CCCBDB List of Species with completed calculations

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

List of which calculations are completed at PBEPBEultrafine /6-31G**

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	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	K	Potassium atom	²S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	KH	Potassium hydride	¹Σ	C_∞v
20	Be	Beryllium atom	¹S	K_h
21	Be⁺	Beryllium atom cation	²S	K_h
22	Mg	Magnesium atom	¹S	K_h
23	Mg⁺	Magnesium atom cation	²S	K_h
24	BeH	beryllium monohydride	²Σ	C_∞v
25	MgH	magnesium monohydride	²Σ	C_∞v
26	TiH	Titanium monohydride	⁴Φ	C_∞v
27	ZnH⁺	Zinc, protonated
28	BeH₂⁺	Beryllium dihydride cation
29	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
30	B	Boron atom	²P	K_h
31	B	Boron atom	⁴P	K_h
32	B⁺	Boron atom cation	¹S	K_h
33	Al	Aluminum atom	²P	K_h
34	Al^-	Aluminum atom anion	³P	K_h
35	Al⁺	Aluminum atom cation	¹S	K_h
36	Sc	Scandium atom	²D	K_h
37	Sc⁺	Scandium cation	³D	K_h
38	Ga	Gallium atom	²P
39	Ga^-	Gallium atom anion	³P	O_h
40	Ga⁺	Gallium atom cation	¹S
41	BH	Boron monohydride	¹Σ	C_∞v
42	BH	Boron monohydride	³Π	C_∞v
43	ScH	Scandium monohydride	¹Σ	C_∞v
44	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
45	GaH	Gallium monohydride	¹Σ	C_∞v
46	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
47	BH₃⁺	boron trihydride cation	²B₂	C_2v
48	BH₃⁺	boron trihydride cation		C_2v
49	AlH₃	aluminum trihydride	¹A₁^'	D_3h
50	AlH₃^-	aluminum trihydride anion		C_3v
51	ScH₃	Scandium trihydride	¹A₁^'	D_3h
52	ScH₃	Scandium trihydride	¹A₁	C_3v
53	BH₄	borohydride	²B₂	C_2v
54	BH₄^-	borohydride anion	¹A₁	T_d
55	C	Carbon atom	³P₀	K_h
56	C	Carbon atom	³P₁	K_h
57	C^-	Carbon atom anion	²D	K_h
58	C⁺	Carbon atom cation	²P	K_h
59	Si	Silicon atom	³P	K_h
60	Si	Silicon atom	¹S	K_h
61	Si^-	Silicon atom anion	⁴S	K_h
62	Si⁺	Silicon atom cation	²P	K_h
63	Ge	Germanium atom	³P	K_h
64	Ge^-	Germanium anion	⁴S	K_h
65	Ge⁺	Germanium cation	²P	K_h
66	CH	Methylidyne	²Π_1/2	C_∞v
67	SiH	Silylidyne	²Π	C_∞v
68	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
69	GeH	germylidene	²Π	C_∞v
70	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
71	CH₂	Methylene	³B₁	C_2v
72	CH₂	Methylene	³Σ_G	D_∞h
73	CH₂	Methylene	¹A₁	C_2v
74	CH₂^-	methylene anion	²B₁	C_2v
75	CH₂⁺	methylene cation	²A₁	C_2v
76	CH₂⁺	methylene cation	²Π	D_∞h
77	GeH₂	germylene	¹A₁	C_2v
78	CH₃	Methyl radical	²A₁	D_3h
79	CH₃^-	methyl anion	¹A₁	C_3v
80	CH₃⁺	methyl cation	¹A₁^'	D_3h
81	SiH₃	Silyl radical	²A₁	C_3v
82	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
83	GeH₃	Germyl radical	²A₁	C_3v
84	GeH₃⁺	germyl cation	¹A₁^'	D_3h
85	CH₄	Methane	¹A₁	T_d
86	CH₄^-	Methane anion	²A₁	T_d
87	SiH₂D₂	silane-d2
88	SiH₄	Silane	¹A₁	T_d
89	GeH₄	Germane	¹A₁	T_d
90	SiH₅⁺	Silane, protonated
91	N	Nitrogen atom	⁴S	K_h
92	N	Nitrogen atom	²D	K_h
93	N⁺	Nitrogen atom cation	³P	K_h
94	P	Phosphorus atom	⁴S	K_h
95	V	Vanadium atom	⁴F	K_h
96	V⁺	Vanadium atom cation	⁵D	K_h
97	As	Arsenic atomic	⁴S	K_h
98	As^-	Arsenic anion	³P	K_h
99	As⁺	Arsenic cation	³P	K_h
100	PH	phosphorus monohydride	³Σ^-	C_∞v
101	AsH	Arsenic monohydride	³Σ	C_∞v
102	NH₂	Amino radical	²B₁	C_2v
103	NH₂⁺	Amino cation	³B₁	C_2v
104	NH₂⁺	Amino cation	¹A₁	C_2v
105	NH₃	Ammonia	¹A₁	C_3v
106	NH₃^-	Ammonia anion	²A₁	C_3v
107	NH₃⁺	ammonia cation	²A₂^"	D_3h
108	PH₃	Phosphine	¹A₁	C_3v
109	PH₃⁺	Phosphine cation	²A₁	C_3v
110	AsH₃	Arsine	¹A₁	C_3v
111	AsH₃⁺	Arsine cation	²A₁	C_3v
112	AsH₄⁺	Arsonium
113	NH₄	Ammonium radical
114	NH₄⁺	ammonium cation	¹A₁	T_d
115	PH₄	Phosphoranyl radical
116	PH₄⁺	phosphonium cation
117	O	Oxygen atom	³S	K_h
118	O⁺	Oxygen atom cation	⁴S	K_h
119	S	Sulfur atom	³P	K_h
120	S	Sulfur atom
121	S^-	Sulfur atom anion	²P	K_h
122	S⁺	Sulfur atom cation	⁴S	K_h
123	Se	Selenium atom	³P	K_h
124	Se^-	Selenium atom anion	²P	K_h
125	Se⁺	Selenium atom cation	⁴S	K_h
126	OH	Hydroxyl radical	²Π	C_∞v
127	OH^-	hydroxide anion	¹Σ	C_∞v
128	OH⁺	hydoxyl cation	³Σ	C_∞v
129	HS	Mercapto radical	²Π	C_∞v
130	HS^-	mercapto anion	¹Σ	C_∞v
131	HS⁺	sulfur monohydride cation	³Σ	C_∞v
132	CrH	Chromium hydride	⁶Σ	C_∞v
133	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
134	HSe	Selenium monohydride	²Π	C_∞v
135	HSe^-	selenium monohydride anion	¹Σ	C_∞v
136	HSe⁺	selenium monohydride cation	³Σ	C_∞v
137	H₂O	Water	¹A₁	C_2v
138	H₂O^-	water anion	²A₁	C_2v
139	H₂O^-	water anion	²A^'	C_s
140	H₂O⁺	water cation	²B₁	C_2v
141	HDO	Water-d1	¹A₁	C_2v
142	H₂S	Hydrogen sulfide	¹A₁	C_2v
143	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
144	H₂Se	Hydrogen selenide	¹A₁	C_2v
145	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
146	H₃O⁺	hydronium cation	¹A₁	C_3v
147	H₃S⁺	Sulfonium cation	¹A₁	C_3v
148	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
149	F	Fluorine atom	²P	K_h
150	F^-	Fluorine atom anion	¹S	K_h
151	F⁺	Fluorine atom cation	³S	K_h
152	F⁺	Fluorine atom cation	¹D	K_h
153	Cl	Chlorine atom	²P	K_h
154	Cl^-	Chlorine atom anion	¹S	K_h
155	Cl⁺	Chlorine atom cation	³P	K_h
156	Cl⁺	Chlorine atom cation	¹D	K_h
157	Br	Bromine atom	²P	K_h
158	Br^-	Bromine atom anion	¹S	K_h
159	Br⁺	Bromine atom cation	³P	K_h
160	HF	Hydrogen fluoride	¹Σ	C_∞v
161	HF^-	hydrogen fluoride anion	²Σ	C_∞v
162	HF⁺	hydrogen fluoride cation	²Π	C_∞v
163	HCl	Hydrogen chloride	¹Σ	C_∞v
164	HCl^-	hydrogen chloride anion	²Σ	C_∞v
165	HCl⁺	hydrogen chloride cation	²Π	C_∞v
166	HBr	hydrogen bromide	¹Σ	C_∞v
167	HBr^-	hydrogen bromide anion	²Σ	C_∞v
168	HBr⁺	hydrogen bromide cation	²Π	C_∞v
169	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
170	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
171	Ne	Neon atom	¹S	K_h
172	Ne	Neon atom
173	Ne⁺	Neon atom cation	²P	K_h
174	Ar	Argon atom	¹S	K_h
175	Kr	Krypton atom	¹S	K_h
176	Kr⁺	Krypton cation	²P	K_h
177	HeLi⁺	Helium Lithium cation
178	NeH	neon hydrogen	²Σ	C_∞v
179	ArH⁺	Argon hydride cation	¹Σ	C_∞v
180	KrH⁺	Protonated Krypton	¹Σ	C_∞v
181	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
182	NaLi	lithium sodium	¹Σ	C_∞v
183	Na₂	Sodium diatomic	¹Σ_g	D_∞h
184	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
185	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
186	NaK⁺	Sodium Potassium diatomic cation		1
187	BeMg	Beryllium Magnesium	¹Σ	C_∞v
188	LiB	Lithium boride	³Π	C_∞v
189	LiAl	Lithium Aluminum
190	NaAl	Sodium aluminum	¹Σ	C_∞v
191	BeB	Beryllium monoboride	²Π	C_∞v
192	B₂	Boron diatomic	³Σ_g	D_∞h
193	B₂	Boron diatomic	¹Σ_g	D_∞h
194	B₂	Boron diatomic	⁵Σ_u	D_∞h
195	B₂⁺	Boron diatomic cation	²Π	D_∞h
196	BAl	Boron Aluminum	³Σ	C_∞v
197	BGa	Boron Gallium	³Σ	C_∞v
198	AlGa	Aluminum Gallium	³Σ	C_∞v
199	AlGa	Aluminum Gallium	¹Σ	C_∞v
200	Ga₂	Gallium diatomic	³P_iu
201	HBBH	Diborane(2)	³Σ_G	D_∞h
202	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
203	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
204	B₂H₆	Diborane	¹A_g	D_2h
205	B₂H₆⁺	Diborane cation
206	Ga₂H₆	digallane	¹A_G	D_2h
207	BeC	Beryllium Carbide	³Σ^-	C_∞v
208	BeC	Beryllium Carbide
209	CaC	Calcium monocarbide
210	AlC	Aluminum carbide	⁴Σ	C_∞v
211	BSi	Boron silicide	⁴Σ	C_∞v
212	BSi	Boron silicide	²Σ	C_∞v
213	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
214	C₂	Carbon diatomic	³Σ_g^-
215	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
216	SiC	silicon monocarbide	¹Σ	C_∞v
217	GeC	Germanium monocarbide	¹Σ	C_∞v
218	SiGe	Silicon Germanium
219	C₂H	Ethynyl radical	²Σ	C_∞v
220	C₂H^-	Ethynyl anion	¹Σ	C_∞v
221	C₂H₂	Acetylene	¹Σ_g	D_∞h
222	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
223	C₂H₂⁺	acetylene cation
224	H₂CC^-	vinylidene anion
225	HCCH^-	acetylene anion
226	HCCH^-	acetylene anion
227	Si₂H₂	disilyne
228	Si₂H₂	disilyne
229	Si₂H₂	disilyne
230	Si₂H₂	disilyne
231	CH₃Li	methyl lithium	¹A₁	C_3v
232	CH₂BH	methyleneborane	¹A₁	C_2v
233	C₂H₃	vinyl	²A^'	C_s
234	C₂H₃^-	vinyl anion	¹A^'	C_s
235	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
236	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
237	C₂H₄	Ethylene	¹A_g	D_2h
238	C₂H₄^-	Ethylene anion	²A_g	C_2h
239	C₂H₄⁺	Ethylene cation	²B₃	D₂
240	Si₂H₄	Disilene
241	Si₂H₄	Disilene
242	Si₂H₄	Disilene
243	CH₃BH₂	methylborane	¹A^'	C_s
244	C₂H₅	Ethyl radical	²A^'	C_s
245	C₂H₆	Ethane	¹A_1g	D_3d
246	Si₂H₆	disilane	¹E_u	D_3d
247	LiN	Lithium Nitride	³Σ	C_∞v
248	LiP	Lithium monophosphide
249	LiP	Lithium monophosphide
250	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
251	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
252	MgN	Magnesium Nitride
253	MgN	Magnesium Nitride
254	BP	Boron monophosphide	³Π	C_∞v
255	BP	Boron monophosphide	¹Σ	C_∞v
256	AlP	Aluminum monophosphide	³Σ	C_∞v
257	AlP	Aluminum monophosphide	³Π	C_∞v
258	AlP	Aluminum monophosphide	¹Σ	C_∞v
259	GaP	Gallium monophosphide	³Σ	C_∞v
260	GaP	Gallium monophosphide	¹Σ	C_∞v
261	GaAs	Gallium arsenide	³Π
262	GaAs	Gallium arsenide	¹Σ
263	BN	boron nitride	³Π	C_∞v
264	BN	boron nitride	¹Σ	C_∞v
265	CN	Cyano radical	²Σ	C_∞v
266	CN^-	cyanide anion	¹Σ	C_∞v
267	SiP	Silicon monophosphide	²Π	C_∞v
268	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
269	N₂	Nitrogen diatomic
270	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
271	PN	Phosphorus mononitride	¹Σ	C_∞v
272	HCN	Hydrogen cyanide	¹Σ	C_∞v
273	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
274	HNC⁺	hydrogen isocyanide cation
275	HCP⁺	Phosphaethyne cation
276	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
277	LiNH₂	lithium amide
278	HBNH	Boranimine	¹Σ	C_∞v
279	H₂NN	Isodiazene
280	N₂H₂	(E)-diazene	¹A_g	C_2h
281	N₂H₂	(Z)-Diazene	¹A₁	C_2v
282	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
283	CH₂NH	Methanimine	¹A^'	C_s
284	CH₂NH⁺	Methanimine cation
285	CHNH₂	aminomethylene
286	CHNH₂⁺	Aminocarbene cation
287	BH₂NH₂	Boranamine
288	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
289	N₂H₄	Hydrazine	¹A	C₂
290	N₂H₄⁺	hydrazine cation	²A_G	C_2h
291	CH₃NH₂	methyl amine	¹A^'	C_s
292	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
293	SiH₃NH₂	Silane, amino
294	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
295	BH₃PH₃	borane phosphine
296	BH₃NH₃	borane ammonia	¹A₁	C_3v
297	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
298	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
299	N₂H₇⁺	ammonia ammonium dimer
300	LiO	lithium oxide	²Σ	C_∞v
301	LiS	Lithium monosulfide	²Π	C_∞v
302	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
303	NaO	sodium monoxide	²Σ	C_∞v
304	KO	Potassium monoxide	²Σ	C_∞v
305	KO⁺	Potassium monoxide cation	³Σ	C_∞v
306	NaS	Sodium sulfide	²Π	C_∞v
307	LiSe	Lithium monoselenide
308	CaO	Calcium monoxide	¹Σ	C_∞v
309	CaS	Calcium sulfide	¹Σ	C_∞v
310	BO	boron monoxide	²Σ	C_∞v
311	ScO	Scandium monoxide	²Σ	C_∞v
312	GaO	Gallium monoxide	²Σ	C_∞v
313	GaS	Gallium monosulfide
314	CO	Carbon monoxide	¹Σ	C_∞v
315	CO^-	carbon monoxide anion	²Π	C_∞v
316	CO⁺	carbon monoxide cation	²Σ	C_∞v
317	SiO	Silicon monoxide	¹Σ	C_∞v
318	SiS	silicon monosulfide	¹Σ	C_∞v
319	TiO	Titanium monoxide	³Δ	C_∞v
320	CSe	Carbon monoselenide	¹Σ	C_∞v
321	GeO	Germanium monoxide	¹Σ	C_∞v
322	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
323	GeS	Germanium monosulfide	¹Σ	C_∞v
324	SiSe	Silicon Monoselenide
325	SiSe⁺	Silicon Monoselenide cation
326	GeSe	Germanium monoselenide
327	NO	Nitric oxide	²Π	C_∞v
328	NO^-	nitric oxide anion	³Σ	C_∞v
329	NO⁺	nitric oxide cation	¹Σ	C_∞v
330	NS	Mononitrogen monosulfide	²Π	C_∞v
331	PO	Phosphorus monoxide	²Π	C_∞v
332	PS	phosphorus sulfide	²Σ	C_∞v
333	VO	Vanadium monoxide	⁴Σ^-
334	NSe	Nitrogen monoselenide	²Π	C_∞v
335	AsS	Arsenic monosulfide	²Π	C_∞v
336	PSe	Phosphorus monoselenide	²Π	C_∞v
337	AsSe	Arsenic monoselenide	²Π	C_∞v
338	O₂	Oxygen diatomic	³Σ_g	D_∞h
339	O₂^-	oxygen diatomic anion	²Π	D_∞h
340	O₂^--	dioxygen dianion
341	SO	Sulfur monoxide	³Σ	C_∞v
342	SO	Sulfur monoxide	¹Σ	C_∞v
343	SO⁺	sulfur monoxide cation	²Π	C_∞v
344	S₂	Sulfur diatomic	³Σ_g	D_∞h
345	SeO	Selenium monoxide	³Σ	C_∞v
346	Se₂	Selenium diatomic	³Σ_g	D_∞h
347	LiOH	lithium hydroxide	¹Σ	C_∞v
348	KOH	Potassium hydroxide	¹Σ	C_∞v
349	BeOH	beryllium monohydroxide	²A^'	C_s
350	BeOH	beryllium monohydroxide	²Σ	C_∞v
351	HBO	Boron hydride oxide	¹Σ	C_∞v
352	HBS	hydrogen boron sulfide	¹Σ	C_∞v
353	COH	Hydroxymethylidyne
354	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
355	HCO	Formyl radical	²A^'	C_s
356	HCO^-	formyl anion	¹A^'	C_s
357	HCO⁺	Formyl cation	¹Σ	C_∞v
358	HNO	Nitrosyl hydride	¹A^'	C_s
359	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
360	NOH	Hydroxyimidogen	³A^"	C_s
361	NOH⁺	O-protonated nitric oxide	²A^'	C_s
362	HO₂	Hydroperoxy radical	²A^"	C_s
363	HO₂⁺	Hydroperoxy cation	³A^"	C_s
364	HSO⁺	Sulfur Monoxide, S-protonated
365	SOH	Sulfur Hydroxide
366	SOH⁺	Sulfur Monoxide, protonated
367	H₂CO	Formaldehyde	¹A₁	C_2v
368	H₂CO^-	formaldehyde anion	²A^'	C_s
369	H₂CO^-	formaldehyde anion
370	H₂CO⁺	formaldehyde cation	²B₂	C_2v
371	H₂CS	Thioformaldehyde	¹A₁	C_2v
372	H₂CS^-	thioformaldehyde anion
373	H₂CS^-	thioformaldehyde anion
374	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
375	H₂CSe	Selenoformaldehyde
376	H₂NO	nitroxide	²B₁	C_2v
377	H₂NO	nitroxide	²A^'	C_s
378	H₂O₂	Hydrogen peroxide	¹A	C₂
379	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
380	H₂OO	water oxide
381	HOSH	hydrogen thioperoxide
382	H₂S₂	Disulfane	¹A	C₂
383	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
384	H₂Se₂	hydrogen diselenide
385	CH₂OH	Hydroxymethyl radical	²A	C₁
386	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
387	CH₃O^-	methoxy anion	¹A₁	C_3v
388	CH₃O⁺	Methoxy cation	³A₁	C_3v
389	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
390	NH₂OH	hydroxylamine	¹A^'	C_s
391	NH₂OH⁺	Hydroxylamine cation
392	NH₂SH	Thiohydroxylamine
393	NH₂SH	Thiohydroxylamine
394	NH₃S	sulfidoazane
395	CH₃OH	Methyl alcohol	¹A^'	C_s
396	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
397	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
398	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
399	CH₃SH	Methanethiol	¹A^'	C_s
400	CH₃SH⁺	Methanethiol cation	²A^"	C_s
401	SiH₃OH	silanol
402	NH₂OH₂⁺	protonated hydroxylamine
403	NH₃OH⁺	N-protonated hydroxylamine
404	H₂OH₂O	water dimer	¹A^'	C_s
405	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
406	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
407	LiF	lithium fluoride	¹Σ	C_∞v
408	LiCl	lithium chloride	¹Σ	C_∞v
409	NaF	sodium fluoride	¹Σ	C_∞v
410	NaF⁺	sodium fluoride cation	²Σ	C_∞v
411	NaCl	Sodium Chloride	¹Σ	C_∞v
412	LiBr	Lithium Bromide	¹Σ	C_∞v
413	LiF⁺	lithium fluoride cation	²Π	C_∞v
414	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
415	TiCl	Titanium Monochloride	⁴Σ	C_∞v
416	ZnF	Zinc monofluoride	²Σ	C_∞v
417	CaBr	Calcium monobromide
418	BF	Boron monofluoride	¹Σ	C_∞v
419	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
420	ScF	Scandium monofluoride	¹Σ	C_∞v
421	GaF	Gallium monofluoride	¹Σ	C_∞v
422	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
423	AlBr	Aluminum monobromide
424	GaCl	Gallium monochloride	¹Σ_G	C_∞v
425	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
426	GaBr	Gallium monobromide
427	CF	Fluoromethylidyne	²Π	C_∞v
428	SiF	silicon monofluoride	²Π	C_∞v
429	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
430	SiCl	Clorosilylidyne	²Π	C_∞v
431	CBr	Carbon monobromide	²Π	C_∞v
432	GeF	Germanium monofluoride	²Π	C_∞v
433	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
434	GeCl	Germanium monochloride	²Π	C_∞v
435	GeCl⁺	Germanium monochloride cation
436	SiBr	Silicon monobromide	²Π	C_∞v
437	SiBr⁺	Silicon monobromide cation
438	NCl	nitrogen monochloride	³Σ	C_∞v
439	AsF	Arsenic monofluoride	³Σ	C_∞v
440	AsCl	Arsenic monochloride	³Σ	C_∞v
441	PBr	Phosphorus monobromide
442	FO	Oxygen monofluoride	²Π	C_∞v
443	ClO	Monochlorine monoxide	²Π	C_∞v
444	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
445	SF	Monosulfur monofluoride	²Π	C_∞v
446	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
447	SCl	sulfur monochloride	²Π	C_∞v
448	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
449	BrO	Bromine monoxide	²Π	C_∞v
450	BrO⁺	Bromine monoxide cation
451	SeF	Selenium monofluoride	²Π	C_∞v
452	SBr	Sulfur monobromide radical
453	SBr⁺	Sulfur monobromide cation
454	SeCl	Selenium monochloride	²Π	C_∞v
455	SeBr	Selenium monobromide
456	BrCl	Bromine monochloride	¹Σ	C_∞v
457	F₂	Fluorine diatomic	¹Σ_g	D_∞h
458	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
459	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
460	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
461	ClF⁺	clorine monofluoride cation	²Π	C_∞v
462	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
463	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
464	BrF	Bromine monofluoride	¹Σ	C_∞v
465	Br₂	Bromine diatomic	¹Σ_g	D_∞h
466	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
467	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
468	HCF	Fluoromethylene	¹A^'	C_s
469	HCF	Fluoromethylene	³A^"	C_s
470	HSiF	fluorosilylene
471	HSiCl	Chlorosilylene
472	HSiBr	monobromosilylene
473	HOF	Hypofluorous acid	¹A^'	C_s
474	HOCl	hypochlorous acid	¹A^'	C_s
475	HOCl⁺	hypochlorous acid cation
476	F₂H⁺	Fluorine, protonated	¹A^'	C_s
477	ClFH⁺	Chlorine fluoride, F-protonated
478	FClH⁺	Chlorine fluoride, Cl-protonated
479	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
480	CH₂Br	bromomethyl radical
481	CH₂F	fluoromethyl radical	²A	C_s
482	CH₂F⁺	fluoromethyl cation
483	CH₂Cl⁺	chloromethyl cation
484	CH₂Cl	chloromethyl radical	²A^'	C_s
485	CH₂Cl	chloromethyl radical	²B₁	C_2v
486	NH₂Cl	chloramine	¹A^'	C_s
487	CH₃F⁺	methyl fluoride cation
488	CH₃F	Methyl fluoride	¹A₁	C_3v
489	CH₃Cl	Methyl chloride	¹A₁	C_3v
490	CH₃Cl⁺	Methyl chloride cation
491	SiH₃F	monofluorosilane	¹A₁	C_3v
492	SiH₃Cl	chlorosilane	¹A₁	C₁
493	CH₃Br	methyl bromide	¹A₁	C_3v
494	GeH₃F	monofluorogermane
495	GeH₃Cl	monochlorogermane
496	SiH₃Br	bromosilane	¹A₁	C_3v
497	NH₃Cl⁺	protonated monochloroammonia
498	CH₃ClH⁺	methyl chloride, protonated
499	NH₄Cl	Ammonium chloride
500	LiNe⁺	Lithium Neon cation

