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 CCSD(T)=FULL /TZVP

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Na	Sodium atom	²S	K_h
14	Na⁺	Sodium atom cation	¹S	K_h
15	K	Potassium atom	²S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	C_∞v
18	NaH	sodium hydride	¹Σ	C_∞v
19	NaH⁺	sodium hydride cation	²Σ	C_∞v
20	KH	Potassium hydride	¹Σ	C_∞v
21	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be⁺	Beryllium atom cation	²S	K_h
24	Mg	Magnesium atom	¹S	K_h
25	Mg⁺	Magnesium atom cation	²S	K_h
26	BeH	beryllium monohydride	²Σ	C_∞v
27	MgH	magnesium monohydride	²Σ	C_∞v
28	CaH	Calcium monohydride	²Σ	C_∞v
29	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
30	TiH	Titanium monohydride	⁴Φ	C_∞v
31	ZnH⁺	Zinc, protonated
32	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
33	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
34	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
35	BeH₂⁺	Beryllium dihydride cation
36	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
37	B	Boron atom	²P	K_h
38	B	Boron atom	⁴P	K_h
39	B⁺	Boron atom cation	¹S	K_h
40	Al	Aluminum atom	²P	K_h
41	Al^-	Aluminum atom anion	³P	K_h
42	Al⁺	Aluminum atom cation	¹S	K_h
43	Sc	Scandium atom	²D	K_h
44	Sc⁺	Scandium cation	³D	K_h
45	Ga	Gallium atom	²P
46	Ga^-	Gallium atom anion	³P	O_h
47	Ga⁺	Gallium atom cation	¹S
48	BH	Boron monohydride	¹Σ	C_∞v
49	BH	Boron monohydride	³Π	C_∞v
50	BH^-	boron monohydride anion	⁴Σ	C_∞v
51	ScH	Scandium monohydride	¹Σ	C_∞v
52	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
53	GaH	Gallium monohydride	¹Σ	C_∞v
54	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
55	BH₂^-	boron dihydride anion	³B₁	C_2v
56	BH₂^-	boron dihydride anion	¹A₁	C_2v
57	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
58	BH₃	boron trihydride	¹A₁^'	D_3h
59	BH₃⁺	boron trihydride cation	²B₂	C_2v
60	BH₃⁺	boron trihydride cation		C_2v
61	AlH₃	aluminum trihydride	¹A₁^'	D_3h
62	AlH₃^-	aluminum trihydride anion		C_3v
63	ScH₃	Scandium trihydride	¹A₁^'	D_3h
64	ScH₃	Scandium trihydride	¹A₁	C_3v
65	GaH₃	Gallium trihydride	¹A₁^'	D_3h
66	BH₄	borohydride	²B₂	C_2v
67	BH₄^-	borohydride anion	¹A₁	T_d
68	C	Carbon atom	³P₀	K_h
69	C	Carbon atom	³P₁	K_h
70	C^-	Carbon atom anion	²D	K_h
71	C⁺	Carbon atom cation	²P	K_h
72	Si	Silicon atom	³P	K_h
73	Si	Silicon atom	¹S	K_h
74	Si^-	Silicon atom anion	⁴S	K_h
75	Si⁺	Silicon atom cation	²P	K_h
76	Ge	Germanium atom	³P	K_h
77	Ge^-	Germanium anion	⁴S	K_h
78	Ge⁺	Germanium cation	²P	K_h
79	CH	Methylidyne	²Π_1/2	C_∞v
80	SiH	Silylidyne	²Π	C_∞v
81	SiH^-	silicon monohydride anion	³Σ	C_∞v
82	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
83	GeH	germylidene	²Π	C_∞v
84	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
85	CH₂	Methylene	³B₁	C_2v
86	CH₂	Methylene	³Σ_G	D_∞h
87	CH₂	Methylene	¹A₁	C_2v
88	CH₂^-	methylene anion	²B₁	C_2v
89	CH₂⁺	methylene cation	²A₁	C_2v
90	CH₂⁺	methylene cation	²Π	D_∞h
91	SiH₂	silicon dihydride	¹A₁	C_2v
92	SiH₂	silicon dihydride	³B₁	C_2v
93	GeH₂	germylene	¹A₁	C_2v
94	GeH₂^-	germylene anion	²B₁	C_2v
95	CH₃	Methyl radical	²A₁	D_3h
96	CH₃^-	methyl anion	¹A₁	C_3v
97	CH₃⁺	methyl cation	¹A₁^'	D_3h
98	SiH₃	Silyl radical	²A₁	C_3v
99	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
100	GeH₃	Germyl radical	²A₁	C_3v
101	GeH₃⁺	germyl cation	¹A₁^'	D_3h
102	CD₄	methane-d4	¹A₁	T_d
103	CH₂D₂	methane-d2	¹A₁	C_2v
104	CH₃D	methane-d	¹A₁	C_3v
105	CH₄	Methane	¹A₁	T_d
106	CH₄^-	Methane anion	²A₁	T_d
107	CH₄^-	Methane anion	²A₁	C_3v
108	CHD₃	methane-d3	¹A₁	C_3v
109	SiH₂D₂	silane-d2
110	SiH₄	Silane	¹A₁	T_d
111	GeH₄	Germane	¹A₁	T_d
112	SiH₅⁺	Silane, protonated
113	N	Nitrogen atom	⁴S	K_h
114	N	Nitrogen atom	²D	K_h
115	N⁺	Nitrogen atom cation	³P	K_h
116	P	Phosphorus atom	⁴S	K_h
117	V	Vanadium atom	⁴F	K_h
118	V⁺	Vanadium atom cation	⁵D	K_h
119	As	Arsenic atomic	⁴S	K_h
120	As^-	Arsenic anion	³P	K_h
121	As⁺	Arsenic cation	³P	K_h
122	PH	phosphorus monohydride	³Σ^-	C_∞v
123	AsH	Arsenic monohydride	³Σ	C_∞v
124	AsH	Arsenic monohydride	¹Σ	C_∞v
125	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
126	NH₂	Amino radical	²B₁	C_2v
127	NH₂⁺	Amino cation	³B₁	C_2v
128	NH₂⁺	Amino cation	¹A₁	C_2v
129	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
130	NH₃	Ammonia	¹A₁	C_3v
131	NH₃^-	Ammonia anion	²A₁	C_3v
132	NH₃⁺	ammonia cation	²A₂^"	D_3h
133	PH₃	Phosphine	¹A₁	C_3v
134	PH₃⁺	Phosphine cation	²A₁	C_3v
135	AsH₃	Arsine	¹A₁	C_3v
136	AsH₃⁺	Arsine cation	²A₁	C_3v
137	AsH₄⁺	Arsonium
138	NH₄	Ammonium radical
139	NH₄⁺	ammonium cation	¹A₁	T_d
140	PH₄	Phosphoranyl radical
141	PH₄⁺	phosphonium cation
142	O	Oxygen atom	³S	K_h
143	O⁺	Oxygen atom cation	⁴S	K_h
144	S	Sulfur atom	³P	K_h
145	S	Sulfur atom
146	S^-	Sulfur atom anion	²P	K_h
147	S⁺	Sulfur atom cation	⁴S	K_h
148	Se	Selenium atom	³P	K_h
149	Se^-	Selenium atom anion	²P	K_h
150	Se⁺	Selenium atom cation	⁴S	K_h
151	OH	Hydroxyl radical	²Π	C_∞v
152	OH^-	hydroxide anion	¹Σ	C_∞v
153	OH⁺	hydoxyl cation	³Σ	C_∞v
154	HS	Mercapto radical	²Π	C_∞v
155	HS^-	mercapto anion	¹Σ	C_∞v
156	HS⁺	sulfur monohydride cation	³Σ	C_∞v
157	CrH	Chromium hydride	⁶Σ	C_∞v
158	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
159	HSe	Selenium monohydride	²Π	C_∞v
160	HSe^-	selenium monohydride anion	¹Σ	C_∞v
161	HSe⁺	selenium monohydride cation	³Σ	C_∞v
162	H₂O	Water	¹A₁	C_2v
163	H₂O^-	water anion	²A₁	C_2v
164	H₂O^-	water anion	²A^'	C_s
165	H₂O⁺	water cation	²B₁	C_2v
166	HDO	Water-d1	¹A₁	C_2v
167	H₂S	Hydrogen sulfide	¹A₁	C_2v
168	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
169	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
170	H₂Se	Hydrogen selenide	¹A₁	C_2v
171	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
172	H₃O⁺	hydronium cation	¹A₁	C_3v
173	H₃S⁺	Sulfonium cation	¹A₁	C_3v
174	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
175	F	Fluorine atom	²P	K_h
176	F^-	Fluorine atom anion	¹S	K_h
177	F⁺	Fluorine atom cation	³S	K_h
178	F⁺	Fluorine atom cation	¹D	K_h
179	Cl	Chlorine atom	²P	K_h
180	Cl^-	Chlorine atom anion	¹S	K_h
181	Cl⁺	Chlorine atom cation	³P	K_h
182	Cl⁺	Chlorine atom cation	¹D	K_h
183	Br	Bromine atom	²P	K_h
184	Br^-	Bromine atom anion	¹S	K_h
185	Br⁺	Bromine atom cation	³P	K_h
186	HF	Hydrogen fluoride	¹Σ	C_∞v
187	HF^-	hydrogen fluoride anion	²Σ	C_∞v
188	HF⁺	hydrogen fluoride cation	²Π	C_∞v
189	HCl	Hydrogen chloride	¹Σ	C_∞v
190	HCl^-	hydrogen chloride anion	²Σ	C_∞v
191	HCl⁺	hydrogen chloride cation	²Π	C_∞v
192	HBr	hydrogen bromide	¹Σ	C_∞v
193	HBr^-	hydrogen bromide anion	²Σ	C_∞v
194	HBr⁺	hydrogen bromide cation	²Π	C_∞v
195	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
196	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
197	Ne	Neon atom	¹S	K_h
198	Ne	Neon atom
199	Ne⁺	Neon atom cation	²P	K_h
200	Ar	Argon atom	¹S	K_h
201	Kr	Krypton atom	¹S	K_h
202	Kr⁺	Krypton cation	²P	K_h
203	HeLi⁺	Helium Lithium cation
204	NeH	neon hydrogen	²Σ	C_∞v
205	ArH⁺	Argon hydride cation	¹Σ	C_∞v
206	KrH⁺	Protonated Krypton	¹Σ	C_∞v
207	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
208	Li₂	Lithium diatomic	¹Σ_g	D_∞v
209	NaLi	lithium sodium	¹Σ	C_∞v
210	LiK	Lithium Potassium	¹Σ	C_∞v
211	Na₂	Sodium diatomic	¹Σ_g	D_∞h
212	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
213	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
214	NaK	Sodium Potassium	¹Σ	C_∞v
215	NaK⁺	Sodium Potassium diatomic cation		1
216	K₂	Potassium diatomic	¹Σ_g	D_∞h
217	LiBe	Lithium Beryllium	²Σ	C_∞v
218	LiMg	Lithium magnesium	²Σ	C_∞v
219	NaBe	Sodium Beryllium	²Σ	C_∞v
220	NaMg	Sodium Magnesium	²Σ	C_∞v
221	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
222	Be₂	Beryllium diatomic	³Π_g	D_∞h
223	BeMg	Beryllium Magnesium	¹Σ	C_∞v
224	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
225	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
226	LiB	Lithium boride	³Π	C_∞v
227	LiAl	Lithium Aluminum
228	NaAl	Sodium aluminum	¹Σ	C_∞v
229	BeB	Beryllium monoboride	²Π	C_∞v
230	B₂	Boron diatomic	³Σ_g	D_∞h
231	B₂	Boron diatomic	¹Σ_g	D_∞h
232	B₂	Boron diatomic	⁵Σ_u	D_∞h
233	B₂⁺	Boron diatomic cation	²Π	D_∞h
234	BAl	Boron Aluminum	³Σ	C_∞v
235	BGa	Boron Gallium	³Σ	C_∞v
236	AlGa	Aluminum Gallium	³Σ	C_∞v
237	AlGa	Aluminum Gallium	¹Σ	C_∞v
238	Ga₂	Gallium diatomic	³P_iu
239	HBBH	Diborane(2)	³Σ_G	D_∞h
240	LiBH₄	Lithium borohydride	¹A₁	C_3v
241	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
242	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
243	B₂H₆	Diborane	¹A_g	D_2h
244	B₂H₆⁺	Diborane cation
245	Al₂H₆	dialane	¹A_G	D_2h
246	Ga₂H₆	digallane	¹A_G	D_2h
247	LiC	Lithium Carbide	⁴Σ	C_∞v
248	BeC	Beryllium Carbide	³Σ^-	C_∞v
249	BeC	Beryllium Carbide
250	CaC	Calcium monocarbide
251	BC	boron monocarbide	⁴Σ^-	C_∞v
252	AlC	Aluminum carbide	⁴Σ	C_∞v
253	BSi	Boron silicide	⁴Σ	C_∞v
254	BSi	Boron silicide	²Σ	C_∞v
255	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
256	C₂	Carbon diatomic	³Σ_g^-
257	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
258	SiC	silicon monocarbide	³Σ	C_∞v
259	SiC	silicon monocarbide	¹Σ	C_∞v
260	GeC	Germanium monocarbide	¹Σ	C_∞v
261	GeC	Germanium monocarbide
262	SiGe	Silicon Germanium
263	Ge₂	Germanium diatomic	³Σ_g	D_∞h
264	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
265	C₂H	Ethynyl radical	²Σ	C_∞v
266	C₂H^-	Ethynyl anion	¹Σ	C_∞v
267	C₂H₂	Acetylene	¹Σ_g	D_∞h
268	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
269	C₂H₂⁺	acetylene cation
270	CCH₂	vinylidene	³B₂	C_2v
271	H₂CC^-	vinylidene anion
272	HCCH^-	acetylene anion
273	HCCH^-	acetylene anion
274	Si₂H₂	disilyne
275	Si₂H₂	disilyne
276	Si₂H₂	disilyne
277	Si₂H₂	disilyne
278	CH₃Li	methyl lithium	¹A₁	C_3v
279	CH₂BH	methyleneborane	¹A₁	C_2v
280	C₂H₃	vinyl	²A^'	C_s
281	C₂H₃^-	vinyl anion	¹A^'	C_s
282	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
283	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
284	C₂H₄	Ethylene	¹A_g	D_2h
285	C₂H₄^-	Ethylene anion	²A_g	C_2h
286	C₂H₄⁺	Ethylene cation	²B₃	D₂
287	Si₂H₄	Disilene
288	Si₂H₄	Disilene
289	Si₂H₄	Disilene
290	CH₃BH₂	methylborane	¹A^'	C_s
291	C₂H₅	Ethyl radical	²A^'	C_s
292	C₂H₅^-	Ethyl anion	¹A^'	C_s
293	C₂H₆	Ethane	¹A_1g	D_3d
294	C₂H₆	Ethane	¹A₁^'	D_3h
295	C₂H₆⁺	ethane cation	²B_g	C_2h
296	Si₂H₆	disilane	¹E_u	D_3d
297	C₂H₇⁺	Ethane, protonated	¹A	C₂
298	LiN	Lithium Nitride	³Σ	C_∞v
299	LiP	Lithium monophosphide
300	LiP	Lithium monophosphide
301	BeN	Beryllium mononitride	⁴Σ	C_∞v
302	BeN	Beryllium mononitride	²Π	C_∞v
303	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
304	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
305	MgN	Magnesium Nitride
306	MgN	Magnesium Nitride
307	BP	Boron monophosphide	³Π	C_∞v
308	BP	Boron monophosphide	¹Σ	C_∞v
309	AlP	Aluminum monophosphide	³Σ	C_∞v
310	AlP	Aluminum monophosphide	³Π	C_∞v
311	AlP	Aluminum monophosphide	¹Σ	C_∞v
312	GaN	Gallium mononitride	³Π	C_∞v
313	GaN	Gallium mononitride	¹Σ	C_∞v
314	GaP	Gallium monophosphide	³Σ	C_∞v
315	GaP	Gallium monophosphide	¹Σ	C_∞v
316	GaAs	Gallium arsenide	³Π
317	GaAs	Gallium arsenide	¹Σ
318	BN	boron nitride	³Π	C_∞v
319	BN	boron nitride	¹Σ	C_∞v
320	CN	Cyano radical	²Σ	C_∞v
321	CN^-	cyanide anion	¹Σ	C_∞v
322	SiP	Silicon monophosphide	²Π	C_∞v
323	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
324	N₂	Nitrogen diatomic
325	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
326	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
327	PN	Phosphorus mononitride	¹Σ	C_∞v
328	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
329	AsN	Arsenic mononitride	¹Σ	C_∞v
330	AsP	Arsenic monophosphide	¹Σ	C_∞v
331	HCN	Hydrogen cyanide	¹Σ	C_∞v
332	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
333	HNC⁺	hydrogen isocyanide cation
334	HCP⁺	Phosphaethyne cation
335	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
336	LiNH₂	lithium amide
337	HBNH	Boranimine	¹Σ	C_∞v
338	CNH₂	Aminomethylidyne radical	²B₂	C_2v
339	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
340	HCNH	methyleneazane	²A^'	CS cis
341	HCNH	methyleneazane	²A^'	CS trans
342	H₂NN	Isodiazene
343	N₂H₂	(E)-diazene	¹A_g	C_2h
344	N₂H₂	(Z)-Diazene	¹A₁	C_2v
345	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
346	CH₂NH	Methanimine	¹A^'	C_s
347	CH₂NH⁺	Methanimine cation
348	CHNH₂	aminomethylene
349	CHNH₂⁺	Aminocarbene cation
350	CH₂PH	Phosphaethene	¹A^'	C_s
351	BH₂NH₂	Boranamine
352	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
353	N₂H₄	Hydrazine	¹A	C₂
354	N₂H₄⁺	hydrazine cation	²A_G	C_2h
355	CH₃NH₂	methyl amine	¹A^'	C_s
356	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
357	SiH₃NH₂	Silane, amino
358	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
359	BH₃PH₃	borane phosphine
360	BH₃NH₃	borane ammonia	¹A₁	C_3v
361	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
362	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
363	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
364	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
365	N₂H₇⁺	ammonia ammonium dimer
366	LiO	lithium oxide	²Σ	C_∞v
367	LiS	Lithium monosulfide	²Π	C_∞v
368	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
369	NaO	sodium monoxide	²Σ	C_∞v
370	KO	Potassium monoxide	²Σ	C_∞v
371	KO⁺	Potassium monoxide cation	³Σ	C_∞v
372	NaS	Sodium sulfide	²Π	C_∞v
373	LiSe	Lithium monoselenide
374	BeO	beryllium oxide	¹Σ	C_∞v
375	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
376	CaO	Calcium monoxide	¹Σ	C_∞v
377	CaS	Calcium sulfide	¹Σ	C_∞v
378	BO	boron monoxide	²Σ	C_∞v
379	ScO	Scandium monoxide	²Σ	C_∞v
380	GaO	Gallium monoxide	²Σ	C_∞v
381	GaS	Gallium monosulfide
382	CO	Carbon monoxide	¹Σ	C_∞v
383	CO	Carbon monoxide	³Π	C_∞v
384	CO^-	carbon monoxide anion	²Π	C_∞v
385	CO⁺	carbon monoxide cation	²Σ	C_∞v
386	SiO	Silicon monoxide	¹Σ	C_∞v
387	SiS	silicon monosulfide	¹Σ	C_∞v
388	TiO	Titanium monoxide	³Δ	C_∞v
389	CSe	Carbon monoselenide	¹Σ	C_∞v
390	GeO	Germanium monoxide	¹Σ	C_∞v
391	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
392	GeS	Germanium monosulfide	¹Σ	C_∞v
393	SiSe	Silicon Monoselenide
394	SiSe⁺	Silicon Monoselenide cation
395	GeSe	Germanium monoselenide
396	NO	Nitric oxide	²Π	C_∞v
397	NO^-	nitric oxide anion	³Σ	C_∞v
398	NO⁺	nitric oxide cation	¹Σ	C_∞v
399	NS	Mononitrogen monosulfide	²Π	C_∞v
400	NS^-	nitrogen sulfide anion	³Σ	C_∞v
401	PO	Phosphorus monoxide	²Π	C_∞v
402	PS	phosphorus sulfide	²Σ	C_∞v
403	VO	Vanadium monoxide	⁴Σ^-
404	AsS	Arsenic monosulfide	²Π	C_∞v
405	PSe	Phosphorus monoselenide	²Π	C_∞v
406	AsSe	Arsenic monoselenide	²Π	C_∞v
407	O₂	Oxygen diatomic	³Σ_g	D_∞h
408	O₂	Oxygen diatomic	¹Δ_g	D_∞h
409	O₂^-	oxygen diatomic anion	²Π	D_∞h
410	O₂^--	dioxygen dianion
411	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
412	SO	Sulfur monoxide	³Σ	C_∞v
413	SO	Sulfur monoxide	¹Σ	C_∞v
414	SO⁺	sulfur monoxide cation	²Π	C_∞v
415	S₂	Sulfur diatomic	³Σ_g	D_∞h
416	SeO	Selenium monoxide	³Σ	C_∞v
417	Se₂	Selenium diatomic	³Σ_g	D_∞h
418	LiOH	lithium hydroxide	¹Σ	C_∞v
419	KOH	Potassium hydroxide	¹Σ	C_∞v
420	BeOH	beryllium monohydroxide	²A^'	C_s
421	BeOH	beryllium monohydroxide	²Σ	C_∞v
422	HBO	Boron hydride oxide	¹Σ	C_∞v
423	HBS	hydrogen boron sulfide	¹Σ	C_∞v
424	COH	Hydroxymethylidyne
425	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
426	HCO	Formyl radical	²A^'	C_s
427	HCO^-	formyl anion	¹A^'	C_s
428	HCO⁺	Formyl cation	¹Σ	C_∞v
429	HNO	Nitrosyl hydride	¹A^'	C_s
430	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
431	NOH	Hydroxyimidogen	³A^"	C_s
432	NOH⁺	O-protonated nitric oxide	²A^'	C_s
433	HO₂	Hydroperoxy radical	²A^"	C_s
434	HO₂⁺	Hydroperoxy cation	³A^"	C_s
435	HSO⁺	Sulfur Monoxide, S-protonated
436	SOH	Sulfur Hydroxide
437	SOH⁺	Sulfur Monoxide, protonated
438	HS₂	Thiosulfeno radical	²A^"	C_s
439	H₂CO	Formaldehyde	¹A₁	C_2v
440	H₂CO^-	formaldehyde anion	²A^'	C_s
441	H₂CO^-	formaldehyde anion
442	H₂CO⁺	formaldehyde cation	²B₂	C_2v
443	HOCH	hydroxycarbene	¹A^'	CS trans
444	HOCH	hydroxycarbene	¹A^'	CS cis
445	H₂CS	Thioformaldehyde	¹A₁	C_2v
446	H₂CS^-	thioformaldehyde anion
447	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
448	H₂CSe	Selenoformaldehyde
449	H₂NO	nitroxide	²B₁	C_2v
450	H₂NO	nitroxide	²A^'	C_s
451	H₂O₂	Hydrogen peroxide	¹A	C₂
452	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
453	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
454	H₂OO	water oxide
455	HOSH	hydrogen thioperoxide
456	H₂S₂	Disulfane	¹A	C₂
457	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
458	H₂Se₂	hydrogen diselenide
459	CH₂OH	Hydroxymethyl radical	²A	C₁
460	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
461	CH₃O^-	methoxy anion	¹A₁	C_3v
462	CH₃O⁺	Methoxy cation	³A₁	C_3v
463	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
464	NH₂OH	hydroxylamine	¹A^'	C_s
465	NH₂OH⁺	Hydroxylamine cation
466	NH₃O	Ammonia Oxide	¹A₁	C_3v
467	H₂POH	Phosphinous acid	¹A₁^'	CS trans
468	H₂POH	Phosphinous acid	¹A₁^'	CS cis
469	H₃PO	Phosphine oxide	¹A₁	C_3v
470	NH₂SH	Thiohydroxylamine
471	NH₂SH	Thiohydroxylamine
472	NH₃S	sulfidoazane
473	CH₃OH	Methyl alcohol	¹A^'	C_s
474	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
475	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
476	CH₃OH⁺	Methyl alcohol cation	²A	C₁
477	CH₃SH	Methanethiol	¹A^'	C_s
478	CH₃SH⁺	Methanethiol cation	²A^"	C_s
479	SiH₃OH	silanol
480	NH₂OH₂⁺	protonated hydroxylamine
481	NH₃OH⁺	N-protonated hydroxylamine
482	H₂OH₂O	water dimer	¹A^'	C_s
483	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
484	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
485	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
486	LiF	lithium fluoride	¹Σ	C_∞v
487	LiCl	lithium chloride	¹Σ	C_∞v
488	NaF	sodium fluoride	¹Σ	C_∞v
489	NaF⁺	sodium fluoride cation	²Σ	C_∞v
490	NaCl	Sodium Chloride	¹Σ	C_∞v
491	LiBr	Lithium Bromide	¹Σ	C_∞v
492	LiF⁺	lithium fluoride cation	²Π	C_∞v
493	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
494	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
495	TiCl	Titanium Monochloride	⁴Σ	C_∞v
496	ZnF	Zinc monofluoride	²Σ	C_∞v
497	CaBr	Calcium monobromide
498	BF	Boron monofluoride	¹Σ	C_∞v
499	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
500	AlCl	Aluminum monochloride	¹Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen 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

