2OOH radical

ch2ooh

660

CH₃OO

methylperoxy radical

ch3oo

661

CH₃OO^-

methylperoxy anion

ch3oo-

662

CH₃OO⁺

methylperoxy cation

ch3oo+

663

CH₂CHOH

ethenol

ch2choh

664

H₂CONH₂⁺

protonated formamide

h2conh2+

665

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

666

CH₂(OH)₂

methanediol

ch2o2h2

667

CH₃OOH

Methyl peroxide

ch3ooh

668

H₂OH₂CO

water formaldehyde dimer

h2oh2co

669

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

670

CH₃CH₂O

Ethoxy radical

ethoxy

671

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

672

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

673

CH₃OCH₂

methoxymethyl radical

ch3och2

674

CH₃SeCH₃

dimethylselenide

dmse

675

CH₃OHH₂O

methanol water dimer

ch3ohh2o

676

H₂OCH₃OH

water methanol dimer

h2och3oh

677

CuF₂

Copper difluoride

cuf2

678

ZnF₂

Zinc difluoride

znf2

679

FCN

Cyanogen fluoride

fcn

680

ClCN

chlorocyanogen

clcn

681

ICN

Cyanogen iodide

icn

682

BeF₂

Beryllium fluoride

bef2

683

MgF₂

Magnesium fluoride

mgf2

684

BeCl₂

Beryllium chloride

becl2

685

MgCl₂

Magnesium dichloride

mgcl2

686

CaCl₂

Calcium Chloride

cacl2

687

ZnCl₂

Zinc dichloride

zncl2

688

CaF₂

Calcium difluoride

caf2

689

FCO

Carbonyl fluoride

fco

690

FCO⁺

Carbonyl fluoride cation

fco+

691

ClCO

carbonyl monochloride

clco

692

FNS

Thionitrosyl fluoride

fns

693

BrNO

Nitrosyl bromide

brno

694

INO

Nitrosyl iodide

ino

695

CF₂^-

Difluoromethylene anion

cf2-

696

CF₂⁺

Difluoromethylene cation

cf2+

697

SiF₂⁺

Silicon difluoride cation

sif2+

698

CCl₂

dichloromethylene

ccl2

699

CCl₂^-

dichloromethylene anion

ccl2-

700

CCl₂⁺

dichloromethylene cation

ccl2+

701

SiCl₂

Dichlorosilylene

sicl2

702

GeF₂

Germanium difluoride

gef2

703

FOO

Dioxygen monofluoride radical

foo

704

ClOO

chloroperoxy radical

cloo

705

ClOO⁺

chloroperoxy cation

cloo+

706

OClO⁺

Chlorine dioxide cation

oclo+

707

ClSO

Sulfur chloride oxide

clso

708

ClS₂

Sulfur chloride

cls2

709

NF₂

Difluoroamino radical

nf2

710

NF₂⁺

Difluoroamino cation

nf2+

711

F₂O

Difluorine monoxide

f2o

712

SF₂^-

sulfur difluoride anion

sf2-

713

SF₂⁺

sulfur difluoride cation

sf2+

714

Cl₂O

Dichlorine monoxide

cl2o

715

SCl₂

Sulfur dichloride

scl2

716

BrOCl

Bromine hypochlorite

brocl

717

BrOBr

Bromine oxide

brobr

718

F₃^-

trifluoride anion

f3-

719

Cl₃^-

trichloride anion

cl3-

720

I₃^-

triiodide

i3-

721

HCCF⁺

fluoroacetylene cation

hccf+

722

HCCCl

Chloroacetylene

hcccl

723

HFCO

formyl fluoride

hfco

724

HFCO⁺

formyl fluoride cation

hfco+

725

COHCl

Formyl chloride

cohcl

726

COHBr

Formyl bromide

cohbr

727

BHF₂

Difluoroborane

bhf2

728

BHCl₂

Borane, dichloro-

bhcl2

729

CHCl₂

dichloromethyl radical

chcl2

730

HOClO

Chlorous acid

hoclo

731

CH₂FCl

fluorochloromethane

ch2fcl

732

CH₂BrF

Methane, bromofluoro-

ch2fbr

733

CH₂FI

fluoroiodomethane

ch2fi

734

CH₂ClI

chloroiodomethane

ch2cli

735

CH₂BrI

bromoiodomethane

ch2bri

736

CH₂I₂

Diiodomethane

ch2i2

737

SiH₂Cl₂

dichlorosilane

sih2cl2

738

CH₂CHF⁺

fluoroethene cation

ch2chf+

739

C₂H₃Cl

Ethene, chloro-

ch2chcl

740

C₂H₃Br

vinyl bromide

c2h3br

741

C₂H₃I

Vinyl iodide

c2h3i

742

CH₃OCl

methyl hypochlorite

ch3ocl

743

C₂H₅F

fluoroethane

c2h5f

744

CH₃CH₂Cl

Ethyl chloride

c2h5cl

745

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

746

C₂H₅I

Ethyl iodide

c2h5i

747

KrF₂

Krypton difluoride

krf2

748

XeF₂

Xenon difluoride

xef2

749

B₄H₁₀

Tetraborane(10)

