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 TPSSh /TZVP

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	K	Potassium atom	²S	K_h
13	LiH⁺	lithium hydride cation	²Σ	C_∞v
14	KH	Potassium hydride	¹Σ	C_∞v
15	BeH	beryllium monohydride	²Σ	C_∞v
16	MgH	magnesium monohydride	²Σ	C_∞v
17	TiH	Titanium monohydride	⁴Φ	C_∞v
18	ZnH⁺	Zinc, protonated
19	BeH₂⁺	Beryllium dihydride cation
20	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
21	Al	Aluminum atom	²P	K_h
22	Al^-	Aluminum atom anion	³P	K_h
23	Al⁺	Aluminum atom cation	¹S	K_h
24	Sc	Scandium atom	²D	K_h
25	Sc⁺	Scandium cation	³D	K_h
26	Ga	Gallium atom	²P
27	Ga^-	Gallium atom anion	³P	O_h
28	Ga⁺	Gallium atom cation	¹S
29	BH	Boron monohydride	¹Σ	C_∞v
30	BH	Boron monohydride	³Π	C_∞v
31	ScH	Scandium monohydride	¹Σ	C_∞v
32	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
33	GaH	Gallium monohydride	¹Σ	C_∞v
34	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
35	BH₂^-	boron dihydride anion	¹A₁	C_2v
36	BH₃⁺	boron trihydride cation	²B₂	C_2v
37	BH₃⁺	boron trihydride cation		C_2v
38	AlH₃	aluminum trihydride	¹A₁^'	D_3h
39	AlH₃^-	aluminum trihydride anion		C_3v
40	ScH₃	Scandium trihydride	¹A₁^'	D_3h
41	ScH₃	Scandium trihydride	¹A₁	C_3v
42	BH₄	borohydride	²B₂	C_2v
43	BH₄^-	borohydride anion	¹A₁	T_d
44	C	Carbon atom	³P₀	K_h
45	C^-	Carbon atom anion	²D	K_h
46	Si^-	Silicon atom anion	⁴S	K_h
47	Ge	Germanium atom	³P	K_h
48	Ge^-	Germanium anion	⁴S	K_h
49	Ge⁺	Germanium cation	²P	K_h
50	CH	Methylidyne	²Π_1/2	C_∞v
51	SiH	Silylidyne	²Π	C_∞v
52	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
53	GeH	germylidene	²Π	C_∞v
54	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
55	CH₂	Methylene	³B₁	C_2v
56	CH₂	Methylene	³Σ_G	D_∞h
57	CH₂	Methylene	¹A₁	C_2v
58	CH₂^-	methylene anion	²B₁	C_2v
59	CH₂⁺	methylene cation	²A₁	C_2v
60	CH₂⁺	methylene cation	²Π	D_∞h
61	SiH₂	silicon dihydride	¹A₁	C_2v
62	SiH₂	silicon dihydride	³B₁	C_2v
63	GeH₂	germylene	¹A₁	C_2v
64	CH₃	Methyl radical	²A₁	D_3h
65	CH₃^-	methyl anion	¹A₁	C_3v
66	CH₃⁺	methyl cation	¹A₁^'	D_3h
67	SiH₃	Silyl radical	²A₁	C_3v
68	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
69	GeH₃	Germyl radical	²A₁	C_3v
70	GeH₃⁺	germyl cation	¹A₁^'	D_3h
71	CH₄	Methane	¹A₁	T_d
72	CH₄^-	Methane anion	²A₁	T_d
73	SiH₂D₂	silane-d2
74	SiH₄	Silane	¹A₁	T_d
75	GeH₄	Germane	¹A₁	T_d
76	SiH₅⁺	Silane, protonated
77	N	Nitrogen atom	⁴S	K_h
78	P	Phosphorus atom	⁴S	K_h
79	V	Vanadium atom	⁴F	K_h
80	V⁺	Vanadium atom cation	⁵D	K_h
81	As	Arsenic atomic	⁴S	K_h
82	As^-	Arsenic anion	³P	K_h
83	As⁺	Arsenic cation	³P	K_h
84	PH	phosphorus monohydride	³Σ^-	C_∞v
85	AsH	Arsenic monohydride	³Σ	C_∞v
86	NH₂	Amino radical	²B₁	C_2v
87	NH₂⁺	Amino cation	³B₁	C_2v
88	NH₂⁺	Amino cation	¹A₁	C_2v
89	NH₃	Ammonia	¹A₁	C_3v
90	NH₃^-	Ammonia anion	²A₁	C_3v
91	NH₃⁺	ammonia cation	²A₂^"	D_3h
92	PH₃	Phosphine	¹A₁	C_3v
93	PH₃⁺	Phosphine cation	²A₁	C_3v
94	AsH₃	Arsine	¹A₁	C_3v
95	AsH₃⁺	Arsine cation	²A₁	C_3v
96	AsH₄⁺	Arsonium
97	NH₄	Ammonium radical
98	NH₄⁺	ammonium cation	¹A₁	T_d
99	PH₄	Phosphoranyl radical
100	PH₄⁺	phosphonium cation
101	O	Oxygen atom	³S	K_h
102	S	Sulfur atom	³P	K_h
103	S	Sulfur atom
104	S^-	Sulfur atom anion	²P	K_h
105	S⁺	Sulfur atom cation	⁴S	K_h
106	Se	Selenium atom	³P	K_h
107	Se^-	Selenium atom anion	²P	K_h
108	Se⁺	Selenium atom cation	⁴S	K_h
109	OH	Hydroxyl radical	²Π	C_∞v
110	OH^-	hydroxide anion	¹Σ	C_∞v
111	OH⁺	hydoxyl cation	³Σ	C_∞v
112	HS	Mercapto radical	²Π	C_∞v
113	HS^-	mercapto anion	¹Σ	C_∞v
114	HS⁺	sulfur monohydride cation	³Σ	C_∞v
115	CrH	Chromium hydride	⁶Σ	C_∞v
116	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
117	HSe	Selenium monohydride	²Π	C_∞v
118	HSe^-	selenium monohydride anion	¹Σ	C_∞v
119	HSe⁺	selenium monohydride cation	³Σ	C_∞v
120	H₂O	Water	¹A₁	C_2v
121	H₂O^-	water anion	²A₁	C_2v
122	H₂O^-	water anion	²A^'	C_s
123	H₂O⁺	water cation	²B₁	C_2v
124	HDO	Water-d1	¹A₁	C_2v
125	H₂S	Hydrogen sulfide	¹A₁	C_2v
126	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
127	H₂Se	Hydrogen selenide	¹A₁	C_2v
128	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
129	H₃O⁺	hydronium cation	¹A₁	C_3v
130	H₃S⁺	Sulfonium cation	¹A₁	C_3v
131	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
132	F	Fluorine atom	²P	K_h
133	F^-	Fluorine atom anion	¹S	K_h
134	F⁺	Fluorine atom cation	³S	K_h
135	F⁺	Fluorine atom cation	¹D	K_h
136	Cl	Chlorine atom	²P	K_h
137	Cl^-	Chlorine atom anion	¹S	K_h
138	Cl⁺	Chlorine atom cation	³P	K_h
139	Cl⁺	Chlorine atom cation	¹D	K_h
140	Br	Bromine atom	²P	K_h
141	Br^-	Bromine atom anion	¹S	K_h
142	Br⁺	Bromine atom cation	³P	K_h
143	HF	Hydrogen fluoride	¹Σ	C_∞v
144	HF^-	hydrogen fluoride anion	²Σ	C_∞v
145	HF⁺	hydrogen fluoride cation	²Π	C_∞v
146	HCl	Hydrogen chloride	¹Σ	C_∞v
147	HCl^-	hydrogen chloride anion	²Σ	C_∞v
148	HCl⁺	hydrogen chloride cation	²Π	C_∞v
149	HBr	hydrogen bromide	¹Σ	C_∞v
150	HBr^-	hydrogen bromide anion	²Σ	C_∞v
151	HBr⁺	hydrogen bromide cation	²Π	C_∞v
152	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
153	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
154	Ne	Neon atom	¹S	K_h
155	Ne	Neon atom
156	Kr	Krypton atom	¹S	K_h
157	Kr⁺	Krypton cation	²P	K_h
158	HeLi⁺	Helium Lithium cation
159	NeH	neon hydrogen	²Σ	C_∞v
160	ArH⁺	Argon hydride cation	¹Σ	C_∞v
161	KrH⁺	Protonated Krypton	¹Σ	C_∞v
162	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
163	NaLi	lithium sodium	¹Σ	C_∞v
164	Na₂	Sodium diatomic	¹Σ_g	D_∞h
165	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
166	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
167	NaK⁺	Sodium Potassium diatomic cation		1
168	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
169	Be₂	Beryllium diatomic	³Π_g	D_∞h
170	BeMg	Beryllium Magnesium	¹Σ	C_∞v
171	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
172	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
173	LiB	Lithium boride	³Π	C_∞v
174	LiAl	Lithium Aluminum
175	NaAl	Sodium aluminum	¹Σ	C_∞v
176	BeB	Beryllium monoboride	²Π	C_∞v
177	B₂	Boron diatomic	³Σ_g	D_∞h
178	B₂	Boron diatomic	¹Σ_g	D_∞h
179	B₂	Boron diatomic	⁵Σ_u	D_∞h
180	B₂⁺	Boron diatomic cation	²Π	D_∞h
181	BAl	Boron Aluminum	³Σ	C_∞v
182	BGa	Boron Gallium	³Σ	C_∞v
183	AlGa	Aluminum Gallium	³Σ	C_∞v
184	AlGa	Aluminum Gallium	¹Σ	C_∞v
185	Ga₂	Gallium diatomic	³P_iu
186	HBBH	Diborane(2)	³Σ_G	D_∞h
187	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
188	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
189	B₂H₆	Diborane	¹A_g	D_2h
190	B₂H₆⁺	Diborane cation
191	Ga₂H₆	digallane	¹A_G	D_2h
192	BeC	Beryllium Carbide	³Σ^-	C_∞v
193	BeC	Beryllium Carbide
194	CaC	Calcium monocarbide
195	AlC	Aluminum carbide	⁴Σ	C_∞v
196	BSi	Boron silicide	⁴Σ	C_∞v
197	BSi	Boron silicide	²Σ	C_∞v
198	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
199	C₂	Carbon diatomic	³Σ_g^-
200	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
201	SiC	silicon monocarbide	³Σ	C_∞v
202	SiC	silicon monocarbide	¹Σ	C_∞v
203	GeC	Germanium monocarbide	¹Σ	C_∞v
204	SiGe	Silicon Germanium
205	C₂H	Ethynyl radical	²Σ	C_∞v
206	C₂H^-	Ethynyl anion	¹Σ	C_∞v
207	C₂H₂	Acetylene	¹Σ_g	D_∞h
208	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
209	C₂H₂⁺	acetylene cation
210	H₂CC^-	vinylidene anion
211	HCCH^-	acetylene anion
212	HCCH^-	acetylene anion
213	Si₂H₂	disilyne
214	Si₂H₂	disilyne
215	Si₂H₂	disilyne
216	Si₂H₂	disilyne
217	CH₃Li	methyl lithium	¹A₁	C_3v
218	CH₂BH	methyleneborane	¹A₁	C_2v
219	C₂H₃	vinyl	²A^'	C_s
220	C₂H₃^-	vinyl anion	¹A^'	C_s
221	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
222	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
223	C₂H₄	Ethylene	¹A_g	D_2h
224	C₂H₄^-	Ethylene anion	²A_g	C_2h
225	C₂H₄⁺	Ethylene cation	²B₃	D₂
226	Si₂H₄	Disilene
227	Si₂H₄	Disilene
228	Si₂H₄	Disilene
229	CH₃BH₂	methylborane	¹A^'	C_s
230	C₂H₅	Ethyl radical	²A^'	C_s
231	C₂H₆	Ethane	¹A_1g	D_3d
232	Si₂H₆	disilane	¹E_u	D_3d
233	LiN	Lithium Nitride	³Σ	C_∞v
234	LiP	Lithium monophosphide
235	LiP	Lithium monophosphide
236	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
237	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
238	MgN	Magnesium Nitride
239	MgN	Magnesium Nitride
240	BP	Boron monophosphide	³Π	C_∞v
241	BP	Boron monophosphide	¹Σ	C_∞v
242	AlP	Aluminum monophosphide	³Σ	C_∞v
243	AlP	Aluminum monophosphide	³Π	C_∞v
244	AlP	Aluminum monophosphide	¹Σ	C_∞v
245	GaP	Gallium monophosphide	³Σ	C_∞v
246	GaP	Gallium monophosphide	¹Σ	C_∞v
247	GaAs	Gallium arsenide	³Π
248	GaAs	Gallium arsenide	¹Σ
249	BN	boron nitride	³Π	C_∞v
250	BN	boron nitride	¹Σ	C_∞v
251	CN	Cyano radical	²Σ	C_∞v
252	CN^-	cyanide anion	¹Σ	C_∞v
253	SiP	Silicon monophosphide	²Π	C_∞v
254	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
255	N₂	Nitrogen diatomic
256	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
257	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
258	PN	Phosphorus mononitride	¹Σ	C_∞v
259	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
260	HCN	Hydrogen cyanide	¹Σ	C_∞v
261	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
262	HNC⁺	hydrogen isocyanide cation
263	HCP⁺	Phosphaethyne cation
264	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
265	LiNH₂	lithium amide
266	HBNH	Boranimine	¹Σ	C_∞v
267	H₂NN	Isodiazene
268	N₂H₂	(E)-diazene	¹A_g	C_2h
269	N₂H₂	(Z)-Diazene	¹A₁	C_2v
270	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
271	CH₂NH	Methanimine	¹A^'	C_s
272	CH₂NH⁺	Methanimine cation
273	CHNH₂	aminomethylene
274	CHNH₂⁺	Aminocarbene cation
275	BH₂NH₂	Boranamine
276	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
277	N₂H₄	Hydrazine	¹A	C₂
278	N₂H₄⁺	hydrazine cation	²A_G	C_2h
279	CH₃NH₂	methyl amine	¹A^'	C_s
280	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
281	SiH₃NH₂	Silane, amino
282	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
283	BH₃PH₃	borane phosphine
284	BH₃NH₃	borane ammonia	¹A₁	C_3v
285	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
286	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
287	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
288	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
289	N₂H₇⁺	ammonia ammonium dimer
290	LiO	lithium oxide	²Σ	C_∞v
291	LiS	Lithium monosulfide	²Π	C_∞v
292	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
293	NaO	sodium monoxide	²Σ	C_∞v
294	KO	Potassium monoxide	²Σ	C_∞v
295	KO⁺	Potassium monoxide cation	³Σ	C_∞v
296	NaS	Sodium sulfide	²Π	C_∞v
297	LiSe	Lithium monoselenide
298	CaO	Calcium monoxide	¹Σ	C_∞v
299	CaS	Calcium sulfide	¹Σ	C_∞v
300	BO	boron monoxide	²Σ	C_∞v
301	ScO	Scandium monoxide	²Σ	C_∞v
302	GaO	Gallium monoxide	²Σ	C_∞v
303	GaS	Gallium monosulfide
304	CO	Carbon monoxide	¹Σ	C_∞v
305	CO^-	carbon monoxide anion	²Π	C_∞v
306	CO⁺	carbon monoxide cation	²Σ	C_∞v
307	SiO	Silicon monoxide	¹Σ	C_∞v
308	SiS	silicon monosulfide	¹Σ	C_∞v
309	TiO	Titanium monoxide	³Δ	C_∞v
310	CSe	Carbon monoselenide	¹Σ	C_∞v
311	GeO	Germanium monoxide	¹Σ	C_∞v
312	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
313	GeS	Germanium monosulfide	¹Σ	C_∞v
314	SiSe	Silicon Monoselenide
315	SiSe⁺	Silicon Monoselenide cation
316	GeSe	Germanium monoselenide
317	NO	Nitric oxide	²Π	C_∞v
318	NO^-	nitric oxide anion	³Σ	C_∞v
319	NO⁺	nitric oxide cation	¹Σ	C_∞v
320	NS	Mononitrogen monosulfide	²Π	C_∞v
321	PO	Phosphorus monoxide	²Π	C_∞v
322	PS	phosphorus sulfide	²Σ	C_∞v
323	VO	Vanadium monoxide	⁴Σ^-
324	NSe	Nitrogen monoselenide	²Π	C_∞v
325	AsS	Arsenic monosulfide	²Π	C_∞v
326	PSe	Phosphorus monoselenide	²Π	C_∞v
327	AsSe	Arsenic monoselenide	²Π	C_∞v
328	O₂	Oxygen diatomic	³Σ_g	D_∞h
329	O₂^-	oxygen diatomic anion	²Π	D_∞h
330	O₂^--	dioxygen dianion
331	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
332	SO	Sulfur monoxide	³Σ	C_∞v
333	SO	Sulfur monoxide	¹Σ	C_∞v
334	SO⁺	sulfur monoxide cation	²Π	C_∞v
335	S₂	Sulfur diatomic	³Σ_g	D_∞h
336	SeO	Selenium monoxide	³Σ	C_∞v
337	Se₂	Selenium diatomic	³Σ_g	D_∞h
338	LiOH	lithium hydroxide	¹Σ	C_∞v
339	KOH	Potassium hydroxide	¹Σ	C_∞v
340	BeOH	beryllium monohydroxide	²A^'	C_s
341	BeOH	beryllium monohydroxide	²Σ	C_∞v
342	HBO	Boron hydride oxide	¹Σ	C_∞v
343	HBS	hydrogen boron sulfide	¹Σ	C_∞v
344	COH	Hydroxymethylidyne
345	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
346	HCO	Formyl radical	²A^'	C_s
347	HCO^-	formyl anion	¹A^'	C_s
348	HCO⁺	Formyl cation	¹Σ	C_∞v
349	HNO	Nitrosyl hydride	¹A^'	C_s
350	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
351	NOH	Hydroxyimidogen	³A^"	C_s
352	NOH⁺	O-protonated nitric oxide	²A^'	C_s
353	HO₂	Hydroperoxy radical	²A^"	C_s
354	HO₂⁺	Hydroperoxy cation	³A^"	C_s
355	HSO⁺	Sulfur Monoxide, S-protonated
356	SOH	Sulfur Hydroxide
357	SOH⁺	Sulfur Monoxide, protonated
358	H₂CO	Formaldehyde	¹A₁	C_2v
359	H₂CO^-	formaldehyde anion	²A^'	C_s
360	H₂CO^-	formaldehyde anion
361	H₂CO⁺	formaldehyde cation	²B₂	C_2v
362	H₂CS	Thioformaldehyde	¹A₁	C_2v
363	H₂CS^-	thioformaldehyde anion
364	H₂CS^-	thioformaldehyde anion
365	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
366	H₂CSe	Selenoformaldehyde
367	H₂NO	nitroxide	²B₁	C_2v
368	H₂NO	nitroxide	²A^'	C_s
369	H₂O₂	Hydrogen peroxide	¹A	C₂
370	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
371	H₂OO	water oxide
372	HOSH	hydrogen thioperoxide
373	H₂S₂	Disulfane	¹A	C₂
374	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
375	H₂Se₂	hydrogen diselenide
376	CH₂OH	Hydroxymethyl radical	²A	C₁
377	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
378	CH₃O^-	methoxy anion	¹A₁	C_3v
379	CH₃O⁺	Methoxy cation	³A₁	C_3v
380	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
381	NH₂OH	hydroxylamine	¹A^'	C_s
382	NH₂OH⁺	Hydroxylamine cation
383	H₂POH	Phosphinous acid	¹A₁^'	CS trans
384	H₂POH	Phosphinous acid	¹A₁^'	CS cis
385	H₃PO	Phosphine oxide	¹A₁	C_3v
386	NH₂SH	Thiohydroxylamine
387	NH₂SH	Thiohydroxylamine
388	NH₃S	sulfidoazane
389	CH₃OH	Methyl alcohol	¹A^'	C_s
390	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
391	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
392	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
393	CH₃SH	Methanethiol	¹A^'	C_s
394	CH₃SH⁺	Methanethiol cation	²A^"	C_s
395	SiH₃OH	silanol
396	NH₂OH₂⁺	protonated hydroxylamine
397	NH₃OH⁺	N-protonated hydroxylamine
398	H₂OH₂O	water dimer	¹A^'	C_s
399	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
400	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
401	LiF	lithium fluoride	¹Σ	C_∞v
402	LiCl	lithium chloride	¹Σ	C_∞v
403	NaF	sodium fluoride	¹Σ	C_∞v
404	NaF⁺	sodium fluoride cation	²Σ	C_∞v
405	NaCl	Sodium Chloride	¹Σ	C_∞v
406	LiBr	Lithium Bromide	¹Σ	C_∞v
407	LiF⁺	lithium fluoride cation	²Π	C_∞v
408	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
409	TiCl	Titanium Monochloride	⁴Σ	C_∞v
410	ZnF	Zinc monofluoride	²Σ	C_∞v
411	CaBr	Calcium monobromide
412	BF	Boron monofluoride	¹Σ	C_∞v
413	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
414	AlCl	Aluminum monochloride	¹Σ	C_∞v
415	ScF	Scandium monofluoride	¹Σ	C_∞v
416	GaF	Gallium monofluoride	¹Σ	C_∞v
417	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
418	AlBr	Aluminum monobromide
419	GaCl	Gallium monochloride	¹Σ_G	C_∞v
420	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
421	GaBr	Gallium monobromide
422	CF	Fluoromethylidyne	²Π	C_∞v
423	SiF	silicon monofluoride	²Π	C_∞v
424	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
425	SiCl	Clorosilylidyne	²Π	C_∞v
426	CBr	Carbon monobromide	²Π	C_∞v
427	GeF	Germanium monofluoride	²Π	C_∞v
428	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
429	GeCl	Germanium monochloride	²Π	C_∞v
430	GeCl⁺	Germanium monochloride cation
431	SiBr	Silicon monobromide	²Π	C_∞v
432	SiBr⁺	Silicon monobromide cation
433	NCl	nitrogen monochloride	³Σ	C_∞v
434	AsF	Arsenic monofluoride	³Σ	C_∞v
435	AsCl	Arsenic monochloride	³Σ	C_∞v
436	PBr	Phosphorus monobromide
437	FO	Oxygen monofluoride	²Π	C_∞v
438	ClO	Monochlorine monoxide	²Π	C_∞v
439	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
440	SF	Monosulfur monofluoride	²Π	C_∞v
441	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
442	SCl	sulfur monochloride	²Π	C_∞v
443	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
444	BrO	Bromine monoxide	²Π	C_∞v
445	BrO⁺	Bromine monoxide cation
446	SeF	Selenium monofluoride	²Π	C_∞v
447	SBr	Sulfur monobromide radical
448	SBr⁺	Sulfur monobromide cation
449	SeCl	Selenium monochloride	²Π	C_∞v
450	SeBr	Selenium monobromide
451	BrCl	Bromine monochloride	¹Σ	C_∞v
452	F₂	Fluorine diatomic	¹Σ_g	D_∞h
453	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
454	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
455	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
456	ClF⁺	clorine monofluoride cation	²Π	C_∞v
457	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
458	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
459	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
460	BrF	Bromine monofluoride	¹Σ	C_∞v
461	Br₂	Bromine diatomic	¹Σ_g	D_∞h
462	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
463	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
464	HCF	Fluoromethylene	¹A^'	C_s
465	HCF	Fluoromethylene	³A^"	C_s
466	HSiF	fluorosilylene
467	HSiCl	Chlorosilylene
468	HSiBr	monobromosilylene
469	HOF	Hypofluorous acid	¹A^'	C_s
470	HOCl	hypochlorous acid	¹A^'	C_s
471	HOCl⁺	hypochlorous acid cation
472	F₂H⁺	Fluorine, protonated	¹A^'	C_s
473	ClFH⁺	Chlorine fluoride, F-protonated
474	FClH⁺	Chlorine fluoride, Cl-protonated
475	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
476	CH₂Br	bromomethyl radical
477	CH₂F	fluoromethyl radical	²A	C_s
478	CH₂F⁺	fluoromethyl cation
479	CH₂Cl⁺	chloromethyl cation
480	CH₂Cl	chloromethyl radical	²A^'	C_s
481	CH₂Cl	chloromethyl radical	²B₁	C_2v
482	NH₂Cl	chloramine	¹A^'	C_s
483	CH₃F⁺	methyl fluoride cation
484	CH₃F	Methyl fluoride	¹A₁	C_3v
485	CH₃Cl	Methyl chloride	¹A₁	C_3v
486	CH₃Cl⁺	Methyl chloride cation
487	SiH₃F	monofluorosilane	¹A₁	C_3v
488	SiH₃Cl	chlorosilane	¹A₁	C₁
489	CH₃Br	methyl bromide	¹A₁	C_3v
490	GeH₃F	monofluorogermane
491	GeH₃Cl	monochlorogermane
492	SiH₃Br	bromosilane	¹A₁	C_3v
493	NH₃Cl⁺	protonated monochloroammonia
494	CH₃ClH⁺	methyl chloride, protonated
495	NH₄Cl	Ammonium chloride
496	LiNe⁺	Lithium Neon cation
497	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
498	Ar₂	Argon diatomic	¹S_g	D_∞h
499	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
500	Li₃	Lithium trimer	²B₂	C_2v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