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

100

GeH₃

Germyl radical

²A₁

C_3v

101

GeH₃⁺

germyl cation

¹A₁^'

D_3h

102

CD₄

methane-d4

¹A₁

T_d

103

CH₂D₂

methane-d2

¹A₁

C_2v

104

CH₃D

methane-d

¹A₁

C_3v

105

CH₄

Methane

¹A₁

T_d

106

CH₄^-

Methane anion

²A₁

T_d

107

CH₄^-

Methane anion

²A₁

C_3v

108

CHD₃

methane-d3

¹A₁

C_3v

109

SiH₂D₂

silane-d2

110

SiH₄

Silane

¹A₁

T_d

111

GeH₄

Germane

¹A₁

T_d

112

SiH₅⁺

Silane, protonated

113

Nitrogen atom

⁴S

K_h

114

Nitrogen atom

²D

K_h

115

N⁺

Nitrogen atom cation

³P

K_h

116

Phosphorus atom

⁴S

K_h

117

Vanadium atom

⁴F

K_h

118

V⁺

Vanadium atom cation

⁵D

K_h

119

Arsenic atomic

⁴S

K_h

120

As^-

Arsenic anion

³P

K_h

121

As⁺

Arsenic cation

³P

K_h

122

phosphorus monohydride

³Σ^-

C_∞v

123

AsH

Arsenic monohydride

³Σ

C_∞v

124

AsH

Arsenic monohydride

¹Σ

C_∞v

125

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

126

NH₂

Amino radical

²B₁

C_2v

127

NH₂⁺

Amino cation

³B₁

C_2v

128

NH₂⁺

Amino cation

¹A₁

C_2v

129

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

130

NH₃

Ammonia

¹A₁

C_3v

131

NH₃^-

Ammonia anion

²A₁

C_3v

132

NH₃⁺

ammonia cation

²A₂^"

D_3h

133

PH₃

Phosphine

¹A₁

C_3v

134

PH₃⁺

Phosphine cation

²A₁

C_3v

135

AsH₃

Arsine

¹A₁

C_3v

136

AsH₃⁺

Arsine cation

²A₁

C_3v

137

AsH₄⁺

Arsonium

138

NH₄

Ammonium radical

139

NH₄⁺

ammonium cation

¹A₁

T_d

140

PH₄

Phosphoranyl radical

141

PH₄⁺

phosphonium cation

142

Oxygen atom

³S

K_h

143

O⁺

Oxygen atom cation

⁴S

K_h

144

Sulfur atom

³P

K_h

145

Sulfur atom

146

S^-

Sulfur atom anion

²P

K_h

147

S⁺

Sulfur atom cation

⁴S

K_h

148

Selenium atom

³P

K_h

149

Se^-

Selenium atom anion

²P

K_h

150

Se⁺

Selenium atom cation

⁴S

K_h

151

Hydroxyl radical

²Π

C_∞v

152

OH^-

hydroxide anion

¹Σ

C_∞v

153

OH⁺

hydoxyl cation

³Σ

C_∞v

154

Mercapto radical

²Π

C_∞v

155

HS^-

mercapto anion

¹Σ

C_∞v

156

HS⁺

sulfur monohydride cation

³Σ

C_∞v

157

CrH

Chromium hydride

⁶Σ

C_∞v

158

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

159

HSe

Selenium monohydride

²Π

C_∞v

160

HSe^-

selenium monohydride anion

¹Σ

C_∞v

161

HSe⁺

selenium monohydride cation

³Σ

C_∞v

162

H₂O

Water

¹A₁

C_2v

163

H₂O^-

water anion

²A₁

C_2v

164

H₂O^-

water anion

²A^'

C_s

165

H₂O⁺

water cation

²B₁

C_2v

166

HDO

Water-d1

¹A₁

C_2v

167

H₂S

Hydrogen sulfide

¹A₁

C_2v

168

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

169

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

170

H₂Se

Hydrogen selenide

¹A₁

C_2v

171

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

172

H₃O⁺

hydronium cation

¹A₁

C_3v

173

H₃S⁺

Sulfonium cation

¹A₁

C_3v

174

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

175

Fluorine atom

²P

K_h

176

F^-

Fluorine atom anion

¹S

K_h

177

F⁺

Fluorine atom cation

³S

K_h

178

F⁺

Fluorine atom cation

¹D

K_h

179

Chlorine atom

²P

K_h

180

Cl^-

Chlorine atom anion

¹S

K_h

181

Cl⁺

Chlorine atom cation

³P

K_h

182

Cl⁺

Chlorine atom cation

¹D

K_h

183

Bromine atom

²P

K_h

184

Br^-

Bromine atom anion

¹S

K_h

185

Br⁺

Bromine atom cation

³P

K_h

186

Hydrogen fluoride

¹Σ

C_∞v

187

HF^-

hydrogen fluoride anion

²Σ

C_∞v

188

HF⁺

hydrogen fluoride cation

²Π

C_∞v

189

HCl

Hydrogen chloride

¹Σ

C_∞v

190

HCl^-

hydrogen chloride anion

²Σ

C_∞v

191

HCl⁺

hydrogen chloride cation

²Π

C_∞v

192

HBr

hydrogen bromide

¹Σ

C_∞v

193

HBr^-

hydrogen bromide anion

²Σ

C_∞v

194

HBr⁺

hydrogen bromide cation

²Π

C_∞v

195

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

196

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

197

Neon atom

¹S

K_h

198

Neon atom

199

Ne⁺

Neon atom cation

²P

K_h

200

Argon atom

¹S

K_h

201

Krypton atom

¹S

K_h

202

Kr⁺

Krypton cation

²P

K_h

203

HeLi⁺

Helium Lithium cation

204

NeH

neon hydrogen

²Σ

C_∞v

205

ArH⁺

Argon hydride cation

¹Σ

C_∞v

206

KrH⁺

Protonated Krypton

¹Σ

C_∞v

207

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

208

Li₂

Lithium diatomic

¹Σ_g

D_∞v

209

NaLi

lithium sodium

¹Σ

C_∞v

210

LiK

Lithium Potassium

¹Σ

C_∞v

211

Na₂

Sodium diatomic

¹Σ_g

D_∞h

212

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

213

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

214

NaK

Sodium Potassium

¹Σ

C_∞v

215

NaK⁺

Sodium Potassium diatomic cation

216

K₂

Potassium diatomic

¹Σ_g

D_∞h

217

LiBe

Lithium Beryllium

²Σ

C_∞v

218

LiMg

Lithium magnesium

²Σ

C_∞v

219

NaBe

Sodium Beryllium

²Σ

C_∞v

220

NaMg

Sodium Magnesium

²Σ

C_∞v

221

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

222

Be₂

Beryllium diatomic

³Π_g

D_∞h

223

BeMg

Beryllium Magnesium

¹Σ

C_∞v

224

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

225

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

226

LiB

Lithium boride

³Π

C_∞v

227

LiAl

Lithium Aluminum

228

NaAl

Sodium aluminum

¹Σ

C_∞v

229

BeB

Beryllium monoboride

²Π

C_∞v

230

B₂

Boron diatomic

³Σ_g

D_∞h

231

B₂

Boron diatomic

¹Σ_g

D_∞h

232

B₂

Boron diatomic

⁵Σ_u

D_∞h

233

B₂⁺

Boron diatomic cation

²Π

D_∞h

234

BAl

Boron Aluminum

³Σ

C_∞v

235

BGa

Boron Gallium

³Σ

C_∞v

236

AlGa

Aluminum Gallium

³Σ

C_∞v

237

AlGa

Aluminum Gallium

¹Σ

C_∞v

238

Ga₂

Gallium diatomic

³P_iu

239

HBBH

Diborane(2)

³Σ_G

D_∞h

240

LiBH₄

Lithium borohydride

¹A₁

C_3v

241

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

242

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

243

B₂H₆

Diborane

¹A_g

D_2h

244

B₂H₆⁺

Diborane cation

245

Al₂H₆

dialane

¹A_G

D_2h

246

Ga₂H₆

digallane

¹A_G

D_2h

247

LiC

Lithium Carbide

⁴Σ

C_∞v

248

BeC

Beryllium Carbide

³Σ^-

C_∞v

249

BeC

Beryllium Carbide

250

CaC

Calcium monocarbide

251

boron monocarbide

⁴Σ^-

C_∞v

252

AlC

Aluminum carbide

⁴Σ

C_∞v

253

BSi

Boron silicide

⁴Σ

C_∞v

254

BSi

Boron silicide

²Σ

C_∞v

255

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

256

C₂

Carbon diatomic

³Σ_g^-

257

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

258

SiC

silicon monocarbide

³Σ

C_∞v

259

SiC

silicon monocarbide

¹Σ

C_∞v

260

GeC

Germanium monocarbide

¹Σ

C_∞v

261

GeC

Germanium monocarbide

262

SiGe

Silicon Germanium

263

Ge₂

Germanium diatomic

³Σ_g

D_∞h

264

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

265

C₂H

Ethynyl radical

²Σ

C_∞v

266

C₂H^-

Ethynyl anion

¹Σ

C_∞v

267

C₂H₂

Acetylene

¹Σ_g

D_∞h

268

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

269

C₂H₂⁺

acetylene cation

270

CCH₂

vinylidene

³B₂

C_2v

271

H₂CC^-

vinylidene anion

272

HCCH^-

acetylene anion

273

HCCH^-

acetylene anion

274

Si₂H₂

disilyne

275

Si₂H₂

disilyne

276

Si₂H₂

disilyne

277

Si₂H₂

disilyne

278

CH₃Li

methyl lithium

¹A₁

C_3v

279

CH₂BH

methyleneborane

¹A₁

C_2v

280

C₂H₃

vinyl

²A^'

C_s

281

C₂H₃^-

vinyl anion

¹A^'

C_s

282

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

283

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

284

C₂H₄

Ethylene

¹A_g

D_2h

285

C₂H₄^-

Ethylene anion

²A_g

C_2h

286

C₂H₄⁺

Ethylene cation

²B₃

D₂

287

Si₂H₄

Disilene

288

Si₂H₄

Disilene

289

Si₂H₄

Disilene

290

CH₃BH₂

methylborane

¹A^'

C_s

291

C₂H₅

Ethyl radical

²A^'

C_s

292

C₂H₅^-

Ethyl anion

¹A^'

C_s

293

C₂H₆

Ethane

¹A_1g

D_3d

294

C₂H₆

Ethane

¹A₁^'

D_3h

295

C₂H₆⁺

ethane cation

²B_g

C_2h

296

Si₂H₆

disilane

¹E_u

D_3d

297

C₂H₇⁺

Ethane, protonated

¹A

C₂

298

LiN

Lithium Nitride

³Σ

C_∞v

299

LiP

Lithium monophosphide

300

LiP

Lithium monophosphide

301

BeN

Beryllium mononitride

⁴Σ

C_∞v

302

BeN

Beryllium mononitride

²Π

C_∞v

303

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

304

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

305

MgN

Magnesium Nitride

306

MgN

Magnesium Nitride

307

Boron monophosphide

³Π

C_∞v

308

Boron monophosphide

¹Σ

C_∞v

309

AlP

Aluminum monophosphide

³Σ

C_∞v

310

AlP

Aluminum monophosphide

³Π

C_∞v

311

AlP

Aluminum monophosphide

¹Σ

C_∞v

312

GaN

Gallium mononitride

³Π

C_∞v

313

GaN

Gallium mononitride

¹Σ

C_∞v

314

GaP

Gallium monophosphide

³Σ

C_∞v

315

GaP

Gallium monophosphide

¹Σ

C_∞v

316

GaAs

Gallium arsenide

³Π

317

GaAs

Gallium arsenide

¹Σ

318

boron nitride

³Π

C_∞v

319

boron nitride

¹Σ

C_∞v

320

Cyano radical

²Σ

C_∞v

321

CN^-

cyanide anion

¹Σ

C_∞v

322

SiP

Silicon monophosphide

²Π

C_∞v

323

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

324

N₂

Nitrogen diatomic

325

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

326

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

327

Phosphorus mononitride

¹Σ

C_∞v

328

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

329

AsN

Arsenic mononitride

¹Σ

C_∞v

330

AsP

Arsenic monophosphide

¹Σ

C_∞v

331

HCN

Hydrogen cyanide

¹Σ

C_∞v

332

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

333

HNC⁺

hydrogen isocyanide cation

334

HCP⁺

Phosphaethyne cation

335

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

336

LiNH₂

lithium amide

337

HBNH

Boranimine

¹Σ

C_∞v

338

CNH₂

Aminomethylidyne radical

²B₂

C_2v

339

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

340

HCNH

methyleneazane

²A^'