b4h10

750

C₄⁺

Carbon tetramer cation

c4+

751

C₄H₂

Diacetylene

c4h2

752

C₂H₃CCH

1-Buten-3-yne

c2h3cch

753

C₄H₄

cyclobutadiene

cbd

754

H₂CCCCH₂

Butatriene

h2cccch2

755

C₄H₆

Cyclobutene

c822355

756

C₄H₆

Methylenecyclopropane

c6142730

757

CH₂CCHCH₃

1,2-Butadiene

butad12

758

CH₂CHCHCH₂

1,3-Butadiene

c106990

759

CH₃CCCH₃

2-Butyne

c503173

760

CHCCH₂CH₃

1-Butyne

c107006

761

CH₃CHCHCH₂

methylallyl radical

c4h7

762

C₄H₈

methylcyclopropane

mcp

763

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

764

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

765

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

766

B(CH₃)₃

trimethylborane

bme3

767

Al(CH₃)₃

trimethyl aluminum

tma

768

C(CH₃)₃

Tert-butyl radical

tbutyl

769

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

770

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

771

CH₃CH(CH₃)CH₃

Isobutane

isobutane

772

SiH(CH₃)₃

trimethylsilane

trimsi

773

Li₃N

trilithium nitride

li3n

774

C₂N₂

Cyanogen

c2n2

775

C₂N₂⁺

Cyanogen cation

c2n2+

776

P₄

Phosphorus tetramer

777

HCCCN

Cyanoacetylene

hcccn

778

C₃H₃N

acrylonitrile

ch2chcn

779

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

780

CH₃N₃

methyl azide

ch3n3

781

NH₂CCNH₂

Diaminoacetylene

daa

782

NH₂CH₂CN

Aminoacetonitrile

aan

783

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

784

CH₅N₃

Guanidine

guanidine

785

C₄H₆

Bicyclo[1.1.0]butane

c157335

786

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

787

CH₆N₃⁺

guanidinium

ch6n3+

788

C₃H₇N

Cyclopropylamine

cpram

789

C₃H₇N

Azetidine

azet

790

C₄H₈

cyclobutane

cbutane

791

C₂H₈N₂

Ethylenediamine

ethdiam

792

CH₃NHNHCH₃

dimethyl hydrazine

dmh

793

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

794

N(CH₃)₃

Trimethylamine

trimeam

795

P(CH₃)₃

trimethylphosphine

tmp

796

As(CH₃)₃

trimethyl arsine

tmas

797

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

798

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

799

Li₂O₂

dilithium dioxide

li2o2

800

C₃O

Tricarbon monoxide

c3o

801

B₂O₂

Diboron dioxide

b2o2

802

CO₃

Carbon trioxide

co3

803

CO₃^--

carbonate

co3--

804

NO₃

Nitrogen trioxide

no3

805

NO₃^-

nitrate anion

no3-

806

NO₃⁺

nitrogen trioxide cation

no3+

807

SO₃^-

Sulfur trioxide anion

so3-

808

SO₃⁺

Sulfur trioxide cation

so3+

809

SeO₃

selenium trioxide

seo3

810

TeO₃

Tellurium trioxide

teo3

811

HCO₃^-

bicarbonate anion

hco3-

812

HSO₃

Hydroxysulfonyl radical

hso3

813

NH₂NO₂

nitramide

nh2no2

814

C₂H₂CO

cyclopropenone

c2h2co

815

HCCCHO

2-propynal

hcccho

816

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

817

H₂CO₃

Carbonic acid

h2co3

818

H₂CS₃

thiocarbonic acid

h2cs3

819

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

820

H₂SO₃

Sulfurous acid

h2so3

821

CH₃COO^-

acetate anion

ch3coo-

822

CH₃ONO

Methyl nitrite

ch3ono

823

NH₂COOH

Carbamic acid

nh2cooh

824

H₃BO₃

Boric acid

h3bo3

825

H₃CO₃⁺

carbonic acid, protonated

h3co3+

826

C₃H₄O

2-Propyn-1-ol

c107197

827

C₃H₄O

allenol

c9000071

828

C₃H₄O

Cyclopropanone

cpone

829

C₃H₄O

Methylketene

c6004440

830

NH₂CONH₂

Urea

urea

831

NH₂CONH₂⁺

Urea cation

urea+

832

NH₂CSNH₂

Thiourea

thiourea

833

C₂H₄O₂

1,3-dioxetane

c2h4o2

834

CH₃COOH

Acetic acid

ch3cooh

835

CH₃OCHO

methyl formate

ch3ocho

836

CHOCH₂OH

hydroxy acetaldehyde

haa

837

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

838

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

839

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

840

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

841

HCOOHH₂O

Formic acid water dimer

hcoohh2o

842

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

843

CH₃COCH₂

Acetonyl radical

ch3coch2

844

CH₃CHNOH

Acetaldoxime

acetaldoxime

845

CH₃CONH₂

Acetamide

acetamide

846

HCONHCH₃

N-methylformamide

nmfa

847

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

848

H₂NCOHNH₂⁺

urea, protonated

ureah+

849

C₂H₅OO

ethylperoxy radical

c2h5oo

850

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

851

C₃H₅OH

Cyclopropanol

cproh

852

C₃H₆O

2-Propen-1-ol

c107186

853

C₃H₆O

Oxetane

oxetane

854

C₃H₆O

Propylene oxide

prox

855

CH₃COCH₃^-

acetone anion

ch3coch3-

856

C₃H₆S

Thietane

thietane

857

C₃H₆S

Thiirane, methyl-

methiirane

858

CH₃CSCH₃

Thioacetone

ch3csch3

859

C₂H₆O₂

1,2-Ethanediol

ethdiol

860

CH₃OOCH₃

dimethylperoxide

dmp

861

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

862

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

863

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

864

HOCH₂CH₂NH₂

monoethanolamine

mea

865

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

866

CH₃OC₂H₅

Ethane, methoxy-

etome

867

C₃H₇SH

1-Propanethiol

prsh

868

CH₃CHSHCH₃

2-Propanethiol

isoprsh

869

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

870

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

871

Na₂F₂

Sodium Fluoride Dimer

na2f2

872

Na₂Cl₂

Disodium dichloride

na2cl2

873

C₂F₂

difluoroacetylene

c2f2

874

C₂Cl₂

dichloroacetylene

c2cl2

875

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

876

FNO₂

Nitryl fluoride

fno2

877

FONO

Nitrosyl hypofluorite