Potassium atom

²S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH

Scandium monohydride

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

¹A₁

C_2v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

²D

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

Vanadium atom

⁴F

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

NH₃⁺

ammonia cation

²A₂^"

D_3h

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

AsH₄⁺

Arsonium

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

100

PH₄⁺

phosphonium cation

101

Oxygen atom

³S

K_h

102

Sulfur atom

³P

K_h

103

Sulfur atom

104

S^-

Sulfur atom anion

²P

K_h

105

S⁺

Sulfur atom cation

⁴S

K_h

106

Selenium atom

³P

K_h

107

Se^-

Selenium atom anion

²P

K_h

108

Se⁺

Selenium atom cation

⁴S

K_h

109

Hydroxyl radical

²Π

C_∞v

110

OH^-

hydroxide anion

¹Σ

C_∞v

111

OH⁺

hydoxyl cation

³Σ

C_∞v

112

Mercapto radical

²Π

C_∞v

113

HS^-

mercapto anion

¹Σ

C_∞v

114

HS⁺

sulfur monohydride cation

³Σ

C_∞v

115

CrH

Chromium hydride

⁶Σ

C_∞v

116

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

117

HSe

Selenium monohydride

²Π

C_∞v

118

HSe^-

selenium monohydride anion

¹Σ

C_∞v

119

HSe⁺

selenium monohydride cation

³Σ

C_∞v

120

H₂O

Water

¹A₁

C_2v

121

H₂O^-

water anion

²A₁

C_2v

122

H₂O^-

water anion

²A^'

C_s

123

H₂O⁺

water cation

²B₁

C_2v

124

HDO

Water-d1

¹A₁

C_2v

125

H₂S

Hydrogen sulfide

¹A₁

C_2v

126

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

127

H₂Se

Hydrogen selenide

¹A₁

C_2v

128

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

129

H₃O⁺

hydronium cation

¹A₁

C_3v

130

H₃S⁺

Sulfonium cation

¹A₁

C_3v

131

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

132

Fluorine atom

²P

K_h

133

F^-

Fluorine atom anion

¹S

K_h

134

F⁺

Fluorine atom cation

³S

K_h

135

F⁺

Fluorine atom cation

¹D

K_h

136

Chlorine atom

²P

K_h

137

Cl^-

Chlorine atom anion

¹S

K_h

138

Cl⁺

Chlorine atom cation

³P

K_h

139

Cl⁺

Chlorine atom cation

¹D

K_h

140

Bromine atom

²P

K_h

141

Br^-

Bromine atom anion

¹S

K_h

142

Br⁺

Bromine atom cation

³P

K_h

143

Hydrogen fluoride

¹Σ

C_∞v

144

HF^-

hydrogen fluoride anion

²Σ

C_∞v

145

HF⁺

hydrogen fluoride cation

²Π

C_∞v

146

HCl

Hydrogen chloride

¹Σ

C_∞v

147

HCl^-

hydrogen chloride anion

²Σ

C_∞v

148

HCl⁺

hydrogen chloride cation

²Π

C_∞v

149

HBr

hydrogen bromide

¹Σ

C_∞v

150

HBr^-

hydrogen bromide anion

²Σ

C_∞v

151

HBr⁺

hydrogen bromide cation

²Π

C_∞v

152

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

153

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

154

Neon atom

¹S

K_h

155

Neon atom

156

Krypton atom

¹S

K_h

157

Kr⁺

Krypton cation

²P

K_h

158

HeLi⁺

Helium Lithium cation

159

NeH

neon hydrogen

²Σ

C_∞v

160

ArH⁺

Argon hydride cation

¹Σ

C_∞v

161

KrH⁺

Protonated Krypton

¹Σ

C_∞v

162

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

163

NaLi

lithium sodium

¹Σ

C_∞v

164

Na₂

Sodium diatomic

¹Σ_g

D_∞h

165

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

166

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

167

NaK⁺

Sodium Potassium diatomic cation

168

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

169

Be₂

Beryllium diatomic

³Π_g

D_∞h

170

BeMg

Beryllium Magnesium

¹Σ

C_∞v

171

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

172

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

173

LiB

Lithium boride

³Π

C_∞v

174

LiAl

Lithium Aluminum

175

NaAl

Sodium aluminum

¹Σ

C_∞v

176

BeB

Beryllium monoboride

²Π

C_∞v

177

B₂

Boron diatomic

³Σ_g

D_∞h

178

B₂

Boron diatomic

¹Σ_g

D_∞h

179

B₂

Boron diatomic

⁵Σ_u

D_∞h

180

B₂⁺

Boron diatomic cation

²Π

D_∞h

181

BAl

Boron Aluminum

³Σ

C_∞v

182

BGa

Boron Gallium

³Σ

C_∞v

183

AlGa

Aluminum Gallium

³Σ

C_∞v

184

AlGa

Aluminum Gallium

¹Σ

C_∞v

185

Ga₂

Gallium diatomic

³P_iu

186

HBBH

Diborane(2)

³Σ_G

D_∞h

187

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

188

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

189

B₂H₆

Diborane

¹A_g

D_2h

190

B₂H₆⁺

Diborane cation

191

Ga₂H₆

digallane

¹A_G

D_2h

192

BeC

Beryllium Carbide

³Σ^-

C_∞v

193

BeC

Beryllium Carbide

194

CaC

Calcium monocarbide

195

AlC

Aluminum carbide

⁴Σ

C_∞v

196

BSi

Boron silicide

⁴Σ

C_∞v

197

BSi

Boron silicide

²Σ

C_∞v

198

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

199

C₂

Carbon diatomic

³Σ_g^-

200

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

201

SiC

silicon monocarbide

³Σ

C_∞v

202

SiC

silicon monocarbide

¹Σ

C_∞v

203

GeC

Germanium monocarbide

¹Σ

C_∞v

204

SiGe

Silicon Germanium

205

C₂H

Ethynyl radical

²Σ

C_∞v

206

C₂H^-

Ethynyl anion

¹Σ

C_∞v

207

C₂H₂

Acetylene

¹Σ_g

D_∞h

208

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

209

C₂H₂⁺

acetylene cation

210

H₂CC^-

vinylidene anion

211

HCCH^-

acetylene anion

212

HCCH^-

acetylene anion

213

Si₂H₂

disilyne

214

Si₂H₂

disilyne

215

Si₂H₂

disilyne

216

Si₂H₂

disilyne

217

CH₃Li

methyl lithium

¹A₁

C_3v

218

CH₂BH

methyleneborane

¹A₁

C_2v

219

C₂H₃

vinyl

²A^'

C_s

220

C₂H₃^-

vinyl anion

¹A^'

C_s

221

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

222

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

223

C₂H₄

Ethylene

¹A_g

D_2h

224

C₂H₄^-

Ethylene anion

²A_g

C_2h

225

C₂H₄⁺

Ethylene cation

²B₃

D₂

226

Si₂H₄

Disilene

227

Si₂H₄

Disilene

228

Si₂H₄

Disilene

229

CH₃BH₂

methylborane

¹A^'

C_s

230

C₂H₅

Ethyl radical

²A^'

C_s

231

C₂H₆

Ethane

¹A_1g

D_3d

232

Si₂H₆

disilane

¹E_u

D_3d

233

LiN

Lithium Nitride

³Σ

C_∞v

234

LiP

Lithium monophosphide

235

LiP

Lithium monophosphide

236

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

237

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

238

MgN

Magnesium Nitride

239

MgN

Magnesium Nitride

240

Boron monophosphide

³Π

C_∞v

241

Boron monophosphide

¹Σ

C_∞v

242

AlP

Aluminum monophosphide

³Σ

C_∞v

243

AlP

Aluminum monophosphide

³Π

C_∞v

244

AlP

Aluminum monophosphide

¹Σ

C_∞v

245

GaP

Gallium monophosphide

³Σ

C_∞v

246

GaP

Gallium monophosphide

¹Σ

C_∞v

247

GaAs

Gallium arsenide

³Π

248

GaAs

Gallium arsenide

¹Σ

249

boron nitride

³Π

C_∞v

250

boron nitride

¹Σ

C_∞v

251

Cyano radical

²Σ

C_∞v

252

CN^-

cyanide anion

¹Σ

C_∞v

253

SiP

Silicon monophosphide

²Π

C_∞v

254

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

255

N₂

Nitrogen diatomic

256

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

257

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

258

Phosphorus mononitride

¹Σ

C_∞v

259

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

260

HCN

Hydrogen cyanide

¹Σ

C_∞v

261

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

262

HNC⁺

hydrogen isocyanide cation

263

HCP⁺

Phosphaethyne cation

264

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

265

LiNH₂

lithium amide

266

HBNH

Boranimine

¹Σ

C_∞v

267

H₂NN

Isodiazene

268

N₂H₂

(E)-diazene

¹A_g

C_2h

269

N₂H₂

(Z)-Diazene

¹A₁

C_2v

270

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

271

CH₂NH

Methanimine

¹A^'

C_s

272

CH₂NH⁺

Methanimine cation

273

CHNH₂

aminomethylene

274

CHNH₂⁺

Aminocarbene cation

275

BH₂NH₂

Boranamine

276

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

277

N₂H₄

Hydrazine

¹A

C₂

278

N₂H₄⁺

hydrazine cation

²A_G

C_2h

279

CH₃NH₂

methyl amine

¹A^'

C_s

280

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

281

SiH₃NH₂

Silane, amino

282

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

283

BH₃PH₃

borane phosphine

284

BH₃NH₃

borane ammonia

¹A₁

C_3v

285

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

286

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

287

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

288

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

289

N₂H₇⁺

ammonia ammonium dimer

290

LiO

lithium oxide

²Σ

C_∞v

291

LiS

Lithium monosulfide

²Π

C_∞v

292

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

293

NaO

sodium monoxide

²Σ

C_∞v

294

Potassium monoxide

²Σ

C_∞v

295

KO⁺

Potassium monoxide cation

³Σ

C_∞v

296

NaS

Sodium sulfide

²Π

C_∞v

297

LiSe

Lithium monoselenide

298

CaO

Calcium monoxide

¹Σ

C_∞v

299

CaS

Calcium sulfide

¹Σ

C_∞v

300

boron monoxide

²Σ

C_∞v

301

ScO

Scandium monoxide

²Σ

C_∞v

302

GaO

Gallium monoxide

²Σ

C_∞v

303

GaS

Gallium monosulfide

304

Carbon monoxide

¹Σ

C_∞v

305

CO^-

carbon monoxide anion

²Π

C_∞v

306

CO⁺

carbon monoxide cation

²Σ

C_∞v

307

SiO

Silicon monoxide

¹Σ

C_∞v

308

SiS

silicon monosulfide

¹Σ

C_∞v

309

TiO

Titanium monoxide

³Δ

C_∞v

310

CSe

Carbon monoselenide

¹Σ

C_∞v

311

GeO

Germanium monoxide

¹Σ

C_∞v

312

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

313

GeS

Germanium monosulfide

¹Σ

C_∞v

314

SiSe

Silicon Monoselenide

315

SiSe⁺

Silicon Monoselenide cation

316

GeSe

Germanium monoselenide

317

Nitric oxide

²Π

C_∞v

318

NO^-

nitric oxide anion

³Σ

C_∞v

319

NO⁺

nitric oxide cation

¹Σ

C_∞v

320

Mononitrogen monosulfide

²Π

C_∞v

321

Phosphorus monoxide

²Π

C_∞v

322

phosphorus sulfide

²Σ

C_∞v

323

Vanadium monoxide

⁴Σ^-

324

NSe

Nitrogen monoselenide

²Π

C_∞v

325

AsS

Arsenic monosulfide

²Π

C_∞v

326

PSe

Phosphorus monoselenide

²Π

C_∞v

327

AsSe

Arsenic monoselenide

²Π

C_∞v

328

O₂

Oxygen diatomic

³Σ_g

D_∞h

329

O₂^-

oxygen diatomic anion

²Π

D_∞h

330

O₂^--

dioxygen dianion

331

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

332

Sulfur monoxide

³Σ

C_∞v

333

Sulfur monoxide

¹Σ

C_∞v

334

SO⁺

sulfur monoxide cation

²Π

C_∞v

335

S₂

Sulfur diatomic

³Σ_g

D_∞h

336

SeO

Selenium monoxide

³Σ

C_∞v

337

Se₂

Selenium diatomic

³Σ_g

D_∞h

338

LiOH

lithium hydroxide

¹Σ

C_∞v

339

KOH

Potassium hydroxide

¹Σ

C_∞v

340

BeOH

beryllium monohydroxide

²A^'

