National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.F.1. (I.A.4.)

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

Jump to calculations not yet done
count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He- Helium atom anion 2SKh
13 He+ Helium atom cation 2SKh
14 HeH+ Helium hydride cation 1ΣC∞v
15 He2+ helium diatomic cation 2ΣuD∞h
16 Li Lithium atom 2SKh
17 Li- Lithium atom anion 1SKh
18 Li+ Lithium atom cation 1SKh
19 Na Sodium atom 2SKh
20 Na- Sodium atom anion 1SKh
21 Na+ Sodium atom cation 1SKh
22 LiH Lithium Hydride 1ΣC∞v
23 LiH- lithium hydride anion 2ΣC∞v
24 LiH+ lithium hydride cation 2ΣC∞v
25 NaH sodium hydride 1ΣC∞v
26 NaH+ sodium hydride cation 2ΣC∞v
27 Be Beryllium atom 1SKh
28 Be- Beryllium atom anion 2PKh
29 Be+ Beryllium atom cation 2SKh
30 Mg Magnesium atom 1SKh
31 Mg- Magnesium atom anion 2PKh
32 Mg+ Magnesium atom cation 2SKh
33 BeH beryllium monohydride 2ΣC∞v
34 BeH- berylium monohydride anion 1ΣC∞v
35 BeH+ beryllium monohydride cation 1ΣC∞v
36 MgH magnesium monohydride 2ΣC∞v
37 MgH- magnesium monohydride anion 1ΣC∞v
38 MgH+ magnesium monohydride cation 1ΣC∞v
39 CaH Calcium monohydride 2ΣC∞v
40 CaH+ Calcium monohydride cation 2ΣC∞v
41 TiH Titanium monohydride 4ΦC∞v
42 BeH2 beryllium dihydride 1ΣgD∞h
43 BeH2+ Beryllium dihydride cation 2ΣC∞v
44 BeH2+ Beryllium dihydride cation 2ΣuD∞h
45 MgH2 magnesium dihydride 1ΣgD∞h
46 B Boron atom 2PKh
47 B Boron atom 4PKh
48 B- Boron atom anion 3PKh
49 B+ Boron atom cation 1SKh
50 Al Aluminum atom 2PKh
51 Al- Aluminum atom anion 3PKh
52 Al+ Aluminum atom cation 1SKh
53 Sc Scandium atom 2DKh
54 Sc+ Scandium cation 3DKh
55 Ga Gallium atom 2P 
56 Ga- Gallium atom anion 3POh
57 Ga+ Gallium atom cation 1S 
58 BH Boron monohydride 1ΣC∞v
59 BH Boron monohydride 3ΠC∞v
60 BH- boron monohydride anion 2ΠC∞v
61 BH- boron monohydride anion 4ΣC∞v
62 AlH aluminum monohydride 1ΣC∞v
63 AlH- aluminum monohydride anion 2ΠC∞v
64 AlH+ aluminum monohydride cation 2ΣC∞v
65 ScH Scandium monohydride 1ΣC∞v
66 ScH+ Scandium monohydride cation 2ΣC∞v
67 GaH Gallium monohydride 1ΣC∞v
68 GaH+ Gallium monohydride cation 2ΣC∞v
69 BH2 boron dihydride 2A1C2v
70 BH2- boron dihydride anion 3B1C2v
71 BH2- boron dihydride anion 1A1C2v
72 BH2+ Boron dihydride cation 1ΣgD∞h
73 AlH2 aluminum dihydride 2A1C2v
74 AlH2- aluminum dihydride anion 1A1C2v
75 AlH2+ aluminum dihydride cation 1ΣgD∞h
76 BH3 boron trihydride 1A1'D3h
77 BH3- boron trihydride anion 2A2"D3h
78 BH3+ boron trihydride cation 2E'D3h
79 BH3+ boron trihydride cation 2B2C2v
80 AlH3 aluminum trihydride 1A1'D3h
81 AlH3- aluminum trihydride anion 2A2"D3h
82 AlH3+ aluminum trihydride cation 2ED3h
83 AlH3+ aluminum trihydride cation 2A1C2v
84 ScH3 Scandium trihydride 1A1'D3h
85 ScH3 Scandium trihydride 1A1C3v
86 GaH3 Gallium trihydride 1A1'D3h
87 BH4 borohydride 2B2C2v
88 BH4- borohydride anion 1A1Td
89 AlH4- Aluminum tetrahydride anion 1A1Td
90 C Carbon atom 3P0Kh
91 C Carbon atom 3P1Kh
92 C- Carbon atom anion 4SKh
93 C- Carbon atom anion 2DKh
94 C+ Carbon atom cation 2PKh
95 Si Silicon atom 3PKh
96 Si Silicon atom 1SKh
97 Si- Silicon atom anion 4SKh
98 Si+ Silicon atom cation 2PKh
99 Ge Germanium atom 3PKh
100 Ge- Germanium anion 4SKh
101 Ge+ Germanium cation 2PKh
102 CH Methylidyne 2Π1/2C∞v
103 CH Methylidyne 4Σ-C∞v
104 CH- methylidyne anion 3ΣC∞v
105 CH+ Methylidyne cation 1ΣC∞v
106 SiH Silylidyne 2ΠC∞v
107 SiH- silicon monohydride anion 3ΣC∞v
108 SiH+ silicon monohydride cation 1ΣC∞v
109 GeH germylidene 2ΠC∞v
110 GeH+ Germaniun monohyrdide cation 1ΣC∞v
111 CH2 Methylene 3B1C2v
112 CH2 Methylene 3ΣGD∞h
113 CH2 Methylene 1A1C2v
114 CH2+ methylene cation 2A1C2v
115 CH2+ methylene cation 2ΠD∞h
116 SiH2 silicon dihydride 1A1C2v
117 SiH2 silicon dihydride 3B1C2v
118 SiH2- silicon dihydride anion 2B1C2v
119 SiH2+ silicon dihydride cation 2A1C2v
120 GeH2 germylene 1A1C2v
121 GeH2- germylene anion 2B1C2v
122 CH3 Methyl radical 2A1D3h
123 CH3- methyl anion 1A1C3v
124 CH3+ methyl cation 1A1'D3h
125 SiH3 Silyl radical 2A1C3v
126 SiH3- Silyl anion 1A1C3v
127 SiH3+ Silyl cation 1A1'D3h
128 GeH3 Germyl radical 2A1C3v
129 GeH3+ germyl cation 1A1'D3h
130 CD4 methane-d4 1A1Td
131 CH2D2 methane-d2 1A1C2v
132 CH3D methane-d 1A1C3v
133 CH4- Methane anion 2A1Td
134 CH4- Methane anion 2A1C3v
135 CHD3 methane-d3 1A1C3v
136 SiH4 Silane 1A1Td
137 GeH4 Germane 1A1Td
138 N Nitrogen atom 4SKh
139 N- Nitrogen atom anion 3SKh
140 N+ Nitrogen atom cation 3PKh
141 P Phosphorus atom 4SKh
142 P- Phosphorus atom anion 3PKh
143 P+ Phosphorus atom cation 3PKh
144 V Vanadium atom 4FKh
145 V+ Vanadium atom cation 5DKh
146 As- Arsenic anion 3PKh
147 As+ Arsenic cation 3PKh
148 NH Imidogen 3Σ-C∞v
149 NH Imidogen 1Σ+C∞v
150 NH- Imidogen anion 2ΠC∞v
151 NH+ imidogen cation 2ΠC∞v
152 PH phosphorus monohydride 3Σ-C∞v
153 PH phosphorus monohydride 1ΔC∞v
154 PH- phosphorus monohydride anion 2ΠC∞v
155 PH+ phosphorus monohydride cation 2ΠC∞v
156 AsH Arsenic monohydride 3ΣC∞v
157 AsH Arsenic monohydride 1ΣC∞v
158 AsH+ Arsenic monohydride cation 2ΠC∞v
159 ND2 Amidogen-d2 2B1C2v
160 NH2 Amino radical 2B1C2v
161 NH2- amino anion 1A1C2v
162 NH2+ Amino cation 3B1C2v
163 NH2+ Amino cation 1A1C2v
164 PH2 Phosphino radical 2B1C2v
165 PH2- Phosphino anion 1A1C2v
166 PH2+ Phosphino cation 1A1C2v
167 AsH2 Arsenic dihydride 2A1C2v
168 AsH2+ Arsenic dihydride cation 1A1C2v
169 ND3 Ammonia-d3 1A1C3v
170 NH3 Ammonia 1A1C3v
171 NH3- Ammonia anion 2A1C3v
172 NH3+ ammonia cation 2A2"D3h
173 PH3 Phosphine 1A1C3v
174 PH3+ Phosphine cation 2A1C3v
175 AsH3 Arsine 1A1C3v
176 NH4+ ammonium cation 1A1Td
177 PH4+ phosphonium cation   
178 O Oxygen atom 3SKh
179 O- Oxygen atom anion 2PKh
180 O+ Oxygen atom cation 4SKh
181 S Sulfur atom 3PKh
182 S- Sulfur atom anion 2PKh
183 S+ Sulfur atom cation 4SKh
184 Se Selenium atom 3PKh
185 Se- Selenium atom anion 2PKh
186 Se+ Selenium atom cation 4SKh
187 DO Hydroxyl-d 2ΠC∞v
188 OH Hydroxyl radical 2ΠC∞v
189 OH- hydroxide anion 1ΣC∞v
190 OH+ hydoxyl cation 3ΣC∞v
191 OH+ hydoxyl cation 1ΣC∞v
192 DS Mercapto-d 2ΠC∞v
193 HS Mercapto radical 2ΠC∞v
194 HS- mercapto anion 1ΣC∞v
195 HS+ sulfur monohydride cation 3ΣC∞v
196 CrH Chromium hydride 6ΣC∞v
197 CrH+ Chromium hydride cation 5ΣC∞v
198 HSe Selenium monohydride 2ΠC∞v
199 HSe- selenium monohydride anion 1ΣC∞v
200 HSe+ selenium monohydride cation 3ΣC∞v
201 D2O Deuterium oxide 1A1C2v
202 H2O Water 1A1C2v
203 HDO Water-d1 1A1C2v
204 D2S Hydrogen sulfide-d2 1A1C2v
205 H2S Hydrogen sulfide 1A1C2v
206 H2S- Hydrogen sulfide anion 2A'Cs
207 H2S+ Hydrogen sulfide cation 2B1C2v
208 H2Se Hydrogen selenide 1A1C2v
209 H2Se+ Hydrogen selenide cation 2B1C2v
210 H3O+ hydronium cation 1A1C3v
211 H3S+ Sulfonium cation 1A1C3v
212 H3Se+ Hydrogen Selenide, protonated 1A1C3v
213 F Fluorine atom 2PKh
214 F- Fluorine atom anion 1SKh
215 F+ Fluorine atom cation 3SKh
216 F+ Fluorine atom cation 1DKh
217 Cl Chlorine atom 2PKh
218 Cl- Chlorine atom anion 1SKh
219 Cl+ Chlorine atom cation 3PKh
220 Cl+ Chlorine atom cation 1DKh
221 Br Bromine atom 2PKh
222 Br- Bromine atom anion 1SKh
223 Br+ Bromine atom cation 3PKh
224 DF Hydrofluoric acid-d 1ΣC∞v
225 HF Hydrogen fluoride 1ΣC∞v
226 HF- hydrogen fluoride anion 2ΣC∞v
227 HF+ hydrogen fluoride cation 2ΠC∞v
228 DCl Hydrochloric acid-d 1ΣC∞v
229 HCl Hydrogen chloride 1ΣC∞v
230 HCl- hydrogen chloride anion 2ΣC∞v
231 HCl+ hydrogen chloride cation 2ΠC∞v
232 HBr hydrogen bromide 1ΣC∞v
233 HBr- hydrogen bromide anion 2ΣC∞v
234 HBr+ hydrogen bromide cation 2ΠC∞v
235 H2F+ dihydrogen fluoride cation 1A1C2v
236 H2Cl+ dihydrogen monochloride cation 1A1C2v
237 H2Br+ protonated hydrogen bromide 2A1C2v
238 Ne Neon atom 1SKh
239 Ne- Neon atom anion 2SKh
240 Ne+ Neon atom cation 2PKh
241 Ar Argon atom 1SKh
242 Ar- Argon atom anion 2SKh
243 Ar+ Argon atom cation 2PKh
244 Kr Krypton atom 1SKh
245 Kr+ Krypton cation 2PKh
246 NeH neon hydrogen 2ΣC∞v
247 NeH+ neon hydrogen cation 1ΣC∞v
248 ArH+ Argon hydride cation 1ΣC∞v
249 KrH+ Protonated Krypton 1ΣC∞v
250 H2Ar H2 Ar dimer 1ΣC∞v
251 Li2 Lithium diatomic 1ΣgD∞v
252 Li2- lithium diatomic anion 2ΣuD∞h
253 NaLi lithium sodium 1ΣC∞v
254 NaLi- lithium sodium anion 2ΣC∞v
255 NaLi+ lithium sodium cation 2ΣC∞v
256 Na2 Sodium diatomic 1ΣgD∞h
257 Na2- sodium diatomic anion 2ΣuD∞h
258 Na2+ sodium diatomic cation 2ΣgD∞h
259 LiBe Lithium Beryllium 2ΣC∞v
260 LiMg Lithium magnesium 2ΣC∞v
261 NaBe Sodium Beryllium 2ΣC∞v
262 NaMg Sodium Magnesium 2ΣC∞v
263 Be2 Beryllium diatomic 1ΣgD∞h
264 Be2 Beryllium diatomic 3ΠgD∞h
265 Be2- Beryllium diatomic anion 2ΠuD∞h
266 Be2+ Beryllium diatomic cation 2ΣuD∞h
267 BeMg Beryllium Magnesium 1ΣC∞v
268 Mg2 Magnesium diatomic 1ΣgD∞h
269 Mg2- magnesium diatomic anion 2ΠUD∞h
270 Mg2+ magnesium diatomic cation 2ΣuD∞h
271 Ca2 Calcium diatomic 1ΣGD∞h
272 LiB Lithium boride 3ΠC∞v
273 NaAl Sodium aluminum 1ΣC∞v
274 BeB Beryllium monoboride 2ΠC∞v
275 B2 Boron diatomic 3ΣgD∞h
276 B2 Boron diatomic 1ΣgD∞h
277 B2 Boron diatomic 5ΣuD∞h
278 B2+ Boron diatomic cation 2ΠD∞h
279 BAl Boron Aluminum 3ΣC∞v
280 Al2 Aluminum diatomic 3ΣgD∞h
281 Al2 Aluminum diatomic 1ΣgD∞h
282 Al2- aluminum diatomic anion 4ΣgD∞h
283 Al2+ aluminum diatomic cation 2ΣgD∞h
284 BGa Boron Gallium 3ΣC∞v
285 AlGa Aluminum Gallium 3ΣC∞v
286 AlGa Aluminum Gallium 1ΣC∞v
287 Ga2 Gallium diatomic 3Piu 
288 LiBH4 Lithium borohydride 1A1C3v
289 B2H4 Diborane(4) D2d 1A1D2d
290 HBHHBH Diborane(4) C2V 1A1C2v
291 B2H6 Diborane 1AgD2h
292 Al2H6 dialane 1AGD2h
293 Ga2H6 digallane 1AGD2h
294 LiC Lithium Carbide 4ΣC∞v
295 BeC Beryllium Carbide 3Σ-C∞v
296 BeC Beryllium Carbide   
297 BC boron monocarbide 4Σ-C∞v
298 BC- boron monocarbide anion 3ΠuC∞v
299 BC- boron monocarbide anion 1Σg+C∞v
300 BC+ boron monocarbide cation 3ΣC∞v
301 BC+ boron monocarbide cation 1ΣC∞v
302 AlC Aluminum carbide 4ΣC∞v
303 BSi Boron silicide 4ΣC∞v
304 BSi Boron silicide 2ΣC∞v
305 C2 Carbon diatomic 1Σg+D∞h
306 C2 Carbon diatomic 3ΠuD∞h
307 C2- carbon diatomic anion 2ΣgD∞h
308 C2+ carbon diatomic cation 4ΣgD∞h
309 SiC silicon monocarbide 3ΣC∞v
310 SiC silicon monocarbide 1ΣC∞v
311 SiC- silicon monocarbide anion 2ΣgC∞v
312 SiC+ silicon monocarbide cation 2ΠC∞v
313 Si2 Silicon diatomic 3ΣgD∞h
314 Si2 Silicon diatomic 1ΣgD∞h
315 Si2- silcon diatomic anion 2ΣgD∞h
316 Si2+ silcon diatomic cation 2ΠD∞h
317 GeC Germanium monocarbide 1ΣC∞v
318 GeC Germanium monocarbide   
319 Ge2 Germanium diatomic 3ΣgD∞h
320 C2H Ethynyl radical 2ΣC∞v
321 C2H- Ethynyl anion 1ΣC∞v
322 C2H+ Ethynyl cation 3ΠC∞v
323 C2H+ Ethynyl cation 1ΣC∞v
324 C2H2+ acetylene cation 2ΠuD∞h
325 CCH2 vinylidene 3B2C2v
326 CH3Li methyl lithium 1A1C3v
327 CH2BH methyleneborane 1A1C2v
328 C2H3 vinyl 2A'Cs
329 C2H3- vinyl anion 1A'Cs
330 C2H3+ vinyl cation 1A1C2V bridging H
331 C2H4- Ethylene anion 2AgC2h
332 C2H4+ Ethylene cation 2B3D2
333 CH3CH methylmethylene 3A"Cs
334 CH2SiH2 silaethylene 1A1C2v
335 CH3BH2 methylborane 1A'Cs