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

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

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

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

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride 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

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

Nitrogen atom

²D

K_h

N⁺

Nitrogen atom cation

³P

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

100

phosphorus monohydride

³Σ^-

C_∞v

101

AsH

Arsenic monohydride

³Σ

C_∞v

102

NH₂

Amino radical

²B₁

C_2v

103

NH₂⁺

Amino cation

³B₁

C_2v

104

NH₂⁺

Amino cation

¹A₁

C_2v

105

NH₃

Ammonia

¹A₁

C_3v

106

NH₃^-

Ammonia anion

²A₁

C_3v

107

NH₃⁺

ammonia cation

²A₂^"

D_3h

108

PH₃

Phosphine

¹A₁

C_3v

109

PH₃⁺

Phosphine cation

²A₁

C_3v

110

AsH₃

Arsine

¹A₁

C_3v

111

AsH₃⁺

Arsine cation

²A₁

C_3v

112

AsH₄⁺

Arsonium

113

NH₄

Ammonium radical

114

NH₄⁺

ammonium cation

¹A₁

T_d

115

PH₄

Phosphoranyl radical

116

PH₄⁺

phosphonium cation

117

Oxygen atom

³S

K_h

118

O⁺

Oxygen atom cation

⁴S

K_h

119

Sulfur atom

³P

K_h

120

Sulfur atom

121

S^-

Sulfur atom anion

²P

K_h

122

S⁺

Sulfur atom cation

⁴S

K_h

123

Selenium atom

³P

K_h

124

Se^-

Selenium atom anion

²P

K_h

125

Se⁺

Selenium atom cation

⁴S

K_h

126

Hydroxyl radical

²Π

C_∞v

127

OH^-

hydroxide anion

¹Σ

C_∞v

128

OH⁺

hydoxyl cation

³Σ

C_∞v

129

Mercapto radical

²Π

C_∞v

130

HS^-

mercapto anion

¹Σ

C_∞v

131

HS⁺

sulfur monohydride cation

³Σ

C_∞v

132

CrH

Chromium hydride

⁶Σ

C_∞v

133

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

134

HSe

Selenium monohydride

²Π

C_∞v

135

HSe^-

selenium monohydride anion

¹Σ

C_∞v

136

HSe⁺

selenium monohydride cation

³Σ

C_∞v

137

H₂O

Water

¹A₁

C_2v

138

H₂O^-

water anion

²A₁

C_2v

139

H₂O^-

water anion

²A^'

C_s

140

H₂O⁺

water cation

²B₁

C_2v

141

HDO

Water-d1

¹A₁

C_2v

142

H₂S

Hydrogen sulfide

¹A₁

C_2v

143

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

144

H₂Se

Hydrogen selenide

¹A₁

C_2v

145

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

146

H₃O⁺

hydronium cation

¹A₁

C_3v

147

H₃S⁺

Sulfonium cation

¹A₁

C_3v

148

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

149

Fluorine atom

²P

K_h

150

F^-

Fluorine atom anion

¹S

K_h

151

F⁺

Fluorine atom cation

³S

K_h

152

F⁺

Fluorine atom cation

¹D

K_h

153

Chlorine atom

²P

K_h

154

Cl^-

Chlorine atom anion

¹S

K_h

155

Cl⁺

Chlorine atom cation

³P

K_h

156

Cl⁺

Chlorine atom cation

¹D

K_h

157

Bromine atom

²P

K_h

158

Br^-

Bromine atom anion

¹S

K_h

159

Br⁺

Bromine atom cation

³P

K_h

160

Hydrogen fluoride

¹Σ

C_∞v

161

HF^-

hydrogen fluoride anion

²Σ

C_∞v

162

HF⁺

hydrogen fluoride cation

²Π

C_∞v

163

HCl

Hydrogen chloride

¹Σ

C_∞v

164

HCl^-

hydrogen chloride anion

²Σ

C_∞v

165

HCl⁺

hydrogen chloride cation

²Π

C_∞v

166

HBr

hydrogen bromide

¹Σ

C_∞v

167

HBr^-

hydrogen bromide anion

²Σ

C_∞v

168

HBr⁺

hydrogen bromide cation

²Π

C_∞v

169

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

170

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

171

Neon atom

¹S

K_h

172

Neon atom

173

Ne⁺

Neon atom cation

²P

K_h

174

Argon atom

¹S

K_h

175

Krypton atom

¹S

K_h

176

Kr⁺

Krypton cation

²P

K_h

177

HeLi⁺

Helium Lithium cation

178

NeH

neon hydrogen

²Σ

C_∞v

179

ArH⁺

Argon hydride cation

¹Σ

C_∞v

180

KrH⁺

Protonated Krypton

¹Σ

C_∞v

181

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

182

NaLi

lithium sodium

¹Σ

C_∞v

183

Na₂

Sodium diatomic

¹Σ_g

D_∞h

184

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

185

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

186

NaK⁺

Sodium Potassium diatomic cation

187

BeMg

Beryllium Magnesium

¹Σ

C_∞v

188

LiB

Lithium boride

³Π

C_∞v

189

LiAl

Lithium Aluminum

190

NaAl

Sodium aluminum

¹Σ

C_∞v

191

BeB

Beryllium monoboride

²Π

C_∞v

192

B₂

Boron diatomic

³Σ_g

D_∞h

193

B₂

Boron diatomic

¹Σ_g

D_∞h

194

B₂

Boron diatomic

⁵Σ_u

D_∞h

195

B₂⁺

Boron diatomic cation

²Π

D_∞h

196

BAl

Boron Aluminum

³Σ

C_∞v

197

BGa

Boron Gallium

³Σ

C_∞v

198

AlGa

Aluminum Gallium

³Σ

C_∞v

199

AlGa

Aluminum Gallium

¹Σ

C_∞v

200

Ga₂

Gallium diatomic

³P_iu

201

HBBH

Diborane(2)

³Σ_G

D_∞h

202

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

203

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

204

B₂H₆

Diborane

¹A_g

D_2h

205

B₂H₆⁺

Diborane cation

206

Ga₂H₆

digallane

¹A_G

D_2h

207

BeC

Beryllium Carbide

³Σ^-

C_∞v

208

BeC

Beryllium Carbide

209

CaC

Calcium monocarbide

210

AlC

Aluminum carbide

⁴Σ

C_∞v

211

BSi

Boron silicide

⁴Σ

C_∞v

212

BSi

Boron silicide

²Σ

C_∞v

213

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

214

C₂

Carbon diatomic

³Σ_g^-

215

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

216

SiC

silicon monocarbide

¹Σ

C_∞v

217

GeC

Germanium monocarbide

¹Σ

C_∞v

218

SiGe

Silicon Germanium

219

C₂H

Ethynyl radical

²Σ

C_∞v

220

C₂H^-

Ethynyl anion

¹Σ

C_∞v

221

C₂H₂

Acetylene

¹Σ_g

D_∞h

222

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

223

C₂H₂⁺

acetylene cation

224

H₂CC^-

vinylidene anion

225

HCCH^-

acetylene anion

226

HCCH^-

acetylene anion

227

Si₂H₂

disilyne

228

Si₂H₂

disilyne

229

Si₂H₂

disilyne

230

Si₂H₂

disilyne

231

CH₃Li

methyl lithium

¹A₁

C_3v

232

CH₂BH

methyleneborane

¹A₁

C_2v

233

C₂H₃

vinyl

²A^'

C_s

234

C₂H₃^-

vinyl anion

¹A^'

C_s

235

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

236

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

237

C₂H₄

Ethylene

¹A_g

D_2h

238

C₂H₄^-

Ethylene anion

²A_g

C_2h

239

C₂H₄⁺

Ethylene cation

²B₃

D₂

240

Si₂H₄

Disilene

241

Si₂H₄

Disilene

242

Si₂H₄

Disilene

243

CH₃BH₂

methylborane

¹A^'

C_s

244

C₂H₅

Ethyl radical

²A^'

C_s

245

C₂H₆

Ethane

¹A_1g

D_3d

246

Si₂H₆

disilane

¹E_u

D_3d

247

LiN

Lithium Nitride

³Σ

C_∞v

248

LiP

Lithium monophosphide

249

LiP

Lithium monophosphide

250

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

251

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

252

MgN

Magnesium Nitride

253

MgN

Magnesium Nitride

254

Boron monophosphide

³Π

C_∞v

255

Boron monophosphide

¹Σ

C_∞v

256

AlP

Aluminum monophosphide

³Σ

C_∞v

257

AlP

Aluminum monophosphide

³Π

C_∞v

258

AlP

Aluminum monophosphide

¹Σ

C_∞v

259

GaP

Gallium monophosphide

³Σ

C_∞v

260

GaP

Gallium monophosphide

¹Σ

C_∞v

261

GaAs

Gallium arsenide

³Π

262

GaAs

Gallium arsenide

¹Σ

263

boron nitride

³Π

C_∞v

264

boron nitride

¹Σ

C_∞v

265

Cyano radical

²Σ

C_∞v

266

CN^-

cyanide anion

¹Σ

C_∞v

267

SiP

Silicon monophosphide

²Π

C_∞v

268

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

269

N₂

Nitrogen diatomic

270

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

271

Phosphorus mononitride

¹Σ

C_∞v

272

HCN

Hydrogen cyanide

¹Σ

C_∞v

273

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

274

HNC⁺

hydrogen isocyanide cation

275

HCP⁺

Phosphaethyne cation

276

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

277

LiNH₂

lithium amide

278

HBNH

Boranimine

¹Σ

C_∞v

279

H₂NN

Isodiazene

280

N₂H₂

(E)-diazene

¹A_g

C_2h

281

N₂H₂

(Z)-Diazene

¹A₁

C_2v

282

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

283

CH₂NH

Methanimine

¹A^'

C_s

284

CH₂NH⁺

Methanimine cation

285

CHNH₂

aminomethylene

286

CHNH₂⁺

Aminocarbene cation

287

BH₂NH₂

Boranamine

288

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

289

N₂H₄

Hydrazine

¹A

C₂

290

N₂H₄⁺

hydrazine cation

²A_G

C_2h

291

CH₃NH₂

methyl amine

¹A^'