C_s

341

BeOH

beryllium monohydroxide

²Σ

C_∞v

342

HBO

Boron hydride oxide

¹Σ

C_∞v

343

HBS

hydrogen boron sulfide

¹Σ

C_∞v

344

COH

Hydroxymethylidyne

345

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

346

HCO

Formyl radical

²A^'

C_s

347

HCO^-

formyl anion

¹A^'

C_s

348

HCO⁺

Formyl cation

¹Σ

C_∞v

349

HNO

Nitrosyl hydride

¹A^'

C_s

350

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

351

NOH

Hydroxyimidogen

³A^"

C_s

352

NOH⁺

O-protonated nitric oxide

²A^'

C_s

353

HO₂

Hydroperoxy radical

²A^"

C_s

354

HO₂⁺

Hydroperoxy cation

³A^"

C_s

355

HSO⁺

Sulfur Monoxide, S-protonated

356

SOH

Sulfur Hydroxide

357

SOH⁺

Sulfur Monoxide, protonated

358

H₂CO

Formaldehyde

¹A₁

C_2v

359

H₂CO^-

formaldehyde anion

²A^'

C_s

360

H₂CO^-

formaldehyde anion

361

H₂CO⁺

formaldehyde cation

²B₂

C_2v

362

H₂CS

Thioformaldehyde

¹A₁

C_2v

363

H₂CS^-

thioformaldehyde anion

364

H₂CS^-

thioformaldehyde anion

365

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

366

H₂CSe

Selenoformaldehyde

367

H₂NO

nitroxide

²B₁

C_2v

368

H₂NO

nitroxide

²A^'

C_s

369

H₂O₂

Hydrogen peroxide

¹A

C₂

370

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

371

H₂OO

water oxide

372

HOSH

hydrogen thioperoxide

373

H₂S₂

Disulfane

¹A

C₂

374

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

375

H₂Se₂

hydrogen diselenide

376

CH₂OH

Hydroxymethyl radical

²A

C₁

377

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

378

CH₃O^-

methoxy anion

¹A₁

C_3v

379

CH₃O⁺

Methoxy cation

³A₁

C_3v

380

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

381

NH₂OH

hydroxylamine

¹A^'

C_s

382

NH₂OH⁺

Hydroxylamine cation

383

H₂POH

Phosphinous acid

¹A₁^'

CS trans

384

H₂POH

Phosphinous acid

¹A₁^'

CS cis

385

H₃PO

Phosphine oxide

¹A₁

C_3v

386

NH₂SH

Thiohydroxylamine

387

NH₂SH

Thiohydroxylamine

388

NH₃S

sulfidoazane

389

CH₃OH

Methyl alcohol

¹A^'

C_s

390

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

391

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

392

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

393

CH₃SH

Methanethiol

¹A^'

C_s

394

CH₃SH⁺

Methanethiol cation

²A^"

C_s

395

SiH₃OH

silanol

396

NH₂OH₂⁺

protonated hydroxylamine

397

NH₃OH⁺

N-protonated hydroxylamine

398

H₂OH₂O

water dimer

¹A^'

C_s

399

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

400

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

401

LiF

lithium fluoride

¹Σ

C_∞v

402

LiCl

lithium chloride

¹Σ

C_∞v

403

NaF

sodium fluoride

¹Σ

C_∞v

404

NaF⁺

sodium fluoride cation

²Σ

C_∞v

405

NaCl

Sodium Chloride

¹Σ

C_∞v

406

LiBr

Lithium Bromide

¹Σ

C_∞v

407

LiF⁺

lithium fluoride cation

²Π

C_∞v

408

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

409

TiCl

Titanium Monochloride

⁴Σ

C_∞v

410

ZnF

Zinc monofluoride

²Σ

C_∞v

411

CaBr

Calcium monobromide

412

Boron monofluoride

¹Σ

C_∞v

413

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

414

AlCl

Aluminum monochloride

¹Σ

C_∞v

415

ScF

Scandium monofluoride

¹Σ

C_∞v

416

GaF

Gallium monofluoride

¹Σ

C_∞v

417

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

418

AlBr

Aluminum monobromide

419

GaCl

Gallium monochloride

¹Σ_G

C_∞v

420

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

421

GaBr

Gallium monobromide

422

Fluoromethylidyne

²Π

C_∞v

423

SiF

silicon monofluoride

²Π

C_∞v

424

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

425

SiCl

Clorosilylidyne

²Π

C_∞v

426

CBr

Carbon monobromide

²Π

C_∞v

427

GeF

Germanium monofluoride

²Π

C_∞v

428

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

429

GeCl

Germanium monochloride

²Π

C_∞v

430

GeCl⁺

Germanium monochloride cation

431

SiBr

Silicon monobromide

²Π

C_∞v

432

SiBr⁺

Silicon monobromide cation

433

NCl

nitrogen monochloride

³Σ

C_∞v

434

AsF

Arsenic monofluoride

³Σ

C_∞v

435

AsCl

Arsenic monochloride

³Σ

C_∞v

436

PBr

Phosphorus monobromide

437

Oxygen monofluoride

²Π

C_∞v

438

ClO

Monochlorine monoxide

²Π

C_∞v

439

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

440

Monosulfur monofluoride

²Π

C_∞v

441

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

442

SCl

sulfur monochloride

²Π

C_∞v

443

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

444

BrO

Bromine monoxide

²Π

C_∞v

445

BrO⁺

Bromine monoxide cation

446

SeF

Selenium monofluoride

²Π

C_∞v

447

SBr

Sulfur monobromide radical

448

SBr⁺

Sulfur monobromide cation

449

SeCl

Selenium monochloride

²Π

C_∞v

450

SeBr

Selenium monobromide

451

BrCl

Bromine monochloride

¹Σ

C_∞v

452

F₂

Fluorine diatomic

¹Σ_g

D_∞h

453

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

454

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

455

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

456

ClF⁺

clorine monofluoride cation

²Π

C_∞v

457

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

458

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

459

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

460

BrF

Bromine monofluoride

¹Σ

C_∞v

461

Br₂

Bromine diatomic

¹Σ_g

D_∞h

462

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

463

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

464

HCF

Fluoromethylene

¹A^'

C_s

465

HCF

Fluoromethylene

³A^"

C_s

466

HSiF

fluorosilylene

467

HSiCl

Chlorosilylene

468

HSiBr

monobromosilylene

469

HOF

Hypofluorous acid

¹A^'

C_s

470

HOCl

hypochlorous acid

¹A^'

C_s

471

HOCl⁺

hypochlorous acid cation

472

F₂H⁺

Fluorine, protonated

¹A^'

C_s

473

ClFH⁺

Chlorine fluoride, F-protonated

474

FClH⁺

Chlorine fluoride, Cl-protonated

475

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

476

CH₂Br

bromomethyl radical

477

CH₂F

fluoromethyl radical

²A

C_s

478

CH₂F⁺

fluoromethyl cation

479

CH₂Cl⁺

chloromethyl cation

480

CH₂Cl

chloromethyl radical

²A^'

C_s

481

CH₂Cl

chloromethyl radical

²B₁

C_2v

482

NH₂Cl

chloramine

¹A^'

C_s

483

CH₃F⁺

methyl fluoride cation

484

CH₃F

Methyl fluoride

¹A₁

C_3v

485

CH₃Cl

Methyl chloride

¹A₁

C_3v

486

CH₃Cl⁺

Methyl chloride cation

487

SiH₃F

monofluorosilane

¹A₁

C_3v

488

SiH₃Cl

chlorosilane

¹A₁

C₁

489

CH₃Br

methyl bromide

¹A₁

C_3v

490

GeH₃F

monofluorogermane

491

GeH₃Cl

monochlorogermane

492

SiH₃Br

bromosilane

¹A₁

C_3v

493

NH₃Cl⁺

protonated monochloroammonia

494

CH₃ClH⁺

methyl chloride, protonated

495

NH₄Cl

Ammonium chloride

496

LiNe⁺

Lithium Neon cation

497

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

498

Ar₂

Argon diatomic

¹S_g

D_∞h

499

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

500

Li₃

Lithium trimer

²B₂

C_2v

501

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

502

C₃

carbon trimer

¹Σ_g

D_∞h

503

C₃

carbon trimer

¹A₁

C_2v

504

SiC₂

Silicon dicarbide

505

C₃H₃

cyclopropenyl radical

²A^'

C_s

506

C₃H₄

cyclopropene

¹A₁

C_2v

507

CH₂CCH₂

allene

¹A₁

D_2d

508

CH₃CCH

propyne

¹A^'

C_3v

509

C₃H₅

Allyl radical

²A^"

C_s

510

C₃H₆

Cyclopropane

¹A₁^'

D_3h

511

CH₂CHCH₃

Propene

¹A^'

C_s

512

C₃H₇

n-Propyl radical

²A^"

C₁

513

C₃H₇⁺

cyclopropane, protonated

514

CH₃CHCH₃

Isopropyl radical

²A

C₂

515

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

516

C₃H₈

Propane

¹A₁

C_2v

517

Si₃H₈

trisilane

518

LiCN

lithium cyanide

¹Σ

C*V LiCN

519

LiCN

lithium cyanide

¹A^'

C_s

520

LiCN

lithium cyanide

¹Σ

C*V LiNC

521

NaCN

Sodium Cyanide

¹Σ

C_∞v

522

NaCN

Sodium Cyanide

¹A

C_s

523

NaCN

Sodium Cyanide

¹Σ

C_∞v

524

KCN

Potassium cyanide

¹Σ

C_∞v

525

KCN

Potassium cyanide

¹Σ

C_∞v

526

KCN

Potassium cyanide

¹A^'

C_s

527

ZnCN

Zinc monocyanide

²Σ

C_∞v

528

ZnNC

Zinc isocyanide

²Σ

C_∞v

529

AlCN

Aluminum monocyanide

530

AlNC

Aluminum isocyanide

531

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

532

CNN

Diazocarbene

533

NCN

Cyanoimidogen

³Σ_g

D_∞h

534

NCN

Cyanoimidogen

¹Σ_g

D_∞h

535

N₃

azide radical

²Π_g

D_∞h

536

N₃⁺

azide cation

³Σ_g

D_∞h

537

N₃⁺

azide cation

³Σ

C_∞v

538

HCCN

cyanomethylene

³A^"

C_s

539

HCCN

cyanomethylene

³Σ

C_∞v

540

HCCN

cyanomethylene

541

HN₃

hydrogen azide

¹A^'

C_s

542

HN₃⁺

Hydrazoic acid cation

543

HNCNH

diiminomethane

¹A

C₂

544

NH₂CN

cyanamide

¹A₁

C_2v

545

HNNNH⁺

1,2-Triazadienium

546

NH₂NN⁺

hydrazoic acid, protonated

547

CH₃CN

Acetonitrile

¹A₁

C_3v

548

CH₃CN^-

acetonitrile anion

²E

C_3v

549

CH₃CN^-

acetonitrile anion

²A^'

C_s

550

CHNCH₂

2H-Azirine

551

CHNHCH

1H-Azirine

552

H₂CCNH

Ethenimine

553

H₂CNCH

methyleneaminomethylene

554

HCCNH₂

Ethynamine

555

HCNCH₂⁺

2H-Azirine cation

556

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

557

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

558

NH₂CNH⁺

cyanamide, cn protonated

559

NH₃CN⁺

cyanamide, amine protonated

560

CH₂CHNH

vinylazine

²A^"

CS cis

561

CH₂CHNH

vinylazine

²A^"

CS trans

562

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

563

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

564

CH₃CH₂NH₂

Ethylamine

565

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

566

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

567

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

568

Li₂O

dilithium oxide

¹Σ_g

D_∞h

569

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

570

Li₂S

dilithium sulfide

¹A₁

C_2v

571

Na₂O

disodium monoxide

¹Σ_g

Linear

572

Na₂O

disodium monoxide

¹A₁

C_2v

573

Na₂S

Sodium sulfide

574

Na₂S

Sodium sulfide

575

LiO₂

Lithium dioxide

576

NaO₂

Sodium superoxide

577

CCO

Dicarbon monoxide

³Σ

C_∞v

578

CCO

Dicarbon monoxide

¹Π

C_∞v

579

NCO

isocyanato radical

²Π

C_∞v

580

N₂O

Nitrous oxide

¹Σ

C_∞v

581

N₂O^-

Nitrous oxide anion

²A^'

C_s

582

CO₂

Carbon dioxide

¹Σ_g

D_∞h

583

OCS

Carbonyl sulfide

¹Σ

C_∞v

584

CS₂

Carbon disulfide

¹Σ_g

D_∞h

585

TiO₂

Titanium dioxide

¹A₁

C_2v

586

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

587

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

588

OCSe

Carbonyl selenide

¹Σ

C_∞v

589

SCSe

Carbon sulfide selenide

590

CSe₂

Carbon diselenide

¹A₁

D_∞h

591

NO₂

Nitrogen dioxide

²A₁

C_2v

592

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

593

NSO

sulfinyl amidogen

594

SNO

Nitrogen oxide sulfide

595

O₃

Ozone

¹A₁

C_s

596

SO₂

Sulfur dioxide

¹A₁

C_2v

597

SSO

Disulfur monoxide

¹A^'

C_s

598

S₃

Sulfur trimer

¹A₁

C_2v

599

S₃

Sulfur trimer

600

S₃⁺

Sulfur trimer cation

²B₂

C_2v

601

SeO₂

Selenium dioxide

¹A₁

C_2v

602

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

603

HCCO

ketenyl radical

²Π

C_∞v

604

HCCO

ketenyl radical

²A^"

C_s

605

HCNO

fulminic acid

¹Σ

C_∞v

606

HCNO

fulminic acid

¹A^'

C_s

607

HNCS

Isothiocyanic acid

608

HSCN

thiocyanic acid

¹A^'

C_s

609

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

610

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

611

HOCO

Hydrocarboxyl radical

¹A^'

cis

612

HOCO

Hydrocarboxyl radical

¹A^'

trans

613

O₃H⁺

protonated ozone

¹A^'

C_s

614

O₃H⁺

protonated ozone

615

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

616

C₂H₂O

Oxirene

¹A₁

C_2v

617

CH₂CO

Ketene

¹A₁

C_2v

618

CH₂CS

Thioketene

619

Be(OH)₂

Beryllium hydroxide

620

Be(OH)₂

Beryllium hydroxide

621

NH₂NO

Nitrosamide

¹A

C₁

622

H₂COO

Dioxymethyl radical

²A^'

C_s

623

H₂COO⁺

dioxymethyl cation

²A^'

C_s

624

HCOOH

Formic acid

¹A^'

C_s

625

HCOOH

Formic acid

626

HSSSH

trisulfane

¹A^'

C_s

627

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

628

BH₃CO

Borane carbonyl

¹A₁

C_3v

629

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

630

CH₂COH⁺

ketene, protonated

631

CH₂NOH

formaldoxime

¹A^'

C_s

632

CH₃NO

nitrosomethane

¹A^'

C_s

633

CNOH₃

1,2-oxaziridine

¹A

C₁

634

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

635

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

636

CHSNH₂

thioformamide

637

NHCHSH

Methanimidothioic acid

638

C₂H₄O

Ethylene oxide

¹A₁

C_2v

639

C₂H₄O⁺

ethylene oxide cation

640

CH₃CHO

Acetaldehyde

¹A^'

C_s

641

CH₃CHO⁺

acetaldehyde cation

642

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

643

C₂H₄S

Thiirane

¹A₁

C_2v

644

CH₂CHSH

Ethenethiol

645

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

646

NH₂CHOH⁺

Formamide, O-protonated

647

CH₃SSH

Hydrogen methyl disulfide

648

HSCH₂SH

Methanedithiol

649

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

650

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

651

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

652

NH₂CH₂OH

aminomethanol

653

CH₃CH₂OH

Ethanol

¹A^'

C_s

654

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

655

CH₃CH₂SH

ethanethiol

¹A^'

C_s

656

CH₃CH₂SH

ethanethiol

¹A

C₁

657

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

658

CH₃SCH₃⁺

dimethyl sulfide cation

659

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

660

CuF₂

Copper difluoride

²Π_g

D_∞h

661

CNF

iso cyanogen fluoride

¹Σ

C_∞v

662

BrCN

Cyanogen bromide

¹Σ

C_∞v

663

FBO

Boron monofluoride monoxide

664

BeBr₂

Beryllium bromide

665

CaBr₂

Calcium dibromide

666

FCO

Carbonyl fluoride

²A^'

C_s

667

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

668

ClCO

carbonyl monochloride

²A^'

C_s

669

BF₂

Boron difluoride radical

²A₁

C_2v

670

FNO

Nitrosyl fluoride

¹A^'

C_s

671

ClNO

Nitrosyl chloride

¹A^'

C_s

672

FNS

Thionitrosyl fluoride

¹A^'

C_s

673

FSN

Thiazyl fluoride

¹A^'

C_s

674

OPCl

Phosphorus oxychloride

675

CF₂

Difluoromethylene

¹A₁

D_∞h

676

CFCl

chlorofluoromethylene

¹A^'

C_s

677

SiF₂

Silicon difluoride

¹A₁

C_2v

678

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

679

GeCl₂

Germanium dichloride

¹A₁

C_2v

680

CBr₂

dibromomethylene

¹A₁

C_2v

681

CBr₂

dibromomethylene

³B₁

C_2v

682

FOO⁺

Fluorine dioxide cation

683

OClO

Chlorine dioxide

²B₁

D_∞h

684

OClO^-

Chlorine dioxide anion

¹A^'

C_s

685

ClSO

Sulfur chloride oxide

²A^"

C_s

686

BrOO

Bromine dioxide

687

OBrO

Bromine dioxide radical

²B₁

C_2v

688

PF₂

Phosphorus difluoride

689

PF₂⁺

Phosphorus difluoride cation

690

FClO

chlorosyl fluoride

¹A^'

C_s

691

ClOF

Chlorine hypofluorite

¹A^'

C_s

692

SF₂

sulfur difluoride

¹A₁

C_2v

693

SCl₂

Sulfur dichloride

¹A₁

C_2v

694

SeF₂

Selenium difluoride

695

SeCl₂

Selenium Dichloride

696

SBr₂

Sulfur dibromide

697

SeBr₂

Selenium dibromide

698

Br₃^-

tribromide anion

699

SFCl

Sulfur chloride fluoride

700

HCCF

Fluoroacetylene

¹Σ

C_∞v

701

HCCCl

Chloroacetylene

¹Σ

C_∞v

702

HCCBr

bromoacetylene

¹Σ

C_∞v

703

HFCO⁺

formyl fluoride cation

²A^'

