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=FULL /cc-pVTZ

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	C_∞v
18	NaH	sodium hydride	¹Σ	C_∞v
19	NaH⁺	sodium hydride cation	²Σ	C_∞v
20	Be	Beryllium atom	¹S	K_h
21	Be⁺	Beryllium atom cation	²S	K_h
22	Mg	Magnesium atom	¹S	K_h
23	Mg⁺	Magnesium atom cation	²S	K_h
24	BeH	beryllium monohydride	²Σ	C_∞v
25	MgH	magnesium monohydride	²Σ	C_∞v
26	CaH	Calcium monohydride	²Σ	C_∞v
27	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
28	TiH	Titanium monohydride	⁴Φ	C_∞v
29	ZnH⁺	Zinc, protonated
30	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
31	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
32	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
33	BeH₂⁺	Beryllium dihydride cation
34	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
35	B	Boron atom	²P	K_h
36	B	Boron atom	⁴P	K_h
37	B⁺	Boron atom cation	¹S	K_h
38	Al	Aluminum atom	²P	K_h
39	Al^-	Aluminum atom anion	³P	K_h
40	Al⁺	Aluminum atom cation	¹S	K_h
41	Sc	Scandium atom	²D	K_h
42	Sc⁺	Scandium cation	³D	K_h
43	Ga	Gallium atom	²P
44	Ga^-	Gallium atom anion	³P	O_h
45	Ga⁺	Gallium atom cation	¹S
46	BH	Boron monohydride	¹Σ	C_∞v
47	BH	Boron monohydride	³Π	C_∞v
48	BH^-	boron monohydride anion	⁴Σ	C_∞v
49	ScH	Scandium monohydride	¹Σ	C_∞v
50	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
51	GaH	Gallium monohydride	¹Σ	C_∞v
52	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
53	BH₂^-	boron dihydride anion	³B₁	C_2v
54	BH₂^-	boron dihydride anion	¹A₁	C_2v
55	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
56	BH₃	boron trihydride	¹A₁^'	D_3h
57	BH₃⁺	boron trihydride cation	²B₂	C_2v
58	BH₃⁺	boron trihydride cation		C_2v
59	AlH₃	aluminum trihydride	¹A₁^'	D_3h
60	AlH₃^-	aluminum trihydride anion		C_3v
61	ScH₃	Scandium trihydride	¹A₁^'	D_3h
62	ScH₃	Scandium trihydride	¹A₁	C_3v
63	GaH₃	Gallium trihydride	¹A₁^'	D_3h
64	BH₄	borohydride	²B₂	C_2v
65	BH₄^-	borohydride anion	¹A₁	T_d
66	C	Carbon atom	³P₀	K_h
67	C	Carbon atom	³P₁	K_h
68	C^-	Carbon atom anion	²D	K_h
69	C⁺	Carbon atom cation	²P	K_h
70	Si	Silicon atom	³P	K_h
71	Si	Silicon atom	¹S	K_h
72	Si^-	Silicon atom anion	⁴S	K_h
73	Si⁺	Silicon atom cation	²P	K_h
74	Ge^-	Germanium anion	⁴S	K_h
75	Ge⁺	Germanium cation	²P	K_h
76	SiH	Silylidyne	²Π	C_∞v
77	SiH^-	silicon monohydride anion	³Σ	C_∞v
78	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
79	GeH	germylidene	²Π	C_∞v
80	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
81	CH₂	Methylene	³B₁	C_2v
82	CH₂	Methylene	³Σ_G	D_∞h
83	CH₂	Methylene	¹A₁	C_2v
84	CH₂^-	methylene anion	²B₁	C_2v
85	CH₂⁺	methylene cation	²A₁	C_2v
86	CH₂⁺	methylene cation	²Π	D_∞h
87	SiH₂	silicon dihydride	³B₁	C_2v
88	GeH₂	germylene	¹A₁	C_2v
89	GeH₂^-	germylene anion	²B₁	C_2v
90	CH₃	Methyl radical	²A₁	D_3h
91	CH₃^-	methyl anion	¹A₁	C_3v
92	CH₃⁺	methyl cation	¹A₁^'	D_3h
93	SiH₃	Silyl radical	²A₁	C_3v
94	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
95	GeH₃⁺	germyl cation	¹A₁^'	D_3h
96	CD₄	methane-d4	¹A₁	T_d
97	CH₂D₂	methane-d2	¹A₁	C_2v
98	CH₃D	methane-d	¹A₁	C_3v
99	CH₄	Methane	¹A₁	T_d
100	CH₄^-	Methane anion	²A₁	T_d
101	CH₄^-	Methane anion	²A₁	C_3v
102	CHD₃	methane-d3	¹A₁	C_3v
103	SiH₂D₂	silane-d2
104	SiH₄	Silane	¹A₁	T_d
105	GeH₄	Germane	¹A₁	T_d
106	SiH₅⁺	Silane, protonated
107	N	Nitrogen atom	⁴S	K_h
108	N	Nitrogen atom	²D	K_h
109	N⁺	Nitrogen atom cation	³P	K_h
110	P	Phosphorus atom	⁴S	K_h
111	V	Vanadium atom	⁴F	K_h
112	V⁺	Vanadium atom cation	⁵D	K_h
113	As	Arsenic atomic	⁴S	K_h
114	As^-	Arsenic anion	³P	K_h
115	As⁺	Arsenic cation	³P	K_h
116	PH	phosphorus monohydride	³Σ^-	C_∞v
117	AsH	Arsenic monohydride	¹Σ	C_∞v
118	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
119	NH₂	Amino radical	²B₁	C_2v
120	NH₂⁺	Amino cation	³B₁	C_2v
121	NH₂⁺	Amino cation	¹A₁	C_2v
122	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
123	NH₃	Ammonia	¹A₁	C_3v
124	NH₃^-	Ammonia anion	²A₁	C_3v
125	NH₃⁺	ammonia cation	²A₂^"	D_3h
126	PH₃	Phosphine	¹A₁	C_3v
127	PH₃⁺	Phosphine cation	²A₁	C_3v
128	AsH₃	Arsine	¹A₁	C_3v
129	NH₄	Ammonium radical
130	NH₄⁺	ammonium cation	¹A₁	T_d
131	PH₄	Phosphoranyl radical
132	PH₄⁺	phosphonium cation
133	O	Oxygen atom	³S	K_h
134	O⁺	Oxygen atom cation	⁴S	K_h
135	S	Sulfur atom	³P	K_h
136	S	Sulfur atom
137	S^-	Sulfur atom anion	²P	K_h
138	S⁺	Sulfur atom cation	⁴S	K_h
139	Se	Selenium atom	³P	K_h
140	Se^-	Selenium atom anion	²P	K_h
141	Se⁺	Selenium atom cation	⁴S	K_h
142	OH	Hydroxyl radical	²Π	C_∞v
143	OH^-	hydroxide anion	¹Σ	C_∞v
144	OH⁺	hydoxyl cation	³Σ	C_∞v
145	HS	Mercapto radical	²Π	C_∞v
146	HS^-	mercapto anion	¹Σ	C_∞v
147	HS⁺	sulfur monohydride cation	³Σ	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	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
200	Be₂	Beryllium diatomic	³Π_g	D_∞h
201	BeMg	Beryllium Magnesium	¹Σ	C_∞v
202	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
203	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
204	LiB	Lithium boride	³Π	C_∞v
205	LiAl	Lithium Aluminum
206	NaAl	Sodium aluminum	¹Σ	C_∞v
207	BeB	Beryllium monoboride	²Π	C_∞v
208	B₂	Boron diatomic	³Σ_g	D_∞h
209	B₂	Boron diatomic	¹Σ_g	D_∞h
210	B₂	Boron diatomic	⁵Σ_u	D_∞h
211	B₂⁺	Boron diatomic cation	²Π	D_∞h
212	BAl	Boron Aluminum	³Σ	C_∞v
213	BGa	Boron Gallium	³Σ	C_∞v
214	AlGa	Aluminum Gallium	³Σ	C_∞v
215	AlGa	Aluminum Gallium	¹Σ	C_∞v
216	Ga₂	Gallium diatomic	³P_iu
217	HBBH	Diborane(2)	³Σ_G	D_∞h
218	LiBH₄	Lithium borohydride	¹A₁	C_3v
219	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
220	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
221	B₂H₆	Diborane	¹A_g	D_2h
222	B₂H₆⁺	Diborane cation
223	Al₂H₆	dialane	¹A_G	D_2h
224	Ga₂H₆	digallane	¹A_G	D_2h
225	LiC	Lithium Carbide	⁴Σ	C_∞v
226	BeC	Beryllium Carbide	³Σ^-	C_∞v
227	BeC	Beryllium Carbide
228	CaC	Calcium monocarbide
229	BC	boron monocarbide	⁴Σ^-	C_∞v
230	AlC	Aluminum carbide	⁴Σ	C_∞v
231	BSi	Boron silicide	⁴Σ	C_∞v
232	BSi	Boron silicide	²Σ	C_∞v
233	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
234	C₂	Carbon diatomic	³Σ_g^-
235	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
236	SiC	silicon monocarbide	³Σ	C_∞v
237	SiC	silicon monocarbide	¹Σ	C_∞v
238	SiGe	Silicon Germanium
239	C₂H	Ethynyl radical	²Σ	C_∞v
240	C₂H^-	Ethynyl anion	¹Σ	C_∞v
241	C₂H₂	Acetylene	¹Σ_g	D_∞h
242	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
243	C₂H₂⁺	acetylene cation
244	CCH₂	vinylidene	³B₂	C_2v
245	H₂CC^-	vinylidene anion
246	HCCH^-	acetylene anion
247	HCCH^-	acetylene anion
248	CH₃Li	methyl lithium	¹A₁	C_3v
249	CH₂BH	methyleneborane	¹A₁	C_2v
250	C₂H₃	vinyl	²A^'	C_s
251	C₂H₃^-	vinyl anion	¹A^'	C_s
252	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
253	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
254	C₂H₄	Ethylene	¹A_g	D_2h
255	C₂H₄^-	Ethylene anion	²A_g	C_2h
256	C₂H₄⁺	Ethylene cation	²B₃	D₂
257	Si₂H₄	Disilene
258	CH₃BH₂	methylborane	¹A^'	C_s
259	C₂H₅	Ethyl radical	²A^'	C_s
260	C₂H₅^-	Ethyl anion	¹A^'	C_s
261	C₂H₆	Ethane	¹A_1g	D_3d
262	C₂H₆	Ethane	¹A₁^'	D_3h
263	Si₂H₆	disilane	¹E_u	D_3d
264	LiP	Lithium monophosphide
265	LiP	Lithium monophosphide
266	BeN	Beryllium mononitride	⁴Σ	C_∞v
267	BeN	Beryllium mononitride	²Π	C_∞v
268	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
269	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
270	MgN	Magnesium Nitride
271	MgN	Magnesium Nitride
272	BP	Boron monophosphide	³Π	C_∞v
273	BP	Boron monophosphide	¹Σ	C_∞v
274	AlP	Aluminum monophosphide	³Σ	C_∞v
275	AlP	Aluminum monophosphide	³Π	C_∞v
276	AlP	Aluminum monophosphide	¹Σ	C_∞v
277	GaN	Gallium mononitride	³Π	C_∞v
278	GaN	Gallium mononitride	¹Σ	C_∞v
279	GaP	Gallium monophosphide	³Σ	C_∞v
280	GaP	Gallium monophosphide	¹Σ	C_∞v
281	GaAs	Gallium arsenide	³Π
282	GaAs	Gallium arsenide	¹Σ
283	BN	boron nitride	³Π	C_∞v
284	BN	boron nitride	¹Σ	C_∞v
285	CN	Cyano radical	²Σ	C_∞v
286	CN^-	cyanide anion	¹Σ	C_∞v
287	SiP	Silicon monophosphide	²Π	C_∞v
288	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
289	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
290	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
291	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
292	AsN	Arsenic mononitride	¹Σ	C_∞v
293	AsP	Arsenic monophosphide	¹Σ	C_∞v
294	HCN	Hydrogen cyanide	¹Σ	C_∞v
295	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
296	HNC⁺	hydrogen isocyanide cation
297	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
298	LiNH₂	lithium amide
299	HBNH	Boranimine	¹Σ	C_∞v
300	CNH₂	Aminomethylidyne radical	²B₂	C_2v
301	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
302	HCNH	methyleneazane	²A^'	CS cis
303	HCNH	methyleneazane	²A^'	CS trans
304	N₂H₂	(E)-diazene	¹A_g	C_2h
305	N₂H₂	(Z)-Diazene	¹A₁	C_2v
306	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
307	CH₂NH	Methanimine	¹A^'	C_s
308	CH₂NH⁺	Methanimine cation
309	CHNH₂	aminomethylene
310	CHNH₂⁺	Aminocarbene cation
311	CH₂PH	Phosphaethene	¹A^'	C_s
312	BH₂NH₂	Boranamine
313	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
314	N₂H₄	Hydrazine	¹A	C₂
315	N₂H₄⁺	hydrazine cation	²A_G	C_2h
316	CH₃NH₂	methyl amine	¹A^'	C_s
317	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
318	SiH₃NH₂	Silane, amino
319	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
320	BH₃PH₃	borane phosphine
321	BH₃NH₃	borane ammonia	¹A₁	C_3v
322	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
323	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
324	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
325	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
326	N₂H₇⁺	ammonia ammonium dimer
327	LiO	lithium oxide	²Σ	C_∞v
328	LiS	Lithium monosulfide	²Π	C_∞v
329	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
330	NaO	sodium monoxide	²Σ	C_∞v
331	NaS	Sodium sulfide	²Π	C_∞v
332	BeO	beryllium oxide	¹Σ	C_∞v
333	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
334	CaO	Calcium monoxide	¹Σ	C_∞v
335	CaS	Calcium sulfide	¹Σ	C_∞v
336	BO	boron monoxide	²Σ	C_∞v
337	ScO	Scandium monoxide	²Σ	C_∞v
338	GaO	Gallium monoxide	²Σ	C_∞v
339	CO	Carbon monoxide	¹Σ	C_∞v
340	CO^-	carbon monoxide anion	²Π	C_∞v
341	CO⁺	carbon monoxide cation	²Σ	C_∞v
342	TiO	Titanium monoxide	³Δ	C_∞v
343	GeO	Germanium monoxide	¹Σ	C_∞v
344	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
345	GeS	Germanium monosulfide	¹Σ	C_∞v
346	SiSe	Silicon Monoselenide
347	SiSe⁺	Silicon Monoselenide cation
348	NO	Nitric oxide	²Π	C_∞v
349	NO^-	nitric oxide anion	³Σ	C_∞v
350	NO⁺	nitric oxide cation	¹Σ	C_∞v
351	NS	Mononitrogen monosulfide	²Π	C_∞v
352	NS^-	nitrogen sulfide anion	³Σ	C_∞v
353	PO	Phosphorus monoxide	²Π	C_∞v
354	PS	phosphorus sulfide	²Σ	C_∞v
355	VO	Vanadium monoxide	⁴Σ^-
356	NSe	Nitrogen monoselenide	²Π	C_∞v
357	AsS	Arsenic monosulfide	²Π	C_∞v
358	PSe	Phosphorus monoselenide	²Π	C_∞v
359	AsSe	Arsenic monoselenide	²Π	C_∞v
360	O₂	Oxygen diatomic	³Σ_g	D_∞h
361	O₂	Oxygen diatomic	¹Δ_g	D_∞h
362	O₂^-	oxygen diatomic anion	²Π	D_∞h
363	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
364	SO	Sulfur monoxide	³Σ	C_∞v
365	SO⁺	sulfur monoxide cation	²Π	C_∞v
366	S₂	Sulfur diatomic	³Σ_g	D_∞h
367	SeO	Selenium monoxide	³Σ	C_∞v
368	LiOH	lithium hydroxide	¹Σ	C_∞v
369	BeOH	beryllium monohydroxide	²A^'	C_s
370	BeOH	beryllium monohydroxide	²Σ	C_∞v
371	HBO	Boron hydride oxide	¹Σ	C_∞v
372	COH	Hydroxymethylidyne
373	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
374	HCO^-	formyl anion	¹A^'	C_s
375	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
376	NOH	Hydroxyimidogen	³A^"	C_s
377	NOH⁺	O-protonated nitric oxide	²A^'	C_s
378	HO₂	Hydroperoxy radical	²A^"	C_s
379	HO₂⁺	Hydroperoxy cation	³A^"	C_s
380	HSO⁺	Sulfur Monoxide, S-protonated
381	SOH	Sulfur Hydroxide
382	SOH⁺	Sulfur Monoxide, protonated
383	HS₂	Thiosulfeno radical	²A^"	C_s
384	H₂CO	Formaldehyde	¹A₁	C_2v
385	H₂CO^-	formaldehyde anion	²A^'	C_s
386	H₂CO^-	formaldehyde anion
387	H₂CO⁺	formaldehyde cation	²B₂	C_2v
388	HOCH	hydroxycarbene	¹A^'	CS trans
389	HOCH	hydroxycarbene	¹A^'	CS cis
390	H₂CS	Thioformaldehyde	¹A₁	C_2v
391	H₂CS^-	thioformaldehyde anion
392	H₂CS^-	thioformaldehyde anion
393	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
394	H₂NO	nitroxide	²B₁	C_2v
395	H₂NO	nitroxide	²A^'	C_s
396	H₂O₂	Hydrogen peroxide	¹A	C₂
397	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
398	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
399	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
400	H₂OO	water oxide
401	HOSH	hydrogen thioperoxide
402	H₂S₂	Disulfane	¹A	C₂
403	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
404	CH₂OH	Hydroxymethyl radical	²A	C₁
405	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
406	CH₃O^-	methoxy anion	¹A₁	C_3v
407	CH₃O⁺	Methoxy cation	³A₁	C_3v
408	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
409	NH₂OH	hydroxylamine	¹A^'	C_s
410	NH₂OH⁺	Hydroxylamine cation
411	NH₃O	Ammonia Oxide	¹A₁	C_3v
412	H₂POH	Phosphinous acid	¹A₁^'	CS trans
413	H₂POH	Phosphinous acid	¹A₁^'	CS cis
414	H₃PO	Phosphine oxide	¹A₁	C_3v
415	NH₂SH	Thiohydroxylamine
416	NH₂SH	Thiohydroxylamine
417	NH₃S	sulfidoazane
418	CH₃OH	Methyl alcohol	¹A^'	C_s
419	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
420	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
421	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
422	CH₃OH⁺	Methyl alcohol cation	²A	C₁
423	CH₃SH	Methanethiol	¹A^'	C_s
424	CH₃SH⁺	Methanethiol cation	²A^"	C_s
425	SiH₃OH	silanol
426	NH₂OH₂⁺	protonated hydroxylamine
427	NH₃OH⁺	N-protonated hydroxylamine
428	H₂OH₂O	water dimer	¹A^'	C_s
429	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
430	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
431	LiF	lithium fluoride	¹Σ	C_∞v
432	LiCl	lithium chloride	¹Σ	C_∞v
433	NaF	sodium fluoride	¹Σ	C_∞v
434	NaF⁺	sodium fluoride cation	²Σ	C_∞v
435	NaCl	Sodium Chloride	¹Σ	C_∞v
436	LiBr	Lithium Bromide	¹Σ	C_∞v
437	LiF⁺	lithium fluoride cation	²Π	C_∞v
438	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
439	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
440	TiCl	Titanium Monochloride	⁴Σ	C_∞v
441	ZnF	Zinc monofluoride	²Σ	C_∞v
442	CaBr	Calcium monobromide
443	BF	Boron monofluoride	¹Σ	C_∞v
444	AlCl	Aluminum monochloride	¹Σ	C_∞v
445	ScF	Scandium monofluoride	¹Σ	C_∞v
446	BBr	Boron monobromide	¹Σ	C_∞v
447	GaF	Gallium monofluoride	¹Σ	C_∞v
448	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
449	AlBr	Aluminum monobromide
450	GaCl	Gallium monochloride	¹Σ_G	C_∞v
451	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
452	CF	Fluoromethylidyne	²Π	C_∞v
453	SiF	silicon monofluoride	²Π	C_∞v
454	SiF^-	silicon monofluoride anion	³Σ	C_∞v
455	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
456	CBr	Carbon monobromide	²Π	C_∞v
457	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
458	GeCl⁺	Germanium monochloride cation
459	SiBr	Silicon monobromide	²Π	C_∞v
460	SiBr⁺	Silicon monobromide cation
461	NCl	nitrogen monochloride	³Σ	C_∞v
462	AsF	Arsenic monofluoride	³Σ	C_∞v
463	AsF	Arsenic monofluoride	¹Δ	C_∞v
464	NBr	nitrogen monobromide	³Σ^-	C_∞v
465	AsCl	Arsenic monochloride	³Σ	C_∞v
466	PBr	Phosphorus monobromide
467	FO	Oxygen monofluoride	²Π	C_∞v
468	SF	Monosulfur monofluoride	²Π	C_∞v
469	SCl	sulfur monochloride	²Π	C_∞v
470	BrO	Bromine monoxide	²Π	C_∞v
471	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
472	SeF	Selenium monofluoride	²Π	C_∞v
473	SeCl	Selenium monochloride	²Π	C_∞v
474	BrCl	Bromine monochloride	¹Σ	C_∞v
475	F₂	Fluorine diatomic	¹Σ_g	D_∞h
476	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
477	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
478	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
479	ClF⁺	clorine monofluoride cation	²Π	C_∞v
480	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
481	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
482	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
483	BrF	Bromine monofluoride	¹Σ	C_∞v
484	Br₂	Bromine diatomic	¹Σ_g	D_∞h
485	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
486	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
487	HCF	Fluoromethylene	¹A^'	C_s
488	HCF	Fluoromethylene	³A^"	C_s
489	HCCl	Chloromethylene	¹A^'	C_s
490	HCCl	Chloromethylene	³A^"	C_s
491	HOCl	hypochlorous acid	¹A^'	C_s
492	HOCl⁺	hypochlorous acid cation
493	HOBr	Hypobromous acid	¹A^'	C_s
494	HOBr⁺	Hypobromous acid cation	²A^"	C_s
495	F₂H⁺	Fluorine, protonated	¹A^'	C_s
496	ClFH⁺	Chlorine fluoride, F-protonated
497	FClH⁺	Chlorine fluoride, Cl-protonated
498	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
499	CH₂Br	bromomethyl radical
500	CH₂F	fluoromethyl radical	²A	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