C_s

292

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

293

SiH₃NH₂

Silane, amino

294

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

295

BH₃PH₃

borane phosphine

296

BH₃NH₃

borane ammonia

¹A₁

C_3v

297

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

298

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

299

N₂H₇⁺

ammonia ammonium dimer

300

LiO

lithium oxide

²Σ

C_∞v

301

LiS

Lithium monosulfide

²Π

C_∞v

302

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

303

NaO

sodium monoxide

²Σ

C_∞v

304

Potassium monoxide

²Σ

C_∞v

305

KO⁺

Potassium monoxide cation

³Σ

C_∞v

306

NaS

Sodium sulfide

²Π

C_∞v

307

LiSe

Lithium monoselenide

308

CaO

Calcium monoxide

¹Σ

C_∞v

309

CaS

Calcium sulfide

¹Σ

C_∞v

310

boron monoxide

²Σ

C_∞v

311

ScO

Scandium monoxide

²Σ

C_∞v

312

GaO

Gallium monoxide

²Σ

C_∞v

313

GaS

Gallium monosulfide

314

Carbon monoxide

¹Σ

C_∞v

315

CO^-

carbon monoxide anion

²Π

C_∞v

316

CO⁺

carbon monoxide cation

²Σ

C_∞v

317

SiO

Silicon monoxide

¹Σ

C_∞v

318

SiS

silicon monosulfide

¹Σ

C_∞v

319

TiO

Titanium monoxide

³Δ

C_∞v

320

CSe

Carbon monoselenide

¹Σ

C_∞v

321

GeO

Germanium monoxide

¹Σ

C_∞v

322

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

323

GeS

Germanium monosulfide

¹Σ

C_∞v

324

SiSe

Silicon Monoselenide

325

SiSe⁺

Silicon Monoselenide cation

326

GeSe

Germanium monoselenide

327

Nitric oxide

²Π

C_∞v

328

NO^-

nitric oxide anion

³Σ

C_∞v

329

NO⁺

nitric oxide cation

¹Σ

C_∞v

330

Mononitrogen monosulfide

²Π

C_∞v

331

Phosphorus monoxide

²Π

C_∞v

332

phosphorus sulfide

²Σ

C_∞v

333

Vanadium monoxide

⁴Σ^-

334

NSe

Nitrogen monoselenide

²Π

C_∞v

335

AsS

Arsenic monosulfide

²Π

C_∞v

336

PSe

Phosphorus monoselenide

²Π

C_∞v

337

AsSe

Arsenic monoselenide

²Π

C_∞v

338

O₂

Oxygen diatomic

³Σ_g

D_∞h

339

O₂^-

oxygen diatomic anion

²Π

D_∞h

340

O₂^--

dioxygen dianion

341

Sulfur monoxide

³Σ

C_∞v

342

Sulfur monoxide

¹Σ

C_∞v

343

SO⁺

sulfur monoxide cation

²Π

C_∞v

344

S₂

Sulfur diatomic

³Σ_g

D_∞h

345

SeO

Selenium monoxide

³Σ

C_∞v

346

Se₂

Selenium diatomic

³Σ_g

D_∞h

347

LiOH

lithium hydroxide

¹Σ

C_∞v

348

KOH

Potassium hydroxide

¹Σ

C_∞v

349

BeOH

beryllium monohydroxide

²A^'

C_s

350

BeOH

beryllium monohydroxide

²Σ

C_∞v

351

HBO

Boron hydride oxide

¹Σ

C_∞v

352

HBS

hydrogen boron sulfide

¹Σ

C_∞v

353

COH

Hydroxymethylidyne

354

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

355

HCO

Formyl radical

²A^'

C_s

356

HCO^-

formyl anion

¹A^'

C_s

357

HCO⁺

Formyl cation

¹Σ

C_∞v

358

HNO

Nitrosyl hydride

¹A^'

C_s

359

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

360

NOH

Hydroxyimidogen

³A^"

C_s

361

NOH⁺

O-protonated nitric oxide

²A^'

C_s

362

HO₂

Hydroperoxy radical

²A^"

C_s

363

HO₂⁺

Hydroperoxy cation

³A^"

C_s

364

HSO⁺

Sulfur Monoxide, S-protonated

365

SOH

Sulfur Hydroxide

366

SOH⁺

Sulfur Monoxide, protonated

367

H₂CO

Formaldehyde

¹A₁

C_2v

368

H₂CO^-

formaldehyde anion

²A^'

C_s

369

H₂CO^-

formaldehyde anion

370

H₂CO⁺

formaldehyde cation

²B₂

C_2v

371

H₂CS

Thioformaldehyde

¹A₁

C_2v

372

H₂CS^-

thioformaldehyde anion

373

H₂CS^-

thioformaldehyde anion

374

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

375

H₂CSe

Selenoformaldehyde

376

H₂NO

nitroxide

²B₁

C_2v

377

H₂NO

nitroxide

²A^'

C_s

378

H₂O₂

Hydrogen peroxide

¹A

C₂

379

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

380

H₂OO

water oxide

381

HOSH

hydrogen thioperoxide

382

H₂S₂

Disulfane

¹A

C₂

383

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

384

H₂Se₂

hydrogen diselenide

385

CH₂OH

Hydroxymethyl radical

²A

C₁

386

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

387

CH₃O^-

methoxy anion

¹A₁

C_3v

388

CH₃O⁺

Methoxy cation

³A₁

C_3v

389

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

390

NH₂OH

hydroxylamine

¹A^'

C_s

391

NH₂OH⁺

Hydroxylamine cation

392

NH₂SH

Thiohydroxylamine

393

NH₂SH

Thiohydroxylamine

394

NH₃S

sulfidoazane

395

CH₃OH

Methyl alcohol

¹A^'

C_s

396

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

397

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

398

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

399

CH₃SH

Methanethiol

¹A^'

C_s

400

CH₃SH⁺

Methanethiol cation

²A^"

C_s

401

SiH₃OH

silanol

402

NH₂OH₂⁺

protonated hydroxylamine

403

NH₃OH⁺

N-protonated hydroxylamine

404

H₂OH₂O

water dimer

¹A^'

C_s

405

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

406

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

407

LiF

lithium fluoride

¹Σ

C_∞v

408

LiCl

lithium chloride

¹Σ

C_∞v

409

NaF

sodium fluoride

¹Σ

C_∞v

410

NaF⁺

sodium fluoride cation

²Σ

C_∞v

411

NaCl

Sodium Chloride

¹Σ

C_∞v

412

LiBr

Lithium Bromide

¹Σ

C_∞v

413

LiF⁺

lithium fluoride cation

²Π

C_∞v

414

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

415

TiCl

Titanium Monochloride

⁴Σ

C_∞v

416

ZnF

Zinc monofluoride

²Σ

C_∞v

417

CaBr

Calcium monobromide

418

Boron monofluoride

¹Σ

C_∞v

419

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

420

ScF

Scandium monofluoride

¹Σ

C_∞v

421

GaF

Gallium monofluoride

¹Σ

C_∞v

422

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

423

AlBr

Aluminum monobromide

424

GaCl

Gallium monochloride

¹Σ_G

C_∞v

425

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

426

GaBr

Gallium monobromide

427

Fluoromethylidyne

²Π

C_∞v

428

SiF

silicon monofluoride

²Π

C_∞v

429

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

430

SiCl

Clorosilylidyne

²Π

C_∞v

431

CBr

Carbon monobromide

²Π

C_∞v

432

GeF

Germanium monofluoride

²Π

C_∞v

433

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

434

GeCl

Germanium monochloride

²Π

C_∞v

435

GeCl⁺

Germanium monochloride cation

436

SiBr

Silicon monobromide

²Π

C_∞v

437

SiBr⁺

Silicon monobromide cation

438

NCl

nitrogen monochloride

³Σ

C_∞v

439

AsF

Arsenic monofluoride

³Σ

C_∞v

440

AsCl

Arsenic monochloride

³Σ

C_∞v

441

PBr

Phosphorus monobromide

442

Oxygen monofluoride

²Π

C_∞v

443

ClO

Monochlorine monoxide

²Π

C_∞v

444

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

445

Monosulfur monofluoride

²Π

C_∞v

446

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

447

SCl

sulfur monochloride

²Π

C_∞v

448

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

449

BrO

Bromine monoxide

²Π

C_∞v

450

BrO⁺

Bromine monoxide cation

451

SeF

Selenium monofluoride

²Π

C_∞v

452

SBr

Sulfur monobromide radical

453

SBr⁺

Sulfur monobromide cation

454

SeCl

Selenium monochloride

²Π

C_∞v

455

SeBr

Selenium monobromide

456

BrCl

Bromine monochloride

¹Σ

C_∞v

457

F₂

Fluorine diatomic

¹Σ_g

D_∞h

458

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

459

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

460

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

461

ClF⁺

clorine monofluoride cation

²Π

C_∞v

462

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

463

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

464

BrF

Bromine monofluoride

¹Σ

C_∞v

465

Br₂

Bromine diatomic

¹Σ_g

D_∞h

466

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

467

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

468

HCF

Fluoromethylene

¹A^'

C_s

469

HCF

Fluoromethylene

³A^"

C_s

470

HSiF

fluorosilylene

471

HSiCl

Chlorosilylene

472

HSiBr

monobromosilylene

473

HOF

Hypofluorous acid

¹A^'

C_s

474

HOCl

hypochlorous acid

¹A^'

C_s

475

HOCl⁺

hypochlorous acid cation

476

F₂H⁺

Fluorine, protonated

¹A^'

C_s

477

ClFH⁺

Chlorine fluoride, F-protonated

478

FClH⁺

Chlorine fluoride, Cl-protonated

479

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

480

CH₂Br

bromomethyl radical

481

CH₂F

fluoromethyl radical

²A

C_s

482

CH₂F⁺

fluoromethyl cation

483

CH₂Cl⁺

chloromethyl cation

484

CH₂Cl

chloromethyl radical

²A^'

C_s

485

CH₂Cl

chloromethyl radical

²B₁

C_2v

486

NH₂Cl

chloramine

¹A^'

C_s

487

CH₃F⁺

methyl fluoride cation

488

CH₃F

Methyl fluoride

¹A₁

C_3v

489

CH₃Cl

Methyl chloride

¹A₁

C_3v

490

CH₃Cl⁺

Methyl chloride cation

491

SiH₃F

monofluorosilane

¹A₁

C_3v

492

SiH₃Cl

chlorosilane

¹A₁

C₁

493

CH₃Br

methyl bromide

¹A₁

C_3v

494

GeH₃F

monofluorogermane

495

GeH₃Cl

monochlorogermane

496

SiH₃Br

bromosilane

¹A₁

C_3v

497

NH₃Cl⁺

protonated monochloroammonia

498

CH₃ClH⁺

methyl chloride, protonated

499

NH₄Cl

Ammonium chloride

500

LiNe⁺

Lithium Neon cation

501

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

502

Ar₂

Argon diatomic

¹S_g

D_∞h

503

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

504

Li₃

Lithium trimer

²B₂

C_2v

505

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

506

C₃

carbon trimer

¹Σ_g

D_∞h

507

C₃

carbon trimer

¹A₁

C_2v

508

SiC₂

Silicon dicarbide

509

C₃H₃

cyclopropenyl radical

²A^'

C_s

510

C₃H₄

cyclopropene

¹A₁

C_2v

511

CH₂CCH₂

allene

¹A₁

D_2d

512

CH₃CCH

propyne

¹A^'

C_3v

513

C₃H₅

Allyl radical

²A₂

C_2v

514

C₃H₅

Allyl radical

²A^"

C_s

515

C₃H₆

Cyclopropane

¹A₁^'

D_3h

516

CH₂CHCH₃

Propene

¹A^'

C_s

517

C₃H₇

n-Propyl radical

²A^"

C₁

518

C₃H₇⁺

cyclopropane, protonated

519

CH₃CHCH₃

Isopropyl radical

²A

C₂

520

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

521

C₃H₈

Propane

¹A₁

C_2v

522

Si₃H₈

trisilane

523

LiCN

lithium cyanide

¹Σ

C*V LiCN

524

LiCN

lithium cyanide

¹A^'

C_s

525

LiCN

lithium cyanide

¹Σ

C*V LiNC

526

NaCN

Sodium Cyanide

¹Σ

C_∞v

527

NaCN

Sodium Cyanide

¹A

C_s

528

NaCN

Sodium Cyanide

¹Σ

C_∞v

529

KCN

Potassium cyanide

¹Σ

C_∞v

530

KCN

Potassium cyanide

¹Σ

C_∞v

531

KCN

Potassium cyanide

¹A^'

C_s

532

ZnCN

Zinc monocyanide

²Σ

C_∞v

533

ZnNC

Zinc isocyanide

²Σ

C_∞v

534

AlCN

Aluminum monocyanide

535

AlNC

Aluminum isocyanide

536

CNN

Diazocarbene

537

N₃

azide radical

²Π_g

D_∞h

538

N₃⁺

azide cation

³Σ_g

D_∞h

539

N₃⁺

azide cation

³Σ

C_∞v

540

HCCN

cyanomethylene

³A^"

C_s

541

HCCN

cyanomethylene

³Σ

C_∞v

542

HCCN

cyanomethylene

543

HN₃

hydrogen azide

¹A^'

C_s

544

HN₃⁺

Hydrazoic acid cation

545

HNCNH

diiminomethane

¹A

C₂

546

NH₂CN

cyanamide

¹A₁

C_2v

547

HNNNH⁺

1,2-Triazadienium

548

NH₂NN⁺

hydrazoic acid, protonated

549

CH₃CN

Acetonitrile

¹A₁

C_3v

550

CH₃CN^-

acetonitrile anion

²E

C_3v

551

CH₃CN^-

acetonitrile anion

²A^'

C_s

552

CHNCH₂

2H-Azirine

553

CHNHCH

1H-Azirine

554

H₂CCNH

Ethenimine

555

H₂CNCH

methyleneaminomethylene

556

HCCNH₂

Ethynamine

557

HCNCH₂⁺

2H-Azirine cation

558

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

559

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

560

NH₂CNH⁺

cyanamide, cn protonated

561

NH₃CN⁺

cyanamide, amine protonated

562

CH₂CHNH

vinylazine

²A^"

CS cis

563

CH₂CHNH

vinylazine

²A^"

CS trans

564

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

565

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

566

CH₃CH₂NH₂

Ethylamine

567

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

568

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

569

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

570

Li₂O

dilithium oxide

¹Σ_g

D_∞h

571

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

572

Li₂S

dilithium sulfide

¹A₁

C_2v

573

Na₂O

disodium monoxide

¹Σ_g

Linear

574

Na₂O

disodium monoxide

¹A₁

C_2v

575

Na₂S

Sodium sulfide

576

Na₂S

Sodium sulfide

577

LiO₂

Lithium dioxide

578

NaO₂

Sodium superoxide

579

CCO

Dicarbon monoxide

³Σ

C_∞v

580

CCO

Dicarbon monoxide

¹Π

C_∞v

581

NCO

isocyanato radical

²Π

C_∞v

582

N₂O

Nitrous oxide

¹Σ

C_∞v

583

N₂O^-

Nitrous oxide anion

²A^'

C_s

584

CO₂

Carbon dioxide

¹Σ_g

D_∞h

585

OCS

Carbonyl sulfide

¹Σ

C_∞v

586

CS₂

Carbon disulfide

¹Σ_g

D_∞h

587

TiO₂

Titanium dioxide

¹A₁

C_2v

588

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

589

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

590

OCSe

Carbonyl selenide

¹Σ

C_∞v

591

SCSe

Carbon sulfide selenide

592

CSe₂

Carbon diselenide

¹A₁

D_∞h

593

NO₂

Nitrogen dioxide

²A₁

C_2v

594

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

595

NSO

sulfinyl amidogen

596

SNO

Nitrogen oxide sulfide

597

O₃

Ozone

¹A₁

C_s

598

SO₂

Sulfur dioxide

¹A₁

C_2v

599

SSO

Disulfur monoxide

¹A^'

C_s

600

S₃

Sulfur trimer

¹A₁

C_2v

601

S₃

Sulfur trimer

602

S₃⁺

Sulfur trimer cation

²B₂

C_2v

603

SeO₂

Selenium dioxide

¹A₁

C_2v

604

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

605

HCCO

ketenyl radical

²Π

C_∞v

606

HCCO

ketenyl radical

²A^"

C_s

607

HCNO

fulminic acid

¹Σ

C_∞v

608

HCNO

fulminic acid

¹A^'

C_s

609

HNCS

Isothiocyanic acid

610

HSCN

thiocyanic acid

¹A^'

C_s

611

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

612

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

613

HOCO

Hydrocarboxyl radical

¹A^'

cis

614

HOCO

Hydrocarboxyl radical

¹A^'

trans

615

O₃H⁺

protonated ozone

¹A^'

C_s

616

O₃H⁺

protonated ozone

617

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

618

C₂H₂O

Oxirene

¹A₁

C_2v

619

CH₂CO

Ketene

¹A₁

C_2v

620

CH₂CS

Thioketene

621

Be(OH)₂

Beryllium hydroxide

622

Be(OH)₂

Beryllium hydroxide

623

NH₂NO

Nitrosamide

¹A

C₁

624

H₂COO

Dioxymethyl radical

²A^'

C_s

625

H₂COO⁺

dioxymethyl cation

²A^'

C_s

626

HCOOH

Formic acid

¹A^'

C_s

627

HCOOH

Formic acid

628

HSSSH

trisulfane

¹A^'

C_s

629

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

630

BH₃CO

Borane carbonyl

¹A₁

C_3v

631

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

632

CH₂COH⁺

ketene, protonated

633

CH₂NOH

formaldoxime

¹A^'

C_s

634

CH₃NO

nitrosomethane

¹A^'

C_s

635

CNOH₃

1,2-oxaziridine

¹A

C₁

636

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

637

CHSNH₂

thioformamide

638

NHCHSH

Methanimidothioic acid

639

C₂H₄O

Ethylene oxide

¹A₁

C_2v

640

C₂H₄O⁺

ethylene oxide cation

641

CH₃CHO

Acetaldehyde

¹A^'

C_s

642

CH₃CHO⁺

acetaldehyde cation

643

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

644

C₂H₄S

Thiirane

¹A₁

C_2v

645

CH₂CHSH

Ethenethiol

646

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

647

NH₂CHOH⁺

Formamide, O-protonated

648

CH₃SSH

Hydrogen methyl disulfide

649

HSCH₂SH

Methanedithiol

650

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

651

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

652

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

653

NH₂CH₂OH

aminomethanol

654

CH₃CH₂OH

Ethanol

¹A^'

C_s

655

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

656

CH₃CH₂SH

ethanethiol

¹A^'

C_s

657

CH₃CH₂SH

ethanethiol

¹A

C₁

658

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

659

CH₃SCH₃⁺

dimethyl sulfide cation

660

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

661

CuF₂

Copper difluoride

²Π_g

D_∞h

662

CNF

iso cyanogen fluoride

¹Σ

C_∞v

663

BrCN

Cyanogen bromide

¹Σ

C_∞v

664

FBO

Boron monofluoride monoxide

665

BeBr₂

Beryllium bromide

666

CaBr₂

Calcium dibromide

667

FCO

Carbonyl fluoride

²A^'

C_s

668

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

669

ClCO

carbonyl monochloride

²A^'

C_s

670

BF₂

Boron difluoride radical

²A₁

C_2v

671

FNO

Nitrosyl fluoride

¹A^'

