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 BLYP /6-31G*

Jump to calculations not yet done
count Species Name State Conformation
1 D Deuterium atom 1SKh
2 D- Deuterium atom anion 2SKh
3 D+ Deuterium atom cation  Kh
4 H Hydrogen atom 1SKh
5 H- Hydrogen atom anion 2SKh
6 H+ Hydrogen atom cation  Kh
7 D2 Deuterium diatomic 1ΣgD∞h
8 H2 Hydrogen diatomic 1ΣgD∞h
9 H2- hydrogen diatomic anion 2Σu+D∞h
10 H2+ Hydrogen cation 2Σg+D∞h
11 HD Deuterium hydride 1ΣgD∞h
12 H3+ hydrogen trimer cation 1A1'D3h
13 He Helium atom 1SKh
14 He Helium atom   
15 He- Helium atom anion 2SKh
16 He+ Helium atom cation 2SKh
17 HeH Helium hydride 2ΣC∞v
18 HeH+ Helium hydride cation 1ΣC∞v
19 He2+ helium diatomic cation 2ΣuD∞h
20 Li Lithium atom 2SKh
21 Li- Lithium atom anion 1SKh
22 Li+ Lithium atom cation 1SKh
23 Na Sodium atom 2SKh
24 Na- Sodium atom anion 1SKh
25 Na+ Sodium atom cation 1SKh
26 K Potassium atom 2SKh
27 K- Potassium atom anion 1SKh
28 K+ Potassium atom cation 1SKh
29 Cu Copper atom 2SKh
30 Cu- Copper atom anion 1SKh
31 Cu+ Copper atom cation 1SKh
32 LiH Lithium Hydride 1ΣC∞v
33 LiH- lithium hydride anion 2ΣC∞v
34 LiH+ lithium hydride cation 2ΣC∞v
35 NaH sodium hydride 1ΣC∞v
36 NaH- sodium hydride anion 2ΣC∞v
37 NaH+ sodium hydride cation 2ΣC∞v
38 KH Potassium hydride 1ΣC∞v
39 KH+ Potassium hydrogen cation 2ΣC∞v
40 CuH Copper monohydride 1ΣC∞v
41 Be Beryllium atom 1SKh
42 Be- Beryllium atom anion 2PKh
43 Be+ Beryllium atom cation 2SKh
44 Mg Magnesium atom 1SKh
45 Mg- Magnesium atom anion 2PKh
46 Mg+ Magnesium atom cation 2SKh
47 Ca Calcium atom 1SKh
48 Ca- Calcium atom anion 2DKh
49 Ca+ Calcium atom cation 2SKh
50 Zn Zinc atom 1SKh
51 Zn- Zinc atom anion 2PKh
52 Zn+ Zinc atom cation 2SKh
53 BeH beryllium monohydride 2ΣC∞v
54 BeH- berylium monohydride anion 1ΣC∞v
55 BeH+ beryllium monohydride cation 1ΣC∞v
56 MgH magnesium monohydride 2ΣC∞v
57 MgH- magnesium monohydride anion 1ΣC∞v
58 MgH+ magnesium monohydride cation 1ΣC∞v
59 CaH Calcium monohydride 2ΣC∞v
60 CaH+ Calcium monohydride cation 2ΣC∞v
61 TiH Titanium monohydride 4ΦC∞v
62 ZnH Zinc monohydride 2ΣC∞v
63 ZnH+ Zinc, protonated   
64 BeH2 beryllium dihydride 1ΣgD∞h
65 BeH2+ Beryllium dihydride cation 2ΣC∞v
66 BeH2+ Beryllium dihydride cation 2ΣuD∞h
67 BeH2+ Beryllium dihydride cation   
68 MgH2 magnesium dihydride 1ΣgD∞h
69 CaH2 Calcium Hydride 1ΣgD∞h
70 CaH2 Calcium Hydride 1A1C2v
71 ZnH2 Zinc hydride 1ΣgD∞h
72 B Boron atom 2PKh
73 B Boron atom 4PKh
74 B- Boron atom anion 3PKh
75 B- Boron atom anion 1DKh
76 B+ Boron atom cation 1SKh
77 Al Aluminum atom 2PKh
78 Al- Aluminum atom anion 3PKh
79 Al- Aluminum atom anion 1DKh
80 Al+ Aluminum atom cation 1SKh
81 Sc Scandium atom 2DKh
82 Sc+ Scandium cation 3DKh
83 Ga Gallium atom 2P 
84 Ga- Gallium atom anion 3POh
85 Ga+ Gallium atom cation 1S 
86 BH Boron monohydride 1ΣC∞v
87 BH Boron monohydride 3ΠC∞v
88 BH- boron monohydride anion 2ΠC∞v
89 BH- boron monohydride anion 4ΣC∞v
90 BH+ boron monohydride cation 2ΣC∞v
91 AlH aluminum monohydride 1ΣC∞v
92 AlH- aluminum monohydride anion 2ΠC∞v
93 AlH+ aluminum monohydride cation 2ΣC∞v
94 ScH Scandium monohydride 1ΣC∞v
95 ScH+ Scandium monohydride cation 2ΣC∞v
96 GaH Gallium monohydride 1ΣC∞v
97 GaH+ Gallium monohydride cation 2ΣC∞v
98 BH2 boron dihydride 2A1C2v
99 BH2- boron dihydride anion 3B1C2v
100 BH2- boron dihydride anion 1A1C2v
101 BH2+ Boron dihydride cation 1ΣgD∞h
102 AlH2 aluminum dihydride 2A1C2v
103 AlH2- aluminum dihydride anion 1A1C2v
104 AlH2+ aluminum dihydride cation 1ΣgD∞h
105 BH3 boron trihydride 1A1'D3h
106 BH3- boron trihydride anion 2A2"D3h
107 BH3- boron trihydride anion 2A1C3v
108 BH3+ boron trihydride cation 2E'D3h
109 BH3+ boron trihydride cation 2B2C2v
110 BH3+ boron trihydride cation  C2v
111 AlH3 aluminum trihydride 1A1'D3h
112 AlH3- aluminum trihydride anion 2A2"D3h
113 AlH3- aluminum trihydride anion  C3v
114 AlH3+ aluminum trihydride cation 2ED3h
115 AlH3+ aluminum trihydride cation 2A1C2v
116 ScH3 Scandium trihydride 1A1'D3h
117 ScH3 Scandium trihydride 1A1C3v
118 GaH3 Gallium trihydride 1A1'D3h
119 BH4 borohydride 2B2C2v
120 BH4- borohydride anion 1A1Td
121 AlH4- Aluminum tetrahydride anion 1A1Td
122 C Carbon atom 3P0Kh
123 C Carbon atom 3P1Kh
124 C- Carbon atom anion 4SKh
125 C- Carbon atom anion 2DKh
126 C+ Carbon atom cation 2PKh
127 Si Silicon atom 3PKh
128 Si Silicon atom 1SKh
129 Si- Silicon atom anion 4SKh
130 Si+ Silicon atom cation 2PKh
131 Ti Titanium atom 3FKh
132 Ti- Titanium atom anion 4FKh
133 Ti+ Titanium atom cation 2DKh
134 Ge Germanium atom 3PKh
135 Ge- Germanium anion 4SKh
136 Ge+ Germanium cation 2PKh
137 CH Methylidyne 2Π1/2C∞v
138 CH Methylidyne 4Σ-C∞v
139 CH- methylidyne anion 3ΣC∞v
140 CH+ Methylidyne cation 1ΣC∞v
141 SiH Silylidyne 2ΠC∞v
142 SiH- silicon monohydride anion 3ΣC∞v
143 SiH+ silicon monohydride cation 1ΣC∞v
144 GeH germylidene 2ΠC∞v
145 GeH+ Germaniun monohyrdide cation 1ΣC∞v
146 CH2 Methylene 3B1C2v
147 CH2 Methylene 3ΣGD∞h
148 CH2 Methylene 1A1C2v
149 CH2- methylene anion 2B1C2v
150 CH2+ methylene cation 2A1C2v
151 CH2+ methylene cation 2ΠD∞h
152 SiH2 silicon dihydride 1A1C2v
153 SiH2 silicon dihydride 3B1C2v
154 SiH2- silicon dihydride anion 2B1C2v
155 SiH2+ silicon dihydride cation 2A1C2v
156 GeH2 germylene 1A1C2v
157 GeH2- germylene anion 2B1C2v
158 CH3 Methyl radical 2A1D3h
159 CH3- methyl anion 1A1C3v
160 CH3+ methyl cation 1A1'D3h
