CCCBDB List of Species with completed calculations

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

List of which calculations are completed at MP3 /cc-pVTZ

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He⁺	Helium atom cation	²S	K_h
10	HeH⁺	Helium hydride cation	¹Σ	C_∞v
11	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	LiH	Lithium Hydride	¹Σ	C_∞v
16	LiH⁺	lithium hydride cation	²Σ	C_∞v
17	Be	Beryllium atom	¹S	K_h
18	Be⁺	Beryllium atom cation	²S	K_h
19	Mg	Magnesium atom	¹S	K_h
20	Mg⁺	Magnesium atom cation	²S	K_h
21	BeH	beryllium monohydride	²Σ	C_∞v
22	MgH	magnesium monohydride	²Σ	C_∞v
23	TiH	Titanium monohydride	⁴Φ	C_∞v
24	ZnH⁺	Zinc, protonated
25	BeH₂⁺	Beryllium dihydride cation
26	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
27	B	Boron atom	²P	K_h
28	B	Boron atom	⁴P	K_h
29	B⁺	Boron atom cation	¹S	K_h
30	Al	Aluminum atom	²P	K_h
31	Al^-	Aluminum atom anion	³P	K_h
32	Al⁺	Aluminum atom cation	¹S	K_h
33	Sc	Scandium atom	²D	K_h
34	Sc⁺	Scandium cation	³D	K_h
35	BH	Boron monohydride	¹Σ	C_∞v
36	BH	Boron monohydride	³Π	C_∞v
37	ScH	Scandium monohydride	¹Σ	C_∞v
38	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
39	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
40	BH₂^-	boron dihydride anion	¹A₁	C_2v
41	BH₃⁺	boron trihydride cation	²B₂	C_2v
42	BH₃⁺	boron trihydride cation		C_2v
43	AlH₃	aluminum trihydride	¹A₁^'	D_3h
44	AlH₃^-	aluminum trihydride anion		C_3v
45	ScH₃	Scandium trihydride	¹A₁^'	D_3h
46	ScH₃	Scandium trihydride	¹A₁	C_3v
47	BH₄	borohydride	²B₂	C_2v
48	BH₄^-	borohydride anion	¹A₁	T_d
49	C	Carbon atom	³P₀	K_h
50	C	Carbon atom	³P₁	K_h
51	C^-	Carbon atom anion	²D	K_h
52	C⁺	Carbon atom cation	²P	K_h
53	Si	Silicon atom	³P	K_h
54	Si	Silicon atom	¹S	K_h
55	Si^-	Silicon atom anion	⁴S	K_h
56	Si⁺	Silicon atom cation	²P	K_h
57	SiH	Silylidyne	²Π	C_∞v
58	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
59	GeH	germylidene	²Π	C_∞v
60	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
61	CH₂	Methylene	³B₁	C_2v
62	CH₂	Methylene	³Σ_G	D_∞h
63	CH₂	Methylene	¹A₁	C_2v
64	CH₂^-	methylene anion	²B₁	C_2v
65	CH₂⁺	methylene cation	²A₁	C_2v
66	CH₂⁺	methylene cation	²Π	D_∞h
67	SiH₂	silicon dihydride	¹A₁	C_2v
68	SiH₂	silicon dihydride	³B₁	C_2v
69	GeH₂	germylene	¹A₁	C_2v
70	CH₃	Methyl radical	²A₁	D_3h
71	CH₃^-	methyl anion	¹A₁	C_3v
72	CH₃⁺	methyl cation	¹A₁^'	D_3h
73	SiH₃	Silyl radical	²A₁	C_3v
74	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
75	CH₄	Methane	¹A₁	T_d
76	CH₄^-	Methane anion	²A₁	T_d
77	CH₄^-	Methane anion	²A₁	C_3v
78	SiH₂D₂	silane-d2
79	SiH₄	Silane	¹A₁	T_d
80	GeH₄	Germane	¹A₁	T_d
81	SiH₅⁺	Silane, protonated
82	N	Nitrogen atom	⁴S	K_h
83	N⁺	Nitrogen atom cation	³P	K_h
84	P	Phosphorus atom	⁴S	K_h
85	V	Vanadium atom	⁴F	K_h
86	V⁺	Vanadium atom cation	⁵D	K_h
87	As	Arsenic atomic	⁴S	K_h
88	As^-	Arsenic anion	³P	K_h
89	As⁺	Arsenic cation	³P	K_h
90	PH	phosphorus monohydride	³Σ^-	C_∞v
91	NH₂	Amino radical	²B₁	C_2v
92	NH₂⁺	Amino cation	³B₁	C_2v
93	NH₂⁺	Amino cation	¹A₁	C_2v
94	NH₃	Ammonia	¹A₁	C_3v
95	NH₃^-	Ammonia anion	²A₁	C_3v
96	NH₃⁺	ammonia cation	²A₂^"	D_3h
97	PH₃	Phosphine	¹A₁	C_3v
98	PH₃⁺	Phosphine cation	²A₁	C_3v
99	AsH₃	Arsine	¹A₁	C_3v
100	NH₄	Ammonium radical
101	NH₄⁺	ammonium cation	¹A₁	T_d
102	PH₄	Phosphoranyl radical
103	PH₄⁺	phosphonium cation
104	O	Oxygen atom	³S	K_h
105	O⁺	Oxygen atom cation	⁴S	K_h
106	S	Sulfur atom	³P	K_h
107	S	Sulfur atom
108	S^-	Sulfur atom anion	²P	K_h
109	S⁺	Sulfur atom cation	⁴S	K_h
110	Se	Selenium atom	³P	K_h
111	Se^-	Selenium atom anion	²P	K_h
112	Se⁺	Selenium atom cation	⁴S	K_h
113	OH	Hydroxyl radical	²Π	C_∞v
114	OH^-	hydroxide anion	¹Σ	C_∞v
115	OH⁺	hydoxyl cation	³Σ	C_∞v
116	HS	Mercapto radical	²Π	C_∞v
117	HS^-	mercapto anion	¹Σ	C_∞v
118	HS⁺	sulfur monohydride cation	³Σ	C_∞v
119	CrH	Chromium hydride	⁶Σ	C_∞v
120	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
121	HSe	Selenium monohydride	²Π	C_∞v
122	HSe^-	selenium monohydride anion	¹Σ	C_∞v
123	HSe⁺	selenium monohydride cation	³Σ	C_∞v
124	H₂O	Water	¹A₁	C_2v
125	H₂O^-	water anion	²A₁	C_2v
126	H₂O^-	water anion	²A^'	C_s
127	H₂O⁺	water cation	²B₁	C_2v
128	HDO	Water-d1	¹A₁	C_2v
129	H₂S	Hydrogen sulfide	¹A₁	C_2v
130	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
131	H₂Se	Hydrogen selenide	¹A₁	C_2v
132	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
133	H₃O⁺	hydronium cation	¹A₁	C_3v
134	H₃S⁺	Sulfonium cation	¹A₁	C_3v
135	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
136	F	Fluorine atom	²P	K_h
137	F^-	Fluorine atom anion	¹S	K_h
138	F⁺	Fluorine atom cation	³S	K_h
139	F⁺	Fluorine atom cation	¹D	K_h
140	Cl	Chlorine atom	²P	K_h
141	Cl^-	Chlorine atom anion	¹S	K_h
142	Cl⁺	Chlorine atom cation	³P	K_h
143	Cl⁺	Chlorine atom cation	¹D	K_h
144	Br	Bromine atom	²P	K_h
145	Br^-	Bromine atom anion	¹S	K_h
146	Br⁺	Bromine atom cation	³P	K_h
147	HF	Hydrogen fluoride	¹Σ	C_∞v
148	HCl	Hydrogen chloride	¹Σ	C_∞v
149	HCl⁺	hydrogen chloride cation	²Π	C_∞v
150	HBr	hydrogen bromide	¹Σ	C_∞v
151	HBr^-	hydrogen bromide anion	²Σ	C_∞v
152	HBr⁺	hydrogen bromide cation	²Π	C_∞v
153	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
154	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
155	Ne	Neon atom	¹S	K_h
156	Ne	Neon atom
157	Ne⁺	Neon atom cation	²P	K_h
158	Ar	Argon atom	¹S	K_h
159	Kr	Krypton atom	¹S	K_h
160	Kr⁺	Krypton cation	²P	K_h
161	HeLi⁺	Helium Lithium cation
162	NeH	neon hydrogen	²Σ	C_∞v
163	ArH⁺	Argon hydride cation	¹Σ	C_∞v
164	KrH⁺	Protonated Krypton	¹Σ	C_∞v
165	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
166	Na₂	Sodium diatomic	¹Σ_g	D_∞h
167	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
168	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
169	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
170	Be₂	Beryllium diatomic	³Π_g	D_∞h
171	BeMg	Beryllium Magnesium	¹Σ	C_∞v
172	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
173	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
174	LiB	Lithium boride	³Π	C_∞v
175	LiAl	Lithium Aluminum
176	NaAl	Sodium aluminum	¹Σ	C_∞v
177	BeB	Beryllium monoboride	²Π	C_∞v
178	B₂	Boron diatomic	³Σ_g	D_∞h
179	B₂	Boron diatomic	¹Σ_g	D_∞h
180	B₂	Boron diatomic	⁵Σ_u	D_∞h
181	B₂⁺	Boron diatomic cation	²Π	D_∞h
182	BAl	Boron Aluminum	³Σ	C_∞v
183	AlGa	Aluminum Gallium	³Σ	C_∞v
184	AlGa	Aluminum Gallium	¹Σ	C_∞v
185	Ga₂	Gallium diatomic	³P_iu
186	HBBH	Diborane(2)	³Σ_G	D_∞h
187	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
188	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
189	B₂H₆	Diborane	¹A_g	D_2h
190	B₂H₆⁺	Diborane cation
191	Ga₂H₆	digallane	¹A_G	D_2h
192	BeC	Beryllium Carbide	³Σ^-	C_∞v
193	BeC	Beryllium Carbide
194	CaC	Calcium monocarbide
195	AlC	Aluminum carbide	⁴Σ	C_∞v
196	BSi	Boron silicide	⁴Σ	C_∞v
197	BSi	Boron silicide	²Σ	C_∞v
198	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
199	C₂	Carbon diatomic	³Σ_g^-
200	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
201	SiC	silicon monocarbide	³Σ	C_∞v
202	SiC	silicon monocarbide	¹Σ	C_∞v
203	SiGe	Silicon Germanium
204	C₂H	Ethynyl radical	²Σ	C_∞v
205	C₂H^-	Ethynyl anion	¹Σ	C_∞v
206	C₂H₂	Acetylene	¹Σ_g	D_∞h
207	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
208	C₂H₂⁺	acetylene cation
209	H₂CC^-	vinylidene anion
210	HCCH^-	acetylene anion
211	HCCH^-	acetylene anion
212	CH₃Li	methyl lithium	¹A₁	C_3v
213	CH₂BH	methyleneborane	¹A₁	C_2v
214	C₂H₃	vinyl	²A^'	C_s
215	C₂H₃^-	vinyl anion	¹A^'	C_s
216	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
217	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
218	C₂H₄	Ethylene	¹A_g	D_2h
219	C₂H₄^-	Ethylene anion	²A_g	C_2h
220	C₂H₄⁺	Ethylene cation	²B₃	D₂
221	Si₂H₄	Disilene
222	CH₃BH₂	methylborane	¹A^'	C_s
223	C₂H₅	Ethyl radical	²A^'	C_s
224	C₂H₆	Ethane	¹A_1g	D_3d
225	Si₂H₆	disilane	¹E_u	D_3d
226	LiP	Lithium monophosphide
227	LiP	Lithium monophosphide
228	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
229	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
230	MgN	Magnesium Nitride
231	MgN	Magnesium Nitride
232	BP	Boron monophosphide	³Π	C_∞v
233	BP	Boron monophosphide	¹Σ	C_∞v
234	AlP	Aluminum monophosphide	³Σ	C_∞v
235	AlP	Aluminum monophosphide	³Π	C_∞v
236	AlP	Aluminum monophosphide	¹Σ	C_∞v
237	GaP	Gallium monophosphide	³Σ	C_∞v
238	GaP	Gallium monophosphide	¹Σ	C_∞v
239	GaAs	Gallium arsenide	³Π
240	GaAs	Gallium arsenide	¹Σ
241	BN	boron nitride	³Π	C_∞v
242	BN	boron nitride	¹Σ	C_∞v
243	CN	Cyano radical	²Σ	C_∞v
244	CN^-	cyanide anion	¹Σ	C_∞v
245	SiP	Silicon monophosphide	²Π	C_∞v
246	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
247	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
248	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
249	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
250	HCN	Hydrogen cyanide	¹Σ	C_∞v
251	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
252	HNC⁺	hydrogen isocyanide cation
253	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
254	LiNH₂	lithium amide
255	HBNH	Boranimine	¹Σ	C_∞v
256	N₂H₂	(E)-diazene	¹A_g	C_2h
257	N₂H₂	(Z)-Diazene	¹A₁	C_2v
258	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
259	CH₂NH	Methanimine	¹A^'	C_s
260	CH₂NH⁺	Methanimine cation
261	CHNH₂	aminomethylene
262	CHNH₂⁺	Aminocarbene cation
263	BH₂NH₂	Boranamine
264	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
265	N₂H₄	Hydrazine	¹A	C₂
266	N₂H₄⁺	hydrazine cation	²A_G	C_2h
267	CH₃NH₂	methyl amine	¹A^'	C_s
268	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
269	SiH₃NH₂	Silane, amino
270	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
271	BH₃PH₃	borane phosphine
272	BH₃NH₃	borane ammonia	¹A₁	C_3v
273	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
274	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
275	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
276	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
277	N₂H₇⁺	ammonia ammonium dimer
278	LiO	lithium oxide	²Σ	C_∞v
279	LiS	Lithium monosulfide	²Π	C_∞v
280	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
281	NaO	sodium monoxide	²Σ	C_∞v
282	NaS	Sodium sulfide	²Π	C_∞v
283	CaO	Calcium monoxide	¹Σ	C_∞v
284	CaS	Calcium sulfide	¹Σ	C_∞v
285	BO	boron monoxide	²Σ	C_∞v
286	ScO	Scandium monoxide	²Σ	C_∞v
287	CO	Carbon monoxide	¹Σ	C_∞v
288	CO^-	carbon monoxide anion	²Π	C_∞v
289	CO⁺	carbon monoxide cation	²Σ	C_∞v
290	TiO	Titanium monoxide	³Δ	C_∞v
291	GeO	Germanium monoxide	¹Σ	C_∞v
292	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
293	GeS	Germanium monosulfide	¹Σ	C_∞v
294	SiSe	Silicon Monoselenide
295	SiSe⁺	Silicon Monoselenide cation
296	NO	Nitric oxide	²Π	C_∞v
297	NO^-	nitric oxide anion	³Σ	C_∞v
298	NO⁺	nitric oxide cation	¹Σ	C_∞v
299	NS	Mononitrogen monosulfide	²Π	C_∞v
300	PO	Phosphorus monoxide	²Π	C_∞v
301	PS	phosphorus sulfide	²Σ	C_∞v
302	VO	Vanadium monoxide	⁴Σ^-
303	AsO	Arsenic monoxide	²Π	C_∞v
304	NSe	Nitrogen monoselenide	²Π	C_∞v
305	AsS	Arsenic monosulfide	²Π	C_∞v
306	PSe	Phosphorus monoselenide	²Π	C_∞v
307	AsSe	Arsenic monoselenide	²Π	C_∞v
308	O₂	Oxygen diatomic	³Σ_g	D_∞h
309	O₂^-	oxygen diatomic anion	²Π	D_∞h
310	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
311	SO	Sulfur monoxide	³Σ	C_∞v
312	SO⁺	sulfur monoxide cation	²Π	C_∞v
313	S₂	Sulfur diatomic	³Σ_g	D_∞h
314	SeO	Selenium monoxide	³Σ	C_∞v
315	LiOH	lithium hydroxide	¹Σ	C_∞v
316	BeOH	beryllium monohydroxide	²A^'	C_s
317	BeOH	beryllium monohydroxide	²Σ	C_∞v
318	HBO	Boron hydride oxide	¹Σ	C_∞v
319	COH	Hydroxymethylidyne
320	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
321	HCO^-	formyl anion	¹A^'	C_s
322	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
323	NOH	Hydroxyimidogen	³A^"	C_s
324	NOH⁺	O-protonated nitric oxide	²A^'	C_s
325	HO₂	Hydroperoxy radical	²A^"	C_s
326	HO₂⁺	Hydroperoxy cation	³A^"	C_s
327	HSO⁺	Sulfur Monoxide, S-protonated
328	SOH	Sulfur Hydroxide
329	SOH⁺	Sulfur Monoxide, protonated
330	H₂CO	Formaldehyde	¹A₁	C_2v
331	H₂CO^-	formaldehyde anion	²A^'	C_s
332	H₂CO^-	formaldehyde anion
333	H₂CO⁺	formaldehyde cation	²B₂	C_2v
334	H₂CS	Thioformaldehyde	¹A₁	C_2v
335	H₂CS^-	thioformaldehyde anion
336	H₂CS^-	thioformaldehyde anion
337	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
338	H₂NO	nitroxide	²B₁	C_2v
339	H₂NO	nitroxide	²A^'	C_s
340	H₂O₂	Hydrogen peroxide	¹A	C₂
341	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
342	H₂OO	water oxide
343	HOSH	hydrogen thioperoxide
344	H₂S₂	Disulfane	¹A	C₂
345	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
346	CH₂OH	Hydroxymethyl radical	²A	C₁
347	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
348	CH₃O^-	methoxy anion	¹A₁	C_3v
349	CH₃O⁺	Methoxy cation	³A₁	C_3v
350	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
351	NH₂OH	hydroxylamine	¹A^'	C_s
352	NH₂OH⁺	Hydroxylamine cation
353	H₂POH	Phosphinous acid	¹A₁^'	CS trans
354	H₂POH	Phosphinous acid	¹A₁^'	CS cis
355	H₃PO	Phosphine oxide	¹A₁	C_3v
356	NH₂SH	Thiohydroxylamine
357	NH₂SH	Thiohydroxylamine
358	NH₃S	sulfidoazane
359	CH₃OH	Methyl alcohol	¹A^'	C_s
360	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
361	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
362	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
363	CH₃SH	Methanethiol	¹A^'	C_s
364	CH₃SH⁺	Methanethiol cation	²A^"	C_s
365	SiH₃OH	silanol
366	NH₂OH₂⁺	protonated hydroxylamine
367	NH₃OH⁺	N-protonated hydroxylamine
368	H₂OH₂O	water dimer	¹A^'	C_s
369	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
370	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
371	LiF	lithium fluoride	¹Σ	C_∞v
372	LiCl	lithium chloride	¹Σ	C_∞v
373	NaF	sodium fluoride	¹Σ	C_∞v
374	NaF⁺	sodium fluoride cation	²Σ	C_∞v
375	NaCl	Sodium Chloride	¹Σ	C_∞v
376	LiBr	Lithium Bromide	¹Σ	C_∞v
377	LiF⁺	lithium fluoride cation	²Π	C_∞v
378	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
379	TiCl	Titanium Monochloride	⁴Σ	C_∞v
380	ZnF	Zinc monofluoride	²Σ	C_∞v
381	CaBr	Calcium monobromide
382	BF	Boron monofluoride	¹Σ	C_∞v
383	AlCl	Aluminum monochloride	¹Σ	C_∞v
384	ScF	Scandium monofluoride	¹Σ	C_∞v
385	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
386	AlBr	Aluminum monobromide
387	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
388	CF	Fluoromethylidyne	²Π	C_∞v
389	SiF	silicon monofluoride	²Π	C_∞v
390	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
391	CBr	Carbon monobromide	²Π	C_∞v
392	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
393	GeCl⁺	Germanium monochloride cation
394	SiBr	Silicon monobromide	²Π	C_∞v
395	SiBr⁺	Silicon monobromide cation
396	NCl	nitrogen monochloride	³Σ	C_∞v
397	AsF	Arsenic monofluoride	³Σ	C_∞v
398	AsCl	Arsenic monochloride	³Σ	C_∞v
399	PBr	Phosphorus monobromide
400	FO	Oxygen monofluoride	²Π	C_∞v
401	SF	Monosulfur monofluoride	²Π	C_∞v
402	SCl	sulfur monochloride	²Π	C_∞v
403	BrO	Bromine monoxide	²Π	C_∞v
404	SeF	Selenium monofluoride	²Π	C_∞v
405	SeCl	Selenium monochloride	²Π	C_∞v
406	BrCl	Bromine monochloride	¹Σ	C_∞v
407	F₂	Fluorine diatomic	¹Σ_g	D_∞h
408	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
409	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
410	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
411	ClF⁺	clorine monofluoride cation	²Π	C_∞v
412	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
413	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
414	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
415	BrF	Bromine monofluoride	¹Σ	C_∞v
416	Br₂	Bromine diatomic	¹Σ_g	D_∞h
417	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
418	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
419	HCF	Fluoromethylene	¹A^'	C_s
420	HCF	Fluoromethylene	³A^"	C_s
421	HOCl	hypochlorous acid	¹A^'	C_s
422	HOCl⁺	hypochlorous acid cation
423	F₂H⁺	Fluorine, protonated	¹A^'	C_s
424	ClFH⁺	Chlorine fluoride, F-protonated
425	FClH⁺	Chlorine fluoride, Cl-protonated
426	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
427	CH₂Br	bromomethyl radical
428	CH₂F	fluoromethyl radical	²A	C_s
429	CH₂F⁺	fluoromethyl cation
430	CH₂Cl⁺	chloromethyl cation
431	CH₂Cl	chloromethyl radical	²A^'	C_s
432	CH₂Cl	chloromethyl radical	²B₁	C_2v
433	NH₂Cl	chloramine	¹A^'	C_s
434	CH₃F⁺	methyl fluoride cation
435	CH₃F	Methyl fluoride	¹A₁	C_3v
436	CH₃Cl	Methyl chloride	¹A₁	C_3v
437	CH₃Cl⁺	Methyl chloride cation
438	SiH₃Cl	chlorosilane	¹A₁	C₁
439	CH₃Br	methyl bromide	¹A₁	C_3v
440	SiH₃Br	bromosilane	¹A₁	C_3v
441	NH₃Cl⁺	protonated monochloroammonia
442	CH₃ClH⁺	methyl chloride, protonated
443	NH₄Cl	Ammonium chloride
444	LiNe⁺	Lithium Neon cation
445	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
446	Ar₂	Argon diatomic	¹S_g	D_∞h
447	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
448	Li₃	Lithium trimer	²B₂	C_2v
449	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
450	C₃	carbon trimer	¹Σ_g	D_∞h
451	C₃	carbon trimer	¹A₁	C_2v
452	C₃H₃	cyclopropenyl radical	²A^'	C_s
453	C₃H₄	cyclopropene	¹A₁	C_2v
454	CH₃CCH	propyne	¹A^'	C_3v
455	C₃H₅	Allyl radical	²A₂	C_2v
456	C₃H₅	Allyl radical	²A^"	C_s
457	C₃H₆	Cyclopropane	¹A₁^'	D_3h
458	CH₂CHCH₃	Propene	¹A^'	C_s
459	C₃H₇	n-Propyl radical	²A^"	C₁
460	C₃H₇⁺	cyclopropane, protonated
461	CH₃CHCH₃	Isopropyl radical	²A	C₂
462	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
463	C₃H₈	Propane	¹A₁	C_2v
464	Si₃H₈	trisilane
465	LiCN	lithium cyanide	¹Σ	C*V LiCN
466	LiCN	lithium cyanide	¹A^'	C_s
467	LiCN	lithium cyanide	¹Σ	C*V LiNC
468	NaCN	Sodium Cyanide	¹Σ	C_∞v
469	NaCN	Sodium Cyanide	¹A	C_s
470	NaCN	Sodium Cyanide	¹Σ	C_∞v
471	ZnCN	Zinc monocyanide	²Σ	C_∞v
472	ZnNC	Zinc isocyanide	²Σ	C_∞v
473	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
474	NCN	Cyanoimidogen	³Σ_g	D_∞h
475	NCN	Cyanoimidogen	¹Σ_g	D_∞h
476	N₃	azide radical	²Π_g	D_∞h
477	N₃⁺	azide cation	³Σ_g	D_∞h
478	N₃⁺	azide cation	³Σ	C_∞v
479	HCCN	cyanomethylene	³A^"	C_s
480	HCCN	cyanomethylene	³Σ	C_∞v
481	HCCN	cyanomethylene
482	HN₃⁺	Hydrazoic acid cation
483	HNCNH	diiminomethane	¹A	C₂
484	NH₂CN	cyanamide	¹A₁	C_2v
485	HNNNH⁺	1,2-Triazadienium
486	NH₂NN⁺	hydrazoic acid, protonated
487	CH₃CN	Acetonitrile	¹A₁	C_3v
488	CH₃CN^-	acetonitrile anion	²E	C_3v
489	CH₃CN^-	acetonitrile anion	²A^'	C_s
490	CHNCH₂	2H-Azirine
491	CHNHCH	1H-Azirine
492	H₂CCNH	Ethenimine
493	H₂CNCH	methyleneaminomethylene
494	HCCNH₂	Ethynamine
495	HCNCH₂⁺	2H-Azirine cation
496	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
497	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
498	NH₂CNH⁺	cyanamide, cn protonated
499	NH₃CN⁺	cyanamide, amine protonated
500	CH₂CHNH	vinylazine	²A^"	CS cis