C_s

704

CHCl₂

dichloromethyl radical

²B₁

C_2v

705

CHCl₂

dichloromethyl radical

²A^'

C_s

706

CHF₂

difluoromethyl radical

²A

C_s

707

CHF₂⁺

difluoromethyl cation

708

CHFCl

Chlorofluoromethyl radical

709

CHFCl⁺

Chlorofluoromethyl cation

710

CHCl₂⁺

dichloromethyl cation

711

CHBr₂

dibromomethyl radical

712

NHF₂

difluoramine

713

NHCl₂

dichloroamine

714

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

715

SiH₂F₂

difluorosilane

716

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

717

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

718

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

719

CH₂Br₂

dibromomethane

¹A₁

C_2v

720

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

721

CH₃MgBr

Methyl Magnesium Bromide

722

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

723

CH₂FOH

fluoromethanol

724

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

725

CHClCH₃

1-chloroethyl radical

²A

C₁

726

C₂H₅Br

Ethyl bromide

¹A^'

C_s

727

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

728

C₄

Carbon tetramer

³Σ_g

D_∞h

729

C₄

Carbon tetramer

730

C₄H₂

Diacetylene

¹Σ_g

D_∞h

731

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

732

C₄H₄

Tetrahedrane

733

C₄H₆

1-Methylcyclopropene

¹A

C₁

734

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

735

C₄H₈

methylcyclopropane

¹A^'

C_s

736

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

737

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

738

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

739

Li₃N

trilithium nitride

¹A^'

D_3h

740

Li₃N

trilithium nitride

¹A₁

C_3v

741

C₂N₂

Cyanogen

¹Σ_g

D_∞h

742

As₄

Arsenic tetramer

¹A₁

T_d

743

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

744

H₂CNCN

cyanamide, methylene

745

HNCCNH

Ethenediimine

746

CH₃N₃

methyl azide

¹A^'

C_s

747

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

748

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

749

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

750

C₂H₅CN

ethyl cyanide

¹A^'

C_s

751

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

752

H₂NCHCHNH₂

diaminoethylene

753

CH₇N₃

triaminomethane

754

C₄H₈

cyclobutane

¹A₁

D_2d

755

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

756

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

757

N(SiH₃)₃

trisilylamine

758

(CH₃)₃NH⁺

protonated trimethyl amine

759

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

760

K₂O₂

dipotassium dioxide

761

C₃O

Tricarbon monoxide

¹Σ

C_∞v

762

ONNO

NO dimer

¹A_g

trans C2H

763

ONNO

NO dimer

¹A₁

cis C2V

764

S₂N₂

Disulfur dinitride

¹A_G

D_2h

765

CO₃

Carbon trioxide

¹A₁

C_2v

766

CS₃^--

Carbonotrithioate

767

NO₃^-

nitrate anion

¹A₁^'

D_3h

768

SO₃

Sulfur trioxide

¹A₁^'

D_3h

769

SO₃^--

Sulfate dianion

770

S₄

Sulfur tetramer

771

S₄

Sulfur tetramer

772

S₄

Sulfur tetramer

773

HNO₃

Nitric acid

¹A^'

C_s

774

NH₂NO₂

nitramide

¹A^'

C_s

775

C₃H₂O

Propadienal

776

C₃H₂O

Propadienal

777

C₂H₂O₂

Ethanedial

¹A_g

C_2h

778

H₂SO₃

Sulfurous acid

¹A^'

C_s

779

C₂H₃NO

Nitrosoethylene

780

CH₃NCO

methylisocyante

781

HOCH₂CN

cyanomethanol

782

CH₃NO₂

Methane, nitro-

¹A^'

C_s

783

NH₂COOH

Carbamic acid

¹A^'

C_s

784

NH₂COOH

Carbamic acid

¹A

C₁

785

H₃AlO₃

Aluminum hydroxide

786

CH₂CHCHO

Acrolein

¹A^'

C_s

787

CH₂CHCHO

Acrolein

788

NH₂CONH₂

Urea

¹A

C₂

789

NH₂CONH₂

Urea

¹A^'

C_s

790

NH₂CONH₂

Urea

¹A₁

C_2v

791

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

792

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

793

CH₃COCH₂

Acetonyl radical

²A^"

C_s

794

CH₂C(OH)NH₂

1-amino vinyl alchohol

795

CH₃C(OH)=NH

Ethaninidic acid

796

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

797

HCONHCH₃

N-methylformamide

¹A^'

CS cis

798

HCONHCH₃

N-methylformamide

¹A^'

CS trans

799

CH₃CSNH₂

Ethanethioamide

800

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

801

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

802

C₃H₅OH

Cyclopropanol

¹A

C₁

803

C₃H₆O

2-Propen-1-ol

¹A

C₁

804

C₃H₆O

Acetone enol

¹A^'

C_s

805

C₃H₆O

Oxetane

¹A₁

C_2v

806

C₃H₆O

Oxetane

¹A^'

C_s

807

CH₃CH₂CHO

Propanal

¹A^'

C_s

808

CH₃COCH₃

Acetone

¹A₁

C_2v

809

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

810

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

811

C₃H₇OH

1-Propanol

812

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

813

Li₂F₂

Lithium fluoride dimer

814

FNO₂

Nitryl fluoride

¹A₁

C_2v

815

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

816

ClONO

chlorine nitrite

¹A^'

CS cis

817

CF₂O

Carbonic difluoride

¹A₁

C_2v

818

CF₂O⁺

Carbonic difluoride cation

819

BF₃⁺

boron trifluoride cation

²B₂

C_2v

820

BF₃⁺

boron trifluoride cation

821

BClF₂

Chlorodifluoroborane

822

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

823

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

824

BCl₃⁺

Boron Trichloride cation

825

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

826

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

827

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

828

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

829

CF₂Cl

difluorochloromethyl radical

830

SiF₃

Silicon trifluoride radical

²A₁

C_3v

831

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

832

CFCl₂

dichlorofluoromethyl radical

833

CBr₃

tribromomethyl radical

834

ClO₂F

Chloryl fluoride

¹A^'

C_s

835

ClOOCl

Dichlorine dioxide

¹A

C₂

836

SSCl₂

Thiothionyl chloride

837

NF₃

Nitrogen trifluoride

¹A₁

C_3v

838

NCl₃

nitrogen trichloride

¹A₁

C_3v

839

AsCl₃

Arsenous trichloride

¹A₁

C_3v

840

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

841

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

842

ClF₃

Chlorine trifluoride

¹A₁

C_2v

843

HClO₃

Chloric Acid

¹A^'

C_s

844

HClO₃

Chloric Acid

¹A

C₁

845

CHF₃

Methane, trifluoro-

¹A₁

C_3v

846

SiHF₃

trifluorosilane

847

CHCl₃

Chloroform

¹A₁

C_3v

848

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

849

CHFClBr

fluorochlorobromomethane

¹A

C₁

850

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

851

CHBr₂F

dibromofluoromethane

852

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

853

AsF₃H⁺

Arsenic trifluoride, protonated

854

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

855

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

856

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

857

CHBrCHBr

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

858

CHBrCHBr

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

859

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

860

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

861

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

862

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

863

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

864

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

865

CH₂BrCH₂Cl

1-bromo-2-chloroethane

866

CH₂BrCH₂Cl

1-bromo-2-chloroethane

867

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

868

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

869

CH₂CHCH₂F

Allyl Fluoride

870

CH₂CHCH₂F

Allyl Fluoride

871

CH₃CHCHF

trans-1-Fluoro-1-propene

872

CH₂FCH₂OH

2-fluoroethanol

873

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

874

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

875

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

876

CH₂FCH₂CH₃

1-Fluoropropane

877

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

878

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

879

B₅H₉

pentaborane9

880

C₅H₄

pentatetraene

881

C₅H₆

Propellane

¹A₁

D_3h

882

C₅H₈

Bicyclo[1.1.1]pentane

883

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

884

CH₂N₄

1H-Tetrazole

¹A^'

C_s

885

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

886

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

887

C₄H₄N

pyrrolide radical

²A₂

C_2v

888

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

889

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

890

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

891

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

892

C₄H₅N

Pyrrole

¹A₁

C_2v

893

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

894

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

895

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

896

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

897

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

898

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

899

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

900

B₂O₃

diboron trioxide

901

B₂O₃

diboron trioxide

902

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

903

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

904

ONONO

Nitrosyl nitrite

¹A₁

C_2v

905

CHOOCHO

diformyl ether

906

C₃H₃NO

Isoxazole

¹A^'

C_s

907

C₃H₃NO

Oxazole

¹A^'

C_s

908

C₃H₃NS

Thiazole

909

C₄H₄O

Furan

¹A₁

C₂

910

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

911

C₄H₄Se

selenophene

912

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

913

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

914

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

915

CH₂CHSCHCH₂

Divinyl sulfide

916

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

917

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

918

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

919

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

920

C₄H₁₀O

Methyl propyl ether

¹A

C₁

921

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

922

C₄H₉SH

1-Butanethiol

923

BrONO₂

Bromine nitrate

¹A^'

C_s

924

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

925

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

926

TiF₄

Titanium tetrafluoride

¹A₁

T_d

927

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

928

GeF₄

Germanium tetrafluoride

¹A₁

T_d

929

CCl₄

Carbon tetrachloride

¹A₁

T_d

930

CBrCl₂F

bromodichlorofluoromethane

931

CBr₂ClF

dibromochlorofluoromethane

932

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

933

CFBr₃

fluorotribromomethane

¹A₁

C_3v

934

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

935

CBr₄

Carbon tetrabromide

¹A₁

T_d

936

SiBr₄

Silicon tetrabromide

¹A₁

T_d

937

GeBr₄

Germanium tetrabromide

938

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

939

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

940

SeF₄

Selenium tetrafluoride

941

SCl₄

Sulfur tetrachloride

942

CH₂ClCCCl

1,3-dichloropropyne

943

CHCl₂CCH

3,3-dichloropropyne

944

CHCl₂CHO

dichloroacetaldehyde

945

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

946

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

947

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

948

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

949

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

950

CH₂FCH₂CH₂F

1,3-difluoropropane

951

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

952

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

953

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

954

C₂H₂N₂O

Furazan

955

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

956

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

957

C₆H₂

hexatriyne

¹Σ_g

D_∞h

958

C₆H₆

Prismane

959

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

960

C₆H₆

Benzene

¹A_1g

D_6h

961

C₆H₆

Benzvalene

¹A₁

C_2v

962

C₆H₆

Dewar Benzene

963

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

964

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

965

C₆H₈

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

¹A^'

C_2h

966

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

967

C₆H₁₀

3-Hexyne

¹A₁

C_2v

968

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

969

C₆H₁₂

hex-1-ene

¹A^'

C_s

970

N₃P₃

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

971

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

972

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

973

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

974

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

975

C₃H₂O₃

vinylene carbonate

976

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

977

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

978

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

979

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

980

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

981

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

982

C₅H₆O

2H-Pyran

983

C₅H₆O

Pentadienal

984

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

985

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

986

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

987

C₅H₈O

Cyclopentanone

¹A

C₂

988

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

989

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

990

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

991

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

992

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

993

C₄F₂

difluorobutadiyne

994

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

995

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

996

C₂ClF₃

Ethene, chlorotrifluoro-

997

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

998

CFClCClF

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

¹A_G

C_2h

999

CFClCFCl

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

¹A₁

C_2v

1000

C₂Br₄

tetrabromoethene

1001

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1002

SiF₅^-

silicon pentafluoride anion

1003

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1004

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1005

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1006

CHFClCHClF

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

¹A_G

C_i

1007

CHFClCHFCl

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

¹A

C₂

1008

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1009

CHCl₂CHCl₂

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

1010

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1011

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1012

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1013

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1014

C₄H₈O₂

Butanoic acid

¹A

C₁

1015

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1016

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1017

CH(CN)₃

tricyanomethane

1018

HN=C=C(CN)₂

Dicyanoketenimine

1019

C₅H₄O₂

furfural

¹A^'

OCCO cis

1020

C₅H₄O₂

furfural

¹A^'