336 C2H5 Ethyl radical 2A'Cs
337 C2H5- Ethyl anion 1A'Cs
338 C2H5+ Ethyl cation 1A1C2v
339 C2H6 Ethane 1A1gD3d
340 C2H6 Ethane 1A1'D3h
341 C2H6+ ethane cation 2BgC2h
342 C2H6+ ethane cation 2AgCi
343 CH3SiH3 methyl silane 1A1C3
344 Si2H6 disilane 1EuD3d
345 GeH3CH3 methyl germane 1A1C3v
346 C2H7+ Ethane, protonated 1AC2
347 LiN Lithium Nitride 3ΣC∞v
348 LiN Lithium Nitride 1ΣC∞v
349 LiN+ Lithium Nitride cation 4ΣC∞v
350 BeN Beryllium mononitride 4ΣC∞v
351 BeN Beryllium mononitride 2ΠC∞v
352 BeN- Beryllium mononitride anion 1ΣC∞v
353 BeN+ Beryllium mononitride cation 3ΣC∞v
354 BeN+ Beryllium mononitride cation 1ΣC∞v
355 AlN- aluminum mononitride anion 2ΣC∞v
356 AlN+ aluminum mononitride cation 2ΠC∞v
357 BP Boron monophosphide 3ΠC∞v
358 BP Boron monophosphide 1ΣC∞v
359 AlP Aluminum monophosphide 3ΣC∞v
360 AlP Aluminum monophosphide 3ΠC∞v
361 AlP Aluminum monophosphide 1ΣC∞v
362 GaN Gallium mononitride 3ΠC∞v
363 GaN Gallium mononitride 1ΣC∞v
364 GaP Gallium monophosphide 3ΣC∞v
365 GaP Gallium monophosphide 1ΣC∞v
366 GaAs Gallium arsenide 3Π 
367 GaAs Gallium arsenide 1Σ 
368 BN boron nitride 3ΠC∞v
369 BN boron nitride 1ΣC∞v
370 AlN Aluminum nitride 3ΠiC∞v
371 AlN Aluminum nitride 1ΣC∞v
372 CN Cyano radical 2ΣC∞v
373 CN- cyanide anion 1ΣC∞v
374 CN+ Cyano cation 1ΣC∞v
375 CP Carbon monophosphide 2ΣC∞v
376 CP- carbon monophosphide anion 1ΣC∞v
377 CP+ carbon monophosphide cation 3ΣC∞v
378 CP+ carbon monophosphide cation 1ΣC∞v
379 SiN Silicon nitride 2ΣC∞v
380 SiN- silicon mononitride anion 1ΣC∞v
381 SiN+ silicon mononitride cation 3ΠC∞v
382 SiP Silicon monophosphide 2ΠC∞v
383 SiP- Silicon monophosphide anion 1ΣC∞v
384 SiP+ Silicon monophosphide cation 3ΣC∞v
385 SiP+ Silicon monophosphide cation 1ΣC∞v
386 N2 Nitrogen diatomic 1ΣgD∞h
387 N2- nitrogen diatomic anion 2ΠgD∞h
388 N2+ diatomic nitrogen cation 2ΣgD∞h
389 PN Phosphorus mononitride 1ΣC∞v
390 PN- phosphorus nitride anion 2ΠC∞v
391 PN+ phosphorus nitride cation 2ΠC∞v
392 P2 Phosphorus diatomic 1ΣgD∞h
393 P2- phosphorus diatomic anion 2ΠgD∞h
394 P2+ phosphorus diatomic cation 2ΠUD∞h
395 AsN Arsenic mononitride 1ΣC∞v
396 AsP Arsenic monophosphide 1ΣC∞v
397 As2 Arsenic diatomic 1ΣgD∞h
398 HNB hydrogen nitrogen boron 2ΣC∞v
399 HNC hydrogen isocyanide 1ΣC∞v
400 HCN Hydrogen cyanide 1ΣC∞v
401 HCN+ hydrogen cyanide cation 2ΠC∞v
402 HCP Phosphaethyne 1ΣC∞v
403 NNH Dinitrogen monohydride 2A'Cs
404 NNH+ Dinitrogen monohydride cation 1ΣC∞v
405 HPO Hydrogen phosphorus oxide 1A'Cs
406 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
407 HBNH Boranimine 1ΣC∞v
408 CNH2 Aminomethylidyne radical 2B2C2v
409 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
410 H2CN Dihydrogen cyanide radical 2B2C2v
411 H2CN+ hydrocyanonium cation 1A1C2v
412 HCNH methyleneazane 2A'CS cis
413 HCNH methyleneazane 2A'CS trans
414 HCNH+ N-protonated HCN 1ΣC∞v
415 N2H2 (E)-diazene 1AgC2h
416 N2H2 (Z)-Diazene 1A1C2v
417 N2H2+ trans-diazene cation 2AGC2h
418 CH2NH Methanimine 1A'Cs
419 CH2PH Phosphaethene 1A'Cs
420 CH2NH2+ methyleneamine cation 1A1C2v
421 N2H4+ hydrazine cation 2AGC2h
422 P2H4 Diphosphine 1AC2
423 CH3NH2+ methyl amine cation 2A'Cs
424 CH3PH2 Methyl phosphine 1A'Cs
425 N2H5+ protonated hydrazine 1A'Cs
426 BH3NH3 borane ammonia 1A1C3v
427 CH3NH3 methyl ammonium radical 2A1C3v
428 CH3NH3+ protonated methylamine 1A1C3v
429 CH3PH3+ methyl phosphine, protonated 1A1C3v
430 NH3NH3 Ammonia Dimer 1AgC2h
431 NH3NH3 Ammonia Dimer 1A'Cs
432 LiO lithium oxide 2ΣC∞v
433 LiO- lithium oxide anion 1ΣC∞v
434 LiO- lithium oxide anion 3ΣC∞v
435 LiO+ lithium oxide cation 3ΣC∞v
436 LiO+ lithium oxide cation 1ΣC∞v
437 LiS Lithium monosulfide 2ΠC∞v
438 LiS+ Lithium sulfide cation 3ΣC∞v
439 NaO sodium monoxide 2ΣC∞v
440 NaO- sodium oxide anion 1ΣC∞v
441 NaO+ sodium oxide cation 3ΣC∞v
442 NaS Sodium sulfide 2ΠC∞v
443 BeO beryllium oxide 1ΣC∞v
444 BeO- Beryllium monoxide anion 2ΣC∞v
445 BeO+ Beryllium monoxide cation 2ΠC∞v
446 BeS beryllium sulfide 1ΣC∞v
447 MgO magnesium oxide 1Σ+C∞v
448 MgO- magnesium oxide anion 2ΣC∞v
449 MgO+ magnesium oxide cation 2ΠC∞v
450 MgS magnesium sulfide 1ΣC∞v
451 MgS- magnesium sulfide anion 2ΣC∞v
452 MgS+ magnesium sulfide cation 2ΠC∞v
453 CaS Calcium sulfide 1ΣC∞v
454 ZnS Zinc sulfide 1Σ+C∞v
455 BeS- Beryllium monosulfide anion 2ΣC∞v
456 BeS+ Beryllium monosulfide cation 2ΠC∞v
457 BO boron monoxide 2ΣC∞v
458 BO- boron monoxide anion 1ΣC∞v
459 AlO Aluminum monoxide 2ΣC∞v
460 AlO- Aluminum monoxide anion 1ΣC∞v
461 AlO+ aluminum monoxide cation 1ΣC∞v
462 BS boron sulfide 2ΣC∞v
463 BS- boron monosulfide anion 1ΣC∞v
464 BS+ boron monosulfide cation 1ΣC∞v
465 AlS Aluminum sulfide 2ΣC∞v
466 AlS- aluminum monosulfide anion 1ΣC∞v
467 AlS+ aluminum monosulfide cation 1ΣC∞v
468 ScO Scandium monoxide 2ΣC∞v
469 GaO Gallium monoxide 2ΣC∞v
470 CO Carbon monoxide 1ΣC∞v
471 CO Carbon monoxide 3ΠC∞v
472 CO- carbon monoxide anion 2ΠC∞v
473 CO+ carbon monoxide cation 2ΣC∞v
474 CS carbon monosulfide 1ΣC∞v
475 CS- carbon monosulfide anion 2ΠC∞v
476 CS+ carbon monosulfide cation 2ΣC∞v
477 SiO Silicon monoxide 1ΣC∞v
478 SiO- silicon monoxide anion 2ΠC∞v
479 SiO+ silicon monoxide cation 2ΣC∞v
480 SiS silicon monosulfide 1ΣC∞v
481 SiS- silicon monosulfide anion 2ΠC∞v
482 SiS+ silicon monosulfide cation 2ΣC∞v
483 TiO Titanium monoxide 3ΔC∞v
484 CSe Carbon monoselenide 1ΣC∞v
485 CSe- Carbon monoselenide anion 2ΠC∞v
486 CSe+ Carbon monoselenide cation 2ΣC∞v
487 GeO Germanium monoxide 1ΣC∞v
488 GeO+ Germanium monoxide cation 2ΣC∞v
489 GeS Germanium monosulfide 1ΣC∞v
490 NO Nitric oxide 2ΠC∞v
491 NO- nitric oxide anion 3ΣC∞v
492 NO- nitric oxide anion 1ΔC∞v
493 NO+ nitric oxide cation 1ΣC∞v
494 NS Mononitrogen monosulfide 2ΠC∞v
495 NS- nitrogen sulfide anion 3ΣC∞v
496 NS- nitrogen sulfide anion 1ΣC∞v
497 NS+ nitrogen sulfide cation 1ΣC∞v
498 PO Phosphorus monoxide 2ΠC∞v
499 PO- phosphorus monoxide anion 3ΣC∞v
500 PO+ phosphorus monoxide cation 1ΣC∞v
501 PS phosphorus sulfide 2ΣC∞v
502 PS- phosphorus monosulfide anion 3ΣC∞v
503 PS- phosphorus monosulfide anion 1ΣC∞v
504 PS+ phosphorus monosulfide cation 1ΣC∞v
505 VO Vanadium monoxide 4Σ- 
506 AsO Arsenic monoxide 2ΠC∞v
507 NSe Nitrogen monoselenide 2ΠC∞v
508 AsS Arsenic monosulfide 2ΠC∞v
509 PSe Phosphorus monoselenide 2ΠC∞v
510 AsSe Arsenic monoselenide 2ΠC∞v
511 O2 Oxygen diatomic 3ΣgD∞h
512 O2 Oxygen diatomic 1ΔgD∞h
513 O2- oxygen diatomic anion 2ΠD∞h
514 O2+ diatomic oxygen cation 2ΠgD∞h
515 SO Sulfur monoxide 3ΣC∞v
516 SO Sulfur monoxide 1ΣC∞v
517 SO- sulfur monoxide anion 2ΠC∞v
518 SO+ sulfur monoxide cation 2ΠC∞v
519 S2 Sulfur diatomic 3ΣgD∞h
520 S2 Sulfur diatomic 1ΣD∞h
521 S2- sulfur diatomic anion 2ΠD∞h
522 S2+ sulfur diatomic cation 2ΠD∞h
523 SeO Selenium monoxide 3ΣC∞v
524 SeO Selenium monoxide 1?C∞v
525 SeO- selenium monoxide anion 2ΠC∞v
526 SeS Selenium monosulfide 3ΣC∞v
527 SeS- selenium monosulfide anion 2ΠC∞v
528 SeS+ selenium monosulfide cation 2ΠC∞v
529 Se2 Selenium diatomic 3ΣgD∞h
530 Se2 Selenium diatomic 1Σg+D∞h
531 Se2- selenium diatomic anion 2ΠD∞h
532 Se2+ selenium diatomic cation 2ΠgD∞h
533 LiOH lithium hydroxide 1ΣC∞v
534 NaOH sodium hydroxide 1ΣC∞v
535 BeOH beryllium monohydroxide 2A'Cs
536 BeOH beryllium monohydroxide 2ΣC∞v
537 MgOH magnesium hydroxide 2A'Cs
538 HBO Boron hydride oxide 1ΣC∞v
539 HBS hydrogen boron sulfide 1ΣC∞v
540 COH+ Carbon Monoxide, protonated 1ΣC∞v
541 HCO Formyl radical 2A'Cs
542 HCO- formyl anion 1A'Cs
543 HCO+ Formyl cation 1ΣC∞v
544 HCS Thioformyl radical 2A'Cs
545 HCS- Thioformyl anion 1A'Cs
546 HCS+ Thioformyl cation 1ΣC∞v
547 HNO Nitrosyl hydride 1A'Cs
548 HNO+ Nitrosyl hydride cation 2A'Cs
549 NOH Hydroxyimidogen 3A"Cs
550 NOH+ O-protonated nitric oxide 2A'Cs
551 HNS Sulfur imide 1A'Cs
552 HNS- Sulfur imide anion 2ACs
553 HO2 Hydroperoxy radical 2A"Cs
554 HO2- Hydroperoxy anion 1A'Cs
555 HO2+ Hydroperoxy cation 3A"Cs
556 HO2+ Hydroperoxy cation 1A'Cs
557 HS2 Thiosulfeno radical 2A"Cs
558 H2CO Formaldehyde 1A1C2v
559 H2CO- formaldehyde anion 2A'Cs
560 H2CO- formaldehyde anion   
561 H2CO+ formaldehyde cation 2B2C2v
562 HOCH hydroxycarbene 1A'CS trans
563 HOCH hydroxycarbene 1A'CS cis
564 H2CS Thioformaldehyde 1A1C2v
565 H2CS- thioformaldehyde anion   
566 H2CS- thioformaldehyde anion   
567 H2CS+ thioformaldehyde cation 2B2C2v
568 H2NO nitroxide 2B1C2v
569 H2NO nitroxide 2A'Cs
570 H2O2 Hydrogen peroxide 1AC2
571 H2O2 Hydrogen peroxide 1AgC2h
572 H2O2+ Hydrogen peroxide cation 2BgC2h
573 H2O2+ Hydrogen peroxide cation 2A1C2v
574 H2S2 Disulfane 1AC2
575 H2S2+ hydrogen disulfide cation 2BgC2h
576 CH2OH Hydroxymethyl radical 2AC1
577 CH2OH+ hydroxymethyl cation 1A'Cs
578 CH3O Methoxy radical 2A'C1
579 CH3O- methoxy anion 1A1C3v
580 CH3O+ Methoxy cation 3A1C3v
581 CH3S thiomethoxy 2A'C3v
582 H2CSH+ Thioformaldehyde, protonated 1A'Cs
583 NH2OH hydroxylamine 1A'Cs
584 NH3O Ammonia Oxide 1A1C3v
585 H2POH Phosphinous acid 1A1'CS trans
586 H2POH Phosphinous acid 1A1'CS cis
587 H3PO Phosphine oxide 1A1C3v
588 H3O2+ hydrogen peroxide, protonated 1A'Cs
589 CH3OH Methyl alcohol 1A'Cs
590 CH3OH- Methyl alcohol anion 2A'Cs
591 CH3OH- Methyl alcohol anion 2A'CS eclipsed
592 CH3OH+ Methyl alcohol cation 2A"Cs
593 CH3OH+ Methyl alcohol cation 2AC1
594 CH3SH Methanethiol 1A'Cs
595 CH3SH+ Methanethiol cation 2A"Cs
596 H2OH2O water dimer 1A'Cs
597 CH3OH2+ Methanol, protonated 1A'Cs
598 CH3SH2+ protonated methylsulfide 1A'Cs
599 H5O2+ Dihydroxonium ion 1AC2
600 LiF lithium fluoride 1ΣC∞v
601 LiCl lithium chloride 1ΣC∞v
602 LiCl- lithium chloride anion 2ΣC∞v
603 LiCl+ lithium chloride cation 2ΠC∞v
604 NaF sodium fluoride 1ΣC∞v
605 NaF- sodium fluoride anion 2ΣC∞v
606 NaF+ sodium fluoride cation 2ΣC∞v
607 NaCl Sodium Chloride 1ΣC∞v
608 NaCl- sodium chloride anion 2ΣC∞v
609 NaCl+ sodium chloride cation 2ΠC∞v
610 LiBr Lithium Bromide 1ΣC∞v
611 LiBr- lithium bromide anion 2ΣC∞v
612 LiBr+ lithium bromide cation 2ΠC∞v
613 NaBr Sodium Bromide 1ΣC∞v
614 NaBr- sodium bromide anion 2ΣC∞v
615 NaBr+ sodium bromide cation 2ΠC∞v
616 LiF- lithium fluoride anion 2ΣC∞v
617 LiF+ lithium fluoride cation 2ΠC∞v
618 BeF Beryllium monofluoride 2ΣC∞v
619 BeF- Beryllium monofluoride anion 1ΣC∞v
620 BeF+ Beryllium monofluoride cation 1ΣC∞v
621 BeCl beryllium monochloride 2ΣC∞v
622 MgF Magnesium monofluoride 2ΣC∞v
623 MgF- magnesium fluoride anion 1ΣC∞v
624 MgF+ magnesium fluoride cation 1ΣC∞v
625 MgCl magnesium monochloride 2ΣC∞v
626 MgCl- magnesium monochloride anion 1ΣC∞v
627 MgCl+ magnesium monochloride cation 1ΣC∞v
628 TiCl Titanium Monochloride 4ΣC∞v
629 ZnF Zinc monofluoride 2ΣC∞v
630 BeCl- beryllium monochloride anion 1ΣC∞v
631 BeCl+ beryllium monochloride cation 1ΣC∞v
632 BF Boron monofluoride 1ΣC∞v
633 AlF Aluminum monofluoride 1Σ+C∞v
634 AlF- Aluminum monofluoride anion 2ΠC∞v
635 AlF+ Aluminum monofluoride cation 2ΣC∞v
636 BCl boron monochloride 1ΣC∞v
637 BCl- boron monochloride anion 2ΠC∞v
