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 B1B95 /6-31+G**

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 He Helium atom 1SKh
11 He Helium atom   
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 anion 1SKh
20 Na+ Sodium atom cation 1SKh
21 K Potassium atom 2SKh
22 K- Potassium atom anion 1SKh
23 K+ Potassium atom cation 1SKh
24 Cu- Copper atom anion 1SKh
25 Cu+ Copper atom cation 1SKh
26 LiH Lithium Hydride 1ΣC∞v
27 LiH- lithium hydride anion 2ΣC∞v
28 LiH+ lithium hydride cation 2ΣC∞v
29 NaH sodium hydride 1ΣC∞v
30 NaH- sodium hydride anion 2ΣC∞v
31 KH Potassium hydride 1ΣC∞v
32 KH+ Potassium hydrogen cation 2ΣC∞v
33 CuH Copper monohydride 1ΣC∞v
34 Be Beryllium atom 1SKh
35 Be- Beryllium atom anion 2PKh
36 Be+ Beryllium atom cation 2SKh
37 Mg Magnesium atom 1SKh
38 Mg- Magnesium atom anion 2PKh
39 Mg+ Magnesium atom cation 2SKh
40 Ca Calcium atom 1SKh
41 Ca- Calcium atom anion 2DKh
42 Ca+ Calcium atom cation 2SKh
43 Zn Zinc atom 1SKh
44 BeH beryllium monohydride 2ΣC∞v
45 BeH- berylium monohydride anion 1ΣC∞v
46 BeH+ beryllium monohydride cation 1ΣC∞v
47 MgH magnesium monohydride 2ΣC∞v
48 MgH- magnesium monohydride anion 1ΣC∞v
49 MgH+ magnesium monohydride cation 1ΣC∞v
50 CaH Calcium monohydride 2ΣC∞v
51 CaH+ Calcium monohydride cation 2ΣC∞v
52 TiH Titanium monohydride 4ΦC∞v
53 ZnH Zinc monohydride 2ΣC∞v
54 ZnH+ Zinc, protonated   
55 BeH2 beryllium dihydride 1ΣgD∞h
56 BeH2+ Beryllium dihydride cation 2ΣC∞v
57 BeH2+ Beryllium dihydride cation 2ΣuD∞h
58 BeH2+ Beryllium dihydride cation   
59 MgH2 magnesium dihydride 1ΣgD∞h
60 CaH2 Calcium Hydride 1ΣgD∞h
61 ZnH2 Zinc hydride 1ΣgD∞h
62 B Boron atom 2PKh
63 B Boron atom 4PKh
64 B- Boron atom anion 3PKh
65 B+ Boron atom cation 1SKh
66 Al Aluminum atom 2PKh
67 Al- Aluminum atom anion 3PKh
68 Al+ Aluminum atom cation 1SKh
69 Sc Scandium atom 2DKh
70 Ga Gallium atom 2P 
71 Ga- Gallium atom anion 3POh
72 Ga+ Gallium atom cation 1S 
73 BH Boron monohydride 1ΣC∞v
74 BH Boron monohydride 3ΠC∞v
75 BH- boron monohydride anion 2ΠC∞v
76 BH- boron monohydride anion 4ΣC∞v
77 BH+ boron monohydride cation 2ΣC∞v
78 AlH aluminum monohydride 1ΣC∞v
79 AlH- aluminum monohydride anion 2ΠC∞v
80 AlH+ aluminum monohydride cation 2ΣC∞v
81 ScH Scandium monohydride 1ΣC∞v
82 ScH+ Scandium monohydride cation 2ΣC∞v
83 GaH Gallium monohydride 1ΣC∞v
84 GaH+ Gallium monohydride cation 2ΣC∞v
85 BH2 boron dihydride 2A1C2v
86 BH2- boron dihydride anion 3B1C2v
87 BH2- boron dihydride anion 1A1C2v
88 BH2+ Boron dihydride cation 1ΣgD∞h
89 AlH2 aluminum dihydride 2A1C2v
90 AlH2- aluminum dihydride anion 1A1C2v
91 AlH2+ aluminum dihydride cation 1ΣgD∞h
92 BH3 boron trihydride 1A1'D3h
93 BH3- boron trihydride anion 2A2"D3h
94 BH3+ boron trihydride cation 2E'D3h
95 BH3+ boron trihydride cation 2B2C2v
96 BH3+ boron trihydride cation  C2v
97 AlH3 aluminum trihydride 1A1'D3h
98 AlH3- aluminum trihydride anion 2A2"D3h
99 AlH3- aluminum trihydride anion  C3v
100 AlH3+ aluminum trihydride cation 2ED3h
101 AlH3+ aluminum trihydride cation 2A1C2v
102 ScH3 Scandium trihydride 1A1'D3h
103 ScH3 Scandium trihydride 1A1C3v
104 GaH3 Gallium trihydride 1A1'D3h
105 BH4 borohydride 2B2C2v
106 BH4- borohydride anion 1A1Td
107 C Carbon atom 3P0Kh
108 C Carbon atom 3P1Kh
109 C- Carbon atom anion 4SKh
110 C- Carbon atom anion 2DKh
111 C+ Carbon atom cation 2PKh
112 Si Silicon atom 3PKh
113 Si Silicon atom 1SKh
114 Si- Silicon atom anion 4SKh
115 Si+ Silicon atom cation 2PKh
116 Ti Titanium atom 3FKh
117 Ge Germanium atom 3PKh
118 Ge- Germanium anion 4SKh
119 Ge+ Germanium cation 2PKh
120 CH Methylidyne 2Π1/2C∞v
121 CH Methylidyne 4Σ-C∞v
122 CH- methylidyne anion 3ΣC∞v
123 CH+ Methylidyne cation 1ΣC∞v
124 SiH Silylidyne 2ΠC∞v
125 SiH- silicon monohydride anion 3ΣC∞v
126 SiH+ silicon monohydride cation 1ΣC∞v
127 GeH germylidene 2ΠC∞v
128 GeH+ Germaniun monohyrdide cation 1ΣC∞v
129 CH2 Methylene 3B1C2v
130 CH2 Methylene 3ΣGD∞h
131 CH2 Methylene 1A1C2v
132 CH2- methylene anion 2B1C2v
133 CH2+ methylene cation 2A1C2v
134 CH2+ methylene cation 2ΠD∞h
135 SiH2 silicon dihydride 1A1C2v
136 SiH2 silicon dihydride 3B1C2v
137 SiH2- silicon dihydride anion 2B1C2v
138 SiH2+ silicon dihydride cation 2A1C2v
139 GeH2 germylene 1A1C2v
140 GeH2- germylene anion 2B1C2v
141 CH3 Methyl radical 2A1D3h
142 CH3- methyl anion 1A1C3v
143 CH3+ methyl cation 1A1'D3h
144 SiH3 Silyl radical 2A1C3v
145 SiH3- Silyl anion 1A1C3v
146 SiH3+ Silyl cation 1A1'D3h
147 GeH3 Germyl radical 2A1C3v
148 GeH3+ germyl cation 1A1'D3h
149 CD4 methane-d4 1A1Td
150 CH2D2 methane-d2 1A1C2v
151 CH3D methane-d 1A1C3v
152 CH4 Methane 1A1Td
153 CH4- Methane anion 2A1Td
154 CH4- Methane anion 2A1C3v
155 CH4+ Methane cation 2B1C2v
156 CH4+ Methane cation 2T2Td
157 CH4+ Methane cation 2B2D2d
158 CHD3 methane-d3 1A1C3v
159 SiH2D2 silane-d2   
160 SiH4 Silane 1A1Td
161 GeH4 Germane 1A1Td
162 SiH5+ Silane, protonated   
163 N Nitrogen atom 4SKh
164 N- Nitrogen atom anion 3SKh
165 N+ Nitrogen atom cation 3PKh
166 P Phosphorus atom 4SKh
167 P- Phosphorus atom anion 3PKh
168 P+ Phosphorus atom cation 3PKh
169 V Vanadium atom 4FKh
170 V+ Vanadium atom cation 5DKh
171 As Arsenic atomic 4SKh
172 As- Arsenic anion 3PKh
173 As+ Arsenic cation 3PKh
174 NH Imidogen 3Σ-C∞v
175 NH Imidogen 1Σ+C∞v
176 NH- Imidogen anion 2ΠC∞v
177 NH+ imidogen cation 2ΠC∞v
178 PH phosphorus monohydride 3Σ-C∞v
179 PH phosphorus monohydride 1ΔC∞v
180 PH- phosphorus monohydride anion 2ΠC∞v
181 PH+ phosphorus monohydride cation 2ΠC∞v
182 AsH Arsenic monohydride 3ΣC∞v
183 AsH Arsenic monohydride 1ΣC∞v
184 AsH+ Arsenic monohydride cation 2ΠC∞v
185 ND2 Amidogen-d2 2B1C2v
186 NH2 Amino radical 2B1C2v
187 NH2- amino anion 1A1C2v
188 NH2+ Amino cation 3B1C2v
189 NH2+ Amino cation 1A1C2v
190 PH2 Phosphino radical 2B1C2v
191 PH2- Phosphino anion 1A1C2v
192 PH2+ Phosphino cation 1A1C2v
193 AsH2 Arsenic dihydride 2A1C2v
194 AsH2+ Arsenic dihydride cation 1A1C2v
195 ND3 Ammonia-d3 1A1C3v
196 NH3 Ammonia 1A1C3v
197 NH3- Ammonia anion 2A1C3v
198 NH3+ ammonia cation 2A2"D3h
199 PH3 Phosphine 1A1C3v
200 PH3+ Phosphine cation 2A1C3v
201 AsH3 Arsine 1A1C3v
202 AsH3+ Arsine cation 2A1C3v
203 AsH4+ Arsonium   
204 NH4 Ammonium radical   
205 NH4+ ammonium cation 1A1Td
206 PH4 Phosphoranyl radical   
207 PH4+ phosphonium cation   
208 O Oxygen atom 3SKh
209 O- Oxygen atom anion 2PKh
210 O+ Oxygen atom cation 4SKh
211 S Sulfur atom 3PKh
212 S Sulfur atom   
213 S- Sulfur atom anion 2PKh
214 S+ Sulfur atom cation 4SKh
215 Se Selenium atom 3PKh
216 Se- Selenium atom anion 2PKh
217 Se+ Selenium atom cation 4SKh
218 DO Hydroxyl-d 2ΠC∞v
219 OH Hydroxyl radical 2ΠC∞v
220 OH- hydroxide anion 1ΣC∞v
221 OH+ hydoxyl cation 3ΣC∞v
222 OH+ hydoxyl cation 1ΣC∞v
223 DS Mercapto-d 2ΠC∞v
224 HS Mercapto radical 2ΠC∞v
225 HS- mercapto anion 1ΣC∞v
226 HS+ sulfur monohydride cation 3ΣC∞v
227 CrH Chromium hydride 6ΣC∞v
228 CrH+ Chromium hydride cation 5ΣC∞v
229 HSe Selenium monohydride 2ΠC∞v
230 HSe- selenium monohydride anion 1ΣC∞v
231 HSe+ selenium monohydride cation 3ΣC∞v
232 HSe+ selenium monohydride cation 1ΣC∞v
233 D2O Deuterium oxide 1A1C2v
234 H2O Water 1A1C2v
235 H2O- water anion 2A1C2v
236 H2O- water anion 2A'Cs
237 H2O+ water cation 2B1C2v
238 HDO Water-d1 1A1C2v
239 D2S Hydrogen sulfide-d2 1A1C2v
240 H2S Hydrogen sulfide 1A1C2v
241 H2S- Hydrogen sulfide anion 2A'Cs
242 H2S+ Hydrogen sulfide cation 2B1C2v
243 H2Se Hydrogen selenide 1A1C2v
244 H2Se+ Hydrogen selenide cation 2B1C2v
245 H3O+ hydronium cation 1A1C3v
246 H3S+ Sulfonium cation 1A1C3v
247 H3Se+ Hydrogen Selenide, protonated 1A1C3v
248 F Fluorine atom 2PKh
249 F- Fluorine atom anion 1SKh
250 F+ Fluorine atom cation 3SKh
251 F+ Fluorine atom cation 1DKh
252 Cl Chlorine atom 2PKh
253 Cl- Chlorine atom anion 1SKh
254 Cl+ Chlorine atom cation 3PKh
255 Cl+ Chlorine atom cation 1DKh
256 Br Bromine atom 2PKh
257 Br- Bromine atom anion 1SKh
258 Br+ Bromine atom cation 3PKh
259 DF Hydrofluoric acid-d 1ΣC∞v
260 HF Hydrogen fluoride 1ΣC∞v
261 HF- hydrogen fluoride anion 2ΣC∞v
262 HF+ hydrogen fluoride cation 2ΠC∞v
263 DCl Hydrochloric acid-d 1ΣC∞v
264 HCl Hydrogen chloride 1ΣC∞v
265 HCl- hydrogen chloride anion 2ΣC∞v
266 HCl+ hydrogen chloride cation 2ΠC∞v
267 HBr hydrogen bromide 1ΣC∞v
268 HBr- hydrogen bromide anion 2ΣC∞v
269 HBr+ hydrogen bromide cation 2ΠC∞v
270 H2Cl+ dihydrogen monochloride cation 1A1C2v
271 H2Br+ protonated hydrogen bromide 2A1C2v
272 Ne Neon atom 1SKh
273 Ne Neon atom   
274 Ne- Neon atom anion 2SKh
275 Ne+ Neon atom cation 2PKh
276 Ar Argon atom 1SKh
277 Ar- Argon atom anion 2SKh
278 Ar+ Argon atom cation 2PKh
279 Kr Krypton atom 1SKh
280 Kr+ Krypton cation 2PKh
281 HeLi+ Helium Lithium cation   
282 NeH neon hydrogen 2ΣC∞v
283 NeH+ neon hydrogen cation 1ΣC∞v
284 ArH+ Argon hydride cation 1ΣC∞v
285 KrH+ Protonated Krypton 1ΣC∞v
286 H2Ar H2 Ar dimer 1ΣC∞v
287 Li2 Lithium diatomic 1ΣgD∞v
288 Li2- lithium diatomic anion 2ΣuD∞h
289 Li2+ lithium diatomic cation 2ΣgD∞h
290 NaLi lithium sodium 1ΣC∞v
291 NaLi- lithium sodium anion 2ΣC∞v
292 LiK Lithium Potassium 1ΣC∞v
293 Na2 Sodium diatomic 1ΣgD∞h
294 Na2- sodium diatomic anion 2ΣuD∞h
295 NaK Sodium Potassium 1ΣC∞v
296 NaK+ Sodium Potassium diatomic cation 1
297 K2 Potassium diatomic 1ΣgD∞h
298 LiBe Lithium Beryllium 2ΣC∞v
299 LiMg Lithium magnesium 2ΣC∞v
300 NaBe Sodium Beryllium 2ΣC∞v
301 NaMg Sodium Magnesium 2ΣC∞v
302 Be2 Beryllium diatomic 1ΣgD∞h
303 Be2 Beryllium diatomic 3ΠgD∞h
304 Be2- Beryllium diatomic anion 2ΠuD∞h
305 Be2+ Beryllium diatomic cation 2ΣuD∞h
306 BeMg Beryllium Magnesium 1ΣC∞v
307 Mg2 Magnesium diatomic 1ΣgD∞h
308 Mg2- magnesium diatomic anion 2ΠUD∞h
309 Ca2 Calcium diatomic 1ΣGD∞h
310 LiB Lithium boride 3ΠC∞v
311 LiAl Lithium Aluminum   
312 NaAl Sodium aluminum 1ΣC∞v
313 BeB Beryllium monoboride 2ΠC∞v
314 B2 Boron diatomic 3ΣgD∞h
315 B2 Boron diatomic 1ΣgD∞h
316 B2 Boron diatomic 5ΣuD∞h
317 B2- Boron diatomic anion 4ΣgD∞h
318 B2+ Boron diatomic cation 2ΠD∞h
319 BAl Boron Aluminum 3ΣC∞v
320 Al2 Aluminum diatomic 3ΣgD∞h
321 Al2 Aluminum diatomic 1ΣgD∞h
322 Al2- aluminum diatomic anion 4ΣgD∞h
323 Al2+ aluminum diatomic cation 2ΣgD∞h
324 BGa Boron Gallium 3ΣC∞v
325 AlGa Aluminum Gallium 3ΣC∞v
326 AlGa Aluminum Gallium 1ΣC∞v
327 Ga2 Gallium diatomic 3Piu 
328 HBBH Diborane(2) 3ΣGD∞h
329 LiBH4 Lithium borohydride 1A1C3v
330 B2H4 Diborane(4) D2d 1A1D2d
331 HBHHBH Diborane(4) C2V 1A1C2v
332 B2H6 Diborane 1AgD2h
333 B2H6+ Diborane cation   
334 Al2H6 dialane 1AGD2h
335 Ga2H6 digallane 1AGD2h
336 BeC Beryllium Carbide 3Σ-C∞v
337 BeC Beryllium Carbide   
338 CaC Calcium monocarbide   
339 BC boron monocarbide 4Σ-C∞v
340 BC boron monocarbide 2ΠC∞v
341 BC- boron monocarbide anion 3ΠuC∞v
342 BC- boron monocarbide anion 1Σg+C∞v
343 BC+ boron monocarbide cation 1ΣC∞v
344 AlC Aluminum carbide 4ΣC∞v
345 BSi Boron silicide 4ΣC∞v
346 BSi Boron silicide 2ΣC∞v
347 C2 Carbon diatomic 1Σg+D∞h
348 C2 Carbon diatomic 3ΠuD∞h
349 C2- carbon diatomic anion 2ΣgD∞h
350 C2+ carbon diatomic cation 4ΣgD∞h
351 C2+ carbon diatomic cation 2ΠD∞h
