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 PBEPBEultrafine /aug-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	H⁺	Hydrogen atom cation		K_h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He⁺	Helium atom cation	²S	K_h
10	HeH⁺	Helium hydride cation	¹Σ	C_∞v
11	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Li⁺	Lithium atom cation	¹S	K_h
15	Na	Sodium atom	²S	K_h
16	Na⁺	Sodium atom cation	¹S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	NaH	sodium hydride	¹Σ	C_∞v
20	NaH⁺	sodium hydride cation	²Σ	C_∞v
21	CuH	Copper monohydride	¹Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be⁺	Beryllium atom cation	²S	K_h
24	Mg	Magnesium atom	¹S	K_h
25	Mg⁺	Magnesium atom cation	²S	K_h
26	BeH	beryllium monohydride	²Σ	C_∞v
27	MgH	magnesium monohydride	²Σ	C_∞v
28	TiH	Titanium monohydride	⁴Φ	C_∞v
29	ZnH⁺	Zinc, protonated
30	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
31	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
32	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
33	BeH₂⁺	Beryllium dihydride cation
34	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
35	B	Boron atom	²P	K_h
36	B	Boron atom	⁴P	K_h
37	B⁺	Boron atom cation	¹S	K_h
38	Al	Aluminum atom	²P	K_h
39	Al^-	Aluminum atom anion	³P	K_h
40	Al⁺	Aluminum atom cation	¹S	K_h
41	Sc	Scandium atom	²D	K_h
42	Sc⁺	Scandium cation	³D	K_h
43	Ga	Gallium atom	²P
44	Ga^-	Gallium atom anion	³P	O_h
45	Ga⁺	Gallium atom cation	¹S
46	BH	Boron monohydride	¹Σ	C_∞v
47	BH	Boron monohydride	³Π	C_∞v
48	BH^-	boron monohydride anion	⁴Σ	C_∞v
49	ScH	Scandium monohydride	¹Σ	C_∞v
50	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
51	GaH	Gallium monohydride	¹Σ	C_∞v
52	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
53	BH₂^-	boron dihydride anion	³B₁	C_2v
54	BH₂^-	boron dihydride anion	¹A₁	C_2v
55	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
56	BH₃	boron trihydride	¹A₁^'	D_3h
57	BH₃⁺	boron trihydride cation	²B₂	C_2v
58	BH₃⁺	boron trihydride cation		C_2v
59	AlH₃	aluminum trihydride	¹A₁^'	D_3h
60	AlH₃^-	aluminum trihydride anion		C_3v
61	ScH₃	Scandium trihydride	¹A₁^'	D_3h
62	ScH₃	Scandium trihydride	¹A₁	C_3v
63	GaH₃	Gallium trihydride	¹A₁^'	D_3h
64	BH₄	borohydride	²B₂	C_2v
65	BH₄^-	borohydride anion	¹A₁	T_d
66	C	Carbon atom	³P₀	K_h
67	C	Carbon atom	³P₁	K_h
68	C^-	Carbon atom anion	²D	K_h
69	C⁺	Carbon atom cation	²P	K_h
70	Si	Silicon atom	³P	K_h
71	Si	Silicon atom	¹S	K_h
72	Si^-	Silicon atom anion	⁴S	K_h
73	Si⁺	Silicon atom cation	²P	K_h
74	Ge	Germanium atom	³P	K_h
75	Ge^-	Germanium anion	⁴S	K_h
76	Ge⁺	Germanium cation	²P	K_h
77	CH	Methylidyne	²Π_1/2	C_∞v
78	SiH	Silylidyne	²Π	C_∞v
79	SiH^-	silicon monohydride anion	³Σ	C_∞v
80	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
81	GeH	germylidene	²Π	C_∞v
82	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
83	CH₂	Methylene	³B₁	C_2v
84	CH₂	Methylene	³Σ_G	D_∞h
85	CH₂	Methylene	¹A₁	C_2v
86	CH₂^-	methylene anion	²B₁	C_2v
87	CH₂⁺	methylene cation	²A₁	C_2v
88	CH₂⁺	methylene cation	²Π	D_∞h
89	SiH₂	silicon dihydride	¹A₁	C_2v
90	SiH₂	silicon dihydride	³B₁	C_2v
91	GeH₂	germylene	¹A₁	C_2v
92	GeH₂^-	germylene anion	²B₁	C_2v
93	CH₃	Methyl radical	²A₁	D_3h
94	CH₃^-	methyl anion	¹A₁	C_3v
95	CH₃⁺	methyl cation	¹A₁^'	D_3h
96	SiH₃	Silyl radical	²A₁	C_3v
97	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
98	GeH₃	Germyl radical	²A₁	C_3v
99	GeH₃⁺	germyl cation	¹A₁^'	D_3h
100	CD₄	methane-d4	¹A₁	T_d
101	CH₂D₂	methane-d2	¹A₁	C_2v
102	CH₃D	methane-d	¹A₁	C_3v
103	CH₄	Methane	¹A₁	T_d
104	CH₄^-	Methane anion	²A₁	T_d
105	CHD₃	methane-d3	¹A₁	C_3v
106	SiH₂D₂	silane-d2
107	SiH₄	Silane	¹A₁	T_d
108	GeH₄	Germane	¹A₁	T_d
109	SiH₅⁺	Silane, protonated
110	N	Nitrogen atom	⁴S	K_h
111	N⁺	Nitrogen atom cation	³P	K_h
112	P	Phosphorus atom	⁴S	K_h
113	V	Vanadium atom	⁴F	K_h
114	V⁺	Vanadium atom cation	⁵D	K_h
115	As	Arsenic atomic	⁴S	K_h
116	As^-	Arsenic anion	³P	K_h
117	As⁺	Arsenic cation	³P	K_h
118	PH	phosphorus monohydride	³Σ^-	C_∞v
119	AsH	Arsenic monohydride	³Σ	C_∞v
120	AsH	Arsenic monohydride	¹Σ	C_∞v
121	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
122	NH₂	Amino radical	²B₁	C_2v
123	NH₂⁺	Amino cation	³B₁	C_2v
124	NH₂⁺	Amino cation	¹A₁	C_2v
125	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
126	NH₃	Ammonia	¹A₁	C_3v
127	NH₃^-	Ammonia anion	²A₁	C_3v
128	NH₃⁺	ammonia cation	²A₂^"	D_3h
129	PH₃	Phosphine	¹A₁	C_3v
130	PH₃⁺	Phosphine cation	²A₁	C_3v
131	AsH₃	Arsine	¹A₁	C_3v
132	AsH₃⁺	Arsine cation	²A₁	C_3v
133	AsH₄⁺	Arsonium
134	NH₄	Ammonium radical
135	NH₄⁺	ammonium cation	¹A₁	T_d
136	PH₄	Phosphoranyl radical
137	PH₄⁺	phosphonium cation
138	O	Oxygen atom	³S	K_h
139	O⁺	Oxygen atom cation	⁴S	K_h
140	S	Sulfur atom	³P	K_h
141	S	Sulfur atom
142	S^-	Sulfur atom anion	²P	K_h
143	S⁺	Sulfur atom cation	⁴S	K_h
144	Se	Selenium atom	³P	K_h
145	Se^-	Selenium atom anion	²P	K_h
146	Se⁺	Selenium atom cation	⁴S	K_h
147	OH	Hydroxyl radical	²Π	C_∞v
148	OH^-	hydroxide anion	¹Σ	C_∞v
149	OH⁺	hydoxyl cation	³Σ	C_∞v
150	HS	Mercapto radical	²Π	C_∞v
151	HS^-	mercapto anion	¹Σ	C_∞v
152	HS⁺	sulfur monohydride cation	³Σ	C_∞v
153	CrH	Chromium hydride	⁶Σ	C_∞v
154	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
155	HSe	Selenium monohydride	²Π	C_∞v
156	HSe^-	selenium monohydride anion	¹Σ	C_∞v
157	HSe⁺	selenium monohydride cation	³Σ	C_∞v
158	H₂O	Water	¹A₁	C_2v
159	H₂O^-	water anion	²A₁	C_2v
160	H₂O^-	water anion	²A^'	C_s
161	H₂O⁺	water cation	²B₁	C_2v
162	HDO	Water-d1	¹A₁	C_2v
163	H₂S	Hydrogen sulfide	¹A₁	C_2v
164	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
165	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
166	H₂Se	Hydrogen selenide	¹A₁	C_2v
167	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
168	H₃O⁺	hydronium cation	¹A₁	C_3v
169	H₃S⁺	Sulfonium cation	¹A₁	C_3v
170	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
171	F	Fluorine atom	²P	K_h
172	F^-	Fluorine atom anion	¹S	K_h
173	F⁺	Fluorine atom cation	³S	K_h
174	F⁺	Fluorine atom cation	¹D	K_h
175	Cl	Chlorine atom	²P	K_h
176	Cl^-	Chlorine atom anion	¹S	K_h
177	Cl⁺	Chlorine atom cation	³P	K_h
178	Cl⁺	Chlorine atom cation	¹D	K_h
179	Br	Bromine atom	²P	K_h
180	Br^-	Bromine atom anion	¹S	K_h
181	Br⁺	Bromine atom cation	³P	K_h
182	HF	Hydrogen fluoride	¹Σ	C_∞v
183	HF^-	hydrogen fluoride anion	²Σ	C_∞v
184	HF⁺	hydrogen fluoride cation	²Π	C_∞v
185	HCl	Hydrogen chloride	¹Σ	C_∞v
186	HCl^-	hydrogen chloride anion	²Σ	C_∞v
187	HCl⁺	hydrogen chloride cation	²Π	C_∞v
188	HBr	hydrogen bromide	¹Σ	C_∞v
189	HBr^-	hydrogen bromide anion	²Σ	C_∞v
190	HBr⁺	hydrogen bromide cation	²Π	C_∞v
191	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
192	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
193	Ne	Neon atom	¹S	K_h
194	Ne	Neon atom
195	Ne⁺	Neon atom cation	²P	K_h
196	Ar	Argon atom	¹S	K_h
197	Kr	Krypton atom	¹S	K_h
198	Kr⁺	Krypton cation	²P	K_h
199	HeLi⁺	Helium Lithium cation
200	NeH	neon hydrogen	²Σ	C_∞v
201	ArH⁺	Argon hydride cation	¹Σ	C_∞v
202	KrH⁺	Protonated Krypton	¹Σ	C_∞v
203	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
204	Li₂	Lithium diatomic	¹Σ_g	D_∞v
205	NaLi	lithium sodium	¹Σ	C_∞v
206	Na₂	Sodium diatomic	¹Σ_g	D_∞h
207	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
208	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
209	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
210	Be₂	Beryllium diatomic	³Π_g	D_∞h
211	BeMg	Beryllium Magnesium	¹Σ	C_∞v
212	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
213	LiB	Lithium boride	³Π	C_∞v
214	LiAl	Lithium Aluminum
215	NaAl	Sodium aluminum	¹Σ	C_∞v
216	BeB	Beryllium monoboride	²Π	C_∞v
217	B₂	Boron diatomic	³Σ_g	D_∞h
218	B₂	Boron diatomic	¹Σ_g	D_∞h
219	B₂	Boron diatomic	⁵Σ_u	D_∞h
220	B₂⁺	Boron diatomic cation	²Π	D_∞h
221	BAl	Boron Aluminum	³Σ	C_∞v
222	BGa	Boron Gallium	³Σ	C_∞v
223	AlGa	Aluminum Gallium	³Σ	C_∞v
224	AlGa	Aluminum Gallium	¹Σ	C_∞v
225	Ga₂	Gallium diatomic	³P_iu
226	HBBH	Diborane(2)	³Σ_G	D_∞h
227	LiBH₄	Lithium borohydride	¹A₁	C_3v
228	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
229	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
230	B₂H₆	Diborane	¹A_g	D_2h
231	B₂H₆⁺	Diborane cation
232	Al₂H₆	dialane	¹A_G	D_2h
233	Ga₂H₆	digallane	¹A_G	D_2h
234	LiC	Lithium Carbide	⁴Σ	C_∞v
235	BeC	Beryllium Carbide	³Σ^-	C_∞v
236	BeC	Beryllium Carbide
237	BC	boron monocarbide	⁴Σ^-	C_∞v
238	AlC	Aluminum carbide	⁴Σ	C_∞v
239	BSi	Boron silicide	⁴Σ	C_∞v
240	BSi	Boron silicide	²Σ	C_∞v
241	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
242	C₂	Carbon diatomic	³Σ_g^-
243	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
244	SiC	silicon monocarbide	³Σ	C_∞v
245	SiC	silicon monocarbide	¹Σ	C_∞v
246	GeC	Germanium monocarbide	¹Σ	C_∞v
247	SiGe	Silicon Germanium
248	C₂H	Ethynyl radical	²Σ	C_∞v
249	C₂H^-	Ethynyl anion	¹Σ	C_∞v
250	C₂H₂	Acetylene	¹Σ_g	D_∞h
251	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
252	C₂H₂⁺	acetylene cation
253	CCH₂	vinylidene	³B₂	C_2v
254	H₂CC^-	vinylidene anion
255	HCCH^-	acetylene anion
256	HCCH^-	acetylene anion
257	Si₂H₂	disilyne
258	Si₂H₂	disilyne
259	Si₂H₂	disilyne
260	Si₂H₂	disilyne
261	CH₃Li	methyl lithium	¹A₁	C_3v
262	CH₂BH	methyleneborane	¹A₁	C_2v
263	C₂H₃	vinyl	²A^'	C_s
264	C₂H₃^-	vinyl anion	¹A^'	C_s
265	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
266	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
267	C₂H₄	Ethylene	¹A_g	D_2h
268	C₂H₄^-	Ethylene anion	²A_g	C_2h
269	C₂H₄⁺	Ethylene cation	²B₃	D₂
270	Si₂H₄	Disilene
271	Si₂H₄	Disilene
272	Si₂H₄	Disilene
273	CH₃BH₂	methylborane	¹A^'	C_s
274	C₂H₅	Ethyl radical	²A^'	C_s
275	C₂H₅^-	Ethyl anion	¹A^'	C_s
276	C₂H₆	Ethane	¹A_1g	D_3d
277	C₂H₆	Ethane	¹A₁^'	D_3h
278	Si₂H₆	disilane	¹E_u	D_3d
279	LiN	Lithium Nitride	³Σ	C_∞v
280	LiP	Lithium monophosphide
281	LiP	Lithium monophosphide
282	BeN	Beryllium mononitride	⁴Σ	C_∞v
283	BeN	Beryllium mononitride	²Π	C_∞v
284	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
285	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
286	MgN	Magnesium Nitride
287	MgN	Magnesium Nitride
288	BP	Boron monophosphide	³Π	C_∞v
289	BP	Boron monophosphide	¹Σ	C_∞v
290	AlP	Aluminum monophosphide	³Σ	C_∞v
291	AlP	Aluminum monophosphide	³Π	C_∞v
292	AlP	Aluminum monophosphide	¹Σ	C_∞v
293	GaN	Gallium mononitride	³Π	C_∞v
294	GaN	Gallium mononitride	¹Σ	C_∞v
295	GaP	Gallium monophosphide	³Σ	C_∞v
296	GaP	Gallium monophosphide	¹Σ	C_∞v
297	GaAs	Gallium arsenide	³Π
298	GaAs	Gallium arsenide	¹Σ
299	BN	boron nitride	³Π	C_∞v
300	BN	boron nitride	¹Σ	C_∞v
301	CN	Cyano radical	²Σ	C_∞v
302	CN^-	cyanide anion	¹Σ	C_∞v
303	SiP	Silicon monophosphide	²Π	C_∞v
304	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
305	N₂	Nitrogen diatomic
306	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
307	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
308	PN	Phosphorus mononitride	¹Σ	C_∞v
309	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
310	AsN	Arsenic mononitride	¹Σ	C_∞v
311	AsP	Arsenic monophosphide	¹Σ	C_∞v
312	HCN	Hydrogen cyanide	¹Σ	C_∞v
313	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
314	HNC⁺	hydrogen isocyanide cation
315	HCP⁺	Phosphaethyne cation
316	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
317	LiNH₂	lithium amide
318	HBNH	Boranimine	¹Σ	C_∞v
319	CNH₂	Aminomethylidyne radical	²B₂	C_2v
320	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
321	HCNH	methyleneazane	²A^'	CS cis
322	HCNH	methyleneazane	²A^'	CS trans
323	H₂NN	Isodiazene
324	N₂H₂	(E)-diazene	¹A_g	C_2h
325	N₂H₂	(Z)-Diazene	¹A₁	C_2v
326	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
327	CH₂NH	Methanimine	¹A^'	C_s
328	CH₂NH⁺	Methanimine cation
329	CHNH₂	aminomethylene
330	CHNH₂⁺	Aminocarbene cation
331	CH₂PH	Phosphaethene	¹A^'	C_s
332	BH₂NH₂	Boranamine
333	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
334	N₂H₄	Hydrazine	¹A	C₂
335	N₂H₄⁺	hydrazine cation	²A_G	C_2h
336	CH₃NH₂	methyl amine	¹A^'	C_s
337	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
338	SiH₃NH₂	Silane, amino
339	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
340	BH₃PH₃	borane phosphine
341	BH₃NH₃	borane ammonia	¹A₁	C_3v
342	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
343	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
344	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
345	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
346	N₂H₇⁺	ammonia ammonium dimer
347	LiO	lithium oxide	²Σ	C_∞v
348	LiS	Lithium monosulfide	²Π	C_∞v
349	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
350	NaO	sodium monoxide	²Σ	C_∞v
351	NaS	Sodium sulfide	²Π	C_∞v
352	LiSe	Lithium monoselenide
353	BeO	beryllium oxide	¹Σ	C_∞v
354	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
355	BO	boron monoxide	²Σ	C_∞v
356	ScO	Scandium monoxide	²Σ	C_∞v
357	GaO	Gallium monoxide	²Σ	C_∞v
358	GaS	Gallium monosulfide
359	CO	Carbon monoxide	¹Σ	C_∞v
360	CO^-	carbon monoxide anion	²Π	C_∞v
361	CO⁺	carbon monoxide cation	²Σ	C_∞v
362	SiO	Silicon monoxide	¹Σ	C_∞v
363	SiS	silicon monosulfide	¹Σ	C_∞v
364	TiO	Titanium monoxide	³Δ	C_∞v
365	CSe	Carbon monoselenide	¹Σ	C_∞v
366	GeO	Germanium monoxide	¹Σ	C_∞v
367	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
368	GeS	Germanium monosulfide	¹Σ	C_∞v
369	SiSe	Silicon Monoselenide
370	SiSe⁺	Silicon Monoselenide cation
371	GeSe	Germanium monoselenide
372	NO	Nitric oxide	²Π	C_∞v
373	NO^-	nitric oxide anion	³Σ	C_∞v
374	NO⁺	nitric oxide cation	¹Σ	C_∞v
375	NS	Mononitrogen monosulfide	²Π	C_∞v
376	NS^-	nitrogen sulfide anion	³Σ	C_∞v
377	PO	Phosphorus monoxide	²Π	C_∞v
378	PS	phosphorus sulfide	²Σ	C_∞v
379	VO	Vanadium monoxide	⁴Σ^-
380	NSe	Nitrogen monoselenide	²Π	C_∞v
381	AsS	Arsenic monosulfide	²Π	C_∞v
382	PSe	Phosphorus monoselenide	²Π	C_∞v
383	AsSe	Arsenic monoselenide	²Π	C_∞v
384	O₂	Oxygen diatomic	³Σ_g	D_∞h
385	O₂	Oxygen diatomic	¹Δ_g	D_∞h
386	O₂^-	oxygen diatomic anion	²Π	D_∞h
387	O₂^--	dioxygen dianion
388	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
389	SO	Sulfur monoxide	³Σ	C_∞v
390	SO	Sulfur monoxide	¹Σ	C_∞v
391	SO⁺	sulfur monoxide cation	²Π	C_∞v
392	S₂	Sulfur diatomic	³Σ_g	D_∞h
393	SeO	Selenium monoxide	³Σ	C_∞v
394	Se₂	Selenium diatomic	³Σ_g	D_∞h
395	LiOH	lithium hydroxide	¹Σ	C_∞v
396	BeOH	beryllium monohydroxide	²A^'	C_s
397	BeOH	beryllium monohydroxide	²Σ	C_∞v
398	HBO	Boron hydride oxide	¹Σ	C_∞v
399	HBS	hydrogen boron sulfide	¹Σ	C_∞v
400	COH	Hydroxymethylidyne
401	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
402	HCO	Formyl radical	²A^'	C_s
403	HCO^-	formyl anion	¹A^'	C_s
404	HCO⁺	Formyl cation	¹Σ	C_∞v
405	HNO	Nitrosyl hydride	¹A^'	C_s
406	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
407	NOH	Hydroxyimidogen	³A^"	C_s
408	NOH⁺	O-protonated nitric oxide	²A^'	C_s
409	HO₂	Hydroperoxy radical	²A^"	C_s
410	HO₂⁺	Hydroperoxy cation	³A^"	C_s
411	HSO⁺	Sulfur Monoxide, S-protonated
412	SOH	Sulfur Hydroxide
413	SOH⁺	Sulfur Monoxide, protonated
414	HS₂	Thiosulfeno radical	²A^"	C_s
415	H₂CO	Formaldehyde	¹A₁	C_2v
416	H₂CO^-	formaldehyde anion	²A^'	C_s
417	H₂CO^-	formaldehyde anion
418	H₂CO⁺	formaldehyde cation	²B₂	C_2v
419	HOCH	hydroxycarbene	¹A^'	CS trans
420	HOCH	hydroxycarbene	¹A^'	CS cis
421	H₂CS	Thioformaldehyde	¹A₁	C_2v
422	H₂CS^-	thioformaldehyde anion
423	H₂CS^-	thioformaldehyde anion
424	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
425	H₂CSe	Selenoformaldehyde
426	H₂NO	nitroxide	²B₁	C_2v
427	H₂NO	nitroxide	²A^'	C_s
428	H₂O₂	Hydrogen peroxide	¹A	C₂
429	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
430	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
431	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
432	H₂OO	water oxide
433	HOSH	hydrogen thioperoxide
434	H₂S₂	Disulfane	¹A	C₂
435	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
436	H₂Se₂	hydrogen diselenide
437	CH₂OH	Hydroxymethyl radical	²A	C₁
438	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
439	CH₃O^-	methoxy anion	¹A₁	C_3v
440	CH₃O⁺	Methoxy cation	³A₁	C_3v
441	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
442	NH₂OH	hydroxylamine	¹A^'	C_s
443	NH₂OH⁺	Hydroxylamine cation
444	NH₃O	Ammonia Oxide	¹A₁	C_3v
445	H₂POH	Phosphinous acid	¹A₁^'	CS trans
446	H₂POH	Phosphinous acid	¹A₁^'	CS cis
447	H₃PO	Phosphine oxide	¹A₁	C_3v
448	NH₂SH	Thiohydroxylamine
449	NH₂SH	Thiohydroxylamine
450	NH₃S	sulfidoazane
451	CH₃OH	Methyl alcohol	¹A^'	C_s
452	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
453	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
454	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
455	CH₃OH⁺	Methyl alcohol cation	²A	C₁
456	CH₃SH	Methanethiol	¹A^'	C_s
457	CH₃SH⁺	Methanethiol cation	²A^"	C_s
458	SiH₃OH	silanol
459	NH₂OH₂⁺	protonated hydroxylamine
460	NH₃OH⁺	N-protonated hydroxylamine
461	H₂OH₂O	water dimer	¹A^'	C_s
462	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
463	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
464	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
465	LiF	lithium fluoride	¹Σ	C_∞v
466	LiCl	lithium chloride	¹Σ	C_∞v
467	NaF	sodium fluoride	¹Σ	C_∞v
468	NaF⁺	sodium fluoride cation	²Σ	C_∞v
469	NaCl	Sodium Chloride	¹Σ	C_∞v
470	LiBr	Lithium Bromide	¹Σ	C_∞v
471	LiF⁺	lithium fluoride cation	²Π	C_∞v
472	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
473	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
474	TiCl	Titanium Monochloride	⁴Σ	C_∞v
475	ZnF	Zinc monofluoride	²Σ	C_∞v
476	BF	Boron monofluoride	¹Σ	C_∞v
477	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
478	AlCl	Aluminum monochloride	¹Σ	C_∞v
479	ScF	Scandium monofluoride	¹Σ	C_∞v
480	BBr	Boron monobromide	¹Σ	C_∞v
481	GaF	Gallium monofluoride	¹Σ	C_∞v
482	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
483	AlBr	Aluminum monobromide
484	GaCl	Gallium monochloride	¹Σ_G	C_∞v
485	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
486	GaBr	Gallium monobromide
487	CF	Fluoromethylidyne	²Π	C_∞v
488	SiF	silicon monofluoride	²Π	C_∞v
489	SiF^-	silicon monofluoride anion	³Σ	C_∞v
490	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
491	SiCl	Clorosilylidyne	²Π	C_∞v
492	CBr	Carbon monobromide	²Π	C_∞v
493	GeF	Germanium monofluoride	²Π	C_∞v
494	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
495	GeCl	Germanium monochloride	²Π	C_∞v
496	GeCl⁺	Germanium monochloride cation
497	SiBr	Silicon monobromide	²Π	C_∞v
498	SiBr⁺	Silicon monobromide cation
499	NCl	nitrogen monochloride	³Σ	C_∞v
500	AsF	Arsenic monofluoride	³Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