fono

878

ClNO₂

Nitryl chloride

clno2

879

ClONO

chlorine nitrite

clono

880

BrONO

Bromine nitrite

brono

881

N₂F₂

(Z)-Difluorodiazene

n2f2_z

882

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

883

COFCl

Carbonic chloride fluoride

cofcl

884

CCl₂O

Phosgene

cl2co

885

Cl₂CS

Thiophosgene

cl2cs

886

COBr₂

Carbonic dibromide

cobr2

887

BF₃

Borane, trifluoro-

bf3

888

BF₃^-

Borane, trifluoro- anion

bf3-

889

AlF₃

Aluminum trifluoride

alf3

890

AlF₂Cl

Aluminum chloride difluoride

alclf2

891

ScF₃

Scandium trifluoride

ScF3

892

AlFCl₂

Aluminum dichloride fluoride

alcl2f

893

AlCl₃

Aluminum trichloride

alcl3

894

BBr₃

Boron tribromide

bbr3

895

AlBr₃

Aluminum Bromide

albr3

896

ClO₃

Chlorine trioxide

clo3

897

ClO₃^-

chlorate anion

clo3-

898

BrO₃^-

Bromate anion

bro3-

899

CF₃

Trifluoromethyl radical

cf3

900

CF₃^-

Trifluoromethyl anion

cf3-

901

CF₃⁺

Trifluoromethyl cation

cf3+

902

SiF₃

Silicon trifluoride radical

sif3

903

SiF₃⁺

Silicon trifluoride cation

sif3+

904

CCl₃

Trichloromethyl radical

ccl3

905

CCl₃^-

Trichloromethyl anion

ccl3-

906

CCl₃⁺

Trichloromethyl cation

ccl3+

907

SiCl₃

trichlorosilyl radical

sicl3

908

SiCl₃⁺

trichlorosilyl cation

sicl3+

909

FOOF

Perfluoroperoxide

foof

910

F₂SO

Thionyl Fluoride

f2so

911

ClOOCl

Dichlorine dioxide

cloocl

912

FSSF

Difluorodisulfane

fssf

913

S₂F₂

Thio-thionyl fluoride

s2f2

914

SOCl₂

thionyl chloride

socl2

915

SeOCl₂

selenium oxychloride

seocl2

916

NF₃^-

Nitrogen trifluoride anion

nf3-

917

NF₃⁺

Nitrogen trifluoride cation

nf3+

918

PF₃

Phosphorus trifluoride

pf3

919

AsF₃

Arsenic trifluoride

asf3

920

PCl₃

Phosphorus trichloride

pcl3

921

SbF₃

Antimony Trifluoride

sbf3

922

AsCl₃

Arsenous trichloride

ascl3

923

SbCl₃

Antimony Trichloride

sbcl3

924

PBr₃

Phosphorus tribromide

pbr3

925

AsBr₃

Arsenic tribromide

asbr3

926

NI₃

Nitrogen triiodide

ni3

927

PI₃

Phosphorus triiodide

pi3

928

ClSSCl

Disulfur dichloride

s2cl2

929

SF₃

Sulfur trifluoride

sf3

930

ClF₃

Chlorine trifluoride

clf3

931

BrF₃

Bromine trifluoride

brf3

932

IF₃

iodone trifluoride

if3

933

CHF₂Cl

difluorochloromethane

chf2cl

934

CHFCl₂

fluorodichloromethane

chfcl2

935

CDCl₃

trichloromethane-d

cdcl3

936

SiHCl₃

Trichlorosilane

sihcl3

937

CHF₂I

difluoroiodomethane

chf2i

938

CHFClI

fluorochloroiodomethane

chfcli

939

CHCl₂I

dichloroiodomethane

chcl2i

940

CHClBr₂

Methane, dibromochloro-

chclbr2

941

CHBr₃

bromoform

chbr3

942

CHI₃

Iodoform

chi3

943

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

944

C₂H₂F₂

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

c2h2f2e

945

C₂H₂F₂

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

c2h2f2z

946

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

947

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

948

CHClCHCl

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

chclchcle

949

CHClCHCl

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

chclchclz

950

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

951

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

952

CH₃COF

Acetyl fluoride

ch3cof

953

CH₂ClCHO

chloroacetaldehyde

ch2clcho

954

CH₃COCl

Acetyl Chloride

ch3cocl

955

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

956

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

957

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

958

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

959

CH₂CFCH₃

2-fluoropropene

2fpro

960

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

961

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

962

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

963

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

964

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

965

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

966

CH₃CH₂CH₂Br

n-propyl bromide

prbr

967

CH₃CHBrCH₃

i-propyl bromide

iprbr

968

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

969

C₅H₅

cyclopentadienyl radical

c5h5

970

C₅H₅^-

cylopentadienyl anion

c5h5-

971

C₅H₆

1,3-Cyclopentadiene

c542927

972

C₅H₆

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

c78808

973

C₅H₆

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

c2004695

974

C₅H₆

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

c1574409

975

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

976

C₅H₆

Cyclopropylacetylene

c6746947

977

C₅H₇

1,3-pentadienyl radical

pdyl

978

C₅H₇

cyclopentenyl radical

cpyl

979

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

980

C₅H₈

1,2-Pentadiene

c591957

981

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

982

C₅H₈

1,3-Pentadiene, (E)-

c2004708

983

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

984

C₅H₈

1,4-Pentadiene

c591935

985

C₅H₈

1-pentyne

a1pentyne

986

C₅H₈

2,3-Pentadiene

c591968

987

C₅H₈

Cyclobutane, methylene-

c1120565

988

C₅H₈

Cyclopentene

c142290

989

C₅H₈

Ethenylcyclopropane

c693867

990

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

991

C₅H₁₀

1-Butene, 2-methyl-

c563462

992

C₅H₁₀

2-Butene, 2-methyl-

c513359

993

C₅H₁₀

2-Pentene, (E)-

c646048

994

C₅H₁₀

2-Pentene, (Z)-

c627203

995