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Sodium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

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

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

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

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

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

phosphorus monohydride

³Σ^-

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

NH₃⁺

ammonia cation

²A₂^"

D_3h

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

100

NH₄

Ammonium radical

101

NH₄⁺

ammonium cation

¹A₁

T_d

102

PH₄

Phosphoranyl radical

103

PH₄⁺

phosphonium cation

104

Oxygen atom

³S

K_h

105

O⁺

Oxygen atom cation

⁴S

K_h

106

Sulfur atom

³P

K_h

107

Sulfur atom

108

S^-

Sulfur atom anion

²P

K_h

109

S⁺

Sulfur atom cation

⁴S

K_h

110

Selenium atom

³P

K_h

111

Se^-

Selenium atom anion

²P

K_h

112

Se⁺

Selenium atom cation

⁴S

K_h

113

Hydroxyl radical

²Π

C_∞v

114

OH^-

hydroxide anion

¹Σ

C_∞v

115

OH⁺

hydoxyl cation

³Σ

C_∞v

116

Mercapto radical

²Π

C_∞v

117

HS^-

mercapto anion

¹Σ

C_∞v

118

HS⁺

sulfur monohydride cation

³Σ

C_∞v

119

CrH

Chromium hydride

⁶Σ

C_∞v

120

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

121

HSe

Selenium monohydride

²Π

C_∞v

122

HSe^-

selenium monohydride anion

¹Σ

C_∞v

123

HSe⁺

selenium monohydride cation

³Σ

C_∞v

124

H₂O

Water

¹A₁

C_2v

125

H₂O^-

water anion

²A₁

C_2v

126

H₂O^-

water anion

²A^'

C_s

127

H₂O⁺

water cation

²B₁

C_2v

128

HDO

Water-d1

¹A₁

C_2v

129

H₂S

Hydrogen sulfide

¹A₁

C_2v

130

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

131

H₂Se

Hydrogen selenide

¹A₁

C_2v

132

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

133

H₃O⁺

hydronium cation

¹A₁

C_3v

134

H₃S⁺

Sulfonium cation

¹A₁

C_3v

135

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

136

Fluorine atom

²P

K_h

137

F^-

Fluorine atom anion

¹S

K_h

138

F⁺

Fluorine atom cation

³S

K_h

139

F⁺

Fluorine atom cation

¹D

K_h

140

Chlorine atom

²P

K_h

141

Cl^-

Chlorine atom anion

¹S

K_h

142

Cl⁺

Chlorine atom cation

³P

K_h

143

Cl⁺

Chlorine atom cation

¹D

K_h

144

Bromine atom

²P

K_h

145

Br^-

Bromine atom anion

¹S

K_h

146

Br⁺

Bromine atom cation

³P

K_h

147

Hydrogen fluoride

¹Σ

C_∞v

148

HCl

Hydrogen chloride

¹Σ

C_∞v

149

HCl⁺

hydrogen chloride cation

²Π

C_∞v

150

HBr

hydrogen bromide

¹Σ

C_∞v

151

HBr^-

hydrogen bromide anion

²Σ

C_∞v

152

HBr⁺

hydrogen bromide cation

²Π

C_∞v

153

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

154

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

155

Neon atom

¹S

K_h

156

Neon atom

157

Ne⁺

Neon atom cation

²P

K_h

158

Argon atom

¹S

K_h

159

Krypton atom

¹S

K_h

160

Kr⁺

Krypton cation

²P

K_h

161

HeLi⁺

Helium Lithium cation

162

NeH

neon hydrogen

²Σ

C_∞v

163

ArH⁺

Argon hydride cation

¹Σ

C_∞v

164

KrH⁺

Protonated Krypton

¹Σ

C_∞v

165

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

166

Na₂

Sodium diatomic

¹Σ_g

D_∞h

167

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

168

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

169

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

170

Be₂

Beryllium diatomic

³Π_g

D_∞h

171

BeMg

Beryllium Magnesium

¹Σ

C_∞v

172

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

173

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

174

LiB

Lithium boride

³Π

C_∞v

175

LiAl

Lithium Aluminum

176

NaAl

Sodium aluminum

¹Σ

C_∞v

177

BeB

Beryllium monoboride

²Π

C_∞v

178

B₂

Boron diatomic

³Σ_g

D_∞h

179

B₂

Boron diatomic

¹Σ_g

D_∞h

180

B₂

Boron diatomic

⁵Σ_u

D_∞h

181

B₂⁺

Boron diatomic cation

²Π

D_∞h

182

BAl

Boron Aluminum

³Σ

C_∞v

183

AlGa

Aluminum Gallium

³Σ

C_∞v

184

AlGa

Aluminum Gallium

¹Σ

C_∞v

185

Ga₂

Gallium diatomic

³P_iu

186

HBBH

Diborane(2)

³Σ_G

D_∞h

187

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

188

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

189

B₂H₆

Diborane

¹A_g

D_2h

190

B₂H₆⁺

Diborane cation

191

Ga₂H₆

digallane

¹A_G

D_2h

192

BeC

Beryllium Carbide

³Σ^-

C_∞v

193

BeC

Beryllium Carbide

194

CaC

Calcium monocarbide

195

AlC

Aluminum carbide

⁴Σ

C_∞v

196

BSi

Boron silicide

⁴Σ

C_∞v

197

BSi

Boron silicide

²Σ

C_∞v

198

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

199

C₂

Carbon diatomic

³Σ_g^-

200

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

201

SiC

silicon monocarbide

³Σ

C_∞v

202

SiC

silicon monocarbide

¹Σ

C_∞v

203

SiGe

Silicon Germanium

204

C₂H

Ethynyl radical

²Σ

C_∞v

205

C₂H^-

Ethynyl anion

¹Σ

C_∞v

206

C₂H₂

Acetylene

¹Σ_g

D_∞h

207

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

208

C₂H₂⁺

acetylene cation

209

H₂CC^-

vinylidene anion

210

HCCH^-

acetylene anion

211

HCCH^-

acetylene anion

212

CH₃Li

methyl lithium

¹A₁

C_3v

213

CH₂BH

methyleneborane

¹A₁

C_2v

214

C₂H₃

vinyl

²A^'

C_s

215

C₂H₃^-

vinyl anion

¹A^'

C_s

216

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

217

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

218

C₂H₄

Ethylene

¹A_g

D_2h

219

C₂H₄^-

Ethylene anion

²A_g

C_2h

220

C₂H₄⁺

Ethylene cation

²B₃

D₂

221

Si₂H₄

Disilene

222

CH₃BH₂

methylborane

¹A^'

C_s

223

C₂H₅

Ethyl radical

²A^'

C_s

224

C₂H₆

Ethane

¹A_1g

D_3d

225

Si₂H₆

disilane

¹E_u

D_3d

226

LiP

Lithium monophosphide

227

LiP

Lithium monophosphide

228

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

229

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

230

MgN

Magnesium Nitride

231

MgN

Magnesium Nitride

232

Boron monophosphide

³Π

C_∞v

233

Boron monophosphide

¹Σ

C_∞v

234

AlP

Aluminum monophosphide

³Σ

C_∞v

235

AlP

Aluminum monophosphide

³Π

C_∞v

236

AlP

Aluminum monophosphide

¹Σ

C_∞v

237

GaP

Gallium monophosphide

³Σ

C_∞v

238

GaP

Gallium monophosphide

¹Σ

C_∞v

239

GaAs

Gallium arsenide

³Π

240

GaAs

Gallium arsenide

¹Σ

241

boron nitride

³Π

C_∞v

242

boron nitride

¹Σ

C_∞v

243

Cyano radical

²Σ

C_∞v

244

CN^-

cyanide anion

¹Σ

C_∞v

245

SiP

Silicon monophosphide

²Π

C_∞v

246

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

247

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

248

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

249

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

250

HCN

Hydrogen cyanide

¹Σ

C_∞v

251

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

252

HNC⁺

hydrogen isocyanide cation

253

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

254

LiNH₂

lithium amide

255

HBNH

Boranimine

¹Σ

C_∞v

256

N₂H₂

(E)-diazene

¹A_g

C_2h

257

N₂H₂

(Z)-Diazene

¹A₁

C_2v

258

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

259

CH₂NH

Methanimine

¹A^'

C_s

260

CH₂NH⁺

Methanimine cation

261

CHNH₂

aminomethylene

262

CHNH₂⁺

Aminocarbene cation

263

BH₂NH₂

Boranamine

264

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

265

N₂H₄

Hydrazine

¹A

C₂

266

N₂H₄⁺

hydrazine cation

²A_G

C_2h

267

CH₃NH₂

methyl amine

¹A^'

C_s

268

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

269

SiH₃NH₂

Silane, amino

270

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

271

BH₃PH₃

borane phosphine

272

BH₃NH₃

borane ammonia

¹A₁

C_3v

273

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

274

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

275

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

276

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

277

N₂H₇⁺

ammonia ammonium dimer

278

LiO

lithium oxide

²Σ

C_∞v

279

LiS

Lithium monosulfide

²Π

C_∞v

280

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

281

NaO

sodium monoxide

²Σ

C_∞v

282

NaS

Sodium sulfide

²Π

C_∞v

283

CaO

Calcium monoxide

¹Σ

C_∞v

284

CaS

Calcium sulfide

¹Σ

C_∞v

285

boron monoxide

²Σ

C_∞v

286

ScO

Scandium monoxide

²Σ

C_∞v

287

Carbon monoxide

¹Σ

C_∞v

288

CO^-

carbon monoxide anion

²Π

C_∞v

289

CO⁺

carbon monoxide cation

²Σ

C_∞v

290

TiO

Titanium monoxide

³Δ

C_∞v

291

GeO

Germanium monoxide

¹Σ

C_∞v

292

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

293

GeS

Germanium monosulfide

¹Σ

C_∞v

294

SiSe

Silicon Monoselenide

295

SiSe⁺

Silicon Monoselenide cation

296

Nitric oxide

²Π

C_∞v

297

NO^-

nitric oxide anion

³Σ

C_∞v

298

NO⁺

nitric oxide cation

¹Σ

C_∞v

299

Mononitrogen monosulfide

²Π

C_∞v

300

Phosphorus monoxide

²Π

C_∞v

301

phosphorus sulfide

²Σ

C_∞v

302

Vanadium monoxide

⁴Σ^-

303

AsO

Arsenic monoxide

²Π

C_∞v

304

NSe

Nitrogen monoselenide

²Π

C_∞v

305

AsS

Arsenic monosulfide

²Π

C_∞v

306

PSe

Phosphorus monoselenide

²Π

C_∞v

307

AsSe

Arsenic monoselenide

²Π

C_∞v

308

O₂

Oxygen diatomic

³Σ_g

D_∞h

309

O₂^-

oxygen diatomic anion

²Π

D_∞h

310

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

311

Sulfur monoxide

³Σ

C_∞v

312

SO⁺

sulfur monoxide cation

²Π

C_∞v

313

S₂

Sulfur diatomic

³Σ_g

D_∞h

314

SeO

Selenium monoxide

³Σ

C_∞v

315

LiOH

lithium hydroxide

¹Σ

C_∞v

316

BeOH

beryllium monohydroxide

²A^'

C_s

317

BeOH

beryllium monohydroxide

²Σ

C_∞v

318

HBO

Boron hydride oxide

¹Σ

C_∞v

319

COH

Hydroxymethylidyne

320

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

321

HCO^-

formyl anion

¹A^'

C_s

322

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

323

NOH

Hydroxyimidogen

³A^"

C_s

324

NOH⁺

O-protonated nitric oxide

²A^'

C_s

325

HO₂

Hydroperoxy radical

²A^"

C_s

326

HO₂⁺

Hydroperoxy cation

³A^"

C_s

327

HSO⁺

Sulfur Monoxide, S-protonated

328

SOH

Sulfur Hydroxide

329

SOH⁺

Sulfur Monoxide, protonated

330

H₂CO

Formaldehyde

¹A₁

C_2v

331

H₂CO^-

formaldehyde anion

²A^'