OCCO trans

1021

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1022

C₅H₈O₂

Acetylacetone

¹A

C₂

1023

C₇H₁₀

Norbornene

1024

C₆H₁₂O

Oxepane

1025

F₂CCCF₂

tetrafluoroallene

1026

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1027

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1028

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1029

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1030

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1031

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1032

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1033

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1034

C₈H₈

cubane

¹A_1G

O_h

1035

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1036

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1037

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1038

S₄N₄

Tetrasulfur tetranitride

1039

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1040

C₅H₉NO₂

Proline

¹A

C₁

1041

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1042

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1043

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1044

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1045

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1046

C₆H₄Cl₂

1,4-dichlorobenzene

1047

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1048

C₉H₂₀

Nonane

¹A₁

C_2v

1049

C(CN)₄

tetracyanomethane

¹A₁

T_d

1050

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1051

C₃F₆

hexafluoropropene

1052

C₈H₁₈O

1-Octanol

1053

C₁₀H₈

Azulene

¹A₁

C_2v

1054

C₁₀H₈

naphthalene

¹A_g

D_2h

1055

C₁₀H₁₀

bullvalene

1056

C₁₀H₂₂

Decane

¹A_G

C_2h

1057

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1058

C₁₂H₈

biphenylene

¹A_g

D_2h

1059

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1060

S₂F₁₀

disulphur decafluoride

1061

C₁₃H₁₀

Fluorene

1062

C₁₄H₁₄

Bibenzyl

¹A

C₂

1063

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1064

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1065

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li	Lithium atom	li
11	Li⁺	Lithium atom cation	li+
12	Na	Sodium atom	na
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K^-	Potassium atom anion	k-
16	K⁺	Potassium atom cation	k+
17	Cu	Copper atom	cu
18	Cu^-	Copper atom anion	cu-
19	Cu⁺	Copper atom cation	cu+
20	LiH	Lithium Hydride	lih
21	LiH^-	lithium hydride anion	lih-
22	NaH	sodium hydride	nah
23	NaH^-	sodium hydride anion	nah-
24	NaH⁺	sodium hydride cation	nah+
25	KH⁺	Potassium hydrogen cation	kh+
26	CuH	Copper monohydride	cuh
27	Be	Beryllium atom	be
28	Be^-	Beryllium atom anion	be-
29	Be⁺	Beryllium atom cation	be+
30	Mg	Magnesium atom	mg
31	Mg^-	Magnesium atom anion	mg-
32	Mg⁺	Magnesium atom cation	mg+
33	Ca	Calcium atom	ca
34	Ca^-	Calcium atom anion	ca-
35	Ca⁺	Calcium atom cation	ca+
36	Zn	Zinc atom	zn
37	Zn^-	Zinc atom anion	zn-
38	Zn⁺	Zinc atom cation	zn+
39	BeH^-	berylium monohydride anion	beh-
40	BeH⁺	beryllium monohydride cation	beh+
41	MgH^-	magnesium monohydride anion	mgh-
42	MgH⁺	magnesium monohydride cation	mgh+
43	CaH	Calcium monohydride	cah
44	CaH⁺	Calcium monohydride cation	cah+
45	ZnH	Zinc monohydride	znh
46	BeH₂	beryllium dihydride	beh2
47	CaH₂	Calcium Hydride	cah2
48	ZnH₂	Zinc hydride	znh2
49	B	Boron atom	b
50	B^-	Boron atom anion	b-
51	B⁺	Boron atom cation	b+
52	BH^-	boron monohydride anion	bh-
53	BH⁺	boron monohydride cation	bh+
54	AlH	aluminum monohydride	alh
55	AlH^-	aluminum monohydride anion	alh-
56	AlH⁺	aluminum monohydride cation	alh+
57	BH₂	boron dihydride	bh2
58	BH₂^-	boron dihydride anion	bh2-
59	BH₂⁺	Boron dihydride cation	bh2+
60	AlH₂	aluminum dihydride	alh2
61	AlH₂^-	aluminum dihydride anion	alh2-
62	AlH₂⁺	aluminum dihydride cation	alh2+
63	BH₃	boron trihydride	bh3
64	BH₃^-	boron trihydride anion	bh3-
65	AlH₃⁺	aluminum trihydride cation	alh3+
66	GaH₃	Gallium trihydride	gah3
67	AlH₄^-	Aluminum tetrahydride anion	alh4-
68	C^-	Carbon atom anion	c-
69	C⁺	Carbon atom cation	c+
70	Si	Silicon atom	si
71	Si⁺	Silicon atom cation	si+
72	Ti	Titanium atom	ti
73	Ti^-	Titanium atom anion	ti-
74	Ti⁺	Titanium atom cation	ti+
75	Sn	Tin atom	sn
76	Sn⁺	Tin cation	sn+
77	CH^-	methylidyne anion	ch-
78	CH⁺	Methylidyne cation	ch+
79	SiH^-	silicon monohydride anion	sih-
80	SiH₂^-	silicon dihydride anion	sih2-
81	SiH₂⁺	silicon dihydride cation	sih2+
82	GeH₂^-	germylene anion	geh2-
83	SiH₃^-	Silyl anion	sih3-
84	CD₄	methane-d4	cd4
85	CH₂D₂	methane-d2	ch2d2
86	CH₃D	methane-d	ch3d
87	CH₄⁺	Methane cation	ch4+
88	CHD₃	methane-d3	chd3
89	SiH₄⁺	Silane cation	sih4+
90	SnH₄	Stannane	snh4
91	N^-	Nitrogen atom anion	n-
92	N⁺	Nitrogen atom cation	n+
93	P^-	Phosphorus atom anion	p-
94	P⁺	Phosphorus atom cation	p+
95	Sb	Antimony atom	sb
96	NH	Imidogen	nh
97	NH^-	Imidogen anion	nh-
98	NH⁺	imidogen cation	nh+
99	PH^-	phosphorus monohydride anion	ph-
100	PH⁺	phosphorus monohydride cation	ph+
101	AsH⁺	Arsenic monohydride cation	ash+
102	SbH	Antimony monohydride	sbh
103	ND₂	Amidogen-d2	nd2
104	NH₂^-	amino anion	nh2-
105	PH₂	Phosphino radical	ph2
106	PH₂^-	Phosphino anion	ph2-
107	PH₂⁺	Phosphino cation	ph2+
108	AsH₂	Arsenic dihydride	ash2
109	AsH₂⁺	Arsenic dihydride cation	ash2+
110	ND₃	Ammonia-d3	nd3
111	SbH₃	Stibine	sbh3
112	O^-	Oxygen atom anion	o-
113	O⁺	Oxygen atom cation	o+
114	Cr	Chromium atom	cr
115	Te	Tellurium atom	te
116	Te⁺	Tellurium atom cation	te+
117	DO	Hydroxyl-d	od
118	DS	Mercapto-d	ds
119	TeH	Telluryl radical	teh
120	D₂O	Deuterium oxide	d2o
121	D₂S	Hydrogen sulfide-d2	d2s
122	H₂S^-	Hydrogen sulfide anion	h2s-
123	H₂Te	Hydrogen Telluride	h2te
124	Mn	Manganese atom	mn
125	I	Iodine atom	iodine
126	I^-	Iodine atom anion	iodine-
127	I⁺	Iodine atom cation	iodine+
128	DF	Hydrofluoric acid-d	df
129	DCl	Hydrochloric acid-d	dcl
130	HI	Hydrogen iodide	hi
131	HI⁺	Hydrogen iodide cation	hi+
132	H₂F⁺	dihydrogen fluoride cation	h2f+
133	H₂I⁺	Iodonium	h2i+
134	Ne^-	Neon atom anion	ne-
135	Ne⁺	Neon atom cation	ne+
136	Ar	Argon atom	ar
137	Ar^-	Argon atom anion	ar-
138	Ar⁺	Argon atom cation	ar+
139	Fe	Iron atom	fe
140	Xe	Xenon atom	xe
141	NeH⁺	neon hydrogen cation	neh+
142	XeH⁺	Xenon, protonated	xeh+
143	Co	Cobalt atom	cobalt
144	Ni	Nickel atom	ni
145	Li₂	Lithium diatomic	li2
146	Li₂^-	lithium diatomic anion	li2-
147	NaLi^-	lithium sodium anion	lina-
148	NaLi⁺	lithium sodium cation	lina+
149	LiK	Lithium Potassium	lik
150	NaK	Sodium Potassium	nak
151	K₂	Potassium diatomic	k2
152	Cu₂	Copper diatomic	cu2
153	LiBe	Lithium Beryllium	libe
154	LiMg	Lithium magnesium	limg
155	NaBe	Sodium Beryllium	nabe
156	NaMg	Sodium Magnesium	namg
157	Be₂^-	Beryllium diatomic anion	be2-
158	Be₂⁺	Beryllium diatomic cation	be2+
159	Mg₂^-	magnesium diatomic anion	mg2-
160	Mg₂⁺	magnesium diatomic cation	mg2+
161	B₂^-	Boron diatomic anion	b2-
162	Al₂	Aluminum diatomic	al2
163	Al₂^-	aluminum diatomic anion	al2-
164	Al₂⁺	aluminum diatomic cation	al2+
165	LiBH₄	Lithium borohydride	libh4
166	Al₂H₆	dialane	al2h6
167	LiC	Lithium Carbide	lic
168	BC	boron monocarbide	bc
169	BC^-	boron monocarbide anion	bc-
170	BC⁺	boron monocarbide cation	bc+
171	C₂^-	carbon diatomic anion	c2-
172	SiC^-	silicon monocarbide anion	sic-
173	SiC⁺	silicon monocarbide cation	sic+
174	Si₂	Silicon diatomic	si2
175	Si₂^-	silcon diatomic anion	si2-
176	Si₂⁺	silcon diatomic cation	si2+
177	Ge₂	Germanium diatomic	ge2
178	C₂H⁺	Ethynyl cation	c2h+
179	ZnCH₂	Zinc methylene	znch2
180	CCH₂	vinylidene	vinylidene
181	CuCH₃	monomethyl copper	cuch3
182	ZnCH₃	Zinc monomethyl	znch3
183	CH₃CH	methylmethylene	ch3ch
184	CH₂SiH₂	silaethylene	ch2sih2
185	C₂H₅^-	Ethyl anion	c2h5-
186	C₂H₅⁺	Ethyl cation	c2h5+
187	C₂H₆⁺	ethane cation	c2h6+
188	CH₃SiH₃	methyl silane	ch3sih3
189	GeH₃CH₃	methyl germane	geh3ch3
190	C₂H₇⁺	Ethane, protonated	c2h7+
191	LiN⁺	Lithium Nitride cation	lin+
192	BeN	Beryllium mononitride	ben
193	BeN^-	Beryllium mononitride anion	ben-
194	BN^-	boron nitride anion	bn-
195	AlN^-	aluminum mononitride anion	aln-
196	AlN⁺	aluminum mononitride cation	aln+
197	GaN	Gallium mononitride	gan
198	BN⁺	boron nitride cation	bn+
199	AlN	Aluminum nitride	aln
200	CN⁺	Cyano cation	cn+
201	CP	Carbon monophosphide	cp
202	CP^-	carbon monophosphide anion	cp-
203	CP⁺	carbon monophosphide cation	cp+
204	SiN	Silicon nitride	sin
205	SiN^-	silicon mononitride anion	sin-
206	SiN⁺	silicon mononitride cation	sin+
207	SiP^-	Silicon monophosphide anion	sip-
208	SiP⁺	Silicon monophosphide cation	sip+
209	TiN	Titanium mononitride	tin
210	PN^-	phosphorus nitride anion	pn-
211	PN⁺	phosphorus nitride cation	pn+
212	P₂^-	phosphorus diatomic anion	p2-
213	P₂⁺	phosphorus diatomic cation	p2+
214	AsN	Arsenic mononitride	asn
215	AsP	Arsenic monophosphide	asp
216	SbN	Antimony nitride	sbn
217	As₂	Arsenic diatomic	as2
218	HNB	hydrogen nitrogen boron	hnb
219	HNC	hydrogen isocyanide	hnc
220	HCN^-	Hydrogen cyanide anion	hcn-
221	HCP	Phosphaethyne	hcp
222	NNH	Dinitrogen monohydride	nnh
223	HPO	Hydrogen phosphorus oxide	hpo
224	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
225	CNH₂	Aminomethylidyne radical	cnh2
226	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
227	H₂CN	Dihydrogen cyanide radical	h2cn
228	H₂CN⁺	hydrocyanonium cation	h2cn+
229	HCNH	methyleneazane	hcnh
230	HCNH⁺	N-protonated HCN	hcnh+
231	CH₂PH	Phosphaethene	ch3p
232	P₂H₄	Diphosphine	p2h4
233	CH₃PH₂	Methyl phosphine	ch3ph2
234	CH₃NH₃⁺	protonated methylamine	ch3nh3+
235	LiO^-	lithium oxide anion	lio-
236	LiO⁺	lithium oxide cation	lio+
237	NaO^-	sodium oxide anion	nao-
238	NaO⁺	sodium oxide cation	nao+
239	CuO	Copper Monoxide	cuo
240	BeO	beryllium oxide	beo
241	BeO^-	Beryllium monoxide anion	beo-
242	BeO⁺	Beryllium monoxide cation	beo+
243	BeS	beryllium sulfide	bes
244	MgO	magnesium oxide	mgo
245	MgO^-	magnesium oxide anion	mgo-
246	MgO⁺	magnesium oxide cation	mgo+
247	MgS	magnesium sulfide	mgs
248	MgS^-	magnesium sulfide anion	mgs-
249	MgS⁺	magnesium sulfide cation	mgs+
250	ZnO	zinc monoxide	zno
251	ZnS	Zinc sulfide	zns
252	BeS^-	Beryllium monosulfide anion	bes-
253	BeS⁺	Beryllium monosulfide cation	bes+
254	BO^-	boron monoxide anion	bo-
255	AlO	Aluminum monoxide	alo
256	AlO^-	Aluminum monoxide anion	alo-
257	AlO⁺	aluminum monoxide cation	alo+
258	BS	boron sulfide	bs
259	BS^-	boron monosulfide anion	bs-
260	BS⁺	boron monosulfide cation	bs+
261	AlS	Aluminum sulfide	als
262	AlS^-	aluminum monosulfide anion	als-
263	AlS⁺	aluminum monosulfide cation	als+
264	BO⁺	boron monoxide cation	bo+
265	CS	carbon monosulfide	cs
266	CS^-	carbon monosulfide anion	cs-
267	CS⁺	carbon monosulfide cation	cs+
268	SiO^-	silicon monoxide anion	sio-
269	SiO⁺	silicon monoxide cation	sio+
270	SiS^-	silicon monosulfide anion	sis-
271	SiS⁺	silicon monosulfide cation	sis+
272	CSe^-	Carbon monoselenide anion	cse-
273	CSe⁺	Carbon monoselenide cation	cse+
274	NS^-	nitrogen sulfide anion	ns-
275	NS⁺	nitrogen sulfide cation	ns+
276	PO^-	phosphorus monoxide anion	po-
277	PO⁺	phosphorus monoxide cation	po+
278	PS^-	phosphorus monosulfide anion	ps-
279	PS⁺	phosphorus monosulfide cation	ps+
280	AsO	Arsenic monoxide	aso
281	SO^-	sulfur monoxide anion	so-
282	S₂^-	sulfur diatomic anion	s2-
283	S₂⁺	sulfur diatomic cation	s2+
284	SeO^-	selenium monoxide anion	seo-
285	SeO⁺	selenium monoxide cation	seo+
286	SeS	Selenium monosulfide	ses
287	SeS^-	selenium monosulfide anion	ses-
288	SeS⁺	selenium monosulfide cation	ses+
289	TeO	Tellurium monoxide	teo
290	Se₂^-	selenium diatomic anion	se2-
291	Se₂⁺	selenium diatomic cation	se2+
292	Te₂	Tellurium diatomic	te2
293	NaOH	sodium hydroxide	naoh
294	MgOH	magnesium hydroxide	mgoh
295	CaOH	Calcium monohydroxide	caoh
296	HCS	Thioformyl radical	hcs
297	HCS^-	Thioformyl anion	hcs-
298	HCS⁺	Thioformyl cation	hcs+
299	HNO^-	Nitrosyl hydride anion	hno-
300	HNS	Sulfur imide	hns
301	HNS^-	Sulfur imide anion	hns-
302	HO₂^-	Hydroperoxy anion	ho2-
303	HS₂	Thiosulfeno radical	hs2
304	HOCH	hydroxycarbene	hoch
305	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
306	CH₃O	Methoxy radical	ch3o
307	CH₃S	thiomethoxy	ch3s
308	NH₃O	Ammonia Oxide	nh3o
309	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
310	CH₃SeH	Methane selenol	ch3seh
311	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
312	H₂ONH₃	Water Ammonia Dimer	h2onh3
313	LiCl^-	lithium chloride anion	licl-
314	LiCl⁺	lithium chloride cation	licl+
315	NaF^-	sodium fluoride anion	naf-
316	KF	Potassium Fluoride	kf
317	NaCl^-	sodium chloride anion	nacl-
318	NaCl⁺	sodium chloride cation	nacl+
319	KCl	Potassium Chloride	kcl
320	CuF	Copper monofluoride	cuf
321	LiBr^-	lithium bromide anion	libr-
322	LiBr⁺	lithium bromide cation	libr+
323	CuCl	Copper monochloride	cucl
324	NaBr	Sodium Bromide	nabr
325	NaBr^-	sodium bromide anion	nabr-
326	NaBr⁺	sodium bromide cation	nabr+
327	KBr	Potassium Bromide	kbr
328	LiI	Lithium Iodide	lii
329	NaI	Sodium Iodide	nai
330	KI	Potassium Iodide	ki
331	LiF^-	lithium fluoride anion	lif-
332	BeF	Beryllium monofluoride	bef
333	BeF^-	Beryllium monofluoride anion	bef-
334	BeF⁺	Beryllium monofluoride cation	bef+
335	BeCl	beryllium monochloride	becl
336	MgF	Magnesium monofluoride	mgf
337	MgF^-	magnesium fluoride anion	mgf-
338	CaF	Calcium monofluoride	caf
339	MgCl	magnesium monochloride	mgcl
340	MgCl^-	magnesium monochloride anion	mgcl-
341	MgCl⁺	magnesium monochloride cation	mgcl+
342	CaCl	calcium monochloride	cacl
343	ZnF^-	Zinc monofluoride anion	znf-
344	ZnF⁺	Zinc monofluoride cation	znf+
345	ZnCl	Zinc monochloride	zncl
346	BeCl^-	beryllium monochloride anion	becl-
347	BeCl⁺	beryllium monochloride cation	becl+
348	BF^-	Boron monofluoride anion	bf-
349	BF⁺	Boron monofluoride cation	bf+
350	AlF^-	Aluminum monofluoride anion	alf-
351	AlF⁺	Aluminum monofluoride cation	alf+
352	BCl	boron monochloride	bcl
353	BCl^-	boron monochloride anion	bcl-
354	BCl⁺	boron monochloride cation	bcl+
355	AlCl^-	aluminum monochloride anion	alcl-
356	AlCl⁺	aluminum monochloride cation	alcl+
357	BBr	Boron monobromide	bbr
358	AlI	Aluminum monoiodide	ali
359	CF^-	carbon monofluoride anion	cf-
360	CF⁺	carbon monofluoride cation	cf+
361	CCl	carbon monochloride	ccl
362	CCl^-	carbon monochloride anion	ccl-
363	CCl⁺	carbon monochloride cation	ccl+
364	SiF^-	silicon monofluoride anion	sif-
365	SiCl^-	silicon monochloride anion	sicl-
366	SiCl⁺	silicon monochloride cation	sicl+
367	NF	nitrogen fluoride	nf
368	NF^-	nitrogen monofluorine anion	nf-
369	NF⁺	nitrogen monofluoirde cation	nf+
370	NCl^-	nitrogen monochloride anion	ncl-
371	NCl⁺	nitrogen monochloride cation	ncl+
372	PF	phosphorus monofluoride	pf
373	PF^-	phosphorus monofluoride anion	pf-
374	PF⁺	phosphorus monofluoride cation	pf+
375	PCl	phosphorus chloride	pcl
376	PCl^-	phosphorus monochloride anion	pcl-
377	PCl⁺	phosphorus monochloride cation	pcl+
378	NBr	nitrogen monobromide	nbr
379	SbF	Antimony monofluoride	sbf
380	SbCl	Antimony monochloride	sbcl
381	FO^-	flourine oxide anion	fo-
382	FO⁺	fluorine monoxide cation	fo+
383	ClO^-	chlorine monoxide anion	clo-
384	SF^-	sulfur monofluoride anion	sf-
385	SCl^-	sulfur monochloride anion	scl-
386	BrO^-	Bromine monoxide anion	bro-
387	IO	Iodine monoxide	io
388	ClF^-	clorine monofluoride anion	clf-
389	BrF^-	bromine fluoride anion	brf-
390	BrF⁺	bromine fluoride cation	brf+
391	BrCl^-	bromine chloride anion	brcl-
392	BrCl⁺	bromine chloride cation	brcl+
393	IF	Iodine monofluoride	if
394	ICl	Iodine monochloride	icl
395	IBr	Iodine monobromide	ibr
396	I₂	Iodine diatomic	i2
397	I₂⁺	Iodine diatomic cation	i2+
398	HCCl	Chloromethylene	hccl
399	CHBr	bromomethylene	chbr
400	DOCl	Hypochlorous acid-d	docl
401	HOBr	Hypobromous acid	hobr
402	HOBr⁺	Hypobromous acid cation	hobr+
403	HOI	Hypoiodous acid	hoi
404	FHF	Hydrogen difluoride	fhf
405	FHF^-	Hydrogen difluoride anion	fhf-
406	NH₂F	monofluoroamine	nh2f
407	H₂F₂	Hydrogen fluoride dimer	h2f2
408	CD₃F	methylfluoride-d3	cd3f
409	CD₃Cl	methyl chloride d3	cd3cl
410	CH₃I	methyl iodide	ch3i
411	SiH₃I	Silyl Iodide	sih3i
412	Ne₂	Neon diatomic	ne2
413	C₃⁺	carbon trimer cation	c3+
414	C₃H₃	Propargyl radical	propargyl
415	C₃H₃^-	Propargyl anion	c3h3-
416	C₃H₃⁺	cyclopropenyl cation	cpr+
417	C₃H₃⁺	Propargyl cation	c3h3+
418	C₃H₅⁺	Allyl cation	allyl+
419	CH₃CHCH	1-propenyl radical	ch3chch
420	Zn(CH₃)₂	dimethyl zinc	dmz
421	SiH₂(CH₃)₂	dimethylsilane	dms
422	CuCN	Copper cyanide	cucn
423	N₃^-	azide anion	n3-
424	HCNN	diazomethyl radical	hcnn
425	CH₂N₂	diazirine	ch2n2
426	CH₂NN	diazomethane	ch2nn
427	CH₃CN⁺	Acetonitrile cation	ch3cn+
428	CH₃NC	methyl isocyanide	ch3nc
429	CH₃CHN	methylmethaniminyl radical	ch3chn
430	NHCHNH₂	aminomethanimine	cn2h4
431	C₂H₅N	Aziridine	c2h5n
432	CH₂CHNH₂	aminoethene	aminoethene
433	CH₂NCH₃	N-methylmethanimine	nmm
434	CH₃CHNH	ethanimine	ethanimine
435	NH₂BHNH₂	diaminoborane	nh2bhnh2
436	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
437	CH₃NHCH₃	Dimethylamine	ch3nhch3
438	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
439	Li₂O⁺	dilithium oxide cation	li2o+
440	CNO^-	fulminate	cno-
441	NCO^-	cyanate	nco-
442	SCN	thiocyanato radical	scn
443	SCN^-	thiocyanide anion	scn-
444	BO₂	Boron dioxide	bo2
445	BO₂^-	Boron dioxide anion	bo2-
446	BO₂⁺	Boron dioxide cation	bo2+
447	N₂O⁺	Nitrous oxide cation	n2o+
448	NNS	Nitrogen sulfide	nns
449	PPO	Phosphorus oxide phosphide	ppo
450	CO₂^-	Carbon dioxide anion	co2-
451	CO₂⁺	Carbon dioxide cation	co2+
452	OCS⁺	Carbonyl sulfide cation	cos+
453	SiO₂	silicon dioxide	sio2
454	CS₂^-	Carbon disulfide anion	cs2-
455	CS₂⁺	Carbon disulfide cation	cs2+
456	GeS₂	Germanium disulfide	ges2
457	SCTe	Carbon sulfide Telluride	scte
458	NO₂^-	Nitrogen dioxide anion	no2-
459	PO₂	Phosphorus dioxide	po2
460	PO₂^-	Phosphorus dioxide anion	po2-
461	PO₂⁺	Phosphorus dioxide cation	po2+
462	AsO₂	Aresenic dioxide	aso2
463	O₃^-	Ozone anion	o3-
464	O₃⁺	Ozone cation	o3+
465	SO₂^-	Sulfur dioxide anion	so2-
466	SO₂⁺	Sulfur dioxide cation	so2+
467	S₃^-	Sulfur trimer anion	s3-
468	TeO₂	Tellurium Dioxide	teo2
469	CS₂H⁺	Carbon disulfide, protonated	cs2h+
470	HNCO	Isocyanic acid	hnco
471	HOCN	cyanic acid	hocn
472	HCO₂^-	formate anion	hco2-
473	HNNO	nitrosoazane	hnno
474	HCOO	formate neutral radical	hcoo
475	HOCO⁺	Hydrocarboxyl cation	hoco+
476	HNO₂	Nitrous acid	hno2
477	HNO₂⁺	nitrous acid cation	hno2+
478	CH₂CO⁺	Ketene cation	ch2co+
479	HCCOH	ethynol	hccoh
480	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
481	CH₂O₂	Dioxirane	diox
482	H₂O₃	Hydrogen trioxide	h2o3
483	NaOCH₃	Sodium methoxide	naoch3
484	CH₂CHO	Vinyloxy radical	ch2cho
485	CH₃CO	Acetyl radical	ch3co
486	CH₃CO^-	Acetyl anion	ch3co-
487	CH₃CO⁺	acetyl cation	ch3co+
488	CHONH₂	formamide	formamide
489	CH₂OOH	CH2OOH radical	ch2ooh
490	CH₃OO	methylperoxy radical	ch3oo
491	CH₃OO^-	methylperoxy anion	ch3oo-
492	CH₃OO⁺	methylperoxy cation	ch3oo+
493	CH₂CHOH	ethenol	ch2choh
494	H₂CONH₂⁺	protonated formamide	h2conh2+
495	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
496	CH₂(OH)₂	methanediol	ch2o2h2
497	CH₃OOH	Methyl peroxide	ch3ooh
498	H₂OH₂CO	water formaldehyde dimer	h2oh2co
499	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
500	CH₃CH₂O	Ethoxy radical	ethoxy