161 SiH3 Silyl radical 2A1C3v
162 SiH3- Silyl anion 1A1C3v
163 SiH3+ Silyl cation 1A1'D3h
164 GeH3 Germyl radical 2A1C3v
165 GeH3+ germyl cation 1A1'D3h
166 CD4 methane-d4 1A1Td
167 CH2D2 methane-d2 1A1C2v
168 CH3D methane-d 1A1C3v
169 CH4 Methane 1A1Td
170 CH4- Methane anion 2A1Td
171 CH4- Methane anion 2A1C3v
172 CH4+ Methane cation 2B1C2v
173 CH4+ Methane cation 2T2Td
174 CH4+ Methane cation 2B2D2d
175 CHD3 methane-d3 1A1C3v
176 SiH2D2 silane-d2   
177 SiH4 Silane 1A1Td
178 SiH4+ Silane cation 2B1C2v
179 GeH4 Germane 1A1Td
180 SiH5+ Silane, protonated   
181 N Nitrogen atom 4SKh
182 N Nitrogen atom 2DKh
183 N- Nitrogen atom anion 3SKh
184 N+ Nitrogen atom cation 3PKh
185 P Phosphorus atom 4SKh
186 P- Phosphorus atom anion 3PKh
187 P+ Phosphorus atom cation 3PKh
188 V Vanadium atom 4FKh
189 V+ Vanadium atom cation 5DKh
190 As Arsenic atomic 4SKh
191 As- Arsenic anion 3PKh
192 As+ Arsenic cation 3PKh
193 NH Imidogen 3Σ-C∞v
194 NH Imidogen 1Σ+C∞v
195 NH- Imidogen anion 2ΠC∞v
196 NH+ imidogen cation 2ΠC∞v
197 PH phosphorus monohydride 3Σ-C∞v
198 PH phosphorus monohydride 1ΔC∞v
199 PH- phosphorus monohydride anion 2ΠC∞v
200 PH+ phosphorus monohydride cation 2ΠC∞v
201 AsH Arsenic monohydride 3ΣC∞v
202 AsH Arsenic monohydride 1ΣC∞v
203 AsH+ Arsenic monohydride cation 2ΠC∞v
204 ND2 Amidogen-d2 2B1C2v
205 NH2 Amino radical 2B1C2v
206 NH2- amino anion 1A1C2v
207 NH2+ Amino cation 3B1C2v
208 NH2+ Amino cation 1A1C2v
209 PH2 Phosphino radical 2B1C2v
210 PH2- Phosphino anion 1A1C2v
211 PH2+ Phosphino cation 1A1C2v
212 AsH2 Arsenic dihydride 2A1C2v
213 AsH2+ Arsenic dihydride cation 1A1C2v
214 ND3 Ammonia-d3 1A1C3v
215 NH3 Ammonia 1A1C3v
216 NH3- Ammonia anion 2A1C3v
217 NH3+ ammonia cation 2A2"D3h
218 PH3 Phosphine 1A1C3v
219 PH3+ Phosphine cation 2A1C3v
220 AsH3 Arsine 1A1C3v
221 AsH3+ Arsine cation 2A1C3v
222 AsH4+ Arsonium   
223 NH4 Ammonium radical   
224 NH4+ ammonium cation 1A1Td
225 PH4 Phosphoranyl radical   
226 PH4+ phosphonium cation   
227 O Oxygen atom 3SKh
228 O- Oxygen atom anion 2PKh
229 O+ Oxygen atom cation 4SKh
230 S Sulfur atom 3PKh
231 S Sulfur atom   
232 S- Sulfur atom anion 2PKh
233 S+ Sulfur atom cation 4SKh
234 Se Selenium atom 3PKh
235 Se- Selenium atom anion 2PKh
236 Se+ Selenium atom cation 4SKh
237 DO Hydroxyl-d 2ΠC∞v
238 OH Hydroxyl radical 2ΠC∞v
239 OH- hydroxide anion 1ΣC∞v
240 OH+ hydoxyl cation 3ΣC∞v
241 OH+ hydoxyl cation 3ΠC∞v
242 OH+ hydoxyl cation 1ΣC∞v
243 DS Mercapto-d 2ΠC∞v
244 HS Mercapto radical 2ΠC∞v
245 HS- mercapto anion 1ΣC∞v
246 HS+ sulfur monohydride cation 3ΣC∞v
247 HS+ sulfur monohydride cation 1ΠC∞v
248 CrH Chromium hydride 6ΣC∞v
249 CrH+ Chromium hydride cation 5ΣC∞v
250 HSe Selenium monohydride 2ΠC∞v
251 HSe- selenium monohydride anion 1ΣC∞v
252 HSe+ selenium monohydride cation 3ΣC∞v
253 HSe+ selenium monohydride cation 1ΣC∞v
254 D2O Deuterium oxide 1A1C2v
255 H2O Water 1A1C2v
256 H2O- water anion 2A1C2v
257 H2O- water anion 2A'Cs
258 H2O+ water cation 2B1C2v
259 HDO Water-d1 1A1C2v
260 D2S Hydrogen sulfide-d2 1A1C2v
261 H2S Hydrogen sulfide 1A1C2v
262 H2S- Hydrogen sulfide anion 2B2C2v
263 H2S- Hydrogen sulfide anion 2A'Cs
264 H2S+ Hydrogen sulfide cation 2B1C2v
265 H2Se Hydrogen selenide 1A1C2v
266 H2Se+ Hydrogen selenide cation 2B1C2v
267 H3O+ hydronium cation 1A1C3v
268 H3S+ Sulfonium cation 1A1C3v
269 H3Se+ Hydrogen Selenide, protonated 1A1C3v
270 F Fluorine atom 2PKh
271 F- Fluorine atom anion 1SKh
272 F+ Fluorine atom cation 3SKh
273 F+ Fluorine atom cation 1DKh
274 Cl Chlorine atom 2PKh
275 Cl- Chlorine atom anion 1SKh
276 Cl+ Chlorine atom cation 3PKh
277 Cl+ Chlorine atom cation 1DKh
278 Br Bromine atom 2PKh
279 Br- Bromine atom anion 1SKh
280 Br+ Bromine atom cation 3PKh
281 DF Hydrofluoric acid-d 1ΣC∞v
282 HF Hydrogen fluoride 1ΣC∞v
283 HF- hydrogen fluoride anion 2ΣC∞v
284 HF+ hydrogen fluoride cation 2ΠC∞v
285 DCl Hydrochloric acid-d 1ΣC∞v
286 HCl Hydrogen chloride 1ΣC∞v
287 HCl- hydrogen chloride anion 2ΣC∞v
288 HCl+ hydrogen chloride cation 2ΠC∞v
289 HBr hydrogen bromide 1ΣC∞v
290 HBr- hydrogen bromide anion 2ΣC∞v
291 HBr+ hydrogen bromide cation 2ΠC∞v
292 H2F+ dihydrogen fluoride cation 1A1C2v
293 H2Cl+ dihydrogen monochloride cation 1A1C2v
294 H2Br+ protonated hydrogen bromide 2A1C2v
295 Ne Neon atom 1SKh
296 Ne Neon atom   
297 Ne- Neon atom anion 2SKh
298 Ne+ Neon atom cation 2PKh
299 Ar Argon atom 1SKh
300 Ar- Argon atom anion 2SKh
301 Ar+ Argon atom cation 2PKh
302 Fe Iron atom 5DKh
303 Kr Krypton atom 1SKh
304 Kr+ Krypton cation 2PKh
305 HeLi+ Helium Lithium cation   
306 NeH neon hydrogen 2ΣC∞v
307 NeH+ neon hydrogen cation 1ΣC∞v
308 ArH+ Argon hydride cation 1ΣC∞v
309 KrH+ Protonated Krypton 1ΣC∞v
310 H2Ar H2 Ar dimer 1ΣC∞v
311 Li2 Lithium diatomic 1ΣgD∞v
312 Li2 Lithium diatomic 3ΣuD∞v
313 Li2- lithium diatomic anion 2ΣuD∞h
314 Li2+ lithium diatomic cation 2ΣgD∞h
315 NaLi lithium sodium 1ΣC∞v
316 NaLi- lithium sodium anion 2ΣC∞v
317 NaLi+ lithium sodium cation 2ΣC∞v
318 LiK Lithium Potassium 1ΣC∞v
319 Na2 Sodium diatomic 1ΣgD∞h
320 Na2- sodium diatomic anion 2ΣuD∞h
321 Na2+ sodium diatomic cation 2ΣgD∞h
322 NaK Sodium Potassium 1ΣC∞v
323 NaK+ Sodium Potassium diatomic cation 1
324 K2 Potassium diatomic 1ΣgD∞h
325 Cu2 Copper diatomic 1ΣgD∞h
326 LiBe Lithium Beryllium 2ΣC∞v
327 LiMg Lithium magnesium 2ΣC∞v
328 NaBe Sodium Beryllium 2ΣC∞v
329 NaMg Sodium Magnesium 2ΣC∞v
330 Be2 Beryllium diatomic 1ΣgD∞h