C_s

332

H₂CO^-

formaldehyde anion

333

H₂CO⁺

formaldehyde cation

²B₂

C_2v

334

H₂CS

Thioformaldehyde

¹A₁

C_2v

335

H₂CS^-

thioformaldehyde anion

336

H₂CS^-

thioformaldehyde anion

337

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

338

H₂NO

nitroxide

²B₁

C_2v

339

H₂NO

nitroxide

²A^'

C_s

340

H₂O₂

Hydrogen peroxide

¹A

C₂

341

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

342

H₂OO

water oxide

343

HOSH

hydrogen thioperoxide

344

H₂S₂

Disulfane

¹A

C₂

345

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

346

CH₂OH

Hydroxymethyl radical

²A

C₁

347

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

348

CH₃O^-

methoxy anion

¹A₁

C_3v

349

CH₃O⁺

Methoxy cation

³A₁

C_3v

350

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

351

NH₂OH

hydroxylamine

¹A^'

C_s

352

NH₂OH⁺

Hydroxylamine cation

353

H₂POH

Phosphinous acid

¹A₁^'

CS trans

354

H₂POH

Phosphinous acid

¹A₁^'

CS cis

355

H₃PO

Phosphine oxide

¹A₁

C_3v

356

NH₂SH

Thiohydroxylamine

357

NH₂SH

Thiohydroxylamine

358

NH₃S

sulfidoazane

359

CH₃OH

Methyl alcohol

¹A^'

C_s

360

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

361

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

362

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

363

CH₃SH

Methanethiol

¹A^'

C_s

364

CH₃SH⁺

Methanethiol cation

²A^"

C_s

365

SiH₃OH

silanol

366

NH₂OH₂⁺

protonated hydroxylamine

367

NH₃OH⁺

N-protonated hydroxylamine

368

H₂OH₂O

water dimer

¹A^'

C_s

369

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

370

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

371

LiF

lithium fluoride

¹Σ

C_∞v

372

LiCl

lithium chloride

¹Σ

C_∞v

373

NaF

sodium fluoride

¹Σ

C_∞v

374

NaF⁺

sodium fluoride cation

²Σ

C_∞v

375

NaCl

Sodium Chloride

¹Σ

C_∞v

376

LiBr

Lithium Bromide

¹Σ

C_∞v

377

LiF⁺

lithium fluoride cation

²Π

C_∞v

378

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

379

TiCl

Titanium Monochloride

⁴Σ

C_∞v

380

ZnF

Zinc monofluoride

²Σ

C_∞v

381

CaBr

Calcium monobromide

382

Boron monofluoride

¹Σ

C_∞v

383

AlCl

Aluminum monochloride

¹Σ

C_∞v

384

ScF

Scandium monofluoride

¹Σ

C_∞v

385

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

386

AlBr

Aluminum monobromide

387

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

388

Fluoromethylidyne

²Π

C_∞v

389

SiF

silicon monofluoride

²Π

C_∞v

390

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

391

CBr

Carbon monobromide

²Π

C_∞v

392

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

393

GeCl⁺

Germanium monochloride cation

394

SiBr

Silicon monobromide

²Π

C_∞v

395

SiBr⁺

Silicon monobromide cation

396

NCl

nitrogen monochloride

³Σ

C_∞v

397

AsF

Arsenic monofluoride

³Σ

C_∞v

398

AsCl

Arsenic monochloride

³Σ

C_∞v

399

PBr

Phosphorus monobromide

400

Oxygen monofluoride

²Π

C_∞v

401

Monosulfur monofluoride

²Π

C_∞v

402

SCl

sulfur monochloride

²Π

C_∞v

403

BrO

Bromine monoxide

²Π

C_∞v

404

SeF

Selenium monofluoride

²Π

C_∞v

405

SeCl

Selenium monochloride

²Π

C_∞v

406

BrCl

Bromine monochloride

¹Σ

C_∞v

407

F₂

Fluorine diatomic

¹Σ_g

D_∞h

408

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

409

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

410

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

411

ClF⁺

clorine monofluoride cation

²Π

C_∞v

412

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

413

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

414

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

415

BrF

Bromine monofluoride

¹Σ

C_∞v

416

Br₂

Bromine diatomic

¹Σ_g

D_∞h

417

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

418

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

419

HCF

Fluoromethylene

¹A^'

C_s

420

HCF

Fluoromethylene

³A^"

C_s

421

HOCl

hypochlorous acid

¹A^'

C_s

422

HOCl⁺

hypochlorous acid cation

423

F₂H⁺

Fluorine, protonated

¹A^'

C_s

424

ClFH⁺

Chlorine fluoride, F-protonated

425

FClH⁺

Chlorine fluoride, Cl-protonated

426

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

427

CH₂Br

bromomethyl radical

428

CH₂F

fluoromethyl radical

²A

C_s

429

CH₂F⁺

fluoromethyl cation

430

CH₂Cl⁺

chloromethyl cation

431

CH₂Cl

chloromethyl radical

²A^'

C_s

432

CH₂Cl

chloromethyl radical

²B₁

C_2v

433

NH₂Cl

chloramine

¹A^'

C_s

434

CH₃F⁺

methyl fluoride cation

435

CH₃F

Methyl fluoride

¹A₁

C_3v

436

CH₃Cl

Methyl chloride

¹A₁

C_3v

437

CH₃Cl⁺

Methyl chloride cation

438

SiH₃Cl

chlorosilane

¹A₁

C₁

439

CH₃Br

methyl bromide

¹A₁

C_3v

440

SiH₃Br

bromosilane

¹A₁

C_3v

441

NH₃Cl⁺

protonated monochloroammonia

442

CH₃ClH⁺

methyl chloride, protonated

443

NH₄Cl

Ammonium chloride

444

LiNe⁺

Lithium Neon cation

445

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

446

Ar₂

Argon diatomic

¹S_g

D_∞h

447

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

448

Li₃

Lithium trimer

²B₂

C_2v

449

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

450

C₃

carbon trimer

¹Σ_g

D_∞h

451

C₃

carbon trimer

¹A₁

C_2v

452

C₃H₃

cyclopropenyl radical

²A^'

C_s

453

C₃H₄

cyclopropene

¹A₁

C_2v

454

CH₃CCH

propyne

¹A^'

C_3v

455

C₃H₅

Allyl radical

²A₂

C_2v

456

C₃H₅

Allyl radical

²A^"

C_s

457

C₃H₆

Cyclopropane

¹A₁^'

D_3h

458

CH₂CHCH₃

Propene

¹A^'

C_s

459

C₃H₇

n-Propyl radical

²A^"

C₁

460

C₃H₇⁺

cyclopropane, protonated

461

CH₃CHCH₃

Isopropyl radical

²A

C₂

462

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

463

C₃H₈

Propane

¹A₁

C_2v

464

Si₃H₈

trisilane

465

LiCN

lithium cyanide

¹Σ

C*V LiCN

466

LiCN

lithium cyanide

¹A^'

C_s

467

LiCN

lithium cyanide

¹Σ

C*V LiNC

468

NaCN

Sodium Cyanide

¹Σ

C_∞v

469

NaCN

Sodium Cyanide

¹A

C_s

470

NaCN

Sodium Cyanide

¹Σ

C_∞v

471

ZnCN

Zinc monocyanide

²Σ

C_∞v

472

ZnNC

Zinc isocyanide

²Σ

C_∞v

473

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

474

NCN

Cyanoimidogen

³Σ_g

D_∞h

475

NCN

Cyanoimidogen

¹Σ_g

D_∞h

476

N₃

azide radical

²Π_g

D_∞h

477

N₃⁺

azide cation

³Σ_g

D_∞h

478

N₃⁺

azide cation

³Σ

C_∞v

479

HCCN

cyanomethylene

³A^"

C_s

480

HCCN

cyanomethylene

³Σ

C_∞v

481

HCCN

cyanomethylene

482

HN₃⁺

Hydrazoic acid cation

483

HNCNH

diiminomethane

¹A

C₂

484

NH₂CN

cyanamide

¹A₁

C_2v

485

HNNNH⁺

1,2-Triazadienium

486

NH₂NN⁺

hydrazoic acid, protonated

487

CH₃CN

Acetonitrile

¹A₁

C_3v

488

CH₃CN^-

acetonitrile anion

²E

C_3v

489

CH₃CN^-

acetonitrile anion

²A^'

C_s

490

CHNCH₂

2H-Azirine

491

CHNHCH

1H-Azirine

492

H₂CCNH

Ethenimine

493

H₂CNCH

methyleneaminomethylene

494

HCCNH₂

Ethynamine

495

HCNCH₂⁺

2H-Azirine cation

496

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

497

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

498

NH₂CNH⁺

cyanamide, cn protonated

499

NH₃CN⁺

cyanamide, amine protonated

500

CH₂CHNH

vinylazine

²A^"

CS cis

501

CH₂CHNH

vinylazine

²A^"

CS trans

502

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

503

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

504

CH₃CH₂NH₂

Ethylamine

505

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

506

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

507

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

508

Li₂O

dilithium oxide

¹Σ_g

D_∞h

509

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

510

Li₂S

dilithium sulfide

¹A₁

C_2v

511

Na₂O

disodium monoxide

¹Σ_g

Linear

512

Na₂O

disodium monoxide

¹A₁

C_2v

513

Na₂S

Sodium sulfide

514

Na₂S

Sodium sulfide

515

NaO₂

Sodium superoxide

516

CCO

Dicarbon monoxide

³Σ

C_∞v

517

CCO

Dicarbon monoxide

¹Π

C_∞v

518

NCO

isocyanato radical

²Π

C_∞v

519

N₂O

Nitrous oxide

¹Σ

C_∞v

520

N₂O^-

Nitrous oxide anion

²A^'

C_s

521

CO₂

Carbon dioxide

¹Σ_g

D_∞h

522

OCS

Carbonyl sulfide

¹Σ

C_∞v

523

CS₂

Carbon disulfide

¹Σ_g

D_∞h

524

TiO₂

Titanium dioxide

¹A₁

C_2v

525

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

526

OCSe

Carbonyl selenide

¹Σ

C_∞v

527

SCSe

Carbon sulfide selenide

528

CSe₂

Carbon diselenide

¹A₁

D_∞h

529

NO₂

Nitrogen dioxide

²A₁

C_2v

530

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

531

NSO

sulfinyl amidogen

532

SNO

Nitrogen oxide sulfide

533

O₃

Ozone

¹A₁

C_s

534

SO₂

Sulfur dioxide

¹A₁

C_2v

535

S₃

Sulfur trimer

¹A₁

C_2v

536

S₃

Sulfur trimer

537

S₃⁺

Sulfur trimer cation

²B₂

C_2v

538

SeO₂

Selenium dioxide

¹A₁

C_2v

539

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

540

HCCO

ketenyl radical

²Π

C_∞v

541

HCCO

ketenyl radical

²A^"

C_s

542

HCNO

fulminic acid

¹Σ

C_∞v

543

HCNO

fulminic acid

¹A^'

C_s

544

HNCS

Isothiocyanic acid

545

HNCS

Isothiocyanic acid

546

HSCN

thiocyanic acid

¹A^'

C_s

547

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

548

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

549

HOCO

Hydrocarboxyl radical

¹A^'

cis

550

HOCO

Hydrocarboxyl radical

¹A^'

trans

551

O₃H⁺

protonated ozone

¹A^'

C_s

552

O₃H⁺

protonated ozone

553

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

554

C₂H₂O

Oxirene

¹A₁

C_2v

555

CH₂CO

Ketene

¹A₁

C_2v

556

CH₂CS

Thioketene

557

Be(OH)₂

Beryllium hydroxide

558

Be(OH)₂

Beryllium hydroxide

559

NH₂NO

Nitrosamide

¹A

C₁

560

H₂COO

Dioxymethyl radical

²A^'

C_s

561

H₂COO⁺

dioxymethyl cation

²A^'

C_s

562

HCOOH

Formic acid

¹A^'

C_s

563

HCOOH

Formic acid

564

HSSSH

trisulfane

¹A^'

C_s

565

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

566

BH₃CO

Borane carbonyl

¹A₁

C_3v

567

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

568

CH₂COH⁺

ketene, protonated

569

CH₂NOH

formaldoxime

¹A^'

C_s

570

CH₃NO

nitrosomethane

¹A^'

C_s

571

CNOH₃

1,2-oxaziridine

¹A

C₁

572

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

573

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

574

CHSNH₂

thioformamide

575

NHCHSH

Methanimidothioic acid

576

C₂H₄O

Ethylene oxide

¹A₁

C_2v

577

C₂H₄O⁺

ethylene oxide cation

578

CH₃CHO

Acetaldehyde

¹A^'

C_s

579

CH₃CHO⁺

acetaldehyde cation

580

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

581

C₂H₄S

Thiirane

¹A₁

C_2v

582

CH₂CHSH

Ethenethiol

583

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

584

NH₂CHOH⁺

Formamide, O-protonated

585

CH₃SSH

Hydrogen methyl disulfide

586

HSCH₂SH

Methanedithiol

587

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

588

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

589

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

590

NH₂CH₂OH

aminomethanol

591

CH₃CH₂SH

ethanethiol

¹A^'

C_s

592

CH₃CH₂SH

ethanethiol

¹A

C₁

593

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

594

CH₃SCH₃⁺

dimethyl sulfide cation

595

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

596

CuF₂

Copper difluoride

²Π_g

D_∞h

597

CNF

iso cyanogen fluoride

¹Σ

C_∞v

598

BrCN

Cyanogen bromide

¹Σ

C_∞v

599

CaBr₂

Calcium dibromide

600

FCO

Carbonyl fluoride

²A^'

C_s

601

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

602

ClCO

carbonyl monochloride

²A^'

C_s

603

BF₂

Boron difluoride radical

²A₁

C_2v

604

FNS

Thionitrosyl fluoride

¹A^'

C_s

605

FSN

Thiazyl fluoride

¹A^'

C_s

606

OPCl

Phosphorus oxychloride

607

CF₂

Difluoromethylene

¹A₁

D_∞h

608

CFCl

chlorofluoromethylene

¹A^'

C_s

609

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

610

CBr₂

dibromomethylene

¹A₁

C_2v

611

CBr₂

dibromomethylene

³B₁

C_2v

612

OClO^-

Chlorine dioxide anion

¹A^'

C_s

613

ClSO

Sulfur chloride oxide

²A^"

C_s

614

BrOO

Bromine dioxide

615

OBrO

Bromine dioxide radical

²B₁

C_2v

616

PF₂

Phosphorus difluoride

617

FClO

chlorosyl fluoride

¹A^'

C_s

618

ClOF

Chlorine hypofluorite

¹A^'

C_s

619

SF₂

sulfur difluoride

¹A₁

C_2v

620

SCl₂

Sulfur dichloride

¹A₁

C_2v

621

SFCl

Sulfur chloride fluoride

622

HCCCl

Chloroacetylene

¹Σ

C_∞v

623

HCCBr

bromoacetylene

¹Σ

C_∞v

624

HFCO⁺

formyl fluoride cation

²A^'

C_s

625

CHCl₂

dichloromethyl radical

²B₁

C_2v

626

CHCl₂

dichloromethyl radical

²A^'

C_s

627

CHF₂⁺

difluoromethyl cation

628

CHFCl

Chlorofluoromethyl radical

629

CHFCl⁺

Chlorofluoromethyl cation

630

CHCl₂⁺

dichloromethyl cation

631

CHBr₂

dibromomethyl radical

632

NHF₂

difluoramine

633

NHCl₂

dichloroamine

634

SiH₂F₂

difluorosilane

635

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

636

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

637

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

638

CH₂Br₂

dibromomethane

¹A₁

C_2v

639

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

640

CH₃MgBr

Methyl Magnesium Bromide

641

CH₂FOH

fluoromethanol

642

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

643

CHClCH₃

1-chloroethyl radical

²A

C₁

644

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

645

C₄

Carbon tetramer

³Σ_g

D_∞h

646

C₄

Carbon tetramer

647

C₄H₂

Diacetylene

¹Σ_g

D_∞h

648

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

649

C₄H₄

Tetrahedrane

650

C₄H₆

1-Methylcyclopropene

¹A

C₁

651

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

652

C₄H₈

methylcyclopropane

¹A^'

C_s

653

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

654

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

655

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

656

Li₃N

trilithium nitride

¹A^'

D_3h

657

Li₃N

trilithium nitride

¹A₁

C_3v

658

C₂N₂

Cyanogen

¹Σ_g

D_∞h

659

As₄

Arsenic tetramer

¹A₁

T_d

660

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

661

H₂CNCN

cyanamide, methylene

662

HNCCNH

Ethenediimine

663

CH₃N₃

methyl azide

¹A^'

C_s

664

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

665

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

666

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

667

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

668

H₂NCHCHNH₂

diaminoethylene

669

CH₇N₃

triaminomethane

670

C₄H₈

cyclobutane

¹A₁

D_2d

671

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

672

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

673

N(SiH₃)₃

trisilylamine

674

(CH₃)₃NH⁺

protonated trimethyl amine

675

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

676

C₃O

Tricarbon monoxide

¹Σ

C_∞v

677

ONNO

NO dimer

¹A_g

trans C2H

678

ONNO

NO dimer

¹A₁

cis C2V

679

S₂N₂

Disulfur dinitride

¹A_G

D_2h

680

CS₃^--

Carbonotrithioate

681

NO₃^-

nitrate anion

¹A₁^'

D_3h

682

SO₃

Sulfur trioxide

¹A₁^'

D_3h

683

S₄

Sulfur tetramer

684

S₄

Sulfur tetramer

685

S₄

Sulfur tetramer

686

NH₂NO₂

nitramide

¹A^'

C_s

687

C₃H₂O

Propadienal

688

C₃H₂O

Propadienal

689

H₂SO₃

Sulfurous acid

¹A^'

C_s

690

CH₃NCO

methylisocyante

691

HOCH₂CN

cyanomethanol

692

CH₃NO₂

Methane, nitro-

¹A^'

C_s

693

NH₂COOH

Carbamic acid

¹A^'

C_s

694

NH₂COOH

Carbamic acid

¹A

C₁

695

H₃AlO₃

Aluminum hydroxide

696

NH₂CONH₂

Urea

¹A

C₂

697

NH₂CONH₂

Urea

¹A^'

C_s

698

NH₂CONH₂

Urea

¹A₁

C_2v

699

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

700

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

701

CH₃COCH₂

Acetonyl radical

²A^"

C_s

702

CH₂C(OH)NH₂

1-amino vinyl alchohol

703

CH₃C(OH)=NH

Ethaninidic acid

704

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

705

HCONHCH₃

N-methylformamide

¹A^'

CS cis

706

HCONHCH₃

N-methylformamide

¹A^'

CS trans

707

CH₃CSNH₂

Ethanethioamide

708

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

709

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

710

C₃H₅OH

Cyclopropanol

¹A

C₁

711

C₃H₆O

2-Propen-1-ol

¹A

C₁

712

C₃H₆O

Acetone enol

¹A^'

C_s

713

C₃H₆O

Oxetane

¹A₁

C_2v

714

C₃H₆O

Oxetane

¹A^'