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

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

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

100

CH₄^-

Methane anion

²A₁

T_d

101

CH₄^-

Methane anion

²A₁

C_3v

102

CHD₃

methane-d3

¹A₁

C_3v

103

SiH₂D₂

silane-d2

104

SiH₄

Silane

¹A₁

T_d

105

GeH₄

Germane

¹A₁

T_d

106

SiH₅⁺

Silane, protonated

107

Nitrogen atom

⁴S

K_h

108

Nitrogen atom

²D

K_h

109

N⁺

Nitrogen atom cation

³P

K_h

110

Phosphorus atom

⁴S

K_h

111

Vanadium atom

⁴F

K_h

112

V⁺

Vanadium atom cation

⁵D

K_h

113

Arsenic atomic

⁴S

K_h

114

As^-

Arsenic anion

³P

K_h

115

As⁺

Arsenic cation

³P

K_h

116

phosphorus monohydride

³Σ^-

C_∞v

117

AsH

Arsenic monohydride

¹Σ

C_∞v

118

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

119

NH₂

Amino radical

²B₁

C_2v

120

NH₂⁺

Amino cation

³B₁

C_2v

121

NH₂⁺

Amino cation

¹A₁

C_2v

122

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

123

NH₃

Ammonia

¹A₁

C_3v

124

NH₃^-

Ammonia anion

²A₁

C_3v

125

NH₃⁺

ammonia cation

²A₂^"

D_3h

126

PH₃

Phosphine

¹A₁

C_3v

127

PH₃⁺

Phosphine cation

²A₁

C_3v

128

AsH₃

Arsine

¹A₁

C_3v

129

NH₄

Ammonium radical

130

NH₄⁺

ammonium cation

¹A₁

T_d

131

PH₄

Phosphoranyl radical

132

PH₄⁺

phosphonium cation

133

Oxygen atom

³S

K_h

134

O⁺

Oxygen atom cation

⁴S

K_h

135

Sulfur atom

³P

K_h

136

Sulfur atom

137

S^-

Sulfur atom anion

²P

K_h

138

S⁺

Sulfur atom cation

⁴S

K_h

139

Selenium atom

³P

K_h

140

Se^-

Selenium atom anion

²P

K_h

141

Se⁺

Selenium atom cation

⁴S

K_h

142

Hydroxyl radical

²Π

C_∞v

143

OH^-

hydroxide anion

¹Σ

C_∞v

144

OH⁺

hydoxyl cation

³Σ

C_∞v

145

Mercapto radical

²Π

C_∞v

146

HS^-

mercapto anion

¹Σ

C_∞v

147

HS⁺

sulfur monohydride cation

³Σ

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

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

200

Be₂

Beryllium diatomic

³Π_g

D_∞h

201

BeMg

Beryllium Magnesium

¹Σ

C_∞v

202

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

203

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

204

LiB

Lithium boride

³Π

C_∞v

205

LiAl

Lithium Aluminum

206

NaAl

Sodium aluminum

¹Σ

C_∞v

207

BeB

Beryllium monoboride

²Π

C_∞v

208

B₂

Boron diatomic

³Σ_g

D_∞h

209

B₂

Boron diatomic

¹Σ_g

D_∞h

210

B₂

Boron diatomic

⁵Σ_u

D_∞h

211

B₂⁺

Boron diatomic cation

²Π

D_∞h

212

BAl

Boron Aluminum

³Σ

C_∞v

213

BGa

Boron Gallium

³Σ

C_∞v

214

AlGa

Aluminum Gallium

³Σ

C_∞v

215

AlGa

Aluminum Gallium

¹Σ

C_∞v

216

Ga₂

Gallium diatomic

³P_iu

217

HBBH

Diborane(2)

³Σ_G

D_∞h

218

LiBH₄

Lithium borohydride

¹A₁

C_3v

219

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

220

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

221

B₂H₆

Diborane

¹A_g

D_2h

222

B₂H₆⁺

Diborane cation

223

Al₂H₆

dialane

¹A_G

D_2h

224

Ga₂H₆

digallane

¹A_G

D_2h

225

LiC

Lithium Carbide

⁴Σ

C_∞v

226

BeC

Beryllium Carbide

³Σ^-

C_∞v

227

BeC

Beryllium Carbide

228

CaC

Calcium monocarbide

229

boron monocarbide

⁴Σ^-

C_∞v

230

AlC

Aluminum carbide

⁴Σ

C_∞v

231

BSi

Boron silicide

⁴Σ

C_∞v

232

BSi

Boron silicide

²Σ

C_∞v

233

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

234

C₂

Carbon diatomic

³Σ_g^-

235

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

236

SiC

silicon monocarbide

³Σ

C_∞v

237

SiC

silicon monocarbide

¹Σ

C_∞v

238

SiGe

Silicon Germanium

239

C₂H

Ethynyl radical

²Σ

C_∞v

240

C₂H^-

Ethynyl anion

¹Σ

C_∞v

241

C₂H₂

Acetylene

¹Σ_g

D_∞h

242

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

243

C₂H₂⁺

acetylene cation

244

CCH₂

vinylidene

³B₂

C_2v

245

H₂CC^-

vinylidene anion

246

HCCH^-

acetylene anion

247

HCCH^-

acetylene anion

248

CH₃Li

methyl lithium

¹A₁

C_3v

249

CH₂BH

methyleneborane

¹A₁

C_2v

250

C₂H₃

vinyl

²A^'

C_s

251

C₂H₃^-

vinyl anion

¹A^'

C_s

252

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

253

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

254

C₂H₄

Ethylene

¹A_g

D_2h

255

C₂H₄^-

Ethylene anion

²A_g

C_2h

256

C₂H₄⁺

Ethylene cation

²B₃

D₂

257

Si₂H₄

Disilene

258

CH₃BH₂

methylborane

¹A^'

C_s

259

C₂H₅

Ethyl radical

²A^'

C_s

260

C₂H₅^-

Ethyl anion

¹A^'

C_s

261

C₂H₆

Ethane

¹A_1g

D_3d

262

C₂H₆

Ethane

¹A₁^'

D_3h

263

Si₂H₆

disilane

¹E_u

D_3d

264

LiP

Lithium monophosphide

265

LiP

Lithium monophosphide

266

BeN

Beryllium mononitride

⁴Σ

C_∞v

267

BeN

Beryllium mononitride

²Π

C_∞v

268

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

269

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

270

MgN

Magnesium Nitride

271

MgN

Magnesium Nitride

272

Boron monophosphide

³Π

C_∞v

273

Boron monophosphide

¹Σ

C_∞v

274

AlP

Aluminum monophosphide

³Σ

C_∞v

275

AlP

Aluminum monophosphide

³Π

C_∞v

276

AlP

Aluminum monophosphide

¹Σ

C_∞v

277

GaN

Gallium mononitride

³Π

C_∞v

278

GaN

Gallium mononitride

¹Σ

C_∞v

279

GaP

Gallium monophosphide

³Σ

C_∞v

280

GaP

Gallium monophosphide

¹Σ

C_∞v

281

GaAs

Gallium arsenide

³Π

282

GaAs

Gallium arsenide

¹Σ

283

boron nitride

³Π

C_∞v

284

boron nitride

¹Σ

C_∞v

285

Cyano radical

²Σ

C_∞v

286

CN^-

cyanide anion

¹Σ

C_∞v

287

SiP

Silicon monophosphide

²Π

C_∞v

288

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

289

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

290

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

291

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

292

AsN

Arsenic mononitride

¹Σ

C_∞v

293

AsP

Arsenic monophosphide

¹Σ

C_∞v

294

HCN

Hydrogen cyanide

¹Σ

C_∞v

295

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

296

HNC⁺

hydrogen isocyanide cation

297

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

298

LiNH₂

lithium amide

299

HBNH

Boranimine

¹Σ

C_∞v

300

CNH₂

Aminomethylidyne radical

²B₂

C_2v

301

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

302

HCNH

methyleneazane

²A^'

CS cis

303

HCNH

methyleneazane

²A^'

CS trans

304

N₂H₂

(E)-diazene

¹A_g

C_2h

305

N₂H₂

(Z)-Diazene

¹A₁

C_2v

306

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

307

CH₂NH

Methanimine

¹A^'

C_s

308

CH₂NH⁺

Methanimine cation

309

CHNH₂

aminomethylene

310

CHNH₂⁺

Aminocarbene cation

311

CH₂PH

Phosphaethene

¹A^'

C_s

312

BH₂NH₂

Boranamine

313

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

314

N₂H₄

Hydrazine

¹A

C₂

315

N₂H₄⁺

hydrazine cation

²A_G

C_2h

316

CH₃NH₂

methyl amine

¹A^'

C_s

317

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

318

SiH₃NH₂

Silane, amino

319

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

320

BH₃PH₃

borane phosphine

321

BH₃NH₃

borane ammonia

¹A₁

C_3v

322

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

323

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

324

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

325

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

326

N₂H₇⁺

ammonia ammonium dimer

327

LiO

lithium oxide

²Σ

C_∞v

328

LiS

Lithium monosulfide

²Π

C_∞v

329

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

330

NaO

sodium monoxide

²Σ

C_∞v

331

NaS

Sodium sulfide

²Π

C_∞v

332

BeO

beryllium oxide

¹Σ

C_∞v

333

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

334

CaO

Calcium monoxide

¹Σ

C_∞v

335

CaS

Calcium sulfide

¹Σ

C_∞v

336

boron monoxide

²Σ

C_∞v

337

ScO

Scandium monoxide

²Σ

C_∞v

338

GaO

Gallium monoxide

²Σ

C_∞v

339

Carbon monoxide

¹Σ

C_∞v

340

CO^-

carbon monoxide anion

²Π

C_∞v

341

CO⁺

carbon monoxide cation

²Σ

C_∞v

342

TiO

Titanium monoxide

³Δ

C_∞v

343

GeO

Germanium monoxide

¹Σ

C_∞v

344

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

345

GeS

Germanium monosulfide

¹Σ

C_∞v

346

SiSe

Silicon Monoselenide

347

SiSe⁺

Silicon Monoselenide cation

348

Nitric oxide

²Π

C_∞v

349

NO^-

nitric oxide anion

³Σ

C_∞v

350

NO⁺

nitric oxide cation

¹Σ

C_∞v

351

Mononitrogen monosulfide

²Π

C_∞v

352

NS^-

nitrogen sulfide anion

³Σ

C_∞v

353

Phosphorus monoxide

²Π

C_∞v

354

phosphorus sulfide

²Σ

C_∞v

355

Vanadium monoxide

⁴Σ^-

356

NSe

Nitrogen monoselenide

²Π

C_∞v

357

AsS

Arsenic monosulfide

²Π

C_∞v

358

PSe

Phosphorus monoselenide

²Π

C_∞v

359

AsSe

Arsenic monoselenide

²Π

C_∞v

360

O₂

Oxygen diatomic

³Σ_g

D_∞h

361

O₂

Oxygen diatomic

¹Δ_g

D_∞h

362

O₂^-

oxygen diatomic anion

²Π

D_∞h

363

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

364

Sulfur monoxide

³Σ

C_∞v

365

SO⁺

sulfur monoxide cation

²Π

C_∞v

366

S₂

Sulfur diatomic

³Σ_g

D_∞h

367

SeO

Selenium monoxide

³Σ

C_∞v

368

LiOH

lithium hydroxide

¹Σ

C_∞v

369

BeOH

beryllium monohydroxide

²A^'

C_s

370

BeOH

beryllium monohydroxide

²Σ

C_∞v

371

HBO

Boron hydride oxide

¹Σ

C_∞v

372

COH

Hydroxymethylidyne

373

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

374

HCO^-

formyl anion

¹A^'

C_s

375

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

376

NOH

Hydroxyimidogen

³A^"

C_s

377

NOH⁺

O-protonated nitric oxide

²A^'

C_s

378

HO₂

Hydroperoxy radical

²A^"

C_s

379

HO₂⁺

Hydroperoxy cation

³A^"

C_s

380

HSO⁺

Sulfur Monoxide, S-protonated

381

SOH

Sulfur Hydroxide

382

SOH⁺

Sulfur Monoxide, protonated

383

HS₂

Thiosulfeno radical

²A^"

C_s

384

H₂CO

Formaldehyde

¹A₁

C_2v

385

H₂CO^-

formaldehyde anion

²A^'

C_s

386

H₂CO^-

formaldehyde anion

387

H₂CO⁺

formaldehyde cation

²B₂

C_2v

388

HOCH

hydroxycarbene

¹A^'

CS trans

389

HOCH

hydroxycarbene

¹A^'

CS cis

390

H₂CS

Thioformaldehyde

¹A₁

C_2v

391

H₂CS^-

thioformaldehyde anion

392

H₂CS^-

thioformaldehyde anion

393

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

394

H₂NO

nitroxide

²B₁

C_2v

395

H₂NO

nitroxide

²A^'

C_s

396

H₂O₂

Hydrogen peroxide

¹A

C₂

397

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

398

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

399

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

400

H₂OO

water oxide

401

HOSH

hydrogen thioperoxide

402

H₂S₂

Disulfane

¹A

C₂

403

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

404

CH₂OH

Hydroxymethyl radical

²A

C₁

405

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

406

CH₃O^-

methoxy anion

¹A₁

C_3v

407

CH₃O⁺

Methoxy cation

³A₁

C_3v

408

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

409

NH₂OH

hydroxylamine

¹A^'

C_s

410

NH₂OH⁺

Hydroxylamine cation

411

NH₃O

Ammonia Oxide

¹A₁

C_3v

412

H₂POH

Phosphinous acid

¹A₁^'

CS trans

413

H₂POH

Phosphinous acid

¹A₁^'