C_s

672

ClNO

Nitrosyl chloride

¹A^'

C_s

673

FNS

Thionitrosyl fluoride

¹A^'

C_s

674

FSN

Thiazyl fluoride

¹A^'

C_s

675

OPCl

Phosphorus oxychloride

676

CF₂

Difluoromethylene

¹A₁

D_∞h

677

CFCl

chlorofluoromethylene

¹A^'

C_s

678

SiF₂

Silicon difluoride

¹A₁

C_2v

679

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

680

GeCl₂

Germanium dichloride

¹A₁

C_2v

681

CBr₂

dibromomethylene

¹A₁

C_2v

682

CBr₂

dibromomethylene

³B₁

C_2v

683

FOO⁺

Fluorine dioxide cation

684

OClO

Chlorine dioxide

²B₁

D_∞h

685

OClO^-

Chlorine dioxide anion

¹A^'

C_s

686

ClSO

Sulfur chloride oxide

²A^"

C_s

687

BrOO

Bromine dioxide

688

OBrO

Bromine dioxide radical

²B₁

C_2v

689

PF₂

Phosphorus difluoride

690

PF₂⁺

Phosphorus difluoride cation

691

FClO

chlorosyl fluoride

¹A^'

C_s

692

ClOF

Chlorine hypofluorite

¹A^'

C_s

693

SF₂

sulfur difluoride

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

CS₃^--

Carbonotrithioate

766

NO₃^-

nitrate anion

¹A₁^'

D_3h

767

SO₃

Sulfur trioxide

¹A₁^'

D_3h

768

SO₃^--

Sulfate dianion

769

S₄

Sulfur tetramer

770

S₄

Sulfur tetramer

771

S₄

Sulfur tetramer

772

HNO₃

Nitric acid

¹A^'

C_s

773

NH₂NO₂

nitramide

¹A^'

C_s

774

C₃H₂O

Propadienal

775

C₃H₂O

Propadienal

776

C₂H₂O₂

Ethanedial

¹A_g

C_2h

777

H₂SO₃

Sulfurous acid

¹A^'

C_s

778

C₂H₃NO

Nitrosoethylene

779

CH₃NCO

methylisocyante

780

HOCH₂CN

cyanomethanol

781

CH₃NO₂

Methane, nitro-

¹A^'

C_s

782

NH₂COOH

Carbamic acid

¹A^'

C_s

783

NH₂COOH

Carbamic acid

¹A

C₁

784

H₃AlO₃

Aluminum hydroxide

785

CH₂CHCHO

Acrolein

¹A^'

C_s

786

CH₂CHCHO

Acrolein

787

NH₂CONH₂

Urea

¹A₁

C_2v

788

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

789

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

790

CH₃COCH₂

Acetonyl radical

²A^"

C_s

791

CH₂C(OH)NH₂

1-amino vinyl alchohol

792

CH₃C(OH)=NH

Ethaninidic acid

793

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

794

HCONHCH₃

N-methylformamide

¹A^'

CS cis

795

HCONHCH₃

N-methylformamide

¹A^'

CS trans

796

CH₃CSNH₂

Ethanethioamide

797

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

798

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

799

C₃H₅OH

Cyclopropanol

¹A

C₁

800

C₃H₆O

2-Propen-1-ol

¹A

C₁

801

C₃H₆O

Acetone enol

¹A^'

C_s

802

C₃H₆O

Oxetane

¹A₁

C_2v

803

C₃H₆O

Oxetane

¹A^'

C_s

804

CH₃CH₂CHO

Propanal

¹A^'

C_s

805

CH₃COCH₃

Acetone

¹A₁

C_2v

806

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

807

C₃H₇OH

1-Propanol

808

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

809

Li₂F₂

Lithium fluoride dimer

810

FNO₂

Nitryl fluoride

¹A₁

C_2v

811

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

812

ClONO

chlorine nitrite

¹A^'

CS cis

813

CF₂O

Carbonic difluoride

¹A₁

C_2v

814

CF₂O⁺

Carbonic difluoride cation

815

BF₃

Borane, trifluoro-

¹A^'

D_3h

816

BF₃⁺

boron trifluoride cation

817

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

818

BClF₂

Chlorodifluoroborane

819

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

820

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

821

BCl₃⁺

Boron Trichloride cation

822

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

823

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

824

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

825

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

826

CF₂Cl

difluorochloromethyl radical

827

SiF₃

Silicon trifluoride radical

²A₁

C_3v

828

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

829

CFCl₂

dichlorofluoromethyl radical

830

CBr₃

tribromomethyl radical

831

ClO₂F

Chloryl fluoride

¹A^'

C_s

832

ClOOCl

Dichlorine dioxide

¹A

C₂

833

SSCl₂

Thiothionyl chloride

834

NF₃

Nitrogen trifluoride

¹A₁

C_3v

835

NCl₃

nitrogen trichloride

¹A₁

C_3v

836

AsCl₃

Arsenous trichloride

¹A₁

C_3v

837

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

838

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

839

ClF₃

Chlorine trifluoride

¹A₁

C_2v

840

HClO₃

Chloric Acid

¹A^'

C_s

841

HClO₃

Chloric Acid

¹A

C₁

842

CHF₃

Methane, trifluoro-

¹A₁

C_3v

843

SiHF₃

trifluorosilane

844

CHCl₃

Chloroform

¹A₁

C_3v

845

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

846

CHFClBr

fluorochlorobromomethane

¹A

C₁

847

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

848

CHBr₂F

dibromofluoromethane

849

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

850

AsF₃H⁺

Arsenic trifluoride, protonated

851

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

852

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

853

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

854

CHBrCHBr

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

855

CHBrCHBr

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

856

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

857

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

858

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

859

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

860

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

861

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

862

CH₂BrCH₂Cl

1-bromo-2-chloroethane

863

CH₂BrCH₂Cl

1-bromo-2-chloroethane

864

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

865

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

866

CH₂CHCH₂F

Allyl Fluoride

867

CH₂CHCH₂F

Allyl Fluoride

868

CH₃CHCHF

trans-1-Fluoro-1-propene

869

CH₂FCH₂OH

2-fluoroethanol

870

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

871

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

872

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

873

CH₂FCH₂CH₃

1-Fluoropropane

874

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

875

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

876

B₅H₉

pentaborane9

877

C₅H₄

pentatetraene

878

C₅H₆

Propellane

¹A₁

D_3h

879

C₅H₈

Bicyclo[1.1.1]pentane

880

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

881

CH₂N₄

1H-Tetrazole

¹A^'

C_s

882

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

883

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

884

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

885

C₄H₅N

Pyrrole

¹A₁

C_2v

886

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

887

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

888

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

889

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

890

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

891

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

892

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

893

B₂O₃

diboron trioxide

894

B₂O₃

diboron trioxide

895

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

896

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

897

CHOOCHO

diformyl ether

898

C₃H₃NO

Isoxazole

¹A^'

C_s

899

C₃H₃NO

Oxazole

¹A^'

C_s

900

C₃H₃NS

Thiazole

901

C₄H₄O

Furan

¹A₁

C₂

902

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

903

C₄H₄Se

selenophene

904

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

905

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

906

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

907

CH₂CHSCHCH₂

Divinyl sulfide

908

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

909

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

910

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

911

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

912

C₄H₁₀O

Methyl propyl ether

¹A

C₁

913

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

914

C₄H₉SH

1-Butanethiol

915

BrONO₂

Bromine nitrate

¹A^'

C_s

916

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

917

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

918

TiF₄

Titanium tetrafluoride

¹A₁

T_d

919

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

920

GeF₄

Germanium tetrafluoride

¹A₁

T_d

921

CCl₄

Carbon tetrachloride

¹A₁

T_d

922

CBrCl₂F

bromodichlorofluoromethane

923

CBr₂ClF

dibromochlorofluoromethane

924

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

925

CFBr₃

fluorotribromomethane

¹A₁

C_3v

926

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

927

CBr₄

Carbon tetrabromide

¹A₁

T_d

928

SiBr₄

Silicon tetrabromide

¹A₁

T_d

929

GeBr₄

Germanium tetrabromide

930

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

931

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

932

SeF₄

Selenium tetrafluoride

933

SCl₄

Sulfur tetrachloride

934

CH₂ClCCCl

1,3-dichloropropyne

935

CHCl₂CCH

3,3-dichloropropyne

936

CHCl₂CHO

dichloroacetaldehyde

937

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

938

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

939

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

940

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

941

CH₂FCH₂CH₂F

1,3-difluoropropane

942

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

943

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

944

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

945

C₂H₂N₂O

Furazan

946

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

947

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

948

C₆H₂

hexatriyne

¹Σ_g

D_∞h

949

C₆H₆

Prismane

950

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

951

C₆H₆

Benzene

¹A_1g

D_6h

952

C₆H₆

Benzvalene

¹A₁

C_2v

953

C₆H₆

Dewar Benzene

954

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

955

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

956

C₆H₈

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

¹A^'

C_2h

957

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

958

C₆H₁₀

3-Hexyne

¹A₁

C_2v

959

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

960

C₆H₁₂

hex-1-ene

¹A^'

C_s

961

N₃P₃

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

962

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

963

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

964

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

965

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

966

C₃H₂O₃

vinylene carbonate

967

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

968

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

969

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

970

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

971

C₅H₆O

2H-Pyran

972

C₅H₆O

Pentadienal

973

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

974

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

975

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

976

C₅H₈O

Cyclopentanone

¹A

C₂

977

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

978

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

979

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

980

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

981

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

982

C₄F₂

difluorobutadiyne

983

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

984

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

985

C₂ClF₃

Ethene, chlorotrifluoro-

986

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

987

CFClCClF

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

¹A_G

C_2h

988

CFClCFCl

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

¹A₁

C_2v

989

C₂Br₄

tetrabromoethene

990

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

991

SiF₅^-

silicon pentafluoride anion

992

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

993

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

994

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

995

CHFClCHClF

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

¹A_G

C_i

996

CHFClCHFCl

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

¹A

C₂

997

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

998

CHCl₂CHCl₂

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

999

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1000

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1001

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1002

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1003

C₄H₈O₂

Butanoic acid

¹A

C₁

1004

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1005

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1006

CH(CN)₃

tricyanomethane

1007

HN=C=C(CN)₂

Dicyanoketenimine

1008

C₅H₄O₂

furfural

¹A^'

OCCO cis

1009

C₅H₄O₂

furfural

¹A^'

