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 MP4 /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	LiH	Lithium Hydride	¹Σ	C_∞v
15	LiH⁺	lithium hydride cation	²Σ	C_∞v
16	NaH	sodium hydride	¹Σ	C_∞v
17	NaH⁺	sodium hydride cation	²Σ	C_∞v
18	KH	Potassium hydride	¹Σ	C_∞v
19	Be	Beryllium atom	¹S	K_h
20	Be⁺	Beryllium atom cation	²S	K_h
21	Mg	Magnesium atom	¹S	K_h
22	Mg⁺	Magnesium atom cation	²S	K_h
23	BeH	beryllium monohydride	²Σ	C_∞v
24	MgH	magnesium monohydride	²Σ	C_∞v
25	CaH	Calcium monohydride	²Σ	C_∞v
26	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
27	TiH	Titanium monohydride	⁴Φ	C_∞v
28	ZnH⁺	Zinc, protonated
29	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
30	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
31	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
32	BeH₂⁺	Beryllium dihydride cation
33	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
34	B	Boron atom	²P	K_h
35	B	Boron atom	⁴P	K_h
36	B⁺	Boron atom cation	¹S	K_h
37	Al	Aluminum atom	²P	K_h
38	Al^-	Aluminum atom anion	³P	K_h
39	Al⁺	Aluminum atom cation	¹S	K_h
40	Sc	Scandium atom	²D	K_h
41	Sc⁺	Scandium cation	³D	K_h
42	Ga	Gallium atom	²P
43	Ga^-	Gallium atom anion	³P	O_h
44	Ga⁺	Gallium atom cation	¹S
45	BH	Boron monohydride	¹Σ	C_∞v
46	BH	Boron monohydride	³Π	C_∞v
47	BH^-	boron monohydride anion	⁴Σ	C_∞v
48	ScH	Scandium monohydride	¹Σ	C_∞v
49	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
50	GaH	Gallium monohydride	¹Σ	C_∞v
51	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
52	BH₂^-	boron dihydride anion	³B₁	C_2v
53	BH₂^-	boron dihydride anion	¹A₁	C_2v
54	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
55	BH₃	boron trihydride	¹A₁^'	D_3h
56	BH₃⁺	boron trihydride cation	²B₂	C_2v
57	BH₃⁺	boron trihydride cation		C_2v
58	AlH₃	aluminum trihydride	¹A₁^'	D_3h
59	AlH₃^-	aluminum trihydride anion		C_3v
60	ScH₃	Scandium trihydride	¹A₁^'	D_3h
61	ScH₃	Scandium trihydride	¹A₁	C_3v
62	GaH₃	Gallium trihydride	¹A₁^'	D_3h
63	BH₄	borohydride	²B₂	C_2v
64	BH₄^-	borohydride anion	¹A₁	T_d
65	C	Carbon atom	³P₀	K_h
66	C	Carbon atom	³P₁	K_h
67	C^-	Carbon atom anion	²D	K_h
68	C⁺	Carbon atom cation	²P	K_h
69	Si	Silicon atom	³P	K_h
70	Si	Silicon atom	¹S	K_h
71	Si^-	Silicon atom anion	⁴S	K_h
72	Si⁺	Silicon atom cation	²P	K_h
73	Ge^-	Germanium anion	⁴S	K_h
74	Ge⁺	Germanium cation	²P	K_h
75	SiH	Silylidyne	²Π	C_∞v
76	SiH^-	silicon monohydride anion	³Σ	C_∞v
77	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
78	GeH	germylidene	²Π	C_∞v
79	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
80	CH₂	Methylene	³B₁	C_2v
81	CH₂	Methylene	³Σ_G	D_∞h
82	CH₂	Methylene	¹A₁	C_2v
83	CH₂^-	methylene anion	²B₁	C_2v
84	CH₂⁺	methylene cation	²A₁	C_2v
85	CH₂⁺	methylene cation	²Π	D_∞h
86	SiH₂	silicon dihydride	³B₁	C_2v
87	GeH₂	germylene	¹A₁	C_2v
88	GeH₂^-	germylene anion	²B₁	C_2v
89	CH₃	Methyl radical	²A₁	D_3h
90	CH₃^-	methyl anion	¹A₁	C_3v
91	CH₃⁺	methyl cation	¹A₁^'	D_3h
92	SiH₃	Silyl radical	²A₁	C_3v
93	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
94	GeH₃⁺	germyl cation	¹A₁^'	D_3h
95	CD₄	methane-d4	¹A₁	T_d
96	CH₂D₂	methane-d2	¹A₁	C_2v
97	CH₃D	methane-d	¹A₁	C_3v
98	CH₄	Methane	¹A₁	T_d
99	CH₄^-	Methane anion	²A₁	T_d
100	CH₄^-	Methane anion	²A₁	C_3v
101	CHD₃	methane-d3	¹A₁	C_3v
102	SiH₂D₂	silane-d2
103	SiH₄	Silane	¹A₁	T_d
104	GeH₄	Germane	¹A₁	T_d
105	SiH₅⁺	Silane, protonated
106	N	Nitrogen atom	⁴S	K_h
107	N	Nitrogen atom	²D	K_h
108	N⁺	Nitrogen atom cation	³P	K_h
109	P	Phosphorus atom	⁴S	K_h
110	V	Vanadium atom	⁴F	K_h
111	V⁺	Vanadium atom cation	⁵D	K_h
112	As	Arsenic atomic	⁴S	K_h
113	As^-	Arsenic anion	³P	K_h
114	As⁺	Arsenic cation	³P	K_h
115	PH	phosphorus monohydride	³Σ^-	C_∞v
116	AsH	Arsenic monohydride	¹Σ	C_∞v
117	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
118	NH₂	Amino radical	²B₁	C_2v
119	NH₂⁺	Amino cation	³B₁	C_2v
120	NH₂⁺	Amino cation	¹A₁	C_2v
121	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
122	NH₃	Ammonia	¹A₁	C_3v
123	NH₃^-	Ammonia anion	²A₁	C_3v
124	NH₃⁺	ammonia cation	²A₂^"	D_3h
125	PH₃	Phosphine	¹A₁	C_3v
126	PH₃⁺	Phosphine cation	²A₁	C_3v
127	AsH₃	Arsine	¹A₁	C_3v
128	NH₄	Ammonium radical
129	NH₄⁺	ammonium cation	¹A₁	T_d
130	PH₄	Phosphoranyl radical
131	PH₄⁺	phosphonium cation
132	O	Oxygen atom	³S	K_h
133	O⁺	Oxygen atom cation	⁴S	K_h
134	S	Sulfur atom	³P	K_h
135	S	Sulfur atom
136	S^-	Sulfur atom anion	²P	K_h
137	S⁺	Sulfur atom cation	⁴S	K_h
138	Se	Selenium atom	³P	K_h
139	Se^-	Selenium atom anion	²P	K_h
140	Se⁺	Selenium atom cation	⁴S	K_h
141	OH	Hydroxyl radical	²Π	C_∞v
142	OH^-	hydroxide anion	¹Σ	C_∞v
143	OH⁺	hydoxyl cation	³Σ	C_∞v
144	HS	Mercapto radical	²Π	C_∞v
145	HS^-	mercapto anion	¹Σ	C_∞v
146	HS⁺	sulfur monohydride cation	³Σ	C_∞v
147	CrH	Chromium hydride	⁶Σ	C_∞v
148	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
149	HSe	Selenium monohydride	²Π	C_∞v
150	HSe^-	selenium monohydride anion	¹Σ	C_∞v
151	HSe⁺	selenium monohydride cation	³Σ	C_∞v
152	H₂O	Water	¹A₁	C_2v
153	H₂O^-	water anion	²A₁	C_2v
154	H₂O^-	water anion	²A^'	C_s
155	H₂O⁺	water cation	²B₁	C_2v
156	HDO	Water-d1	¹A₁	C_2v
157	H₂S	Hydrogen sulfide	¹A₁	C_2v
158	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
159	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
160	H₂Se	Hydrogen selenide	¹A₁	C_2v
161	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
162	H₃O⁺	hydronium cation	¹A₁	C_3v
163	H₃S⁺	Sulfonium cation	¹A₁	C_3v
164	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
165	F	Fluorine atom	²P	K_h
166	F^-	Fluorine atom anion	¹S	K_h
167	F⁺	Fluorine atom cation	³S	K_h
168	F⁺	Fluorine atom cation	¹D	K_h
169	Cl	Chlorine atom	²P	K_h
170	Cl^-	Chlorine atom anion	¹S	K_h
171	Cl⁺	Chlorine atom cation	³P	K_h
172	Cl⁺	Chlorine atom cation	¹D	K_h
173	Br	Bromine atom	²P	K_h
174	Br^-	Bromine atom anion	¹S	K_h
175	Br⁺	Bromine atom cation	³P	K_h
176	HF	Hydrogen fluoride	¹Σ	C_∞v
177	HCl	Hydrogen chloride	¹Σ	C_∞v
178	HCl⁺	hydrogen chloride cation	²Π	C_∞v
179	HBr	hydrogen bromide	¹Σ	C_∞v
180	HBr^-	hydrogen bromide anion	²Σ	C_∞v
181	HBr⁺	hydrogen bromide cation	²Π	C_∞v
182	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
183	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
184	Ne	Neon atom	¹S	K_h
185	Ne	Neon atom
186	Ne⁺	Neon atom cation	²P	K_h
187	Ar	Argon atom	¹S	K_h
188	Kr	Krypton atom	¹S	K_h
189	Kr⁺	Krypton cation	²P	K_h
190	HeLi⁺	Helium Lithium cation
191	NeH	neon hydrogen	²Σ	C_∞v
192	ArH⁺	Argon hydride cation	¹Σ	C_∞v
193	KrH⁺	Protonated Krypton	¹Σ	C_∞v
194	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
195	Li₂	Lithium diatomic	¹Σ_g	D_∞v
196	Na₂	Sodium diatomic	¹Σ_g	D_∞h
197	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
198	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
199	NaK⁺	Sodium Potassium diatomic cation		1
200	K₂	Potassium diatomic	¹Σ_g	D_∞h
201	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
202	Be₂	Beryllium diatomic	³Π_g	D_∞h
203	BeMg	Beryllium Magnesium	¹Σ	C_∞v
204	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
205	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
206	LiB	Lithium boride	³Π	C_∞v
207	LiAl	Lithium Aluminum
208	NaAl	Sodium aluminum	¹Σ	C_∞v
209	BeB	Beryllium monoboride	²Π	C_∞v
210	B₂	Boron diatomic	³Σ_g	D_∞h
211	B₂	Boron diatomic	¹Σ_g	D_∞h
212	B₂	Boron diatomic	⁵Σ_u	D_∞h
213	B₂⁺	Boron diatomic cation	²Π	D_∞h
214	BAl	Boron Aluminum	³Σ	C_∞v
215	BGa	Boron Gallium	³Σ	C_∞v
216	AlGa	Aluminum Gallium	³Σ	C_∞v
217	AlGa	Aluminum Gallium	¹Σ	C_∞v
218	Ga₂	Gallium diatomic	³P_iu
219	HBBH	Diborane(2)	³Σ_G	D_∞h
220	LiBH₄	Lithium borohydride	¹A₁	C_3v
221	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
222	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
223	B₂H₆	Diborane	¹A_g	D_2h
224	B₂H₆⁺	Diborane cation
225	Al₂H₆	dialane	¹A_G	D_2h
226	Ga₂H₆	digallane	¹A_G	D_2h
227	LiC	Lithium Carbide	⁴Σ	C_∞v
228	BeC	Beryllium Carbide	³Σ^-	C_∞v
229	BeC	Beryllium Carbide
230	CaC	Calcium monocarbide
231	BC	boron monocarbide	⁴Σ^-	C_∞v
232	AlC	Aluminum carbide	⁴Σ	C_∞v
233	BSi	Boron silicide	⁴Σ	C_∞v
234	BSi	Boron silicide	²Σ	C_∞v
235	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
236	C₂	Carbon diatomic	³Σ_g^-
237	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
238	SiC	silicon monocarbide	³Σ	C_∞v
239	SiC	silicon monocarbide	¹Σ	C_∞v
240	SiGe	Silicon Germanium
241	C₂H	Ethynyl radical	²Σ	C_∞v
242	C₂H^-	Ethynyl anion	¹Σ	C_∞v
243	C₂H₂	Acetylene	¹Σ_g	D_∞h
244	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
245	C₂H₂⁺	acetylene cation
246	CCH₂	vinylidene	³B₂	C_2v
247	H₂CC^-	vinylidene anion
248	HCCH^-	acetylene anion
249	HCCH^-	acetylene anion
250	CH₃Li	methyl lithium	¹A₁	C_3v
251	CH₂BH	methyleneborane	¹A₁	C_2v
252	C₂H₃	vinyl	²A^'	C_s
253	C₂H₃^-	vinyl anion	¹A^'	C_s
254	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
255	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
256	C₂H₄	Ethylene	¹A_g	D_2h
257	C₂H₄^-	Ethylene anion	²A_g	C_2h
258	C₂H₄⁺	Ethylene cation	²B₃	D₂
259	Si₂H₄	Disilene
260	CH₃BH₂	methylborane	¹A^'	C_s
261	C₂H₅	Ethyl radical	²A^'	C_s
262	C₂H₅^-	Ethyl anion	¹A^'	C_s
263	C₂H₆	Ethane	¹A_1g	D_3d
264	C₂H₆	Ethane	¹A₁^'	D_3h
265	Si₂H₆	disilane	¹E_u	D_3d
266	LiP	Lithium monophosphide
267	LiP	Lithium monophosphide
268	BeN	Beryllium mononitride	⁴Σ	C_∞v
269	BeN	Beryllium mononitride	²Π	C_∞v
270	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
271	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
272	MgN	Magnesium Nitride
273	MgN	Magnesium Nitride
274	BP	Boron monophosphide	³Π	C_∞v
275	BP	Boron monophosphide	¹Σ	C_∞v
276	AlP	Aluminum monophosphide	³Σ	C_∞v
277	AlP	Aluminum monophosphide	³Π	C_∞v
278	AlP	Aluminum monophosphide	¹Σ	C_∞v
279	GaN	Gallium mononitride	³Π	C_∞v
280	GaN	Gallium mononitride	¹Σ	C_∞v
281	GaP	Gallium monophosphide	³Σ	C_∞v
282	GaP	Gallium monophosphide	¹Σ	C_∞v
283	GaAs	Gallium arsenide	³Π
284	GaAs	Gallium arsenide	¹Σ
285	BN	boron nitride	³Π	C_∞v
286	BN	boron nitride	¹Σ	C_∞v
287	CN	Cyano radical	²Σ	C_∞v
288	CN^-	cyanide anion	¹Σ	C_∞v
289	SiP	Silicon monophosphide	²Π	C_∞v
290	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
291	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
292	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
293	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
294	AsN	Arsenic mononitride	¹Σ	C_∞v
295	AsP	Arsenic monophosphide	¹Σ	C_∞v
296	HCN	Hydrogen cyanide	¹Σ	C_∞v
297	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
298	HNC⁺	hydrogen isocyanide cation
299	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
300	LiNH₂	lithium amide
301	HBNH	Boranimine	¹Σ	C_∞v
302	CNH₂	Aminomethylidyne radical	²B₂	C_2v
303	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
304	HCNH	methyleneazane	²A^'	CS cis
305	HCNH	methyleneazane	²A^'	CS trans
306	N₂H₂	(E)-diazene	¹A_g	C_2h
307	N₂H₂	(Z)-Diazene	¹A₁	C_2v
308	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
309	CH₂NH	Methanimine	¹A^'	C_s
310	CH₂NH⁺	Methanimine cation
311	CHNH₂	aminomethylene
312	CHNH₂⁺	Aminocarbene cation
313	CH₂PH	Phosphaethene	¹A^'	C_s
314	BH₂NH₂	Boranamine
315	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
316	N₂H₄	Hydrazine	¹A	C₂
317	N₂H₄⁺	hydrazine cation	²A_G	C_2h
318	CH₃NH₂	methyl amine	¹A^'	C_s
319	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
320	SiH₃NH₂	Silane, amino
321	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
322	BH₃PH₃	borane phosphine
323	BH₃NH₃	borane ammonia	¹A₁	C_3v
324	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
325	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
326	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
327	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
328	N₂H₇⁺	ammonia ammonium dimer
329	LiO	lithium oxide	²Σ	C_∞v
330	LiS	Lithium monosulfide	²Π	C_∞v
331	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
332	NaO	sodium monoxide	²Σ	C_∞v
333	KO	Potassium monoxide	²Σ	C_∞v
334	KO⁺	Potassium monoxide cation	³Σ	C_∞v
335	NaS	Sodium sulfide	²Π	C_∞v
336	BeO	beryllium oxide	¹Σ	C_∞v
337	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
338	CaO	Calcium monoxide	¹Σ	C_∞v
339	CaS	Calcium sulfide	¹Σ	C_∞v
340	BO	boron monoxide	²Σ	C_∞v
341	ScO	Scandium monoxide	²Σ	C_∞v
342	GaO	Gallium monoxide	²Σ	C_∞v
343	CO	Carbon monoxide	¹Σ	C_∞v
344	CO^-	carbon monoxide anion	²Π	C_∞v
345	CO⁺	carbon monoxide cation	²Σ	C_∞v
346	TiO	Titanium monoxide	³Δ	C_∞v
347	GeO	Germanium monoxide	¹Σ	C_∞v
348	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
349	GeS	Germanium monosulfide	¹Σ	C_∞v
350	SiSe	Silicon Monoselenide
351	SiSe⁺	Silicon Monoselenide cation
352	NO	Nitric oxide	²Π	C_∞v
353	NO^-	nitric oxide anion	³Σ	C_∞v
354	NO⁺	nitric oxide cation	¹Σ	C_∞v
355	NS	Mononitrogen monosulfide	²Π	C_∞v
356	NS^-	nitrogen sulfide anion	³Σ	C_∞v
357	PO	Phosphorus monoxide	²Π	C_∞v
358	PS	phosphorus sulfide	²Σ	C_∞v
359	VO	Vanadium monoxide	⁴Σ^-
360	NSe	Nitrogen monoselenide	²Π	C_∞v
361	AsS	Arsenic monosulfide	²Π	C_∞v
362	PSe	Phosphorus monoselenide	²Π	C_∞v
363	AsSe	Arsenic monoselenide	²Π	C_∞v
364	O₂	Oxygen diatomic	³Σ_g	D_∞h
365	O₂	Oxygen diatomic	¹Δ_g	D_∞h
366	O₂^-	oxygen diatomic anion	²Π	D_∞h
367	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
368	SO	Sulfur monoxide	³Σ	C_∞v
369	SO⁺	sulfur monoxide cation	²Π	C_∞v
370	S₂	Sulfur diatomic	³Σ_g	D_∞h
371	SeO	Selenium monoxide	³Σ	C_∞v
372	LiOH	lithium hydroxide	¹Σ	C_∞v
373	KOH	Potassium hydroxide	¹Σ	C_∞v
374	BeOH	beryllium monohydroxide	²A^'	C_s
375	BeOH	beryllium monohydroxide	²Σ	C_∞v
376	HBO	Boron hydride oxide	¹Σ	C_∞v
377	COH	Hydroxymethylidyne
378	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
379	HCO^-	formyl anion	¹A^'	C_s
380	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
381	NOH	Hydroxyimidogen	³A^"	C_s
382	NOH⁺	O-protonated nitric oxide	²A^'	C_s
383	HO₂	Hydroperoxy radical	²A^"	C_s
384	HO₂⁺	Hydroperoxy cation	³A^"	C_s
385	HSO⁺	Sulfur Monoxide, S-protonated
386	SOH	Sulfur Hydroxide
387	SOH⁺	Sulfur Monoxide, protonated
388	HS₂	Thiosulfeno radical	²A^"	C_s
389	H₂CO	Formaldehyde	¹A₁	C_2v
390	H₂CO^-	formaldehyde anion	²A^'	C_s
391	H₂CO^-	formaldehyde anion
392	H₂CO⁺	formaldehyde cation	²B₂	C_2v
393	HOCH	hydroxycarbene	¹A^'	CS trans
394	HOCH	hydroxycarbene	¹A^'	CS cis
395	H₂CS	Thioformaldehyde	¹A₁	C_2v
396	H₂CS^-	thioformaldehyde anion
397	H₂CS^-	thioformaldehyde anion
398	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
399	H₂NO	nitroxide	²B₁	C_2v
400	H₂NO	nitroxide	²A^'	C_s
401	H₂O₂	Hydrogen peroxide	¹A	C₂
402	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
403	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
404	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
405	H₂OO	water oxide
406	HOSH	hydrogen thioperoxide
407	H₂S₂	Disulfane	¹A	C₂
408	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
409	CH₂OH	Hydroxymethyl radical	²A	C₁
410	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
411	CH₃O^-	methoxy anion	¹A₁	C_3v
412	CH₃O⁺	Methoxy cation	³A₁	C_3v
413	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
414	NH₂OH	hydroxylamine	¹A^'	C_s
415	NH₂OH⁺	Hydroxylamine cation
416	NH₃O	Ammonia Oxide	¹A₁	C_3v
417	H₂POH	Phosphinous acid	¹A₁^'	CS trans
418	H₂POH	Phosphinous acid	¹A₁^'	CS cis
419	H₃PO	Phosphine oxide	¹A₁	C_3v
420	NH₂SH	Thiohydroxylamine
421	NH₂SH	Thiohydroxylamine
422	NH₃S	sulfidoazane
423	CH₃OH	Methyl alcohol	¹A^'	C_s
424	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
425	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
426	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
427	CH₃OH⁺	Methyl alcohol cation	²A	C₁
428	CH₃SH	Methanethiol	¹A^'	C_s
429	CH₃SH⁺	Methanethiol cation	²A^"	C_s
430	SiH₃OH	silanol
431	NH₂OH₂⁺	protonated hydroxylamine
432	NH₃OH⁺	N-protonated hydroxylamine
433	H₂OH₂O	water dimer	¹A^'	C_s
434	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
435	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
436	LiF	lithium fluoride	¹Σ	C_∞v
437	LiCl	lithium chloride	¹Σ	C_∞v
438	NaF	sodium fluoride	¹Σ	C_∞v
439	NaF⁺	sodium fluoride cation	²Σ	C_∞v
440	NaCl	Sodium Chloride	¹Σ	C_∞v
441	LiBr	Lithium Bromide	¹Σ	C_∞v
442	LiF⁺	lithium fluoride cation	²Π	C_∞v
443	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
444	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
445	TiCl	Titanium Monochloride	⁴Σ	C_∞v
446	ZnF	Zinc monofluoride	²Σ	C_∞v
447	CaBr	Calcium monobromide
448	BF	Boron monofluoride	¹Σ	C_∞v
449	AlCl	Aluminum monochloride	¹Σ	C_∞v
450	ScF	Scandium monofluoride	¹Σ	C_∞v
451	BBr	Boron monobromide	¹Σ	C_∞v
452	GaF	Gallium monofluoride	¹Σ	C_∞v
453	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
454	AlBr	Aluminum monobromide
455	GaCl	Gallium monochloride	¹Σ_G	C_∞v
456	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
457	CF	Fluoromethylidyne	²Π	C_∞v
458	SiF	silicon monofluoride	²Π	C_∞v
459	SiF^-	silicon monofluoride anion	³Σ	C_∞v
460	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
461	CBr	Carbon monobromide	²Π	C_∞v
462	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
463	GeCl⁺	Germanium monochloride cation
464	SiBr	Silicon monobromide	²Π	C_∞v
465	SiBr⁺	Silicon monobromide cation
466	NCl	nitrogen monochloride	³Σ	C_∞v
467	AsF	Arsenic monofluoride	³Σ	C_∞v
468	AsF	Arsenic monofluoride	¹Δ	C_∞v
469	NBr	nitrogen monobromide	³Σ^-	C_∞v
470	AsCl	Arsenic monochloride	³Σ	C_∞v
471	PBr	Phosphorus monobromide
472	FO	Oxygen monofluoride	²Π	C_∞v
473	SF	Monosulfur monofluoride	²Π	C_∞v
474	SCl	sulfur monochloride	²Π	C_∞v
475	BrO	Bromine monoxide	²Π	C_∞v
476	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
477	SeF	Selenium monofluoride	²Π	C_∞v
478	SeCl	Selenium monochloride	²Π	C_∞v
479	BrCl	Bromine monochloride	¹Σ	C_∞v
480	F₂	Fluorine diatomic	¹Σ_g	D_∞h
481	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
482	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
483	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
484	ClF⁺	clorine monofluoride cation	²Π	C_∞v
485	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
486	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
487	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
488	BrF	Bromine monofluoride	¹Σ	C_∞v
489	Br₂	Bromine diatomic	¹Σ_g	D_∞h
490	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
491	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
492	HCF	Fluoromethylene	¹A^'	C_s
493	HCF	Fluoromethylene	³A^"	C_s
494	HCCl	Chloromethylene	¹A^'	C_s
495	HCCl	Chloromethylene	³A^"	C_s
496	HOCl	hypochlorous acid	¹A^'	C_s
497	HOCl⁺	hypochlorous acid cation
498	HOBr	Hypobromous acid	¹A^'	C_s
499	HOBr⁺	Hypobromous acid cation	²A^"	C_s
500	F₂H⁺	Fluorine, protonated	¹A^'	C_s