CS cis

414

H₃PO

Phosphine oxide

¹A₁

C_3v

415

NH₂SH

Thiohydroxylamine

416

NH₂SH

Thiohydroxylamine

417

NH₃S

sulfidoazane

418

CH₃OH

Methyl alcohol

¹A^'

C_s

419

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

420

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

421

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

422

CH₃OH⁺

Methyl alcohol cation

²A

C₁

423

CH₃SH

Methanethiol

¹A^'

C_s

424

CH₃SH⁺

Methanethiol cation

²A^"

C_s

425

SiH₃OH

silanol

426

NH₂OH₂⁺

protonated hydroxylamine

427

NH₃OH⁺

N-protonated hydroxylamine

428

H₂OH₂O

water dimer

¹A^'

C_s

429

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

430

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

431

LiF

lithium fluoride

¹Σ

C_∞v

432

LiCl

lithium chloride

¹Σ

C_∞v

433

NaF

sodium fluoride

¹Σ

C_∞v

434

NaF⁺

sodium fluoride cation

²Σ

C_∞v

435

NaCl

Sodium Chloride

¹Σ

C_∞v

436

LiBr

Lithium Bromide

¹Σ

C_∞v

437

LiF⁺

lithium fluoride cation

²Π

C_∞v

438

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

439

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

440

TiCl

Titanium Monochloride

⁴Σ

C_∞v

441

ZnF

Zinc monofluoride

²Σ

C_∞v

442

CaBr

Calcium monobromide

443

Boron monofluoride

¹Σ

C_∞v

444

AlCl

Aluminum monochloride

¹Σ

C_∞v

445

ScF

Scandium monofluoride

¹Σ

C_∞v

446

BBr

Boron monobromide

¹Σ

C_∞v

447

GaF

Gallium monofluoride

¹Σ

C_∞v

448

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

449

AlBr

Aluminum monobromide

450

GaCl

Gallium monochloride

¹Σ_G

C_∞v

451

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

452

Fluoromethylidyne

²Π

C_∞v

453

SiF

silicon monofluoride

²Π

C_∞v

454

SiF^-

silicon monofluoride anion

³Σ

C_∞v

455

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

456

CBr

Carbon monobromide

²Π

C_∞v

457

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

458

GeCl⁺

Germanium monochloride cation

459

SiBr

Silicon monobromide

²Π

C_∞v

460

SiBr⁺

Silicon monobromide cation

461

NCl

nitrogen monochloride

³Σ

C_∞v

462

AsF

Arsenic monofluoride

³Σ

C_∞v

463

AsF

Arsenic monofluoride

¹Δ

C_∞v

464

NBr

nitrogen monobromide

³Σ^-

C_∞v

465

AsCl

Arsenic monochloride

³Σ

C_∞v

466

PBr

Phosphorus monobromide

467

Oxygen monofluoride

²Π

C_∞v

468

Monosulfur monofluoride

²Π

C_∞v

469

SCl

sulfur monochloride

²Π

C_∞v

470

BrO

Bromine monoxide

²Π

C_∞v

471

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

472

SeF

Selenium monofluoride

²Π

C_∞v

473

SeCl

Selenium monochloride

²Π

C_∞v

474

BrCl

Bromine monochloride

¹Σ

C_∞v

475

F₂

Fluorine diatomic

¹Σ_g

D_∞h

476

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

477

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

478

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

479

ClF⁺

clorine monofluoride cation

²Π

C_∞v

480

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

481

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

482

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

483

BrF

Bromine monofluoride

¹Σ

C_∞v

484

Br₂

Bromine diatomic

¹Σ_g

D_∞h

485

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

486

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

487

HCF

Fluoromethylene

¹A^'

C_s

488

HCF

Fluoromethylene

³A^"

C_s

489

HCCl

Chloromethylene

¹A^'

C_s

490

HCCl

Chloromethylene

³A^"

C_s

491

HOCl

hypochlorous acid

¹A^'

C_s

492

HOCl⁺

hypochlorous acid cation

493

HOBr

Hypobromous acid

¹A^'

C_s

494

HOBr⁺

Hypobromous acid cation

²A^"

C_s

495

F₂H⁺

Fluorine, protonated

¹A^'

C_s

496

ClFH⁺

Chlorine fluoride, F-protonated

497

FClH⁺

Chlorine fluoride, Cl-protonated

498

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

499

CH₂Br

bromomethyl radical

500

CH₂F

fluoromethyl radical

²A

C_s

501

CH₂F⁺

fluoromethyl cation

502

CH₂Cl⁺

chloromethyl cation

503

CH₂Cl

chloromethyl radical

²A^'

C_s

504

CH₂Cl

chloromethyl radical

²B₁

C_2v

505

NH₂Cl

chloramine

¹A^'

C_s

506

CH₃F⁺

methyl fluoride cation

507

CD₃F

methylfluoride-d3

¹A₁

C_3v

508

CH₃F

Methyl fluoride

¹A₁

C_3v

509

CD₃Cl

methyl chloride d3

¹A₁

C_3v

510

CH₃Cl

Methyl chloride

¹A₁

C_3v

511

SiH₃Cl

chlorosilane

¹A₁

C₁

512

CH₃Br

methyl bromide

¹A₁

C_3v

513

SiH₃Br

bromosilane

¹A₁

C_3v

514

NH₃Cl⁺

protonated monochloroammonia

515

CH₃ClH⁺

methyl chloride, protonated

516

NH₄Cl

Ammonium chloride

517

LiNe⁺

Lithium Neon cation

518

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

519

Ar₂

Argon diatomic

¹S_g

D_∞h

520

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

521

Li₃

Lithium trimer

²B₂

C_2v

522

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

523

C₃

carbon trimer

¹Σ_g

D_∞h

524

C₃

carbon trimer

¹A₁

C_2v

525

C₃H₃

cyclopropenyl radical

²A^'

C_s

526

C₃H₄

cyclopropene

¹A₁

C_2v

527

CH₃CCH

propyne

¹A^'

C_3v

528

C₃H₅

Allyl radical

²A₂

C_2v

529

C₃H₅

Allyl radical

²A^"

C_s

530

CH₃CHCH

1-propenyl radical

²A^'

C_s

531

C₃H₆

Cyclopropane

¹A₁^'

D_3h

532

CH₂CHCH₃

Propene

¹A^'

C_s

533

C₃H₇

n-Propyl radical

²A^"

C₁

534

C₃H₇⁺

cyclopropane, protonated

535

CH₃CHCH₃

Isopropyl radical

²A

C₂

536

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

537

C₃H₈

Propane

¹A₁

C_2v

538

Si₃H₈

trisilane

539

LiCN

lithium cyanide

¹Σ

C*V LiCN

540

LiCN

lithium cyanide

¹A^'

C_s

541

LiCN

lithium cyanide

¹Σ

C*V LiNC

542

NaCN

Sodium Cyanide

¹Σ

C_∞v

543

NaCN

Sodium Cyanide

¹A

C_s

544

NaCN

Sodium Cyanide

¹Σ

C_∞v

545

ZnCN

Zinc monocyanide

²Σ

C_∞v

546

ZnNC

Zinc isocyanide

²Σ

C_∞v

547

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

548

NCN

Cyanoimidogen

³Σ_g

D_∞h

549

NCN

Cyanoimidogen

¹Σ_g

D_∞h

550

N₃

azide radical

²Π_g

D_∞h

551

N₃⁺

azide cation

³Σ_g

D_∞h

552

N₃⁺

azide cation

³Σ

C_∞v

553

HCCN

cyanomethylene

³A^"

C_s

554

HCCN

cyanomethylene

³Σ

C_∞v

555

HCCN

cyanomethylene

556

HN₃⁺

Hydrazoic acid cation

557

HNCNH

diiminomethane

¹A

C₂

558

NH₂CN

cyanamide

¹A₁

C_2v

559

HNNNH⁺

1,2-Triazadienium

560

CH₃CN

Acetonitrile

¹A₁

C_3v

561

CH₃CN^-

acetonitrile anion

²E

C_3v

562

CH₃CN^-

acetonitrile anion

²A^'

C_s

563

CHNCH₂

2H-Azirine

564

CHNHCH

1H-Azirine

565

H₂CCNH

Ethenimine

566

H₂CNCH

methyleneaminomethylene

567

HCCNH₂

Ethynamine

568

HCNCH₂⁺

2H-Azirine cation

569

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

570

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

571

NH₂CNH⁺

cyanamide, cn protonated

572

NH₃CN⁺

cyanamide, amine protonated

573

CH₂CHNH

vinylazine

²A^"

CS cis

574

CH₂CHNH

vinylazine

²A^"

CS trans

575

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

576

CH₃CHNH

ethanimine

¹A^'

CS NH down

577

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

578

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

579

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

580

CH₃CH₂NH₂

Ethylamine

581

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

582

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

583

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

584

Li₂O

dilithium oxide

¹Σ_g

D_∞h

585

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

586

Li₂S

dilithium sulfide

¹A₁

C_2v

587

Na₂O

disodium monoxide

¹Σ_g

Linear

588

Na₂O

disodium monoxide

¹A₁

C_2v

589

Na₂S

Sodium sulfide

590

Na₂S

Sodium sulfide

591

NaO₂

Sodium superoxide

592

CCO

Dicarbon monoxide

³Σ

C_∞v

593

CCO

Dicarbon monoxide

¹Π

C_∞v

594

NCO

isocyanato radical

²Π

C_∞v

595

N₂O

Nitrous oxide

¹Σ

C_∞v

596

N₂O^-

Nitrous oxide anion

²A^'

C_s

597

NNS

Nitrogen sulfide

¹Σ

C_∞v

598

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

599

CO₂

Carbon dioxide

¹Σ_g

D_∞h

600

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

601

OCS

Carbonyl sulfide

¹Σ

C_∞v

602

CS₂

Carbon disulfide

¹Σ_g

D_∞h

603

TiO₂

Titanium dioxide

¹A₁

C_2v

604

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

605

OCSe

Carbonyl selenide

¹Σ

C_∞v

606

SCSe

Carbon sulfide selenide

607

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

608

CSe₂

Carbon diselenide

¹A₁

D_∞h

609

NO₂

Nitrogen dioxide

²A₁

C_2v

610

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

611

NSO

sulfinyl amidogen

612

SNO

Nitrogen oxide sulfide

613

AsO₂

Aresenic dioxide

²A₁

C_2v

614

O₃

Ozone

¹A₁

C_s

615

SO₂

Sulfur dioxide

¹A₁

C_2v

616

S₃

Sulfur trimer

¹A₁

C_2v

617

S₃

Sulfur trimer

618

S₃⁺

Sulfur trimer cation

²B₂

C_2v

619

SeO₂

Selenium dioxide

¹A₁

C_2v

620

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

621

HCCO

ketenyl radical

²Π

C_∞v

622

HCCO

ketenyl radical

²A^"

C_s

623

HCNO

fulminic acid

¹Σ

C_∞v

624

HCNO

fulminic acid

¹A^'

C_s

625

HNCS

Isothiocyanic acid

626

HNCS

Isothiocyanic acid

627

HSCN

thiocyanic acid

¹A^'

C_s

628

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

629

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

630

HCOO

formate neutral radical

²A^'

C_s

631

HOCO

Hydrocarboxyl radical

¹A^'

cis

632

HOCO

Hydrocarboxyl radical

¹A^'

trans

633

O₃H⁺

protonated ozone

¹A^'

C_s

634

O₃H⁺

protonated ozone

635

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

636

C₂H₂O

Oxirene

¹A₁

C_2v

637

CH₂CO

Ketene

¹A₁

C_2v

638

CH₂CS

Thioketene

639

Be(OH)₂

Beryllium hydroxide

640

Be(OH)₂

Beryllium hydroxide

641

NH₂NO

Nitrosamide

¹A

C₁

642

H₂COO

Dioxymethyl radical

²A^'

C_s

643

H₂COO⁺

dioxymethyl cation

²A^'

C_s

644

HCOOH

Formic acid

¹A^'

C_s

645

HCOOH

Formic acid

646

H₂O₃

Hydrogen trioxide

¹A

C₂

647

HSSSH

trisulfane

¹A^'

C_s

648

NaOCH₃

Sodium methoxide

¹A₁

C_3v

649

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

650

BH₃CO

Borane carbonyl

¹A₁

C_3v

651

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

652

CH₂COH⁺

ketene, protonated

653

CH₂NOH

formaldoxime

¹A^'

C_s

654

CH₃NO

nitrosomethane

¹A^'

C_s

655

CHONH₂

formamide

¹A^'

Planar

656

CHONH₂

formamide

¹A

Non-Planar

657

CNOH₃

1,2-oxaziridine

¹A

C₁

658

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

659

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

660

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

661

CHSNH₂

thioformamide

662

NHCHSH

Methanimidothioic acid

663

C₂H₄O

Ethylene oxide

¹A₁

C_2v

664

C₂H₄O⁺

ethylene oxide cation

665

CH₃CHO

Acetaldehyde

¹A^'

C_s

666

CH₃CHO⁺

acetaldehyde cation

667

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

668

C₂H₄S

Thiirane

¹A₁

C_2v

669

CH₂CHSH

Ethenethiol

670

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

671

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

672

NH₂CHOH⁺

Formamide, O-protonated

673

CH₂(OH)₂

methanediol

¹A

C₂

674

CH₃SSH

Hydrogen methyl disulfide

675

HSCH₂SH

Methanedithiol

676

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

677

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

678

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

679

NH₂CH₂OH

aminomethanol

680

CH₃CH₂SH

ethanethiol

¹A^'

C_s

681

CH₃CH₂SH

ethanethiol

¹A

C₁

682

CH₃SCH₃⁺

dimethyl sulfide cation

683

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

684

CuF₂

Copper difluoride

²Π_g

D_∞h

685

CNF

iso cyanogen fluoride

¹Σ

C_∞v

686

BrCN

Cyanogen bromide

¹Σ

C_∞v

687

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

688

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

689

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

690

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

691

CaBr₂

Calcium dibromide

692

FCO

Carbonyl fluoride

²A^'

C_s

693

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

694

ClCO

carbonyl monochloride

²A^'

C_s

695

BF₂

Boron difluoride radical

²A₁

C_2v

696

FNS

Thionitrosyl fluoride

¹A^'

C_s

697

FSN

Thiazyl fluoride

¹A^'

C_s

698

OPCl

Phosphorus oxychloride

699

CF₂

Difluoromethylene

¹A₁

D_∞h

700

CFCl

chlorofluoromethylene

¹A^'

C_s

701

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

702

GeF₂

Germanium difluoride

¹A₁

C_2v

703

CBr₂

dibromomethylene

¹A₁

C_2v

704

CBr₂

dibromomethylene

³B₁

C_2v

705

OClO^-

Chlorine dioxide anion

¹A^'

C_s

706

ClSO

Sulfur chloride oxide

²A^"

C_s

707

BrOO

Bromine dioxide

708

PF₂

Phosphorus difluoride

709

FClO

chlorosyl fluoride

¹A^'

C_s

710

ClOF

Chlorine hypofluorite

¹A^'

C_s

711

SF₂

sulfur difluoride

¹A₁

C_2v

712

SF₂^-

sulfur difluoride anion

²A^'

C_s

713

SF₂^-

sulfur difluoride anion

²Π

D_∞h

714

SCl₂

Sulfur dichloride

¹A₁

C_2v

715

F₃^-

trifluoride anion

¹Σ_g

D_∞h

716

F₃^-

trifluoride anion

¹Σ

C_∞v

717

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

718

SFCl

Sulfur chloride fluoride

719

HCCCl

Chloroacetylene

¹Σ

C_∞v

720

HCCBr

bromoacetylene

¹Σ

C_∞v

721

HFCO⁺

formyl fluoride cation

²A^'

C_s

722

CHCl₂

dichloromethyl radical

²B₁

C_2v

723

CHCl₂

dichloromethyl radical

²A^'

C_s

724

CHF₂⁺

difluoromethyl cation

725

CHFCl

Chlorofluoromethyl radical

726

CHFCl⁺

Chlorofluoromethyl cation

727

CHCl₂⁺

dichloromethyl cation

728

CHBr₂

dibromomethyl radical

729

NHF₂

difluoramine

730

NHCl₂

dichloroamine

731

SiH₂F₂

difluorosilane

732

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

733

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

734

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

735

CH₂Br₂

dibromomethane

¹A₁

C_2v

736

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

737

CH₃MgBr

Methyl Magnesium Bromide

738

CH₂FOH

fluoromethanol

739

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

740

CHClCH₃

1-chloroethyl radical

²A

C₁

741

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

742

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

743

C₄

Carbon tetramer

³Σ_g

D_∞h

744

C₄

Carbon tetramer

745

C₄H₂

Diacetylene

¹Σ_g

D_∞h

746

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

747

C₄H₄

cyclobutadiene

¹A_g

D_2h

748

C₄H₄

Tetrahedrane

749

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

750

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

751

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

752

C₄H₈

methylcyclopropane

¹A^'

C_s

753

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

754

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

755

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

756

Li₃N

trilithium nitride

¹A^'

D_3h

757

Li₃N

trilithium nitride

¹A₁

C_3v

758

C₂N₂

Cyanogen

¹Σ_g

D_∞h

759

As₄

Arsenic tetramer

¹A₁

T_d

760

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

761

H₂CNCN

cyanamide, methylene

762

HNCCNH

Ethenediimine

763

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

764

CH₃N₃

methyl azide

¹A^'

C_s

765

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

766

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

767

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

768

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

769

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

770

H₂NCHCHNH₂

diaminoethylene

771

CH₇N₃

triaminomethane

772

C₄H₈

cyclobutane

¹A₁

D_2d

773

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

774

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

775

N(SiH₃)₃

trisilylamine

776

(CH₃)₃NH⁺

protonated trimethyl amine

777

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

778

C₃O

Tricarbon monoxide

¹Σ

C_∞v

779

ONNO

NO dimer

¹A_g

trans C2H

780

ONNO

NO dimer

¹A₁

cis C2V

781

S₂N₂

Disulfur dinitride

¹A_G

D_2h

782

CS₃^--

Carbonotrithioate

783

NO₃^-

nitrate anion

¹A₁^'