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

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_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

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

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

GeH₂^-

germylene anion

²B₁

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

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

100

CD₄

methane-d4

¹A₁

T_d

101

CH₂D₂

methane-d2

¹A₁

C_2v

102

CH₃D

methane-d

¹A₁

C_3v

103

CH₄

Methane

¹A₁

T_d

104

CH₄^-

Methane anion

²A₁

T_d

105

CHD₃

methane-d3

¹A₁

C_3v

106

SiH₂D₂

silane-d2

107

SiH₄

Silane

¹A₁

T_d

108

GeH₄

Germane

¹A₁

T_d

109

SiH₅⁺

Silane, protonated

110

Nitrogen atom

⁴S

K_h

111

N⁺

Nitrogen atom cation

³P

K_h

112

Phosphorus atom

⁴S

K_h

113

Vanadium atom

⁴F

K_h

114

V⁺

Vanadium atom cation

⁵D

K_h

115

Arsenic atomic

⁴S

K_h

116

As^-

Arsenic anion

³P

K_h

117

As⁺

Arsenic cation

³P

K_h

118

phosphorus monohydride

³Σ^-

C_∞v

119

AsH

Arsenic monohydride

³Σ

C_∞v

120

AsH

Arsenic monohydride

¹Σ

C_∞v

121

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

122

NH₂

Amino radical

²B₁

C_2v

123

NH₂⁺

Amino cation

³B₁

C_2v

124

NH₂⁺

Amino cation

¹A₁

C_2v

125

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

126

NH₃

Ammonia

¹A₁

C_3v

127

NH₃^-

Ammonia anion

²A₁

C_3v

128

NH₃⁺

ammonia cation

²A₂^"

D_3h

129

PH₃

Phosphine

¹A₁

C_3v

130

PH₃⁺

Phosphine cation

²A₁

C_3v

131

AsH₃

Arsine

¹A₁

C_3v

132

AsH₃⁺

Arsine cation

²A₁

C_3v

133

AsH₄⁺

Arsonium

134

NH₄

Ammonium radical

135

NH₄⁺

ammonium cation

¹A₁

T_d

136

PH₄

Phosphoranyl radical

137

PH₄⁺

phosphonium cation

138

Oxygen atom

³S

K_h

139

O⁺

Oxygen atom cation

⁴S

K_h

140

Sulfur atom

³P

K_h

141

Sulfur atom

142

S^-

Sulfur atom anion

²P

K_h

143

S⁺

Sulfur atom cation

⁴S

K_h

144

Selenium atom

³P

K_h

145

Se^-

Selenium atom anion

²P

K_h

146

Se⁺

Selenium atom cation

⁴S

K_h

147

Hydroxyl radical

²Π

C_∞v

148

OH^-

hydroxide anion

¹Σ

C_∞v

149

OH⁺

hydoxyl cation

³Σ

C_∞v

150

Mercapto radical

²Π

C_∞v

151

HS^-

mercapto anion

¹Σ

C_∞v

152

HS⁺

sulfur monohydride cation

³Σ

C_∞v

153

CrH

Chromium hydride

⁶Σ

C_∞v

154

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

155

HSe

Selenium monohydride

²Π

C_∞v

156

HSe^-

selenium monohydride anion

¹Σ

C_∞v

157

HSe⁺

selenium monohydride cation

³Σ

C_∞v

158

H₂O

Water

¹A₁

C_2v

159

H₂O^-

water anion

²A₁

C_2v

160

H₂O^-

water anion

²A^'

C_s

161

H₂O⁺

water cation

²B₁

C_2v

162

HDO

Water-d1

¹A₁

C_2v

163

H₂S

Hydrogen sulfide

¹A₁

C_2v

164

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

165

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

166

H₂Se

Hydrogen selenide

¹A₁

C_2v

167

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

168

H₃O⁺

hydronium cation

¹A₁

C_3v

169

H₃S⁺

Sulfonium cation

¹A₁

C_3v

170

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

171

Fluorine atom

²P

K_h

172

F^-

Fluorine atom anion

¹S

K_h

173

F⁺

Fluorine atom cation

³S

K_h

174

F⁺

Fluorine atom cation

¹D

K_h

175

Chlorine atom

²P

K_h

176

Cl^-

Chlorine atom anion

¹S

K_h

177

Cl⁺

Chlorine atom cation

³P

K_h

178

Cl⁺

Chlorine atom cation

¹D

K_h

179

Bromine atom

²P

K_h

180

Br^-

Bromine atom anion

¹S

K_h

181

Br⁺

Bromine atom cation

³P

K_h

182

Hydrogen fluoride

¹Σ

C_∞v

183

HF^-

hydrogen fluoride anion

²Σ

C_∞v

184

HF⁺

hydrogen fluoride cation

²Π

C_∞v

185

HCl

Hydrogen chloride

¹Σ

C_∞v

186

HCl^-

hydrogen chloride anion

²Σ

C_∞v

187

HCl⁺

hydrogen chloride cation

²Π

C_∞v

188

HBr

hydrogen bromide

¹Σ

C_∞v

189

HBr^-

hydrogen bromide anion

²Σ

C_∞v

190

HBr⁺

hydrogen bromide cation

²Π

C_∞v

191

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

192

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

193

Neon atom

¹S

K_h

194

Neon atom

195

Ne⁺

Neon atom cation

²P

K_h

196

Argon atom

¹S

K_h

197

Krypton atom

¹S

K_h

198

Kr⁺

Krypton cation

²P

K_h

199

HeLi⁺

Helium Lithium cation

200

NeH

neon hydrogen

²Σ

C_∞v

201

ArH⁺

Argon hydride cation

¹Σ

C_∞v

202

KrH⁺

Protonated Krypton

¹Σ

C_∞v

203

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

204

Li₂

Lithium diatomic

¹Σ_g

D_∞v

205

NaLi

lithium sodium

¹Σ

C_∞v

206

Na₂

Sodium diatomic

¹Σ_g

D_∞h

207

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

208

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

209

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

210

Be₂

Beryllium diatomic

³Π_g

D_∞h

211

BeMg

Beryllium Magnesium

¹Σ

C_∞v

212

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

213

LiB

Lithium boride

³Π

C_∞v

214

LiAl

Lithium Aluminum

215

NaAl

Sodium aluminum

¹Σ

C_∞v

216

BeB

Beryllium monoboride

²Π

C_∞v

217

B₂

Boron diatomic

³Σ_g

D_∞h

218

B₂

Boron diatomic

¹Σ_g

D_∞h

219

B₂

Boron diatomic

⁵Σ_u

D_∞h

220

B₂⁺

Boron diatomic cation

²Π

D_∞h

221

BAl

Boron Aluminum

³Σ

C_∞v

222

BGa

Boron Gallium

³Σ

C_∞v

223

AlGa

Aluminum Gallium

³Σ

C_∞v

224

AlGa

Aluminum Gallium

¹Σ

C_∞v

225

Ga₂

Gallium diatomic

³P_iu

226

HBBH

Diborane(2)

³Σ_G

D_∞h

227

LiBH₄

Lithium borohydride

¹A₁

C_3v

228

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

229

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

230

B₂H₆

Diborane

¹A_g

D_2h

231

B₂H₆⁺

Diborane cation

232

Al₂H₆

dialane

¹A_G

D_2h

233

Ga₂H₆

digallane

¹A_G

D_2h

234

LiC

Lithium Carbide

⁴Σ

C_∞v

235

BeC

Beryllium Carbide

³Σ^-

C_∞v

236

BeC

Beryllium Carbide

237

boron monocarbide

⁴Σ^-

C_∞v

238

AlC

Aluminum carbide

⁴Σ

C_∞v

239

BSi

Boron silicide

⁴Σ

C_∞v

240

BSi

Boron silicide

²Σ

C_∞v

241

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

242

C₂

Carbon diatomic

³Σ_g^-

243

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

244

SiC

silicon monocarbide

³Σ

C_∞v

245

SiC

silicon monocarbide

¹Σ

C_∞v

246

GeC

Germanium monocarbide

¹Σ

C_∞v

247

SiGe

Silicon Germanium

248

C₂H

Ethynyl radical

²Σ

C_∞v

249

C₂H^-

Ethynyl anion

¹Σ

C_∞v

250

C₂H₂

Acetylene

¹Σ_g

D_∞h

251

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

252

C₂H₂⁺

acetylene cation

253

CCH₂

vinylidene

³B₂

C_2v

254

H₂CC^-

vinylidene anion

255

HCCH^-

acetylene anion

256

HCCH^-

acetylene anion

257

Si₂H₂

disilyne

258

Si₂H₂

disilyne

259

Si₂H₂

disilyne

260

Si₂H₂

disilyne

261

CH₃Li

methyl lithium

¹A₁

C_3v

262

CH₂BH

methyleneborane

¹A₁

C_2v

263

C₂H₃

vinyl

²A^'

C_s

264

C₂H₃^-

vinyl anion

¹A^'

C_s

265

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

266

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

267

C₂H₄

Ethylene

¹A_g

D_2h

268

C₂H₄^-

Ethylene anion

²A_g

C_2h

269

C₂H₄⁺

Ethylene cation

²B₃

D₂

270

Si₂H₄

Disilene

271

Si₂H₄

Disilene

272

Si₂H₄

Disilene

273

CH₃BH₂

methylborane

¹A^'

C_s

274

C₂H₅

Ethyl radical

²A^'

C_s

275

C₂H₅^-

Ethyl anion

¹A^'

C_s

276

C₂H₆

Ethane

¹A_1g

D_3d

277

C₂H₆

Ethane

¹A₁^'

D_3h

278

Si₂H₆

disilane

¹E_u

D_3d

279

LiN

Lithium Nitride

³Σ

C_∞v

280

LiP

Lithium monophosphide

281

LiP

Lithium monophosphide

282

BeN

Beryllium mononitride

⁴Σ

C_∞v

283

BeN

Beryllium mononitride

²Π

C_∞v

284

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

285

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

286

MgN

Magnesium Nitride

287

MgN

Magnesium Nitride

288

Boron monophosphide

³Π

C_∞v

289

Boron monophosphide

¹Σ

C_∞v

290

AlP

Aluminum monophosphide

³Σ

C_∞v

291

AlP

Aluminum monophosphide

³Π

C_∞v

292

AlP

Aluminum monophosphide

¹Σ

C_∞v

293

GaN

Gallium mononitride

³Π

C_∞v

294

GaN

Gallium mononitride

¹Σ

C_∞v

295

GaP

Gallium monophosphide

³Σ

C_∞v

296

GaP

Gallium monophosphide

¹Σ

C_∞v

297

GaAs

Gallium arsenide

³Π

298

GaAs

Gallium arsenide

¹Σ

299

boron nitride

³Π

C_∞v

300

boron nitride

¹Σ

C_∞v

301

Cyano radical

²Σ

C_∞v

302

CN^-

cyanide anion

¹Σ

C_∞v

303

SiP

Silicon monophosphide

²Π

C_∞v

304

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

305

N₂

Nitrogen diatomic

306

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

307

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

308

Phosphorus mononitride

¹Σ

C_∞v

309

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

310

AsN

Arsenic mononitride

¹Σ

C_∞v

311

AsP

Arsenic monophosphide

¹Σ

C_∞v

312

HCN

Hydrogen cyanide

¹Σ

C_∞v

313

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

314

HNC⁺

hydrogen isocyanide cation

315

HCP⁺

Phosphaethyne cation

316

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

317

LiNH₂

lithium amide

318

HBNH

Boranimine

¹Σ

C_∞v

319

CNH₂

Aminomethylidyne radical

²B₂

C_2v

320

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

321

HCNH

methyleneazane

²A^'

CS cis

322

HCNH

methyleneazane

²A^'

CS trans

323

H₂NN

Isodiazene

324

N₂H₂

(E)-diazene

¹A_g

C_2h

325

N₂H₂

(Z)-Diazene

¹A₁

C_2v

326

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

327

CH₂NH

Methanimine

¹A^'

C_s

328

CH₂NH⁺

Methanimine cation

329

CHNH₂

aminomethylene

330

CHNH₂⁺

Aminocarbene cation

331

CH₂PH

Phosphaethene

¹A^'