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

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

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

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

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

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CD₄

methane-d4

¹A₁

T_d

CH₂D₂

methane-d2

¹A₁

C_2v

CH₃D

methane-d

¹A₁

C_3v

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

100

CH₄^-

Methane anion

²A₁

C_3v

101

CHD₃

methane-d3

¹A₁

C_3v

102

SiH₂D₂

silane-d2

103

SiH₄

Silane

¹A₁

T_d

104

GeH₄

Germane

¹A₁

T_d

105

SiH₅⁺

Silane, protonated

106

Nitrogen atom

⁴S

K_h

107

Nitrogen atom

²D

K_h

108

N⁺

Nitrogen atom cation

³P

K_h

109

Phosphorus atom

⁴S

K_h

110

Vanadium atom

⁴F

K_h

111

V⁺

Vanadium atom cation

⁵D

K_h

112

Arsenic atomic

⁴S

K_h

113

As^-

Arsenic anion

³P

K_h

114

As⁺

Arsenic cation

³P

K_h

115

phosphorus monohydride

³Σ^-

C_∞v

116

AsH

Arsenic monohydride

¹Σ

C_∞v

117

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

118

NH₂

Amino radical

²B₁

C_2v

119

NH₂⁺

Amino cation

³B₁

C_2v

120

NH₂⁺

Amino cation

¹A₁

C_2v

121

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

122

NH₃

Ammonia

¹A₁

C_3v

123

NH₃^-

Ammonia anion

²A₁

C_3v

124

NH₃⁺

ammonia cation

²A₂^"

D_3h

125

PH₃

Phosphine

¹A₁

C_3v

126

PH₃⁺

Phosphine cation

²A₁

C_3v

127

AsH₃

Arsine

¹A₁

C_3v

128

NH₄

Ammonium radical

129

NH₄⁺

ammonium cation

¹A₁

T_d

130

PH₄

Phosphoranyl radical

131

PH₄⁺

phosphonium cation

132

Oxygen atom

³S

K_h

133

O⁺

Oxygen atom cation

⁴S

K_h

134

Sulfur atom

³P

K_h

135

Sulfur atom

136

S^-

Sulfur atom anion

²P

K_h

137

S⁺

Sulfur atom cation

⁴S

K_h

138

Selenium atom

³P

K_h

139

Se^-

Selenium atom anion

²P

K_h

140

Se⁺

Selenium atom cation

⁴S

K_h

141

Hydroxyl radical

²Π

C_∞v

142

OH^-

hydroxide anion

¹Σ

C_∞v

143

OH⁺

hydoxyl cation

³Σ

C_∞v

144

Mercapto radical

²Π

C_∞v

145

HS^-

mercapto anion

¹Σ

C_∞v

146

HS⁺

sulfur monohydride cation

³Σ

C_∞v

147

CrH

Chromium hydride

⁶Σ

C_∞v

148

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

149

HSe

Selenium monohydride

²Π

C_∞v

150

HSe^-

selenium monohydride anion

¹Σ

C_∞v

151

HSe⁺

selenium monohydride cation

³Σ

C_∞v

152

H₂O

Water

¹A₁

C_2v

153

H₂O^-

water anion

²A₁

C_2v

154

H₂O^-

water anion

²A^'

C_s

155

H₂O⁺

water cation

²B₁

C_2v

156

HDO

Water-d1

¹A₁

C_2v

157

H₂S

Hydrogen sulfide

¹A₁

C_2v

158

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

159

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

160

H₂Se

Hydrogen selenide

¹A₁

C_2v

161

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

162

H₃O⁺

hydronium cation

¹A₁

C_3v

163

H₃S⁺

Sulfonium cation

¹A₁

C_3v

164

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

165

Fluorine atom

²P

K_h

166

F^-

Fluorine atom anion

¹S

K_h

167

F⁺

Fluorine atom cation

³S

K_h

168

F⁺

Fluorine atom cation

¹D

K_h

169

Chlorine atom

²P

K_h

170

Cl^-

Chlorine atom anion

¹S

K_h

171

Cl⁺

Chlorine atom cation

³P

K_h

172

Cl⁺

Chlorine atom cation

¹D

K_h

173

Bromine atom

²P

K_h

174

Br^-

Bromine atom anion

¹S

K_h

175

Br⁺

Bromine atom cation

³P

K_h

176

Hydrogen fluoride

¹Σ

C_∞v

177

HCl

Hydrogen chloride

¹Σ

C_∞v

178

HCl⁺

hydrogen chloride cation

²Π

C_∞v

179

HBr

hydrogen bromide

¹Σ

C_∞v

180

HBr^-

hydrogen bromide anion

²Σ

C_∞v

181

HBr⁺

hydrogen bromide cation

²Π

C_∞v

182

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

183

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

184

Neon atom

¹S

K_h

185

Neon atom

186

Ne⁺

Neon atom cation

²P

K_h

187

Argon atom

¹S

K_h

188

Krypton atom

¹S

K_h

189

Kr⁺

Krypton cation

²P

K_h

190

HeLi⁺

Helium Lithium cation

191

NeH

neon hydrogen

²Σ

C_∞v

192

ArH⁺

Argon hydride cation

¹Σ

C_∞v

193

KrH⁺

Protonated Krypton

¹Σ

C_∞v

194

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

195

Li₂

Lithium diatomic

¹Σ_g

D_∞v

196

Na₂

Sodium diatomic

¹Σ_g

D_∞h

197

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

198

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

199

NaK⁺

Sodium Potassium diatomic cation

200

K₂

Potassium diatomic

¹Σ_g

D_∞h

201

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

202

Be₂

Beryllium diatomic

³Π_g

D_∞h

203

BeMg

Beryllium Magnesium

¹Σ

C_∞v

204

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

205

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

206

LiB

Lithium boride

³Π

C_∞v

207

LiAl

Lithium Aluminum

208

NaAl

Sodium aluminum

¹Σ

C_∞v

209

BeB

Beryllium monoboride

²Π

C_∞v

210

B₂

Boron diatomic

³Σ_g

D_∞h

211

B₂

Boron diatomic

¹Σ_g

D_∞h

212

B₂

Boron diatomic

⁵Σ_u

D_∞h

213

B₂⁺

Boron diatomic cation

²Π

D_∞h

214

BAl

Boron Aluminum

³Σ

C_∞v

215

BGa

Boron Gallium

³Σ

C_∞v

216

AlGa

Aluminum Gallium

³Σ

C_∞v

217

AlGa

Aluminum Gallium

¹Σ

C_∞v

218

Ga₂

Gallium diatomic

³P_iu

219

HBBH

Diborane(2)

³Σ_G

D_∞h

220

LiBH₄

Lithium borohydride

¹A₁

C_3v

221

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

222

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

223

B₂H₆

Diborane

¹A_g

D_2h

224

B₂H₆⁺

Diborane cation

225

Al₂H₆

dialane

¹A_G

D_2h

226

Ga₂H₆

digallane

¹A_G

D_2h

227

LiC

Lithium Carbide

⁴Σ

C_∞v

228

BeC

Beryllium Carbide

³Σ^-

C_∞v

229

BeC

Beryllium Carbide

230

CaC

Calcium monocarbide

231

boron monocarbide

⁴Σ^-

C_∞v

232

AlC

Aluminum carbide

⁴Σ

C_∞v

233

BSi

Boron silicide

⁴Σ

C_∞v

234

BSi

Boron silicide

²Σ

C_∞v

235

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

236

C₂

Carbon diatomic

³Σ_g^-

237

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

238

SiC

silicon monocarbide

³Σ

C_∞v

239

SiC

silicon monocarbide

¹Σ

C_∞v

240

SiGe

Silicon Germanium

241

C₂H

Ethynyl radical

²Σ

C_∞v

242

C₂H^-

Ethynyl anion

¹Σ

C_∞v

243

C₂H₂

Acetylene

¹Σ_g

D_∞h

244

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

245

C₂H₂⁺

acetylene cation

246

CCH₂

vinylidene

³B₂

C_2v

247

H₂CC^-

vinylidene anion

248

HCCH^-

acetylene anion

249

HCCH^-

acetylene anion

250

CH₃Li

methyl lithium

¹A₁

C_3v

251

CH₂BH

methyleneborane

¹A₁

C_2v

252

C₂H₃

vinyl

²A^'

C_s

253

C₂H₃^-

vinyl anion

¹A^'

C_s

254

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

255

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

256

C₂H₄

Ethylene

¹A_g

D_2h

257

C₂H₄^-

Ethylene anion

²A_g

C_2h

258

C₂H₄⁺

Ethylene cation

²B₃

D₂

259

Si₂H₄

Disilene

260

CH₃BH₂

methylborane

¹A^'

C_s

261

C₂H₅

Ethyl radical

²A^'

C_s

262

C₂H₅^-

Ethyl anion

¹A^'

C_s

263

C₂H₆

Ethane

¹A_1g

D_3d

264

C₂H₆

Ethane

¹A₁^'

D_3h

265

Si₂H₆

disilane

¹E_u

D_3d

266

LiP

Lithium monophosphide

267

LiP

Lithium monophosphide

268

BeN

Beryllium mononitride

⁴Σ

C_∞v

269

BeN

Beryllium mononitride

²Π

C_∞v

270

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

271

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

272

MgN

Magnesium Nitride

273

MgN

Magnesium Nitride

274

Boron monophosphide

³Π

C_∞v

275

Boron monophosphide

¹Σ

C_∞v

276

AlP

Aluminum monophosphide

³Σ

C_∞v

277

AlP

Aluminum monophosphide

³Π

C_∞v

278

AlP

Aluminum monophosphide

¹Σ

C_∞v

279

GaN

Gallium mononitride

³Π

C_∞v

280

GaN

Gallium mononitride

¹Σ

C_∞v

281

GaP

Gallium monophosphide

³Σ

C_∞v

282

GaP

Gallium monophosphide

¹Σ

C_∞v

283

GaAs

Gallium arsenide

³Π

284

GaAs

Gallium arsenide

¹Σ

285

boron nitride

³Π

C_∞v

286

boron nitride

¹Σ

C_∞v

287

Cyano radical

²Σ

C_∞v

288

CN^-

cyanide anion

¹Σ

C_∞v

289

SiP

Silicon monophosphide

²Π

C_∞v

290

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

291

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

292

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

293

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

294

AsN

Arsenic mononitride

¹Σ

C_∞v

295

AsP

Arsenic monophosphide

¹Σ

C_∞v

296

HCN

Hydrogen cyanide

¹Σ

C_∞v

297

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

298

HNC⁺

hydrogen isocyanide cation

299

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

300

LiNH₂

lithium amide

301

HBNH

Boranimine

¹Σ

C_∞v

302

CNH₂

Aminomethylidyne radical

²B₂

C_2v

303

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

304

HCNH

methyleneazane

²A^'

CS cis

305

HCNH

methyleneazane

²A^'

CS trans

306

N₂H₂

(E)-diazene

¹A_g

C_2h

307

N₂H₂

(Z)-Diazene

¹A₁

C_2v

308

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

309

CH₂NH

Methanimine

¹A^'

C_s

310

CH₂NH⁺

Methanimine cation

311

CHNH₂

aminomethylene

312

CHNH₂⁺

Aminocarbene cation

313

CH₂PH

Phosphaethene

¹A^'

C_s

314

BH₂NH₂

Boranamine

315

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

316

N₂H₄

Hydrazine

¹A

C₂

317

N₂H₄⁺

hydrazine cation

²A_G

C_2h

318

CH₃NH₂

methyl amine

¹A^'