C_s

715

CH₃CH₂CHO

Propanal

¹A^'

C_s

716

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

717

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

718

Li₂F₂

Lithium fluoride dimer

719

FNO₂

Nitryl fluoride

¹A₁

C_2v

720

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

721

ClONO

chlorine nitrite

¹A^'

CS cis

722

CF₂O⁺

Carbonic difluoride cation

723

BF₃

Borane, trifluoro-

¹A^'

D_3h

724

BF₃⁺

boron trifluoride cation

²B₂

C_2v

725

BF₃⁺

boron trifluoride cation

726

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

727

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

728

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

729

BCl₃⁺

Boron Trichloride cation

730

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

731

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

732

CF₂Cl

difluorochloromethyl radical

733

SiF₃

Silicon trifluoride radical

²A₁

C_3v

734

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

735

CFCl₂

dichlorofluoromethyl radical

736

CBr₃

tribromomethyl radical

737

ClO₂F

Chloryl fluoride

¹A^'

C_s

738

ClOOCl

Dichlorine dioxide

¹A

C₂

739

SSCl₂

Thiothionyl chloride

740

NCl₃

nitrogen trichloride

¹A₁

C_3v

741

AsCl₃

Arsenous trichloride

¹A₁

C_3v

742

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

743

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

744

ClF₃

Chlorine trifluoride

¹A₁

C_2v

745

HClO₃

Chloric Acid

¹A^'

C_s

746

HClO₃

Chloric Acid

¹A

C₁

747

SiHF₃

trifluorosilane

748

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

749

CHFClBr

fluorochlorobromomethane

¹A

C₁

750

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

751

CHBr₂F

dibromofluoromethane

752

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

753

AsF₃H⁺

Arsenic trifluoride, protonated

754

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

755

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

756

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

757

CHBrCHBr

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

758

CHBrCHBr

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

759

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

760

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

761

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

762

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

763

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

764

CH₂BrCH₂Cl

1-bromo-2-chloroethane

765

CH₂BrCH₂Cl

1-bromo-2-chloroethane

766

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

767

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

768

CH₂CHCH₂F

Allyl Fluoride

769

CH₃CHCHF

trans-1-Fluoro-1-propene

770

CH₂FCH₂OH

2-fluoroethanol

771

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

772

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

773

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

774

CH₂FCH₂CH₃

1-Fluoropropane

775

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

776

B₅H₉

pentaborane9

777

C₅H₄

pentatetraene

778

C₅H₆

Propellane

¹A₁

D_3h

779

C₅H₈

Bicyclo[1.1.1]pentane

780

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

781

CH₂N₄

1H-Tetrazole

¹A^'

C_s

782

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

783

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

784

C₄H₄N

pyrrolide radical

²A₂

C_2v

785

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

786

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

787

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

788

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

789

C₄H₅N

Pyrrole

¹A₁

C_2v

790

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

791

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

792

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

793

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

794

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

795

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

796

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

797

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

798

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

799

ONONO

Nitrosyl nitrite

¹A₁

C_2v

800

CHOOCHO

diformyl ether

801

C₃H₃NO

Isoxazole

¹A^'

C_s

802

C₃H₃NO

Oxazole

¹A^'

C_s

803

C₃H₃NS

Thiazole

804

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

805

C₄H₄Se

selenophene

806

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

807

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

808

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

809

CH₂CHSCHCH₂

Divinyl sulfide

810

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

811

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

812

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

813

C₄H₁₀O

Methyl propyl ether

¹A

C₁

814

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

815

C₄H₉SH

1-Butanethiol

816

BrONO₂

Bromine nitrate

¹A^'

C_s

817

TiF₄

Titanium tetrafluoride

¹A₁

T_d

818

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

819

CBrCl₂F

bromodichlorofluoromethane

820

CBr₂ClF

dibromochlorofluoromethane

821

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

822

CFBr₃

fluorotribromomethane

¹A₁

C_3v

823

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

824

CBr₄

Carbon tetrabromide

¹A₁

T_d

825

SiBr₄

Silicon tetrabromide

¹A₁

T_d

826

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

827

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

828

SeF₄

Selenium tetrafluoride

829

CH₂ClCCCl

1,3-dichloropropyne

830

CHCl₂CCH

3,3-dichloropropyne

831

CHCl₂CHO

dichloroacetaldehyde

832

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

833

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

834

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

835

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

836

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

837

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

838

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

839

C₂H₂N₂O

Furazan

840

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

841

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

842

C₆H₂

hexatriyne

¹Σ_g

D_∞h

843

C₆H₆

Prismane

844

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

845

C₆H₆

Benzvalene

¹A₁

C_2v

846

C₆H₆

Dewar Benzene

847

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

848

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

849

C₆H₈

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

¹A^'

C_2h

850

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

851

C₆H₁₀

3-Hexyne

¹A₁

C_2v

852

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

853

C₆H₁₂

hex-1-ene

¹A^'

C_s

854

N₃P₃

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

855

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

856

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

857

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

858

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

859

C₃H₂O₃

vinylene carbonate

860

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

861

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

862

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

863

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

864

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

865

C₅H₆O

2H-Pyran

866

C₅H₆O

Pentadienal

867

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

868

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

869

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

870

C₅H₈O

Cyclopentanone

¹A

C₂

871

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

872

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

873

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

874

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

875

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

876

C₄F₂

difluorobutadiyne

877

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

878

C₂ClF₃

Ethene, chlorotrifluoro-

879

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

880

CFClCClF

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

¹A_G

C_2h

881

CFClCFCl

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

¹A₁

C_2v

882

C₂Br₄

tetrabromoethene

883

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

884

SiF₅^-

silicon pentafluoride anion

885

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

886

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

887

CHFClCHClF

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

¹A_G

C_i

888

CHFClCHFCl

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

¹A

C₂

889

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

890

CHCl₂CHCl₂

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

891

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

892

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

893

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

894

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

895

C₄H₈O₂

Butanoic acid

¹A

C₁

896

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

897

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

898

CH(CN)₃

tricyanomethane

899

HN=C=C(CN)₂

Dicyanoketenimine

900

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

901

C₅H₈O₂

Acetylacetone

¹A

C₂

902

C₇H₁₀

Norbornene

903

C₆H₁₂O

Oxepane

904

F₂CCCF₂

tetrafluoroallene

905

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

906

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

907

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

908

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

909

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

910

SeF₆

Selenium hexafluoride

¹A_1G

O_h

911

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

912

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

913

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

914

S₄N₄

Tetrasulfur tetranitride

915

C₆H₅CHO

benzaldehyde

¹A^'

C_s

916

C₅H₉NO₂

Proline

¹A

C₁

917

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

918

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

919

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

920

C₆H₄Cl₂

1,4-dichlorobenzene

921

C₆H₅NO

nitrosobenzene

¹A^'

