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 MP3=FULL /cc-pVTZ

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	LiH⁺	lithium hydride cation	²Σ	C_∞v
13	BeH	beryllium monohydride	²Σ	C_∞v
14	MgH	magnesium monohydride	²Σ	C_∞v
15	TiH	Titanium monohydride	⁴Φ	C_∞v
16	ZnH⁺	Zinc, protonated
17	BeH₂⁺	Beryllium dihydride cation
18	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
19	Al	Aluminum atom	²P	K_h
20	Al^-	Aluminum atom anion	³P	K_h
21	Al⁺	Aluminum atom cation	¹S	K_h
22	Sc	Scandium atom	²D	K_h
23	Sc⁺	Scandium cation	³D	K_h
24	BH	Boron monohydride	¹Σ	C_∞v
25	BH	Boron monohydride	³Π	C_∞v
26	ScH	Scandium monohydride	¹Σ	C_∞v
27	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
28	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
29	BH₂^-	boron dihydride anion	¹A₁	C_2v
30	BH₃⁺	boron trihydride cation	²B₂	C_2v
31	BH₃⁺	boron trihydride cation		C_2v
32	AlH₃	aluminum trihydride	¹A₁^'	D_3h
33	AlH₃^-	aluminum trihydride anion		C_3v
34	ScH₃	Scandium trihydride	¹A₁^'	D_3h
35	ScH₃	Scandium trihydride	¹A₁	C_3v
36	BH₄	borohydride	²B₂	C_2v
37	BH₄^-	borohydride anion	¹A₁	T_d
38	C	Carbon atom	³P₀	K_h
39	C^-	Carbon atom anion	²D	K_h
40	Si^-	Silicon atom anion	⁴S	K_h
41	SiH	Silylidyne	²Π	C_∞v
42	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
43	GeH	germylidene	²Π	C_∞v
44	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
45	CH₂	Methylene	³B₁	C_2v
46	CH₂	Methylene	³Σ_G	D_∞h
47	CH₂	Methylene	¹A₁	C_2v
48	CH₂^-	methylene anion	²B₁	C_2v
49	CH₂⁺	methylene cation	²A₁	C_2v
50	CH₂⁺	methylene cation	²Π	D_∞h
51	SiH₂	silicon dihydride	¹A₁	C_2v
52	SiH₂	silicon dihydride	³B₁	C_2v
53	GeH₂	germylene	¹A₁	C_2v
54	CH₃	Methyl radical	²A₁	D_3h
55	CH₃^-	methyl anion	¹A₁	C_3v
56	CH₃⁺	methyl cation	¹A₁^'	D_3h
57	SiH₃	Silyl radical	²A₁	C_3v
58	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
59	CH₄	Methane	¹A₁	T_d
60	CH₄^-	Methane anion	²A₁	T_d
61	SiH₂D₂	silane-d2
62	SiH₄	Silane	¹A₁	T_d
63	GeH₄	Germane	¹A₁	T_d
64	SiH₅⁺	Silane, protonated
65	N	Nitrogen atom	⁴S	K_h
66	P	Phosphorus atom	⁴S	K_h
67	V	Vanadium atom	⁴F	K_h
68	V⁺	Vanadium atom cation	⁵D	K_h
69	As	Arsenic atomic	⁴S	K_h
70	As^-	Arsenic anion	³P	K_h
71	As⁺	Arsenic cation	³P	K_h
72	PH	phosphorus monohydride	³Σ^-	C_∞v
73	NH₂	Amino radical	²B₁	C_2v
74	NH₂⁺	Amino cation	³B₁	C_2v
75	NH₂⁺	Amino cation	¹A₁	C_2v
76	NH₃	Ammonia	¹A₁	C_3v
77	NH₃^-	Ammonia anion	²A₁	C_3v
78	NH₃⁺	ammonia cation	²A₂^"	D_3h
79	PH₃	Phosphine	¹A₁	C_3v
80	PH₃⁺	Phosphine cation	²A₁	C_3v
81	AsH₃	Arsine	¹A₁	C_3v
82	NH₄	Ammonium radical
83	NH₄⁺	ammonium cation	¹A₁	T_d
84	PH₄	Phosphoranyl radical
85	PH₄⁺	phosphonium cation
86	O	Oxygen atom	³S	K_h
87	S	Sulfur atom	³P	K_h
88	S	Sulfur atom
89	S^-	Sulfur atom anion	²P	K_h
90	S⁺	Sulfur atom cation	⁴S	K_h
91	Se	Selenium atom	³P	K_h
92	Se^-	Selenium atom anion	²P	K_h
93	Se⁺	Selenium atom cation	⁴S	K_h
94	OH	Hydroxyl radical	²Π	C_∞v
95	OH^-	hydroxide anion	¹Σ	C_∞v
96	OH⁺	hydoxyl cation	³Σ	C_∞v
97	HS	Mercapto radical	²Π	C_∞v
98	HS^-	mercapto anion	¹Σ	C_∞v
99	HS⁺	sulfur monohydride cation	³Σ	C_∞v
100	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
101	HSe	Selenium monohydride	²Π	C_∞v
102	HSe^-	selenium monohydride anion	¹Σ	C_∞v
103	HSe⁺	selenium monohydride cation	³Σ	C_∞v
104	H₂O	Water	¹A₁	C_2v
105	H₂O^-	water anion	²A₁	C_2v
106	H₂O^-	water anion	²A^'	C_s
107	H₂O⁺	water cation	²B₁	C_2v
108	HDO	Water-d1	¹A₁	C_2v
109	H₂S	Hydrogen sulfide	¹A₁	C_2v
110	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
111	H₂Se	Hydrogen selenide	¹A₁	C_2v
112	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
113	H₃O⁺	hydronium cation	¹A₁	C_3v
114	H₃S⁺	Sulfonium cation	¹A₁	C_3v
115	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
116	F	Fluorine atom	²P	K_h
117	F^-	Fluorine atom anion	¹S	K_h
118	F⁺	Fluorine atom cation	³S	K_h
119	F⁺	Fluorine atom cation	¹D	K_h
120	Cl	Chlorine atom	²P	K_h
121	Cl^-	Chlorine atom anion	¹S	K_h
122	Cl⁺	Chlorine atom cation	³P	K_h
123	Cl⁺	Chlorine atom cation	¹D	K_h
124	Br	Bromine atom	²P	K_h
125	Br^-	Bromine atom anion	¹S	K_h
126	Br⁺	Bromine atom cation	³P	K_h
127	HF	Hydrogen fluoride	¹Σ	C_∞v
128	HCl⁺	hydrogen chloride cation	²Π	C_∞v
129	HBr	hydrogen bromide	¹Σ	C_∞v
130	HBr^-	hydrogen bromide anion	²Σ	C_∞v
131	HBr⁺	hydrogen bromide cation	²Π	C_∞v
132	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
133	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
134	Ne	Neon atom	¹S	K_h
135	Ne	Neon atom
136	Kr	Krypton atom	¹S	K_h
137	Kr⁺	Krypton cation	²P	K_h
138	HeLi⁺	Helium Lithium cation
139	NeH	neon hydrogen	²Σ	C_∞v
140	ArH⁺	Argon hydride cation	¹Σ	C_∞v
141	KrH⁺	Protonated Krypton	¹Σ	C_∞v
142	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
143	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
144	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
145	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
146	Be₂	Beryllium diatomic	³Π_g	D_∞h
147	BeMg	Beryllium Magnesium	¹Σ	C_∞v
148	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
149	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
150	LiB	Lithium boride	³Π	C_∞v
151	LiAl	Lithium Aluminum
152	NaAl	Sodium aluminum	¹Σ	C_∞v
153	BeB	Beryllium monoboride	²Π	C_∞v
154	B₂	Boron diatomic	³Σ_g	D_∞h
155	B₂	Boron diatomic	¹Σ_g	D_∞h
156	B₂	Boron diatomic	⁵Σ_u	D_∞h
157	B₂⁺	Boron diatomic cation	²Π	D_∞h
158	BAl	Boron Aluminum	³Σ	C_∞v
159	BGa	Boron Gallium	³Σ	C_∞v
160	AlGa	Aluminum Gallium	³Σ	C_∞v
161	AlGa	Aluminum Gallium	¹Σ	C_∞v
162	Ga₂	Gallium diatomic	³P_iu
163	HBBH	Diborane(2)	³Σ_G	D_∞h
164	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
165	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
166	B₂H₆	Diborane	¹A_g	D_2h
167	B₂H₆⁺	Diborane cation
168	Ga₂H₆	digallane	¹A_G	D_2h
169	BeC	Beryllium Carbide	³Σ^-	C_∞v
170	BeC	Beryllium Carbide
171	CaC	Calcium monocarbide
172	AlC	Aluminum carbide	⁴Σ	C_∞v
173	BSi	Boron silicide	⁴Σ	C_∞v
174	BSi	Boron silicide	²Σ	C_∞v
175	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
176	C₂	Carbon diatomic	³Σ_g^-
177	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
178	SiC	silicon monocarbide	³Σ	C_∞v
179	SiC	silicon monocarbide	¹Σ	C_∞v
180	SiGe	Silicon Germanium
181	C₂H	Ethynyl radical	²Σ	C_∞v
182	C₂H^-	Ethynyl anion	¹Σ	C_∞v
183	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
184	C₂H₂⁺	acetylene cation
185	H₂CC^-	vinylidene anion
186	HCCH^-	acetylene anion
187	HCCH^-	acetylene anion
188	CH₃Li	methyl lithium	¹A₁	C_3v
189	CH₂BH	methyleneborane	¹A₁	C_2v
190	C₂H₃	vinyl	²A^'	C_s
191	C₂H₃^-	vinyl anion	¹A^'	C_s
192	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
193	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
194	C₂H₄^-	Ethylene anion	²A_g	C_2h
195	C₂H₄⁺	Ethylene cation	²B₃	D₂
196	Si₂H₄	Disilene
197	CH₃BH₂	methylborane	¹A^'	C_s
198	C₂H₅	Ethyl radical	²A^'	C_s
199	C₂H₆	Ethane	¹A_1g	D_3d
200	Si₂H₆	disilane	¹E_u	D_3d
201	LiP	Lithium monophosphide
202	LiP	Lithium monophosphide
203	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
204	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
205	MgN	Magnesium Nitride
206	MgN	Magnesium Nitride
207	BP	Boron monophosphide	³Π	C_∞v
208	BP	Boron monophosphide	¹Σ	C_∞v
209	AlP	Aluminum monophosphide	³Σ	C_∞v
210	AlP	Aluminum monophosphide	³Π	C_∞v
211	AlP	Aluminum monophosphide	¹Σ	C_∞v
212	GaP	Gallium monophosphide	³Σ	C_∞v
213	GaP	Gallium monophosphide	¹Σ	C_∞v
214	GaAs	Gallium arsenide	³Π
215	GaAs	Gallium arsenide	¹Σ
216	BN	boron nitride	³Π	C_∞v
217	BN	boron nitride	¹Σ	C_∞v
218	CN	Cyano radical	²Σ	C_∞v
219	CN^-	cyanide anion	¹Σ	C_∞v
220	SiP	Silicon monophosphide	²Π	C_∞v
221	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
222	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
223	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
224	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
225	HCN	Hydrogen cyanide	¹Σ	C_∞v
226	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
227	HNC⁺	hydrogen isocyanide cation
228	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
229	LiNH₂	lithium amide
230	HBNH	Boranimine	¹Σ	C_∞v
231	N₂H₂	(E)-diazene	¹A_g	C_2h
232	N₂H₂	(Z)-Diazene	¹A₁	C_2v
233	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
234	CH₂NH	Methanimine	¹A^'	C_s
235	CH₂NH⁺	Methanimine cation
236	CHNH₂	aminomethylene
237	CHNH₂⁺	Aminocarbene cation
238	BH₂NH₂	Boranamine
239	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
240	N₂H₄	Hydrazine	¹A	C₂
241	N₂H₄⁺	hydrazine cation	²A_G	C_2h
242	CH₃NH₂	methyl amine	¹A^'	C_s
243	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
244	SiH₃NH₂	Silane, amino
245	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
246	BH₃PH₃	borane phosphine
247	BH₃NH₃	borane ammonia	¹A₁	C_3v
248	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
249	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
250	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
251	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
252	N₂H₇⁺	ammonia ammonium dimer
253	LiO	lithium oxide	²Σ	C_∞v
254	LiS	Lithium monosulfide	²Π	C_∞v
255	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
256	NaO	sodium monoxide	²Σ	C_∞v
257	NaS	Sodium sulfide	²Π	C_∞v
258	CaO	Calcium monoxide	¹Σ	C_∞v
259	CaS	Calcium sulfide	¹Σ	C_∞v
260	BO	boron monoxide	²Σ	C_∞v
261	ScO	Scandium monoxide	²Σ	C_∞v
262	CO	Carbon monoxide	¹Σ	C_∞v
263	CO^-	carbon monoxide anion	²Π	C_∞v
264	CO⁺	carbon monoxide cation	²Σ	C_∞v
265	TiO	Titanium monoxide	³Δ	C_∞v
266	GeO	Germanium monoxide	¹Σ	C_∞v
267	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
268	GeS	Germanium monosulfide	¹Σ	C_∞v
269	SiSe	Silicon Monoselenide
270	SiSe⁺	Silicon Monoselenide cation
271	NO	Nitric oxide	²Π	C_∞v
272	NO^-	nitric oxide anion	³Σ	C_∞v
273	NO⁺	nitric oxide cation	¹Σ	C_∞v
274	NS	Mononitrogen monosulfide	²Π	C_∞v
275	PO	Phosphorus monoxide	²Π	C_∞v
276	PS	phosphorus sulfide	²Σ	C_∞v
277	VO	Vanadium monoxide	⁴Σ^-
278	NSe	Nitrogen monoselenide	²Π	C_∞v
279	AsS	Arsenic monosulfide	²Π	C_∞v
280	PSe	Phosphorus monoselenide	²Π	C_∞v
281	AsSe	Arsenic monoselenide	²Π	C_∞v
282	O₂	Oxygen diatomic	³Σ_g	D_∞h
283	O₂^-	oxygen diatomic anion	²Π	D_∞h
284	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
285	SO	Sulfur monoxide	³Σ	C_∞v
286	SO⁺	sulfur monoxide cation	²Π	C_∞v
287	S₂	Sulfur diatomic	³Σ_g	D_∞h
288	SeO	Selenium monoxide	³Σ	C_∞v
289	LiOH	lithium hydroxide	¹Σ	C_∞v
290	BeOH	beryllium monohydroxide	²A^'	C_s
291	BeOH	beryllium monohydroxide	²Σ	C_∞v
292	HBO	Boron hydride oxide	¹Σ	C_∞v
293	COH	Hydroxymethylidyne
294	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
295	HCO^-	formyl anion	¹A^'	C_s
296	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
297	NOH	Hydroxyimidogen	³A^"	C_s
298	NOH⁺	O-protonated nitric oxide	²A^'	C_s
299	HO₂	Hydroperoxy radical	²A^"	C_s
300	HO₂⁺	Hydroperoxy cation	³A^"	C_s
301	HSO⁺	Sulfur Monoxide, S-protonated
302	SOH	Sulfur Hydroxide
303	SOH⁺	Sulfur Monoxide, protonated
304	H₂CO	Formaldehyde	¹A₁	C_2v
305	H₂CO^-	formaldehyde anion	²A^'	C_s
306	H₂CO^-	formaldehyde anion
307	H₂CO⁺	formaldehyde cation	²B₂	C_2v
308	H₂CS	Thioformaldehyde	¹A₁	C_2v
309	H₂CS^-	thioformaldehyde anion
310	H₂CS^-	thioformaldehyde anion
311	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
312	H₂NO	nitroxide	²B₁	C_2v
313	H₂NO	nitroxide	²A^'	C_s
314	H₂O₂	Hydrogen peroxide	¹A	C₂
315	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
316	H₂OO	water oxide
317	HOSH	hydrogen thioperoxide
318	H₂S₂	Disulfane	¹A	C₂
319	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
320	CH₂OH	Hydroxymethyl radical	²A	C₁
321	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
322	CH₃O^-	methoxy anion	¹A₁	C_3v
323	CH₃O⁺	Methoxy cation	³A₁	C_3v
324	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
325	NH₂OH	hydroxylamine	¹A^'	C_s
326	NH₂OH⁺	Hydroxylamine cation
327	H₂POH	Phosphinous acid	¹A₁^'	CS trans
328	H₂POH	Phosphinous acid	¹A₁^'	CS cis
329	H₃PO	Phosphine oxide	¹A₁	C_3v
330	NH₂SH	Thiohydroxylamine
331	NH₂SH	Thiohydroxylamine
332	NH₃S	sulfidoazane
333	CH₃OH	Methyl alcohol	¹A^'	C_s
334	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
335	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
336	CH₃SH	Methanethiol	¹A^'	C_s
337	CH₃SH⁺	Methanethiol cation	²A^"	C_s
338	SiH₃OH	silanol
339	NH₂OH₂⁺	protonated hydroxylamine
340	NH₃OH⁺	N-protonated hydroxylamine
341	H₂OH₂O	water dimer	¹A^'	C_s
342	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
343	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
344	LiF	lithium fluoride	¹Σ	C_∞v
345	LiCl	lithium chloride	¹Σ	C_∞v
346	NaF	sodium fluoride	¹Σ	C_∞v
347	NaF⁺	sodium fluoride cation	²Σ	C_∞v
348	NaCl	Sodium Chloride	¹Σ	C_∞v
349	LiBr	Lithium Bromide	¹Σ	C_∞v
350	LiF⁺	lithium fluoride cation	²Π	C_∞v
351	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
352	TiCl	Titanium Monochloride	⁴Σ	C_∞v
353	ZnF	Zinc monofluoride	²Σ	C_∞v
354	CaBr	Calcium monobromide
355	AlCl	Aluminum monochloride	¹Σ	C_∞v
356	ScF	Scandium monofluoride	¹Σ	C_∞v
357	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
358	AlBr	Aluminum monobromide
359	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
360	CF	Fluoromethylidyne	²Π	C_∞v
361	SiF	silicon monofluoride	²Π	C_∞v
362	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
363	CBr	Carbon monobromide	²Π	C_∞v
364	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
365	GeCl⁺	Germanium monochloride cation
366	SiBr	Silicon monobromide	²Π	C_∞v
367	SiBr⁺	Silicon monobromide cation
368	NCl	nitrogen monochloride	³Σ	C_∞v
369	AsF	Arsenic monofluoride	³Σ	C_∞v
370	AsCl	Arsenic monochloride	³Σ	C_∞v
371	PBr	Phosphorus monobromide
372	FO	Oxygen monofluoride	²Π	C_∞v
373	SF	Monosulfur monofluoride	²Π	C_∞v
374	SCl	sulfur monochloride	²Π	C_∞v
375	BrO	Bromine monoxide	²Π	C_∞v
376	SeF	Selenium monofluoride	²Π	C_∞v
377	SeCl	Selenium monochloride	²Π	C_∞v
378	BrCl	Bromine monochloride	¹Σ	C_∞v
379	F₂	Fluorine diatomic	¹Σ_g	D_∞h
380	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
381	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
382	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
383	ClF⁺	clorine monofluoride cation	²Π	C_∞v
384	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
385	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
386	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
387	BrF	Bromine monofluoride	¹Σ	C_∞v
388	Br₂	Bromine diatomic	¹Σ_g	D_∞h
389	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
390	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
391	HCF	Fluoromethylene	¹A^'	C_s
392	HCF	Fluoromethylene	³A^"	C_s
393	HOCl	hypochlorous acid	¹A^'	C_s
394	HOCl⁺	hypochlorous acid cation
395	F₂H⁺	Fluorine, protonated	¹A^'	C_s
396	ClFH⁺	Chlorine fluoride, F-protonated
397	FClH⁺	Chlorine fluoride, Cl-protonated
398	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
399	CH₂Br	bromomethyl radical
400	CH₂F	fluoromethyl radical	²A	C_s
401	CH₂F⁺	fluoromethyl cation
402	CH₂Cl⁺	chloromethyl cation
403	CH₂Cl	chloromethyl radical	²A^'	C_s
404	CH₂Cl	chloromethyl radical	²B₁	C_2v
405	NH₂Cl	chloramine	¹A^'	C_s
406	CH₃F⁺	methyl fluoride cation
407	CH₃F	Methyl fluoride	¹A₁	C_3v
408	CH₃Cl	Methyl chloride	¹A₁	C_3v
409	SiH₃Cl	chlorosilane	¹A₁	C₁
410	CH₃Br	methyl bromide	¹A₁	C_3v
411	SiH₃Br	bromosilane	¹A₁	C_3v
412	CH₃ClH⁺	methyl chloride, protonated
413	NH₄Cl	Ammonium chloride
414	LiNe⁺	Lithium Neon cation
415	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
416	Ar₂	Argon diatomic	¹S_g	D_∞h
417	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
418	Li₃	Lithium trimer	²B₂	C_2v
419	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
420	C₃	carbon trimer	¹Σ_g	D_∞h
421	C₃	carbon trimer	¹A₁	C_2v
422	C₃H₃	cyclopropenyl radical	²A^'	C_s
423	C₃H₄	cyclopropene	¹A₁	C_2v
424	CH₃CCH	propyne	¹A^'	C_3v
425	C₃H₅	Allyl radical	²A^"	C_s
426	CH₂CHCH₃	Propene	¹A^'	C_s
427	C₃H₇	n-Propyl radical	²A^"	C₁
428	C₃H₇⁺	cyclopropane, protonated
429	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
430	C₃H₈	Propane	¹A₁	C_2v
431	Si₃H₈	trisilane
432	LiCN	lithium cyanide	¹Σ	C*V LiCN
433	LiCN	lithium cyanide	¹A^'	C_s
434	LiCN	lithium cyanide	¹Σ	C*V LiNC
435	NaCN	Sodium Cyanide	¹Σ	C_∞v
436	NaCN	Sodium Cyanide	¹A	C_s
437	NaCN	Sodium Cyanide	¹Σ	C_∞v
438	ZnCN	Zinc monocyanide	²Σ	C_∞v
439	ZnNC	Zinc isocyanide	²Σ	C_∞v
440	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
441	NCN	Cyanoimidogen	³Σ_g	D_∞h
442	NCN	Cyanoimidogen	¹Σ_g	D_∞h
443	N₃	azide radical	²Π_g	D_∞h
444	N₃⁺	azide cation	³Σ_g	D_∞h
445	N₃⁺	azide cation	³Σ	C_∞v
446	HCCN	cyanomethylene	³A^"	C_s
447	HCCN	cyanomethylene	³Σ	C_∞v
448	HCCN	cyanomethylene
449	HN₃⁺	Hydrazoic acid cation
450	HNCNH	diiminomethane	¹A	C₂
451	NH₂CN	cyanamide	¹A₁	C_2v
452	HNNNH⁺	1,2-Triazadienium
453	NH₂NN⁺	hydrazoic acid, protonated
454	CH₃CN	Acetonitrile	¹A₁	C_3v
455	CH₃CN^-	acetonitrile anion	²E	C_3v
456	CHNCH₂	2H-Azirine
457	CHNHCH	1H-Azirine
458	H₂CCNH	Ethenimine
459	H₂CNCH	methyleneaminomethylene
460	HCCNH₂	Ethynamine
461	HCNCH₂⁺	2H-Azirine cation
462	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
463	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
464	NH₂CNH⁺	cyanamide, cn protonated
465	NH₃CN⁺	cyanamide, amine protonated
466	CH₂CHNH	vinylazine	²A^"	CS cis
467	CH₂CHNH	vinylazine	²A^"	CS trans
468	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
469	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
470	CH₃CH₂NH₂	Ethylamine
471	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
472	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
473	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
474	Li₂O	dilithium oxide	¹Σ_g	D_∞h
475	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
476	Li₂S	dilithium sulfide	¹A₁	C_2v
477	Na₂O	disodium monoxide	¹Σ_g	Linear
478	Na₂O	disodium monoxide	¹A₁	C_2v
479	Na₂S	Sodium sulfide
480	Na₂S	Sodium sulfide
481	NaO₂	Sodium superoxide
482	CCO	Dicarbon monoxide	³Σ	C_∞v
483	CCO	Dicarbon monoxide	¹Π	C_∞v
484	NCO	isocyanato radical	²Π	C_∞v
485	N₂O	Nitrous oxide	¹Σ	C_∞v
486	N₂O^-	Nitrous oxide anion	²A^'	C_s
487	OCS	Carbonyl sulfide	¹Σ	C_∞v
488	CS₂	Carbon disulfide	¹Σ_g	D_∞h
489	TiO₂	Titanium dioxide	¹A₁	C_2v
490	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
491	OCSe	Carbonyl selenide	¹Σ	C_∞v
492	SCSe	Carbon sulfide selenide
493	CSe₂	Carbon diselenide	¹A₁	D_∞h
494	NO₂	Nitrogen dioxide	²A₁	C_2v
495	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
496	NSO	sulfinyl amidogen
497	SNO	Nitrogen oxide sulfide
498	O₃	Ozone	¹A₁	C_s
499	S₃	Sulfur trimer	¹A₁	C_2v
500	S₃	Sulfur trimer