C_s

319

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

320

SiH₃NH₂

Silane, amino

321

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

322

BH₃PH₃

borane phosphine

323

BH₃NH₃

borane ammonia

¹A₁

C_3v

324

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

325

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

326

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

327

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

328

N₂H₇⁺

ammonia ammonium dimer

329

LiO

lithium oxide

²Σ

C_∞v

330

LiS

Lithium monosulfide

²Π

C_∞v

331

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

332

NaO

sodium monoxide

²Σ

C_∞v

333

Potassium monoxide

²Σ

C_∞v

334

KO⁺

Potassium monoxide cation

³Σ

C_∞v

335

NaS

Sodium sulfide

²Π

C_∞v

336

BeO

beryllium oxide

¹Σ

C_∞v

337

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

338

CaO

Calcium monoxide

¹Σ

C_∞v

339

CaS

Calcium sulfide

¹Σ

C_∞v

340

boron monoxide

²Σ

C_∞v

341

ScO

Scandium monoxide

²Σ

C_∞v

342

GaO

Gallium monoxide

²Σ

C_∞v

343

Carbon monoxide

¹Σ

C_∞v

344

CO^-

carbon monoxide anion

²Π

C_∞v

345

CO⁺

carbon monoxide cation

²Σ

C_∞v

346

TiO

Titanium monoxide

³Δ

C_∞v

347

GeO

Germanium monoxide

¹Σ

C_∞v

348

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

349

GeS

Germanium monosulfide

¹Σ

C_∞v

350

SiSe

Silicon Monoselenide

351

SiSe⁺

Silicon Monoselenide cation

352

Nitric oxide

²Π

C_∞v

353

NO^-

nitric oxide anion

³Σ

C_∞v

354

NO⁺

nitric oxide cation

¹Σ

C_∞v

355

Mononitrogen monosulfide

²Π

C_∞v

356

NS^-

nitrogen sulfide anion

³Σ

C_∞v

357

Phosphorus monoxide

²Π

C_∞v

358

phosphorus sulfide

²Σ

C_∞v

359

Vanadium monoxide

⁴Σ^-

360

NSe

Nitrogen monoselenide

²Π

C_∞v

361

AsS

Arsenic monosulfide

²Π

C_∞v

362

PSe

Phosphorus monoselenide

²Π

C_∞v

363

AsSe

Arsenic monoselenide

²Π

C_∞v

364

O₂

Oxygen diatomic

³Σ_g

D_∞h

365

O₂

Oxygen diatomic

¹Δ_g

D_∞h

366

O₂^-

oxygen diatomic anion

²Π

D_∞h

367

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

368

Sulfur monoxide

³Σ

C_∞v

369

SO⁺

sulfur monoxide cation

²Π

C_∞v

370

S₂

Sulfur diatomic

³Σ_g

D_∞h

371

SeO

Selenium monoxide

³Σ

C_∞v

372

LiOH

lithium hydroxide

¹Σ

C_∞v

373

KOH

Potassium hydroxide

¹Σ

C_∞v

374

BeOH

beryllium monohydroxide

²A^'

C_s

375

BeOH

beryllium monohydroxide

²Σ

C_∞v

376

HBO

Boron hydride oxide

¹Σ

C_∞v

377

COH

Hydroxymethylidyne

378

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

379

HCO^-

formyl anion

¹A^'

C_s

380

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

381

NOH

Hydroxyimidogen

³A^"

C_s

382

NOH⁺

O-protonated nitric oxide

²A^'

C_s

383

HO₂

Hydroperoxy radical

²A^"

C_s

384

HO₂⁺

Hydroperoxy cation

³A^"

C_s

385

HSO⁺

Sulfur Monoxide, S-protonated

386

SOH

Sulfur Hydroxide

387

SOH⁺

Sulfur Monoxide, protonated

388

HS₂

Thiosulfeno radical

²A^"

C_s

389

H₂CO

Formaldehyde

¹A₁

C_2v

390

H₂CO^-

formaldehyde anion

²A^'

C_s

391

H₂CO^-

formaldehyde anion

392

H₂CO⁺

formaldehyde cation

²B₂

C_2v

393

HOCH

hydroxycarbene

¹A^'

CS trans

394

HOCH

hydroxycarbene

¹A^'

CS cis

395

H₂CS

Thioformaldehyde

¹A₁

C_2v

396

H₂CS^-

thioformaldehyde anion

397

H₂CS^-

thioformaldehyde anion

398

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

399

H₂NO

nitroxide

²B₁

C_2v

400

H₂NO

nitroxide

²A^'

C_s

401

H₂O₂

Hydrogen peroxide

¹A

C₂

402

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

403

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

404

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

405

H₂OO

water oxide

406

HOSH

hydrogen thioperoxide

407

H₂S₂

Disulfane

¹A

C₂

408

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

409

CH₂OH

Hydroxymethyl radical

²A

C₁

410

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

411

CH₃O^-

methoxy anion

¹A₁

C_3v

412

CH₃O⁺

Methoxy cation

³A₁

C_3v

413

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

414

NH₂OH

hydroxylamine

¹A^'

C_s

415

NH₂OH⁺

Hydroxylamine cation

416

NH₃O

Ammonia Oxide

¹A₁

C_3v

417

H₂POH

Phosphinous acid

¹A₁^'

CS trans

418

H₂POH

Phosphinous acid

¹A₁^'

CS cis

419

H₃PO

Phosphine oxide

¹A₁

C_3v

420

NH₂SH

Thiohydroxylamine

421

NH₂SH

Thiohydroxylamine

422

NH₃S

sulfidoazane

423

CH₃OH

Methyl alcohol

¹A^'

C_s

424

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

425

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

426

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

427

CH₃OH⁺

Methyl alcohol cation

²A

C₁

428

CH₃SH

Methanethiol

¹A^'

C_s

429

CH₃SH⁺

Methanethiol cation

²A^"

C_s

430

SiH₃OH

silanol

431

NH₂OH₂⁺

protonated hydroxylamine

432

NH₃OH⁺

N-protonated hydroxylamine

433

H₂OH₂O

water dimer

¹A^'

C_s

434

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

435

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

436

LiF

lithium fluoride

¹Σ

C_∞v

437

LiCl

lithium chloride

¹Σ

C_∞v

438

NaF

sodium fluoride

¹Σ

C_∞v

439

NaF⁺

sodium fluoride cation

²Σ

C_∞v

440

NaCl

Sodium Chloride

¹Σ

C_∞v

441

LiBr

Lithium Bromide

¹Σ

C_∞v

442

LiF⁺

lithium fluoride cation

²Π

C_∞v

443

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

444

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

445

TiCl

Titanium Monochloride

⁴Σ

C_∞v

446

ZnF

Zinc monofluoride

²Σ

C_∞v

447

CaBr

Calcium monobromide

448

Boron monofluoride

¹Σ

C_∞v

449

AlCl

Aluminum monochloride

¹Σ

C_∞v

450

ScF

Scandium monofluoride

¹Σ

C_∞v

451

BBr

Boron monobromide

¹Σ

C_∞v

452

GaF

Gallium monofluoride

¹Σ

C_∞v

453

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

454

AlBr

Aluminum monobromide

455

GaCl

Gallium monochloride

¹Σ_G

C_∞v

456

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

457

Fluoromethylidyne

²Π

C_∞v

458

SiF

silicon monofluoride

²Π

C_∞v

459

SiF^-

silicon monofluoride anion

³Σ

C_∞v

460

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

461

CBr

Carbon monobromide

²Π

C_∞v

462

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

463

GeCl⁺

Germanium monochloride cation

464

SiBr

Silicon monobromide

²Π

C_∞v

465

SiBr⁺

Silicon monobromide cation

466

NCl

nitrogen monochloride

³Σ

C_∞v

467

AsF

Arsenic monofluoride

³Σ

C_∞v

468

AsF

Arsenic monofluoride

¹Δ

C_∞v

469

NBr

nitrogen monobromide

³Σ^-

C_∞v

470

AsCl

Arsenic monochloride

³Σ

C_∞v

471

PBr

Phosphorus monobromide

472

Oxygen monofluoride

²Π

C_∞v

473

Monosulfur monofluoride

²Π

C_∞v

474

SCl

sulfur monochloride

²Π

C_∞v

475

BrO

Bromine monoxide

²Π

C_∞v

476

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

477

SeF

Selenium monofluoride

²Π

C_∞v

478

SeCl

Selenium monochloride

²Π

C_∞v

479

BrCl

Bromine monochloride

¹Σ

C_∞v

480

F₂

Fluorine diatomic

¹Σ_g

D_∞h

481

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

482

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

483

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

484

ClF⁺

clorine monofluoride cation

²Π

C_∞v

485

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

486

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

487

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

488

BrF

Bromine monofluoride

¹Σ

C_∞v

489

Br₂

Bromine diatomic

¹Σ_g

D_∞h

490

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

491

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

492

HCF

Fluoromethylene

¹A^'

C_s

493

HCF

Fluoromethylene

³A^"

C_s

494

HCCl

Chloromethylene

¹A^'

C_s

495

HCCl

Chloromethylene

³A^"

C_s

496

HOCl

hypochlorous acid

¹A^'

C_s

497

HOCl⁺

hypochlorous acid cation

498

HOBr

Hypobromous acid

¹A^'

C_s

499

HOBr⁺

Hypobromous acid cation

²A^"

C_s

500

F₂H⁺

Fluorine, protonated

¹A^'

C_s

501

ClFH⁺

Chlorine fluoride, F-protonated

502

FClH⁺

Chlorine fluoride, Cl-protonated

503

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

504

CH₂Br

bromomethyl radical

505

CH₂F

fluoromethyl radical

²A

C_s

506

CH₂F⁺

fluoromethyl cation

507

CH₂Cl⁺

chloromethyl cation

508

CH₂Cl

chloromethyl radical

²A^'

C_s

509

CH₂Cl

chloromethyl radical

²B₁

C_2v

510

NH₂Cl

chloramine

¹A^'

C_s

511

CH₃F⁺

methyl fluoride cation

512

CD₃F

methylfluoride-d3

¹A₁

C_3v

513

CH₃F

Methyl fluoride

¹A₁

C_3v

514

CD₃Cl

methyl chloride d3

¹A₁

C_3v

515

CH₃Cl

Methyl chloride

¹A₁

C_3v

516

SiH₃Cl

chlorosilane

¹A₁

C₁

517

CH₃Br

methyl bromide

¹A₁

C_3v

518

NH₃Cl⁺

protonated monochloroammonia

519

CH₃ClH⁺

methyl chloride, protonated

520

NH₄Cl

Ammonium chloride

521

LiNe⁺

Lithium Neon cation

522

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

523

Ar₂

Argon diatomic

¹S_g

D_∞h

524

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

525

Li₃

Lithium trimer

²B₂

C_2v

526

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

527

C₃

carbon trimer

¹Σ_g

D_∞h

528

C₃

carbon trimer

¹A₁

C_2v

529

C₃H₃

cyclopropenyl radical

²A^'

C_s

530

C₃H₄

cyclopropene

¹A₁

C_2v

531

CH₃CCH

propyne

¹A^'

C_3v

532

C₃H₅

Allyl radical

²A₂

C_2v

533

C₃H₅

Allyl radical

²A^"

C_s

534

CH₃CHCH

1-propenyl radical

²A^'

C_s

535

C₃H₆

Cyclopropane

¹A₁^'

D_3h

536

CH₂CHCH₃

Propene

¹A^'

C_s

537

C₃H₇

n-Propyl radical

²A^"

C₁

538

C₃H₇⁺

cyclopropane, protonated

539

CH₃CHCH₃

Isopropyl radical

²A

C₂

540

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

541

C₃H₈

Propane

¹A₁

C_2v

542

Si₃H₈

trisilane

543

LiCN

lithium cyanide

¹Σ

C*V LiCN

544

LiCN

lithium cyanide

¹A^'

C_s

545

LiCN

lithium cyanide

¹Σ

C*V LiNC

546

NaCN

Sodium Cyanide

¹Σ

C_∞v

547

NaCN

Sodium Cyanide

¹A

C_s

548

NaCN

Sodium Cyanide

¹Σ

C_∞v

549

KCN

Potassium cyanide

¹Σ

C_∞v

550

KCN

Potassium cyanide

¹Σ

C_∞v

551

KCN

Potassium cyanide

¹A^'

C_s

552

ZnCN

Zinc monocyanide

²Σ

C_∞v

553

ZnNC

Zinc isocyanide

²Σ

C_∞v

554

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

555

NCN

Cyanoimidogen

³Σ_g

D_∞h

556

NCN

Cyanoimidogen

¹Σ_g

D_∞h

557

N₃

azide radical

²Π_g

D_∞h

558

N₃⁺

azide cation

³Σ_g

D_∞h

559

N₃⁺

azide cation

³Σ

C_∞v

560

HCCN

cyanomethylene

³A^"

C_s

561

HCCN

cyanomethylene

³Σ

C_∞v

562

HCCN

cyanomethylene

563

HN₃⁺

Hydrazoic acid cation

564

HNCNH

diiminomethane

¹A

C₂

565

NH₂CN

cyanamide

¹A₁

C_2v

566

HNNNH⁺

1,2-Triazadienium

567

CH₃CN

Acetonitrile

¹A₁

C_3v

568

CH₃CN^-

acetonitrile anion

²E

C_3v

569

CH₃CN^-

acetonitrile anion

²A^'

C_s

570

CHNCH₂

2H-Azirine

571

CHNHCH

1H-Azirine

572

H₂CCNH

Ethenimine

573

H₂CNCH

methyleneaminomethylene

574

HCCNH₂

Ethynamine

575

HCNCH₂⁺

2H-Azirine cation

576

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

577

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

578

NH₂CNH⁺

cyanamide, cn protonated

579

NH₃CN⁺

cyanamide, amine protonated

580

CH₂CHNH

vinylazine

²A^"

CS cis

581

CH₂CHNH

vinylazine

²A^"

CS trans

582

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

583

CH₃CHNH

ethanimine

¹A^'

CS NH down

584

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

585

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

586

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

587

CH₃CH₂NH₂

Ethylamine

588

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

589

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

590

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

591

Li₂O

dilithium oxide

¹Σ_g

D_∞h

592

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

593

Li₂S

dilithium sulfide

¹A₁

C_2v

594

Na₂O

disodium monoxide

¹Σ_g

Linear

595

Na₂O

disodium monoxide

¹A₁

C_2v

596

Na₂S

Sodium sulfide

597

Na₂S

Sodium sulfide

598

NaO₂

Sodium superoxide

599

CCO

Dicarbon monoxide

³Σ

C_∞v

600

CCO

Dicarbon monoxide

¹Π

C_∞v

601

NCO

isocyanato radical

²Π

C_∞v

602

N₂O

Nitrous oxide

¹Σ

C_∞v

603

N₂O^-

Nitrous oxide anion

²A^'

C_s

604

NNS

Nitrogen sulfide

¹Σ

C_∞v

605

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

606

CO₂

Carbon dioxide

¹Σ_g

D_∞h

607

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

608

OCS

Carbonyl sulfide

¹Σ

C_∞v

609

CS₂

Carbon disulfide

¹Σ_g

D_∞h

610

CS₂^-

Carbon disulfide anion

²A₁

C_2v

611

TiO₂

Titanium dioxide

¹A₁

C_2v

612

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

613

OCSe

Carbonyl selenide

¹Σ

C_∞v

614

SCSe

Carbon sulfide selenide

615

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

616

CSe₂

Carbon diselenide

¹A₁

D_∞h

617

NO₂

Nitrogen dioxide

²A₁

C_2v

618

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

619

NSO

sulfinyl amidogen

620

SNO

Nitrogen oxide sulfide

621

AsO₂

Aresenic dioxide

²A₁

C_2v

622

O₃

Ozone

¹A₁

C_s

623

SO₂

Sulfur dioxide

¹A₁

C_2v

624

S₃

Sulfur trimer

¹A₁

C_2v

625

S₃

Sulfur trimer

626

S₃⁺

Sulfur trimer cation

²B₂

C_2v

627

SeO₂

Selenium dioxide

¹A₁

C_2v

628

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

629

HCCO

ketenyl radical

²Π

C_∞v

630

HCCO

ketenyl radical

²A^"

C_s

631

HCNO

fulminic acid

¹Σ

C_∞v

632

HCNO

fulminic acid

¹A^'

C_s

633

HNCS

Isothiocyanic acid

634

HSCN

thiocyanic acid

¹A^'

C_s

635

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

636

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

637

HCOO

formate neutral radical

²A^'

C_s

638

HOCO

Hydrocarboxyl radical

¹A^'

cis

639

HOCO

Hydrocarboxyl radical

¹A^'

trans

640

O₃H⁺

protonated ozone

¹A^'

C_s

641

O₃H⁺

protonated ozone

642

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

643

C₂H₂O

Oxirene

¹A₁

C_2v

644

CH₂CO

Ketene

¹A₁

C_2v

645

CH₂CS

Thioketene

646

Be(OH)₂

Beryllium hydroxide

647

Be(OH)₂

Beryllium hydroxide

648

NH₂NO

Nitrosamide

¹A

C₁

649

H₂COO

Dioxymethyl radical

²A^'

C_s

650

H₂COO⁺

dioxymethyl cation

²A^'

C_s

651

HCOOH

Formic acid

¹A^'

C_s

652

HCOOH

Formic acid

653

H₂O₃

Hydrogen trioxide

¹A

C₂

654

HSSSH

trisulfane

¹A^'

C_s

655

NaOCH₃

Sodium methoxide

¹A₁

C_3v

656

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

657

BH₃CO

Borane carbonyl

¹A₁

C_3v

658

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

659

CH₂COH⁺

ketene, protonated

660

CH₂NOH

formaldoxime

¹A^'

C_s

661

CH₃NO

nitrosomethane

¹A^'

C_s

662

CHONH₂

formamide

¹A^'

Planar

663

CHONH₂

formamide

¹A

Non-Planar

664

CNOH₃

1,2-oxaziridine

¹A

C₁

665

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

666

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

667

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

668

CHSNH₂

thioformamide

669

NHCHSH

Methanimidothioic acid

670

C₂H₄O

Ethylene oxide

¹A₁

C_2v

671

C₂H₄O⁺

ethylene oxide cation

672

CH₃CHO

Acetaldehyde

¹A^'

C_s

673

CH₃CHO⁺

acetaldehyde cation

674

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

675

C₂H₄S

Thiirane

¹A₁

C_2v

676

CH₂CHSH

Ethenethiol

677

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

678

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

679

NH₂CHOH⁺

Formamide, O-protonated

680

CH₂(OH)₂

methanediol

¹A

C₂

681

CH₃SSH

Hydrogen methyl disulfide

682

HSCH₂SH

Methanedithiol

683

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

684

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

685

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

686

NH₂CH₂OH

aminomethanol

687

CH₃CH₂SH

ethanethiol

¹A^'

C_s

688

CH₃CH₂SH

ethanethiol

¹A

C₁

689

CH₃SCH₃⁺

dimethyl sulfide cation

690

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

691

CuF₂

Copper difluoride

²Π_g

D_∞h

692

CNF

iso cyanogen fluoride

¹Σ

C_∞v

693

BrCN

Cyanogen bromide

¹Σ

C_∞v

694

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

695

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

696

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

697

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

698

CaBr₂

Calcium dibromide

699

FCO

Carbonyl fluoride

²A^'

C_s

700

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

701

ClCO

carbonyl monochloride

²A^'

C_s

702

BF₂

Boron difluoride radical

²A₁

C_2v

703

FNS

Thionitrosyl fluoride

¹A^'

C_s

704

FSN

Thiazyl fluoride

¹A^'