C_s

332

BH₂NH₂

Boranamine

333

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

334

N₂H₄

Hydrazine

¹A

C₂

335

N₂H₄⁺

hydrazine cation

²A_G

C_2h

336

CH₃NH₂

methyl amine

¹A^'

C_s

337

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

338

SiH₃NH₂

Silane, amino

339

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

340

BH₃PH₃

borane phosphine

341

BH₃NH₃

borane ammonia

¹A₁

C_3v

342

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

343

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

344

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

345

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

346

N₂H₇⁺

ammonia ammonium dimer

347

LiO

lithium oxide

²Σ

C_∞v

348

LiS

Lithium monosulfide

²Π

C_∞v

349

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

350

NaO

sodium monoxide

²Σ

C_∞v

351

NaS

Sodium sulfide

²Π

C_∞v

352

LiSe

Lithium monoselenide

353

BeO

beryllium oxide

¹Σ

C_∞v

354

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

355

boron monoxide

²Σ

C_∞v

356

ScO

Scandium monoxide

²Σ

C_∞v

357

GaO

Gallium monoxide

²Σ

C_∞v

358

GaS

Gallium monosulfide

359

Carbon monoxide

¹Σ

C_∞v

360

CO^-

carbon monoxide anion

²Π

C_∞v

361

CO⁺

carbon monoxide cation

²Σ

C_∞v

362

SiO

Silicon monoxide

¹Σ

C_∞v

363

SiS

silicon monosulfide

¹Σ

C_∞v

364

TiO

Titanium monoxide

³Δ

C_∞v

365

CSe

Carbon monoselenide

¹Σ

C_∞v

366

GeO

Germanium monoxide

¹Σ

C_∞v

367

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

368

GeS

Germanium monosulfide

¹Σ

C_∞v

369

SiSe

Silicon Monoselenide

370

SiSe⁺

Silicon Monoselenide cation

371

GeSe

Germanium monoselenide

372

Nitric oxide

²Π

C_∞v

373

NO^-

nitric oxide anion

³Σ

C_∞v

374

NO⁺

nitric oxide cation

¹Σ

C_∞v

375

Mononitrogen monosulfide

²Π

C_∞v

376

NS^-

nitrogen sulfide anion

³Σ

C_∞v

377

Phosphorus monoxide

²Π

C_∞v

378

phosphorus sulfide

²Σ

C_∞v

379

Vanadium monoxide

⁴Σ^-

380

NSe

Nitrogen monoselenide

²Π

C_∞v

381

AsS

Arsenic monosulfide

²Π

C_∞v

382

PSe

Phosphorus monoselenide

²Π

C_∞v

383

AsSe

Arsenic monoselenide

²Π

C_∞v

384

O₂

Oxygen diatomic

³Σ_g

D_∞h

385

O₂

Oxygen diatomic

¹Δ_g

D_∞h

386

O₂^-

oxygen diatomic anion

²Π

D_∞h

387

O₂^--

dioxygen dianion

388

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

389

Sulfur monoxide

³Σ

C_∞v

390

Sulfur monoxide

¹Σ

C_∞v

391

SO⁺

sulfur monoxide cation

²Π

C_∞v

392

S₂

Sulfur diatomic

³Σ_g

D_∞h

393

SeO

Selenium monoxide

³Σ

C_∞v

394

Se₂

Selenium diatomic

³Σ_g

D_∞h

395

LiOH

lithium hydroxide

¹Σ

C_∞v

396

BeOH

beryllium monohydroxide

²A^'

C_s

397

BeOH

beryllium monohydroxide

²Σ

C_∞v

398

HBO

Boron hydride oxide

¹Σ

C_∞v

399

HBS

hydrogen boron sulfide

¹Σ

C_∞v

400

COH

Hydroxymethylidyne

401

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

402

HCO

Formyl radical

²A^'

C_s

403

HCO^-

formyl anion

¹A^'

C_s

404

HCO⁺

Formyl cation

¹Σ

C_∞v

405

HNO

Nitrosyl hydride

¹A^'

C_s

406

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

407

NOH

Hydroxyimidogen

³A^"

C_s

408

NOH⁺

O-protonated nitric oxide

²A^'

C_s

409

HO₂

Hydroperoxy radical

²A^"

C_s

410

HO₂⁺

Hydroperoxy cation

³A^"

C_s

411

HSO⁺

Sulfur Monoxide, S-protonated

412

SOH

Sulfur Hydroxide

413

SOH⁺

Sulfur Monoxide, protonated

414

HS₂

Thiosulfeno radical

²A^"

C_s

415

H₂CO

Formaldehyde

¹A₁

C_2v

416

H₂CO^-

formaldehyde anion

²A^'

C_s

417

H₂CO^-

formaldehyde anion

418

H₂CO⁺

formaldehyde cation

²B₂

C_2v

419

HOCH

hydroxycarbene

¹A^'

CS trans

420

HOCH

hydroxycarbene

¹A^'

CS cis

421

H₂CS

Thioformaldehyde

¹A₁

C_2v

422

H₂CS^-

thioformaldehyde anion

423

H₂CS^-

thioformaldehyde anion

424

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

425

H₂CSe

Selenoformaldehyde

426

H₂NO

nitroxide

²B₁

C_2v

427

H₂NO

nitroxide

²A^'

C_s

428

H₂O₂

Hydrogen peroxide

¹A

C₂

429

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

430

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

431

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

432

H₂OO

water oxide

433

HOSH

hydrogen thioperoxide

434

H₂S₂

Disulfane

¹A

C₂

435

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

436

H₂Se₂

hydrogen diselenide

437

CH₂OH

Hydroxymethyl radical

²A

C₁

438

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

439

CH₃O^-

methoxy anion

¹A₁

C_3v

440

CH₃O⁺

Methoxy cation

³A₁

C_3v

441

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

442

NH₂OH

hydroxylamine

¹A^'

C_s

443

NH₂OH⁺

Hydroxylamine cation

444

NH₃O

Ammonia Oxide

¹A₁

C_3v

445

H₂POH

Phosphinous acid

¹A₁^'

CS trans

446

H₂POH

Phosphinous acid

¹A₁^'

CS cis

447

H₃PO

Phosphine oxide

¹A₁

C_3v

448

NH₂SH

Thiohydroxylamine

449

NH₂SH

Thiohydroxylamine

450

NH₃S

sulfidoazane

451

CH₃OH

Methyl alcohol

¹A^'

C_s

452

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

453

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

454

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

455

CH₃OH⁺

Methyl alcohol cation

²A

C₁

456

CH₃SH

Methanethiol

¹A^'

C_s

457

CH₃SH⁺

Methanethiol cation

²A^"

C_s

458

SiH₃OH

silanol

459

NH₂OH₂⁺

protonated hydroxylamine

460

NH₃OH⁺

N-protonated hydroxylamine

461

H₂OH₂O

water dimer

¹A^'

C_s

462

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

463

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

464

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

465

LiF

lithium fluoride

¹Σ

C_∞v

466

LiCl

lithium chloride

¹Σ

C_∞v

467

NaF

sodium fluoride

¹Σ

C_∞v

468

NaF⁺

sodium fluoride cation

²Σ

C_∞v

469

NaCl

Sodium Chloride

¹Σ

C_∞v

470

LiBr

Lithium Bromide

¹Σ

C_∞v

471

LiF⁺

lithium fluoride cation

²Π

C_∞v

472

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

473

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

474

TiCl

Titanium Monochloride

⁴Σ

C_∞v

475

ZnF

Zinc monofluoride

²Σ

C_∞v

476

Boron monofluoride

¹Σ

C_∞v

477

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

478

AlCl

Aluminum monochloride

¹Σ

C_∞v

479

ScF

Scandium monofluoride

¹Σ

C_∞v

480

BBr

Boron monobromide

¹Σ

C_∞v

481

GaF

Gallium monofluoride

¹Σ

C_∞v

482

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

483

AlBr

Aluminum monobromide

484

GaCl

Gallium monochloride

¹Σ_G

C_∞v

485

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

486

GaBr

Gallium monobromide

487

Fluoromethylidyne

²Π

C_∞v

488

SiF

silicon monofluoride

²Π

C_∞v

489

SiF^-

silicon monofluoride anion

³Σ

C_∞v

490

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

491

SiCl

Clorosilylidyne

²Π

C_∞v

492

CBr

Carbon monobromide

²Π

C_∞v

493

GeF

Germanium monofluoride

²Π

C_∞v

494

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

495

GeCl

Germanium monochloride

²Π

C_∞v

496

GeCl⁺

Germanium monochloride cation

497

SiBr

Silicon monobromide

²Π

C_∞v

498

SiBr⁺

Silicon monobromide cation

499

NCl

nitrogen monochloride

³Σ

C_∞v

500

AsF

Arsenic monofluoride

³Σ

C_∞v

501

AsF

Arsenic monofluoride

¹Δ

C_∞v

502

NBr

nitrogen monobromide

³Σ^-

C_∞v

503

AsCl

Arsenic monochloride

³Σ

C_∞v

504

PBr

Phosphorus monobromide

505

Oxygen monofluoride

²Π

C_∞v

506

ClO

Monochlorine monoxide

²Π

C_∞v

507

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

508

Monosulfur monofluoride

²Π

C_∞v

509

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

510

SCl

sulfur monochloride

²Π

C_∞v

511

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

512

BrO

Bromine monoxide

²Π

C_∞v

513

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

514

BrO⁺

Bromine monoxide cation

515

SeF

Selenium monofluoride

²Π

C_∞v

516

SBr

Sulfur monobromide radical

517

SBr⁺

Sulfur monobromide cation

518

SeCl

Selenium monochloride

²Π

C_∞v

519

SeBr

Selenium monobromide

520

BrCl

Bromine monochloride

¹Σ

C_∞v

521

F₂

Fluorine diatomic

¹Σ_g

D_∞h

522

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

523

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

524

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

525

ClF⁺

clorine monofluoride cation

²Π

C_∞v

526

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

527

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

528

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

529

BrF

Bromine monofluoride

¹Σ

C_∞v

530

Br₂

Bromine diatomic

¹Σ_g

D_∞h

531

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

532

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

533

HCF

Fluoromethylene

¹A^'

C_s

534

HCF

Fluoromethylene

³A^"

C_s

535

HCCl

Chloromethylene

¹A^'

C_s

536

HCCl

Chloromethylene

³A^"

C_s

537

HSiF

fluorosilylene

538

HSiCl

Chlorosilylene

539

HSiBr

monobromosilylene

540

HOF

Hypofluorous acid

¹A^'

C_s

541

HOCl

hypochlorous acid

¹A^'

C_s

542

HOCl⁺

hypochlorous acid cation

543

HOBr

Hypobromous acid

¹A^'

C_s

544

HOBr⁺

Hypobromous acid cation

²A^"

C_s

545

F₂H⁺

Fluorine, protonated

¹A^'

C_s

546

ClFH⁺

Chlorine fluoride, F-protonated

547

FClH⁺

Chlorine fluoride, Cl-protonated

548

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

549

CH₂Br

bromomethyl radical

550

CH₂F

fluoromethyl radical

²A

C_s

551

CH₂F⁺

fluoromethyl cation

552

CH₂Cl⁺

chloromethyl cation

553

CH₂Cl

chloromethyl radical

²A^'

C_s

554

CH₂Cl

chloromethyl radical

²B₁

C_2v

555

NH₂Cl

chloramine

¹A^'

C_s

556

CH₃F⁺

methyl fluoride cation

557

CD₃F

methylfluoride-d3

¹A₁

C_3v

558

CH₃F

Methyl fluoride

¹A₁

C_3v

559

CD₃Cl

methyl chloride d3

¹A₁

C_3v

560

CH₃Cl

Methyl chloride

¹A₁

C_3v

561

CH₃Cl⁺

Methyl chloride cation

562

SiH₃F

monofluorosilane

¹A₁

C_3v

563

SiH₃Cl

chlorosilane

¹A₁

C₁

564

CH₃Br

methyl bromide

¹A₁

C_3v

565

GeH₃F

monofluorogermane

566

GeH₃Cl

monochlorogermane

567

SiH₃Br

bromosilane

¹A₁

C_3v

568

NH₃Cl⁺

protonated monochloroammonia

569

CH₃ClH⁺

methyl chloride, protonated

570

NH₄Cl

Ammonium chloride

571

LiNe⁺

Lithium Neon cation

572

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

573

Ar₂

Argon diatomic

¹S_g

D_∞h

574

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

575

Li₃

Lithium trimer

²B₂

C_2v

576

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

577

C₃

carbon trimer

¹Σ_g

D_∞h

578

C₃

carbon trimer

¹A₁

C_2v

579

SiC₂

Silicon dicarbide

580

C₃H₃

cyclopropenyl radical

²A^'

C_s

581

C₃H₄

cyclopropene

¹A₁

C_2v

582

CH₂CCH₂

allene

¹A₁

D_2d

583

CH₃CCH

propyne

¹A^'

C_3v

584

C₃H₅

Allyl radical

²A₂

C_2v

585

C₃H₅

Allyl radical

²A^"

C_s

586

CH₃CHCH

1-propenyl radical

²A^'

C_s

587

C₃H₆

Cyclopropane

¹A₁^'

D_3h

588

CH₂CHCH₃

Propene

¹A^'

C_s

589

C₃H₇

n-Propyl radical

²A^"

C₁

590

C₃H₇⁺

cyclopropane, protonated

591

CH₃CHCH₃

Isopropyl radical

²A

C₂

592

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

593

C₃H₈

Propane

¹A₁

C_2v

594

Si₃H₈

trisilane

595

LiCN

lithium cyanide

¹Σ

C*V LiCN

596

LiCN

lithium cyanide

¹A^'

C_s

597

LiCN

lithium cyanide

¹Σ

C*V LiNC

598

NaCN

Sodium Cyanide

¹Σ

C_∞v

599

NaCN

Sodium Cyanide

¹A

C_s

600

NaCN

Sodium Cyanide

¹Σ

C_∞v

601

ZnCN

Zinc monocyanide

²Σ

C_∞v

602

ZnNC

Zinc isocyanide

²Σ

C_∞v

603

AlCN

Aluminum monocyanide

604

AlNC

Aluminum isocyanide

605

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

606

CNN

Diazocarbene

607

NCN

Cyanoimidogen

³Σ_g

D_∞h

608

NCN

Cyanoimidogen

¹Σ_g

D_∞h

609

N₃

azide radical

²Π_g

D_∞h

610

N₃⁺

azide cation

³Σ_g

D_∞h

611

N₃⁺

azide cation

³Σ

C_∞v

612

HCCN

cyanomethylene

³A^"

C_s

613

HCCN

cyanomethylene

³Σ

C_∞v

614

HCCN

cyanomethylene

615

HN₃

hydrogen azide

¹A^'

C_s

616

HN₃⁺

Hydrazoic acid cation

617

HNCNH

diiminomethane

¹A

C₂

618

NH₂CN

cyanamide

¹A₁

C_2v

619

HNNNH⁺

1,2-Triazadienium

620

NH₂NN⁺

hydrazoic acid, protonated

621

CH₃CN

Acetonitrile

¹A₁

C_3v

622

CH₃CN^-

acetonitrile anion

²E

C_3v

623

CH₃CN^-

acetonitrile anion

²A^'

C_s

624

CHNCH₂

2H-Azirine

625

CHNHCH

1H-Azirine

626

H₂CCNH

Ethenimine

627

H₂CNCH

methyleneaminomethylene

628

HCCNH₂

Ethynamine

629

HCNCH₂⁺

2H-Azirine cation

630

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

631

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

632

NH₂CNH⁺

cyanamide, cn protonated

633

NH₃CN⁺

cyanamide, amine protonated

634

CH₂CHNH

vinylazine

²A^"

CS cis

635

CH₂CHNH

vinylazine

²A^"

CS trans

636

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

637

CH₃CHNH

ethanimine

¹A^'

CS NH down

638

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

639

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

640

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

641

CH₃CH₂NH₂

Ethylamine

642

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

643

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

644

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

645

Li₂O

dilithium oxide

¹Σ_g

D_∞h

646

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

647

Li₂S

dilithium sulfide

¹A₁

C_2v

648

Na₂O

disodium monoxide

¹Σ_g

Linear

649

Na₂O

disodium monoxide

¹A₁

C_2v

650

Na₂S

Sodium sulfide

651

Na₂S

Sodium sulfide

652

LiO₂

Lithium dioxide

653

NaO₂

Sodium superoxide

654

CCO

Dicarbon monoxide

³Σ

C_∞v

655

CCO

Dicarbon monoxide

¹Π

C_∞v

656

NCO

isocyanato radical

²Π

C_∞v

657

N₂O

Nitrous oxide

¹Σ

C_∞v

658

N₂O^-

Nitrous oxide anion

²A^'

C_s

659

NNS

Nitrogen sulfide

¹Σ

C_∞v

660

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

661

CO₂

Carbon dioxide

¹Σ_g

D_∞h

662

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

663

OCS

Carbonyl sulfide

¹Σ

C_∞v

664

CS₂

Carbon disulfide

¹Σ_g

D_∞h

665

CS₂^-

Carbon disulfide anion

²A₁

C_2v

666

TiO₂

Titanium dioxide

¹A₁

C_2v

667

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

668

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

669

OCSe

Carbonyl selenide

¹Σ

C_∞v

670

SCSe

Carbon sulfide selenide

671

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

672

CSe₂

Carbon diselenide

¹A₁

D_∞h

673

NO₂

Nitrogen dioxide

²A₁

C_2v

674

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

675

NSO

sulfinyl amidogen

676

SNO

Nitrogen oxide sulfide

677

AsO₂

Aresenic dioxide

²A₁

C_2v

678

O₃

Ozone

¹A₁

C_s

679

SO₂

Sulfur dioxide

¹A₁

C_2v

680

SSO

Disulfur monoxide

¹A^'

C_s

681

S₃

Sulfur trimer

¹A₁

C_2v

682

S₃

Sulfur trimer

683

S₃⁺

Sulfur trimer cation

²B₂

C_2v

684

SeO₂

Selenium dioxide

¹A₁

C_2v

685

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

686

HCCO

ketenyl radical

²Π

C_∞v

687

HCCO

ketenyl radical

²A^"

C_s

688

HCNO

fulminic acid

¹Σ

C_∞v

689

HCNO

fulminic acid

¹A^'

C_s

690

HNCS

Isothiocyanic acid

691

HSCN

thiocyanic acid

¹A^'

C_s

692

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

693

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

694

HCOO

formate neutral radical

²A^'

C_s

695

HOCO

Hydrocarboxyl radical

¹A^'

cis

696

HOCO

Hydrocarboxyl radical

¹A^'

trans

697

O₃H⁺

protonated ozone

¹A^'

C_s

698

O₃H⁺

protonated ozone

699

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

700

C₂H₂O

Oxirene

¹A₁

C_2v

701

CH₂CO

Ketene

¹A₁

C_2v

702

CH₂CS

Thioketene

703

Be(OH)₂

Beryllium hydroxide

704

NH₂NO

Nitrosamide

¹A

C₁

705

H₂COO

Dioxymethyl radical

²A^'