CS cis

341

HCNH

methyleneazane

²A^'

CS trans

342

H₂NN

Isodiazene

343

N₂H₂

(E)-diazene

¹A_g

C_2h

344

N₂H₂

(Z)-Diazene

¹A₁

C_2v

345

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

346

CH₂NH

Methanimine

¹A^'

C_s

347

CH₂NH⁺

Methanimine cation

348

CHNH₂

aminomethylene

349

CHNH₂⁺

Aminocarbene cation

350

CH₂PH

Phosphaethene

¹A^'

C_s

351

BH₂NH₂

Boranamine

352

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

353

N₂H₄

Hydrazine

¹A

C₂

354

N₂H₄⁺

hydrazine cation

²A_G

C_2h

355

CH₃NH₂

methyl amine

¹A^'

C_s

356

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

357

SiH₃NH₂

Silane, amino

358

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

359

BH₃PH₃

borane phosphine

360

BH₃NH₃

borane ammonia

¹A₁

C_3v

361

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

362

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

363

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

364

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

365

N₂H₇⁺

ammonia ammonium dimer

366

LiO

lithium oxide

²Σ

C_∞v

367

LiS

Lithium monosulfide

²Π

C_∞v

368

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

369

NaO

sodium monoxide

²Σ

C_∞v

370

Potassium monoxide

²Σ

C_∞v

371

KO⁺

Potassium monoxide cation

³Σ

C_∞v

372

NaS

Sodium sulfide

²Π

C_∞v

373

LiSe

Lithium monoselenide

374

BeO

beryllium oxide

¹Σ

C_∞v

375

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

376

CaO

Calcium monoxide

¹Σ

C_∞v

377

CaS

Calcium sulfide

¹Σ

C_∞v

378

boron monoxide

²Σ

C_∞v

379

ScO

Scandium monoxide

²Σ

C_∞v

380

GaO

Gallium monoxide

²Σ

C_∞v

381

GaS

Gallium monosulfide

382

Carbon monoxide

¹Σ

C_∞v

383

Carbon monoxide

³Π

C_∞v

384

CO^-

carbon monoxide anion

²Π

C_∞v

385

CO⁺

carbon monoxide cation

²Σ

C_∞v

386

SiO

Silicon monoxide

¹Σ

C_∞v

387

SiS

silicon monosulfide

¹Σ

C_∞v

388

TiO

Titanium monoxide

³Δ

C_∞v

389

CSe

Carbon monoselenide

¹Σ

C_∞v

390

GeO

Germanium monoxide

¹Σ

C_∞v

391

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

392

GeS

Germanium monosulfide

¹Σ

C_∞v

393

SiSe

Silicon Monoselenide

394

SiSe⁺

Silicon Monoselenide cation

395

GeSe

Germanium monoselenide

396

Nitric oxide

²Π

C_∞v

397

NO^-

nitric oxide anion

³Σ

C_∞v

398

NO⁺

nitric oxide cation

¹Σ

C_∞v

399

Mononitrogen monosulfide

²Π

C_∞v

400

NS^-

nitrogen sulfide anion

³Σ

C_∞v

401

Phosphorus monoxide

²Π

C_∞v

402

phosphorus sulfide

²Σ

C_∞v

403

Vanadium monoxide

⁴Σ^-

404

AsS

Arsenic monosulfide

²Π

C_∞v

405

PSe

Phosphorus monoselenide

²Π

C_∞v

406

AsSe

Arsenic monoselenide

²Π

C_∞v

407

O₂

Oxygen diatomic

³Σ_g

D_∞h

408

O₂

Oxygen diatomic

¹Δ_g

D_∞h

409

O₂^-

oxygen diatomic anion

²Π

D_∞h

410

O₂^--

dioxygen dianion

411

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

412

Sulfur monoxide

³Σ

C_∞v

413

Sulfur monoxide

¹Σ

C_∞v

414

SO⁺

sulfur monoxide cation

²Π

C_∞v

415

S₂

Sulfur diatomic

³Σ_g

D_∞h

416

SeO

Selenium monoxide

³Σ

C_∞v

417

Se₂

Selenium diatomic

³Σ_g

D_∞h

418

LiOH

lithium hydroxide

¹Σ

C_∞v

419

KOH

Potassium hydroxide

¹Σ

C_∞v

420

BeOH

beryllium monohydroxide

²A^'

C_s

421

BeOH

beryllium monohydroxide

²Σ

C_∞v

422

HBO

Boron hydride oxide

¹Σ

C_∞v

423

HBS

hydrogen boron sulfide

¹Σ

C_∞v

424

COH

Hydroxymethylidyne

425

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

426

HCO

Formyl radical

²A^'

C_s

427

HCO^-

formyl anion

¹A^'

C_s

428

HCO⁺

Formyl cation

¹Σ

C_∞v

429

HNO

Nitrosyl hydride

¹A^'

C_s

430

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

431

NOH

Hydroxyimidogen

³A^"

C_s

432

NOH⁺

O-protonated nitric oxide

²A^'

C_s

433

HO₂

Hydroperoxy radical

²A^"

C_s

434

HO₂⁺

Hydroperoxy cation

³A^"

C_s

435

HSO⁺

Sulfur Monoxide, S-protonated

436

SOH

Sulfur Hydroxide

437

SOH⁺

Sulfur Monoxide, protonated

438

HS₂

Thiosulfeno radical

²A^"

C_s

439

H₂CO

Formaldehyde

¹A₁

C_2v

440

H₂CO^-

formaldehyde anion

²A^'

C_s

441

H₂CO^-

formaldehyde anion

442

H₂CO⁺

formaldehyde cation

²B₂

C_2v

443

HOCH

hydroxycarbene

¹A^'

CS trans

444

HOCH

hydroxycarbene

¹A^'

CS cis

445

H₂CS

Thioformaldehyde

¹A₁

C_2v

446

H₂CS^-

thioformaldehyde anion

447

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

448

H₂CSe

Selenoformaldehyde

449

H₂NO

nitroxide

²B₁

C_2v

450

H₂NO

nitroxide

²A^'

C_s

451

H₂O₂

Hydrogen peroxide

¹A

C₂

452

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

453

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

454

H₂OO

water oxide

455

HOSH

hydrogen thioperoxide

456

H₂S₂

Disulfane

¹A

C₂

457

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

458

H₂Se₂

hydrogen diselenide

459

CH₂OH

Hydroxymethyl radical

²A

C₁

460

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

461

CH₃O^-

methoxy anion

¹A₁

C_3v

462

CH₃O⁺

Methoxy cation

³A₁

C_3v

463

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

464

NH₂OH

hydroxylamine

¹A^'

C_s

465

NH₂OH⁺

Hydroxylamine cation

466

NH₃O

Ammonia Oxide

¹A₁

C_3v

467

H₂POH

Phosphinous acid

¹A₁^'

CS trans

468

H₂POH

Phosphinous acid

¹A₁^'

CS cis

469

H₃PO

Phosphine oxide

¹A₁

C_3v

470

NH₂SH

Thiohydroxylamine

471

NH₂SH

Thiohydroxylamine

472

NH₃S

sulfidoazane

473

CH₃OH

Methyl alcohol

¹A^'

C_s

474

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

475

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

476

CH₃OH⁺

Methyl alcohol cation

²A

C₁

477

CH₃SH

Methanethiol

¹A^'

C_s

478

CH₃SH⁺

Methanethiol cation

²A^"

C_s

479

SiH₃OH

silanol

480

NH₂OH₂⁺

protonated hydroxylamine

481

NH₃OH⁺

N-protonated hydroxylamine

482

H₂OH₂O

water dimer

¹A^'

C_s

483

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

484

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

485

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

486

LiF

lithium fluoride

¹Σ

C_∞v

487

LiCl

lithium chloride

¹Σ

C_∞v

488

NaF

sodium fluoride

¹Σ

C_∞v

489

NaF⁺

sodium fluoride cation

²Σ

C_∞v

490

NaCl

Sodium Chloride

¹Σ

C_∞v

491

LiBr

Lithium Bromide

¹Σ

C_∞v

492

LiF⁺

lithium fluoride cation

²Π

C_∞v

493

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

494

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

495

TiCl

Titanium Monochloride

⁴Σ

C_∞v

496

ZnF

Zinc monofluoride

²Σ

C_∞v

497

CaBr

Calcium monobromide

498

Boron monofluoride

¹Σ

C_∞v

499

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

500

AlCl

Aluminum monochloride

¹Σ

C_∞v

501

ScF

Scandium monofluoride

¹Σ

C_∞v

502

BBr

Boron monobromide

¹Σ

C_∞v

503

GaF

Gallium monofluoride

¹Σ

C_∞v

504

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

505

AlBr

Aluminum monobromide

506

GaCl

Gallium monochloride

¹Σ_G

C_∞v

507

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

508

GaBr

Gallium monobromide

509

Fluoromethylidyne

²Π

C_∞v

510

SiF

silicon monofluoride

²Π

C_∞v

511

SiF^-

silicon monofluoride anion

³Σ

C_∞v

512

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

513

SiCl

Clorosilylidyne

²Π

C_∞v

514

CBr

Carbon monobromide

²Π

C_∞v

515

GeF

Germanium monofluoride

²Π

C_∞v

516

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

517

GeCl

Germanium monochloride

²Π

C_∞v

518

GeCl⁺

Germanium monochloride cation

519

SiBr

Silicon monobromide

²Π

C_∞v

520

SiBr⁺

Silicon monobromide cation

521

NCl

nitrogen monochloride

³Σ

C_∞v

522

AsF

Arsenic monofluoride

³Σ

C_∞v

523

AsF

Arsenic monofluoride

¹Δ

C_∞v

524

NBr

nitrogen monobromide

³Σ^-

C_∞v

525

AsCl

Arsenic monochloride

³Σ

C_∞v

526

PBr

Phosphorus monobromide

527

Oxygen monofluoride

²Π

C_∞v

528

ClO

Monochlorine monoxide

²Π

C_∞v

529

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

530

Monosulfur monofluoride

²Π

C_∞v

531

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

532

SCl

sulfur monochloride

²Π

C_∞v

533

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

534

BrO

Bromine monoxide

²Π

C_∞v

535

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

536

BrO⁺

Bromine monoxide cation

537

SeF

Selenium monofluoride

²Π

C_∞v

538

SBr

Sulfur monobromide radical

539

SBr⁺

Sulfur monobromide cation

540

SeCl

Selenium monochloride

²Π

C_∞v

541

SeBr

Selenium monobromide

542

BrCl

Bromine monochloride

¹Σ

C_∞v

543

F₂

Fluorine diatomic

¹Σ_g

D_∞h

544

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

545

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

546

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

547

ClF⁺

clorine monofluoride cation

²Π

C_∞v

548

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

549

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

550

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

551

BrF

Bromine monofluoride

¹Σ

C_∞v

552

Br₂

Bromine diatomic

¹Σ_g

D_∞h

553

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

554

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

555

HCF

Fluoromethylene

¹A^'

C_s

556

HCF

Fluoromethylene

³A^"

C_s

557

HCCl

Chloromethylene

¹A^'

C_s

558

HCCl

Chloromethylene

³A^"

C_s

559

HSiF

fluorosilylene

560

HSiCl

Chlorosilylene

561

HSiBr

monobromosilylene

562

CHBr

bromomethylene

³A^"

C_s

563

HOF

Hypofluorous acid

¹A^'

C_s

564

HOCl

hypochlorous acid

¹A^'

C_s

565

HOCl⁺

hypochlorous acid cation

566

HOBr

Hypobromous acid

¹A^'

C_s

567

HOBr⁺

Hypobromous acid cation

²A^"

C_s

568

F₂H⁺

Fluorine, protonated

¹A^'

C_s

569

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

570

ClFH⁺

Chlorine fluoride, F-protonated

571

FClH⁺

Chlorine fluoride, Cl-protonated

572

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

573

CH₂Br

bromomethyl radical

²A^'

C_s

574

CH₂Br

bromomethyl radical

575

CH₂F

fluoromethyl radical

²A

C_s

576

CH₂F⁺

fluoromethyl cation

577

CH₂Cl⁺

chloromethyl cation

578

CH₂Cl

chloromethyl radical

²A^'

C_s

579

CH₂Cl

chloromethyl radical

²B₁

C_2v

580

NH₂Cl

chloramine

¹A^'

C_s

581

CH₃F⁺

methyl fluoride cation

582

CD₃F

methylfluoride-d3

¹A₁

C_3v

583

CH₃F

Methyl fluoride

¹A₁

C_3v

584

CD₃Cl

methyl chloride d3

¹A₁

C_3v

585

CH₃Cl

Methyl chloride

¹A₁

C_3v

586

SiH₃F

monofluorosilane

¹A₁

C_3v

587

SiH₃Cl

chlorosilane

¹A₁

C₁

588

CH₃Br

methyl bromide

¹A₁

C_3v

589

GeH₃F

monofluorogermane

590

GeH₃Cl

monochlorogermane

591

SiH₃Br

bromosilane

¹A₁

C_3v

592

NH₃Cl⁺

protonated monochloroammonia

593

CH₃ClH⁺

methyl chloride, protonated

594

NH₄Cl

Ammonium chloride

595

LiNe⁺

Lithium Neon cation

596

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

597

Ar₂

Argon diatomic

¹S_g

D_∞h

598

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

599

Li₃

Lithium trimer

²B₂

C_2v

600

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

601

C₃

carbon trimer

¹Σ_g

D_∞h

602

C₃

carbon trimer

¹A₁

C_2v

603

SiC₂

Silicon dicarbide

604

C₃H₃

cyclopropenyl radical

²A^'

C_s

605

C₃H₄

cyclopropene

¹A₁

C_2v

606

CH₂CCH₂

allene

¹A₁

D_2d

607

CH₃CCH

propyne

¹A^'

C_3v

608

C₃H₅

Allyl radical

²A₂

C_2v

609

C₃H₅

Allyl radical

²A^"

C_s

610

C₃H₅⁺

Allyl cation

¹A₁

C_2v

611

CH₃CHCH

1-propenyl radical

²A^'

C_s

612

C₃H₆

Cyclopropane

¹A₁^'

D_3h

613

CH₂CHCH₃

Propene

¹A^'

C_s

614

C₃H₇

n-Propyl radical

²A^"

C₁

615

C₃H₇⁺

cyclopropane, protonated

616

CH₃CHCH₃

Isopropyl radical

²A

C₂

617

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

618

C₃H₈

Propane

¹A₁

C_2v

619

Si₃H₈

trisilane

620

LiCN

lithium cyanide

¹Σ

C*V LiCN

621

LiCN

lithium cyanide

¹A^'

C_s

622

LiCN

lithium cyanide

¹Σ

C*V LiNC

623

NaCN

Sodium Cyanide

¹Σ

C_∞v

624

NaCN

Sodium Cyanide

¹A

C_s

625

NaCN

Sodium Cyanide

¹Σ

C_∞v

626

KCN

Potassium cyanide

¹Σ

C_∞v

627

KCN

Potassium cyanide

¹Σ

C_∞v

628

KCN

Potassium cyanide

¹A^'

C_s

629

ZnCN

Zinc monocyanide

²Σ

C_∞v

630

ZnNC

Zinc isocyanide

²Σ

C_∞v

631

AlCN

Aluminum monocyanide

632

AlNC

Aluminum isocyanide

633

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

634

CNN

Diazocarbene

635

NCN

Cyanoimidogen

³Σ_g

D_∞h

636

NCN

Cyanoimidogen

¹Σ_g

D_∞h

637

N₃

azide radical

²Π_g

D_∞h

638

N₃⁺

azide cation

³Σ_g

D_∞h

639

N₃⁺

azide cation

³Σ

C_∞v

640

HCCN

cyanomethylene

³A^"

C_s

641

HCCN

cyanomethylene

³Σ

C_∞v

642

HCCN

cyanomethylene

643

HN₃

hydrogen azide

¹A^'

C_s

644

HN₃⁺

Hydrazoic acid cation

645

HNCNH

diiminomethane

¹A

C₂

646

NH₂CN

cyanamide

¹A₁

C_2v

647

HNNNH⁺

1,2-Triazadienium

648

NH₂NN⁺

hydrazoic acid, protonated

649

CH₃CN

Acetonitrile

¹A₁

C_3v

650

CH₃CN^-

acetonitrile anion

²E

C_3v

651

CH₃CN^-

acetonitrile anion

²A^'

C_s

652

CHNCH₂

2H-Azirine

653

CHNHCH

1H-Azirine

654

H₂CCNH

Ethenimine

655

H₂CNCH

methyleneaminomethylene

656

HCCNH₂

Ethynamine

657

HCNCH₂⁺

2H-Azirine cation

658

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

659

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

660

NH₂CNH⁺

cyanamide, cn protonated

661

NH₃CN⁺

cyanamide, amine protonated

662

CH₂CHNH

vinylazine

²A^"

CS cis

663

CH₂CHNH

vinylazine

²A^"

CS trans

664

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

665

CH₃CHNH

ethanimine

¹A^'

CS NH down

666

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

667

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

668

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

669

CH₃CH₂NH₂

Ethylamine

670

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

671

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

672

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

673

Li₂O

dilithium oxide

¹Σ_g

D_∞h

674

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

675

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

676

Li₂S

dilithium sulfide

¹A₁

C_2v

677

Na₂O

disodium monoxide

¹Σ_g

Linear

678

Na₂O

disodium monoxide

¹A₁

C_2v

679

Na₂S

Sodium sulfide

680

Na₂S

Sodium sulfide

681

LiO₂

Lithium dioxide

682

NaO₂

Sodium superoxide

683

CCO

Dicarbon monoxide

³Σ

C_∞v

684

CCO

Dicarbon monoxide

¹Π

C_∞v

685

NCO

isocyanato radical

²Π

C_∞v

686

N₂O

Nitrous oxide

¹Σ

C_∞v

687

N₂O^-

Nitrous oxide anion

²A^'

C_s

688

NNS

Nitrogen sulfide

¹Σ

C_∞v

689

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

690

CO₂

Carbon dioxide

¹Σ_g

D_∞h

691

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

692

OCS

Carbonyl sulfide

¹Σ

C_∞v

693

CS₂

Carbon disulfide

¹Σ_g

D_∞h

694

CS₂^-

Carbon disulfide anion

²A₁

C_2v

695

TiO₂

Titanium dioxide

¹A₁

C_2v

696

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

697

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

698

OCSe

Carbonyl selenide

¹Σ

C_∞v

699

SCSe

Carbon sulfide selenide

700

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

701

CSe₂

Carbon diselenide

¹A₁

D_∞h

702

NO₂

Nitrogen dioxide

²A₁

C_2v

703

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

704

NSO

sulfinyl amidogen

705

SNO

Nitrogen oxide sulfide

706

AsO₂

Aresenic dioxide

²A₁

C_2v

707

O₃

Ozone

¹A₁

C_s

708

SO₂

Sulfur dioxide

¹A₁

C_2v

709

SSO

Disulfur monoxide

¹A^'