C_s

705

OPCl

Phosphorus oxychloride

706

CF₂

Difluoromethylene

¹A₁

D_∞h

707

CFCl

chlorofluoromethylene

¹A^'

C_s

708

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

709

GeF₂

Germanium difluoride

¹A₁

C_2v

710

CBr₂

dibromomethylene

¹A₁

C_2v

711

CBr₂

dibromomethylene

³B₁

C_2v

712

OClO^-

Chlorine dioxide anion

¹A^'

C_s

713

ClSO

Sulfur chloride oxide

²A^"

C_s

714

BrOO

Bromine dioxide

715

OBrO

Bromine dioxide radical

²B₁

C_2v

716

PF₂

Phosphorus difluoride

717

FClO

chlorosyl fluoride

¹A^'

C_s

718

ClOF

Chlorine hypofluorite

¹A^'

C_s

719

SF₂

sulfur difluoride

¹A₁

C_2v

720

SF₂^-

sulfur difluoride anion

²A^'

C_s

721

SF₂^-

sulfur difluoride anion

²Π

D_∞h

722

SCl₂

Sulfur dichloride

¹A₁

C_2v

723

F₃^-

trifluoride anion

¹Σ_g

D_∞h

724

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

725

SFCl

Sulfur chloride fluoride

726

HCCCl

Chloroacetylene

¹Σ

C_∞v

727

HCCBr

bromoacetylene

¹Σ

C_∞v

728

HFCO⁺

formyl fluoride cation

²A^'

C_s

729

CHCl₂

dichloromethyl radical

²B₁

C_2v

730

CHCl₂

dichloromethyl radical

²A^'

C_s

731

CHF₂⁺

difluoromethyl cation

732

CHFCl

Chlorofluoromethyl radical

733

CHFCl⁺

Chlorofluoromethyl cation

734

CHCl₂⁺

dichloromethyl cation

735

CHBr₂

dibromomethyl radical

736

NHF₂

difluoramine

737

NHCl₂

dichloroamine

738

SiH₂F₂

difluorosilane

739

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

740

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

741

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

742

CH₂Br₂

dibromomethane

¹A₁

C_2v

743

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

744

CH₃MgBr

Methyl Magnesium Bromide

745

CH₂FOH

fluoromethanol

746

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

747

CHClCH₃

1-chloroethyl radical

²A

C₁

748

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

749

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

750

C₄

Carbon tetramer

³Σ_g

D_∞h

751

C₄

Carbon tetramer

752

C₄H₂

Diacetylene

¹Σ_g

D_∞h

753

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

754

C₄H₄

cyclobutadiene

¹A_g

D_2h

755

C₄H₄

Tetrahedrane

756

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

757

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

758

C₄H₈

methylcyclopropane

¹A^'

C_s

759

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

760

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

761

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

762

Li₃N

trilithium nitride

¹A^'

D_3h

763

Li₃N

trilithium nitride

¹A₁

C_3v

764

C₂N₂

Cyanogen

¹Σ_g

D_∞h

765

As₄

Arsenic tetramer

¹A₁

T_d

766

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

767

H₂CNCN

cyanamide, methylene

768

HNCCNH

Ethenediimine

769

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

770

CH₃N₃

methyl azide

¹A^'

C_s

771

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

772

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

773

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

774

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

775

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

776

H₂NCHCHNH₂

diaminoethylene

777

CH₇N₃

triaminomethane

778

C₄H₈

cyclobutane

¹A₁

D_2d

779

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

780

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

781

N(SiH₃)₃

trisilylamine

782

(CH₃)₃NH⁺

protonated trimethyl amine

783

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

784

C₃O

Tricarbon monoxide

¹Σ

C_∞v

785

ONNO

NO dimer

¹A₁

cis C2V

786

S₂N₂

Disulfur dinitride

¹A_G

D_2h

787

CS₃^--

Carbonotrithioate

788

NO₃^-

nitrate anion

¹A₁^'

D_3h

789

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

790

SO₃

Sulfur trioxide

¹A₁^'

D_3h

791

SeO₃

selenium trioxide

¹A₁^'

D_3h

792

S₄

Sulfur tetramer

793

S₄

Sulfur tetramer

794

S₄

Sulfur tetramer

795

NH₂NO₂

nitramide

¹A^'

C_s

796

C₃H₂O

Propadienal

797

C₃H₂O

Propadienal

798

H₂SO₃

Sulfurous acid

¹A^'

C_s

799

CH₃NCO

methylisocyante

800

HOCH₂CN

cyanomethanol

801

CH₃NO₂

Methane, nitro-

¹A^'

C_s

802

NH₂COOH

Carbamic acid

¹A^'

C_s

803

NH₂COOH

Carbamic acid

¹A

C₁

804

H₃AlO₃

Aluminum hydroxide

805

NH₂CONH₂

Urea

¹A

C₂

806

NH₂CONH₂

Urea

¹A^'

C_s

807

NH₂CONH₂

Urea

¹A₁

C_2v

808

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

809

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

810

CH₃COCH₂

Acetonyl radical

²A^"

C_s

811

CH₂C(OH)NH₂

1-amino vinyl alchohol

812

CH₃C(OH)=NH

Ethaninidic acid

813

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

814

HCONHCH₃

N-methylformamide

¹A^'

CS cis

815

HCONHCH₃

N-methylformamide

¹A^'

CS trans

816

CH₃CSNH₂

Ethanethioamide

817

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

818

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

819

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

820

C₃H₅OH

Cyclopropanol

¹A

C₁

821

C₃H₆O

2-Propen-1-ol

¹A

C₁

822

C₃H₆O

Acetone enol

¹A^'

C_s

823

C₃H₆O

Oxetane

¹A₁

C_2v

824

C₃H₆O

Oxetane

¹A^'

C_s

825

CH₃CH₂CHO

Propanal

¹A^'

C_s

826

CH₃COCH₃^-

acetone anion

²A^'

C_s

827

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

828

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

829

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

830

Li₂F₂

Lithium fluoride dimer

831

FNO₂

Nitryl fluoride

¹A₁

C_2v

832

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

833

ClONO

chlorine nitrite

¹A^'

CS cis

834

CF₂O⁺

Carbonic difluoride cation

835

Cl₂CS

Thiophosgene

¹A₁

C_2v

836

BF₃

Borane, trifluoro-

¹A^'

D_3h

837

BF₃⁺

boron trifluoride cation

²B₂

C_2v

838

BF₃⁺

boron trifluoride cation

839

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

840

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

841

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

842

BCl₃⁺

Boron Trichloride cation

843

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

844

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

845

BBr₃

Boron tribromide

¹A₁^'

D_3h

846

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

847

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

848

CF₂Cl

difluorochloromethyl radical

849

SiF₃

Silicon trifluoride radical

²A₁

C_3v

850

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

851

CFCl₂

dichlorofluoromethyl radical

852

CBr₃

tribromomethyl radical

853

ClO₂F

Chloryl fluoride

¹A^'

C_s

854

F₂SO

Thionyl Fluoride

¹A^'

C_s

855

ClOOCl

Dichlorine dioxide

¹A

C₂

856

SSCl₂

Thiothionyl chloride

857

NCl₃

nitrogen trichloride

¹A₁

C_3v

858

AsCl₃

Arsenous trichloride

¹A₁

C_3v

859

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

860

PBr₃

Phosphorus tribromide

¹A₁

C_3v

861

SF₃

Sulfur trifluoride

²A^'

C_s

862

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

863

ClF₃

Chlorine trifluoride

¹A₁

C_2v

864

HClO₃

Chloric Acid

¹A^'

C_s

865

HClO₃

Chloric Acid

¹A

C₁

866

SiHF₃

trifluorosilane

867

CDCl₃

trichloromethane-d

¹A₁

C_3v

868

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

869

CHFClBr

fluorochlorobromomethane

¹A

C₁

870

CHBr₂F

dibromofluoromethane

871

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

872

AsF₃H⁺

Arsenic trifluoride, protonated

873

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

874

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

875

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

876

CHBrCHBr

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

877

CHBrCHBr

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

878

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

879

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

880

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

881

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

882

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

883

CH₂CHCH₂F

Allyl Fluoride

884

CH₂FCH₂OH

2-fluoroethanol

885

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

886

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

887

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

888

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

889

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

890

B₅H₉

pentaborane9

891

C₅H₄

pentatetraene

892

C₅H₆

Propellane

¹A₁

D_3h

893

C₅H₈

Bicyclo[1.1.1]pentane

894

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

895

CH₂N₄

1H-Tetrazole

¹A^'

C_s

896

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

897

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

898

C₄H₄N

pyrrolide radical

²A₂

C_2v

899

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

900

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

901

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

902

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

903

C₄H₅N

Pyrrole

¹A₁

C_2v

904

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

905

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

906

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

907

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

908

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

909

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

910

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

911

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

912

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

913

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

914

ONONO

Nitrosyl nitrite

¹A₁

C_2v

915

HOONO₂

peroxy nitric acid

¹A

C₁

916

HSO₄^-

bisulfate anion

¹A^'

C_s

917

C₃H₂O₂

Propiolic acid

¹A^'

C_s

918

CHOOCHO

diformyl ether

919

H₂SeO₄

Selenic acid

¹A

C₂

920

C₃H₃NO

Oxazole

¹A^'

C_s

921

C₃H₃NS

Thiazole

922

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

923

C₄H₄Se

selenophene

924

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

925

HOCHCCHOH

allenediol

¹A

C₂

926

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

927

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

928

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

929

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

930

CH₂CHSCHCH₂

Divinyl sulfide

931

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

932

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

933

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

934

C₄H₁₀O

1-Butanol

¹A^'

C_s

935

C₄H₁₀O

Methyl propyl ether

¹A

C₁

936

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

937

C₄H₉SH

1-Butanethiol

938

BrONO₂

Bromine nitrate

¹A^'

C_s

939

TiF₄

Titanium tetrafluoride

¹A₁

T_d

940

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

941

CBrCl₂F

bromodichlorofluoromethane

942

CBr₂ClF

dibromochlorofluoromethane

943

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

944

CFBr₃

fluorotribromomethane

¹A₁

C_3v

945

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

946

CBr₄

Carbon tetrabromide

¹A₁

T_d

947

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

948

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

949

SeF₄

Selenium tetrafluoride

950

CF₃OH

trifluoromethanol

¹A^'

C_s

951

CH₂ClCCCl

1,3-dichloropropyne

952

CHCl₂CCH

3,3-dichloropropyne

953

CHCl₂CHO

dichloroacetaldehyde

954

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

955

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

956

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

957

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

958

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

959

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

960

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

961

C₂H₂N₂O

Furazan

962

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

963

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

964

C₆H₂

hexatriyne

¹Σ_g

D_∞h

965

C₆H₅^-

phenyl anion

¹A₁

C_2v

966

C₆H₆

Prismane

967

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

968

C₆H₆

Benzvalene

¹A₁

C_2v

969

C₆H₆

Dewar Benzene

970

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

971

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

972

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

973

C₆H₈

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

¹A^'

C_2h

974

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

975

C₆H₁₀

3-Hexyne

¹A₁

C_2v

976

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

977

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

978

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

979

C₆H₁₂

hex-1-ene

¹A^'