352 SiC silicon monocarbide 3ΣC∞v
353 SiC silicon monocarbide 1ΣC∞v
354 SiC- silicon monocarbide anion 2ΣgC∞v
355 SiC+ silicon monocarbide cation 2ΠC∞v
356 Si2 Silicon diatomic 3ΣgD∞h
357 Si2 Silicon diatomic 1ΣgD∞h
358 Si2- silcon diatomic anion 2ΣgD∞h
359 Si2+ silcon diatomic cation 2ΠD∞h
360 GeC Germanium monocarbide 1ΣC∞v
361 GeC Germanium monocarbide   
362 SiGe Silicon Germanium   
363 Ge2 Germanium diatomic 3ΣgD∞h
364 Ge2 Germanium diatomic 1ΣGD∞h
365 C2H Ethynyl radical 2ΣC∞v
366 C2H Ethynyl radical   
367 C2H- Ethynyl anion 1ΣC∞v
368 C2H+ Ethynyl cation 3ΠC∞v
369 C2H+ Ethynyl cation 1ΣC∞v
370 ZnCH2 Zinc methylene 3B1C2v
371 ZnCH2 Zinc methylene 1A1C2v
372 ZnCH2 Zinc methylene 1A'Cs
373 C2H2 Acetylene 1ΣgD∞h
374 C2H2+ acetylene cation 2ΠuD∞h
375 C2H2+ acetylene cation   
376 CCH2 vinylidene 1A1C2v
377 CCH2 vinylidene 3B2C2v
378 H2CC- vinylidene anion   
379 HCCH- acetylene anion   
380 HCCH- acetylene anion   
381 Si2H2 disilyne   
382 Si2H2 disilyne   
383 Si2H2 disilyne   
384 Si2H2 disilyne   
385 CH3Li methyl lithium 1A1C3v
386 ZnCH3 Zinc monomethyl 2A1C3v
387 CH2BH methyleneborane 1A1C2v
388 C2H3 vinyl 2A'Cs
389 C2H3- vinyl anion 1A'Cs
390 C2H3+ vinyl cation 1A1C2V bridging H
391 C2H3+ vinyl cation 1A1C2V HCCH2
392 C2H4 Ethylene 1AgD2h
393 C2H4- Ethylene anion 2B2gD2h
394 C2H4- Ethylene anion 2AgC2h
395 C2H4+ Ethylene cation 2B3uD2h
396 C2H4+ Ethylene cation 2B3D2
397 CH3CH methylmethylene 3A"Cs
398 CH2SiH2 silaethylene 1A1C2v
399 Si2H4 Disilene   
400 Si2H4 Disilene   
401 Si2H4 Disilene   
402 CH3BH2 methylborane 1A'Cs
403 C2H5 Ethyl radical 2A'Cs
404 C2H5- Ethyl anion 1A'Cs
405 C2H5+ Ethyl cation 1A1C2v
406 C2H6 Ethane 1A1gD3d
407 C2H6 Ethane 1A1'D3h
408 C2H6+ ethane cation 2BgC2h
409 C2H6+ ethane cation 2AgCi
410 CH3SiH3 methyl silane 1A1C3
411 Si2H6 disilane 1EuD3d
412 GeH3CH3 methyl germane 1A1C3v
413 C2H7+ Ethane, protonated 1AC2
414 LiN Lithium Nitride 3ΣC∞v
415 LiN Lithium Nitride 1ΣC∞v
416 LiN+ Lithium Nitride cation 4ΣC∞v
417 LiP Lithium monophosphide   
418 LiP Lithium monophosphide   
419 BeN Beryllium mononitride 2ΠC∞v
420 BeN- Beryllium mononitride anion 1ΣC∞v
421 BeN+ Beryllium mononitride cation 3ΣC∞v
422 BeN+ Beryllium mononitride cation 1ΣC∞v
423 MgN Magnesium Nitride   
424 MgN Magnesium Nitride   
425 BN- boron nitride anion 2ΣC∞v
426 AlN- aluminum mononitride anion 2ΣC∞v
427 AlN+ aluminum mononitride cation 2ΠC∞v
428 BP Boron monophosphide 3ΠC∞v
429 BP Boron monophosphide 1ΣC∞v
430 AlP Aluminum monophosphide 3ΣC∞v
431 AlP Aluminum monophosphide 3ΠC∞v
432 AlP Aluminum monophosphide 1ΣC∞v
433 GaN Gallium mononitride 3ΠC∞v
434 GaN Gallium mononitride 1ΣC∞v
435 GaP Gallium monophosphide 3ΣC∞v
436 GaP Gallium monophosphide 1ΣC∞v
437 GaAs Gallium arsenide 3Π 
438 GaAs Gallium arsenide 1Σ 
439 BN boron nitride 3ΠC∞v
440 BN boron nitride 1ΣC∞v
441 BN+ boron nitride cation 2ΠC∞v
442 AlN Aluminum nitride 3ΠiC∞v
443 AlN Aluminum nitride 1ΣC∞v
444 CN Cyano radical 2ΣC∞v
445 CN- cyanide anion 1ΣC∞v
446 CN+ Cyano cation 1ΣC∞v
447 CP Carbon monophosphide 2ΣC∞v
448 CP- carbon monophosphide anion 1ΣC∞v
449 CP+ carbon monophosphide cation 3ΣC∞v
450 CP+ carbon monophosphide cation 1ΣC∞v
451 SiN Silicon nitride 2ΣC∞v
452 SiN- silicon mononitride anion 1ΣC∞v
453 SiN+ silicon mononitride cation 3ΠC∞v
454 SiP Silicon monophosphide 2ΠC∞v
455 SiP- Silicon monophosphide anion 1ΣC∞v
456 SiP+ Silicon monophosphide cation 1ΣC∞v
457 N2 Nitrogen diatomic 1ΣgD∞h
458 N2 Nitrogen diatomic   
459 N2- nitrogen diatomic anion 2ΠgD∞h
460 N2+ diatomic nitrogen cation 2ΣgD∞h
461 PN Phosphorus mononitride 1ΣC∞v
462 PN- phosphorus nitride anion 2ΠC∞v
463 PN+ phosphorus nitride cation 2ΠC∞v
464 P2 Phosphorus diatomic 1ΣgD∞h
465 P2- phosphorus diatomic anion 2ΠgD∞h
466 P2+ phosphorus diatomic cation 2ΠUD∞h
467 AsN Arsenic mononitride 1ΣC∞v
468 AsP Arsenic monophosphide 1ΣC∞v
469 As2 Arsenic diatomic 1ΣgD∞h
470 HNC hydrogen isocyanide 1ΣC∞v
471 HCN Hydrogen cyanide 1ΣC∞v
472 HCN- Hydrogen cyanide anion 2A'Cs
473 HCN+ hydrogen cyanide cation 2ΠC∞v
474 HNC+ hydrogen isocyanide cation   
475 HCP Phosphaethyne 1ΣC∞v
476 HCP+ Phosphaethyne cation   
477 NNH Dinitrogen monohydride 2A'Cs
478 NNH+ Dinitrogen monohydride cation 1ΣC∞v
479 HPO Hydrogen phosphorus oxide 1A'Cs
480 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
481 LiNH2 lithium amide   
482 HBNH Boranimine 1ΣC∞v
483 CNH2 Aminomethylidyne radical 2B2C2v
484 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
485 H2CN Dihydrogen cyanide radical 2B2C2v
486 H2CN+ hydrocyanonium cation 1A1C2v
487 HCNH methyleneazane 2A'CS cis
488 HCNH methyleneazane 2A'CS trans
489 HCNH+ N-protonated HCN 1ΣC∞v
490 H2NN Isodiazene   
491 N2H2 (E)-diazene 1AgC2h
492 N2H2 (Z)-Diazene 1A1C2v
493 N2H2+ trans-diazene cation 2AGC2h
494 CH2NH Methanimine 1A'Cs
495 CH2NH+ Methanimine cation   
496 CHNH2 aminomethylene   
497 CHNH2+ Aminocarbene cation   
498 CH2PH Phosphaethene 1A'Cs
499 BH2NH2 Boranamine   
500 CH2NH2+ methyleneamine cation 1A1C2v
501 N2H4 Hydrazine 1AC2
502 N2H4+ hydrazine cation 2AGC2h
503 P2H4 Diphosphine 1AC2
504 CH3NH2 methyl amine 1A'Cs
505 CH3NH2+ methyl amine cation 2A'Cs
506 CH3PH2 Methyl phosphine 1A'Cs
507 SiH3NH2 Silane, amino   
508 N2H5+ protonated hydrazine 1A'Cs
509 BH3PH3 borane phosphine   
510 BH3NH3 borane ammonia 1A1C3v
511 CH3NH3 methyl ammonium radical 2A1C3v
512 CH3NH3+ protonated methylamine 1A1C3v
513 CH3PH3+ methyl phosphine, protonated 1A1C3v
514 NH3NH3 Ammonia Dimer 1AgC2h
515 NH3NH3 Ammonia Dimer 1A'Cs
516 N2H7+ ammonia ammonium dimer   
517 LiO lithium oxide 2ΣC∞v
518 LiO- lithium oxide anion 1ΣC∞v
519 LiO- lithium oxide anion 3ΣC∞v
520 LiS Lithium monosulfide 2ΠC∞v
521 NaO sodium monoxide 2ΣC∞v
522 NaO- sodium oxide anion 1ΣC∞v
523 NaO+ sodium oxide cation 3ΣC∞v
524 KO+ Potassium monoxide cation 3ΣC∞v
525 NaS Sodium sulfide 2ΠC∞v
526 CuO Copper Monoxide 2ΠC∞v
527 LiSe Lithium monoselenide   
528 BeO beryllium oxide 1ΣC∞v
529 BeO- Beryllium monoxide anion 2ΣC∞v
530 BeO+ Beryllium monoxide cation 2ΠC∞v
531 BeS beryllium sulfide 1ΣC∞v
532 MgO magnesium oxide 1Σ+C∞v
533 MgO- magnesium oxide anion 2ΣC∞v
534 MgO+ magnesium oxide cation 2ΠC∞v
535 CaO Calcium monoxide 1ΣC∞v
536 MgS magnesium sulfide 1ΣC∞v
537 MgS- magnesium sulfide anion 2ΣC∞v
538 MgS+ magnesium sulfide cation 2ΠC∞v
539 CaS Calcium sulfide 1ΣC∞v
540 ZnO zinc monoxide 1ΣC∞v
541 ZnS Zinc sulfide 1Σ+C∞v
542 BeS- Beryllium monosulfide anion 2ΣC∞v
543 BeS+ Beryllium monosulfide cation 2ΠC∞v
544 BO boron monoxide 2ΣC∞v
545 BO- boron monoxide anion 1ΣC∞v
546 AlO Aluminum monoxide 2ΣC∞v
547 AlO- Aluminum monoxide anion 1ΣC∞v
548 AlO+ aluminum monoxide cation 1ΣC∞v
549 BS boron sulfide 2ΣC∞v
550 BS- boron monosulfide anion 1ΣC∞v
551 BS+ boron monosulfide cation 1ΣC∞v
552 AlS- aluminum monosulfide anion 1ΣC∞v
553 AlS+ aluminum monosulfide cation 1ΣC∞v
554 ScO Scandium monoxide 2ΣC∞v
555 GaO Gallium monoxide 2ΣC∞v
556 GaS Gallium monosulfide   
557 BO+ boron monoxide cation 1ΣC∞v
558 CO Carbon monoxide 1ΣC∞v
559 CO Carbon monoxide 3ΠC∞v
560 CO- carbon monoxide anion 2ΠC∞v
561 CO+ carbon monoxide cation 2ΣC∞v
562 CS carbon monosulfide 1ΣC∞v
563 CS- carbon monosulfide anion 2ΠC∞v
564 CS+ carbon monosulfide cation 2ΣC∞v
565 SiO Silicon monoxide 1ΣC∞v
566 SiO- silicon monoxide anion 2ΠC∞v
567 SiO+ silicon monoxide cation 2ΣC∞v
568 SiS silicon monosulfide 1ΣC∞v
569 SiS- silicon monosulfide anion 2ΠC∞v
570 SiS+ silicon monosulfide cation 2ΣC∞v
571 TiO Titanium monoxide 3ΔC∞v
572 CSe Carbon monoselenide 1ΣC∞v
573 CSe- Carbon monoselenide anion 2ΠC∞v
574 CSe+ Carbon monoselenide cation 2ΣC∞v
575 GeO Germanium monoxide 1ΣC∞v
576 GeO+ Germanium monoxide cation 2ΣC∞v
577 GeS Germanium monosulfide 1ΣC∞v
578 SiSe Silicon Monoselenide   
579 SiSe+ Silicon Monoselenide cation   
580 GeSe Germanium monoselenide   
581 NO Nitric oxide 2ΠC∞v
582 NO- nitric oxide anion 3ΣC∞v
583 NO- nitric oxide anion 1ΔC∞v
584 NO+ nitric oxide cation 1ΣC∞v
585 NS Mononitrogen monosulfide 2ΠC∞v
586 NS- nitrogen sulfide anion 3ΣC∞v
587 NS- nitrogen sulfide anion 1ΣC∞v
588 NS+ nitrogen sulfide cation 1ΣC∞v
589 PO Phosphorus monoxide 2ΠC∞v
590 PO- phosphorus monoxide anion 3ΣC∞v
591 PO+ phosphorus monoxide cation 1ΣC∞v
592 PS phosphorus sulfide 2ΣC∞v
593 PS- phosphorus monosulfide anion 3ΣC∞v
594 PS- phosphorus monosulfide anion 1ΣC∞v
595 PS+ phosphorus monosulfide cation 1ΣC∞v
596 VO Vanadium monoxide 4Σ- 
597 AsO Arsenic monoxide 2ΠC∞v
598 NSe Nitrogen monoselenide 2ΠC∞v
599 AsS Arsenic monosulfide 2ΠC∞v
600 PSe Phosphorus monoselenide 2ΠC∞v
601 AsSe Arsenic monoselenide 2ΠC∞v
602 O2 Oxygen diatomic 3ΣgD∞h
603 O2 Oxygen diatomic 1ΔgD∞h
604 O2- oxygen diatomic anion 2ΠD∞h
605 O2-- dioxygen dianion   
606 O2+ diatomic oxygen cation 2ΠgD∞h
607 SO Sulfur monoxide 3ΣC∞v
608 SO Sulfur monoxide 1ΣC∞v
609 SO- sulfur monoxide anion 2ΠC∞v
610 SO+ sulfur monoxide cation 2ΠC∞v
611 S2 Sulfur diatomic 3ΣgD∞h
612 S2 Sulfur diatomic 1ΣD∞h
613 S2- sulfur diatomic anion 2ΠD∞h
614 S2+ sulfur diatomic cation 2ΠD∞h
615 SeO Selenium monoxide 3ΣC∞v
616 SeO Selenium monoxide 1?C∞v
617 SeO- selenium monoxide anion 2ΠC∞v
618 SeO+ selenium monoxide cation 2ΠC∞v
619 SeS Selenium monosulfide 3ΣC∞v
620 SeS- selenium monosulfide anion 2ΠC∞v
621 SeS+ selenium monosulfide cation 2ΠC∞v
622 Se2 Selenium diatomic 3ΣgD∞h
623 Se2 Selenium diatomic 1Σg+D∞h
624 Se2- selenium diatomic anion 2ΠD∞h
625 Se2+ selenium diatomic cation 2ΠgD∞h
626 KOH Potassium hydroxide 1ΣC∞v
627 BeOH beryllium monohydroxide 2A'Cs
628 BeOH beryllium monohydroxide 2ΣC∞v
629 MgOH magnesium hydroxide 2A'Cs
630 HBO Boron hydride oxide 1ΣC∞v
631 HBS hydrogen boron sulfide 1ΣC∞v
632 COH Hydroxymethylidyne   
633 COH+ Carbon Monoxide, protonated 1ΣC∞v
634 HCO Formyl radical 2A'Cs
635 HCO- formyl anion 1A'Cs
636 HCO+ Formyl cation 1ΣC∞v
637 HCS Thioformyl radical 2A'Cs
638 HCS- Thioformyl anion 1A'Cs
639 HCS+ Thioformyl cation 1ΣC∞v
640 HNO Nitrosyl hydride 1A'Cs
641 HNO- Nitrosyl hydride anion 2A"Cs
642 HNO+ Nitrosyl hydride cation 2A'Cs
643 NOH Hydroxyimidogen 3A"Cs
644 NOH+ O-protonated nitric oxide 2A'Cs
645 HNS Sulfur imide 1A'Cs
646 HNS- Sulfur imide anion 2ACs
647 HO2 Hydroperoxy radical 2A"Cs
648 HO2- Hydroperoxy anion 1A'Cs
649 HO2+ Hydroperoxy cation 3A"Cs
650 HO2+ Hydroperoxy cation 1A'Cs
651 HSO+ Sulfur Monoxide, S-protonated   
652 SOH Sulfur Hydroxide   
653 SOH+ Sulfur Monoxide, protonated   
654 HS2 Thiosulfeno radical 2A"Cs
655 H2CO Formaldehyde 1A1C2v
656 H2CO- formaldehyde anion 2A'Cs
657 H2CO- formaldehyde anion   
658 H2CO+ formaldehyde cation 2B2C2v
659 HOCH hydroxycarbene 1A'CS trans
660 HOCH hydroxycarbene 1A'CS cis
661 H2CS Thioformaldehyde 1A1C2v
662 H2CS- thioformaldehyde anion   
663 H2CS- thioformaldehyde anion   
664 H2CS+ thioformaldehyde cation 2B2C2v
665 H2CSe Selenoformaldehyde   
666 H2NO nitroxide 2B1C2v
667 H2NO nitroxide 2A'Cs
668 H2O2 Hydrogen peroxide 1AC2
669 H2O2 Hydrogen peroxide 1AgC2h
670 H2O2+ Hydrogen peroxide cation 2BgC2h
671 H2O2+ Hydrogen peroxide cation 2A1C2v
672 H2OO water oxide   