C_s

710

S₃

Sulfur trimer

¹A₁

C_2v

711

S₃

Sulfur trimer

712

S₃^-

Sulfur trimer anion

²B₁

C_2v

713

S₃⁺

Sulfur trimer cation

²B₂

C_2v

714

SeO₂

Selenium dioxide

¹A₁

C_2v

715

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

716

HCCO

ketenyl radical

²Π

C_∞v

717

HCCO

ketenyl radical

²A^"

C_s

718

HCNO

fulminic acid

¹Σ

C_∞v

719

HCNO

fulminic acid

¹A^'

C_s

720

HNCS

Isothiocyanic acid

721

HSCN

thiocyanic acid

¹A^'

C_s

722

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

723

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

724

HCOO

formate neutral radical

²A^'

C_s

725

HOCO

Hydrocarboxyl radical

¹A^'

cis

726

HOCO

Hydrocarboxyl radical

¹A^'

trans

727

O₃H⁺

protonated ozone

¹A^'

C_s

728

O₃H⁺

protonated ozone

729

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

730

C₂H₂O

Oxirene

¹A₁

C_2v

731

CH₂CO

Ketene

¹A₁

C_2v

732

CH₂CS

Thioketene

733

Be(OH)₂

Beryllium hydroxide

734

Be(OH)₂

Beryllium hydroxide

735

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

736

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

737

NH₂NO

Nitrosamide

¹A

C₁

738

H₂COO

Dioxymethyl radical

²A^'

C_s

739

H₂COO⁺

dioxymethyl cation

²A^'

C_s

740

HCOOH

Formic acid

¹A^'

C_s

741

HCOOH

Formic acid

742

H₂O₃

Hydrogen trioxide

¹A

C₂

743

HSSSH

trisulfane

¹A

C₂

744

HSSSH

trisulfane

¹A^'

C_s

745

NaOCH₃

Sodium methoxide

¹A₁

C_3v

746

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

747

BH₃CO

Borane carbonyl

¹A₁

C_3v

748

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

749

CH₂COH⁺

ketene, protonated

750

CH₂NOH

formaldoxime

¹A^'

C_s

751

CH₃NO

nitrosomethane

¹A^'

C_s

752

CHONH₂

formamide

¹A^'

Planar

753

CHONH₂

formamide

¹A

Non-Planar

754

CNOH₃

1,2-oxaziridine

¹A

C₁

755

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

756

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

757

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

758

CHSNH₂

thioformamide

759

NHCHSH

Methanimidothioic acid

760

C₂H₄O

Ethylene oxide

¹A₁

C_2v

761

C₂H₄O⁺

ethylene oxide cation

762

CH₃CHO

Acetaldehyde

¹A^'

C_s

763

CH₃CHO⁺

acetaldehyde cation

764

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

765

C₂H₄S

Thiirane

¹A₁

C_2v

766

CH₂CHSH

Ethenethiol

767

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

768

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

769

NH₂CHOH⁺

Formamide, O-protonated

770

CH₂(OH)₂

methanediol

¹A

C₂

771

CH₃SSH

Hydrogen methyl disulfide

772

HSCH₂SH

Methanedithiol

773

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

774

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

775

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

776

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

777

NH₂CH₂OH

aminomethanol

778

CH₃CH₂SH

ethanethiol

¹A^'

C_s

779

CH₃CH₂SH

ethanethiol

¹A

C₁

780

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

781

CH₃SCH₃⁺

dimethyl sulfide cation

782

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

783

CuF₂

Copper difluoride

²Π_g

D_∞h

784

CNF

iso cyanogen fluoride

¹Σ

C_∞v

785

BrCN

Cyanogen bromide

¹Σ

C_∞v

786

FBO

Boron monofluoride monoxide

787

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

788

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

789

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

790

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

791

BeBr₂

Beryllium bromide

792

CaBr₂

Calcium dibromide

793

FCO

Carbonyl fluoride

²A^'

C_s

794

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

795

ClCO

carbonyl monochloride

²A^'

C_s

796

BF₂

Boron difluoride radical

²A₁

C_2v

797

FNO

Nitrosyl fluoride

¹A^'

C_s

798

ClNO

Nitrosyl chloride

¹A^'

C_s

799

FNS

Thionitrosyl fluoride

¹A^'

C_s

800

FSN

Thiazyl fluoride

¹A^'

C_s

801

OPCl

Phosphorus oxychloride

802

CF₂

Difluoromethylene

¹A₁

D_∞h

803

CFCl

chlorofluoromethylene

¹A^'

C_s

804

SiF₂

Silicon difluoride

¹A₁

C_2v

805

SiF₂

Silicon difluoride

³B₁

C_2v

806

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

807

GeF₂

Germanium difluoride

¹A₁

C_2v

808

GeCl₂

Germanium dichloride

¹A₁

C_2v

809

CBr₂

dibromomethylene

¹A₁

C_2v

810

CBr₂

dibromomethylene

³B₁

C_2v

811

FOO⁺

Fluorine dioxide cation

812

OClO

Chlorine dioxide

²B₁

D_∞h

813

OClO^-

Chlorine dioxide anion

¹A^'

C_s

814

ClSO

Sulfur chloride oxide

²A^"

C_s

815

BrOO

Bromine dioxide

816

OBrO

Bromine dioxide radical

²B₁

C_2v

817

PF₂

Phosphorus difluoride

818

PF₂⁺

Phosphorus difluoride cation

819

FClO

chlorosyl fluoride

¹A^'

C_s

820

ClOF

Chlorine hypofluorite

¹A^'

C_s

821

SF₂

sulfur difluoride

¹A₁

C_2v

822

SF₂^-

sulfur difluoride anion

²A^'

C_s

823

SF₂^-

sulfur difluoride anion

²Π

D_∞h

824

SCl₂

Sulfur dichloride

¹A₁

C_2v

825

SeF₂

Selenium difluoride

826

SeCl₂

Selenium Dichloride

827

SBr₂

Sulfur dibromide

828

SeBr₂

Selenium dibromide

829

F₃^-

trifluoride anion

¹Σ_g

D_∞h

830

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

831

Br₃^-

tribromide anion

832

SFCl

Sulfur chloride fluoride

833

HCCF

Fluoroacetylene

¹Σ

C_∞v

834

HCCCl

Chloroacetylene

¹Σ

C_∞v

835

HCCBr

bromoacetylene

¹Σ

C_∞v

836

HFCO⁺

formyl fluoride cation

²A^'

C_s

837

CHCl₂

dichloromethyl radical

²B₁

C_2v

838

CHCl₂

dichloromethyl radical

²A^'

C_s

839

CHF₂

difluoromethyl radical

²A

C_s

840

CHF₂⁺

difluoromethyl cation

841

CHFCl

Chlorofluoromethyl radical

842

CHFCl⁺

Chlorofluoromethyl cation

843

CHCl₂⁺

dichloromethyl cation

844

CHBr₂

dibromomethyl radical

845

NHF₂

difluoramine

846

NHCl₂

dichloroamine

847

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

848

SiH₂F₂

difluorosilane

849

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

850

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

851

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

852

CH₂Br₂

dibromomethane

¹A₁

C_2v

853

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

854

CH₃MgBr

Methyl Magnesium Bromide

855

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

856

CH₂FOH

fluoromethanol

857

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

858

CHClCH₃

1-chloroethyl radical

²A

C₁

859

C₂H₅Br

Ethyl bromide

¹A^'

C_s

860

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

861

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

862

C₄

Carbon tetramer

³Σ_g

D_∞h

863

C₄

Carbon tetramer

864

C₄H₂

Diacetylene

¹Σ_g

D_∞h

865

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

866

C₄H₄

cyclobutadiene

¹A_g

D_2h

867

C₄H₄

Tetrahedrane

868

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

869

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

870

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

871

C₄H₈

methylcyclopropane

¹A^'

C_s

872

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

873

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

874

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

875

Li₃N

trilithium nitride

¹A^'

D_3h

876

Li₃N

trilithium nitride

¹A₁

C_3v

877

C₂N₂

Cyanogen

¹Σ_g

D_∞h

878

As₄

Arsenic tetramer

¹A₁

T_d

879

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

880

H₂CNCN

cyanamide, methylene

881

HNCCNH

Ethenediimine

882

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

883

CH₃N₃

methyl azide

¹A^'

C_s

884

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

885

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

886

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

887

C₂H₅CN

ethyl cyanide

¹A^'

C_s

888

CH₅N₃

Guanidine

¹A

C₁

889

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

890

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

891

H₂NCHCHNH₂

diaminoethylene

892

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

893

CH₆N₃⁺

guanidinium

¹A₁

D₃

894

CH₇N₃

triaminomethane

895

C₄H₈

cyclobutane

¹A₁

D_2d

896

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

897

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

898

N(SiH₃)₃

trisilylamine

899

(CH₃)₃NH⁺

protonated trimethyl amine

900

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

901

K₂O₂

dipotassium dioxide

902

C₃O

Tricarbon monoxide

¹Σ

C_∞v

903

ONNO

NO dimer

¹A_g

trans C2H

904

ONNO

NO dimer

¹A₁

cis C2V

905

S₂N₂

Disulfur dinitride

¹A_G

D_2h

906

CS₃^--

Carbonotrithioate

907

NO₃^-

nitrate anion

¹A₁^'

D_3h

908

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

909

SO₃

Sulfur trioxide

¹A₁^'

D_3h

910

SO₃^--

Sulfate dianion

911

SeO₃

selenium trioxide

¹A₁^'

D_3h

912

S₄

Sulfur tetramer

913

S₄

Sulfur tetramer

914

S₄

Sulfur tetramer

915

HNO₃

Nitric acid

¹A^'

C_s

916

NH₂NO₂

nitramide

¹A^'

C_s

917

C₃H₂O

Propadienal

918

C₃H₂O

Propadienal

919

C₂H₂O₂

Ethanedial

¹A_g

C_2h

920

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

921

H₂SO₃

Sulfurous acid

¹A^'

C_s

922

CH₃NCO

methylisocyante

923

HOCH₂CN

cyanomethanol

924

CH₃NO₂

Methane, nitro-

¹A^'

C_s

925

NH₂COOH

Carbamic acid

¹A^'

C_s

926

NH₂COOH

Carbamic acid

¹A

C₁

927

H₃AlO₃

Aluminum hydroxide

928

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

929

CH₂CHCHO

Acrolein

¹A^'

C_s

930

CH₂CHCHO

Acrolein

931

NH₂CONH₂

Urea

¹A

C₂

932

NH₂CONH₂

Urea

¹A^'

C_s

933

NH₂CONH₂

Urea

¹A₁

C_2v

934

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

935

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

936

CH₃COCH₂

Acetonyl radical

²A^"

C_s

937

CH₂C(OH)NH₂

1-amino vinyl alchohol

938

CH₃C(OH)=NH

Ethaninidic acid

939

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

940

HCONHCH₃

N-methylformamide

¹A^'

CS cis

941

HCONHCH₃

N-methylformamide

¹A^'

CS trans

942

CH₃CSNH₂

Ethanethioamide

943

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

944

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

945

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

946

C₃H₅OH

Cyclopropanol

¹A

C₁

947

C₃H₆O

2-Propen-1-ol

¹A

C₁

948

C₃H₆O

Acetone enol

¹A^'

C_s

949

C₃H₆O

Oxetane

¹A₁

C_2v

950

C₃H₆O

Oxetane

¹A^'

C_s

951

CH₃CH₂CHO

Propanal

¹A^'

C_s

952

CH₃COCH₃^-

acetone anion

²A^'

C_s

953

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

954

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

955

C₃H₇OH

1-Propanol

956

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

957

Li₂F₂

Lithium fluoride dimer

958

FNO₂

Nitryl fluoride

¹A₁

C_2v

959

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

960

ClONO

chlorine nitrite

¹A^'

CS cis

961

CF₂O

Carbonic difluoride

¹A₁

C_2v

962

CF₂O⁺

Carbonic difluoride cation

963

Cl₂CS

Thiophosgene

¹A₁

C_2v

964

BF₃

Borane, trifluoro-

¹A^'

D_3h

965

BF₃⁺

boron trifluoride cation

²B₂

C_2v

966

BF₃⁺

boron trifluoride cation

967

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

968

BClF₂

Chlorodifluoroborane

969

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

970

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

971

BCl₃⁺

Boron Trichloride cation

972

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

973

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

974

BBr₃

Boron tribromide

¹A₁^'

D_3h

975

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

976

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

977

CF₂Cl

difluorochloromethyl radical

978

SiF₃

Silicon trifluoride radical

²A₁

C_3v

979

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

980

CFCl₂

dichlorofluoromethyl radical

981

CBr₃

tribromomethyl radical

982

FOOF

Perfluoroperoxide

¹A

C₂

983

ClO₂F

Chloryl fluoride

¹A^'

C_s

984

F₂SO

Thionyl Fluoride

¹A^'

C_s

985

ClOOCl

Dichlorine dioxide

¹A

C₂

986

SSCl₂

Thiothionyl chloride

987

NF₃

Nitrogen trifluoride

¹A₁

C_3v

988

NCl₃

nitrogen trichloride

¹A₁

C_3v

989

AsCl₃

Arsenous trichloride

¹A₁

C_3v

990

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

991

PBr₃

Phosphorus tribromide

¹A₁

C_3v

992

SF₃

Sulfur trifluoride

²A^'

C_s

993

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

994

ClF₃

Chlorine trifluoride

¹A₁

C_2v

995

HClO₃

Chloric Acid

¹A^'

C_s

996

HClO₃

Chloric Acid

¹A

C₁

997

CHF₃

Methane, trifluoro-

¹A₁

C_3v

998

SiHF₃

trifluorosilane

999

CDCl₃

trichloromethane-d

¹A₁

C_3v

1000

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1001

CHFClBr

fluorochlorobromomethane

¹A

C₁

1002

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1003

CHBr₂F

dibromofluoromethane

1004

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1005

AsF₃H⁺

Arsenic trifluoride, protonated

1006

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1007

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1008

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1009

CHBrCHBr

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

1010

CHBrCHBr

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

1011

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1012

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1013

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1014

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1015

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1016

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1017

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1018

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1019

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1020

CH₂CHCH₂F

Allyl Fluoride

1021

CH₂CHCH₂F

Allyl Fluoride

1022

CH₃CHCHF

trans-1-Fluoro-1-propene

1023

CH₂FCH₂OH

2-fluoroethanol

1024

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1025

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1026

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1027

CH₂FCH₂CH₃

1-Fluoropropane

1028

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1029

B₅H₉

pentaborane9

1030

C₅H₄

pentatetraene

1031

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1032

C₅H₆

Propellane

¹A₁

D_3h

1033

C₅H₈

1-pentyne

¹A^'

C_s

1034

C₅H₈

Bicyclo[1.1.1]pentane

1035

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1036

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1037

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1038

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1039

C₄H₄N

pyrrolide radical

²A₂

C_2v

1040

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1041

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1042

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1043

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1044

C₄H₅N

Pyrrole

¹A₁

C_2v

1045

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1046

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1047

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1048

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1049

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1050

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1051

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1052

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1053

B₂O₃

diboron trioxide

1054

B₂O₃

diboron trioxide

1055

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1056

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1057

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1058

HOONO₂

peroxy nitric acid

¹A

C₁

1059

HSO₄^-

bisulfate anion

¹A^'

C_s

1060

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1061

CHOCOOH

oxo acetic acid

¹A^'

C_s

1062

CHOOCHO

diformyl ether

1063

H₂SO₄

Sulfuric acid

¹A

C₁

1064

H₂SeO₄

Selenic acid

¹A

C₂

1065

C₃H₃NO

Isoxazole

¹A^'

C_s

1066

C₃H₃NO

Oxazole

¹A^'

C_s

1067

C₃H₃NS

Thiazole

1068

H₃PO₄

Phosphoric Acid

¹A

C₃

1069

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1070

C₄H₄Se

selenophene

1071

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1072

HOCHCCHOH

allenediol

¹A

C₂

1073

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1074

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1075

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1076

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1077

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1078

CH₂CHSCHCH₂

Divinyl sulfide

1079

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1080

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1081

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1082

C₄H₁₀O

1-Butanol

¹A^'

C_s

1083

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1084

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1085

C₄H₉SH

1-Butanethiol

1086

ClONO₂

Chlorine nitrate

¹A^'

C_s

1087

BrONO₂

Bromine nitrate

¹A^'

C_s

1088

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1089

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1090

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1091

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1092

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1093

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1094

CBrCl₂F

bromodichlorofluoromethane

1095

CBr₂ClF

dibromochlorofluoromethane

1096

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1097

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1098

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1099

CBr₄

Carbon tetrabromide

¹A₁

T_d

1100

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1101

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1102

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1103

SeF₄

Selenium tetrafluoride

1104

SCl₄

Sulfur tetrachloride

1105

HClO₄

perchloric acid

¹A

C_s

1106

CF₃OH

trifluoromethanol

¹A^'

C_s

1107

CH₂ClCCCl

1,3-dichloropropyne

1108

CHCl₂CCH

3,3-dichloropropyne

1109

CHCl₂CHO

dichloroacetaldehyde

1110

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1111

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1112

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1113

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1114

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1115

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1116

CH₂FCH₂CH₂F

1,3-difluoropropane

1117

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1118

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1119

C₂H₂N₂O

Furazan

1120

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1121

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1122

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1123

C₆H₅^-

phenyl anion

¹A₁

C_2v

1124

C₆H₆

Prismane

1125

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1126

C₆H₆

Benzvalene

¹A₁

C_2v

1127

C₆H₆

Dewar Benzene

1128

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1129

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1130

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1131

C₆H₈

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

¹A^'

C_2h

1132

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1133

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1134

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1135

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1136

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1137

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1138

C₆H₁₂

hex-1-ene

¹A^'

C_s

1139

N₃P₃

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

1140

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1141

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1142

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1143

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1144

C₃H₂O₃

vinylene carbonate

1145

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1146

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1147

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1148

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1149

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1150

C₅H₆O

2H-Pyran

1151

C₅H₆O

2-methylfuran

¹A^'

C_s

1152

C₅H₆O

3-Methylfuran

¹A^'