C_s

922

C₉H₂₀

Nonane

¹A₁

C_2v

923

C(CN)₄

tetracyanomethane

¹A₁

T_d

924

C₃F₆

hexafluoropropene

925

C₈H₁₈O

1-Octanol

926

C₁₀H₈

Azulene

¹A₁

C_2v

927

C₁₀H₈

naphthalene

¹A_g

D_2h

928

C₁₀H₁₀

bullvalene

929

C₁₂H₈

biphenylene

¹A_g

D_2h

930

S₂F₁₀

disulphur decafluoride

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	D₂	Deuterium diatomic	d2
5	HD	Deuterium hydride	hd
6	H₃⁺	hydrogen trimer cation	h3+
7	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Li⁺	Lithium atom cation	li+
10	Na^-	Sodium atom anion	na-
11	Na⁺	Sodium atom cation	na+
12	K	Potassium atom	k
13	K^-	Potassium atom anion	k-
14	K⁺	Potassium atom cation	k+
15	Cu	Copper atom	cu
16	Cu^-	Copper atom anion	cu-
17	Cu⁺	Copper atom cation	cu+
18	LiH^-	lithium hydride anion	lih-
19	NaH	sodium hydride	nah
20	NaH^-	sodium hydride anion	nah-
21	NaH⁺	sodium hydride cation	nah+
22	KH	Potassium hydride	kh
23	KH⁺	Potassium hydrogen cation	kh+
24	CuH	Copper monohydride	cuh
25	Be^-	Beryllium atom anion	be-
26	Mg^-	Magnesium atom anion	mg-
27	Ca	Calcium atom	ca
28	Ca^-	Calcium atom anion	ca-
29	Ca⁺	Calcium atom cation	ca+
30	Zn	Zinc atom	zn
31	Zn^-	Zinc atom anion	zn-
32	Zn⁺	Zinc atom cation	zn+
33	BeH^-	berylium monohydride anion	beh-
34	BeH⁺	beryllium monohydride cation	beh+
35	MgH^-	magnesium monohydride anion	mgh-
36	MgH⁺	magnesium monohydride cation	mgh+
37	CaH	Calcium monohydride	cah
38	CaH⁺	Calcium monohydride cation	cah+
39	ZnH	Zinc monohydride	znh
40	BeH₂	beryllium dihydride	beh2
41	CaH₂	Calcium Hydride	cah2
42	ZnH₂	Zinc hydride	znh2
43	B^-	Boron atom anion	b-
44	Ga	Gallium atom	ga
45	Ga^-	Gallium atom anion	ga-
46	Ga⁺	Gallium atom cation	ga+
47	BH^-	boron monohydride anion	bh-
48	BH⁺	boron monohydride cation	bh+
49	AlH	aluminum monohydride	alh
50	AlH^-	aluminum monohydride anion	alh-
51	AlH⁺	aluminum monohydride cation	alh+
52	GaH	Gallium monohydride	gah
53	BH₂	boron dihydride	bh2
54	BH₂^-	boron dihydride anion	bh2-
55	BH₂⁺	Boron dihydride cation	bh2+
56	AlH₂	aluminum dihydride	alh2
57	AlH₂^-	aluminum dihydride anion	alh2-
58	AlH₂⁺	aluminum dihydride cation	alh2+
59	BH₃	boron trihydride	bh3
60	BH₃^-	boron trihydride anion	bh3-
61	AlH₃⁺	aluminum trihydride cation	alh3+
62	GaH₃	Gallium trihydride	gah3
63	AlH₄^-	Aluminum tetrahydride anion	alh4-
64	C^-	Carbon atom anion	c-
65	Ti	Titanium atom	ti
66	Ti^-	Titanium atom anion	ti-
67	Ti⁺	Titanium atom cation	ti+
68	Ge	Germanium atom	ge
69	Ge^-	Germanium anion	ge-
70	Ge⁺	Germanium cation	ge+
71	Sn	Tin atom	sn
72	Sn⁺	Tin cation	sn+
73	CH	Methylidyne	ch
74	CH^-	methylidyne anion	ch-
75	CH⁺	Methylidyne cation	ch+
76	SiH^-	silicon monohydride anion	sih-
77	SiH₂^-	silicon dihydride anion	sih2-
78	SiH₂⁺	silicon dihydride cation	sih2+
79	GeH₂^-	germylene anion	geh2-
80	SiH₃^-	Silyl anion	sih3-
81	GeH₃	Germyl radical	geh3
82	GeH₃⁺	germyl cation	geh3+
83	CD₄	methane-d4	cd4
84	CH₂D₂	methane-d2	ch2d2
85	CH₃D	methane-d	ch3d
86	CH₄⁺	Methane cation	ch4+
87	CHD₃	methane-d3	chd3
88	SiH₄⁺	Silane cation	sih4+
89	SnH₄	Stannane	snh4
90	N^-	Nitrogen atom anion	n-
91	P^-	Phosphorus atom anion	p-
92	P⁺	Phosphorus atom cation	p+
93	Sb	Antimony atom	sb
94	NH	Imidogen	nh
95	NH^-	Imidogen anion	nh-
96	NH⁺	imidogen cation	nh+
97	PH^-	phosphorus monohydride anion	ph-
98	PH⁺	phosphorus monohydride cation	ph+
99	AsH	Arsenic monohydride	ash
100	AsH⁺	Arsenic monohydride cation	ash+
101	SbH	Antimony monohydride	sbh
102	ND₂	Amidogen-d2	nd2
103	NH₂^-	amino anion	nh2-
104	PH₂	Phosphino radical	ph2
105	PH₂^-	Phosphino anion	ph2-
106	PH₂⁺	Phosphino cation	ph2+
107	AsH₂	Arsenic dihydride	ash2
108	AsH₂⁺	Arsenic dihydride cation	ash2+
109	ND₃	Ammonia-d3	nd3
110	AsH₃⁺	Arsine cation	ash3+
111	SbH₃	Stibine	sbh3
112	AsH₄⁺	Arsonium	ash4+
113	O^-	Oxygen atom anion	o-
114	Cr	Chromium atom	cr
115	Te	Tellurium atom	te
116	Te⁺	Tellurium atom cation	te+
117	DO	Hydroxyl-d	od
118	DS	Mercapto-d	ds
119	TeH	Telluryl radical	teh
120	D₂O	Deuterium oxide	d2o
121	D₂S	Hydrogen sulfide-d2	d2s
122	H₂S^-	Hydrogen sulfide anion	h2s-
123	H₂Te	Hydrogen Telluride	h2te
124	Mn	Manganese atom	mn
125	I	Iodine atom	iodine
126	I^-	Iodine atom anion	iodine-
127	I⁺	Iodine atom cation	iodine+
128	DF	Hydrofluoric acid-d	df
129	HF^-	hydrogen fluoride anion	hf-
130	HF⁺	hydrogen fluoride cation	hf+
131	DCl	Hydrochloric acid-d	dcl
132	HCl^-	hydrogen chloride anion	hcl-
133	HI	Hydrogen iodide	hi
134	HI⁺	Hydrogen iodide cation	hi+
135	H₂F⁺	dihydrogen fluoride cation	h2f+
136	H₂I⁺	Iodonium	h2i+
137	Ne^-	Neon atom anion	ne-
138	Ar^-	Argon atom anion	ar-
139	Ar⁺	Argon atom cation	ar+
140	Fe	Iron atom	fe
141	Xe	Xenon atom	xe
142	NeH⁺	neon hydrogen cation	neh+
143	XeH⁺	Xenon, protonated	xeh+
144	Co	Cobalt atom	cobalt
145	Ni	Nickel atom	ni
146	Li₂	Lithium diatomic	li2
147	Li₂^-	lithium diatomic anion	li2-
148	Li₂⁺	lithium diatomic cation	li2+
149	NaLi	lithium sodium	lina
150	NaLi^-	lithium sodium anion	lina-
151	NaLi⁺	lithium sodium cation	lina+
152	LiK	Lithium Potassium	lik
153	NaK	Sodium Potassium	nak
154	NaK⁺	Sodium Potassium diatomic cation	nak+
155	K₂	Potassium diatomic	k2
156	Cu₂	Copper diatomic	cu2
157	LiBe	Lithium Beryllium	libe
158	LiMg	Lithium magnesium	limg
159	NaBe	Sodium Beryllium	nabe
160	NaMg	Sodium Magnesium	namg
161	Be₂^-	Beryllium diatomic anion	be2-
162	Be₂⁺	Beryllium diatomic cation	be2+
163	Mg₂^-	magnesium diatomic anion	mg2-
164	Mg₂⁺	magnesium diatomic cation	mg2+
165	B₂^-	Boron diatomic anion	b2-
166	Al₂	Aluminum diatomic	al2
167	Al₂^-	aluminum diatomic anion	al2-
168	Al₂⁺	aluminum diatomic cation	al2+
169	BGa	Boron Gallium	bga
170	LiBH₄	Lithium borohydride	libh4
171	Al₂H₆	dialane	al2h6
172	LiC	Lithium Carbide	lic
173	BC	boron monocarbide	bc
174	BC^-	boron monocarbide anion	bc-
175	BC⁺	boron monocarbide cation	bc+
176	C₂^-	carbon diatomic anion	c2-
177	SiC^-	silicon monocarbide anion	sic-
178	SiC⁺	silicon monocarbide cation	sic+
179	Si₂	Silicon diatomic	si2
180	Si₂^-	silcon diatomic anion	si2-
181	Si₂⁺	silcon diatomic cation	si2+
182	GeC	Germanium monocarbide	gec
183	Ge₂	Germanium diatomic	ge2
184	C₂H⁺	Ethynyl cation	c2h+
185	ZnCH₂	Zinc methylene	znch2
186	CCH₂	vinylidene	vinylidene
187	Si₂H₂	disilyne	si2h2
188	CuCH₃	monomethyl copper	cuch3
189	ZnCH₃	Zinc monomethyl	znch3
190	CH₃CH	methylmethylene	ch3ch
191	CH₂SiH₂	silaethylene	ch2sih2
192	C₂H₅^-	Ethyl anion	c2h5-
193	C₂H₅⁺	Ethyl cation	c2h5+
194	C₂H₆⁺	ethane cation	c2h6+
195	CH₃SiH₃	methyl silane	ch3sih3
196	GeH₃CH₃	methyl germane	geh3ch3
197	C₂H₇⁺	Ethane, protonated	c2h7+
198	LiN	Lithium Nitride	lin
199	LiN⁺	Lithium Nitride cation	lin+
200	BeN	Beryllium mononitride	ben
201	BeN^-	Beryllium mononitride anion	ben-
202	BN^-	boron nitride anion	bn-
203	AlN^-	aluminum mononitride anion	aln-
204	AlN⁺	aluminum mononitride cation	aln+
205	GaN	Gallium mononitride	gan
206	BN⁺	boron nitride cation	bn+
207	AlN	Aluminum nitride	aln
208	CN⁺	Cyano cation	cn+
209	CP	Carbon monophosphide	cp
210	CP^-	carbon monophosphide anion	cp-
211	CP⁺	carbon monophosphide cation	cp+
212	SiN	Silicon nitride	sin
213	SiN^-	silicon mononitride anion	sin-
214	SiN⁺	silicon mononitride cation	sin+
215	SiP^-	Silicon monophosphide anion	sip-
216	SiP⁺	Silicon monophosphide cation	sip+
217	TiN	Titanium mononitride	tin
218	PN	Phosphorus mononitride	pn
219	PN^-	phosphorus nitride anion	pn-
220	PN⁺	phosphorus nitride cation	pn+
221	P₂^-	phosphorus diatomic anion	p2-
222	P₂⁺	phosphorus diatomic cation	p2+
223	AsN	Arsenic mononitride	asn
224	AsP	Arsenic monophosphide	asp
225	SbN	Antimony nitride	sbn
226	As₂	Arsenic diatomic	as2
227	HNB	hydrogen nitrogen boron	hnb
228	HNC	hydrogen isocyanide	hnc
229	HCN^-	Hydrogen cyanide anion	hcn-
230	HCP	Phosphaethyne	hcp
231	HCP⁺	Phosphaethyne cation	hcp+
232	NNH	Dinitrogen monohydride	nnh
233	HPO	Hydrogen phosphorus oxide	hpo
234	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
235	CNH₂	Aminomethylidyne radical	cnh2
236	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
237	H₂CN	Dihydrogen cyanide radical	h2cn
238	H₂CN⁺	hydrocyanonium cation	h2cn+
239	HCNH	methyleneazane	hcnh
240	HCNH⁺	N-protonated HCN	hcnh+
241	H₂NN	Isodiazene	h2nn
242	CH₂PH	Phosphaethene	ch3p
243	P₂H₄	Diphosphine	p2h4
244	CH₃PH₂	Methyl phosphine	ch3ph2
245	CH₃NH₃⁺	protonated methylamine	ch3nh3+
246	LiO^-	lithium oxide anion	lio-
247	LiO⁺	lithium oxide cation	lio+
248	NaO^-	sodium oxide anion	nao-
249	NaO⁺	sodium oxide cation	nao+
250	KO	Potassium monoxide	ko
251	KO⁺	Potassium monoxide cation	ko+
252	CuO	Copper Monoxide	cuo
253	LiSe	Lithium monoselenide	lise
254	BeO	beryllium oxide	beo
255	BeO^-	Beryllium monoxide anion	beo-
256	BeO⁺	Beryllium monoxide cation	beo+
257	BeS	beryllium sulfide	bes
258	MgO	magnesium oxide	mgo
259	MgO^-	magnesium oxide anion	mgo-
260	MgO⁺	magnesium oxide cation	mgo+
261	MgS	magnesium sulfide	mgs
262	MgS^-	magnesium sulfide anion	mgs-
263	MgS⁺	magnesium sulfide cation	mgs+
264	ZnO	zinc monoxide	zno
265	ZnS	Zinc sulfide	zns
266	BeS^-	Beryllium monosulfide anion	bes-
267	BeS⁺	Beryllium monosulfide cation	bes+
268	BO^-	boron monoxide anion	bo-
269	AlO	Aluminum monoxide	alo
270	AlO^-	Aluminum monoxide anion	alo-
271	AlO⁺	aluminum monoxide cation	alo+
272	BS	boron sulfide	bs
273	BS^-	boron monosulfide anion	bs-
274	BS⁺	boron monosulfide cation	bs+
275	AlS	Aluminum sulfide	als
276	AlS^-	aluminum monosulfide anion	als-
277	AlS⁺	aluminum monosulfide cation	als+
278	GaO	Gallium monoxide	gao
279	GaS	Gallium monosulfide	gas
280	BO⁺	boron monoxide cation	bo+
281	CS	carbon monosulfide	cs
282	CS^-	carbon monosulfide anion	cs-
283	CS⁺	carbon monosulfide cation	cs+
284	SiO	Silicon monoxide	sio
285	SiO^-	silicon monoxide anion	sio-
286	SiO⁺	silicon monoxide cation	sio+
287	SiS	silicon monosulfide	sis
288	SiS^-	silicon monosulfide anion	sis-
289	SiS⁺	silicon monosulfide cation	sis+
290	CSe	Carbon monoselenide	cse
291	CSe^-	Carbon monoselenide anion	cse-
292	CSe⁺	Carbon monoselenide cation	cse+
293	GeSe	Germanium monoselenide	gese
294	NS^-	nitrogen sulfide anion	ns-
295	NS⁺	nitrogen sulfide cation	ns+
296	PO^-	phosphorus monoxide anion	po-
297	PO⁺	phosphorus monoxide cation	po+
298	PS^-	phosphorus monosulfide anion	ps-
299	PS⁺	phosphorus monosulfide cation	ps+
300	O₂^--	dioxygen dianion	o2--
301	SO^-	sulfur monoxide anion	so-
302	S₂^-	sulfur diatomic anion	s2-
303	S₂⁺	sulfur diatomic cation	s2+
304	SeO^-	selenium monoxide anion	seo-
305	SeO⁺	selenium monoxide cation	seo+
306	SeS	Selenium monosulfide	ses
307	SeS^-	selenium monosulfide anion	ses-
308	SeS⁺	selenium monosulfide cation	ses+
309	TeO	Tellurium monoxide	teo
310	Se₂	Selenium diatomic	se2
311	Se₂^-	selenium diatomic anion	se2-
312	Se₂⁺	selenium diatomic cation	se2+
313	Te₂	Tellurium diatomic	te2
314	NaOH	sodium hydroxide	naoh
315	KOH	Potassium hydroxide	koh
316	MgOH	magnesium hydroxide	mgoh
317	CaOH	Calcium monohydroxide	caoh
318	HBS	hydrogen boron sulfide	hbs
319	HCO	Formyl radical	hco
320	HCO⁺	Formyl cation	hco+
321	HCS	Thioformyl radical	hcs
322	HCS^-	Thioformyl anion	hcs-
323	HCS⁺	Thioformyl cation	hcs+
324	HNO	Nitrosyl hydride	hno
325	HNO^-	Nitrosyl hydride anion	hno-
326	HNS	Sulfur imide	hns
327	HNS^-	Sulfur imide anion	hns-
328	HO₂^-	Hydroperoxy anion	ho2-
329	HS₂	Thiosulfeno radical	hs2
330	HOCH	hydroxycarbene	hoch
331	H₂CSe	Selenoformaldehyde	h2cse
332	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
333	H₂Se₂	hydrogen diselenide	h2se2
334	CH₃O	Methoxy radical	ch3o
335	CH₃S	thiomethoxy	ch3s
336	NH₃O	Ammonia Oxide	nh3o
337	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
338	CH₃SeH	Methane selenol	ch3seh
339	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
340	H₂ONH₃	Water Ammonia Dimer	h2onh3
341	LiCl^-	lithium chloride anion	licl-
342	LiCl⁺	lithium chloride cation	licl+
343	NaF^-	sodium fluoride anion	naf-
344	KF	Potassium Fluoride	kf
345	NaCl^-	sodium chloride anion	nacl-
346	NaCl⁺	sodium chloride cation	nacl+
347	KCl	Potassium Chloride	kcl
348	CuF	Copper monofluoride	cuf
349	LiBr^-	lithium bromide anion	libr-
350	LiBr⁺	lithium bromide cation	libr+
351	CuCl	Copper monochloride	cucl
352	NaBr	Sodium Bromide	nabr
353	NaBr^-	sodium bromide anion	nabr-
354	NaBr⁺	sodium bromide cation	nabr+
355	KBr	Potassium Bromide	kbr
356	LiI	Lithium Iodide	lii
357	NaI	Sodium Iodide	nai
358	KI	Potassium Iodide	ki
359	LiF^-	lithium fluoride anion	lif-
360	BeF	Beryllium monofluoride	bef
361	BeF^-	Beryllium monofluoride anion	bef-
362	BeF⁺	Beryllium monofluoride cation	bef+
363	BeCl	beryllium monochloride	becl
364	MgF	Magnesium monofluoride	mgf
365	MgF^-	magnesium fluoride anion	mgf-
366	CaF	Calcium monofluoride	caf
367	MgCl	magnesium monochloride	mgcl
368	MgCl^-	magnesium monochloride anion	mgcl-
369	MgCl⁺	magnesium monochloride cation	mgcl+
370	CaCl	calcium monochloride	cacl
371	ZnF^-	Zinc monofluoride anion	znf-
372	ZnF⁺	Zinc monofluoride cation	znf+
373	ZnCl	Zinc monochloride	zncl
374	BeCl^-	beryllium monochloride anion	becl-
375	BeCl⁺	beryllium monochloride cation	becl+
376	BF^-	Boron monofluoride anion	bf-
377	BF⁺	Boron monofluoride cation	bf+
378	AlF	Aluminum monofluoride	alf
379	AlF^-	Aluminum monofluoride anion	alf-
380	AlF⁺	Aluminum monofluoride cation	alf+
381	BCl	boron monochloride	bcl
382	BCl^-	boron monochloride anion	bcl-
383	BCl⁺	boron monochloride cation	bcl+
384	AlCl^-	aluminum monochloride anion	alcl-
385	AlCl⁺	aluminum monochloride cation	alcl+
386	BBr	Boron monobromide	bbr
387	GaF	Gallium monofluoride	gaf
388	GaCl	Gallium monochloride	gacl
389	AlI	Aluminum monoiodide	ali
390	GaBr	Gallium monobromide	gabr
391	CF^-	carbon monofluoride anion	cf-
392	CF⁺	carbon monofluoride cation	cf+
393	CCl	carbon monochloride	ccl
394	CCl^-	carbon monochloride anion	ccl-
395	CCl⁺	carbon monochloride cation	ccl+
396	SiF^-	silicon monofluoride anion	sif-
397	SiCl	Clorosilylidyne	sicl
398	SiCl^-	silicon monochloride anion	sicl-
399	SiCl⁺	silicon monochloride cation	sicl+
400	GeF	Germanium monofluoride	gef
401	GeCl	Germanium monochloride	gecl
402	NF	nitrogen fluoride	nf
403	NF^-	nitrogen monofluorine anion	nf-
404	NF⁺	nitrogen monofluoirde cation	nf+
405	NCl^-	nitrogen monochloride anion	ncl-
406	NCl⁺	nitrogen monochloride cation	ncl+
407	PF	phosphorus monofluoride	pf
408	PF^-	phosphorus monofluoride anion	pf-
409	PF⁺	phosphorus monofluoride cation	pf+
410	PCl	phosphorus chloride	pcl
411	PCl^-	phosphorus monochloride anion	pcl-
412	PCl⁺	phosphorus monochloride cation	pcl+
413	NBr	nitrogen monobromide	nbr
414	SbF	Antimony monofluoride	sbf
415	SbCl	Antimony monochloride	sbcl
416	FO^-	flourine oxide anion	fo-
417	FO⁺	fluorine monoxide cation	fo+
418	ClO	Monochlorine monoxide	clo
419	ClO^-	chlorine monoxide anion	clo-
420	ClO⁺	chlorine monoxide cation	clo+
421	SF^-	sulfur monofluoride anion	sf-
422	SF⁺	sulfur monofluoride cation	sf+
423	SCl^-	sulfur monochloride anion	scl-
424	SCl⁺	sulfur monochloride cation	scl+
425	BrO^-	Bromine monoxide anion	bro-
426	BrO⁺	Bromine monoxide cation	bro+
427	SBr	Sulfur monobromide radical	sbr
428	SBr⁺	Sulfur monobromide cation	sbr+
429	IO	Iodine monoxide	io
430	SeBr	Selenium monobromide	sebr
431	ClF^-	clorine monofluoride anion	clf-
432	BrF^-	bromine fluoride anion	brf-
433	BrF⁺	bromine fluoride cation	brf+
434	BrCl^-	bromine chloride anion	brcl-
435	BrCl⁺	bromine chloride cation	brcl+
436	IF	Iodine monofluoride	if
437	ICl	Iodine monochloride	icl
438	IBr	Iodine monobromide	ibr
439	I₂	Iodine diatomic	i2
440	I₂⁺	Iodine diatomic cation	i2+
441	HCCl	Chloromethylene	hccl
442	HSiF	fluorosilylene	hsif
443	HSiCl	Chlorosilylene	hsicl
444	HSiBr	monobromosilylene	hsibr
445	CHBr	bromomethylene	chbr
446	HOF	Hypofluorous acid	hfo
447	DOCl	Hypochlorous acid-d	docl
448	HOBr	Hypobromous acid	hobr
449	HOBr⁺	Hypobromous acid cation	hobr+
450	HOI	Hypoiodous acid	hoi
451	FHF	Hydrogen difluoride	fhf
452	FHF^-	Hydrogen difluoride anion	fhf-
453	NH₂F	monofluoroamine	nh2f
454	H₂F₂	Hydrogen fluoride dimer	h2f2
455	CD₃F	methylfluoride-d3	cd3f
456	CD₃Cl	methyl chloride d3	cd3cl
457	SiH₃F	monofluorosilane	sih3f
458	GeH₃F	monofluorogermane	geh3f
459	GeH₃Cl	monochlorogermane	geh3cl
460	CH₃I	methyl iodide	ch3i
461	SiH₃I	Silyl Iodide	sih3i
462	Ne₂	Neon diatomic	ne2
463	C₃⁺	carbon trimer cation	c3+
464	SiC₂	Silicon dicarbide	sic2
465	C₃H₃	Propargyl radical	propargyl
466	C₃H₃^-	Propargyl anion	c3h3-
467	C₃H₃⁺	cyclopropenyl cation	cpr+
468	C₃H₃⁺	Propargyl cation	c3h3+
469	CH₂CCH₂	allene	allene
470	C₃H₅⁺	Allyl cation	allyl+
471	CH₃CHCH	1-propenyl radical	ch3chch
472	Zn(CH₃)₂	dimethyl zinc	dmz
473	SiH₂(CH₃)₂	dimethylsilane	dms
474	KCN	Potassium cyanide	kcn
475	CuCN	Copper cyanide	cucn
476	AlCN	Aluminum monocyanide	alcn
477	AlNC	Aluminum isocyanide	alnc
478	CNN	Diazocarbene	cnn
479	N₃^-	azide anion	n3-
480	HCNN	diazomethyl radical	hcnn
481	HN₃	hydrogen azide	hn3
482	CH₂N₂	diazirine	ch2n2
483	CH₂NN	diazomethane	ch2nn
484	CH₃CN⁺	Acetonitrile cation	ch3cn+
485	CH₃NC	methyl isocyanide	ch3nc
486	CH₃CHN	methylmethaniminyl radical	ch3chn
487	NHCHNH₂	aminomethanimine	cn2h4
488	C₂H₅N	Aziridine	c2h5n
489	CH₂CHNH₂	aminoethene	aminoethene
490	CH₂NCH₃	N-methylmethanimine	nmm
491	CH₃CHNH	ethanimine	ethanimine
492	NH₂BHNH₂	diaminoborane	nh2bhnh2
493	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
494	CH₃NHCH₃	Dimethylamine	ch3nhch3
495	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
496	Li₂O⁺	dilithium oxide cation	li2o+
497	LiO₂	Lithium dioxide	lio2
498	CNO^-	fulminate	cno-
499	NCO^-	cyanate	nco-
500	SCN	thiocyanato radical	scn