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

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

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

N⁺

Nitrogen atom cation

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

100

PH⁺

phosphorus monohydride cation

ph+

101

AsH⁺

Arsenic monohydride cation

ash+

102

SbH

Antimony monohydride

sbh

103

ND₂

Amidogen-d2

nd2

104

NH₂^-

amino anion

nh2-

105

PH₂

Phosphino radical

ph2

106

PH₂^-

Phosphino anion

ph2-

107

PH₂⁺

Phosphino cation

ph2+

108

AsH₂

Arsenic dihydride

ash2

109

AsH₂⁺

Arsenic dihydride cation

ash2+

110

ND₃

Ammonia-d3

nd3

111

SbH₃

Stibine

sbh3

112

O^-

Oxygen atom anion

113

O⁺

Oxygen atom cation

114

Chromium atom

115

Tellurium atom

116

Te⁺

Tellurium atom cation

te+

117

Hydroxyl-d

118

Mercapto-d

119

TeH

Telluryl radical

teh

120

D₂O

Deuterium oxide

d2o

121

D₂S

Hydrogen sulfide-d2

d2s

122

H₂S^-

Hydrogen sulfide anion

h2s-

123

H₂Te

Hydrogen Telluride

h2te

124

Manganese atom

125

Iodine atom

iodine

126

I^-

Iodine atom anion

iodine-

127

I⁺

Iodine atom cation

iodine+

128

Hydrofluoric acid-d

129

DCl

Hydrochloric acid-d

dcl

130

Hydrogen iodide

131

HI⁺

Hydrogen iodide cation

hi+

132

H₂F⁺

dihydrogen fluoride cation

h2f+

133

H₂I⁺

Iodonium

h2i+

134

Ne^-

Neon atom anion

ne-

135

Ne⁺

Neon atom cation

ne+

136

Argon atom

137

Ar^-

Argon atom anion

ar-

138

Ar⁺

Argon atom cation

ar+

139

Iron atom

140

Xenon atom

141

NeH⁺

neon hydrogen cation

neh+

142

XeH⁺

Xenon, protonated

xeh+

143

Cobalt atom

cobalt

144

Nickel atom

145

Li₂

Lithium diatomic

li2

146

Li₂^-

lithium diatomic anion

li2-

147

NaLi^-

lithium sodium anion

lina-

148

NaLi⁺

lithium sodium cation

lina+

149

LiK

Lithium Potassium

lik

150

NaK

Sodium Potassium

nak

151

K₂

Potassium diatomic

152

Cu₂

Copper diatomic

cu2

153

LiBe

Lithium Beryllium

libe

154

LiMg

Lithium magnesium

limg

155

NaBe

Sodium Beryllium

nabe

156

NaMg

Sodium Magnesium

namg

157

Be₂^-

Beryllium diatomic anion

be2-

158

Be₂⁺

Beryllium diatomic cation

be2+

159

Mg₂^-

magnesium diatomic anion

mg2-

160

Mg₂⁺

magnesium diatomic cation

mg2+

161

B₂^-

Boron diatomic anion

b2-

162

Al₂

Aluminum diatomic

al2

163

Al₂^-

aluminum diatomic anion

al2-

164

Al₂⁺

aluminum diatomic cation

al2+

165

LiBH₄

Lithium borohydride

libh4

166

Al₂H₆

dialane

al2h6

167

LiC

Lithium Carbide

lic

168

boron monocarbide

169

BC^-

boron monocarbide anion

bc-

170

BC⁺

boron monocarbide cation

bc+

171

C₂^-

carbon diatomic anion

c2-

172

SiC^-

silicon monocarbide anion

sic-

173

SiC⁺

silicon monocarbide cation

sic+

174

Si₂

Silicon diatomic

si2

175

Si₂^-

silcon diatomic anion

si2-

176

Si₂⁺

silcon diatomic cation

si2+

177

Ge₂

Germanium diatomic

ge2

178

C₂H⁺

Ethynyl cation

c2h+

179

ZnCH₂

Zinc methylene

znch2

180

CCH₂

vinylidene

181

CuCH₃

monomethyl copper

cuch3

182

ZnCH₃

Zinc monomethyl

znch3

183

CH₃CH

methylmethylene

ch3ch

184

CH₂SiH₂

silaethylene

ch2sih2

185

C₂H₅^-

Ethyl anion

c2h5-

186

C₂H₅⁺

Ethyl cation

c2h5+

187

C₂H₆⁺

ethane cation

c2h6+

188

CH₃SiH₃

methyl silane

ch3sih3

189

GeH₃CH₃

methyl germane

geh3ch3

190

C₂H₇⁺

Ethane, protonated

c2h7+

191

LiN⁺

Lithium Nitride cation

lin+

192

BeN

Beryllium mononitride

ben

193

BeN^-

Beryllium mononitride anion

ben-

194

BN^-

boron nitride anion

bn-

195

AlN^-

aluminum mononitride anion

aln-

196

AlN⁺

aluminum mononitride cation

aln+

197

GaN

Gallium mononitride

gan

198

BN⁺

boron nitride cation

bn+

199

AlN

Aluminum nitride

aln

200

CN⁺

Cyano cation

cn+

201

Carbon monophosphide

202

CP^-

carbon monophosphide anion

cp-

203

CP⁺

carbon monophosphide cation

cp+

204

SiN

Silicon nitride

sin

205

SiN^-

silicon mononitride anion

sin-

206

SiN⁺

silicon mononitride cation

sin+

207

SiP^-

Silicon monophosphide anion

sip-

208

SiP⁺

Silicon monophosphide cation

sip+

209

TiN

Titanium mononitride

tin

210

PN^-

phosphorus nitride anion

pn-

211

PN⁺

phosphorus nitride cation

pn+

212

P₂^-

phosphorus diatomic anion

p2-

213

P₂⁺

phosphorus diatomic cation

p2+

214

AsN

Arsenic mononitride

asn

215

AsP

Arsenic monophosphide

asp

216

SbN

Antimony nitride

sbn

217

As₂

Arsenic diatomic

as2

218

HNB

hydrogen nitrogen boron

hnb

219

HNC

hydrogen isocyanide

hnc

220

HCN^-

Hydrogen cyanide anion

hcn-

221

HCP

Phosphaethyne

hcp

222

NNH

Dinitrogen monohydride

nnh

223

HPO

Hydrogen phosphorus oxide

hpo

224

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

225

CNH₂

Aminomethylidyne radical

cnh2

226

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

227

H₂CN

Dihydrogen cyanide radical

h2cn

228

H₂CN⁺

hydrocyanonium cation

h2cn+

229

HCNH

methyleneazane

hcnh

230

HCNH⁺

N-protonated HCN

hcnh+

231

CH₂PH

Phosphaethene

ch3p

232

P₂H₄

Diphosphine

p2h4

233

CH₃PH₂

Methyl phosphine

ch3ph2

234

CH₃NH₃⁺

protonated methylamine

ch3nh3+

235

LiO^-

lithium oxide anion

lio-

236

LiO⁺

lithium oxide cation

lio+

237

NaO^-

sodium oxide anion

nao-

238

NaO⁺

sodium oxide cation

nao+

239

CuO

Copper Monoxide

cuo

240

BeO

beryllium oxide

beo

241

BeO^-

Beryllium monoxide anion

beo-

242

BeO⁺

Beryllium monoxide cation

beo+

243

BeS

beryllium sulfide

bes

244

MgO

magnesium oxide

mgo

245

MgO^-

magnesium oxide anion

mgo-

246

MgO⁺

magnesium oxide cation

mgo+

247

MgS

magnesium sulfide

mgs

248

MgS^-

magnesium sulfide anion

mgs-

249

MgS⁺

magnesium sulfide cation

mgs+

250

ZnO

zinc monoxide

zno

251

ZnS

Zinc sulfide

zns

252

BeS^-

Beryllium monosulfide anion

bes-

253

BeS⁺

Beryllium monosulfide cation

bes+

254

BO^-

boron monoxide anion

bo-

255

AlO

Aluminum monoxide

alo

256

AlO^-

Aluminum monoxide anion

alo-

257

AlO⁺

aluminum monoxide cation

alo+

258

boron sulfide

259

BS^-

boron monosulfide anion

bs-

260

BS⁺

boron monosulfide cation

bs+

261

AlS

Aluminum sulfide

als

262

AlS^-

aluminum monosulfide anion

als-

263

AlS⁺

aluminum monosulfide cation

als+

264

BO⁺

boron monoxide cation

bo+

265

carbon monosulfide

266

CS^-

carbon monosulfide anion

cs-

267

CS⁺

carbon monosulfide cation

cs+

268

SiO^-

silicon monoxide anion

sio-

269

SiO⁺

silicon monoxide cation

sio+

270

SiS^-

silicon monosulfide anion

sis-

271

SiS⁺

silicon monosulfide cation

sis+

272

CSe^-

Carbon monoselenide anion

cse-

273

CSe⁺

Carbon monoselenide cation

cse+

274

NS^-

nitrogen sulfide anion

ns-

275

NS⁺

nitrogen sulfide cation

ns+

276

PO^-

phosphorus monoxide anion

po-

277

PO⁺

phosphorus monoxide cation

po+

278

PS^-

phosphorus monosulfide anion

ps-

279

PS⁺

phosphorus monosulfide cation

ps+

280

AsO

Arsenic monoxide

aso

281

SO^-

sulfur monoxide anion

so-

282

S₂^-

sulfur diatomic anion

s2-

283

S₂⁺

sulfur diatomic cation

s2+

284

SeO^-

selenium monoxide anion

seo-

285

SeO⁺

selenium monoxide cation

seo+

286

SeS

Selenium monosulfide

ses

287

SeS^-

selenium monosulfide anion

ses-

288

SeS⁺

selenium monosulfide cation

ses+

289

TeO

Tellurium monoxide

teo

290

Se₂^-

selenium diatomic anion

se2-

291

Se₂⁺

selenium diatomic cation

se2+

292

Te₂

Tellurium diatomic

te2

293

NaOH

sodium hydroxide

naoh

294

MgOH

magnesium hydroxide

mgoh

295

CaOH

Calcium monohydroxide

caoh

296

HCS

Thioformyl radical

hcs

297

HCS^-

Thioformyl anion

hcs-

298

HCS⁺

Thioformyl cation

hcs+

299

HNO^-

Nitrosyl hydride anion

hno-

300

HNS

Sulfur imide

hns

301

HNS^-

Sulfur imide anion

hns-

302

HO₂^-

Hydroperoxy anion

ho2-

303

HS₂

Thiosulfeno radical

hs2

304

HOCH

hydroxycarbene

hoch

305

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

306

CH₃O

Methoxy radical

ch3o

307

CH₃S

thiomethoxy

ch3s

308

NH₃O

Ammonia Oxide

nh3o

309

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

310

CH₃SeH

Methane selenol

ch3seh

311

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

312

H₂ONH₃

Water Ammonia Dimer

h2onh3

313

LiCl^-

lithium chloride anion

licl-

314

LiCl⁺

lithium chloride cation

licl+

315

NaF^-

sodium fluoride anion

naf-

316

Potassium Fluoride

317

NaCl^-

sodium chloride anion

nacl-

318

NaCl⁺

sodium chloride cation

nacl+

319

KCl

Potassium Chloride

kcl

320

CuF

Copper monofluoride

cuf

321

LiBr^-

lithium bromide anion

libr-

322

LiBr⁺

lithium bromide cation

libr+

323

CuCl

Copper monochloride

cucl

324

NaBr

Sodium Bromide

nabr

325

NaBr^-

sodium bromide anion

nabr-

326

NaBr⁺

sodium bromide cation

nabr+

327

KBr

Potassium Bromide

kbr

328

LiI

Lithium Iodide

lii

329

NaI

Sodium Iodide

nai

330

Potassium Iodide

331

LiF^-

lithium fluoride anion

lif-

332

BeF

Beryllium monofluoride

bef

333

BeF^-

Beryllium monofluoride anion

bef-

334

BeF⁺

Beryllium monofluoride cation

bef+

335

BeCl

beryllium monochloride

becl

336

MgF

Magnesium monofluoride

mgf

337

MgF^-

magnesium fluoride anion

mgf-

338

CaF

Calcium monofluoride

caf

339

MgCl

magnesium monochloride

mgcl

340

MgCl^-

magnesium monochloride anion

mgcl-

341

MgCl⁺

magnesium monochloride cation

mgcl+

342

CaCl

calcium monochloride

cacl

343

ZnF^-

Zinc monofluoride anion

znf-

344

ZnF⁺

Zinc monofluoride cation

znf+

345

ZnCl

Zinc monochloride

zncl

346

BeCl^-

beryllium monochloride anion

becl-

347

BeCl⁺

beryllium monochloride cation

becl+

348

BF^-

Boron monofluoride anion

bf-

349

BF⁺

Boron monofluoride cation

bf+

350

AlF^-

Aluminum monofluoride anion

alf-

351

AlF⁺

Aluminum monofluoride cation

alf+

352

BCl

boron monochloride

bcl

353

BCl^-

boron monochloride anion

bcl-

354

BCl⁺

boron monochloride cation

bcl+

355

AlCl^-

aluminum monochloride anion

alcl-

356

AlCl⁺

aluminum monochloride cation

alcl+

357

BBr

Boron monobromide

bbr

358

AlI

Aluminum monoiodide

ali

359

CF^-

carbon monofluoride anion

cf-

360

CF⁺

carbon monofluoride cation

cf+

361

CCl

carbon monochloride

ccl

362

CCl^-

carbon monochloride anion

ccl-

363

CCl⁺

carbon monochloride cation

ccl+

364

SiF^-

silicon monofluoride anion

sif-

365

SiCl^-

silicon monochloride anion

sicl-

366

SiCl⁺

silicon monochloride cation

sicl+

367

nitrogen fluoride

368

NF^-

nitrogen monofluorine anion

nf-

369

NF⁺

nitrogen monofluoirde cation

nf+

370

NCl^-

nitrogen monochloride anion

ncl-

371

NCl⁺

nitrogen monochloride cation

ncl+

372

phosphorus monofluoride

373

PF^-

phosphorus monofluoride anion

pf-

374

PF⁺

phosphorus monofluoride cation

pf+

375

PCl

phosphorus chloride

pcl

376

PCl^-

phosphorus monochloride anion

pcl-

377

PCl⁺

phosphorus monochloride cation

pcl+

378

NBr

nitrogen monobromide

nbr

379

SbF

Antimony monofluoride

sbf

380

SbCl

Antimony monochloride

sbcl

381

FO^-

flourine oxide anion

fo-

382

FO⁺

fluorine monoxide cation

fo+

383

ClO^-

chlorine monoxide anion

clo-

384

SF^-

sulfur monofluoride anion

sf-

385

SCl^-

sulfur monochloride anion

scl-

386

BrO^-

Bromine monoxide anion

bro-

387

Iodine monoxide

388

ClF^-

clorine monofluoride anion

clf-

389

BrF^-

bromine fluoride anion

brf-

390

BrF⁺

bromine fluoride cation

brf+

391

BrCl^-

bromine chloride anion

brcl-

392

BrCl⁺

bromine chloride cation

brcl+

393

Iodine monofluoride

394

ICl

Iodine monochloride

icl

395

IBr

Iodine monobromide

ibr

396

I₂

Iodine diatomic

397

I₂⁺

Iodine diatomic cation

i2+

398

HCCl

Chloromethylene

hccl

399

CHBr

bromomethylene

chbr

400

DOCl

Hypochlorous acid-d

docl

401

HOBr

Hypobromous acid

hobr

402

HOBr⁺

Hypobromous acid cation

hobr+

403

HOI

Hypoiodous acid

hoi

404

FHF

Hydrogen difluoride

fhf

405

FHF^-

Hydrogen difluoride anion

fhf-

406

NH₂F

monofluoroamine

nh2f

407

H₂F₂

Hydrogen fluoride dimer

h2f2

408

CD₃F

methylfluoride-d3

cd3f

409

CD₃Cl

methyl chloride d3

cd3cl

410

CH₃I

methyl iodide

ch3i

411

SiH₃I

Silyl Iodide

sih3i

412

Ne₂

Neon diatomic

ne2

413

C₃⁺

carbon trimer cation

c3+

414

C₃H₃

Propargyl radical

propargyl

415

C₃H₃^-

Propargyl anion

c3h3-

416

C₃H₃⁺

cyclopropenyl cation

cpr+

417

C₃H₃⁺

Propargyl cation

c3h3+

418

C₃H₅⁺

Allyl cation

allyl+

419

CH₃CHCH

1-propenyl radical

ch3chch

420

Zn(CH₃)₂

dimethyl zinc

dmz

421

SiH₂(CH₃)₂

dimethylsilane

dms

422

CuCN

Copper cyanide

cucn

423

N₃^-

azide anion

n3-

424

HCNN

diazomethyl radical

hcnn

425

CH₂N₂

diazirine

ch2n2

426

CH₂NN

diazomethane

ch2nn

427

CH₃CN⁺

Acetonitrile cation

ch3cn+

428

CH₃NC

methyl isocyanide

ch3nc

429

CH₃CHN

methylmethaniminyl radical

ch3chn

430

NHCHNH₂

aminomethanimine

cn2h4

431

C₂H₅N

Aziridine

c2h5n

432

CH₂CHNH₂

aminoethene

433

CH₂NCH₃

N-methylmethanimine

nmm

434

CH₃CHNH

ethanimine

435

NH₂BHNH₂

diaminoborane

nh2bhnh2

436

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

437

CH₃NHCH₃

Dimethylamine

ch3nhch3

438

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

439

Li₂O⁺

dilithium oxide cation

li2o+

440

CNO^-

fulminate

cno-

441

NCO^-

cyanate

nco-

442

SCN

thiocyanato radical

scn

443

SCN^-

thiocyanide anion

scn-

444

BO₂

Boron dioxide

bo2

445

BO₂^-

Boron dioxide anion

bo2-

446

BO₂⁺

Boron dioxide cation

bo2+

447

N₂O⁺

Nitrous oxide cation

n2o+

448

NNS

Nitrogen sulfide

nns

449

PPO

Phosphorus oxide phosphide

ppo

450

CO₂^-

Carbon dioxide anion

co2-

451

CO₂⁺

Carbon dioxide cation

co2+

452

OCS⁺

Carbonyl sulfide cation

cos+

453

SiO₂

silicon dioxide

sio2

454

CS₂^-

Carbon disulfide anion

cs2-

455

CS₂⁺

Carbon disulfide cation

cs2+

456

GeS₂

Germanium disulfide

ges2

457

SCTe

Carbon sulfide Telluride

scte

458

NO₂^-

Nitrogen dioxide anion

no2-

459

PO₂

Phosphorus dioxide

po2

460

PO₂^-

Phosphorus dioxide anion

po2-

461

PO₂⁺

Phosphorus dioxide cation

po2+

462

AsO₂

Aresenic dioxide

aso2

463

O₃^-

Ozone anion

o3-

464

O₃⁺

Ozone cation

o3+

465

SO₂^-

Sulfur dioxide anion

so2-

466

SO₂⁺

Sulfur dioxide cation

so2+

467

S₃^-

Sulfur trimer anion

s3-

468

TeO₂

Tellurium Dioxide

teo2

469

CS₂H⁺

Carbon disulfide, protonated

cs2h+

470

HNCO

Isocyanic acid

hnco

471

HOCN

cyanic acid

hocn

472

HCO₂^-

formate anion

hco2-

473

HNNO

nitrosoazane

hnno

474

HCOO

formate neutral radical

hcoo

475

HOCO⁺

Hydrocarboxyl cation

hoco+

476

HNO₂

Nitrous acid

hno2

477

HNO₂⁺

nitrous acid cation

hno2+

478

CH₂CO⁺

Ketene cation

ch2co+

479

HCCOH

ethynol

hccoh

480

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

481

CH₂O₂

Dioxirane

diox

482

H₂O₃

Hydrogen trioxide

h2o3

483

NaOCH₃

Sodium methoxide

naoch3

484

CH₂CHO

Vinyloxy radical

ch2cho

485

CH₃CO

Acetyl radical

ch3co

486

CH₃CO^-

Acetyl anion

ch3co-

487

CH₃CO⁺

acetyl cation

ch3co+

488

CHONH₂

formamide

489

CH₂OOH

CH2OOH radical

ch2ooh

490

CH₃OO

methylperoxy radical

ch3oo

491

CH₃OO^-

methylperoxy anion

ch3oo-

492

CH₃OO⁺

methylperoxy cation

ch3oo+

493

CH₂CHOH

ethenol

ch2choh

494

H₂CONH₂⁺

protonated formamide

h2conh2+

495

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

496

CH₂(OH)₂

methanediol

ch2o2h2

497

CH₃OOH

Methyl peroxide

ch3ooh

498

H₂OH₂CO

water formaldehyde dimer

h2oh2co

499

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

500

CH₃CH₂O

Ethoxy radical

ethoxy

501

CH₃OCH₂

methoxymethyl radical

ch3och2

502

CH₃OHH₂O

methanol water dimer

ch3ohh2o

503

H₂OCH₃OH

water methanol dimer

h2och3oh

504

ZnF₂

Zinc difluoride

znf2

505

FCN

Cyanogen fluoride

fcn

506

ClCN

chlorocyanogen

clcn

507

ICN

Cyanogen iodide

icn

508

BeF₂

Beryllium fluoride

bef2

509

MgF₂

Magnesium fluoride

mgf2

510

BeCl₂

Beryllium chloride

becl2

511

MgCl₂

Magnesium dichloride

mgcl2

512

CaCl₂

Calcium Chloride

cacl2

513

ZnCl₂

Zinc dichloride

zncl2

514

CaF₂

Calcium difluoride

caf2

515

BrNO

Nitrosyl bromide

brno

516

INO

Nitrosyl iodide

ino

517

CF₂^-

Difluoromethylene anion

cf2-

518

CF₂⁺

Difluoromethylene cation