C_s

706

H₂COO⁺

dioxymethyl cation

²A^'

C_s

707

HCOOH

Formic acid

¹A^'

C_s

708

HCOOH

Formic acid

709

H₂O₃

Hydrogen trioxide

¹A

C₂

710

HSSSH

trisulfane

¹A^'

C_s

711

NaOCH₃

Sodium methoxide

¹A₁

C_3v

712

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

713

BH₃CO

Borane carbonyl

¹A₁

C_3v

714

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

715

CH₂COH⁺

ketene, protonated

716

CH₂NOH

formaldoxime

¹A^'

C_s

717

CH₃NO

nitrosomethane

¹A^'

C_s

718

CHONH₂

formamide

¹A^'

Planar

719

CHONH₂

formamide

¹A

Non-Planar

720

CNOH₃

1,2-oxaziridine

¹A

C₁

721

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

722

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

723

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

724

CHSNH₂

thioformamide

725

NHCHSH

Methanimidothioic acid

726

C₂H₄O

Ethylene oxide

¹A₁

C_2v

727

C₂H₄O⁺

ethylene oxide cation

728

CH₃CHO

Acetaldehyde

¹A^'

C_s

729

CH₃CHO⁺

acetaldehyde cation

730

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

731

C₂H₄S

Thiirane

¹A₁

C_2v

732

CH₂CHSH

Ethenethiol

733

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

734

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

735

NH₂CHOH⁺

Formamide, O-protonated

736

CH₂(OH)₂

methanediol

¹A

C₂

737

CH₃SSH

Hydrogen methyl disulfide

738

HSCH₂SH

Methanedithiol

739

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

740

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

741

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

742

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

743

NH₂CH₂OH

aminomethanol

744

CH₃CH₂OH

Ethanol

¹A^'

C_s

745

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

746

CH₃CH₂SH

ethanethiol

¹A^'

C_s

747

CH₃CH₂SH

ethanethiol

¹A

C₁

748

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

749

CH₃SCH₃⁺

dimethyl sulfide cation

750

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

751

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

752

H₂OCH₃OH

water methanol dimer

¹A

C₁

753

CuF₂

Copper difluoride

²Π_g

D_∞h

754

CNF

iso cyanogen fluoride

¹Σ

C_∞v

755

BrCN

Cyanogen bromide

¹Σ

C_∞v

756

FBO

Boron monofluoride monoxide

757

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

758

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

759

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

760

BeBr₂

Beryllium bromide

761

FCO

Carbonyl fluoride

²A^'

C_s

762

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

763

ClCO

carbonyl monochloride

²A^'

C_s

764

BF₂

Boron difluoride radical

²A₁

C_2v

765

FNO

Nitrosyl fluoride

¹A^'

C_s

766

ClNO

Nitrosyl chloride

¹A^'

C_s

767

FNS

Thionitrosyl fluoride

¹A^'

C_s

768

FSN

Thiazyl fluoride

¹A^'

C_s

769

OPCl

Phosphorus oxychloride

770

CF₂

Difluoromethylene

¹A₁

D_∞h

771

CFCl

chlorofluoromethylene

¹A^'

C_s

772

SiF₂

Silicon difluoride

¹A₁

C_2v

773

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

774

GeF₂

Germanium difluoride

¹A₁

C_2v

775

GeCl₂

Germanium dichloride

¹A₁

C_2v

776

CBr₂

dibromomethylene

¹A₁

C_2v

777

CBr₂

dibromomethylene

³B₁

C_2v

778

FOO⁺

Fluorine dioxide cation

779

OClO

Chlorine dioxide

²B₁

D_∞h

780

OClO^-

Chlorine dioxide anion

¹A^'

C_s

781

ClSO

Sulfur chloride oxide

²A^"

C_s

782

BrOO

Bromine dioxide

783

OBrO

Bromine dioxide radical

²B₁

C_2v

784

PF₂

Phosphorus difluoride

785

PF₂⁺

Phosphorus difluoride cation

786

FClO

chlorosyl fluoride

¹A^'

C_s

787

ClOF

Chlorine hypofluorite

¹A^'

C_s

788

SF₂

sulfur difluoride

¹A₁

C_2v

789

SF₂^-

sulfur difluoride anion

²A^'

C_s

790

SF₂^-

sulfur difluoride anion

²Π

D_∞h

791

SCl₂

Sulfur dichloride

¹A₁

C_2v

792

SeF₂

Selenium difluoride

793

SeCl₂

Selenium Dichloride

794

SBr₂

Sulfur dibromide

795

SeBr₂

Selenium dibromide

796

F₃^-

trifluoride anion

¹Σ_g

D_∞h

797

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

798

Br₃^-

tribromide anion

799

SFCl

Sulfur chloride fluoride

800

HCCF

Fluoroacetylene

¹Σ

C_∞v

801

HCCCl

Chloroacetylene

¹Σ

C_∞v

802

HCCBr

bromoacetylene

¹Σ

C_∞v

803

HFCO⁺

formyl fluoride cation

²A^'

C_s

804

CHCl₂

dichloromethyl radical

²B₁

C_2v

805

CHCl₂

dichloromethyl radical

²A^'

C_s

806

CHF₂

difluoromethyl radical

²A

C_s

807

CHF₂⁺

difluoromethyl cation

808

CHFCl

Chlorofluoromethyl radical

809

CHFCl⁺

Chlorofluoromethyl cation

810

CHCl₂⁺

dichloromethyl cation

811

CHBr₂

dibromomethyl radical

812

NHF₂

difluoramine

813

NHCl₂

dichloroamine

814

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

815

SiH₂F₂

difluorosilane

816

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

817

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

818

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

819

CH₂Br₂

dibromomethane

¹A₁

C_2v

820

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

821

CH₃MgBr

Methyl Magnesium Bromide

822

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

823

CH₂FOH

fluoromethanol

824

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

825

CHClCH₃

1-chloroethyl radical

²A

C₁

826

C₂H₅Br

Ethyl bromide

¹A^'

C_s

827

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

828

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

829

C₄

Carbon tetramer

³Σ_g

D_∞h

830

C₄

Carbon tetramer

831

C₄H₂

Diacetylene

¹Σ_g

D_∞h

832

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

833

C₄H₄

cyclobutadiene

¹A_g

D_2h

834

C₄H₄

Tetrahedrane

835

C₄H₆

1-Methylcyclopropene

¹A

C₁

836

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

837

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

838

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

839

C₄H₈

methylcyclopropane

¹A^'

C_s

840

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

841

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

842

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

843

Li₃N

trilithium nitride

¹A^'

D_3h

844

Li₃N

trilithium nitride

¹A₁

C_3v

845

C₂N₂

Cyanogen

¹Σ_g

D_∞h

846

As₄

Arsenic tetramer

¹A₁

T_d

847

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

848

H₂CNCN

cyanamide, methylene

849

HNCCNH

Ethenediimine

850

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

851

CH₃N₃

methyl azide

¹A^'

C_s

852

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

853

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

854

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

855

C₂H₅CN

ethyl cyanide

¹A^'

C_s

856

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

857

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

858

H₂NCHCHNH₂

diaminoethylene

859

CH₇N₃

triaminomethane

860

C₄H₈

cyclobutane

¹A₁

D_2d

861

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

862

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

863

N(SiH₃)₃

trisilylamine

864

(CH₃)₃NH⁺

protonated trimethyl amine

865

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

866

C₃O

Tricarbon monoxide

¹Σ

C_∞v

867

ONNO

NO dimer

¹A_g

trans C2H

868

ONNO

NO dimer

¹A₁

cis C2V

869

S₂N₂

Disulfur dinitride

¹A_G

D_2h

870

CS₃^--

Carbonotrithioate

871

NO₃^-

nitrate anion

¹A₁^'

D_3h

872

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

873

SO₃

Sulfur trioxide

¹A₁^'

D_3h

874

SO₃^--

Sulfate dianion

875

SeO₃

selenium trioxide

¹A₁^'

D_3h

876

S₄

Sulfur tetramer

877

S₄

Sulfur tetramer

878

S₄

Sulfur tetramer

879

HNO₃

Nitric acid

¹A^'

C_s

880

NH₂NO₂

nitramide

¹A^'

C_s

881

C₃H₂O

Propadienal

882

C₃H₂O

Propadienal

883

C₂H₂O₂

Ethanedial

¹A_g

C_2h

884

H₂SO₃

Sulfurous acid

¹A^'

C_s

885

C₂H₃NO

Nitrosoethylene

886

CH₃NCO

methylisocyante

887

HOCH₂CN

cyanomethanol

888

CH₃NO₂

Methane, nitro-

¹A^'

C_s

889

NH₂COOH

Carbamic acid

¹A^'

C_s

890

NH₂COOH

Carbamic acid

¹A

C₁

891

H₃AlO₃

Aluminum hydroxide

892

CH₂CHCHO

Acrolein

¹A^'

C_s

893

CH₂CHCHO

Acrolein

894

NH₂CONH₂

Urea

¹A

C₂

895

NH₂CONH₂

Urea

¹A^'

C_s

896

NH₂CONH₂

Urea

¹A₁

C_2v

897

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

898

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

899

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

900

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

901

HCOOHH₂O

Formic acid water dimer

¹A

C₁

902

CH₃COCH₂

Acetonyl radical

²A^"

C_s

903

CH₂C(OH)NH₂

1-amino vinyl alchohol

904

CH₃C(OH)=NH

Ethaninidic acid

905

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

906

HCONHCH₃

N-methylformamide

¹A^'

CS cis

907

HCONHCH₃

N-methylformamide

¹A^'

CS trans

908

CH₃CSNH₂

Ethanethioamide

909

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

910

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

911

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

912

C₃H₅OH

Cyclopropanol

¹A

C₁

913

C₃H₆O

2-Propen-1-ol

¹A

C₁

914

C₃H₆O

Acetone enol

¹A^'

C_s

915

C₃H₆O

Oxetane

¹A₁

C_2v

916

C₃H₆O

Oxetane

¹A^'

C_s

917

CH₃CH₂CHO

Propanal

¹A^'

C_s

918

CH₃COCH₃

Acetone

¹A₁

C_2v

919

CH₃COCH₃^-

acetone anion

²A^'

C_s

920

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

921

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

922

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

923

C₃H₇OH

1-Propanol

924

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

925

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

926

Li₂F₂

Lithium fluoride dimer

927

FNO₂

Nitryl fluoride

¹A₁

C_2v

928

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

929

ClONO

chlorine nitrite

¹A^'

CS cis

930

CF₂O

Carbonic difluoride

¹A₁

C_2v

931

CF₂O⁺

Carbonic difluoride cation

932

Cl₂CS

Thiophosgene

¹A₁

C_2v

933

BF₃

Borane, trifluoro-

¹A^'

D_3h

934

BF₃⁺

boron trifluoride cation

²B₂

C_2v

935

BF₃⁺

boron trifluoride cation

936

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

937

BClF₂

Chlorodifluoroborane

938

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

939

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

940

BCl₃⁺

Boron Trichloride cation

941

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

942

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

943

BBr₃

Boron tribromide

¹A₁^'

D_3h

944

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

945

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

946

CF₂Cl

difluorochloromethyl radical

947

SiF₃

Silicon trifluoride radical

²A₁

C_3v

948

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

949

CFCl₂

dichlorofluoromethyl radical

950

CBr₃

tribromomethyl radical

951

ClO₂F

Chloryl fluoride

¹A^'

C_s

952

F₂SO

Thionyl Fluoride

¹A^'

C_s

953

ClOOCl

Dichlorine dioxide

¹A

C₂

954

SSCl₂

Thiothionyl chloride

955

NF₃

Nitrogen trifluoride

¹A₁

C_3v

956

NCl₃

nitrogen trichloride

¹A₁

C_3v

957

AsCl₃

Arsenous trichloride

¹A₁

C_3v

958

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

959

PBr₃

Phosphorus tribromide

¹A₁

C_3v

960

SF₃

Sulfur trifluoride

²A^'

C_s

961

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

962

ClF₃

Chlorine trifluoride

¹A₁

C_2v

963

HClO₃

Chloric Acid

¹A^'

C_s

964

HClO₃

Chloric Acid

¹A

C₁

965

CHF₃

Methane, trifluoro-

¹A₁

C_3v

966

SiHF₃

trifluorosilane

967

CDCl₃

trichloromethane-d

¹A₁

C_3v

968

CHCl₃

Chloroform

¹A₁

C_3v

969

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

970

CHFClBr

fluorochlorobromomethane

¹A

C₁

971

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

972

CHBr₂F

dibromofluoromethane

973

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

974

AsF₃H⁺

Arsenic trifluoride, protonated

975

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

976

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

977

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

978

CHBrCHBr

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

979

CHBrCHBr

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

980

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

981

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

982

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

983

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

984

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

985

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

986

CH₂BrCH₂Cl

1-bromo-2-chloroethane

987

CH₂BrCH₂Cl

1-bromo-2-chloroethane

988

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

989

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

990

CH₂CHCH₂F

Allyl Fluoride

991

CH₂CHCH₂F

Allyl Fluoride

992

CH₃CHCHF

trans-1-Fluoro-1-propene

993

CH₂FCH₂OH

2-fluoroethanol

994

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

995

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

996

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

997

CH₂FCH₂CH₃

1-Fluoropropane

998

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

999

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1000

B₅H₉

pentaborane9

1001

C₅H₄

pentatetraene

1002

C₅H₆

Propellane

¹A₁

D_3h

1003

C₅H₈

Bicyclo[1.1.1]pentane

1004

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1005

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1006

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1007

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1008

C₄H₄N

pyrrolide radical

²A₂

C_2v

1009

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1010

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1011

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1012

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1013

C₄H₅N

Pyrrole

¹A₁

C_2v

1014

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1015

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1016

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1017

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1018

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1019

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1020

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1021

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1022

B₂O₃

diboron trioxide

1023

B₂O₃

diboron trioxide

1024

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1025

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1026

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1027

HOONO₂

peroxy nitric acid

¹A

C₁

1028

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1029

CHOOCHO

diformyl ether

1030

H₂SeO₄

Selenic acid

¹A

C₂

1031

C₃H₃NO

Isoxazole

¹A^'

C_s

1032

C₃H₃NO

Oxazole

¹A^'

C_s

1033

C₃H₃NS

Thiazole

1034

C₄H₄O

Furan

¹A₁

C₂

1035

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1036

C₄H₄Se

selenophene

1037

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1038

HOCHCCHOH

allenediol

¹A

C₂

1039

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1040

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1041

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1042

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1043

CH₂CHSCHCH₂

Divinyl sulfide

1044

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1045

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1046

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1047

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1048

C₄H₁₀O

1-Butanol

¹A^'

C_s

1049

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1050

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1051

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1052

C₄H₉SH

1-Butanethiol

1053

BrONO₂

Bromine nitrate

¹A^'

C_s

1054

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1055

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1056

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1057

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1058

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1059

CCl₄

Carbon tetrachloride

¹A₁

T_d

1060

CBrCl₂F

bromodichlorofluoromethane

1061

CBr₂ClF

dibromochlorofluoromethane

1062

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1063

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1064

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1065

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1066

GeBr₄

Germanium tetrabromide

1067

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1068

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1069

SeF₄

Selenium tetrafluoride

1070

SCl₄

Sulfur tetrachloride

1071

CF₃OH

trifluoromethanol

¹A^'

C_s

1072

CH₂ClCCCl

1,3-dichloropropyne

1073

CHCl₂CCH

3,3-dichloropropyne

1074

CHCl₂CHO

dichloroacetaldehyde

1075

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1076

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1077

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1078

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1079

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1080

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1081

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1082

CH₂FCH₂CH₂F

1,3-difluoropropane

1083

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1084

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1085

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1086

C₂H₂N₂O

Furazan

1087

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1088

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1089

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1090

C₆H₅^-

phenyl anion

¹A₁

C_2v

1091

C₆H₆

Prismane

1092

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1093

C₆H₆

Benzene

¹A_1g

D_6h

1094

C₆H₆

Benzvalene

¹A₁

C_2v

1095

C₆H₆

Dewar Benzene

1096

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1097

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1098

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1099

C₆H₈

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

¹A^'

C_2h

1100

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1101

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1102

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1103

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1104

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1105

C₆H₁₂

hex-1-ene

¹A^'

C_s

1106

N₃P₃

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

1107

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1108

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1109

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1110

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1111

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1112

C₃H₂O₃

vinylene carbonate

1113

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1114

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1115

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1116

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1117

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1118

C₅H₆O

2H-Pyran

1119

C₅H₆O

Pentadienal

1120

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1121

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1122

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1123

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1124

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1125

C₅H₈O

Cyclopentanone

¹A

C₂

1126

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1127

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1128

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1129

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1130

C₄F₂

difluorobutadiyne

1131

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1132

C₂ClF₃

Ethene, chlorotrifluoro-

1133

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1134

CFClCClF

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

¹A_G

C_2h

1135

CFClCFCl

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

¹A₁

C_2v

1136

C₂Br₄

tetrabromoethene

1137

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1138

SiF₅^-

silicon pentafluoride anion

1139

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1140

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1141

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1142

CHFClCHClF

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

¹A_G

C_i

1143

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1144

CHFClCHFCl

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

¹A

C₂

1145

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1146

CHCl₂CHCl₂

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

1147

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1148

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1149

C₄H₈O₂

Butanoic acid

¹A

C₁

1150

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1151

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1152

C₇H₁₄

cycloheptane

¹A

C₂

1153

CH(CN)₃

tricyanomethane

1154

HN=C=C(CN)₂

Dicyanoketenimine

1155

C₅H₄O₂

furfural

¹A^'

OCCO cis

1156

C₅H₄O₂

furfural

¹A^'