638 BCl+ boron monochloride cation 2ΣC∞v
639 AlCl Aluminum monochloride 1ΣC∞v
640 AlCl- aluminum monochloride anion 2ΠC∞v
641 AlCl+ aluminum monochloride cation 2ΣC∞v
642 ScF Scandium monofluoride 1ΣC∞v
643 BBr Boron monobromide 1ΣC∞v
644 GaF Gallium monofluoride 1ΣC∞v
645 GaF+ Gallium monofluoride cation 2ΣC∞v
646 GaCl Gallium monochloride 1ΣGC∞v
647 GaCl+ Gallium monochloride cation 2ΣC∞v
648 CF Fluoromethylidyne 2ΠC∞v
649 CF- carbon monofluoride anion 3ΣC∞v
650 CF- carbon monofluoride anion 1ΣC∞v
651 CCl carbon monochloride 2ΠC∞v
652 CCl- carbon monochloride anion 3ΣC∞v
653 CCl+ carbon monochloride cation 1ΣC∞v
654 SiF silicon monofluoride 2ΠC∞v
655 SiF- silicon monofluoride anion 3ΣC∞v
656 SiF+ silicon monofluoride cation 1ΣC∞v
657 SiCl Clorosilylidyne 2ΠC∞v
658 SiCl- silicon monochloride anion 3ΣC∞v
659 SiCl+ silicon monochloride cation 1ΣC∞v
660 CBr Carbon monobromide 2ΠC∞v
661 GeF+ Germanium monofluoride cation 1ΣC∞v
662 GeCl Germanium monochloride 2ΠC∞v
663 SiBr Silicon monobromide 2ΠC∞v
664 NF nitrogen fluoride 3ΣC∞v
665 NF nitrogen fluoride 1ΣC∞v
666 NCl nitrogen monochloride 3ΣC∞v
667 NCl nitrogen monochloride 1ΣC∞v
668 NCl- nitrogen monochloride anion 2ΠC∞v
669 NCl+ nitrogen monochloride cation 2ΠC∞v
670 PF phosphorus monofluoride 3ΣC∞v
671 PF phosphorus monofluoride 1ΔC∞v
672 PF- phosphorus monofluoride anion 2ΠC∞v
673 PF+ phosphorus monofluoride cation 2ΠC∞v
674 PCl phosphorus chloride 3ΣC∞v
675 PCl phosphorus chloride 1ΣC∞v
676 PCl- phosphorus monochloride anion 2ΠC∞v
677 PCl+ phosphorus monochloride cation 2ΠC∞v
678 AsF Arsenic monofluoride 3ΣC∞v
679 AsF Arsenic monofluoride 1ΔC∞v
680 NBr nitrogen monobromide 3Σ-C∞v
681 AsCl Arsenic monochloride 3ΣC∞v
682 FO Oxygen monofluoride 2ΠC∞v
683 ClO Monochlorine monoxide 2ΠC∞v
684 ClO- chlorine monoxide anion 1ΣC∞v
685 ClO+ chlorine monoxide cation 3ΣC∞v
686 ClO+ chlorine monoxide cation 1ΣC∞v
687 SF Monosulfur monofluoride 2ΠC∞v
688 SF- sulfur monofluoride anion 1ΣC∞v
689 SF+ sulfur monofluoride cation 3ΣC∞v
690 SF+ sulfur monofluoride cation 1ΣC∞v
691 SCl sulfur monochloride 2ΠC∞v
692 SCl- sulfur monochloride anion 1ΣC∞v
693 SCl+ sulfur monochloride cation 3ΣgC∞v
694 SCl+ sulfur monochloride cation 1ΣC∞v
695 BrO Bromine monoxide 2ΠC∞v
696 BrO- Bromine monoxide anion 1ΣC∞v
697 SeF Selenium monofluoride 2ΠC∞v
698 SeCl Selenium monochloride 2ΠC∞v
699 BrCl Bromine monochloride 1ΣC∞v
700 F2 Fluorine diatomic 1ΣgD∞h
701 F2- flourine diatomic anion 2ΣuD∞h
702 F2+ flourine diatomic cation 2ΠgD∞h
703 ClF Chlorine monofluoride 1Σ+C∞v
704 ClF+ clorine monofluoride cation 2ΠC∞v
705 Cl2 Chlorine diatomic 1ΣgD∞h
706 Cl2- chlorine diatomic anion 2ΣuD∞h
707 Cl2+ chlorine diatomic cation 2ΠgD∞h
708 BrF Bromine monofluoride 1ΣC∞v
709 BrF- bromine fluoride anion 2ΣC∞v
710 BrF+ bromine fluoride cation 2ΠC∞v
711 BrCl- bromine chloride anion 2ΣC∞v
712 BrCl+ bromine chloride cation 2ΠC∞v
713 Br2 Bromine diatomic 1ΣgD∞h
714 Br2- bromine diatomic anion 2ΣuD∞h
715 Br2+ bromine diatomic cation 2ΠgD∞h
716 HCF Fluoromethylene 1A'Cs
717 HCCl Chloromethylene 1A'Cs
718 HCCl Chloromethylene 3A"Cs
719 CHBr bromomethylene 1A'Cs
720 CHBr bromomethylene 3A"Cs
721 HOF Hypofluorous acid 1A'Cs
722 DOCl Hypochlorous acid-d 1A'Cs
723 HOCl hypochlorous acid 1A'Cs
724 HOBr Hypobromous acid 1A'Cs
725 HOBr+ Hypobromous acid cation 2A"Cs
726 F2H+ Fluorine, protonated 1A'Cs
727 FHF- Hydrogen difluoride anion 1ΣgD∞h
728 Cl2H+ Chlorine, protonated 1A'Cs
729 CH2Br bromomethyl radical 2A'Cs
730 CH2F fluoromethyl radical 2ACs
731 CH2Cl chloromethyl radical 2A'Cs
732 CH2Cl chloromethyl radical 2B1C2v
733 NH2F monofluoroamine 1A'Cs
734 CD3F methylfluoride-d3 1A1C3v
735 CH3F Methyl fluoride 1A1C3v
736 CD3Cl methyl chloride d3 1A1C3v
737 CH3Cl Methyl chloride 1A1C3v
738 SiH3F monofluorosilane 1A1C3v
739 SiH3Cl chlorosilane 1A1C1
740 CH3Br methyl bromide 1A1C3v
741 SiH3Br bromosilane 1A1C3v
742 Ne2 Neon diatomic 1ΣgD∞h
743 Ne2+ Neon diatomic cation 2ΣuD∞h
744 Ar2 Argon diatomic 1SgD∞h
745 Ar2+ Argon diatomic cation 2ΣuD∞h
746 Li3 Lithium trimer 2B2C2v
747 Li3+ Lithium trimer cation 1A1'D3h
748 C3 carbon trimer 1ΣgD∞h
749 C3 carbon trimer 1A1C2v
750 C3+ carbon trimer cation 2ΣuD∞h
751 C3H3 cyclopropenyl radical 2A'Cs
752 C3H3 Propargyl radical 2B1Cs
753 C3H3- Propargyl anion 1A'Cs
754 C3H3+ cyclopropenyl cation 1A1D3h
755 C3H3+ Propargyl cation 1A1C2v
756 CH2CCH2 allene 1A1D2d
757 CH3CCH propyne 1A'C3v
758 C3H5 Allyl radical 2A2C2v
759 C3H5+ Allyl cation 1A1C2v
760 CH3CHCH 1-propenyl radical 2A'Cs
761 C3H7 n-Propyl radical 2A"C1
762 C3H7+ cyclopropane, protonated   
763 CH3CHCH3 Isopropyl radical 2AC2
764 CH3CHCH3+ Isopropyl cation 1AC2
765 C3H8 Propane 1A1C2v
766 SiH2(CH3)2 dimethylsilane 1A1C2v
767 LiCN lithium cyanide 1ΣC*V LiCN
768 LiCN lithium cyanide 1A'Cs
769 LiCN lithium cyanide 1ΣC*V LiNC
770 NaCN Sodium Cyanide 1ΣC∞v
771 NaCN Sodium Cyanide 1ACs
772 NaCN Sodium Cyanide 1ΣC∞v
773 ZnCN Zinc monocyanide 2ΣC∞v
774 ZnNC Zinc isocyanide 2ΣC∞v
775 CN2 3H-Diazirin-3-ylidene 1A1C2v
776 NCN Cyanoimidogen 3ΣgD∞h
777 NCN Cyanoimidogen 1ΣgD∞h
778 N3 azide radical 2ΠgD∞h
779 N3+ azide cation 3ΣgD∞h
780 N3+ azide cation 3ΣC∞v
781 HCCN cyanomethylene 3A"Cs
782 HCCN cyanomethylene 3ΣC∞v
783 HCCN cyanomethylene   
784 HN3 hydrogen azide 1A'Cs
785 HNCNH diiminomethane 1AC2
786 NH2CN cyanamide 1A'Cs
787 NH2CN cyanamide 1A1C2v
788 CH3CN Acetonitrile 1A1C3v
789 CH3NC methyl isocyanide 1A1C3v
790 CHNCH2 2H-Azirine   
791 CHNHCH 1H-Azirine   
792 H2CCNH Ethenimine   
793 H2CNCH methyleneaminomethylene   
794 HCCNH2 Ethynamine   
795 HNCNH2+ diiminomethane, protonated 1A'Cs
796 NCNH3+ Cyanamide, protonated 1A1C3v
797 CH2CHNH vinylazine 2A"CS cis
798 CH2CHNH vinylazine 2A"CS trans
799 CH3CHN methylmethaniminyl radical 2A'Cs
800 CH2CHNH2 aminoethene 1AC1
801 CH2NCH3 N-methylmethanimine 1A'Cs
802 CH3CHNH ethanimine 1A'CS NH up
803 CH3CHNH ethanimine 1A'CS NH down
804 C2H5NH+ Protonated Aziridine 1A1C2v
805 C2H6N+ aziridine, protonated 1A1C2v
806 NH2CH2NH2 diaminomethane 1A1C2v
807 CH3CH2NH2 Ethylamine   
808 CH3PHCH3 dimethylphosphine 1A'Cs
809 (CH3)2NH2+ dimethylammonium cation 1A1C2v
810 CH3CH2NH3+ ethylamine, protonated 1A'Cs
811 Li2O dilithium oxide 1ΣgD∞h
812 Li2O+ dilithium oxide cation 2ΠD∞h
813 Li2S dilithium sulfide 1ΣGD∞h
814 Li2S dilithium sulfide 1A1C2v
815 Na2O disodium monoxide 1ΣgLinear
816 Na2O disodium monoxide 1A1C2v
817 CCO Dicarbon monoxide 3ΣC∞v
818 CCO Dicarbon monoxide 1ΠC∞v
819 CNO- fulminate 1ΣC∞v
820 NCO isocyanato radical 2ΠC∞v
821 NCO- cyanate 1ΣC∞v
822 SCN thiocyanato radical 2ΠC∞v
823 SCN- thiocyanide anion 1ΣC∞v
824 BO2 Boron dioxide 2A'D∞h
825 BO2- Boron dioxide anion 1ΣgD∞h
826 BO2+ Boron dioxide cation 3ΣgD∞h
827 N2O Nitrous oxide 1ΣC∞v
828 N2O- Nitrous oxide anion 2A'Cs
829 N2O+ Nitrous oxide cation 2ΠC∞v
830 NNS Nitrogen sulfide 1ΣC∞v
831 PPO Phosphorus oxide phosphide 1ΣC∞v
832 CO2+ Carbon dioxide cation 2ΠC∞v
833 OCS Carbonyl sulfide 1ΣC∞v
834 OCS+ Carbonyl sulfide cation 2ΠC∞v
835 SiO2 silicon dioxide 1ΣgD∞h
836 CS2- Carbon disulfide anion 2A1C2v
837 TiO2 Titanium dioxide 1A1C2v
838 SiS2 Silicon disulfide 1ΣGD∞h
839 GeO2 Germanium dioxide 1ΣgD∞h
840 OCSe Carbonyl selenide 1ΣC∞v
841 GeS2 Germanium disulfide 1ΣGD∞h
842 CSe2 Carbon diselenide 1A1D∞h
843 NO2 Nitrogen dioxide 2A1C2v
844 NO2- Nitrogen dioxide anion 1A1C2v
845 NO2+ Nitrogen dioxide cation 1ΣGD∞h
846 PO2 Phosphorus dioxide 2A1C2v
847 PO2- Phosphorus dioxide anion 1A1C2v
848 PO2+ Phosphorus dioxide cation 1ΣGD∞h
849 AsO2 Aresenic dioxide 2A1C2v
850 O3 Ozone 1A1Cs
851 O3- Ozone anion 2B1C2v
852 O3+ Ozone cation 2A1C2v
853 SO2 Sulfur dioxide 1A1C2v
854 SO2- Sulfur dioxide anion 2B1C2v
855 SO2+ Sulfur dioxide cation 2A1C2v
856 SSO Disulfur monoxide 1A'Cs
857 S3 Sulfur trimer 1A1C2v
858 S3- Sulfur trimer anion 2B1C2v
859 S3+ Sulfur trimer cation 2B2C2v
860 SeO2 Selenium dioxide 1A1C2v
861 SeO2+ Selenium dioxide cation 2A1C2v
862 HCCO ketenyl radical 2ΠC∞v
863 HCCO ketenyl radical 2A"Cs
864 HCNO fulminic acid 1ΣC∞v
865 HCNO fulminic acid 1A'Cs
866 HOCN cyanic acid 1A'Cs
867 HCO2- formate anion 1A1C2v
868 HNNO+ Nitrous oxide, N-protonated 1A'Cs
869 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
870 HCOO formate neutral radical 2A'Cs
871 HOCO Hydrocarboxyl radical 1A'cis
872 HOCO+ Hydrocarboxyl cation 1A'Cs
873 HNO2 Nitrous acid 1A'Cs
874 HNO2+ nitrous acid cation 2A'Cs
875 O3H+ protonated ozone 1A'Cs
876 SO2H+ protonated sulfur dioxide 1A'Cs
877 CH2CO Ketene 1A1C2v
878 CH2CO+ Ketene cation 2B1C2v
879 HCCOH ethynol 1A'Cs
880 Be(OH)2 Beryllium hydroxide   
881 Be(OH)2 Beryllium hydroxide   
882 Mg(OH)2 Magnesium dihydroxide 1AC2
883 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
884 NH2NO Nitrosamide 1AC1
885 H2COO Dioxymethyl radical 2A'Cs
886 H2COO+ dioxymethyl cation 2A'Cs
887 HCOOH Formic acid 1A'Cs
888 HCOOH Formic acid   
889 H2O3 Hydrogen trioxide 1AC2
890 HSSSH trisulfane 1AC2
891 HSSSH trisulfane 1A'Cs
892 NaOCH3 Sodium methoxide 1A1C3v
893 CH2BOH hydroxy(methylene)borane 1A'Cs
894 BH3CO Borane carbonyl 1A1C3v
895 CH3BO Borane, methyloxo- 1A1C3v
896 CH2CHO Vinyloxy radical 2A"Cs
897 CH2COH+ ketene, protonated   
898 CH3CO Acetyl radical 2A'Cs
899 CH3CO+ acetyl cation 1A1C3v
900 CH2NOH formaldoxime 1A'Cs
901 CH3NO nitrosomethane 1A'Cs
902 CHONH2 formamide 1A'Planar
903 CHONH2 formamide 1ANon-Planar
904 CNOH3 1,2-oxaziridine 1AC1
905 HOCHNH hydroxymethylimine 1A'CS H all up
906 HOCHNH hydroxymethylimine 1A'CS OH down
907 HOCHNH hydroxymethylimine 1A'CS CH up
908 CH2OOH CH2OOH radical 2AC1
909 CH3OO methylperoxy radical 2A"Cs
910 CH3OO- methylperoxy anion 1A'Cs
911 CH3OO+ methylperoxy cation 1A'Cs
912 CH2CHOH ethenol 1A'Cs
913 CH3CHO Acetaldehyde 1A'Cs
914 C2H4S Thiirane 1A1C2v
915 CH3CHS Thioacetaldehyde 1A'C1
916 H2CONH2+ protonated formamide 1A'Cs
917 CH2(OH)2 methanediol 1AC2
918 CH3OOH Methyl peroxide 1AC1
919 C2H4OH+ ethylene oxide, protonated 1A'Cs
920 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
921 CH2CH2OH 2-hydroxy ethyl radical 2AC1
922 CH3CH2O Ethoxy radical 2A'Cs
923 CH3CHOH 1-hydroxy-ethyl radical 2AC1
924 CH3CHOH+ acetaldehyde, protonated 1A'Cs
925 CH3OCH2 methoxymethyl radical 2AC1
926 CH3CH2SH ethanethiol 1A'Cs
927 CH3CH2SH ethanethiol 1AC1
928 CH3SCH3 Dimethyl sulfide 1A1C2v
929 CH3SeCH3 dimethylselenide 1A1C2v
930 CuF2 Copper difluoride 2ΠgD∞h
931 CNF iso cyanogen fluoride 1ΣC∞v
932 FCN Cyanogen fluoride 1ΣC∞v
933 ClCN chlorocyanogen 1ΣC∞v
934 BrCN Cyanogen bromide 1ΣC∞v
935 BeF2 Beryllium fluoride 1ΣgD∞h
936 MgF2 Magnesium fluoride 1ΣgD∞h
937 BeCl2 Beryllium chloride 1ΣgD∞h
938 MgCl2 Magnesium dichloride 1ΣgC2v
939 CaCl2 Calcium Chloride 1ΣgD∞h
940 FCO Carbonyl fluoride 2A'Cs
941 FCO+ Carbonyl fluoride cation 1ΣC∞v
942 ClCO carbonyl monochloride 2A'Cs
943 BF2 Boron difluoride radical 2A1C2v
944 FNO Nitrosyl fluoride 1A'Cs
945 ClNO Nitrosyl chloride 1A'Cs