673 HOSH hydrogen thioperoxide   
674 H2S2 Disulfane 1AC2
675 H2S2+ hydrogen disulfide cation 2BgC2h
676 H2Se2 hydrogen diselenide   
677 CH2OH Hydroxymethyl radical 2AC1
678 CH2OH+ hydroxymethyl cation 1A'Cs
679 CH3O Methoxy radical 2A'C1
680 CH3O- methoxy anion 1A1C3v
681 CH3O+ Methoxy cation 3A1C3v
682 CH3S thiomethoxy 2A'C3v
683 H2CSH+ Thioformaldehyde, protonated 1A'Cs
684 NH2OH hydroxylamine 1A'Cs
685 NH2OH+ Hydroxylamine cation   
686 NH3O Ammonia Oxide 1A1C3v
687 H2POH Phosphinous acid 1A1'CS trans
688 H2POH Phosphinous acid 1A1'CS cis
689 H3PO Phosphine oxide 1A1C3v
690 NH2SH Thiohydroxylamine   
691 NH2SH Thiohydroxylamine   
692 NH3S sulfidoazane   
693 H3O2+ hydrogen peroxide, protonated 1A'Cs
694 CH3OH Methyl alcohol 1A'Cs
695 CH3OH- Methyl alcohol anion 2A'Cs
696 CH3OH- Methyl alcohol anion 2A'CS eclipsed
697 CH3OH+ Methyl alcohol cation 2A"Cs
698 CH3OH+ Methyl alcohol cation 2AC1
699 CH3SH Methanethiol 1A'Cs
700 CH3SH+ Methanethiol cation 2A"Cs
701 SiH3OH silanol   
702 CH3SeH Methane selenol 1A'Cs
703 NH2OH2+ protonated hydroxylamine   
704 NH3OH+ N-protonated hydroxylamine   
705 H2OH2O water dimer 1A'Cs
706 CH3OH2+ Methanol, protonated 1A'Cs
707 CH3SH2+ protonated methylsulfide 1A'Cs
708 H5O2+ Dihydroxonium ion 1AC2
709 LiF lithium fluoride 1ΣC∞v
710 LiCl lithium chloride 1ΣC∞v
711 NaF sodium fluoride 1ΣC∞v
712 NaF- sodium fluoride anion 2ΣC∞v
713 NaF+ sodium fluoride cation 2ΣC∞v
714 NaCl Sodium Chloride 1ΣC∞v
715 NaCl- sodium chloride anion 2ΣC∞v
716 NaCl+ sodium chloride cation 2ΠC∞v
717 CuF Copper monofluoride 1ΣC∞v
718 LiBr Lithium Bromide 1ΣC∞v
719 LiBr+ lithium bromide cation 2ΠC∞v
720 NaBr Sodium Bromide 1ΣC∞v
721 LiF+ lithium fluoride cation 2ΠC∞v
722 BeF Beryllium monofluoride 2ΣC∞v
723 BeF- Beryllium monofluoride anion 1ΣC∞v
724 BeCl beryllium monochloride 2ΣC∞v
725 MgF Magnesium monofluoride 2ΣC∞v
726 MgF- magnesium fluoride anion 1ΣC∞v
727 MgF+ magnesium fluoride cation 1ΣC∞v
728 MgCl- magnesium monochloride anion 1ΣC∞v
729 CaCl calcium monochloride 2ΣC∞v
730 TiCl Titanium Monochloride 4ΣC∞v
731 ZnF Zinc monofluoride 2ΣC∞v
732 ZnCl Zinc monochloride 2ΣC∞v
733 CaBr Calcium monobromide   
734 BeCl- beryllium monochloride anion 1ΣC∞v
735 BeCl+ beryllium monochloride cation 1ΣC∞v
736 BF Boron monofluoride 1ΣC∞v
737 BF- Boron monofluoride anion 2ΠC∞v
738 BF+ Boron monofluoride cation 2ΣC∞v
739 AlF Aluminum monofluoride 1Σ+C∞v
740 AlF- Aluminum monofluoride anion 2ΠC∞v
741 AlF+ Aluminum monofluoride cation 2ΣC∞v
742 BCl boron monochloride 1ΣC∞v
743 BCl- boron monochloride anion 2ΠC∞v
744 BCl+ boron monochloride cation 2ΣC∞v
745 AlCl Aluminum monochloride 1ΣC∞v
746 AlCl- aluminum monochloride anion 2ΠC∞v
747 ScF Scandium monofluoride 1ΣC∞v
748 BBr Boron monobromide 1ΣC∞v
749 GaF Gallium monofluoride 1ΣC∞v
750 GaF+ Gallium monofluoride cation 2ΣC∞v
751 AlBr Aluminum monobromide   
752 GaCl Gallium monochloride 1ΣGC∞v
753 GaCl+ Gallium monochloride cation 2ΣC∞v
754 GaBr Gallium monobromide   
755 CF Fluoromethylidyne 2ΠC∞v
756 CF- carbon monofluoride anion 3ΣC∞v
757 CF- carbon monofluoride anion 1ΣC∞v
758 CF+ carbon monofluoride cation 1ΣC∞v
759 CCl carbon monochloride 2ΠC∞v
760 CCl- carbon monochloride anion 3ΣC∞v
761 CCl+ carbon monochloride cation 1ΣC∞v
762 SiF silicon monofluoride 2ΠC∞v
763 SiF- silicon monofluoride anion 3ΣC∞v
764 SiF+ silicon monofluoride cation 1ΣC∞v
765 SiCl Clorosilylidyne 2ΠC∞v
766 SiCl- silicon monochloride anion 3ΣC∞v
767 SiCl+ silicon monochloride cation 1ΣC∞v
768 CBr Carbon monobromide 2ΠC∞v
769 GeF Germanium monofluoride 2ΠC∞v
770 GeF+ Germanium monofluoride cation 1ΣC∞v
771 GeCl Germanium monochloride 2ΠC∞v
772 GeCl+ Germanium monochloride cation   
773 SiBr Silicon monobromide 2ΠC∞v
774 SiBr+ Silicon monobromide cation   
775 NF nitrogen fluoride 3ΣC∞v
776 NF nitrogen fluoride 1ΣC∞v
777 NF- nitrogen monofluorine anion 2ΠC∞v
778 NF+ nitrogen monofluoirde cation 2ΠC∞v
779 NCl nitrogen monochloride 3ΣC∞v
780 NCl nitrogen monochloride 1ΣC∞v
781 NCl- nitrogen monochloride anion 2ΠC∞v
782 NCl+ nitrogen monochloride cation 2ΠC∞v
783 PF phosphorus monofluoride 3ΣC∞v
784 PF phosphorus monofluoride 1ΔC∞v
785 PF- phosphorus monofluoride anion 2ΠC∞v
786 PF+ phosphorus monofluoride cation 2ΠC∞v
787 PCl phosphorus chloride 3ΣC∞v
788 PCl phosphorus chloride 1ΣC∞v
789 PCl- phosphorus monochloride anion 2ΠC∞v
790 AsF Arsenic monofluoride 3ΣC∞v
791 AsF Arsenic monofluoride 1ΔC∞v
792 NBr nitrogen monobromide 3Σ-C∞v
793 AsCl Arsenic monochloride 3ΣC∞v
794 PBr Phosphorus monobromide   
795 FO Oxygen monofluoride 2ΠC∞v
796 FO- flourine oxide anion 1ΣC∞v
797 FO+ fluorine monoxide cation 3ΣC∞v
798 ClO Monochlorine monoxide 2ΠC∞v
799 ClO- chlorine monoxide anion 1ΣC∞v
800 ClO+ chlorine monoxide cation 3ΣC∞v
801 ClO+ chlorine monoxide cation 1ΣC∞v
802 SF Monosulfur monofluoride 2ΠC∞v
803 SF- sulfur monofluoride anion 1ΣC∞v
804 SF+ sulfur monofluoride cation 3ΣC∞v
805 SF+ sulfur monofluoride cation 1ΣC∞v
806 SCl sulfur monochloride 2ΠC∞v
807 SCl- sulfur monochloride anion 1ΣC∞v
808 SCl+ sulfur monochloride cation 3ΣgC∞v
809 SCl+ sulfur monochloride cation 1ΣC∞v
810 BrO Bromine monoxide 2ΠC∞v
811 BrO- Bromine monoxide anion 1ΣC∞v
812 BrO+ Bromine monoxide cation   
813 SeF Selenium monofluoride 2ΠC∞v
814 SBr Sulfur monobromide radical   
815 SBr+ Sulfur monobromide cation   
816 SeCl Selenium monochloride 2ΠC∞v
817 SeBr Selenium monobromide   
818 BrCl Bromine monochloride 1ΣC∞v
819 F2 Fluorine diatomic 1ΣgD∞h
820 F2- flourine diatomic anion 2ΣuD∞h
821 F2+ flourine diatomic cation 2ΠgD∞h
822 ClF Chlorine monofluoride 1Σ+C∞v
823 ClF+ clorine monofluoride cation 2ΠC∞v
824 Cl2 Chlorine diatomic 1ΣgD∞h
825 Cl2- chlorine diatomic anion 2ΣuD∞h
826 Cl2+ chlorine diatomic cation 2ΠgD∞h
827 BrF Bromine monofluoride 1ΣC∞v
828 BrF- bromine fluoride anion 2ΣC∞v
829 BrF+ bromine fluoride cation 2ΠC∞v
830 BrCl- bromine chloride anion 2ΣC∞v
831 BrCl+ bromine chloride cation 2ΠC∞v
832 Br2 Bromine diatomic 1ΣgD∞h
833 Br2- bromine diatomic anion 2ΣuD∞h
834 Br2+ bromine diatomic cation 2ΠgD∞h
835 HCF Fluoromethylene 1A'Cs
836 HCF Fluoromethylene 3A"Cs
837 HCCl Chloromethylene 1A'Cs
838 HCCl Chloromethylene 3A"Cs
839 HSiF fluorosilylene   
840 HSiCl Chlorosilylene   
841 HSiBr monobromosilylene   
842 CHBr bromomethylene 1A'Cs
843 CHBr bromomethylene 3A"Cs
844 HOF Hypofluorous acid 1A'Cs
845 DOCl Hypochlorous acid-d 1A'Cs
846 HOCl hypochlorous acid 1A'Cs
847 HOCl+ hypochlorous acid cation   
848 HOBr Hypobromous acid 1A'Cs
849 HOBr+ Hypobromous acid cation 2A"Cs
850 F2H+ Fluorine, protonated 1A'Cs
851 FHF- Hydrogen difluoride anion 1ΣgD∞h
852 ClFH+ Chlorine fluoride, F-protonated   
853 FClH+ Chlorine fluoride, Cl-protonated   
854 Cl2H+ Chlorine, protonated 1A'Cs
855 CH2Br bromomethyl radical 2A'Cs
856 CH2Br bromomethyl radical   
857 CH2F fluoromethyl radical 2ACs
858 CH2F+ fluoromethyl cation   
859 CH2Cl+ chloromethyl cation   
860 CH2Cl chloromethyl radical 2A'Cs
861 CH2Cl chloromethyl radical 2B1C2v
862 NH2F monofluoroamine 1A'Cs
863 NH2Cl chloramine 1A'Cs
864 CH3F+ methyl fluoride cation   
865 CD3F methylfluoride-d3 1A1C3v
866 CH3F Methyl fluoride 1A1C3v
867 CD3Cl methyl chloride d3 1A1C3v
868 CH3Cl Methyl chloride 1A1C3v
869 CH3Cl+ Methyl chloride cation   
870 SiH3F monofluorosilane 1A1C3v
871 SiH3Cl chlorosilane 1A1C1
872 CH3Br methyl bromide 1A1C3v
873 GeH3F monofluorogermane   
874 GeH3Cl monochlorogermane   
875 SiH3Br bromosilane 1A1C3v
876 NH3Cl+ protonated monochloroammonia   
877 CH3ClH+ methyl chloride, protonated   
878 NH4Cl Ammonium chloride   
879 LiNe+ Lithium Neon cation   
880 Ne2 Neon diatomic 1ΣgD∞h
881 Ne2+ Neon diatomic cation 2ΣuD∞h
882 Ar2 Argon diatomic 1SgD∞h
883 Ar2+ Argon diatomic cation 2ΣuD∞h
884 Li3+ Lithium trimer cation 1A1'D3h
885 C3 carbon trimer 1ΣgD∞h
886 C3 carbon trimer 1A1C2v
887 C3+ carbon trimer cation 2ΣuD∞h
888 SiC2 Silicon dicarbide   
889 C3H3 cyclopropenyl radical 2A'Cs
890 C3H3 Propargyl radical 2B1Cs
891 C3H3- Propargyl anion 1A'Cs
892 C3H3+ cyclopropenyl cation 1A1D3h
893 C3H3+ Propargyl cation 1A1C2v
894 C3H4 cyclopropene 1A1C2v
895 CH2CCH2 allene 1A1D2d
896 CH3CCH propyne 1A'C3v
897 C3H5 Allyl radical 2A2C2v
898 C3H5+ Allyl cation 1A1C2v
899 CH3CHCH 1-propenyl radical 2A'Cs
900 Zn(CH3)2 dimethyl zinc 1A1'D3h
901 C3H6 Cyclopropane 1A1'D3h
902 CH2CHCH3 Propene 1A'Cs
903 C3H7 n-Propyl radical 2A"C1
904 C3H7+ cyclopropane, protonated   
905 CH3CHCH3 Isopropyl radical 2AC2
906 CH3CHCH3+ Isopropyl cation 1AC2
907 C3H8 Propane 1A1C2v
908 SiH2(CH3)2 dimethylsilane 1A1C2v
909 Si3H8 trisilane   
910 LiCN lithium cyanide 1ΣC*V LiCN
911 LiCN lithium cyanide 1A'Cs
912 LiCN lithium cyanide 1ΣC*V LiNC
913 NaCN Sodium Cyanide 1ΣC∞v
914 NaCN Sodium Cyanide 1ACs
915 NaCN Sodium Cyanide 1ΣC∞v
916 KCN Potassium cyanide 1ΣC∞v
917 KCN Potassium cyanide 1ΣC∞v
918 KCN Potassium cyanide 1A'Cs
919 ZnCN Zinc monocyanide 2ΣC∞v
920 ZnNC Zinc isocyanide 2ΣC∞v
921 AlCN Aluminum monocyanide   
922 AlNC Aluminum isocyanide   
923 CN2 3H-Diazirin-3-ylidene 1A1C2v
924 CNN Diazocarbene   
925 NCN Cyanoimidogen 3ΣgD∞h
926 NCN Cyanoimidogen 1ΣgD∞h
927 N3 azide radical 2ΠgD∞h
928 N3+ azide cation 3ΣgD∞h
929 N3+ azide cation 3ΣC∞v
930 HCCN cyanomethylene 3A"Cs
931 HCCN cyanomethylene 3ΣC∞v
932 HCCN cyanomethylene   
933 HN3 hydrogen azide 1A'Cs
934 HN3+ Hydrazoic acid cation   
935 HNCNH diiminomethane 1AC2
936 CH2N2 diazirine 1A1C2v
937 CH2NN diazomethane 1A1C2v
938 NH2CN cyanamide 1A'Cs
939 NH2CN cyanamide 1A1C2v
940 HNNNH+ 1,2-Triazadienium   
941 NH2NN+ hydrazoic acid, protonated   
942 CH3CN Acetonitrile 1A1C3v
943 CH3CN- acetonitrile anion 2EC3v
944 CH3CN- acetonitrile anion 2A'Cs
945 CH3CN+ Acetonitrile cation 2EC3v
946 CH3CN+ Acetonitrile cation 2A"Cs
947 CH3NC methyl isocyanide 1A1C3v
948 CHNCH2 2H-Azirine   
949 CHNHCH 1H-Azirine   
950 H2CCNH Ethenimine   
951 H2CNCH methyleneaminomethylene   
952 HCCNH2 Ethynamine   
953 HCNCH2+ 2H-Azirine cation   
954 HNCNH2+ diiminomethane, protonated 1A'Cs
955 NCNH3+ Cyanamide, protonated 1A1C3v
956 NH2CNH+ cyanamide, cn protonated   
957 NH3CN+ cyanamide, amine protonated   
958 CH2CHNH vinylazine 2A"CS cis
959 CH2CHNH vinylazine 2A"CS trans
960 CH3CHN methylmethaniminyl radical 2A'Cs
961 NHCHNH2 aminomethanimine 1AC1
962 C2H5N Aziridine 1A'C1
963 CH2CHNH2 aminoethene 1AC1
964 CH2NCH3 N-methylmethanimine 1A'Cs
965 CH3CHNH ethanimine 1A'CS NH up
966 CH3CHNH ethanimine 1A'CS NH down
967 C2H5NH+ Protonated Aziridine 1A1C2v
968 C2H6N+ aziridine, protonated 1A1C2v
969 NH2CH2NH2 diaminomethane 1A1C2v
970 CH3CH2NH2 Ethylamine 1A'Cs
971 CH3CH2NH2 Ethylamine   
972 CH3NHCH3 Dimethylamine 1A'Cs
973 CH3PHCH3 dimethylphosphine 1A'Cs
974 (CH3)2NH2+ dimethylammonium cation 1A1C2v
975 CH3CH2NH3+ ethylamine, protonated 1A'Cs
976 Li2O dilithium oxide 1ΣgD∞h
977 Li2O+ dilithium oxide cation 2ΠD∞h
978 Li2S dilithium sulfide 1ΣGD∞h
979 Li2S dilithium sulfide 1A1C2v
980 Na2O disodium monoxide 1ΣgLinear
981 Na2O disodium monoxide 1A1C2v
982 Na2S Sodium sulfide   