C₅H₁₀

Cyclopentane

c287923

996

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

997

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

998

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

999

C₅H₁₂

Butane, 2-methyl-

buta2

1000

C₅H₁₂

Pentane

pentane

1001

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

1002

Si(CH₃)₄

tetramethylsilane

tms

1003

N₂O₃

Dinitrogen trioxide

n2o3

1004

C₃H₂N₂

Malononitrile

c3h2n2

1005

CH₂N₄

1H-Tetrazole

1htz

1006

C₃H₃N₂

imidazolyl radical

1007

C₃H₃N₂^-

imidizolyl anion

im-

1008

C₂H₃N₃

1H-1,2,4-Triazole

c288880

1009

C₄H₄N

pyrrolide radical

c4h4n

1010

C₄H₄N^-

pyrrolide anion

c4h4n-

1011

C₃H₄N₂

1H-Imidazole

1himidaz

1012

C₃H₄N₂

1H-Pyrazole

1hpyraz

1013

C₃H₄N₂

4H-Imidazole

imid4h

1014

C₄H₅N

(E)-2-Butenenitrile

c627269

1015

C₄H₅N

(Z)-2-Butenenitrile

c1190767

1016

C₄H₅N

2H-pyrrole

pyrrole2

1017

C₄H₅N

3H-pyrrole

pyrrole3

1018

C₄H₅N

Cyclopropanecarbonitrile

c5500210

1019

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

1020

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

1021

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

1022

C₄H₆N⁺

pyrrole, protonated

ppyr

1023

C₃H₆N₂

3-Aminopropionitrile

c151188

1024

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

1025

CH₃CH₂CH₂CN

Butanenitrile

c109740

1026

C₅H₈

Bicyclo[2.1.0]pentane

c185944

1027

C₅H₈

Spiropentane

c157404

1028

C₄H₉N

Cyclobutylamine

cbam

1029

C₄H₉N

Pyrrolidine

pyrrolidine

1030

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

1031

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

1032

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

1033

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

1034

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

1035

NH(C₂H₅)₂

diethylamine

dea

1036

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

1037

C₃O₂⁺

Carbon suboxide cation

c3o2+

1038

MgCO₃

Magnesium Carbonate

mgco3

1039

BeCO₃

Beryllium Carbonate

beco3

1040

CaCO₃

Calcium Carbonate

caco3

1041

ONONO

Nitrosyl nitrite

onono

1042

PO₄^---

phosphate

po4---

1043

SO₄^--

sulfate

so4--

1044

HOONO₂

peroxy nitric acid

hoono2

1045

HSO₄^-

bisulfate anion

hso4-

1046

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1047

C₃H₂O₂

Propiolic acid

c3h2o2

1048

CHOCOOH

oxo acetic acid

oaa

1049

H₂SO₄

Sulfuric acid

h2so4

1050

H₂SeO₄

Selenic acid

h2seo4

1051

C₃H₃NO

Oxazole

oxazole

1052

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1053

CH₃NO₃

Methyl nitrate

ch3no3

1054

H₃PO₄

Phosphoric Acid

h3po4

1055

C₄H₄O⁺

Furan cation

furan+

1056

C₄H₄S

Thiophene

furans

1057

C₃H₄O₂

β–Propiolactone

beta

1058

C₃H₄O₂

2-Propenoic acid

propenoic2

1059

C₃H₄O₂

Methyl glyoxal

megly

1060

C₃H₄O₂

propanedial

1061

C₃H₄O₂

propenalol

1062

HOCHCCHOH

allenediol

aldiol

1063

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1064

C₂H₄O₃

trioxolane124

triox

1065

HOCH₂COOH

Hydroxyacetic acid

hac

1066

CH₂CHCONH₂

Acrylamide

c79061

1067

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1068

CH₅N₃S

Hydrazinecarbothioamide

c79196

1069

H₂NCH₂COOH

Glycine

glycine

1070

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

1071

C₄H₆O

cis-2-butenal

butenal2c

1072

C₄H₆O

Cyclobutanone

cbutone

1073

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1074

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1075

CH₂CHOCHCH₂

Vinyl ether

vinylether

1076

CHOCHCHCH₃

2-Butenal

butenal2

1077

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1078

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1079

CH₂CHSCHCH₂

Divinyl sulfide

divis

1080

C₂H₆N₂O

Urea, methyl-

c598505

1081

C₃H₆O₂

1,3-Dioxolane

dioxolane

1082

CH₃CH₂COOH

Propanoic Acid

propanoic

1083

CH₃COOCH₃

methyl acetate

aame

1084

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1085

C₃H₇NO

dimethylformamide

dmf

1086

C₃H₇NO

Propanamide

propanam

1087

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1088

C₄H₈O

Cyclobutanol

c2919235

1089

C₄H₈O

Furan, tetrahydro-

thf

1090

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1091

CH₃COCH₂CH₃

2-Butanone

buta2one

1092

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1093

CHOCH₂CH₂CH₃

Butanal

butanal

1094

C₃H₈O₂

1,3-Propanediol

c504632

1095

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1096

C₃H₈O₂

Methane, dimethoxy-

c109875

1097

C₃H₈O₂

Propylene glycol

c57556

1098

C₃H₈S₂

1,3-Propanedithiol

c109808

1099

C₄H₁₀O

1-Butanol

butanol1

1100

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1101

C₄H₁₀O

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

butanol2

1102

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1103

C₄H₁₀O

Propane, 2-methoxy-

c598538

1104

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1105

C₂H₅SC₂H₅

Diethyl sulfide

etset

1106

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1107

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1108

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1109

FNO₃

Fluorine nitrate

fno3

1110

ClONO₂

Chlorine nitrate

clono2

1111

BrONO₂

Bromine nitrate

brono2

1112

TiCl₄

Titanium tetrachloride

ticl4

1113

ClO₄^-

perchlorate anion

clo4-

1114

BF₄^-

tetrafluoroboron anion

bf4-