946 FNS Thionitrosyl fluoride 1A'Cs
947 FSN Thiazyl fluoride 1A'Cs
948 BrNO Nitrosyl bromide 1A'Cs
949 CF2 Difluoromethylene 1A1D∞h
950 CF2 Difluoromethylene 3B1C2v
951 CF2- Difluoromethylene anion 2B1C2v
952 CF2+ Difluoromethylene cation 2A1C2v
953 CFCl chlorofluoromethylene 1A'Cs
954 SiF2 Silicon difluoride 1A1C2v
955 SiF2 Silicon difluoride 3B1C2v
956 SiF2+ Silicon difluoride cation 2A1C2v
957 CCl2 dichloromethylene 1A1C2v
958 CCl2- dichloromethylene anion 2B1C2v
959 CCl2+ dichloromethylene cation 2A1C2v
960 SiCl2 Dichlorosilylene 1A1C2v
961 GeF2 Germanium difluoride 1A1C2v
962 GeCl2 Germanium dichloride 1A1C2v
963 CBr2 dibromomethylene 1A1C2v
964 CBr2 dibromomethylene 3B1C2v
965 ClOO chloroperoxy radical 2A"Cs
966 ClOO+ chloroperoxy cation 1A'Cs
967 OClO Chlorine dioxide 2B1D∞h
968 OClO- Chlorine dioxide anion 1A'Cs
969 OClO+ Chlorine dioxide cation 1A1C2v
970 ClSO Sulfur chloride oxide 2A"Cs
971 ClS2 Sulfur chloride 2A"Cs
972 OBrO Bromine dioxide radical 2B1C2v
973 NF2 Difluoroamino radical 2B1C2v
974 NF2+ Difluoroamino cation 1A1C2v
975 FClO chlorosyl fluoride 1A'Cs
976 F2O Difluorine monoxide 1A1C2v
977 ClOF Chlorine hypofluorite 1A'Cs
978 SF2 sulfur difluoride 1A1C2v
979 SF2- sulfur difluoride anion 2A'Cs
980 SF2- sulfur difluoride anion 2ΠD∞h
981 SF2+ sulfur difluoride cation 2B1C2v
982 Cl2O Dichlorine monoxide 1A1C2v
983 SCl2 Sulfur dichloride 1A1C2v
984 BrOCl Bromine hypochlorite 1A'Cs
985 BrOBr Bromine oxide 1A1C2v
986 F3- trifluoride anion 1ΣgD∞h
987 Cl3- trichloride anion 1ΣgD∞h
988 HCCF Fluoroacetylene 1ΣC∞v
989 HCCF+ fluoroacetylene cation 2ΠC∞v
990 HCCCl Chloroacetylene 1ΣC∞v
991 HCCBr bromoacetylene 1ΣC∞v
992 HFCO formyl fluoride 1A'Cs
993 HFCO+ formyl fluoride cation 2A'Cs
994 COHCl Formyl chloride 1A'Cs
995 COHBr Formyl bromide 1A'Cs
996 BHF2 Difluoroborane 1A1C2v
997 BHCl2 Borane, dichloro- 1A1C2v
998 CHCl2 dichloromethyl radical 2B1C2v
999 CHCl2 dichloromethyl radical 2A'Cs
1000 CHF2 difluoromethyl radical 2ACs
1001 HOClO Chlorous acid 1AC1
1002 CH2FCl fluorochloromethane 1A'Cs
1003 CH2BrF Methane, bromofluoro- 1A'Cs
1004 CH2BrCl Methane, bromochloro- 1A'Cs
1005 CH2Br2 dibromomethane 1A1C2v
1006 SiH2Cl2 dichlorosilane 1A1C2v
1007 C2H3Br vinyl bromide 1A'Cs
1008 CH3OCl methyl hypochlorite 1A'Cs
1009 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1010 CHClCH3 1-chloroethyl radical 2AC1
1011 C2H5Br Ethyl bromide 1A'Cs
1012 KrF2 Krypton difluoride 1ΣGD∞h
1013 B4H10 Tetraborane(10) 1A1C2v
1014 C4 Carbon tetramer 3ΣgD∞h
1015 C4+ Carbon tetramer cation 2ΠgD∞h
1016 C4H2 Diacetylene 1ΣgD∞h
1017 C4H2+ diacetlyene cation 2ΠgD∞h
1018 C2H3CCH 1-Buten-3-yne 1A'C1
1019 C4H4 cyclobutadiene 1AgD2h
1020 H2CCCCH2 Butatriene 1AgD2h
1021 C4H6 1-Methylcyclopropene 1AC1
1022 C4H6 Cyclobutene 1A1C2v
1023 C4H6 Methylenecyclopropane 1A1C2v
1024 CH2CCHCH3 1,2-Butadiene 1A'C1
1025 CH2CHCHCH2 1,3-Butadiene 1AC2
1026 CH3CCCH3 2-Butyne 1A1'D3h
1027 CHCCH2CH3 1-Butyne 1A'Cs
1028 CH3CHCHCH2 methylallyl radical 2A"Cs
1029 C4H8 methylcyclopropane 1A'Cs
1030 CH2CHCH2CH3 1-Butene 1AC1
1031 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1032 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1033 C(CH3)3 Tert-butyl radical 2A"C3v
1034 CH2CH(CH3)2 Isobutyl radical 2A'C1
1035 CH3CHCH2CH3 2-Butyl radical 1AC1
1036 CH3CH2CH2CH3 Butane 1AgAnti
1037 CH3CH2CH2CH3 Butane 1AGauche
1038 Li3N trilithium nitride 1A'D3h
1039 Li3N trilithium nitride 1A1C3v
1040 C2N2 Cyanogen 1ΣgD∞h
1041 C2N2+ Cyanogen cation 2ΠgD∞h
1042 P4 Phosphorus tetramer 1A1Td
1043 As4 Arsenic tetramer 1A1Td
1044 HCCCN Cyanoacetylene 1ΣC∞v
1045 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1046 C3H3N+ acrylonitrile cation 2A"Cs
1047 CH3N3 methyl azide 1A'Cs
1048 NH2CCNH2 Diaminoacetylene 1AC2
1049 NH2CH2CN Aminoacetonitrile 1A'Cs
1050 CH3NHN2+ methyl azide, protonated 1AC1
1051 CH5N3 Guanidine 1AC1
1052 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1053 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1054 CH6N3+ guanidinium 1A1'D3h
1055 CH6N3+ guanidinium 1A1D3
1056 C3H7N Cyclopropylamine 1A'C1
1057 CH7N3 triaminomethane   
1058 CH3NHNHCH3 dimethyl hydrazine 1AC2
1059 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1060 P(CH3)3 trimethylphosphine 1A1C3v
1061 (CH3)3NH+ protonated trimethyl amine   
1062 C3H7NH3+ n-propylamine, protonated 1A'Cs
1063 C3O Tricarbon monoxide 1ΣC∞v
1064 B2O2 Diboron dioxide 1ΣgD∞h
1065 ONNO NO dimer 1A1cis C2V
1066 S2N2 Disulfur dinitride 1AGD2h
1067 CO3-- carbonate 1A1'D3h
1068 NO3 Nitrogen trioxide 2A1'all bonds equal
1069 NO3- nitrate anion 1A1'D3h
1070 NO3+ nitrogen trioxide cation 1A1C2v
1071 NO3+ nitrogen trioxide cation 1A1'D3h
1072 SO3 Sulfur trioxide 1A1'D3h
1073 SO3- Sulfur trioxide anion 2A1pyramidal
1074 SO3+ Sulfur trioxide cation 2A2'D3h
1075 SeO3 selenium trioxide 1A1'D3h
1076 HNO3 Nitric acid 1A'Cs
1077 HSO3 Hydroxysulfonyl radical 2AC1
1078 NH2NO2 nitramide 1A'Cs
1079 C2H2O2 Ethanedial 1AgC2h
1080 H2CO3 Carbonic acid 1A1C2v
1081 H2NO3+ Nitric Acid, Protonated 1A1C2v
1082 H2SO3 Sulfurous acid 1A'Cs
1083 CH3ONO Methyl nitrite 1A'C1
1084 NH2COOH Carbamic acid 1A'Cs
1085 NH2COOH Carbamic acid 1AC1
1086 H3BO3 Boric acid 1A'C3h
1087 H3CO3+ carbonic acid, protonated 1A'C3h
1088 C3H4O allenol 1A'Cs
1089 C3H4O Cyclopropanone 1A1C2v
1090 C3H4O Methylketene 1A'Cs
1091 NH2CONH2 Urea 1AC2
1092 NH2CONH2 Urea 1A'Cs
1093 NH2CONH2 Urea 1A1C2v
1094 C2H4O2 1,3-dioxetane 1AgD2h
1095 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1096 NH3COOH+ protonated Carbamic acid 1A'Cs
1097 CH3COCH2 Acetonyl radical 2A"Cs
1098 CH3CHNOH Acetaldoxime 1A'CS cis
1099 HCONHCH3 N-methylformamide 1A'CS cis
1100 HCONHCH3 N-methylformamide 1A'CS trans
1101 CH5N2O+ urea, N-protonated 1A'Cs
1102 H2NCOHNH2+ urea, protonated 1A'Cs
1103 C2H5OO ethylperoxy radical 2A'Cs
1104 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1105 C3H5OH Cyclopropanol 1AC1
1106 C3H6O 2-Propen-1-ol 1AC1
1107 C3H6O Acetone enol 1A'Cs
1108 C3H6O Oxetane 1A1C2v
1109 C3H6O Oxetane 1A'Cs
1110 CH3COCH3- acetone anion 2A'Cs
1111 C3H6S Thiirane, methyl- 1AC1
1112 CH3CSCH3 Thioacetone 1A1C2v
1113 CH3OOCH3 dimethylperoxide 1AgC2h
1114 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1115 CH3SSCH3 Disulfide, dimethyl 1AC2
1116 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1117 CH3OC2H5 Ethane, methoxy- 1A'Cs
1118 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1119 Na2Cl2 Disodium dichloride 1AgC2h
1120 C2F2 difluoroacetylene 1ΣgD∞h
1121 C2Cl2 dichloroacetylene 1ΣgC2h
1122 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1123 FNO2 Nitryl fluoride 1A1C2v
1124 FONO Nitrosyl hypofluorite 1A'CS cis
1125 ClNO2 Nitryl chloride 1A1C2v
1126 ClONO chlorine nitrite 1A'CS cis
1127 BrONO Bromine nitrite 1A'CS trans
1128 N2F2 (Z)-Difluorodiazene 1A1C2v
1129 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1130 Cl2CS Thiophosgene 1A1C2v
1131 COBr2 Carbonic dibromide 1A1C2v
1132 BF3 Borane, trifluoro- 1A'D3h
1133 BF3- Borane, trifluoro- anion 2A1D3h
1134 BF3- Borane, trifluoro- anion 2A1C3v
1135 BF3+ boron trifluoride cation 2A2'D3h
1136 BF3+ boron trifluoride cation 2B2C2v
1137 BF3+ boron trifluoride cation   
1138 AlF3 Aluminum trifluoride 1A1'D3h
1139 AlF2Cl Aluminum chloride difluoride 1A1C2v
1140 ScF3 Scandium trifluoride 1A1'D3h
1141 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1142 BCl3 Borane, trichloro- 1A1'D3h
1143 GaF3 Gallium trifluoride 1A1'D3h
1144 AlCl3 Aluminum trichloride 1A1'D3h
1145 GaCl3 Gallium trichloride 1A1'D3h
1146 BBr3 Boron tribromide 1A1'D3h
1147 ClO3- chlorate anion 1A1C3v
1148 CF3 Trifluoromethyl radical 2A1C3v
1149 CF3- Trifluoromethyl anion 1A1C3v
1150 CF3+ Trifluoromethyl cation 1A1'D3h
1151 SiF3 Silicon trifluoride radical 2A1C3v
1152 SiF3+ Silicon trifluoride cation 1A1'D3h
1153 CCl3 Trichloromethyl radical 2A1C3
1154 CCl3- Trichloromethyl anion 1A1C3v
1155 CCl3+ Trichloromethyl cation 1A1'D3h
1156 SiCl3 trichlorosilyl radical 2A1C3v
1157 SiCl3+ trichlorosilyl cation 1A1'D3h
1158 FOOF Perfluoroperoxide 1AC2
1159 ClO2F Chloryl fluoride 1A'Cs
1160 F2SO Thionyl Fluoride 1A'Cs
1161 ClOOCl Dichlorine dioxide 1AC2
1162 FSSF Difluorodisulfane 1AC2
1163 S2F2 Thio-thionyl fluoride 1A'Cs
1164 SOCl2 thionyl chloride 1A'Cs
1165 SeOCl2 selenium oxychloride 1A'Cs
1166 NF3 Nitrogen trifluoride 1A1C3v
1167 NF3- Nitrogen trifluoride anion 2A1C3v
1168 NF3- Nitrogen trifluoride anion 2ACs
1169 NF3+ Nitrogen trifluoride cation 2A1C3v
1170 PF3 Phosphorus trifluoride 1A1C3v
1171 NCl3 nitrogen trichloride 1A1C3v
1172 AsF3 Arsenic trifluoride 1A1C3v
1173 PCl3 Phosphorus trichloride 1A1C3v
1174 AsCl3 Arsenous trichloride 1A1C3v
1175 NBr3 Nitrogen Tribromide 1A1C3v
1176 PBr3 Phosphorus tribromide 1A1C3v
1177 ClSSCl Disulfur dichloride 1AC2
1178 SF3 Sulfur trifluoride 2A'Cs
1179 ClF3 Chlorine trifluoride 1A1'D3h
1180 ClF3 Chlorine trifluoride 1A1C2v
1181 BrF3 Bromine trifluoride 1A1C2v
1182 HClO3 Chloric Acid 1A'Cs
1183 HClO3 Chloric Acid 1AC1
1184 CDCl3 trichloromethane-d 1A1C3v
1185 CHBrF2 Methane, bromodifluoro- 1A'Cs
1186 SiHCl3 Trichlorosilane 1A1C3v
1187 CHFClBr fluorochlorobromomethane 1AC1
1188 CHBrCl2 Methane, bromodichloro- 1A'Cs
1189 NF3H+ protonated nitrogen trifluoride 1A1C3v
1190 AsF3H+ Arsenic trifluoride, protonated   
1191 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1192 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1193 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1194 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1195 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1196 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1197 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1198 CH3COF Acetyl fluoride 1A'NULL
1199 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1200 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1201 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1202 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1203 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1204 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1205 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1206 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1207 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1208 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1209 CH3CHFCH3 2-Fluoropropane 1A'Cs
1210 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1211 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1212 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1213 B5H9 pentaborane9   
1214 C5H5 cyclopentadienyl radical 2B1C2v
1215 C5H6 1,3-Cyclopentadiene 1A1C2v
1216 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1217 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1218 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1219 C5H6 Cyclopropylacetylene 1A'C1
1220 C5H6 Propellane 1A1D3h