983 Na2S Sodium sulfide   
984 LiO2 Lithium dioxide   
985 NaO2 Sodium superoxide   
986 CCO Dicarbon monoxide 3ΣC∞v
987 CCO Dicarbon monoxide 1ΠC∞v
988 CNO- fulminate 1ΣC∞v
989 NCO isocyanato radical 2ΠC∞v
990 NCO- cyanate 1ΣC∞v
991 SCN thiocyanato radical 2ΠC∞v
992 BO2 Boron dioxide 2A'D∞h
993 BO2- Boron dioxide anion 1ΣgD∞h
994 BO2+ Boron dioxide cation 3ΣgD∞h
995 N2O Nitrous oxide 1ΣC∞v
996 N2O- Nitrous oxide anion 2A'Cs
997 N2O+ Nitrous oxide cation 2ΠC∞v
998 NNS Nitrogen sulfide 1ΣC∞v
999 PPO Phosphorus oxide phosphide 1ΣC∞v
1000 CO2 Carbon dioxide 1ΣgD∞h
1001 CO2- Carbon dioxide anion 2A1C2v
1002 CO2+ Carbon dioxide cation 2ΠgD∞h
1003 CO2+ Carbon dioxide cation 2ΠC∞v
1004 OCS Carbonyl sulfide 1ΣC∞v
1005 OCS+ Carbonyl sulfide cation 2ΠC∞v
1006 SiO2 silicon dioxide 1ΣgD∞h
1007 CS2 Carbon disulfide 1ΣgD∞h
1008 CS2- Carbon disulfide anion 2A1C2v
1009 CS2+ Carbon disulfide cation 2ΠD∞h
1010 TiO2 Titanium dioxide 1A1C2v
1011 SiS2 Silicon disulfide 1ΣGD∞h
1012 GeO2 Germanium dioxide 1ΣgD∞h
1013 OCSe Carbonyl selenide 1ΣC∞v
1014 SCSe Carbon sulfide selenide   
1015 GeS2 Germanium disulfide 1ΣGD∞h
1016 CSe2 Carbon diselenide 1A1D∞h
1017 NO2 Nitrogen dioxide 2A1C2v
1018 NO2- Nitrogen dioxide anion 1A1C2v
1019 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1020 NSO sulfinyl amidogen   
1021 PO2 Phosphorus dioxide 2A1C2v
1022 PO2- Phosphorus dioxide anion 1A1C2v
1023 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1024 SNO Nitrogen oxide sulfide   
1025 AsO2 Aresenic dioxide 2A1C2v
1026 O3 Ozone 1A1Cs
1027 O3- Ozone anion 2B1C2v
1028 O3+ Ozone cation 2A1C2v
1029 SO2 Sulfur dioxide 1A1C2v
1030 SO2- Sulfur dioxide anion 2B1C2v
1031 SO2+ Sulfur dioxide cation 2A1C2v
1032 SSO Disulfur monoxide 1A'Cs
1033 S3 Sulfur trimer 1A1C2v
1034 S3 Sulfur trimer   
1035 S3- Sulfur trimer anion 2B1C2v
1036 S3+ Sulfur trimer cation 2B2C2v
1037 SeO2 Selenium dioxide 1A1C2v
1038 SeO2+ Selenium dioxide cation 2A1C2v
1039 HCCO ketenyl radical 2ΠC∞v
1040 HCCO ketenyl radical 2A"Cs
1041 HCNO fulminic acid 1ΣC∞v
1042 HCNO fulminic acid 1A'Cs
1043 HNCO Isocyanic acid 1A'Cs
1044 HOCN cyanic acid 1A'Cs
1045 HNCS Isothiocyanic acid   
1046 HSCN thiocyanic acid 1A'Cs
1047 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1048 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1049 HCOO formate neutral radical 2A'Cs
1050 HOCO Hydrocarboxyl radical 1A'cis
1051 HOCO Hydrocarboxyl radical 1A'trans
1052 HOCO+ Hydrocarboxyl cation 1A'Cs
1053 HNO2 Nitrous acid 1A'Cs
1054 HNO2+ nitrous acid cation 2A'Cs
1055 O3H+ protonated ozone 1A'Cs
1056 O3H+ protonated ozone   
1057 SO2H+ protonated sulfur dioxide 1A'Cs
1058 C2H2O Oxirene 1A1C2v
1059 CH2CO Ketene 1A1C2v
1060 CH2CO+ Ketene cation 2B1C2v
1061 HCCOH ethynol 1A'Cs
1062 CH2CS Thioketene   
1063 Be(OH)2 Beryllium hydroxide   
1064 Be(OH)2 Beryllium hydroxide   
1065 Mg(OH)2 Magnesium dihydroxide 1AC2
1066 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1067 NH2NO Nitrosamide 1AC1
1068 CH2O2 Dioxirane 1A1C2v
1069 H2COO Dioxymethyl radical 2A'Cs
1070 H2COO+ dioxymethyl cation 2A'Cs
1071 HCOOH Formic acid 1A'Cs
1072 HCOOH Formic acid   
1073 H2O3 Hydrogen trioxide 1AC2
1074 HSSSH trisulfane 1AC2
1075 HSSSH trisulfane 1A'Cs
1076 NaOCH3 Sodium methoxide 1A1C3v
1077 CH2BOH hydroxy(methylene)borane 1A'Cs
1078 BH3CO Borane carbonyl 1A1C3v
1079 CH3BO Borane, methyloxo- 1A1C3v
1080 CH2CHO Vinyloxy radical 2A"Cs
1081 CH2COH+ ketene, protonated   
1082 CH3CO Acetyl radical 2A'Cs
1083 CH3CO+ acetyl cation 1A1C3v
1084 CH2NOH formaldoxime 1A'Cs
1085 CH3NO nitrosomethane 1A'Cs
1086 CHONH2 formamide 1A'Planar
1087 CHONH2 formamide 1ANon-Planar
1088 CNOH3 1,2-oxaziridine 1AC1
1089 HOCHNH hydroxymethylimine 1A'CS H all up
1090 HOCHNH hydroxymethylimine 1A'CS OH down
1091 HOCHNH hydroxymethylimine 1A'CS CH up
1092 CHSNH2 thioformamide   
1093 NHCHSH Methanimidothioic acid   
1094 CH2OOH CH2OOH radical 2AC1
1095 CH3OO methylperoxy radical 2A"Cs
1096 CH3OO- methylperoxy anion 1A'Cs
1097 CH3OO+ methylperoxy cation 1A'Cs
1098 C2H4O Ethylene oxide 1A1C2v
1099 C2H4O+ ethylene oxide cation   
1100 CH2CHOH ethenol 1A'Cs
1101 CH3CHO Acetaldehyde 1A'Cs
1102 CH3CHO+ acetaldehyde cation   
1103 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1104 C2H4S Thiirane 1A1C2v
1105 CH2CHSH Ethenethiol   
1106 CH3CHS Thioacetaldehyde 1A'C1
1107 H2CONH2+ protonated formamide 1A'Cs
1108 NH2CHOH+ Formamide, O-protonated   
1109 CH2(OH)2 methanediol 1AC2
1110 CH3OOH Methyl peroxide 1AC1
1111 CH3SSH Hydrogen methyl disulfide   
1112 HSCH2SH Methanedithiol   
1113 C2H4OH+ ethylene oxide, protonated 1A'Cs
1114 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1115 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1116 CH3CH2O Ethoxy radical 2A'Cs
1117 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1118 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1119 CH3OCH2 methoxymethyl radical 2AC1
1120 NH2CH2OH aminomethanol   
1121 CH3CH2OH Ethanol 1A'Cs
1122 CH3OCH3 Dimethyl ether 1A1C2v
1123 CH3CH2SH ethanethiol 1A'Cs
1124 CH3CH2SH ethanethiol 1AC1
1125 CH3SCH3 Dimethyl sulfide 1A1C2v
1126 CH3SCH3+ dimethyl sulfide cation   
1127 CH3SeCH3 dimethylselenide 1A1C2v
1128 CH3OHH2O methanol water dimer 1A'C1
1129 H2OCH3OH water methanol dimer 1AC1
1130 CuF2 Copper difluoride 2ΠgD∞h
1131 ZnF2 Zinc difluoride 1ΣGD∞h
1132 CNF iso cyanogen fluoride 1ΣC∞v
1133 FCN Cyanogen fluoride 1ΣC∞v
1134 ClCN chlorocyanogen 1ΣC∞v
1135 BrCN Cyanogen bromide 1ΣC∞v
1136 FBO Boron monofluoride monoxide   
1137 BeF2 Beryllium fluoride 1ΣgD∞h
1138 MgF2 Magnesium fluoride 1ΣgD∞h
1139 BeCl2 Beryllium chloride 1ΣgD∞h
1140 MgCl2 Magnesium dichloride 1ΣgC2v
1141 CaCl2 Calcium Chloride 1ΣgD∞h
1142 ZnCl2 Zinc dichloride 1ΣGD∞h
1143 BeBr2 Beryllium bromide   
1144 CaBr2 Calcium dibromide   
1145 FCO Carbonyl fluoride 2A'Cs
1146 FCO+ Carbonyl fluoride cation 1ΣC∞v
1147 ClCO carbonyl monochloride 2A'Cs
1148 BF2 Boron difluoride radical 2A1C2v
1149 FNO Nitrosyl fluoride 1A'Cs
1150 ClNO Nitrosyl chloride 1A'Cs
1151 FNS Thionitrosyl fluoride 1A'Cs
1152 FSN Thiazyl fluoride 1A'Cs
1153 OPCl Phosphorus oxychloride   
1154 BrNO Nitrosyl bromide 1A'Cs
1155 CF2 Difluoromethylene 1A1D∞h
1156 CF2 Difluoromethylene 3B1C2v
1157 CF2- Difluoromethylene anion 2B1C2v
1158 CF2+ Difluoromethylene cation 2A1C2v
1159 CFCl chlorofluoromethylene 1A'Cs
1160 SiF2 Silicon difluoride 1A1C2v
1161 SiF2 Silicon difluoride 3B1C2v
1162 SiF2+ Silicon difluoride cation 2A1C2v
1163 CCl2 dichloromethylene 1A1C2v
1164 CCl2- dichloromethylene anion 2B1C2v
1165 CCl2+ dichloromethylene cation 2A1C2v
1166 SiCl2 Dichlorosilylene 1A1C2v
1167 GeF2 Germanium difluoride 1A1C2v
1168 GeCl2 Germanium dichloride 1A1C2v
1169 CBr2 dibromomethylene 1A1C2v
1170 CBr2 dibromomethylene 3B1C2v
1171 FOO Dioxygen monofluoride radical 2A"Cs
1172 FOO+ Fluorine dioxide cation   
1173 ClOO chloroperoxy radical 2A"Cs
1174 ClOO+ chloroperoxy cation 1A'Cs
1175 OClO Chlorine dioxide 2B1D∞h
1176 OClO- Chlorine dioxide anion 1A'Cs
1177 OClO+ Chlorine dioxide cation 1A1C2v
1178 ClSO Sulfur chloride oxide 2A"Cs
1179 ClS2 Sulfur chloride 2A"Cs
1180 BrOO Bromine dioxide   
1181 OBrO Bromine dioxide radical 2B1C2v
1182 NF2 Difluoroamino radical 2B1C2v
1183 NF2+ Difluoroamino cation 1A1C2v
1184 PF2 Phosphorus difluoride   
1185 PF2+ Phosphorus difluoride cation   
1186 FClO chlorosyl fluoride 1A'Cs
1187 F2O Difluorine monoxide 1A1C2v
1188 ClOF Chlorine hypofluorite 1A'Cs
1189 SF2 sulfur difluoride 1A1C2v
1190 SF2- sulfur difluoride anion 2A'Cs
1191 SF2- sulfur difluoride anion 2ΠD∞h
1192 SF2+ sulfur difluoride cation 2B1C2v
1193 Cl2O Dichlorine monoxide 1A1C2v
1194 SCl2 Sulfur dichloride 1A1C2v
1195 SeF2 Selenium difluoride   
1196 BrOCl Bromine hypochlorite 1A'Cs
1197 SeCl2 Selenium Dichloride   
1198 SBr2 Sulfur dibromide   
1199 SeBr2 Selenium dibromide   
1200 BrOBr Bromine oxide 1A1C2v
1201 F3- trifluoride anion 1ΣgD∞h
1202 Cl3- trichloride anion 1ΣgD∞h
1203 Br3- tribromide anion   
1204 SFCl Sulfur chloride fluoride   
1205 HCCF Fluoroacetylene 1ΣC∞v
1206 HCCF+ fluoroacetylene cation 2ΠC∞v
1207 HCCCl Chloroacetylene 1ΣC∞v
1208 HCCBr bromoacetylene 1ΣC∞v
1209 HFCO formyl fluoride 1A'Cs
1210 HFCO+ formyl fluoride cation 2A'Cs
1211 COHCl Formyl chloride 1A'Cs
1212 COHBr Formyl bromide 1A'Cs
1213 BHF2 Difluoroborane 1A1C2v
1214 BHCl2 Borane, dichloro- 1A1C2v
1215 CHCl2 dichloromethyl radical 2B1C2v
1216 CHCl2 dichloromethyl radical 2A'Cs
1217 CHF2 difluoromethyl radical 2ACs
1218 CHF2+ difluoromethyl cation   
1219 CHFCl Chlorofluoromethyl radical   
1220 CHFCl+ Chlorofluoromethyl cation   
1221 CHCl2+ dichloromethyl cation   
1222 CHBr2 dibromomethyl radical   
1223 HOClO Chlorous acid 1AC1
1224 NHF2 difluoramine   
1225 NHCl2 dichloroamine   
1226 CH2F2 Methane, difluoro- 1A1C2v
1227 CH2FCl fluorochloromethane 1A'Cs
1228 SiH2F2 difluorosilane   
1229 CH2Cl2 Methylene chloride 1A1C2v
1230 CH2BrF Methane, bromofluoro- 1A'Cs
1231 CH2BrCl Methane, bromochloro- 1A'Cs
1232 CH2Br2 dibromomethane 1A1C2v
1233 SiH2Cl2 dichlorosilane 1A1C2v
1234 CH3MgBr Methyl Magnesium Bromide   
1235 CH2CHF Ethene, fluoro- 1A'Cs
1236 C2H3Cl Ethene, chloro- 1A'Cs
1237 C2H3Br vinyl bromide 1A'Cs
1238 CH2FOH fluoromethanol   
1239 CH3OCl methyl hypochlorite 1A'Cs
1240 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1241 CHClCH3 1-chloroethyl radical 2AC1
1242 C2H5F fluoroethane 1A'Cs
1243 CH3CH2Cl Ethyl chloride 1A'Cs
1244 C2H5Br Ethyl bromide 1A'Cs
1245 KrF2 Krypton difluoride 1ΣGD∞h
1246 B4H10 Tetraborane(10) 1A1C2v
1247 C4 Carbon tetramer 3ΣgD∞h
1248 C4 Carbon tetramer   
1249 C4+ Carbon tetramer cation 2ΠgD∞h
1250 C4H2 Diacetylene 1ΣgD∞h
1251 C4H2+ diacetlyene cation 2ΠgD∞h
1252 C2H3CCH 1-Buten-3-yne 1A'C1
1253 C4H4 cyclobutadiene 1AgD2h
1254 C4H4 Tetrahedrane   
1255 H2CCCCH2 Butatriene 1AgD2h
1256 C4H6 1-Methylcyclopropene 1AC1
1257 C4H6 Cyclobutene 1A1C2v
1258 C4H6 Methylenecyclopropane 1A1C2v
1259 CH2CCHCH3 1,2-Butadiene 1A'C1
1260 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1261 CH2CHCHCH2 1,3-Butadiene 1AC2
1262 CH3CCCH3 2-Butyne 1A1'D3h
1263 CHCCH2CH3 1-Butyne 1A'Cs
1264 CH3CHCHCH2 methylallyl radical 2A"Cs
1265 C4H8 methylcyclopropane 1A'Cs
1266 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1267 CH2CHCH2CH3 1-Butene 1AC1
1268 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1269 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1270 Al(CH3)3 trimethyl aluminum 1A'C3h
1271 C(CH3)3 Tert-butyl radical 2A"C3v
1272 CH2CH(CH3)2 Isobutyl radical 2A'C1
1273 CH3CHCH2CH3 2-Butyl radical 1AC1
1274 CH3CH(CH3)CH3 Isobutane 1A1C3v
1275 CH3CH2CH2CH3 Butane 1AgAnti
1276 CH3CH2CH2CH3 Butane 1AGauche
1277 Li3N trilithium nitride 1A'D3h
1278 Li3N trilithium nitride 1A1C3v
1279 C2N2 Cyanogen 1ΣgD∞h
1280 C2N2+ Cyanogen cation 2ΠgD∞h
1281 P4 Phosphorus tetramer 1A1Td
1282 As4 Arsenic tetramer 1A1Td
1283 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1284 H2CNCN cyanamide, methylene   
1285 HNCCNH Ethenediimine   
1286 C3H3N acrylonitrile 1A'Cs