1115

ClFO₃

Perchloryl fluoride

clfo3

1116

SO₂F₂

Sulfuryl fluoride

so2f2

1117

SO₂Cl₂

Sulfuryl chloride

so2cl2

1118

F₃NO

Nitrogen trifluoride oxide

f3no

1119

F₃PO

Phosphoryl fluoride

pf3o

1120

Cl₃PO

Phosphoryl chloride

pcl3o

1121

CF₄

Carbon tetrafluoride

cf4

1122

SiF₄

Silicon tetrafluoride

sif4

1123

TiF₄

Titanium tetrafluoride

tif4

1124

CFCl₃

Trichloromonofluoromethane

cfcl3

1125

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1126

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1127

SiCl₄

Silane, tetrachloro-

sicl4

1128

CF₃I

trifluoroiodomethane

cf3i

1129

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1130

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1131

GeCl₄

Germanium Tetrachloride

gecl4

1132

CCl₃I

trichloroiodomethane

ccl3i

1133

CFBr₃

fluorotribromomethane

cfbr3

1134

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1135

CF₂I₂

difluorodiiodomethane

cf2i2

1136

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1137

SiBr₄

Silicon tetrabromide

sibr4

1138

CBr₃I

tribromoiododmethane

cbr3i

1139

CI₄

tetraiodomethane

ci4

1140

SiI₄

silicon tetraiodide

sii4

1141

ClOF₃

Chlorine trifluoride oxide

clof3

1142

C₂HF₃

Trifluoroethylene

c2hf3

1143

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1144

CHClCCl₂

Trichloroethylene

chclccl2

1145

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1146

HClO₄

perchloric acid

hclo4

1147

HSO₃F

Fluorosulfonic acid

hso3f

1148

CF₃OH

trifluoromethanol

cf3oh

1149

CHClCCHCl

1,3-dichloroallene

chclcchcl

1150

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1151

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1152

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1153

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1154

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1155

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1156

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1157

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1158

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1159

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1160

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1161

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1162

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1163

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1164

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1165

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1166

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1167

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1168

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1169

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1170

CH₃CClCHCH₃

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

bute2cl2e

1171

CH₃CClCHCH₃

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

bute2cl2z

1172

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1173

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1174

C₄H₉F

1-fluorobutane

butaf1

1175

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1176

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1177

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1178

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1179

XeF₄

Xenon tetrafluoride

xef4

1180

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1181

NH₃BF₃

Amminetrifluoroboron

nh3bf3

1182

C₆H₂

hexatriyne

c6h2

1183

C₆H₄

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

c6h4e

1184

C₆H₄

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

c6h4z

1185

C₆H₄

Benzyne

benzyne

1186

C₆H₅

phenyl

1187

C₆H₅^-

phenyl anion

phenyl-

1188

C₆H₆

2,4-Hexadiyne

hexadiyne

1189

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1190

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1191

C₆H₆

Trimethylenecycopropane

tmcp

1192

C₆H₆⁺

Benzene cation

c6h6+

1193

C₆H₇⁺

benzene, protonated

c6h7+

1194

C₆H₈

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

c821078

1195

C₆H₈

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

c59660650

1196

C₆H₈

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

hexatri135

1197

C₆H₈

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

hetr234c

1198

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1199

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1200

C₆H₈

3-Methylenecyclopentene

c930267

1201

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1202

C₆H₈

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

c30830207

1203

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1204

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1205

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1206

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1207

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1208

C₆H₁₀

1,5-Hexadiene

c592427

1209

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1210

C₆H₁₀

1-Hexyne

hexyne1

1211

C₆H₁₀

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

hexdi24ee

1212

C₆H₁₀

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

hexdi24ez

1213

C₆H₁₀

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

hexdi24zz

1214

C₆H₁₀

2-Hexyne

c764352

1215

C₆H₁₀

3-Hexyne

hexyne3

1216

C₆H₁₀

cyclohexene