C_s

980

N₃P₃

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

981

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

982

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

983

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

984

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

985

C₃H₂O₃

vinylene carbonate

986

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

987

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

988

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

989

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

990

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

991

C₅H₆O

2H-Pyran

992

C₅H₆O

Pentadienal

993

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

994

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

995

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

996

C₅H₈O

Cyclopentanone

¹A

C₂

997

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

998

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

999

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1000

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1001

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1002

C₄F₂

difluorobutadiyne

1003

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1004

C₂ClF₃

Ethene, chlorotrifluoro-

1005

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1006

CFClCClF

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

¹A_G

C_2h

1007

CFClCFCl

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

¹A₁

C_2v

1008

C₂Br₄

tetrabromoethene

1009

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1010

SiF₅^-

silicon pentafluoride anion

1011

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1012

SF₅

Sulfur pentafluoride

²A₁

C_4v

1013

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1014

CHFClCHClF

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

¹A_G

C_i

1015

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1016

CHFClCHFCl

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

¹A

C₂

1017

CHCl₂CHCl₂

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

1018

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1019

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1020

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1021

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1022

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1023

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1024

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1025

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1026

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1027

C₇H₁₀

Norbornene

1028

F₂CCCF₂

tetrafluoroallene

1029

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1030

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1031

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1032

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1033

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1034

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1035

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1036

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1037

C₈H₆

Calicene

¹A₁

C_2v

1038

S₄N₄

Tetrasulfur tetranitride

1039

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1040

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1041

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1042

C₆H₄Cl₂

1,4-dichlorobenzene

1043

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1044

C₉H₈

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

¹A₁

D_2d

1045

C₉H₂₀

Nonane

¹A₁

C_2v

1046

C(CN)₄

tetracyanomethane

¹A₁

T_d

1047

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1048

C₃F₆

hexafluoropropene

1049

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1050

C₁₀H₈

Azulene

¹A₁

C_2v

1051

C₁₀H₈

naphthalene

¹A_g

D_2h

1052

C₁₀H₁₀

bullvalene

1053

C₁₂H₈

biphenylene

¹A_g

D_2h

1054

C₆H₅COC₆H₅

benzophenone

¹A

C₂

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	Na⁺	Sodium atom cation	na+
13	K	Potassium atom	k
14	K^-	Potassium atom anion	k-
15	K⁺	Potassium atom cation	k+
16	Cu	Copper atom	cu
17	Cu^-	Copper atom anion	cu-
18	Cu⁺	Copper atom cation	cu+
19	LiH^-	lithium hydride anion	lih-
20	NaH^-	sodium hydride anion	nah-
21	KH⁺	Potassium hydrogen cation	kh+
22	CuH	Copper monohydride	cuh
23	Be^-	Beryllium atom anion	be-
24	Mg^-	Magnesium atom anion	mg-
25	Ca	Calcium atom	ca
26	Ca^-	Calcium atom anion	ca-
27	Ca⁺	Calcium atom cation	ca+
28	Zn	Zinc atom	zn
29	Zn^-	Zinc atom anion	zn-
30	Zn⁺	Zinc atom cation	zn+
31	BeH^-	berylium monohydride anion	beh-
32	BeH⁺	beryllium monohydride cation	beh+
33	MgH^-	magnesium monohydride anion	mgh-
34	MgH⁺	magnesium monohydride cation	mgh+
35	ZnH	Zinc monohydride	znh
36	CaH₂	Calcium Hydride	cah2
37	ZnH₂	Zinc hydride	znh2
38	B^-	Boron atom anion	b-
39	BH^-	boron monohydride anion	bh-
40	BH⁺	boron monohydride cation	bh+
41	AlH	aluminum monohydride	alh
42	AlH^-	aluminum monohydride anion	alh-
43	AlH⁺	aluminum monohydride cation	alh+
44	BH₂	boron dihydride	bh2
45	AlH₂	aluminum dihydride	alh2
46	AlH₂^-	aluminum dihydride anion	alh2-
47	AlH₂⁺	aluminum dihydride cation	alh2+
48	BH₃^-	boron trihydride anion	bh3-
49	AlH₃⁺	aluminum trihydride cation	alh3+
50	AlH₄^-	Aluminum tetrahydride anion	alh4-
51	C^-	Carbon atom anion	c-
52	Ti	Titanium atom	ti
53	Ti^-	Titanium atom anion	ti-
54	Ti⁺	Titanium atom cation	ti+
55	Ge	Germanium atom	ge
56	Sn	Tin atom	sn
57	Sn⁺	Tin cation	sn+
58	CH	Methylidyne	ch
59	CH^-	methylidyne anion	ch-
60	CH⁺	Methylidyne cation	ch+
61	SiH₂^-	silicon dihydride anion	sih2-
62	SiH₂⁺	silicon dihydride cation	sih2+
63	SiH₃^-	Silyl anion	sih3-
64	GeH₃	Germyl radical	geh3
65	CH₄⁺	Methane cation	ch4+
66	SiH₄⁺	Silane cation	sih4+
67	SnH₄	Stannane	snh4
68	N^-	Nitrogen atom anion	n-
69	P^-	Phosphorus atom anion	p-
70	P⁺	Phosphorus atom cation	p+
71	Sb	Antimony atom	sb
72	NH	Imidogen	nh
73	NH^-	Imidogen anion	nh-
74	NH⁺	imidogen cation	nh+
75	PH^-	phosphorus monohydride anion	ph-
76	PH⁺	phosphorus monohydride cation	ph+
77	AsH	Arsenic monohydride	ash
78	SbH	Antimony monohydride	sbh
79	ND₂	Amidogen-d2	nd2
80	NH₂^-	amino anion	nh2-
81	PH₂	Phosphino radical	ph2
82	PH₂^-	Phosphino anion	ph2-
83	PH₂⁺	Phosphino cation	ph2+
84	AsH₂	Arsenic dihydride	ash2
85	ND₃	Ammonia-d3	nd3
86	AsH₃⁺	Arsine cation	ash3+
87	SbH₃	Stibine	sbh3
88	AsH₄⁺	Arsonium	ash4+
89	O^-	Oxygen atom anion	o-
90	Cr	Chromium atom	cr
91	Te	Tellurium atom	te
92	Te⁺	Tellurium atom cation	te+
93	DO	Hydroxyl-d	od
94	DS	Mercapto-d	ds
95	TeH	Telluryl radical	teh
96	D₂O	Deuterium oxide	d2o
97	D₂S	Hydrogen sulfide-d2	d2s
98	H₂Te	Hydrogen Telluride	h2te
99	Mn	Manganese atom	mn
100	I	Iodine atom	iodine
101	I^-	Iodine atom anion	iodine-
102	I⁺	Iodine atom cation	iodine+
103	DF	Hydrofluoric acid-d	df
104	HF^-	hydrogen fluoride anion	hf-
105	HF⁺	hydrogen fluoride cation	hf+
106	DCl	Hydrochloric acid-d	dcl
107	HCl^-	hydrogen chloride anion	hcl-
108	HI	Hydrogen iodide	hi
109	HI⁺	Hydrogen iodide cation	hi+
110	H₂F⁺	dihydrogen fluoride cation	h2f+
111	H₂I⁺	Iodonium	h2i+
112	Ne^-	Neon atom anion	ne-
113	Ar^-	Argon atom anion	ar-
114	Ar⁺	Argon atom cation	ar+
115	Fe	Iron atom	fe
116	Xe	Xenon atom	xe
117	NeH⁺	neon hydrogen cation	neh+
118	XeH⁺	Xenon, protonated	xeh+
119	Co	Cobalt atom	cobalt
120	Ni	Nickel atom	ni
121	Li₂^-	lithium diatomic anion	li2-
122	NaLi	lithium sodium	lina
123	NaLi^-	lithium sodium anion	lina-
124	NaLi⁺	lithium sodium cation	lina+
125	LiK	Lithium Potassium	lik
126	NaK	Sodium Potassium	nak
127	Cu₂	Copper diatomic	cu2
128	LiBe	Lithium Beryllium	libe
129	LiMg	Lithium magnesium	limg
130	NaBe	Sodium Beryllium	nabe
131	NaMg	Sodium Magnesium	namg
132	Be₂^-	Beryllium diatomic anion	be2-
133	Be₂⁺	Beryllium diatomic cation	be2+
134	Mg₂^-	magnesium diatomic anion	mg2-
135	Mg₂⁺	magnesium diatomic cation	mg2+
136	B₂^-	Boron diatomic anion	b2-
137	Al₂	Aluminum diatomic	al2
138	Al₂^-	aluminum diatomic anion	al2-
139	Al₂⁺	aluminum diatomic cation	al2+
140	BC^-	boron monocarbide anion	bc-
141	BC⁺	boron monocarbide cation	bc+
142	C₂^-	carbon diatomic anion	c2-
143	SiC^-	silicon monocarbide anion	sic-
144	SiC⁺	silicon monocarbide cation	sic+
145	Si₂	Silicon diatomic	si2
146	Si₂^-	silcon diatomic anion	si2-
147	Si₂⁺	silcon diatomic cation	si2+
148	GeC	Germanium monocarbide	gec
149	Ge₂	Germanium diatomic	ge2
150	C₂H⁺	Ethynyl cation	c2h+
151	ZnCH₂	Zinc methylene	znch2
152	CCH₂	vinylidene	vinylidene
153	Si₂H₂	disilyne	si2h2
154	CuCH₃	monomethyl copper	cuch3
155	ZnCH₃	Zinc monomethyl	znch3
156	CH₃CH	methylmethylene	ch3ch
157	CH₂SiH₂	silaethylene	ch2sih2
158	C₂H₅⁺	Ethyl cation	c2h5+
159	C₂H₆⁺	ethane cation	c2h6+
160	CH₃SiH₃	methyl silane	ch3sih3
161	GeH₃CH₃	methyl germane	geh3ch3
162	C₂H₇⁺	Ethane, protonated	c2h7+
163	LiN	Lithium Nitride	lin
164	LiN⁺	Lithium Nitride cation	lin+
165	BeN^-	Beryllium mononitride anion	ben-
166	BN^-	boron nitride anion	bn-
167	AlN^-	aluminum mononitride anion	aln-
168	AlN⁺	aluminum mononitride cation	aln+
169	BN⁺	boron nitride cation	bn+
170	AlN	Aluminum nitride	aln
171	CN⁺	Cyano cation	cn+
172	CP	Carbon monophosphide	cp
173	CP^-	carbon monophosphide anion	cp-
174	CP⁺	carbon monophosphide cation	cp+
175	SiN	Silicon nitride	sin
176	SiN^-	silicon mononitride anion	sin-
177	SiN⁺	silicon mononitride cation	sin+
178	SiP^-	Silicon monophosphide anion	sip-
179	SiP⁺	Silicon monophosphide cation	sip+
180	TiN	Titanium mononitride	tin
181	PN	Phosphorus mononitride	pn
182	PN^-	phosphorus nitride anion	pn-
183	PN⁺	phosphorus nitride cation	pn+
184	P₂^-	phosphorus diatomic anion	p2-
185	P₂⁺	phosphorus diatomic cation	p2+
186	SbN	Antimony nitride	sbn
187	As₂	Arsenic diatomic	as2
188	HNB	hydrogen nitrogen boron	hnb
189	HNC	hydrogen isocyanide	hnc
190	HCN^-	Hydrogen cyanide anion	hcn-
191	HCP	Phosphaethyne	hcp
192	HCP⁺	Phosphaethyne cation	hcp+
193	NNH	Dinitrogen monohydride	nnh
194	HPO	Hydrogen phosphorus oxide	hpo
195	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
196	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
197	H₂CN⁺	hydrocyanonium cation	h2cn+
198	HCNH⁺	N-protonated HCN	hcnh+
199	H₂NN	Isodiazene	h2nn
200	P₂H₄	Diphosphine	p2h4
201	CH₃PH₂	Methyl phosphine	ch3ph2
202	CH₃NH₃⁺	protonated methylamine	ch3nh3+
203	LiO^-	lithium oxide anion	lio-
204	LiO⁺	lithium oxide cation	lio+
205	NaO^-	sodium oxide anion	nao-
206	NaO⁺	sodium oxide cation	nao+
207	CuO	Copper Monoxide	cuo
208	LiSe	Lithium monoselenide	lise
209	BeO^-	Beryllium monoxide anion	beo-
210	BeS	beryllium sulfide	bes
211	MgO	magnesium oxide	mgo
212	MgO^-	magnesium oxide anion	mgo-
213	MgO⁺	magnesium oxide cation	mgo+
214	MgS	magnesium sulfide	mgs
215	MgS^-	magnesium sulfide anion	mgs-
216	MgS⁺	magnesium sulfide cation	mgs+
217	ZnO	zinc monoxide	zno
218	ZnS	Zinc sulfide	zns
219	BeS^-	Beryllium monosulfide anion	bes-
220	BeS⁺	Beryllium monosulfide cation	bes+
221	BO^-	boron monoxide anion	bo-
222	AlO	Aluminum monoxide	alo
223	AlO^-	Aluminum monoxide anion	alo-
224	AlO⁺	aluminum monoxide cation	alo+
225	BS	boron sulfide	bs
226	BS^-	boron monosulfide anion	bs-
227	BS⁺	boron monosulfide cation	bs+
228	AlS	Aluminum sulfide	als
229	AlS^-	aluminum monosulfide anion	als-
230	AlS⁺	aluminum monosulfide cation	als+
231	GaS	Gallium monosulfide	gas
232	BO⁺	boron monoxide cation	bo+
233	CS	carbon monosulfide	cs
234	CS^-	carbon monosulfide anion	cs-
235	CS⁺	carbon monosulfide cation	cs+
236	SiO	Silicon monoxide	sio
237	SiO^-	silicon monoxide anion	sio-
238	SiO⁺	silicon monoxide cation	sio+
239	SiS	silicon monosulfide	sis
240	SiS^-	silicon monosulfide anion	sis-
241	SiS⁺	silicon monosulfide cation	sis+
242	CSe	Carbon monoselenide	cse
243	CSe^-	Carbon monoselenide anion	cse-
244	CSe⁺	Carbon monoselenide cation	cse+
245	GeSe	Germanium monoselenide	gese
246	NS⁺	nitrogen sulfide cation	ns+
247	PO^-	phosphorus monoxide anion	po-
248	PO⁺	phosphorus monoxide cation	po+
249	PS^-	phosphorus monosulfide anion	ps-
250	PS⁺	phosphorus monosulfide cation	ps+
251	AsO	Arsenic monoxide	aso
252	O₂^--	dioxygen dianion	o2--
253	SO^-	sulfur monoxide anion	so-
254	S₂^-	sulfur diatomic anion	s2-
255	S₂⁺	sulfur diatomic cation	s2+
256	SeO^-	selenium monoxide anion	seo-
257	SeO⁺	selenium monoxide cation	seo+
258	SeS	Selenium monosulfide	ses
259	SeS^-	selenium monosulfide anion	ses-
260	SeS⁺	selenium monosulfide cation	ses+
261	TeO	Tellurium monoxide	teo
262	Se₂	Selenium diatomic	se2
263	Se₂^-	selenium diatomic anion	se2-
264	Se₂⁺	selenium diatomic cation	se2+
265	Te₂	Tellurium diatomic	te2
266	NaOH	sodium hydroxide	naoh
267	MgOH	magnesium hydroxide	mgoh
268	CaOH	Calcium monohydroxide	caoh
269	HBS	hydrogen boron sulfide	hbs
270	HCO	Formyl radical	hco
271	HCO⁺	Formyl cation	hco+
272	HCS	Thioformyl radical	hcs
273	HCS^-	Thioformyl anion	hcs-
274	HCS⁺	Thioformyl cation	hcs+
275	HNO	Nitrosyl hydride	hno
276	HNO^-	Nitrosyl hydride anion	hno-
277	HNS	Sulfur imide	hns
278	HNS^-	Sulfur imide anion	hns-
279	HO₂^-	Hydroperoxy anion	ho2-
280	H₂CSe	Selenoformaldehyde	h2cse
281	H₂Se₂	hydrogen diselenide	h2se2
282	CH₃O	Methoxy radical	ch3o
283	CH₃S	thiomethoxy	ch3s
284	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
285	CH₃SeH	Methane selenol	ch3seh
286	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
287	H₂ONH₃	Water Ammonia Dimer	h2onh3
288	LiCl^-	lithium chloride anion	licl-
289	LiCl⁺	lithium chloride cation	licl+
290	NaF^-	sodium fluoride anion	naf-
291	KF	Potassium Fluoride	kf
292	NaCl^-	sodium chloride anion	nacl-
293	NaCl⁺	sodium chloride cation	nacl+
294	KCl	Potassium Chloride	kcl
295	CuF	Copper monofluoride	cuf
296	LiBr^-	lithium bromide anion	libr-
297	LiBr⁺	lithium bromide cation	libr+
298	CuCl	Copper monochloride	cucl
299	NaBr	Sodium Bromide	nabr
300	NaBr^-	sodium bromide anion	nabr-
301	NaBr⁺	sodium bromide cation	nabr+
302	KBr	Potassium Bromide	kbr
303	LiI	Lithium Iodide	lii
304	NaI	Sodium Iodide	nai
305	KI	Potassium Iodide	ki
306	LiF^-	lithium fluoride anion	lif-
307	BeF	Beryllium monofluoride	bef
308	BeF⁺	Beryllium monofluoride cation	bef+
309	BeCl	beryllium monochloride	becl
310	MgF	Magnesium monofluoride	mgf
311	MgF^-	magnesium fluoride anion	mgf-
312	CaF	Calcium monofluoride	caf
313	MgCl	magnesium monochloride	mgcl
314	MgCl^-	magnesium monochloride anion	mgcl-
315	MgCl⁺	magnesium monochloride cation	mgcl+
316	CaCl	calcium monochloride	cacl
317	ZnF^-	Zinc monofluoride anion	znf-
318	ZnF⁺	Zinc monofluoride cation	znf+
319	ZnCl	Zinc monochloride	zncl
320	BeCl^-	beryllium monochloride anion	becl-
321	BeCl⁺	beryllium monochloride cation	becl+
322	BF^-	Boron monofluoride anion	bf-
323	BF⁺	Boron monofluoride cation	bf+
324	AlF	Aluminum monofluoride	alf
325	AlF^-	Aluminum monofluoride anion	alf-
326	AlF⁺	Aluminum monofluoride cation	alf+
327	BCl	boron monochloride	bcl
328	BCl^-	boron monochloride anion	bcl-
329	BCl⁺	boron monochloride cation	bcl+
330	AlCl^-	aluminum monochloride anion	alcl-
331	AlCl⁺	aluminum monochloride cation	alcl+
332	AlI	Aluminum monoiodide	ali
333	GaBr	Gallium monobromide	gabr
334	CF^-	carbon monofluoride anion	cf-
335	CF⁺	carbon monofluoride cation	cf+
336	CCl	carbon monochloride	ccl
337	CCl^-	carbon monochloride anion	ccl-
338	CCl⁺	carbon monochloride cation	ccl+
339	SiCl	Clorosilylidyne	sicl
340	SiCl^-	silicon monochloride anion	sicl-
341	SiCl⁺	silicon monochloride cation	sicl+
342	GeF	Germanium monofluoride	gef
343	GeCl	Germanium monochloride	gecl
344	NF	nitrogen fluoride	nf
345	NF^-	nitrogen monofluorine anion	nf-
346	NF⁺	nitrogen monofluoirde cation	nf+
347	NCl^-	nitrogen monochloride anion	ncl-
348	NCl⁺	nitrogen monochloride cation	ncl+
349	PF	phosphorus monofluoride	pf
350	PF^-	phosphorus monofluoride anion	pf-
351	PF⁺	phosphorus monofluoride cation	pf+
352	PCl	phosphorus chloride	pcl
353	PCl^-	phosphorus monochloride anion	pcl-
354	PCl⁺	phosphorus monochloride cation	pcl+
355	SbF	Antimony monofluoride	sbf
356	SbCl	Antimony monochloride	sbcl
357	FO^-	flourine oxide anion	fo-
358	FO⁺	fluorine monoxide cation	fo+
359	ClO	Monochlorine monoxide	clo
360	ClO^-	chlorine monoxide anion	clo-
361	ClO⁺	chlorine monoxide cation	clo+
362	SF^-	sulfur monofluoride anion	sf-
363	SF⁺	sulfur monofluoride cation	sf+
364	SCl^-	sulfur monochloride anion	scl-
365	SCl⁺	sulfur monochloride cation	scl+
366	BrO⁺	Bromine monoxide cation	bro+
367	SBr	Sulfur monobromide radical	sbr
368	SBr⁺	Sulfur monobromide cation	sbr+
369	IO	Iodine monoxide	io
370	SeBr	Selenium monobromide	sebr
371	ClF^-	clorine monofluoride anion	clf-
372	BrF^-	bromine fluoride anion	brf-
373	BrF⁺	bromine fluoride cation	brf+
374	BrCl^-	bromine chloride anion	brcl-
375	BrCl⁺	bromine chloride cation	brcl+
376	IF	Iodine monofluoride	if
377	ICl	Iodine monochloride	icl
378	IBr	Iodine monobromide	ibr
379	I₂	Iodine diatomic	i2
380	I₂⁺	Iodine diatomic cation	i2+
381	HSiF	fluorosilylene	hsif
382	HSiCl	Chlorosilylene	hsicl
383	HSiBr	monobromosilylene	hsibr
384	CHBr	bromomethylene	chbr
385	HOF	Hypofluorous acid	hfo
386	DOCl	Hypochlorous acid-d	docl
387	HOI	Hypoiodous acid	hoi
388	FHF	Hydrogen difluoride	fhf
389	FHF^-	Hydrogen difluoride anion	fhf-
390	NH₂F	monofluoroamine	nh2f
391	H₂F₂	Hydrogen fluoride dimer	h2f2
392	CH₃Cl⁺	Methyl chloride cation	ch3cl+
393	SiH₃F	monofluorosilane	sih3f
394	GeH₃F	monofluorogermane	geh3f
395	GeH₃Cl	monochlorogermane	geh3cl
396	SiH₃Br	bromosilane	sih3br
397	CH₃I	methyl iodide	ch3i
398	SiH₃I	Silyl Iodide	sih3i
399	Ne₂	Neon diatomic	ne2
400	C₃⁺	carbon trimer cation	c3+
401	SiC₂	Silicon dicarbide	sic2
402	C₃H₃	Propargyl radical	propargyl
403	C₃H₃^-	Propargyl anion	c3h3-
404	C₃H₃⁺	cyclopropenyl cation	cpr+
405	C₃H₃⁺	Propargyl cation	c3h3+
406	CH₂CCH₂	allene	allene
407	C₃H₅⁺	Allyl cation	allyl+
408	Zn(CH₃)₂	dimethyl zinc	dmz
409	SiH₂(CH₃)₂	dimethylsilane	dms
410	CuCN	Copper cyanide	cucn
411	AlCN	Aluminum monocyanide	alcn
412	AlNC	Aluminum isocyanide	alnc
413	CNN	Diazocarbene	cnn
414	N₃^-	azide anion	n3-
415	HCNN	diazomethyl radical	hcnn
416	HN₃	hydrogen azide	hn3
417	CH₂N₂	diazirine	ch2n2
418	CH₂NN	diazomethane	ch2nn
419	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
420	CH₃CN⁺	Acetonitrile cation	ch3cn+
421	CH₃NC	methyl isocyanide	ch3nc
422	NHCHNH₂	aminomethanimine	cn2h4
423	C₂H₅N	Aziridine	c2h5n
424	CH₂CHNH₂	aminoethene	aminoethene
425	CH₂NCH₃	N-methylmethanimine	nmm
426	NH₂BHNH₂	diaminoborane	nh2bhnh2
427	CH₃NHCH₃	Dimethylamine	ch3nhch3
428	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
429	Li₂O⁺	dilithium oxide cation	li2o+
430	LiO₂	Lithium dioxide	lio2
431	CNO^-	fulminate	cno-
432	NCO^-	cyanate	nco-
433	SCN	thiocyanato radical	scn
434	SCN^-	thiocyanide anion	scn-
435	BO₂	Boron dioxide	bo2
436	BO₂^-	Boron dioxide anion	bo2-
437	BO₂⁺	Boron dioxide cation	bo2+
438	N₂O⁺	Nitrous oxide cation	n2o+
439	CO₂^-	Carbon dioxide anion	co2-
440	OCS⁺	Carbonyl sulfide cation	cos+
441	SiO₂	silicon dioxide	sio2
442	CS₂⁺	Carbon disulfide cation	cs2+
443	GeO₂	Germanium dioxide	geo2
444	SCTe	Carbon sulfide Telluride	scte
445	NO₂^-	Nitrogen dioxide anion	no2-
446	PO₂	Phosphorus dioxide	po2
447	PO₂^-	Phosphorus dioxide anion	po2-
448	PO₂⁺	Phosphorus dioxide cation	po2+
449	O₃^-	Ozone anion	o3-
450	O₃⁺	Ozone cation	o3+
451	SO₂^-	Sulfur dioxide anion	so2-
452	SO₂⁺	Sulfur dioxide cation	so2+
453	SSO	Disulfur monoxide	sso
454	S₃^-	Sulfur trimer anion	s3-
455	TeO₂	Tellurium Dioxide	teo2
456	CS₂H⁺	Carbon disulfide, protonated	cs2h+
457	HNCO	Isocyanic acid	hnco
458	HOCN	cyanic acid	hocn
459	HCO₂^-	formate anion	hco2-
460	HNNO	nitrosoazane	hnno
461	HOCO⁺	Hydrocarboxyl cation	hoco+
462	HNO₂	Nitrous acid	hno2
463	HNO₂⁺	nitrous acid cation	hno2+
464	CH₂CO⁺	Ketene cation	ch2co+
465	HCCOH	ethynol	hccoh
466	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
467	CH₂O₂	Dioxirane	diox
468	CH₂CHO	Vinyloxy radical	ch2cho
469	CH₃CO	Acetyl radical	ch3co
470	CH₃CO^-	Acetyl anion	ch3co-
471	CH₃CO⁺	acetyl cation	ch3co+
472	CH₂OOH	CH2OOH radical	ch2ooh
473	CH₃OO	methylperoxy radical	ch3oo
474	CH₃OO^-	methylperoxy anion	ch3oo-
475	CH₃OO⁺	methylperoxy cation	ch3oo+
476	CH₂CHOH	ethenol	ch2choh
477	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
478	CH₃OOH	Methyl peroxide	ch3ooh
479	H₂OH₂CO	water formaldehyde dimer	h2oh2co
480	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
481	CH₃CH₂O	Ethoxy radical	ethoxy
482	CH₃OCH₂	methoxymethyl radical	ch3och2
483	CH₃CH₂OH	Ethanol	etoh
484	CH₃OCH₃	Dimethyl ether	meome
485	CH₃SCH₃	Dimethyl sulfide	mesme
486	CH₃OHH₂O	methanol water dimer	ch3ohh2o
487	H₂OCH₃OH	water methanol dimer	h2och3oh
488	ZnF₂	Zinc difluoride	znf2
489	FCN	Cyanogen fluoride	fcn
490	ClCN	chlorocyanogen	clcn
491	ICN	Cyanogen iodide	icn
492	FBO	Boron monofluoride monoxide	fbo
493	MgCl₂	Magnesium dichloride	mgcl2
494	ZnCl₂	Zinc dichloride	zncl2
495	BeBr₂	Beryllium bromide	bebr2
496	CaF₂	Calcium difluoride	caf2
497	FNO	Nitrosyl fluoride	fno
498	ClNO	Nitrosyl chloride	clno
499	BrNO	Nitrosyl bromide	brno
500	INO	Nitrosyl iodide	ino