1221 C5H7 cyclopentenyl radical 2A2C2v
1222 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1223 C5H8 1,2-Pentadiene 1A'C1
1224 C5H8 1,3-Pentadiene, (E)- 1A'C1
1225 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1226 C5H8 1,4-Pentadiene 1AC2
1227 C5H8 1-pentyne 1A'Cs
1228 C5H8 2,3-Pentadiene 1AC1
1229 C5H8 Cyclobutane, methylene- 1A'Cs
1230 C5H8 Ethenylcyclopropane 1A'Cs
1231 C5H10 1-Butene, 2-methyl- 1AC1
1232 C5H10 2-Butene, 2-methyl- 1A'Cs
1233 C5H10 2-Pentene, (E)- 1A'Cs
1234 C5H10 2-Pentene, (Z)- 1AC1
1235 C5H10 Cyclopentane 1AC1
1236 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1237 C5H11 2-Methylbut-2-yl radical 1AC1
1238 C5H12 Propane, 2,2-dimethyl- 1A1Td
1239 N2O3 Dinitrogen trioxide 1A'Cs
1240 CH2N4 1H-Tetrazole 1A'Cs
1241 C3H3N2 imidazolyl radical 2B1C2v
1242 C3H3N2- imidizolyl anion 1A1C2v
1243 C4H4N pyrrolide radical 2A2C2v
1244 C4H4N- pyrrolide anion 1A1C2v
1245 C3H4N2 1H-Imidazole 1A'Cs
1246 C3H4N2 2H-Imidazole 1A1C2v
1247 C3H4N2 4H-Imidazole 1A'Cs
1248 C4H5N (E)-2-Butenenitrile 1A'Cs
1249 C4H5N (Z)-2-Butenenitrile 1A'Cs
1250 C4H5N Cyclopropanecarbonitrile 1A'Cs
1251 C4H5N Pyrrole 1A1C2v
1252 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1253 C4H6N+ pyrrole, beta-protonated 1A'Cs
1254 C4H6N+ pyrrole, protonated 1A1C2v
1255 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1256 CH3CH2CH2CN Butanenitrile 1A'Cs
1257 C4H9N Cyclobutylamine 1A'Cs
1258 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1259 NH(C2H5)2 diethylamine 1A'Cs
1260 NC4H12+ tetramethyl ammonium cation 1A1Td
1261 C3O2 Carbon suboxide 1ΣGD∞h
1262 C3O2+ Carbon suboxide cation 2ΠUD∞h
1263 MgCO3 Magnesium Carbonate 1A1C2v
1264 BeCO3 Beryllium Carbonate 1A1C2v
1265 ONONO Nitrosyl nitrite 1A1C2v
1266 PO4--- phosphate 1A1Td
1267 SO4-- sulfate 1A1Td
1268 HOONO2 peroxy nitric acid 1AC1
1269 HSO4- bisulfate anion 1A'Cs
1270 C3H2O2 Propiolic acid 1A'Cs
1271 CHOCOOH oxo acetic acid 1A'Cs
1272 H2SO4 Sulfuric acid 1AC1
1273 H2SeO4 Selenic acid 1AC2
1274 C3H3NO Oxazole 1A'Cs
1275 CH3NO3 Methyl nitrate 1A'Cs
1276 H3PO4 Phosphoric Acid 1AC3
1277 CH3COCCH 3-butyn-2-one 1A'Cs
1278 C3H4O2 Methyl glyoxal 1A'Cs
1279 C3H4O2 propanedial 1AC1
1280 C3H4O2 propenalol 1A'Cs
1281 HOCHCCHOH allenediol 1AC2
1282 C2H4O3 1,2,3-trioxolane 1A'Cs
1283 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1284 CH3OCH2CN Methoxyacetonitrile 1AC1
1285 CH3SO2NH2 methanesulfonamide 1A'Cs
1286 C4H6O cis-2-butenal 1ACs
1287 C4H6O Cyclobutanone 1A1C2v
1288 C4H6O Furan, 2,3-dihydro- 1AC1
1289 C4H6O Furan, 2,5-dihydro- 1A1Cs
1290 CH2CHOCHCH2 Vinyl ether 1AC1
1291 CHOCHCHCH3 2-Butenal 1A'Cs
1292 C4H6S Thiophene, 2,3-dihydro- 1AC1
1293 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1294 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1295 CH2CHSCHCH2 Divinyl sulfide   
1296 C2H6N2O Urea, methyl- 1AC1
1297 C3H6O2 1,3-Dioxolane 1AC1
1298 CH3CH2COOH Propanoic Acid 1A'Cs
1299 C2H6O2S Dimethyl sulfone 1A1C2v
1300 CH3SSSCH3 dimethyl trisulfide 1AC2
1301 C4H8O Cyclobutanol 1A'C1
1302 C4H8S Thiophene, tetrahydro- 1AC1
1303 C3H8O2 1,3-Propanediol 1A1C1
1304 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1305 C4H10O 1-Butanol 1A'Cs
1306 C4H10O 2-Butanol, (.+/-.)- 1AC1
1307 C4H10O Methyl propyl ether 1AC1
1308 C4H10O Propane, 2-methoxy- 1A'Cs
1309 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1310 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1311 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1312 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1313 FNO3 Fluorine nitrate 1A'Cs
1314 ClONO2 Chlorine nitrate 1A'Cs
1315 BrONO2 Bromine nitrate 1A'Cs
1316 ClO4- perchlorate anion 1A1Td
1317 BF4- tetrafluoroboron anion 1A1Td
1318 ClFO3 Perchloryl fluoride 1A1Cs
1319 SO2F2 Sulfuryl fluoride 1A1C2v
1320 SO2Cl2 Sulfuryl chloride 1A1C2v
1321 F3NO Nitrogen trifluoride oxide 1A1C3v
1322 F3PO Phosphoryl fluoride 1A1C3v
1323 Cl3PO Phosphoryl chloride 1A1C3v
1324 SiF4 Silicon tetrafluoride 1A1Td
1325 TiF4 Titanium tetrafluoride 1A1Td
1326 CF3Br Bromotrifluoromethane 1A1C3v
1327 GeF4 Germanium tetrafluoride 1A1Td
1328 SiCl4 Silane, tetrachloro- 1A1Td
1329 GeCl4 Germanium Tetrachloride 1A1Td
1330 CBr2Cl2 dibromodichloromethane 1A1C2v
1331 CFBr3 fluorotribromomethane 1A1C3v
1332 CBr3Cl tribromochloromethane 1A1C3v
1333 CBr4 Carbon tetrabromide 1A1Td
1334 SiBr4 Silicon tetrabromide 1A1Td
1335 ClOF3 Chlorine trifluoride oxide 1A'Cs
1336 SF4 Sulfur tetrafluoride 1A1C2v
1337 HClO4 perchloric acid 1ACs
1338 HSO3F Fluorosulfonic acid 1AC1
1339 CF3OH trifluoromethanol 1A'Cs
1340 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1341 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1342 SiCl3CH3 methyltrichlorosilane 1A1C3v
1343 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1344 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1345 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1346 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1347 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1348 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1349 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1350 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1351 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1352 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1353 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1354 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1355 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1356 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1357 NH3BF3 Amminetrifluoroboron 1A1C3v
1358 C6H2 hexatriyne 1ΣgD∞h
1359 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1360 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1361 C6H4 Benzyne 1A1C2v
1362 C6H5 phenyl 2A1C2v
1363 C6H5- phenyl anion 1A1C2v
1364 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1365 C6H6 2,4-Hexadiyne 1A1'D3h
1366 C6H6 Benzvalene 1A1C2v
1367 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1368 C6H6 Trimethylenecycopropane 1A'D3h
1369 C6H7+ benzene, protonated 1A1C2v
1370 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1371 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1372 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1373 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1374 C6H8 1,4-Cyclohexadiene 1AgC2v
1375 C6H8 3-Methylenecyclopentene 1AC1
1376 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1377 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1378 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1379 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1380 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1381 C6H10 1,4-Hexadiene, (E)- 1AC1
1382 C6H10 1,4-Hexadiene, (Z)- 1AC1
1383 C6H10 1,5-Hexadiene 1AgC2
1384 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1385 C6H10 1-Hexyne 1A'Cs
1386 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1387 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1388 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1389 C6H10 2-Hexyne 1A'C1
1390 C6H10 3-Hexyne 1A1C2v
1391 C6H10 Cyclopentene, 1-methyl- 1AC1
1392 C6H10 Cyclopentene, 3-methyl- 1AC1
1393 C6H10 Cyclopentene, 4-methyl- 1AC1
1394 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1395 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1396 C6H12 (E)-3-methylpent-2-ene 1AC1
1397 C6H12 (E)-hex-3-ene 1AGCi
1398 C6H12 (Z)-3-methylpent-2-ene 1AC1
1399 C6H12 (Z)-hex-2-ene 1AC1
1400 C6H12 (Z)-hex-3-ene 1AC2
1401 C6H12 2,3-dimethylbut-1-ene 1A'C2
1402 C6H12 Ethylcyclobutane 1AC1
1403 C6H12 hex-1-ene 1A'Cs
1404 C4N2 2-Butynedinitrile 1ΣgD∞h
1405 C4H2N2 Fumaronitrile 1AgC2h
1406 CH3N5 5-Aminotetrazole 1AC1
1407 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1408 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1409 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1410 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1411 B3N3H6 borazine 1A1'D3h
1412 C6H6 Fulvene 1A1C2v
1413 C5H6N+ Pyridinium 1A1C2v
1414 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1415 C5H7N (E)-2-Pentenenitrile 1A'Cs
1416 C5H7N (E)-3-Pentenenitrile 1AC1
1417 C5H7N (Z)-2-Pentenenitrile 1AC1
1418 C5H7N Cyclobutanecarbonitrile 1A'Cs
1419 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1420 C5H9N Butanenitrile, 2-methyl- 1AC1
1421 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1422 C5H11N Cyclopentanamine 1A'Cs
1423 C4H12N2 1,2-Butanediamine 1AC1
1424 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1425 Na2CO3 Sodium Carbonate 1A1C2v
1426 C2O4-- oxalate anion 1A1D2d
1427 MgSO4 Magnesium Sulfate 1A1C2v
1428 N2O4 Dinitrogen tetroxide 1AgD2d
1429 C2H2O4 Oxalic Acid 1AgC2h
1430 C2H3NO3 Oxamic acid 1A'H out
1431 C2H3NO3 Oxamic acid 1A'H in
1432 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1433 C2H4N2O2 Oxalamide 1AgC2h
1434 C2H4N2S2 Ethanedithioamide 1AGC2h
1435 C2H4CO3 Ethylene carbonate 1A1C2v
1436 C2H4CO3 Ethylene carbonate 1AC2
1437 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1438 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1439 C2H4O4 Formic acid dimer 1AGC2h
1440 C4H5NO 3-Methylisoxazole 1AC1
1441 C4H5NO Isoxazole, 5-methyl- 1AC1
1442 C4H5NS 4-Methylthiazole 1AC1
1443 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1444 C5H6O 2H-Pyran   
1445 C5H6O 2-methylfuran 1A'Cs
1446 C5H6O 3-Methylfuran 1A'Cs
1447 C5H6O Pentadienal   
1448 C5H6S Thiophene, 2-methyl- 1A'Cs
1449 C5H6S Thiophene, 3-methyl- 1A'Cs
1450 C4H6O2 2,3-Butanedione 1AgC2h
1451 C4H6O2 Crotonic Acid 1A'Cs
1452 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1453 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1454 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1455 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1456 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1457 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1458 C4H6OS Vinyl sulfoxide 1A'Cs
1459 CH6N4S Carbonothioic dihydrazide 1AC2
1460 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1461 C2H6N2O2 Dimethylnitroamine 1AC1
1462 C3H6O3 1,3,5-Trioxane 1A1C1
1463 C3H6S3 1,3,5-Trithiane 1A1C3v
1464 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1465 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1466 C4H7NO 2-Pyrrolidinone 1AC1
1467 C4H7NO Ethoxyacetonitrile 1A'Cs
1468 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1469 C3H7ONO Propyl nitrite 1A'Cs
1470 C3H7ONO Propyl nitrite 1AC1
1471 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1472 C5H8O Cyclopentanone 1AC2
1473 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1474 C5H8O Methyl cyclopropyl ketone 1A'Cs
1475 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1476 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1477 NH2CONHC2H5 Urea, ethyl- 1AC1
1478 C4H8O2 1,3-Dioxane 1A'Cs