OCCO trans

1157

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1158

C₅H₈O₂

Acetylacetone

¹A

C₂

1159

C₇H₁₀

Norbornene

1160

C₆H₁₂O

Oxepane

1161

F₂CCCF₂

tetrafluoroallene

1162

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1163

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1164

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1165

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1166

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1167

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1168

C₈H₆

Calicene

¹A₁

C_2v

1169

C₈H₈

cubane

¹A_1G

O_h

1170

S₄N₄

Tetrasulfur tetranitride

1171

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1172

C₅H₉NO₂

Proline

¹A

C₁

1173

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1174

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1175

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1176

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1177

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1178

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1179

C₆H₄Cl₂

1,4-dichlorobenzene

1180

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1181

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1182

C(CN)₄

tetracyanomethane

¹A₁

T_d

1183

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1184

C₃F₆

hexafluoropropene

1185

C₁₀H₈

Azulene

¹A₁

C_2v

1186

C₁₀H₈

naphthalene

¹A_g

D_2h

1187

C₁₀H₁₀

bullvalene

1188

C₁₀H₂₂

Decane

¹A_G

C_2h

1189

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1190

C₁₂H₈

biphenylene

¹A_g

D_2h

1191

S₂F₁₀

disulphur decafluoride

1192

C₁₃H₁₀

Fluorene

1193

C₁₄H₁₄

Bibenzyl

¹A

C₂

1194

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1195

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1196

C₂₄H₁₂

Coronene

¹A_1G

D_6h

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	D₂	Deuterium diatomic	d2
5	HD	Deuterium hydride	hd
6	H₃⁺	hydrogen trimer cation	h3+
7	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Na^-	Sodium atom anion	na-
10	K	Potassium atom	k
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	LiH^-	lithium hydride anion	lih-
17	NaH^-	sodium hydride anion	nah-
18	KH	Potassium hydride	kh
19	KH⁺	Potassium hydrogen cation	kh+
20	Be^-	Beryllium atom anion	be-
21	Mg^-	Magnesium atom anion	mg-
22	Ca	Calcium atom	ca
23	Ca^-	Calcium atom anion	ca-
24	Ca⁺	Calcium atom cation	ca+
25	Zn	Zinc atom	zn
26	Zn^-	Zinc atom anion	zn-
27	Zn⁺	Zinc atom cation	zn+
28	BeH^-	berylium monohydride anion	beh-
29	BeH⁺	beryllium monohydride cation	beh+
30	MgH^-	magnesium monohydride anion	mgh-
31	MgH⁺	magnesium monohydride cation	mgh+
32	CaH	Calcium monohydride	cah
33	CaH⁺	Calcium monohydride cation	cah+
34	ZnH	Zinc monohydride	znh
35	CaH₂	Calcium Hydride	cah2
36	ZnH₂	Zinc hydride	znh2
37	B^-	Boron atom anion	b-
38	BH^-	boron monohydride anion	bh-
39	BH⁺	boron monohydride cation	bh+
40	AlH	aluminum monohydride	alh
41	AlH^-	aluminum monohydride anion	alh-
42	AlH⁺	aluminum monohydride cation	alh+
43	BH₂	boron dihydride	bh2
44	AlH₂	aluminum dihydride	alh2
45	AlH₂^-	aluminum dihydride anion	alh2-
46	AlH₂⁺	aluminum dihydride cation	alh2+
47	BH₃^-	boron trihydride anion	bh3-
48	AlH₃⁺	aluminum trihydride cation	alh3+
49	AlH₄^-	Aluminum tetrahydride anion	alh4-
50	C^-	Carbon atom anion	c-
51	Ti	Titanium atom	ti
52	Ti^-	Titanium atom anion	ti-
53	Ti⁺	Titanium atom cation	ti+
54	Sn	Tin atom	sn
55	Sn⁺	Tin cation	sn+
56	CH^-	methylidyne anion	ch-
57	CH⁺	Methylidyne cation	ch+
58	SiH₂^-	silicon dihydride anion	sih2-
59	SiH₂⁺	silicon dihydride cation	sih2+
60	SiH₃^-	Silyl anion	sih3-
61	CH₄⁺	Methane cation	ch4+
62	SiH₄⁺	Silane cation	sih4+
63	SnH₄	Stannane	snh4
64	N^-	Nitrogen atom anion	n-
65	P^-	Phosphorus atom anion	p-
66	P⁺	Phosphorus atom cation	p+
67	Sb	Antimony atom	sb
68	NH	Imidogen	nh
69	NH^-	Imidogen anion	nh-
70	NH⁺	imidogen cation	nh+
71	PH^-	phosphorus monohydride anion	ph-
72	PH⁺	phosphorus monohydride cation	ph+
73	SbH	Antimony monohydride	sbh
74	ND₂	Amidogen-d2	nd2
75	NH₂^-	amino anion	nh2-
76	PH₂	Phosphino radical	ph2
77	PH₂^-	Phosphino anion	ph2-
78	PH₂⁺	Phosphino cation	ph2+
79	AsH₂	Arsenic dihydride	ash2
80	ND₃	Ammonia-d3	nd3
81	SbH₃	Stibine	sbh3
82	O^-	Oxygen atom anion	o-
83	Cr	Chromium atom	cr
84	Te	Tellurium atom	te
85	Te⁺	Tellurium atom cation	te+
86	DO	Hydroxyl-d	od
87	DS	Mercapto-d	ds
88	TeH	Telluryl radical	teh
89	D₂O	Deuterium oxide	d2o
90	D₂S	Hydrogen sulfide-d2	d2s
91	H₂Te	Hydrogen Telluride	h2te
92	Mn	Manganese atom	mn
93	I	Iodine atom	iodine
94	I^-	Iodine atom anion	iodine-
95	I⁺	Iodine atom cation	iodine+
96	DF	Hydrofluoric acid-d	df
97	DCl	Hydrochloric acid-d	dcl
98	HI	Hydrogen iodide	hi
99	HI⁺	Hydrogen iodide cation	hi+
100	H₂F⁺	dihydrogen fluoride cation	h2f+
101	H₂I⁺	Iodonium	h2i+
102	Ne^-	Neon atom anion	ne-
103	Ar^-	Argon atom anion	ar-
104	Ar⁺	Argon atom cation	ar+
105	Fe	Iron atom	fe
106	Xe	Xenon atom	xe
107	NeH⁺	neon hydrogen cation	neh+
108	XeH⁺	Xenon, protonated	xeh+
109	Co	Cobalt atom	cobalt
110	Ni	Nickel atom	ni
111	Li₂^-	lithium diatomic anion	li2-
112	NaLi^-	lithium sodium anion	lina-
113	NaLi⁺	lithium sodium cation	lina+
114	LiK	Lithium Potassium	lik
115	NaK	Sodium Potassium	nak
116	NaK⁺	Sodium Potassium diatomic cation	nak+
117	K₂	Potassium diatomic	k2
118	Cu₂	Copper diatomic	cu2
119	LiBe	Lithium Beryllium	libe
120	LiMg	Lithium magnesium	limg
121	NaBe	Sodium Beryllium	nabe
122	NaMg	Sodium Magnesium	namg
123	Be₂^-	Beryllium diatomic anion	be2-
124	Be₂⁺	Beryllium diatomic cation	be2+
125	Mg₂^-	magnesium diatomic anion	mg2-
126	Mg₂⁺	magnesium diatomic cation	mg2+
127	Ca₂	Calcium diatomic	ca2
128	B₂^-	Boron diatomic anion	b2-
129	Al₂	Aluminum diatomic	al2
130	Al₂^-	aluminum diatomic anion	al2-
131	Al₂⁺	aluminum diatomic cation	al2+
132	CaC	Calcium monocarbide	cac
133	BC^-	boron monocarbide anion	bc-
134	BC⁺	boron monocarbide cation	bc+
135	C₂^-	carbon diatomic anion	c2-
136	SiC^-	silicon monocarbide anion	sic-
137	SiC⁺	silicon monocarbide cation	sic+
138	Si₂	Silicon diatomic	si2
139	Si₂^-	silcon diatomic anion	si2-
140	Si₂⁺	silcon diatomic cation	si2+
141	Ge₂	Germanium diatomic	ge2
142	C₂H⁺	Ethynyl cation	c2h+
143	ZnCH₂	Zinc methylene	znch2
144	CCH₂	vinylidene	vinylidene
145	CuCH₃	monomethyl copper	cuch3
146	ZnCH₃	Zinc monomethyl	znch3
147	CH₃CH	methylmethylene	ch3ch
148	CH₂SiH₂	silaethylene	ch2sih2
149	C₂H₅⁺	Ethyl cation	c2h5+
150	C₂H₆⁺	ethane cation	c2h6+
151	CH₃SiH₃	methyl silane	ch3sih3
152	GeH₃CH₃	methyl germane	geh3ch3
153	C₂H₇⁺	Ethane, protonated	c2h7+
154	LiN⁺	Lithium Nitride cation	lin+
155	BeN^-	Beryllium mononitride anion	ben-
156	BN^-	boron nitride anion	bn-
157	AlN^-	aluminum mononitride anion	aln-
158	AlN⁺	aluminum mononitride cation	aln+
159	BN⁺	boron nitride cation	bn+
160	AlN	Aluminum nitride	aln
161	CN⁺	Cyano cation	cn+
162	CP	Carbon monophosphide	cp
163	CP^-	carbon monophosphide anion	cp-
164	CP⁺	carbon monophosphide cation	cp+
165	SiN	Silicon nitride	sin
166	SiN^-	silicon mononitride anion	sin-
167	SiN⁺	silicon mononitride cation	sin+
168	SiP^-	Silicon monophosphide anion	sip-
169	SiP⁺	Silicon monophosphide cation	sip+
170	TiN	Titanium mononitride	tin
171	PN^-	phosphorus nitride anion	pn-
172	PN⁺	phosphorus nitride cation	pn+
173	P₂^-	phosphorus diatomic anion	p2-
174	P₂⁺	phosphorus diatomic cation	p2+
175	SbN	Antimony nitride	sbn
176	As₂	Arsenic diatomic	as2
177	HNB	hydrogen nitrogen boron	hnb
178	HNC	hydrogen isocyanide	hnc
179	HCN^-	Hydrogen cyanide anion	hcn-
180	HCP	Phosphaethyne	hcp
181	NNH	Dinitrogen monohydride	nnh
182	HPO	Hydrogen phosphorus oxide	hpo
183	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
184	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
185	H₂CN⁺	hydrocyanonium cation	h2cn+
186	HCNH⁺	N-protonated HCN	hcnh+
187	P₂H₄	Diphosphine	p2h4
188	CH₃PH₂	Methyl phosphine	ch3ph2
189	CH₃NH₃⁺	protonated methylamine	ch3nh3+
190	LiO^-	lithium oxide anion	lio-
191	LiO⁺	lithium oxide cation	lio+
192	NaO^-	sodium oxide anion	nao-
193	NaO⁺	sodium oxide cation	nao+
194	KO	Potassium monoxide	ko
195	KO⁺	Potassium monoxide cation	ko+
196	CuO	Copper Monoxide	cuo
197	BeO^-	Beryllium monoxide anion	beo-
198	BeS	beryllium sulfide	bes
199	MgO	magnesium oxide	mgo
200	MgO^-	magnesium oxide anion	mgo-
201	MgO⁺	magnesium oxide cation	mgo+
202	CaO	Calcium monoxide	cao
203	MgS	magnesium sulfide	mgs
204	MgS^-	magnesium sulfide anion	mgs-
205	MgS⁺	magnesium sulfide cation	mgs+
206	CaS	Calcium sulfide	cas
207	ZnO	zinc monoxide	zno
208	ZnS	Zinc sulfide	zns
209	BeS^-	Beryllium monosulfide anion	bes-
210	BeS⁺	Beryllium monosulfide cation	bes+
211	BO^-	boron monoxide anion	bo-
212	AlO	Aluminum monoxide	alo
213	AlO^-	Aluminum monoxide anion	alo-
214	AlO⁺	aluminum monoxide cation	alo+
215	BS	boron sulfide	bs
216	BS^-	boron monosulfide anion	bs-
217	BS⁺	boron monosulfide cation	bs+
218	AlS	Aluminum sulfide	als
219	AlS^-	aluminum monosulfide anion	als-
220	AlS⁺	aluminum monosulfide cation	als+
221	BO⁺	boron monoxide cation	bo+
222	CS	carbon monosulfide	cs
223	CS^-	carbon monosulfide anion	cs-
224	CS⁺	carbon monosulfide cation	cs+
225	SiO^-	silicon monoxide anion	sio-
226	SiO⁺	silicon monoxide cation	sio+
227	SiS^-	silicon monosulfide anion	sis-
228	SiS⁺	silicon monosulfide cation	sis+
229	CSe^-	Carbon monoselenide anion	cse-
230	CSe⁺	Carbon monoselenide cation	cse+
231	NS⁺	nitrogen sulfide cation	ns+
232	PO^-	phosphorus monoxide anion	po-
233	PO⁺	phosphorus monoxide cation	po+
234	PS^-	phosphorus monosulfide anion	ps-
235	PS⁺	phosphorus monosulfide cation	ps+
236	AsO	Arsenic monoxide	aso
237	SO^-	sulfur monoxide anion	so-
238	S₂^-	sulfur diatomic anion	s2-
239	S₂⁺	sulfur diatomic cation	s2+
240	SeO^-	selenium monoxide anion	seo-
241	SeO⁺	selenium monoxide cation	seo+
242	SeS	Selenium monosulfide	ses
243	SeS^-	selenium monosulfide anion	ses-
244	SeS⁺	selenium monosulfide cation	ses+
245	TeO	Tellurium monoxide	teo
246	Se₂^-	selenium diatomic anion	se2-
247	Se₂⁺	selenium diatomic cation	se2+
248	Te₂	Tellurium diatomic	te2
249	NaOH	sodium hydroxide	naoh
250	KOH	Potassium hydroxide	koh
251	MgOH	magnesium hydroxide	mgoh
252	CaOH	Calcium monohydroxide	caoh
253	HCS	Thioformyl radical	hcs
254	HCS^-	Thioformyl anion	hcs-
255	HCS⁺	Thioformyl cation	hcs+
256	HNO^-	Nitrosyl hydride anion	hno-
257	HNS	Sulfur imide	hns
258	HNS^-	Sulfur imide anion	hns-
259	HO₂^-	Hydroperoxy anion	ho2-
260	CH₃O	Methoxy radical	ch3o
261	CH₃S	thiomethoxy	ch3s
262	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
263	CH₃SeH	Methane selenol	ch3seh
264	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
265	LiCl^-	lithium chloride anion	licl-
266	LiCl⁺	lithium chloride cation	licl+
267	NaF^-	sodium fluoride anion	naf-
268	KF	Potassium Fluoride	kf
269	NaCl^-	sodium chloride anion	nacl-
270	NaCl⁺	sodium chloride cation	nacl+
271	KCl	Potassium Chloride	kcl
272	CuF	Copper monofluoride	cuf
273	LiBr^-	lithium bromide anion	libr-
274	LiBr⁺	lithium bromide cation	libr+
275	CuCl	Copper monochloride	cucl
276	NaBr	Sodium Bromide	nabr
277	NaBr^-	sodium bromide anion	nabr-
278	NaBr⁺	sodium bromide cation	nabr+
279	KBr	Potassium Bromide	kbr
280	LiI	Lithium Iodide	lii
281	NaI	Sodium Iodide	nai
282	KI	Potassium Iodide	ki
283	LiF^-	lithium fluoride anion	lif-
284	BeF	Beryllium monofluoride	bef
285	BeF⁺	Beryllium monofluoride cation	bef+
286	BeCl	beryllium monochloride	becl
287	MgF	Magnesium monofluoride	mgf
288	MgF^-	magnesium fluoride anion	mgf-
289	CaF	Calcium monofluoride	caf
290	MgCl	magnesium monochloride	mgcl
291	MgCl^-	magnesium monochloride anion	mgcl-
292	MgCl⁺	magnesium monochloride cation	mgcl+
293	CaCl	calcium monochloride	cacl
294	ZnF^-	Zinc monofluoride anion	znf-
295	ZnF⁺	Zinc monofluoride cation	znf+
296	ZnCl	Zinc monochloride	zncl
297	CaBr	Calcium monobromide	cabr
298	BeCl^-	beryllium monochloride anion	becl-
299	BeCl⁺	beryllium monochloride cation	becl+
300	BF^-	Boron monofluoride anion	bf-
301	BF⁺	Boron monofluoride cation	bf+
302	AlF^-	Aluminum monofluoride anion	alf-
303	AlF⁺	Aluminum monofluoride cation	alf+
304	BCl	boron monochloride	bcl
305	BCl^-	boron monochloride anion	bcl-
306	BCl⁺	boron monochloride cation	bcl+
307	AlCl^-	aluminum monochloride anion	alcl-
308	AlCl⁺	aluminum monochloride cation	alcl+
309	AlI	Aluminum monoiodide	ali
310	CF^-	carbon monofluoride anion	cf-
311	CF⁺	carbon monofluoride cation	cf+
312	CCl	carbon monochloride	ccl
313	CCl^-	carbon monochloride anion	ccl-
314	CCl⁺	carbon monochloride cation	ccl+
315	SiCl^-	silicon monochloride anion	sicl-
316	SiCl⁺	silicon monochloride cation	sicl+
317	NF	nitrogen fluoride	nf
318	NF^-	nitrogen monofluorine anion	nf-
319	NF⁺	nitrogen monofluoirde cation	nf+
320	NCl^-	nitrogen monochloride anion	ncl-
321	NCl⁺	nitrogen monochloride cation	ncl+
322	PF	phosphorus monofluoride	pf
323	PF^-	phosphorus monofluoride anion	pf-
324	PF⁺	phosphorus monofluoride cation	pf+
325	PCl	phosphorus chloride	pcl
326	PCl^-	phosphorus monochloride anion	pcl-
327	PCl⁺	phosphorus monochloride cation	pcl+
328	SbF	Antimony monofluoride	sbf
329	SbCl	Antimony monochloride	sbcl
330	FO^-	flourine oxide anion	fo-
331	FO⁺	fluorine monoxide cation	fo+
332	ClO^-	chlorine monoxide anion	clo-
333	SF^-	sulfur monofluoride anion	sf-
334	SCl^-	sulfur monochloride anion	scl-
335	IO	Iodine monoxide	io
336	ClF^-	clorine monofluoride anion	clf-
337	BrF^-	bromine fluoride anion	brf-
338	BrF⁺	bromine fluoride cation	brf+
339	BrCl^-	bromine chloride anion	brcl-
340	BrCl⁺	bromine chloride cation	brcl+
341	IF	Iodine monofluoride	if
342	ICl	Iodine monochloride	icl
343	IBr	Iodine monobromide	ibr
344	I₂	Iodine diatomic	i2
345	I₂⁺	Iodine diatomic cation	i2+
346	CHBr	bromomethylene	chbr
347	DOCl	Hypochlorous acid-d	docl
348	HOI	Hypoiodous acid	hoi
349	FHF	Hydrogen difluoride	fhf
350	FHF^-	Hydrogen difluoride anion	fhf-
351	NH₂F	monofluoroamine	nh2f
352	H₂F₂	Hydrogen fluoride dimer	h2f2
353	CH₃I	methyl iodide	ch3i
354	SiH₃I	Silyl Iodide	sih3i
355	Ne₂	Neon diatomic	ne2
356	C₃⁺	carbon trimer cation	c3+
357	C₃H₃	Propargyl radical	propargyl
358	C₃H₃^-	Propargyl anion	c3h3-
359	C₃H₃⁺	cyclopropenyl cation	cpr+
360	C₃H₃⁺	Propargyl cation	c3h3+
361	C₃H₅⁺	Allyl cation	allyl+
362	Zn(CH₃)₂	dimethyl zinc	dmz
363	SiH₂(CH₃)₂	dimethylsilane	dms
364	KCN	Potassium cyanide	kcn
365	CuCN	Copper cyanide	cucn
366	N₃^-	azide anion	n3-
367	HCNN	diazomethyl radical	hcnn
368	CH₂N₂	diazirine	ch2n2
369	CH₂NN	diazomethane	ch2nn
370	CH₃CN⁺	Acetonitrile cation	ch3cn+
371	CH₃NC	methyl isocyanide	ch3nc
372	NHCHNH₂	aminomethanimine	cn2h4
373	C₂H₅N	Aziridine	c2h5n
374	CH₂CHNH₂	aminoethene	aminoethene
375	CH₂NCH₃	N-methylmethanimine	nmm
376	NH₂BHNH₂	diaminoborane	nh2bhnh2
377	CH₃NHCH₃	Dimethylamine	ch3nhch3
378	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
379	Li₂O⁺	dilithium oxide cation	li2o+
380	CNO^-	fulminate	cno-
381	NCO^-	cyanate	nco-
382	SCN	thiocyanato radical	scn
383	SCN^-	thiocyanide anion	scn-
384	BO₂	Boron dioxide	bo2
385	BO₂^-	Boron dioxide anion	bo2-
386	BO₂⁺	Boron dioxide cation	bo2+
387	N₂O⁺	Nitrous oxide cation	n2o+
388	CO₂^-	Carbon dioxide anion	co2-
389	OCS⁺	Carbonyl sulfide cation	cos+
390	SiO₂	silicon dioxide	sio2
391	CS₂⁺	Carbon disulfide cation	cs2+
392	SCTe	Carbon sulfide Telluride	scte
393	NO₂^-	Nitrogen dioxide anion	no2-
394	PO₂	Phosphorus dioxide	po2
395	PO₂^-	Phosphorus dioxide anion	po2-
396	PO₂⁺	Phosphorus dioxide cation	po2+
397	O₃^-	Ozone anion	o3-
398	O₃⁺	Ozone cation	o3+
399	SO₂^-	Sulfur dioxide anion	so2-
400	SO₂⁺	Sulfur dioxide cation	so2+
401	S₃^-	Sulfur trimer anion	s3-
402	TeO₂	Tellurium Dioxide	teo2
403	CS₂H⁺	Carbon disulfide, protonated	cs2h+
404	HNCO	Isocyanic acid	hnco
405	HOCN	cyanic acid	hocn
406	HCO₂^-	formate anion	hco2-
407	HNNO	nitrosoazane	hnno
408	HOCO⁺	Hydrocarboxyl cation	hoco+
409	HNO₂	Nitrous acid	hno2
410	HNO₂⁺	nitrous acid cation	hno2+
411	CH₂CO⁺	Ketene cation	ch2co+
412	HCCOH	ethynol	hccoh
413	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
414	CH₂O₂	Dioxirane	diox
415	CH₂CHO	Vinyloxy radical	ch2cho
416	CH₃CO	Acetyl radical	ch3co
417	CH₃CO^-	Acetyl anion	ch3co-
418	CH₃CO⁺	acetyl cation	ch3co+
419	CH₂OOH	CH2OOH radical	ch2ooh
420	CH₃OO	methylperoxy radical	ch3oo
421	CH₃OO^-	methylperoxy anion	ch3oo-
422	CH₃OO⁺	methylperoxy cation	ch3oo+
423	CH₂CHOH	ethenol	ch2choh
424	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
425	CH₃OOH	Methyl peroxide	ch3ooh
426	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
427	CH₃CH₂O	Ethoxy radical	ethoxy
428	CH₃OCH₂	methoxymethyl radical	ch3och2
429	ZnF₂	Zinc difluoride	znf2
430	FCN	Cyanogen fluoride	fcn
431	ClCN	chlorocyanogen	clcn
432	ICN	Cyanogen iodide	icn
433	MgCl₂	Magnesium dichloride	mgcl2
434	CaCl₂	Calcium Chloride	cacl2
435	ZnCl₂	Zinc dichloride	zncl2
436	CaBr₂	Calcium dibromide	cabr2
437	CaF₂	Calcium difluoride	caf2
438	BrNO	Nitrosyl bromide	brno
439	INO	Nitrosyl iodide	ino
440	CF₂^-	Difluoromethylene anion	cf2-
441	CF₂⁺	Difluoromethylene cation	cf2+
442	CCl₂	dichloromethylene	ccl2
443	CCl₂^-	dichloromethylene anion	ccl2-
444	CCl₂⁺	dichloromethylene cation	ccl2+
445	SiCl₂	Dichlorosilylene	sicl2
446	FOO	Dioxygen monofluoride radical	foo
447	ClOO	chloroperoxy radical	cloo
448	ClOO⁺	chloroperoxy cation	cloo+
449	OClO⁺	Chlorine dioxide cation	oclo+
450	ClS₂	Sulfur chloride	cls2
451	NF₂	Difluoroamino radical	nf2
452	NF₂⁺	Difluoroamino cation	nf2+
453	F₂O	Difluorine monoxide	f2o
454	SF₂⁺	sulfur difluoride cation	sf2+
455	Cl₂O	Dichlorine monoxide	cl2o
456	BrOCl	Bromine hypochlorite	brocl
457	BrOBr	Bromine oxide	brobr
458	I₃^-	triiodide	i3-
459	HCCF⁺	fluoroacetylene cation	hccf+
460	HFCO	formyl fluoride	hfco
461	COHCl	Formyl chloride	cohcl
462	COHBr	Formyl bromide	cohbr
463	BHF₂	Difluoroborane	bhf2
464	BHCl₂	Borane, dichloro-	bhcl2
465	HOClO	Chlorous acid	hoclo
466	CH₂FCl	fluorochloromethane	ch2fcl
467	CH₂FI	fluoroiodomethane	ch2fi
468	CH₂ClI	chloroiodomethane	ch2cli
469	CH₂BrI	bromoiodomethane	ch2bri
470	CH₂I₂	Diiodomethane	ch2i2
471	CH₂CHF⁺	fluoroethene cation	ch2chf+
472	C₂H₃Cl	Ethene, chloro-	ch2chcl
473	C₂H₃Br	vinyl bromide	c2h3br
474	C₂H₃I	Vinyl iodide	c2h3i
475	CH₃OCl	methyl hypochlorite	ch3ocl
476	C₂H₅F	fluoroethane	c2h5f
477	CH₃CH₂Cl	Ethyl chloride	c2h5cl
478	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
479	C₂H₅I	Ethyl iodide	c2h5i
480	XeF₂	Xenon difluoride	xef2
481	C₄⁺	Carbon tetramer cation	c4+
482	C₂H₃CCH	1-Buten-3-yne	c2h3cch
483	H₂CCCCH₂	Butatriene	h2cccch2
484	C₄H₆	Cyclobutene	c822355
485	C₄H₆	Methylenecyclopropane	c6142730
486	CH₂CCHCH₃	1,2-Butadiene	butad12
487	CH₃CCCH₃	2-Butyne	c503173
488	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
489	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
490	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
491	B(CH₃)₃	trimethylborane	bme3
492	Al(CH₃)₃	trimethyl aluminum	tma
493	C(CH₃)₃	Tert-butyl radical	tbutyl
494	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
495	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
496	CH₃CH(CH₃)CH₃	Isobutane	isobutane
497	SiH(CH₃)₃	trimethylsilane	trimsi
498	C₂N₂⁺	Cyanogen cation	c2n2+
499	P₄	Phosphorus tetramer	p4
500	HCCCN	Cyanoacetylene	hcccn