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

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

Li^-

Lithium atom anion

¹S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

²D

K_h

Si^-

Silicon atom anion

⁴S

K_h

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

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

Vanadium atom

⁴F

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

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

NH₃⁺

ammonia cation

²A₂^"

D_3h

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

PH₄⁺

phosphonium cation

Oxygen atom

³S

K_h

Sulfur atom

³P

K_h

Sulfur atom

S^-

Sulfur atom anion

²P

K_h

S⁺

Sulfur atom cation

⁴S

K_h

Selenium atom

³P

K_h

Se^-

Selenium atom anion

²P

K_h

Se⁺

Selenium atom cation

⁴S

K_h

Hydroxyl radical

²Π

C_∞v

OH^-

hydroxide anion

¹Σ

C_∞v

OH⁺

hydoxyl cation

³Σ

C_∞v

Mercapto radical

²Π

C_∞v

HS^-

mercapto anion

¹Σ

C_∞v

HS⁺

sulfur monohydride cation

³Σ

C_∞v

100

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

101

HSe

Selenium monohydride

²Π

C_∞v

102

HSe^-

selenium monohydride anion

¹Σ

C_∞v

103

HSe⁺

selenium monohydride cation

³Σ

C_∞v

104

H₂O

Water

¹A₁

C_2v

105

H₂O^-

water anion

²A₁

C_2v

106

H₂O^-

water anion

²A^'

C_s

107

H₂O⁺

water cation

²B₁

C_2v

108

HDO

Water-d1

¹A₁

C_2v

109

H₂S

Hydrogen sulfide

¹A₁

C_2v

110

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

111

H₂Se

Hydrogen selenide

¹A₁

C_2v

112

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

113

H₃O⁺

hydronium cation

¹A₁

C_3v

114

H₃S⁺

Sulfonium cation

¹A₁

C_3v

115

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

116

Fluorine atom

²P

K_h

117

F^-

Fluorine atom anion

¹S

K_h

118

F⁺

Fluorine atom cation

³S

K_h

119

F⁺

Fluorine atom cation

¹D

K_h

120

Chlorine atom

²P

K_h

121

Cl^-

Chlorine atom anion

¹S

K_h

122

Cl⁺

Chlorine atom cation

³P

K_h

123

Cl⁺

Chlorine atom cation

¹D

K_h

124

Bromine atom

²P

K_h

125

Br^-

Bromine atom anion

¹S

K_h

126

Br⁺

Bromine atom cation

³P

K_h

127

Hydrogen fluoride

¹Σ

C_∞v

128

HCl⁺

hydrogen chloride cation

²Π

C_∞v

129

HBr

hydrogen bromide

¹Σ

C_∞v

130

HBr^-

hydrogen bromide anion

²Σ

C_∞v

131

HBr⁺

hydrogen bromide cation

²Π

C_∞v

132

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

133

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

134

Neon atom

¹S

K_h

135

Neon atom

136

Krypton atom

¹S

K_h

137

Kr⁺

Krypton cation

²P

K_h

138

HeLi⁺

Helium Lithium cation

139

NeH

neon hydrogen

²Σ

C_∞v

140

ArH⁺

Argon hydride cation

¹Σ

C_∞v

141

KrH⁺

Protonated Krypton

¹Σ

C_∞v

142

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

143

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

144

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

145

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

146

Be₂

Beryllium diatomic

³Π_g

D_∞h

147

BeMg

Beryllium Magnesium

¹Σ

C_∞v

148

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

149

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

150

LiB

Lithium boride

³Π

C_∞v

151

LiAl

Lithium Aluminum

152

NaAl

Sodium aluminum

¹Σ

C_∞v

153

BeB

Beryllium monoboride

²Π

C_∞v

154

B₂

Boron diatomic

³Σ_g

D_∞h

155

B₂

Boron diatomic

¹Σ_g

D_∞h

156

B₂

Boron diatomic

⁵Σ_u

D_∞h

157

B₂⁺

Boron diatomic cation

²Π

D_∞h

158

BAl

Boron Aluminum

³Σ

C_∞v

159

BGa

Boron Gallium

³Σ

C_∞v

160

AlGa

Aluminum Gallium

³Σ

C_∞v

161

AlGa

Aluminum Gallium

¹Σ

C_∞v

162

Ga₂

Gallium diatomic

³P_iu

163

HBBH

Diborane(2)

³Σ_G

D_∞h

164

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

165

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

166

B₂H₆

Diborane

¹A_g

D_2h

167

B₂H₆⁺

Diborane cation

168

Ga₂H₆

digallane

¹A_G

D_2h

169

BeC

Beryllium Carbide

³Σ^-

C_∞v

170

BeC

Beryllium Carbide

171

CaC

Calcium monocarbide

172

AlC

Aluminum carbide

⁴Σ

C_∞v

173

BSi

Boron silicide

⁴Σ

C_∞v

174

BSi

Boron silicide

²Σ

C_∞v

175

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

176

C₂

Carbon diatomic

³Σ_g^-

177

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

178

SiC

silicon monocarbide

³Σ

C_∞v

179

SiC

silicon monocarbide

¹Σ

C_∞v

180

SiGe

Silicon Germanium

181

C₂H

Ethynyl radical

²Σ

C_∞v

182

C₂H^-

Ethynyl anion

¹Σ

C_∞v

183

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

184

C₂H₂⁺

acetylene cation

185

H₂CC^-

vinylidene anion

186

HCCH^-

acetylene anion

187

HCCH^-

acetylene anion

188

CH₃Li

methyl lithium

¹A₁

C_3v

189

CH₂BH

methyleneborane

¹A₁

C_2v

190

C₂H₃

vinyl

²A^'

C_s

191

C₂H₃^-

vinyl anion

¹A^'

C_s

192

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

193

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

194

C₂H₄^-

Ethylene anion

²A_g

C_2h

195

C₂H₄⁺

Ethylene cation

²B₃

D₂

196

Si₂H₄

Disilene

197

CH₃BH₂

methylborane

¹A^'

C_s

198

C₂H₅

Ethyl radical

²A^'

C_s

199

C₂H₆

Ethane

¹A_1g

D_3d

200

Si₂H₆

disilane

¹E_u

D_3d

201

LiP

Lithium monophosphide

202

LiP

Lithium monophosphide

203

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

204

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

205

MgN

Magnesium Nitride

206

MgN

Magnesium Nitride

207

Boron monophosphide

³Π

C_∞v

208

Boron monophosphide

¹Σ

C_∞v

209

AlP

Aluminum monophosphide

³Σ

C_∞v

210

AlP

Aluminum monophosphide

³Π

C_∞v

211

AlP

Aluminum monophosphide

¹Σ

C_∞v

212

GaP

Gallium monophosphide

³Σ

C_∞v

213

GaP

Gallium monophosphide

¹Σ

C_∞v

214

GaAs

Gallium arsenide

³Π

215

GaAs

Gallium arsenide

¹Σ

216

boron nitride

³Π

C_∞v

217

boron nitride

¹Σ

C_∞v

218

Cyano radical

²Σ

C_∞v

219

CN^-

cyanide anion

¹Σ

C_∞v

220

SiP

Silicon monophosphide

²Π

C_∞v

221

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

222

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

223

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

224

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

225

HCN

Hydrogen cyanide

¹Σ

C_∞v

226

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

227

HNC⁺

hydrogen isocyanide cation

228

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

229

LiNH₂

lithium amide

230

HBNH

Boranimine

¹Σ

C_∞v

231

N₂H₂

(E)-diazene

¹A_g

C_2h

232

N₂H₂

(Z)-Diazene

¹A₁

C_2v

233

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

234

CH₂NH

Methanimine

¹A^'

C_s

235

CH₂NH⁺

Methanimine cation

236

CHNH₂

aminomethylene

237

CHNH₂⁺

Aminocarbene cation

238

BH₂NH₂

Boranamine

239

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

240

N₂H₄

Hydrazine

¹A

C₂

241

N₂H₄⁺

hydrazine cation

²A_G

C_2h

242

CH₃NH₂

methyl amine

¹A^'

C_s

243

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

244

SiH₃NH₂

Silane, amino

245

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

246

BH₃PH₃

borane phosphine

247

BH₃NH₃

borane ammonia

¹A₁

C_3v

248

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

249

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

250

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

251

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

252

N₂H₇⁺

ammonia ammonium dimer

253

LiO

lithium oxide

²Σ

C_∞v

254

LiS

Lithium monosulfide

²Π

C_∞v

255

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

256

NaO

sodium monoxide

²Σ

C_∞v

257

NaS

Sodium sulfide

²Π

C_∞v

258

CaO

Calcium monoxide

¹Σ

C_∞v

259

CaS

Calcium sulfide

¹Σ

C_∞v

260

boron monoxide

²Σ

C_∞v

261

ScO

Scandium monoxide

²Σ

C_∞v

262

Carbon monoxide

¹Σ

C_∞v

263

CO^-

carbon monoxide anion

²Π

C_∞v

264

CO⁺

carbon monoxide cation

²Σ

C_∞v

265

TiO

Titanium monoxide

³Δ

C_∞v

266

GeO

Germanium monoxide

¹Σ

C_∞v

267

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

268

GeS

Germanium monosulfide

¹Σ

C_∞v

269

SiSe

Silicon Monoselenide

270

SiSe⁺

Silicon Monoselenide cation

271

Nitric oxide

²Π

C_∞v

272

NO^-

nitric oxide anion

³Σ

C_∞v

273

NO⁺

nitric oxide cation

¹Σ

C_∞v

274

Mononitrogen monosulfide

²Π

C_∞v

275

Phosphorus monoxide

²Π

C_∞v

276

phosphorus sulfide

²Σ

C_∞v

277

Vanadium monoxide

⁴Σ^-

278

NSe

Nitrogen monoselenide

²Π

C_∞v

279

AsS

Arsenic monosulfide

²Π

C_∞v

280

PSe

Phosphorus monoselenide

²Π

C_∞v

281

AsSe

Arsenic monoselenide

²Π

C_∞v

282

O₂

Oxygen diatomic

³Σ_g

D_∞h

283

O₂^-

oxygen diatomic anion

²Π

D_∞h

284

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

285

Sulfur monoxide

³Σ

C_∞v

286

SO⁺

sulfur monoxide cation

²Π

C_∞v

287

S₂

Sulfur diatomic

³Σ_g

D_∞h

288

SeO

Selenium monoxide

³Σ

C_∞v

289

LiOH

lithium hydroxide

¹Σ

C_∞v

290

BeOH

beryllium monohydroxide

²A^'

C_s

291

BeOH

beryllium monohydroxide

²Σ

C_∞v

292

HBO

Boron hydride oxide

¹Σ

C_∞v

293

COH

Hydroxymethylidyne

294

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

295

HCO^-

formyl anion

¹A^'

C_s

296

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

297

NOH

Hydroxyimidogen

³A^"

C_s

298

NOH⁺

O-protonated nitric oxide

²A^'

C_s

299

HO₂

Hydroperoxy radical

²A^"

C_s

300

HO₂⁺

Hydroperoxy cation

³A^"

C_s

301

HSO⁺

Sulfur Monoxide, S-protonated

302

SOH

Sulfur Hydroxide

303

SOH⁺

Sulfur Monoxide, protonated

304

H₂CO

Formaldehyde

¹A₁

C_2v

305

H₂CO^-

formaldehyde anion

²A^'

C_s

306

H₂CO^-

formaldehyde anion

307

H₂CO⁺

formaldehyde cation

²B₂

C_2v

308

H₂CS

Thioformaldehyde

¹A₁

C_2v

309

H₂CS^-

thioformaldehyde anion

310

H₂CS^-

thioformaldehyde anion

311

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

312

H₂NO

nitroxide

²B₁

C_2v

313

H₂NO

nitroxide

²A^'

C_s

314

H₂O₂

Hydrogen peroxide

¹A

C₂

315

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

316

H₂OO

water oxide

317

HOSH

hydrogen thioperoxide

318

H₂S₂

Disulfane

¹A

C₂

319

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

320

CH₂OH

Hydroxymethyl radical

²A

C₁

321

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

322

CH₃O^-

methoxy anion

¹A₁

C_3v

323

CH₃O⁺

Methoxy cation

³A₁

C_3v

324

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

325

NH₂OH

hydroxylamine

¹A^'