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Li⁺

Lithium atom cation

li+

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

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

Gallium atom

Ga^-

Gallium atom anion

ga-

Ga⁺

Gallium atom cation

ga+

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

GaH

Gallium monohydride

gah

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Germanium atom

Ge^-

Germanium anion

ge-

Ge⁺

Germanium cation

ge+

Tin atom

Sn⁺

Tin cation

sn+

Methylidyne

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

SiH₃^-

Silyl anion

sih3-

GeH₃

Germyl radical

geh3

GeH₃⁺

germyl cation

geh3+

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

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

ash

100

AsH⁺

Arsenic monohydride cation

ash+

101

SbH

Antimony monohydride

sbh

102

ND₂

Amidogen-d2

nd2

103

NH₂^-

amino anion

nh2-

104

PH₂

Phosphino radical

ph2

105

PH₂^-

Phosphino anion

ph2-

106

PH₂⁺

Phosphino cation

ph2+

107

AsH₂

Arsenic dihydride

ash2

108

AsH₂⁺

Arsenic dihydride cation

ash2+

109

ND₃

Ammonia-d3

nd3

110

AsH₃⁺

Arsine cation

ash3+

111

SbH₃

Stibine

sbh3

112

AsH₄⁺

Arsonium

ash4+

113

O^-

Oxygen atom anion

114

Chromium atom

115

Tellurium atom

116

Te⁺

Tellurium atom cation

te+

117

Hydroxyl-d

118

Mercapto-d

119

TeH

Telluryl radical

teh

120

D₂O

Deuterium oxide

d2o

121

D₂S

Hydrogen sulfide-d2

d2s

122

H₂S^-

Hydrogen sulfide anion

h2s-

123

H₂Te

Hydrogen Telluride

h2te

124

Manganese atom

125

Iodine atom

iodine

126

I^-

Iodine atom anion

iodine-

127

I⁺

Iodine atom cation

iodine+

128

Hydrofluoric acid-d

129

HF^-

hydrogen fluoride anion

hf-

130

HF⁺

hydrogen fluoride cation

hf+

131

DCl

Hydrochloric acid-d

dcl

132

HCl^-

hydrogen chloride anion

hcl-

133

Hydrogen iodide

134

HI⁺

Hydrogen iodide cation

hi+

135

H₂F⁺

dihydrogen fluoride cation

h2f+

136

H₂I⁺

Iodonium

h2i+

137

Ne^-

Neon atom anion

ne-

138

Ar^-

Argon atom anion

ar-

139

Ar⁺

Argon atom cation

ar+

140

Iron atom

141

Xenon atom

142

NeH⁺

neon hydrogen cation

neh+

143

XeH⁺

Xenon, protonated

xeh+

144

Cobalt atom

cobalt

145

Nickel atom

146

Li₂

Lithium diatomic

li2

147

Li₂^-

lithium diatomic anion

li2-

148

Li₂⁺

lithium diatomic cation

li2+

149

NaLi

lithium sodium

lina

150

NaLi^-

lithium sodium anion

lina-

151

NaLi⁺

lithium sodium cation

lina+

152

LiK

Lithium Potassium

lik

153

NaK

Sodium Potassium

nak

154

NaK⁺

Sodium Potassium diatomic cation

nak+

155

K₂

Potassium diatomic

156

Cu₂

Copper diatomic

cu2

157

LiBe

Lithium Beryllium

libe

158

LiMg

Lithium magnesium

limg

159

NaBe

Sodium Beryllium

nabe

160

NaMg

Sodium Magnesium

namg

161

Be₂^-

Beryllium diatomic anion

be2-

162

Be₂⁺

Beryllium diatomic cation

be2+

163

Mg₂^-

magnesium diatomic anion

mg2-

164

Mg₂⁺

magnesium diatomic cation

mg2+

165

B₂^-

Boron diatomic anion

b2-

166

Al₂

Aluminum diatomic

al2

167

Al₂^-

aluminum diatomic anion

al2-

168

Al₂⁺

aluminum diatomic cation

al2+

169

BGa

Boron Gallium

bga

170

LiBH₄

Lithium borohydride

libh4

171

Al₂H₆

dialane

al2h6

172

LiC

Lithium Carbide

lic

173

boron monocarbide

174

BC^-

boron monocarbide anion

bc-

175

BC⁺

boron monocarbide cation

bc+

176

C₂^-

carbon diatomic anion

c2-

177

SiC^-

silicon monocarbide anion

sic-

178

SiC⁺

silicon monocarbide cation

sic+

179

Si₂

Silicon diatomic

si2

180

Si₂^-

silcon diatomic anion

si2-

181

Si₂⁺

silcon diatomic cation

si2+

182

GeC

Germanium monocarbide

gec

183

Ge₂

Germanium diatomic

ge2

184

C₂H⁺

Ethynyl cation

c2h+

185

ZnCH₂

Zinc methylene

znch2

186

CCH₂

vinylidene

187

Si₂H₂

disilyne

si2h2

188

CuCH₃

monomethyl copper

cuch3

189

ZnCH₃

Zinc monomethyl

znch3

190

CH₃CH

methylmethylene

ch3ch

191

CH₂SiH₂

silaethylene

ch2sih2

192

C₂H₅^-

Ethyl anion

c2h5-

193

C₂H₅⁺

Ethyl cation

c2h5+

194

C₂H₆⁺

ethane cation

c2h6+

195

CH₃SiH₃

methyl silane

ch3sih3

196

GeH₃CH₃

methyl germane

geh3ch3

197

C₂H₇⁺

Ethane, protonated

c2h7+

198

LiN

Lithium Nitride

lin

199

LiN⁺

Lithium Nitride cation

lin+

200

BeN

Beryllium mononitride

ben

201

BeN^-

Beryllium mononitride anion

ben-

202

BN^-

boron nitride anion

bn-

203

AlN^-

aluminum mononitride anion

aln-

204

AlN⁺

aluminum mononitride cation

aln+

205

GaN

Gallium mononitride

gan

206

BN⁺

boron nitride cation

bn+

207

AlN

Aluminum nitride

aln

208

CN⁺

Cyano cation

cn+

209

Carbon monophosphide

210

CP^-

carbon monophosphide anion

cp-

211

CP⁺

carbon monophosphide cation

cp+

212

SiN

Silicon nitride

sin

213

SiN^-

silicon mononitride anion

sin-

214

SiN⁺

silicon mononitride cation

sin+

215

SiP^-

Silicon monophosphide anion

sip-

216

SiP⁺

Silicon monophosphide cation

sip+

217

TiN

Titanium mononitride

tin

218

Phosphorus mononitride

219

PN^-

phosphorus nitride anion

pn-

220

PN⁺

phosphorus nitride cation

pn+

221

P₂^-

phosphorus diatomic anion

p2-

222

P₂⁺

phosphorus diatomic cation

p2+

223

AsN

Arsenic mononitride

asn

224

AsP

Arsenic monophosphide

asp

225

SbN

Antimony nitride

sbn

226

As₂

Arsenic diatomic

as2

227

HNB

hydrogen nitrogen boron

hnb

228

HNC

hydrogen isocyanide

hnc

229

HCN^-

Hydrogen cyanide anion

hcn-

230

HCP

Phosphaethyne

hcp

231

HCP⁺

Phosphaethyne cation

hcp+

232

NNH

Dinitrogen monohydride

nnh

233

HPO

Hydrogen phosphorus oxide

hpo

234

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

235

CNH₂

Aminomethylidyne radical

cnh2

236

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

237

H₂CN

Dihydrogen cyanide radical

h2cn

238

H₂CN⁺

hydrocyanonium cation

h2cn+

239

HCNH

methyleneazane

hcnh

240

HCNH⁺

N-protonated HCN

hcnh+

241

H₂NN

Isodiazene

h2nn

242

CH₂PH

Phosphaethene

ch3p

243

P₂H₄

Diphosphine

p2h4

244

CH₃PH₂

Methyl phosphine

ch3ph2

245

CH₃NH₃⁺

protonated methylamine

ch3nh3+

246

LiO^-

lithium oxide anion

lio-

247

LiO⁺

lithium oxide cation

lio+

248

NaO^-

sodium oxide anion

nao-

249

NaO⁺

sodium oxide cation

nao+

250

Potassium monoxide

251

KO⁺

Potassium monoxide cation

ko+

252

CuO

Copper Monoxide

cuo

253

LiSe

Lithium monoselenide

lise

254

BeO

beryllium oxide

beo

255

BeO^-

Beryllium monoxide anion

beo-

256

BeO⁺

Beryllium monoxide cation

beo+

257

BeS

beryllium sulfide

bes

258

MgO

magnesium oxide

mgo

259

MgO^-

magnesium oxide anion

mgo-

260

MgO⁺

magnesium oxide cation

mgo+

261

MgS

magnesium sulfide

mgs

262

MgS^-

magnesium sulfide anion

mgs-

263

MgS⁺

magnesium sulfide cation

mgs+

264

ZnO

zinc monoxide

zno

265

ZnS

Zinc sulfide

zns

266

BeS^-

Beryllium monosulfide anion

bes-

267

BeS⁺

Beryllium monosulfide cation

bes+

268

BO^-

boron monoxide anion

bo-

269

AlO

Aluminum monoxide

alo

270

AlO^-

Aluminum monoxide anion

alo-

271

AlO⁺

aluminum monoxide cation

alo+

272

boron sulfide

273

BS^-

boron monosulfide anion

bs-

274

BS⁺

boron monosulfide cation

bs+

275

AlS

Aluminum sulfide

als

276

AlS^-

aluminum monosulfide anion

als-

277

AlS⁺

aluminum monosulfide cation

als+

278

GaO

Gallium monoxide

gao

279

GaS

Gallium monosulfide

gas

280

BO⁺

boron monoxide cation

bo+

281

carbon monosulfide

282

CS^-

carbon monosulfide anion

cs-

283

CS⁺

carbon monosulfide cation

cs+

284

SiO

Silicon monoxide

sio

285

SiO^-

silicon monoxide anion

sio-

286

SiO⁺

silicon monoxide cation

sio+

287

SiS

silicon monosulfide

sis

288

SiS^-

silicon monosulfide anion

sis-

289

SiS⁺

silicon monosulfide cation

sis+

290

CSe

Carbon monoselenide

cse

291

CSe^-

Carbon monoselenide anion

cse-

292

CSe⁺

Carbon monoselenide cation

cse+

293

GeSe

Germanium monoselenide

gese

294

NS^-

nitrogen sulfide anion

ns-

295

NS⁺

nitrogen sulfide cation

ns+

296

PO^-

phosphorus monoxide anion

po-

297

PO⁺

phosphorus monoxide cation

po+

298

PS^-

phosphorus monosulfide anion

ps-

299

PS⁺

phosphorus monosulfide cation

ps+

300

O₂^--

dioxygen dianion

o2--

301

SO^-

sulfur monoxide anion

so-

302

S₂^-

sulfur diatomic anion

s2-

303

S₂⁺

sulfur diatomic cation

s2+

304

SeO^-

selenium monoxide anion

seo-

305

SeO⁺

selenium monoxide cation

seo+

306

SeS

Selenium monosulfide

ses

307

SeS^-

selenium monosulfide anion

ses-

308

SeS⁺

selenium monosulfide cation

ses+

309

TeO

Tellurium monoxide

teo

310

Se₂

Selenium diatomic

se2

311

Se₂^-

selenium diatomic anion

se2-

312

Se₂⁺

selenium diatomic cation

se2+

313

Te₂

Tellurium diatomic

te2

314

NaOH

sodium hydroxide

naoh

315

KOH

Potassium hydroxide

koh

316

MgOH

magnesium hydroxide

mgoh

317

CaOH

Calcium monohydroxide

caoh

318

HBS

hydrogen boron sulfide

hbs

319

HCO

Formyl radical

hco

320

HCO⁺

Formyl cation

hco+

321

HCS

Thioformyl radical

hcs

322

HCS^-

Thioformyl anion

hcs-

323

HCS⁺

Thioformyl cation

hcs+

324

HNO

Nitrosyl hydride

hno

325

HNO^-

Nitrosyl hydride anion

hno-

326

HNS

Sulfur imide

hns

327

HNS^-

Sulfur imide anion

hns-

328

HO₂^-

Hydroperoxy anion

ho2-

329

HS₂

Thiosulfeno radical

hs2

330

HOCH

hydroxycarbene

hoch

331

H₂CSe

Selenoformaldehyde

h2cse

332

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

333

H₂Se₂

hydrogen diselenide

h2se2

334

CH₃O

Methoxy radical

ch3o

335

CH₃S

thiomethoxy

ch3s

336

NH₃O

Ammonia Oxide

nh3o

337

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

338

CH₃SeH

Methane selenol

ch3seh

339

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

340

H₂ONH₃

Water Ammonia Dimer

h2onh3

341

LiCl^-

lithium chloride anion

licl-

342

LiCl⁺

lithium chloride cation

licl+

343

NaF^-

sodium fluoride anion

naf-

344

Potassium Fluoride

345

NaCl^-

sodium chloride anion

nacl-

346

NaCl⁺

sodium chloride cation

nacl+

347

KCl

Potassium Chloride

kcl

348

CuF

Copper monofluoride

cuf

349

LiBr^-

lithium bromide anion

libr-

350

LiBr⁺

lithium bromide cation

libr+

351

CuCl

Copper monochloride

cucl

352

NaBr

Sodium Bromide

nabr

353

NaBr^-

sodium bromide anion

nabr-

354

NaBr⁺

sodium bromide cation

nabr+

355

KBr

Potassium Bromide

kbr

356

LiI

Lithium Iodide

lii

357

NaI

Sodium Iodide

nai

358

Potassium Iodide

359

LiF^-

lithium fluoride anion

lif-

360

BeF

Beryllium monofluoride

bef

361

BeF^-

Beryllium monofluoride anion

bef-

362

BeF⁺

Beryllium monofluoride cation

bef+

363

BeCl

beryllium monochloride

becl

364

MgF

Magnesium monofluoride

mgf

365

MgF^-

magnesium fluoride anion

mgf-

366

CaF

Calcium monofluoride

caf

367

MgCl

magnesium monochloride

mgcl

368

MgCl^-

magnesium monochloride anion

mgcl-

369

MgCl⁺

magnesium monochloride cation

mgcl+

370

CaCl

calcium monochloride

cacl

371

ZnF^-

Zinc monofluoride anion

znf-

372

ZnF⁺

Zinc monofluoride cation

znf+

373

ZnCl

Zinc monochloride

zncl

374

BeCl^-

beryllium monochloride anion

becl-

375

BeCl⁺

beryllium monochloride cation

becl+

376

BF^-

Boron monofluoride anion

bf-

377

BF⁺

Boron monofluoride cation

bf+

378

AlF

Aluminum monofluoride

alf

379

AlF^-

Aluminum monofluoride anion

alf-

380

AlF⁺

Aluminum monofluoride cation

alf+

381

BCl

boron monochloride

bcl

382

BCl^-

boron monochloride anion

bcl-

383

BCl⁺

boron monochloride cation

bcl+

384

AlCl^-

aluminum monochloride anion

alcl-

385

AlCl⁺

aluminum monochloride cation

alcl+

386

BBr

Boron monobromide

bbr

387

GaF

Gallium monofluoride

gaf

388

GaCl

Gallium monochloride

gacl

389

AlI

Aluminum monoiodide

ali

390

GaBr

Gallium monobromide

gabr

391

CF^-

carbon monofluoride anion

cf-

392

CF⁺

carbon monofluoride cation

cf+

393

CCl

carbon monochloride

ccl

394

CCl^-

carbon monochloride anion

ccl-

395

CCl⁺

carbon monochloride cation

ccl+

396

SiF^-

silicon monofluoride anion

sif-

397

SiCl

Clorosilylidyne

sicl

398

SiCl^-

silicon monochloride anion

sicl-

399

SiCl⁺

silicon monochloride cation

sicl+

400

GeF

Germanium monofluoride

gef

401

GeCl

Germanium monochloride

gecl

402

nitrogen fluoride

403

NF^-

nitrogen monofluorine anion

nf-

404

NF⁺

nitrogen monofluoirde cation

nf+

405

NCl^-

nitrogen monochloride anion

ncl-

406

NCl⁺

nitrogen monochloride cation

ncl+

407

phosphorus monofluoride

408

PF^-

phosphorus monofluoride anion

pf-

409

PF⁺

phosphorus monofluoride cation

pf+

410

PCl

phosphorus chloride

pcl

411

PCl^-

phosphorus monochloride anion

pcl-

412

PCl⁺

phosphorus monochloride cation

pcl+

413

NBr

nitrogen monobromide

nbr

414

SbF

Antimony monofluoride

sbf

415

SbCl

Antimony monochloride

sbcl

416

FO^-

flourine oxide anion

fo-

417

FO⁺

fluorine monoxide cation

fo+

418

ClO

Monochlorine monoxide

clo

419

ClO^-

chlorine monoxide anion

clo-

420

ClO⁺

chlorine monoxide cation

clo+

421

SF^-

sulfur monofluoride anion

sf-

422

SF⁺

sulfur monofluoride cation

sf+

423

SCl^-

sulfur monochloride anion

scl-

424

SCl⁺

sulfur monochloride cation

scl+

425

BrO^-

Bromine monoxide anion

bro-

426

BrO⁺

Bromine monoxide cation

bro+

427

SBr

Sulfur monobromide radical

sbr

428

SBr⁺

Sulfur monobromide cation

sbr+

429

Iodine monoxide

430

SeBr

Selenium monobromide

sebr

431

ClF^-

clorine monofluoride anion

clf-

432

BrF^-

bromine fluoride anion

brf-

433

BrF⁺

bromine fluoride cation

brf+

434

BrCl^-

bromine chloride anion

brcl-

435

BrCl⁺

bromine chloride cation

brcl+

436

Iodine monofluoride

437

ICl

Iodine monochloride

icl

438

IBr

Iodine monobromide

ibr

439

I₂

Iodine diatomic

440

I₂⁺

Iodine diatomic cation

i2+

441

HCCl

Chloromethylene

hccl

442

HSiF

fluorosilylene

hsif

443

HSiCl

Chlorosilylene

hsicl

444

HSiBr

monobromosilylene

hsibr

445

CHBr

bromomethylene

chbr

446

HOF

Hypofluorous acid

hfo

447

DOCl

Hypochlorous acid-d

docl

448

HOBr

Hypobromous acid

hobr

449

HOBr⁺

Hypobromous acid cation

hobr+

450

HOI

Hypoiodous acid

hoi

451

FHF

Hydrogen difluoride

fhf

452

FHF^-

Hydrogen difluoride anion

fhf-

453

NH₂F

monofluoroamine

nh2f

454

H₂F₂

Hydrogen fluoride dimer

h2f2

455

CD₃F

methylfluoride-d3

cd3f

456

CD₃Cl

methyl chloride d3

cd3cl

457

SiH₃F

monofluorosilane

sih3f

458

GeH₃F

monofluorogermane

geh3f

459

GeH₃Cl

monochlorogermane

geh3cl

460

CH₃I

methyl iodide

ch3i

461

SiH₃I

Silyl Iodide

sih3i

462

Ne₂

Neon diatomic

ne2

463

C₃⁺

carbon trimer cation

c3+

464

SiC₂

Silicon dicarbide

sic2

465

C₃H₃

Propargyl radical

propargyl

466

C₃H₃^-

Propargyl anion

c3h3-

467

C₃H₃⁺

cyclopropenyl cation

cpr+

468

C₃H₃⁺

Propargyl cation

c3h3+

469

CH₂CCH₂

allene

470

C₃H₅⁺

Allyl cation

allyl+

471

CH₃CHCH

1-propenyl radical

ch3chch

472

Zn(CH₃)₂

dimethyl zinc

dmz

473

SiH₂(CH₃)₂

dimethylsilane

dms

474

KCN

Potassium cyanide

kcn

475

CuCN

Copper cyanide

cucn

476

AlCN

Aluminum monocyanide

alcn

477

AlNC

Aluminum isocyanide

alnc

478

CNN

Diazocarbene

cnn

479

N₃^-

azide anion

n3-

480

HCNN

diazomethyl radical

hcnn

481

HN₃

hydrogen azide

hn3

482

CH₂N₂

diazirine

ch2n2

483

CH₂NN

diazomethane

ch2nn

484

CH₃CN⁺

Acetonitrile cation

ch3cn+

485

CH₃NC

methyl isocyanide

ch3nc

486

CH₃CHN

methylmethaniminyl radical

ch3chn

487

NHCHNH₂

aminomethanimine

cn2h4

488

C₂H₅N

Aziridine

c2h5n

489

CH₂CHNH₂

aminoethene

490

CH₂NCH₃

N-methylmethanimine

nmm

491

CH₃CHNH

ethanimine

492

NH₂BHNH₂

diaminoborane

nh2bhnh2

493

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

494

CH₃NHCH₃

Dimethylamine

ch3nhch3

495

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

496

Li₂O⁺

dilithium oxide cation

li2o+

497

LiO₂

Lithium dioxide

lio2

498

CNO^-

fulminate

cno-

499

NCO^-

cyanate

nco-

500

SCN

thiocyanato radical

scn

501

SCN^-

thiocyanide anion

scn-

502

BO₂

Boron dioxide

bo2

503

BO₂^-

Boron dioxide anion

bo2-

504

BO₂⁺

Boron dioxide cation

bo2+

505

N₂O⁺

Nitrous oxide cation

n2o+

506

NNS

Nitrogen sulfide

nns

507

PPO

Phosphorus oxide phosphide

ppo

508

CO₂^-

Carbon dioxide anion

co2-

509

CO₂⁺

Carbon dioxide cation

co2+

510

OCS⁺

Carbonyl sulfide cation

cos+

511

SiO₂

silicon dioxide

sio2

512

CS₂^-

Carbon disulfide anion

cs2-

513

CS₂⁺

Carbon disulfide cation

cs2+

514

GeO₂

Germanium dioxide

geo2

515

GeS₂

Germanium disulfide

ges2

516

SCTe

Carbon sulfide Telluride

scte

517

NO₂^-

Nitrogen dioxide anion

no2-

518

PO₂

Phosphorus dioxide

po2

519

PO₂^-

Phosphorus dioxide anion

po2-

520

PO₂⁺

Phosphorus dioxide cation

po2+

521

AsO₂

Aresenic dioxide

aso2

522

O₃^-

Ozone anion

o3-

523

O₃⁺

Ozone cation

o3+

524

SO₂^-

Sulfur dioxide anion

so2-

525

SO₂⁺

Sulfur dioxide cation

so2+

526

SSO

Disulfur monoxide

sso

527

S₃^-

Sulfur trimer anion

s3-

528

TeO₂

Tellurium Dioxide

teo2

529

CS₂H⁺

Carbon disulfide, protonated

cs2h+

530

HNCO

Isocyanic acid

hnco

531

HOCN

cyanic acid

hocn

532

HCO₂^-

formate anion

hco2-

533

HNNO

nitrosoazane

hnno

534

HCOO

formate neutral radical

hcoo

535

HOCO⁺

Hydrocarboxyl cation

hoco+

536

HNO₂

Nitrous acid

hno2

537

HNO₂⁺

nitrous acid cation

hno2+

538

CH₂CO⁺

Ketene cation

ch2co+

539

HCCOH

ethynol

hccoh

540

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

541

CH₂O₂

Dioxirane

diox

542

H₂O₃

Hydrogen trioxide

h2o3

543

NaOCH₃

Sodium methoxide

naoch3

544

CH₂CHO

Vinyloxy radical

ch2cho

545

CH₃CO

Acetyl radical

ch3co

546

CH₃CO^-

Acetyl anion

ch3co-

547

CH₃CO⁺

acetyl cation

ch3co+

548

CHONH₂

formamide

549

CH₂OOH

CH2OOH radical

ch2ooh

550

CH₃OO

methylperoxy radical

ch3oo

551

CH₃OO^-

methylperoxy anion

ch3oo-

552

CH₃OO⁺

methylperoxy cation

ch3oo+

553

CH₂CHOH

ethenol

ch2choh

554

H₂CONH₂⁺

protonated formamide

h2conh2+

555

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

556