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

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 anion

lih-

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

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

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrofluoric acid-d

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

100

H₂F⁺

dihydrogen fluoride cation

h2f+

101

H₂I⁺

Iodonium

h2i+

102

Ne^-

Neon atom anion

ne-

103

Ar^-

Argon atom anion

ar-

104

Ar⁺

Argon atom cation

ar+

105

Iron atom

106

Xenon atom

107

NeH⁺

neon hydrogen cation

neh+

108

XeH⁺

Xenon, protonated

xeh+

109

Cobalt atom

cobalt

110

Nickel atom

111

Li₂^-

lithium diatomic anion

li2-

112

NaLi^-

lithium sodium anion

lina-

113

NaLi⁺

lithium sodium cation

lina+

114

LiK

Lithium Potassium

lik

115

NaK

Sodium Potassium

nak

116

NaK⁺

Sodium Potassium diatomic cation

nak+

117

K₂

Potassium diatomic

118

Cu₂

Copper diatomic

cu2

119

LiBe

Lithium Beryllium

libe

120

LiMg

Lithium magnesium

limg

121

NaBe

Sodium Beryllium

nabe

122

NaMg

Sodium Magnesium

namg

123

Be₂^-

Beryllium diatomic anion

be2-

124

Be₂⁺

Beryllium diatomic cation

be2+

125

Mg₂^-

magnesium diatomic anion

mg2-

126

Mg₂⁺

magnesium diatomic cation

mg2+

127

Ca₂

Calcium diatomic

ca2

128

B₂^-

Boron diatomic anion

b2-

129

Al₂

Aluminum diatomic

al2

130

Al₂^-

aluminum diatomic anion

al2-

131

Al₂⁺

aluminum diatomic cation

al2+

132

CaC

Calcium monocarbide

cac

133

BC^-

boron monocarbide anion

bc-

134

BC⁺

boron monocarbide cation

bc+

135

C₂^-

carbon diatomic anion

c2-

136

SiC^-

silicon monocarbide anion

sic-

137

SiC⁺

silicon monocarbide cation

sic+

138

Si₂

Silicon diatomic

si2

139

Si₂^-

silcon diatomic anion

si2-

140

Si₂⁺

silcon diatomic cation

si2+

141

Ge₂

Germanium diatomic

ge2

142

C₂H⁺

Ethynyl cation

c2h+

143

ZnCH₂

Zinc methylene

znch2

144

CCH₂

vinylidene

145

CuCH₃

monomethyl copper

cuch3

146

ZnCH₃

Zinc monomethyl

znch3

147

CH₃CH

methylmethylene

ch3ch

148

CH₂SiH₂

silaethylene

ch2sih2

149

C₂H₅⁺

Ethyl cation

c2h5+

150

C₂H₆⁺

ethane cation

c2h6+

151

CH₃SiH₃

methyl silane

ch3sih3

152

GeH₃CH₃

methyl germane

geh3ch3

153

C₂H₇⁺

Ethane, protonated

c2h7+

154

LiN⁺

Lithium Nitride cation

lin+

155

BeN^-

Beryllium mononitride anion

ben-

156

BN^-

boron nitride anion

bn-

157

AlN^-

aluminum mononitride anion

aln-

158

AlN⁺

aluminum mononitride cation

aln+

159

BN⁺

boron nitride cation

bn+

160

AlN

Aluminum nitride

aln

161

CN⁺

Cyano cation

cn+

162

Carbon monophosphide

163

CP^-

carbon monophosphide anion

cp-

164

CP⁺

carbon monophosphide cation

cp+

165

SiN

Silicon nitride

sin

166

SiN^-

silicon mononitride anion

sin-

167

SiN⁺

silicon mononitride cation

sin+

168

SiP^-

Silicon monophosphide anion

sip-

169

SiP⁺

Silicon monophosphide cation

sip+

170

TiN

Titanium mononitride

tin

171

PN^-

phosphorus nitride anion

pn-

172

PN⁺

phosphorus nitride cation

pn+

173

P₂^-

phosphorus diatomic anion

p2-

174

P₂⁺

phosphorus diatomic cation

p2+

175

SbN

Antimony nitride

sbn

176

As₂

Arsenic diatomic

as2

177

HNB

hydrogen nitrogen boron

hnb

178

HNC

hydrogen isocyanide

hnc

179

HCN^-

Hydrogen cyanide anion

hcn-

180

HCP

Phosphaethyne

hcp

181

NNH

Dinitrogen monohydride

nnh

182

HPO

Hydrogen phosphorus oxide

hpo

183

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

184

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

185

H₂CN⁺

hydrocyanonium cation

h2cn+

186

HCNH⁺

N-protonated HCN

hcnh+

187

P₂H₄

Diphosphine

p2h4

188

CH₃PH₂

Methyl phosphine

ch3ph2

189

CH₃NH₃⁺

protonated methylamine

ch3nh3+

190

LiO^-

lithium oxide anion

lio-

191

LiO⁺

lithium oxide cation

lio+

192

NaO^-

sodium oxide anion

nao-

193

NaO⁺

sodium oxide cation

nao+

194

Potassium monoxide

195

KO⁺

Potassium monoxide cation

ko+

196

CuO

Copper Monoxide

cuo

197

BeO^-

Beryllium monoxide anion

beo-

198

BeS

beryllium sulfide

bes

199

MgO

magnesium oxide

mgo

200

MgO^-

magnesium oxide anion

mgo-

201

MgO⁺

magnesium oxide cation

mgo+

202

CaO

Calcium monoxide

cao

203

MgS

magnesium sulfide

mgs

204

MgS^-

magnesium sulfide anion

mgs-

205

MgS⁺

magnesium sulfide cation

mgs+

206

CaS

Calcium sulfide

cas

207

ZnO

zinc monoxide

zno

208

ZnS

Zinc sulfide

zns

209

BeS^-

Beryllium monosulfide anion

bes-

210

BeS⁺

Beryllium monosulfide cation

bes+

211

BO^-

boron monoxide anion

bo-

212

AlO

Aluminum monoxide

alo

213

AlO^-

Aluminum monoxide anion

alo-

214

AlO⁺

aluminum monoxide cation

alo+

215

boron sulfide

216

BS^-

boron monosulfide anion

bs-

217

BS⁺

boron monosulfide cation

bs+

218

AlS

Aluminum sulfide

als

219

AlS^-

aluminum monosulfide anion

als-

220

AlS⁺

aluminum monosulfide cation

als+

221

BO⁺

boron monoxide cation

bo+

222

carbon monosulfide

223

CS^-

carbon monosulfide anion

cs-

224

CS⁺

carbon monosulfide cation

cs+

225

SiO^-

silicon monoxide anion

sio-

226

SiO⁺

silicon monoxide cation

sio+

227

SiS^-

silicon monosulfide anion

sis-

228

SiS⁺

silicon monosulfide cation

sis+

229

CSe^-

Carbon monoselenide anion

cse-

230

CSe⁺

Carbon monoselenide cation

cse+

231

NS⁺

nitrogen sulfide cation

ns+

232

PO^-

phosphorus monoxide anion

po-

233

PO⁺

phosphorus monoxide cation

po+

234

PS^-

phosphorus monosulfide anion

ps-

235

PS⁺

phosphorus monosulfide cation

ps+

236

AsO

Arsenic monoxide

aso

237

SO^-

sulfur monoxide anion

so-

238

S₂^-

sulfur diatomic anion

s2-

239

S₂⁺

sulfur diatomic cation

s2+

240

SeO^-

selenium monoxide anion

seo-

241

SeO⁺

selenium monoxide cation

seo+

242

SeS

Selenium monosulfide

ses

243

SeS^-

selenium monosulfide anion

ses-

244

SeS⁺

selenium monosulfide cation

ses+

245

TeO

Tellurium monoxide

teo

246

Se₂^-

selenium diatomic anion

se2-

247

Se₂⁺

selenium diatomic cation

se2+

248

Te₂

Tellurium diatomic

te2

249

NaOH

sodium hydroxide

naoh

250

KOH

Potassium hydroxide

koh

251

MgOH

magnesium hydroxide

mgoh

252

CaOH

Calcium monohydroxide

caoh

253

HCS

Thioformyl radical

hcs

254

HCS^-

Thioformyl anion

hcs-

255

HCS⁺

Thioformyl cation

hcs+

256

HNO^-

Nitrosyl hydride anion

hno-

257

HNS

Sulfur imide

hns

258

HNS^-

Sulfur imide anion

hns-

259

HO₂^-

Hydroperoxy anion

ho2-

260

CH₃O

Methoxy radical

ch3o

261

CH₃S

thiomethoxy

ch3s

262

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

263

CH₃SeH

Methane selenol

ch3seh

264

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

265

LiCl^-

lithium chloride anion

licl-

266

LiCl⁺

lithium chloride cation

licl+

267

NaF^-

sodium fluoride anion

naf-

268

Potassium Fluoride

269

NaCl^-

sodium chloride anion

nacl-

270

NaCl⁺

sodium chloride cation

nacl+

271

KCl

Potassium Chloride

kcl

272

CuF

Copper monofluoride

cuf

273

LiBr^-

lithium bromide anion

libr-

274

LiBr⁺

lithium bromide cation

libr+

275

CuCl

Copper monochloride

cucl

276

NaBr

Sodium Bromide

nabr

277

NaBr^-

sodium bromide anion

nabr-

278

NaBr⁺

sodium bromide cation

nabr+

279

KBr

Potassium Bromide

kbr

280

LiI

Lithium Iodide

lii

281

NaI

Sodium Iodide

nai

282

Potassium Iodide

283

LiF^-

lithium fluoride anion

lif-

284

BeF

Beryllium monofluoride

bef

285

BeF⁺

Beryllium monofluoride cation

bef+

286

BeCl

beryllium monochloride

becl

287

MgF

Magnesium monofluoride

mgf

288

MgF^-

magnesium fluoride anion

mgf-

289

CaF

Calcium monofluoride

caf

290

MgCl

magnesium monochloride

mgcl

291

MgCl^-

magnesium monochloride anion

mgcl-

292

MgCl⁺

magnesium monochloride cation

mgcl+

293

CaCl

calcium monochloride

cacl

294

ZnF^-

Zinc monofluoride anion

znf-

295

ZnF⁺

Zinc monofluoride cation

znf+

296

ZnCl

Zinc monochloride

zncl

297

CaBr

Calcium monobromide

cabr

298

BeCl^-

beryllium monochloride anion

becl-

299

BeCl⁺

beryllium monochloride cation

becl+

300

BF^-

Boron monofluoride anion

bf-

301

BF⁺

Boron monofluoride cation

bf+

302

AlF^-

Aluminum monofluoride anion

alf-

303

AlF⁺

Aluminum monofluoride cation

alf+

304

BCl

boron monochloride

bcl

305

BCl^-

boron monochloride anion

bcl-

306

BCl⁺

boron monochloride cation

bcl+

307

AlCl^-

aluminum monochloride anion

alcl-

308

AlCl⁺

aluminum monochloride cation

alcl+

309

AlI

Aluminum monoiodide

ali

310

CF^-

carbon monofluoride anion

cf-

311

CF⁺

carbon monofluoride cation

cf+

312

CCl

carbon monochloride

ccl

313

CCl^-

carbon monochloride anion

ccl-

314

CCl⁺

carbon monochloride cation

ccl+

315

SiCl^-

silicon monochloride anion

sicl-

316

SiCl⁺

silicon monochloride cation

sicl+

317

nitrogen fluoride

318

NF^-

nitrogen monofluorine anion

nf-

319

NF⁺

nitrogen monofluoirde cation

nf+

320

NCl^-

nitrogen monochloride anion

ncl-

321

NCl⁺

nitrogen monochloride cation

ncl+

322

phosphorus monofluoride

323

PF^-

phosphorus monofluoride anion

pf-

324

PF⁺

phosphorus monofluoride cation

pf+

325

PCl

phosphorus chloride

pcl

326

PCl^-

phosphorus monochloride anion

pcl-

327

PCl⁺

phosphorus monochloride cation

pcl+

328

SbF

Antimony monofluoride

sbf

329

SbCl

Antimony monochloride

sbcl

330

FO^-

flourine oxide anion

fo-

331

FO⁺

fluorine monoxide cation

fo+

332

ClO^-

chlorine monoxide anion

clo-

333

SF^-

sulfur monofluoride anion

sf-

334

SCl^-

sulfur monochloride anion

scl-

335

Iodine monoxide

336

ClF^-

clorine monofluoride anion

clf-

337

BrF^-

bromine fluoride anion

brf-

338

BrF⁺

bromine fluoride cation

brf+

339

BrCl^-

bromine chloride anion

brcl-

340

BrCl⁺

bromine chloride cation

brcl+

341

Iodine monofluoride

342

ICl

Iodine monochloride

icl

343

IBr

Iodine monobromide

ibr

344

I₂

Iodine diatomic

345

I₂⁺

Iodine diatomic cation

i2+

346

CHBr

bromomethylene

chbr

347

DOCl

Hypochlorous acid-d

docl

348

HOI

Hypoiodous acid

hoi

349

FHF

Hydrogen difluoride

fhf

350

FHF^-

Hydrogen difluoride anion

fhf-

351

NH₂F

monofluoroamine

nh2f

352

H₂F₂

Hydrogen fluoride dimer

h2f2

353

CH₃I

methyl iodide

ch3i

354

SiH₃I

Silyl Iodide

sih3i

355

Ne₂

Neon diatomic

ne2

356

C₃⁺

carbon trimer cation

c3+

357

C₃H₃

Propargyl radical

propargyl

358

C₃H₃^-

Propargyl anion

c3h3-

359

C₃H₃⁺

cyclopropenyl cation

cpr+

360

C₃H₃⁺

Propargyl cation

c3h3+

361

C₃H₅⁺

Allyl cation

allyl+

362

Zn(CH₃)₂

dimethyl zinc

dmz

363

SiH₂(CH₃)₂

dimethylsilane

dms

364

KCN

Potassium cyanide

kcn

365

CuCN

Copper cyanide

cucn

366

N₃^-

azide anion

n3-

367

HCNN

diazomethyl radical

hcnn

368

CH₂N₂

diazirine

ch2n2

369

CH₂NN

diazomethane

ch2nn

370

CH₃CN⁺

Acetonitrile cation

ch3cn+

371

CH₃NC

methyl isocyanide

ch3nc

372

NHCHNH₂

aminomethanimine

cn2h4

373

C₂H₅N

Aziridine

c2h5n

374

CH₂CHNH₂

aminoethene

375

CH₂NCH₃

N-methylmethanimine

nmm

376

NH₂BHNH₂

diaminoborane

nh2bhnh2

377

CH₃NHCH₃

Dimethylamine

ch3nhch3

378

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

379

Li₂O⁺

dilithium oxide cation

li2o+

380

CNO^-

fulminate

cno-

381

NCO^-

cyanate

nco-

382

SCN

thiocyanato radical

scn

383

SCN^-

thiocyanide anion

scn-

384

BO₂

Boron dioxide

bo2

385

BO₂^-

Boron dioxide anion

bo2-

386

BO₂⁺

Boron dioxide cation

bo2+

387

N₂O⁺

Nitrous oxide cation

n2o+

388

CO₂^-

Carbon dioxide anion

co2-

389

OCS⁺

Carbonyl sulfide cation

cos+

390

SiO₂

silicon dioxide

sio2

391

CS₂⁺

Carbon disulfide cation

cs2+

392

SCTe

Carbon sulfide Telluride

scte

393

NO₂^-

Nitrogen dioxide anion

no2-

394

PO₂

Phosphorus dioxide

po2

395

PO₂^-

Phosphorus dioxide anion

po2-

396

PO₂⁺

Phosphorus dioxide cation

po2+

397

O₃^-

Ozone anion

o3-

398

O₃⁺

Ozone cation

o3+

399

SO₂^-

Sulfur dioxide anion

so2-

400

SO₂⁺

Sulfur dioxide cation

so2+

401

S₃^-

Sulfur trimer anion

s3-

402

TeO₂

Tellurium Dioxide

teo2

403

CS₂H⁺

Carbon disulfide, protonated

cs2h+

404

HNCO

Isocyanic acid

hnco

405

HOCN

cyanic acid

hocn

406

HCO₂^-

formate anion

hco2-

407

HNNO

nitrosoazane

hnno

408

HOCO⁺

Hydrocarboxyl cation

hoco+

409

HNO₂

Nitrous acid

hno2

410

HNO₂⁺

nitrous acid cation

hno2+

411

CH₂CO⁺

Ketene cation

ch2co+

412

HCCOH

ethynol

hccoh

413

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

414

CH₂O₂

Dioxirane

diox

415

CH₂CHO

Vinyloxy radical

ch2cho

416

CH₃CO

Acetyl radical

ch3co

417

CH₃CO^-

Acetyl anion

ch3co-

418

CH₃CO⁺

acetyl cation

ch3co+

419

CH₂OOH

CH2OOH radical

ch2ooh

420

CH₃OO

methylperoxy radical

ch3oo

421

CH₃OO^-

methylperoxy anion

ch3oo-

422

CH₃OO⁺

methylperoxy cation

ch3oo+

423

CH₂CHOH

ethenol

ch2choh

424

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

425

CH₃OOH

Methyl peroxide

ch3ooh

426

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

427

CH₃CH₂O

Ethoxy radical

ethoxy

428

CH₃OCH₂

methoxymethyl radical

ch3och2

429

ZnF₂

Zinc difluoride

znf2

430

FCN

Cyanogen fluoride

fcn

431

ClCN

chlorocyanogen

clcn

432

ICN

Cyanogen iodide

icn

433

MgCl₂

Magnesium dichloride

mgcl2

434

CaCl₂

Calcium Chloride

cacl2

435

ZnCl₂

Zinc dichloride

zncl2

436

CaBr₂

Calcium dibromide

cabr2

437

CaF₂

Calcium difluoride

caf2

438

BrNO

Nitrosyl bromide

brno

439

INO

Nitrosyl iodide

ino

440

CF₂^-

Difluoromethylene anion

cf2-

441

CF₂⁺

Difluoromethylene cation

cf2+

442

CCl₂

dichloromethylene

ccl2

443

CCl₂^-

dichloromethylene anion

ccl2-

444

CCl₂⁺

dichloromethylene cation

ccl2+

445

SiCl₂

Dichlorosilylene

sicl2

446

FOO

Dioxygen monofluoride radical

foo

447

ClOO

chloroperoxy radical

cloo

448

ClOO⁺

chloroperoxy cation

cloo+

449

OClO⁺

Chlorine dioxide cation

oclo+

450

ClS₂

Sulfur chloride

cls2

451

NF₂

Difluoroamino radical

nf2

452

NF₂⁺

Difluoroamino cation

nf2+

453

F₂O

Difluorine monoxide

f2o

454

SF₂⁺

sulfur difluoride cation

sf2+

455

Cl₂O

Dichlorine monoxide

cl2o

456

BrOCl

Bromine hypochlorite

brocl

457

BrOBr

Bromine oxide

brobr

458

I₃^-

triiodide

i3-

459

HCCF⁺

fluoroacetylene cation

hccf+

460

HFCO

formyl fluoride

hfco

461

COHCl

Formyl chloride

cohcl

462

COHBr

Formyl bromide

cohbr

463

BHF₂

Difluoroborane

bhf2

464

BHCl₂

Borane, dichloro-

bhcl2

465

HOClO

Chlorous acid

hoclo

466

CH₂FCl

fluorochloromethane

ch2fcl

467

CH₂FI

fluoroiodomethane

ch2fi

468

CH₂ClI

chloroiodomethane

ch2cli

469

CH₂BrI

bromoiodomethane

ch2bri

470

CH₂I₂

Diiodomethane

ch2i2

471

CH₂CHF⁺

fluoroethene cation

ch2chf+

472

C₂H₃Cl

Ethene, chloro-

ch2chcl