331 Be2 Beryllium diatomic 3ΠgD∞h
332 Be2- Beryllium diatomic anion 2ΠuD∞h
333 Be2+ Beryllium diatomic cation 2ΣuD∞h
334 BeMg Beryllium Magnesium 1ΣC∞v
335 Mg2 Magnesium diatomic 1ΣgD∞h
336 Mg2- magnesium diatomic anion 2ΠUD∞h
337 Mg2+ magnesium diatomic cation 2ΣuD∞h
338 Ca2 Calcium diatomic 1ΣGD∞h
339 LiB Lithium boride 3ΠC∞v
340 LiAl Lithium Aluminum   
341 NaAl Sodium aluminum 1ΣC∞v
342 BeB Beryllium monoboride 2ΠC∞v
343 B2 Boron diatomic 3ΣgD∞h
344 B2 Boron diatomic 1ΣgD∞h
345 B2 Boron diatomic 5ΣuD∞h
346 B2- Boron diatomic anion 4ΣgD∞h
347 B2+ Boron diatomic cation 2ΠD∞h
348 BAl Boron Aluminum 3ΣC∞v
349 Al2 Aluminum diatomic 3ΣgD∞h
350 Al2 Aluminum diatomic 1ΣgD∞h
351 Al2 Aluminum diatomic 5ΣuD∞h
352 Al2- aluminum diatomic anion 4ΣgD∞h
353 Al2+ aluminum diatomic cation 2ΣgD∞h
354 BGa Boron Gallium 3ΣC∞v
355 AlGa Aluminum Gallium 3ΣC∞v
356 AlGa Aluminum Gallium 1ΣC∞v
357 Ga2 Gallium diatomic 3Piu 
358 HBBH Diborane(2) 3ΣGD∞h
359 LiBH4 Lithium borohydride 1A1C3v
360 B2H4 Diborane(4) D2d 1A1D2d
361 HBHHBH Diborane(4) C2V 1A1C2v
362 B2H6 Diborane 1AgD2h
363 B2H6+ Diborane cation   
364 Al2H6 dialane 1AGD2h
365 Ga2H6 digallane 1AGD2h
366 LiC Lithium Carbide 4ΣC∞v
367 BeC Beryllium Carbide 3Σ-C∞v
368 BeC Beryllium Carbide   
369 CaC Calcium monocarbide   
370 BC boron monocarbide 4Σ-C∞v
371 BC boron monocarbide 2ΠC∞v
372 BC- boron monocarbide anion 3ΠuC∞v
373 BC- boron monocarbide anion 1Σg+C∞v
374 BC+ boron monocarbide cation 3ΣC∞v
375 BC+ boron monocarbide cation 1ΣC∞v
376 AlC Aluminum carbide 4ΣC∞v
377 BSi Boron silicide 4ΣC∞v
378 BSi Boron silicide 2ΣC∞v
379 C2 Carbon diatomic 1Σg+D∞h
380 C2 Carbon diatomic 3ΠuD∞h
381 C2- carbon diatomic anion 2ΣgD∞h
382 C2+ carbon diatomic cation 4ΣgD∞h
383 C2+ carbon diatomic cation 2ΠD∞h
384 SiC silicon monocarbide 3ΣC∞v
385 SiC silicon monocarbide 1ΣC∞v
386 SiC- silicon monocarbide anion 2ΣgC∞v
387 SiC+ silicon monocarbide cation 2ΠC∞v
388 Si2 Silicon diatomic 3ΣgD∞h
389 Si2 Silicon diatomic 1ΣgD∞h
390 Si2- silcon diatomic anion 2ΣgD∞h
391 Si2+ silcon diatomic cation 2ΠD∞h
392 GeC Germanium monocarbide 1ΣC∞v
393 GeC Germanium monocarbide   
394 SiGe Silicon Germanium   
395 Ge2 Germanium diatomic 3ΣgD∞h
396 Ge2 Germanium diatomic 1ΣGD∞h
397 C2H Ethynyl radical 2ΣC∞v
398 C2H Ethynyl radical   
399 C2H- Ethynyl anion 1ΣC∞v
400 C2H+ Ethynyl cation 3ΠC∞v
401 C2H+ Ethynyl cation 1A'Cs
402 C2H+ Ethynyl cation 1ΣC∞v
403 ZnCH2 Zinc methylene 3B1C2v
404 ZnCH2 Zinc methylene 1A1C2v
405 ZnCH2 Zinc methylene 1A'Cs
406 C2H2 Acetylene 1ΣgD∞h
407 C2H2+ acetylene cation 2ΠuD∞h
408 C2H2+ acetylene cation   
409 CCH2 vinylidene 1A1C2v
410 CCH2 vinylidene 3B2C2v
411 H2CC- vinylidene anion   
412 HCCH- acetylene anion   
413 HCCH- acetylene anion   
414 Si2H2 disilyne   
415 Si2H2 disilyne   
416 Si2H2 disilyne   
417 Si2H2 disilyne   
418 CH3Li methyl lithium 1A1C3v
419 CuCH3 monomethyl copper 1A1C3v
420 ZnCH3 Zinc monomethyl 2A1C3v
421 CH2BH methyleneborane 1A1C2v
422 C2H3 vinyl 2A'Cs
423 C2H3- vinyl anion 1A'Cs
424 C2H3+ vinyl cation 1A1C2V bridging H
425 C2H3+ vinyl cation 1A1C2V HCCH2
426 C2H4 Ethylene 1AgD2h
427 C2H4- Ethylene anion 2B2gD2h
428 C2H4- Ethylene anion 2AgC2h
429 C2H4+ Ethylene cation 2B3uD2h
430 C2H4+ Ethylene cation 2B3D2
431 CH3CH methylmethylene 3A"Cs
432 CH2SiH2 silaethylene 1A1C2v
433 Si2H4 Disilene   
434 Si2H4 Disilene   
435 Si2H4 Disilene   
436 CH3BH2 methylborane 1A'Cs
437 C2H5 Ethyl radical 2A'Cs
438 C2H5- Ethyl anion 1A'Cs
439 C2H5+ Ethyl cation 1A1C2v
440 C2H5+ Ethyl cation 1A'Cs
441 C2H6 Ethane 1A1gD3d
442 C2H6 Ethane 1A1'D3h
443 C2H6+ ethane cation 2BgC2h
444 C2H6+ ethane cation 2AgCi
445 C2H6+ ethane cation 2A1gD3d
446 CH3SiH3 methyl silane 1A1C3
447 Si2H6 disilane 1EuD3d
448 GeH3CH3 methyl germane 1A1C3v
449 C2H7+ Ethane, protonated 1AC2
450 LiN Lithium Nitride 3ΣC∞v
451 LiN Lithium Nitride 1ΣC∞v
452 LiN+ Lithium Nitride cation 4ΣC∞v
453 LiN+ Lithium Nitride cation 2ΠC∞v
454 LiP Lithium monophosphide   
455 LiP Lithium monophosphide   
456 BeN Beryllium mononitride 4ΣC∞v
457 BeN Beryllium mononitride 2ΠC∞v
458 BeN- Beryllium mononitride anion 1ΣC∞v
459 BeN+ Beryllium mononitride cation 3ΣC∞v
460 BeN+ Beryllium mononitride cation 1ΣC∞v
461 MgN Magnesium Nitride   
462 MgN Magnesium Nitride   
463 BN- boron nitride anion 2ΣC∞v
464 AlN- aluminum mononitride anion 2ΣC∞v
465 AlN+ aluminum mononitride cation 2ΠC∞v
466 BP Boron monophosphide 3ΠC∞v
467 BP Boron monophosphide 1ΣC∞v
468 AlP Aluminum monophosphide 3ΣC∞v
469 AlP Aluminum monophosphide 3ΠC∞v
470 AlP Aluminum monophosphide 1ΣC∞v
471 GaN Gallium mononitride 3ΠC∞v
472 GaN Gallium mononitride 1ΣC∞v
473 GaP Gallium monophosphide 3ΣC∞v
474 GaP Gallium monophosphide 1ΣC∞v
475 GaAs Gallium arsenide 3Π 
476 GaAs Gallium arsenide 1Σ 
477 BN boron nitride 3ΠC∞v
478 BN boron nitride 1ΣC∞v
479 BN+ boron nitride cation 2ΠC∞v
480 AlN Aluminum nitride 3ΠiC∞v
481 AlN Aluminum nitride 1ΣC∞v
482 CN Cyano radical 2ΣC∞v
483 CN- cyanide anion 1ΣC∞v
484 CN+ Cyano cation 1ΣC∞v
485 CP Carbon monophosphide 2ΣC∞v
486 CP- carbon monophosphide anion 1ΣC∞v
487 CP+ carbon monophosphide cation 3ΣC∞v
488 CP+ carbon monophosphide cation 1ΣC∞v
489 SiN Silicon nitride 2ΣC∞v
490 SiN- silicon mononitride anion 1ΣC∞v
491 SiN+ silicon mononitride cation 3ΠC∞v
492 SiP Silicon monophosphide 2ΠC∞v
493 SiP- Silicon monophosphide anion 1ΣC∞v
494 SiP+ Silicon monophosphide cation 3ΣC∞v