D_3h

784

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

785

SO₃

Sulfur trioxide

¹A₁^'

D_3h

786

SeO₃

selenium trioxide

¹A₁^'

D_3h

787

S₄

Sulfur tetramer

788

S₄

Sulfur tetramer

789

S₄

Sulfur tetramer

790

NH₂NO₂

nitramide

¹A^'

C_s

791

C₃H₂O

Propadienal

792

C₃H₂O

Propadienal

793

H₂SO₃

Sulfurous acid

¹A^'

C_s

794

CH₃NCO

methylisocyante

795

HOCH₂CN

cyanomethanol

796

CH₃NO₂

Methane, nitro-

¹A^'

C_s

797

NH₂COOH

Carbamic acid

¹A^'

C_s

798

NH₂COOH

Carbamic acid

¹A

C₁

799

H₃AlO₃

Aluminum hydroxide

800

NH₂CONH₂

Urea

¹A

C₂

801

NH₂CONH₂

Urea

¹A^'

C_s

802

NH₂CONH₂

Urea

¹A₁

C_2v

803

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

804

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

805

CH₃COCH₂

Acetonyl radical

²A^"

C_s

806

CH₂C(OH)NH₂

1-amino vinyl alchohol

807

CH₃C(OH)=NH

Ethaninidic acid

808

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

809

HCONHCH₃

N-methylformamide

¹A^'

CS cis

810

CH₃CSNH₂

Ethanethioamide

811

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

812

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

813

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

814

C₃H₅OH

Cyclopropanol

¹A

C₁

815

C₃H₆O

2-Propen-1-ol

¹A

C₁

816

C₃H₆O

Acetone enol

¹A^'

C_s

817

C₃H₆O

Oxetane

¹A₁

C_2v

818

C₃H₆O

Oxetane

¹A^'

C_s

819

CH₃CH₂CHO

Propanal

¹A^'

C_s

820

CH₃COCH₃^-

acetone anion

²A^'

C_s

821

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

822

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

823

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

824

Li₂F₂

Lithium fluoride dimer

825

FNO₂

Nitryl fluoride

¹A₁

C_2v

826

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

827

ClONO

chlorine nitrite

¹A^'

CS cis

828

CF₂O⁺

Carbonic difluoride cation

829

Cl₂CS

Thiophosgene

¹A₁

C_2v

830

BF₃

Borane, trifluoro-

¹A^'

D_3h

831

BF₃⁺

boron trifluoride cation

²B₂

C_2v

832

BF₃⁺

boron trifluoride cation

833

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

834

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

835

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

836

BCl₃⁺

Boron Trichloride cation

837

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

838

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

839

BBr₃

Boron tribromide

¹A₁^'

D_3h

840

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

841

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

842

CF₂Cl

difluorochloromethyl radical

843

SiF₃

Silicon trifluoride radical

²A₁

C_3v

844

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

845

CFCl₂

dichlorofluoromethyl radical

846

CBr₃

tribromomethyl radical

847

ClO₂F

Chloryl fluoride

¹A^'

C_s

848

F₂SO

Thionyl Fluoride

¹A^'

C_s

849

ClOOCl

Dichlorine dioxide

¹A

C₂

850

SSCl₂

Thiothionyl chloride

851

NCl₃

nitrogen trichloride

¹A₁

C_3v

852

AsCl₃

Arsenous trichloride

¹A₁

C_3v

853

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

854

PBr₃

Phosphorus tribromide

¹A₁

C_3v

855

SF₃

Sulfur trifluoride

²A^'

C_s

856

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

857

ClF₃

Chlorine trifluoride

¹A₁

C_2v

858

HClO₃

Chloric Acid

¹A^'

C_s

859

HClO₃

Chloric Acid

¹A

C₁

860

SiHF₃

trifluorosilane

861

CDCl₃

trichloromethane-d

¹A₁

C_3v

862

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

863

CHFClBr

fluorochlorobromomethane

¹A

C₁

864

CHBr₂F

dibromofluoromethane

865

AsF₃H⁺

Arsenic trifluoride, protonated

866

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

867

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

868

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

869

CHBrCHBr

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

870

CHBrCHBr

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

871

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

872

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

873

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

874

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

875

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

876

CH₂BrCH₂Cl

1-bromo-2-chloroethane

877

CH₂CHCH₂F

Allyl Fluoride

878

CH₂FCH₂OH

2-fluoroethanol

879

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

880

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

881

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

882

CH₂FCH₂CH₃

1-Fluoropropane

883

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

884

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

885

B₅H₉

pentaborane9

886

C₅H₄

pentatetraene

887

C₅H₆

Propellane

¹A₁

D_3h

888

C₅H₈

Bicyclo[1.1.1]pentane

889

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

890

CH₂N₄

1H-Tetrazole

¹A^'

C_s

891

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

892

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

893

C₄H₄N

pyrrolide radical

²A₂

C_2v

894

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

895

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

896

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

897

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

898

C₄H₅N

Pyrrole

¹A₁

C_2v

899

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

900

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

901

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

902

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

903

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

904

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

905

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

906

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

907

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

908

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

909

ONONO

Nitrosyl nitrite

¹A₁

C_2v

910

HOONO₂

peroxy nitric acid

¹A

C₁

911

HSO₄^-

bisulfate anion

¹A^'

C_s

912

C₃H₂O₂

Propiolic acid

¹A^'

C_s

913

CHOOCHO

diformyl ether

914

H₂SeO₄

Selenic acid

¹A

C₂

915

C₃H₃NO

Oxazole

¹A^'

C_s

916

C₃H₃NS

Thiazole

917

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

918

C₄H₄Se

selenophene

919

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

920

HOCHCCHOH

allenediol

¹A

C₂

921

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

922

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

923

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

924

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

925

CH₂CHSCHCH₂

Divinyl sulfide

926

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

927

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

928

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

929

C₄H₁₀O

Methyl propyl ether

¹A

C₁

930

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

931

C₄H₉SH

1-Butanethiol

932

BrONO₂

Bromine nitrate

¹A^'

C_s

933

TiF₄

Titanium tetrafluoride

¹A₁

T_d

934

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

935

CBrCl₂F

bromodichlorofluoromethane

936

CBr₂ClF

dibromochlorofluoromethane

937

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

938

CFBr₃

fluorotribromomethane

¹A₁

C_3v

939

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

940

CBr₄

Carbon tetrabromide

¹A₁

T_d

941

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

942

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

943

SeF₄

Selenium tetrafluoride

944

CF₃OH

trifluoromethanol

¹A^'

C_s

945

CH₂ClCCCl

1,3-dichloropropyne

946

CHCl₂CCH

3,3-dichloropropyne

947

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

948

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

949

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

950

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

951

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

952

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

953

C₂H₂N₂O

Furazan

954

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

955

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

956

C₆H₂

hexatriyne

¹Σ_g

D_∞h

957

C₆H₅^-

phenyl anion

¹A₁

C_2v

958

C₆H₆

Prismane

959

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

960

C₆H₆

Benzvalene

¹A₁

C_2v

961

C₆H₆

Dewar Benzene

962

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

963

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

964

C₆H₈

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

¹A^'

C_2h

965

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

966

C₆H₁₀

3-Hexyne

¹A₁

C_2v

967

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

968

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

969

C₆H₁₂

hex-1-ene

¹A^'