1287 C3H3N+ acrylonitrile cation 2A"Cs
1288 CH3N3 methyl azide 1A'Cs
1289 NH2CCNH2 Diaminoacetylene 1AC2
1290 NH2CH2CN Aminoacetonitrile 1A'Cs
1291 CH3NHN2+ methyl azide, protonated 1AC1
1292 C2H5CN ethyl cyanide 1A'Cs
1293 CH5N3 Guanidine 1AC1
1294 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1295 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1296 H2NCHCHNH2 diaminoethylene   
1297 CH6N3+ guanidinium 1A1'D3h
1298 CH6N3+ guanidinium 1A1D3
1299 C3H7N Cyclopropylamine 1A'C1
1300 CH7N3 triaminomethane   
1301 C4H8 cyclobutane 1A1D2d
1302 C2H8N2 Ethylenediamine 1AgC2h
1303 CH3NHNHCH3 dimethyl hydrazine 1AC2
1304 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1305 N(CH3)3 Trimethylamine 1A1C3v
1306 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1307 P(CH3)3 trimethylphosphine 1A1C3v
1308 N(SiH3)3 trisilylamine   
1309 As(CH3)3 trimethyl arsine 1A1C3v
1310 (CH3)3NH+ protonated trimethyl amine   
1311 C3H7NH3+ n-propylamine, protonated 1A'Cs
1312 K2O2 dipotassium dioxide   
1313 C3O Tricarbon monoxide 1ΣC∞v
1314 B2O2 Diboron dioxide 1ΣgD∞h
1315 ONNO NO dimer 1Agtrans C2H
1316 ONNO NO dimer 1A1cis C2V
1317 S2N2 Disulfur dinitride 1AGD2h
1318 CS3-- Carbonotrithioate   
1319 NO3 Nitrogen trioxide 2A1'all bonds equal
1320 NO3- nitrate anion 1A1'D3h
1321 NO3+ nitrogen trioxide cation 1A1C2v
1322 NO3+ nitrogen trioxide cation 1A1'D3h
1323 SO3 Sulfur trioxide 1A1'D3h
1324 SO3- Sulfur trioxide anion 2A1pyramidal
1325 SO3- Sulfur trioxide anion 2A2"planar
1326 SO3-- Sulfate dianion   
1327 SO3+ Sulfur trioxide cation 2A2'D3h
1328 SeO3 selenium trioxide 1A1'D3h
1329 S4 Sulfur tetramer   
1330 S4 Sulfur tetramer   
1331 S4 Sulfur tetramer   
1332 HCO3- bicarbonate anion   
1333 HNO3 Nitric acid 1A'Cs
1334 HSO3 Hydroxysulfonyl radical 2AC1
1335 NH2NO2 nitramide 1A'Cs
1336 C3H2O Propadienal   
1337 C3H2O Propadienal   
1338 C2H2O2 Ethanedial 1AgC2h
1339 H2CO3 Carbonic acid 1A1C2v
1340 H2NO3+ Nitric Acid, Protonated 1A1C2v
1341 H2SO3 Sulfurous acid 1A'Cs
1342 C2H3NO Nitrosoethylene   
1343 CH3NCO methylisocyante   
1344 HOCH2CN cyanomethanol   
1345 CH3NO2 Methane, nitro- 1A'Cs
1346 CH3ONO Methyl nitrite 1A'C1
1347 NH2COOH Carbamic acid 1A'Cs
1348 NH2COOH Carbamic acid 1AC1
1349 H3BO3 Boric acid 1A'C3h
1350 H3AlO3 Aluminum hydroxide   
1351 H3CO3+ carbonic acid, protonated 1A'C3h
1352 C3H4O 2-Propyn-1-ol 1A'Cs
1353 C3H4O allenol 1A'Cs
1354 C3H4O Cyclopropanone 1A1C2v
1355 C3H4O Methylketene 1A'Cs
1356 CH2CHCHO Acrolein 1A'Cs
1357 CH2CHCHO Acrolein   
1358 NH2CONH2 Urea 1AC2
1359 NH2CONH2 Urea 1A'Cs
1360 NH2CONH2 Urea 1A1C2v
1361 NH2CSNH2 Thiourea 1AC2
1362 C2H4O2 1,3-dioxetane 1AgD2h
1363 CH3COOH Acetic acid 1A'Cs
1364 CH3OCHO methyl formate 1A'Cs
1365 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1366 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1367 NH3COOH+ protonated Carbamic acid 1A'Cs
1368 H2OHCOOH Water formic acid dimer 1 1AC1
1369 H2OHCOOH Water formic acid dimer 2 1AC1
1370 HCOOHH2O Formic acid water dimer 1AC1
1371 CH3COCH2 Acetonyl radical 2A"Cs
1372 CH2C(OH)NH2 1-amino vinyl alchohol   
1373 CH3C(OH)=NH Ethaninidic acid   
1374 CH3CHNOH Acetaldoxime 1A'CS trans
1375 CH3CHNOH Acetaldoxime 1A'CS cis
1376 CH3CONH2 Acetamide 1A'C1
1377 HCONHCH3 N-methylformamide 1A'CS cis
1378 HCONHCH3 N-methylformamide 1A'CS trans
1379 CH3CSNH2 Ethanethioamide   
1380 CH5N2O+ urea, N-protonated 1A'Cs
1381 H2NCOHNH2+ urea, protonated 1A'Cs
1382 C2H5OO ethylperoxy radical 2A'Cs
1383 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1384 C3H5OH Cyclopropanol 1AC1
1385 C3H6O 2-Propen-1-ol 1AC1
1386 C3H6O Acetone enol 1A'Cs
1387 C3H6O Oxetane 1A1C2v
1388 C3H6O Oxetane 1A'Cs
1389 C3H6O Propylene oxide 1AC1
1390 CH3CH2CHO Propanal 1A'Cs
1391 CH3COCH3 Acetone 1A1C2v
1392 CH3COCH3- acetone anion 2A'Cs
1393 C3H6S Thietane 1A'Cs
1394 C3H6S Thiirane, methyl- 1AC1
1395 CH3CSCH3 Thioacetone 1A1C2v
1396 CH3OOCH3 dimethylperoxide 1AgC2h
1397 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1398 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1399 CH3SSCH3 Disulfide, dimethyl 1AC2
1400 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1401 C3H7OH 1-Propanol 1A'Cs
1402 C3H7OH 1-Propanol   
1403 CH3CHOHCH3 Isopropyl alcohol 1AC1
1404 CH3OC2H5 Ethane, methoxy- 1A'Cs
1405 C3H7SH 1-Propanethiol 1A'Cs
1406 CH3CHSHCH3 2-Propanethiol 1A'Cs
1407 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1408 H2OCH3OCH3 water dimethylether dimer 1AC1
1409 Li2F2 Lithium fluoride dimer   
1410 Na2Cl2 Disodium dichloride 1AgC2h
1411 C2F2 difluoroacetylene 1ΣgD∞h
1412 C2Cl2 dichloroacetylene 1ΣgC2h
1413 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1414 FNO2 Nitryl fluoride 1A1C2v
1415 FONO Nitrosyl hypofluorite 1A'CS cis
1416 ClNO2 Nitryl chloride 1A1C2v
1417 ClONO chlorine nitrite 1A'CS cis
1418 BrONO Bromine nitrite 1A'CS trans
1419 N2F2 (Z)-Difluorodiazene 1A1C2v
1420 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1421 CF2O Carbonic difluoride 1A1C2v
1422 CF2O+ Carbonic difluoride cation   
1423 COFCl Carbonic chloride fluoride 1A'Cs
1424 CCl2O Phosgene 1A1C2v
1425 Cl2CS Thiophosgene 1A1C2v
1426 COBr2 Carbonic dibromide 1A1C2v
1427 BF3 Borane, trifluoro- 1A'D3h
1428 BF3- Borane, trifluoro- anion 2A1D3h
1429 BF3- Borane, trifluoro- anion 2A1C3v
1430 BF3+ boron trifluoride cation 2A2'D3h
1431 BF3+ boron trifluoride cation 2B2C2v
1432 BF3+ boron trifluoride cation   
1433 AlF3 Aluminum trifluoride 1A1'D3h
1434 BClF2 Chlorodifluoroborane   
1435 AlF2Cl Aluminum chloride difluoride 1A1C2v
1436 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1437 BCl3 Borane, trichloro- 1A1'D3h
1438 BCl3+ Boron Trichloride cation   
1439 GaF3 Gallium trifluoride 1A1'D3h
1440 AlCl3 Aluminum trichloride 1A1'D3h
1441 GaCl3 Gallium trichloride 1A1'D3h
1442 BBr3 Boron tribromide 1A1'D3h
1443 CF3 Trifluoromethyl radical 2A1C3v
1444 CF3- Trifluoromethyl anion 1A1C3v
1445 CF3+ Trifluoromethyl cation 1A1'D3h
1446 CF2Cl difluorochloromethyl radical   
1447 SiF3 Silicon trifluoride radical 2A1C3v
1448 SiF3+ Silicon trifluoride cation 1A1'D3h
1449 CFCl2 dichlorofluoromethyl radical   
1450 CCl3 Trichloromethyl radical 2A1C3
1451 CCl3- Trichloromethyl anion 1A1C3v
1452 CCl3+ Trichloromethyl cation 1A1'D3h
1453 SiCl3 trichlorosilyl radical 2A1C3v
1454 SiCl3+ trichlorosilyl cation 1A1'D3h
1455 CBr3 tribromomethyl radical   
1456 FOOF Perfluoroperoxide 1AC2
1457 ClO2F Chloryl fluoride 1A'Cs
1458 F2SO Thionyl Fluoride 1A'Cs
1459 ClOOCl Dichlorine dioxide 1AC2
1460 FSSF Difluorodisulfane 1AC2
1461 S2F2 Thio-thionyl fluoride 1A'Cs
1462 SOCl2 thionyl chloride 1A'Cs
1463 SSCl2 Thiothionyl chloride   
1464 SeOCl2 selenium oxychloride 1A'Cs
1465 NF3 Nitrogen trifluoride 1A1C3v
1466 NF3- Nitrogen trifluoride anion 2A1C3v
1467 NF3- Nitrogen trifluoride anion 2ACs
1468 NF3+ Nitrogen trifluoride cation 2A1C3v
1469 PF3 Phosphorus trifluoride 1A1C3v
1470 NCl3 nitrogen trichloride 1A1C3v
1471 AsF3 Arsenic trifluoride 1A1C3v
1472 PCl3 Phosphorus trichloride 1A1C3v
1473 AsCl3 Arsenous trichloride 1A1C3v
1474 NBr3 Nitrogen Tribromide 1A1C3v
1475 PBr3 Phosphorus tribromide 1A1C3v
1476 ClSSCl Disulfur dichloride 1AC2
1477 SF3 Sulfur trifluoride 2A'Cs
1478 ClF3 Chlorine trifluoride 1A1'D3h
1479 ClF3 Chlorine trifluoride 1A1C2v
1480 BrF3 Bromine trifluoride 1A1C2v
1481 HClO3 Chloric Acid 1A'Cs
1482 HClO3 Chloric Acid 1AC1
1483 CHF3 Methane, trifluoro- 1A1C3v
1484 CHF2Cl difluorochloromethane 1A'Cs
1485 SiHF3 trifluorosilane   
1486 CHFCl2 fluorodichloromethane 1A'Cs
1487 CDCl3 trichloromethane-d 1A1C3v
1488 CHCl3 Chloroform 1A1C3v
1489 CHBrF2 Methane, bromodifluoro- 1A'Cs
1490 SiHCl3 Trichlorosilane 1A1C3v
1491 CHFClBr fluorochlorobromomethane 1AC1
1492 CHBrCl2 Methane, bromodichloro- 1A'Cs
1493 CHBr2F dibromofluoromethane   
1494 CHClBr2 Methane, dibromochloro- 1A'Cs
1495 CHBr3 bromoform 1A1C3v
1496 NF3H+ protonated nitrogen trifluoride 1A1C3v
1497 AsF3H+ Arsenic trifluoride, protonated   
1498 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1499 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1500 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1501 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1502 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1503 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1504 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1505 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1506 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1507 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1508 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1509 CH3COF Acetyl fluoride 1A'NULL
1510 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1511 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1512 CH3COCl Acetyl Chloride 1A'Cs
1513 C2H4F2 1,2-difluoroethane 1AgC2H anti
1514 C2H4F2 1,2-difluoroethane 1AC2 gauche
1515 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1516 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1517 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1518 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1519 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1520 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1521 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1522 CH2BrCH2Cl 1-bromo-2-chloroethane   
1523 CH2BrCH2Cl 1-bromo-2-chloroethane   
1524 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1525 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1526 CH2CHCH2F Allyl Fluoride   
1527 CH2CHCH2F Allyl Fluoride   
1528 CH3CHCHF trans-1-Fluoro-1-propene   
1529 C3H5Cl 1-Propene, 3-chloro- 1AC1
1530 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1531 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1532 CH2FCH2OH 2-fluoroethanol   
1533 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1534 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1535 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1536 CH2FCH2CH3 1-Fluoropropane   
1537 CH3CHFCH3 2-Fluoropropane 1A'Cs
1538 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1539 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1540 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1541 CH3CH2CH2Br n-propyl bromide 1A'Cs
1542 CH3CHBrCH3 i-propyl bromide 1A'Cs
1543 B5H9 pentaborane9   
1544 C5H4 pentatetraene   
1545 C5H5 cyclopentadienyl radical 2B1C2v
1546 C5H5- cylopentadienyl anion 1A1'D5h
1547 C5H6 1,3-Cyclopentadiene 1A1C2v
1548 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1549 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1550 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1551 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1552 C5H6 Cyclopropylacetylene 1A'C1
1553 C5H6 Propellane 1A1D3h
1554 C5H7 cyclopentenyl radical 2A2C2v
1555 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1556 C5H8 1,2-Pentadiene 1A'C1
1557 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1558 C5H8 1,3-Pentadiene, (E)- 1A'C1
1559 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1560 C5H8 1,4-Pentadiene 1AC2