C_s

326

NH₂OH⁺

Hydroxylamine cation

327

H₂POH

Phosphinous acid

¹A₁^'

CS trans

328

H₂POH

Phosphinous acid

¹A₁^'

CS cis

329

H₃PO

Phosphine oxide

¹A₁

C_3v

330

NH₂SH

Thiohydroxylamine

331

NH₂SH

Thiohydroxylamine

332

NH₃S

sulfidoazane

333

CH₃OH

Methyl alcohol

¹A^'

C_s

334

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

335

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

336

CH₃SH

Methanethiol

¹A^'

C_s

337

CH₃SH⁺

Methanethiol cation

²A^"

C_s

338

SiH₃OH

silanol

339

NH₂OH₂⁺

protonated hydroxylamine

340

NH₃OH⁺

N-protonated hydroxylamine

341

H₂OH₂O

water dimer

¹A^'

C_s

342

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

343

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

344

LiF

lithium fluoride

¹Σ

C_∞v

345

LiCl

lithium chloride

¹Σ

C_∞v

346

NaF

sodium fluoride

¹Σ

C_∞v

347

NaF⁺

sodium fluoride cation

²Σ

C_∞v

348

NaCl

Sodium Chloride

¹Σ

C_∞v

349

LiBr

Lithium Bromide

¹Σ

C_∞v

350

LiF⁺

lithium fluoride cation

²Π

C_∞v

351

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

352

TiCl

Titanium Monochloride

⁴Σ

C_∞v

353

ZnF

Zinc monofluoride

²Σ

C_∞v

354

CaBr

Calcium monobromide

355

AlCl

Aluminum monochloride

¹Σ

C_∞v

356

ScF

Scandium monofluoride

¹Σ

C_∞v

357

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

358

AlBr

Aluminum monobromide

359

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

360

Fluoromethylidyne

²Π

C_∞v

361

SiF

silicon monofluoride

²Π

C_∞v

362

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

363

CBr

Carbon monobromide

²Π

C_∞v

364

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

365

GeCl⁺

Germanium monochloride cation

366

SiBr

Silicon monobromide

²Π

C_∞v

367

SiBr⁺

Silicon monobromide cation

368

NCl

nitrogen monochloride

³Σ

C_∞v

369

AsF

Arsenic monofluoride

³Σ

C_∞v

370

AsCl

Arsenic monochloride

³Σ

C_∞v

371

PBr

Phosphorus monobromide

372

Oxygen monofluoride

²Π

C_∞v

373

Monosulfur monofluoride

²Π

C_∞v

374

SCl

sulfur monochloride

²Π

C_∞v

375

BrO

Bromine monoxide

²Π

C_∞v

376

SeF

Selenium monofluoride

²Π

C_∞v

377

SeCl

Selenium monochloride

²Π

C_∞v

378

BrCl

Bromine monochloride

¹Σ

C_∞v

379

F₂

Fluorine diatomic

¹Σ_g

D_∞h

380

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

381

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

382

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

383

ClF⁺

clorine monofluoride cation

²Π

C_∞v

384

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

385

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

386

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

387

BrF

Bromine monofluoride

¹Σ

C_∞v

388

Br₂

Bromine diatomic

¹Σ_g

D_∞h

389

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

390

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

391

HCF

Fluoromethylene

¹A^'

C_s

392

HCF

Fluoromethylene

³A^"

C_s

393

HOCl

hypochlorous acid

¹A^'

C_s

394

HOCl⁺

hypochlorous acid cation

395

F₂H⁺

Fluorine, protonated

¹A^'

C_s

396

ClFH⁺

Chlorine fluoride, F-protonated

397

FClH⁺

Chlorine fluoride, Cl-protonated

398

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

399

CH₂Br

bromomethyl radical

400

CH₂F

fluoromethyl radical

²A

C_s

401

CH₂F⁺

fluoromethyl cation

402

CH₂Cl⁺

chloromethyl cation

403

CH₂Cl

chloromethyl radical

²A^'

C_s

404

CH₂Cl

chloromethyl radical

²B₁

C_2v

405

NH₂Cl

chloramine

¹A^'

C_s

406

CH₃F⁺

methyl fluoride cation

407

CH₃F

Methyl fluoride

¹A₁

C_3v

408

CH₃Cl

Methyl chloride

¹A₁

C_3v

409

SiH₃Cl

chlorosilane

¹A₁

C₁

410

CH₃Br

methyl bromide

¹A₁

C_3v

411

SiH₃Br

bromosilane

¹A₁

C_3v

412

CH₃ClH⁺

methyl chloride, protonated

413

NH₄Cl

Ammonium chloride

414

LiNe⁺

Lithium Neon cation

415

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

416

Ar₂

Argon diatomic

¹S_g

D_∞h

417

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

418

Li₃

Lithium trimer

²B₂

C_2v

419

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

420

C₃

carbon trimer

¹Σ_g

D_∞h

421

C₃

carbon trimer

¹A₁

C_2v

422

C₃H₃

cyclopropenyl radical

²A^'

C_s

423

C₃H₄

cyclopropene

¹A₁

C_2v

424

CH₃CCH

propyne

¹A^'

C_3v

425

C₃H₅

Allyl radical

²A^"

C_s

426

CH₂CHCH₃

Propene

¹A^'

C_s

427

C₃H₇

n-Propyl radical

²A^"

C₁

428

C₃H₇⁺

cyclopropane, protonated

429

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

430

C₃H₈

Propane

¹A₁

C_2v

431

Si₃H₈

trisilane

432

LiCN

lithium cyanide

¹Σ

C*V LiCN

433

LiCN

lithium cyanide

¹A^'

C_s

434

LiCN

lithium cyanide

¹Σ

C*V LiNC

435

NaCN

Sodium Cyanide

¹Σ

C_∞v

436

NaCN

Sodium Cyanide

¹A

C_s

437

NaCN

Sodium Cyanide

¹Σ

C_∞v

438

ZnCN

Zinc monocyanide

²Σ

C_∞v

439

ZnNC

Zinc isocyanide

²Σ

C_∞v

440

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

441

NCN

Cyanoimidogen

³Σ_g

D_∞h

442

NCN

Cyanoimidogen

¹Σ_g

D_∞h

443

N₃

azide radical

²Π_g

D_∞h

444

N₃⁺

azide cation

³Σ_g

D_∞h

445

N₃⁺

azide cation

³Σ

C_∞v

446

HCCN

cyanomethylene

³A^"

C_s

447

HCCN

cyanomethylene

³Σ

C_∞v

448

HCCN

cyanomethylene

449

HN₃⁺

Hydrazoic acid cation

450

HNCNH

diiminomethane

¹A

C₂

451

NH₂CN

cyanamide

¹A₁

C_2v

452

HNNNH⁺

1,2-Triazadienium

453

NH₂NN⁺

hydrazoic acid, protonated

454

CH₃CN

Acetonitrile

¹A₁

C_3v

455

CH₃CN^-

acetonitrile anion

²E

C_3v

456

CHNCH₂

2H-Azirine

457

CHNHCH

1H-Azirine

458

H₂CCNH

Ethenimine

459

H₂CNCH

methyleneaminomethylene

460

HCCNH₂

Ethynamine

461

HCNCH₂⁺

2H-Azirine cation

462

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

463

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

464

NH₂CNH⁺

cyanamide, cn protonated

465

NH₃CN⁺

cyanamide, amine protonated

466

CH₂CHNH

vinylazine

²A^"

CS cis

467

CH₂CHNH

vinylazine

²A^"

CS trans

468

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

469

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

470

CH₃CH₂NH₂

Ethylamine

471

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

472

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

473

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

474

Li₂O

dilithium oxide

¹Σ_g

D_∞h

475

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

476

Li₂S

dilithium sulfide

¹A₁

C_2v

477

Na₂O

disodium monoxide

¹Σ_g

Linear

478

Na₂O

disodium monoxide

¹A₁

C_2v

479

Na₂S

Sodium sulfide

480

Na₂S

Sodium sulfide

481

NaO₂

Sodium superoxide

482

CCO

Dicarbon monoxide

³Σ

C_∞v

483

CCO

Dicarbon monoxide

¹Π

C_∞v

484

NCO

isocyanato radical

²Π

C_∞v

485

N₂O

Nitrous oxide

¹Σ

C_∞v

486

N₂O^-

Nitrous oxide anion

²A^'

C_s

487

OCS

Carbonyl sulfide

¹Σ

C_∞v

488

CS₂

Carbon disulfide

¹Σ_g

D_∞h

489

TiO₂

Titanium dioxide

¹A₁

C_2v

490

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

491

OCSe

Carbonyl selenide

¹Σ

C_∞v

492

SCSe

Carbon sulfide selenide

493

CSe₂

Carbon diselenide

¹A₁

D_∞h

494

NO₂

Nitrogen dioxide

²A₁

C_2v

495

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

496

NSO

sulfinyl amidogen

497

SNO

Nitrogen oxide sulfide

498

O₃

Ozone

¹A₁

C_s

499

S₃

Sulfur trimer

¹A₁

C_2v

500

S₃

Sulfur trimer

501

S₃⁺

Sulfur trimer cation

²B₂

C_2v

502

SeO₂

Selenium dioxide

¹A₁

C_2v

503

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

504

HCCO

ketenyl radical

²Π

C_∞v

505

HCCO

ketenyl radical

²A^"

C_s

506

HCNO

fulminic acid

¹Σ

C_∞v

507

HCNO

fulminic acid

¹A^'

C_s

508

HNCS

Isothiocyanic acid

509

HNCS

Isothiocyanic acid

510

HSCN

thiocyanic acid

¹A^'

C_s

511

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

512

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

513

HOCO

Hydrocarboxyl radical

¹A^'

cis

514

HOCO

Hydrocarboxyl radical

¹A^'

trans

515

O₃H⁺

protonated ozone

¹A^'

C_s

516

O₃H⁺

protonated ozone

517

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

518

C₂H₂O

Oxirene

¹A₁

C_2v

519

CH₂CO

Ketene

¹A₁

C_2v

520

CH₂CS

Thioketene

521

Be(OH)₂

Beryllium hydroxide

522

Be(OH)₂

Beryllium hydroxide

523

NH₂NO

Nitrosamide

¹A

C₁

524

H₂COO

Dioxymethyl radical

²A^'

C_s

525

H₂COO⁺

dioxymethyl cation

²A^'

C_s

526

HCOOH

Formic acid

¹A^'

C_s

527

HCOOH

Formic acid

528

HSSSH

trisulfane

¹A^'

C_s

529

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

530

BH₃CO

Borane carbonyl

¹A₁

C_3v

531

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

532

CH₂COH⁺

ketene, protonated

533

CH₂NOH

formaldoxime

¹A^'

C_s

534

CH₃NO

nitrosomethane

¹A^'

C_s

535

CNOH₃

1,2-oxaziridine

¹A

C₁

536

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

537

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

538

CHSNH₂

thioformamide

539

NHCHSH

Methanimidothioic acid

540

C₂H₄O

Ethylene oxide

¹A₁

C_2v

541

C₂H₄O⁺

ethylene oxide cation

542

CH₃CHO

Acetaldehyde

¹A^'

C_s

543

CH₃CHO⁺

acetaldehyde cation

544

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

545

C₂H₄S

Thiirane

¹A₁

C_2v

546

CH₂CHSH

Ethenethiol

547

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

548

NH₂CHOH⁺

Formamide, O-protonated

549

CH₃SSH

Hydrogen methyl disulfide

550

HSCH₂SH

Methanedithiol

551

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

552

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

553

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

554

NH₂CH₂OH

aminomethanol

555

CH₃CH₂SH

ethanethiol

¹A^'

C_s

556

CH₃CH₂SH

ethanethiol

¹A

C₁

557

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

558

CH₃SCH₃⁺

dimethyl sulfide cation

559

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

560

CuF₂

Copper difluoride

²Π_g

D_∞h

561

CNF

iso cyanogen fluoride

¹Σ

C_∞v

562

BrCN

Cyanogen bromide

¹Σ

C_∞v

563

CaBr₂

Calcium dibromide

564

FCO

Carbonyl fluoride

²A^'

C_s

565

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

566

ClCO

carbonyl monochloride

²A^'

C_s

567

BF₂

Boron difluoride radical

²A₁

C_2v

568

FNS

Thionitrosyl fluoride

¹A^'

C_s

569

FSN

Thiazyl fluoride

¹A^'

C_s

570

OPCl

Phosphorus oxychloride

571

CF₂

Difluoromethylene

¹A₁

D_∞h

572

CFCl

chlorofluoromethylene

¹A^'

C_s

573

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

574

CBr₂

dibromomethylene

¹A₁

C_2v

575

CBr₂

dibromomethylene

³B₁

C_2v

576

OClO^-

Chlorine dioxide anion

¹A^'

C_s

577

ClSO

Sulfur chloride oxide

²A^"

C_s

578

BrOO

Bromine dioxide

579

OBrO

Bromine dioxide radical

²B₁

C_2v

580

PF₂

Phosphorus difluoride

581

FClO

chlorosyl fluoride

¹A^'

C_s

582

ClOF

Chlorine hypofluorite

¹A^'

C_s

583

SF₂

sulfur difluoride

¹A₁

C_2v

584

SCl₂

Sulfur dichloride

¹A₁

C_2v

585

SFCl

Sulfur chloride fluoride

586

HCCCl

Chloroacetylene

¹Σ

C_∞v

587

HCCBr

bromoacetylene

¹Σ

C_∞v

588

HFCO⁺

formyl fluoride cation

²A^'

C_s

589

CHCl₂

dichloromethyl radical

²B₁

C_2v

590

CHCl₂

dichloromethyl radical

²A^'

C_s

591

CHF₂⁺

difluoromethyl cation

592

CHFCl

Chlorofluoromethyl radical

593

CHFCl⁺

Chlorofluoromethyl cation

594

CHCl₂⁺

dichloromethyl cation

595

CHBr₂

dibromomethyl radical

596

NHF₂

difluoramine

597

NHCl₂

dichloroamine

598

SiH₂F₂

difluorosilane

599

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

600

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

601

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

602

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

603

CH₂FOH

fluoromethanol

604

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

605

CHClCH₃

1-chloroethyl radical

²A

C₁

606

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

607

C₄

Carbon tetramer

³Σ_g

D_∞h

608

C₄

Carbon tetramer

609

C₄H₂

Diacetylene

¹Σ_g

D_∞h

610

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

611

C₄H₄

Tetrahedrane

612

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

613

C₄H₈

methylcyclopropane

¹A^'

C_s

614

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

615

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

616

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

617

Li₃N

trilithium nitride

¹A^'

D_3h

618

Li₃N

trilithium nitride

¹A₁

C_3v

619

C₂N₂

Cyanogen

¹Σ_g

D_∞h

620

As₄

Arsenic tetramer

¹A₁

T_d

621

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

622

H₂CNCN

cyanamide, methylene

623

HNCCNH

Ethenediimine

624

CH₃N₃

methyl azide

¹A^'

C_s

625

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

626

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

627

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

628

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

629

H₂NCHCHNH₂

diaminoethylene

630

CH₇N₃

triaminomethane

631

C₄H₈

cyclobutane

¹A₁

D_2d

632

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

633

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

634

N(SiH₃)₃

trisilylamine

635

(CH₃)₃NH⁺

protonated trimethyl amine

636

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

637

C₃O

Tricarbon monoxide

¹Σ

C_∞v

638

ONNO

NO dimer

¹A_g

trans C2H

639

ONNO

NO dimer

¹A₁

cis C2V

640

S₂N₂

Disulfur dinitride

¹A_G

D_2h

641

CO₃

Carbon trioxide

¹A₁

C_2v

642

CS₃^--

Carbonotrithioate

643

NO₃^-

nitrate anion

¹A₁^'

D_3h

644

SO₃

Sulfur trioxide

¹A₁^'

D_3h

645

S₄

Sulfur tetramer

646

S₄

Sulfur tetramer

647

S₄

Sulfur tetramer

648

NH₂NO₂

nitramide

¹A^'

C_s

649

C₃H₂O

Propadienal

650

C₃H₂O

Propadienal

651

H₂SO₃

Sulfurous acid

¹A^'

C_s

652

CH₃NCO

methylisocyante

653

HOCH₂CN

cyanomethanol

654

CH₃NO₂

Methane, nitro-

¹A^'

C_s

655

NH₂COOH

Carbamic acid

¹A^'

C_s

656

NH₂COOH

Carbamic acid

¹A

C₁

657

H₃AlO₃

Aluminum hydroxide

658

NH₂CONH₂

Urea

¹A

C₂

659

NH₂CONH₂

Urea

¹A^'

C_s

660

NH₂CONH₂

Urea

¹A₁

C_2v

661

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

662

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

663

CH₃COCH₂

Acetonyl radical

²A^"

C_s

664

CH₂C(OH)NH₂

1-amino vinyl alchohol

665

CH₃C(OH)=NH

Ethaninidic acid

666

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

667

HCONHCH₃

N-methylformamide

¹A^'

CS cis

668

HCONHCH₃

N-methylformamide

¹A^'

CS trans

669

CH₃CSNH₂

Ethanethioamide

670

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

671

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

672

C₃H₅OH

Cyclopropanol

¹A

C₁

673

C₃H₆O

2-Propen-1-ol

¹A

C₁

674

C₃H₆O

Acetone enol

¹A^'

C_s

675

C₃H₆O

Oxetane

¹A₁

C_2v

676

C₃H₆O

Oxetane

¹A^'

C_s

677

CH₃CH₂CHO

Propanal

¹A^'

C_s

678

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

679

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

680

Li₂F₂

Lithium fluoride dimer

681

FNO₂

Nitryl fluoride

¹A₁

C_2v

682

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

683

ClONO

chlorine nitrite

¹A^'

CS cis

684

CF₂O⁺

Carbonic difluoride cation

685

BF₃⁺

boron trifluoride cation

²B₂

C_2v

686

BF₃⁺

boron trifluoride cation

687

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

688

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

689

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

690

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

691

CF₂Cl

difluorochloromethyl radical

692

SiF₃

Silicon trifluoride radical

²A₁

C_3v

693

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

694

CFCl₂

dichlorofluoromethyl radical

695

CBr₃

tribromomethyl radical

696

ClO₂F

Chloryl fluoride

¹A^'

C_s

697

ClOOCl

Dichlorine dioxide

¹A

C₂

698

SSCl₂

Thiothionyl chloride

699

NCl₃

nitrogen trichloride

¹A₁

C_3v

700

AsCl₃

Arsenous trichloride

¹A₁

C_3v

701

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

702

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

703

ClF₃

Chlorine trifluoride

¹A₁

C_2v

704

HClO₃

Chloric Acid

¹A^'