1479 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1480 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1481 C4H8O2 Ethyl acetate 1A'Cs
1482 C4H8OS s-Ethyl thioacetate 1AC1
1483 C3H8O2S (Methylsulfonyl)ethane 1AC1
1484 C4H9NO Butanamide 1AC1
1485 C4H9NO Propanamide, 2-methyl- 1AC1
1486 C5H10O 2-Butanone, 3-methyl- 1AC1
1487 C5H10O 2-methylbutyraldehyde 1AC1
1488 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1489 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1490 C5H10S 3-Ethylthio-1-propene 1A'C1
1491 C5H10S Cyclopentanethiol 1AC1
1492 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1493 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1494 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1495 C4H10S2 1,4-Butanedithiol 1AgC2h
1496 C4H11NO Diethylhydroxylamine 1A'Cs
1497 C5H12O 2-Butanol, 3-methyl- 1AC1
1498 C5H12O 2-Pentanol 1AC1
1499 C5H12O 3-Pentanol 1AC1
1500 C5H12O Butane, 1-methoxy- 1A'Cs
1501 C5H12O Propane, 1-ethoxy- 1A'Cs
1502 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1503 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1504 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1505 C5H12S 1-Propanethiol, 2,2-dimethyl-   
1506 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1507 C5H12S Butane, 1-(methylthio)- 1A'Cs
1508 C5H12S Ethyl propyl sulfide 1A'Cs
1509 C5H12S Propane, 2-(ethylthio)- 1A'C1
1510 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1511 ClCOClCO Oxalyl chloride 1AGC2h
1512 B2F4 Diboron tetrafluoride 1AGD2h
1513 B2Cl4 Diboron tetrachloride 1A1D2
1514 CF2CCl2 difluorodichloroethylene 1A1C2v
1515 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1516 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1517 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1518 PF5 Phosphorus pentafluoride 1A1'D3h
1519 AsF5 Arsenic pentafluoride 1A1'D3h
1520 PCl5 Phosphorus pentachloride 1A1'C4v
1521 SF5 Sulfur pentafluoride 2A1C4v
1522 SF5+ pentafluoro sulfur cation 1A1'D3h
1523 BrF5 bromine pentafluoride 1A1C4v
1524 ClF5 chlorinepentafluoride 1A1C4v
1525 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1526 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1527 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1528 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1529 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1530 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1531 CF3COOH trifluoroacetic acid 1A'Cs
1532 C4H3ClO Furan, 2-chloro 1A'Cs
1533 C4H3ClO Furan,3-chloro 1A'Cs
1534 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1535 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1536 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1537 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1538 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1539 C5H11Cl Pentane, 1-chloro- 1A'Cs
1540 C4H8O2 Butanoic acid 1AC1
1541 C6H5CH2 benzyl radical 2B1Cs
1542 C7H7 cycloheptatrienyl radical 2A2C2v
1543 C7H7+ cycloheptatrienyl cation 1A1'D7h
1544 C7H14 cycloheptane 1AC2
1545 C7H16 2-methylhexane 1AC1
1546 C7H16 3-methylhexane 1AC1
1547 C6H15N triethylamine 1AC3
1548 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1549 C5H4O2 furfural 1A'OCCO cis
1550 C5H4O2 furfural 1A'OCCO trans
1551 C5H5NO 2(1H)-Pyridinone 1A'Cs
1552 C5H5NO 2(3H)-Pyridinone 1ACs
1553 C5H5NO 2(5H)-Pyridinone 1A'Cs
1554 C5H5NO 3(2H)-Pyridinone 1A'Cs
1555 C5H5NO 3(4H)-Pyridinone 1A'C1
1556 C5H5NO 3(6H)-Pyridinone 1A'Cs
1557 C5H5NO 4(1H)-Pryidinone 1A'Cs
1558 C5H5NO 4(3H)-Pryidinone 1A'Cs
1559 C5H5NO 4-Pyridinol 1A'Cs
1560 C6H6O 2,4-Cyclohexadienone 1ACs
1561 C6H6O 2,5-Cyclohexadienone 1A1C2v
1562 HO2CCHNH2CH2OH Serine 1AC1
1563 C5H8O2 Acetylacetone 1AC2
1564 C7H10 Norbornene   
1565 C6H12O Oxepane   
1566 C3H7OC3H7 di-n-propyl ether 1A1C2v
1567 C3H7OC3H7 di-n-propyl ether 1AC2
1568 CF3COO- trifluoro acetate anion 1A'Cs
1569 CF3COF trifluoroacetyl fluoride 1A'Cs
1570 PF6 Hexafluorophosphate neutral 2B2C2v
1571 PF6- Hexafluorophosphate ion 1A1GOh
1572 SF6 Sulfur Hexafluoride 1A1GOh
1573 SeF6 Selenium hexafluoride 1A1GOh
1574 SF5Cl sulfur chloropentafluoride 1A1C4v
1575 CF3CHF2 pentafluoroethane 1A'Cs
1576 C6H5F Fluorobenzene 1A1C2v
1577 C8H6 Calicene 1A1C2v
1578 C6H5CCH phenylacetylene 1A1C2v
1579 C8H6 benzocyclobutadiene 1A1C2v
1580 C8H6 Pentalene 1AgC2h
1581 C8H8 cyclooctatetraene 1A1D2d
1582 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1583 C8H16 cyclooctane 1A1D4d
1584 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1585 S4N4 Tetrasulfur tetranitride   
1586 S8 Octasulfur 1A1D4d
1587 C5H9NO2 Proline 1AC1
1588 C6H12O2 Methyl pivalate 1AC1
1589 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1590 C4F4 tetrafluorcyclobutadiene 1AGC2h
1591 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1592 C6H4F2 1,4-difluorobenzene 1AgD2h
1593 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1594 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1595 C6H4Cl2 1,4-dichlorobenzene   
1596 C6H5NO nitrosobenzene 1A'Cs
1597 C9H8 Indene 1A'Cs
1598 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1599 C9H12 n-propyl benzene 1A'Cs
1600 C9H20 Nonane 1A1C2v
1601 C(CN)4 tetracyanomethane 1A1Td
1602 C5H4N4 purine 1ACs
1603 C3H3N3O3 cyanuric acid 1A1'D3h
1604 CH3COC6H5 acetophenone 1AC1
1605 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1606 C3F6 hexafluoropropene   
1607 C6H3F3 Benzene trifluoride 123 1A1C2v
1608 C8H18O 1-Octanol   
1609 C10H8 Azulene 1A1C2v
1610 C6N4 Tetracyanoethylene 1AGD2h
1611 C10H22 Decane 1AGC2h
1612 C4F6 perfluorobutadiene 1AgC2h
1613 C4F6 perfluorobutadiene 1AC2
1614 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1615 C12H8 biphenylene 1AgD2h
1616 C12H10 Heptalene 1AC2
1617 C6H12O6 Inositol 1A1GD3d
1618 S2F10 disulphur decafluoride   
1619 C14H14 Bibenzyl 1AC2
1620 C12H10N2 azobenzene 1AGC2h
1621 C6H5COC6H5 benzophenone 1AC2
1622 C16H10 Pyrene 1AgD2h
1623 C19H16 Triphenylmethane 1AC3
1624 C24H12 Coronene 1A1GD6h
1625 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 HeH Helium hydride heh  
4 K Potassium atom k  
5 K- Potassium atom anion k-  
6 K+ Potassium atom cation k+  
7 Cu Copper atom cu  
8 Cu- Copper atom anion cu-  
9 Cu+ Copper atom cation cu+  
10 NaH- sodium hydride anion nah-  
11 KH Potassium hydride kh  
12 KH+ Potassium hydrogen cation kh+  
13 CuH Copper monohydride cuh  
14 Ca Calcium atom ca  
15 Ca- Calcium atom anion ca-  
16 Ca+ Calcium atom cation ca+  
17 Zn Zinc atom zn  
18 Zn- Zinc atom anion zn-  
19 Zn+ Zinc atom cation zn+  
20 ZnH Zinc monohydride znh  
21 ZnH+ Zinc, protonated znh+  
22 CaH2 Calcium Hydride cah2  
23 ZnH2 Zinc hydride znh2  
24 BH+ boron monohydride cation bh+  
25 Ti Titanium atom ti  
26 Ti- Titanium atom anion ti-  
27 Ti+ Titanium atom cation ti+  
28 Sn Tin atom sn  
29 Sn+ Tin cation sn+  
30 CH2- methylene anion ch2-  
31 CH4 Methane ch4  
32 CH4+ Methane cation ch4+  
33 SiH2D2 silane-d2 sih2d2  
34 SiH4+ Silane cation sih4+  
35 SnH4 Stannane snh4  
36 SiH5+ Silane, protonated sih5+  
37 As Arsenic atomic as  
38 Sb Antimony atom sb  
39 SbH Antimony monohydride sbh  
40 AsH3+ Arsine cation ash3+  
41 SbH3 Stibine sbh3  
42 AsH4+ Arsonium ash4+  
43 NH4 Ammonium radical nh4  
44 PH4 Phosphoranyl radical ph4  
45 Cr Chromium atom cr  
46 Te Tellurium atom te  
47 Te+ Tellurium atom cation te+  
48 TeH Telluryl radical teh  
49 H2O- water anion h2o-  
50 H2O+ water cation h2o+  
51 H2Te Hydrogen Telluride h2te  
52 Mn Manganese atom mn  
53 I Iodine atom iodine  
54 I- Iodine atom anion iodine-  
55 I+ Iodine atom cation iodine+  
56 HI Hydrogen iodide hi  
57 HI+ Hydrogen iodide cation hi+  
58 H2I+ Iodonium h2i+  
59 Fe Iron atom fe  
60 Xe Xenon atom xe  
61 HeLi+ Helium Lithium cation heli+  
62 XeH+ Xenon, protonated xeh+  
63 Co Cobalt atom cobalt  
64 Ni Nickel atom ni  
65 Li2+ lithium diatomic cation li2+  
66 LiK Lithium Potassium lik  
67 NaK Sodium Potassium nak  
68 NaK+ Sodium Potassium diatomic cation nak+  
69 K2 Potassium diatomic k2  
70 Cu2 Copper diatomic cu2  
71 LiAl Lithium Aluminum lial  
72 B2- Boron diatomic anion b2-  
73 HBBH Diborane(2) hbbh  
74 B2H6+ Diborane cation b2h6  
75 CaC Calcium monocarbide cac  
76 SiGe Silicon Germanium sige  
77 ZnCH2 Zinc methylene znch2  
78 C2H2 Acetylene c2h2  
79 CCH2 vinylidene vinylidene  
80 H2CC- vinylidene anion h2cc-  
81 HCCH- acetylene anion c2h2-  
82 Si2H2 disilyne si2h2  
83 CuCH3 monomethyl copper cuch3  
84 ZnCH3 Zinc monomethyl znch3  
85 C2H4 Ethylene c2h4  
86 Si2H4 Disilene si2h4  
87 LiP Lithium monophosphide lip  
88 MgN Magnesium Nitride mgn  
89 BN- boron nitride anion bn-  
90 BN+ boron nitride cation bn+  
91 TiN Titanium mononitride tin  
92 SbN Antimony nitride sbn  
93 HCN- Hydrogen cyanide anion hcn-  
94 HNC+ hydrogen isocyanide cation hnc+  
95 HCP+ Phosphaethyne cation hcp+  
96 LiNH2 lithium amide linh2  
97 H2NN Isodiazene h2nn  
98 CH2NH+ Methanimine cation ch2nh+  
99 CHNH2 aminomethylene chnh2  
100 CHNH2+ Aminocarbene cation chnh2+  
101 BH2NH2 Boranamine bh2nh2  
102 N2H4 Hydrazine n2h4  
103 CH3NH2 methyl amine ch3nh2  
104 SiH3NH2 Silane, amino sih3nh2  
105 BH3PH3 borane phosphine bh3ph3  
106 N2H7+ ammonia ammonium dimer n2h7+  
107 KO Potassium monoxide ko  
108 KO+ Potassium monoxide cation ko+  
109 CuO Copper Monoxide cuo  
110 LiSe Lithium monoselenide lise  
111 CaO Calcium monoxide cao  
112 ZnO zinc monoxide zno  
113 GaS Gallium monosulfide gas  
114 BO+ boron monoxide cation bo+  
115 SiSe Silicon Monoselenide sise  
116 SiSe+ Silicon Monoselenide cation sise+  
117 GeSe Germanium monoselenide gese  
118 O2-- dioxygen dianion o2--  
119 SeO+ selenium monoxide cation seo+  
120 TeO Tellurium monoxide teo  
121 Te2 Tellurium diatomic te2  
122 KOH Potassium hydroxide koh  
123 CaOH Calcium monohydroxide caoh  
124 COH Hydroxymethylidyne coh  
125 HNO- Nitrosyl hydride anion hno-  
126 HSO+ Sulfur Monoxide, S-protonated HSO+  
127 SOH Sulfur Hydroxide soh  
128 SOH+ Sulfur Monoxide, protonated soh+  
129 H2CSe Selenoformaldehyde h2cse  
130 H2OO water oxide h2oo  
131 HOSH hydrogen thioperoxide hosh  
132 H2Se2 hydrogen diselenide h2se2  
133 NH2OH+ Hydroxylamine cation nh2oh+  
134 NH2SH Thiohydroxylamine nh2sh  
135 NH3S sulfidoazane nh3s  
136 SiH3OH silanol sih3oh  
137 CH3SeH Methane selenol ch3seh  
138 NH2OH2+ protonated hydroxylamine nh2oh2+  
139 NH3OH+ N-protonated hydroxylamine nh3oh+  
140 H2ONH3 Water Ammonia Dimer h2onh3  
141 KF Potassium Fluoride kf  
142 KCl Potassium Chloride kcl  
143 CuF Copper monofluoride cuf  
144 CuCl Copper monochloride cucl  
145 KBr Potassium Bromide kbr  
146 LiI Lithium Iodide lii  
147 NaI Sodium Iodide nai  
148 KI Potassium Iodide ki  
149 CaF Calcium monofluoride caf  
150 CaCl calcium monochloride cacl  
151 ZnF- Zinc monofluoride anion znf-  
152 ZnF+ Zinc monofluoride cation znf+  