OCCO trans

1010

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1011

C₅H₈O₂

Acetylacetone

¹A

C₂

1012

C₇H₁₀

Norbornene

1013

C₆H₁₂O

Oxepane

1014

F₂CCCF₂

tetrafluoroallene

1015

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1016

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1017

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1018

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1019

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1020

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1021

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1022

C₈H₈

cubane

¹A_1G

O_h

1023

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1024

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1025

S₄N₄

Tetrasulfur tetranitride

1026

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1027

C₅H₉NO₂

Proline

¹A

C₁

1028

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1029

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1030

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1031

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1032

C₆H₄Cl₂

1,4-dichlorobenzene

1033

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1034

C₉H₂₀

Nonane

¹A₁

C_2v

1035

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1036

C₃F₆

hexafluoropropene

1037

C₈H₁₈O

1-Octanol

1038

C₁₀H₈

Azulene

¹A₁

C_2v

1039

C₁₀H₈

naphthalene

¹A_g

D_2h

1040

C₁₀H₁₀

bullvalene

1041

C₁₀H₂₂

Decane

¹A_G

C_2h

1042

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1043

C₁₂H₈

biphenylene

¹A_g

D_2h

1044

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1045

S₂F₁₀

disulphur decafluoride

1046

C₁₃H₁₀

Fluorene

1047

C₁₄H₁₄

Bibenzyl

¹A

C₂

1048

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1049

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1050

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	Na^-	Sodium atom anion	na-
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	LiH^-	lithium hydride anion	lih-
17	NaH	sodium hydride	nah
18	NaH^-	sodium hydride anion	nah-
19	NaH⁺	sodium hydride cation	nah+
20	KH⁺	Potassium hydrogen cation	kh+
21	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Mg^-	Magnesium atom anion	mg-
24	Ca	Calcium atom	ca
25	Ca^-	Calcium atom anion	ca-
26	Ca⁺	Calcium atom cation	ca+
27	Zn	Zinc atom	zn
28	Zn^-	Zinc atom anion	zn-
29	Zn⁺	Zinc atom cation	zn+
30	BeH^-	berylium monohydride anion	beh-
31	BeH⁺	beryllium monohydride cation	beh+
32	MgH^-	magnesium monohydride anion	mgh-
33	MgH⁺	magnesium monohydride cation	mgh+
34	CaH	Calcium monohydride	cah
35	CaH⁺	Calcium monohydride cation	cah+
36	ZnH	Zinc monohydride	znh
37	BeH₂	beryllium dihydride	beh2
38	CaH₂	Calcium Hydride	cah2
39	ZnH₂	Zinc hydride	znh2
40	B^-	Boron atom anion	b-
41	BH^-	boron monohydride anion	bh-
42	BH⁺	boron monohydride cation	bh+
43	AlH	aluminum monohydride	alh
44	AlH^-	aluminum monohydride anion	alh-
45	AlH⁺	aluminum monohydride cation	alh+
46	BH₂	boron dihydride	bh2
47	BH₂^-	boron dihydride anion	bh2-
48	BH₂⁺	Boron dihydride cation	bh2+
49	AlH₂	aluminum dihydride	alh2
50	AlH₂^-	aluminum dihydride anion	alh2-
51	AlH₂⁺	aluminum dihydride cation	alh2+
52	BH₃	boron trihydride	bh3
53	BH₃^-	boron trihydride anion	bh3-
54	AlH₃⁺	aluminum trihydride cation	alh3+
55	GaH₃	Gallium trihydride	gah3
56	AlH₄^-	Aluminum tetrahydride anion	alh4-
57	C^-	Carbon atom anion	c-
58	Ti	Titanium atom	ti
59	Ti^-	Titanium atom anion	ti-
60	Ti⁺	Titanium atom cation	ti+
61	Sn	Tin atom	sn
62	Sn⁺	Tin cation	sn+
63	CH^-	methylidyne anion	ch-
64	CH⁺	Methylidyne cation	ch+
65	SiH^-	silicon monohydride anion	sih-
66	SiH₂	silicon dihydride	sih2
67	SiH₂^-	silicon dihydride anion	sih2-
68	SiH₂⁺	silicon dihydride cation	sih2+
69	GeH₂^-	germylene anion	geh2-
70	SiH₃^-	Silyl anion	sih3-
71	CD₄	methane-d4	cd4
72	CH₂D₂	methane-d2	ch2d2
73	CH₃D	methane-d	ch3d
74	CH₄⁺	Methane cation	ch4+
75	CHD₃	methane-d3	chd3
76	SiH₄⁺	Silane cation	sih4+
77	SnH₄	Stannane	snh4
78	N^-	Nitrogen atom anion	n-
79	P^-	Phosphorus atom anion	p-
80	P⁺	Phosphorus atom cation	p+
81	Sb	Antimony atom	sb
82	NH	Imidogen	nh
83	NH^-	Imidogen anion	nh-
84	NH⁺	imidogen cation	nh+
85	PH^-	phosphorus monohydride anion	ph-
86	PH⁺	phosphorus monohydride cation	ph+
87	AsH⁺	Arsenic monohydride cation	ash+
88	SbH	Antimony monohydride	sbh
89	ND₂	Amidogen-d2	nd2
90	NH₂^-	amino anion	nh2-
91	PH₂	Phosphino radical	ph2
92	PH₂^-	Phosphino anion	ph2-
93	PH₂⁺	Phosphino cation	ph2+
94	AsH₂	Arsenic dihydride	ash2
95	AsH₂⁺	Arsenic dihydride cation	ash2+
96	ND₃	Ammonia-d3	nd3
97	SbH₃	Stibine	sbh3
98	O^-	Oxygen atom anion	o-
99	Cr	Chromium atom	cr
100	Te	Tellurium atom	te
101	Te⁺	Tellurium atom cation	te+
102	DO	Hydroxyl-d	od
103	DS	Mercapto-d	ds
104	TeH	Telluryl radical	teh
105	D₂O	Deuterium oxide	d2o
106	D₂S	Hydrogen sulfide-d2	d2s
107	H₂S^-	Hydrogen sulfide anion	h2s-
108	H₂Te	Hydrogen Telluride	h2te
109	Mn	Manganese atom	mn
110	I	Iodine atom	iodine
111	I^-	Iodine atom anion	iodine-
112	I⁺	Iodine atom cation	iodine+
113	DF	Hydrofluoric acid-d	df
114	DCl	Hydrochloric acid-d	dcl
115	HI	Hydrogen iodide	hi
116	HI⁺	Hydrogen iodide cation	hi+
117	H₂F⁺	dihydrogen fluoride cation	h2f+
118	H₂I⁺	Iodonium	h2i+
119	Ne^-	Neon atom anion	ne-
120	Ar^-	Argon atom anion	ar-
121	Ar⁺	Argon atom cation	ar+
122	Fe	Iron atom	fe
123	Xe	Xenon atom	xe
124	NeH⁺	neon hydrogen cation	neh+
125	XeH⁺	Xenon, protonated	xeh+
126	Co	Cobalt atom	cobalt
127	Ni	Nickel atom	ni
128	Li₂	Lithium diatomic	li2
129	Li₂^-	lithium diatomic anion	li2-
130	NaLi^-	lithium sodium anion	lina-
131	NaLi⁺	lithium sodium cation	lina+
132	LiK	Lithium Potassium	lik
133	NaK	Sodium Potassium	nak
134	K₂	Potassium diatomic	k2
135	Cu₂	Copper diatomic	cu2
136	LiBe	Lithium Beryllium	libe
137	LiMg	Lithium magnesium	limg
138	NaBe	Sodium Beryllium	nabe
139	NaMg	Sodium Magnesium	namg
140	Be₂	Beryllium diatomic	be2
141	Be₂^-	Beryllium diatomic anion	be2-
142	Be₂⁺	Beryllium diatomic cation	be2+
143	Mg₂	Magnesium diatomic	mg2
144	Mg₂^-	magnesium diatomic anion	mg2-
145	Mg₂⁺	magnesium diatomic cation	mg2+
146	Ca₂	Calcium diatomic	ca2
147	B₂^-	Boron diatomic anion	b2-
148	Al₂	Aluminum diatomic	al2
149	Al₂^-	aluminum diatomic anion	al2-
150	Al₂⁺	aluminum diatomic cation	al2+
151	LiBH₄	Lithium borohydride	libh4
152	Al₂H₆	dialane	al2h6
153	LiC	Lithium Carbide	lic
154	BC	boron monocarbide	bc
155	BC^-	boron monocarbide anion	bc-
156	BC⁺	boron monocarbide cation	bc+
157	C₂^-	carbon diatomic anion	c2-
158	SiC	silicon monocarbide	sic
159	SiC^-	silicon monocarbide anion	sic-
160	SiC⁺	silicon monocarbide cation	sic+
161	Si₂	Silicon diatomic	si2
162	Si₂^-	silcon diatomic anion	si2-
163	Si₂⁺	silcon diatomic cation	si2+
164	Ge₂	Germanium diatomic	ge2
165	C₂H⁺	Ethynyl cation	c2h+
166	ZnCH₂	Zinc methylene	znch2
167	CCH₂	vinylidene	vinylidene
168	CuCH₃	monomethyl copper	cuch3
169	ZnCH₃	Zinc monomethyl	znch3
170	CH₃CH	methylmethylene	ch3ch
171	CH₂SiH₂	silaethylene	ch2sih2
172	C₂H₅^-	Ethyl anion	c2h5-
173	C₂H₅⁺	Ethyl cation	c2h5+
174	C₂H₆⁺	ethane cation	c2h6+
175	CH₃SiH₃	methyl silane	ch3sih3
176	GeH₃CH₃	methyl germane	geh3ch3
177	C₂H₇⁺	Ethane, protonated	c2h7+
178	LiN⁺	Lithium Nitride cation	lin+
179	BeN	Beryllium mononitride	ben
180	BeN^-	Beryllium mononitride anion	ben-
181	BN^-	boron nitride anion	bn-
182	AlN^-	aluminum mononitride anion	aln-
183	AlN⁺	aluminum mononitride cation	aln+
184	GaN	Gallium mononitride	gan
185	BN⁺	boron nitride cation	bn+
186	AlN	Aluminum nitride	aln
187	CN⁺	Cyano cation	cn+
188	CP	Carbon monophosphide	cp
189	CP^-	carbon monophosphide anion	cp-
190	CP⁺	carbon monophosphide cation	cp+
191	SiN	Silicon nitride	sin
192	SiN^-	silicon mononitride anion	sin-
193	SiN⁺	silicon mononitride cation	sin+
194	SiP^-	Silicon monophosphide anion	sip-
195	SiP⁺	Silicon monophosphide cation	sip+
196	TiN	Titanium mononitride	tin
197	N₂⁺	diatomic nitrogen cation	n2+
198	PN^-	phosphorus nitride anion	pn-
199	PN⁺	phosphorus nitride cation	pn+
200	P₂	Phosphorus diatomic	p2
201	P₂^-	phosphorus diatomic anion	p2-
202	P₂⁺	phosphorus diatomic cation	p2+
203	AsN	Arsenic mononitride	asn
204	AsP	Arsenic monophosphide	asp
205	SbN	Antimony nitride	sbn
206	As₂	Arsenic diatomic	as2
207	HNB	hydrogen nitrogen boron	hnb
208	HNC	hydrogen isocyanide	hnc
209	HCN^-	Hydrogen cyanide anion	hcn-
210	HCP	Phosphaethyne	hcp
211	NNH	Dinitrogen monohydride	nnh
212	HPO	Hydrogen phosphorus oxide	hpo
213	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
214	CNH₂	Aminomethylidyne radical	cnh2
215	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
216	H₂CN	Dihydrogen cyanide radical	h2cn
217	H₂CN⁺	hydrocyanonium cation	h2cn+
218	HCNH	methyleneazane	hcnh
219	HCNH⁺	N-protonated HCN	hcnh+
220	CH₂PH	Phosphaethene	ch3p
221	P₂H₄	Diphosphine	p2h4
222	CH₃PH₂	Methyl phosphine	ch3ph2
223	CH₃NH₃⁺	protonated methylamine	ch3nh3+
224	NH₃NH₃	Ammonia Dimer	nh3nh3
225	LiO^-	lithium oxide anion	lio-
226	LiO⁺	lithium oxide cation	lio+
227	NaO^-	sodium oxide anion	nao-
228	NaO⁺	sodium oxide cation	nao+
229	CuO	Copper Monoxide	cuo
230	BeO	beryllium oxide	beo
231	BeO^-	Beryllium monoxide anion	beo-
232	BeO⁺	Beryllium monoxide cation	beo+
233	BeS	beryllium sulfide	bes
234	MgO	magnesium oxide	mgo
235	MgO^-	magnesium oxide anion	mgo-
236	MgO⁺	magnesium oxide cation	mgo+
237	MgS	magnesium sulfide	mgs
238	MgS^-	magnesium sulfide anion	mgs-
239	MgS⁺	magnesium sulfide cation	mgs+
240	ZnO	zinc monoxide	zno
241	ZnS	Zinc sulfide	zns
242	BeS^-	Beryllium monosulfide anion	bes-
243	BeS⁺	Beryllium monosulfide cation	bes+
244	BO^-	boron monoxide anion	bo-
245	AlO	Aluminum monoxide	alo
246	AlO^-	Aluminum monoxide anion	alo-
247	AlO⁺	aluminum monoxide cation	alo+
248	BS	boron sulfide	bs
249	BS^-	boron monosulfide anion	bs-
250	BS⁺	boron monosulfide cation	bs+
251	AlS	Aluminum sulfide	als
252	AlS^-	aluminum monosulfide anion	als-
253	AlS⁺	aluminum monosulfide cation	als+
254	BO⁺	boron monoxide cation	bo+
255	CS	carbon monosulfide	cs
256	CS^-	carbon monosulfide anion	cs-
257	CS⁺	carbon monosulfide cation	cs+
258	SiO^-	silicon monoxide anion	sio-
259	SiO⁺	silicon monoxide cation	sio+
260	SiS^-	silicon monosulfide anion	sis-
261	SiS⁺	silicon monosulfide cation	sis+
262	CSe^-	Carbon monoselenide anion	cse-
263	CSe⁺	Carbon monoselenide cation	cse+
264	NS^-	nitrogen sulfide anion	ns-
265	NS⁺	nitrogen sulfide cation	ns+
266	PO^-	phosphorus monoxide anion	po-
267	PO⁺	phosphorus monoxide cation	po+
268	PS^-	phosphorus monosulfide anion	ps-
269	PS⁺	phosphorus monosulfide cation	ps+
270	AsO	Arsenic monoxide	aso
271	O₂⁺	diatomic oxygen cation	o2+
272	SO^-	sulfur monoxide anion	so-
273	S₂^-	sulfur diatomic anion	s2-
274	S₂⁺	sulfur diatomic cation	s2+
275	SeO^-	selenium monoxide anion	seo-
276	SeO⁺	selenium monoxide cation	seo+
277	SeS	Selenium monosulfide	ses
278	SeS^-	selenium monosulfide anion	ses-
279	SeS⁺	selenium monosulfide cation	ses+
280	TeO	Tellurium monoxide	teo
281	Se₂^-	selenium diatomic anion	se2-
282	Se₂⁺	selenium diatomic cation	se2+
283	Te₂	Tellurium diatomic	te2
284	NaOH	sodium hydroxide	naoh
285	MgOH	magnesium hydroxide	mgoh
286	CaOH	Calcium monohydroxide	caoh
287	HCS	Thioformyl radical	hcs
288	HCS^-	Thioformyl anion	hcs-
289	HCS⁺	Thioformyl cation	hcs+
290	HNO^-	Nitrosyl hydride anion	hno-
291	HNS	Sulfur imide	hns
292	HNS^-	Sulfur imide anion	hns-
293	HO₂^-	Hydroperoxy anion	ho2-
294	HS₂	Thiosulfeno radical	hs2
295	HOCH	hydroxycarbene	hoch
296	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
297	CH₃O	Methoxy radical	ch3o
298	CH₃S	thiomethoxy	ch3s
299	NH₃O	Ammonia Oxide	nh3o
300	H₂POH	Phosphinous acid	h2poh
301	H₃PO	Phosphine oxide	h3po
302	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
303	CH₃SeH	Methane selenol	ch3seh
304	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
305	H₂ONH₃	Water Ammonia Dimer	h2onh3
306	LiCl^-	lithium chloride anion	licl-
307	LiCl⁺	lithium chloride cation	licl+
308	NaF^-	sodium fluoride anion	naf-
309	KF	Potassium Fluoride	kf
310	NaCl^-	sodium chloride anion	nacl-
311	NaCl⁺	sodium chloride cation	nacl+
312	KCl	Potassium Chloride	kcl
313	CuF	Copper monofluoride	cuf
314	LiBr^-	lithium bromide anion	libr-
315	LiBr⁺	lithium bromide cation	libr+
316	CuCl	Copper monochloride	cucl
317	NaBr	Sodium Bromide	nabr
318	NaBr^-	sodium bromide anion	nabr-
319	NaBr⁺	sodium bromide cation	nabr+
320	KBr	Potassium Bromide	kbr
321	LiI	Lithium Iodide	lii
322	NaI	Sodium Iodide	nai
323	KI	Potassium Iodide	ki
324	LiF^-	lithium fluoride anion	lif-
325	BeF	Beryllium monofluoride	bef
326	BeF^-	Beryllium monofluoride anion	bef-
327	BeF⁺	Beryllium monofluoride cation	bef+
328	BeCl	beryllium monochloride	becl
329	MgF	Magnesium monofluoride	mgf
330	MgF^-	magnesium fluoride anion	mgf-
331	CaF	Calcium monofluoride	caf
332	MgCl	magnesium monochloride	mgcl
333	MgCl^-	magnesium monochloride anion	mgcl-
334	MgCl⁺	magnesium monochloride cation	mgcl+
335	CaCl	calcium monochloride	cacl
336	ZnF^-	Zinc monofluoride anion	znf-
337	ZnF⁺	Zinc monofluoride cation	znf+
338	ZnCl	Zinc monochloride	zncl
339	BeCl^-	beryllium monochloride anion	becl-
340	BeCl⁺	beryllium monochloride cation	becl+
341	BF^-	Boron monofluoride anion	bf-
342	BF⁺	Boron monofluoride cation	bf+
343	AlF^-	Aluminum monofluoride anion	alf-
344	AlF⁺	Aluminum monofluoride cation	alf+
345	BCl	boron monochloride	bcl
346	BCl^-	boron monochloride anion	bcl-
347	BCl⁺	boron monochloride cation	bcl+
348	AlCl	Aluminum monochloride	alcl
349	AlCl^-	aluminum monochloride anion	alcl-
350	AlCl⁺	aluminum monochloride cation	alcl+
351	BBr	Boron monobromide	bbr
352	AlI	Aluminum monoiodide	ali
353	CF^-	carbon monofluoride anion	cf-
354	CF⁺	carbon monofluoride cation	cf+
355	CCl	carbon monochloride	ccl
356	CCl^-	carbon monochloride anion	ccl-
357	CCl⁺	carbon monochloride cation	ccl+
358	SiF^-	silicon monofluoride anion	sif-
359	SiCl^-	silicon monochloride anion	sicl-
360	SiCl⁺	silicon monochloride cation	sicl+
361	NF	nitrogen fluoride	nf
362	NF^-	nitrogen monofluorine anion	nf-
363	NF⁺	nitrogen monofluoirde cation	nf+
364	NCl^-	nitrogen monochloride anion	ncl-
365	NCl⁺	nitrogen monochloride cation	ncl+
366	PF	phosphorus monofluoride	pf
367	PF^-	phosphorus monofluoride anion	pf-
368	PF⁺	phosphorus monofluoride cation	pf+
369	PCl	phosphorus chloride	pcl
370	PCl^-	phosphorus monochloride anion	pcl-
371	PCl⁺	phosphorus monochloride cation	pcl+
372	NBr	nitrogen monobromide	nbr
373	SbF	Antimony monofluoride	sbf
374	SbCl	Antimony monochloride	sbcl
375	FO^-	flourine oxide anion	fo-
376	FO⁺	fluorine monoxide cation	fo+
377	ClO^-	chlorine monoxide anion	clo-
378	SF^-	sulfur monofluoride anion	sf-
379	SCl^-	sulfur monochloride anion	scl-
380	BrO^-	Bromine monoxide anion	bro-
381	IO	Iodine monoxide	io
382	ClF^-	clorine monofluoride anion	clf-
383	Cl₂^-	chlorine diatomic anion	cl2-
384	BrF^-	bromine fluoride anion	brf-
385	BrF⁺	bromine fluoride cation	brf+
386	BrCl^-	bromine chloride anion	brcl-
387	BrCl⁺	bromine chloride cation	brcl+
388	IF	Iodine monofluoride	if
389	ICl	Iodine monochloride	icl
390	IBr	Iodine monobromide	ibr
391	I₂	Iodine diatomic	i2
392	I₂⁺	Iodine diatomic cation	i2+
393	HCCl	Chloromethylene	hccl
394	CHBr	bromomethylene	chbr
395	DOCl	Hypochlorous acid-d	docl
396	HOBr	Hypobromous acid	hobr
397	HOBr⁺	Hypobromous acid cation	hobr+
398	HOI	Hypoiodous acid	hoi
399	FHF	Hydrogen difluoride	fhf
400	FHF^-	Hydrogen difluoride anion	fhf-
401	NH₂F	monofluoroamine	nh2f
402	H₂F₂	Hydrogen fluoride dimer	h2f2
403	CD₃F	methylfluoride-d3	cd3f
404	CD₃Cl	methyl chloride d3	cd3cl
405	CH₃I	methyl iodide	ch3i
406	SiH₃I	Silyl Iodide	sih3i
407	Ne₂	Neon diatomic	ne2
408	C₃⁺	carbon trimer cation	c3+
409	C₃H₃	Propargyl radical	propargyl
410	C₃H₃^-	Propargyl anion	c3h3-
411	C₃H₃⁺	cyclopropenyl cation	cpr+
412	C₃H₃⁺	Propargyl cation	c3h3+
413	C₃H₅⁺	Allyl cation	allyl+
414	CH₃CHCH	1-propenyl radical	ch3chch
415	Zn(CH₃)₂	dimethyl zinc	dmz
416	SiH₂(CH₃)₂	dimethylsilane	dms
417	CuCN	Copper cyanide	cucn
418	CN₂	3H-Diazirin-3-ylidene	cn2
419	NCN	Cyanoimidogen	ncn
420	N₃^-	azide anion	n3-
421	HCNN	diazomethyl radical	hcnn
422	CH₂N₂	diazirine	ch2n2
423	CH₂NN	diazomethane	ch2nn
424	CH₃CN⁺	Acetonitrile cation	ch3cn+
425	CH₃NC	methyl isocyanide	ch3nc
426	CH₃CHN	methylmethaniminyl radical	ch3chn
427	NHCHNH₂	aminomethanimine	cn2h4
428	C₂H₅N	Aziridine	c2h5n
429	CH₂CHNH₂	aminoethene	aminoethene
430	CH₂NCH₃	N-methylmethanimine	nmm
431	CH₃CHNH	ethanimine	ethanimine
432	NH₂BHNH₂	diaminoborane	nh2bhnh2
433	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
434	CH₃NHCH₃	Dimethylamine	ch3nhch3
435	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
436	Li₂O⁺	dilithium oxide cation	li2o+
437	CNO^-	fulminate	cno-
438	NCO^-	cyanate	nco-
439	SCN	thiocyanato radical	scn
440	SCN^-	thiocyanide anion	scn-
441	BO₂	Boron dioxide	bo2
442	BO₂^-	Boron dioxide anion	bo2-
443	BO₂⁺	Boron dioxide cation	bo2+
444	N₂O⁺	Nitrous oxide cation	n2o+
445	NNS	Nitrogen sulfide	nns
446	PPO	Phosphorus oxide phosphide	ppo
447	CO₂^-	Carbon dioxide anion	co2-
448	CO₂⁺	Carbon dioxide cation	co2+
449	OCS⁺	Carbonyl sulfide cation	cos+
450	SiO₂	silicon dioxide	sio2
451	CS₂^-	Carbon disulfide anion	cs2-
452	CS₂⁺	Carbon disulfide cation	cs2+
453	GeS₂	Germanium disulfide	ges2
454	SCTe	Carbon sulfide Telluride	scte
455	NO₂^-	Nitrogen dioxide anion	no2-
456	PO₂	Phosphorus dioxide	po2
457	PO₂^-	Phosphorus dioxide anion	po2-
458	PO₂⁺	Phosphorus dioxide cation	po2+
459	AsO₂	Aresenic dioxide	aso2
460	O₃^-	Ozone anion	o3-
461	O₃⁺	Ozone cation	o3+
462	SO₂^-	Sulfur dioxide anion	so2-
463	SO₂⁺	Sulfur dioxide cation	so2+
464	S₃^-	Sulfur trimer anion	s3-
465	TeO₂	Tellurium Dioxide	teo2
466	CS₂H⁺	Carbon disulfide, protonated	cs2h+
467	HNCO	Isocyanic acid	hnco
468	HOCN	cyanic acid	hocn
469	HCO₂^-	formate anion	hco2-
470	HNNO	nitrosoazane	hnno
471	HCOO	formate neutral radical	hcoo
472	HOCO⁺	Hydrocarboxyl cation	hoco+
473	HNO₂	Nitrous acid	hno2
474	HNO₂⁺	nitrous acid cation	hno2+
475	CH₂CO⁺	Ketene cation	ch2co+
476	HCCOH	ethynol	hccoh
477	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
478	CH₂O₂	Dioxirane	diox
479	H₂O₃	Hydrogen trioxide	h2o3
480	NaOCH₃	Sodium methoxide	naoch3
481	CH₂CHO	Vinyloxy radical	ch2cho
482	CH₃CO	Acetyl radical	ch3co
483	CH₃CO^-	Acetyl anion	ch3co-
484	CH₃CO⁺	acetyl cation	ch3co+
485	CHONH₂	formamide	formamide
486	CH₂OOH	CH2OOH radical	ch2ooh
487	CH₃OO	methylperoxy radical	ch3oo
488	CH₃OO^-	methylperoxy anion	ch3oo-
489	CH₃OO⁺	methylperoxy cation	ch3oo+
490	CH₂CHOH	ethenol	ch2choh
491	H₂CONH₂⁺	protonated formamide	h2conh2+
492	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
493	CH₂(OH)₂	methanediol	ch2o2h2
494	CH₃OOH	Methyl peroxide	ch3ooh
495	H₂OH₂CO	water formaldehyde dimer	h2oh2co
496	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
497	CH₃CH₂O	Ethoxy radical	ethoxy
498	CH₃OCH₂	methoxymethyl radical	ch3och2
499	CH₃OHH₂O	methanol water dimer	ch3ohh2o
500	H₂OCH₃OH	water methanol dimer	h2och3oh