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-

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

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+

Germanium atom

Tin atom

Sn⁺

Tin cation

sn+

Methylidyne

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

GeH₃

Germyl radical

geh3

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+

AsH

Arsenic monohydride

ash

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

AsH₃⁺

Arsine cation

ash3+

SbH₃

Stibine

sbh3

AsH₄⁺

Arsonium

ash4+

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

100

Iodine atom

iodine

101

I^-

Iodine atom anion

iodine-

102

I⁺

Iodine atom cation

iodine+

103

Hydrofluoric acid-d

104

HF^-

hydrogen fluoride anion

hf-

105

HF⁺

hydrogen fluoride cation

hf+

106

DCl

Hydrochloric acid-d

dcl

107

HCl^-

hydrogen chloride anion

hcl-

108

Hydrogen iodide

109

HI⁺

Hydrogen iodide cation

hi+

110

H₂F⁺

dihydrogen fluoride cation

h2f+

111

H₂I⁺

Iodonium

h2i+

112

Ne^-

Neon atom anion

ne-

113

Ar^-

Argon atom anion

ar-

114

Ar⁺

Argon atom cation

ar+

115

Iron atom

116

Xenon atom

117

NeH⁺

neon hydrogen cation

neh+

118

XeH⁺

Xenon, protonated

xeh+

119

Cobalt atom

cobalt

120

Nickel atom

121

Li₂^-

lithium diatomic anion

li2-

122

NaLi

lithium sodium

lina

123

NaLi^-

lithium sodium anion

lina-

124

NaLi⁺

lithium sodium cation

lina+

125

LiK

Lithium Potassium

lik

126

NaK

Sodium Potassium

nak

127

Cu₂

Copper diatomic

cu2

128

LiBe

Lithium Beryllium

libe

129

LiMg

Lithium magnesium

limg

130

NaBe

Sodium Beryllium

nabe

131

NaMg

Sodium Magnesium

namg

132

Be₂^-

Beryllium diatomic anion

be2-

133

Be₂⁺

Beryllium diatomic cation

be2+

134

Mg₂^-

magnesium diatomic anion

mg2-

135

Mg₂⁺

magnesium diatomic cation

mg2+

136

B₂^-

Boron diatomic anion

b2-

137

Al₂

Aluminum diatomic

al2

138

Al₂^-

aluminum diatomic anion

al2-

139

Al₂⁺

aluminum diatomic cation

al2+

140

BC^-

boron monocarbide anion

bc-

141

BC⁺

boron monocarbide cation

bc+

142

C₂^-

carbon diatomic anion

c2-

143

SiC^-

silicon monocarbide anion

sic-

144

SiC⁺

silicon monocarbide cation

sic+

145

Si₂

Silicon diatomic

si2

146

Si₂^-

silcon diatomic anion

si2-

147

Si₂⁺

silcon diatomic cation

si2+

148

GeC

Germanium monocarbide

gec

149

Ge₂

Germanium diatomic

ge2

150

C₂H⁺

Ethynyl cation

c2h+

151

ZnCH₂

Zinc methylene

znch2

152

CCH₂

vinylidene

153

Si₂H₂

disilyne

si2h2

154

CuCH₃

monomethyl copper

cuch3

155

ZnCH₃

Zinc monomethyl

znch3

156

CH₃CH

methylmethylene

ch3ch

157

CH₂SiH₂

silaethylene

ch2sih2

158

C₂H₅⁺

Ethyl cation

c2h5+

159

C₂H₆⁺

ethane cation

c2h6+

160

CH₃SiH₃

methyl silane

ch3sih3

161

GeH₃CH₃

methyl germane

geh3ch3

162

C₂H₇⁺

Ethane, protonated

c2h7+

163

LiN

Lithium Nitride

lin

164

LiN⁺

Lithium Nitride cation

lin+

165

BeN^-

Beryllium mononitride anion

ben-

166

BN^-

boron nitride anion

bn-

167

AlN^-

aluminum mononitride anion

aln-

168

AlN⁺

aluminum mononitride cation

aln+

169

BN⁺

boron nitride cation

bn+

170

AlN

Aluminum nitride

aln

171

CN⁺

Cyano cation

cn+

172

Carbon monophosphide

173

CP^-

carbon monophosphide anion

cp-

174

CP⁺

carbon monophosphide cation

cp+

175

SiN

Silicon nitride

sin

176

SiN^-

silicon mononitride anion

sin-

177

SiN⁺

silicon mononitride cation

sin+

178

SiP^-

Silicon monophosphide anion

sip-

179

SiP⁺

Silicon monophosphide cation

sip+

180

TiN

Titanium mononitride

tin

181

Phosphorus mononitride

182

PN^-

phosphorus nitride anion

pn-

183

PN⁺

phosphorus nitride cation

pn+

184

P₂^-

phosphorus diatomic anion

p2-

185

P₂⁺

phosphorus diatomic cation

p2+

186

SbN

Antimony nitride

sbn

187

As₂

Arsenic diatomic

as2

188

HNB

hydrogen nitrogen boron

hnb

189

HNC

hydrogen isocyanide

hnc

190

HCN^-

Hydrogen cyanide anion

hcn-

191

HCP

Phosphaethyne

hcp

192

HCP⁺

Phosphaethyne cation

hcp+

193

NNH

Dinitrogen monohydride

nnh

194

HPO

Hydrogen phosphorus oxide

hpo

195

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

196

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

197

H₂CN⁺

hydrocyanonium cation

h2cn+

198

HCNH⁺

N-protonated HCN

hcnh+

199

H₂NN

Isodiazene

h2nn

200

P₂H₄

Diphosphine

p2h4

201

CH₃PH₂

Methyl phosphine

ch3ph2

202

CH₃NH₃⁺

protonated methylamine

ch3nh3+

203

LiO^-

lithium oxide anion

lio-

204

LiO⁺

lithium oxide cation

lio+

205

NaO^-

sodium oxide anion

nao-

206

NaO⁺

sodium oxide cation

nao+

207

CuO

Copper Monoxide

cuo

208

LiSe

Lithium monoselenide

lise

209

BeO^-

Beryllium monoxide anion

beo-

210

BeS

beryllium sulfide

bes

211

MgO

magnesium oxide

mgo

212

MgO^-

magnesium oxide anion

mgo-

213

MgO⁺

magnesium oxide cation

mgo+

214

MgS

magnesium sulfide

mgs

215

MgS^-

magnesium sulfide anion

mgs-

216

MgS⁺

magnesium sulfide cation

mgs+

217

ZnO

zinc monoxide

zno

218

ZnS

Zinc sulfide

zns

219

BeS^-

Beryllium monosulfide anion

bes-

220

BeS⁺

Beryllium monosulfide cation

bes+

221

BO^-

boron monoxide anion

bo-

222

AlO

Aluminum monoxide

alo

223

AlO^-

Aluminum monoxide anion

alo-

224

AlO⁺

aluminum monoxide cation

alo+

225

boron sulfide

226

BS^-

boron monosulfide anion

bs-

227

BS⁺

boron monosulfide cation

bs+

228

AlS

Aluminum sulfide

als

229

AlS^-

aluminum monosulfide anion

als-

230

AlS⁺

aluminum monosulfide cation

als+

231

GaS

Gallium monosulfide

gas

232

BO⁺

boron monoxide cation

bo+

233

carbon monosulfide

234

CS^-

carbon monosulfide anion

cs-

235

CS⁺

carbon monosulfide cation

cs+

236

SiO

Silicon monoxide

sio

237

SiO^-

silicon monoxide anion

sio-

238

SiO⁺

silicon monoxide cation

sio+

239

SiS

silicon monosulfide

sis

240

SiS^-

silicon monosulfide anion

sis-

241

SiS⁺

silicon monosulfide cation

sis+

242

CSe

Carbon monoselenide

cse

243

CSe^-

Carbon monoselenide anion

cse-

244

CSe⁺

Carbon monoselenide cation

cse+

245

GeSe

Germanium monoselenide

gese

246

NS⁺

nitrogen sulfide cation

ns+

247

PO^-

phosphorus monoxide anion

po-

248

PO⁺

phosphorus monoxide cation

po+

249

PS^-

phosphorus monosulfide anion

ps-

250

PS⁺

phosphorus monosulfide cation

ps+

251

AsO

Arsenic monoxide

aso

252

O₂^--

dioxygen dianion

o2--

253

SO^-

sulfur monoxide anion

so-

254

S₂^-

sulfur diatomic anion

s2-

255

S₂⁺

sulfur diatomic cation

s2+

256

SeO^-

selenium monoxide anion

seo-

257

SeO⁺

selenium monoxide cation

seo+

258

SeS

Selenium monosulfide

ses

259

SeS^-

selenium monosulfide anion

ses-

260

SeS⁺

selenium monosulfide cation

ses+

261

TeO

Tellurium monoxide

teo

262

Se₂

Selenium diatomic

se2

263

Se₂^-

selenium diatomic anion

se2-

264

Se₂⁺

selenium diatomic cation

se2+

265

Te₂

Tellurium diatomic

te2

266

NaOH

sodium hydroxide

naoh

267

MgOH

magnesium hydroxide

mgoh

268

CaOH

Calcium monohydroxide

caoh

269

HBS

hydrogen boron sulfide

hbs

270

HCO

Formyl radical

hco

271

HCO⁺

Formyl cation

hco+

272

HCS

Thioformyl radical

hcs

273

HCS^-

Thioformyl anion

hcs-

274

HCS⁺

Thioformyl cation

hcs+

275

HNO

Nitrosyl hydride

hno

276

HNO^-

Nitrosyl hydride anion

hno-

277

HNS

Sulfur imide

hns

278

HNS^-

Sulfur imide anion

hns-

279

HO₂^-

Hydroperoxy anion

ho2-

280

H₂CSe

Selenoformaldehyde

h2cse

281

H₂Se₂

hydrogen diselenide

h2se2

282

CH₃O

Methoxy radical

ch3o

283

CH₃S

thiomethoxy

ch3s

284

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

285

CH₃SeH

Methane selenol

ch3seh

286

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

287

H₂ONH₃

Water Ammonia Dimer

h2onh3

288

LiCl^-

lithium chloride anion

licl-

289

LiCl⁺

lithium chloride cation

licl+

290

NaF^-

sodium fluoride anion

naf-

291

Potassium Fluoride

292

NaCl^-

sodium chloride anion

nacl-

293

NaCl⁺

sodium chloride cation

nacl+

294

KCl

Potassium Chloride

kcl

295

CuF

Copper monofluoride

cuf

296

LiBr^-

lithium bromide anion

libr-

297

LiBr⁺

lithium bromide cation

libr+

298

CuCl

Copper monochloride

cucl

299

NaBr

Sodium Bromide

nabr

300

NaBr^-

sodium bromide anion

nabr-

301

NaBr⁺

sodium bromide cation

nabr+

302

KBr

Potassium Bromide

kbr

303

LiI

Lithium Iodide

lii

304

NaI

Sodium Iodide

nai

305

Potassium Iodide

306

LiF^-

lithium fluoride anion

lif-

307

BeF

Beryllium monofluoride

bef

308

BeF⁺

Beryllium monofluoride cation

bef+

309

BeCl

beryllium monochloride

becl

310

MgF

Magnesium monofluoride

mgf

311

MgF^-

magnesium fluoride anion

mgf-

312

CaF

Calcium monofluoride

caf

313

MgCl

magnesium monochloride

mgcl

314

MgCl^-

magnesium monochloride anion

mgcl-

315

MgCl⁺

magnesium monochloride cation

mgcl+

316

CaCl

calcium monochloride

cacl

317

ZnF^-

Zinc monofluoride anion

znf-

318

ZnF⁺

Zinc monofluoride cation

znf+

319

ZnCl

Zinc monochloride

zncl

320

BeCl^-

beryllium monochloride anion

becl-

321

BeCl⁺

beryllium monochloride cation

becl+

322

BF^-

Boron monofluoride anion

bf-

323

BF⁺

Boron monofluoride cation

bf+

324

AlF

Aluminum monofluoride

alf

325

AlF^-

Aluminum monofluoride anion

alf-

326

AlF⁺

Aluminum monofluoride cation

alf+

327

BCl

boron monochloride

bcl

328

BCl^-

boron monochloride anion

bcl-

329

BCl⁺

boron monochloride cation

bcl+

330

AlCl^-

aluminum monochloride anion

alcl-

331

AlCl⁺

aluminum monochloride cation

alcl+

332

AlI

Aluminum monoiodide

ali

333

GaBr

Gallium monobromide

gabr

334

CF^-

carbon monofluoride anion

cf-

335

CF⁺

carbon monofluoride cation

cf+

336

CCl

carbon monochloride

ccl

337

CCl^-

carbon monochloride anion

ccl-

338

CCl⁺

carbon monochloride cation

ccl+

339

SiCl

Clorosilylidyne

sicl

340

SiCl^-

silicon monochloride anion

sicl-

341

SiCl⁺

silicon monochloride cation

sicl+

342

GeF

Germanium monofluoride

gef

343

GeCl

Germanium monochloride

gecl

344

nitrogen fluoride

345

NF^-

nitrogen monofluorine anion

nf-

346

NF⁺

nitrogen monofluoirde cation

nf+

347

NCl^-

nitrogen monochloride anion

ncl-

348

NCl⁺

nitrogen monochloride cation

ncl+

349

phosphorus monofluoride

350

PF^-

phosphorus monofluoride anion

pf-

351

PF⁺

phosphorus monofluoride cation

pf+

352

PCl

phosphorus chloride

pcl

353

PCl^-

phosphorus monochloride anion

pcl-

354

PCl⁺

phosphorus monochloride cation

pcl+

355

SbF

Antimony monofluoride

sbf

356

SbCl

Antimony monochloride

sbcl

357

FO^-

flourine oxide anion

fo-

358

FO⁺

fluorine monoxide cation

fo+

359

ClO

Monochlorine monoxide

clo

360

ClO^-

chlorine monoxide anion

clo-

361

ClO⁺

chlorine monoxide cation

clo+

362

SF^-

sulfur monofluoride anion

sf-

363

SF⁺

sulfur monofluoride cation

sf+

364

SCl^-

sulfur monochloride anion

scl-

365

SCl⁺

sulfur monochloride cation

scl+

366

BrO⁺

Bromine monoxide cation

bro+

367

SBr

Sulfur monobromide radical

sbr

368

SBr⁺

Sulfur monobromide cation

sbr+

369

Iodine monoxide

370

SeBr

Selenium monobromide

sebr

371

ClF^-

clorine monofluoride anion

clf-

372

BrF^-

bromine fluoride anion

brf-

373

BrF⁺

bromine fluoride cation

brf+

374

BrCl^-

bromine chloride anion

brcl-

375

BrCl⁺

bromine chloride cation

brcl+

376

Iodine monofluoride

377

ICl

Iodine monochloride

icl

378

IBr

Iodine monobromide

ibr

379

I₂

Iodine diatomic

380

I₂⁺

Iodine diatomic cation

i2+

381

HSiF

fluorosilylene

hsif

382

HSiCl

Chlorosilylene

hsicl

383

HSiBr

monobromosilylene

hsibr

384

CHBr

bromomethylene

chbr

385

HOF

Hypofluorous acid

hfo

386

DOCl

Hypochlorous acid-d

docl

387

HOI

Hypoiodous acid

hoi

388

FHF

Hydrogen difluoride

fhf

389

FHF^-

Hydrogen difluoride anion

fhf-

390

NH₂F

monofluoroamine

nh2f

391

H₂F₂

Hydrogen fluoride dimer

h2f2

392

CH₃Cl⁺

Methyl chloride cation

ch3cl+

393

SiH₃F

monofluorosilane

sih3f

394

GeH₃F

monofluorogermane

geh3f

395

GeH₃Cl

monochlorogermane

geh3cl

396

SiH₃Br

bromosilane

sih3br

397

CH₃I

methyl iodide

ch3i

398

SiH₃I

Silyl Iodide

sih3i

399

Ne₂

Neon diatomic

ne2

400

C₃⁺

carbon trimer cation

c3+

401

SiC₂

Silicon dicarbide

sic2

402

C₃H₃

Propargyl radical

propargyl

403

C₃H₃^-

Propargyl anion

c3h3-

404

C₃H₃⁺

cyclopropenyl cation

cpr+

405

C₃H₃⁺

Propargyl cation

c3h3+

406

CH₂CCH₂

allene

407

C₃H₅⁺

Allyl cation

allyl+

408

Zn(CH₃)₂

dimethyl zinc

dmz

409

SiH₂(CH₃)₂

dimethylsilane

dms

410

CuCN

Copper cyanide

cucn

411

AlCN

Aluminum monocyanide

alcn

412

AlNC

Aluminum isocyanide

alnc

413

CNN

Diazocarbene

cnn

414

N₃^-

azide anion

n3-

415

HCNN

diazomethyl radical

hcnn

416

HN₃

hydrogen azide

hn3

417

CH₂N₂

diazirine

ch2n2

418

CH₂NN

diazomethane

ch2nn

419

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

420

CH₃CN⁺

Acetonitrile cation

ch3cn+

421

CH₃NC

methyl isocyanide

ch3nc

422

NHCHNH₂

aminomethanimine

cn2h4

423

C₂H₅N

Aziridine

c2h5n

424

CH₂CHNH₂

aminoethene

425

CH₂NCH₃

N-methylmethanimine

nmm

426

NH₂BHNH₂

diaminoborane

nh2bhnh2

427

CH₃NHCH₃

Dimethylamine

ch3nhch3

428

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

429

Li₂O⁺

dilithium oxide cation

li2o+

430

LiO₂

Lithium dioxide

lio2

431

CNO^-

fulminate

cno-

432

NCO^-

cyanate

nco-

433

SCN

thiocyanato radical

scn

434

SCN^-

thiocyanide anion

scn-

435

BO₂

Boron dioxide

bo2

436

BO₂^-

Boron dioxide anion

bo2-

437

BO₂⁺

Boron dioxide cation

bo2+

438

N₂O⁺

Nitrous oxide cation

n2o+

439

CO₂^-

Carbon dioxide anion

co2-

440

OCS⁺

Carbonyl sulfide cation

cos+

441

SiO₂

silicon dioxide

sio2

442

CS₂⁺

Carbon disulfide cation

cs2+

443

GeO₂

Germanium dioxide

geo2

444

SCTe

Carbon sulfide Telluride

scte

445

NO₂^-

Nitrogen dioxide anion

no2-

446

PO₂

Phosphorus dioxide

po2

447

PO₂^-

Phosphorus dioxide anion

po2-

448

PO₂⁺

Phosphorus dioxide cation

po2+

449

O₃^-

Ozone anion

o3-

450

O₃⁺

Ozone cation

o3+

451

SO₂^-

Sulfur dioxide anion

so2-

452

SO₂⁺

Sulfur dioxide cation

so2+

453

SSO

Disulfur monoxide

sso

454

S₃^-

Sulfur trimer anion

s3-

455

TeO₂

Tellurium Dioxide

teo2

456

CS₂H⁺

Carbon disulfide, protonated

cs2h+

457

HNCO

Isocyanic acid

hnco

458

HOCN

cyanic acid

hocn

459

HCO₂^-

formate anion

hco2-

460

HNNO

nitrosoazane

hnno

461

HOCO⁺

Hydrocarboxyl cation

hoco+

462

HNO₂

Nitrous acid

hno2

463

HNO₂⁺

nitrous acid cation

hno2+

464

CH₂CO⁺

Ketene cation

ch2co+

465

HCCOH

ethynol

hccoh

466

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

467

CH₂O₂

Dioxirane

diox

468

CH₂CHO

Vinyloxy radical

ch2cho

469

CH₃CO

Acetyl radical

ch3co

470

CH₃CO^-

Acetyl anion

ch3co-

471

CH₃CO⁺

acetyl cation

ch3co+

472

CH₂OOH

CH2OOH radical

ch2ooh

473

CH₃OO

methylperoxy radical

ch3oo

474

CH₃OO^-

methylperoxy anion

ch3oo-

475

CH₃OO⁺

methylperoxy cation

ch3oo+

476

CH₂CHOH

ethenol

ch2choh

477

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

478

CH₃OOH

Methyl peroxide

ch3ooh

479

H₂OH₂CO

water formaldehyde dimer

h2oh2co

480

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

481

CH₃CH₂O

Ethoxy radical

ethoxy

482

CH₃OCH₂

methoxymethyl radical

ch3och2

483

CH₃CH₂OH

Ethanol

etoh

484

CH₃OCH₃

Dimethyl ether

meome

485

CH₃SCH₃

Dimethyl sulfide

mesme

486

CH₃OHH₂O

methanol water dimer

ch3ohh2o

487

H₂OCH₃OH

water methanol dimer

h2och3oh

488

ZnF₂

Zinc difluoride

znf2

489

FCN

Cyanogen fluoride

fcn

490

ClCN

chlorocyanogen

clcn

491

ICN

Cyanogen iodide

icn

492

FBO

Boron monofluoride monoxide

fbo

493

MgCl₂

Magnesium dichloride

mgcl2

494

ZnCl₂

Zinc dichloride

zncl2

495

BeBr₂

Beryllium bromide

bebr2

496

CaF₂

Calcium difluoride

caf2

497

FNO

Nitrosyl fluoride

fno

498

ClNO

Nitrosyl chloride

clno

499

BrNO

Nitrosyl bromide

brno

500

INO

Nitrosyl iodide

ino

501

CF₂^-

Difluoromethylene anion

cf2-

502

CF₂⁺

Difluoromethylene cation

cf2+

503

SiF₂

Silicon difluoride

sif2

504

CCl₂

dichloromethylene

ccl2

505

CCl₂^-

dichloromethylene anion

ccl2-

506

CCl₂⁺

dichloromethylene cation

ccl2+

507

SiCl₂

Dichlorosilylene

sicl2

508

GeCl₂

Germanium dichloride

gecl2

509

FOO

Dioxygen monofluoride radical

foo

510

FOO⁺

Fluorine dioxide cation

foo+

511

ClOO

chloroperoxy radical

cloo

512

ClOO⁺

chloroperoxy cation

cloo+

513

OClO

Chlorine dioxide

oclo

514

OClO⁺