1561 C5H8 1-pentyne 1A'Cs
1562 C5H8 2,3-Pentadiene 1AC1
1563 C5H8 Bicyclo[1.1.1]pentane   
1564 C5H8 Cyclobutane, methylene- 1A'Cs
1565 C5H8 Cyclopentene 1A'Cs
1566 C5H8 Ethenylcyclopropane 1A'Cs
1567 C5H10 1-Butene, 2-methyl- 1AC1
1568 C5H10 2-Butene, 2-methyl- 1A'Cs
1569 C5H10 2-Pentene, (E)- 1A'Cs
1570 C5H10 2-Pentene, (Z)- 1AC1
1571 C5H10 Cyclopentane 1AC1
1572 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1573 CH2CHCH2CH2CH3 1-pentene 1AC1
1574 CH2CHCH2CH2CH3 1-pentene 1AC1
1575 C5H11 2-Methylbut-2-yl radical 1AC1
1576 C5H12 Butane, 2-methyl- 1AC1
1577 C5H12 Pentane 1A1C2v
1578 C5H12 Propane, 2,2-dimethyl- 1A1Td
1579 Si(CH3)4 tetramethylsilane 1A1Td
1580 N2O3 Dinitrogen trioxide 1A'Cs
1581 C3H2N2 Malononitrile 1A1Cs
1582 CH2N4 1H-Tetrazole 1A'Cs
1583 C3H3N2 imidazolyl radical 2B1C2v
1584 C3H3N2- imidizolyl anion 1A1C2v
1585 C4H4N pyrrolide radical 2A2C2v
1586 C4H4N- pyrrolide anion 1A1C2v
1587 C3H4N2 1H-Imidazole 1A'Cs
1588 C3H4N2 1H-Pyrazole 1A'Cs
1589 C3H4N2 2H-Imidazole 1A1C2v
1590 C3H4N2 4H-Imidazole 1A'Cs
1591 C4H5N (E)-2-Butenenitrile 1A'Cs
1592 C4H5N (Z)-2-Butenenitrile 1A'Cs
1593 C4H5N Cyclopropanecarbonitrile 1A'Cs
1594 C4H5N Pyrrole 1A1C2v
1595 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1596 C4H6N+ pyrrole, beta-protonated 1A'Cs
1597 C4H6N+ pyrrole, protonated 1A1C2v
1598 C3H6N2 3-Aminopropionitrile 1A'Cs
1599 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1600 CH3CH2CH2CN Butanenitrile 1A'Cs
1601 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1602 C5H8 Spiropentane 1A1D2d
1603 C4H9N Cyclobutylamine 1A'Cs
1604 C4H9N Pyrrolidine 1A'Cs
1605 C3H10N2 1,2-Diaminopropane 1AC1
1606 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1607 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1608 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1609 NH(C2H5)2 diethylamine 1A'Cs
1610 NC4H12+ tetramethyl ammonium cation 1A1Td
1611 C3O2 Carbon suboxide 1ΣGD∞h
1612 C3O2+ Carbon suboxide cation 2ΠUD∞h
1613 B2O3 diboron trioxide   
1614 B2O3 diboron trioxide   
1615 MgCO3 Magnesium Carbonate 1A1C2v
1616 BeCO3 Beryllium Carbonate 1A1C2v
1617 CaCO3 Calcium Carbonate 1A1C2v
1618 ONONO Nitrosyl nitrite 1A1C2v
1619 HOONO2 peroxy nitric acid 1AC1
1620 HSO4- bisulfate anion 1A'Cs
1621 C3H2O2 Propiolic acid 1A'Cs
1622 CHOCOOH oxo acetic acid 1A'Cs
1623 CHOOCHO diformyl ether   
1624 H2SO4 Sulfuric acid 1AC1
1625 H2SeO4 Selenic acid 1AC2
1626 C3H3NO Isoxazole 1A'Cs
1627 C3H3NO Oxazole 1A'Cs
1628 C3H3NS Thiazole   
1629 CH3NO3 Methyl nitrate 1A'Cs
1630 H3PO4 Phosphoric Acid 1AC3
1631 C4H4O Furan 1A1C2
1632 CH3COCCH 3-butyn-2-one 1A'Cs
1633 C4H4S Thiophene 1A1C2v
1634 C4H4Se selenophene   
1635 C3H4O2 β–Propiolactone 1A'Cs
1636 C3H4O2 2-Propenoic acid 1A'Cs
1637 C3H4O2 Methyl glyoxal 1A'Cs
1638 C3H4O2 propanedial 1AC1
1639 C3H4O2 propenalol 1A'Cs
1640 HOCHCCHOH allenediol 1AC2
1641 C2H4O3 1,2,3-trioxolane 1A'Cs
1642 C2H4O3 trioxolane124 1AC2
1643 HOCH2COOH Hydroxyacetic acid 1ACs
1644 CH2CHCONH2 Acrylamide 1ACs
1645 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1646 CH3OCH2CN Methoxyacetonitrile 1AC1
1647 CH5N3S Hydrazinecarbothioamide 1AC1
1648 H2NCH2COOH Glycine 1A'Cs
1649 CH3SO2NH2 methanesulfonamide 1A'Cs
1650 C4H6O cis-2-butenal 1ACs
1651 C4H6O Cyclobutanone 1A1C2v
1652 C4H6O Furan, 2,3-dihydro- 1AC1
1653 C4H6O Furan, 2,5-dihydro- 1A1Cs
1654 CH2CHOCHCH2 Vinyl ether 1A1C2v
1655 CH2CHOCHCH2 Vinyl ether 1AC1
1656 CHOCHCHCH3 2-Butenal 1A'Cs
1657 C4H6S Thiophene, 2,3-dihydro- 1AC1
1658 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1659 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1660 CH2CHSCHCH2 Divinyl sulfide   
1661 C2H6N2O Urea, methyl- 1AC1
1662 C3H6O2 1,3-Dioxolane 1AC1
1663 CH3CH2COOH Propanoic Acid 1A'Cs
1664 CH3COOCH3 methyl acetate 1A'Cs
1665 HCOOC2H5 Ethyl formate 1A'Cs
1666 C2H6O2S Dimethyl sulfone 1A1C2v
1667 CH3SSSCH3 dimethyl trisulfide 1AC2
1668 C3H7NO dimethylformamide 1A'Cs
1669 C3H7NO Propanamide 1A'C1
1670 C2H3OC2H5 Ethene, ethoxy- 1AC1
1671 C4H8O Cyclobutanol 1A'C1
1672 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1673 CH3COCH2CH3 2-Butanone 1AC1
1674 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1675 CHOCH2CH2CH3 Butanal 1A'Cs
1676 C4H8S Thiophene, tetrahydro- 1AC1
1677 C3H8O2 1,3-Propanediol 1A1C1
1678 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1679 C3H8O2 Methane, dimethoxy- 1A1C2v
1680 C3H8O2 Propylene glycol 1AC1
1681 C3H8S2 1,3-Propanedithiol 1A1C1
1682 C4H10O 1-Butanol 1A'Cs
1683 C4H10O 1-Propanol, 2-methyl- 1AC1
1684 C4H10O 2-Butanol, (.+/-.)- 1AC1
1685 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1686 C4H10O Ethoxy ethane 1A1C2v
1687 C4H10O Methyl propyl ether 1AC1
1688 C4H10O Propane, 2-methoxy- 1A'Cs
1689 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1690 C2H5SC2H5 Diethyl sulfide 1A1C2v
1691 C4H9SH 1-Butanethiol   
1692 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1693 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1694 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1695 FNO3 Fluorine nitrate 1A'Cs
1696 ClONO2 Chlorine nitrate 1A'Cs
1697 BrONO2 Bromine nitrate 1A'Cs
1698 TiCl4 Titanium tetrachloride 1A1Td
1699 ClFO3 Perchloryl fluoride 1A1Cs
1700 SO2F2 Sulfuryl fluoride 1A1C2v
1701 SO2Cl2 Sulfuryl chloride 1A1C2v
1702 F3NO Nitrogen trifluoride oxide 1A1C3v
1703 F3PO Phosphoryl fluoride 1A1C3v
1704 Cl3PO Phosphoryl chloride 1A1C3v
1705 CF4 Carbon tetrafluoride 1A1Td
1706 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1707 SiF4 Silicon tetrafluoride 1A1Td
1708 CF2Cl2 difluorodichloromethane 1A1C2v
1709 TiF4 Titanium tetrafluoride 1A1Td
1710 CFCl3 Trichloromonofluoromethane 1A1C3v
1711 CF3Br Bromotrifluoromethane 1A1C3v
1712 GeF4 Germanium tetrafluoride 1A1Td
1713 CCl4 Carbon tetrachloride 1A1Td
1714 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1715 SiCl4 Silane, tetrachloro- 1A1Td
1716 CBrCl2F bromodichlorofluoromethane   
1717 CBrCl3 Methane, bromotrichloro- 1A1C3v
1718 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1719 GeCl4 Germanium Tetrachloride 1A1Td
1720 CBr2ClF dibromochlorofluoromethane   
1721 CBr2Cl2 dibromodichloromethane 1A1C2v
1722 CFBr3 fluorotribromomethane 1A1C3v
1723 CBr3Cl tribromochloromethane 1A1C3v
1724 CBr4 Carbon tetrabromide 1A1Td
1725 SiBr4 Silicon tetrabromide 1A1Td
1726 GeBr4 Germanium tetrabromide   
1727 ClOF3 Chlorine trifluoride oxide 1A'Cs
1728 SF4 Sulfur tetrafluoride 1A1C2v
1729 SeF4 Selenium tetrafluoride   
1730 SCl4 Sulfur tetrachloride   
1731 C2HF3 Trifluoroethylene 1A'Cs
1732 C2HF3+ Trifluoroethylene cation 2A"Cs
1733 CHClCCl2 Trichloroethylene 1A'Cs
1734 HClO4 perchloric acid 1ACs
1735 HSO3F Fluorosulfonic acid 1AC1
1736 CF3OH trifluoromethanol 1A'Cs
1737 CH2ClCCCl 1,3-dichloropropyne   
1738 CHCl2CCH 3,3-dichloropropyne   
1739 CHCl2CHO dichloroacetaldehyde 1AC1
1740 CHCl2CHO dichloroacetaldehyde   
1741 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1742 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1743 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1744 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1745 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1746 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1747 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1748 SiCl3CH3 methyltrichlorosilane 1A1C3v
1749 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1750 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1751 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1752 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1753 CH2FCH2CH2F 1,3-difluoropropane   
1754 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1755 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1756 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1757 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1758 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1759 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1760 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1761 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1762 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1763 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1764 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1765 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1766 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1767 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1768 C2H2N2O Furazan   
1769 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1770 NH3BF3 Amminetrifluoroboron 1A1C3v
1771 C6H2 hexatriyne 1ΣgD∞h
1772 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1773 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1774 C6H4 Benzyne 1A1C2v
1775 C6H5 phenyl 2A1C2v
1776 C6H5- phenyl anion 1A1C2v
1777 C6H6 Prismane   
1778 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1779 C6H6 2,4-Hexadiyne 1A1'D3h
1780 C6H6 Benzene 1A1gD6h
1781 C6H6 Benzvalene 1A1C2v
1782 C6H6 Dewar Benzene   
1783 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1784 C6H6 Trimethylenecycopropane 1A'D3h
1785 C6H7+ benzene, protonated 1A1C2v
1786 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1787 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1788 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1789 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1790 C6H8 1,4-Cyclohexadiene 1AgC2v
1791 C6H8 3-Methylenecyclopentene 1AC1
1792 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1793 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1794 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1795 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1796 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1797 C6H10 1,4-Hexadiene, (E)- 1AC1
1798 C6H10 1,4-Hexadiene, (Z)- 1AC1
1799 C6H10 1,5-Hexadiene 1AgC2
1800 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1801 C6H10 1-Hexyne 1A'Cs
1802 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1803 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1804 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1805 C6H10 2-Hexyne 1A'C1
1806 C6H10 3-Hexyne 1A1C2v
1807 C6H10 cyclohexene 1AC2
1808 C6H10 Cyclopentene, 1-methyl- 1AC1
1809 C6H10 Cyclopentene, 3-methyl- 1AC1
1810 C6H10 Cyclopentene, 4-methyl- 1AC1
1811 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1812 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1813 C6H12 (E)-2-Hexene 1AC1
1814 C6H12 (E)-3-methylpent-2-ene 1AC1
1815 C6H12 (E)-hex-3-ene 1AGCi
1816 C6H12 (Z)-3-methylpent-2-ene 1AC1
1817 C6H12 (Z)-hex-2-ene 1AC1
1818 C6H12 (Z)-hex-3-ene 1AC2
1819 C6H12 2,3-dimethylbut-1-ene 1A'C2
1820 C6H12 Cyclohexane 1A1gChair
1821 C6H12 Cyclohexane 1Atwist boat
1822 C6H12 Cyclopentane, methyl- 1AC1
1823 C6H12 Ethylcyclobutane 1AC1
1824 C6H12 hex-1-ene 1A'Cs
1825 C6H14 Butane, 2,2-dimethyl- 1A'C1
1826 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1827 C6H14 Hexane 1AgC2h
1828 C6H14 Pentane, 2-methyl- 1AC1
1829 C6H14 Pentane, 3-methyl- 1A'Cs