C_s

970

N₃P₃

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

971

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

972

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

973

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

974

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

975

C₃H₂O₃

vinylene carbonate

976

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

977

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

978

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

979

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

980

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

981

C₅H₆O

2H-Pyran

982

C₅H₆O

Pentadienal

983

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

984

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

985

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

986

C₅H₈O

Cyclopentanone

¹A

C₂

987

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

988

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

989

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

990

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

991

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

992

C₄F₂

difluorobutadiyne

993

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

994

C₂ClF₃

Ethene, chlorotrifluoro-

995

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

996

CFClCClF

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

¹A_G

C_2h

997

CFClCFCl

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

¹A₁

C_2v

998

C₂Br₄

tetrabromoethene

999

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1000

SiF₅^-

silicon pentafluoride anion

1001

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1002

SF₅

Sulfur pentafluoride

²A₁

C_4v

1003

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1004

CHFClCHClF

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

¹A_G

C_i

1005

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1006

CHFClCHFCl

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

¹A

C₂

1007

CHCl₂CHCl₂

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

1008

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1009

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1010

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1011

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1012

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1013

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1014

CH(CN)₃

tricyanomethane

1015

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1016

C₇H₁₀

Norbornene

1017

F₂CCCF₂

tetrafluoroallene

1018

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1019

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1020

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1021

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1022

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1023

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1024

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1025

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1026

C₈H₆

Calicene

¹A₁

C_2v

1027

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1028

S₄N₄

Tetrasulfur tetranitride

1029

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1030

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1031

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1032

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1033

C₆H₄Cl₂

1,4-dichlorobenzene

1034

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1035

C₉H₈

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

¹A₁

D_2d

1036

C(CN)₄

tetracyanomethane

¹A₁

T_d

1037

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1038

C₃F₆

hexafluoropropene

1039

C₁₀H₈

Azulene

¹A₁

C_2v

1040

C₁₀H₁₀

bullvalene

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K	Potassium atom	k
12	K^-	Potassium atom anion	k-
13	K⁺	Potassium atom cation	k+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	LiH^-	lithium hydride anion	lih-
18	NaH^-	sodium hydride anion	nah-
19	KH	Potassium hydride	kh
20	KH⁺	Potassium hydrogen cation	kh+
21	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Mg^-	Magnesium atom anion	mg-
24	Ca	Calcium atom	ca
25	Ca^-	Calcium atom anion	ca-
26	Ca⁺	Calcium atom cation	ca+
27	Zn	Zinc atom	zn
28	Zn^-	Zinc atom anion	zn-
29	Zn⁺	Zinc atom cation	zn+
30	BeH^-	berylium monohydride anion	beh-
31	BeH⁺	beryllium monohydride cation	beh+
32	MgH^-	magnesium monohydride anion	mgh-
33	MgH⁺	magnesium monohydride cation	mgh+
34	ZnH	Zinc monohydride	znh
35	CaH₂	Calcium Hydride	cah2
36	ZnH₂	Zinc hydride	znh2
37	B^-	Boron atom anion	b-
38	BH^-	boron monohydride anion	bh-
39	BH⁺	boron monohydride cation	bh+
40	AlH	aluminum monohydride	alh
41	AlH^-	aluminum monohydride anion	alh-
42	AlH⁺	aluminum monohydride cation	alh+
43	BH₂	boron dihydride	bh2
44	AlH₂	aluminum dihydride	alh2
45	AlH₂^-	aluminum dihydride anion	alh2-
46	AlH₂⁺	aluminum dihydride cation	alh2+
47	BH₃^-	boron trihydride anion	bh3-
48	AlH₃⁺	aluminum trihydride cation	alh3+
49	AlH₄^-	Aluminum tetrahydride anion	alh4-
50	C^-	Carbon atom anion	c-
51	Ti	Titanium atom	ti
52	Ti^-	Titanium atom anion	ti-
53	Ti⁺	Titanium atom cation	ti+
54	Ge	Germanium atom	ge
55	Sn	Tin atom	sn
56	Sn⁺	Tin cation	sn+
57	CH	Methylidyne	ch
58	CH^-	methylidyne anion	ch-
59	CH⁺	Methylidyne cation	ch+
60	SiH₂^-	silicon dihydride anion	sih2-
61	SiH₂⁺	silicon dihydride cation	sih2+
62	SiH₃^-	Silyl anion	sih3-
63	GeH₃	Germyl radical	geh3
64	CH₄⁺	Methane cation	ch4+
65	SiH₄⁺	Silane cation	sih4+
66	SnH₄	Stannane	snh4
67	N^-	Nitrogen atom anion	n-
68	P^-	Phosphorus atom anion	p-
69	P⁺	Phosphorus atom cation	p+
70	Sb	Antimony atom	sb
71	NH	Imidogen	nh
72	NH^-	Imidogen anion	nh-
73	NH⁺	imidogen cation	nh+
74	PH^-	phosphorus monohydride anion	ph-
75	PH⁺	phosphorus monohydride cation	ph+
76	AsH	Arsenic monohydride	ash
77	SbH	Antimony monohydride	sbh
78	ND₂	Amidogen-d2	nd2
79	NH₂^-	amino anion	nh2-
80	PH₂	Phosphino radical	ph2
81	PH₂^-	Phosphino anion	ph2-
82	PH₂⁺	Phosphino cation	ph2+
83	AsH₂	Arsenic dihydride	ash2
84	ND₃	Ammonia-d3	nd3
85	AsH₃⁺	Arsine cation	ash3+
86	SbH₃	Stibine	sbh3
87	AsH₄⁺	Arsonium	ash4+
88	O^-	Oxygen atom anion	o-
89	Cr	Chromium atom	cr
90	Te	Tellurium atom	te
91	Te⁺	Tellurium atom cation	te+
92	DO	Hydroxyl-d	od
93	DS	Mercapto-d	ds
94	TeH	Telluryl radical	teh
95	D₂O	Deuterium oxide	d2o
96	D₂S	Hydrogen sulfide-d2	d2s
97	H₂Te	Hydrogen Telluride	h2te
98	Mn	Manganese atom	mn
99	I	Iodine atom	iodine
100	I^-	Iodine atom anion	iodine-
101	I⁺	Iodine atom cation	iodine+
102	DF	Hydrofluoric acid-d	df
103	HF^-	hydrogen fluoride anion	hf-
104	HF⁺	hydrogen fluoride cation	hf+
105	DCl	Hydrochloric acid-d	dcl
106	HCl^-	hydrogen chloride anion	hcl-
107	HI	Hydrogen iodide	hi
108	HI⁺	Hydrogen iodide cation	hi+
109	H₂F⁺	dihydrogen fluoride cation	h2f+
110	H₂I⁺	Iodonium	h2i+
111	Ne^-	Neon atom anion	ne-
112	Ar^-	Argon atom anion	ar-
113	Ar⁺	Argon atom cation	ar+
114	Fe	Iron atom	fe
115	Xe	Xenon atom	xe
116	NeH⁺	neon hydrogen cation	neh+
117	XeH⁺	Xenon, protonated	xeh+
118	Co	Cobalt atom	cobalt
119	Ni	Nickel atom	ni
120	Li₂^-	lithium diatomic anion	li2-
121	NaLi	lithium sodium	lina
122	NaLi^-	lithium sodium anion	lina-
123	NaLi⁺	lithium sodium cation	lina+
124	LiK	Lithium Potassium	lik
125	NaK	Sodium Potassium	nak
126	NaK⁺	Sodium Potassium diatomic cation	nak+
127	K₂	Potassium diatomic	k2
128	Cu₂	Copper diatomic	cu2
129	LiBe	Lithium Beryllium	libe
130	LiMg	Lithium magnesium	limg
131	NaBe	Sodium Beryllium	nabe
132	NaMg	Sodium Magnesium	namg
133	Be₂^-	Beryllium diatomic anion	be2-
134	Be₂⁺	Beryllium diatomic cation	be2+
135	Mg₂^-	magnesium diatomic anion	mg2-
136	Mg₂⁺	magnesium diatomic cation	mg2+
137	B₂^-	Boron diatomic anion	b2-
138	Al₂	Aluminum diatomic	al2
139	Al₂^-	aluminum diatomic anion	al2-
140	Al₂⁺	aluminum diatomic cation	al2+
141	BC^-	boron monocarbide anion	bc-
142	BC⁺	boron monocarbide cation	bc+
143	C₂^-	carbon diatomic anion	c2-
144	SiC^-	silicon monocarbide anion	sic-
145	SiC⁺	silicon monocarbide cation	sic+
146	Si₂	Silicon diatomic	si2
147	Si₂^-	silcon diatomic anion	si2-
148	Si₂⁺	silcon diatomic cation	si2+
149	GeC	Germanium monocarbide	gec
150	Ge₂	Germanium diatomic	ge2
151	C₂H⁺	Ethynyl cation	c2h+
152	ZnCH₂	Zinc methylene	znch2
153	CCH₂	vinylidene	vinylidene
154	Si₂H₂	disilyne	si2h2
155	CuCH₃	monomethyl copper	cuch3
156	ZnCH₃	Zinc monomethyl	znch3
157	CH₃CH	methylmethylene	ch3ch
158	CH₂SiH₂	silaethylene	ch2sih2
159	C₂H₅⁺	Ethyl cation	c2h5+
160	C₂H₆⁺	ethane cation	c2h6+
161	CH₃SiH₃	methyl silane	ch3sih3
162	GeH₃CH₃	methyl germane	geh3ch3
163	C₂H₇⁺	Ethane, protonated	c2h7+
164	LiN	Lithium Nitride	lin
165	LiN⁺	Lithium Nitride cation	lin+
166	BeN^-	Beryllium mononitride anion	ben-
167	BN^-	boron nitride anion	bn-
168	AlN^-	aluminum mononitride anion	aln-
169	AlN⁺	aluminum mononitride cation	aln+
170	BN⁺	boron nitride cation	bn+
171	AlN	Aluminum nitride	aln
172	CN⁺	Cyano cation	cn+
173	CP	Carbon monophosphide	cp
174	CP^-	carbon monophosphide anion	cp-
175	CP⁺	carbon monophosphide cation	cp+
176	SiN	Silicon nitride	sin
177	SiN^-	silicon mononitride anion	sin-
178	SiN⁺	silicon mononitride cation	sin+
179	SiP^-	Silicon monophosphide anion	sip-
180	SiP⁺	Silicon monophosphide cation	sip+
181	TiN	Titanium mononitride	tin
182	PN	Phosphorus mononitride	pn
183	PN^-	phosphorus nitride anion	pn-
184	PN⁺	phosphorus nitride cation	pn+
185	P₂^-	phosphorus diatomic anion	p2-
186	P₂⁺	phosphorus diatomic cation	p2+
187	SbN	Antimony nitride	sbn
188	As₂	Arsenic diatomic	as2
189	HNB	hydrogen nitrogen boron	hnb
190	HNC	hydrogen isocyanide	hnc
191	HCN^-	Hydrogen cyanide anion	hcn-
192	HCP	Phosphaethyne	hcp
193	HCP⁺	Phosphaethyne cation	hcp+
194	NNH	Dinitrogen monohydride	nnh
195	HPO	Hydrogen phosphorus oxide	hpo
196	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
197	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
198	H₂CN⁺	hydrocyanonium cation	h2cn+
199	HCNH⁺	N-protonated HCN	hcnh+
200	H₂NN	Isodiazene	h2nn
201	P₂H₄	Diphosphine	p2h4
202	CH₃PH₂	Methyl phosphine	ch3ph2
203	CH₃NH₃⁺	protonated methylamine	ch3nh3+
204	LiO^-	lithium oxide anion	lio-
205	LiO⁺	lithium oxide cation	lio+
206	NaO^-	sodium oxide anion	nao-
207	NaO⁺	sodium oxide cation	nao+
208	KO	Potassium monoxide	ko
209	KO⁺	Potassium monoxide cation	ko+
210	CuO	Copper Monoxide	cuo
211	LiSe	Lithium monoselenide	lise
212	BeO^-	Beryllium monoxide anion	beo-
213	BeS	beryllium sulfide	bes
214	MgO	magnesium oxide	mgo
215	MgO^-	magnesium oxide anion	mgo-
216	MgO⁺	magnesium oxide cation	mgo+
217	MgS	magnesium sulfide	mgs
218	MgS^-	magnesium sulfide anion	mgs-
219	MgS⁺	magnesium sulfide cation	mgs+
220	ZnO	zinc monoxide	zno
221	ZnS	Zinc sulfide	zns
222	BeS^-	Beryllium monosulfide anion	bes-
223	BeS⁺	Beryllium monosulfide cation	bes+
224	BO^-	boron monoxide anion	bo-
225	AlO	Aluminum monoxide	alo
226	AlO^-	Aluminum monoxide anion	alo-
227	AlO⁺	aluminum monoxide cation	alo+
228	BS	boron sulfide	bs
229	BS^-	boron monosulfide anion	bs-
230	BS⁺	boron monosulfide cation	bs+
231	AlS	Aluminum sulfide	als
232	AlS^-	aluminum monosulfide anion	als-
233	AlS⁺	aluminum monosulfide cation	als+
234	GaS	Gallium monosulfide	gas
235	BO⁺	boron monoxide cation	bo+
236	CS	carbon monosulfide	cs
237	CS^-	carbon monosulfide anion	cs-
238	CS⁺	carbon monosulfide cation	cs+
239	SiO	Silicon monoxide	sio
240	SiO^-	silicon monoxide anion	sio-
241	SiO⁺	silicon monoxide cation	sio+
242	SiS	silicon monosulfide	sis
243	SiS^-	silicon monosulfide anion	sis-
244	SiS⁺	silicon monosulfide cation	sis+
245	CSe	Carbon monoselenide	cse
246	CSe^-	Carbon monoselenide anion	cse-
247	CSe⁺	Carbon monoselenide cation	cse+
248	GeSe	Germanium monoselenide	gese
249	NS⁺	nitrogen sulfide cation	ns+
250	PO^-	phosphorus monoxide anion	po-
251	PO⁺	phosphorus monoxide cation	po+
252	PS^-	phosphorus monosulfide anion	ps-
253	PS⁺	phosphorus monosulfide cation	ps+
254	AsO	Arsenic monoxide	aso
255	O₂^--	dioxygen dianion	o2--
256	SO^-	sulfur monoxide anion	so-
257	S₂^-	sulfur diatomic anion	s2-
258	S₂⁺	sulfur diatomic cation	s2+
259	SeO^-	selenium monoxide anion	seo-
260	SeO⁺	selenium monoxide cation	seo+
261	SeS	Selenium monosulfide	ses
262	SeS^-	selenium monosulfide anion	ses-
263	SeS⁺	selenium monosulfide cation	ses+
264	TeO	Tellurium monoxide	teo
265	Se₂	Selenium diatomic	se2
266	Se₂^-	selenium diatomic anion	se2-
267	Se₂⁺	selenium diatomic cation	se2+
268	Te₂	Tellurium diatomic	te2
269	NaOH	sodium hydroxide	naoh
270	KOH	Potassium hydroxide	koh
271	MgOH	magnesium hydroxide	mgoh
272	CaOH	Calcium monohydroxide	caoh
273	HBS	hydrogen boron sulfide	hbs
274	HCO	Formyl radical	hco
275	HCO⁺	Formyl cation	hco+
276	HCS	Thioformyl radical	hcs
277	HCS^-	Thioformyl anion	hcs-
278	HCS⁺	Thioformyl cation	hcs+
279	HNO	Nitrosyl hydride	hno
280	HNO^-	Nitrosyl hydride anion	hno-
281	HNS	Sulfur imide	hns
282	HNS^-	Sulfur imide anion	hns-
283	HO₂^-	Hydroperoxy anion	ho2-
284	H₂CSe	Selenoformaldehyde	h2cse
285	H₂Se₂	hydrogen diselenide	h2se2
286	CH₃O	Methoxy radical	ch3o
287	CH₃S	thiomethoxy	ch3s
288	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
289	CH₃SeH	Methane selenol	ch3seh
290	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
291	H₂ONH₃	Water Ammonia Dimer	h2onh3
292	LiCl^-	lithium chloride anion	licl-
293	LiCl⁺	lithium chloride cation	licl+
294	NaF^-	sodium fluoride anion	naf-
295	KF	Potassium Fluoride	kf
296	NaCl^-	sodium chloride anion	nacl-
297	NaCl⁺	sodium chloride cation	nacl+
298	KCl	Potassium Chloride	kcl
299	CuF	Copper monofluoride	cuf
300	LiBr^-	lithium bromide anion	libr-
301	LiBr⁺	lithium bromide cation	libr+
302	CuCl	Copper monochloride	cucl
303	NaBr	Sodium Bromide	nabr
304	NaBr^-	sodium bromide anion	nabr-
305	NaBr⁺	sodium bromide cation	nabr+
306	KBr	Potassium Bromide	kbr
307	LiI	Lithium Iodide	lii
308	NaI	Sodium Iodide	nai
309	KI	Potassium Iodide	ki
310	LiF^-	lithium fluoride anion	lif-
311	BeF	Beryllium monofluoride	bef
312	BeF⁺	Beryllium monofluoride cation	bef+
313	BeCl	beryllium monochloride	becl
314	MgF	Magnesium monofluoride	mgf
315	MgF^-	magnesium fluoride anion	mgf-
316	CaF	Calcium monofluoride	caf
317	MgCl	magnesium monochloride	mgcl
318	MgCl^-	magnesium monochloride anion	mgcl-
319	MgCl⁺	magnesium monochloride cation	mgcl+
320	CaCl	calcium monochloride	cacl
321	ZnF^-	Zinc monofluoride anion	znf-
322	ZnF⁺	Zinc monofluoride cation	znf+
323	ZnCl	Zinc monochloride	zncl
324	BeCl^-	beryllium monochloride anion	becl-
325	BeCl⁺	beryllium monochloride cation	becl+
326	BF^-	Boron monofluoride anion	bf-
327	BF⁺	Boron monofluoride cation	bf+
328	AlF	Aluminum monofluoride	alf
329	AlF^-	Aluminum monofluoride anion	alf-
330	AlF⁺	Aluminum monofluoride cation	alf+
331	BCl	boron monochloride	bcl
332	BCl^-	boron monochloride anion	bcl-
333	BCl⁺	boron monochloride cation	bcl+
334	AlCl^-	aluminum monochloride anion	alcl-
335	AlCl⁺	aluminum monochloride cation	alcl+
336	AlI	Aluminum monoiodide	ali
337	GaBr	Gallium monobromide	gabr
338	CF^-	carbon monofluoride anion	cf-
339	CF⁺	carbon monofluoride cation	cf+
340	CCl	carbon monochloride	ccl
341	CCl^-	carbon monochloride anion	ccl-
342	CCl⁺	carbon monochloride cation	ccl+
343	SiCl	Clorosilylidyne	sicl
344	SiCl^-	silicon monochloride anion	sicl-
345	SiCl⁺	silicon monochloride cation	sicl+
346	GeF	Germanium monofluoride	gef
347	GeCl	Germanium monochloride	gecl
348	NF	nitrogen fluoride	nf
349	NF^-	nitrogen monofluorine anion	nf-
350	NF⁺	nitrogen monofluoirde cation	nf+
351	NCl^-	nitrogen monochloride anion	ncl-
352	NCl⁺	nitrogen monochloride cation	ncl+
353	PF	phosphorus monofluoride	pf
354	PF^-	phosphorus monofluoride anion	pf-
355	PF⁺	phosphorus monofluoride cation	pf+
356	PCl	phosphorus chloride	pcl
357	PCl^-	phosphorus monochloride anion	pcl-
358	PCl⁺	phosphorus monochloride cation	pcl+
359	SbF	Antimony monofluoride	sbf
360	SbCl	Antimony monochloride	sbcl
361	FO^-	flourine oxide anion	fo-
362	FO⁺	fluorine monoxide cation	fo+
363	ClO	Monochlorine monoxide	clo
364	ClO^-	chlorine monoxide anion	clo-
365	ClO⁺	chlorine monoxide cation	clo+
366	SF^-	sulfur monofluoride anion	sf-
367	SF⁺	sulfur monofluoride cation	sf+
368	SCl^-	sulfur monochloride anion	scl-
369	SCl⁺	sulfur monochloride cation	scl+
370	BrO⁺	Bromine monoxide cation	bro+
371	SBr	Sulfur monobromide radical	sbr
372	SBr⁺	Sulfur monobromide cation	sbr+
373	IO	Iodine monoxide	io
374	SeBr	Selenium monobromide	sebr
375	ClF^-	clorine monofluoride anion	clf-
376	BrF^-	bromine fluoride anion	brf-
377	BrF⁺	bromine fluoride cation	brf+
378	BrCl^-	bromine chloride anion	brcl-
379	BrCl⁺	bromine chloride cation	brcl+
380	IF	Iodine monofluoride	if
381	ICl	Iodine monochloride	icl
382	IBr	Iodine monobromide	ibr
383	I₂	Iodine diatomic	i2
384	I₂⁺	Iodine diatomic cation	i2+
385	HSiF	fluorosilylene	hsif
386	HSiCl	Chlorosilylene	hsicl
387	HSiBr	monobromosilylene	hsibr
388	CHBr	bromomethylene	chbr
389	HOF	Hypofluorous acid	hfo
390	DOCl	Hypochlorous acid-d	docl
391	HOI	Hypoiodous acid	hoi
392	FHF	Hydrogen difluoride	fhf
393	FHF^-	Hydrogen difluoride anion	fhf-
394	NH₂F	monofluoroamine	nh2f
395	H₂F₂	Hydrogen fluoride dimer	h2f2
396	CH₃Cl⁺	Methyl chloride cation	ch3cl+
397	SiH₃F	monofluorosilane	sih3f
398	GeH₃F	monofluorogermane	geh3f
399	GeH₃Cl	monochlorogermane	geh3cl
400	CH₃I	methyl iodide	ch3i
401	SiH₃I	Silyl Iodide	sih3i
402	Ne₂	Neon diatomic	ne2
403	C₃⁺	carbon trimer cation	c3+
404	SiC₂	Silicon dicarbide	sic2
405	C₃H₃	Propargyl radical	propargyl
406	C₃H₃^-	Propargyl anion	c3h3-
407	C₃H₃⁺	cyclopropenyl cation	cpr+
408	C₃H₃⁺	Propargyl cation	c3h3+
409	CH₂CCH₂	allene	allene
410	C₃H₅⁺	Allyl cation	allyl+
411	Zn(CH₃)₂	dimethyl zinc	dmz
412	SiH₂(CH₃)₂	dimethylsilane	dms
413	KCN	Potassium cyanide	kcn
414	CuCN	Copper cyanide	cucn
415	AlCN	Aluminum monocyanide	alcn
416	AlNC	Aluminum isocyanide	alnc
417	CNN	Diazocarbene	cnn
418	N₃^-	azide anion	n3-
419	HCNN	diazomethyl radical	hcnn
420	HN₃	hydrogen azide	hn3
421	CH₂N₂	diazirine	ch2n2
422	CH₂NN	diazomethane	ch2nn
423	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
424	CH₃CN⁺	Acetonitrile cation	ch3cn+
425	CH₃NC	methyl isocyanide	ch3nc
426	NHCHNH₂	aminomethanimine	cn2h4
427	C₂H₅N	Aziridine	c2h5n
428	CH₂CHNH₂	aminoethene	aminoethene
429	CH₂NCH₃	N-methylmethanimine	nmm
430	NH₂BHNH₂	diaminoborane	nh2bhnh2
431	CH₃NHCH₃	Dimethylamine	ch3nhch3
432	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
433	Li₂O⁺	dilithium oxide cation	li2o+
434	LiO₂	Lithium dioxide	lio2
435	CNO^-	fulminate	cno-
436	NCO^-	cyanate	nco-
437	SCN	thiocyanato radical	scn
438	SCN^-	thiocyanide anion	scn-
439	BO₂	Boron dioxide	bo2
440	BO₂^-	Boron dioxide anion	bo2-
441	BO₂⁺	Boron dioxide cation	bo2+
442	N₂O⁺	Nitrous oxide cation	n2o+
443	CO₂^-	Carbon dioxide anion	co2-
444	OCS⁺	Carbonyl sulfide cation	cos+
445	SiO₂	silicon dioxide	sio2
446	CS₂^-	Carbon disulfide anion	cs2-
447	CS₂⁺	Carbon disulfide cation	cs2+
448	GeO₂	Germanium dioxide	geo2
449	SCTe	Carbon sulfide Telluride	scte
450	NO₂^-	Nitrogen dioxide anion	no2-
451	PO₂	Phosphorus dioxide	po2
452	PO₂^-	Phosphorus dioxide anion	po2-
453	PO₂⁺	Phosphorus dioxide cation	po2+
454	O₃^-	Ozone anion	o3-
455	O₃⁺	Ozone cation	o3+
456	SO₂^-	Sulfur dioxide anion	so2-
457	SO₂⁺	Sulfur dioxide cation	so2+
458	SSO	Disulfur monoxide	sso
459	S₃^-	Sulfur trimer anion	s3-
460	TeO₂	Tellurium Dioxide	teo2
461	CS₂H⁺	Carbon disulfide, protonated	cs2h+
462	HNCO	Isocyanic acid	hnco
463	HOCN	cyanic acid	hocn
464	HCO₂^-	formate anion	hco2-
465	HNNO	nitrosoazane	hnno
466	HOCO⁺	Hydrocarboxyl cation	hoco+
467	HNO₂	Nitrous acid	hno2
468	HNO₂⁺	nitrous acid cation	hno2+
469	CH₂CO⁺	Ketene cation	ch2co+
470	HCCOH	ethynol	hccoh
471	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
472	CH₂O₂	Dioxirane	diox
473	CH₂CHO	Vinyloxy radical	ch2cho
474	CH₃CO	Acetyl radical	ch3co
475	CH₃CO^-	Acetyl anion	ch3co-
476	CH₃CO⁺	acetyl cation	ch3co+
477	CH₂OOH	CH2OOH radical	ch2ooh
478	CH₃OO	methylperoxy radical	ch3oo
479	CH₃OO^-	methylperoxy anion	ch3oo-
480	CH₃OO⁺	methylperoxy cation	ch3oo+
481	CH₂CHOH	ethenol	ch2choh
482	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
483	CH₃OOH	Methyl peroxide	ch3ooh
484	H₂OH₂CO	water formaldehyde dimer	h2oh2co
485	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
486	CH₃CH₂O	Ethoxy radical	ethoxy
487	CH₃OCH₂	methoxymethyl radical	ch3och2
488	CH₃CH₂OH	Ethanol	etoh
489	CH₃OCH₃	Dimethyl ether	meome
490	CH₃SCH₃	Dimethyl sulfide	mesme
491	CH₃OHH₂O	methanol water dimer	ch3ohh2o
492	H₂OCH₃OH	water methanol dimer	h2och3oh
493	ZnF₂	Zinc difluoride	znf2
494	FCN	Cyanogen fluoride	fcn
495	ClCN	chlorocyanogen	clcn
496	ICN	Cyanogen iodide	icn
497	FBO	Boron monofluoride monoxide	fbo
498	MgCl₂	Magnesium dichloride	mgcl2
499	ZnCl₂	Zinc dichloride	zncl2
500	BeBr₂	Beryllium bromide	bebr2

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

na-

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-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