C_s

705

HClO₃

Chloric Acid

¹A

C₁

706

SiHF₃

trifluorosilane

707

CHFClBr

fluorochlorobromomethane

¹A

C₁

708

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

709

CHBr₂F

dibromofluoromethane

710

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

711

AsF₃H⁺

Arsenic trifluoride, protonated

712

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

713

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

714

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

715

CHBrCHBr

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

716

CHBrCHBr

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

717

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

718

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

719

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

720

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

721

CH₂CHCH₂F

Allyl Fluoride

722

CH₃CHCHF

trans-1-Fluoro-1-propene

723

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

724

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

725

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

726

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

727

B₅H₉

pentaborane9

728

C₅H₄

pentatetraene

729

C₅H₆

Propellane

¹A₁

D_3h

730

C₅H₈

Bicyclo[1.1.1]pentane

731

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

732

CH₂N₄

1H-Tetrazole

¹A^'

C_s

733

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

734

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

735

C₄H₄N

pyrrolide radical

²A₂

C_2v

736

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

737

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

738

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

739

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

740

C₄H₅N

Pyrrole

¹A₁

C_2v

741

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

742

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

743

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

744

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

745

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

746

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

747

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

748

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

749

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

750

ONONO

Nitrosyl nitrite

¹A₁

C_2v

751

CHOOCHO

diformyl ether

752

C₃H₃NO

Oxazole

¹A^'

C_s

753

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

754

C₄H₄Se

selenophene

755

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

756

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

757

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

758

CH₂CHSCHCH₂

Divinyl sulfide

759

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

760

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

761

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

762

C₄H₁₀O

Methyl propyl ether

¹A

C₁

763

C₄H₉SH

1-Butanethiol

764

BrONO₂

Bromine nitrate

¹A^'

C_s

765

TiF₄

Titanium tetrafluoride

¹A₁

T_d

766

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

767

CBrCl₂F

bromodichlorofluoromethane

768

CBr₂ClF

dibromochlorofluoromethane

769

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

770

CFBr₃

fluorotribromomethane

¹A₁

C_3v

771

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

772

SiBr₄

Silicon tetrabromide

¹A₁

T_d

773

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

774

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

775

SeF₄

Selenium tetrafluoride

776

CH₂ClCCCl

1,3-dichloropropyne

777

CHCl₂CCH

3,3-dichloropropyne

778

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

779

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

780

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

781

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

782

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

783

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

784

C₂H₂N₂O

Furazan

785

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

786

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

787

C₆H₂

hexatriyne

¹Σ_g

D_∞h

788

C₆H₆

Prismane

789

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

790

C₆H₆

Benzvalene

¹A₁

C_2v

791

C₆H₆

Dewar Benzene

792

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

793

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

794

C₆H₈

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

¹A^'

C_2h

795

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

796

C₆H₁₀

3-Hexyne

¹A₁

C_2v

797

C₆H₁₂

hex-1-ene

¹A^'

C_s

798

N₃P₃

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

799

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

800

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

801

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

802

C₃H₂O₃

vinylene carbonate

803

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

804

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

805

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

806

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

807

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

808

C₅H₆O

2H-Pyran

809

C₅H₆O

Pentadienal

810

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

811

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

812

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

813

C₅H₈O

Cyclopentanone

¹A

C₂

814

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

815

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

816

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

817

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

818

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

819

C₄F₂

difluorobutadiyne

820

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

821

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

822

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

823

CFClCClF

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

¹A_G

C_2h

824

CFClCFCl

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

¹A₁

C_2v

825

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

826

SiF₅^-

silicon pentafluoride anion

827

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

828

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

829

CHFClCHClF

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

¹A_G

C_i

830

CHFClCHFCl

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

¹A

C₂

831

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

832

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

833

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

834

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

835

C₄H₈O₂

Butanoic acid

¹A

C₁

836

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

837

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

838

CH(CN)₃

tricyanomethane

839

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

840

C₅H₈O₂

Acetylacetone

¹A

C₂

841

C₆H₁₂O

Oxepane

842

F₂CCCF₂

tetrafluoroallene

843

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

844

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

845

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

846

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

847

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

848

SeF₆

Selenium hexafluoride

¹A_1G

O_h

849

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

850

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

851

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

852

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

853

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

854

S₄N₄

Tetrasulfur tetranitride

855

C₅H₉NO₂

Proline

¹A

C₁

856

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

857

C₆H₄Cl₂

1,4-dichlorobenzene

858

C₆H₅NO

nitrosobenzene

¹A^'

C_s

859

C(CN)₄

tetracyanomethane

¹A₁

T_d

860

C₃F₆

hexafluoropropene

861

C₈H₁₈O

1-Octanol

862

C₁₀H₈

Azulene

¹A₁

C_2v

863

C₁₀H₈

naphthalene

¹A_g

D_2h

864

C₁₂H₈

biphenylene

¹A_g

D_2h

865

S₂F₁₀

disulphur decafluoride

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li	Lithium atom	li
11	Li⁺	Lithium atom cation	li+
12	Na	Sodium atom	na
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K	Potassium atom	k
16	K^-	Potassium atom anion	k-
17	K⁺	Potassium atom cation	k+
18	Cu	Copper atom	cu
19	Cu^-	Copper atom anion	cu-
20	Cu⁺	Copper atom cation	cu+
21	LiH	Lithium Hydride	lih
22	LiH^-	lithium hydride anion	lih-
23	NaH	sodium hydride	nah
24	NaH^-	sodium hydride anion	nah-
25	NaH⁺	sodium hydride cation	nah+
26	KH	Potassium hydride	kh
27	KH⁺	Potassium hydrogen cation	kh+
28	CuH	Copper monohydride	cuh
29	Be	Beryllium atom	be
30	Be^-	Beryllium atom anion	be-
31	Be⁺	Beryllium atom cation	be+
32	Mg	Magnesium atom	mg
33	Mg^-	Magnesium atom anion	mg-
34	Mg⁺	Magnesium atom cation	mg+
35	Ca	Calcium atom	ca
36	Ca^-	Calcium atom anion	ca-
37	Ca⁺	Calcium atom cation	ca+
38	Zn	Zinc atom	zn
39	Zn^-	Zinc atom anion	zn-
40	Zn⁺	Zinc atom cation	zn+
41	BeH^-	berylium monohydride anion	beh-
42	BeH⁺	beryllium monohydride cation	beh+
43	MgH^-	magnesium monohydride anion	mgh-
44	MgH⁺	magnesium monohydride cation	mgh+
45	CaH	Calcium monohydride	cah
46	CaH⁺	Calcium monohydride cation	cah+
47	ZnH	Zinc monohydride	znh
48	BeH₂	beryllium dihydride	beh2
49	CaH₂	Calcium Hydride	cah2
50	ZnH₂	Zinc hydride	znh2
51	B	Boron atom	b
52	B^-	Boron atom anion	b-
53	B⁺	Boron atom cation	b+
54	Ga	Gallium atom	ga
55	Ga^-	Gallium atom anion	ga-
56	Ga⁺	Gallium atom cation	ga+
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	GaH	Gallium monohydride	gah
63	BH₂	boron dihydride	bh2
64	BH₂^-	boron dihydride anion	bh2-
65	BH₂⁺	Boron dihydride cation	bh2+
66	AlH₂	aluminum dihydride	alh2
67	AlH₂^-	aluminum dihydride anion	alh2-
68	AlH₂⁺	aluminum dihydride cation	alh2+
69	BH₃	boron trihydride	bh3
70	BH₃^-	boron trihydride anion	bh3-
71	AlH₃⁺	aluminum trihydride cation	alh3+
72	GaH₃	Gallium trihydride	gah3
73	AlH₄^-	Aluminum tetrahydride anion	alh4-
74	C^-	Carbon atom anion	c-
75	C⁺	Carbon atom cation	c+
76	Si	Silicon atom	si
77	Si⁺	Silicon atom cation	si+
78	Ti	Titanium atom	ti
79	Ti^-	Titanium atom anion	ti-
80	Ti⁺	Titanium atom cation	ti+
81	Ge	Germanium atom	ge
82	Ge^-	Germanium anion	ge-
83	Ge⁺	Germanium cation	ge+
84	Sn	Tin atom	sn
85	Sn⁺	Tin cation	sn+
86	CH	Methylidyne	ch
87	CH^-	methylidyne anion	ch-
88	CH⁺	Methylidyne cation	ch+
89	SiH^-	silicon monohydride anion	sih-
90	SiH₂^-	silicon dihydride anion	sih2-
91	SiH₂⁺	silicon dihydride cation	sih2+
92	GeH₂^-	germylene anion	geh2-
93	SiH₃^-	Silyl anion	sih3-
94	GeH₃	Germyl radical	geh3
95	GeH₃⁺	germyl cation	geh3+
96	CD₄	methane-d4	cd4
97	CH₂D₂	methane-d2	ch2d2
98	CH₃D	methane-d	ch3d
99	CH₄⁺	Methane cation	ch4+
100	CHD₃	methane-d3	chd3
101	SiH₄⁺	Silane cation	sih4+
102	SnH₄	Stannane	snh4
103	N^-	Nitrogen atom anion	n-
104	N⁺	Nitrogen atom cation	n+
105	P^-	Phosphorus atom anion	p-
106	P⁺	Phosphorus atom cation	p+
107	Sb	Antimony atom	sb
108	NH	Imidogen	nh
109	NH^-	Imidogen anion	nh-
110	NH⁺	imidogen cation	nh+
111	PH^-	phosphorus monohydride anion	ph-
112	PH⁺	phosphorus monohydride cation	ph+
113	AsH	Arsenic monohydride	ash
114	AsH⁺	Arsenic monohydride cation	ash+
115	SbH	Antimony monohydride	sbh
116	ND₂	Amidogen-d2	nd2
117	NH₂^-	amino anion	nh2-
118	PH₂	Phosphino radical	ph2
119	PH₂^-	Phosphino anion	ph2-
120	PH₂⁺	Phosphino cation	ph2+
121	AsH₂	Arsenic dihydride	ash2
122	AsH₂⁺	Arsenic dihydride cation	ash2+
123	ND₃	Ammonia-d3	nd3
124	AsH₃⁺	Arsine cation	ash3+
125	SbH₃	Stibine	sbh3
126	AsH₄⁺	Arsonium	ash4+
127	O^-	Oxygen atom anion	o-
128	O⁺	Oxygen atom cation	o+
129	Cr	Chromium atom	cr
130	Te	Tellurium atom	te
131	Te⁺	Tellurium atom cation	te+
132	DO	Hydroxyl-d	od
133	DS	Mercapto-d	ds
134	TeH	Telluryl radical	teh
135	D₂O	Deuterium oxide	d2o
136	D₂S	Hydrogen sulfide-d2	d2s
137	H₂S^-	Hydrogen sulfide anion	h2s-
138	H₂Te	Hydrogen Telluride	h2te
139	Mn	Manganese atom	mn
140	I	Iodine atom	iodine
141	I^-	Iodine atom anion	iodine-
142	I⁺	Iodine atom cation	iodine+
143	DF	Hydrofluoric acid-d	df
144	HF^-	hydrogen fluoride anion	hf-
145	HF⁺	hydrogen fluoride cation	hf+
146	DCl	Hydrochloric acid-d	dcl
147	HCl	Hydrogen chloride	hcl