cf2+

519

CCl₂

dichloromethylene

ccl2

520

CCl₂^-

dichloromethylene anion

ccl2-

521

CCl₂⁺

dichloromethylene cation

ccl2+

522

SiCl₂

Dichlorosilylene

sicl2

523

GeF₂

Germanium difluoride

gef2

524

FOO

Dioxygen monofluoride radical

foo

525

ClOO

chloroperoxy radical

cloo

526

ClOO⁺

chloroperoxy cation

cloo+

527

OClO⁺

Chlorine dioxide cation

oclo+

528

ClS₂

Sulfur chloride

cls2

529

NF₂

Difluoroamino radical

nf2

530

NF₂⁺

Difluoroamino cation

nf2+

531

F₂O

Difluorine monoxide

f2o

532

SF₂^-

sulfur difluoride anion

sf2-

533

SF₂⁺

sulfur difluoride cation

sf2+

534

Cl₂O

Dichlorine monoxide

cl2o

535

BrOCl

Bromine hypochlorite

brocl

536

BrOBr

Bromine oxide

brobr

537

F₃^-

trifluoride anion

f3-

538

Cl₃^-

trichloride anion

cl3-

539

I₃^-

triiodide

i3-

540

HCCF⁺

fluoroacetylene cation

hccf+

541

HFCO

formyl fluoride

hfco

542

COHCl

Formyl chloride

cohcl

543

COHBr

Formyl bromide

cohbr

544

BHF₂

Difluoroborane

bhf2

545

BHCl₂

Borane, dichloro-

bhcl2

546

HOClO

Chlorous acid

hoclo

547

CH₂FCl

fluorochloromethane

ch2fcl

548

CH₂FI

fluoroiodomethane

ch2fi

549

CH₂ClI

chloroiodomethane

ch2cli

550

CH₂BrI

bromoiodomethane

ch2bri

551

CH₂I₂

Diiodomethane

ch2i2

552

CH₂CHF⁺

fluoroethene cation

ch2chf+

553

C₂H₃Cl

Ethene, chloro-

ch2chcl

554

C₂H₃Br

vinyl bromide

c2h3br

555

C₂H₃I

Vinyl iodide

c2h3i

556

CH₃OCl

methyl hypochlorite

ch3ocl

557

C₂H₅F

fluoroethane

c2h5f

558

CH₃CH₂Cl

Ethyl chloride

c2h5cl

559

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

560

C₂H₅I

Ethyl iodide

c2h5i

561

KrF₂

Krypton difluoride

krf2

562

XeF₂

Xenon difluoride

xef2

563

C₄⁺

Carbon tetramer cation

c4+

564

C₂H₃CCH

1-Buten-3-yne

c2h3cch

565

C₄H₄

cyclobutadiene

cbd

566

H₂CCCCH₂

Butatriene

h2cccch2

567

C₄H₆

Cyclobutene

c822355

568

C₄H₆

Methylenecyclopropane

c6142730

569

CH₂CCHCH₃

1,2-Butadiene

butad12

570

CH₂CHCHCH₂

1,3-Butadiene

c106990

571

CH₃CCCH₃

2-Butyne

c503173

572

CH₃CHCHCH₂

methylallyl radical

c4h7

573

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

574

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

575

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

576

B(CH₃)₃

trimethylborane

bme3

577

Al(CH₃)₃

trimethyl aluminum

tma

578

C(CH₃)₃

Tert-butyl radical

tbutyl

579

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

580

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

581

CH₃CH(CH₃)CH₃

Isobutane

isobutane

582

SiH(CH₃)₃

trimethylsilane

trimsi

583

C₂N₂⁺

Cyanogen cation

c2n2+

584

P₄

Phosphorus tetramer

585

HCCCN

Cyanoacetylene

hcccn

586

C₃H₃N

acrylonitrile

ch2chcn

587

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

588

CH₅N₃

Guanidine

guanidine

589

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

590

CH₆N₃⁺

guanidinium

ch6n3+

591

C₃H₇N

Cyclopropylamine

cpram

592

C₃H₇N

Azetidine

azet

593

C₂H₈N₂

Ethylenediamine

ethdiam

594

CH₃NHNHCH₃

dimethyl hydrazine

dmh

595

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

596

N(CH₃)₃

Trimethylamine

trimeam

597

As(CH₃)₃

trimethyl arsine

tmas

598

Li₂O₂

dilithium dioxide

li2o2

599

B₂O₂

Diboron dioxide

b2o2

600

CO₃^--

carbonate

co3--

601

NO₃

Nitrogen trioxide

no3

602

NO₃⁺

nitrogen trioxide cation

no3+

603

SO₃^-

Sulfur trioxide anion

so3-

604

SO₃⁺

Sulfur trioxide cation

so3+

605

SeO₃

selenium trioxide

seo3

606

TeO₃

Tellurium trioxide

teo3

607

HCO₃^-

bicarbonate anion

hco3-

608

HSO₃

Hydroxysulfonyl radical

hso3

609

C₂H₂CO

cyclopropenone

c2h2co

610

HCCCHO

2-propynal

hcccho

611

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

612

H₂CO₃

Carbonic acid

h2co3

613

H₂CS₃

thiocarbonic acid

h2cs3

614

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

615

CH₃COO^-

acetate anion

ch3coo-

616

CH₃ONO

Methyl nitrite

ch3ono

617

H₃BO₃

Boric acid

h3bo3

618

H₃CO₃⁺

carbonic acid, protonated

h3co3+

619

C₃H₄O

2-Propyn-1-ol

c107197

620

C₃H₄O

allenol

c9000071

621

C₃H₄O

Cyclopropanone

cpone

622

C₃H₄O

Methylketene

c6004440

623

NH₂CONH₂⁺

Urea cation

urea+

624

NH₂CSNH₂

Thiourea

thiourea

625

C₂H₄O₂

1,3-dioxetane

c2h4o2

626

CH₃COOH

Acetic acid

ch3cooh

627

CH₃OCHO

methyl formate

ch3ocho

628

CHOCH₂OH

hydroxy acetaldehyde

haa

629

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

630

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

631

HCOOHH₂O

Formic acid water dimer

hcoohh2o

632

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

633

CH₃CONH₂

Acetamide

acetamide

634

C₂H₅OO

ethylperoxy radical

c2h5oo

635

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

636

C₃H₆O

Propylene oxide

prox

637

CH₃COCH₃^-

acetone anion

ch3coch3-

638

C₃H₆S

Thietane

thietane

639

C₃H₆S

Thiirane, methyl-

methiirane

640

CH₃CSCH₃

Thioacetone

ch3csch3

641

C₂H₆O₂

1,2-Ethanediol

ethdiol

642

CH₃OOCH₃

dimethylperoxide

dmp

643

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

644

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

645

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

646

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

647

C₃H₇SH

1-Propanethiol

prsh

648

CH₃CHSHCH₃

2-Propanethiol

isoprsh

649

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

650

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

651

Na₂F₂

Sodium Fluoride Dimer

na2f2

652

Na₂Cl₂

Disodium dichloride

na2cl2

653

C₂F₂

difluoroacetylene

c2f2

654

C₂Cl₂

dichloroacetylene

c2cl2

655

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

656

ClNO₂

Nitryl chloride

clno2

657

BrONO

Bromine nitrite

brono

658

N₂F₂

(Z)-Difluorodiazene

n2f2_z

659

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

660

COFCl

Carbonic chloride fluoride

cofcl

661

CCl₂O

Phosgene

cl2co

662

Cl₂CS

Thiophosgene

cl2cs

663

COBr₂

Carbonic dibromide

cobr2

664

BF₃

Borane, trifluoro-

bf3

665

BF₃^-

Borane, trifluoro- anion

bf3-

666

AlF₃

Aluminum trifluoride

alf3

667

AlF₂Cl

Aluminum chloride difluoride

alclf2

668

AlFCl₂

Aluminum dichloride fluoride

alcl2f

669

AlCl₃

Aluminum trichloride

alcl3

670

BBr₃

Boron tribromide

bbr3

671

AlBr₃

Aluminum Bromide

albr3

672

ClO₃

Chlorine trioxide

clo3

673

ClO₃^-

chlorate anion

clo3-

674

BrO₃^-

Bromate anion

bro3-

675

CF₃

Trifluoromethyl radical

cf3

676

CCl₃

Trichloromethyl radical

ccl3

677

CCl₃^-

Trichloromethyl anion

ccl3-

678

CCl₃⁺

Trichloromethyl cation

ccl3+

679

SiCl₃

trichlorosilyl radical

sicl3

680

SiCl₃⁺

trichlorosilyl cation

sicl3+

681

FOOF

Perfluoroperoxide

foof

682

F₂SO

Thionyl Fluoride

f2so

683

FSSF

Difluorodisulfane

fssf

684

S₂F₂

Thio-thionyl fluoride

s2f2

685

SOCl₂

thionyl chloride

socl2

686

SeOCl₂

selenium oxychloride

seocl2

687

NF₃^-

Nitrogen trifluoride anion

nf3-

688

NF₃⁺

Nitrogen trifluoride cation

nf3+

689

PF₃

Phosphorus trifluoride

pf3

690

AsF₃

Arsenic trifluoride

asf3

691

PCl₃

Phosphorus trichloride

pcl3

692

SbF₃

Antimony Trifluoride

sbf3

693

SbCl₃

Antimony Trichloride

sbcl3

694

PBr₃

Phosphorus tribromide

pbr3

695

AsBr₃

Arsenic tribromide

asbr3

696

NI₃

Nitrogen triiodide

ni3

697

PI₃

Phosphorus triiodide

pi3

698

ClSSCl

Disulfur dichloride

s2cl2

699

SF₃

Sulfur trifluoride

sf3

700

BrF₃

Bromine trifluoride

brf3

701

IF₃

iodone trifluoride

if3

702

CHF₂Cl

difluorochloromethane

chf2cl

703

CHFCl₂

fluorodichloromethane

chfcl2

704

CDCl₃

trichloromethane-d

cdcl3

705

SiHCl₃

Trichlorosilane

sihcl3

706

CHF₂I

difluoroiodomethane

chf2i

707

CHFClI

fluorochloroiodomethane

chfcli

708

CHCl₂I

dichloroiodomethane

chcl2i

709

CHClBr₂

Methane, dibromochloro-

chclbr2

710

CHBr₃

bromoform

chbr3

711

CHI₃

Iodoform

chi3

712

C₂H₂F₂

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

c2h2f2e

713

C₂H₂F₂

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

c2h2f2z

714

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

715

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

716

CHClCHCl

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

chclchcle

717

CHClCHCl

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

chclchclz

718

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

719

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

720

CH₃COF

Acetyl fluoride

ch3cof

721

CH₂ClCHO

chloroacetaldehyde

ch2clcho

722

CH₃COCl

Acetyl Chloride

ch3cocl

723

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

724

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

725

CH₂CFCH₃

2-fluoropropene

2fpro

726

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

727

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

728

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

729

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

730

CH₃CH₂CH₂Br

n-propyl bromide

prbr

731

CH₃CHBrCH₃

i-propyl bromide

iprbr

732

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

733

C₅H₅

cyclopentadienyl radical

c5h5

734

C₅H₅^-

cylopentadienyl anion

c5h5-

735

C₅H₆

1,3-Cyclopentadiene

c542927

736

C₅H₆

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

c78808

737

C₅H₆

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

c2004695

738

C₅H₆

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

c1574409

739

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

740

C₅H₆

Cyclopropylacetylene

c6746947

741

C₅H₇

1,3-pentadienyl radical

pdyl

742

C₅H₇

cyclopentenyl radical

cpyl

743

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

744

C₅H₈

1,2-Pentadiene

c591957

745

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

746

C₅H₈

1,3-Pentadiene, (E)-

c2004708

747

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

748

C₅H₈

1,4-Pentadiene

c591935

749

C₅H₈

1-pentyne

a1pentyne

750

C₅H₈

2,3-Pentadiene

c591968

751

C₅H₈

Cyclobutane, methylene-

c1120565

752

C₅H₈

Cyclopentene

c142290

753

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

754

C₅H₁₀

1-Butene, 2-methyl-

c563462

755

C₅H₁₀

2-Butene, 2-methyl-

c513359

756

C₅H₁₀

2-Pentene, (E)-

c646048

757

C₅H₁₀

2-Pentene, (Z)-

c627203

758

C₅H₁₀

Cyclopentane

c287923

759

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

760

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

761

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

762

C₅H₁₂

Butane, 2-methyl-

buta2

763

C₅H₁₂

Pentane

pentane

764

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

765

Si(CH₃)₄

tetramethylsilane

tms

766

N₂O₃

Dinitrogen trioxide

n2o3

767

C₃H₂N₂

Malononitrile

c3h2n2

768

C₂H₃N₃

1H-1,2,4-Triazole

c288880

769

C₃H₄N₂

1H-Pyrazole

1hpyraz

770

C₄H₅N

(E)-2-Butenenitrile

c627269

771

C₄H₅N

(Z)-2-Butenenitrile

c1190767

772

C₄H₅N

2H-pyrrole

pyrrole2

773

C₄H₅N

3H-pyrrole

pyrrole3

774

C₄H₅N

Cyclopropanecarbonitrile

c5500210

775

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

776

C₃H₆N₂

3-Aminopropionitrile

c151188

777

C₅H₈

Bicyclo[2.1.0]pentane

c185944

778

C₅H₈

Spiropentane

c157404

779

C₄H₉N

Cyclobutylamine

cbam

780

C₄H₉N

Pyrrolidine

pyrrolidine

781

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

782

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

783

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

784

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

785

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

786

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

787

C₃O₂⁺

Carbon suboxide cation

c3o2+

788

CaCO₃

Calcium Carbonate

caco3

789

PO₄^---

phosphate

po4---

790

SO₄^--

sulfate

so4--

791

HOONO₂

peroxy nitric acid

hoono2

792

HSO₄^-

bisulfate anion

hso4-

793

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

794

C₃H₂O₂

Propiolic acid

c3h2o2

795

CHOCOOH

oxo acetic acid

oaa

796

H₂SO₄

Sulfuric acid

h2so4

797

H₂SeO₄

Selenic acid

h2seo4

798

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

799

CH₃NO₃

Methyl nitrate

ch3no3

800

H₃PO₄

Phosphoric Acid

h3po4

801

C₄H₄O⁺

Furan cation

furan+

802

C₄H₄S

Thiophene

furans

803

C₃H₄O₂

β–Propiolactone

beta

804

C₃H₄O₂

2-Propenoic acid

propenoic2

805

C₃H₄O₂

Methyl glyoxal

megly

806

C₃H₄O₂

propanedial

807

C₃H₄O₂

propenalol

808

HOCHCCHOH

allenediol

aldiol

809

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

810

C₂H₄O₃

trioxolane124

triox

811

HOCH₂COOH

Hydroxyacetic acid

hac

812

CH₂CHCONH₂

Acrylamide

c79061

813

CH₅N₃S

Hydrazinecarbothioamide

c79196

814

H₂NCH₂COOH

Glycine

glycine

815

C₄H₆O

cis-2-butenal

butenal2c

816

C₄H₆O

Cyclobutanone

cbutone

817

C₄H₆O

Furan, 2,3-dihydro-

furan23h

818

C₄H₆O

Furan, 2,5-dihydro-

furan25h

819

CH₂CHOCHCH₂

Vinyl ether

vinylether

820

CHOCHCHCH₃

2-Butenal

butenal2

821

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

822

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

823

C₂H₆N₂O

Urea, methyl-

c598505

824

C₃H₆O₂

1,3-Dioxolane

dioxolane

825

CH₃CH₂COOH

Propanoic Acid

propanoic

826

CH₃COOCH₃

methyl acetate

aame

827

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

828

C₃H₇NO

dimethylformamide

dmf

829

C₃H₇NO

Propanamide

propanam

830

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

831

C₄H₈O

Cyclobutanol

c2919235

832

C₄H₈O

Furan, tetrahydro-

thf

833

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

834

CH₃COCH₂CH₃

2-Butanone

buta2one

835

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

836

CHOCH₂CH₂CH₃

Butanal

butanal

837

C₃H₈O₂

1,3-Propanediol

c504632

838

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

839

C₃H₈O₂

Methane, dimethoxy-

c109875

840

C₃H₈O₂

Propylene glycol

c57556

841

C₃H₈S₂

1,3-Propanedithiol

c109808

842

C₄H₁₀O

1-Butanol

butanol1

843

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

844

C₄H₁₀O

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

butanol2

845

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

846

C₄H₁₀O

Propane, 2-methoxy-

c598538

847

C₄H₁₀O⁺

1-Butanol cation

butanol1+

848

C₂H₅SC₂H₅

Diethyl sulfide

etset

849

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

850

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

851

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

852

FNO₃

Fluorine nitrate

fno3

853

ClONO₂

Chlorine nitrate

clono2

854

TiCl₄

Titanium tetrachloride

ticl4

855

ClO₄^-

perchlorate anion

clo4-

856

BF₄^-

tetrafluoroboron anion

bf4-

857

ClFO₃

Perchloryl fluoride

clfo3

858

SO₂F₂

Sulfuryl fluoride

so2f2

859

SO₂Cl₂

Sulfuryl chloride

so2cl2

860

F₃NO

Nitrogen trifluoride oxide

f3no

861

F₃PO

Phosphoryl fluoride

pf3o

862

Cl₃PO

Phosphoryl chloride

pcl3o

863

CF₄

Carbon tetrafluoride

cf4

864

SiF₄

Silicon tetrafluoride

sif4

865

CFCl₃

Trichloromonofluoromethane

cfcl3

866

CCl₄⁺

Carbon tetrachloride cation

ccl4+

867

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

868

SiCl₄

Silane, tetrachloro-

sicl4

869

CF₃I

trifluoroiodomethane

cf3i

870

CBrCl₃

Methane, bromotrichloro-

cbrcl3

871

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

872

GeCl₄

Germanium Tetrachloride

gecl4

873

CCl₃I

trichloroiodomethane

ccl3i

874

CFClBrI

fluorochlorobromoiodomethane

cfclbri

875

CF₂I₂

difluorodiiodomethane

cf2i2

876

CCl₂I₂

dichlorodiiodomethane

ccl2i2

877

CBr₃I

tribromoiododmethane

cbr3i

878

CI₄

tetraiodomethane

ci4

879

SiI₄

silicon tetraiodide

sii4

880

C₂HF₃

Trifluoroethylene

c2hf3

881

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

882

CHClCCl₂

Trichloroethylene

chclccl2

883

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

884

HClO₄

perchloric acid

hclo4

885

HSO₃F

Fluorosulfonic acid

hso3f

886

CF₃OH

trifluoromethanol

cf3oh

887

CHClCCHCl

1,3-dichloroallene

chclcchcl

888

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

889

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

890

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

891

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