495 SiP+ Silicon monophosphide cation 1ΣC∞v
496 TiN Titanium mononitride 2ΣC∞v
497 N2 Nitrogen diatomic 1ΣgD∞h
498 N2 Nitrogen diatomic   
499 N2- nitrogen diatomic anion 2ΠgD∞h
500 N2+ diatomic nitrogen cation 2ΣgD∞h
501 PN Phosphorus mononitride 1ΣC∞v
502 PN- phosphorus nitride anion 2ΠC∞v
503 PN+ phosphorus nitride cation 2ΠC∞v
504 P2 Phosphorus diatomic 1ΣgD∞h
505 P2- phosphorus diatomic anion 2ΠgD∞h
506 P2+ phosphorus diatomic cation 2ΠUD∞h
507 AsN Arsenic mononitride 1ΣC∞v
508 AsP Arsenic monophosphide 1ΣC∞v
509 As2 Arsenic diatomic 1ΣgD∞h
510 HNB hydrogen nitrogen boron 2ΣC∞v
511 HNC hydrogen isocyanide 1ΣC∞v
512 HCN Hydrogen cyanide 1ΣC∞v
513 HCN- Hydrogen cyanide anion 2A'Cs
514 HCN+ hydrogen cyanide cation 2ΠC∞v
515 HNC+ hydrogen isocyanide cation   
516 HCP Phosphaethyne 1ΣC∞v
517 HCP+ Phosphaethyne cation   
518 NNH Dinitrogen monohydride 2A'Cs
519 NNH+ Dinitrogen monohydride cation 1ΣC∞v
520 HPO Hydrogen phosphorus oxide 1A'Cs
521 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
522 LiNH2 lithium amide   
523 HBNH Boranimine 1ΣC∞v
524 CNH2 Aminomethylidyne radical 2B2C2v
525 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
526 H2CN Dihydrogen cyanide radical 2B2C2v
527 H2CN+ hydrocyanonium cation 1A1C2v
528 HCNH methyleneazane 2A'CS cis
529 HCNH methyleneazane 2A'CS trans
530 HCNH+ N-protonated HCN 1ΣC∞v
531 H2NN Isodiazene   
532 N2H2 (E)-diazene 1AgC2h
533 N2H2 (Z)-Diazene 1A1C2v
534 N2H2+ trans-diazene cation 2AGC2h
535 CH2NH Methanimine 1A'Cs
536 CH2NH+ Methanimine cation   
537 CHNH2 aminomethylene   
538 CHNH2+ Aminocarbene cation   
539 CH2PH Phosphaethene 1A'Cs
540 BH2NH2 Boranamine   
541 CH2NH2+ methyleneamine cation 1A1C2v
542 N2H4 Hydrazine 1AC2
543 N2H4+ hydrazine cation 2AGC2h
544 P2H4 Diphosphine 1AC2
545 CH3NH2 methyl amine 1A'Cs
546 CH3NH2+ methyl amine cation 2A'Cs
547 CH3PH2 Methyl phosphine 1A'Cs
548 SiH3NH2 Silane, amino   
549 N2H5+ protonated hydrazine 1A'Cs
550 BH3PH3 borane phosphine   
551 BH3NH3 borane ammonia 1A1C3v
552 CH3NH3 methyl ammonium radical 2A1C3v
553 CH3NH3+ protonated methylamine 1A1C3v
554 CH3PH3+ methyl phosphine, protonated 1A1C3v
555 NH3NH3 Ammonia Dimer 1AgC2h
556 NH3NH3 Ammonia Dimer 1A'Cs
557 N2H7+ ammonia ammonium dimer   
558 LiO lithium oxide 2ΣC∞v
559 LiO- lithium oxide anion 1ΣC∞v
560 LiO- lithium oxide anion 3ΣC∞v
561 LiO+ lithium oxide cation 3ΣC∞v
562 LiO+ lithium oxide cation 1ΣC∞v
563 LiS Lithium monosulfide 2ΠC∞v
564 LiS+ Lithium sulfide cation 3ΣC∞v
565 NaO sodium monoxide 2ΣC∞v
566 NaO- sodium oxide anion 1ΣC∞v
567 NaO+ sodium oxide cation 3ΣC∞v
568 KO Potassium monoxide 2ΣC∞v
569 KO+ Potassium monoxide cation 3ΣC∞v
570 NaS Sodium sulfide 2ΠC∞v
571 CuO Copper Monoxide 2ΠC∞v
572 LiSe Lithium monoselenide   
573 BeO beryllium oxide 1ΣC∞v
574 BeO- Beryllium monoxide anion 2ΣC∞v
575 BeO+ Beryllium monoxide cation 2ΠC∞v
576 BeS beryllium sulfide 1ΣC∞v
577 MgO magnesium oxide 1Σ+C∞v
578 MgO- magnesium oxide anion 2ΣC∞v
579 MgO+ magnesium oxide cation 2ΠC∞v
580 CaO Calcium monoxide 1ΣC∞v
581 MgS magnesium sulfide 1ΣC∞v
582 MgS- magnesium sulfide anion 2ΣC∞v
583 MgS+ magnesium sulfide cation 2ΠC∞v
584 CaS Calcium sulfide 1ΣC∞v
585 ZnO zinc monoxide 1ΣC∞v
586 ZnS Zinc sulfide 1Σ+C∞v
587 ZnS Zinc sulfide 3ΠC∞v
588 BeS- Beryllium monosulfide anion 2ΣC∞v
589 BeS+ Beryllium monosulfide cation 2ΠC∞v
590 BO boron monoxide 2ΣC∞v
591 BO- boron monoxide anion 1ΣC∞v
592 AlO Aluminum monoxide 2ΣC∞v
593 AlO- Aluminum monoxide anion 1ΣC∞v
594 AlO+ aluminum monoxide cation 1ΣC∞v
595 BS boron sulfide 2ΣC∞v
596 BS- boron monosulfide anion 1ΣC∞v
597 BS+ boron monosulfide cation 1ΣC∞v
598 AlS Aluminum sulfide 2ΣC∞v
599 AlS- aluminum monosulfide anion 1ΣC∞v
600 AlS+ aluminum monosulfide cation 1ΣC∞v
601 ScO Scandium monoxide 2ΣC∞v
602 GaO Gallium monoxide 2ΣC∞v
603 GaS Gallium monosulfide   
604 BO+ boron monoxide cation 1ΣC∞v
605 CO Carbon monoxide 1ΣC∞v
606 CO Carbon monoxide 3ΠC∞v
607 CO- carbon monoxide anion 2ΠC∞v
608 CO+ carbon monoxide cation 2ΣC∞v
609 CS carbon monosulfide 1ΣC∞v
610 CS- carbon monosulfide anion 2ΠC∞v
611 CS+ carbon monosulfide cation 2ΣC∞v
612 SiO Silicon monoxide 1ΣC∞v
613 SiO- silicon monoxide anion 2ΠC∞v
614 SiO+ silicon monoxide cation 2ΣC∞v
615 SiS silicon monosulfide 1ΣC∞v
616 SiS- silicon monosulfide anion 2ΠC∞v
617 SiS+ silicon monosulfide cation 2ΣC∞v
618 TiO Titanium monoxide 3ΔC∞v
619 CSe Carbon monoselenide 1ΣC∞v
620 CSe- Carbon monoselenide anion 2ΠC∞v
621 CSe+ Carbon monoselenide cation 2ΣC∞v
622 GeO Germanium monoxide 1ΣC∞v
623 GeO+ Germanium monoxide cation 2ΣC∞v
624 GeS Germanium monosulfide 1ΣC∞v
625 SiSe Silicon Monoselenide   
626 SiSe+ Silicon Monoselenide cation   
627 GeSe Germanium monoselenide   
628 NO Nitric oxide 2ΠC∞v
629 NO- nitric oxide anion 3ΣC∞v
630 NO- nitric oxide anion 1ΔC∞v
631 NO+ nitric oxide cation 1ΣC∞v
632 NS Mononitrogen monosulfide 2ΠC∞v
633 NS- nitrogen sulfide anion 3ΣC∞v
634 NS- nitrogen sulfide anion 1ΣC∞v
635 NS+ nitrogen sulfide cation 1ΣC∞v
636 PO Phosphorus monoxide 2ΠC∞v
637 PO- phosphorus monoxide anion 3ΣC∞v
638 PO+ phosphorus monoxide cation 1ΣC∞v
639 PS phosphorus sulfide 2ΣC∞v
640 PS- phosphorus monosulfide anion 3ΣC∞v
641 PS- phosphorus monosulfide anion 1ΣC∞v
642 PS+ phosphorus monosulfide cation 1ΣC∞v
643 VO Vanadium monoxide 4Σ- 
644 AsO Arsenic monoxide 2ΠC∞v
645 NSe Nitrogen monoselenide 2ΠC∞v
646 AsS Arsenic monosulfide 2ΠC∞v