148	HCl^-	hydrogen chloride anion	hcl-
149	HI	Hydrogen iodide	hi
150	HI⁺	Hydrogen iodide cation	hi+
151	H₂F⁺	dihydrogen fluoride cation	h2f+
152	H₂I⁺	Iodonium	h2i+
153	Ne^-	Neon atom anion	ne-
154	Ne⁺	Neon atom cation	ne+
155	Ar	Argon atom	ar
156	Ar^-	Argon atom anion	ar-
157	Ar⁺	Argon atom cation	ar+
158	Fe	Iron atom	fe
159	Xe	Xenon atom	xe
160	NeH⁺	neon hydrogen cation	neh+
161	XeH⁺	Xenon, protonated	xeh+
162	Co	Cobalt atom	cobalt
163	Ni	Nickel atom	ni
164	Li₂	Lithium diatomic	li2
165	Li₂^-	lithium diatomic anion	li2-
166	NaLi	lithium sodium	lina
167	NaLi^-	lithium sodium anion	lina-
168	NaLi⁺	lithium sodium cation	lina+
169	LiK	Lithium Potassium	lik
170	Na₂	Sodium diatomic	na2
171	NaK	Sodium Potassium	nak
172	NaK⁺	Sodium Potassium diatomic cation	nak+
173	K₂	Potassium diatomic	k2
174	Cu₂	Copper diatomic	cu2
175	LiBe	Lithium Beryllium	libe
176	LiMg	Lithium magnesium	limg
177	NaBe	Sodium Beryllium	nabe
178	NaMg	Sodium Magnesium	namg
179	Be₂^-	Beryllium diatomic anion	be2-
180	Be₂⁺	Beryllium diatomic cation	be2+
181	Mg₂^-	magnesium diatomic anion	mg2-
182	Mg₂⁺	magnesium diatomic cation	mg2+
183	B₂^-	Boron diatomic anion	b2-
184	Al₂	Aluminum diatomic	al2
185	Al₂^-	aluminum diatomic anion	al2-
186	Al₂⁺	aluminum diatomic cation	al2+
187	LiBH₄	Lithium borohydride	libh4
188	Al₂H₆	dialane	al2h6
189	LiC	Lithium Carbide	lic
190	BC	boron monocarbide	bc
191	BC^-	boron monocarbide anion	bc-
192	BC⁺	boron monocarbide cation	bc+
193	C₂^-	carbon diatomic anion	c2-
194	SiC^-	silicon monocarbide anion	sic-
195	SiC⁺	silicon monocarbide cation	sic+
196	Si₂	Silicon diatomic	si2
197	Si₂^-	silcon diatomic anion	si2-
198	Si₂⁺	silcon diatomic cation	si2+
199	GeC	Germanium monocarbide	gec
200	Ge₂	Germanium diatomic	ge2
201	C₂H⁺	Ethynyl cation	c2h+
202	ZnCH₂	Zinc methylene	znch2
203	C₂H₂	Acetylene	c2h2
204	CCH₂	vinylidene	vinylidene
205	Si₂H₂	disilyne	si2h2
206	CuCH₃	monomethyl copper	cuch3
207	ZnCH₃	Zinc monomethyl	znch3
208	C₂H₄	Ethylene	c2h4
209	CH₃CH	methylmethylene	ch3ch
210	CH₂SiH₂	silaethylene	ch2sih2
211	C₂H₅^-	Ethyl anion	c2h5-
212	C₂H₅⁺	Ethyl cation	c2h5+
213	C₂H₆⁺	ethane cation	c2h6+
214	CH₃SiH₃	methyl silane	ch3sih3
215	GeH₃CH₃	methyl germane	geh3ch3
216	C₂H₇⁺	Ethane, protonated	c2h7+
217	LiN	Lithium Nitride	lin
218	LiN⁺	Lithium Nitride cation	lin+
219	BeN	Beryllium mononitride	ben
220	BeN^-	Beryllium mononitride anion	ben-
221	BN^-	boron nitride anion	bn-
222	AlN^-	aluminum mononitride anion	aln-
223	AlN⁺	aluminum mononitride cation	aln+
224	GaN	Gallium mononitride	gan
225	BN⁺	boron nitride cation	bn+
226	AlN	Aluminum nitride	aln
227	CN⁺	Cyano cation	cn+
228	CP	Carbon monophosphide	cp
229	CP^-	carbon monophosphide anion	cp-
230	CP⁺	carbon monophosphide cation	cp+
231	SiN	Silicon nitride	sin
232	SiN^-	silicon mononitride anion	sin-
233	SiN⁺	silicon mononitride cation	sin+
234	SiP^-	Silicon monophosphide anion	sip-
235	SiP⁺	Silicon monophosphide cation	sip+
236	TiN	Titanium mononitride	tin
237	PN	Phosphorus mononitride	pn
238	PN^-	phosphorus nitride anion	pn-
239	PN⁺	phosphorus nitride cation	pn+
240	P₂^-	phosphorus diatomic anion	p2-
241	P₂⁺	phosphorus diatomic cation	p2+
242	AsN	Arsenic mononitride	asn
243	AsP	Arsenic monophosphide	asp
244	SbN	Antimony nitride	sbn
245	As₂	Arsenic diatomic	as2
246	HNB	hydrogen nitrogen boron	hnb
247	HNC	hydrogen isocyanide	hnc
248	HCN^-	Hydrogen cyanide anion	hcn-
249	HCP	Phosphaethyne	hcp
250	HCP⁺	Phosphaethyne cation	hcp+
251	NNH	Dinitrogen monohydride	nnh
252	HPO	Hydrogen phosphorus oxide	hpo
253	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
254	CNH₂	Aminomethylidyne radical	cnh2
255	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
256	H₂CN	Dihydrogen cyanide radical	h2cn
257	H₂CN⁺	hydrocyanonium cation	h2cn+
258	HCNH	methyleneazane	hcnh
259	HCNH⁺	N-protonated HCN	hcnh+
260	H₂NN	Isodiazene	h2nn
261	CH₂PH	Phosphaethene	ch3p
262	P₂H₄	Diphosphine	p2h4
263	CH₃PH₂	Methyl phosphine	ch3ph2
264	CH₃NH₃⁺	protonated methylamine	ch3nh3+
265	LiO^-	lithium oxide anion	lio-
266	LiO⁺	lithium oxide cation	lio+
267	NaO^-	sodium oxide anion	nao-
268	NaO⁺	sodium oxide cation	nao+
269	KO	Potassium monoxide	ko
270	KO⁺	Potassium monoxide cation	ko+
271	CuO	Copper Monoxide	cuo
272	LiSe	Lithium monoselenide	lise
273	BeO	beryllium oxide	beo
274	BeO^-	Beryllium monoxide anion	beo-
275	BeO⁺	Beryllium monoxide cation	beo+
276	BeS	beryllium sulfide	bes
277	MgO	magnesium oxide	mgo
278	MgO^-	magnesium oxide anion	mgo-
279	MgO⁺	magnesium oxide cation	mgo+
280	MgS	magnesium sulfide	mgs
281	MgS^-	magnesium sulfide anion	mgs-
282	MgS⁺	magnesium sulfide cation	mgs+
283	ZnO	zinc monoxide	zno
284	ZnS	Zinc sulfide	zns
285	BeS^-	Beryllium monosulfide anion	bes-
286	BeS⁺	Beryllium monosulfide cation	bes+
287	BO^-	boron monoxide anion	bo-
288	AlO	Aluminum monoxide	alo
289	AlO^-	Aluminum monoxide anion	alo-
290	AlO⁺	aluminum monoxide cation	alo+
291	BS	boron sulfide	bs
292	BS^-	boron monosulfide anion	bs-
293	BS⁺	boron monosulfide cation	bs+
294	AlS	Aluminum sulfide	als
295	AlS^-	aluminum monosulfide anion	als-
296	AlS⁺	aluminum monosulfide cation	als+
297	GaO	Gallium monoxide	gao
298	GaS	Gallium monosulfide	gas
299	BO⁺	boron monoxide cation	bo+
300	CS	carbon monosulfide	cs
301	CS^-	carbon monosulfide anion	cs-
302	CS⁺	carbon monosulfide cation	cs+
303	SiO	Silicon monoxide	sio
304	SiO^-	silicon monoxide anion	sio-
305	SiO⁺	silicon monoxide cation	sio+
306	SiS	silicon monosulfide	sis
307	SiS^-	silicon monosulfide anion	sis-
308	SiS⁺	silicon monosulfide cation	sis+
309	CSe	Carbon monoselenide	cse
310	CSe^-	Carbon monoselenide anion	cse-
311	CSe⁺	Carbon monoselenide cation	cse+
312	GeSe	Germanium monoselenide	gese
313	NS^-	nitrogen sulfide anion	ns-
314	NS⁺	nitrogen sulfide cation	ns+
315	PO^-	phosphorus monoxide anion	po-
316	PO⁺	phosphorus monoxide cation	po+
317	PS^-	phosphorus monosulfide anion	ps-
318	PS⁺	phosphorus monosulfide cation	ps+
319	AsO	Arsenic monoxide	aso
320	O₂^--	dioxygen dianion	o2--
321	SO^-	sulfur monoxide anion	so-
322	S₂^-	sulfur diatomic anion	s2-
323	S₂⁺	sulfur diatomic cation	s2+
324	SeO^-	selenium monoxide anion	seo-
325	SeO⁺	selenium monoxide cation	seo+
326	SeS	Selenium monosulfide	ses
327	SeS^-	selenium monosulfide anion	ses-
328	SeS⁺	selenium monosulfide cation	ses+
329	TeO	Tellurium monoxide	teo
330	Se₂	Selenium diatomic	se2
331	Se₂^-	selenium diatomic anion	se2-
332	Se₂⁺	selenium diatomic cation	se2+
333	Te₂	Tellurium diatomic	te2
334	NaOH	sodium hydroxide	naoh
335	KOH	Potassium hydroxide	koh
336	MgOH	magnesium hydroxide	mgoh
337	CaOH	Calcium monohydroxide	caoh
338	HBS	hydrogen boron sulfide	hbs
339	HCO	Formyl radical	hco
340	HCO⁺	Formyl cation	hco+
341	HCS	Thioformyl radical	hcs
342	HCS^-	Thioformyl anion	hcs-
343	HCS⁺	Thioformyl cation	hcs+
344	HNO	Nitrosyl hydride	hno
345	HNO^-	Nitrosyl hydride anion	hno-
346	HNS	Sulfur imide	hns
347	HNS^-	Sulfur imide anion	hns-
348	HO₂^-	Hydroperoxy anion	ho2-
349	HS₂	Thiosulfeno radical	hs2
350	HOCH	hydroxycarbene	hoch
351	H₂CSe	Selenoformaldehyde	h2cse
352	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
353	H₂Se₂	hydrogen diselenide	h2se2
354	CH₃O	Methoxy radical	ch3o
355	CH₃S	thiomethoxy	ch3s
356	NH₃O	Ammonia Oxide	nh3o
357	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
358	CH₃OH⁺	Methyl alcohol cation	ch3oh+
359	CH₃SeH	Methane selenol	ch3seh
360	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
361	H₂ONH₃	Water Ammonia Dimer	h2onh3
362	LiCl^-	lithium chloride anion	licl-
363	LiCl⁺	lithium chloride cation	licl+
364	NaF^-	sodium fluoride anion	naf-
365	KF	Potassium Fluoride	kf
366	NaCl^-	sodium chloride anion	nacl-
367	NaCl⁺	sodium chloride cation	nacl+
368	KCl	Potassium Chloride	kcl
369	CuF	Copper monofluoride	cuf
370	LiBr^-	lithium bromide anion	libr-
371	LiBr⁺	lithium bromide cation	libr+
372	CuCl	Copper monochloride	cucl
373	NaBr	Sodium Bromide	nabr
374	NaBr^-	sodium bromide anion	nabr-
375	NaBr⁺	sodium bromide cation	nabr+
376	KBr	Potassium Bromide	kbr
377	LiI	Lithium Iodide	lii
378	NaI	Sodium Iodide	nai
379	KI	Potassium Iodide	ki
380	LiF^-	lithium fluoride anion	lif-
381	BeF	Beryllium monofluoride	bef
382	BeF^-	Beryllium monofluoride anion	bef-
383	BeF⁺	Beryllium monofluoride cation	bef+
384	BeCl	beryllium monochloride	becl
385	MgF	Magnesium monofluoride	mgf
386	MgF^-	magnesium fluoride anion	mgf-
387	CaF	Calcium monofluoride	caf
388	MgCl	magnesium monochloride	mgcl
389	MgCl^-	magnesium monochloride anion	mgcl-
390	MgCl⁺	magnesium monochloride cation	mgcl+
391	CaCl	calcium monochloride	cacl
392	ZnF^-	Zinc monofluoride anion	znf-
393	ZnF⁺	Zinc monofluoride cation	znf+
394	ZnCl	Zinc monochloride	zncl
395	BeCl^-	beryllium monochloride anion	becl-
396	BeCl⁺	beryllium monochloride cation	becl+
397	BF	Boron monofluoride	bf
398	BF^-	Boron monofluoride anion	bf-
399	BF⁺	Boron monofluoride cation	bf+
400	AlF	Aluminum monofluoride	alf
401	AlF^-	Aluminum monofluoride anion	alf-
402	AlF⁺	Aluminum monofluoride cation	alf+
403	BCl	boron monochloride	bcl
404	BCl^-	boron monochloride anion	bcl-
405	BCl⁺	boron monochloride cation	bcl+
406	AlCl^-	aluminum monochloride anion	alcl-
407	AlCl⁺	aluminum monochloride cation	alcl+
408	BBr	Boron monobromide	bbr
409	GaF	Gallium monofluoride	gaf
410	GaCl	Gallium monochloride	gacl
411	AlI	Aluminum monoiodide	ali
412	GaBr	Gallium monobromide	gabr
413	CF^-	carbon monofluoride anion	cf-
414	CF⁺	carbon monofluoride cation	cf+
415	CCl	carbon monochloride	ccl
416	CCl^-	carbon monochloride anion	ccl-
417	CCl⁺	carbon monochloride cation	ccl+
418	SiF^-	silicon monofluoride anion	sif-
419	SiCl	Clorosilylidyne	sicl
420	SiCl^-	silicon monochloride anion	sicl-
421	SiCl⁺	silicon monochloride cation	sicl+
422	GeF	Germanium monofluoride	gef
423	GeCl	Germanium monochloride	gecl
424	NF	nitrogen fluoride	nf
425	NF^-	nitrogen monofluorine anion	nf-
426	NF⁺	nitrogen monofluoirde cation	nf+
427	NCl^-	nitrogen monochloride anion	ncl-
428	NCl⁺	nitrogen monochloride cation	ncl+
429	PF	phosphorus monofluoride	pf
430	PF^-	phosphorus monofluoride anion	pf-
431	PF⁺	phosphorus monofluoride cation	pf+
432	PCl	phosphorus chloride	pcl
433	PCl^-	phosphorus monochloride anion	pcl-
434	PCl⁺	phosphorus monochloride cation	pcl+
435	NBr	nitrogen monobromide	nbr
436	SbF	Antimony monofluoride	sbf
437	SbCl	Antimony monochloride	sbcl
438	FO^-	flourine oxide anion	fo-
439	FO⁺	fluorine monoxide cation	fo+
440	ClO	Monochlorine monoxide	clo
441	ClO^-	chlorine monoxide anion	clo-
442	ClO⁺	chlorine monoxide cation	clo+
443	SF^-	sulfur monofluoride anion	sf-
444	SF⁺	sulfur monofluoride cation	sf+
445	SCl^-	sulfur monochloride anion	scl-
446	SCl⁺	sulfur monochloride cation	scl+
447	BrO^-	Bromine monoxide anion	bro-
448	BrO⁺	Bromine monoxide cation	bro+
449	SBr	Sulfur monobromide radical	sbr
450	SBr⁺	Sulfur monobromide cation	sbr+
451	IO	Iodine monoxide	io
452	SeBr	Selenium monobromide	sebr
453	ClF^-	clorine monofluoride anion	clf-
454	BrF^-	bromine fluoride anion	brf-
455	BrF⁺	bromine fluoride cation	brf+
456	BrCl^-	bromine chloride anion	brcl-
457	BrCl⁺	bromine chloride cation	brcl+
458	IF	Iodine monofluoride	if
459	ICl	Iodine monochloride	icl
460	IBr	Iodine monobromide	ibr
461	I₂	Iodine diatomic	i2
462	I₂⁺	Iodine diatomic cation	i2+
463	HCCl	Chloromethylene	hccl
464	HSiF	fluorosilylene	hsif
465	HSiCl	Chlorosilylene	hsicl
466	HSiBr	monobromosilylene	hsibr
467	CHBr	bromomethylene	chbr
468	HOF	Hypofluorous acid	hfo
469	DOCl	Hypochlorous acid-d	docl
470	HOBr	Hypobromous acid	hobr
471	HOBr⁺	Hypobromous acid cation	hobr+
472	HOI	Hypoiodous acid	hoi
473	FHF	Hydrogen difluoride	fhf
474	FHF^-	Hydrogen difluoride anion	fhf-
475	NH₂F	monofluoroamine	nh2f
476	H₂F₂	Hydrogen fluoride dimer	h2f2
477	CD₃F	methylfluoride-d3	cd3f
478	CD₃Cl	methyl chloride d3	cd3cl
479	CH₃Cl⁺	Methyl chloride cation	ch3cl+
480	SiH₃F	monofluorosilane	sih3f
481	GeH₃F	monofluorogermane	geh3f
482	GeH₃Cl	monochlorogermane	geh3cl
483	CH₃I	methyl iodide	ch3i
484	SiH₃I	Silyl Iodide	sih3i
485	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
486	Ne₂	Neon diatomic	ne2
487	C₃⁺	carbon trimer cation	c3+
488	SiC₂	Silicon dicarbide	sic2
489	C₃H₃	Propargyl radical	propargyl
490	C₃H₃^-	Propargyl anion	c3h3-
491	C₃H₃⁺	cyclopropenyl cation	cpr+
492	C₃H₃⁺	Propargyl cation	c3h3+
493	CH₂CCH₂	allene	allene
494	C₃H₅⁺	Allyl cation	allyl+
495	CH₃CHCH	1-propenyl radical	ch3chch
496	Zn(CH₃)₂	dimethyl zinc	dmz
497	C₃H₆	Cyclopropane	c3h6
498	CH₃CHCH₃	Isopropyl radical	isopropyl
499	SiH₂(CH₃)₂	dimethylsilane	dms
500	KCN	Potassium cyanide	kcn