Chlorine dioxide cation

oclo+

515

ClS₂

Sulfur chloride

cls2

516

NF₂

Difluoroamino radical

nf2

517

NF₂⁺

Difluoroamino cation

nf2+

518

PF₂⁺

Phosphorus difluoride cation

pf2+

519

F₂O

Difluorine monoxide

f2o

520

SF₂⁺

sulfur difluoride cation

sf2+

521

Cl₂O

Dichlorine monoxide

cl2o

522

SeF₂

Selenium difluoride

sef2

523

BrOCl

Bromine hypochlorite

brocl

524

SeCl₂

Selenium Dichloride

secl2

525

SBr₂

Sulfur dibromide

sbr2

526

SeBr₂

Selenium dibromide

sebr2

527

BrOBr

Bromine oxide

brobr

528

Br₃^-

tribromide anion

br3-

529

I₃^-

triiodide

i3-

530

HCCF

Fluoroacetylene

hccf

531

HCCF⁺

fluoroacetylene cation

hccf+

532

HFCO

formyl fluoride

hfco

533

COHCl

Formyl chloride

cohcl

534

COHBr

Formyl bromide

cohbr

535

BHF₂

Difluoroborane

bhf2

536

BHCl₂

Borane, dichloro-

bhcl2

537

CHF₂

difluoromethyl radical

chf2

538

HOClO

Chlorous acid

hoclo

539

CH₂F₂

Methane, difluoro-

ch2f2

540

CH₂FCl

fluorochloromethane

ch2fcl

541

CH₂FI

fluoroiodomethane

ch2fi

542

CH₂ClI

chloroiodomethane

ch2cli

543

CH₂BrI

bromoiodomethane

ch2bri

544

CH₂I₂

Diiodomethane

ch2i2

545

CH₂CHF

Ethene, fluoro-

ch2chf

546

CH₂CHF⁺

fluoroethene cation

ch2chf+

547

C₂H₃Cl

Ethene, chloro-

ch2chcl

548

C₂H₃Br

vinyl bromide

c2h3br

549

C₂H₃I

Vinyl iodide

c2h3i

550

CH₃OCl

methyl hypochlorite

ch3ocl

551

C₂H₅F

fluoroethane

c2h5f

552

CH₃CH₂Cl

Ethyl chloride

c2h5cl

553

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

554

C₂H₅Br

Ethyl bromide

etbr

555

C₂H₅I

Ethyl iodide

c2h5i

556

XeF₂

Xenon difluoride

xef2

557

C₄⁺

Carbon tetramer cation

c4+

558

C₂H₃CCH

1-Buten-3-yne

c2h3cch

559

H₂CCCCH₂

Butatriene

h2cccch2

560

C₄H₆

Cyclobutene

c822355

561

C₄H₆

Methylenecyclopropane

c6142730

562

CH₂CCHCH₃

1,2-Butadiene

butad12

563

CH₂CHCHCH₂

1,3-Butadiene

c106990

564

CH₃CCCH₃

2-Butyne

c503173

565

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

566

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

567

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

568

B(CH₃)₃

trimethylborane

bme3

569

Al(CH₃)₃

trimethyl aluminum

tma

570

C(CH₃)₃

Tert-butyl radical

tbutyl

571

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

572

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

573

CH₃CH(CH₃)CH₃

Isobutane

isobutane

574

SiH(CH₃)₃

trimethylsilane

trimsi

575

C₂N₂⁺

Cyanogen cation

c2n2+

576

P₄

Phosphorus tetramer

577

HCCCN

Cyanoacetylene

hcccn

578

C₃H₃N

acrylonitrile

ch2chcn

579

C₂H₅CN

ethyl cyanide

c2h5cn

580

CH₅N₃

Guanidine

guanidine

581

CH₆N₃⁺

guanidinium

ch6n3+

582

C₃H₇N

Cyclopropylamine

cpram

583

C₃H₇N

Azetidine

azet

584

C₂H₈N₂

Ethylenediamine

ethdiam

585

CH₃NHNHCH₃

dimethyl hydrazine

dmh

586

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

587

N(CH₃)₃

Trimethylamine

trimeam

588

As(CH₃)₃

trimethyl arsine

tmas

589

Li₂O₂

dilithium dioxide

li2o2

590

Na₂O₂

disodium dioxide

na2o2

591

K₂O₂

dipotassium dioxide

k2o2

592

B₂O₂

Diboron dioxide

b2o2

593

CO₃^--

carbonate

co3--

594

NO₃

Nitrogen trioxide

no3

595

SO₃^-

Sulfur trioxide anion

so3-

596

SO₃^--

Sulfate dianion

so3--

597

SO₃⁺

Sulfur trioxide cation

so3+

598

TeO₃

Tellurium trioxide

teo3

599

HCO₃^-

bicarbonate anion

hco3-

600

HNO₃

Nitric acid

hno3

601

HSO₃

Hydroxysulfonyl radical

hso3

602

C₂H₂CO

cyclopropenone

c2h2co

603

HCCCHO

2-propynal

hcccho

604

C₂H₂O₂

Ethanedial

c2h2o2

605

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

606

H₂CO₃

Carbonic acid

h2co3

607

H₂CS₃

thiocarbonic acid

h2cs3

608

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

609

C₂H₃NO

Nitrosoethylene

c2h3no

610

CH₃COO^-

acetate anion

ch3coo-

611

CH₃ONO

Methyl nitrite

ch3ono

612

H₃BO₃

Boric acid

h3bo3

613

H₃CO₃⁺

carbonic acid, protonated

h3co3+

614

C₃H₄O

2-Propyn-1-ol

c107197

615

C₃H₄O

allenol

c9000071

616

C₃H₄O

Cyclopropanone

cpone

617

C₃H₄O

Methylketene

c6004440

618

CH₂CHCHO

Acrolein

c3h4o

619

NH₂CONH₂⁺

Urea cation

urea+

620

NH₂CSNH₂

Thiourea

thiourea

621

C₂H₄O₂

1,3-dioxetane

c2h4o2

622

CH₃COOH

Acetic acid

ch3cooh

623

CH₃OCHO

methyl formate

ch3ocho

624

CHOCH₂OH

hydroxy acetaldehyde

haa

625

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

626

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

627

HCOOHH₂O

Formic acid water dimer

hcoohh2o

628

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

629

CH₃CONH₂

Acetamide

acetamide

630

C₂H₅OO

ethylperoxy radical

c2h5oo

631

C₃H₆O

Propylene oxide

prox

632

CH₃COCH₃

Acetone

acetone

633

C₃H₆S

Thietane

thietane

634

C₃H₆S

Thiirane, methyl-

methiirane

635

C₂H₆O₂

1,2-Ethanediol

ethdiol

636

CH₃OOCH₃

dimethylperoxide

dmp

637

CH₃SOCH₃

Dimethyl sulfoxide

dmso

638

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

639

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

640

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

641

C₃H₇OH

1-Propanol

proh

642

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

643

C₃H₇SH

1-Propanethiol

prsh

644

CH₃CHSHCH₃

2-Propanethiol

isoprsh

645

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

646

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

647

Na₂F₂

Sodium Fluoride Dimer

na2f2

648

Na₂Cl₂

Disodium dichloride

na2cl2

649

C₂F₂

difluoroacetylene

c2f2

650

C₂Cl₂

dichloroacetylene

c2cl2

651

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

652

ClNO₂

Nitryl chloride

clno2

653

BrONO

Bromine nitrite

brono

654

N₂F₂

(Z)-Difluorodiazene

n2f2_z

655

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

656

CF₂O

Carbonic difluoride

f2co

657

COFCl

Carbonic chloride fluoride

cofcl

658

CCl₂O

Phosgene

cl2co

659

COBr₂

Carbonic dibromide

cobr2

660

BF₃^-

Borane, trifluoro- anion

bf3-

661

BClF₂

Chlorodifluoroborane

bclf2

662

AlF₂Cl

Aluminum chloride difluoride

alclf2

663

AlFCl₂

Aluminum dichloride fluoride

alcl2f

664

AlCl₃

Aluminum trichloride

alcl3

665

AlBr₃

Aluminum Bromide

albr3

666

ClO₃

Chlorine trioxide

clo3

667

ClO₃^-

chlorate anion

clo3-

668

BrO₃^-

Bromate anion

bro3-

669

CF₃

Trifluoromethyl radical

cf3

670

CCl₃

Trichloromethyl radical

ccl3

671

CCl₃^-

Trichloromethyl anion

ccl3-

672

CCl₃⁺

Trichloromethyl cation

ccl3+

673

SiCl₃

trichlorosilyl radical

sicl3

674

SiCl₃⁺

trichlorosilyl cation

sicl3+

675

FOOF

Perfluoroperoxide

foof

676

FSSF

Difluorodisulfane

fssf

677

S₂F₂

Thio-thionyl fluoride

s2f2

678

SOCl₂

thionyl chloride

socl2

679

SeOCl₂

selenium oxychloride

seocl2

680

NF₃

Nitrogen trifluoride

nf3

681

NF₃^-

Nitrogen trifluoride anion

nf3-

682

NF₃⁺

Nitrogen trifluoride cation

nf3+

683

PF₃

Phosphorus trifluoride

pf3

684

AsF₃

Arsenic trifluoride

asf3

685

PCl₃

Phosphorus trichloride

pcl3

686

SbF₃

Antimony Trifluoride

sbf3

687

SbCl₃

Antimony Trichloride

sbcl3

688

AsBr₃

Arsenic tribromide

asbr3

689

NI₃

Nitrogen triiodide

ni3

690

PI₃

Phosphorus triiodide

pi3

691

ClSSCl

Disulfur dichloride

s2cl2

692

BrF₃

Bromine trifluoride

brf3

693

IF₃

iodone trifluoride

if3

694

CHF₃

Methane, trifluoro-

chf3

695

CHF₂Cl

difluorochloromethane

chf2cl

696

CHFCl₂

fluorodichloromethane

chfcl2

697

CHCl₃

Chloroform

chcl3

698

SiHCl₃

Trichlorosilane

sihcl3

699

CHBrCl₂

Methane, bromodichloro-

chbrcl2

700

CHF₂I

difluoroiodomethane

chf2i

701

CHFClI

fluorochloroiodomethane

chfcli

702

CHCl₂I

dichloroiodomethane

chcl2i

703

CHClBr₂

Methane, dibromochloro-

chclbr2

704

CHBr₃

bromoform

chbr3

705

CHI₃

Iodoform

chi3

706

C₂H₂F₂

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

c2h2f2e

707

C₂H₂F₂

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

c2h2f2z

708

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

709

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

710

CHClCHCl

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

chclchcle

711

CHClCHCl

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

chclchclz

712

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

713

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

714

CH₃COF

Acetyl fluoride

ch3cof

715

CH₂ClCHO

chloroacetaldehyde

ch2clcho

716

CH₃COCl

Acetyl Chloride

ch3cocl

717

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

718

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

719

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

720

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

721

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

722

CH₂CFCH₃

2-fluoropropene

2fpro

723

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

724

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

725

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

726

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

727

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

728

CH₃CH₂CH₂Br

n-propyl bromide

prbr

729

CH₃CHBrCH₃

i-propyl bromide

iprbr

730

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

731

C₅H₅

cyclopentadienyl radical

c5h5

732

C₅H₅^-

cylopentadienyl anion

c5h5-

733

C₅H₆

1,3-Cyclopentadiene

c542927

734

C₅H₆

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

c78808

735

C₅H₆

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

c2004695

736

C₅H₆

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

c1574409

737

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

738

C₅H₆

Cyclopropylacetylene

c6746947

739

C₅H₇

1,3-pentadienyl radical

pdyl

740

C₅H₇

cyclopentenyl radical

cpyl

741

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

742

C₅H₈

1,2-Pentadiene

c591957

743

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

744

C₅H₈

1,3-Pentadiene, (E)-

c2004708

745

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

746

C₅H₈

1,4-Pentadiene

c591935

747

C₅H₈

1-pentyne

a1pentyne

748

C₅H₈

2,3-Pentadiene

c591968

749

C₅H₈

Cyclobutane, methylene-

c1120565

750

C₅H₈

Cyclopentene

c142290

751

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

752

C₅H₁₀

1-Butene, 2-methyl-

c563462

753

C₅H₁₀

2-Butene, 2-methyl-

c513359

754

C₅H₁₀

2-Pentene, (E)-

c646048

755

C₅H₁₀

2-Pentene, (Z)-

c627203

756

C₅H₁₀

Cyclopentane

c287923

757

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

758

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

759

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

760

C₅H₁₂

Butane, 2-methyl-

buta2

761

C₅H₁₂

Pentane

pentane

762

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

763

Si(CH₃)₄

tetramethylsilane

tms

764

N₂O₃

Dinitrogen trioxide

n2o3

765

C₃H₂N₂

Malononitrile

c3h2n2

766

C₂H₃N₃

1H-1,2,4-Triazole

c288880

767

C₃H₄N₂

1H-Pyrazole

1hpyraz

768

C₄H₅N

(E)-2-Butenenitrile

c627269

769

C₄H₅N

(Z)-2-Butenenitrile

c1190767

770

C₄H₅N

2H-pyrrole

pyrrole2

771

C₄H₅N

3H-pyrrole

pyrrole3

772

C₄H₅N

Cyclopropanecarbonitrile

c5500210

773

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

774

C₃H₆N₂

3-Aminopropionitrile

c151188

775

C₅H₈

Bicyclo[2.1.0]pentane

c185944

776

C₅H₈

Spiropentane

c157404

777

C₄H₉N

Cyclobutylamine

cbam

778

C₄H₉N

Pyrrolidine

pyrrolidine

779

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

780

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

781

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

782

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

783

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

784

C₃O₂⁺

Carbon suboxide cation

c3o2+

785

B₂O₃

diboron trioxide

b2o3

786

CaCO₃

Calcium Carbonate

caco3

787

PO₄^---

phosphate

po4---

788

SO₄^--

sulfate

so4--

789

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

790

CHOCOOH

oxo acetic acid

oaa

791

H₂SO₄

Sulfuric acid

h2so4

792

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

793

CH₃NO₃

Methyl nitrate

ch3no3

794

H₃PO₄

Phosphoric Acid

h3po4

795

C₄H₄O

Furan

furan

796

C₄H₄O⁺

Furan cation

furan+

797

C₄H₄S

Thiophene

furans

798

C₃H₄O₂

β–Propiolactone

beta

799

C₃H₄O₂

2-Propenoic acid

propenoic2

800

C₃H₄O₂

propanedial

801

C₃H₄O₂

propenalol

802

C₂H₄O₃

trioxolane124

triox

803

HOCH₂COOH

Hydroxyacetic acid

hac

804

CH₂CHCONH₂

Acrylamide

c79061

805

CH₅N₃S

Hydrazinecarbothioamide

c79196

806

H₂NCH₂COOH

Glycine

glycine

807

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

808

C₄H₆O

cis-2-butenal

butenal2c

809

C₄H₆O

Cyclobutanone

cbutone

810

C₄H₆O

Furan, 2,3-dihydro-

furan23h

811

C₄H₆O

Furan, 2,5-dihydro-

furan25h

812

CHOCHCHCH₃

2-Butenal

butenal2

813

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

814

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

815

C₂H₆N₂O

Urea, methyl-

c598505

816

C₃H₆O₂

1,3-Dioxolane

dioxolane

817

CH₃CH₂COOH

Propanoic Acid

propanoic

818

CH₃COOCH₃

methyl acetate

aame

819

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

820

C₃H₇NO

dimethylformamide

dmf

821

C₃H₇NO

Propanamide

propanam

822

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

823

C₄H₈O

Cyclobutanol

c2919235

824

C₄H₈O

Furan, tetrahydro-

thf

825

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

826

CH₃COCH₂CH₃

2-Butanone

buta2one

827

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

828

CHOCH₂CH₂CH₃

Butanal

butanal

829

C₃H₈O₂

1,3-Propanediol

c504632

830

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

831

C₃H₈O₂

Methane, dimethoxy-

c109875

832

C₃H₈O₂

Propylene glycol

c57556

833

C₃H₈S₂

1,3-Propanedithiol

c109808

834

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

835

C₄H₁₀O

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

butanol2

836

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

837

C₄H₁₀O

Ethoxy ethane

etoet

838

C₄H₁₀O

Propane, 2-methoxy-

c598538

839

C₄H₁₀O⁺

1-Butanol cation

butanol1+

840

C₂H₅SC₂H₅

Diethyl sulfide

etset

841

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

842

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

843

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

844

FNO₃

Fluorine nitrate

fno3

845

ClONO₂

Chlorine nitrate

clono2

846

TiCl₄

Titanium tetrachloride

ticl4

847

ClO₄^-

perchlorate anion

clo4-

848

BF₄^-

tetrafluoroboron anion

bf4-

849

ClFO₃

Perchloryl fluoride

clfo3

850

SO₂F₂

Sulfuryl fluoride

so2f2

851

SO₂Cl₂

Sulfuryl chloride

so2cl2

852

F₃NO

Nitrogen trifluoride oxide

f3no

853

F₃PO

Phosphoryl fluoride

pf3o

854

Cl₃PO

Phosphoryl chloride

pcl3o

855

CF₄

Carbon tetrafluoride

cf4

856

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

857

SiF₄

Silicon tetrafluoride

sif4

858

CF₂Cl₂

difluorodichloromethane

cf2cl2

859

CFCl₃

Trichloromonofluoromethane

cfcl3

860

GeF₄

Germanium tetrafluoride

gef4

861

CCl₄

Carbon tetrachloride

ccl4

862

CCl₄⁺

Carbon tetrachloride cation

ccl4+

863

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

864

SiCl₄

Silane, tetrachloro-

sicl4

865

CF₃I

trifluoroiodomethane

cf3i

866

CBrCl₃

Methane, bromotrichloro-

cbrcl3

867

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

868

GeCl₄

Germanium Tetrachloride

gecl4

869

CCl₃I

trichloroiodomethane

ccl3i

870

CFClBrI

fluorochlorobromoiodomethane

cfclbri

871

CF₂I₂

difluorodiiodomethane

cf2i2

872

CCl₂I₂

dichlorodiiodomethane

ccl2i2

873

SiBr₄

Silicon tetrabromide

sibr4

874

CBr₃I

tribromoiododmethane

cbr3i

875

GeBr₄

Germanium tetrabromide

gebr4

876

CI₄

tetraiodomethane

ci4

877

SiI₄

silicon tetraiodide

sii4

878

SCl₄

Sulfur tetrachloride

scl4

879

C₂HF₃

Trifluoroethylene

c2hf3

880

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

881

CHClCCl₂

Trichloroethylene

chclccl2

882

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

883

HClO₄

perchloric acid

hclo4

884

HSO₃F

Fluorosulfonic acid

hso3f

885

CHClCCHCl

1,3-dichloroallene

chclcchcl

886

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

887

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

888

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

889

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

890

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

891

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

892

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

893