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

Iodine atom

iodine

100

I^-

Iodine atom anion

iodine-

101

I⁺

Iodine atom cation

iodine+

102

Hydrofluoric acid-d

103

HF^-

hydrogen fluoride anion

hf-

104

HF⁺

hydrogen fluoride cation

hf+

105

DCl

Hydrochloric acid-d

dcl

106

HCl^-

hydrogen chloride anion

hcl-

107

Hydrogen iodide

108

HI⁺

Hydrogen iodide cation

hi+

109

H₂F⁺

dihydrogen fluoride cation

h2f+

110

H₂I⁺

Iodonium

h2i+

111

Ne^-

Neon atom anion

ne-

112

Ar^-

Argon atom anion

ar-

113

Ar⁺

Argon atom cation

ar+

114

Iron atom

115

Xenon atom

116

NeH⁺

neon hydrogen cation

neh+

117

XeH⁺

Xenon, protonated

xeh+

118

Cobalt atom

cobalt

119

Nickel atom

120

Li₂^-

lithium diatomic anion

li2-

121

NaLi

lithium sodium

lina

122

NaLi^-

lithium sodium anion

lina-

123

NaLi⁺

lithium sodium cation

lina+

124

LiK

Lithium Potassium

lik

125

NaK

Sodium Potassium

nak

126

NaK⁺

Sodium Potassium diatomic cation

nak+

127

K₂

Potassium diatomic

128

Cu₂

Copper diatomic

cu2

129

LiBe

Lithium Beryllium

libe

130

LiMg

Lithium magnesium

limg

131

NaBe

Sodium Beryllium

nabe

132

NaMg

Sodium Magnesium

namg

133

Be₂^-

Beryllium diatomic anion

be2-

134

Be₂⁺

Beryllium diatomic cation

be2+

135

Mg₂^-

magnesium diatomic anion

mg2-

136

Mg₂⁺

magnesium diatomic cation

mg2+

137

B₂^-

Boron diatomic anion

b2-

138

Al₂

Aluminum diatomic

al2

139

Al₂^-

aluminum diatomic anion

al2-

140

Al₂⁺

aluminum diatomic cation

al2+

141

BC^-

boron monocarbide anion

bc-

142

BC⁺

boron monocarbide cation

bc+

143

C₂^-

carbon diatomic anion

c2-

144

SiC^-

silicon monocarbide anion

sic-

145

SiC⁺

silicon monocarbide cation

sic+

146

Si₂

Silicon diatomic

si2

147

Si₂^-

silcon diatomic anion

si2-

148

Si₂⁺

silcon diatomic cation

si2+

149

GeC

Germanium monocarbide

gec

150

Ge₂

Germanium diatomic

ge2

151

C₂H⁺

Ethynyl cation

c2h+

152

ZnCH₂

Zinc methylene

znch2

153

CCH₂

vinylidene

154

Si₂H₂

disilyne

si2h2

155

CuCH₃

monomethyl copper

cuch3

156

ZnCH₃

Zinc monomethyl

znch3

157

CH₃CH

methylmethylene

ch3ch

158

CH₂SiH₂

silaethylene

ch2sih2

159

C₂H₅⁺

Ethyl cation

c2h5+

160

C₂H₆⁺

ethane cation

c2h6+

161

CH₃SiH₃

methyl silane

ch3sih3

162

GeH₃CH₃

methyl germane

geh3ch3

163

C₂H₇⁺

Ethane, protonated

c2h7+

164

LiN

Lithium Nitride

lin

165

LiN⁺

Lithium Nitride cation

lin+

166

BeN^-

Beryllium mononitride anion

ben-

167

BN^-

boron nitride anion

bn-

168

AlN^-

aluminum mononitride anion

aln-

169

AlN⁺

aluminum mononitride cation

aln+

170

BN⁺

boron nitride cation

bn+

171

AlN

Aluminum nitride

aln

172

CN⁺

Cyano cation

cn+

173

Carbon monophosphide

174

CP^-

carbon monophosphide anion

cp-

175

CP⁺

carbon monophosphide cation

cp+

176

SiN

Silicon nitride

sin

177

SiN^-

silicon mononitride anion

sin-

178

SiN⁺

silicon mononitride cation

sin+

179

SiP^-

Silicon monophosphide anion

sip-

180

SiP⁺

Silicon monophosphide cation

sip+

181

TiN

Titanium mononitride

tin

182

Phosphorus mononitride

183

PN^-

phosphorus nitride anion

pn-

184

PN⁺

phosphorus nitride cation

pn+

185

P₂^-

phosphorus diatomic anion

p2-

186

P₂⁺

phosphorus diatomic cation

p2+

187

SbN

Antimony nitride

sbn

188

As₂

Arsenic diatomic

as2

189

HNB

hydrogen nitrogen boron

hnb

190

HNC

hydrogen isocyanide

hnc

191

HCN^-

Hydrogen cyanide anion

hcn-

192

HCP

Phosphaethyne

hcp

193

HCP⁺

Phosphaethyne cation

hcp+

194

NNH

Dinitrogen monohydride

nnh

195

HPO

Hydrogen phosphorus oxide

hpo

196

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

197

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

198

H₂CN⁺

hydrocyanonium cation

h2cn+

199

HCNH⁺

N-protonated HCN

hcnh+

200

H₂NN

Isodiazene

h2nn

201

P₂H₄

Diphosphine

p2h4

202

CH₃PH₂

Methyl phosphine

ch3ph2

203

CH₃NH₃⁺

protonated methylamine

ch3nh3+

204

LiO^-

lithium oxide anion

lio-

205

LiO⁺

lithium oxide cation

lio+

206

NaO^-

sodium oxide anion

nao-

207

NaO⁺

sodium oxide cation

nao+

208

Potassium monoxide

209

KO⁺

Potassium monoxide cation

ko+

210

CuO

Copper Monoxide

cuo

211

LiSe

Lithium monoselenide

lise

212

BeO^-

Beryllium monoxide anion

beo-

213

BeS

beryllium sulfide

bes

214

MgO

magnesium oxide

mgo

215

MgO^-

magnesium oxide anion

mgo-

216

MgO⁺

magnesium oxide cation

mgo+

217

MgS

magnesium sulfide

mgs

218

MgS^-

magnesium sulfide anion

mgs-

219

MgS⁺

magnesium sulfide cation

mgs+

220

ZnO

zinc monoxide

zno

221

ZnS

Zinc sulfide

zns

222

BeS^-

Beryllium monosulfide anion

bes-

223

BeS⁺

Beryllium monosulfide cation

bes+

224

BO^-

boron monoxide anion

bo-

225

AlO

Aluminum monoxide

alo

226

AlO^-

Aluminum monoxide anion

alo-

227

AlO⁺

aluminum monoxide cation

alo+

228

boron sulfide

229

BS^-

boron monosulfide anion

bs-

230

BS⁺

boron monosulfide cation

bs+

231

AlS

Aluminum sulfide

als

232

AlS^-

aluminum monosulfide anion

als-

233

AlS⁺

aluminum monosulfide cation

als+

234

GaS

Gallium monosulfide

gas

235

BO⁺

boron monoxide cation

bo+

236

carbon monosulfide

237

CS^-

carbon monosulfide anion

cs-

238

CS⁺

carbon monosulfide cation

cs+

239

SiO

Silicon monoxide

sio

240

SiO^-

silicon monoxide anion

sio-

241

SiO⁺

silicon monoxide cation

sio+

242

SiS

silicon monosulfide

sis

243

SiS^-

silicon monosulfide anion

sis-

244

SiS⁺

silicon monosulfide cation

sis+

245

CSe

Carbon monoselenide

cse

246

CSe^-

Carbon monoselenide anion

cse-

247

CSe⁺

Carbon monoselenide cation

cse+

248

GeSe

Germanium monoselenide

gese

249

NS⁺

nitrogen sulfide cation

ns+

250

PO^-

phosphorus monoxide anion

po-

251

PO⁺

phosphorus monoxide cation

po+

252

PS^-

phosphorus monosulfide anion

ps-

253

PS⁺

phosphorus monosulfide cation

ps+

254

AsO

Arsenic monoxide

aso

255

O₂^--

dioxygen dianion

o2--

256

SO^-

sulfur monoxide anion

so-

257

S₂^-

sulfur diatomic anion

s2-

258

S₂⁺

sulfur diatomic cation

s2+

259

SeO^-

selenium monoxide anion

seo-

260

SeO⁺

selenium monoxide cation

seo+

261

SeS

Selenium monosulfide

ses

262

SeS^-

selenium monosulfide anion

ses-

263

SeS⁺

selenium monosulfide cation

ses+

264

TeO

Tellurium monoxide

teo

265

Se₂

Selenium diatomic

se2

266

Se₂^-

selenium diatomic anion

se2-

267

Se₂⁺

selenium diatomic cation

se2+

268

Te₂

Tellurium diatomic

te2

269

NaOH

sodium hydroxide

naoh

270

KOH

Potassium hydroxide

koh

271

MgOH

magnesium hydroxide

mgoh

272

CaOH

Calcium monohydroxide

caoh

273

HBS

hydrogen boron sulfide

hbs

274

HCO

Formyl radical

hco

275

HCO⁺

Formyl cation

hco+

276

HCS

Thioformyl radical

hcs

277

HCS^-

Thioformyl anion

hcs-

278

HCS⁺

Thioformyl cation

hcs+

279

HNO

Nitrosyl hydride

hno

280

HNO^-

Nitrosyl hydride anion

hno-

281

HNS

Sulfur imide

hns

282

HNS^-

Sulfur imide anion

hns-

283

HO₂^-

Hydroperoxy anion

ho2-

284

H₂CSe

Selenoformaldehyde

h2cse

285

H₂Se₂

hydrogen diselenide

h2se2

286

CH₃O

Methoxy radical

ch3o

287

CH₃S

thiomethoxy

ch3s

288

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

289

CH₃SeH

Methane selenol

ch3seh

290

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

291

H₂ONH₃

Water Ammonia Dimer

h2onh3

292

LiCl^-

lithium chloride anion

licl-

293

LiCl⁺

lithium chloride cation

licl+

294

NaF^-

sodium fluoride anion

naf-

295

Potassium Fluoride

296

NaCl^-

sodium chloride anion

nacl-

297

NaCl⁺

sodium chloride cation

nacl+

298

KCl

Potassium Chloride

kcl

299

CuF

Copper monofluoride

cuf

300

LiBr^-

lithium bromide anion

libr-

301

LiBr⁺

lithium bromide cation

libr+

302

CuCl

Copper monochloride

cucl

303

NaBr

Sodium Bromide

nabr

304

NaBr^-

sodium bromide anion

nabr-

305

NaBr⁺

sodium bromide cation

nabr+

306

KBr

Potassium Bromide

kbr

307

LiI

Lithium Iodide

lii

308

NaI

Sodium Iodide

nai

309

Potassium Iodide

310

LiF^-

lithium fluoride anion

lif-

311

BeF

Beryllium monofluoride

bef

312

BeF⁺

Beryllium monofluoride cation

bef+

313

BeCl

beryllium monochloride

becl

314

MgF

Magnesium monofluoride

mgf

315

MgF^-

magnesium fluoride anion

mgf-

316

CaF

Calcium monofluoride

caf

317

MgCl

magnesium monochloride

mgcl

318

MgCl^-

magnesium monochloride anion

mgcl-

319

MgCl⁺

magnesium monochloride cation

mgcl+

320

CaCl

calcium monochloride

cacl

321

ZnF^-

Zinc monofluoride anion

znf-

322

ZnF⁺

Zinc monofluoride cation

znf+

323

ZnCl

Zinc monochloride

zncl

324

BeCl^-

beryllium monochloride anion

becl-

325

BeCl⁺

beryllium monochloride cation

becl+

326

BF^-

Boron monofluoride anion

bf-

327

BF⁺

Boron monofluoride cation

bf+

328

AlF

Aluminum monofluoride

alf

329

AlF^-

Aluminum monofluoride anion

alf-

330

AlF⁺

Aluminum monofluoride cation

alf+

331

BCl

boron monochloride

bcl

332

BCl^-

boron monochloride anion

bcl-

333

BCl⁺

boron monochloride cation

bcl+

334

AlCl^-

aluminum monochloride anion

alcl-

335

AlCl⁺

aluminum monochloride cation

alcl+

336

AlI

Aluminum monoiodide

ali

337

GaBr

Gallium monobromide

gabr

338

CF^-

carbon monofluoride anion

cf-

339

CF⁺

carbon monofluoride cation

cf+

340

CCl

carbon monochloride

ccl

341

CCl^-

carbon monochloride anion

ccl-

342

CCl⁺

carbon monochloride cation

ccl+

343

SiCl

Clorosilylidyne

sicl

344

SiCl^-

silicon monochloride anion

sicl-

345

SiCl⁺

silicon monochloride cation

sicl+

346

GeF

Germanium monofluoride

gef

347

GeCl

Germanium monochloride

gecl

348

nitrogen fluoride

349

NF^-

nitrogen monofluorine anion

nf-

350

NF⁺

nitrogen monofluoirde cation

nf+

351

NCl^-

nitrogen monochloride anion

ncl-

352

NCl⁺

nitrogen monochloride cation

ncl+

353

phosphorus monofluoride

354

PF^-

phosphorus monofluoride anion

pf-

355

PF⁺

phosphorus monofluoride cation

pf+

356

PCl

phosphorus chloride

pcl

357

PCl^-

phosphorus monochloride anion

pcl-

358

PCl⁺

phosphorus monochloride cation

pcl+

359

SbF

Antimony monofluoride

sbf

360

SbCl

Antimony monochloride

sbcl

361

FO^-

flourine oxide anion

fo-

362

FO⁺

fluorine monoxide cation

fo+

363

ClO

Monochlorine monoxide

clo

364

ClO^-

chlorine monoxide anion

clo-

365

ClO⁺

chlorine monoxide cation

clo+

366

SF^-

sulfur monofluoride anion

sf-

367

SF⁺

sulfur monofluoride cation

sf+

368

SCl^-

sulfur monochloride anion

scl-

369

SCl⁺

sulfur monochloride cation

scl+

370

BrO⁺

Bromine monoxide cation

bro+

371

SBr

Sulfur monobromide radical

sbr

372

SBr⁺

Sulfur monobromide cation

sbr+

373

Iodine monoxide

374

SeBr

Selenium monobromide

sebr

375

ClF^-

clorine monofluoride anion

clf-

376

BrF^-

bromine fluoride anion

brf-

377

BrF⁺

bromine fluoride cation

brf+

378

BrCl^-

bromine chloride anion

brcl-

379

BrCl⁺

bromine chloride cation

brcl+

380

Iodine monofluoride

381

ICl

Iodine monochloride

icl

382

IBr

Iodine monobromide

ibr

383

I₂

Iodine diatomic

384

I₂⁺

Iodine diatomic cation

i2+

385

HSiF

fluorosilylene

hsif

386

HSiCl

Chlorosilylene

hsicl

387

HSiBr

monobromosilylene

hsibr

388

CHBr

bromomethylene

chbr

389

HOF

Hypofluorous acid

hfo

390

DOCl

Hypochlorous acid-d

docl

391

HOI

Hypoiodous acid

hoi

392

FHF

Hydrogen difluoride

fhf

393

FHF^-

Hydrogen difluoride anion

fhf-

394

NH₂F

monofluoroamine

nh2f

395

H₂F₂

Hydrogen fluoride dimer

h2f2

396

CH₃Cl⁺

Methyl chloride cation

ch3cl+

397

SiH₃F

monofluorosilane

sih3f

398

GeH₃F

monofluorogermane

geh3f

399

GeH₃Cl

monochlorogermane

geh3cl

400

CH₃I

methyl iodide

ch3i

401

SiH₃I

Silyl Iodide

sih3i

402

Ne₂

Neon diatomic

ne2

403

C₃⁺

carbon trimer cation

c3+

404

SiC₂

Silicon dicarbide

sic2

405

C₃H₃

Propargyl radical

propargyl

406

C₃H₃^-

Propargyl anion

c3h3-

407

C₃H₃⁺

cyclopropenyl cation

cpr+

408

C₃H₃⁺

Propargyl cation

c3h3+

409

CH₂CCH₂

allene

410

C₃H₅⁺

Allyl cation

allyl+

411

Zn(CH₃)₂

dimethyl zinc

dmz

412

SiH₂(CH₃)₂

dimethylsilane

dms

413

KCN

Potassium cyanide

kcn

414

CuCN

Copper cyanide

cucn

415

AlCN

Aluminum monocyanide

alcn

416

AlNC

Aluminum isocyanide

alnc

417

CNN

Diazocarbene

cnn

418

N₃^-

azide anion

n3-

419

HCNN

diazomethyl radical

hcnn

420

HN₃

hydrogen azide

hn3

421

CH₂N₂

diazirine

ch2n2

422

CH₂NN

diazomethane

ch2nn

423

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

424

CH₃CN⁺

Acetonitrile cation

ch3cn+

425

CH₃NC

methyl isocyanide

ch3nc

426

NHCHNH₂

aminomethanimine

cn2h4

427

C₂H₅N

Aziridine

c2h5n

428

CH₂CHNH₂

aminoethene

429

CH₂NCH₃

N-methylmethanimine

nmm

430

NH₂BHNH₂

diaminoborane

nh2bhnh2

431

CH₃NHCH₃

Dimethylamine

ch3nhch3

432

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

433

Li₂O⁺

dilithium oxide cation

li2o+

434

LiO₂

Lithium dioxide

lio2

435

CNO^-

fulminate

cno-

436

NCO^-

cyanate

nco-

437

SCN

thiocyanato radical

scn

438

SCN^-

thiocyanide anion

scn-

439

BO₂

Boron dioxide

bo2

440

BO₂^-

Boron dioxide anion

bo2-

441

BO₂⁺

Boron dioxide cation

bo2+

442

N₂O⁺

Nitrous oxide cation

n2o+

443

CO₂^-

Carbon dioxide anion

co2-

444

OCS⁺

Carbonyl sulfide cation

cos+

445

SiO₂

silicon dioxide

sio2

446

CS₂^-

Carbon disulfide anion

cs2-

447

CS₂⁺

Carbon disulfide cation

cs2+

448

GeO₂

Germanium dioxide

geo2

449

SCTe

Carbon sulfide Telluride

scte

450

NO₂^-

Nitrogen dioxide anion

no2-

451

PO₂

Phosphorus dioxide

po2

452

PO₂^-

Phosphorus dioxide anion

po2-

453

PO₂⁺

Phosphorus dioxide cation

po2+

454

O₃^-

Ozone anion

o3-

455

O₃⁺

Ozone cation

o3+

456

SO₂^-

Sulfur dioxide anion

so2-

457

SO₂⁺

Sulfur dioxide cation

so2+

458

SSO

Disulfur monoxide

sso

459

S₃^-

Sulfur trimer anion

s3-

460

TeO₂

Tellurium Dioxide

teo2

461

CS₂H⁺

Carbon disulfide, protonated

cs2h+

462

HNCO

Isocyanic acid

hnco

463

HOCN

cyanic acid

hocn

464

HCO₂^-

formate anion

hco2-

465

HNNO

nitrosoazane

hnno

466

HOCO⁺

Hydrocarboxyl cation

hoco+

467

HNO₂

Nitrous acid

hno2

468

HNO₂⁺

nitrous acid cation

hno2+

469

CH₂CO⁺

Ketene cation

ch2co+

470

HCCOH

ethynol

hccoh

471

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

472

CH₂O₂

Dioxirane

diox

473

CH₂CHO

Vinyloxy radical

ch2cho

474

CH₃CO

Acetyl radical

ch3co

475

CH₃CO^-

Acetyl anion

ch3co-

476

CH₃CO⁺

acetyl cation

ch3co+

477

CH₂OOH

CH2OOH radical

ch2ooh

478

CH₃OO

methylperoxy radical

ch3oo

479

CH₃OO^-

methylperoxy anion

ch3oo-

480

CH₃OO⁺

methylperoxy cation

ch3oo+

481

CH₂CHOH

ethenol

ch2choh

482

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

483

CH₃OOH

Methyl peroxide

ch3ooh

484

H₂OH₂CO

water formaldehyde dimer

h2oh2co

485

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

486

CH₃CH₂O

Ethoxy radical

ethoxy

487

CH₃OCH₂

methoxymethyl radical

ch3och2

488

CH₃CH₂OH

Ethanol

etoh

489

CH₃OCH₃

Dimethyl ether

meome

490

CH₃SCH₃

Dimethyl sulfide

mesme

491

CH₃OHH₂O

methanol water dimer

ch3ohh2o

492

H₂OCH₃OH

water methanol dimer

h2och3oh

493

ZnF₂

Zinc difluoride

znf2

494

FCN

Cyanogen fluoride

fcn

495

ClCN

chlorocyanogen

clcn

496

ICN

Cyanogen iodide

icn

497

FBO

Boron monofluoride monoxide

fbo

498

MgCl₂

Magnesium dichloride

mgcl2

499

ZnCl₂

Zinc dichloride

zncl2

500

BeBr₂

Beryllium bromide

bebr2

501

CaF₂

Calcium difluoride

caf2

502

FNO

Nitrosyl fluoride

fno

503

ClNO

Nitrosyl chloride

clno

504

BrNO

Nitrosyl bromide

brno

505

INO

Nitrosyl iodide

ino

506

CF₂^-

Difluoromethylene anion

cf2-

507

CF₂⁺

Difluoromethylene cation

cf2+

508

SiF₂

Silicon difluoride

sif2

509

CCl₂

dichloromethylene

ccl2

510

CCl₂^-

dichloromethylene anion

ccl2-

511

CCl₂⁺

dichloromethylene cation

ccl2+

512

SiCl₂

Dichlorosilylene

sicl2

513

GeCl₂

Germanium dichloride

gecl2

514

FOO

Dioxygen monofluoride radical

foo

515

FOO⁺

Fluorine dioxide cation

foo+

516

ClOO

chloroperoxy radical

cloo

517

ClOO⁺

chloroperoxy cation

cloo+

518

OClO

Chlorine dioxide

oclo

519

OClO⁺

Chlorine dioxide cation

oclo+

520

ClS₂

Sulfur chloride

cls2

521

OBrO

Bromine dioxide radical

obro

522

NF₂

Difluoroamino radical

nf2

523

NF₂⁺

Difluoroamino cation

nf2+

524

PF₂⁺

Phosphorus difluoride cation

pf2+

525

F₂O

Difluorine monoxide

f2o

526

SF₂⁺

sulfur difluoride cation