CH₂(OH)₂

methanediol

ch2o2h2

557

CH₃OOH

Methyl peroxide

ch3ooh

558

H₂OH₂CO

water formaldehyde dimer

h2oh2co

559

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

560

CH₃CH₂O

Ethoxy radical

ethoxy

561

CH₃OCH₂

methoxymethyl radical

ch3och2

562

CH₃CH₂OH

Ethanol

etoh

563

CH₃OCH₃

Dimethyl ether

meome

564

CH₃OHH₂O

methanol water dimer

ch3ohh2o

565

H₂OCH₃OH

water methanol dimer

h2och3oh

566

ZnF₂

Zinc difluoride

znf2

567

FCN

Cyanogen fluoride

fcn

568

ClCN

chlorocyanogen

clcn

569

ICN

Cyanogen iodide

icn

570

FBO

Boron monofluoride monoxide

fbo

571

BeF₂

Beryllium fluoride

bef2

572

MgF₂

Magnesium fluoride

mgf2

573

BeCl₂

Beryllium chloride

becl2

574

MgCl₂

Magnesium dichloride

mgcl2

575

CaCl₂

Calcium Chloride

cacl2

576

ZnCl₂

Zinc dichloride

zncl2

577

BeBr₂

Beryllium bromide

bebr2

578

CaF₂

Calcium difluoride

caf2

579

FNO

Nitrosyl fluoride

fno

580

ClNO

Nitrosyl chloride

clno

581

BrNO

Nitrosyl bromide

brno

582

INO

Nitrosyl iodide

ino

583

CF₂^-

Difluoromethylene anion

cf2-

584

CF₂⁺

Difluoromethylene cation

cf2+

585

SiF₂

Silicon difluoride

sif2

586

CCl₂

dichloromethylene

ccl2

587

CCl₂^-

dichloromethylene anion

ccl2-

588

CCl₂⁺

dichloromethylene cation

ccl2+

589

SiCl₂

Dichlorosilylene

sicl2

590

GeF₂

Germanium difluoride

gef2

591

GeCl₂

Germanium dichloride

gecl2

592

FOO

Dioxygen monofluoride radical

foo

593

FOO⁺

Fluorine dioxide cation

foo+

594

ClOO

chloroperoxy radical

cloo

595

ClOO⁺

chloroperoxy cation

cloo+

596

OClO

Chlorine dioxide

oclo

597

OClO⁺

Chlorine dioxide cation

oclo+

598

ClS₂

Sulfur chloride

cls2

599

NF₂

Difluoroamino radical

nf2

600

NF₂⁺

Difluoroamino cation

nf2+

601

PF₂⁺

Phosphorus difluoride cation

pf2+

602

F₂O

Difluorine monoxide

f2o

603

SF₂^-

sulfur difluoride anion

sf2-

604

SF₂⁺

sulfur difluoride cation

sf2+

605

Cl₂O

Dichlorine monoxide

cl2o

606

SeF₂

Selenium difluoride

sef2

607

BrOCl

Bromine hypochlorite

brocl

608

SeCl₂

Selenium Dichloride

secl2

609

SBr₂

Sulfur dibromide

sbr2

610

SeBr₂

Selenium dibromide

sebr2

611

BrOBr

Bromine oxide

brobr

612

F₃^-

trifluoride anion

f3-

613

Cl₃^-

trichloride anion

cl3-

614

Br₃^-

tribromide anion

br3-

615

I₃^-

triiodide

i3-

616

HCCF

Fluoroacetylene

hccf

617

HCCF⁺

fluoroacetylene cation

hccf+

618

HFCO

formyl fluoride

hfco

619

COHCl

Formyl chloride

cohcl

620

COHBr

Formyl bromide

cohbr

621

BHF₂

Difluoroborane

bhf2

622

BHCl₂

Borane, dichloro-

bhcl2

623

CHF₂

difluoromethyl radical

chf2

624

HOClO

Chlorous acid

hoclo

625

CH₂F₂

Methane, difluoro-

ch2f2

626

CH₂FCl

fluorochloromethane

ch2fcl

627

CH₂FI

fluoroiodomethane

ch2fi

628

CH₂ClI

chloroiodomethane

ch2cli

629

CH₂BrI

bromoiodomethane

ch2bri

630

CH₂I₂

Diiodomethane

ch2i2

631

CH₂CHF

Ethene, fluoro-

ch2chf

632

CH₂CHF⁺

fluoroethene cation

ch2chf+

633

C₂H₃Cl

Ethene, chloro-

ch2chcl

634

C₂H₃Br

vinyl bromide

c2h3br

635

C₂H₃I

Vinyl iodide

c2h3i

636

CH₃OCl

methyl hypochlorite

ch3ocl

637

C₂H₅F

fluoroethane

c2h5f

638

CH₃CH₂Cl

Ethyl chloride

c2h5cl

639

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

640

C₂H₅Br

Ethyl bromide

etbr

641

C₂H₅I

Ethyl iodide

c2h5i

642

KrF₂

Krypton difluoride

krf2

643

XeF₂

Xenon difluoride

xef2

644

C₄⁺

Carbon tetramer cation

c4+

645

C₂H₃CCH

1-Buten-3-yne

c2h3cch

646

C₄H₄

cyclobutadiene

cbd

647

H₂CCCCH₂

Butatriene

h2cccch2

648

C₄H₆

Cyclobutene

c822355

649

C₄H₆

Methylenecyclopropane

c6142730

650

CH₂CCHCH₃

1,2-Butadiene

butad12

651

CH₂CHCHCH₂

1,3-Butadiene

c106990

652

CH₃CCCH₃

2-Butyne

c503173

653

CH₃CHCHCH₂

methylallyl radical

c4h7

654

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

655

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

656

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

657

B(CH₃)₃

trimethylborane

bme3

658

Al(CH₃)₃

trimethyl aluminum

tma

659

C(CH₃)₃

Tert-butyl radical

tbutyl

660

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

661

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

662

CH₃CH(CH₃)CH₃

Isobutane

isobutane

663

SiH(CH₃)₃

trimethylsilane

trimsi

664

C₂N₂⁺

Cyanogen cation

c2n2+

665

P₄

Phosphorus tetramer

666

HCCCN

Cyanoacetylene

hcccn

667

C₃H₃N

acrylonitrile

ch2chcn

668

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

669

C₂H₅CN

ethyl cyanide

c2h5cn

670

CH₅N₃

Guanidine

guanidine

671

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

672

CH₆N₃⁺

guanidinium

ch6n3+

673

C₃H₇N

Cyclopropylamine

cpram

674

C₃H₇N

Azetidine

azet

675

C₂H₈N₂

Ethylenediamine

ethdiam

676

CH₃NHNHCH₃

dimethyl hydrazine

dmh

677

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

678

N(CH₃)₃

Trimethylamine

trimeam

679

As(CH₃)₃

trimethyl arsine

tmas

680

Li₂O₂

dilithium dioxide

li2o2

681

Na₂O₂

disodium dioxide

na2o2

682

K₂O₂

dipotassium dioxide

k2o2

683

B₂O₂

Diboron dioxide

b2o2

684

CO₃^--

carbonate

co3--

685

NO₃

Nitrogen trioxide

no3

686

NO₃⁺

nitrogen trioxide cation

no3+

687

SO₃^-

Sulfur trioxide anion

so3-

688

SO₃^--

Sulfate dianion

so3--

689

SO₃⁺

Sulfur trioxide cation

so3+

690

SeO₃

selenium trioxide

seo3

691

TeO₃

Tellurium trioxide

teo3

692

HCO₃^-

bicarbonate anion

hco3-

693

HNO₃

Nitric acid

hno3

694

HSO₃

Hydroxysulfonyl radical

hso3

695

C₂H₂CO

cyclopropenone

c2h2co

696

HCCCHO

2-propynal

hcccho

697

C₂H₂O₂

Ethanedial

c2h2o2

698

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

699

H₂CO₃

Carbonic acid

h2co3

700

H₂CS₃

thiocarbonic acid

h2cs3

701

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

702

C₂H₃NO

Nitrosoethylene

c2h3no

703

CH₃COO^-

acetate anion

ch3coo-

704

CH₃ONO

Methyl nitrite

ch3ono

705

H₃BO₃

Boric acid

h3bo3

706

H₃CO₃⁺

carbonic acid, protonated

h3co3+

707

C₃H₄O

2-Propyn-1-ol

c107197

708

C₃H₄O

allenol

c9000071

709

C₃H₄O

Cyclopropanone

cpone

710

C₃H₄O

Methylketene

c6004440

711

CH₂CHCHO

Acrolein

c3h4o

712

NH₂CONH₂⁺

Urea cation

urea+

713

NH₂CSNH₂

Thiourea

thiourea

714

C₂H₄O₂

1,3-dioxetane

c2h4o2

715

CH₃COOH

Acetic acid

ch3cooh

716

CH₃OCHO

methyl formate

ch3ocho

717

CHOCH₂OH

hydroxy acetaldehyde

haa

718

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

719

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

720

HCOOHH₂O

Formic acid water dimer

hcoohh2o

721

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

722

CH₃CONH₂

Acetamide

acetamide

723

C₂H₅OO

ethylperoxy radical

c2h5oo

724

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

725

C₃H₆O

Propylene oxide

prox

726

CH₃COCH₃

Acetone

acetone

727

CH₃COCH₃^-

acetone anion

ch3coch3-

728

C₃H₆S

Thietane

thietane

729

C₃H₆S

Thiirane, methyl-

methiirane

730

CH₃CSCH₃

Thioacetone

ch3csch3

731

C₂H₆O₂

1,2-Ethanediol

ethdiol

732

CH₃OOCH₃

dimethylperoxide

dmp

733

CH₃SOCH₃

Dimethyl sulfoxide

dmso

734

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

735

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

736

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

737

C₃H₇OH

1-Propanol

proh

738

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

739

C₃H₇SH

1-Propanethiol

prsh

740

CH₃CHSHCH₃

2-Propanethiol

isoprsh

741

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

742

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

743

Na₂F₂

Sodium Fluoride Dimer

na2f2

744

Na₂Cl₂

Disodium dichloride

na2cl2

745

C₂F₂

difluoroacetylene

c2f2

746

C₂Cl₂

dichloroacetylene

c2cl2

747

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

748

ClNO₂

Nitryl chloride

clno2

749

BrONO

Bromine nitrite

brono

750

N₂F₂

(Z)-Difluorodiazene

n2f2_z

751

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

752

CF₂O

Carbonic difluoride

f2co

753

COFCl

Carbonic chloride fluoride

cofcl

754

CCl₂O

Phosgene

cl2co

755

Cl₂CS

Thiophosgene

cl2cs

756

COBr₂

Carbonic dibromide

cobr2

757

BF₃^-

Borane, trifluoro- anion

bf3-

758

BClF₂

Chlorodifluoroborane

bclf2

759

AlF₂Cl

Aluminum chloride difluoride

alclf2

760

AlFCl₂

Aluminum dichloride fluoride

alcl2f

761

GaF₃

Gallium trifluoride

gaf3

762

AlCl₃

Aluminum trichloride

alcl3

763

GaCl₃

Gallium trichloride

gacl3

764

BBr₃

Boron tribromide

bbr3

765

AlBr₃

Aluminum Bromide

albr3

766

ClO₃

Chlorine trioxide

clo3

767

ClO₃^-

chlorate anion

clo3-

768

BrO₃^-

Bromate anion

bro3-

769

CF₃

Trifluoromethyl radical

cf3

770

CCl₃

Trichloromethyl radical

ccl3

771

CCl₃^-

Trichloromethyl anion

ccl3-

772

CCl₃⁺

Trichloromethyl cation

ccl3+

773

SiCl₃

trichlorosilyl radical

sicl3

774

SiCl₃⁺

trichlorosilyl cation

sicl3+

775

FOOF

Perfluoroperoxide

foof

776

F₂SO

Thionyl Fluoride

f2so

777

FSSF

Difluorodisulfane

fssf

778

S₂F₂

Thio-thionyl fluoride

s2f2

779

SOCl₂

thionyl chloride

socl2

780

SeOCl₂

selenium oxychloride

seocl2

781

NF₃

Nitrogen trifluoride

nf3

782

NF₃^-

Nitrogen trifluoride anion

nf3-

783

NF₃⁺

Nitrogen trifluoride cation

nf3+

784

PF₃

Phosphorus trifluoride

pf3

785

AsF₃

Arsenic trifluoride

asf3

786

PCl₃

Phosphorus trichloride

pcl3

787

SbF₃

Antimony Trifluoride

sbf3

788

SbCl₃

Antimony Trichloride

sbcl3

789

PBr₃

Phosphorus tribromide

pbr3

790

AsBr₃

Arsenic tribromide

asbr3

791

NI₃

Nitrogen triiodide

ni3

792

PI₃

Phosphorus triiodide

pi3

793

ClSSCl

Disulfur dichloride

s2cl2

794

SF₃

Sulfur trifluoride

sf3

795

BrF₃

Bromine trifluoride

brf3

796

IF₃

iodone trifluoride

if3

797

CHF₃

Methane, trifluoro-

chf3

798

CHF₂Cl

difluorochloromethane

chf2cl

799

CHFCl₂

fluorodichloromethane

chfcl2

800

CDCl₃

trichloromethane-d

cdcl3

801

CHCl₃

Chloroform

chcl3

802

SiHCl₃

Trichlorosilane

sihcl3

803

CHF₂I

difluoroiodomethane

chf2i

804

CHFClI

fluorochloroiodomethane

chfcli

805

CHCl₂I

dichloroiodomethane

chcl2i

806

CHClBr₂

Methane, dibromochloro-

chclbr2

807

CHBr₃

bromoform

chbr3

808

CHI₃

Iodoform

chi3

809

C₂H₂F₂

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

c2h2f2e

810

C₂H₂F₂

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

c2h2f2z

811

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

812

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

813

CHClCHCl

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

chclchcle

814

CHClCHCl

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

chclchclz

815

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

816

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

817

CH₃COF

Acetyl fluoride

ch3cof

818

CH₂ClCHO

chloroacetaldehyde

ch2clcho

819

CH₃COCl

Acetyl Chloride

ch3cocl

820

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

821

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

822

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

823

CH₂CFCH₃

2-fluoropropene

2fpro

824

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

825

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

826

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

827

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

828

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

829

CH₃CH₂CH₂Br

n-propyl bromide

prbr

830

CH₃CHBrCH₃

i-propyl bromide

iprbr

831

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

832

C₅H₅

cyclopentadienyl radical

c5h5

833

C₅H₅^-

cylopentadienyl anion

c5h5-

834

C₅H₆

1,3-Cyclopentadiene

c542927

835

C₅H₆

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

c78808

836

C₅H₆

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

c2004695

837

C₅H₆

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

c1574409

838

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

839

C₅H₆

Cyclopropylacetylene

c6746947

840

C₅H₇

1,3-pentadienyl radical

pdyl

841

C₅H₇

cyclopentenyl radical

cpyl

842

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

843

C₅H₈

1,2-Pentadiene

c591957

844

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

845

C₅H₈

1,3-Pentadiene, (E)-

c2004708

846

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

847

C₅H₈

1,4-Pentadiene

c591935

848

C₅H₈

1-pentyne

a1pentyne

849

C₅H₈

2,3-Pentadiene

c591968

850

C₅H₈

Cyclobutane, methylene-

c1120565

851

C₅H₈

Cyclopentene

c142290

852

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

853

C₅H₁₀

1-Butene, 2-methyl-

c563462

854

C₅H₁₀

2-Butene, 2-methyl-

c513359

855

C₅H₁₀

2-Pentene, (E)-

c646048

856

C₅H₁₀

2-Pentene, (Z)-

c627203

857

C₅H₁₀

Cyclopentane

c287923

858

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

859

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

860

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

861

C₅H₁₂

Butane, 2-methyl-

buta2

862

C₅H₁₂

Pentane

pentane

863

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

864

Si(CH₃)₄

tetramethylsilane

tms

865

N₂O₃

Dinitrogen trioxide

n2o3

866

C₃H₂N₂

Malononitrile

c3h2n2

867

C₂H₃N₃

1H-1,2,4-Triazole

c288880

868

C₃H₄N₂

1H-Pyrazole

1hpyraz

869

C₄H₅N

(E)-2-Butenenitrile

c627269

870

C₄H₅N

(Z)-2-Butenenitrile

c1190767

871

C₄H₅N

2H-pyrrole

pyrrole2

872

C₄H₅N

3H-pyrrole

pyrrole3

873

C₄H₅N

Cyclopropanecarbonitrile

c5500210

874

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

875

C₃H₆N₂

3-Aminopropionitrile

c151188

876

C₅H₈

Bicyclo[2.1.0]pentane

c185944

877

C₅H₈

Spiropentane

c157404

878

C₄H₉N

Cyclobutylamine

cbam

879

C₄H₉N

Pyrrolidine

pyrrolidine

880

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

881

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

882

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

883

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

884

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

885

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

886

C₃O₂⁺

Carbon suboxide cation

c3o2+

887

B₂O₃

diboron trioxide

b2o3

888

CaCO₃

Calcium Carbonate

caco3

889

PO₄^---

phosphate

po4---

890

SO₄^--

sulfate

so4--

891

HOONO₂

peroxy nitric acid

hoono2

892

HSO₄^-

bisulfate anion

hso4-

893

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

894

C₃H₂O₂

Propiolic acid

c3h2o2

895

CHOCOOH

oxo acetic acid

oaa

896

H₂SO₄

Sulfuric acid

h2so4

897

H₂SeO₄

Selenic acid

h2seo4

898

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

899

CH₃NO₃

Methyl nitrate

ch3no3

900

H₃PO₄

Phosphoric Acid

h3po4

901

C₄H₄O

Furan

furan

902

C₄H₄O⁺

Furan cation

furan+

903

C₄H₄S

Thiophene

furans

904

C₃H₄O₂

β–Propiolactone

beta

905

C₃H₄O₂

2-Propenoic acid

propenoic2

906

C₃H₄O₂

Methyl glyoxal

megly

907

C₃H₄O₂

propanedial

908

C₃H₄O₂

propenalol

909

HOCHCCHOH

allenediol

aldiol

910

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

911

C₂H₄O₃

trioxolane124

triox

912

HOCH₂COOH

Hydroxyacetic acid

hac

913

CH₂CHCONH₂

Acrylamide

c79061

914

CH₅N₃S

Hydrazinecarbothioamide

c79196

915

H₂NCH₂COOH

Glycine

glycine

916

C₄H₆O

cis-2-butenal

butenal2c

917

C₄H₆O

Cyclobutanone

cbutone

918

C₄H₆O

Furan, 2,3-dihydro-

furan23h

919

C₄H₆O

Furan, 2,5-dihydro-

furan25h

920

CH₂CHOCHCH₂

Vinyl ether

vinylether

921

CHOCHCHCH₃

2-Butenal

butenal2

922

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

923

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

924

C₂H₆N₂O

Urea, methyl-

c598505

925

C₃H₆O₂

1,3-Dioxolane

dioxolane

926

CH₃CH₂COOH

Propanoic Acid

propanoic

927

CH₃COOCH₃

methyl acetate

aame

928

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

929

C₃H₇NO

dimethylformamide

dmf

930

C₃H₇NO

Propanamide

propanam

931

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

932

C₄H₈O

Cyclobutanol

c2919235

933

C₄H₈O

Furan, tetrahydro-

thf

934

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

935

CH₃COCH₂CH₃

2-Butanone

buta2one

936

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

937

CHOCH₂CH₂CH₃

Butanal

butanal

938

C₃H₈O₂

1,3-Propanediol

c504632

939

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

940

C₃H₈O₂

Methane, dimethoxy-

c109875

941

C₃H₈O₂

Propylene glycol

c57556

942

C₃H₈S₂

1,3-Propanedithiol

c109808

943

C₄H₁₀O

1-Butanol

butanol1

944

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

945

C₄H₁₀O

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

butanol2

946

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

947

C₄H₁₀O

Ethoxy ethane

etoet

948

C₄H₁₀O

Propane, 2-methoxy-

c598538

949

C₄H₁₀O⁺

1-Butanol cation

butanol1+

950

C₂H₅SC₂H₅

Diethyl sulfide

etset

951

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

952

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

953

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

954

FNO₃

Fluorine nitrate

fno3

955

ClONO₂

Chlorine nitrate

clono2

956

TiCl₄

Titanium tetrachloride

ticl4

957

ClO₄^-

perchlorate anion

clo4-

958

BF₄^-

tetrafluoroboron anion

bf4-

959

ClFO₃

Perchloryl fluoride

clfo3

960

SO₂F₂

Sulfuryl fluoride

so2f2

961

SO₂Cl₂

Sulfuryl chloride

so2cl2

962

F₃NO

Nitrogen trifluoride oxide

f3no

963

F₃PO

Phosphoryl fluoride

pf3o

964

Cl₃PO

Phosphoryl chloride

pcl3o

965

CF₄

Carbon tetrafluoride

cf4

966

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

967

SiF₄

Silicon tetrafluoride

sif4

968

CF₂Cl₂

difluorodichloromethane

cf2cl2

969

CFCl₃

Trichloromonofluoromethane

cfcl3

970

GeF₄

Germanium tetrafluoride

gef4

971

CCl₄

Carbon tetrachloride

ccl4

972

CCl₄⁺

Carbon tetrachloride cation

ccl4+

973

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

974

SiCl₄

Silane, tetrachloro-

sicl4

975

CF₃I

trifluoroiodomethane

cf3i

976

CBrCl₃

Methane, bromotrichloro-

cbrcl3

977

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

978

GeCl₄

Germanium Tetrachloride

gecl4

979

CCl₃I

trichloroiodomethane

ccl3i

980