C_s

1153

C₅H₆O

Pentadienal

1154

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1155

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1156

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1157

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1158

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1159

C₅H₈O

Cyclopentanone

¹A

C₂

1160

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1161

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1162

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1163

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1164

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1165

C₄F₂

difluorobutadiyne

1166

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1167

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1168

C₂ClF₃

Ethene, chlorotrifluoro-

1169

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1170

CFClCClF

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

¹A_G

C_2h

1171

CFClCFCl

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

¹A₁

C_2v

1172

C₂Br₄

tetrabromoethene

1173

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1174

SiF₅^-

silicon pentafluoride anion

1175

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1176

SF₅

Sulfur pentafluoride

²A₁

C_4v

1177

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1178

CHFClCHClF

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

¹A_G

C_i

1179

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1180

CHFClCHFCl

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

¹A

C₂

1181

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1182

CHCl₂CHCl₂

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

1183

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1184

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1185

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1186

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1187

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1188

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1189

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1190

C₇H₁₄

cycloheptane

¹A

C₂

1191

CH(CN)₃

tricyanomethane

1192

HN=C=C(CN)₂

Dicyanoketenimine

1193

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1194

C₅H₈O₂

Acetylacetone

¹A

C₂

1195

C₇H₁₀

Norbornene

1196

F₂CCCF₂

tetrafluoroallene

1197

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1198

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1199

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1200

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1201

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1202

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1203

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1204

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1205

C₈H₆

Calicene

¹A₁

C_2v

1206

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1207

S₄N₄

Tetrasulfur tetranitride

1208

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1209

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1210

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1211

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1212

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1213

C₆H₄Cl₂

1,4-dichlorobenzene

1214

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1215

C₉H₈

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

¹A₁

D_2d

1216

C₉H₂₀

Nonane

¹A₁

C_2v

1217

C(CN)₄

tetracyanomethane

¹A₁

T_d

1218

CH₃COC₆H₅

acetophenone

¹A

C₁

1219

C₃Cl₃N₃

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

¹A₁^'

D_3h

1220

C₃F₆

hexafluoropropene

1221

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1222

C₈H₁₈O

1-Octanol

1223

C₁₀H₁₀

bullvalene

1224

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1225

Fe(CO)₅

Iron pentacarbonyl

¹A₁

C_4v

1226

Fe(CO)₅

Iron pentacarbonyl

¹A₁^'

D_3h

1227

C₁₂H₈

biphenylene

¹A_g

D_2h

1228

S₂F₁₀

disulphur decafluoride

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li⁺	Lithium atom cation	li+
11	Na^-	Sodium atom anion	na-
12	K^-	Potassium atom anion	k-
13	K⁺	Potassium atom cation	k+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	LiH^-	lithium hydride anion	lih-
18	NaH^-	sodium hydride anion	nah-
19	CuH	Copper monohydride	cuh
20	Be^-	Beryllium atom anion	be-
21	Mg^-	Magnesium atom anion	mg-
22	Ca	Calcium atom	ca
23	Ca^-	Calcium atom anion	ca-
24	Ca⁺	Calcium atom cation	ca+
25	Zn	Zinc atom	zn
26	Zn^-	Zinc atom anion	zn-
27	Zn⁺	Zinc atom cation	zn+
28	BeH^-	berylium monohydride anion	beh-
29	BeH⁺	beryllium monohydride cation	beh+
30	MgH^-	magnesium monohydride anion	mgh-
31	MgH⁺	magnesium monohydride cation	mgh+
32	ZnH	Zinc monohydride	znh
33	CaH₂	Calcium Hydride	cah2
34	ZnH₂	Zinc hydride	znh2
35	B^-	Boron atom anion	b-
36	BH^-	boron monohydride anion	bh-
37	BH⁺	boron monohydride cation	bh+
38	AlH	aluminum monohydride	alh
39	AlH^-	aluminum monohydride anion	alh-
40	AlH⁺	aluminum monohydride cation	alh+
41	BH₂	boron dihydride	bh2
42	AlH₂	aluminum dihydride	alh2
43	AlH₂^-	aluminum dihydride anion	alh2-
44	AlH₂⁺	aluminum dihydride cation	alh2+
45	BH₃^-	boron trihydride anion	bh3-
46	AlH₃⁺	aluminum trihydride cation	alh3+
47	AlH₄^-	Aluminum tetrahydride anion	alh4-
48	C^-	Carbon atom anion	c-
49	Ti	Titanium atom	ti
50	Ti^-	Titanium atom anion	ti-
51	Ti⁺	Titanium atom cation	ti+
52	Sn	Tin atom	sn
53	Sn⁺	Tin cation	sn+
54	CH^-	methylidyne anion	ch-
55	CH⁺	Methylidyne cation	ch+
56	SiH₂^-	silicon dihydride anion	sih2-
57	SiH₂⁺	silicon dihydride cation	sih2+
58	SiH₃^-	Silyl anion	sih3-
59	CH₄⁺	Methane cation	ch4+
60	SiH₄⁺	Silane cation	sih4+
61	SnH₄	Stannane	snh4
62	N^-	Nitrogen atom anion	n-
63	P^-	Phosphorus atom anion	p-
64	P⁺	Phosphorus atom cation	p+
65	Sb	Antimony atom	sb
66	NH	Imidogen	nh
67	NH^-	Imidogen anion	nh-
68	NH⁺	imidogen cation	nh+
69	PH^-	phosphorus monohydride anion	ph-
70	PH⁺	phosphorus monohydride cation	ph+
71	SbH	Antimony monohydride	sbh
72	ND₂	Amidogen-d2	nd2
73	NH₂^-	amino anion	nh2-
74	PH₂	Phosphino radical	ph2
75	PH₂^-	Phosphino anion	ph2-
76	PH₂⁺	Phosphino cation	ph2+
77	AsH₂	Arsenic dihydride	ash2
78	ND₃	Ammonia-d3	nd3
79	SbH₃	Stibine	sbh3
80	O^-	Oxygen atom anion	o-
81	Cr	Chromium atom	cr
82	Te	Tellurium atom	te
83	Te⁺	Tellurium atom cation	te+
84	DO	Hydroxyl-d	od
85	DS	Mercapto-d	ds
86	TeH	Telluryl radical	teh
87	D₂O	Deuterium oxide	d2o
88	D₂S	Hydrogen sulfide-d2	d2s
89	H₂Te	Hydrogen Telluride	h2te
90	Mn	Manganese atom	mn
91	I	Iodine atom	iodine
92	I^-	Iodine atom anion	iodine-
93	I⁺	Iodine atom cation	iodine+
94	DF	Hydrofluoric acid-d	df
95	DCl	Hydrochloric acid-d	dcl
96	HI	Hydrogen iodide	hi
97	HI⁺	Hydrogen iodide cation	hi+
98	H₂F⁺	dihydrogen fluoride cation	h2f+
99	H₂I⁺	Iodonium	h2i+
100	Ne^-	Neon atom anion	ne-
101	Ar^-	Argon atom anion	ar-
102	Ar⁺	Argon atom cation	ar+
103	Fe	Iron atom	fe
104	Xe	Xenon atom	xe
105	NeH⁺	neon hydrogen cation	neh+
106	XeH⁺	Xenon, protonated	xeh+
107	Co	Cobalt atom	cobalt
108	Ni	Nickel atom	ni
109	Li₂^-	lithium diatomic anion	li2-
110	NaLi^-	lithium sodium anion	lina-
111	NaLi⁺	lithium sodium cation	lina+
112	Cu₂	Copper diatomic	cu2
113	Be₂^-	Beryllium diatomic anion	be2-
114	Be₂⁺	Beryllium diatomic cation	be2+
115	Mg₂^-	magnesium diatomic anion	mg2-
116	Mg₂⁺	magnesium diatomic cation	mg2+
117	B₂^-	Boron diatomic anion	b2-
118	Al₂	Aluminum diatomic	al2
119	Al₂^-	aluminum diatomic anion	al2-
120	Al₂⁺	aluminum diatomic cation	al2+
121	BC^-	boron monocarbide anion	bc-
122	BC⁺	boron monocarbide cation	bc+
123	C₂^-	carbon diatomic anion	c2-
124	SiC^-	silicon monocarbide anion	sic-
125	SiC⁺	silicon monocarbide cation	sic+
126	Si₂	Silicon diatomic	si2
127	Si₂^-	silcon diatomic anion	si2-
128	Si₂⁺	silcon diatomic cation	si2+
129	C₂H⁺	Ethynyl cation	c2h+
130	ZnCH₂	Zinc methylene	znch2
131	CCH₂	vinylidene	vinylidene
132	CuCH₃	monomethyl copper	cuch3
133	ZnCH₃	Zinc monomethyl	znch3
134	CH₃CH	methylmethylene	ch3ch
135	CH₂SiH₂	silaethylene	ch2sih2
136	C₂H₅⁺	Ethyl cation	c2h5+
137	CH₃SiH₃	methyl silane	ch3sih3
138	GeH₃CH₃	methyl germane	geh3ch3
139	LiN⁺	Lithium Nitride cation	lin+
140	BeN^-	Beryllium mononitride anion	ben-
141	BN^-	boron nitride anion	bn-
142	AlN^-	aluminum mononitride anion	aln-
143	AlN⁺	aluminum mononitride cation	aln+
144	BN⁺	boron nitride cation	bn+
145	AlN	Aluminum nitride	aln
146	CN⁺	Cyano cation	cn+
147	CP	Carbon monophosphide	cp
148	CP^-	carbon monophosphide anion	cp-
149	CP⁺	carbon monophosphide cation	cp+
150	SiN	Silicon nitride	sin
151	SiN^-	silicon mononitride anion	sin-
152	SiN⁺	silicon mononitride cation	sin+
153	SiP^-	Silicon monophosphide anion	sip-
154	SiP⁺	Silicon monophosphide cation	sip+
155	TiN	Titanium mononitride	tin
156	PN^-	phosphorus nitride anion	pn-
157	PN⁺	phosphorus nitride cation	pn+
158	P₂^-	phosphorus diatomic anion	p2-
159	P₂⁺	phosphorus diatomic cation	p2+
160	SbN	Antimony nitride	sbn
161	As₂	Arsenic diatomic	as2
162	HNB	hydrogen nitrogen boron	hnb
163	HNC	hydrogen isocyanide	hnc
164	HCN^-	Hydrogen cyanide anion	hcn-
165	HCP	Phosphaethyne	hcp
166	NNH	Dinitrogen monohydride	nnh
167	HPO	Hydrogen phosphorus oxide	hpo
168	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
169	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
170	H₂CN⁺	hydrocyanonium cation	h2cn+
171	HCNH⁺	N-protonated HCN	hcnh+
172	P₂H₄	Diphosphine	p2h4
173	CH₃PH₂	Methyl phosphine	ch3ph2
174	CH₃NH₃⁺	protonated methylamine	ch3nh3+
175	LiO^-	lithium oxide anion	lio-
176	LiO⁺	lithium oxide cation	lio+
177	NaO^-	sodium oxide anion	nao-
178	NaO⁺	sodium oxide cation	nao+
179	CuO	Copper Monoxide	cuo
180	BeO^-	Beryllium monoxide anion	beo-
181	BeS	beryllium sulfide	bes
182	MgO	magnesium oxide	mgo
183	MgO^-	magnesium oxide anion	mgo-
184	MgO⁺	magnesium oxide cation	mgo+
185	MgS	magnesium sulfide	mgs
186	MgS^-	magnesium sulfide anion	mgs-
187	MgS⁺	magnesium sulfide cation	mgs+
188	ZnO	zinc monoxide	zno
189	ZnS	Zinc sulfide	zns
190	BeS^-	Beryllium monosulfide anion	bes-
191	BeS⁺	Beryllium monosulfide cation	bes+
192	BO^-	boron monoxide anion	bo-
193	AlO	Aluminum monoxide	alo
194	AlO^-	Aluminum monoxide anion	alo-
195	AlO⁺	aluminum monoxide cation	alo+
196	BS	boron sulfide	bs
197	BS^-	boron monosulfide anion	bs-
198	BS⁺	boron monosulfide cation	bs+
199	AlS	Aluminum sulfide	als
200	AlS^-	aluminum monosulfide anion	als-
201	AlS⁺	aluminum monosulfide cation	als+
202	BO⁺	boron monoxide cation	bo+
203	CS	carbon monosulfide	cs
204	CS^-	carbon monosulfide anion	cs-
205	CS⁺	carbon monosulfide cation	cs+
206	SiO^-	silicon monoxide anion	sio-
207	SiO⁺	silicon monoxide cation	sio+
208	SiS^-	silicon monosulfide anion	sis-
209	SiS⁺	silicon monosulfide cation	sis+
210	CSe^-	Carbon monoselenide anion	cse-
211	CSe⁺	Carbon monoselenide cation	cse+
212	NS⁺	nitrogen sulfide cation	ns+
213	PO^-	phosphorus monoxide anion	po-
214	PO⁺	phosphorus monoxide cation	po+
215	PS^-	phosphorus monosulfide anion	ps-
216	PS⁺	phosphorus monosulfide cation	ps+
217	AsO	Arsenic monoxide	aso
218	SO^-	sulfur monoxide anion	so-
219	S₂^-	sulfur diatomic anion	s2-
220	S₂⁺	sulfur diatomic cation	s2+
221	SeO^-	selenium monoxide anion	seo-
222	SeO⁺	selenium monoxide cation	seo+
223	SeS	Selenium monosulfide	ses
224	SeS^-	selenium monosulfide anion	ses-
225	SeS⁺	selenium monosulfide cation	ses+
226	TeO	Tellurium monoxide	teo
227	Se₂^-	selenium diatomic anion	se2-
228	Se₂⁺	selenium diatomic cation	se2+
229	Te₂	Tellurium diatomic	te2
230	NaOH	sodium hydroxide	naoh
231	MgOH	magnesium hydroxide	mgoh
232	CaOH	Calcium monohydroxide	caoh
233	HCS	Thioformyl radical	hcs
234	HCS^-	Thioformyl anion	hcs-
235	HCS⁺	Thioformyl cation	hcs+
236	HNO^-	Nitrosyl hydride anion	hno-
237	HNS	Sulfur imide	hns
238	HNS^-	Sulfur imide anion	hns-
239	HO₂^-	Hydroperoxy anion	ho2-
240	CH₃O	Methoxy radical	ch3o
241	CH₃S	thiomethoxy	ch3s
242	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
243	CH₃SeH	Methane selenol	ch3seh
244	H₂ONH₃	Water Ammonia Dimer	h2onh3
245	LiCl^-	lithium chloride anion	licl-
246	LiCl⁺	lithium chloride cation	licl+
247	NaF^-	sodium fluoride anion	naf-
248	KF	Potassium Fluoride	kf
249	NaCl^-	sodium chloride anion	nacl-
250	NaCl⁺	sodium chloride cation	nacl+
251	KCl	Potassium Chloride	kcl
252	CuF	Copper monofluoride	cuf
253	LiBr^-	lithium bromide anion	libr-
254	LiBr⁺	lithium bromide cation	libr+
255	CuCl	Copper monochloride	cucl
256	NaBr	Sodium Bromide	nabr
257	NaBr^-	sodium bromide anion	nabr-
258	NaBr⁺	sodium bromide cation	nabr+
259	KBr	Potassium Bromide	kbr
260	LiI	Lithium Iodide	lii
261	NaI	Sodium Iodide	nai
262	KI	Potassium Iodide	ki
263	LiF^-	lithium fluoride anion	lif-
264	BeF	Beryllium monofluoride	bef
265	BeF⁺	Beryllium monofluoride cation	bef+
266	BeCl	beryllium monochloride	becl
267	MgF	Magnesium monofluoride	mgf
268	MgF^-	magnesium fluoride anion	mgf-
269	CaF	Calcium monofluoride	caf
270	MgCl	magnesium monochloride	mgcl
271	MgCl^-	magnesium monochloride anion	mgcl-
272	MgCl⁺	magnesium monochloride cation	mgcl+
273	CaCl	calcium monochloride	cacl
274	ZnF^-	Zinc monofluoride anion	znf-
275	ZnF⁺	Zinc monofluoride cation	znf+
276	ZnCl	Zinc monochloride	zncl
277	BeCl^-	beryllium monochloride anion	becl-
278	BeCl⁺	beryllium monochloride cation	becl+
279	BF^-	Boron monofluoride anion	bf-
280	BF⁺	Boron monofluoride cation	bf+
281	AlF^-	Aluminum monofluoride anion	alf-
282	AlF⁺	Aluminum monofluoride cation	alf+
283	BCl	boron monochloride	bcl
284	BCl^-	boron monochloride anion	bcl-
285	BCl⁺	boron monochloride cation	bcl+
286	AlCl^-	aluminum monochloride anion	alcl-
287	AlCl⁺	aluminum monochloride cation	alcl+
288	AlI	Aluminum monoiodide	ali
289	CF^-	carbon monofluoride anion	cf-
290	CF⁺	carbon monofluoride cation	cf+
291	CCl	carbon monochloride	ccl
292	CCl^-	carbon monochloride anion	ccl-
293	CCl⁺	carbon monochloride cation	ccl+
294	SiCl^-	silicon monochloride anion	sicl-
295	SiCl⁺	silicon monochloride cation	sicl+
296	NF	nitrogen fluoride	nf
297	NF^-	nitrogen monofluorine anion	nf-
298	NF⁺	nitrogen monofluoirde cation	nf+
299	NCl^-	nitrogen monochloride anion	ncl-
300	NCl⁺	nitrogen monochloride cation	ncl+
301	PF	phosphorus monofluoride	pf
302	PF^-	phosphorus monofluoride anion	pf-
303	PF⁺	phosphorus monofluoride cation	pf+
304	PCl	phosphorus chloride	pcl
305	PCl^-	phosphorus monochloride anion	pcl-
306	PCl⁺	phosphorus monochloride cation	pcl+
307	SbF	Antimony monofluoride	sbf
308	SbCl	Antimony monochloride	sbcl
309	FO^-	flourine oxide anion	fo-
310	FO⁺	fluorine monoxide cation	fo+
311	ClO^-	chlorine monoxide anion	clo-
312	SF^-	sulfur monofluoride anion	sf-
313	SCl^-	sulfur monochloride anion	scl-
314	IO	Iodine monoxide	io
315	ClF^-	clorine monofluoride anion	clf-
316	BrF^-	bromine fluoride anion	brf-
317	BrF⁺	bromine fluoride cation	brf+
318	BrCl^-	bromine chloride anion	brcl-
319	BrCl⁺	bromine chloride cation	brcl+
320	IF	Iodine monofluoride	if
321	ICl	Iodine monochloride	icl
322	IBr	Iodine monobromide	ibr
323	I₂	Iodine diatomic	i2
324	I₂⁺	Iodine diatomic cation	i2+
325	CHBr	bromomethylene	chbr
326	DOCl	Hypochlorous acid-d	docl
327	HOI	Hypoiodous acid	hoi
328	FHF	Hydrogen difluoride	fhf
329	NH₂F	monofluoroamine	nh2f
330	H₂F₂	Hydrogen fluoride dimer	h2f2
331	CH₃Cl⁺	Methyl chloride cation	ch3cl+
332	CH₃I	methyl iodide	ch3i
333	SiH₃I	Silyl Iodide	sih3i
334	Ne₂	Neon diatomic	ne2
335	C₃⁺	carbon trimer cation	c3+
336	C₃H₃	Propargyl radical	propargyl
337	C₃H₃^-	Propargyl anion	c3h3-
338	C₃H₃⁺	cyclopropenyl cation	cpr+
339	C₃H₃⁺	Propargyl cation	c3h3+
340	Zn(CH₃)₂	dimethyl zinc	dmz
341	SiH₂(CH₃)₂	dimethylsilane	dms
342	CuCN	Copper cyanide	cucn
343	N₃^-	azide anion	n3-
344	HCNN	diazomethyl radical	hcnn
345	CH₂N₂	diazirine	ch2n2
346	CH₂NN	diazomethane	ch2nn
347	CH₃CN⁺	Acetonitrile cation	ch3cn+
348	CH₃NC	methyl isocyanide	ch3nc
349	NHCHNH₂	aminomethanimine	cn2h4
350	C₂H₅N	Aziridine	c2h5n
351	CH₂CHNH₂	aminoethene	aminoethene
352	CH₂NCH₃	N-methylmethanimine	nmm
353	NH₂BHNH₂	diaminoborane	nh2bhnh2
354	CH₃NHCH₃	Dimethylamine	ch3nhch3
355	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
356	CNO^-	fulminate	cno-
357	NCO^-	cyanate	nco-
358	SCN	thiocyanato radical	scn
359	SCN^-	thiocyanide anion	scn-
360	BO₂	Boron dioxide	bo2
361	BO₂^-	Boron dioxide anion	bo2-
362	BO₂⁺	Boron dioxide cation	bo2+
363	N₂O⁺	Nitrous oxide cation	n2o+
364	CO₂^-	Carbon dioxide anion	co2-
365	OCS⁺	Carbonyl sulfide cation	cos+
366	SiO₂	silicon dioxide	sio2
367	CS₂⁺	Carbon disulfide cation	cs2+
368	SCTe	Carbon sulfide Telluride	scte
369	NO₂^-	Nitrogen dioxide anion	no2-
370	PO₂	Phosphorus dioxide	po2
371	PO₂^-	Phosphorus dioxide anion	po2-
372	PO₂⁺	Phosphorus dioxide cation	po2+
373	O₃^-	Ozone anion	o3-
374	O₃⁺	Ozone cation	o3+
375	SO₂^-	Sulfur dioxide anion	so2-
376	SO₂⁺	Sulfur dioxide cation	so2+
377	TeO₂	Tellurium Dioxide	teo2
378	CS₂H⁺	Carbon disulfide, protonated	cs2h+
379	HNCO	Isocyanic acid	hnco
380	HOCN	cyanic acid	hocn
381	HCO₂^-	formate anion	hco2-
382	HNNO	nitrosoazane	hnno
383	HOCO⁺	Hydrocarboxyl cation	hoco+
384	HNO₂	Nitrous acid	hno2
385	HNO₂⁺	nitrous acid cation	hno2+
386	CH₂CO⁺	Ketene cation	ch2co+
387	HCCOH	ethynol	hccoh
388	CH₂O₂	Dioxirane	diox
389	CH₂CHO	Vinyloxy radical	ch2cho
390	CH₃CO	Acetyl radical	ch3co
391	CH₃CO^-	Acetyl anion	ch3co-
392	CH₃CO⁺	acetyl cation	ch3co+
393	CH₂OOH	CH2OOH radical	ch2ooh
394	CH₃OO	methylperoxy radical	ch3oo
395	CH₃OO^-	methylperoxy anion	ch3oo-
396	CH₃OO⁺	methylperoxy cation	ch3oo+
397	CH₂CHOH	ethenol	ch2choh
398	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
399	CH₃OOH	Methyl peroxide	ch3ooh
400	H₂OH₂CO	water formaldehyde dimer	h2oh2co
401	CH₃CH₂O	Ethoxy radical	ethoxy
402	CH₃OCH₂	methoxymethyl radical	ch3och2
403	CH₃CH₂OH	Ethanol	etoh
404	CH₃OCH₃	Dimethyl ether	meome
405	CH₃OHH₂O	methanol water dimer	ch3ohh2o
406	H₂OCH₃OH	water methanol dimer	h2och3oh
407	ZnF₂	Zinc difluoride	znf2
408	FCN	Cyanogen fluoride	fcn
409	ClCN	chlorocyanogen	clcn
410	ICN	Cyanogen iodide	icn
411	MgCl₂	Magnesium dichloride	mgcl2
412	ZnCl₂	Zinc dichloride	zncl2
413	CaF₂	Calcium difluoride	caf2
414	BrNO	Nitrosyl bromide	brno
415	INO	Nitrosyl iodide	ino
416	CF₂^-	Difluoromethylene anion	cf2-
417	CF₂⁺	Difluoromethylene cation	cf2+
418	CCl₂	dichloromethylene	ccl2
419	CCl₂^-	dichloromethylene anion	ccl2-
420	CCl₂⁺	dichloromethylene cation	ccl2+
421	SiCl₂	Dichlorosilylene	sicl2
422	FOO	Dioxygen monofluoride radical	foo
423	ClOO	chloroperoxy radical	cloo
424	ClOO⁺	chloroperoxy cation	cloo+
425	OClO⁺	Chlorine dioxide cation	oclo+
426	ClS₂	Sulfur chloride	cls2
427	NF₂	Difluoroamino radical	nf2
428	NF₂⁺	Difluoroamino cation	nf2+
429	F₂O	Difluorine monoxide	f2o
430	SF₂⁺	sulfur difluoride cation	sf2+
431	Cl₂O	Dichlorine monoxide	cl2o
432	BrOCl	Bromine hypochlorite	brocl
433	BrOBr	Bromine oxide	brobr
434	I₃^-	triiodide	i3-
435	HCCF⁺	fluoroacetylene cation	hccf+
436	HFCO	formyl fluoride	hfco
437	COHCl	Formyl chloride	cohcl
438	COHBr	Formyl bromide	cohbr
439	BHF₂	Difluoroborane	bhf2
440	BHCl₂	Borane, dichloro-	bhcl2
441	HOClO	Chlorous acid	hoclo
442	CH₂FCl	fluorochloromethane	ch2fcl
443	CH₂FI	fluoroiodomethane	ch2fi
444	CH₂ClI	chloroiodomethane	ch2cli
445	CH₂BrI	bromoiodomethane	ch2bri
446	CH₂I₂	Diiodomethane	ch2i2
447	CH₂CHF⁺	fluoroethene cation	ch2chf+
448	C₂H₃Cl	Ethene, chloro-	ch2chcl
449	C₂H₃Br	vinyl bromide	c2h3br
450	C₂H₃I	Vinyl iodide	c2h3i
451	CH₃OCl	methyl hypochlorite	ch3ocl
452	C₂H₅F	fluoroethane	c2h5f
453	CH₃CH₂Cl	Ethyl chloride	c2h5cl
454	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
455	C₂H₅I	Ethyl iodide	c2h5i
456	XeF₂	Xenon difluoride	xef2
457	C₄⁺	Carbon tetramer cation	c4+
458	C₂H₃CCH	1-Buten-3-yne	c2h3cch
459	H₂CCCCH₂	Butatriene	h2cccch2
460	C₄H₆	1-Methylcyclopropene	c3100047
461	C₄H₆	Cyclobutene	c822355
462	C₄H₆	Methylenecyclopropane	c6142730
463	CH₂CCHCH₃	1,2-Butadiene	butad12
464	CH₃CCCH₃	2-Butyne	c503173
465	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
466	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
467	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
468	B(CH₃)₃	trimethylborane	bme3
469	Al(CH₃)₃	trimethyl aluminum	tma
470	C(CH₃)₃	Tert-butyl radical	tbutyl
471	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
472	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
473	CH₃CH(CH₃)CH₃	Isobutane	isobutane
474	SiH(CH₃)₃	trimethylsilane	trimsi
475	C₂N₂⁺	Cyanogen cation	c2n2+
476	P₄	Phosphorus tetramer	p4
477	HCCCN	Cyanoacetylene	hcccn
478	C₃H₃N	acrylonitrile	ch2chcn
479	C₃H₇N	Cyclopropylamine	cpram
480	C₃H₇N	Azetidine	azet
481	C₂H₈N₂	Ethylenediamine	ethdiam
482	CH₃NHNHCH₃	dimethyl hydrazine	dmh
483	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
484	N(CH₃)₃	Trimethylamine	trimeam
485	As(CH₃)₃	trimethyl arsine	tmas
486	Li₂O₂	dilithium dioxide	li2o2
487	B₂O₂	Diboron dioxide	b2o2
488	CO₃^--	carbonate	co3--
489	NO₃	Nitrogen trioxide	no3
490	SO₃^-	Sulfur trioxide anion	so3-
491	SO₃⁺	Sulfur trioxide cation	so3+
492	TeO₃	Tellurium trioxide	teo3
493	HCO₃^-	bicarbonate anion	hco3-
494	HSO₃	Hydroxysulfonyl radical	hso3
495	C₂H₂CO	cyclopropenone	c2h2co
496	HCCCHO	2-propynal	hcccho
497	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
498	H₂CO₃	Carbonic acid	h2co3
499	H₂CS₃	thiocarbonic acid	h2cs3
500	C₂H₃NO	Nitrosoethylene	c2h3no