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

Na^-

Sodium atom anion

na-

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

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

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

sih2

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

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

AsH⁺

Arsenic monohydride cation

ash+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

AsH₂⁺

Arsenic dihydride cation

ash2+

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

100

Tellurium atom

101

Te⁺

Tellurium atom cation

te+

102

Hydroxyl-d

103

Mercapto-d

104

TeH

Telluryl radical

teh

105

D₂O

Deuterium oxide

d2o

106

D₂S

Hydrogen sulfide-d2

d2s

107

H₂S^-

Hydrogen sulfide anion

h2s-

108

H₂Te

Hydrogen Telluride

h2te

109

Manganese atom

110

Iodine atom

iodine

111

I^-

Iodine atom anion

iodine-

112

I⁺

Iodine atom cation

iodine+

113

Hydrofluoric acid-d

114

DCl

Hydrochloric acid-d

dcl

115

Hydrogen iodide

116

HI⁺

Hydrogen iodide cation

hi+

117

H₂F⁺

dihydrogen fluoride cation

h2f+

118

H₂I⁺

Iodonium

h2i+

119

Ne^-

Neon atom anion

ne-

120

Ar^-

Argon atom anion

ar-

121

Ar⁺

Argon atom cation

ar+

122

Iron atom

123

Xenon atom

124

NeH⁺

neon hydrogen cation

neh+

125

XeH⁺

Xenon, protonated

xeh+

126

Cobalt atom

cobalt

127

Nickel atom

128

Li₂

Lithium diatomic

li2

129

Li₂^-

lithium diatomic anion

li2-

130

NaLi^-

lithium sodium anion

lina-

131

NaLi⁺

lithium sodium cation

lina+

132

LiK

Lithium Potassium

lik

133

NaK

Sodium Potassium

nak

134

K₂

Potassium diatomic

135

Cu₂

Copper diatomic

cu2

136

LiBe

Lithium Beryllium

libe

137

LiMg

Lithium magnesium

limg

138

NaBe

Sodium Beryllium

nabe

139

NaMg

Sodium Magnesium

namg

140

Be₂

Beryllium diatomic

be2

141

Be₂^-

Beryllium diatomic anion

be2-

142

Be₂⁺

Beryllium diatomic cation

be2+

143

Mg₂

Magnesium diatomic

mg2

144

Mg₂^-

magnesium diatomic anion

mg2-

145

Mg₂⁺

magnesium diatomic cation

mg2+

146

Ca₂

Calcium diatomic

ca2

147

B₂^-

Boron diatomic anion

b2-

148

Al₂

Aluminum diatomic

al2

149

Al₂^-

aluminum diatomic anion

al2-

150

Al₂⁺

aluminum diatomic cation

al2+

151

LiBH₄

Lithium borohydride

libh4

152

Al₂H₆

dialane

al2h6

153

LiC

Lithium Carbide

lic

154

boron monocarbide

155

BC^-

boron monocarbide anion

bc-

156

BC⁺

boron monocarbide cation

bc+

157

C₂^-

carbon diatomic anion

c2-

158

SiC

silicon monocarbide

sic

159

SiC^-

silicon monocarbide anion

sic-

160

SiC⁺

silicon monocarbide cation

sic+

161

Si₂

Silicon diatomic

si2

162

Si₂^-

silcon diatomic anion

si2-

163

Si₂⁺

silcon diatomic cation

si2+

164

Ge₂

Germanium diatomic

ge2

165

C₂H⁺

Ethynyl cation

c2h+

166

ZnCH₂

Zinc methylene

znch2

167

CCH₂

vinylidene

168

CuCH₃

monomethyl copper

cuch3

169

ZnCH₃

Zinc monomethyl

znch3

170

CH₃CH

methylmethylene

ch3ch

171

CH₂SiH₂

silaethylene

ch2sih2

172

C₂H₅^-

Ethyl anion

c2h5-

173

C₂H₅⁺

Ethyl cation

c2h5+

174

C₂H₆⁺

ethane cation

c2h6+

175

CH₃SiH₃

methyl silane

ch3sih3

176

GeH₃CH₃

methyl germane

geh3ch3

177

C₂H₇⁺

Ethane, protonated

c2h7+

178

LiN⁺

Lithium Nitride cation

lin+

179

BeN

Beryllium mononitride

ben

180

BeN^-

Beryllium mononitride anion

ben-

181

BN^-

boron nitride anion

bn-

182

AlN^-

aluminum mononitride anion

aln-

183

AlN⁺

aluminum mononitride cation

aln+

184

GaN

Gallium mononitride

gan

185

BN⁺

boron nitride cation

bn+

186

AlN

Aluminum nitride

aln

187

CN⁺

Cyano cation

cn+

188

Carbon monophosphide

189

CP^-

carbon monophosphide anion

cp-

190

CP⁺

carbon monophosphide cation

cp+

191

SiN

Silicon nitride

sin

192

SiN^-

silicon mononitride anion

sin-

193

SiN⁺

silicon mononitride cation

sin+

194

SiP^-

Silicon monophosphide anion

sip-

195

SiP⁺

Silicon monophosphide cation

sip+

196

TiN

Titanium mononitride

tin

197

N₂⁺

diatomic nitrogen cation

n2+

198

PN^-

phosphorus nitride anion

pn-

199

PN⁺

phosphorus nitride cation

pn+

200

P₂

Phosphorus diatomic

201

P₂^-

phosphorus diatomic anion

p2-

202

P₂⁺

phosphorus diatomic cation

p2+

203

AsN

Arsenic mononitride

asn

204

AsP

Arsenic monophosphide

asp

205

SbN

Antimony nitride

sbn

206

As₂

Arsenic diatomic

as2

207

HNB

hydrogen nitrogen boron

hnb

208

HNC

hydrogen isocyanide

hnc

209

HCN^-

Hydrogen cyanide anion

hcn-

210

HCP

Phosphaethyne

hcp

211

NNH

Dinitrogen monohydride

nnh

212

HPO

Hydrogen phosphorus oxide

hpo

213

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

214

CNH₂

Aminomethylidyne radical

cnh2

215

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

216

H₂CN

Dihydrogen cyanide radical

h2cn

217

H₂CN⁺

hydrocyanonium cation

h2cn+

218

HCNH

methyleneazane

hcnh

219

HCNH⁺

N-protonated HCN

hcnh+

220

CH₂PH

Phosphaethene

ch3p

221

P₂H₄

Diphosphine

p2h4

222

CH₃PH₂

Methyl phosphine

ch3ph2

223

CH₃NH₃⁺

protonated methylamine

ch3nh3+

224

NH₃NH₃

Ammonia Dimer

nh3nh3

225

LiO^-

lithium oxide anion

lio-

226

LiO⁺

lithium oxide cation

lio+

227

NaO^-

sodium oxide anion

nao-

228

NaO⁺

sodium oxide cation

nao+

229

CuO

Copper Monoxide

cuo

230

BeO

beryllium oxide

beo

231

BeO^-

Beryllium monoxide anion

beo-

232

BeO⁺

Beryllium monoxide cation

beo+

233

BeS

beryllium sulfide

bes

234

MgO

magnesium oxide

mgo

235

MgO^-

magnesium oxide anion

mgo-

236

MgO⁺

magnesium oxide cation

mgo+

237

MgS

magnesium sulfide

mgs

238

MgS^-

magnesium sulfide anion

mgs-

239

MgS⁺

magnesium sulfide cation

mgs+

240

ZnO

zinc monoxide

zno

241

ZnS

Zinc sulfide

zns

242

BeS^-

Beryllium monosulfide anion

bes-

243

BeS⁺

Beryllium monosulfide cation

bes+

244

BO^-

boron monoxide anion

bo-

245

AlO

Aluminum monoxide

alo

246

AlO^-

Aluminum monoxide anion

alo-

247

AlO⁺

aluminum monoxide cation

alo+

248

boron sulfide

249

BS^-

boron monosulfide anion

bs-

250

BS⁺

boron monosulfide cation

bs+

251

AlS

Aluminum sulfide

als

252

AlS^-

aluminum monosulfide anion

als-

253

AlS⁺

aluminum monosulfide cation

als+

254

BO⁺

boron monoxide cation

bo+

255

carbon monosulfide

256

CS^-

carbon monosulfide anion

cs-

257

CS⁺

carbon monosulfide cation

cs+

258

SiO^-

silicon monoxide anion

sio-

259

SiO⁺

silicon monoxide cation

sio+

260

SiS^-

silicon monosulfide anion

sis-

261

SiS⁺

silicon monosulfide cation

sis+

262

CSe^-

Carbon monoselenide anion

cse-

263

CSe⁺

Carbon monoselenide cation

cse+

264

NS^-

nitrogen sulfide anion

ns-

265

NS⁺

nitrogen sulfide cation

ns+

266

PO^-

phosphorus monoxide anion

po-

267

PO⁺

phosphorus monoxide cation

po+

268

PS^-

phosphorus monosulfide anion

ps-

269

PS⁺

phosphorus monosulfide cation

ps+

270

AsO

Arsenic monoxide

aso

271

O₂⁺

diatomic oxygen cation

o2+

272

SO^-

sulfur monoxide anion

so-

273

S₂^-

sulfur diatomic anion

s2-

274

S₂⁺

sulfur diatomic cation

s2+

275

SeO^-

selenium monoxide anion

seo-

276

SeO⁺

selenium monoxide cation

seo+

277

SeS

Selenium monosulfide

ses

278

SeS^-

selenium monosulfide anion

ses-

279

SeS⁺

selenium monosulfide cation

ses+

280

TeO

Tellurium monoxide

teo

281

Se₂^-

selenium diatomic anion

se2-

282

Se₂⁺

selenium diatomic cation

se2+

283

Te₂

Tellurium diatomic

te2

284

NaOH

sodium hydroxide

naoh

285

MgOH

magnesium hydroxide

mgoh

286

CaOH

Calcium monohydroxide

caoh

287

HCS

Thioformyl radical

hcs

288

HCS^-

Thioformyl anion

hcs-

289

HCS⁺

Thioformyl cation

hcs+

290

HNO^-

Nitrosyl hydride anion

hno-

291

HNS

Sulfur imide

hns

292

HNS^-

Sulfur imide anion

hns-

293

HO₂^-

Hydroperoxy anion

ho2-

294

HS₂

Thiosulfeno radical

hs2

295

HOCH

hydroxycarbene

hoch

296

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

297

CH₃O

Methoxy radical

ch3o

298

CH₃S

thiomethoxy

ch3s

299

NH₃O

Ammonia Oxide

nh3o

300

H₂POH

Phosphinous acid

h2poh

301

H₃PO

Phosphine oxide

h3po

302

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

303

CH₃SeH

Methane selenol

ch3seh

304

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

305

H₂ONH₃

Water Ammonia Dimer

h2onh3

306

LiCl^-

lithium chloride anion

licl-

307

LiCl⁺

lithium chloride cation

licl+

308

NaF^-

sodium fluoride anion

naf-

309

Potassium Fluoride

310

NaCl^-

sodium chloride anion

nacl-

311

NaCl⁺

sodium chloride cation

nacl+

312

KCl

Potassium Chloride

kcl

313

CuF

Copper monofluoride

cuf

314

LiBr^-

lithium bromide anion

libr-

315

LiBr⁺

lithium bromide cation

libr+

316

CuCl

Copper monochloride

cucl

317

NaBr

Sodium Bromide

nabr

318

NaBr^-

sodium bromide anion

nabr-

319

NaBr⁺

sodium bromide cation

nabr+

320

KBr

Potassium Bromide

kbr

321

LiI

Lithium Iodide

lii

322

NaI

Sodium Iodide

nai

323

Potassium Iodide

324

LiF^-

lithium fluoride anion

lif-

325

BeF

Beryllium monofluoride

bef

326

BeF^-

Beryllium monofluoride anion

bef-

327

BeF⁺

Beryllium monofluoride cation

bef+

328

BeCl

beryllium monochloride

becl

329

MgF

Magnesium monofluoride

mgf

330

MgF^-

magnesium fluoride anion

mgf-

331

CaF

Calcium monofluoride

caf

332

MgCl

magnesium monochloride

mgcl

333

MgCl^-

magnesium monochloride anion

mgcl-

334

MgCl⁺

magnesium monochloride cation

mgcl+

335

CaCl

calcium monochloride

cacl

336

ZnF^-

Zinc monofluoride anion

znf-

337

ZnF⁺

Zinc monofluoride cation

znf+

338

ZnCl

Zinc monochloride

zncl

339

BeCl^-

beryllium monochloride anion

becl-

340

BeCl⁺

beryllium monochloride cation

becl+

341

BF^-

Boron monofluoride anion

bf-

342

BF⁺

Boron monofluoride cation

bf+

343

AlF^-

Aluminum monofluoride anion

alf-

344

AlF⁺

Aluminum monofluoride cation

alf+

345

BCl

boron monochloride

bcl

346

BCl^-

boron monochloride anion

bcl-

347

BCl⁺

boron monochloride cation

bcl+

348

AlCl

Aluminum monochloride

alcl

349

AlCl^-

aluminum monochloride anion

alcl-

350

AlCl⁺

aluminum monochloride cation

alcl+

351

BBr

Boron monobromide

bbr

352

AlI

Aluminum monoiodide

ali

353

CF^-

carbon monofluoride anion

cf-

354

CF⁺

carbon monofluoride cation

cf+

355

CCl

carbon monochloride

ccl

356

CCl^-

carbon monochloride anion

ccl-

357

CCl⁺

carbon monochloride cation

ccl+

358

SiF^-

silicon monofluoride anion

sif-

359

SiCl^-

silicon monochloride anion

sicl-

360

SiCl⁺

silicon monochloride cation

sicl+

361

nitrogen fluoride

362

NF^-

nitrogen monofluorine anion

nf-

363

NF⁺

nitrogen monofluoirde cation

nf+

364

NCl^-

nitrogen monochloride anion

ncl-

365

NCl⁺

nitrogen monochloride cation

ncl+

366

phosphorus monofluoride

367

PF^-

phosphorus monofluoride anion

pf-

368

PF⁺

phosphorus monofluoride cation

pf+

369

PCl

phosphorus chloride

pcl

370

PCl^-

phosphorus monochloride anion

pcl-

371

PCl⁺

phosphorus monochloride cation

pcl+

372

NBr

nitrogen monobromide

nbr

373

SbF

Antimony monofluoride

sbf

374

SbCl

Antimony monochloride

sbcl

375

FO^-

flourine oxide anion

fo-

376

FO⁺

fluorine monoxide cation

fo+

377

ClO^-

chlorine monoxide anion

clo-

378

SF^-

sulfur monofluoride anion

sf-

379

SCl^-

sulfur monochloride anion

scl-

380

BrO^-

Bromine monoxide anion

bro-

381

Iodine monoxide

382

ClF^-

clorine monofluoride anion

clf-

383

Cl₂^-

chlorine diatomic anion

cl2-

384

BrF^-

bromine fluoride anion

brf-

385

BrF⁺

bromine fluoride cation

brf+

386

BrCl^-

bromine chloride anion

brcl-

387

BrCl⁺

bromine chloride cation

brcl+

388

Iodine monofluoride

389

ICl

Iodine monochloride

icl

390

IBr

Iodine monobromide

ibr

391

I₂

Iodine diatomic

392

I₂⁺

Iodine diatomic cation

i2+

393

HCCl

Chloromethylene

hccl

394

CHBr

bromomethylene

chbr

395

DOCl

Hypochlorous acid-d

docl

396

HOBr

Hypobromous acid

hobr

397

HOBr⁺

Hypobromous acid cation

hobr+

398

HOI

Hypoiodous acid

hoi

399

FHF

Hydrogen difluoride

fhf

400

FHF^-

Hydrogen difluoride anion

fhf-

401

NH₂F

monofluoroamine

nh2f

402

H₂F₂

Hydrogen fluoride dimer

h2f2

403

CD₃F

methylfluoride-d3

cd3f

404

CD₃Cl

methyl chloride d3

cd3cl

405

CH₃I

methyl iodide

ch3i

406

SiH₃I

Silyl Iodide

sih3i

407

Ne₂

Neon diatomic

ne2

408

C₃⁺

carbon trimer cation

c3+

409

C₃H₃

Propargyl radical

propargyl

410

C₃H₃^-

Propargyl anion

c3h3-

411

C₃H₃⁺

cyclopropenyl cation

cpr+

412

C₃H₃⁺

Propargyl cation

c3h3+

413

C₃H₅⁺

Allyl cation

allyl+

414

CH₃CHCH

1-propenyl radical

ch3chch

415

Zn(CH₃)₂

dimethyl zinc

dmz

416

SiH₂(CH₃)₂

dimethylsilane

dms

417

CuCN

Copper cyanide

cucn

418

CN₂

3H-Diazirin-3-ylidene

cn2

419

NCN

Cyanoimidogen

ncn

420

N₃^-

azide anion

n3-

421

HCNN

diazomethyl radical

hcnn

422

CH₂N₂

diazirine

ch2n2

423

CH₂NN

diazomethane

ch2nn

424

CH₃CN⁺

Acetonitrile cation

ch3cn+

425

CH₃NC

methyl isocyanide

ch3nc

426

CH₃CHN

methylmethaniminyl radical

ch3chn

427

NHCHNH₂

aminomethanimine

cn2h4

428

C₂H₅N

Aziridine

c2h5n

429

CH₂CHNH₂

aminoethene

430

CH₂NCH₃

N-methylmethanimine

nmm

431

CH₃CHNH

ethanimine

432

NH₂BHNH₂

diaminoborane

nh2bhnh2

433

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

434

CH₃NHCH₃

Dimethylamine

ch3nhch3

435

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

436

Li₂O⁺

dilithium oxide cation

li2o+

437

CNO^-

fulminate

cno-

438

NCO^-

cyanate

nco-

439

SCN

thiocyanato radical

scn

440

SCN^-

thiocyanide anion

scn-

441

BO₂

Boron dioxide

bo2

442

BO₂^-

Boron dioxide anion

bo2-

443

BO₂⁺

Boron dioxide cation

bo2+

444

N₂O⁺

Nitrous oxide cation

n2o+

445

NNS

Nitrogen sulfide

nns

446

PPO

Phosphorus oxide phosphide

ppo

447

CO₂^-

Carbon dioxide anion

co2-

448

CO₂⁺

Carbon dioxide cation

co2+

449

OCS⁺

Carbonyl sulfide cation

cos+

450

SiO₂

silicon dioxide

sio2

451

CS₂^-

Carbon disulfide anion

cs2-

452

CS₂⁺

Carbon disulfide cation

cs2+

453

GeS₂

Germanium disulfide

ges2

454

SCTe

Carbon sulfide Telluride

scte

455

NO₂^-

Nitrogen dioxide anion

no2-

456

PO₂

Phosphorus dioxide

po2

457

PO₂^-

Phosphorus dioxide anion

po2-

458

PO₂⁺

Phosphorus dioxide cation

po2+

459

AsO₂

Aresenic dioxide

aso2

460

O₃^-

Ozone anion

o3-

461

O₃⁺

Ozone cation

o3+

462

SO₂^-

Sulfur dioxide anion

so2-

463

SO₂⁺

Sulfur dioxide cation

so2+

464

S₃^-

Sulfur trimer anion

s3-

465

TeO₂

Tellurium Dioxide

teo2

466

CS₂H⁺

Carbon disulfide, protonated

cs2h+

467

HNCO

Isocyanic acid

hnco

468

HOCN

cyanic acid

hocn

469

HCO₂^-

formate anion

hco2-

470

HNNO

nitrosoazane

hnno

471

HCOO

formate neutral radical

hcoo

472

HOCO⁺

Hydrocarboxyl cation

hoco+

473

HNO₂

Nitrous acid

hno2

474

HNO₂⁺

nitrous acid cation

hno2+

475

CH₂CO⁺

Ketene cation

ch2co+

476

HCCOH

ethynol

hccoh

477

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

478

CH₂O₂

Dioxirane

diox

479

H₂O₃

Hydrogen trioxide

h2o3

480

NaOCH₃

Sodium methoxide

naoch3

481

CH₂CHO

Vinyloxy radical

ch2cho

482

CH₃CO

Acetyl radical

ch3co

483

CH₃CO^-

Acetyl anion

ch3co-

484

CH₃CO⁺

acetyl cation

ch3co+

485

CHONH₂

formamide

486

CH₂OOH

CH2OOH radical

ch2ooh

487

CH₃OO

methylperoxy radical

ch3oo

488

CH₃OO^-

methylperoxy anion

ch3oo-

489

CH₃OO⁺

methylperoxy cation

ch3oo+

490

CH₂CHOH

ethenol

ch2choh

491

H₂CONH₂⁺

protonated formamide

h2conh2+

492

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

493

CH₂(OH)₂

methanediol

ch2o2h2

494

CH₃OOH

Methyl peroxide

ch3ooh

495

H₂OH₂CO

water formaldehyde dimer

h2oh2co

496

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

497

CH₃CH₂O

Ethoxy radical

ethoxy

498

CH₃OCH₂

methoxymethyl radical

ch3och2

499

CH₃OHH₂O

methanol water dimer

ch3ohh2o

500

H₂OCH₃OH

water methanol dimer

h2och3oh

501

ZnF₂

Zinc difluoride

znf2

502

FCN

Cyanogen fluoride

fcn

503

ClCN

chlorocyanogen

clcn

504

ICN

Cyanogen iodide

icn

505

BeF₂

Beryllium fluoride

bef2

506

MgF₂

Magnesium fluoride

mgf2

507

BeCl₂

Beryllium chloride

becl2

508

MgCl₂

Magnesium dichloride