CFClBrI

fluorochlorobromoiodomethane

cfclbri

981

CF₂I₂

difluorodiiodomethane

cf2i2

982

CCl₂I₂

dichlorodiiodomethane

ccl2i2

983

CBr₃I

tribromoiododmethane

cbr3i

984

GeBr₄

Germanium tetrabromide

gebr4

985

CI₄

tetraiodomethane

ci4

986

SiI₄

silicon tetraiodide

sii4

987

SCl₄

Sulfur tetrachloride

scl4

988

C₂HF₃

Trifluoroethylene

c2hf3

989

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

990

CHClCCl₂

Trichloroethylene

chclccl2

991

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

992

HClO₄

perchloric acid

hclo4

993

HSO₃F

Fluorosulfonic acid

hso3f

994

CF₃OH

trifluoromethanol

cf3oh

995

CHClCCHCl

1,3-dichloroallene

chclcchcl

996

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

997

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

998

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

999

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1000

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1001

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1002

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1003

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1004

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1005

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

1006

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1007

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1008

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1009

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1010

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1011

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1012

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1013

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1014

CH₃CClCHCH₃

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

bute2cl2e

1015

CH₃CClCHCH₃

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

bute2cl2z

1016

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1017

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1018

C₄H₉F

1-fluorobutane

butaf1

1019

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1020

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1021

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1022

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1023

XeF₄

Xenon tetrafluoride

xef4

1024

C₆H₄

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

c6h4e

1025

C₆H₄

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

c6h4z

1026

C₆H₄

Benzyne

benzyne

1027

C₆H₅

phenyl

1028

C₆H₅^-

phenyl anion

phenyl-

1029

C₆H₆

2,4-Hexadiyne

hexadiyne

1030

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1031

C₆H₆

Benzene

benzene

1032

C₆H₆

Trimethylenecycopropane

tmcp

1033

C₆H₆⁺

Benzene cation

c6h6+

1034

C₆H₈

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

c821078

1035

C₆H₈

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

hexatri135

1036

C₆H₈

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

hetr234c

1037

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1038

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1039

C₆H₈

3-Methylenecyclopentene

c930267

1040

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1041

C₆H₈

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

c30830207

1042

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1043

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1044

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1045

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1046

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1047

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1048

C₆H₁₀

1-Hexyne

hexyne1

1049

C₆H₁₀

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

hexdi24ee

1050

C₆H₁₀

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

hexdi24ez

1051

C₆H₁₀

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

hexdi24zz

1052

C₆H₁₀

2-Hexyne

c764352

1053

C₆H₁₀

cyclohexene

1054

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1055

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1056

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1057

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1058

C₆H₁₂

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

dmcb12t

1059

C₆H₁₂

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

dmcb13t

1060

C₆H₁₂

(E)-2-Hexene

e2hexene

1061

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1062

C₆H₁₂

(E)-hex-3-ene

e3hexene

1063

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1064

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1065

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1066

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1067

C₆H₁₂

3-methylenepentane

c760214

1068

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1069

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1070

C₆H₁₂

Cyclohexane

cyclohexane

1071

C₆H₁₂

Cyclopentane, methyl-

c96377

1072

C₆H₁₂

Ethylcyclobutane

c4806615

1073

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1074

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1075

C₆H₁₄

Hexane

hexane

1076

C₆H₁₄

Pentane, 2-methyl-

penta2

1077

C₆H₁₄

Pentane, 3-methyl-

penta3

1078

C₄N₂

2-Butynedinitrile

c4n2

1079

C₂H₂N₄

sym-tetrazine

ttz

1080

C₃H₃N₃

1,3,5-Triazine

triazine135

1081

CH₃N₅

5-Aminotetrazole

c4418615

1082

C₄H₄N₂

1,3-Diazine

diazine13

1083

C₄H₄N₂

Pyrazine

pyrazine

1084

C₄H₄N₂

Pyridazine

pyridazine

1085

C₄H₄N₂

Succinonitrile

c110612

1086

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1087

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1088

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1089

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1090

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1091

C₅H₅N

Pyridine

pyridine

1092

B₃N₃H₆

borazine

1093

C₆H₆

Fulvene

fulvene

1094

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1095

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1096

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1097

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1098

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1099

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1100

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1101

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1102

C₅H₉N

Pentanenitrile

c110598

1103

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1104

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1105

C₅H₁₁N

Cyclopentanamine

cypentam

1106

C₅H₁₁N

Piperidine

piper

1107

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1108

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1109

Li₂CO₃

Lithium Carbonate

li2co3

1110

Na₂CO₃

Sodium Carbonate

na2co3

1111

C₂O₄^--

oxalate anion

c2o4

1112

C₂H₃NO₃

Oxamic acid

oxamic

1113

C₄H₄O₂

2(5H)-Furanone

furanone

1114

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1115

C₂H₄N₂O₂

Oxalamide

oxalamide

1116

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1117

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1118

C₂H₄O₄

Formic acid dimer

fadimer

1119

C₄H₅NO

3-Methylisoxazole

isox3m

1120

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1121

C₄H₅NS

4-Methylthiazole

c693958

1122

C₅H₆O

2-methylfuran

furan2m

1123

C₅H₆O

3-Methylfuran

furan3m

1124

C₅H₆S

Thiophene, 2-methyl-

c554143

1125

C₅H₆S

Thiophene, 3-methyl-

c616444

1126

C₄H₆O₂

2,3-Butanedione

c431038

1127

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1128

C₄H₆O₂

Crotonic Acid

crot

1129

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1130

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1131

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1132

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1133

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1134

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1135

C₄H₆OS

Vinyl sulfoxide

c1115157

1136

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1137

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1138

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1139

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1140

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1141

C₄H₇NO

2-Pyrrolidinone

c616455

1142

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1143

C₄H₇NO

Methacrylamide

c79390

1144

C₄H₇NO

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

c1120645

1145

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1146

C₃H₇ONO

Propyl nitrite

prono

1147

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1148

CH₃CH(NH₂)COOH

Alanine

alanine

1149

CH₃NHCH₂COOH

Sarcosine

sarcosine

1150

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1151

NH₂COOC₂H₅

Urethane

urethane

1152

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1153

C₅H₈O

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

c1487156

1154

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1155

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1156

C₄H₈O₂

1,3-Dioxane

dioxan13

1157

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1158

C₄H₈O₂

1,4-Dioxane

dioxan14

1159

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1160

C₄H₈OS

s-Ethyl thioacetate

c625605

1161

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1162

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1163

C₄H₉NO

Butanamide

c541355

1164

C₄H₉NO

Propanamide, 2-methyl-

c563837

1165

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1166

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1167

C₅H₁₀O

2-Pentanone

mpk

1168

C₅H₁₀O

Cyclopentanol

c96413

1169

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1170

C₅H₁₀O

Pentanal

pal

1171

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1172

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1173

C₅H₁₀S

Cyclopentanethiol

c1679078

1174

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1175

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1176

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1177

C₄H₁₀O₂

1,3-Butanediol

budiol13

1178

C₄H₁₀O₂

1,4-Butanediol

budiol14

1179

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1180

C₄H₁₀OS

Diethyl sulfoxide

c70291

1181

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1182

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1183

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1184

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1185

C₅H₁₂O

1-Pentanol

pentanol1

1186

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1187

C₅H₁₂O

2-Pentanol

peol2

1188

C₅H₁₂O

3-Pentanol

pentan3ol

1189

C₅H₁₂O

Butane, 1-methoxy-

meobu

1190

C₅H₁₂O

Propane, 1-ethoxy-

proet

1191

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1192

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1193

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1194

C₅H₁₂S

1-Pentanethiol

c110667

1195

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1196

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1197

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1198

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1199

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1200

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1201

C₅H₁₂S

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

c6163640

1202

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1203

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1204

B₂F₄

Diboron tetrafluoride

b2f4

1205

B₂Cl₄

Diboron tetrachloride

b2cl4

1206

C₂F₄

Tetrafluoroethylene

c2f4

1207

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1208

C₂FCl₃

fluorotrichloroethene

c2fcl3

1209

C₂Cl₄

Tetrachloroethylene

c2cl4

1210

PF₅

Phosphorus pentafluoride

pf5

1211

AsF₅

Arsenic pentafluoride

asf5

1212

PCl₅

Phosphorus pentachloride

pcl5

1213

SF₅

Sulfur pentafluoride

sf5

1214

SbCl₅

Antimony pentachloride

sbcl5

1215

BrF₅

bromine pentafluoride

brf5

1216

ClF₅

chlorinepentafluoride

clf5

1217

IF₅

pentafluoroiodine

if5

1218

CF₃CHO

trifluoroacetaldehyde

cf3cho

1219

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1220

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1221

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1222

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1223

CF₃COOH

trifluoroacetic acid

cf3cooh

1224

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1225

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1226

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1227

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1228

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1229

C₄H₈Cl₂

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

c2211678

1230

C₄H₈Cl₂

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

c4028562

1231

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1232

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1233

C₆H₅CH₂

benzyl radical

benzyl

1234

C₆H₅CH₃

toluene

1235

C₇H₈

cycloheptatriene

cht

1236

C₇H₈

Norbornadiene

norbor

1237

C₇H₈

Quadricyclane

qucy

1238

C₇H₁₂

Norbornane

nor

1239

C₇H₁₄

cycloheptane

c7h14

1240

C₇H₁₆

2-methylhexane

2mhex

1241

C₇H₁₆

3-methylhexane

hex3m

1242

C₇H₁₆

heptane

1243

C₆H₇N

2-Methylpyridine

1244

C₆H₅NH₂

aniline

1245

C₆H₁₃N

2-Methylpiperidine

pip2m

1246

C₆H₁₃N

cyclohexanamine

cham

1247

C₆H₁₅N

triethylamine

tea

1248

N₂O₅

Dinitrogen pentoxide

n2o5

1249

C₄H₂O₃

Maleic Anhydride

malan

1250

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1251

C₅H₄O₂

furfural

1252

C₆H₅O

phenoxy radical

phenoxy

1253

C₅H₅NO

2(1H)-Pyridinone

c72762006

1254

C₅H₅NO

2(3H)-Pyridinone

c9000048

1255

C₅H₅NO

2(5H)-Pyridinone

c9000037

1256

C₅H₅NO

2-Pyridinol

c109104

1257

C₅H₅NO

3(2H)-Pyridinone

c9000004

1258

C₅H₅NO

3(4H)-Pyridinone

c9000026

1259

C₅H₅NO

3(6H)-Pyridinone

c9000015

1260

C₅H₅NO

3-Pyridinol

c109002

1261

C₅H₅NO

4(1H)-Pryidinone

c9000060

1262

C₅H₅NO

4(3H)-Pryidinone

c9000059

1263

C₅H₅NO

4-Pyridinol

c626642

1264

C₆H₅OH

phenol

1265

C₆H₆O

2,4-Cyclohexadienone

c24599573

1266

C₆H₅SH

Benzenethiol

phsh

1267

HO₂CCHNH₂CH₂OH

Serine

serine

1268

C₄H₈O₂S

Sulfolane

sulfolane

1269

CH(C₂H₃)₃

trivinyl methane

tvm

1270

C₆H₁₀O

cyclohexanone

chexo

1271

C₆H₁₂O

hexanal

c6h12o

1272

C₃H₇OC₃H₇

di-n-propyl ether

propr

1273

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1274

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1275

CF₃CHCl₂

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

cf3chcl2

1276

CHCl₂CClF₂

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

chcl2cclf2

1277

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1278

C₆H₅F

Fluorobenzene

bzf

1279

C₆H₅Cl

chlorobenzene

bzcl

1280

C₆H₅Br

bromobenzene

bzbr

1281

C₈H₆

Calicene

calicene

1282

C₆H₅CCH

phenylacetylene

phac

1283

C₈H₆

benzocyclobutadiene

bcbd

1284

C₈H₆

Pentalene

pentalene

1285

C₆H₅CHCH₂

Styrene

styrene

1286

C₈H₈

cubane

1287

C₈H₈

cyclooctatetraene

cot

1288

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1289

CH₃C₆H₄CH₃

meta-xylene

mxylene

1290

CH₃C₆H₄CH₃

paraxylene

pxylene

1291

C₈H₁₆

cyclooctane

cyclooct

1292

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1293

C₈H₁₈

Octane

c8h18

1294

C₆H₅CN

phenyl cyanide

phcn

1295

C₆H₁₂N₂

Triethylenediamine

ted

1296

C₄O₄^--

squarate dianion

c4o4--

1297

S₈

Octasulfur

1298

C₆H₄O₂

parabenzoquinone

pbq

1299

C₄H₄N₂O₂

Uracil

uracil

1300

C₆H₅OCH₃

Anisole

anisole

1301

C₆H₁₂O₂

Methyl pivalate

c598981

1302

C₆H₁₂O₂

Hexanoic acid

hexa

1303

C₄F₄

tetrafluorcyclobutadiene

c4f4

1304

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1305

CF₂ClCF₂Cl

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

cf2clcf2cl

1306

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1307

CF₂ClCFCl₂

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

cf2clcfcl2

1308

CF₃CCl₃

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

cf3ccl3

1309

C₂F₆

hexafluoroethane

c2f6

1310

IF₇

Iodine heptafluoride

if7

1311

C₆H₄F₂

metadifluorobenzene

mdfb

1312

C₆H₄F₂

orthodifluorobenzene

odfb

1313

C₆H₄F₂

1,4-difluorobenzene

pdfb

1314

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1315

C₉H₈

Indene

indene

1316

C₉H₈

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

snt

1317

C₉H₁₂

n-propyl benzene

prbz

1318

C₅H₄N₄

purine

1319

C₈H₇N

Indole

indole

1320

C₃H₃N₃O₃

cyanuric acid

cyanuric

1321

C₆H₅NO₂

Nitrobenzene

c6h5no2

1322

C₆H₅COOH

benzoic acid

benzo

1323

CH₃COC₆H₅

acetophenone

acph

1324

C₃Cl₃N₃

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

c3cl3n3

1325

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1326

C₁₀H₁₆

adamantane

1327

C₆N₄

Tetracyanoethylene

tcne

1328

C₆N₄^-

tetracyanoethylene anion

tcne-

1329

C₁₀H₂₂

Decane

decane

1330

C₄F₆

perfluorobutadiene

c4f6

1331

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1332

C₃F₈

perfluoropropane

c3f8

1333

Fe(CO)₅

Iron pentacarbonyl

ipc

1334

Fe(C₅H₅)₂

ferrocene

fecp2

1335

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1336

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1337

C₁₂H₈

Acenaphthylene

acenaph

1338

C₁₂H₁₀

biphenyl

1339

C₁₂H₁₀

Heptalene

heptalene

1340

C₆H₁₂O₆

Inositol

inositol

1341

C₆F₆

hexafluorobenzene

c6f6

1342

C₁₃H₁₀

Fluorene

fluorene

1343

C₁₄H₁₀

Anthracene

anth

1344

C₁₄H₁₀

Phenanthrene

phenanthrene

1345

C₁₄H₁₄

Bibenzyl

bibenzyl

1346

C₁₂H₁₀N₂

azobenzene

1347

C₆H₅COC₆H₅

benzophenone

1348

C₁₆H₁₀

Pyrene

pyrene

1349

C₁₈H₁₂

Tetracene

tetracene

1350

C₁₉H₁₆

Triphenylmethane

tpm

1351

C₂₄H₁₂

Coronene

coronene

1352

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Resources > Info on Results > Calculations Done > Method and basis set