1217

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1218

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1219

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1220

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1221

C₆H₁₂

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

dmcb12t

1222

C₆H₁₂

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

dmcb13t

1223

C₆H₁₂

(E)-2-Hexene

e2hexene

1224

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1225

C₆H₁₂

(E)-hex-3-ene

e3hexene

1226

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1227

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1228

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1229

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1230

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1231

C₆H₁₂

3-methylenepentane

c760214

1232

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1233

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1234

C₆H₁₂

Cyclohexane

cyclohexane

1235

C₆H₁₂

Cyclopentane, methyl-

c96377

1236

C₆H₁₂

Ethylcyclobutane

c4806615

1237

C₆H₁₂

hex-1-ene

hexene1

1238

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1239

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1240

C₆H₁₄

Hexane

hexane

1241

C₆H₁₄

Pentane, 2-methyl-

penta2

1242

C₆H₁₄

Pentane, 3-methyl-

penta3

1243

C₄N₂

2-Butynedinitrile

c4n2

1244

C₄H₂N₂

Fumaronitrile

c4h2n2

1245

C₂H₂N₄

sym-tetrazine

ttz

1246

C₃H₃N₃

1,3,5-Triazine

triazine135

1247

CH₃N₅

5-Aminotetrazole

c4418615

1248

C₄H₄N₂

1,3-Diazine

diazine13

1249

C₄H₄N₂

Pyrazine

pyrazine

1250

C₄H₄N₂

Pyridazine

pyridazine

1251

C₄H₄N₂

Succinonitrile

c110612

1252

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1253

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1254

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1255

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1256

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1257

C₅H₅N

Pyridine

pyridine

1258

B₃N₃H₆

borazine

1259

C₆H₆

Fulvene

fulvene

1260

C₅H₆N⁺

Pyridinium

c5h6n

1261

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1262

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1263

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1264

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1265

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1266

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1267

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1268

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1269

C₅H₉N

Pentanenitrile

c110598

1270

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1271

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1272

C₅H₁₁N

Cyclopentanamine

cypentam

1273

C₅H₁₁N

Piperidine

piper

1274

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1275

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1276

Li₂CO₃

Lithium Carbonate

li2co3

1277

Na₂CO₃

Sodium Carbonate

na2co3

1278

C₂O₄^--

oxalate anion

c2o4

1279

MgSO₄

Magnesium Sulfate

mgso4

1280

N₂O₄

Dinitrogen tetroxide

n2o4

1281

C₂H₂O₄

Oxalic Acid

oxalic

1282

C₂H₃NO₃

Oxamic acid

oxamic

1283

C₄H₄O₂

2(5H)-Furanone

furanone

1284

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1285

C₂H₄N₂O₂

Oxalamide

oxalamide

1286

C₂H₄N₂S₂

Ethanedithioamide

c79403

1287

C₂H₄CO₃

Ethylene carbonate

etco3

1288

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1289

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1290

C₂H₄O₄

Formic acid dimer

fadimer

1291

C₄H₅NO

3-Methylisoxazole

isox3m

1292

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1293

C₄H₅NS

4-Methylthiazole

c693958

1294

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1295

C₅H₆O

2-methylfuran

furan2m

1296

C₅H₆O

3-Methylfuran

furan3m

1297

C₅H₆S

Thiophene, 2-methyl-

c554143

1298

C₅H₆S

Thiophene, 3-methyl-

c616444

1299

C₄H₆O₂

2,3-Butanedione

c431038

1300

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1301

C₄H₆O₂

Crotonic Acid

crot

1302

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1303

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1304

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1305

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1306

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1307

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1308

C₄H₆OS

Vinyl sulfoxide

c1115157

1309

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1310

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1311

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1312

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1313

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1314

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1315

C₄H₇NO

2-Pyrrolidinone

c616455

1316

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1317

C₄H₇NO

Methacrylamide

c79390

1318

C₄H₇NO

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

c1120645

1319

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1320

C₃H₇ONO

Propyl nitrite

prono

1321

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1322

CH₃CH(NH₂)COOH

Alanine

alanine

1323

CH₃NHCH₂COOH

Sarcosine

sarcosine

1324

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1325

NH₂COOC₂H₅

Urethane