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

894

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

895

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

896

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

897

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

898

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

899

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

900

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

901

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

902

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

903

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

904

CH₃CClCHCH₃

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

bute2cl2e

905

CH₃CClCHCH₃

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

bute2cl2z

906

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

907

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

908

C₄H₉F

1-fluorobutane

butaf1

909

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

910

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

911

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

912

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

913

XeF₄

Xenon tetrafluoride

xef4

914

C₆H₄

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

c6h4e

915

C₆H₄

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

c6h4z

916

C₆H₄

Benzyne

benzyne

917

C₆H₅

phenyl

918

C₆H₆

2,4-Hexadiyne

hexadiyne

919

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

920

C₆H₆

Benzene

benzene

921

C₆H₆⁺

Benzene cation

c6h6+

922

C₆H₈

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

c821078

923

C₆H₈

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

hexatri135

924

C₆H₈

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

hetr234c

925

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

926

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

927

C₆H₈

3-Methylenecyclopentene

c930267

928

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

929

C₆H₈

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

c30830207

930

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

931

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

932

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

933

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

934

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

935

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

936

C₆H₁₀

1-Hexyne

hexyne1

937

C₆H₁₀

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

hexdi24ee

938

C₆H₁₀

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

hexdi24ez

939

C₆H₁₀

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

hexdi24zz

940

C₆H₁₀

2-Hexyne

c764352

941

C₆H₁₀

cyclohexene

942

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

943

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

944

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

945

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

946

C₆H₁₂

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

dmcb12t

947

C₆H₁₂

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

dmcb13t

948

C₆H₁₂

(E)-2-Hexene

e2hexene

949

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

950

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

951

C₆H₁₂

(Z)-hex-2-ene

z2hexene

952

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

953

C₆H₁₂

3-methylenepentane

c760214

954

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

955

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

956

C₆H₁₂

Cyclohexane

cyclohexane

957

C₆H₁₂

Cyclopentane, methyl-

c96377

958

C₆H₁₂

Ethylcyclobutane

c4806615

959

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

960

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

961

C₆H₁₄

Hexane

hexane

962

C₆H₁₄

Pentane, 2-methyl-

penta2

963

C₆H₁₄

Pentane, 3-methyl-

penta3

964

C₄N₂

2-Butynedinitrile

c4n2

965

C₂H₂N₄

sym-tetrazine

ttz

966

C₃H₃N₃

1,3,5-Triazine

triazine135

967

CH₃N₅

5-Aminotetrazole

c4418615

968

C₄H₄N₂

1,3-Diazine

diazine13

969

C₄H₄N₂

Pyrazine

pyrazine

970

C₄H₄N₂

Pyridazine

pyridazine

971

C₄H₄N₂

Succinonitrile

c110612

972

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

973

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

974

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

975

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

976

C₅H₅N

E-2,4-pentadienenitrile

bdcn

977

C₅H₅N

Pyridine

pyridine

978

B₃N₃H₆

borazine

979

C₆H₆

Fulvene

fulvene

980

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

981

C₅H₇N

(E)-2-Pentenenitrile

c26294984

982

C₅H₇N

(E)-3-Pentenenitrile

c16529661

983

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

984

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

985

C₅H₇N

Cyclobutanecarbonitrile

c4426113

986

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

987

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

988

C₅H₉N

Pentanenitrile

c110598

989

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

990

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

991

C₅H₁₁N

Cyclopentanamine

cypentam

992

C₅H₁₁N

Piperidine

piper

993

C₄H₁₂N₂

1,2-Butanediamine

c4426486

994

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

995

Li₂CO₃

Lithium Carbonate

li2co3

996

C₂O₄^--

oxalate anion

c2o4

997

N₂O₄

Dinitrogen tetroxide

n2o4

998

C₂H₃NO₃

Oxamic acid

oxamic

999

C₄H₄O₂

2(5H)-Furanone

furanone

1000

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1001

C₂H₄N₂O₂

Oxalamide

oxalamide

1002

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1003

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1004

C₂H₄O₄

Formic acid dimer

fadimer

1005

C₄H₅NO

3-Methylisoxazole

isox3m

1006

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1007

C₄H₅NS

4-Methylthiazole

c693958

1008

C₅H₆O

2-methylfuran

furan2m

1009

C₅H₆O

3-Methylfuran

furan3m

1010

C₅H₆S

Thiophene, 2-methyl-

c554143

1011

C₅H₆S

Thiophene, 3-methyl-

c616444

1012

C₄H₆O₂

γ–Butyrolactone

c96480

1013

C₄H₆O₂

2,3-Butanedione

c431038

1014

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1015

C₄H₆O₂

Crotonic Acid

crot

1016

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1017

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1018

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1019

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1020

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1021

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1022

C₄H₆OS

Vinyl sulfoxide

c1115157

1023

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1024

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1025

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1026

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1027

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1028

C₄H₇NO

2-Pyrrolidinone

c616455

1029

C₄H₇NO

Methacrylamide

c79390

1030

C₄H₇NO

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

c1120645

1031

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1032

C₃H₇ONO

Propyl nitrite

prono

1033

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1034

CH₃CH(NH₂)COOH

Alanine

alanine

1035

CH₃NHCH₂COOH

Sarcosine

sarcosine

1036

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1037

NH₂COOC₂H₅

Urethane

urethane

1038

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1039

C₅H₈O

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

c1487156

1040

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1041

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1042

C₄H₈O₂

1,3-Dioxane

dioxan13

1043

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1044

C₄H₈O₂

1,4-Dioxane

dioxan14

1045

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1046

C₄H₈OS

s-Ethyl thioacetate

c625605

1047

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1048

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1049

C₄H₉NO

Butanamide

c541355

1050

C₄H₉NO

Propanamide, 2-methyl-

c563837

1051

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1052

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1053

C₅H₁₀O

2-Pentanone

mpk

1054

C₅H₁₀O

Cyclopentanol

c96413

1055

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1056

C₅H₁₀O

Pentanal

pal

1057

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1058

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1059

C₅H₁₀S

Cyclopentanethiol

c1679078

1060

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1061

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1062

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1063

C₄H₁₀O₂

1,3-Butanediol

budiol13

1064

C₄H₁₀O₂

1,4-Butanediol

budiol14

1065

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1066

C₄H₁₀OS

Diethyl sulfoxide

c70291

1067

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1068

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1069

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1070

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1071

C₅H₁₂O

1-Pentanol

pentanol1

1072

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1073

C₅H₁₂O

2-Pentanol

peol2

1074

C₅H₁₂O

3-Pentanol

pentan3ol

1075

C₅H₁₂O

Butane, 1-methoxy-

meobu

1076

C₅H₁₂O

Propane, 1-ethoxy-

proet

1077

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1078

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1079

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1080

C₅H₁₂S

1-Pentanethiol

c110667

1081

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1082

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1083

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1084

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1085

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1086

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1087

C₅H₁₂S

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

c6163640

1088

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1089

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1090

B₂F₄

Diboron tetrafluoride

b2f4

1091

B₂Cl₄

Diboron tetrachloride

b2cl4

1092

C₂F₄

Tetrafluoroethylene

c2f4

1093

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1094

C₂FCl₃

fluorotrichloroethene

c2fcl3

1095

C₂Cl₄

Tetrachloroethylene

c2cl4

1096

PF₅

Phosphorus pentafluoride

pf5

1097

AsF₅

Arsenic pentafluoride

asf5

1098

PCl₅

Phosphorus pentachloride

pcl5

1099

SbCl₅

Antimony pentachloride

sbcl5

1100

BrF₅

bromine pentafluoride

brf5

1101

ClF₅

chlorinepentafluoride

clf5

1102

IF₅

pentafluoroiodine

if5

1103

CF₃CHO

trifluoroacetaldehyde

cf3cho

1104

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1105

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1106

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1107

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1108

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1109

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1110

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1111

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1112

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1113

C₄H₈Cl₂

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

c2211678

1114

C₄H₈Cl₂

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

c4028562

1115

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1116

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1117

C₆H₅CH₂

benzyl radical

benzyl

1118

C₆H₅CH₃

toluene

1119

C₇H₈

cycloheptatriene

cht

1120

C₇H₈

Norbornadiene

norbor

1121

C₇H₈

Quadricyclane

qucy

1122

C₇H₁₂

Norbornane

nor

1123

C₇H₁₄

cycloheptane

c7h14

1124

C₇H₁₆

2-methylhexane

2mhex

1125

C₇H₁₆

3-methylhexane

hex3m

1126

C₇H₁₆

heptane

1127

CH(CN)₃

tricyanomethane

mecn3

1128

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1129

C₆H₇N

2-Methylpyridine

1130

C₆H₅NH₂

aniline

1131

C₆H₁₃N

2-Methylpiperidine

pip2m

1132

C₆H₁₃N

cyclohexanamine

cham

1133

C₆H₁₅N

triethylamine

tea

1134

N₂O₅

Dinitrogen pentoxide

n2o5

1135

C₄H₂O₃

Maleic Anhydride

malan

1136

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1137

C₅H₄O₂

furfural

1138

C₆H₅O

phenoxy radical

phenoxy

1139

C₅H₅NO

2(1H)-Pyridinone

c72762006

1140

C₅H₅NO

2(3H)-Pyridinone

c9000048

1141

C₅H₅NO

2(5H)-Pyridinone

c9000037

1142

C₅H₅NO

2-Pyridinol

c109104

1143

C₅H₅NO

3(2H)-Pyridinone

c9000004

1144

C₅H₅NO

3(4H)-Pyridinone

c9000026

1145

C₅H₅NO

3(6H)-Pyridinone

c9000015

1146

C₅H₅NO

3-Pyridinol

c109002

1147

C₅H₅NO

4(1H)-Pryidinone

c9000060

1148

C₅H₅NO

4(3H)-Pryidinone

c9000059

1149

C₅H₅NO

4-Pyridinol

c626642

1150

C₆H₅OH

phenol

1151

C₆H₆O

2,4-Cyclohexadienone

c24599573

1152

C₆H₅SH

Benzenethiol

phsh

1153

C₅H₈O₂

Acetylacetone

acac

1154

C₄H₈O₂S

Sulfolane

sulfolane

1155

CH(C₂H₃)₃

trivinyl methane

tvm

1156

C₆H₁₀O

cyclohexanone

chexo

1157

C₆H₁₂O

hexanal

c6h12o

1158

C₃H₇OC₃H₇

di-n-propyl ether

propr

1159

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1160

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1161

CF₃CHCl₂

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

cf3chcl2

1162

CHCl₂CClF₂

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

chcl2cclf2

1163

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1164

C₆H₅F

Fluorobenzene

bzf

1165

C₆H₅Cl

chlorobenzene

bzcl

1166

C₆H₅Br

bromobenzene

bzbr

1167

C₆H₅CCH

phenylacetylene

phac

1168

C₈H₆

benzocyclobutadiene

bcbd

1169

C₈H₆

Pentalene

pentalene

1170

C₆H₅CHCH₂

Styrene

styrene

1171

C₈H₈

cubane

1172

C₈H₈

cyclooctatetraene

cot

1173

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1174

CH₃C₆H₄CH₃

meta-xylene

mxylene

1175

CH₃C₆H₄CH₃

paraxylene

pxylene

1176

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1177

C₈H₁₆

cyclooctane

cyclooct

1178

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1179

C₈H₁₈

Octane

c8h18

1180

C₆H₅CN

phenyl cyanide

phcn

1181

C₆H₁₂N₂

Triethylenediamine

ted

1182

C₄O₄^--

squarate dianion

c4o4--

1183

S₈

Octasulfur

1184

C₆H₄O₂

parabenzoquinone

pbq

1185

C₄H₄N₂O₂

Uracil

uracil

1186

C₆H₅CHO

benzaldehyde

benzal

1187

C₆H₅OCH₃

Anisole

anisole

1188

C₅H₉NO₂

Proline

proline

1189

C₆H₁₂O₂

Methyl pivalate

c598981

1190

C₆H₁₂O₂

Hexanoic acid

hexa

1191

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1192

CF₂ClCF₂Cl

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

cf2clcf2cl

1193

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1194

CF₂ClCFCl₂

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

cf2clcfcl2

1195

CF₃CCl₃

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

cf3ccl3

1196

C₂F₆

hexafluoroethane

c2f6

1197

C₂Cl₆

hexachloroethane

c2cl6

1198

IF₇

Iodine heptafluoride

if7

1199

C₆H₄F₂

metadifluorobenzene

mdfb

1200

C₆H₄F₂

orthodifluorobenzene

odfb

1201

C₆H₄F₂

1,4-difluorobenzene

pdfb

1202

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1203

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1204

C₉H₈

Indene

indene

1205

C₉H₁₂

n-propyl benzene

prbz

1206

C₅H₄N₄

purine

1207

C₈H₇N

Indole

indole

1208

C₆H₅NO₂

Nitrobenzene

c6h5no2

1209

C₆H₅COOH

benzoic acid

benzo

1210

CH₃COC₆H₅

acetophenone

acph

1211

C₃Cl₃N₃

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

c3cl3n3

1212

C₈H₁₈O

1-Octanol

octanol

1213

C₁₀H₁₆

adamantane

1214

C₆N₄

Tetracyanoethylene

tcne

1215

C₁₀H₂₂

Decane

decane

1216

C₄F₆

perfluorobutadiene

c4f6

1217

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1218

C₃F₈

perfluoropropane

c3f8

1219

Fe(CO)₅

Iron pentacarbonyl

ipc

1220

Fe(C₅H₅)₂

ferrocene

fecp2

1221

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1222

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1223

C₁₂H₈

Acenaphthylene

acenaph

1224

C₁₂H₁₀

biphenyl

1225

C₁₂H₁₀

Heptalene

heptalene

1226

C₆H₁₂O₆

Inositol

inositol

1227

C₆F₆

hexafluorobenzene

c6f6

1228

S₂F₁₀

disulphur decafluoride

s2f10

1229

C₁₃H₁₀

Fluorene

fluorene

1230

C₁₄H₁₀

Anthracene

anth

1231

C₁₄H₁₀

Phenanthrene

phenanthrene

1232

C₁₂H₁₀N₂

azobenzene

1233

C₁₆H₁₀

Pyrene

pyrene

1234

C₁₈H₁₂

Tetracene

tetracene

1235

C₁₉H₁₆

Triphenylmethane

tpm

1236

C₂₄H₁₂

Coronene

coronene

1237

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