473

C₂H₃Br

vinyl bromide

c2h3br

474

C₂H₃I

Vinyl iodide

c2h3i

475

CH₃OCl

methyl hypochlorite

ch3ocl

476

C₂H₅F

fluoroethane

c2h5f

477

CH₃CH₂Cl

Ethyl chloride

c2h5cl

478

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

479

C₂H₅I

Ethyl iodide

c2h5i

480

XeF₂

Xenon difluoride

xef2

481

C₄⁺

Carbon tetramer cation

c4+

482

C₂H₃CCH

1-Buten-3-yne

c2h3cch

483

H₂CCCCH₂

Butatriene

h2cccch2

484

C₄H₆

Cyclobutene

c822355

485

C₄H₆

Methylenecyclopropane

c6142730

486

CH₂CCHCH₃

1,2-Butadiene

butad12

487

CH₃CCCH₃

2-Butyne

c503173

488

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

489

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

490

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

491

B(CH₃)₃

trimethylborane

bme3

492

Al(CH₃)₃

trimethyl aluminum

tma

493

C(CH₃)₃

Tert-butyl radical

tbutyl

494

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

495

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

496

CH₃CH(CH₃)CH₃

Isobutane

isobutane

497

SiH(CH₃)₃

trimethylsilane

trimsi

498

C₂N₂⁺

Cyanogen cation

c2n2+

499

P₄

Phosphorus tetramer

500

HCCCN

Cyanoacetylene

hcccn

501

C₃H₃N

acrylonitrile

ch2chcn

502

CH₅N₃

Guanidine

guanidine

503

CH₆N₃⁺

guanidinium

ch6n3+

504

C₃H₇N

Cyclopropylamine

cpram

505

C₃H₇N

Azetidine

azet

506

C₂H₈N₂

Ethylenediamine

ethdiam

507

CH₃NHNHCH₃

dimethyl hydrazine

dmh

508

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

509

N(CH₃)₃

Trimethylamine

trimeam

510

As(CH₃)₃

trimethyl arsine

tmas

511

Li₂O₂

dilithium dioxide

li2o2

512

K₂O₂

dipotassium dioxide

k2o2

513

B₂O₂

Diboron dioxide

b2o2

514

CO₃^--

carbonate

co3--

515

NO₃

Nitrogen trioxide

no3

516

SO₃^-

Sulfur trioxide anion

so3-

517

SO₃⁺

Sulfur trioxide cation

so3+

518

TeO₃

Tellurium trioxide

teo3

519

HCO₃^-

bicarbonate anion

hco3-

520

HSO₃

Hydroxysulfonyl radical

hso3

521

C₂H₂CO

cyclopropenone

c2h2co

522

HCCCHO

2-propynal

hcccho

523

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

524

H₂CO₃

Carbonic acid

h2co3

525

H₂CS₃

thiocarbonic acid

h2cs3

526

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

527

CH₃COO^-

acetate anion

ch3coo-

528

CH₃ONO

Methyl nitrite

ch3ono

529

H₃BO₃

Boric acid

h3bo3

530

H₃CO₃⁺

carbonic acid, protonated

h3co3+

531

C₃H₄O

2-Propyn-1-ol

c107197

532

C₃H₄O

allenol

c9000071

533

C₃H₄O

Cyclopropanone

cpone

534

C₃H₄O

Methylketene

c6004440

535

NH₂CONH₂⁺

Urea cation

urea+

536

NH₂CSNH₂

Thiourea

thiourea

537

C₂H₄O₂

1,3-dioxetane

c2h4o2

538

CH₃COOH

Acetic acid

ch3cooh

539

CH₃OCHO

methyl formate

ch3ocho

540

CHOCH₂OH

hydroxy acetaldehyde

haa

541

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

542

CH₃CONH₂

Acetamide

acetamide

543

C₂H₅OO

ethylperoxy radical

c2h5oo

544

C₃H₆O

Propylene oxide

prox

545

C₃H₆S

Thietane

thietane

546

C₃H₆S

Thiirane, methyl-

methiirane

547

C₂H₆O₂

1,2-Ethanediol

ethdiol

548

CH₃OOCH₃

dimethylperoxide

dmp

549

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

550

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

551

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

552

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

553

C₃H₇SH

1-Propanethiol

prsh

554

CH₃CHSHCH₃

2-Propanethiol

isoprsh

555

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

556

Na₂F₂

Sodium Fluoride Dimer

na2f2

557

Na₂Cl₂

Disodium dichloride

na2cl2

558

C₂F₂

difluoroacetylene

c2f2

559

C₂Cl₂

dichloroacetylene

c2cl2

560

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

561

ClNO₂

Nitryl chloride

clno2

562

BrONO

Bromine nitrite

brono

563

N₂F₂

(Z)-Difluorodiazene

n2f2_z

564

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

565

COFCl

Carbonic chloride fluoride

cofcl

566

CCl₂O

Phosgene

cl2co

567

COBr₂

Carbonic dibromide

cobr2

568

BF₃^-

Borane, trifluoro- anion

bf3-

569

AlF₂Cl

Aluminum chloride difluoride

alclf2

570

AlFCl₂

Aluminum dichloride fluoride

alcl2f

571

AlCl₃

Aluminum trichloride

alcl3

572

AlBr₃

Aluminum Bromide

albr3

573

ClO₃

Chlorine trioxide

clo3

574

ClO₃^-

chlorate anion

clo3-

575

BrO₃^-

Bromate anion

bro3-

576

CF₃

Trifluoromethyl radical

cf3

577

CCl₃

Trichloromethyl radical

ccl3

578

CCl₃^-

Trichloromethyl anion

ccl3-

579

CCl₃⁺

Trichloromethyl cation

ccl3+

580

SiCl₃

trichlorosilyl radical

sicl3

581

SiCl₃⁺

trichlorosilyl cation

sicl3+

582

FOOF

Perfluoroperoxide

foof

583

FSSF

Difluorodisulfane

fssf

584

S₂F₂

Thio-thionyl fluoride

s2f2

585

SOCl₂

thionyl chloride

socl2

586

SeOCl₂

selenium oxychloride

seocl2

587

NF₃^-

Nitrogen trifluoride anion

nf3-

588

NF₃⁺

Nitrogen trifluoride cation

nf3+

589

PF₃

Phosphorus trifluoride

pf3

590

AsF₃

Arsenic trifluoride

asf3

591

PCl₃

Phosphorus trichloride

pcl3

592

SbF₃

Antimony Trifluoride

sbf3

593

SbCl₃

Antimony Trichloride

sbcl3

594

AsBr₃

Arsenic tribromide

asbr3

595

NI₃

Nitrogen triiodide

ni3

596

PI₃

Phosphorus triiodide

pi3

597

ClSSCl

Disulfur dichloride

s2cl2

598

BrF₃

Bromine trifluoride

brf3

599

IF₃

iodone trifluoride

if3

600

CHF₂Cl

difluorochloromethane

chf2cl

601

CHFCl₂

fluorodichloromethane

chfcl2

602

SiHCl₃

Trichlorosilane

sihcl3

603

CHF₂I

difluoroiodomethane

chf2i

604

CHFClI

fluorochloroiodomethane

chfcli

605

CHCl₂I

dichloroiodomethane

chcl2i

606

CHClBr₂

Methane, dibromochloro-

chclbr2

607

CHBr₃

bromoform

chbr3

608

CHI₃

Iodoform

chi3

609

C₂H₂F₂

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

c2h2f2e

610

C₂H₂F₂

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

c2h2f2z

611

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

612

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

613

CHClCHCl

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

chclchcle

614

CHClCHCl

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

chclchclz

615

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

616

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

617

CH₃COF

Acetyl fluoride

ch3cof

618

CH₂ClCHO

chloroacetaldehyde

ch2clcho

619

CH₃COCl

Acetyl Chloride

ch3cocl

620

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

621

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

622

CH₂CFCH₃

2-fluoropropene

2fpro

623

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

624

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

625

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

626

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

627

CH₃CH₂CH₂Br

n-propyl bromide

prbr

628

CH₃CHBrCH₃

i-propyl bromide

iprbr

629

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

630

C₅H₅

cyclopentadienyl radical

c5h5

631

C₅H₅^-

cylopentadienyl anion

c5h5-

632

C₅H₆

1,3-Cyclopentadiene

c542927

633

C₅H₆

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

c78808

634

C₅H₆

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

c2004695

635

C₅H₆

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

c1574409

636

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

637

C₅H₆

Cyclopropylacetylene

c6746947

638

C₅H₇

1,3-pentadienyl radical

pdyl

639

C₅H₇

cyclopentenyl radical

cpyl

640

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

641

C₅H₈

1,2-Pentadiene

c591957

642

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

643

C₅H₈

1,3-Pentadiene, (E)-

c2004708

644

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

645

C₅H₈

1,4-Pentadiene

c591935

646

C₅H₈

1-pentyne

a1pentyne

647

C₅H₈

2,3-Pentadiene

c591968

648

C₅H₈

Cyclobutane, methylene-

c1120565

649

C₅H₈

Cyclopentene

c142290

650

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

651

C₅H₁₀

1-Butene, 2-methyl-

c563462

652

C₅H₁₀

2-Butene, 2-methyl-

c513359

653

C₅H₁₀

2-Pentene, (E)-

c646048

654

C₅H₁₀

2-Pentene, (Z)-

c627203

655

C₅H₁₀

Cyclopentane

c287923

656

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

657

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

658

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

659

C₅H₁₂

Butane, 2-methyl-

buta2

660

C₅H₁₂

Pentane

pentane

661

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

662

Si(CH₃)₄

tetramethylsilane

tms

663

N₂O₃

Dinitrogen trioxide

n2o3

664

C₃H₂N₂

Malononitrile

c3h2n2

665

C₂H₃N₃

1H-1,2,4-Triazole

c288880

666

C₃H₄N₂

1H-Pyrazole

1hpyraz

667

C₄H₅N

(E)-2-Butenenitrile

c627269

668

C₄H₅N

(Z)-2-Butenenitrile

c1190767

669

C₄H₅N

2H-pyrrole

pyrrole2

670

C₄H₅N

3H-pyrrole

pyrrole3

671

C₄H₅N

Cyclopropanecarbonitrile

c5500210

672

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

673

C₃H₆N₂

3-Aminopropionitrile

c151188

674

C₅H₈

Bicyclo[2.1.0]pentane

c185944

675

C₅H₈

Spiropentane

c157404

676

C₄H₉N

Cyclobutylamine

cbam

677

C₄H₉N

Pyrrolidine

pyrrolidine

678

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

679

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

680

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

681

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

682

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

683

C₃O₂⁺

Carbon suboxide cation

c3o2+

684

CaCO₃

Calcium Carbonate

caco3

685

PO₄^---

phosphate

po4---

686

SO₄^--

sulfate

so4--

687

HSO₄^-

bisulfate anion

hso4-

688

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

689

CHOCOOH

oxo acetic acid

oaa

690

H₂SO₄

Sulfuric acid

h2so4

691

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

692

CH₃NO₃

Methyl nitrate

ch3no3

693

H₃PO₄

Phosphoric Acid

h3po4

694

C₄H₄O⁺

Furan cation

furan+

695

C₄H₄S

Thiophene

furans

696

C₃H₄O₂

β–Propiolactone

beta

697

C₃H₄O₂

2-Propenoic acid

propenoic2

698

C₃H₄O₂

propanedial

699

C₃H₄O₂

propenalol

700

C₂H₄O₃

trioxolane124

triox

701

HOCH₂COOH

Hydroxyacetic acid

hac

702

CH₂CHCONH₂

Acrylamide

c79061

703

CH₅N₃S

Hydrazinecarbothioamide

c79196

704

H₂NCH₂COOH

Glycine

glycine

705

C₄H₆O

cis-2-butenal

butenal2c

706

C₄H₆O

Cyclobutanone

cbutone

707

C₄H₆O

Furan, 2,3-dihydro-

furan23h

708

C₄H₆O

Furan, 2,5-dihydro-

furan25h

709

CH₂CHOCHCH₂

Vinyl ether

vinylether

710

CHOCHCHCH₃

2-Butenal

butenal2

711

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

712

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

713

C₂H₆N₂O

Urea, methyl-

c598505

714

C₃H₆O₂

1,3-Dioxolane

dioxolane

715

CH₃COOCH₃

methyl acetate

aame

716

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

717

C₃H₇NO

dimethylformamide

dmf

718

C₃H₇NO

Propanamide

propanam

719

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

720

C₄H₈O

Cyclobutanol

c2919235

721

C₄H₈O

Furan, tetrahydro-

thf

722

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

723

CH₃COCH₂CH₃

2-Butanone

buta2one

724

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

725

CHOCH₂CH₂CH₃

Butanal

butanal

726

C₃H₈O₂

1,3-Propanediol

c504632

727

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

728

C₃H₈O₂

Methane, dimethoxy-

c109875

729

C₃H₈O₂

Propylene glycol

c57556

730

C₃H₈S₂

1,3-Propanedithiol

c109808

731

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

732

C₄H₁₀O

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

butanol2

733

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

734

C₄H₁₀O

Propane, 2-methoxy-

c598538

735

C₄H₁₀O⁺

1-Butanol cation

butanol1+

736

C₂H₅SC₂H₅

Diethyl sulfide

etset

737

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

738

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

739

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

740

FNO₃

Fluorine nitrate

fno3

741

ClONO₂

Chlorine nitrate

clono2

742

TiCl₄

Titanium tetrachloride

ticl4

743

ClO₄^-

perchlorate anion

clo4-

744

BF₄^-

tetrafluoroboron anion

bf4-

745

ClFO₃

Perchloryl fluoride

clfo3

746

SO₂F₂

Sulfuryl fluoride

so2f2

747

SO₂Cl₂

Sulfuryl chloride

so2cl2

748

F₃NO

Nitrogen trifluoride oxide

f3no

749

F₃PO

Phosphoryl fluoride

pf3o

750

Cl₃PO

Phosphoryl chloride

pcl3o

751

CF₄

Carbon tetrafluoride

cf4

752

SiF₄

Silicon tetrafluoride

sif4

753

CFCl₃

Trichloromonofluoromethane

cfcl3

754

CCl₄⁺

Carbon tetrachloride cation

ccl4+

755

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

756

SiCl₄

Silane, tetrachloro-

sicl4

757

CF₃I

trifluoroiodomethane

cf3i

758

CBrCl₃

Methane, bromotrichloro-

cbrcl3

759

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

760

GeCl₄

Germanium Tetrachloride

gecl4

761

CCl₃I

trichloroiodomethane

ccl3i

762

CFClBrI

fluorochlorobromoiodomethane

cfclbri

763

CF₂I₂

difluorodiiodomethane

cf2i2

764

CBr₄

Carbon tetrabromide

cbr4

765

CCl₂I₂

dichlorodiiodomethane

ccl2i2

766

CBr₃I

tribromoiododmethane

cbr3i

767

CI₄

tetraiodomethane

ci4

768

SiI₄

silicon tetraiodide

sii4

769

C₂HF₃

Trifluoroethylene

c2hf3

770

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

771

CHClCCl₂

Trichloroethylene

chclccl2

772

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

773

HClO₄

perchloric acid

hclo4

774

HSO₃F

Fluorosulfonic acid

hso3f

775

CHClCCHCl

1,3-dichloroallene

chclcchcl

776

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

777

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

778

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

779

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

780

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

781

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

782

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

783

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

784

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

785

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

786

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

787

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

788

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

789

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

790

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

791

CH₃CClCHCH₃

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

bute2cl2e

792

CH₃CClCHCH₃

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

bute2cl2z

793

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

794

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

795

C₄H₉F

1-fluorobutane

butaf1

796

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

797

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

798

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

799

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

800