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Li⁺

Lithium atom cation

li+

Na^-

Sodium atom anion

na-

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

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+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrofluoric acid-d

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

100

Ne^-

Neon atom anion

ne-

101

Ar^-

Argon atom anion

ar-

102

Ar⁺

Argon atom cation

ar+

103

Iron atom

104

Xenon atom

105

NeH⁺

neon hydrogen cation

neh+

106

XeH⁺

Xenon, protonated

xeh+

107

Cobalt atom

cobalt

108

Nickel atom

109

Li₂^-

lithium diatomic anion

li2-

110

NaLi^-

lithium sodium anion

lina-

111

NaLi⁺

lithium sodium cation

lina+

112

Cu₂

Copper diatomic

cu2

113

Be₂^-

Beryllium diatomic anion

be2-

114

Be₂⁺

Beryllium diatomic cation

be2+

115

Mg₂^-

magnesium diatomic anion

mg2-

116

Mg₂⁺

magnesium diatomic cation

mg2+

117

B₂^-

Boron diatomic anion

b2-

118

Al₂

Aluminum diatomic

al2

119

Al₂^-

aluminum diatomic anion

al2-

120

Al₂⁺

aluminum diatomic cation

al2+

121

BC^-

boron monocarbide anion

bc-

122

BC⁺

boron monocarbide cation

bc+

123

C₂^-

carbon diatomic anion

c2-

124

SiC^-

silicon monocarbide anion

sic-

125

SiC⁺

silicon monocarbide cation

sic+

126

Si₂

Silicon diatomic

si2

127

Si₂^-

silcon diatomic anion

si2-

128

Si₂⁺

silcon diatomic cation

si2+

129

C₂H⁺

Ethynyl cation

c2h+

130

ZnCH₂

Zinc methylene

znch2

131

CCH₂

vinylidene

132

CuCH₃

monomethyl copper

cuch3

133

ZnCH₃

Zinc monomethyl

znch3

134

CH₃CH

methylmethylene

ch3ch

135

CH₂SiH₂

silaethylene

ch2sih2

136

C₂H₅⁺

Ethyl cation

c2h5+

137

CH₃SiH₃

methyl silane

ch3sih3

138

GeH₃CH₃

methyl germane

geh3ch3

139

LiN⁺

Lithium Nitride cation

lin+

140

BeN^-

Beryllium mononitride anion

ben-

141

BN^-

boron nitride anion

bn-

142

AlN^-

aluminum mononitride anion

aln-

143

AlN⁺

aluminum mononitride cation

aln+

144

BN⁺

boron nitride cation

bn+

145

AlN

Aluminum nitride

aln

146

CN⁺

Cyano cation

cn+

147

Carbon monophosphide

148

CP^-

carbon monophosphide anion

cp-

149

CP⁺

carbon monophosphide cation

cp+

150

SiN

Silicon nitride

sin

151

SiN^-

silicon mononitride anion

sin-

152

SiN⁺

silicon mononitride cation

sin+

153

SiP^-

Silicon monophosphide anion

sip-

154

SiP⁺

Silicon monophosphide cation

sip+

155

TiN

Titanium mononitride

tin

156

PN^-

phosphorus nitride anion

pn-

157

PN⁺

phosphorus nitride cation

pn+

158

P₂^-

phosphorus diatomic anion

p2-

159

P₂⁺

phosphorus diatomic cation

p2+

160

SbN

Antimony nitride

sbn

161

As₂

Arsenic diatomic

as2

162

HNB

hydrogen nitrogen boron

hnb

163

HNC

hydrogen isocyanide

hnc

164

HCN^-

Hydrogen cyanide anion

hcn-

165

HCP

Phosphaethyne

hcp

166

NNH

Dinitrogen monohydride

nnh

167

HPO

Hydrogen phosphorus oxide

hpo

168

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

169

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

170

H₂CN⁺

hydrocyanonium cation

h2cn+

171

HCNH⁺

N-protonated HCN

hcnh+

172

P₂H₄

Diphosphine

p2h4

173

CH₃PH₂

Methyl phosphine

ch3ph2

174

CH₃NH₃⁺

protonated methylamine

ch3nh3+

175

LiO^-

lithium oxide anion

lio-

176

LiO⁺

lithium oxide cation

lio+

177

NaO^-

sodium oxide anion

nao-

178

NaO⁺

sodium oxide cation

nao+

179

CuO

Copper Monoxide

cuo

180

BeO^-

Beryllium monoxide anion

beo-

181

BeS

beryllium sulfide

bes

182

MgO

magnesium oxide

mgo

183

MgO^-

magnesium oxide anion

mgo-

184

MgO⁺

magnesium oxide cation

mgo+

185

MgS

magnesium sulfide

mgs

186

MgS^-

magnesium sulfide anion

mgs-

187

MgS⁺

magnesium sulfide cation

mgs+

188

ZnO

zinc monoxide

zno

189

ZnS

Zinc sulfide

zns

190

BeS^-

Beryllium monosulfide anion

bes-

191

BeS⁺

Beryllium monosulfide cation

bes+

192

BO^-

boron monoxide anion

bo-

193

AlO

Aluminum monoxide

alo

194

AlO^-

Aluminum monoxide anion

alo-

195

AlO⁺

aluminum monoxide cation

alo+

196

boron sulfide

197

BS^-

boron monosulfide anion

bs-

198

BS⁺

boron monosulfide cation

bs+

199

AlS

Aluminum sulfide

als

200

AlS^-

aluminum monosulfide anion

als-

201

AlS⁺

aluminum monosulfide cation

als+

202

BO⁺

boron monoxide cation

bo+

203

carbon monosulfide

204

CS^-

carbon monosulfide anion

cs-

205

CS⁺

carbon monosulfide cation

cs+

206

SiO^-

silicon monoxide anion

sio-

207

SiO⁺

silicon monoxide cation

sio+

208

SiS^-

silicon monosulfide anion

sis-

209

SiS⁺

silicon monosulfide cation

sis+

210

CSe^-

Carbon monoselenide anion

cse-

211

CSe⁺

Carbon monoselenide cation

cse+

212

NS⁺

nitrogen sulfide cation

ns+

213

PO^-

phosphorus monoxide anion

po-

214

PO⁺

phosphorus monoxide cation

po+

215

PS^-

phosphorus monosulfide anion

ps-

216

PS⁺

phosphorus monosulfide cation

ps+

217

AsO

Arsenic monoxide

aso

218

SO^-

sulfur monoxide anion

so-

219

S₂^-

sulfur diatomic anion

s2-

220

S₂⁺

sulfur diatomic cation

s2+

221

SeO^-

selenium monoxide anion

seo-

222

SeO⁺

selenium monoxide cation

seo+

223

SeS

Selenium monosulfide

ses

224

SeS^-

selenium monosulfide anion

ses-

225

SeS⁺

selenium monosulfide cation

ses+

226

TeO

Tellurium monoxide

teo

227

Se₂^-

selenium diatomic anion

se2-

228

Se₂⁺

selenium diatomic cation

se2+

229

Te₂

Tellurium diatomic

te2

230

NaOH

sodium hydroxide

naoh

231

MgOH

magnesium hydroxide

mgoh

232

CaOH

Calcium monohydroxide

caoh

233

HCS

Thioformyl radical

hcs

234

HCS^-

Thioformyl anion

hcs-

235

HCS⁺

Thioformyl cation

hcs+

236

HNO^-

Nitrosyl hydride anion

hno-

237

HNS

Sulfur imide

hns

238

HNS^-

Sulfur imide anion

hns-

239

HO₂^-

Hydroperoxy anion

ho2-

240

CH₃O

Methoxy radical

ch3o

241

CH₃S

thiomethoxy

ch3s

242

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

243

CH₃SeH

Methane selenol

ch3seh

244

H₂ONH₃

Water Ammonia Dimer

h2onh3

245

LiCl^-

lithium chloride anion

licl-

246

LiCl⁺

lithium chloride cation

licl+

247

NaF^-

sodium fluoride anion

naf-

248

Potassium Fluoride

249

NaCl^-

sodium chloride anion

nacl-

250

NaCl⁺

sodium chloride cation

nacl+

251

KCl

Potassium Chloride

kcl

252

CuF

Copper monofluoride

cuf

253

LiBr^-

lithium bromide anion

libr-

254

LiBr⁺

lithium bromide cation

libr+

255

CuCl

Copper monochloride

cucl

256

NaBr

Sodium Bromide

nabr

257

NaBr^-

sodium bromide anion

nabr-

258

NaBr⁺

sodium bromide cation

nabr+

259

KBr

Potassium Bromide

kbr

260

LiI

Lithium Iodide

lii

261

NaI

Sodium Iodide

nai

262

Potassium Iodide

263

LiF^-

lithium fluoride anion

lif-

264

BeF

Beryllium monofluoride

bef

265

BeF⁺

Beryllium monofluoride cation

bef+

266

BeCl

beryllium monochloride

becl

267

MgF

Magnesium monofluoride

mgf

268

MgF^-

magnesium fluoride anion

mgf-

269

CaF

Calcium monofluoride

caf

270

MgCl

magnesium monochloride

mgcl

271

MgCl^-

magnesium monochloride anion

mgcl-

272

MgCl⁺

magnesium monochloride cation

mgcl+

273

CaCl

calcium monochloride

cacl

274

ZnF^-

Zinc monofluoride anion

znf-

275

ZnF⁺

Zinc monofluoride cation

znf+

276

ZnCl

Zinc monochloride

zncl

277

BeCl^-

beryllium monochloride anion

becl-

278

BeCl⁺

beryllium monochloride cation

becl+

279

BF^-

Boron monofluoride anion

bf-

280

BF⁺

Boron monofluoride cation

bf+

281

AlF^-

Aluminum monofluoride anion

alf-

282

AlF⁺

Aluminum monofluoride cation

alf+

283

BCl

boron monochloride

bcl

284

BCl^-

boron monochloride anion

bcl-

285

BCl⁺

boron monochloride cation

bcl+

286

AlCl^-

aluminum monochloride anion

alcl-

287

AlCl⁺

aluminum monochloride cation

alcl+

288

AlI

Aluminum monoiodide

ali

289

CF^-

carbon monofluoride anion

cf-

290

CF⁺

carbon monofluoride cation

cf+

291

CCl

carbon monochloride

ccl

292

CCl^-

carbon monochloride anion

ccl-

293

CCl⁺

carbon monochloride cation

ccl+

294

SiCl^-

silicon monochloride anion

sicl-

295

SiCl⁺

silicon monochloride cation

sicl+

296

nitrogen fluoride

297

NF^-

nitrogen monofluorine anion

nf-

298

NF⁺

nitrogen monofluoirde cation

nf+

299

NCl^-

nitrogen monochloride anion

ncl-

300

NCl⁺

nitrogen monochloride cation

ncl+

301

phosphorus monofluoride

302

PF^-

phosphorus monofluoride anion

pf-

303

PF⁺

phosphorus monofluoride cation

pf+

304

PCl

phosphorus chloride

pcl

305

PCl^-

phosphorus monochloride anion

pcl-

306

PCl⁺

phosphorus monochloride cation

pcl+

307

SbF

Antimony monofluoride

sbf

308

SbCl

Antimony monochloride

sbcl

309

FO^-

flourine oxide anion

fo-

310

FO⁺

fluorine monoxide cation

fo+

311

ClO^-

chlorine monoxide anion

clo-

312

SF^-

sulfur monofluoride anion

sf-

313

SCl^-

sulfur monochloride anion

scl-

314

Iodine monoxide

315

ClF^-

clorine monofluoride anion

clf-

316

BrF^-

bromine fluoride anion

brf-

317

BrF⁺

bromine fluoride cation

brf+

318

BrCl^-

bromine chloride anion

brcl-

319

BrCl⁺

bromine chloride cation

brcl+

320

Iodine monofluoride

321

ICl

Iodine monochloride

icl

322

IBr

Iodine monobromide

ibr

323

I₂

Iodine diatomic

324

I₂⁺

Iodine diatomic cation

i2+

325

CHBr

bromomethylene

chbr

326

DOCl

Hypochlorous acid-d

docl

327

HOI

Hypoiodous acid

hoi

328

FHF

Hydrogen difluoride

fhf

329

NH₂F

monofluoroamine

nh2f

330

H₂F₂

Hydrogen fluoride dimer

h2f2

331

CH₃Cl⁺

Methyl chloride cation

ch3cl+

332

CH₃I

methyl iodide

ch3i

333

SiH₃I

Silyl Iodide

sih3i

334

Ne₂

Neon diatomic

ne2

335

C₃⁺

carbon trimer cation

c3+

336

C₃H₃

Propargyl radical

propargyl

337

C₃H₃^-

Propargyl anion

c3h3-

338

C₃H₃⁺

cyclopropenyl cation

cpr+

339

C₃H₃⁺

Propargyl cation

c3h3+

340

Zn(CH₃)₂

dimethyl zinc

dmz

341

SiH₂(CH₃)₂

dimethylsilane

dms

342

CuCN

Copper cyanide

cucn

343

N₃^-

azide anion

n3-

344

HCNN

diazomethyl radical

hcnn

345

CH₂N₂

diazirine

ch2n2

346

CH₂NN

diazomethane

ch2nn

347

CH₃CN⁺

Acetonitrile cation

ch3cn+

348

CH₃NC

methyl isocyanide

ch3nc

349

NHCHNH₂

aminomethanimine

cn2h4

350

C₂H₅N

Aziridine

c2h5n

351

CH₂CHNH₂

aminoethene

352

CH₂NCH₃

N-methylmethanimine

nmm

353

NH₂BHNH₂

diaminoborane

nh2bhnh2

354

CH₃NHCH₃

Dimethylamine

ch3nhch3

355

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

356

CNO^-

fulminate

cno-

357

NCO^-

cyanate

nco-

358

SCN

thiocyanato radical

scn

359

SCN^-

thiocyanide anion

scn-

360

BO₂

Boron dioxide

bo2

361

BO₂^-

Boron dioxide anion

bo2-

362

BO₂⁺

Boron dioxide cation

bo2+

363

N₂O⁺

Nitrous oxide cation

n2o+

364

CO₂^-

Carbon dioxide anion

co2-

365

OCS⁺

Carbonyl sulfide cation

cos+

366

SiO₂

silicon dioxide

sio2

367

CS₂⁺

Carbon disulfide cation

cs2+

368

SCTe

Carbon sulfide Telluride

scte

369

NO₂^-

Nitrogen dioxide anion

no2-

370

PO₂

Phosphorus dioxide

po2

371

PO₂^-

Phosphorus dioxide anion

po2-

372

PO₂⁺

Phosphorus dioxide cation

po2+

373

O₃^-

Ozone anion

o3-

374

O₃⁺

Ozone cation

o3+

375

SO₂^-

Sulfur dioxide anion

so2-

376

SO₂⁺

Sulfur dioxide cation

so2+

377

TeO₂

Tellurium Dioxide

teo2

378

CS₂H⁺

Carbon disulfide, protonated

cs2h+

379

HNCO

Isocyanic acid

hnco

380

HOCN

cyanic acid

hocn

381

HCO₂^-

formate anion

hco2-

382

HNNO

nitrosoazane

hnno

383

HOCO⁺

Hydrocarboxyl cation

hoco+

384

HNO₂

Nitrous acid

hno2

385

HNO₂⁺

nitrous acid cation

hno2+

386

CH₂CO⁺

Ketene cation

ch2co+

387

HCCOH

ethynol

hccoh

388

CH₂O₂

Dioxirane

diox

389

CH₂CHO

Vinyloxy radical

ch2cho

390

CH₃CO

Acetyl radical

ch3co

391

CH₃CO^-

Acetyl anion

ch3co-

392

CH₃CO⁺

acetyl cation

ch3co+

393

CH₂OOH

CH2OOH radical

ch2ooh

394

CH₃OO

methylperoxy radical

ch3oo

395

CH₃OO^-

methylperoxy anion

ch3oo-

396

CH₃OO⁺

methylperoxy cation

ch3oo+

397

CH₂CHOH

ethenol

ch2choh

398

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

399

CH₃OOH

Methyl peroxide

ch3ooh

400

H₂OH₂CO

water formaldehyde dimer

h2oh2co

401

CH₃CH₂O

Ethoxy radical

ethoxy

402

CH₃OCH₂

methoxymethyl radical

ch3och2

403

CH₃CH₂OH

Ethanol

etoh

404

CH₃OCH₃

Dimethyl ether

meome

405

CH₃OHH₂O

methanol water dimer

ch3ohh2o

406

H₂OCH₃OH

water methanol dimer

h2och3oh

407

ZnF₂

Zinc difluoride

znf2

408

FCN

Cyanogen fluoride

fcn

409

ClCN

chlorocyanogen

clcn

410

ICN

Cyanogen iodide

icn

411

MgCl₂

Magnesium dichloride

mgcl2

412

ZnCl₂

Zinc dichloride

zncl2

413

CaF₂

Calcium difluoride

caf2

414

BrNO

Nitrosyl bromide

brno

415

INO

Nitrosyl iodide

ino

416

CF₂^-

Difluoromethylene anion

cf2-

417

CF₂⁺

Difluoromethylene cation

cf2+

418

CCl₂

dichloromethylene

ccl2

419

CCl₂^-

dichloromethylene anion

ccl2-

420

CCl₂⁺

dichloromethylene cation

ccl2+

421

SiCl₂

Dichlorosilylene

sicl2

422

FOO

Dioxygen monofluoride radical

foo

423

ClOO

chloroperoxy radical

cloo

424

ClOO⁺

chloroperoxy cation

cloo+

425

OClO⁺

Chlorine dioxide cation

oclo+

426

ClS₂

Sulfur chloride

cls2

427

NF₂

Difluoroamino radical

nf2

428

NF₂⁺

Difluoroamino cation

nf2+

429

F₂O

Difluorine monoxide

f2o

430

SF₂⁺

sulfur difluoride cation

sf2+

431

Cl₂O

Dichlorine monoxide

cl2o

432

BrOCl

Bromine hypochlorite

brocl

433

BrOBr

Bromine oxide

brobr

434

I₃^-

triiodide

i3-

435

HCCF⁺

fluoroacetylene cation

hccf+

436

HFCO

formyl fluoride

hfco

437

COHCl

Formyl chloride

cohcl

438

COHBr

Formyl bromide

cohbr

439

BHF₂

Difluoroborane

bhf2

440

BHCl₂

Borane, dichloro-

bhcl2

441

HOClO

Chlorous acid

hoclo

442

CH₂FCl

fluorochloromethane

ch2fcl

443

CH₂FI

fluoroiodomethane

ch2fi

444

CH₂ClI

chloroiodomethane

ch2cli

445

CH₂BrI

bromoiodomethane

ch2bri

446

CH₂I₂

Diiodomethane

ch2i2

447

CH₂CHF⁺

fluoroethene cation

ch2chf+

448

C₂H₃Cl

Ethene, chloro-

ch2chcl

449

C₂H₃Br

vinyl bromide

c2h3br

450

C₂H₃I

Vinyl iodide

c2h3i

451

CH₃OCl

methyl hypochlorite

ch3ocl

452

C₂H₅F

fluoroethane

c2h5f

453

CH₃CH₂Cl

Ethyl chloride

c2h5cl

454

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

455

C₂H₅I

Ethyl iodide

c2h5i

456

XeF₂

Xenon difluoride

xef2

457

C₄⁺

Carbon tetramer cation

c4+

458

C₂H₃CCH

1-Buten-3-yne

c2h3cch

459

H₂CCCCH₂

Butatriene

h2cccch2

460

C₄H₆

1-Methylcyclopropene

c3100047

461

C₄H₆

Cyclobutene

c822355

462

C₄H₆

Methylenecyclopropane

c6142730

463

CH₂CCHCH₃

1,2-Butadiene