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

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+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

Gallium atom

Ga^-

Gallium atom anion

ga-

Ga⁺

Gallium atom cation

ga+

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

GaH

Gallium monohydride

gah

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Germanium atom

Ge^-

Germanium anion

ge-

Ge⁺

Germanium cation

ge+

Tin atom

Sn⁺

Tin cation

sn+

Methylidyne

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

SiH₃^-

Silyl anion

sih3-

GeH₃

Germyl radical

geh3

GeH₃⁺

germyl cation

geh3+

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

100

CHD₃

methane-d3

chd3

101

SiH₄⁺

Silane cation

sih4+

102

SnH₄

Stannane

snh4

103

N^-

Nitrogen atom anion

104

N⁺

Nitrogen atom cation

105

P^-

Phosphorus atom anion

106

P⁺

Phosphorus atom cation

107

Antimony atom

108

Imidogen

109

NH^-

Imidogen anion

nh-

110

NH⁺

imidogen cation

nh+

111

PH^-

phosphorus monohydride anion

ph-

112

PH⁺

phosphorus monohydride cation

ph+

113

AsH

Arsenic monohydride

ash

114

AsH⁺

Arsenic monohydride cation

ash+

115

SbH

Antimony monohydride

sbh

116

ND₂

Amidogen-d2

nd2

117

NH₂^-

amino anion

nh2-

118

PH₂

Phosphino radical

ph2

119

PH₂^-

Phosphino anion

ph2-

120

PH₂⁺

Phosphino cation

ph2+

121

AsH₂

Arsenic dihydride

ash2

122

AsH₂⁺

Arsenic dihydride cation

ash2+

123

ND₃

Ammonia-d3

nd3

124

AsH₃⁺

Arsine cation

ash3+

125

SbH₃

Stibine

sbh3

126

AsH₄⁺

Arsonium

ash4+

127

O^-

Oxygen atom anion

128

O⁺

Oxygen atom cation

129

Chromium atom

130

Tellurium atom

131

Te⁺

Tellurium atom cation

te+

132

Hydroxyl-d

133

Mercapto-d

134

TeH

Telluryl radical

teh

135

D₂O

Deuterium oxide

d2o

136

D₂S

Hydrogen sulfide-d2

d2s

137

H₂S^-

Hydrogen sulfide anion

h2s-

138

H₂Te

Hydrogen Telluride

h2te

139

Manganese atom

140

Iodine atom

iodine

141

I^-

Iodine atom anion

iodine-

142

I⁺

Iodine atom cation

iodine+

143

Hydrofluoric acid-d

144

HF^-

hydrogen fluoride anion

hf-

145

HF⁺

hydrogen fluoride cation

hf+

146

DCl

Hydrochloric acid-d

dcl

147

HCl

Hydrogen chloride

hcl

148

HCl^-

hydrogen chloride anion

hcl-

149

Hydrogen iodide

150

HI⁺

Hydrogen iodide cation

hi+

151

H₂F⁺

dihydrogen fluoride cation

h2f+

152

H₂I⁺

Iodonium

h2i+

153

Ne^-

Neon atom anion

ne-

154

Ne⁺

Neon atom cation

ne+

155

Argon atom

156

Ar^-

Argon atom anion

ar-

157

Ar⁺

Argon atom cation

ar+

158

Iron atom

159

Xenon atom

160

NeH⁺

neon hydrogen cation

neh+

161

XeH⁺

Xenon, protonated

xeh+

162

Cobalt atom

cobalt

163

Nickel atom

164

Li₂

Lithium diatomic

li2

165

Li₂^-

lithium diatomic anion

li2-

166

NaLi

lithium sodium

lina

167

NaLi^-

lithium sodium anion

lina-

168

NaLi⁺

lithium sodium cation

lina+

169

LiK

Lithium Potassium

lik

170

Na₂

Sodium diatomic

na2

171

NaK

Sodium Potassium

nak

172

NaK⁺

Sodium Potassium diatomic cation

nak+

173

K₂

Potassium diatomic

174

Cu₂

Copper diatomic

cu2

175

LiBe

Lithium Beryllium

libe

176

LiMg

Lithium magnesium

limg

177

NaBe

Sodium Beryllium

nabe

178

NaMg

Sodium Magnesium

namg

179

Be₂^-

Beryllium diatomic anion

be2-

180

Be₂⁺

Beryllium diatomic cation

be2+

181

Mg₂^-

magnesium diatomic anion

mg2-

182

Mg₂⁺

magnesium diatomic cation

mg2+

183

B₂^-

Boron diatomic anion

b2-

184

Al₂

Aluminum diatomic

al2

185

Al₂^-

aluminum diatomic anion

al2-

186

Al₂⁺

aluminum diatomic cation

al2+

187

LiBH₄

Lithium borohydride

libh4

188

Al₂H₆

dialane

al2h6

189

LiC

Lithium Carbide

lic

190

boron monocarbide

191

BC^-

boron monocarbide anion

bc-

192

BC⁺

boron monocarbide cation

bc+

193

C₂^-

carbon diatomic anion

c2-

194

SiC^-

silicon monocarbide anion

sic-

195

SiC⁺

silicon monocarbide cation

sic+

196

Si₂

Silicon diatomic

si2

197

Si₂^-

silcon diatomic anion

si2-

198

Si₂⁺

silcon diatomic cation

si2+

199

GeC

Germanium monocarbide

gec

200

Ge₂

Germanium diatomic

ge2

201

C₂H⁺

Ethynyl cation

c2h+

202

ZnCH₂

Zinc methylene

znch2

203

C₂H₂

Acetylene

c2h2

204

CCH₂

vinylidene

205

Si₂H₂

disilyne

si2h2

206

CuCH₃

monomethyl copper

cuch3

207

ZnCH₃

Zinc monomethyl

znch3

208

C₂H₄

Ethylene

c2h4

209

CH₃CH

methylmethylene

ch3ch

210

CH₂SiH₂

silaethylene

ch2sih2

211

C₂H₅^-

Ethyl anion

c2h5-

212

C₂H₅⁺

Ethyl cation

c2h5+

213

C₂H₆⁺

ethane cation

c2h6+

214

CH₃SiH₃

methyl silane

ch3sih3

215

GeH₃CH₃

methyl germane

geh3ch3

216

C₂H₇⁺

Ethane, protonated

c2h7+

217

LiN

Lithium Nitride

lin

218

LiN⁺

Lithium Nitride cation

lin+

219

BeN

Beryllium mononitride

ben

220

BeN^-

Beryllium mononitride anion

ben-

221

BN^-

boron nitride anion

bn-

222

AlN^-

aluminum mononitride anion

aln-

223

AlN⁺

aluminum mononitride cation

aln+

224

GaN

Gallium mononitride

gan

225

BN⁺

boron nitride cation

bn+

226

AlN

Aluminum nitride

aln

227

CN⁺

Cyano cation

cn+

228

Carbon monophosphide

229

CP^-

carbon monophosphide anion

cp-

230

CP⁺

carbon monophosphide cation

cp+

231

SiN

Silicon nitride

sin

232

SiN^-

silicon mononitride anion

sin-

233

SiN⁺

silicon mononitride cation

sin+

234

SiP^-

Silicon monophosphide anion

sip-

235

SiP⁺

Silicon monophosphide cation

sip+

236

TiN

Titanium mononitride

tin

237

Phosphorus mononitride

238

PN^-

phosphorus nitride anion

pn-

239

PN⁺

phosphorus nitride cation

pn+

240

P₂^-

phosphorus diatomic anion

p2-

241

P₂⁺

phosphorus diatomic cation

p2+

242

AsN

Arsenic mononitride

asn

243

AsP

Arsenic monophosphide

asp

244

SbN

Antimony nitride

sbn

245

As₂

Arsenic diatomic

as2

246

HNB

hydrogen nitrogen boron

hnb

247

HNC

hydrogen isocyanide

hnc

248

HCN^-

Hydrogen cyanide anion

hcn-

249

HCP

Phosphaethyne

hcp

250

HCP⁺

Phosphaethyne cation

hcp+

251

NNH

Dinitrogen monohydride

nnh

252

HPO

Hydrogen phosphorus oxide

hpo

253

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

254

CNH₂

Aminomethylidyne radical

cnh2

255

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

256

H₂CN

Dihydrogen cyanide radical

h2cn

257

H₂CN⁺

hydrocyanonium cation

h2cn+

258

HCNH

methyleneazane

hcnh

259

HCNH⁺

N-protonated HCN

hcnh+

260

H₂NN

Isodiazene

h2nn

261

CH₂PH

Phosphaethene

ch3p

262

P₂H₄

Diphosphine

p2h4

263

CH₃PH₂

Methyl phosphine

ch3ph2

264

CH₃NH₃⁺

protonated methylamine

ch3nh3+

265

LiO^-

lithium oxide anion

lio-

266

LiO⁺

lithium oxide cation

lio+

267

NaO^-

sodium oxide anion

nao-

268

NaO⁺

sodium oxide cation

nao+

269

Potassium monoxide

270

KO⁺

Potassium monoxide cation

ko+

271

CuO

Copper Monoxide

cuo

272

LiSe

Lithium monoselenide

lise

273

BeO

beryllium oxide

beo

274

BeO^-

Beryllium monoxide anion

beo-

275

BeO⁺

Beryllium monoxide cation

beo+

276

BeS

beryllium sulfide

bes

277

MgO

magnesium oxide

mgo

278

MgO^-

magnesium oxide anion

mgo-

279

MgO⁺

magnesium oxide cation

mgo+

280

MgS

magnesium sulfide

mgs

281

MgS^-

magnesium sulfide anion

mgs-

282

MgS⁺

magnesium sulfide cation

mgs+

283

ZnO

zinc monoxide

zno

284

ZnS

Zinc sulfide

zns

285

BeS^-

Beryllium monosulfide anion

bes-

286

BeS⁺

Beryllium monosulfide cation

bes+

287

BO^-

boron monoxide anion

bo-

288

AlO

Aluminum monoxide

alo

289

AlO^-

Aluminum monoxide anion

alo-

290

AlO⁺

aluminum monoxide cation

alo+

291

boron sulfide

292

BS^-

boron monosulfide anion

bs-

293

BS⁺

boron monosulfide cation

bs+

294

AlS

Aluminum sulfide

als

295

AlS^-

aluminum monosulfide anion

als-

296

AlS⁺

aluminum monosulfide cation

als+

297

GaO

Gallium monoxide

gao

298

GaS

Gallium monosulfide

gas

299

BO⁺

boron monoxide cation

bo+

300

carbon monosulfide

301

CS^-

carbon monosulfide anion

cs-

302

CS⁺

carbon monosulfide cation

cs+

303

SiO

Silicon monoxide

sio

304

SiO^-

silicon monoxide anion

sio-

305

SiO⁺

silicon monoxide cation

sio+

306

SiS

silicon monosulfide

sis

307

SiS^-

silicon monosulfide anion

sis-

308

SiS⁺

silicon monosulfide cation

sis+

309

CSe

Carbon monoselenide

cse

310

CSe^-

Carbon monoselenide anion

cse-

311

CSe⁺

Carbon monoselenide cation

cse+

312

GeSe

Germanium monoselenide

gese

313

NS^-

nitrogen sulfide anion

ns-

314

NS⁺

nitrogen sulfide cation

ns+

315

PO^-

phosphorus monoxide anion

po-

316

PO⁺

phosphorus monoxide cation

po+

317

PS^-

phosphorus monosulfide anion

ps-

318

PS⁺

phosphorus monosulfide cation

ps+

319

AsO

Arsenic monoxide

aso

320

O₂^--

dioxygen dianion

o2--

321

SO^-

sulfur monoxide anion

so-

322

S₂^-

sulfur diatomic anion

s2-

323

S₂⁺

sulfur diatomic cation

s2+

324

SeO^-

selenium monoxide anion

seo-

325

SeO⁺

selenium monoxide cation

seo+

326

SeS

Selenium monosulfide

ses

327

SeS^-

selenium monosulfide anion

ses-

328

SeS⁺

selenium monosulfide cation

ses+

329

TeO

Tellurium monoxide

teo

330

Se₂

Selenium diatomic

se2

331

Se₂^-

selenium diatomic anion

se2-

332

Se₂⁺

selenium diatomic cation

se2+

333

Te₂

Tellurium diatomic

te2

334

NaOH

sodium hydroxide

naoh

335

KOH

Potassium hydroxide

koh

336

MgOH

magnesium hydroxide

mgoh

337

CaOH

Calcium monohydroxide

caoh

338

HBS

hydrogen boron sulfide

hbs

339

HCO

Formyl radical

hco

340

HCO⁺

Formyl cation

hco+

341

HCS

Thioformyl radical

hcs

342

HCS^-

Thioformyl anion

hcs-

343

HCS⁺

Thioformyl cation

hcs+

344

HNO

Nitrosyl hydride

hno

345

HNO^-

Nitrosyl hydride anion

hno-

346

HNS

Sulfur imide

hns

347

HNS^-

Sulfur imide anion

hns-

348

HO₂^-

Hydroperoxy anion

ho2-

349

HS₂

Thiosulfeno radical

hs2

350

HOCH

hydroxycarbene

hoch

351

H₂CSe

Selenoformaldehyde

h2cse

352

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

353

H₂Se₂

hydrogen diselenide

h2se2

354

CH₃O

Methoxy radical

ch3o

355

CH₃S

thiomethoxy

ch3s

356

NH₃O

Ammonia Oxide

nh3o

357

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

358

CH₃OH⁺

Methyl alcohol cation

ch3oh+

359

CH₃SeH

Methane selenol

ch3seh

360

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

361

H₂ONH₃

Water Ammonia Dimer

h2onh3

362

LiCl^-

lithium chloride anion

licl-

363

LiCl⁺

lithium chloride cation

licl+

364

NaF^-

sodium fluoride anion

naf-

365

Potassium Fluoride

366

NaCl^-

sodium chloride anion

nacl-

367

NaCl⁺

sodium chloride cation

nacl+

368

KCl

Potassium Chloride

kcl

369

CuF

Copper monofluoride

cuf

370

LiBr^-

lithium bromide anion

libr-

371

LiBr⁺

lithium bromide cation

libr+

372

CuCl

Copper monochloride

cucl

373

NaBr

Sodium Bromide

nabr

374

NaBr^-

sodium bromide anion

nabr-

375

NaBr⁺

sodium bromide cation

nabr+

376

KBr

Potassium Bromide

kbr

377

LiI

Lithium Iodide

lii

378

NaI

Sodium Iodide

nai

379

Potassium Iodide

380

LiF^-

lithium fluoride anion

lif-

381

BeF

Beryllium monofluoride

bef

382

BeF^-

Beryllium monofluoride anion

bef-

383

BeF⁺

Beryllium monofluoride cation

bef+

384

BeCl

beryllium monochloride

becl

385

MgF

Magnesium monofluoride

mgf

386

MgF^-

magnesium fluoride anion

mgf-

387

CaF

Calcium monofluoride

caf

388

MgCl

magnesium monochloride

mgcl

389

MgCl^-

magnesium monochloride anion

mgcl-

390

MgCl⁺

magnesium monochloride cation

mgcl+

391

CaCl

calcium monochloride

cacl

392

ZnF^-

Zinc monofluoride anion

znf-

393

ZnF⁺

Zinc monofluoride cation

znf+

394

ZnCl

Zinc monochloride

zncl

395

BeCl^-

beryllium monochloride anion

becl-

396

BeCl⁺

beryllium monochloride cation

becl+

397

Boron monofluoride

398

BF^-

Boron monofluoride anion

bf-

399

BF⁺

Boron monofluoride cation

bf+

400

AlF

Aluminum monofluoride

alf

401

AlF^-

Aluminum monofluoride anion

alf-

402

AlF⁺

Aluminum monofluoride cation

alf+

403

BCl

boron monochloride

bcl

404

BCl^-

boron monochloride anion

bcl-

405

BCl⁺

boron monochloride cation

bcl+

406

AlCl^-

aluminum monochloride anion

alcl-

407

AlCl⁺

aluminum monochloride cation

alcl+

408

BBr

Boron monobromide

bbr

409

GaF

Gallium monofluoride

gaf

410

GaCl

Gallium monochloride

gacl

411

AlI

Aluminum monoiodide

ali

412

GaBr

Gallium monobromide

gabr

413

CF^-

carbon monofluoride anion

cf-

414

CF⁺

carbon monofluoride cation

cf+

415

CCl

carbon monochloride

ccl

416

CCl^-

carbon monochloride anion

ccl-

417

CCl⁺

carbon monochloride cation

ccl+

418

SiF^-

silicon monofluoride anion

sif-

419

SiCl

Clorosilylidyne

sicl

420

SiCl^-

silicon monochloride anion

sicl-

421

SiCl⁺

silicon monochloride cation

sicl+

422

GeF

Germanium monofluoride

gef

423

GeCl

Germanium monochloride

gecl

424

nitrogen fluoride

425

NF^-

nitrogen monofluorine anion

nf-

426

NF⁺

nitrogen monofluoirde cation

nf+

427

NCl^-

nitrogen monochloride anion

ncl-

428

NCl⁺

nitrogen monochloride cation

ncl+

429

phosphorus monofluoride

430

PF^-

phosphorus monofluoride anion

pf-

431

PF⁺

phosphorus monofluoride cation

pf+

432

PCl

phosphorus chloride

pcl

433

PCl^-

phosphorus monochloride anion

pcl-

434

PCl⁺

phosphorus monochloride cation

pcl+

435

NBr

nitrogen monobromide

nbr

436

SbF

Antimony monofluoride

sbf

437

SbCl

Antimony monochloride

sbcl

438

FO^-

flourine oxide anion

fo-

439

FO⁺

fluorine monoxide cation

fo+

440

ClO

Monochlorine monoxide

clo

441

ClO^-

chlorine monoxide anion

clo-

442

ClO⁺

chlorine monoxide cation

clo+

443

SF^-

sulfur monofluoride anion

sf-

444

SF⁺

sulfur monofluoride cation

sf+

445

SCl^-

sulfur monochloride anion

scl-

446

SCl⁺

sulfur monochloride cation

scl+

447

BrO^-

Bromine monoxide anion

bro-

448

BrO⁺

Bromine monoxide cation

bro+

449

SBr

Sulfur monobromide radical

sbr

450

SBr⁺

Sulfur monobromide cation

sbr+

451

Iodine monoxide

452

SeBr

Selenium monobromide

sebr

453

ClF^-

clorine monofluoride anion

clf-

454

BrF^-

bromine fluoride anion

brf-

455

BrF⁺

bromine fluoride cation

brf+

456

BrCl^-

bromine chloride anion

brcl-

457

BrCl⁺

bromine chloride cation

brcl+

458

Iodine monofluoride

459

ICl

Iodine monochloride

icl

460

IBr

Iodine monobromide

ibr

461

I₂

Iodine diatomic

462

I₂⁺

Iodine diatomic cation

i2+

463

HCCl

Chloromethylene

hccl

464

HSiF

fluorosilylene

hsif

465

HSiCl

Chlorosilylene

hsicl

466

HSiBr

monobromosilylene

hsibr

467

CHBr

bromomethylene

chbr

468

HOF

Hypofluorous acid

hfo

469

DOCl

Hypochlorous acid-d

docl

470

HOBr

Hypobromous acid

hobr

471

HOBr⁺

Hypobromous acid cation

hobr+

472

HOI

Hypoiodous acid

hoi

473

FHF

Hydrogen difluoride

fhf

474

FHF^-

Hydrogen difluoride anion

fhf-

475

NH₂F

monofluoroamine

nh2f

476

H₂F₂

Hydrogen fluoride dimer

h2f2

477

CD₃F

methylfluoride-d3

cd3f

478

CD₃Cl

methyl chloride d3

cd3cl

479

CH₃Cl⁺

Methyl chloride cation

ch3cl+

480

SiH₃F

monofluorosilane

sih3f

481

GeH₃F

monofluorogermane

geh3f

482

GeH₃Cl

monochlorogermane

geh3cl

483

CH₃I

methyl iodide

ch3i

484

SiH₃I

Silyl Iodide

sih3i

485

NH₃Cl⁺

protonated monochloroammonia

nh3cl+

486

Ne₂

Neon diatomic

ne2

487

C₃⁺

carbon trimer cation

c3+

488

SiC₂

Silicon dicarbide

sic2

489

C₃H₃

Propargyl radical

propargyl

490

C₃H₃^-

Propargyl anion

c3h3-

491

C₃H₃⁺

cyclopropenyl cation

cpr+

492

C₃H₃⁺

Propargyl cation

c3h3+

493

CH₂CCH₂

allene

494

C₃H₅⁺

Allyl cation

allyl+

495

CH₃CHCH

1-propenyl radical

ch3chch

496

Zn(CH₃)₂

dimethyl zinc

dmz

497

C₃H₆

Cyclopropane

c3h6

498

CH₃CHCH₃

Isopropyl radical

isopropyl

499

SiH₂(CH₃)₂

dimethylsilane

dms

500

KCN

Potassium cyanide

kcn

501

CuCN

Copper cyanide

cucn

502

AlCN

Aluminum monocyanide

alcn

503

AlNC

Aluminum isocyanide

alnc

504

CNN

Diazocarbene

cnn

505

N₃^-

azide anion

n3-

506

HCNN

diazomethyl radical

hcnn

507

HN₃

hydrogen azide

hn3

508

CH₂N₂

diazirine

ch2n2

509

CH₂NN

diazomethane

ch2nn

510

CH₃CN⁺

Acetonitrile cation

ch3cn+

511

CH₃NC

methyl isocyanide

ch3nc

512

CH₃CHN

methylmethaniminyl radical

ch3chn

513

NHCHNH₂

aminomethanimine

cn2h4

514

C₂H₅N

Aziridine

c2h5n

515

CH₂CHNH₂

aminoethene

516

CH₂NCH₃

N-methylmethanimine

nmm

517

CH₃CHNH

ethanimine

518

NH₂BHNH₂

diaminoborane

nh2bhnh2

519

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

520

CH₃NHCH₃

Dimethylamine

ch3nhch3

521

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

522

Li₂O⁺

dilithium oxide cation

li2o+

523

LiO₂

Lithium dioxide

lio2

524

CNO^-

fulminate

cno-

525

NCO^-

cyanate

nco-

526

SCN

thiocyanato radical

scn

527

SCN^-

thiocyanide anion

scn-

528

BO₂

Boron dioxide

bo2

529

BO₂^-

Boron dioxide anion

bo2-

530

BO₂⁺

Boron dioxide cation

bo2+

531

N₂O⁺

Nitrous oxide cation

n2o+

532

NNS

Nitrogen sulfide

nns

533

PPO

Phosphorus oxide phosphide

ppo

534

CO₂

Carbon dioxide

co2

535

CO₂^-

Carbon dioxide anion

co2-

536

CO₂⁺

Carbon dioxide cation

co2+

537

OCS⁺

Carbonyl sulfide cation

cos+

538

SiO₂

silicon dioxide

sio2

539

CS₂^-

Carbon disulfide anion

cs2-

540

CS₂⁺

Carbon disulfide cation

cs2+

541

GeO₂

Germanium dioxide

geo2

542

GeS₂

Germanium disulfide

ges2

543

SCTe

Carbon sulfide Telluride

scte

544

NO₂^-

Nitrogen dioxide anion

no2-

545

PO₂

Phosphorus dioxide

po2

546

PO₂^-

Phosphorus dioxide anion

po2-

547

PO₂⁺

Phosphorus dioxide cation

po2+

548

AsO₂

Aresenic dioxide

aso2

549

O₃^-

Ozone anion

o3-

550

O₃⁺

Ozone cation

o3+

551

SO₂

Sulfur dioxide

so2

552

SO₂^-

Sulfur dioxide anion

so2-

553

SO₂⁺

Sulfur dioxide cation

so2+

554

SSO

Disulfur monoxide

sso

555

S₃^-

Sulfur trimer anion

s3-

556

TeO₂

Tellurium Dioxide

teo2

557

CS₂H⁺

Carbon disulfide, protonated

cs2h+

558

HNCO

Isocyanic acid

hnco

559

HOCN

cyanic acid

hocn

560

HCO₂^-

formate anion

hco2-

561

HNNO

nitrosoazane

hnno

562

HCOO

formate neutral radical

hcoo

563

HOCO⁺

Hydrocarboxyl cation

hoco+

564

HNO₂

Nitrous acid

hno2

565

HNO₂⁺

nitrous acid cation

hno2+

566

CH₂CO⁺

Ketene cation

ch2co+

567

HCCOH

ethynol

hccoh

568

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

569

CH₂O₂

Dioxirane

diox

570

H₂O₃

Hydrogen trioxide

h2o3

571

NaOCH₃

Sodium methoxide

naoch3

572

CH₂CHO

Vinyloxy radical

ch2cho

573

CH₃CO

Acetyl radical

ch3co

574

CH₃CO^-

Acetyl anion

ch3co-

575

CH₃CO⁺

acetyl cation

ch3co+

576

CHONH₂

formamide

577

CH₂OOH

CH2OOH radical

ch2ooh

578

CH₃OO

methylperoxy radical

ch3oo

579

CH₃OO^-

methylperoxy anion

ch3oo-

580

CH₃OO⁺

methylperoxy cation

ch3oo+

581