1830 C4N2 2-Butynedinitrile 1ΣgD∞h
1831 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1832 C4H2N2 Fumaronitrile 1AgC2h
1833 C2H2N4 sym-tetrazine 1AgD2h
1834 CH3N5 5-Aminotetrazole 1AC1
1835 C4H4N2 1,3-Diazine 1A1C2v
1836 C4H4N2 Pyrazine 1AgD2h
1837 C4H4N2 Pyridazine 1A1C2v
1838 C4H4N2 Succinonitrile 1AgC2h
1839 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1840 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1841 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1842 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1843 C5H5N Pyridine 1A1C2v
1844 B3N3H6 borazine 1A1'D3h
1845 C5H6N+ Pyridinium 1A1C2v
1846 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1847 C5H7N (E)-2-Pentenenitrile 1A'Cs
1848 C5H7N (E)-3-Pentenenitrile 1AC1
1849 C5H7N (Z)-2-Pentenenitrile 1AC1
1850 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1851 C5H7N Cyclobutanecarbonitrile 1A'Cs
1852 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1853 C5H9N Butanenitrile, 2-methyl- 1AC1
1854 C5H9N Pentanenitrile 1A'Cs
1855 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1856 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1857 C5H11N Cyclopentanamine 1A'Cs
1858 C5H11N Piperidine 1A'NH equatorial
1859 C5H11N Piperidine 1A'NH axial
1860 C4H12N2 1,2-Butanediamine 1AC1
1861 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1862 C2O4-- oxalate anion 1A1D2d
1863 MgSO4 Magnesium Sulfate 1A1C2v
1864 N2O4 Dinitrogen tetroxide 1AgD2d
1865 C3H2O3 vinylene carbonate   
1866 C2H2O4 Oxalic Acid 1AgC2h
1867 C2H3NO3 Oxamic acid 1A'H out
1868 C2H3NO3 Oxamic acid 1A'H in
1869 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1870 C2H4N2O2 Oxalamide 1AgC2h
1871 C2H4N2S2 Ethanedithioamide 1AGC2h
1872 C2H4CO3 Ethylene carbonate 1A1C2v
1873 C2H4CO3 Ethylene carbonate 1AC2
1874 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1875 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1876 C2H4O4 Formic acid dimer 1AGC2h
1877 C4H5NO 3-Methylisoxazole 1AC1
1878 C4H5NO Isoxazole, 5-methyl- 1AC1
1879 C4H5NS 4-Methylthiazole 1AC1
1880 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1881 C5H6O 2H-Pyran   
1882 C5H6O 2-methylfuran 1A'Cs
1883 C5H6O 3-Methylfuran 1A'Cs
1884 C5H6O Pentadienal   
1885 C5H6S Thiophene, 2-methyl- 1A'Cs
1886 C5H6S Thiophene, 3-methyl- 1A'Cs
1887 C4H6O2 γ–Butyrolactone 1AC1
1888 C4H6O2 2,3-Butanedione 1AgC2h
1889 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1890 C4H6O2 Crotonic Acid 1A'Cs
1891 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1892 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1893 C4H6OS Vinyl sulfoxide 1A'Cs
1894 CH6N4S Carbonothioic dihydrazide 1AC2
1895 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1896 C2H6N2O2 Dimethylnitroamine 1AC1
1897 C3H6O3 1,3,5-Trioxane 1A1C1
1898 C3H6S3 1,3,5-Trithiane 1A1C3v
1899 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1900 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1901 C4H7NO 2-Pyrrolidinone 1AC1
1902 C4H7NO Ethoxyacetonitrile 1A'Cs
1903 C4H7NO Methacrylamide 1AC1
1904 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1905 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1906 C3H7ONO Propyl nitrite 1A'Cs
1907 C3H7ONO Propyl nitrite 1AC1
1908 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1909 CH3CH(NH2)COOH Alanine 1AC1
1910 CH3NHCH2COOH Sarcosine 1AC1
1911 NH2CH2CH2COOH β–alanine 1AC1
1912 NH2COOC2H5 Urethane 1AC1
1913 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1914 C5H8O Cyclopentanone 1AC2
1915 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1916 C5H8O Methyl cyclopropyl ketone 1A'Cs
1917 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1918 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1919 NH2CONHC2H5 Urea, ethyl- 1AC1
1920 C4H8O2 1,3-Dioxane 1A'Cs
1921 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1922 C4H8O2 1,4-Dioxane 1AgC2h
1923 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1924 C4H8O2 Ethyl acetate 1A'Cs
1925 C4H8OS s-Ethyl thioacetate 1AC1
1926 C3H8O3 1,2,3-Propanetriol 1AC1
1927 C3H8O2S (Methylsulfonyl)ethane 1AC1
1928 C4H9NO Butanamide 1AC1
1929 C4H9NO Propanamide, 2-methyl- 1AC1
1930 C5H10O 2-Butanone, 3-methyl- 1AC1
1931 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1932 C5H10O 2-methylbutyraldehyde 1AC1
1933 C5H10O 2-Pentanone 1AC1
1934 C5H10O 3-Pentanone 1A1C2v
1935 C5H10O Cyclopentanol 1AC1
1936 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1937 C5H10O Pentanal 1A'C1
1938 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1939 C5H10S 3-Ethylthio-1-propene 1A'C1
1940 C5H10S Cyclopentanethiol 1AC1
1941 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1942 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1943 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1944 C4H10O2 1,3-Butanediol 1AC1
1945 C4H10O2 1,4-Butanediol 1AgC2h
1946 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1947 C4H10OS Diethyl sulfoxide 1AC1
1948 C4H10S2 1,4-Butanedithiol 1AgC2h
1949 C4H11NO Diethylhydroxylamine 1A'Cs
1950 C5H12O 1-Butanol, 2-methyl- 1AC1
1951 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1952 C5H12O 1-Pentanol 1A'Cs
1953 C5H12O 2-Butanol, 3-methyl- 1AC1
1954 C5H12O 2-Pentanol 1AC1
1955 C5H12O 3-Pentanol 1AC1
1956 C5H12O Butane, 1-methoxy- 1A'Cs
1957 C5H12O Propane, 1-ethoxy- 1A'Cs
1958 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1959 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1960 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1961 C5H12S 1-Pentanethiol 1A'C1
1962 C5H12S 1-Propanethiol, 2,2-dimethyl-   
1963 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1964 C5H12S Butane, 1-(methylthio)- 1A'Cs
1965 C5H12S Ethyl propyl sulfide 1A'Cs
1966 C5H12S Propane, 2-(ethylthio)- 1A'C1
1967 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1968 C4F2 difluorobutadiyne   
1969 ClCOClCO Oxalyl chloride 1AGC2h
1970 CF3CN Acetonitrile, trifluoro- 1A1C3v
1971 B2F4 Diboron tetrafluoride 1AGD2h
1972 B2Cl4 Diboron tetrachloride 1A1D2
1973 C2F4 Tetrafluoroethylene 1AgD2h
1974 C2ClF3 Ethene, chlorotrifluoro-   
1975 CF2CCl2 difluorodichloroethylene 1A1C2v
1976 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1977 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1978 C2Cl4 Tetrachloroethylene 1AgD2h
1979 C2Br4 tetrabromoethene   
1980 CF3OF Trifluoromethylhypofluorite 1A'Cs
1981 SiF5- silicon pentafluoride anion   
1982 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1983 PF5 Phosphorus pentafluoride 1A1'D3h
1984 AsF5 Arsenic pentafluoride 1A1'D3h
1985 PCl5 Phosphorus pentachloride 1A1'C4v
1986 SF5 Sulfur pentafluoride 2A1C4v
1987 SF5+ pentafluoro sulfur cation 1A1'D3h
1988 BrF5 bromine pentafluoride 1A1C4v
1989 ClF5 chlorinepentafluoride 1A1C4v
1990 CF3CHO trifluoroacetaldehyde 1A'Cs
1991 CCl3CHO trichloroacetaldehyde 1A'Cs
1992 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1993 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1994 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1995 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1996 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1997 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1998 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1999 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2000 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2001 CF3COOH trifluoroacetic acid 1A'Cs
2002 C4H3ClO Furan, 2-chloro 1A'Cs
2003 C4H3ClO Furan,3-chloro 1A'Cs
2004 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2005 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2006 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2007 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2008 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2009 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2010 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2011 C5H11Cl Pentane, 1-chloro- 1A'Cs
2012 C4H8O2 Butanoic acid 1AC1
2013 C6H5CH2 benzyl radical 2B1Cs
2014 C7H7 cycloheptatrienyl radical 2A2C2v
2015 C7H7+ cycloheptatrienyl cation 1A1'D7h
2016 C6H5CH3 toluene 1A'Cs
2017 C7H8 Norbornadiene 1A1C2v
2018 C7H12 Norbornane 1A1C2v
2019 C7H14 cycloheptane 1AC2
2020 C7H16 2-methylhexane 1AC1
2021 C7H16 3-methylhexane 1AC1
2022 C7H16 heptane 1A1C2v
2023 CH(CN)3 tricyanomethane   
2024 HN=C=C(CN)2 Dicyanoketenimine   
2025 C6H5NH2 aniline 1A'Cs
2026 C6H15N triethylamine 1AC3
2027 C4H2O3 Maleic Anhydride 1A1C2v
2028 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2029 C5H4O2 furfural 1A'OCCO cis
2030 C5H4O2 furfural 1A'OCCO trans
2031 C5H5NO 2(1H)-Pyridinone 1A'Cs
2032 C5H5NO 2(3H)-Pyridinone 1ACs
2033 C5H5NO 2(5H)-Pyridinone 1A'Cs
2034 C5H5NO 2-Pyridinol 1A'Cs
2035 C5H5NO 3(2H)-Pyridinone 1A'Cs
2036 C5H5NO 3(4H)-Pyridinone 1A'C1
2037 C5H5NO 3(6H)-Pyridinone 1A'Cs
2038 C5H5NO 3-Pyridinol 1A'Cs
2039 C5H5NO 4(1H)-Pryidinone 1A'Cs
2040 C5H5NO 4(3H)-Pryidinone 1A'Cs
2041 C5H5NO 4-Pyridinol 1A'Cs
2042 C6H5OH phenol 1A'Cs
2043 C6H6O 2,4-Cyclohexadienone 1ACs
2044 C6H6O 2,5-Cyclohexadienone 1A1C2v
2045 HO2CCHNH2CH2OH Serine 1AC1
2046 C5H8O2 Acetylacetone 1AC2
2047 C7H10 Norbornene   
2048 C6H10O cyclohexanone 1A'Cs
2049 C6H12O Oxepane   
2050 C3H7OC3H7 di-n-propyl ether 1A1C2v
2051 C3H7OC3H7 di-n-propyl ether 1AC2
2052 F2CCCF2 tetrafluoroallene   
2053 CF3COO- trifluoro acetate anion 1A'Cs
2054 CF3COF trifluoroacetyl fluoride 1A'Cs
2055 PF6 Hexafluorophosphate neutral 2B2C2v
2056 PF6- Hexafluorophosphate ion 1A1GOh
2057 SF6 Sulfur Hexafluoride 1A1GOh
2058 SeF6 Selenium hexafluoride 1A1GOh
2059 SF5Cl sulfur chloropentafluoride 1A1C4v
2060 CF3CHF2 pentafluoroethane 1A'Cs
2061 C6H5F Fluorobenzene 1A1C2v
2062 C6H5Cl chlorobenzene 1A1C2v
2063 C6H5Br bromobenzene 1A1C2v
2064 C8H6 Calicene 1A1C2v
2065 C6H5CCH phenylacetylene 1A1C2v
2066 C8H6 benzocyclobutadiene 1A1C2v
2067 C8H6 Pentalene 1AgC2h
2068 C6H5CHCH2 Styrene 1A'Cs
2069 C8H8 cubane 1A1GOh
2070 C8H8 cyclooctatetraene 1A1D2d
2071 C6H5CH2CH3 Ethylbenzene 1A'Cs
2072 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2073 C8H14 Bicyclo[2.2.2]octane 1A1D3
2074 C8H16 cyclooctane 1A1D4d
2075 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2076 C8H18 Octane 1AGC2h
2077 C6H5CN phenyl cyanide 1A1C2v
2078 C6H12N2 Triethylenediamine 1A1'D3h
2079 C6H12N2 Triethylenediamine 1A1D3
2080 S4N4 Tetrasulfur tetranitride   
2081 S8 Octasulfur 1A1D4d
2082 C6H4O2 parabenzoquinone 1AgD2h
2083 C6H5CHO benzaldehyde 1A'Cs
2084 C6H5OCH3 Anisole 1A'Cs
2085 C5H9NO2 Proline 1AC1
2086 C6H12O2 Methyl pivalate 1AC1
2087 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2088 C4F4 tetrafluorcyclobutadiene 1AGC2h
2089 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2090 CF3CF2Cl pentafluorochloroethane 1A'Cs
2091 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2092 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2093 C2F6 hexafluoroethane 1A1gD3d
2094 C2Cl6 hexachloroethane 1A1gD3d
2095 C6H4F2 orthodifluorobenzene 1A1C2v
2096 C6H4F2 1,4-difluorobenzene 1AgD2h