647 PSe Phosphorus monoselenide 2ΠC∞v
648 AsSe Arsenic monoselenide 2ΠC∞v
649 O2 Oxygen diatomic 3ΣgD∞h
650 O2 Oxygen diatomic 1ΔgD∞h
651 O2- oxygen diatomic anion 2ΠD∞h
652 O2-- dioxygen dianion   
653 O2+ diatomic oxygen cation 2ΠgD∞h
654 SO Sulfur monoxide 3ΣC∞v
655 SO Sulfur monoxide 1ΣC∞v
656 SO- sulfur monoxide anion 2ΠC∞v
657 SO+ sulfur monoxide cation 2ΠC∞v
658 S2 Sulfur diatomic 3ΣgD∞h
659 S2 Sulfur diatomic 1ΣD∞h
660 S2- sulfur diatomic anion 2ΠD∞h
661 S2+ sulfur diatomic cation 2ΠD∞h
662 SeO Selenium monoxide 3ΣC∞v
663 SeO Selenium monoxide 1?C∞v
664 SeO- selenium monoxide anion 2ΠC∞v
665 SeO+ selenium monoxide cation 2ΠC∞v
666 SeS Selenium monosulfide 3ΣC∞v
667 SeS- selenium monosulfide anion 2ΠC∞v
668 SeS+ selenium monosulfide cation 2ΠC∞v
669 Se2 Selenium diatomic 3ΣgD∞h
670 Se2 Selenium diatomic 1Σg+D∞h
671 Se2- selenium diatomic anion 2ΠD∞h
672 Se2+ selenium diatomic cation 2ΠgD∞h
673 LiOH lithium hydroxide 1ΣC∞v
674 NaOH sodium hydroxide 1ΣC∞v
675 KOH Potassium hydroxide 1ΣC∞v
676 BeOH beryllium monohydroxide 2A'Cs
677 BeOH beryllium monohydroxide 2ΣC∞v
678 MgOH magnesium hydroxide 2A'Cs
679 CaOH Calcium monohydroxide 2Σ+C∞v
680 HBO Boron hydride oxide 1ΣC∞v
681 HBS hydrogen boron sulfide 1ΣC∞v
682 COH Hydroxymethylidyne   
683 COH+ Carbon Monoxide, protonated 1ΣC∞v
684 HCO Formyl radical 2A'Cs
685 HCO- formyl anion 1A'Cs
686 HCO+ Formyl cation 1ΣC∞v
687 HCS Thioformyl radical 2A'Cs
688 HCS- Thioformyl anion 1A'Cs
689 HCS- Thioformyl anion 3A"Cs
690 HCS+ Thioformyl cation 1ΣC∞v
691 HNO Nitrosyl hydride 1A'Cs
692 HNO- Nitrosyl hydride anion 2A"Cs
693 HNO+ Nitrosyl hydride cation 2A'Cs
694 NOH Hydroxyimidogen 3A"Cs
695 NOH+ O-protonated nitric oxide 2A'Cs
696 HNS Sulfur imide 1A'Cs
697 HNS- Sulfur imide anion 2ACs
698 HO2 Hydroperoxy radical 2A"Cs
699 HO2- Hydroperoxy anion 1A'Cs
700 HO2+ Hydroperoxy cation 3A"Cs
701 HO2+ Hydroperoxy cation 3ΣC∞v
702 HO2+ Hydroperoxy cation 1A'Cs
703 HSO+ Sulfur Monoxide, S-protonated   
704 SOH Sulfur Hydroxide   
705 SOH+ Sulfur Monoxide, protonated   
706 HS2 Thiosulfeno radical 2A"Cs
707 H2CO Formaldehyde 1A1C2v
708 H2CO- formaldehyde anion 2A'Cs
709 H2CO- formaldehyde anion   
710 H2CO+ formaldehyde cation 2B2C2v
711 HOCH hydroxycarbene 1A'CS trans
712 HOCH hydroxycarbene 1A'CS cis
713 H2CS Thioformaldehyde 1A1C2v
714 H2CS- thioformaldehyde anion   
715 H2CS- thioformaldehyde anion   
716 H2CS+ thioformaldehyde cation 2B2C2v
717 H2CSe Selenoformaldehyde   
718 H2NO nitroxide 2B1C2v
719 H2NO nitroxide 2A'Cs
720 H2O2 Hydrogen peroxide 1AC2
721 H2O2 Hydrogen peroxide 1AgC2h
722 H2O2+ Hydrogen peroxide cation 2BgC2h
723 H2O2+ Hydrogen peroxide cation 2A1C2v
724 H2OO water oxide   
725 HOSH hydrogen thioperoxide   
726 H2S2 Disulfane 1AC2
727 H2S2+ hydrogen disulfide cation 2BgC2h
728 H2Se2 hydrogen diselenide   
729 CH2OH Hydroxymethyl radical 2AC1
730 CH2OH+ hydroxymethyl cation 1A'Cs
731 CH3O Methoxy radical 2A'C1
732 CH3O- methoxy anion 1A1C3v
733 CH3O+ Methoxy cation 3A1C3v
734 CH3S thiomethoxy 2A'C3v
735 H2CSH+ Thioformaldehyde, protonated 1A'Cs
736 NH2OH hydroxylamine 1A'Cs
737 NH2OH+ Hydroxylamine cation   
738 NH3O Ammonia Oxide 1A1C3v
739 H2POH Phosphinous acid 1A1'CS trans
740 H2POH Phosphinous acid 1A1'CS cis
741 H3PO Phosphine oxide 1A1C3v
742 NH2SH Thiohydroxylamine   
743 NH2SH Thiohydroxylamine   
744 NH3S sulfidoazane   
745 H3O2+ hydrogen peroxide, protonated 1A'Cs
746 CH3OH Methyl alcohol 1A'Cs
747 CH3OH- Methyl alcohol anion 2A'Cs
748 CH3OH- Methyl alcohol anion 2A'CS eclipsed
749 CH3OH+ Methyl alcohol cation 2A"Cs
750 CH3OH+ Methyl alcohol cation 2AC1
751 CH3SH Methanethiol 1A'Cs
752 CH3SH+ Methanethiol cation 2A"Cs
753 SiH3OH silanol   
754 CH3SeH Methane selenol 1A'Cs
755 NH2OH2+ protonated hydroxylamine   
756 NH3OH+ N-protonated hydroxylamine   
757 H2OH2O water dimer 1A'Cs
758 CH3OH2+ Methanol, protonated 1A'Cs
759 CH3SH2+ protonated methylsulfide 1A'Cs
760 H2ONH3 Water Ammonia Dimer 1A'C1
761 H5O2+ Dihydroxonium ion 1AC2
762 LiF lithium fluoride 1ΣC∞v
763 LiCl lithium chloride 1ΣC∞v
764 LiCl- lithium chloride anion 2ΣC∞v
765 LiCl+ lithium chloride cation 2ΠC∞v
766 NaF sodium fluoride 1ΣC∞v
767 NaF- sodium fluoride anion 2ΣC∞v
768 NaF+ sodium fluoride cation 2ΣC∞v
769 KF Potassium Fluoride 1ΣC∞v
770 NaCl Sodium Chloride 1ΣC∞v
771 NaCl- sodium chloride anion 2ΣC∞v
772 NaCl+ sodium chloride cation 2ΠC∞v
773 KCl Potassium Chloride 1ΣC∞v
774 CuF Copper monofluoride 1ΣC∞v
775 LiBr Lithium Bromide 1ΣC∞v
776 LiBr- lithium bromide anion 2ΣC∞v
777 LiBr+ lithium bromide cation 2ΠC∞v
778 CuCl Copper monochloride 1ΣC∞v
779 NaBr Sodium Bromide 1ΣC∞v
780 NaBr- sodium bromide anion 2ΣC∞v
781 NaBr+ sodium bromide cation 2ΠC∞v
782 KBr Potassium Bromide 1ΣC∞v
783 LiF- lithium fluoride anion 2ΣC∞v
784 LiF+ lithium fluoride cation 2ΠC∞v
785 BeF Beryllium monofluoride 2ΣC∞v
786 BeF- Beryllium monofluoride anion 1ΣC∞v
787 BeF+ Beryllium monofluoride cation 1ΣC∞v
788 BeCl beryllium monochloride 2ΣC∞v
789 MgF Magnesium monofluoride 2ΣC∞v
790 MgF- magnesium fluoride anion 1ΣC∞v
791 MgF+ magnesium fluoride cation 1ΣC∞v
792 CaF Calcium monofluoride 2ΣC∞v
793 MgCl magnesium monochloride 2ΣC∞v
794 MgCl- magnesium monochloride anion 1ΣC∞v
795 MgCl+ magnesium monochloride cation 1ΣC∞v
796 CaCl calcium monochloride 2ΣC∞v
797 TiCl Titanium Monochloride 4ΣC∞v
798 ZnF Zinc monofluoride 2ΣC∞v
799 ZnF- Zinc monofluoride anion 1ΣC∞v