mgcl2

509

CaCl₂

Calcium Chloride

cacl2

510

ZnCl₂

Zinc dichloride

zncl2

511

CaF₂

Calcium difluoride

caf2

512

BrNO

Nitrosyl bromide

brno

513

INO

Nitrosyl iodide

ino

514

CF₂^-

Difluoromethylene anion

cf2-

515

CF₂⁺

Difluoromethylene cation

cf2+

516

CCl₂

dichloromethylene

ccl2

517

CCl₂^-

dichloromethylene anion

ccl2-

518

CCl₂⁺

dichloromethylene cation

ccl2+

519

SiCl₂

Dichlorosilylene

sicl2

520

GeF₂

Germanium difluoride

gef2

521

FOO

Dioxygen monofluoride radical

foo

522

ClOO

chloroperoxy radical

cloo

523

ClOO⁺

chloroperoxy cation

cloo+

524

OClO⁺

Chlorine dioxide cation

oclo+

525

ClS₂

Sulfur chloride

cls2

526

NF₂

Difluoroamino radical

nf2

527

NF₂⁺

Difluoroamino cation

nf2+

528

F₂O

Difluorine monoxide

f2o

529

SF₂^-

sulfur difluoride anion

sf2-

530

SF₂⁺

sulfur difluoride cation

sf2+

531

Cl₂O

Dichlorine monoxide

cl2o

532

SCl₂

Sulfur dichloride

scl2

533

BrOCl

Bromine hypochlorite

brocl

534

BrOBr

Bromine oxide

brobr

535

F₃^-

trifluoride anion

f3-

536

Cl₃^-

trichloride anion

cl3-

537

I₃^-

triiodide

i3-

538

HCCF⁺

fluoroacetylene cation

hccf+

539

HFCO

formyl fluoride

hfco

540

COHCl

Formyl chloride

cohcl

541

COHBr

Formyl bromide

cohbr

542

BHF₂

Difluoroborane

bhf2

543

BHCl₂

Borane, dichloro-

bhcl2

544

HOClO

Chlorous acid

hoclo

545

CH₂FCl

fluorochloromethane

ch2fcl

546

CH₂FI

fluoroiodomethane

ch2fi

547

CH₂ClI

chloroiodomethane

ch2cli

548

CH₂BrI

bromoiodomethane

ch2bri

549

CH₂I₂

Diiodomethane

ch2i2

550

CH₂CHF⁺

fluoroethene cation

ch2chf+

551

C₂H₃Cl

Ethene, chloro-

ch2chcl

552

C₂H₃Br

vinyl bromide

c2h3br

553

C₂H₃I

Vinyl iodide

c2h3i

554

CH₃OCl

methyl hypochlorite

ch3ocl

555

C₂H₅F

fluoroethane

c2h5f

556

CH₃CH₂Cl

Ethyl chloride

c2h5cl

557

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

558

C₂H₅I

Ethyl iodide

c2h5i

559

KrF₂

Krypton difluoride

krf2

560

XeF₂

Xenon difluoride

xef2

561

C₄⁺

Carbon tetramer cation

c4+

562

C₂H₃CCH

1-Buten-3-yne

c2h3cch

563

C₄H₄

cyclobutadiene

cbd

564

H₂CCCCH₂

Butatriene

h2cccch2

565

C₄H₆

Cyclobutene

c822355

566

C₄H₆

Methylenecyclopropane

c6142730

567

CH₂CCHCH₃

1,2-Butadiene

butad12

568

CH₂CHCHCH₂

1,3-Butadiene

c106990

569

CH₃CCCH₃

2-Butyne

c503173

570

CH₃CHCHCH₂

methylallyl radical

c4h7

571

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

572

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

573

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

574

B(CH₃)₃

trimethylborane

bme3

575

Al(CH₃)₃

trimethyl aluminum

tma

576

C(CH₃)₃

Tert-butyl radical

tbutyl

577

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

578

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

579

CH₃CH(CH₃)CH₃

Isobutane

isobutane

580

SiH(CH₃)₃

trimethylsilane

trimsi

581

C₂N₂⁺

Cyanogen cation

c2n2+

582

P₄

Phosphorus tetramer

583

HCCCN

Cyanoacetylene

hcccn

584

C₃H₃N

acrylonitrile

ch2chcn

585

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

586

CH₅N₃

Guanidine

guanidine

587

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

588

CH₆N₃⁺

guanidinium

ch6n3+

589

C₃H₇N

Cyclopropylamine

cpram

590

C₃H₇N

Azetidine

azet

591

C₂H₈N₂

Ethylenediamine

ethdiam

592

CH₃NHNHCH₃

dimethyl hydrazine

dmh

593

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

594

N(CH₃)₃

Trimethylamine

trimeam

595

As(CH₃)₃

trimethyl arsine

tmas

596

Li₂O₂

dilithium dioxide

li2o2

597

B₂O₂

Diboron dioxide

b2o2

598

CO₃

Carbon trioxide

co3

599

CO₃^--

carbonate

co3--

600

NO₃

Nitrogen trioxide

no3

601

NO₃⁺

nitrogen trioxide cation

no3+

602

SO₃^-

Sulfur trioxide anion

so3-

603

SO₃⁺

Sulfur trioxide cation

so3+

604

SeO₃

selenium trioxide

seo3

605

TeO₃

Tellurium trioxide

teo3

606

HCO₃^-

bicarbonate anion

hco3-

607

HSO₃

Hydroxysulfonyl radical

hso3

608

C₂H₂CO

cyclopropenone

c2h2co

609

HCCCHO

2-propynal

hcccho

610

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

611

H₂CO₃

Carbonic acid

h2co3

612

H₂CS₃

thiocarbonic acid

h2cs3

613

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

614

CH₃COO^-

acetate anion

ch3coo-

615

CH₃ONO

Methyl nitrite

ch3ono

616

H₃BO₃

Boric acid

h3bo3

617

H₃CO₃⁺

carbonic acid, protonated

h3co3+

618

C₃H₄O

2-Propyn-1-ol

c107197

619

C₃H₄O

allenol

c9000071

620

C₃H₄O

Cyclopropanone

cpone

621

C₃H₄O

Methylketene

c6004440

622

NH₂CONH₂⁺

Urea cation

urea+

623

NH₂CSNH₂

Thiourea

thiourea

624

C₂H₄O₂

1,3-dioxetane

c2h4o2

625

CH₃COOH

Acetic acid

ch3cooh

626

CH₃OCHO

methyl formate

ch3ocho

627

CHOCH₂OH

hydroxy acetaldehyde

haa

628

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

629

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

630

HCOOHH₂O

Formic acid water dimer

hcoohh2o

631

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

632

CH₃CONH₂

Acetamide

acetamide

633

C₂H₅OO

ethylperoxy radical

c2h5oo

634

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

635

C₃H₆O

Propylene oxide

prox

636

CH₃COCH₃^-

acetone anion

ch3coch3-

637

C₃H₆S

Thietane

thietane

638

C₃H₆S

Thiirane, methyl-

methiirane

639

CH₃CSCH₃

Thioacetone

ch3csch3

640

C₂H₆O₂

1,2-Ethanediol

ethdiol

641

CH₃OOCH₃

dimethylperoxide

dmp

642

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

643

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

644

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

645

HOCH₂CH₂NH₂

monoethanolamine

mea

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- anion

bf3-

665

AlF₂Cl

Aluminum chloride difluoride

alclf2

666

AlFCl₂

Aluminum dichloride fluoride

alcl2f

667

AlCl₃

Aluminum trichloride

alcl3

668

BBr₃

Boron tribromide

bbr3

669

AlBr₃

Aluminum Bromide

albr3

670

ClO₃

Chlorine trioxide

clo3

671

ClO₃^-

chlorate anion

clo3-

672

BrO₃^-

Bromate anion

bro3-

673

CF₃

Trifluoromethyl radical

cf3

674

CCl₃

Trichloromethyl radical

ccl3

675

CCl₃^-

Trichloromethyl anion

ccl3-

676

CCl₃⁺

Trichloromethyl cation

ccl3+

677

SiCl₃

trichlorosilyl radical

sicl3

678

SiCl₃⁺

trichlorosilyl cation

sicl3+

679

FOOF

Perfluoroperoxide

foof

680

F₂SO

Thionyl Fluoride

f2so

681

FSSF

Difluorodisulfane

fssf

682

S₂F₂

Thio-thionyl fluoride

s2f2

683

SOCl₂

thionyl chloride

socl2

684

SeOCl₂

selenium oxychloride

seocl2

685

NF₃^-

Nitrogen trifluoride anion

nf3-

686

NF₃⁺

Nitrogen trifluoride cation

nf3+

687

PF₃

Phosphorus trifluoride

pf3

688

AsF₃

Arsenic trifluoride

asf3

689

PCl₃

Phosphorus trichloride

pcl3

690

SbF₃

Antimony Trifluoride

sbf3

691

SbCl₃

Antimony Trichloride

sbcl3

692

PBr₃

Phosphorus tribromide

pbr3

693

AsBr₃

Arsenic tribromide

asbr3

694

NI₃

Nitrogen triiodide

ni3

695

PI₃

Phosphorus triiodide

pi3

696

ClSSCl

Disulfur dichloride

s2cl2

697

SF₃

Sulfur trifluoride

sf3

698

BrF₃

Bromine trifluoride

brf3

699

IF₃

iodone trifluoride

if3

700

CHF₂Cl

difluorochloromethane

chf2cl

701

CHFCl₂

fluorodichloromethane

chfcl2

702

CDCl₃

trichloromethane-d

cdcl3

703

SiHCl₃

Trichlorosilane

sihcl3

704

CHF₂I

difluoroiodomethane

chf2i

705

CHFClI

fluorochloroiodomethane

chfcli

706

CHCl₂I

dichloroiodomethane

chcl2i

707

CHClBr₂

Methane, dibromochloro-

chclbr2

708

CHBr₃

bromoform

chbr3

709

CHI₃

Iodoform

chi3

710

C₂H₂F₂

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

c2h2f2e

711

C₂H₂F₂

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

c2h2f2z

712

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

713

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

714

CHClCHCl

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

chclchcle

715

CHClCHCl

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

chclchclz

716

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

717

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

718

CH₃COF

Acetyl fluoride

ch3cof

719

CH₂ClCHO

chloroacetaldehyde

ch2clcho

720

CH₃COCl

Acetyl Chloride

ch3cocl

721

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

722

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

723

CH₂CFCH₃

2-fluoropropene

2fpro

724

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

725

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

726

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

727

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

728

CH₃CH₂CH₂Br

n-propyl bromide

prbr

729

CH₃CHBrCH₃

i-propyl bromide

iprbr

730

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

731

C₅H₅

cyclopentadienyl radical

c5h5

732

C₅H₅^-

cylopentadienyl anion

c5h5-

733

C₅H₆

1,3-Cyclopentadiene

c542927

734

C₅H₆

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

c78808

735

C₅H₆

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

c2004695

736

C₅H₆

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

c1574409

737

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

738

C₅H₆

Cyclopropylacetylene

c6746947

739

C₅H₇

1,3-pentadienyl radical

pdyl

740

C₅H₇

cyclopentenyl radical

cpyl

741

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

742

C₅H₈

1,2-Pentadiene

c591957

743

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

744

C₅H₈

1,3-Pentadiene, (E)-

c2004708

745

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

746

C₅H₈

1,4-Pentadiene

c591935

747

C₅H₈

1-pentyne

a1pentyne

748

C₅H₈

2,3-Pentadiene

c591968

749

C₅H₈

Cyclobutane, methylene-

c1120565

750

C₅H₈

Cyclopentene

c142290

751

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

752

C₅H₁₀

1-Butene, 2-methyl-

c563462

753

C₅H₁₀

2-Butene, 2-methyl-

c513359

754

C₅H₁₀

2-Pentene, (E)-

c646048

755

C₅H₁₀

2-Pentene, (Z)-

c627203

756

C₅H₁₀

Cyclopentane

c287923

757

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

758

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

759

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

760

C₅H₁₂

Butane, 2-methyl-

buta2

761

C₅H₁₂

Pentane

pentane

762

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

763

Si(CH₃)₄

tetramethylsilane

tms

764

N₂O₃

Dinitrogen trioxide

n2o3

765

C₃H₂N₂

Malononitrile

c3h2n2

766

C₃H₃N₂

imidazolyl radical

767

C₃H₃N₂^-

imidizolyl anion

im-

768

C₂H₃N₃

1H-1,2,4-Triazole

c288880

769

C₄H₄N

pyrrolide radical

c4h4n

770

C₄H₄N^-

pyrrolide anion

c4h4n-

771

C₃H₄N₂

1H-Pyrazole

1hpyraz

772

C₄H₅N

(E)-2-Butenenitrile

c627269

773

C₄H₅N

(Z)-2-Butenenitrile

c1190767

774

C₄H₅N

2H-pyrrole

pyrrole2

775

C₄H₅N

3H-pyrrole

pyrrole3

776

C₄H₅N

Cyclopropanecarbonitrile

c5500210

777

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

778

C₃H₆N₂

3-Aminopropionitrile

c151188

779

C₅H₈

Bicyclo[2.1.0]pentane

c185944

780

C₅H₈

Spiropentane

c157404

781

C₄H₉N

Cyclobutylamine

cbam

782

C₄H₉N

Pyrrolidine

pyrrolidine

783

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

784

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

785

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

786

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

787

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

788

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

789

C₃O₂⁺

Carbon suboxide cation

c3o2+

790

CaCO₃

Calcium Carbonate

caco3

791

ONONO

Nitrosyl nitrite

onono

792

PO₄^---

phosphate

po4---

793

SO₄^--

sulfate

so4--

794

HOONO₂

peroxy nitric acid

hoono2

795

HSO₄^-

bisulfate anion

hso4-

796

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

797

C₃H₂O₂

Propiolic acid

c3h2o2

798

CHOCOOH

oxo acetic acid

oaa

799

H₂SO₄

Sulfuric acid

h2so4

800

H₂SeO₄

Selenic acid

h2seo4

801

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

802

CH₃NO₃

Methyl nitrate

ch3no3

803

H₃PO₄

Phosphoric Acid

h3po4

804

C₄H₄O⁺

Furan cation

furan+

805

C₄H₄S

Thiophene

furans

806

C₃H₄O₂

β–Propiolactone

beta

807

C₃H₄O₂

2-Propenoic acid

propenoic2

808

C₃H₄O₂

Methyl glyoxal

megly

809

C₃H₄O₂

propanedial

810

C₃H₄O₂

propenalol

811

HOCHCCHOH

allenediol

aldiol

812

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

813

C₂H₄O₃

trioxolane124

triox

814

HOCH₂COOH

Hydroxyacetic acid

hac

815

CH₂CHCONH₂

Acrylamide

c79061

816

CH₅N₃S

Hydrazinecarbothioamide

c79196

817

H₂NCH₂COOH

Glycine

glycine

818

C₄H₆O

cis-2-butenal

butenal2c

819

C₄H₆O

Cyclobutanone

cbutone

820

C₄H₆O

Furan, 2,3-dihydro-

furan23h

821

C₄H₆O

Furan, 2,5-dihydro-

furan25h

822

CH₂CHOCHCH₂

Vinyl ether

vinylether

823

CHOCHCHCH₃

2-Butenal

butenal2

824

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

825

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

826

C₂H₆N₂O

Urea, methyl-

c598505

827

C₃H₆O₂

1,3-Dioxolane

dioxolane

828

CH₃CH₂COOH

Propanoic Acid

propanoic

829

CH₃COOCH₃

methyl acetate

aame

830

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

831

C₃H₇NO

dimethylformamide

dmf

832

C₃H₇NO

Propanamide

propanam

833

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

834

C₄H₈O

Cyclobutanol

c2919235

835

C₄H₈O

Furan, tetrahydro-

thf

836

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

837

CH₃COCH₂CH₃

2-Butanone

buta2one

838

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

839

CHOCH₂CH₂CH₃

Butanal

butanal

840

C₃H₈O₂

1,3-Propanediol

c504632

841

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

842

C₃H₈O₂

Methane, dimethoxy-

c109875

843

C₃H₈O₂

Propylene glycol

c57556

844

C₃H₈S₂

1,3-Propanedithiol

c109808

845

C₄H₁₀O

1-Butanol

butanol1

846

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

847

C₄H₁₀O

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

butanol2

848

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

849

C₄H₁₀O

Propane, 2-methoxy-

c598538

850

C₄H₁₀O⁺

1-Butanol cation

butanol1+

851

C₂H₅SC₂H₅

Diethyl sulfide

etset

852

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

853

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

854

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

855

FNO₃

Fluorine nitrate

fno3

856

ClONO₂

Chlorine nitrate

clono2

857

TiCl₄

Titanium tetrachloride

ticl4

858

ClO₄^-

perchlorate anion

clo4-

859

BF₄^-

tetrafluoroboron anion

bf4-

860

ClFO₃

Perchloryl fluoride

clfo3

861

SO₂F₂

Sulfuryl fluoride

so2f2

862

SO₂Cl₂

Sulfuryl chloride

so2cl2

863

F₃NO

Nitrogen trifluoride oxide

f3no

864

F₃PO

Phosphoryl fluoride

pf3o

865

Cl₃PO

Phosphoryl chloride

pcl3o

866

CF₄

Carbon tetrafluoride

cf4

867

SiF₄

Silicon tetrafluoride

sif4

868

CFCl₃

Trichloromonofluoromethane

cfcl3

869

CCl₄⁺

Carbon tetrachloride cation

ccl4+

870

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

871

SiCl₄

Silane, tetrachloro-

sicl4

872

CF₃I

trifluoroiodomethane

cf3i

873

CBrCl₃

Methane, bromotrichloro-

cbrcl3

874

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

875

GeCl₄

Germanium Tetrachloride

gecl4

876

CCl₃I

trichloroiodomethane

ccl3i

877

CFClBrI

fluorochlorobromoiodomethane

cfclbri

878

CF₂I₂

difluorodiiodomethane

cf2i2

879

CCl₂I₂

dichlorodiiodomethane

ccl2i2

880

CBr₃I

tribromoiododmethane

cbr3i

881

CI₄

tetraiodomethane

ci4

882

SiI₄

silicon tetraiodide

sii4

883

C₂HF₃

Trifluoroethylene

c2hf3

884

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

885

CHClCCl₂

Trichloroethylene

chclccl2

886

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

887

HClO₄

perchloric acid

hclo4

888

HSO₃F

Fluorosulfonic acid

hso3f

889

CF₃OH

trifluoromethanol

cf3oh

890

CHClCCHCl

1,3-dichloroallene

chclcchcl

891

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

892

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

893

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

894

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

895

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

896

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

897

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

898

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

899