sf2+

527

Cl₂O

Dichlorine monoxide

cl2o

528

SeF₂

Selenium difluoride

sef2

529

BrOCl

Bromine hypochlorite

brocl

530

SeCl₂

Selenium Dichloride

secl2

531

SBr₂

Sulfur dibromide

sbr2

532

SeBr₂

Selenium dibromide

sebr2

533

BrOBr

Bromine oxide

brobr

534

Br₃^-

tribromide anion

br3-

535

I₃^-

triiodide

i3-

536

HCCF

Fluoroacetylene

hccf

537

HCCF⁺

fluoroacetylene cation

hccf+

538

HFCO

formyl fluoride

hfco

539

COHCl

Formyl chloride

cohcl

540

COHBr

Formyl bromide

cohbr

541

BHF₂

Difluoroborane

bhf2

542

BHCl₂

Borane, dichloro-

bhcl2

543

CHF₂

difluoromethyl radical

chf2

544

HOClO

Chlorous acid

hoclo

545

CH₂F₂

Methane, difluoro-

ch2f2

546

CH₂FCl

fluorochloromethane

ch2fcl

547

CH₂FI

fluoroiodomethane

ch2fi

548

CH₂ClI

chloroiodomethane

ch2cli

549

CH₂BrI

bromoiodomethane

ch2bri

550

CH₂I₂

Diiodomethane

ch2i2

551

CH₂CHF

Ethene, fluoro-

ch2chf

552

CH₂CHF⁺

fluoroethene cation

ch2chf+

553

C₂H₃Cl

Ethene, chloro-

ch2chcl

554

C₂H₃Br

vinyl bromide

c2h3br

555

C₂H₃I

Vinyl iodide

c2h3i

556

CH₃OCl

methyl hypochlorite

ch3ocl

557

C₂H₅F

fluoroethane

c2h5f

558

CH₃CH₂Cl

Ethyl chloride

c2h5cl

559

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

560

C₂H₅Br

Ethyl bromide

etbr

561

C₂H₅I

Ethyl iodide

c2h5i

562

XeF₂

Xenon difluoride

xef2

563

C₄⁺

Carbon tetramer cation

c4+

564

C₂H₃CCH

1-Buten-3-yne

c2h3cch

565

H₂CCCCH₂

Butatriene

h2cccch2

566

C₄H₆

Cyclobutene

c822355

567

C₄H₆

Methylenecyclopropane

c6142730

568

CH₂CCHCH₃

1,2-Butadiene

butad12

569

CH₃CCCH₃

2-Butyne

c503173

570

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

571

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

572

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

573

B(CH₃)₃

trimethylborane

bme3

574

Al(CH₃)₃

trimethyl aluminum

tma

575

C(CH₃)₃

Tert-butyl radical

tbutyl

576

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

577

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

578

CH₃CH(CH₃)CH₃

Isobutane

isobutane

579

SiH(CH₃)₃

trimethylsilane

trimsi

580

C₂N₂⁺

Cyanogen cation

c2n2+

581

P₄

Phosphorus tetramer

582

HCCCN

Cyanoacetylene

hcccn

583

C₃H₃N

acrylonitrile

ch2chcn

584

C₂H₅CN

ethyl cyanide

c2h5cn

585

CH₅N₃

Guanidine

guanidine

586

CH₆N₃⁺

guanidinium

ch6n3+

587

C₃H₇N

Cyclopropylamine

cpram

588

C₃H₇N

Azetidine

azet

589

C₂H₈N₂

Ethylenediamine

ethdiam

590

CH₃NHNHCH₃

dimethyl hydrazine

dmh

591

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

592

N(CH₃)₃

Trimethylamine

trimeam

593

As(CH₃)₃

trimethyl arsine

tmas

594

Li₂O₂

dilithium dioxide

li2o2

595

Na₂O₂

disodium dioxide

na2o2

596

K₂O₂

dipotassium dioxide

k2o2

597

B₂O₂

Diboron dioxide

b2o2

598

CO₃^--

carbonate

co3--

599

NO₃

Nitrogen trioxide

no3

600

SO₃^-

Sulfur trioxide anion

so3-

601

SO₃^--

Sulfate dianion

so3--

602

SO₃⁺

Sulfur trioxide cation

so3+

603

TeO₃

Tellurium trioxide

teo3

604

HCO₃^-

bicarbonate anion

hco3-

605

HNO₃

Nitric acid

hno3

606

HSO₃

Hydroxysulfonyl radical

hso3

607

C₂H₂CO

cyclopropenone

c2h2co

608

HCCCHO

2-propynal

hcccho

609

C₂H₂O₂

Ethanedial

c2h2o2

610

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

611

H₂CO₃

Carbonic acid

h2co3

612

H₂CS₃

thiocarbonic acid

h2cs3

613

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

614

C₂H₃NO

Nitrosoethylene

c2h3no

615

CH₃COO^-

acetate anion

ch3coo-

616

CH₃ONO

Methyl nitrite

ch3ono

617

H₃BO₃

Boric acid

h3bo3

618

H₃CO₃⁺

carbonic acid, protonated

h3co3+

619

C₃H₄O

2-Propyn-1-ol

c107197

620

C₃H₄O

allenol

c9000071

621

C₃H₄O

Cyclopropanone

cpone

622

C₃H₄O

Methylketene

c6004440

623

CH₂CHCHO

Acrolein

c3h4o

624

NH₂CONH₂⁺

Urea cation

urea+

625

NH₂CSNH₂

Thiourea

thiourea

626

C₂H₄O₂

1,3-dioxetane

c2h4o2

627

CH₃COOH

Acetic acid

ch3cooh

628

CH₃OCHO

methyl formate

ch3ocho

629

CHOCH₂OH

hydroxy acetaldehyde

haa

630

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

631

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

632

HCOOHH₂O

Formic acid water dimer

hcoohh2o

633

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

634

CH₃CONH₂

Acetamide

acetamide

635

C₂H₅OO

ethylperoxy radical

c2h5oo

636

C₃H₆O

Propylene oxide

prox

637

CH₃COCH₃

Acetone

acetone

638

C₃H₆S

Thietane

thietane

639

C₃H₆S

Thiirane, methyl-

methiirane

640

C₂H₆O₂

1,2-Ethanediol

ethdiol

641

CH₃OOCH₃

dimethylperoxide

dmp

642

CH₃SOCH₃

Dimethyl sulfoxide

dmso

643

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

644

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

645

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

646

C₃H₇OH

1-Propanol

proh

647

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

648

C₃H₇SH

1-Propanethiol

prsh

649

CH₃CHSHCH₃

2-Propanethiol

isoprsh

650

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

651

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

652

Na₂F₂

Sodium Fluoride Dimer

na2f2

653

Na₂Cl₂

Disodium dichloride

na2cl2

654

C₂F₂

difluoroacetylene

c2f2

655

C₂Cl₂

dichloroacetylene

c2cl2

656

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

657

ClNO₂

Nitryl chloride

clno2

658

BrONO

Bromine nitrite

brono

659

N₂F₂

(Z)-Difluorodiazene

n2f2_z

660

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

661

CF₂O

Carbonic difluoride

f2co

662

COFCl

Carbonic chloride fluoride

cofcl

663

CCl₂O

Phosgene

cl2co

664

COBr₂

Carbonic dibromide

cobr2

665

BF₃^-

Borane, trifluoro- anion

bf3-

666

BClF₂

Chlorodifluoroborane

bclf2

667

AlF₂Cl

Aluminum chloride difluoride

alclf2

668

AlFCl₂

Aluminum dichloride fluoride

alcl2f

669

AlCl₃

Aluminum trichloride

alcl3

670

AlBr₃

Aluminum Bromide

albr3

671

ClO₃

Chlorine trioxide

clo3

672

ClO₃^-

chlorate anion

clo3-

673

BrO₃^-

Bromate anion

bro3-

674

CF₃

Trifluoromethyl radical

cf3

675

CCl₃

Trichloromethyl radical

ccl3

676

CCl₃^-

Trichloromethyl anion

ccl3-

677

CCl₃⁺

Trichloromethyl cation

ccl3+

678

SiCl₃

trichlorosilyl radical

sicl3

679

SiCl₃⁺

trichlorosilyl cation

sicl3+

680

FOOF

Perfluoroperoxide

foof

681

FSSF

Difluorodisulfane

fssf

682

S₂F₂

Thio-thionyl fluoride

s2f2

683

SOCl₂

thionyl chloride

socl2

684

SeOCl₂

selenium oxychloride

seocl2

685

NF₃

Nitrogen trifluoride

nf3

686

NF₃^-

Nitrogen trifluoride anion

nf3-

687

NF₃⁺

Nitrogen trifluoride cation

nf3+

688

PF₃

Phosphorus trifluoride

pf3

689

AsF₃

Arsenic trifluoride

asf3

690

PCl₃

Phosphorus trichloride

pcl3

691

SbF₃

Antimony Trifluoride

sbf3

692

SbCl₃

Antimony Trichloride

sbcl3

693

AsBr₃

Arsenic tribromide

asbr3

694

NI₃

Nitrogen triiodide

ni3

695

PI₃

Phosphorus triiodide

pi3

696

ClSSCl

Disulfur dichloride

s2cl2

697

BrF₃

Bromine trifluoride

brf3

698

IF₃

iodone trifluoride

if3

699

CHF₃

Methane, trifluoro-

chf3

700

CHF₂Cl

difluorochloromethane

chf2cl

701

CHFCl₂

fluorodichloromethane

chfcl2

702

CHCl₃

Chloroform

chcl3

703

SiHCl₃

Trichlorosilane

sihcl3

704

CHBrCl₂

Methane, bromodichloro-

chbrcl2

705

CHF₂I

difluoroiodomethane

chf2i

706

CHFClI

fluorochloroiodomethane

chfcli

707

CHCl₂I

dichloroiodomethane

chcl2i

708

CHClBr₂

Methane, dibromochloro-

chclbr2

709

CHBr₃

bromoform

chbr3

710

CHI₃

Iodoform

chi3

711

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

712

C₂H₂F₂

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

c2h2f2e

713

C₂H₂F₂

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

c2h2f2z

714

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

715

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

716

CHClCHCl

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

chclchcle

717

CHClCHCl

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

chclchclz

718

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

719

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

720

CH₃COF

Acetyl fluoride

ch3cof

721

CH₂ClCHO

chloroacetaldehyde

ch2clcho

722

CH₃COCl

Acetyl Chloride

ch3cocl

723

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

724

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

725

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

726

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

727

CH₂CFCH₃

2-fluoropropene

2fpro

728

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

729

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

730

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

731

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

732

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

733

CH₃CH₂CH₂Br

n-propyl bromide

prbr

734

CH₃CHBrCH₃

i-propyl bromide

iprbr

735

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

736

C₅H₅

cyclopentadienyl radical

c5h5

737

C₅H₅^-

cylopentadienyl anion

c5h5-

738

C₅H₆

1,3-Cyclopentadiene

c542927

739

C₅H₆

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

c78808

740

C₅H₆

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

c2004695

741

C₅H₆

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

c1574409

742

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

743

C₅H₆

Cyclopropylacetylene

c6746947

744

C₅H₇

1,3-pentadienyl radical

pdyl

745

C₅H₇

cyclopentenyl radical

cpyl

746

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

747

C₅H₈

1,2-Pentadiene

c591957

748

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

749

C₅H₈

1,3-Pentadiene, (E)-

c2004708

750

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

751

C₅H₈

1,4-Pentadiene

c591935

752

C₅H₈

1-pentyne

a1pentyne

753

C₅H₈

2,3-Pentadiene

c591968

754

C₅H₈

Cyclobutane, methylene-

c1120565

755

C₅H₈

Cyclopentene

c142290

756

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

757

C₅H₁₀

1-Butene, 2-methyl-

c563462

758

C₅H₁₀

2-Butene, 2-methyl-

c513359

759

C₅H₁₀

2-Pentene, (E)-

c646048

760

C₅H₁₀

2-Pentene, (Z)-

c627203

761

C₅H₁₀

Cyclopentane

c287923

762

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

763

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

764

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

765

C₅H₁₂

Butane, 2-methyl-

buta2

766

C₅H₁₂

Pentane

pentane

767

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

768

Si(CH₃)₄

tetramethylsilane

tms

769

N₂O₃

Dinitrogen trioxide

n2o3

770

C₃H₂N₂

Malononitrile

c3h2n2

771

C₂H₃N₃

1H-1,2,4-Triazole

c288880

772

C₃H₄N₂

1H-Pyrazole

1hpyraz

773

C₄H₅N

(E)-2-Butenenitrile

c627269

774

C₄H₅N

(Z)-2-Butenenitrile

c1190767

775

C₄H₅N

2H-pyrrole

pyrrole2

776

C₄H₅N

3H-pyrrole

pyrrole3

777

C₄H₅N

Cyclopropanecarbonitrile

c5500210

778

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

779

C₃H₆N₂

3-Aminopropionitrile

c151188

780

C₅H₈

Bicyclo[2.1.0]pentane

c185944

781

C₅H₈

Spiropentane

c157404

782

C₄H₉N

Cyclobutylamine

cbam

783

C₄H₉N

Pyrrolidine

pyrrolidine

784

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

785

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

786

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

787

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

788

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

789

C₃O₂⁺

Carbon suboxide cation

c3o2+

790

B₂O₃

diboron trioxide

b2o3

791

CaCO₃

Calcium Carbonate

caco3

792

PO₄^---

phosphate

po4---

793

SO₄^--

sulfate

so4--

794

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

795

CHOCOOH

oxo acetic acid

oaa

796

H₂SO₄

Sulfuric acid

h2so4

797

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

798

CH₃NO₃

Methyl nitrate

ch3no3

799

H₃PO₄

Phosphoric Acid

h3po4

800

C₄H₄O

Furan

furan

801

C₄H₄O⁺

Furan cation

furan+

802

C₄H₄S

Thiophene

furans

803

C₃H₄O₂

β–Propiolactone

beta

804

C₃H₄O₂

2-Propenoic acid

propenoic2

805

C₃H₄O₂

propanedial

806

C₃H₄O₂

propenalol

807

C₂H₄O₃

trioxolane124

triox

808

HOCH₂COOH

Hydroxyacetic acid

hac

809

CH₂CHCONH₂

Acrylamide

c79061

810

CH₅N₃S

Hydrazinecarbothioamide

c79196

811

H₂NCH₂COOH

Glycine

glycine

812

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

813

C₄H₆O

cis-2-butenal

butenal2c

814

C₄H₆O

Cyclobutanone

cbutone

815

C₄H₆O

Furan, 2,3-dihydro-

furan23h

816

C₄H₆O

Furan, 2,5-dihydro-

furan25h

817

CHOCHCHCH₃

2-Butenal

butenal2

818

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

819

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

820

C₂H₆N₂O

Urea, methyl-

c598505

821

C₃H₆O₂

1,3-Dioxolane

dioxolane

822

CH₃CH₂COOH

Propanoic Acid

propanoic

823

CH₃COOCH₃

methyl acetate

aame

824

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

825

C₃H₇NO

dimethylformamide

dmf

826

C₃H₇NO

Propanamide

propanam

827

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

828

C₄H₈O

Cyclobutanol

c2919235

829

C₄H₈O

Furan, tetrahydro-

thf

830

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

831

CH₃COCH₂CH₃

2-Butanone

buta2one

832

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

833

CHOCH₂CH₂CH₃

Butanal

butanal

834

C₃H₈O₂

1,3-Propanediol

c504632

835

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

836

C₃H₈O₂

Methane, dimethoxy-

c109875

837

C₃H₈O₂

Propylene glycol

c57556

838

C₃H₈S₂

1,3-Propanedithiol

c109808

839

C₄H₁₀O

1-Butanol

butanol1

840

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

841

C₄H₁₀O

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

butanol2

842

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

843

C₄H₁₀O

Ethoxy ethane

etoet

844

C₄H₁₀O

Propane, 2-methoxy-

c598538

845

C₄H₁₀O⁺

1-Butanol cation

butanol1+

846

C₂H₅SC₂H₅

Diethyl sulfide

etset

847

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

848

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

849

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

850

FNO₃

Fluorine nitrate

fno3

851

ClONO₂

Chlorine nitrate

clono2

852

TiCl₄

Titanium tetrachloride

ticl4

853

ClO₄^-

perchlorate anion

clo4-

854

BF₄^-

tetrafluoroboron anion

bf4-

855

ClFO₃

Perchloryl fluoride

clfo3

856

SO₂F₂

Sulfuryl fluoride

so2f2

857

SO₂Cl₂

Sulfuryl chloride

so2cl2

858

F₃NO

Nitrogen trifluoride oxide

f3no

859

F₃PO

Phosphoryl fluoride

pf3o

860

Cl₃PO

Phosphoryl chloride

pcl3o

861

CF₄

Carbon tetrafluoride

cf4

862

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

863

SiF₄

Silicon tetrafluoride

sif4

864

CF₂Cl₂

difluorodichloromethane

cf2cl2

865

CFCl₃

Trichloromonofluoromethane

cfcl3

866

GeF₄

Germanium tetrafluoride

gef4

867

CCl₄

Carbon tetrachloride

ccl4

868

CCl₄⁺

Carbon tetrachloride cation

ccl4+

869

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

870

SiCl₄

Silane, tetrachloro-

sicl4

871

CF₃I

trifluoroiodomethane

cf3i

872

CBrCl₃

Methane, bromotrichloro-

cbrcl3

873

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

874

GeCl₄

Germanium Tetrachloride

gecl4

875

CCl₃I

trichloroiodomethane

ccl3i

876

CFClBrI

fluorochlorobromoiodomethane

cfclbri

877

CF₂I₂

difluorodiiodomethane

cf2i2

878

CCl₂I₂

dichlorodiiodomethane

ccl2i2

879

SiBr₄

Silicon tetrabromide

sibr4

880

CBr₃I

tribromoiododmethane

cbr3i

881

GeBr₄

Germanium tetrabromide

gebr4

882

CI₄

tetraiodomethane

ci4

883

SiI₄

silicon tetraiodide

sii4

884

SCl₄

Sulfur tetrachloride

scl4

885

C₂HF₃

Trifluoroethylene

c2hf3

886

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

887

CHClCCl₂

Trichloroethylene

chclccl2

888

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

889

HClO₄

perchloric acid

hclo4

890

HSO₃F

Fluorosulfonic acid

hso3f

891

CHClCCHCl

1,3-dichloroallene

chclcchcl

892

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

893

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

894

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

895

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

896

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

897

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

898

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

899

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

900

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

901

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

902

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

903

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