800 ZnCl Zinc monochloride 2ΣC∞v
801 CaBr Calcium monobromide   
802 BeCl- beryllium monochloride anion 1ΣC∞v
803 BeCl+ beryllium monochloride cation 1ΣC∞v
804 BF Boron monofluoride 1ΣC∞v
805 BF- Boron monofluoride anion 2ΠC∞v
806 BF+ Boron monofluoride cation 2ΣC∞v
807 AlF Aluminum monofluoride 1Σ+C∞v
808 AlF- Aluminum monofluoride anion 2ΠC∞v
809 AlF+ Aluminum monofluoride cation 2ΣC∞v
810 BCl boron monochloride 1ΣC∞v
811 BCl- boron monochloride anion 2ΠC∞v
812 BCl+ boron monochloride cation 2ΣC∞v
813 AlCl Aluminum monochloride 1ΣC∞v
814 AlCl- aluminum monochloride anion 2ΠC∞v
815 AlCl+ aluminum monochloride cation 2ΣC∞v
816 ScF Scandium monofluoride 1ΣC∞v
817 ScF Scandium monofluoride 3ΔC∞v
818 BBr Boron monobromide 1ΣC∞v
819 GaF Gallium monofluoride 1ΣC∞v
820 GaF+ Gallium monofluoride cation 2ΣC∞v
821 AlBr Aluminum monobromide   
822 GaCl Gallium monochloride 1ΣGC∞v
823 GaCl+ Gallium monochloride cation 2ΣC∞v
824 GaBr Gallium monobromide   
825 CF Fluoromethylidyne 2ΠC∞v
826 CF- carbon monofluoride anion 3ΣC∞v
827 CF- carbon monofluoride anion 1ΣC∞v
828 CF+ carbon monofluoride cation 1ΣC∞v
829 CCl carbon monochloride 2ΠC∞v
830 CCl- carbon monochloride anion 3ΣC∞v
831 CCl+ carbon monochloride cation 1ΣC∞v
832 SiF silicon monofluoride 2ΠC∞v
833 SiF- silicon monofluoride anion 3ΣC∞v
834 SiF- silicon monofluoride anion 1ΣC∞v
835 SiF+ silicon monofluoride cation 1ΣC∞v
836 SiCl Clorosilylidyne 2ΠC∞v
837 SiCl- silicon monochloride anion 3ΣC∞v
838 SiCl+ silicon monochloride cation 1ΣC∞v
839 CBr Carbon monobromide 2ΠC∞v
840 GeF Germanium monofluoride 2ΠC∞v
841 GeF+ Germanium monofluoride cation 1ΣC∞v
842 GeCl Germanium monochloride 2ΠC∞v
843 GeCl+ Germanium monochloride cation   
844 SiBr Silicon monobromide 2ΠC∞v
845 SiBr+ Silicon monobromide cation   
846 NF nitrogen fluoride 3ΣC∞v
847 NF nitrogen fluoride 1ΣC∞v
848 NF- nitrogen monofluorine anion 2ΠC∞v
849 NF+ nitrogen monofluoirde cation 2ΠC∞v
850 NCl nitrogen monochloride 3ΣC∞v
851 NCl nitrogen monochloride 1ΣC∞v
852 NCl- nitrogen monochloride anion 2ΠC∞v
853 NCl+ nitrogen monochloride cation 2ΠC∞v
854 PF phosphorus monofluoride 3ΣC∞v
855 PF phosphorus monofluoride 1ΔC∞v
856 PF- phosphorus monofluoride anion 2ΠC∞v
857 PF+ phosphorus monofluoride cation 2ΠC∞v
858 PCl phosphorus chloride 3ΣC∞v
859 PCl phosphorus chloride 1ΣC∞v
860 PCl- phosphorus monochloride anion 2ΠC∞v
861 PCl+ phosphorus monochloride cation 2ΠC∞v
862 AsF Arsenic monofluoride 3ΣC∞v
863 AsF Arsenic monofluoride 1ΔC∞v
864 NBr nitrogen monobromide 3Σ-C∞v
865 AsCl Arsenic monochloride 3ΣC∞v
866 PBr Phosphorus monobromide   
867 FO Oxygen monofluoride 2ΠC∞v
868 FO- flourine oxide anion 1ΣC∞v
869 FO+ fluorine monoxide cation 3ΣC∞v
870 ClO Monochlorine monoxide 2ΠC∞v
871 ClO- chlorine monoxide anion 1ΣC∞v
872 ClO+ chlorine monoxide cation 3ΣC∞v
873 ClO+ chlorine monoxide cation 1ΣC∞v
874 SF Monosulfur monofluoride 2ΠC∞v
875 SF- sulfur monofluoride anion 1ΣC∞v
876 SF+ sulfur monofluoride cation 3ΣC∞v
877 SF+ sulfur monofluoride cation 1ΣC∞v
878 SCl sulfur monochloride 2ΠC∞v
879 SCl- sulfur monochloride anion 1ΣC∞v
880 SCl+ sulfur monochloride cation 3ΣgC∞v
881 SCl+ sulfur monochloride cation 1ΣC∞v
882 BrO Bromine monoxide 2ΠC∞v
883 BrO- Bromine monoxide anion 1ΣC∞v
884 BrO+ Bromine monoxide cation   
885 SeF Selenium monofluoride 2ΠC∞v
886 SBr Sulfur monobromide radical   
887 SBr+ Sulfur monobromide cation   
888 SeCl Selenium monochloride 2ΠC∞v
889 SeBr Selenium monobromide   
890 BrCl Bromine monochloride 1ΣC∞v
891 F2 Fluorine diatomic 1ΣgD∞h
892 F2- flourine diatomic anion 2ΣuD∞h
893 F2+ flourine diatomic cation 2ΠgD∞h
894 ClF Chlorine monofluoride 1Σ+C∞v
895 ClF- clorine monofluoride anion 2ΣC∞v
896 ClF+ clorine monofluoride cation 2ΠC∞v
897 Cl2 Chlorine diatomic 1ΣgD∞h
898 Cl2- chlorine diatomic anion 2ΣuD∞h
899 Cl2+ chlorine diatomic cation 2ΠgD∞h
900 BrF Bromine monofluoride 1ΣC∞v
901 BrF- bromine fluoride anion 2ΣC∞v
902 BrF+ bromine fluoride cation 2ΠC∞v
903 BrCl- bromine chloride anion 2ΣC∞v
904 BrCl+ bromine chloride cation 2ΠC∞v
905 Br2 Bromine diatomic 1ΣgD∞h
906 Br2- bromine diatomic anion 2ΣuD∞h
907 Br2+ bromine diatomic cation 2ΠgD∞h
908 HCF Fluoromethylene 1A'Cs
909 HCF Fluoromethylene 3A"Cs
910 HCCl Chloromethylene 1A'Cs
911 HCCl Chloromethylene 3A"Cs
912 HCCl Chloromethylene 3ΣC∞v
913 HSiF fluorosilylene   
914 HSiCl Chlorosilylene   
915 HSiBr monobromosilylene   
916 CHBr bromomethylene 1A'Cs
917 CHBr bromomethylene 3A"Cs
918 HOF Hypofluorous acid 1A'Cs
919 DOCl Hypochlorous acid-d 1A'Cs
920 HOCl hypochlorous acid 1A'Cs
921 HOCl+ hypochlorous acid cation   
922 HOBr Hypobromous acid 1A'Cs
923 HOBr+ Hypobromous acid cation 2A"Cs
924 F2H+ Fluorine, protonated 1A'Cs
925 FHF Hydrogen difluoride 2ΠD∞h
926 FHF- Hydrogen difluoride anion 1ΣgD∞h
927 ClFH+ Chlorine fluoride, F-protonated   
928 FClH+ Chlorine fluoride, Cl-protonated   
929 Cl2H+ Chlorine, protonated 1A'Cs
930 CH2Br bromomethyl radical 2A'Cs
931 CH2Br bromomethyl radical   
932 CH2F fluoromethyl radical 2ACs
933 CH2F+ fluoromethyl cation   
934 CH2Cl+ chloromethyl cation   
935 CH2Cl chloromethyl radical 2A'Cs
936 CH2Cl chloromethyl radical 2B1C2v
937 NH2F monofluoroamine 1A'Cs
938 NH2Cl chloramine 1A'Cs
939 H2F2 Hydrogen fluoride dimer 1AgCs
940 CH3F+ methyl fluoride cation   
941 CD3F methylfluoride-d3 1A1C3v
942 CH3F Methyl fluoride 1A1C3v
943 CD3Cl methyl chloride d3 1A1C3v