butad12

464

CH₃CCCH₃

2-Butyne

c503173

465

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

466

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

467

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

468

B(CH₃)₃

trimethylborane

bme3

469

Al(CH₃)₃

trimethyl aluminum

tma

470

C(CH₃)₃

Tert-butyl radical

tbutyl

471

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

472

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

473

CH₃CH(CH₃)CH₃

Isobutane

isobutane

474

SiH(CH₃)₃

trimethylsilane

trimsi

475

C₂N₂⁺

Cyanogen cation

c2n2+

476

P₄

Phosphorus tetramer

477

HCCCN

Cyanoacetylene

hcccn

478

C₃H₃N

acrylonitrile

ch2chcn

479

C₃H₇N

Cyclopropylamine

cpram

480

C₃H₇N

Azetidine

azet

481

C₂H₈N₂

Ethylenediamine

ethdiam

482

CH₃NHNHCH₃

dimethyl hydrazine

dmh

483

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

484

N(CH₃)₃

Trimethylamine

trimeam

485

As(CH₃)₃

trimethyl arsine

tmas

486

Li₂O₂

dilithium dioxide

li2o2

487

B₂O₂

Diboron dioxide

b2o2

488

CO₃^--

carbonate

co3--

489

NO₃

Nitrogen trioxide

no3

490

SO₃^-

Sulfur trioxide anion

so3-

491

SO₃⁺

Sulfur trioxide cation

so3+

492

TeO₃

Tellurium trioxide

teo3

493

HCO₃^-

bicarbonate anion

hco3-

494

HSO₃

Hydroxysulfonyl radical

hso3

495

C₂H₂CO

cyclopropenone

c2h2co

496

HCCCHO

2-propynal

hcccho

497

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

498

H₂CO₃

Carbonic acid

h2co3

499

H₂CS₃

thiocarbonic acid

h2cs3

500

C₂H₃NO

Nitrosoethylene

c2h3no

501

CH₃COO^-

acetate anion

ch3coo-

502

CH₃ONO

Methyl nitrite

ch3ono

503

H₃BO₃

Boric acid

h3bo3

504

C₃H₄O

2-Propyn-1-ol

c107197

505

C₃H₄O

allenol

c9000071

506

C₃H₄O

Cyclopropanone

cpone

507

C₃H₄O

Methylketene

c6004440

508

NH₂CONH₂⁺

Urea cation

urea+

509

NH₂CSNH₂

Thiourea

thiourea

510

C₂H₄O₂

1,3-dioxetane

c2h4o2

511

CH₃COOH

Acetic acid

ch3cooh

512

CH₃OCHO

methyl formate

ch3ocho

513

CHOCH₂OH

hydroxy acetaldehyde

haa

514

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

515

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

516

HCOOHH₂O

Formic acid water dimer

hcoohh2o

517

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

518

CH₃CONH₂

Acetamide

acetamide

519

C₂H₅OO

ethylperoxy radical

c2h5oo

520

C₃H₆O

Propylene oxide

prox

521

CH₃COCH₃

Acetone

acetone

522

C₃H₆S

Thietane

thietane

523

C₃H₆S

Thiirane, methyl-

methiirane

524

C₂H₆O₂

1,2-Ethanediol

ethdiol

525

CH₃OOCH₃

dimethylperoxide

dmp

526

CH₃SOCH₃

Dimethyl sulfoxide

dmso

527

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

528

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

529

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

530

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

531

C₃H₇SH

1-Propanethiol

prsh

532

CH₃CHSHCH₃

2-Propanethiol

isoprsh

533

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

534

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

535

Na₂F₂

Sodium Fluoride Dimer

na2f2

536

Na₂Cl₂

Disodium dichloride

na2cl2

537

C₂F₂

difluoroacetylene

c2f2

538

C₂Cl₂

dichloroacetylene

c2cl2

539

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

540

ClNO₂

Nitryl chloride

clno2

541

BrONO

Bromine nitrite

brono

542

N₂F₂

(Z)-Difluorodiazene

n2f2_z

543

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

544

COFCl

Carbonic chloride fluoride

cofcl

545

CCl₂O

Phosgene

cl2co

546

COBr₂

Carbonic dibromide

cobr2

547

BF₃^-

Borane, trifluoro- anion

bf3-

548

AlF₂Cl

Aluminum chloride difluoride

alclf2

549

AlFCl₂

Aluminum dichloride fluoride

alcl2f

550

AlCl₃

Aluminum trichloride

alcl3

551

AlBr₃

Aluminum Bromide

albr3

552

ClO₃

Chlorine trioxide

clo3

553

ClO₃^-

chlorate anion

clo3-

554

BrO₃^-

Bromate anion

bro3-

555

CF₃

Trifluoromethyl radical

cf3

556

CCl₃

Trichloromethyl radical

ccl3

557

CCl₃^-

Trichloromethyl anion

ccl3-

558

CCl₃⁺

Trichloromethyl cation

ccl3+

559

SiCl₃

trichlorosilyl radical

sicl3

560

SiCl₃⁺

trichlorosilyl cation

sicl3+

561

FSSF

Difluorodisulfane

fssf

562

S₂F₂

Thio-thionyl fluoride

s2f2

563

SOCl₂

thionyl chloride

socl2

564

SeOCl₂

selenium oxychloride

seocl2

565

NF₃^-

Nitrogen trifluoride anion

nf3-

566

NF₃⁺

Nitrogen trifluoride cation

nf3+

567

PF₃

Phosphorus trifluoride

pf3

568

AsF₃

Arsenic trifluoride

asf3

569

PCl₃

Phosphorus trichloride

pcl3

570

SbF₃

Antimony Trifluoride

sbf3

571

SbCl₃

Antimony Trichloride

sbcl3

572

AsBr₃

Arsenic tribromide

asbr3

573

NI₃

Nitrogen triiodide

ni3

574

PI₃

Phosphorus triiodide

pi3

575

ClSSCl

Disulfur dichloride

s2cl2

576

BrF₃

Bromine trifluoride

brf3

577

IF₃

iodone trifluoride

if3

578

CHF₂Cl

difluorochloromethane

chf2cl

579

CHFCl₂

fluorodichloromethane

chfcl2

580

CHCl₃

Chloroform

chcl3

581

SiHCl₃

Trichlorosilane

sihcl3

582

CHF₂I

difluoroiodomethane

chf2i

583

CHFClI

fluorochloroiodomethane

chfcli

584

CHCl₂I

dichloroiodomethane

chcl2i

585

CHClBr₂

Methane, dibromochloro-

chclbr2

586

CHBr₃

bromoform

chbr3

587

CHI₃

Iodoform

chi3

588

C₂H₂F₂

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

c2h2f2e

589

C₂H₂F₂

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

c2h2f2z

590

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

591

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

592

CHClCHCl

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

chclchcle

593

CHClCHCl

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

chclchclz

594

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

595

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

596

CH₃COF

Acetyl fluoride

ch3cof

597

CH₂ClCHO

chloroacetaldehyde

ch2clcho

598

CH₃COCl

Acetyl Chloride

ch3cocl

599

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

600

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

601

CH₂CFCH₃

2-fluoropropene

2fpro

602

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

603

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

604

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

605

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

606

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

607

CH₃CH₂CH₂Br

n-propyl bromide

prbr

608

CH₃CHBrCH₃

i-propyl bromide

iprbr

609

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

610

C₅H₅^-

cylopentadienyl anion

c5h5-

611

C₅H₆

1,3-Cyclopentadiene

c542927

612

C₅H₆

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

c78808

613

C₅H₆

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

c2004695

614

C₅H₆

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

c1574409

615

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

616

C₅H₆

Cyclopropylacetylene

c6746947

617

C₅H₇

1,3-pentadienyl radical

pdyl

618

C₅H₇

cyclopentenyl radical

cpyl

619

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

620

C₅H₈

1,2-Pentadiene

c591957

621

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

622

C₅H₈

1,3-Pentadiene, (E)-

c2004708

623

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

624

C₅H₈

1,4-Pentadiene

c591935

625

C₅H₈

2,3-Pentadiene

c591968

626

C₅H₈

Cyclobutane, methylene-

c1120565

627

C₅H₈

Cyclopentene

c142290

628

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

629

C₅H₁₀

1-Butene, 2-methyl-

c563462

630

C₅H₁₀

2-Butene, 2-methyl-

c513359

631

C₅H₁₀

2-Pentene, (E)-

c646048

632

C₅H₁₀

2-Pentene, (Z)-

c627203

633

C₅H₁₀

Cyclopentane

c287923

634

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

635

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

636

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

637

C₅H₁₂

Butane, 2-methyl-

buta2

638

C₅H₁₂

Pentane

pentane

639

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

640

Si(CH₃)₄

tetramethylsilane

tms

641

N₂O₃

Dinitrogen trioxide

n2o3

642

C₃H₂N₂

Malononitrile

c3h2n2

643

C₂H₃N₃

1H-1,2,4-Triazole

c288880

644

C₃H₄N₂

1H-Pyrazole

1hpyraz

645

C₄H₅N

(E)-2-Butenenitrile

c627269

646

C₄H₅N

(Z)-2-Butenenitrile

c1190767

647

C₄H₅N

2H-pyrrole

pyrrole2

648

C₄H₅N

3H-pyrrole

pyrrole3

649

C₄H₅N

Cyclopropanecarbonitrile

c5500210

650

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

651

C₃H₆N₂

3-Aminopropionitrile

c151188

652

C₅H₈

Bicyclo[2.1.0]pentane

c185944

653

C₅H₈

Spiropentane

c157404

654

C₄H₉N

Cyclobutylamine

cbam

655

C₄H₉N

Pyrrolidine

pyrrolidine

656

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

657

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

658

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

659

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

660

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

661

C₃O₂⁺

Carbon suboxide cation

c3o2+

662

CaCO₃

Calcium Carbonate

caco3

663

PO₄^---

phosphate

po4---

664

SO₄^--

sulfate

so4--

665

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

666

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

667

CH₃NO₃

Methyl nitrate

ch3no3

668

C₄H₄O

Furan

furan

669

C₄H₄O⁺

Furan cation

furan+

670

C₄H₄S

Thiophene

furans

671

C₃H₄O₂

β–Propiolactone

beta

672

C₃H₄O₂

2-Propenoic acid

propenoic2

673

C₃H₄O₂

propanedial

674

C₃H₄O₂

propenalol

675

C₂H₄O₃

trioxolane124

triox

676

HOCH₂COOH

Hydroxyacetic acid

hac

677

CH₂CHCONH₂

Acrylamide

c79061

678

CH₅N₃S

Hydrazinecarbothioamide

c79196

679

H₂NCH₂COOH

Glycine

glycine

680

C₄H₆O

cis-2-butenal

butenal2c

681

C₄H₆O

Cyclobutanone

cbutone

682

C₄H₆O

Furan, 2,3-dihydro-

furan23h

683

C₄H₆O

Furan, 2,5-dihydro-

furan25h

684

CHOCHCHCH₃

2-Butenal

butenal2

685

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

686

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

687

C₂H₆N₂O

Urea, methyl-

c598505

688

C₃H₆O₂

1,3-Dioxolane

dioxolane

689

CH₃CH₂COOH

Propanoic Acid

propanoic

690

CH₃COOCH₃

methyl acetate

aame

691

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

692

C₃H₇NO

dimethylformamide

dmf

693

C₃H₇NO

Propanamide

propanam

694

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

695

C₄H₈O

Cyclobutanol

c2919235

696

C₄H₈O

Furan, tetrahydro-

thf

697

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

698

CH₃COCH₂CH₃

2-Butanone

buta2one

699

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

700

CHOCH₂CH₂CH₃

Butanal

butanal

701

C₃H₈O₂

1,3-Propanediol

c504632

702

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

703

C₃H₈O₂

Methane, dimethoxy-

c109875

704

C₃H₈O₂

Propylene glycol

c57556

705

C₃H₈S₂

1,3-Propanedithiol

c109808

706

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

707

C₄H₁₀O

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

butanol2

708

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

709

C₄H₁₀O

Ethoxy ethane

etoet

710

C₄H₁₀O

Propane, 2-methoxy-

c598538

711

C₄H₁₀O⁺

1-Butanol cation

butanol1+

712

C₂H₅SC₂H₅

Diethyl sulfide

etset

713

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

714

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

715

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

716

FNO₃

Fluorine nitrate

fno3

717

TiCl₄

Titanium tetrachloride

ticl4

718

ClO₄^-

perchlorate anion

clo4-

719

BF₄^-

tetrafluoroboron anion

bf4-

720

ClFO₃

Perchloryl fluoride

clfo3

721

SO₂Cl₂

Sulfuryl chloride

so2cl2

722

F₃NO

Nitrogen trifluoride oxide

f3no

723

F₃PO

Phosphoryl fluoride

pf3o

724

Cl₃PO

Phosphoryl chloride

pcl3o

725

CF₄

Carbon tetrafluoride

cf4

726

SiF₄

Silicon tetrafluoride

sif4

727

CFCl₃

Trichloromonofluoromethane

cfcl3

728

CCl₄

Carbon tetrachloride

ccl4

729

CCl₄⁺

Carbon tetrachloride cation

ccl4+

730

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

731

SiCl₄

Silane, tetrachloro-

sicl4

732

CF₃I

trifluoroiodomethane

cf3i

733

CBrCl₃

Methane, bromotrichloro-

cbrcl3

734

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

735

GeCl₄

Germanium Tetrachloride

gecl4

736

CCl₃I

trichloroiodomethane

ccl3i

737

CFClBrI

fluorochlorobromoiodomethane

cfclbri

738

CF₂I₂

difluorodiiodomethane

cf2i2

739

CCl₂I₂

dichlorodiiodomethane

ccl2i2

740

CBr₃I

tribromoiododmethane

cbr3i

741

GeBr₄

Germanium tetrabromide

gebr4

742

CI₄

tetraiodomethane

ci4

743

SiI₄

silicon tetraiodide

sii4

744

C₂HF₃

Trifluoroethylene

c2hf3

745

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

746

CHClCCl₂

Trichloroethylene

chclccl2

747

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

748

HSO₃F

Fluorosulfonic acid

hso3f

749

CHClCCHCl

1,3-dichloroallene

chclcchcl

750

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

751

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

752

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

753

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

754

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

755

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

756

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

757

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

758

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

759

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

760

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

761

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

762

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

763

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

764

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

765

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

766

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

767

CH₃CClCHCH₃

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

bute2cl2e

768

CH₃CClCHCH₃

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

bute2cl2z

769

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

770

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

771

C₄H₉F

1-fluorobutane

butaf1

772

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

773

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

774

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

775

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

776

XeF₄

Xenon tetrafluoride

xef4

777

C₆H₄

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

c6h4e

778