urethane

1326

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1327

C₅H₈O

Cyclopentanone

c120923

1328

C₅H₈O

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

c1487156

1329

C₅H₈O

Methyl cyclopropyl ketone

c765435

1330

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1331

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1332

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1333

C₄H₈O₂

1,3-Dioxane

dioxan13

1334

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1335

C₄H₈O₂

1,4-Dioxane

dioxan14

1336

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1337

C₄H₈OS

s-Ethyl thioacetate

c625605

1338

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1339

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1340

C₄H₉NO

Butanamide

c541355

1341

C₄H₉NO

Propanamide, 2-methyl-

c563837

1342

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1343

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1344

C₅H₁₀O

2-methylbutyraldehyde

2meba

1345

C₅H₁₀O

2-Pentanone

mpk

1346

C₅H₁₀O

Cyclopentanol

c96413

1347

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1348

C₅H₁₀O

Pentanal

pal

1349

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1350

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1351

C₅H₁₀S

Cyclopentanethiol

c1679078

1352

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1353

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1354

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1355

C₄H₁₀O₂

1,3-Butanediol

budiol13

1356

C₄H₁₀O₂

1,4-Butanediol

budiol14

1357

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1358

C₄H₁₀OS

Diethyl sulfoxide

c70291

1359

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1360

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1361

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1362

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1363

C₅H₁₂O

1-Pentanol

pentanol1

1364

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1365

C₅H₁₂O

2-Pentanol

peol2

1366

C₅H₁₂O

3-Pentanol

pentan3ol

1367

C₅H₁₂O

Butane, 1-methoxy-

meobu

1368

C₅H₁₂O

Propane, 1-ethoxy-

proet

1369

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1370

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1371

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1372

C₅H₁₂S

1-Pentanethiol

c110667

1373

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1374

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1375

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1376

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1377

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1378

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1379

C₅H₁₂S

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

c6163640

1380

ClCOClCO

Oxalyl chloride

oxcl

1381

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1382

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1383

B₂F₄

Diboron tetrafluoride

b2f4

1384

B₂Cl₄

Diboron tetrachloride

b2cl4

1385

C₂F₄

Tetrafluoroethylene

c2f4

1386

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1387

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1388

CFClCClF

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

cfclcclf

1389

CFClCFCl

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

cfclcfcl

1390

C₂FCl₃

fluorotrichloroethene

c2fcl3

1391

C₂Cl₄

Tetrachloroethylene

c2cl4

1392

CF₃OF

Trifluoromethylhypofluorite

cf3of

1393

SOF₄

Sulfur tetrafluoride oxide

sof4

1394

AsF₅

Arsenic pentafluoride

asf5

1395

PCl₅

Phosphorus pentachloride

pcl5

1396

SF₅

Sulfur pentafluoride

sf5

1397

SF₅⁺

pentafluoro sulfur cation

sf5+

1398

SbCl₅

Antimony pentachloride

sbcl5

1399

BrF₅

bromine pentafluoride

brf5

1400

ClF₅

chlorinepentafluoride

clf5

1401

IF₅

pentafluoroiodine

if5

1402

CF₃CHO

trifluoroacetaldehyde

cf3cho

1403

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1404

CHFClCHClF

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

chfclchclf

1405

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1406

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1407

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1408

CHFClCHFCl

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

chfclchfcl

1409

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1410

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1411

CF₃COOH

trifluoroacetic acid

cf3cooh

1412

C₄H₃ClO

Furan, 2-chloro

fur2cl

1413

C₄H₃ClO

Furan,3-chloro

fur3cl

1414

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1415

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1416

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1417

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1418

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1419

C₄H₈Cl₂

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

c2211678

1420

C₄H₈Cl₂

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

c4028562

1421

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1422

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1423

C₄H₈O₂

Butanoic acid

bua

1424

C₆H₅CH₂

benzyl radical

benzyl

1425

C₆H₅CH₃

toluene

1426

C₇H₈

cycloheptatriene

cht

1427

C₇H₈

Norbornadiene

norbor

1428

C₇H₈

Quadricyclane

qucy

1429

C₇H₁₂

Norbornane

nor