944 CH3Cl Methyl chloride 1A1C3v
945 CH3Cl+ Methyl chloride cation   
946 SiH3F monofluorosilane 1A1C3v
947 SiH3Cl chlorosilane 1A1C1
948 CH3Br methyl bromide 1A1C3v
949 GeH3F monofluorogermane   
950 GeH3Cl monochlorogermane   
951 SiH3Br bromosilane 1A1C3v
952 NH3Cl+ protonated monochloroammonia   
953 CH3ClH+ methyl chloride, protonated   
954 NH4Cl Ammonium chloride   
955 LiNe+ Lithium Neon cation   
956 Ne2 Neon diatomic 1ΣgD∞h
957 Ne2+ Neon diatomic cation 2ΣuD∞h
958 Ar2 Argon diatomic 1SgD∞h
959 Ar2+ Argon diatomic cation 2ΣuD∞h
960 Li3 Lithium trimer 2B2C2v
961 Li3+ Lithium trimer cation 1A1'D3h
962 C3 carbon trimer 1ΣgD∞h
963 C3 carbon trimer 1A1C2v
964 C3+ carbon trimer cation 2ΣuD∞h
965 SiC2 Silicon dicarbide   
966 C3H3 cyclopropenyl radical 2E"D3h
967 C3H3 cyclopropenyl radical 2A'Cs
968 C3H3 Propargyl radical 2B1Cs
969 C3H3- Propargyl anion 1A'Cs
970 C3H3+ cyclopropenyl cation 1A1D3h
971 C3H3+ Propargyl cation 1A1C2v
972 C3H4 cyclopropene 1A1C2v
973 CH2CCH2 allene 1A1D2d
974 CH3CCH propyne 1A'C3v
975 C3H5 Allyl radical 2A2C2v
976 C3H5 Allyl radical 2A"Cs
977 C3H5+ Allyl cation 1A1C2v
978 CH3CHCH 1-propenyl radical 2A'Cs
979 Zn(CH3)2 dimethyl zinc 1A1'D3h
980 C3H6 Cyclopropane 1A1'D3h
981 CH2CHCH3 Propene 1A'Cs
982 C3H7 n-Propyl radical 2A"C1
983 C3H7+ cyclopropane, protonated   
984 CH3CHCH3 Isopropyl radical 2AC2
985 CH3CHCH3+ Isopropyl cation 1AC2
986 C3H8 Propane 1A1C2v
987 SiH2(CH3)2 dimethylsilane 1A1C2v
988 Si3H8 trisilane   
989 LiCN lithium cyanide 1ΣC*V LiCN
990 LiCN lithium cyanide 1A'Cs
991 LiCN lithium cyanide 1ΣC*V LiNC
992 NaCN Sodium Cyanide 1ΣC∞v
993 NaCN Sodium Cyanide 1ACs
994 NaCN Sodium Cyanide 1ΣC∞v
995 KCN Potassium cyanide 1ΣC∞v
996 KCN Potassium cyanide 1ΣC∞v
997 KCN Potassium cyanide 1A'Cs
998 CuCN Copper cyanide 1ΣC∞v
999 CuCN Copper cyanide 3ΠCs
1000 ZnCN Zinc monocyanide 2ΣC∞v
1001 ZnNC Zinc isocyanide 2ΣC∞v
1002 AlCN Aluminum monocyanide   
1003 AlNC Aluminum isocyanide   
1004 CN2 3H-Diazirin-3-ylidene 1A1C2v
1005 CNN Diazocarbene   
1006 NCN Cyanoimidogen 3ΣgD∞h
1007 NCN Cyanoimidogen 1ΣgD∞h
1008 N3 azide radical 2ΠgD∞h
1009 N3- azide anion 1ΣGD∞h
1010 N3+ azide cation 3ΣgD∞h
1011 N3+ azide cation 3ΣC∞v
1012 HCCN cyanomethylene 3A"Cs
1013 HCCN cyanomethylene 3ΣC∞v
1014 HCCN cyanomethylene   
1015 HN3 hydrogen azide 1A'Cs
1016 HN3+ Hydrazoic acid cation   
1017 HNCNH diiminomethane 1AC2
1018 CH2N2 diazirine 1A1C2v
1019 CH2NN diazomethane 1A1C2v
1020 NH2CN cyanamide 1A'Cs
1021 NH2CN cyanamide 1A1C2v
1022 HNNNH+ 1,2-Triazadienium   
1023 NH2NN+ hydrazoic acid, protonated   
1024 CH3CN Acetonitrile 1A1C3v
1025 CH3CN- acetonitrile anion 2EC3v
1026 CH3CN- acetonitrile anion 2A'Cs
1027 CH3CN+ Acetonitrile cation 2EC3v
1028 CH3CN+ Acetonitrile cation 2A"Cs
1029 CH3NC methyl isocyanide 1A1C3v
1030 CHNCH2 2H-Azirine   
1031 CHNHCH 1H-Azirine   
1032 H2CCNH Ethenimine   
1033 H2CNCH methyleneaminomethylene   
1034 HCCNH2 Ethynamine   
1035 HCNCH2+ 2H-Azirine cation   
1036 HNCNH2+ diiminomethane, protonated 1A'Cs
1037 NCNH3+ Cyanamide, protonated 1A1C3v
1038 NH2CNH+ cyanamide, cn protonated   
1039 NH3CN+ cyanamide, amine protonated   
1040 CH2CHNH vinylazine 2A"CS cis
1041 CH2CHNH vinylazine 2A"CS trans
1042 CH3CHN methylmethaniminyl radical 2A'Cs
1043 NHCHNH2 aminomethanimine 1AC1
1044 C2H5N Aziridine 1A'C1
1045 CH2CHNH2 aminoethene 1AC1
1046 CH2NCH3 N-methylmethanimine 1A'Cs
1047 CH3CHNH ethanimine 1A'CS NH up
1048 CH3CHNH ethanimine 1A'CS NH down
1049 C2H5NH+ Protonated Aziridine 1A1C2v
1050 C2H6N+ aziridine, protonated 1A1C2v
1051 NH2CH2NH2 diaminomethane 1A1C2v
1052 NH2CH2NH2 diaminomethane 1AC2
1053 CH3CH2NH2 Ethylamine 1A'Cs
1054 CH3CH2NH2 Ethylamine   
1055 CH3NHCH3 Dimethylamine 1A'Cs
1056 CH3PHCH3 dimethylphosphine 1A'Cs
1057 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1058 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1059 Li2O dilithium oxide 1ΣgD∞h
1060 Li2O+ dilithium oxide cation 2ΠD∞h
1061 Li2S dilithium sulfide 1ΣGD∞h
1062 Li2S dilithium sulfide 1A1C2v
1063 Na2O disodium monoxide 1ΣgLinear
1064 Na2O disodium monoxide 1A1C2v
1065 Na2S Sodium sulfide   
1066 Na2S Sodium sulfide   
1067 LiO2 Lithium dioxide   
1068 NaO2 Sodium superoxide   
1069 CCO Dicarbon monoxide 3ΣC∞v
1070 CCO Dicarbon monoxide 1ΠC∞v
1071 CNO- fulminate 1ΣC∞v
1072 NCO isocyanato radical 2ΠC∞v
1073 NCO- cyanate 1ΣC∞v
1074 SCN thiocyanato radical 2ΠC∞v
1075 SCN- thiocyanide anion 1ΣC∞v
1076 BO2 Boron dioxide 2A'D∞h
1077 BO2- Boron dioxide anion 1ΣgD∞h
1078 BO2+ Boron dioxide cation 3ΣgD∞h
1079 BO2+ Boron dioxide cation 1ΠgD∞h
1080 N2O Nitrous oxide 1ΣC∞v
1081 N2O- Nitrous oxide anion 2A'Cs
1082 N2O+ Nitrous oxide cation 2ΠC∞v
1083 NNS Nitrogen sulfide 1ΣC∞v
1084 PPO Phosphorus oxide phosphide 1ΣC∞v
1085 CO2 Carbon dioxide 1ΣgD∞h
1086 CO2- Carbon dioxide anion 2A1C2v
1087 CO2- Carbon dioxide anion 2ΠuD∞h
1088 CO2+ Carbon dioxide cation 2ΠgD∞h
1089 CO2+ Carbon dioxide cation 2ΠC∞v
1090 OCS Carbonyl sulfide 1ΣC∞v
1091 OCS+ Carbonyl sulfide cation 2ΠC∞v
1092 SiO2 silicon dioxide 1ΣgD∞h
1093 CS2 Carbon disulfide 1ΣgD∞h
1094 CS2- Carbon disulfide anion 2A1C2v
1095 CS2+ Carbon disulfide cation 2ΠD∞h
1096 TiO2 Titanium dioxide 1A1C2v
1097 SiS2 Silicon disulfide 1ΣGD∞h
1098 GeO2 Germanium dioxide 1ΣgD∞h
1099 OCSe Carbonyl selenide 1ΣC∞v
1100 SCSe Carbon sulfide selenide   
1101 GeS2 Germanium disulfide 1ΣGD∞h