2097 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2098 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2099 C6H4Cl2 1,4-dichlorobenzene   
2100 C6H5NO nitrosobenzene 1A'Cs
2101 C9H8 Indene 1A'Cs
2102 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2103 C9H12 n-propyl benzene 1A'Cs
2104 C9H20 Nonane 1A1C2v
2105 C(CN)4 tetracyanomethane 1A1Td
2106 C5H4N4 purine 1ACs
2107 C8H7N Indole 1A'Cs
2108 C3H3N3O3 cyanuric acid 1A1'D3h
2109 C6H5NO2 Nitrobenzene 1A1C2v
2110 C6H5COOH benzoic acid 1A'Cs
2111 CH3COC6H5 acetophenone 1AC1
2112 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2113 C3F6 hexafluoropropene   
2114 C6H3F3 Benzene trifluoride 123 1A1C2v
2115 C8H18O 1-Octanol   
2116 C10H8 Azulene 1A1C2v
2117 C10H8 naphthalene 1AgD2h
2118 C10H10 bullvalene   
2119 C10H16 adamantane 1A1Td
2120 C6N4 Tetracyanoethylene 1AGD2h
2121 C10H22 Decane 1AGC2h
2122 C4F6 perfluorobutadiene 1AgC2h
2123 C4F6 perfluorobutadiene 1AC2
2124 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2125 C3F8 perfluoropropane 1A1C2v
2126 B12H12-- Dodecahydrododecaborate(2-)   
2127 C12H8 biphenylene 1AgD2h
2128 C12H10 Heptalene 1AC2
2129 C6H12O6 Inositol 1A1GD3d
2130 C6F6 hexafluorobenzene 1A1GD6h
2131 S2F10 disulphur decafluoride   
2132 C13H10 Fluorene   
2133 C14H10 Anthracene 1AgD2h
2134 C14H14 Bibenzyl 1AC2
2135 C12H10N2 azobenzene 1AGC2h
2136 C6H5COC6H5 benzophenone 1AC2
2137 C16H10 Pyrene 1AgD2h
2138 C19H16 Triphenylmethane 1AC3
2139 C24H12 Coronene 1A1GD6h
2140 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 H3+ hydrogen trimer cation h3+  
4 HeH Helium hydride heh  
5 Na Sodium atom na  
6 Cu Copper atom cu  
7 NaH+ sodium hydride cation nah+  
8 Zn- Zinc atom anion zn-  
9 Zn+ Zinc atom cation zn+  
10 Sc+ Scandium cation sc+  
11 AlH4- Aluminum tetrahydride anion alh4-  
12 Ti- Titanium atom anion ti-  
13 Ti+ Titanium atom cation ti+  
14 Sn Tin atom sn  
15 Sn+ Tin cation sn+  
16 SiH4+ Silane cation sih4+  
17 SnH4 Stannane snh4  
18 Sb Antimony atom sb  
19 SbH Antimony monohydride sbh  
20 SbH3 Stibine sbh3  
21 Cr Chromium atom cr  
22 Te Tellurium atom te  
23 Te+ Tellurium atom cation te+  
24 TeH Telluryl radical teh  
25 H2Te Hydrogen Telluride h2te  
26 Mn Manganese atom mn  
27 I Iodine atom iodine  
28 I- Iodine atom anion iodine-  
29 I+ Iodine atom cation iodine+  
30 HI Hydrogen iodide hi  
31 HI+ Hydrogen iodide cation hi+  
32 H2F+ dihydrogen fluoride cation h2f+  
33 H2I+ Iodonium h2i+  
34 Fe Iron atom fe  
35 Xe Xenon atom xe  
36 XeH+ Xenon, protonated xeh+  
37 Co Cobalt atom cobalt  
38 Ni Nickel atom ni  
39 NaLi+ lithium sodium cation lina+  
40 Na2+ sodium diatomic cation na2+  
41 Cu2 Copper diatomic cu2  
42 Mg2+ magnesium diatomic cation mg2+  
43 LiC Lithium Carbide lic  
44 BC+ boron monocarbide cation bc+  
45 CuCH3 monomethyl copper cuch3  
46 BeN Beryllium mononitride ben  
47 SiP+ Silicon monophosphide cation sip+  
48 TiN Titanium mononitride tin  
49 SbN Antimony nitride sbn  
50 HNB hydrogen nitrogen boron hnb  
51 LiO+ lithium oxide cation lio+  
52 LiS+ Lithium sulfide cation lis+  
53 KO Potassium monoxide ko  
54 AlS Aluminum sulfide als  
55 TeO Tellurium monoxide teo  
56 Te2 Tellurium diatomic te2  
57 LiOH lithium hydroxide lioh  
58 NaOH sodium hydroxide naoh  
59 CaOH Calcium monohydroxide caoh  
60 H2ONH3 Water Ammonia Dimer h2onh3  
61 LiCl- lithium chloride anion licl-  
62 LiCl+ lithium chloride cation licl+  
63 KF Potassium Fluoride kf  
64 KCl Potassium Chloride kcl  
65 LiBr- lithium bromide anion libr-  
66 CuCl Copper monochloride cucl  
67 NaBr- sodium bromide anion nabr-  
68 NaBr+ sodium bromide cation nabr+  
69 KBr Potassium Bromide kbr  
70 LiI Lithium Iodide lii  
71 NaI Sodium Iodide nai  
72 KI Potassium Iodide ki  
73 LiF- lithium fluoride anion lif-  
74 BeF+ Beryllium monofluoride cation bef+  
75 CaF Calcium monofluoride caf  
76 MgCl magnesium monochloride mgcl  
77 MgCl+ magnesium monochloride cation mgcl+  
78 ZnF- Zinc monofluoride anion znf-  
79 ZnF+ Zinc monofluoride cation znf+  
80 AlCl+ aluminum monochloride cation alcl+  
81 AlI Aluminum monoiodide ali  
82 PCl+ phosphorus monochloride cation pcl+  
83 SbF Antimony monofluoride sbf  
84 SbCl Antimony monochloride sbcl  
85 IO Iodine monoxide io  
86 ClF- clorine monofluoride anion clf-  
87 IF Iodine monofluoride if  
88 ICl Iodine monochloride icl  
89 IBr Iodine monobromide ibr  
90 I2 Iodine diatomic i2  
91 I2+ Iodine diatomic cation i2+  
92 HOI Hypoiodous acid hoi  
93 FHF Hydrogen difluoride fhf  
94 H2F2 Hydrogen fluoride dimer h2f2  
95 CH3I methyl iodide ch3i  
96 SiH3I Silyl Iodide sih3i  
97 Li3 Lithium trimer li3  
98 CuCN Copper cyanide cucn  
99 N3- azide anion n3-  
100 HCNN diazomethyl radical hcnn  
101 NH2BHNH2 diaminoborane nh2bhnh2  
102 NH2CH2NH3+ diaminoethane, protonated pdam  
103 SCN- thiocyanide anion scn-  
104 SCTe Carbon sulfide Telluride scte  
105 TeO2 Tellurium Dioxide teo2  
106 CS2H+ Carbon disulfide, protonated cs2h+  
107 HCO2- formate anion hco2-  
108 HNNO nitrosoazane hnno  
109 CH3CO- Acetyl anion ch3co-  
110 NH3CHO+ Formamide, N-Protonated nh3cho+  
111 H2OH2CO water formaldehyde dimer h2oh2co  
112 ICN Cyanogen iodide icn  
113 CaF2 Calcium difluoride caf2  
114 INO Nitrosyl iodide ino  
115 I3- triiodide i3-  
116 CH2FI fluoroiodomethane ch2fi  
117 CH2ClI chloroiodomethane ch2cli  
118 CH2BrI bromoiodomethane ch2bri  
119 CH2I2 Diiodomethane ch2i2  
120 CH2CHF+ fluoroethene cation ch2chf+  
121 C2H3I Vinyl iodide c2h3i  
122 CH3SiFH2 fluoromethylsilane ch3sifh2  
123 C2H5I Ethyl iodide c2h5i  
124 XeF2 Xenon difluoride xef2  
125 B(CH3)3 trimethylborane bme3  
126 SiH(CH3)3 trimethylsilane trimsi  
127 HCCCN Cyanoacetylene hcccn  
128 C3H7N Azetidine azet  
129 Li2O2 dilithium dioxide li2o2  
130 Na2O2 disodium dioxide na2o2  
131 CO3 Carbon trioxide co3  
132 CO3-- carbonate co3--  
133 TeO3 Tellurium trioxide teo3  
134 C2H2CO cyclopropenone c2h2co  
135 HCCCHO 2-propynal hcccho  
136 C2H2O2+ Ethanedial cation c2h2o2+  
137 H2CS3 thiocarbonic acid h2cs3  
138 CH3COO- acetate anion ch3coo-  
139 NH2CONH2+ Urea cation urea+  
140 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
141 C2H6O2 1,2-Ethanediol ethdiol  
142 CH3COHCH3+ acetone, protonated acetoneh+  
143 Na2F2 Sodium Fluoride Dimer na2f2  
144 ScF3 Scandium trifluoride ScF3  
145 AlBr3 Aluminum Bromide albr3  
146 ClO3 Chlorine trioxide clo3  
147 ClO3- chlorate anion clo3-  
148 BrO3- Bromate anion bro3-  
149 SbF3 Antimony Trifluoride sbf3  
150 SbCl3 Antimony Trichloride sbcl3  
151 AsBr3 Arsenic tribromide asbr3  
152 NI3 Nitrogen triiodide ni3  
153 PI3 Phosphorus triiodide pi3  
154 IF3 iodone trifluoride if3  
155 CHF2I difluoroiodomethane chf2i  
156 CHFClI fluorochloroiodomethane chfcli  
157 CHCl2I dichloroiodomethane chcl2i  
158 CHI3 Iodoform chi3  
159 C2H2Br2 1,1-dibromoethene c2h2br2  
160 CH2FCHO Fluoroacetaldehyde ch2fcho  
161 CH2CFCH3 2-fluoropropene 2fpro  
162 C3H9O+ trimethyl oxonium cation c3h9o+  
163 C5H7 1,3-pentadienyl radical pdyl  
164 CH3CCCH2CH3 2-Pentyne 2pentyne  
165 C2H3N3 1H-1,2,4-Triazole c288880  
166 C4H5N 2H-pyrrole pyrrole2  
167 C4H5N 3H-pyrrole pyrrole3  
168 CH2CHCH2CN Allylcyanide ch2chch2cn  
169 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
170 PO4--- phosphate po4---  
171 SO4-- sulfate so4--  
172 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
173 CH3C(O)OO acetyl peroxy radical ch3coo2  
174 C4H4O+ Furan cation furan+  
175 C4H8O Furan, tetrahydro- thf  
176 C4H10O+ 1-Butanol cation butanol1+  
177 ClO4- perchlorate anion clo4-  
178 BF4- tetrafluoroboron anion bf4-  
179 CCl4+ Carbon tetrachloride cation ccl4+  
180 CF3I trifluoroiodomethane cf3i  
181 CCl3I trichloroiodomethane ccl3i  
182 CFClBrI fluorochlorobromoiodomethane cfclbri  
183 CF2I2 difluorodiiodomethane cf2i2  
184 CCl2I2 dichlorodiiodomethane ccl2i2  
185 CBr3I tribromoiododmethane cbr3i  
186 CI4 tetraiodomethane ci4  
187 SiI4 silicon tetraiodide sii4  
188 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
189 CHClCCHCl 1,3-dichloroallene chclcchcl  
190 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
191 NH3BCl3 Amminetrichloroboron nh3bcl3  
192 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
193 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
194 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
195 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
196 C4H9F 1-fluorobutane butaf1  
197 CH3CHFCH2CH3 2-fluorobutane butaf2  
198 XeF4 Xenon tetrafluoride xef4  
199 C6H6 3,4-Dimethylenecyclobutene cb34m  
200 C6H6+ Benzene cation c6h6+  
201 C6H8 1,3-Cyclohexadiene cyhexadiene13  
202 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
203 C6H12 2,3-dimethyl-but-2-ene tmeet  
204 C6H12 3-methylenepentane c760214  
205 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
206 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
207 C3H3N3 1,3,5-Triazine triazine135  
208 C5H5N E-2,4-pentadienenitrile bdcn  
209 C6H6 Fulvene fulvene  
210 Li2CO3 Lithium Carbonate li2co3  
211 Na2CO3 Sodium Carbonate na2co3  
212 C4H4O2 2(5H)-Furanone furanone  
213 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
214 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
215 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
216 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
217 C5H12S 2-Butanethiol, 2-methyl- c1679090  
218 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
219 C2F4+ Tetrafluoroethylene cation c2f4+  
220 C2FCl3 fluorotrichloroethene c2fcl3  
221 SbCl5 Antimony pentachloride sbcl5  
222 IF5 pentafluoroiodine if5  
223 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
224 C7H8 cycloheptatriene cht  
225 C7H8 Quadricyclane qucy  
226 C6H7N 2-Methylpyridine mp  
227 C6H13N 2-Methylpiperidine pip2m  
228 C6H13N cyclohexanamine cham  
229 N2O5 Dinitrogen pentoxide n2o5  
230 C6H5O phenoxy radical phenoxy  
231 C6H5SH Benzenethiol phsh  
232 C4H8O2S Sulfolane sulfolane  
233 CH(C2H3)3 trivinyl methane tvm  
234 C6H12O hexanal c6h12o  
235 CF3COCl trifluoroacetyl chloride cf3cocl  
236 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
237 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
238 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
239 CCl3CHCl2 pentachloroethane ccl3chcl2  
240 CH3C6H4CH3 meta-xylene mxylene  
241 CH3C6H4CH3 paraxylene pxylene  
242 C4O4-- squarate dianion c4o4--  
243 C4H4N2O2 Uracil uracil  
244 C6H12O2 Hexanoic acid hexa  
245 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
246 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
247 IF7 Iodine heptafluoride if7  
248 C6H4F2 metadifluorobenzene mdfb  
249 C6N4- tetracyanoethylene anion tcne-  
250 Fe(CO)5 Iron pentacarbonyl ipc  
251 Fe(C5H5)2 ferrocene fecp2  
252 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
253 C12H8 Acenaphthylene acenaph  
254 C12H10 biphenyl biphenyl  
255 C14H10 Phenanthrene phenanthrene  
256 C18H12 Tetracene tetracene