XeF₄

Xenon tetrafluoride

xef4

801

C₆H₄

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

c6h4e

802

C₆H₄

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

c6h4z

803

C₆H₄

Benzyne

benzyne

804

C₆H₅

phenyl

805

C₆H₆

2,4-Hexadiyne

hexadiyne

806

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

807

C₆H₆⁺

Benzene cation

c6h6+

808

C₆H₈

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

c821078

809

C₆H₈

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

hexatri135

810

C₆H₈

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

hetr234c

811

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

812

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

813

C₆H₈

3-Methylenecyclopentene

c930267

814

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

815

C₆H₈

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

c30830207

816

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

817

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

818

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

819

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

820

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

821

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

822

C₆H₁₀

1-Hexyne

hexyne1

823

C₆H₁₀

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

hexdi24ee

824

C₆H₁₀

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

hexdi24ez

825

C₆H₁₀

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

hexdi24zz

826

C₆H₁₀

2-Hexyne

c764352

827

C₆H₁₀

cyclohexene

828

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

829

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

830

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

831

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

832

C₆H₁₂

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

dmcb12t

833

C₆H₁₂

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

dmcb13t

834

C₆H₁₂

(E)-2-Hexene

e2hexene

835

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

836

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

837

C₆H₁₂

(Z)-hex-2-ene

z2hexene

838

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

839

C₆H₁₂

3-methylenepentane

c760214

840

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

841

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

842

C₆H₁₂

Cyclohexane

cyclohexane

843

C₆H₁₂

Cyclopentane, methyl-

c96377

844

C₆H₁₂

Ethylcyclobutane

c4806615

845

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

846

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

847

C₆H₁₄

Hexane

hexane

848

C₆H₁₄

Pentane, 2-methyl-

penta2

849

C₆H₁₄

Pentane, 3-methyl-

penta3

850

C₄N₂

2-Butynedinitrile

c4n2

851

C₂H₂N₄

sym-tetrazine

ttz

852

C₃H₃N₃

1,3,5-Triazine

triazine135

853

CH₃N₅

5-Aminotetrazole

c4418615

854

C₄H₄N₂

1,3-Diazine

diazine13

855

C₄H₄N₂

Pyrazine

pyrazine

856

C₄H₄N₂

Pyridazine

pyridazine

857

C₄H₄N₂

Succinonitrile

c110612

858

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

859

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

860

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

861

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

862

C₅H₅N

E-2,4-pentadienenitrile

bdcn

863

C₅H₅N

Pyridine

pyridine

864

B₃N₃H₆

borazine

865

C₆H₆

Fulvene

fulvene

866

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

867

C₅H₇N

(E)-2-Pentenenitrile

c26294984

868

C₅H₇N

(E)-3-Pentenenitrile

c16529661

869

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

870

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

871

C₅H₇N

Cyclobutanecarbonitrile

c4426113

872

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

873

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

874

C₅H₉N

Pentanenitrile

c110598

875

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

876

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

877

C₅H₁₁N

Cyclopentanamine

cypentam

878

C₅H₁₁N

Piperidine

piper

879

C₄H₁₂N₂

1,2-Butanediamine

c4426486

880

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

881

Li₂CO₃

Lithium Carbonate

li2co3

882

C₂O₄^--

oxalate anion

c2o4

883

C₂H₃NO₃

Oxamic acid

oxamic

884

C₄H₄O₂

2(5H)-Furanone

furanone

885

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

886

C₂H₄N₂O₂

Oxalamide

oxalamide

887

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

888

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

889

C₄H₅NO

3-Methylisoxazole

isox3m

890

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

891

C₄H₅NS

4-Methylthiazole

c693958

892

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

893

C₅H₆O

2-methylfuran

furan2m

894

C₅H₆O

3-Methylfuran

furan3m

895

C₅H₆S

Thiophene, 2-methyl-

c554143

896

C₅H₆S

Thiophene, 3-methyl-

c616444

897

C₄H₆O₂

2,3-Butanedione

c431038

898

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

899

C₄H₆O₂

Crotonic Acid

crot

900

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

901

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

902

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

903

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

904

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

905

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

906

C₄H₆OS

Vinyl sulfoxide

c1115157

907

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

908

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

909

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

910

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

911

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

912

C₄H₇NO

2-Pyrrolidinone

c616455

913

C₄H₇NO

Methacrylamide

c79390

914

C₄H₇NO

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

c1120645

915

C₃H₇ONO

Propyl nitrite

prono

916

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

917

CH₃CH(NH₂)COOH

Alanine

alanine

918

CH₃NHCH₂COOH

Sarcosine

sarcosine

919

NH₂CH₂CH₂COOH

β–alanine

betaalanine

920

NH₂COOC₂H₅

Urethane

urethane

921

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

922

C₅H₈O

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

c1487156

923

C₅H₈O

Methyl cyclopropyl ketone

c765435

924

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

925

NH₂CONHC₂H₅

Urea, ethyl-

c625525

926

C₄H₈O₂

1,3-Dioxane

dioxan13

927

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

928

C₄H₈O₂

1,4-Dioxane

dioxan14

929

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

930

C₄H₈OS

s-Ethyl thioacetate

c625605

931

C₃H₈O₃

1,2,3-Propanetriol

glycerin

932

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

933

C₄H₉NO

Butanamide

c541355

934

C₄H₉NO

Propanamide, 2-methyl-

c563837

935

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

936

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

937

C₅H₁₀O

2-Pentanone

mpk

938

C₅H₁₀O

Cyclopentanol

c96413

939

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

940

C₅H₁₀O

Pentanal

pal

941

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

942

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

943

C₅H₁₀S

Cyclopentanethiol

c1679078

944

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

945

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

946

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

947

C₄H₁₀O₂

1,3-Butanediol

budiol13

948

C₄H₁₀O₂

1,4-Butanediol

budiol14

949

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

950

C₄H₁₀OS

Diethyl sulfoxide

c70291

951

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

952

C₄H₁₁NO

Diethylhydroxylamine

c3710847

953

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

954

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

955

C₅H₁₂O

1-Pentanol

pentanol1

956

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

957

C₅H₁₂O

2-Pentanol

peol2

958

C₅H₁₂O

3-Pentanol

pentan3ol

959

C₅H₁₂O

Butane, 1-methoxy-

meobu

960

C₅H₁₂O

Propane, 1-ethoxy-

proet

961

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

962

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

963

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

964

C₅H₁₂S

1-Pentanethiol

c110667

965

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

966

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

967

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

968

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

969

C₅H₁₂S

Ethyl propyl sulfide

c4110503

970

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

971

C₅H₁₂S

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

c6163640

972

CF₃CN

Acetonitrile, trifluoro-

cf3cn

973

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

974

B₂F₄

Diboron tetrafluoride

b2f4

975

B₂Cl₄

Diboron tetrachloride

b2cl4

976

C₂F₄

Tetrafluoroethylene

c2f4

977

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

978

C₂FCl₃

fluorotrichloroethene

c2fcl3

979

C₂Cl₄

Tetrachloroethylene

c2cl4

980

AsF₅

Arsenic pentafluoride

asf5

981

PCl₅

Phosphorus pentachloride

pcl5

982

SF₅

Sulfur pentafluoride

sf5

983

SbCl₅

Antimony pentachloride

sbcl5

984

BrF₅

bromine pentafluoride

brf5

985

ClF₅

chlorinepentafluoride

clf5

986

IF₅

pentafluoroiodine

if5

987

CF₃CHO

trifluoroacetaldehyde

cf3cho

988

CCl₃CHO

trichloroacetaldehyde

ccl3cho

989

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

990

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

991

CF₃COOH

trifluoroacetic acid

cf3cooh

992

C₄H₃ClO

Furan, 2-chloro

fur2cl

993

C₄H₃ClO

Furan,3-chloro

fur3cl

994

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

995

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

996

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

997

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

998

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

999

C₄H₈Cl₂

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

c2211678

1000

C₄H₈Cl₂

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

c4028562

1001

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1002

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1003

C₆H₅CH₂

benzyl radical

benzyl

1004

C₆H₅CH₃

toluene

1005

C₇H₈

cycloheptatriene

cht

1006

C₇H₈

Norbornadiene

norbor

1007

C₇H₈

Quadricyclane

qucy

1008

C₇H₁₂

Norbornane

nor

1009

C₇H₁₆

2-methylhexane

2mhex

1010

C₇H₁₆

3-methylhexane

hex3m

1011

C₇H₁₆

heptane

1012

C₆H₇N

2-Methylpyridine

1013

C₆H₅NH₂

aniline

1014

C₆H₁₃N

2-Methylpiperidine

pip2m

1015

C₆H₁₃N

cyclohexanamine

cham

1016

C₆H₁₅N

triethylamine

tea

1017

N₂O₅

Dinitrogen pentoxide

n2o5

1018

C₄H₂O₃

Maleic Anhydride

malan

1019

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1020

C₆H₅O

phenoxy radical

phenoxy

1021

C₅H₅NO

2(1H)-Pyridinone

c72762006

1022

C₅H₅NO

2(3H)-Pyridinone

c9000048

1023

C₅H₅NO

2(5H)-Pyridinone

c9000037

1024

C₅H₅NO

2-Pyridinol

c109104

1025

C₅H₅NO

3(2H)-Pyridinone

c9000004

1026

C₅H₅NO

3(4H)-Pyridinone

c9000026

1027

C₅H₅NO

3(6H)-Pyridinone

c9000015

1028

C₅H₅NO

3-Pyridinol

c109002

1029

C₅H₅NO

4(1H)-Pryidinone

c9000060

1030

C₅H₅NO

4(3H)-Pryidinone

c9000059

1031

C₅H₅NO

4-Pyridinol

c626642

1032

C₆H₅OH

phenol

1033

C₆H₆O

2,4-Cyclohexadienone

c24599573

1034

C₆H₅SH

Benzenethiol

phsh

1035

HO₂CCHNH₂CH₂OH

Serine

serine

1036

C₄H₈O₂S

Sulfolane

sulfolane

1037

CH(C₂H₃)₃

trivinyl methane

tvm

1038

C₆H₁₀O

cyclohexanone

chexo

1039

C₆H₁₂O

hexanal

c6h12o

1040

C₃H₇OC₃H₇

di-n-propyl ether

propr

1041

CF₃COF

trifluoroacetyl fluoride

cf3cof

1042

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1043

SeF₆

Selenium hexafluoride

sef6

1044

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1045

CF₃CHCl₂

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

cf3chcl2

1046

CHCl₂CClF₂

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

chcl2cclf2

1047

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1048

C₆H₅F

Fluorobenzene

bzf

1049

C₆H₅Cl

chlorobenzene

bzcl

1050

C₆H₅Br

bromobenzene

bzbr

1051

C₆H₅CCH

phenylacetylene

phac

1052

C₈H₆

benzocyclobutadiene

bcbd

1053

C₈H₆

Pentalene

pentalene

1054

C₆H₅CHCH₂

Styrene

styrene

1055

C₈H₈

cyclooctatetraene

cot

1056

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1057

CH₃C₆H₄CH₃

meta-xylene

mxylene

1058

CH₃C₆H₄CH₃

paraxylene

pxylene

1059

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1060

C₈H₁₆

cyclooctane

cyclooct

1061

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1062

C₈H₁₈

Octane

c8h18

1063

C₆H₅CN

phenyl cyanide

phcn

1064

C₆H₁₂N₂

Triethylenediamine

ted

1065

C₄O₄^--

squarate dianion

c4o4--

1066

S₈

Octasulfur

1067

C₆H₄O₂

parabenzoquinone

pbq

1068

C₄H₄N₂O₂

Uracil

uracil

1069

C₆H₅OCH₃

Anisole

anisole

1070

C₆H₁₂O₂

Methyl pivalate

c598981

1071

C₆H₁₂O₂

Hexanoic acid

hexa

1072

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1073

CF₂ClCF₂Cl

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

cf2clcf2cl

1074

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1075

CF₂ClCFCl₂

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

cf2clcfcl2

1076

CF₃CCl₃

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

cf3ccl3

1077

C₂F₆

hexafluoroethane

c2f6

1078

IF₇

Iodine heptafluoride

if7

1079

C₆H₄F₂

metadifluorobenzene

mdfb

1080

C₆H₄F₂

orthodifluorobenzene

odfb

1081

C₉H₈

Indene

indene

1082

C₉H₈

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

snt

1083

C₉H₂₀

Nonane

nonane

1084

C₅H₄N₄

purine

1085

C₈H₇N

Indole

indole

1086

C₆H₅NO₂

Nitrobenzene

c6h5no2

1087

C₆H₅COOH

benzoic acid

benzo

1088

CH₃COC₆H₅

acetophenone

acph

1089

C₃Cl₃N₃

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

c3cl3n3

1090

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1091

C₈H₁₈O

1-Octanol

octanol

1092

C₁₀H₁₆

adamantane

1093

C₆N₄

Tetracyanoethylene

tcne

1094

C₆N₄^-

tetracyanoethylene anion

tcne-

1095

C₄F₆

perfluorobutadiene

c4f6

1096

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1097

C₃F₈

perfluoropropane

c3f8

1098

Fe(CO)₅

Iron pentacarbonyl

ipc

1099

Fe(C₅H₅)₂

ferrocene

fecp2

1100

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1101

C₁₂H₈

Acenaphthylene

acenaph

1102

C₁₂H₁₀

biphenyl

1103

C₁₂H₁₀

Heptalene

heptalene

1104

C₆H₁₂O₆

Inositol

inositol

1105

C₆F₆

hexafluorobenzene

c6f6

1106

C₁₄H₁₀

Anthracene

anth

1107

C₁₄H₁₀

Phenanthrene

phenanthrene

1108

C₁₂H₁₀N₂

azobenzene

1109

C₁₆H₁₀

Pyrene

pyrene

1110

C₁₈H₁₂

Tetracene

tetracene

1111

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