1430

C₇H₁₄

cycloheptane

c7h14

1431

C₇H₁₆

2-methylhexane

2mhex

1432

C₇H₁₆

3-methylhexane

hex3m

1433

C₇H₁₆

heptane

1434

C₆H₇N

2-Methylpyridine

1435

C₆H₅NH₂

aniline

1436

C₆H₁₃N

2-Methylpiperidine

pip2m

1437

C₆H₁₃N

cyclohexanamine

cham

1438

C₆H₁₅N

triethylamine

tea

1439

N₂O₅

Dinitrogen pentoxide

n2o5

1440

C₄H₂O₃

Maleic Anhydride

malan

1441

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1442

C₆H₅O

phenoxy radical

phenoxy

1443

C₅H₅NO

2(1H)-Pyridinone

c72762006

1444

C₅H₅NO

2(3H)-Pyridinone

c9000048

1445

C₅H₅NO

2(5H)-Pyridinone

c9000037

1446

C₅H₅NO

2-Pyridinol

c109104

1447

C₅H₅NO

3(2H)-Pyridinone

c9000004

1448

C₅H₅NO

3(4H)-Pyridinone

c9000026

1449

C₅H₅NO

3(6H)-Pyridinone

c9000015

1450

C₅H₅NO

3-Pyridinol

c109002

1451

C₅H₅NO

4(1H)-Pryidinone

c9000060

1452

C₅H₅NO

4(3H)-Pryidinone

c9000059

1453

C₅H₅NO

4-Pyridinol

c626642

1454

C₆H₅OH

phenol

1455

C₆H₆O

2,4-Cyclohexadienone

c24599573

1456

C₆H₆O

2,5-Cyclohexadienone

c5664335

1457

C₆H₅SH

Benzenethiol

phsh

1458

HO₂CCHNH₂CH₂OH

Serine

serine

1459

C₅H₈O₂

Acetylacetone

acac

1460

C₄H₈O₂S

Sulfolane

sulfolane

1461

C₇H₁₀

Norbornene

norbornene

1462

CH(C₂H₃)₃

trivinyl methane

tvm

1463

C₆H₁₀O

cyclohexanone

chexo

1464

C₆H₁₂O

hexanal

c6h12o

1465

C₃H₇OC₃H₇

di-n-propyl ether

propr

1466

CF₃COO^-

trifluoro acetate anion

cf3coo-

1467

CF₃COF

trifluoroacetyl fluoride

cf3cof

1468

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1469

PF₆

Hexafluorophosphate neutral

pf6

1470

PF₆^-

Hexafluorophosphate ion

pf6-

1471

SeF₆

Selenium hexafluoride

sef6

1472

SF₅Cl

sulfur chloropentafluoride

sf5cl

1473

CF₃CHF₂

pentafluoroethane

cf3chf2

1474

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1475

CF₃CHCl₂

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

cf3chcl2

1476

CHCl₂CClF₂

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

chcl2cclf2

1477

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1478

C₆H₅F

Fluorobenzene

bzf

1479

C₆H₅Cl

chlorobenzene

bzcl

1480

C₆H₅Br

bromobenzene

bzbr

1481

C₈H₆

Calicene

calicene

1482

C₆H₅CCH

phenylacetylene

phac

1483

C₈H₆

benzocyclobutadiene

bcbd

1484

C₈H₆

Pentalene

pentalene

1485

C₆H₅CHCH₂

Styrene

styrene

1486

C₈H₈

cyclooctatetraene

cot

1487

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1488

CH₃C₆H₄CH₃

meta-xylene

mxylene

1489

CH₃C₆H₄CH₃

paraxylene

pxylene

1490

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1491

C₈H₁₆

cyclooctane

cyclooct

1492

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1493

C₈H₁₈

Octane

c8h18

1494

C₆H₅CN

phenyl cyanide

phcn

1495

C₆H₁₂N₂

Triethylenediamine

ted

1496

C₄O₄^--

squarate dianion

c4o4--

1497

S₈

Octasulfur

1498

C₆H₄O₂

parabenzoquinone

pbq

1499

C₄H₄N₂O₂

Uracil

uracil

1500

C₆H₅OCH₃

Anisole

anisole

1501

C₅H₉NO₂

Proline

proline

1502

C₆H₁₂O₂

Methyl pivalate

c598981

1503

C₆H₁₂O₂

Hexanoic acid

hexa

1504

C₄F₄

tetrafluorcyclobutadiene

c4f4

1505

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1506

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1507

CF₂ClCF₂Cl

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

cf2clcf2cl

1508

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1509

CF₂ClCFCl₂

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

cf2clcfcl2

1510

CF₃CCl₃

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

cf3ccl3

1511

C₂F₆

hexafluoroethane

c2f6

1512

C₂Cl₆

hexachloroethane

c2cl6

1513

IF₇

Iodine heptafluoride

if7

1514

C₆H₄F₂

metadifluorobenzene

mdfb

1515

C₆H₄F₂

orthodifluorobenzene

odfb

1516

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1517

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1518

C₉H₈

Indene

indene

1519

C₉H₈

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

snt

1520

C₉H₁₂

n-propyl benzene

prbz

1521

C₉H₂₀

Nonane

nonane

1522

C(CN)₄

tetracyanomethane

c5n4

1523

C₅H₄N₄

purine

1524

C₈H₇N

Indole

indole

1525

C₃H₃N₃O₃

cyanuric acid

cyanuric

1526

C₆H₅NO₂

Nitrobenzene

c6h5no2

1527

C₆H₅COOH

benzoic acid

benzo

1528

CH₃COC₆H₅

acetophenone

acph

1529

C₃Cl₃N₃

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

c3cl3n3

1530

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1531

C₁₀H₈

Azulene

azu

1532

C₁₀H₈

naphthalene

naph

1533

C₁₀H₁₆

adamantane

1534

C₆N₄

Tetracyanoethylene

tcne

1535

C₆N₄^-

tetracyanoethylene anion

tcne-

1536

C₁₀H₂₂

Decane

decane

1537

C₄F₆

perfluorobutadiene

c4f6

1538

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1539

C₃F₈

perfluoropropane

c3f8

1540

Fe(CO)₅

Iron pentacarbonyl

ipc

1541

Fe(C₅H₅)₂

ferrocene

fecp2

1542

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1543

C₁₂H₈

Acenaphthylene

acenaph

1544

C₁₂H₈

biphenylene

biph

1545

C₁₂H₁₀

biphenyl

1546

C₁₂H₁₀

Heptalene

heptalene

1547

C₆H₁₂O₆

Inositol

inositol

1548

C₆F₆

hexafluorobenzene

c6f6

1549

S₂F₁₀

disulphur decafluoride

s2f10

1550

C₁₄H₁₀

Anthracene

anth

1551

C₁₄H₁₀

Phenanthrene

phenanthrene

1552

C₁₂H₁₀N₂

azobenzene

1553

C₆H₅COC₆H₅

benzophenone

1554

C₁₆H₁₀

Pyrene

pyrene

1555

C₁₈H₁₂

Tetracene

tetracene

1556

C₁₉H₁₆

Triphenylmethane

tpm

1557

C₂₄H₁₂

Coronene

coronene

1558

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