892

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

893

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

894

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

895

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

896

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

897

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

898

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

899

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

900

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

901

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

902

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

903

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

904

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

905

CH₃CClCHCH₃

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

bute2cl2e

906

CH₃CClCHCH₃

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

bute2cl2z

907

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

908

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

909

C₄H₉F

1-fluorobutane

butaf1

910

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

911

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

912

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

913

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

914

XeF₄

Xenon tetrafluoride

xef4

915

C₆H₄

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

c6h4e

916

C₆H₄

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

c6h4z

917

C₆H₄

Benzyne

benzyne

918

C₆H₅

phenyl

919

C₆H₅^-

phenyl anion

phenyl-

920

C₆H₆

2,4-Hexadiyne

hexadiyne

921

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

922

C₆H₆

Trimethylenecycopropane

tmcp

923

C₆H₆⁺

Benzene cation

c6h6+

924

C₆H₈

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

c821078

925

C₆H₈

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

hexatri135

926

C₆H₈

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

hetr234c

927

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

928

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

929

C₆H₈

3-Methylenecyclopentene

c930267

930

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

931

C₆H₈

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

c30830207

932

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

933

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

934

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

935

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

936

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

937

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

938

C₆H₁₀

1-Hexyne

hexyne1

939

C₆H₁₀

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

hexdi24ee

940

C₆H₁₀

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

hexdi24ez

941

C₆H₁₀

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

hexdi24zz

942

C₆H₁₀

2-Hexyne

c764352

943

C₆H₁₀

cyclohexene

944

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

945

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

946

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

947

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

948

C₆H₁₂

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

dmcb12t

949

C₆H₁₂

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

dmcb13t

950

C₆H₁₂

(E)-2-Hexene

e2hexene

951

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

952

C₆H₁₂

(E)-hex-3-ene

e3hexene

953

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

954

C₆H₁₂

(Z)-hex-2-ene

z2hexene

955

C₆H₁₂

(Z)-hex-3-ene

z3hexene

956

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

957

C₆H₁₂

3-methylenepentane

c760214

958

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

959

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

960

C₆H₁₂

Cyclohexane

cyclohexane

961

C₆H₁₂

Cyclopentane, methyl-

c96377

962

C₆H₁₂

Ethylcyclobutane

c4806615

963

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

964

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

965

C₆H₁₄

Hexane

hexane

966

C₆H₁₄

Pentane, 2-methyl-

penta2

967

C₆H₁₄

Pentane, 3-methyl-

penta3

968

C₄N₂

2-Butynedinitrile

c4n2

969

C₂H₂N₄

sym-tetrazine

ttz

970

C₃H₃N₃

1,3,5-Triazine

triazine135

971

CH₃N₅

5-Aminotetrazole

c4418615

972

C₄H₄N₂

1,3-Diazine

diazine13

973

C₄H₄N₂

Pyrazine

pyrazine

974

C₄H₄N₂

Pyridazine

pyridazine

975

C₄H₄N₂

Succinonitrile

c110612

976

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

977

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

978

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

979

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

980

C₅H₅N

E-2,4-pentadienenitrile

bdcn

981

C₅H₅N

Pyridine

pyridine

982

B₃N₃H₆

borazine

983

C₆H₆

Fulvene

fulvene

984

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

985

C₅H₇N

(E)-2-Pentenenitrile

c26294984

986

C₅H₇N

(E)-3-Pentenenitrile

c16529661

987

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

988

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

989

C₅H₇N

Cyclobutanecarbonitrile

c4426113

990

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

991

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

992

C₅H₉N

Pentanenitrile

c110598

993

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

994

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

995

C₅H₁₁N

Cyclopentanamine

cypentam

996

C₅H₁₁N

Piperidine

piper

997

C₄H₁₂N₂

1,2-Butanediamine

c4426486

998

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

999

Li₂CO₃

Lithium Carbonate

li2co3

1000

Na₂CO₃

Sodium Carbonate

na2co3

1001

C₂O₄^--

oxalate anion

c2o4

1002

C₂H₃NO₃

Oxamic acid

oxamic

1003

C₄H₄O₂

2(5H)-Furanone

furanone

1004

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1005

C₂H₄N₂O₂

Oxalamide

oxalamide

1006

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1007

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1008

C₄H₅NO

3-Methylisoxazole

isox3m

1009

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1010

C₄H₅NS

4-Methylthiazole

c693958

1011

C₅H₆O

2-methylfuran

furan2m

1012

C₅H₆O

3-Methylfuran

furan3m

1013

C₅H₆S

Thiophene, 2-methyl-

c554143

1014

C₅H₆S

Thiophene, 3-methyl-

c616444

1015

C₄H₆O₂

2,3-Butanedione

c431038

1016

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1017

C₄H₆O₂

Crotonic Acid

crot

1018

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1019

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1020

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1021

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1022

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1023

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1024

C₄H₆OS

Vinyl sulfoxide

c1115157

1025

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1026

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1027

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1028

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1029

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1030

C₄H₇NO

2-Pyrrolidinone

c616455

1031

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1032

C₄H₇NO

Methacrylamide

c79390

1033

C₄H₇NO

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

c1120645

1034

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1035

C₃H₇ONO

Propyl nitrite

prono

1036

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1037

CH₃CH(NH₂)COOH

Alanine

alanine

1038

CH₃NHCH₂COOH

Sarcosine

sarcosine

1039

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1040

NH₂COOC₂H₅

Urethane

urethane

1041

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1042

C₅H₈O

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

c1487156

1043

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1044

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1045

C₄H₈O₂

1,3-Dioxane

dioxan13

1046

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1047

C₄H₈O₂

1,4-Dioxane

dioxan14

1048

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1049

C₄H₈OS

s-Ethyl thioacetate

c625605

1050

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1051

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1052

C₄H₉NO

Butanamide

c541355

1053

C₄H₉NO

Propanamide, 2-methyl-

c563837

1054

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1055

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1056

C₅H₁₀O

2-Pentanone

mpk

1057

C₅H₁₀O

Cyclopentanol

c96413

1058

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1059

C₅H₁₀O

Pentanal

pal

1060

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1061

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1062

C₅H₁₀S

Cyclopentanethiol

c1679078

1063

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1064

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1065

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1066

C₄H₁₀O₂

1,3-Butanediol

budiol13

1067

C₄H₁₀O₂

1,4-Butanediol

budiol14

1068

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1069

C₄H₁₀OS

Diethyl sulfoxide

c70291

1070

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1071

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1072

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1073

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1074

C₅H₁₂O

1-Pentanol

pentanol1

1075

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1076

C₅H₁₂O

2-Pentanol

peol2

1077

C₅H₁₂O

3-Pentanol

pentan3ol

1078

C₅H₁₂O

Butane, 1-methoxy-

meobu

1079

C₅H₁₂O

Propane, 1-ethoxy-

proet

1080

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1081

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1082

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1083

C₅H₁₂S

1-Pentanethiol

c110667

1084

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1085

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1086

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1087

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1088

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1089

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1090

C₅H₁₂S

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

c6163640

1091

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1092

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1093

B₂F₄

Diboron tetrafluoride

b2f4

1094

C₂F₄

Tetrafluoroethylene

c2f4

1095

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1096

C₂FCl₃

fluorotrichloroethene

c2fcl3

1097

C₂Cl₄

Tetrachloroethylene

c2cl4

1098

AsF₅

Arsenic pentafluoride

asf5

1099

PCl₅

Phosphorus pentachloride

pcl5

1100

SF₅

Sulfur pentafluoride

sf5

1101

SbCl₅

Antimony pentachloride

sbcl5

1102

BrF₅

bromine pentafluoride

brf5

1103

ClF₅

chlorinepentafluoride

clf5

1104

IF₅

pentafluoroiodine

if5

1105

CF₃CHO

trifluoroacetaldehyde

cf3cho

1106

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1107

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1108

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1109

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1110

CF₃COOH

trifluoroacetic acid

cf3cooh

1111

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1112

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1113

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1114

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1115

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1116

C₄H₈Cl₂

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

c2211678

1117

C₄H₈Cl₂

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

c4028562

1118

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1119

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1120

C₆H₅CH₂

benzyl radical

benzyl

1121

C₆H₅CH₃

toluene

1122

C₇H₈

cycloheptatriene

cht

1123

C₇H₈

Norbornadiene

norbor

1124

C₇H₈

Quadricyclane

qucy

1125

C₇H₁₂

Norbornane

nor

1126

C₇H₁₄

cycloheptane

c7h14

1127

C₇H₁₆

2-methylhexane

2mhex

1128

C₇H₁₆

3-methylhexane

hex3m

1129

C₇H₁₆

heptane

1130

C₆H₇N

2-Methylpyridine

1131

C₆H₅NH₂

aniline

1132

C₆H₁₃N

2-Methylpiperidine

pip2m

1133

C₆H₁₃N

cyclohexanamine

cham

1134

C₆H₁₅N

triethylamine

tea

1135

N₂O₅

Dinitrogen pentoxide

n2o5

1136

C₄H₂O₃

Maleic Anhydride

malan

1137

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1138

C₆H₅O

phenoxy radical

phenoxy

1139

C₅H₅NO

2(1H)-Pyridinone

c72762006

1140

C₅H₅NO

2(3H)-Pyridinone

c9000048

1141

C₅H₅NO

2(5H)-Pyridinone

c9000037

1142

C₅H₅NO

2-Pyridinol

c109104

1143

C₅H₅NO

3(2H)-Pyridinone

c9000004

1144

C₅H₅NO

3(4H)-Pyridinone

c9000026

1145

C₅H₅NO

3(6H)-Pyridinone

c9000015

1146

C₅H₅NO

3-Pyridinol

c109002

1147

C₅H₅NO

4(1H)-Pryidinone

c9000060

1148

C₅H₅NO

4(3H)-Pryidinone

c9000059

1149

C₅H₅NO

4-Pyridinol

c626642

1150

C₆H₅OH

phenol

1151

C₆H₆O

2,4-Cyclohexadienone

c24599573

1152

C₆H₅SH

Benzenethiol

phsh

1153

HO₂CCHNH₂CH₂OH

Serine

serine

1154

C₄H₈O₂S

Sulfolane

sulfolane

1155

CH(C₂H₃)₃

trivinyl methane

tvm

1156

C₆H₁₀O

cyclohexanone

chexo

1157

C₆H₁₂O

hexanal

c6h12o

1158

C₃H₇OC₃H₇

di-n-propyl ether

propr

1159

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1160

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1161

CF₃CHCl₂

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

cf3chcl2

1162

CHCl₂CClF₂

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

chcl2cclf2

1163

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1164

C₆H₅F

Fluorobenzene

bzf

1165

C₆H₅Cl

chlorobenzene

bzcl

1166

C₆H₅Br

bromobenzene

bzbr

1167

C₈H₆

Calicene

calicene

1168

C₆H₅CCH

phenylacetylene

phac

1169

C₈H₆

benzocyclobutadiene

bcbd

1170

C₈H₆

Pentalene

pentalene

1171

C₆H₅CHCH₂

Styrene

styrene

1172

C₈H₈

cyclooctatetraene

cot

1173

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1174

CH₃C₆H₄CH₃

meta-xylene

mxylene

1175

CH₃C₆H₄CH₃

paraxylene

pxylene

1176

C₈H₁₆

cyclooctane

cyclooct

1177

C₈H₁₈

Octane

c8h18

1178

C₆H₅CN

phenyl cyanide

phcn

1179

C₄O₄^--

squarate dianion

c4o4--

1180

S₈

Octasulfur

1181

C₆H₄O₂

parabenzoquinone

pbq

1182

C₄H₄N₂O₂

Uracil

uracil

1183

C₆H₅OCH₃

Anisole

anisole

1184

C₆H₁₂O₂

Methyl pivalate

c598981

1185

C₆H₁₂O₂

Hexanoic acid

hexa

1186

C₄F₄

tetrafluorcyclobutadiene

c4f4

1187

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1188

CF₂ClCF₂Cl

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

cf2clcf2cl

1189

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1190

CF₂ClCFCl₂

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

cf2clcfcl2

1191

CF₃CCl₃

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

cf3ccl3

1192

C₂F₆

hexafluoroethane

c2f6

1193

IF₇

Iodine heptafluoride

if7

1194

C₆H₄F₂

metadifluorobenzene

mdfb

1195

C₆H₄F₂

orthodifluorobenzene

odfb

1196

C₉H₈

Indene

indene

1197

C₉H₈

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

snt

1198

C₉H₁₂

n-propyl benzene

prbz

1199

C₅H₄N₄

purine

1200

C₈H₇N

Indole

indole

1201

C₆H₅NO₂

Nitrobenzene

c6h5no2

1202

C₆H₅COOH

benzoic acid

benzo

1203

CH₃COC₆H₅

acetophenone

acph

1204

C₃Cl₃N₃

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

c3cl3n3

1205

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1206

C₁₀H₁₆

adamantane

1207

C₆N₄

Tetracyanoethylene

tcne

1208

C₆N₄^-

tetracyanoethylene anion

tcne-

1209

C₄F₆

perfluorobutadiene

c4f6

1210

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1211

C₃F₈

perfluoropropane

c3f8

1212

Fe(CO)₅

Iron pentacarbonyl

ipc

1213

Fe(C₅H₅)₂

ferrocene

fecp2

1214

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1215

C₁₂H₈

Acenaphthylene

acenaph

1216

C₁₂H₁₀

biphenyl

1217

C₁₂H₁₀

Heptalene

heptalene

1218

C₆F₆

hexafluorobenzene

c6f6

1219

C₁₄H₁₀

Anthracene

anth

1220

C₁₄H₁₀

Phenanthrene

phenanthrene

1221

C₁₂H₁₀N₂

azobenzene

1222

C₁₆H₁₀

Pyrene

pyrene

1223

C₁₈H₁₂

Tetracene

tetracene

1224

C₂₄H₁₂

Coronene

coronene

	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