153 ZnCl Zinc monochloride zncl  
154 CaBr Calcium monobromide cabr  
155 BF- Boron monofluoride anion bf-  
156 BF+ Boron monofluoride cation bf+  
157 AlBr Aluminum monobromide albr  
158 AlI Aluminum monoiodide ali  
159 GaBr Gallium monobromide gabr  
160 CF+ carbon monofluoride cation cf+  
161 GeF Germanium monofluoride gef  
162 GeCl+ Germanium monochloride cation gecl+  
163 SiBr+ Silicon monobromide cation sibr+  
164 NF- nitrogen monofluorine anion nf-  
165 NF+ nitrogen monofluoirde cation nf+  
166 PBr Phosphorus monobromide pbr  
167 SbF Antimony monofluoride sbf  
168 SbCl Antimony monochloride sbcl  
169 FO- flourine oxide anion fo-  
170 FO+ fluorine monoxide cation fo+  
171 BrO+ Bromine monoxide cation bro+  
172 SBr Sulfur monobromide radical sbr  
173 SBr+ Sulfur monobromide cation sbr+  
174 IO Iodine monoxide io  
175 SeBr Selenium monobromide sebr  
176 ClF- clorine monofluoride anion clf-  
177 IF Iodine monofluoride if  
178 ICl Iodine monochloride icl  
179 IBr Iodine monobromide ibr  
180 I2 Iodine diatomic i2  
181 I2+ Iodine diatomic cation i2+  
182 HSiF fluorosilylene hsif  
183 HSiCl Chlorosilylene hsicl  
184 HSiBr monobromosilylene hsibr  
185 HOCl+ hypochlorous acid cation hocl+  
186 HOI Hypoiodous acid hoi  
187 FHF Hydrogen difluoride fhf  
188 ClFH+ Chlorine fluoride, F-protonated clfh+  
189 FClH+ Chlorine fluoride, Cl-protonated fclh+  
190 CH2F+ fluoromethyl cation ch2f+  
191 CH2Cl+ chloromethyl cation ch2cl+  
192 NH2Cl chloramine nh2cl  
193 H2F2 Hydrogen fluoride dimer h2f2  
194 CH3F+ methyl fluoride cation ch3f+  
195 CH3Cl+ Methyl chloride cation ch3cl+  
196 GeH3F monofluorogermane geh3f  
197 GeH3Cl monochlorogermane geh3cl  
198 CH3I methyl iodide ch3i  
199 SiH3I Silyl Iodide sih3i  
200 NH3Cl+ protonated monochloroammonia nh3cl+  
201 CH3ClH+ methyl chloride, protonated ch3clh+  
202 NH4Cl Ammonium chloride nh4cl  
203 LiNe+ Lithium Neon cation line+  
204 SiC2 Silicon dicarbide sic2  
205 C3H4 cyclopropene cprop  
206 Zn(CH3)2 dimethyl zinc dmz  
207 C3H6 Cyclopropane c3h6  
208 CH2CHCH3 Propene propene  
209 Si3H8 trisilane si3h8  
210 KCN Potassium cyanide kcn  
211 CuCN Copper cyanide cucn  
212 AlCN Aluminum monocyanide alcn  
213 AlNC Aluminum isocyanide alnc  
214 CNN Diazocarbene cnn  
215 N3- azide anion n3-  
216 HCNN diazomethyl radical hcnn  
217 HN3+ Hydrazoic acid cation hn3+  
218 CH2N2 diazirine ch2n2  
219 CH2NN diazomethane ch2nn  
220 HNNNH+ 1,2-Triazadienium n2h3+  
221 NH2NN+ hydrazoic acid, protonated nh2nn+  
222 CH3CN- acetonitrile anion ch3cn-  
223 CH3CN+ Acetonitrile cation ch3cn+  
224 HCNCH2+ 2H-Azirine cation hcnch2+  
225 NH2CNH+ cyanamide, cn protonated nh2cnh+  
226 NH3CN+ cyanamide, amine protonated nh3cn+  
227 NHCHNH2 aminomethanimine cn2h4  
228 C2H5N Aziridine c2h5n  
229 NH2BHNH2 diaminoborane nh2bhnh2  
230 CH3NHCH3 Dimethylamine ch3nhch3  
231 NH2CH2NH3+ diaminoethane, protonated pdam  
232 Na2S Sodium sulfide na2s  
233 LiO2 Lithium dioxide lio2  
234 NaO2 Sodium superoxide nao2  
235 CO2 Carbon dioxide co2  
236 CO2- Carbon dioxide anion co2-  
237 CS2 Carbon disulfide cs2  
238 CS2+ Carbon disulfide cation cs2+  
239 SCSe Carbon sulfide selenide scse  
240 SCTe Carbon sulfide Telluride scte  
241 NSO sulfinyl amidogen NSO  
242 SNO Nitrogen oxide sulfide sno  
243 TeO2 Tellurium Dioxide teo2  
244 CS2H+ Carbon disulfide, protonated cs2h+  
245 HNCO Isocyanic acid hnco  
246 HNCS Isothiocyanic acid hncs  
247 HSCN thiocyanic acid hscn  
248 HNNO nitrosoazane hnno  
249 C2H2O Oxirene oxirene  
250 CH2CS Thioketene ch2cs  
251 CH2O2 Dioxirane diox  
252 CH3CO- Acetyl anion ch3co-  
253 CHSNH2 thioformamide chsnh2  
254 NHCHSH Methanimidothioic acid nhchsh  
255 C2H4O Ethylene oxide c2h4o  
256 C2H4O+ ethylene oxide cation c2h4o+  
257 CH3CHO+ acetaldehyde cation ch3cho+  
258 H2COCH2+ Methyl, (methyleneoxoniumyl)- h2coch2+  
259 CH2CHSH Ethenethiol ch2chsh  
260 NH2CHOH+ Formamide, O-protonated nh2choh+  
261 NH3CHO+ Formamide, N-Protonated nh3cho+  
262 CH3SSH Hydrogen methyl disulfide ch3ssh  
263 HSCH2SH Methanedithiol ch4s2  
264 H2OH2CO water formaldehyde dimer h2oh2co  
265 NH2CH2OH aminomethanol nh2ch2oh  
266 CH3CH2OH Ethanol etoh  
267 CH3OCH3 Dimethyl ether meome  
268 CH3SCH3+ dimethyl sulfide cation mesme+  
269 CH3OHH2O methanol water dimer ch3ohh2o  
270 H2OCH3OH water methanol dimer h2och3oh  
271 ZnF2 Zinc difluoride znf2  
272 ICN Cyanogen iodide icn  
273 FBO Boron monofluoride monoxide fbo  
274 ZnCl2 Zinc dichloride zncl2  
275 BeBr2 Beryllium bromide bebr2  
276 CaBr2 Calcium dibromide cabr2  
277 CaF2 Calcium difluoride caf2  
278 OPCl Phosphorus oxychloride opcl  
279 INO Nitrosyl iodide ino  
280 FOO Dioxygen monofluoride radical foo  
281 FOO+ Fluorine dioxide cation foo+  
282 BrOO Bromine dioxide broo  
283 PF2 Phosphorus difluoride pf2  
284 PF2+ Phosphorus difluoride cation pf2+  
285 SeF2 Selenium difluoride sef2  
286 SeCl2 Selenium Dichloride secl2  
287 SBr2 Sulfur dibromide sbr2  
288 SeBr2 Selenium dibromide sebr2  
289 Br3- tribromide anion br3-  
290 I3- triiodide i3-  
291 SFCl Sulfur chloride fluoride sfcl  
292 CHF2+ difluoromethyl cation chf2+  
293 CHFCl Chlorofluoromethyl radical chfcl  
294 CHFCl+ Chlorofluoromethyl cation chfcl+  
295 CHCl2+ dichloromethyl cation chcl2+  
296 CHBr2 dibromomethyl radical chbr2  
297 NHF2 difluoramine nhf2  
298 NHCl2 dichloroamine nhcl2  
299 CH2F2 Methane, difluoro- ch2f2  
300 SiH2F2 difluorosilane sih2f2  
301 CH2Cl2 Methylene chloride ch2cl2  
302 CH2FI fluoroiodomethane ch2fi  
303 CH2ClI chloroiodomethane ch2cli  
304 CH2BrI bromoiodomethane ch2bri  
305 CH2I2 Diiodomethane ch2i2  
306 CH3MgBr Methyl Magnesium Bromide ch3mgbr  
307 CH2CHF Ethene, fluoro- ch2chf  
308 CH2CHF+ fluoroethene cation ch2chf+  
309 C2H3Cl Ethene, chloro- ch2chcl  
310 C2H3I Vinyl iodide c2h3i  
311 CH2FOH fluoromethanol ch2foh  
312 C2H5F fluoroethane c2h5f  
313 CH3CH2Cl Ethyl chloride c2h5cl  
314 CH3SiFH2 fluoromethylsilane ch3sifh2  
315 C2H5I Ethyl iodide c2h5i  
316 XeF2 Xenon difluoride xef2  
317 C4H4 Tetrahedrane c4h4  
318 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
319 B(CH3)3 trimethylborane bme3  
320 Al(CH3)3 trimethyl aluminum tma  
321 CH3CH(CH3)CH3 Isobutane isobutane  
322 SiH(CH3)3 trimethylsilane trimsi  
323 H2CNCN cyanamide, methylene ch2ncn  
324 HNCCNH Ethenediimine hnccnh  
325 C3H3N acrylonitrile ch2chcn  
326 C2H5CN ethyl cyanide c2h5cn  
327 H2NCHCHNH2 diaminoethylene dae  
328 C3H7N Azetidine azet  
329 C4H8 cyclobutane cbutane  
330 C2H8N2 Ethylenediamine ethdiam  
331 CH3CH(NH2)CH3 2-Propanamine pram2  
332 N(CH3)3 Trimethylamine trimeam  
333 N(SiH3)3 trisilylamine tsa  
334 As(CH3)3 trimethyl arsine tmas  
335 Li2O2 dilithium dioxide li2o2  
336 Na2O2 disodium dioxide na2o2  
337 K2O2 dipotassium dioxide k2o2  
338 CO3 Carbon trioxide co3  
339 CS3-- Carbonotrithioate cs3--  
340 SO3-- Sulfate dianion so3--  
341 S4 Sulfur tetramer s4  
342 TeO3 Tellurium trioxide teo3  
343 HCO3- bicarbonate anion hco3-  
344 C2H2CO cyclopropenone c2h2co  
345 C3H2O Propadienal c3h2o  
346 HCCCHO 2-propynal hcccho  
347 C2H2O2+ Ethanedial cation c2h2o2+  
348 H2CS3 thiocarbonic acid h2cs3  
349 C2H3NO Nitrosoethylene c2h3no  
350 CH3NCO methylisocyante ch3nco  
351 HOCH2CN cyanomethanol hoch2cn  
352 CH3COO- acetate anion ch3coo-  
353 CH3NO2 Methane, nitro- ch3no2  
354 H3AlO3 Aluminum hydroxide h3alo3  
355 C3H4O 2-Propyn-1-ol c107197  
356 CH2CHCHO Acrolein c3h4o  
357 NH2CONH2+ Urea cation urea+  
358 NH2CSNH2 Thiourea thiourea  
359 CH3COOH Acetic acid ch3cooh  
360 CH3OCHO methyl formate ch3ocho  
361 CHOCH2OH hydroxy acetaldehyde haa  
362 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
363 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
364 HCOOHH2O Formic acid water dimer hcoohh2o  
365 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
366 CH2C(OH)NH2 1-amino vinyl alchohol ava  
367 CH3C(OH)=NH Ethaninidic acid eia  
368 CH3CONH2 Acetamide acetamide  
369 CH3CSNH2 Ethanethioamide ch3csnh2  
370 C3H6O Propylene oxide prox  
371 CH3CH2CHO Propanal propanal  
372 CH3COCH3 Acetone acetone  
373 C3H6S Thietane thietane  
374 C2H6O2 1,2-Ethanediol ethdiol  
375 CH3SOCH3 Dimethyl sulfoxide dmso  
376 CH3COHCH3+ acetone, protonated acetoneh+  
377 C3H7OH 1-Propanol proh  
378 CH3CHOHCH3 Isopropyl alcohol isoproh  
379 C3H7SH 1-Propanethiol prsh  
380 CH3CHSHCH3 2-Propanethiol isoprsh  
381 H2OCH3OCH3 water dimethylether dimer h2och3och3  
382 Li2F2 Lithium fluoride dimer li2f2  
383 Na2F2 Sodium Fluoride Dimer na2f2  
384 CF2O Carbonic difluoride f2co  
385 CF2O+ Carbonic difluoride cation f2co+  
386 COFCl Carbonic chloride fluoride cofcl  
387 CCl2O Phosgene cl2co  
388 BClF2 Chlorodifluoroborane bclf2  
389 BCl3+ Boron Trichloride cation bcl3+  
390 AlBr3 Aluminum Bromide albr3  
391 ClO3 Chlorine trioxide clo3  
392 BrO3- Bromate anion bro3-  
393 CF2Cl difluorochloromethyl radical cf2cl  
394 CFCl2 dichlorofluoromethyl radical cfcl2  
395 CBr3 tribromomethyl radical cbr3  
396 SSCl2 Thiothionyl chloride sscl2  
397 SbF3 Antimony Trifluoride sbf3  
398 SbCl3 Antimony Trichloride sbcl3  
399 AsBr3 Arsenic tribromide asbr3  
400 NI3 Nitrogen triiodide ni3  
401 PI3 Phosphorus triiodide pi3  
402 IF3 iodone trifluoride if3  
403 CHF3 Methane, trifluoro- chf3  
404 CHF2Cl difluorochloromethane chf2cl  
405 SiHF3 trifluorosilane sihf3  
406 CHFCl2 fluorodichloromethane chfcl2  
407 CHCl3 Chloroform chcl3  
408 CHF2I difluoroiodomethane chf2i  
409 CHBr2F dibromofluoromethane chbr2f  
410 CHFClI fluorochloroiodomethane chfcli  
411 CHCl2I dichloroiodomethane chcl2i  
412 CHClBr2 Methane, dibromochloro- chclbr2  
413 CHBr3 bromoform chbr3  
414 CHI3 Iodoform chi3  
415 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
416 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
417 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
418 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
419 C2H2Br2 1,1-dibromoethene c2h2br2  
420 CH2FCHO Fluoroacetaldehyde ch2fcho  
421 CH2ClCHO chloroacetaldehyde ch2clcho  
422 CH3COCl Acetyl Chloride ch3cocl  
423 C2H4F2 1,2-difluoroethane c2h4f2  
424 CH3CHF2 Ethane, 1,1-difluoro- ch3chf2  
425 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
426 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
427 CH2CFCH3 2-fluoropropene 2fpro  
428 CH2CHCH2F Allyl Fluoride allylf  
429 CH3CHCHF trans-1-Fluoro-1-propene propene1ft  
430 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
431 CH2FCH2OH 2-fluoroethanol ch2fch2oh  
432 CH3CH2CH2Br n-propyl bromide prbr  
433 CH3CHBrCH3 i-propyl bromide iprbr  
434 C3H9O+ trimethyl oxonium cation c3h9o+  
435 C5H4 pentatetraene ptrene  
436 C5H5- cylopentadienyl anion c5h5-  
437 C5H6 1-Buten-3-yne, 2-methyl- c78808  