CH₂CHOH

ethenol

ch2choh

582

H₂CONH₂⁺

protonated formamide

h2conh2+

583

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

584

CH₂(OH)₂

methanediol

ch2o2h2

585

CH₃OOH

Methyl peroxide

ch3ooh

586

H₂OH₂CO

water formaldehyde dimer

h2oh2co

587

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

588

CH₃CH₂O

Ethoxy radical

ethoxy

589

CH₃OCH₂

methoxymethyl radical

ch3och2

590

CH₃CH₂OH

Ethanol

etoh

591

CH₃OCH₃

Dimethyl ether

meome

592

CH₃OHH₂O

methanol water dimer

ch3ohh2o

593

H₂OCH₃OH

water methanol dimer

h2och3oh

594

ZnF₂

Zinc difluoride

znf2

595

FCN

Cyanogen fluoride

fcn

596

ClCN

chlorocyanogen

clcn

597

ICN

Cyanogen iodide

icn

598

FBO

Boron monofluoride monoxide

fbo

599

BeF₂

Beryllium fluoride

bef2

600

MgF₂

Magnesium fluoride

mgf2

601

BeCl₂

Beryllium chloride

becl2

602

MgCl₂

Magnesium dichloride

mgcl2

603

CaCl₂

Calcium Chloride

cacl2

604

ZnCl₂

Zinc dichloride

zncl2

605

BeBr₂

Beryllium bromide

bebr2

606

CaF₂

Calcium difluoride

caf2

607

FNO

Nitrosyl fluoride

fno

608

ClNO

Nitrosyl chloride

clno

609

BrNO

Nitrosyl bromide

brno

610

INO

Nitrosyl iodide

ino

611

CF₂^-

Difluoromethylene anion

cf2-

612

CF₂⁺

Difluoromethylene cation

cf2+

613

SiF₂

Silicon difluoride

sif2

614

CCl₂

dichloromethylene

ccl2

615

CCl₂^-

dichloromethylene anion

ccl2-

616

CCl₂⁺

dichloromethylene cation

ccl2+

617

SiCl₂

Dichlorosilylene

sicl2

618

GeF₂

Germanium difluoride

gef2

619

GeCl₂

Germanium dichloride

gecl2

620

FOO

Dioxygen monofluoride radical

foo

621

FOO⁺

Fluorine dioxide cation

foo+

622

ClOO

chloroperoxy radical

cloo

623

ClOO⁺

chloroperoxy cation

cloo+

624

OClO

Chlorine dioxide

oclo

625

OClO⁺

Chlorine dioxide cation

oclo+

626

ClS₂

Sulfur chloride

cls2

627

NF₂

Difluoroamino radical

nf2

628

NF₂⁺

Difluoroamino cation

nf2+

629

PF₂⁺

Phosphorus difluoride cation

pf2+

630

F₂O

Difluorine monoxide

f2o

631

SF₂^-

sulfur difluoride anion

sf2-

632

SF₂⁺

sulfur difluoride cation

sf2+

633

Cl₂O

Dichlorine monoxide

cl2o

634

SeF₂

Selenium difluoride

sef2

635

BrOCl

Bromine hypochlorite

brocl

636

SeCl₂

Selenium Dichloride

secl2

637

SBr₂

Sulfur dibromide

sbr2

638

SeBr₂

Selenium dibromide

sebr2

639

BrOBr

Bromine oxide

brobr

640

F₃^-

trifluoride anion

f3-

641

Cl₃^-

trichloride anion

cl3-

642

Br₃^-

tribromide anion

br3-

643

I₃^-

triiodide

i3-

644

HCCF

Fluoroacetylene

hccf

645

HCCF⁺

fluoroacetylene cation

hccf+

646

HFCO

formyl fluoride

hfco

647

COHCl

Formyl chloride

cohcl

648

COHBr

Formyl bromide

cohbr

649

BHF₂

Difluoroborane

bhf2

650

BHCl₂

Borane, dichloro-

bhcl2

651

CHF₂

difluoromethyl radical

chf2

652

HOClO

Chlorous acid

hoclo

653

CH₂F₂

Methane, difluoro-

ch2f2

654

CH₂FCl

fluorochloromethane

ch2fcl

655

CH₂FI

fluoroiodomethane

ch2fi

656

CH₂Br₂

dibromomethane

ch2br2

657

CH₂ClI

chloroiodomethane

ch2cli

658

CH₂BrI

bromoiodomethane

ch2bri

659

CH₂I₂

Diiodomethane

ch2i2

660

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

661

CH₂CHF

Ethene, fluoro-

ch2chf

662

CH₂CHF⁺

fluoroethene cation

ch2chf+

663

C₂H₃Cl

Ethene, chloro-

ch2chcl

664

C₂H₃Br

vinyl bromide

c2h3br

665

C₂H₃I

Vinyl iodide

c2h3i

666

CH₃OCl

methyl hypochlorite

ch3ocl

667

C₂H₅F

fluoroethane

c2h5f

668

CH₃CH₂Cl

Ethyl chloride

c2h5cl

669

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

670

C₂H₅Br

Ethyl bromide

etbr

671

C₂H₅I

Ethyl iodide

c2h5i

672

KrF₂

Krypton difluoride

krf2

673

XeF₂

Xenon difluoride

xef2

674

C₄⁺

Carbon tetramer cation

c4+

675

C₂H₃CCH

1-Buten-3-yne

c2h3cch

676

C₄H₄

cyclobutadiene

cbd

677

H₂CCCCH₂

Butatriene

h2cccch2

678

C₄H₆

1-Methylcyclopropene

c3100047

679

C₄H₆

Cyclobutene

c822355

680

C₄H₆

Methylenecyclopropane

c6142730

681

CH₂CCHCH₃

1,2-Butadiene

butad12

682

CH₂CHCHCH₂

1,3-Butadiene

c106990

683

CH₃CCCH₃

2-Butyne

c503173

684

CH₃CHCHCH₂

methylallyl radical

c4h7

685

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

686

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

687

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

688

B(CH₃)₃

trimethylborane

bme3

689

Al(CH₃)₃

trimethyl aluminum

tma

690

C(CH₃)₃

Tert-butyl radical

tbutyl

691

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

692

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

693

CH₃CH(CH₃)CH₃

Isobutane

isobutane

694

SiH(CH₃)₃

trimethylsilane

trimsi

695

C₂N₂⁺

Cyanogen cation

c2n2+

696

P₄

Phosphorus tetramer

697

HCCCN

Cyanoacetylene

hcccn

698

C₃H₃N

acrylonitrile

ch2chcn

699

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

700

C₂H₅CN

ethyl cyanide

c2h5cn

701

CH₅N₃

Guanidine

guanidine

702

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

703

CH₆N₃⁺

guanidinium

ch6n3+

704

C₃H₇N

Cyclopropylamine

cpram

705

C₃H₇N

Azetidine

azet

706

C₂H₈N₂

Ethylenediamine

ethdiam

707

CH₃NHNHCH₃

dimethyl hydrazine

dmh

708

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

709

N(CH₃)₃

Trimethylamine

trimeam

710

As(CH₃)₃

trimethyl arsine

tmas

711

Li₂O₂

dilithium dioxide

li2o2

712

Na₂O₂

disodium dioxide

na2o2

713

K₂O₂

dipotassium dioxide

k2o2

714

B₂O₂

Diboron dioxide

b2o2

715

CO₃^--

carbonate

co3--

716

NO₃

Nitrogen trioxide

no3

717

NO₃⁺

nitrogen trioxide cation

no3+

718

SO₃^-

Sulfur trioxide anion

so3-

719

SO₃^--

Sulfate dianion

so3--

720

SO₃⁺

Sulfur trioxide cation

so3+

721

SeO₃

selenium trioxide

seo3

722

TeO₃

Tellurium trioxide

teo3

723

HCO₃^-

bicarbonate anion

hco3-

724

HNO₃

Nitric acid

hno3

725

HSO₃

Hydroxysulfonyl radical

hso3

726

C₂H₂CO

cyclopropenone

c2h2co

727

HCCCHO

2-propynal

hcccho

728

C₂H₂O₂

Ethanedial

c2h2o2

729

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

730

H₂CO₃

Carbonic acid

h2co3

731

H₂CS₃

thiocarbonic acid

h2cs3

732

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

733

C₂H₃NO

Nitrosoethylene

c2h3no

734

CH₃COO^-

acetate anion

ch3coo-

735

CH₃ONO

Methyl nitrite

ch3ono

736

H₃BO₃

Boric acid

h3bo3

737

H₃CO₃⁺

carbonic acid, protonated

h3co3+

738

C₃H₄O

2-Propyn-1-ol

c107197

739

C₃H₄O

allenol

c9000071

740

C₃H₄O

Cyclopropanone

cpone

741

C₃H₄O

Methylketene

c6004440

742

CH₂CHCHO

Acrolein

c3h4o

743

NH₂CONH₂⁺

Urea cation

urea+

744

NH₂CSNH₂

Thiourea

thiourea

745

C₂H₄O₂

1,3-dioxetane

c2h4o2

746

CH₃COOH

Acetic acid

ch3cooh

747

CH₃OCHO

methyl formate

ch3ocho

748

CHOCH₂OH

hydroxy acetaldehyde

haa

749

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

750

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

751

HCOOHH₂O

Formic acid water dimer

hcoohh2o

752

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

753

CH₃CONH₂

Acetamide

acetamide

754

C₂H₅OO

ethylperoxy radical

c2h5oo

755

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

756

C₃H₆O

Propylene oxide

prox

757

CH₃COCH₃

Acetone

acetone

758

CH₃COCH₃^-

acetone anion

ch3coch3-

759

C₃H₆S

Thietane

thietane

760

C₃H₆S

Thiirane, methyl-

methiirane

761

CH₃CSCH₃

Thioacetone

ch3csch3

762

C₂H₆O₂

1,2-Ethanediol

ethdiol

763

CH₃OOCH₃

dimethylperoxide

dmp

764

CH₃SOCH₃

Dimethyl sulfoxide

dmso

765

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

766

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

767

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

768

C₃H₇OH

1-Propanol

proh

769

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

770

C₃H₇SH

1-Propanethiol

prsh

771

CH₃CHSHCH₃

2-Propanethiol

isoprsh

772

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

773

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

774

Na₂F₂

Sodium Fluoride Dimer

na2f2

775

Na₂Cl₂

Disodium dichloride

na2cl2

776

C₂F₂

difluoroacetylene

c2f2

777

C₂Cl₂

dichloroacetylene

c2cl2

778

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

779

ClNO₂

Nitryl chloride

clno2

780

BrONO

Bromine nitrite

brono

781

N₂F₂

(Z)-Difluorodiazene

n2f2_z

782

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

783

CF₂O

Carbonic difluoride

f2co

784

COFCl

Carbonic chloride fluoride

cofcl

785

CCl₂O

Phosgene

cl2co

786

Cl₂CS

Thiophosgene

cl2cs

787

COBr₂

Carbonic dibromide

cobr2

788

BF₃

Borane, trifluoro-

bf3

789

BF₃^-

Borane, trifluoro- anion

bf3-

790

AlF₃

Aluminum trifluoride

alf3

791

BClF₂

Chlorodifluoroborane

bclf2

792

AlF₂Cl

Aluminum chloride difluoride

alclf2

793

AlFCl₂

Aluminum dichloride fluoride

alcl2f

794

BCl₃⁺

Boron Trichloride cation

bcl3+

795

GaF₃

Gallium trifluoride

gaf3

796

AlCl₃

Aluminum trichloride

alcl3

797

GaCl₃

Gallium trichloride

gacl3

798

BBr₃

Boron tribromide

bbr3

799

AlBr₃

Aluminum Bromide

albr3

800

ClO₃

Chlorine trioxide

clo3

801

ClO₃^-

chlorate anion

clo3-

802

BrO₃^-

Bromate anion

bro3-

803

CF₃

Trifluoromethyl radical

cf3

804

CCl₃

Trichloromethyl radical

ccl3

805

CCl₃^-

Trichloromethyl anion

ccl3-

806

CCl₃⁺

Trichloromethyl cation

ccl3+

807

SiCl₃

trichlorosilyl radical

sicl3

808

SiCl₃⁺

trichlorosilyl cation

sicl3+

809

FOOF

Perfluoroperoxide

foof

810

F₂SO

Thionyl Fluoride

f2so

811

FSSF

Difluorodisulfane

fssf

812

S₂F₂

Thio-thionyl fluoride

s2f2

813

SOCl₂

thionyl chloride

socl2

814

SeOCl₂

selenium oxychloride

seocl2

815

NF₃

Nitrogen trifluoride

nf3

816

NF₃^-

Nitrogen trifluoride anion

nf3-

817

NF₃⁺

Nitrogen trifluoride cation

nf3+

818

PF₃

Phosphorus trifluoride

pf3

819

AsF₃

Arsenic trifluoride

asf3

820

PCl₃

Phosphorus trichloride

pcl3

821

SbF₃

Antimony Trifluoride

sbf3

822

SbCl₃

Antimony Trichloride

sbcl3

823

PBr₃

Phosphorus tribromide

pbr3

824

AsBr₃

Arsenic tribromide

asbr3

825

NI₃

Nitrogen triiodide

ni3

826

PI₃

Phosphorus triiodide

pi3

827

ClSSCl

Disulfur dichloride

s2cl2

828

SF₃

Sulfur trifluoride

sf3

829

BrF₃

Bromine trifluoride

brf3

830

IF₃

iodone trifluoride

if3

831

CHF₃

Methane, trifluoro-

chf3

832

CHF₂Cl

difluorochloromethane

chf2cl

833

CHFCl₂

fluorodichloromethane

chfcl2

834

CDCl₃

trichloromethane-d

cdcl3

835

CHCl₃

Chloroform

chcl3

836

CHBrF₂

Methane, bromodifluoro-

chbrf2

837

SiHCl₃

Trichlorosilane

sihcl3

838

CHF₂I

difluoroiodomethane

chf2i

839

CHFClI

fluorochloroiodomethane

chfcli

840

CHCl₂I

dichloroiodomethane

chcl2i

841

CHClBr₂

Methane, dibromochloro-

chclbr2

842

CHBr₃

bromoform

chbr3

843

CHI₃

Iodoform

chi3

844

C₂H₂F₂

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

c2h2f2e

845

C₂H₂F₂

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

c2h2f2z

846

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

847

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

848

CHClCHCl

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

chclchcle

849

CHClCHCl

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

chclchclz

850

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

851

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

852

CH₃COF

Acetyl fluoride

ch3cof

853

CH₂ClCHO

chloroacetaldehyde

ch2clcho

854

CH₃COCl

Acetyl Chloride

ch3cocl

855

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

856

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

857

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

858

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

859

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

860

CH₂CFCH₃

2-fluoropropene

2fpro

861

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

862

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

863

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

864

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

865

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

866

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

867

CH₃CH₂CH₂Br

n-propyl bromide

prbr

868

CH₃CHBrCH₃

i-propyl bromide

iprbr

869

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

870

C₅H₅

cyclopentadienyl radical

c5h5

871

C₅H₅^-

cylopentadienyl anion

c5h5-

872

C₅H₆

1,3-Cyclopentadiene

c542927

873

C₅H₆

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

c78808

874

C₅H₆

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

c2004695

875

C₅H₆

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

c1574409

876

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

877

C₅H₆

Cyclopropylacetylene

c6746947

878

C₅H₇

1,3-pentadienyl radical

pdyl

879

C₅H₇

cyclopentenyl radical

cpyl

880

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

881

C₅H₈

1,2-Pentadiene

c591957

882

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

883

C₅H₈

1,3-Pentadiene, (E)-

c2004708

884

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

885

C₅H₈

1,4-Pentadiene

c591935

886

C₅H₈

1-pentyne

a1pentyne

887

C₅H₈

2,3-Pentadiene

c591968

888

C₅H₈

Cyclobutane, methylene-

c1120565

889

C₅H₈

Cyclopentene

c142290

890

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

891

C₅H₁₀

1-Butene, 2-methyl-

c563462

892

C₅H₁₀

2-Butene, 2-methyl-

c513359

893

C₅H₁₀

2-Pentene, (E)-

c646048

894

C₅H₁₀

2-Pentene, (Z)-

c627203

895

C₅H₁₀

Cyclopentane

c287923

896

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

897

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

898

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

899

C₅H₁₂

Butane, 2-methyl-

buta2

900

C₅H₁₂

Pentane

pentane

901

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

902

Si(CH₃)₄

tetramethylsilane

tms

903

N₂O₃

Dinitrogen trioxide

n2o3

904

C₃H₂N₂

Malononitrile

c3h2n2

905

C₂H₃N₃

1H-1,2,4-Triazole

c288880

906

C₃H₄N₂

1H-Pyrazole

1hpyraz

907

C₄H₅N

(E)-2-Butenenitrile

c627269

908

C₄H₅N

(Z)-2-Butenenitrile

c1190767

909

C₄H₅N

2H-pyrrole

pyrrole2

910

C₄H₅N

3H-pyrrole

pyrrole3

911

C₄H₅N

Cyclopropanecarbonitrile

c5500210

912

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

913

C₃H₆N₂

3-Aminopropionitrile

c151188

914

C₅H₈

Bicyclo[2.1.0]pentane

c185944

915

C₅H₈

Spiropentane

c157404

916

C₄H₉N

Cyclobutylamine

cbam

917

C₄H₉N

Pyrrolidine

pyrrolidine

918

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

919

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

920

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

921

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

922

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

923

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

924

C₃O₂⁺

Carbon suboxide cation

c3o2+

925

B₂O₃

diboron trioxide

b2o3

926

CaCO₃

Calcium Carbonate

caco3

927

PO₄^---

phosphate

po4---

928

SO₄^--

sulfate

so4--

929

HOONO₂

peroxy nitric acid

hoono2

930

HSO₄^-

bisulfate anion

hso4-

931

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

932

C₃H₂O₂

Propiolic acid

c3h2o2

933

CHOCOOH

oxo acetic acid

oaa

934

H₂SO₄

Sulfuric acid

h2so4

935

H₂SeO₄

Selenic acid

h2seo4

936

C₃H₃NO

Isoxazole

isox

937

C₃H₃NS

Thiazole

thiazole

938

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

939

CH₃NO₃

Methyl nitrate

ch3no3

940

H₃PO₄

Phosphoric Acid

h3po4

941

C₄H₄O

Furan

furan

942

C₄H₄O⁺

Furan cation

furan+

943

C₄H₄S

Thiophene

furans

944

C₃H₄O₂

β–Propiolactone

beta

945

C₃H₄O₂

2-Propenoic acid

propenoic2

946

C₃H₄O₂

Methyl glyoxal

megly

947

C₃H₄O₂

propanedial

948

C₃H₄O₂

propenalol

949

HOCHCCHOH

allenediol

aldiol

950

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

951

C₂H₄O₃

trioxolane124

triox

952

HOCH₂COOH

Hydroxyacetic acid

hac

953

CH₂CHCONH₂

Acrylamide

c79061

954

CH₅N₃S

Hydrazinecarbothioamide

c79196

955

H₂NCH₂COOH

Glycine

glycine

956

C₄H₆O

cis-2-butenal

butenal2c

957

C₄H₆O

Cyclobutanone

cbutone

958

C₄H₆O

Furan, 2,3-dihydro-

furan23h

959

C₄H₆O

Furan, 2,5-dihydro-

furan25h

960

CH₂CHOCHCH₂

Vinyl ether

vinylether

961

CHOCHCHCH₃

2-Butenal

butenal2

962

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

963

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

964

C₂H₆N₂O

Urea, methyl-

c598505

965

C₃H₆O₂

1,3-Dioxolane

dioxolane

966

CH₃CH₂COOH

Propanoic Acid

propanoic

967

CH₃COOCH₃

methyl acetate

aame

968

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

969

C₃H₇NO

dimethylformamide

dmf

970

C₃H₇NO

Propanamide

propanam

971

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

972

C₄H₈O

Cyclobutanol

c2919235

973

C₄H₈O

Furan, tetrahydro-

thf

974

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

975

CH₃COCH₂CH₃

2-Butanone

buta2one

976

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

977

CHOCH₂CH₂CH₃

Butanal

butanal

978

C₃H₈O₂

1,3-Propanediol

c504632

979

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

980

C₃H₈O₂

Methane, dimethoxy-

c109875

981

C₃H₈O₂

Propylene glycol

c57556

982

C₃H₈S₂

1,3-Propanedithiol

c109808

983

C₄H₁₀O

1-Butanol

butanol1

984

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

985

C₄H₁₀O

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

butanol2

986

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

987

C₄H₁₀O

Ethoxy ethane

etoet

988

C₄H₁₀O

Propane, 2-methoxy-

c598538

989

C₄H₁₀O⁺

1-Butanol cation

butanol1+

990

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

991

C₂H₅SC₂H₅

Diethyl sulfide

etset

992

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

993

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

994

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

995

FNO₃

Fluorine nitrate

fno3

996

ClONO₂

Chlorine nitrate

clono2

997

TiCl₄

Titanium tetrachloride

ticl4

998

ClO₄^-

perchlorate anion

clo4-

999

BF₄^-

tetrafluoroboron anion

bf4-

1000

ClFO₃

Perchloryl fluoride

clfo3

1001

SO₂F₂

Sulfuryl fluoride

so2f2

1002

SO₂Cl₂

Sulfuryl chloride

so2cl2

1003

F₃NO

Nitrogen trifluoride oxide

f3no

1004

F₃PO

Phosphoryl fluoride

pf3o

1005

Cl₃PO

Phosphoryl chloride

pcl3o

1006

CF₄

Carbon tetrafluoride

cf4

1007

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

1008

SiF₄

Silicon tetrafluoride

sif4

1009

CF₂Cl₂

difluorodichloromethane

cf2cl2

1010

CFCl₃

Trichloromonofluoromethane

cfcl3

1011

GeF₄

Germanium tetrafluoride

gef4

1012

CCl₄

Carbon tetrachloride

ccl4

1013

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1014

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1015

SiCl₄

Silane, tetrachloro-

sicl4

1016

CF₃I

trifluoroiodomethane

cf3i

1017

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1018

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1019