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

900

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

901

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

902

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

903

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

904

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

905

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

906

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

907

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

908

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

909

CH₃CClCHCH₃

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

bute2cl2e

910

CH₃CClCHCH₃

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

bute2cl2z

911

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

912

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

913

C₄H₉F

1-fluorobutane

butaf1

914

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

915

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

916

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

917

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

918

XeF₄

Xenon tetrafluoride

xef4

919

C₆H₄

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

c6h4e

920

C₆H₄

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

c6h4z

921

C₆H₄

Benzyne

benzyne

922

C₆H₅

phenyl

923

C₆H₅^-

phenyl anion

phenyl-

924

C₆H₆

2,4-Hexadiyne

hexadiyne

925

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

926

C₆H₆

Trimethylenecycopropane

tmcp

927

C₆H₆⁺

Benzene cation

c6h6+

928

C₆H₈

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

c821078

929

C₆H₈

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

hexatri135

930

C₆H₈

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

hetr234c

931

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

932

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

933

C₆H₈

3-Methylenecyclopentene

c930267

934

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

935

C₆H₈

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

c30830207

936

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

937

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

938

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

939

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

940

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

941

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

942

C₆H₁₀

1-Hexyne

hexyne1

943

C₆H₁₀

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

hexdi24ee

944

C₆H₁₀

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

hexdi24ez

945

C₆H₁₀

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

hexdi24zz

946

C₆H₁₀

2-Hexyne

c764352

947

C₆H₁₀

cyclohexene

948

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

949

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

950

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

951

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

952

C₆H₁₂

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

dmcb12t

953

C₆H₁₂

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

dmcb13t

954

C₆H₁₂

(E)-2-Hexene

e2hexene

955

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

956

C₆H₁₂

(E)-hex-3-ene

e3hexene

957

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

958

C₆H₁₂

(Z)-hex-2-ene

z2hexene

959

C₆H₁₂

(Z)-hex-3-ene

z3hexene

960

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

961

C₆H₁₂

3-methylenepentane

c760214

962

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

963

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

964

C₆H₁₂

Cyclohexane

cyclohexane

965

C₆H₁₂

Cyclopentane, methyl-

c96377

966

C₆H₁₂

Ethylcyclobutane

c4806615

967

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

968

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

969

C₆H₁₄

Hexane

hexane

970

C₆H₁₄

Pentane, 2-methyl-

penta2

971

C₆H₁₄

Pentane, 3-methyl-

penta3

972

C₄N₂

2-Butynedinitrile

c4n2

973

C₂H₂N₄

sym-tetrazine

ttz

974

C₃H₃N₃

1,3,5-Triazine

triazine135

975

CH₃N₅

5-Aminotetrazole

c4418615

976

C₄H₄N₂

1,3-Diazine

diazine13

977

C₄H₄N₂

Pyrazine

pyrazine

978

C₄H₄N₂

Pyridazine

pyridazine

979

C₄H₄N₂

Succinonitrile

c110612

980

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

981

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

982

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

983

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

984

C₅H₅N

E-2,4-pentadienenitrile

bdcn

985

C₅H₅N

Pyridine

pyridine

986

B₃N₃H₆

borazine

987

C₆H₆

Fulvene

fulvene

988

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

989

C₅H₇N

(E)-2-Pentenenitrile

c26294984

990

C₅H₇N

(E)-3-Pentenenitrile

c16529661

991

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

992

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

993

C₅H₇N

Cyclobutanecarbonitrile

c4426113

994

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

995

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

996

C₅H₉N

Pentanenitrile

c110598

997

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

998

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

999

C₅H₁₁N

Cyclopentanamine

cypentam

1000

C₅H₁₁N

Piperidine

piper

1001

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1002

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1003

Li₂CO₃

Lithium Carbonate

li2co3

1004

Na₂CO₃

Sodium Carbonate

na2co3

1005

C₂O₄^--

oxalate anion

c2o4

1006

C₂H₃NO₃

Oxamic acid

oxamic

1007

C₄H₄O₂

2(5H)-Furanone

furanone

1008

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1009

C₂H₄N₂O₂

Oxalamide

oxalamide

1010

C₂H₄CO₃

Ethylene carbonate

etco3

1011

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1012

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1013

C₄H₅NO

3-Methylisoxazole

isox3m

1014

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1015

C₄H₅NS

4-Methylthiazole

c693958

1016

C₅H₆O

2-methylfuran

furan2m

1017

C₅H₆O

3-Methylfuran

furan3m

1018

C₅H₆S

Thiophene, 2-methyl-

c554143

1019

C₅H₆S

Thiophene, 3-methyl-

c616444

1020

C₄H₆O₂

2,3-Butanedione

c431038

1021

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1022

C₄H₆O₂

Crotonic Acid

crot

1023

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1024

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1025

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1026

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1027

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1028

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1029

C₄H₆OS

Vinyl sulfoxide

c1115157

1030

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1031

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1032

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1033

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1034

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1035

C₄H₇NO

2-Pyrrolidinone

c616455

1036

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1037

C₄H₇NO

Methacrylamide

c79390

1038

C₄H₇NO

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

c1120645

1039

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1040

C₃H₇ONO

Propyl nitrite

prono

1041

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1042

CH₃CH(NH₂)COOH

Alanine

alanine

1043

CH₃NHCH₂COOH

Sarcosine

sarcosine

1044

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1045

NH₂COOC₂H₅

Urethane

urethane

1046

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1047

C₅H₈O

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

c1487156

1048

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1049

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1050

C₄H₈O₂

1,3-Dioxane

dioxan13

1051

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1052

C₄H₈O₂

1,4-Dioxane

dioxan14

1053

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1054

C₄H₈OS

s-Ethyl thioacetate

c625605

1055

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1056

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1057

C₄H₉NO

Butanamide

c541355

1058

C₄H₉NO

Propanamide, 2-methyl-

c563837

1059

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1060

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1061

C₅H₁₀O

2-Pentanone

mpk

1062

C₅H₁₀O

Cyclopentanol

c96413

1063

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1064

C₅H₁₀O

Pentanal

pal

1065

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1066

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1067

C₅H₁₀S

Cyclopentanethiol

c1679078

1068

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1069

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1070

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1071

C₄H₁₀O₂

1,3-Butanediol

budiol13

1072

C₄H₁₀O₂

1,4-Butanediol

budiol14

1073

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1074

C₄H₁₀OS

Diethyl sulfoxide

c70291

1075

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1076

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1077

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1078

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1079

C₅H₁₂O

1-Pentanol

pentanol1

1080

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1081

C₅H₁₂O

2-Pentanol

peol2

1082

C₅H₁₂O

3-Pentanol

pentan3ol

1083

C₅H₁₂O

Butane, 1-methoxy-

meobu

1084

C₅H₁₂O

Propane, 1-ethoxy-

proet

1085

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1086

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1087

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1088

C₅H₁₂S

1-Pentanethiol

c110667

1089

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1090

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1091

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1092

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1093

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1094

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1095

C₅H₁₂S

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

c6163640

1096

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1097

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1098

B₂F₄

Diboron tetrafluoride

b2f4

1099

C₂F₄

Tetrafluoroethylene

c2f4

1100

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1101

C₂FCl₃

fluorotrichloroethene

c2fcl3

1102

C₂Cl₄

Tetrachloroethylene

c2cl4

1103

AsF₅

Arsenic pentafluoride

asf5

1104

PCl₅

Phosphorus pentachloride

pcl5

1105

SF₅

Sulfur pentafluoride

sf5

1106

SbCl₅

Antimony pentachloride

sbcl5

1107

BrF₅

bromine pentafluoride

brf5

1108

ClF₅

chlorinepentafluoride

clf5

1109

IF₅

pentafluoroiodine

if5

1110

CF₃CHO

trifluoroacetaldehyde

cf3cho

1111

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1112

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1113

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1114

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1115

CF₃COOH

trifluoroacetic acid

cf3cooh

1116

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1117

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1118

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1119

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1120

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1121

C₄H₈Cl₂

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

c2211678

1122

C₄H₈Cl₂

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

c4028562

1123

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1124

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1125

C₆H₅CH₂

benzyl radical

benzyl

1126

C₆H₅CH₃

toluene

1127

C₇H₈

cycloheptatriene

cht

1128

C₇H₈

Norbornadiene

norbor

1129

C₇H₈

Quadricyclane

qucy

1130

C₇H₁₂

Norbornane

nor

1131

C₇H₁₄

cycloheptane

c7h14

1132

C₇H₁₆

2-methylhexane

2mhex

1133

C₇H₁₆

3-methylhexane

hex3m

1134

C₇H₁₆

heptane

1135

C₆H₇N

2-Methylpyridine

1136

C₆H₅NH₂

aniline

1137

C₆H₁₃N

2-Methylpiperidine

pip2m

1138

C₆H₁₃N

cyclohexanamine

cham

1139

C₆H₁₅N

triethylamine

tea

1140

N₂O₅

Dinitrogen pentoxide

n2o5

1141

C₄H₂O₃

Maleic Anhydride

malan

1142

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1143

C₆H₅O

phenoxy radical

phenoxy

1144

C₅H₅NO

2(1H)-Pyridinone

c72762006

1145

C₅H₅NO

2(3H)-Pyridinone

c9000048

1146

C₅H₅NO

2(5H)-Pyridinone

c9000037

1147

C₅H₅NO

2-Pyridinol

c109104

1148

C₅H₅NO

3(2H)-Pyridinone

c9000004

1149

C₅H₅NO

3(4H)-Pyridinone

c9000026

1150

C₅H₅NO

3(6H)-Pyridinone

c9000015

1151

C₅H₅NO

3-Pyridinol

c109002

1152

C₅H₅NO

4(1H)-Pryidinone

c9000060

1153

C₅H₅NO

4(3H)-Pryidinone

c9000059

1154

C₅H₅NO

4-Pyridinol

c626642

1155

C₆H₅OH

phenol

1156

C₆H₆O

2,4-Cyclohexadienone

c24599573

1157

C₆H₅SH

Benzenethiol

phsh

1158

HO₂CCHNH₂CH₂OH

Serine

serine

1159

C₄H₈O₂S

Sulfolane

sulfolane

1160

CH(C₂H₃)₃

trivinyl methane

tvm

1161

C₆H₁₀O

cyclohexanone

chexo

1162

C₆H₁₂O

hexanal

c6h12o

1163

C₃H₇OC₃H₇

di-n-propyl ether

propr

1164

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1165

SF₅Cl

sulfur chloropentafluoride

sf5cl

1166

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1167

CF₃CHCl₂

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

cf3chcl2

1168

CHCl₂CClF₂

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

chcl2cclf2

1169

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1170

C₆H₅F

Fluorobenzene

bzf

1171

C₆H₅Cl

chlorobenzene

bzcl

1172

C₆H₅Br

bromobenzene

bzbr

1173

C₈H₆

Calicene

calicene

1174

C₆H₅CCH

phenylacetylene

phac

1175

C₈H₆

benzocyclobutadiene

bcbd

1176

C₈H₆

Pentalene

pentalene

1177

C₆H₅CHCH₂

Styrene

styrene

1178

C₈H₈

cyclooctatetraene

cot

1179

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1180

CH₃C₆H₄CH₃

meta-xylene

mxylene

1181

CH₃C₆H₄CH₃

paraxylene

pxylene

1182

C₈H₁₆

cyclooctane

cyclooct

1183

C₈H₁₈

Octane

c8h18

1184

C₆H₅CN

phenyl cyanide

phcn

1185

C₆H₁₂N₂

Triethylenediamine

ted

1186

C₄O₄^--

squarate dianion

c4o4--

1187

S₈

Octasulfur

1188

C₆H₄O₂

parabenzoquinone

pbq

1189

C₄H₄N₂O₂

Uracil

uracil

1190

C₆H₅OCH₃

Anisole

anisole

1191

C₆H₁₂O₂

Methyl pivalate

c598981

1192

C₆H₁₂O₂

Hexanoic acid

hexa

1193

C₄F₄

tetrafluorcyclobutadiene

c4f4

1194

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1195

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1196

CF₂ClCF₂Cl

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

cf2clcf2cl

1197

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1198

CF₂ClCFCl₂

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

cf2clcfcl2

1199

CF₃CCl₃

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

cf3ccl3

1200

C₂F₆

hexafluoroethane

c2f6

1201

IF₇

Iodine heptafluoride

if7

1202

C₆H₄F₂

metadifluorobenzene

mdfb

1203

C₆H₄F₂

orthodifluorobenzene

odfb

1204

C₉H₈

Indene

indene

1205

C₉H₈

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

snt

1206

C₉H₁₂

n-propyl benzene

prbz

1207

C(CN)₄

tetracyanomethane

c5n4

1208

C₅H₄N₄

purine

1209

C₈H₇N

Indole

indole

1210

C₆H₅NO₂

Nitrobenzene

c6h5no2

1211

C₆H₅COOH

benzoic acid

benzo

1212

CH₃COC₆H₅

acetophenone

acph

1213

C₃Cl₃N₃

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

c3cl3n3

1214

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1215

C₁₀H₁₆

adamantane

1216

C₆N₄

Tetracyanoethylene

tcne

1217

C₆N₄^-

tetracyanoethylene anion

tcne-

1218

C₄F₆

perfluorobutadiene

c4f6

1219

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1220

C₃F₈

perfluoropropane

c3f8

1221

Fe(CO)₅

Iron pentacarbonyl

ipc

1222

Fe(C₅H₅)₂

ferrocene

fecp2

1223

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1224

C₁₂H₈

Acenaphthylene

acenaph

1225

C₁₂H₁₀

biphenyl

1226

C₁₂H₁₀

Heptalene

heptalene

1227

C₆F₆

hexafluorobenzene

c6f6

1228

C₁₄H₁₀

Anthracene

anth

1229

C₁₄H₁₀

Phenanthrene

phenanthrene

1230

C₁₂H₁₀N₂

azobenzene

1231

C₁₆H₁₀

Pyrene

pyrene

1232

C₁₈H₁₂

Tetracene

tetracene

1233

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