904

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

905

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

906

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

907

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

908

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

909

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

910

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

911

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

912

CH₃CClCHCH₃

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

bute2cl2e

913

CH₃CClCHCH₃

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

bute2cl2z

914

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

915

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

916

C₄H₉F

1-fluorobutane

butaf1

917

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

918

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

919

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

920

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

921

XeF₄

Xenon tetrafluoride

xef4

922

C₆H₄

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

c6h4e

923

C₆H₄

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

c6h4z

924

C₆H₄

Benzyne

benzyne

925

C₆H₅

phenyl

926

C₆H₆

2,4-Hexadiyne

hexadiyne

927

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

928

C₆H₆

Benzene

benzene

929

C₆H₆

Trimethylenecycopropane

tmcp

930

C₆H₆⁺

Benzene cation

c6h6+

931

C₆H₈

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

c821078

932

C₆H₈

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

hexatri135

933

C₆H₈

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

hetr234c

934

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

935

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

936

C₆H₈

3-Methylenecyclopentene

c930267

937

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

938

C₆H₈

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

c30830207

939

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

940

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

941

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

942

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

943

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

944

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

945

C₆H₁₀

1-Hexyne

hexyne1

946

C₆H₁₀

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

hexdi24ee

947

C₆H₁₀

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

hexdi24ez

948

C₆H₁₀

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

hexdi24zz

949

C₆H₁₀

2-Hexyne

c764352

950

C₆H₁₀

cyclohexene

951

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

952

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

953

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

954

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

955

C₆H₁₂

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

dmcb12t

956

C₆H₁₂

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

dmcb13t

957

C₆H₁₂

(E)-2-Hexene

e2hexene

958

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

959

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

960

C₆H₁₂

(Z)-hex-2-ene

z2hexene

961

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

962

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

963

C₆H₁₂

3-methylenepentane

c760214

964

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

965

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

966

C₆H₁₂

Cyclohexane

cyclohexane

967

C₆H₁₂

Cyclopentane, methyl-

c96377

968

C₆H₁₂

Ethylcyclobutane

c4806615

969

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

970

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

971

C₆H₁₄

Hexane

hexane

972

C₆H₁₄

Pentane, 2-methyl-

penta2

973

C₆H₁₄

Pentane, 3-methyl-

penta3

974

C₄N₂

2-Butynedinitrile

c4n2

975

C₂H₂N₄

sym-tetrazine

ttz

976

C₃H₃N₃

1,3,5-Triazine

triazine135

977

CH₃N₅

5-Aminotetrazole

c4418615

978

C₄H₄N₂

1,3-Diazine

diazine13

979

C₄H₄N₂

Pyrazine

pyrazine

980

C₄H₄N₂

Pyridazine

pyridazine

981

C₄H₄N₂

Succinonitrile

c110612

982

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

983

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

984

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

985

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

986

C₅H₅N

E-2,4-pentadienenitrile

bdcn

987

C₅H₅N

Pyridine

pyridine

988

B₃N₃H₆

borazine

989

C₆H₆

Fulvene

fulvene

990

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

991

C₅H₇N

(E)-2-Pentenenitrile

c26294984

992

C₅H₇N

(E)-3-Pentenenitrile

c16529661

993

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

994

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

995

C₅H₇N

Cyclobutanecarbonitrile

c4426113

996

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

997

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

998

C₅H₉N

Pentanenitrile

c110598

999

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1000

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1001

C₅H₁₁N

Cyclopentanamine

cypentam

1002

C₅H₁₁N

Piperidine

piper

1003

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1004

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1005

Li₂CO₃

Lithium Carbonate

li2co3

1006

C₂O₄^--

oxalate anion

c2o4

1007

N₂O₄

Dinitrogen tetroxide

n2o4

1008

C₂H₃NO₃

Oxamic acid

oxamic

1009

C₄H₄O₂

2(5H)-Furanone

furanone

1010

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1011

C₂H₄N₂O₂

Oxalamide

oxalamide

1012

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1013

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1014

C₂H₄O₄

Formic acid dimer

fadimer

1015

C₄H₅NO

3-Methylisoxazole

isox3m

1016

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1017

C₄H₅NS

4-Methylthiazole

c693958

1018

C₅H₆O

2-methylfuran

furan2m

1019

C₅H₆O

3-Methylfuran

furan3m

1020

C₅H₆S

Thiophene, 2-methyl-

c554143

1021

C₅H₆S

Thiophene, 3-methyl-

c616444

1022

C₄H₆O₂

γ–Butyrolactone

c96480

1023

C₄H₆O₂

2,3-Butanedione

c431038

1024

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1025

C₄H₆O₂

Crotonic Acid

crot

1026

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1027

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1028

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1029

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1030

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1031

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1032

C₄H₆OS

Vinyl sulfoxide

c1115157

1033

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1034

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1035

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1036

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1037

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1038

C₄H₇NO

2-Pyrrolidinone

c616455

1039

C₄H₇NO

Methacrylamide

c79390

1040

C₄H₇NO

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

c1120645

1041

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1042

C₃H₇ONO

Propyl nitrite

prono

1043

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1044

CH₃CH(NH₂)COOH

Alanine

alanine

1045

CH₃NHCH₂COOH

Sarcosine

sarcosine

1046

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1047

NH₂COOC₂H₅

Urethane

urethane

1048

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1049

C₅H₈O

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

c1487156

1050

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1051

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1052

C₄H₈O₂

1,3-Dioxane

dioxan13

1053

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1054

C₄H₈O₂

1,4-Dioxane

dioxan14

1055

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1056

C₄H₈OS

s-Ethyl thioacetate

c625605

1057

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1058

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1059

C₄H₉NO

Butanamide

c541355

1060

C₄H₉NO

Propanamide, 2-methyl-

c563837

1061

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1062

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1063

C₅H₁₀O

2-Pentanone

mpk

1064

C₅H₁₀O

Cyclopentanol

c96413

1065

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1066

C₅H₁₀O

Pentanal

pal

1067

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1068

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1069

C₅H₁₀S

Cyclopentanethiol

c1679078

1070

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1071

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1072

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1073

C₄H₁₀O₂

1,3-Butanediol

budiol13

1074

C₄H₁₀O₂

1,4-Butanediol

budiol14

1075

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1076

C₄H₁₀OS

Diethyl sulfoxide

c70291

1077

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1078

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1079

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1080

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1081

C₅H₁₂O

1-Pentanol

pentanol1

1082

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1083

C₅H₁₂O

2-Pentanol

peol2

1084

C₅H₁₂O

3-Pentanol

pentan3ol

1085

C₅H₁₂O

Butane, 1-methoxy-

meobu

1086

C₅H₁₂O

Propane, 1-ethoxy-

proet

1087

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1088

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1089

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1090

C₅H₁₂S

1-Pentanethiol

c110667

1091

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1092

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1093

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1094

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1095

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1096

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1097

C₅H₁₂S

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

c6163640

1098

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1099

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1100

B₂F₄

Diboron tetrafluoride

b2f4

1101

B₂Cl₄

Diboron tetrachloride

b2cl4

1102

C₂F₄

Tetrafluoroethylene

c2f4

1103

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1104

C₂FCl₃

fluorotrichloroethene

c2fcl3

1105

C₂Cl₄

Tetrachloroethylene

c2cl4

1106

PF₅

Phosphorus pentafluoride

pf5

1107

AsF₅

Arsenic pentafluoride

asf5

1108

PCl₅

Phosphorus pentachloride

pcl5

1109

SbCl₅

Antimony pentachloride

sbcl5

1110

BrF₅

bromine pentafluoride

brf5

1111

ClF₅

chlorinepentafluoride

clf5

1112

IF₅

pentafluoroiodine

if5

1113

CF₃CHO

trifluoroacetaldehyde

cf3cho

1114

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1115

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1116

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1117

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1118

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1119

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1120

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1121

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1122

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1123

C₄H₈Cl₂

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

c2211678

1124

C₄H₈Cl₂

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

c4028562

1125

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1126

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1127

C₆H₅CH₂

benzyl radical

benzyl

1128

C₆H₅CH₃

toluene

1129

C₇H₈

cycloheptatriene

cht

1130

C₇H₈

Norbornadiene

norbor

1131

C₇H₈

Quadricyclane

qucy

1132

C₇H₁₂

Norbornane

nor

1133

C₇H₁₄

cycloheptane

c7h14

1134

C₇H₁₆

2-methylhexane

2mhex

1135

C₇H₁₆

3-methylhexane

hex3m

1136

C₇H₁₆

heptane

1137

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1138

C₆H₇N

2-Methylpyridine

1139

C₆H₅NH₂

aniline

1140

C₆H₁₃N

2-Methylpiperidine

pip2m

1141

C₆H₁₃N

cyclohexanamine

cham

1142

C₆H₁₅N

triethylamine

tea

1143

N₂O₅

Dinitrogen pentoxide

n2o5

1144

C₄H₂O₃

Maleic Anhydride

malan

1145

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1146

C₅H₄O₂

furfural

1147

C₆H₅O

phenoxy radical

phenoxy

1148

C₅H₅NO

2(1H)-Pyridinone

c72762006

1149

C₅H₅NO

2(3H)-Pyridinone

c9000048

1150

C₅H₅NO

2(5H)-Pyridinone

c9000037

1151

C₅H₅NO

2-Pyridinol

c109104

1152

C₅H₅NO

3(2H)-Pyridinone

c9000004

1153

C₅H₅NO

3(4H)-Pyridinone

c9000026

1154

C₅H₅NO

3(6H)-Pyridinone

c9000015

1155

C₅H₅NO

3-Pyridinol

c109002

1156

C₅H₅NO

4(1H)-Pryidinone

c9000060

1157

C₅H₅NO

4(3H)-Pryidinone

c9000059

1158

C₅H₅NO

4-Pyridinol

c626642

1159

C₆H₅OH

phenol

1160

C₆H₆O

2,4-Cyclohexadienone

c24599573

1161

C₆H₆O

2,5-Cyclohexadienone

c5664335

1162

C₆H₅SH

Benzenethiol

phsh

1163

C₅H₈O₂

Acetylacetone

acac

1164

C₄H₈O₂S

Sulfolane

sulfolane

1165

CH(C₂H₃)₃

trivinyl methane

tvm

1166

C₆H₁₀O

cyclohexanone

chexo

1167

C₆H₁₂O

hexanal

c6h12o

1168

C₃H₇OC₃H₇

di-n-propyl ether

propr

1169

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1170

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1171

CF₃CHCl₂

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

cf3chcl2

1172

CHCl₂CClF₂

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

chcl2cclf2

1173

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1174

C₆H₅F

Fluorobenzene

bzf

1175

C₆H₅Cl

chlorobenzene

bzcl

1176

C₆H₅Br

bromobenzene

bzbr

1177

C₆H₅CCH

phenylacetylene

phac

1178

C₈H₆

benzocyclobutadiene

bcbd

1179

C₈H₆

Pentalene

pentalene

1180

C₆H₅CHCH₂

Styrene

styrene

1181

C₈H₈

cubane

1182

C₈H₈

cyclooctatetraene

cot

1183

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1184

CH₃C₆H₄CH₃

meta-xylene

mxylene

1185

CH₃C₆H₄CH₃

paraxylene

pxylene

1186

C₈H₁₆

cyclooctane

cyclooct

1187

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1188

C₈H₁₈

Octane

c8h18

1189

C₆H₅CN

phenyl cyanide

phcn

1190

C₆H₁₂N₂

Triethylenediamine

ted

1191

C₄O₄^--

squarate dianion

c4o4--

1192

S₈

Octasulfur

1193

C₆H₄O₂

parabenzoquinone

pbq

1194

C₄H₄N₂O₂

Uracil

uracil

1195

C₆H₅CHO

benzaldehyde

benzal

1196

C₆H₅OCH₃

Anisole

anisole

1197

C₅H₉NO₂

Proline

proline

1198

C₆H₁₂O₂

Methyl pivalate

c598981

1199

C₆H₁₂O₂

Hexanoic acid

hexa

1200

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1201

CF₂ClCF₂Cl

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

cf2clcf2cl

1202

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1203

CF₂ClCFCl₂

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

cf2clcfcl2

1204

CF₃CCl₃

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

cf3ccl3

1205

C₂F₆

hexafluoroethane

c2f6

1206

IF₇

Iodine heptafluoride

if7

1207

C₆H₄F₂

metadifluorobenzene

mdfb

1208

C₆H₄F₂

orthodifluorobenzene

odfb

1209

C₆H₄F₂

1,4-difluorobenzene

pdfb

1210

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1211

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1212

C₉H₈

Indene

indene

1213

C₉H₁₂

n-propyl benzene

prbz

1214

C₉H₂₀

Nonane

nonane

1215

C₅H₄N₄

purine

1216

C₈H₇N

Indole

indole

1217

C₆H₅NO₂

Nitrobenzene

c6h5no2

1218

C₆H₅COOH

benzoic acid

benzo

1219

CH₃COC₆H₅

acetophenone

acph

1220

C₃Cl₃N₃

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

c3cl3n3

1221

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1222

C₈H₁₈O

1-Octanol

octanol

1223

C₁₀H₁₆

adamantane

1224

C₆N₄

Tetracyanoethylene

tcne

1225

C₁₀H₂₂

Decane

decane

1226

C₄F₆

perfluorobutadiene

c4f6

1227

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1228

C₃F₈

perfluoropropane

c3f8

1229

Fe(CO)₅

Iron pentacarbonyl

ipc

1230

Fe(C₅H₅)₂

ferrocene

fecp2

1231

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1232

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1233

C₁₂H₈

Acenaphthylene

acenaph

1234

C₁₂H₈

biphenylene

biph

1235

C₁₂H₁₀

biphenyl

1236

C₁₂H₁₀

Heptalene

heptalene

1237

C₆H₁₂O₆

Inositol

inositol

1238

C₆F₆

hexafluorobenzene

c6f6

1239

S₂F₁₀

disulphur decafluoride

s2f10

1240

C₁₃H₁₀

Fluorene

fluorene

1241

C₁₄H₁₀

Anthracene

anth

1242

C₁₄H₁₀

Phenanthrene

phenanthrene

1243

C₁₂H₁₀N₂

azobenzene

1244

C₁₆H₁₀

Pyrene

pyrene

1245

C₁₈H₁₂

Tetracene

tetracene

1246

C₁₉H₁₆

Triphenylmethane

tpm

1247

C₂₄H₁₂

Coronene

coronene

1248

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