GeCl₄

Germanium Tetrachloride

gecl4

1020

CCl₃I

trichloroiodomethane

ccl3i

1021

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1022

CF₂I₂

difluorodiiodomethane

cf2i2

1023

CBr₄

Carbon tetrabromide

cbr4

1024

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1025

CBr₃I

tribromoiododmethane

cbr3i

1026

GeBr₄

Germanium tetrabromide

gebr4

1027

CI₄

tetraiodomethane

ci4

1028

SiI₄

silicon tetraiodide

sii4

1029

SCl₄

Sulfur tetrachloride

scl4

1030

C₂HF₃

Trifluoroethylene

c2hf3

1031

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1032

CHClCCl₂

Trichloroethylene

chclccl2

1033

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1034

HClO₄

perchloric acid

hclo4

1035

HSO₃F

Fluorosulfonic acid

hso3f

1036

CF₃OH

trifluoromethanol

cf3oh

1037

CHClCCHCl

1,3-dichloroallene

chclcchcl

1038

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

1039

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1040

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1041

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1042

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1043

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1044

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1045

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1046

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1047

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

1048

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1049

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

1050

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1051

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1052

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1053

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1054

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1055

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1056

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1057

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1058

CH₃CClCHCH₃

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

bute2cl2e

1059

CH₃CClCHCH₃

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

bute2cl2z

1060

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1061

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1062

C₄H₉F

1-fluorobutane

butaf1

1063

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1064

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1065

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1066

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1067

XeF₄

Xenon tetrafluoride

xef4

1068

C₆H₄

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

c6h4e

1069

C₆H₄

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

c6h4z

1070

C₆H₄

Benzyne

benzyne

1071

C₆H₅

phenyl

1072

C₆H₅^-

phenyl anion

phenyl-

1073

C₆H₆

2,4-Hexadiyne

hexadiyne

1074

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1075

C₆H₆

Benzene

benzene

1076

C₆H₆

Trimethylenecycopropane

tmcp

1077

C₆H₆⁺

Benzene cation

c6h6+

1078

C₆H₈

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

c821078

1079

C₆H₈

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

hexatri135

1080

C₆H₈

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

hetr234c

1081

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1082

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1083

C₆H₈

3-Methylenecyclopentene

c930267

1084

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1085

C₆H₈

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

c30830207

1086

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1087

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1088

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1089

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1090

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1091

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1092

C₆H₁₀

1-Hexyne

hexyne1

1093

C₆H₁₀

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

hexdi24ee

1094

C₆H₁₀

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

hexdi24ez

1095

C₆H₁₀

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

hexdi24zz

1096

C₆H₁₀

2-Hexyne

c764352

1097

C₆H₁₀

cyclohexene

1098

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1099

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1100

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1101

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1102

C₆H₁₂

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

dmcb12t

1103

C₆H₁₂

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

dmcb13t

1104

C₆H₁₂

(E)-2-Hexene

e2hexene

1105

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1106

C₆H₁₂

(E)-hex-3-ene

e3hexene

1107

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1108

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1109

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1110

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1111

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1112

C₆H₁₂

3-methylenepentane

c760214

1113

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1114

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1115

C₆H₁₂

Cyclohexane

cyclohexane

1116

C₆H₁₂

Cyclopentane, methyl-

c96377

1117

C₆H₁₂

Ethylcyclobutane

c4806615

1118

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1119

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1120

C₆H₁₄

Hexane

hexane

1121

C₆H₁₄

Pentane, 2-methyl-

penta2

1122

C₆H₁₄

Pentane, 3-methyl-

penta3

1123

C₄N₂

2-Butynedinitrile

c4n2

1124

C₂H₂N₄

sym-tetrazine

ttz

1125

C₃H₃N₃

1,3,5-Triazine

triazine135

1126

CH₃N₅

5-Aminotetrazole

c4418615

1127

C₄H₄N₂

1,3-Diazine

diazine13

1128

C₄H₄N₂

Pyrazine

pyrazine

1129

C₄H₄N₂

Pyridazine

pyridazine

1130

C₄H₄N₂

Succinonitrile

c110612

1131

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1132

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1133

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1134

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1135

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1136

C₅H₅N

Pyridine

pyridine

1137

B₃N₃H₆

borazine

1138

C₆H₆

Fulvene

fulvene

1139

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1140

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1141

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1142

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1143

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1144

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1145

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1146

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1147

C₅H₉N

Pentanenitrile

c110598

1148

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1149

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1150

C₅H₁₁N

Cyclopentanamine

cypentam

1151

C₅H₁₁N

Piperidine

piper

1152

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1153

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1154

Li₂CO₃

Lithium Carbonate

li2co3

1155

Na₂CO₃

Sodium Carbonate

na2co3

1156

C₂O₄^--

oxalate anion

c2o4

1157

N₂O₄

Dinitrogen tetroxide

n2o4

1158

C₂H₃NO₃

Oxamic acid

oxamic

1159

C₄H₄O₂

2(5H)-Furanone

furanone

1160

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1161

C₂H₄N₂O₂

Oxalamide

oxalamide

1162

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1163

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1164

C₂H₄O₄

Formic acid dimer

fadimer

1165

C₄H₅NO

3-Methylisoxazole

isox3m

1166

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1167

C₄H₅NS

4-Methylthiazole

c693958

1168

C₅H₆O

2-methylfuran

furan2m

1169

C₅H₆O

3-Methylfuran

furan3m

1170

C₅H₆S

Thiophene, 2-methyl-

c554143

1171

C₅H₆S

Thiophene, 3-methyl-

c616444

1172

C₄H₆O₂

2,3-Butanedione

c431038

1173

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1174

C₄H₆O₂

Crotonic Acid

crot

1175

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1176

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1177

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1178

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1179

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1180

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1181

C₄H₆OS

Vinyl sulfoxide

c1115157

1182

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1183

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1184

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1185

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1186

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1187

C₄H₇NO

2-Pyrrolidinone

c616455

1188

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1189

C₄H₇NO

Methacrylamide

c79390

1190

C₄H₇NO

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

c1120645

1191

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1192

C₃H₇ONO

Propyl nitrite

prono

1193

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1194

CH₃CH(NH₂)COOH

Alanine

alanine

1195

CH₃NHCH₂COOH

Sarcosine

sarcosine

1196

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1197

NH₂COOC₂H₅

Urethane

urethane

1198

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1199

C₅H₈O

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

c1487156

1200

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1201

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1202

C₄H₈O₂

1,3-Dioxane

dioxan13

1203

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1204

C₄H₈O₂

1,4-Dioxane

dioxan14

1205

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1206

C₄H₈OS

s-Ethyl thioacetate

c625605

1207

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1208

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1209

C₄H₉NO

Butanamide

c541355

1210

C₄H₉NO

Propanamide, 2-methyl-

c563837

1211

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1212

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1213

C₅H₁₀O

2-Pentanone

mpk

1214

C₅H₁₀O

Cyclopentanol

c96413

1215

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1216

C₅H₁₀O

Pentanal

pal

1217

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1218

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1219

C₅H₁₀S

Cyclopentanethiol

c1679078

1220

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1221

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1222

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1223

C₄H₁₀O₂

1,3-Butanediol

budiol13

1224

C₄H₁₀O₂

1,4-Butanediol

budiol14

1225

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1226

C₄H₁₀OS

Diethyl sulfoxide

c70291

1227

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1228

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1229

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1230

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1231

C₅H₁₂O

1-Pentanol

pentanol1

1232

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1233

C₅H₁₂O

2-Pentanol

peol2

1234

C₅H₁₂O

3-Pentanol

pentan3ol

1235

C₅H₁₂O

Butane, 1-methoxy-

meobu

1236

C₅H₁₂O

Propane, 1-ethoxy-

proet

1237

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1238

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1239

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1240

C₅H₁₂S

1-Pentanethiol

c110667

1241

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1242

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1243

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1244

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1245

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1246

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1247

C₅H₁₂S

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

c6163640

1248

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1249

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1250

B₂F₄

Diboron tetrafluoride

b2f4

1251

C₂F₄

Tetrafluoroethylene

c2f4

1252

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1253

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1254

C₂FCl₃

fluorotrichloroethene

c2fcl3

1255

C₂Cl₄

Tetrachloroethylene

c2cl4

1256

C₂Br₄

tetrabromoethene

c2br4

1257

PF₅

Phosphorus pentafluoride

pf5

1258

AsF₅

Arsenic pentafluoride

asf5

1259

PCl₅

Phosphorus pentachloride

pcl5

1260

SF₅

Sulfur pentafluoride

sf5

1261

SbCl₅

Antimony pentachloride

sbcl5

1262

BrF₅

bromine pentafluoride

brf5

1263

ClF₅

chlorinepentafluoride

clf5

1264

IF₅

pentafluoroiodine

if5

1265

CF₃CHO

trifluoroacetaldehyde

cf3cho

1266

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1267

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1268

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1269

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1270

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1271

CHCl₂CHCl₂

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

chcl2chcl2

1272

CF₃COOH

trifluoroacetic acid

cf3cooh

1273

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1274

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1275

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1276

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1277

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1278

C₄H₈Cl₂

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

c2211678

1279

C₄H₈Cl₂

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

c4028562

1280

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1281

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1282

C₆H₅CH₂

benzyl radical

benzyl

1283

C₆H₅CH₃

toluene

1284

C₇H₈

cycloheptatriene

cht

1285

C₇H₈

Norbornadiene

norbor

1286

C₇H₈

Quadricyclane

qucy

1287

C₇H₁₂

Norbornane

nor

1288

C₇H₁₄

cycloheptane

c7h14

1289

C₇H₁₆

2-methylhexane

2mhex

1290

C₇H₁₆

3-methylhexane

hex3m

1291

C₇H₁₆

heptane

1292

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1293

C₆H₇N

2-Methylpyridine

1294

C₆H₅NH₂

aniline

1295

C₆H₁₃N

2-Methylpiperidine

pip2m

1296

C₆H₁₃N

cyclohexanamine

cham

1297

C₆H₁₅N

triethylamine

tea

1298

N₂O₅

Dinitrogen pentoxide

n2o5

1299

C₄H₂O₃

Maleic Anhydride

malan

1300

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1301

C₅H₄O₂

furfural

1302

C₆H₅O

phenoxy radical

phenoxy

1303

C₅H₅NO

2(1H)-Pyridinone

c72762006

1304

C₅H₅NO

2(3H)-Pyridinone

c9000048

1305

C₅H₅NO

2(5H)-Pyridinone

c9000037

1306

C₅H₅NO

2-Pyridinol

c109104

1307

C₅H₅NO

3(2H)-Pyridinone

c9000004

1308

C₅H₅NO

3(4H)-Pyridinone

c9000026

1309

C₅H₅NO

3(6H)-Pyridinone

c9000015

1310

C₅H₅NO

3-Pyridinol

c109002

1311

C₅H₅NO

4(1H)-Pryidinone

c9000060

1312

C₅H₅NO

4(3H)-Pryidinone

c9000059

1313

C₅H₅NO

4-Pyridinol

c626642

1314

C₆H₅OH

phenol

1315

C₆H₆O

2,4-Cyclohexadienone

c24599573

1316

C₆H₅SH

Benzenethiol

phsh

1317

HO₂CCHNH₂CH₂OH

Serine

serine

1318

C₄H₈O₂S

Sulfolane

sulfolane

1319

C₇H₁₀

Norbornene

norbornene

1320

CH(C₂H₃)₃

trivinyl methane

tvm

1321

C₆H₁₀O

cyclohexanone

chexo

1322

C₆H₁₂O

hexanal

c6h12o

1323

C₃H₇OC₃H₇

di-n-propyl ether

propr

1324

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1325

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1326

CF₃CHCl₂

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

cf3chcl2

1327

CHCl₂CClF₂

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

chcl2cclf2

1328

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1329

C₆H₅F

Fluorobenzene

bzf

1330

C₆H₅Cl

chlorobenzene

bzcl

1331

C₆H₅Br

bromobenzene

bzbr

1332

C₈H₆

Calicene

calicene

1333

C₆H₅CCH

phenylacetylene

phac

1334

C₈H₆

benzocyclobutadiene

bcbd

1335

C₈H₆

Pentalene

pentalene

1336

C₆H₅CHCH₂

Styrene

styrene

1337

C₈H₈

cubane

1338

C₈H₈

cyclooctatetraene

cot

1339

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1340

CH₃C₆H₄CH₃

meta-xylene

mxylene

1341

CH₃C₆H₄CH₃

paraxylene

pxylene

1342

C₈H₁₆

cyclooctane

cyclooct

1343

C₈H₁₈

Octane

c8h18

1344

C₆H₅CN

phenyl cyanide

phcn

1345

C₄O₄^--

squarate dianion

c4o4--

1346

S₈

Octasulfur

1347

C₆H₄O₂

parabenzoquinone

pbq

1348

C₄H₄N₂O₂

Uracil

uracil

1349

C₆H₅CHO

benzaldehyde

benzal

1350

C₆H₅OCH₃

Anisole

anisole

1351

C₆H₁₂O₂

Methyl pivalate

c598981

1352

C₆H₁₂O₂

Hexanoic acid

hexa

1353

C₄F₄

tetrafluorcyclobutadiene

c4f4

1354

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1355

CF₂ClCF₂Cl

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

cf2clcf2cl

1356

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1357

CF₂ClCFCl₂

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

cf2clcfcl2

1358

CF₃CCl₃

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

cf3ccl3

1359

C₂F₆

hexafluoroethane

c2f6

1360

IF₇

Iodine heptafluoride

if7

1361

C₆H₄F₂

metadifluorobenzene

mdfb

1362

C₆H₄F₂

orthodifluorobenzene

odfb

1363

C₆H₄F₂

1,4-difluorobenzene

pdfb

1364

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1365

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1366

C₉H₈

Indene

indene

1367

C₉H₈

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

snt

1368

C₉H₁₂

n-propyl benzene

prbz

1369

C₉H₂₀

Nonane

nonane

1370

C₅H₄N₄

purine

1371

C₈H₇N

Indole

indole

1372

C₃H₃N₃O₃

cyanuric acid

cyanuric

1373

C₆H₅NO₂

Nitrobenzene

c6h5no2

1374

C₆H₅COOH

benzoic acid

benzo

1375

CH₃COC₆H₅

acetophenone

acph

1376

C₃Cl₃N₃

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

c3cl3n3

1377

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1378

C₁₀H₁₀

bullvalene

bullv

1379

C₁₀H₁₆

adamantane

1380

C₆N₄

Tetracyanoethylene

tcne

1381

C₆N₄^-

tetracyanoethylene anion

tcne-

1382

C₁₀H₂₂

Decane

decane

1383

C₄F₆

perfluorobutadiene

c4f6

1384

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1385

C₃F₈

perfluoropropane

c3f8

1386

Fe(CO)₅

Iron pentacarbonyl

ipc

1387

Fe(C₅H₅)₂

ferrocene

fecp2

1388

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1389

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1390

C₁₂H₈

Acenaphthylene

acenaph

1391

C₁₂H₁₀

biphenyl

1392

C₁₂H₁₀

Heptalene

heptalene

1393

C₆H₁₂O₆

Inositol

inositol

1394

C₆F₆

hexafluorobenzene

c6f6

1395

C₁₃H₁₀

Fluorene

fluorene

1396

C₁₄H₁₀

Anthracene

anth

1397

C₁₄H₁₀

Phenanthrene

phenanthrene

1398

C₁₄H₁₄

Bibenzyl

bibenzyl

1399

C₁₂H₁₀N₂

azobenzene

1400

C₆H₅COC₆H₅

benzophenone

1401

C₁₆H₁₀

Pyrene

pyrene

1402

C₁₈H₁₂

Tetracene

tetracene

1403

C₁₉H₁₆

Triphenylmethane

tpm

1404

C₂₄H₁₂

Coronene

coronene

1405

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