C₆H₄

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

c6h4z

779

C₆H₄

Benzyne

benzyne

780

C₆H₅

phenyl

781

C₆H₆

2,4-Hexadiyne

hexadiyne

782

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

783

C₆H₆

Benzene

benzene

784

C₆H₆⁺

Benzene cation

c6h6+

785

C₆H₈

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

c821078

786

C₆H₈

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

hexatri135

787

C₆H₈

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

hetr234c

788

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

789

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

790

C₆H₈

3-Methylenecyclopentene

c930267

791

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

792

C₆H₈

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

c30830207

793

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

794

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

795

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

796

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

797

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

798

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

799

C₆H₁₀

1-Hexyne

hexyne1

800

C₆H₁₀

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

hexdi24ee

801

C₆H₁₀

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

hexdi24ez

802

C₆H₁₀

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

hexdi24zz

803

C₆H₁₀

2-Hexyne

c764352

804

C₆H₁₀

cyclohexene

805

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

806

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

807

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

808

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

809

C₆H₁₂

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

dmcb12t

810

C₆H₁₂

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

dmcb13t

811

C₆H₁₂

(E)-2-Hexene

e2hexene

812

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

813

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

814

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

815

C₆H₁₂

3-methylenepentane

c760214

816

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

817

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

818

C₆H₁₂

Cyclohexane

cyclohexane

819

C₆H₁₂

Cyclopentane, methyl-

c96377

820

C₆H₁₂

Ethylcyclobutane

c4806615

821

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

822

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

823

C₆H₁₄

Hexane

hexane

824

C₆H₁₄

Pentane, 2-methyl-

penta2

825

C₆H₁₄

Pentane, 3-methyl-

penta3

826

C₄N₂

2-Butynedinitrile

c4n2

827

C₂H₂N₄

sym-tetrazine

ttz

828

C₃H₃N₃

1,3,5-Triazine

triazine135

829

CH₃N₅

5-Aminotetrazole

c4418615

830

C₄H₄N₂

1,3-Diazine

diazine13

831

C₄H₄N₂

Pyrazine

pyrazine

832

C₄H₄N₂

Pyridazine

pyridazine

833

C₄H₄N₂

Succinonitrile

c110612

834

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

835

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

836

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

837

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

838

C₅H₅N

E-2,4-pentadienenitrile

bdcn

839

C₅H₅N

Pyridine

pyridine

840

B₃N₃H₆

borazine

841

C₆H₆

Fulvene

fulvene

842

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

843

C₅H₇N

(E)-2-Pentenenitrile

c26294984

844

C₅H₇N

(E)-3-Pentenenitrile

c16529661

845

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

846

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

847

C₅H₇N

Cyclobutanecarbonitrile

c4426113

848

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

849

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

850

C₅H₉N

Pentanenitrile

c110598

851

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

852

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

853

C₅H₁₁N

Cyclopentanamine

cypentam

854

C₅H₁₁N

Piperidine

piper

855

C₄H₁₂N₂

1,2-Butanediamine

c4426486

856

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

857

Li₂CO₃

Lithium Carbonate

li2co3

858

C₂O₄^--

oxalate anion

c2o4

859

N₂O₄

Dinitrogen tetroxide

n2o4

860

C₂H₃NO₃

Oxamic acid

oxamic

861

C₄H₄O₂

2(5H)-Furanone

furanone

862

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

863

C₂H₄N₂O₂

Oxalamide

oxalamide

864

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

865

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

866

C₂H₄O₄

Formic acid dimer

fadimer

867

C₄H₅NO

3-Methylisoxazole

isox3m

868

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

869

C₄H₅NS

4-Methylthiazole

c693958

870

C₅H₆S

Thiophene, 2-methyl-

c554143

871

C₅H₆S

Thiophene, 3-methyl-

c616444

872

C₄H₆O₂

2,3-Butanedione

c431038

873

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

874

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

875

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

876

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

877

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

878

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

879

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

880

C₄H₆OS

Vinyl sulfoxide

c1115157

881

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

882

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

883

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

884

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

885

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

886

C₄H₇NO

2-Pyrrolidinone

c616455

887

C₄H₇NO

Methacrylamide

c79390

888

C₄H₇NO

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

c1120645

889

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

890

C₃H₇ONO

Propyl nitrite

prono

891

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

892

CH₃CH(NH₂)COOH

Alanine

alanine

893

CH₃NHCH₂COOH

Sarcosine

sarcosine

894

NH₂CH₂CH₂COOH

β–alanine

betaalanine

895

NH₂COOC₂H₅

Urethane

urethane

896

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

897

C₅H₈O

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

c1487156

898

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

899

NH₂CONHC₂H₅

Urea, ethyl-

c625525

900

C₄H₈O₂

1,3-Dioxane

dioxan13

901

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

902

C₄H₈O₂

1,4-Dioxane

dioxan14

903

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

904

C₄H₈OS

s-Ethyl thioacetate

c625605

905

C₃H₈O₃

1,2,3-Propanetriol

glycerin

906

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

907

C₄H₉NO

Butanamide

c541355

908

C₄H₉NO

Propanamide, 2-methyl-

c563837

909

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

910

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

911

C₅H₁₀O

2-Pentanone

mpk

912

C₅H₁₀O

Cyclopentanol

c96413

913

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

914

C₅H₁₀O

Pentanal

pal

915

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

916

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

917

C₅H₁₀S

Cyclopentanethiol

c1679078

918

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

919

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

920

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

921

C₄H₁₀O₂

1,3-Butanediol

budiol13

922

C₄H₁₀O₂

1,4-Butanediol

budiol14

923

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

924

C₄H₁₀OS

Diethyl sulfoxide

c70291

925

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

926

C₄H₁₁NO

Diethylhydroxylamine

c3710847

927

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

928

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

929

C₅H₁₂O

1-Pentanol

pentanol1

930

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

931

C₅H₁₂O

2-Pentanol

peol2

932

C₅H₁₂O

3-Pentanol

pentan3ol

933

C₅H₁₂O

Butane, 1-methoxy-

meobu

934

C₅H₁₂O

Propane, 1-ethoxy-

proet

935

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

936

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

937

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

938

C₅H₁₂S

1-Pentanethiol

c110667

939

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

940

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

941

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

942

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

943

C₅H₁₂S

Ethyl propyl sulfide

c4110503

944

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

945

C₅H₁₂S

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

c6163640

946

CF₃CN

Acetonitrile, trifluoro-

cf3cn

947

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

948

B₂F₄

Diboron tetrafluoride

b2f4

949

C₂F₄

Tetrafluoroethylene

c2f4

950

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

951

C₂FCl₃

fluorotrichloroethene

c2fcl3

952

C₂Cl₄

Tetrachloroethylene

c2cl4

953

PF₅

Phosphorus pentafluoride

pf5

954

AsF₅

Arsenic pentafluoride

asf5

955

PCl₅

Phosphorus pentachloride

pcl5

956

SbCl₅

Antimony pentachloride

sbcl5

957

BrF₅

bromine pentafluoride

brf5

958

ClF₅

chlorinepentafluoride

clf5

959

IF₅

pentafluoroiodine

if5

960

CF₃CHO

trifluoroacetaldehyde

cf3cho

961

CCl₃CHO

trichloroacetaldehyde

ccl3cho

962

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

963

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

964

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

965

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

966

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

967

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

968

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

969

C₄H₈Cl₂

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

c2211678

970

C₄H₈Cl₂

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

c4028562

971

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

972

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

973

C₆H₅CH₂

benzyl radical

benzyl

974

C₆H₅CH₃

toluene

975

C₇H₈

cycloheptatriene

cht

976

C₇H₈

Norbornadiene

norbor

977

C₇H₈

Quadricyclane

qucy

978

C₇H₁₂

Norbornane

nor

979

C₇H₁₆

2-methylhexane

2mhex

980

C₇H₁₆

3-methylhexane

hex3m

981

C₇H₁₆

heptane

982

C₆H₇N

2-Methylpyridine

983

C₆H₅NH₂

aniline

984

C₆H₁₃N

2-Methylpiperidine

pip2m

985

C₆H₁₃N

cyclohexanamine

cham

986

C₆H₁₅N

triethylamine

tea

987

N₂O₅

Dinitrogen pentoxide

n2o5

988

C₄H₂O₃

Maleic Anhydride

malan

989

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

990

C₅H₄O₂

furfural

991

C₆H₅O

phenoxy radical

phenoxy

992

C₅H₅NO

2(1H)-Pyridinone

c72762006

993

C₅H₅NO

2(3H)-Pyridinone

c9000048

994

C₅H₅NO

2(5H)-Pyridinone

c9000037

995

C₅H₅NO

2-Pyridinol

c109104

996

C₅H₅NO

3(2H)-Pyridinone

c9000004

997

C₅H₅NO

3(4H)-Pyridinone

c9000026

998

C₅H₅NO

3(6H)-Pyridinone

c9000015

999

C₅H₅NO

3-Pyridinol

c109002

1000

C₅H₅NO

4(1H)-Pryidinone

c9000060

1001

C₅H₅NO

4(3H)-Pryidinone

c9000059

1002

C₅H₅NO

4-Pyridinol

c626642

1003

C₆H₅OH

phenol

1004

C₆H₆O

2,4-Cyclohexadienone

c24599573

1005

C₆H₅SH

Benzenethiol

phsh

1006

HO₂CCHNH₂CH₂OH

Serine

serine

1007

C₄H₈O₂S

Sulfolane

sulfolane

1008

CH(C₂H₃)₃

trivinyl methane

tvm

1009

C₆H₁₀O

cyclohexanone

chexo

1010

C₆H₁₂O

hexanal

c6h12o

1011

C₃H₇OC₃H₇

di-n-propyl ether

propr

1012

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1013

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1014

CF₃CHCl₂

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

cf3chcl2

1015

CHCl₂CClF₂

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

chcl2cclf2

1016

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1017

C₆H₅F

Fluorobenzene

bzf

1018

C₆H₅Cl

chlorobenzene

bzcl

1019

C₆H₅Br

bromobenzene

bzbr

1020

C₆H₅CCH

phenylacetylene

phac

1021

C₈H₆

benzocyclobutadiene

bcbd

1022

C₈H₆

Pentalene

pentalene

1023

C₆H₅CHCH₂

Styrene

styrene

1024

C₈H₈

cubane

1025

C₈H₈

cyclooctatetraene

cot

1026

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1027

CH₃C₆H₄CH₃

meta-xylene

mxylene

1028

CH₃C₆H₄CH₃

paraxylene

pxylene

1029

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1030

C₈H₁₆

cyclooctane

cyclooct

1031

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1032

C₈H₁₈

Octane

c8h18

1033

C₆H₅CN

phenyl cyanide

phcn

1034

C₄O₄^--

squarate dianion

c4o4--

1035

S₈

Octasulfur

1036

C₆H₄O₂

parabenzoquinone

pbq

1037

C₄H₄N₂O₂

Uracil

uracil

1038

C₆H₅OCH₃

Anisole

anisole

1039

C₅H₉NO₂

Proline

proline

1040

C₆H₁₂O₂

Methyl pivalate

c598981

1041

C₆H₁₂O₂

Hexanoic acid

hexa

1042

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1043

CF₂ClCF₂Cl

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

cf2clcf2cl

1044

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1045

CF₂ClCFCl₂

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

cf2clcfcl2

1046

CF₃CCl₃

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

cf3ccl3

1047

C₂F₆

hexafluoroethane

c2f6

1048

IF₇

Iodine heptafluoride

if7

1049

C₆H₄F₂

metadifluorobenzene

mdfb

1050

C₆H₄F₂

orthodifluorobenzene

odfb

1051

C₆H₄F₂

1,4-difluorobenzene

pdfb

1052

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1053

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1054

C₉H₈

Indene

indene

1055

C₉H₁₂

n-propyl benzene

prbz

1056

C₅H₄N₄

purine

1057

C₈H₇N

Indole

indole

1058

C₃H₃N₃O₃

cyanuric acid

cyanuric

1059

C₆H₅NO₂

Nitrobenzene

c6h5no2

1060

C₆H₅COOH

benzoic acid

benzo

1061

C₁₀H₈

Azulene

azu

1062

C₁₀H₁₆

adamantane

1063

C₆N₄

Tetracyanoethylene

tcne

1064

C₁₀H₂₂

Decane

decane

1065

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1066

C₃F₈

perfluoropropane

c3f8

1067

Fe(C₅H₅)₂

ferrocene

fecp2

1068

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1069

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1070

C₁₂H₈

Acenaphthylene

acenaph

1071

C₁₂H₁₀

biphenyl

1072

C₁₂H₁₀

Heptalene

heptalene

1073

C₆H₁₂O₆

Inositol

inositol

1074

C₆F₆

hexafluorobenzene

c6f6

1075

C₁₃H₁₀

Fluorene

fluorene

1076

C₁₄H₁₀

Anthracene

anth

1077

C₁₄H₁₀

Phenanthrene

phenanthrene

1078

C₁₄H₁₄

Bibenzyl

bibenzyl

1079

C₁₂H₁₀N₂

azobenzene

1080

C₆H₅COC₆H₅

benzophenone

1081

C₁₆H₁₀

Pyrene

pyrene

1082

C₁₈H₁₂

Tetracene

tetracene

1083

C₁₉H₁₆

Triphenylmethane

tpm

1084

C₂₄H₁₂

Coronene

coronene

1085

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