438 C5H7 1,3-pentadienyl radical pdyl  
439 C5H8 1,3-Butadiene, 2-methyl- c78795  
440 C5H8 Bicyclo[1.1.1]pentane bcp  
441 C5H8 Cyclopentene c142290  
442 CH3CCCH2CH3 2-Pentyne 2pentyne  
443 CH2CHCH2CH2CH3 1-pentene pentene  
444 C5H12 Butane, 2-methyl- buta2  
445 C5H12 Pentane pentane  
446 Si(CH3)4 tetramethylsilane tms  
447 C3H2N2 Malononitrile c3h2n2  
448 C2H3N3 1H-1,2,4-Triazole c288880  
449 C3H4N2 1H-Pyrazole 1hpyraz  
450 C4H5N 2H-pyrrole pyrrole2  
451 C4H5N 3H-pyrrole pyrrole3  
452 CH2CHCH2CN Allylcyanide ch2chch2cn  
453 C3H6N2 3-Aminopropionitrile c151188  
454 C5H8 Bicyclo[2.1.0]pentane c185944  
455 C5H8 Spiropentane c157404  
456 C4H9N Pyrrolidine pyrrolidine  
457 C3H10N2 1,2-Diaminopropane diampr12  
458 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
459 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
460 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
461 B2O3 diboron trioxide b2o3  
462 CaCO3 Calcium Carbonate caco3  
463 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
464 CHOOCHO diformyl ether choocho  
465 C3H3NO Isoxazole isox  
466 C3H3NS Thiazole thiazole  
467 CH3C(O)OO acetyl peroxy radical ch3coo2  
468 C4H4O Furan furan  
469 C4H4O+ Furan cation furan+  
470 C4H4S Thiophene furans  
471 C4H4Se selenophene c4h4se  
472 C3H4O2 β–Propiolactone beta  
473 C3H4O2 2-Propenoic acid propenoic2  
474 C2H4O3 trioxolane124 triox  
475 HOCH2COOH Hydroxyacetic acid hac  
476 CH2CHCONH2 Acrylamide c79061  
477 CH5N3S Hydrazinecarbothioamide c79196  
478 H2NCH2COOH Glycine glycine  
479 CH3COOCH3 methyl acetate aame  
480 HCOOC2H5 Ethyl formate faee  
481 C3H7NO dimethylformamide dmf  
482 C3H7NO Propanamide propanam  
483 C2H3OC2H5 Ethene, ethoxy- c109922  
484 C4H8O Furan, tetrahydro- thf  
485 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
486 CH3COCH2CH3 2-Butanone buta2one  
487 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
488 CHOCH2CH2CH3 Butanal butanal  
489 C3H8O2 Methane, dimethoxy- c109875  
490 C3H8O2 Propylene glycol c57556  
491 C3H8S2 1,3-Propanedithiol c109808  
492 C4H10O 1-Propanol, 2-methyl- c78831  
493 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
494 C4H10O Ethoxy ethane etoet  
495 C4H10O+ 1-Butanol cation butanol1+  
496 C2H5SC2H5 Diethyl sulfide etset  
497 C4H9SH 1-Butanethiol bush  
498 TiCl4 Titanium tetrachloride ticl4  
499 CF4 Carbon tetrafluoride cf4  
500 CF3Cl Methane, chlorotrifluoro- cf3cl  
501 CF2Cl2 difluorodichloromethane cf2cl2  
502 CFCl3 Trichloromonofluoromethane cfcl3  
503 CCl4 Carbon tetrachloride ccl4  
504 CCl4+ Carbon tetrachloride cation ccl4+  
505 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
506 CBrCl2F bromodichlorofluoromethane cbrcl2f  
507 CF3I trifluoroiodomethane cf3i  
508 CBrCl3 Methane, bromotrichloro- cbrcl3  
509 CBr2F2 Methane, dibromodifluoro- cbr2f2  
510 CBr2ClF dibromochlorofluoromethane cbr2clf  
511 CCl3I trichloroiodomethane ccl3i  
512 CFClBrI fluorochlorobromoiodomethane cfclbri  
513 CF2I2 difluorodiiodomethane cf2i2  
514 CCl2I2 dichlorodiiodomethane ccl2i2  
515 CBr3I tribromoiododmethane cbr3i  
516 GeBr4 Germanium tetrabromide gebr4  
517 CI4 tetraiodomethane ci4  
518 SiI4 silicon tetraiodide sii4  
519 SeF4 Selenium tetrafluoride sef4  
520 SCl4 Sulfur tetrachloride scl4  
521 C2HF3 Trifluoroethylene c2hf3  
522 C2HF3+ Trifluoroethylene cation c2hf3+  
523 CHClCCl2 Trichloroethylene chclccl2  
524 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
525 CH2ClCCCl 1,3-dichloropropyne ch2clcccl  
526 CHClCCHCl 1,3-dichloroallene chclcchcl  
527 CHCl2CCH 3,3-dichloropropyne chcl2cch  
528 CHCl2CHO dichloroacetaldehyde chcl2cho  
529 CHF2CH2F Ethane, 1,1,2-trifluoro ch2fchf2  
530 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
531 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
532 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
533 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
534 NH3BCl3 Amminetrichloroboron nh3bcl3  
535 CH2CClCHCH2 1,3-Butadiene, 2-chloro- c4h5cl  
536 C3H5ClO Oxirane, (chloromethyl)- c106898  
537 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
538 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
539 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
540 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
541 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
542 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
543 C4H9F 1-fluorobutane butaf1  
544 CH3CHFCH2CH3 2-fluorobutane butaf2  
545 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
546 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
547 XeF4 Xenon tetrafluoride xef4  
548 C2H2N2O Furazan furazan  
549 C6H6 Prismane prismane  
550 C6H6 3,4-Dimethylenecyclobutene cb34m  
551 C6H6 Benzene benzene  
552 C6H6 Dewar Benzene dewar  
553 C6H6+ Benzene cation c6h6+  
554 C6H8 1,3-Cyclohexadiene cyhexadiene13  
555 C6H10 cyclohexene cyclohexene  
556 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
557 C6H12 (E)-2-Hexene e2hexene  
558 C6H12 2,3-dimethyl-but-2-ene tmeet  
559 C6H12 3-methylenepentane c760214  
560 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
561 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
562 C6H12 Cyclohexane cyclohexane  
563 C6H12 Cyclopentane, methyl- c96377  
564 C6H14 Butane, 2,2-dimethyl- buta22  
565 C6H14 Butane, 2,3-dimethyl- buta23  
566 C6H14 Hexane hexane  
567 C6H14 Pentane, 2-methyl- penta2  
568 C6H14 Pentane, 3-methyl- penta3  
569 N3P3 1,3,5,2,4,6-Triazatriphosphorine n3p3  
570 C2H2N4 sym-tetrazine ttz  
571 C3H3N3 1,3,5-Triazine triazine135  
572 C4H4N2 1,3-Diazine diazine13  
573 C4H4N2 Pyrazine pyrazine  
574 C4H4N2 Pyridazine pyridazine  
575 C4H4N2 Succinonitrile c110612  
576 C5H5N E-2,4-pentadienenitrile bdcn  
577 C5H5N Pyridine pyridine  
578 C5H7N 1H-Pyrrole, 1-methyl- c96548  
579 C5H9N Pentanenitrile c110598  
580 C6H10 Bicyclo[3.1.0]hexane c285585  
581 C5H11N Piperidine piper  
582 Li2CO3 Lithium Carbonate li2co3  
583 C3H2O3 vinylene carbonate vica  
584 C4H4O2 2(5H)-Furanone furanone  
585 C4H6O2 γ–Butyrolactone c96480  
586 C4H6O2 2-Propenoic acid, methyl ester c96333  
587 C4H7NO Methacrylamide c79390  
588 HCONH2CN2H4 formamide aminomethanimine dimer d13  
589 CH3CH(NH2)COOH Alanine alanine  
590 CH3NHCH2COOH Sarcosine sarcosine  
591 NH2CH2CH2COOH β–alanine betaalanine  
592 NH2COOC2H5 Urethane urethane  
593 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
594 C4H8O2 1,4-Dioxane dioxan14  
595 C3H8O3 1,2,3-Propanetriol glycerin  
596 C5H10O 2H-Pyran, tetrahydro- c142687  
597 C5H10O 2-Pentanone mpk  
598 C5H10O 3-Pentanone dek  
599 C5H10O Cyclopentanol c96413  
600 C5H10O Pentanal pal  
601 C4H10O2 1,3-Butanediol budiol13  
602 C4H10O2 1,4-Butanediol budiol14  
603 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
604 C4H10OS Diethyl sulfoxide c70291  
605 C5H12O 1-Butanol, 2-methyl- c137326  
606 C5H12O 1-Butanol, 3-methyl- c123513  
607 C5H12O 1-Pentanol pentanol1  
608 C5H12S 1-Pentanethiol c110667  
609 C5H12S 2-Butanethiol, 2-methyl- c1679090  
610 C4F2 difluorobutadiyne c4f2  
611 CF3CN Acetonitrile, trifluoro- cf3cn  
612 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
613 C2F4 Tetrafluoroethylene c2f4  
614 C2F4+ Tetrafluoroethylene cation c2f4+  
615 C2ClF3 Ethene, chlorotrifluoro- c2f3cl  
616 C2FCl3 fluorotrichloroethene c2fcl3  
617 C2Cl4 Tetrachloroethylene c2cl4  
618 C2Br4 tetrabromoethene c2br4  
619 CF3OF Trifluoromethylhypofluorite cf3of  
620 SiF5- silicon pentafluoride anion sif5-  
621 SbCl5 Antimony pentachloride sbcl5  
622 IF5 pentafluoroiodine if5  
623 CF3CHO trifluoroacetaldehyde cf3cho  
624 CCl3CHO trichloroacetaldehyde ccl3cho  
625 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
626 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
627 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- chcl2chcl2  
628 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
629 C4H8Cl2 1,4-Dichlorobutane c110565  
630 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
631 C6H5CH3 toluene toluene  
632 C7H8 cycloheptatriene cht  
633 C7H8 Norbornadiene norbor  
634 C7H8 Quadricyclane qucy  
635 C7H12 Norbornane nor  
636 C7H16 heptane heptane  
637 CH(CN)3 tricyanomethane mecn3  
638 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
639 C6H7N 2-Methylpyridine mp  
640 C6H5NH2 aniline aniline  
641 C6H13N 2-Methylpiperidine pip2m  
642 C6H13N cyclohexanamine cham  
643 N2O5 Dinitrogen pentoxide n2o5  
644 C4H2O3 Maleic Anhydride malan  
645 C6H5O phenoxy radical phenoxy  
646 C5H5NO 2-Pyridinol c109104  
647 C5H5NO 3-Pyridinol c109002  
648 C6H5OH phenol phenol  
649 C6H5SH Benzenethiol phsh  
650 C4H8O2S Sulfolane sulfolane  
651 CH(C2H3)3 trivinyl methane tvm  
652 C6H10O cyclohexanone chexo  
653 C6H12O hexanal c6h12o  
654 F2CCCF2 tetrafluoroallene pfa  
655 CF3COCl trifluoroacetyl chloride cf3cocl  
656 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
657 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
658 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
659 CCl3CHCl2 pentachloroethane ccl3chcl2  
660 C6H5Cl chlorobenzene bzcl  
661 C6H5Br bromobenzene bzbr  
662 C6H5CHCH2 Styrene styrene  
663 C8H8 cubane cubane  
664 C6H5CH2CH3 Ethylbenzene etbz  
665 CH3C6H4CH3 meta-xylene mxylene  
666 CH3C6H4CH3 paraxylene pxylene  
667 C8H18 Octane c8h18  
668 C6H5CN phenyl cyanide phcn  
669 C6H12N2 Triethylenediamine ted  
670 C4O4-- squarate dianion c4o4--  
671 C6H4O2 parabenzoquinone pbq  
672 C4H4N2O2 Uracil uracil  
673 C6H5CHO benzaldehyde benzal  
674 C6H5OCH3 Anisole anisole  
675 C6H12O2 Hexanoic acid hexa  
676 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
677 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
678 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
679 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
680 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
681 C2F6 hexafluoroethane c2f6  
682 C2Cl6 hexachloroethane c2cl6  
683 IF7 Iodine heptafluoride if7  
684 C6H4F2 metadifluorobenzene mdfb  
685 C6H4F2 orthodifluorobenzene odfb  
686 C8H7N Indole indole  
687 C6H5NO2 Nitrobenzene c6h5no2  
688 C6H5COOH benzoic acid benzo  
689 C10H8 naphthalene naph  
690 C10H10 bullvalene bullv  
691 C10H16 adamantane adamantane  
692 C6N4- tetracyanoethylene anion tcne-  
693 C3F8 perfluoropropane c3f8  
694 Fe(CO)5 Iron pentacarbonyl ipc  
695 Fe(C5H5)2 ferrocene fecp2  
696 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
697 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
698 C12H8 Acenaphthylene acenaph  
699 C12H10 biphenyl biphenyl  
700 C6F6 hexafluorobenzene c6f6  
701 C13H10 Fluorene fluorene  
702 C14H10 Anthracene anth  
703 C14H10 Phenanthrene phenanthrene  
704 C18H12 Tetracene tetracene