1102 CSe2 Carbon diselenide 1A1D∞h
1103 NO2 Nitrogen dioxide 2A1C2v
1104 NO2- Nitrogen dioxide anion 1A1C2v
1105 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1106 NSO sulfinyl amidogen   
1107 PO2 Phosphorus dioxide 2A1C2v
1108 PO2- Phosphorus dioxide anion 1A1C2v
1109 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1110 SNO Nitrogen oxide sulfide   
1111 AsO2 Aresenic dioxide 2A1C2v
1112 O3 Ozone 1A1Cs
1113 O3- Ozone anion 2B1C2v
1114 O3- Ozone anion  Cs
1115 O3+ Ozone cation 2A1C2v
1116 SO2 Sulfur dioxide 1A1C2v
1117 SO2- Sulfur dioxide anion 2B1C2v
1118 SO2+ Sulfur dioxide cation 2A1C2v
1119 SSO Disulfur monoxide 1A'Cs
1120 S3 Sulfur trimer 1A1C2v
1121 S3 Sulfur trimer   
1122 S3- Sulfur trimer anion 2B1C2v
1123 S3+ Sulfur trimer cation 2B2C2v
1124 SeO2 Selenium dioxide 1A1C2v
1125 SeO2+ Selenium dioxide cation 2A1C2v
1126 HCCO ketenyl radical 2ΠC∞v
1127 HCCO ketenyl radical 2A"Cs
1128 HCNO fulminic acid 1ΣC∞v
1129 HCNO fulminic acid 1A'Cs
1130 HNCO Isocyanic acid 1A'Cs
1131 HOCN cyanic acid 1A'Cs
1132 HNCS Isothiocyanic acid   
1133 HNCS Isothiocyanic acid   
1134 HSCN thiocyanic acid 1A'Cs
1135 HCO2- formate anion 1A1C2v
1136 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1137 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1138 HCOO formate neutral radical 2A'Cs
1139 HOCO Hydrocarboxyl radical 1A'cis
1140 HOCO Hydrocarboxyl radical 1A'trans
1141 HOCO+ Hydrocarboxyl cation 1A'Cs
1142 HNO2 Nitrous acid 1A'Cs
1143 HNO2+ nitrous acid cation 2A'Cs
1144 O3H+ protonated ozone 1A'Cs
1145 O3H+ protonated ozone   
1146 SO2H+ protonated sulfur dioxide 1A'Cs
1147 C2H2O Oxirene 1A1C2v
1148 CH2CO Ketene 1A1C2v
1149 CH2CO+ Ketene cation 2B1C2v
1150 HCCOH ethynol 1A'Cs
1151 CH2CS Thioketene   
1152 Be(OH)2 Beryllium hydroxide   
1153 Be(OH)2 Beryllium hydroxide   
1154 Be(OH)2 Beryllium hydroxide   
1155 Mg(OH)2 Magnesium dihydroxide 1AgC2h
1156 Mg(OH)2 Magnesium dihydroxide 1AC2
1157 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1158 NH2NO Nitrosamide 1AC1
1159 CH2O2 Dioxirane 1A1C2v
1160 H2COO Dioxymethyl radical 2A'Cs
1161 H2COO+ dioxymethyl cation 2A'Cs
1162 HCOOH Formic acid 1A'Cs
1163 HCOOH Formic acid   
1164 H2O3 Hydrogen trioxide 1AC2
1165 HSSSH trisulfane 1AC2
1166 HSSSH trisulfane 1A'Cs
1167 NaOCH3 Sodium methoxide 1A1C3v
1168 CH2BOH hydroxy(methylene)borane 1A'Cs
1169 BH3CO Borane carbonyl 1A1C3v
1170 CH3BO Borane, methyloxo- 1A1C3v
1171 CH2CHO Vinyloxy radical 2A"Cs
1172 CH2COH+ ketene, protonated   
1173 CH3CO Acetyl radical 2A'Cs
1174 CH3CO- Acetyl anion 1A'Cs
1175 CH3CO+ acetyl cation 1A1C3v
1176 CH2NOH formaldoxime 1A'Cs
1177 CH3NO nitrosomethane 1A'Cs
1178 CHONH2 formamide 1A'Planar
1179 CHONH2 formamide 1ANon-Planar
1180 CNOH3 1,2-oxaziridine 1AC1
1181 HOCHNH hydroxymethylimine 1A'CS H all up
1182 HOCHNH hydroxymethylimine 1A'CS OH down
1183 HOCHNH hydroxymethylimine 1A'CS CH up
1184 CHSNH2 thioformamide   
1185 NHCHSH Methanimidothioic acid   
1186 CH2OOH CH2OOH radical 2AC1
1187 CH3OO methylperoxy radical 2A"Cs
1188 CH3OO- methylperoxy anion 1A'Cs
1189 CH3OO+ methylperoxy cation 1A'Cs
1190 C2H4O Ethylene oxide 1A1C2v
1191 C2H4O+ ethylene oxide cation   
1192 CH2CHOH ethenol 1A'Cs
1193 CH3CHO Acetaldehyde 1A'Cs
1194 CH3CHO+ acetaldehyde cation   
1195 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1196 C2H4S Thiirane 1A1C2v
1197 CH2CHSH Ethenethiol   
1198 CH3CHS Thioacetaldehyde 1A'C1
1199 H2CONH2+ protonated formamide 1A'Cs
1200 NH2CHOH+ Formamide, O-protonated   
1201 CH2(OH)2 methanediol 1AC2
1202 CH3OOH Methyl peroxide 1AC1
1203 CH3SSH Hydrogen methyl disulfide   
1204 HSCH2SH Methanedithiol   
1205 H2OH2CO water formaldehyde dimer 1AC1
1206 C2H4OH+ ethylene oxide, protonated 1A'Cs
1207 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1208 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1209 CH3CH2O Ethoxy radical 2A'Cs
1210 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1211 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1212 CH3OCH2 methoxymethyl radical 2AC1
1213 NH2CH2OH aminomethanol   
1214 CH3CH2OH Ethanol 1A'Cs
1215 CH3OCH3 Dimethyl ether 1A1C2v
1216 CH3CH2SH ethanethiol 1A'Cs
1217 CH3CH2SH ethanethiol 1AC1
1218 CH3SCH3 Dimethyl sulfide 1A1C2v
1219 CH3SCH3+ dimethyl sulfide cation   
1220 CH3SeCH3 dimethylselenide 1A1C2v
1221 CH3OHH2O methanol water dimer 1A'C1
1222 H2OCH3OH water methanol dimer 1AC1
1223 CuF2 Copper difluoride 2ΠgD∞h
1224 CuF2 Copper difluoride   
1225 ZnF2 Zinc difluoride 1ΣGD∞h
1226 CNF iso cyanogen fluoride 1ΣC∞v
1227 FCN Cyanogen fluoride 1ΣC∞v
1228 ClCN chlorocyanogen 1ΣC∞v
1229 BrCN Cyanogen bromide 1ΣC∞v
1230 FBO Boron monofluoride monoxide   
1231 BeF2 Beryllium fluoride 1ΣgD∞h
1232 MgF2 Magnesium fluoride 1ΣgD∞h
1233 BeCl2 Beryllium chloride 1ΣgD∞h
1234 MgCl2 Magnesium dichloride 1ΣgC2v
1235 CaCl2 Calcium Chloride 1ΣgD∞h
1236 ZnCl2 Zinc dichloride 1ΣGD∞h
1237 BeBr2 Beryllium bromide   
1238 CaBr2 Calcium dibromide   
1239 CaF2 Calcium difluoride 1ΣgC2v
1240 FCO Carbonyl fluoride 2A'Cs
1241 FCO+ Carbonyl fluoride cation 1ΣC∞v
1242 ClCO carbonyl monochloride 2A'Cs
1243 ClCO carbonyl monochloride 2ΣC∞v
1244 BF2 Boron difluoride radical 2A1C2v
1245 FNO Nitrosyl fluoride 1A'Cs
1246 ClNO Nitrosyl chloride 1A'Cs
1247 FNS Thionitrosyl fluoride 1A'Cs
1248 FSN Thiazyl fluoride 1A'Cs
1249 OPCl Phosphorus oxychloride   
1250 BrNO Nitrosyl bromide 1A'Cs
1251 CF2 Difluoromethylene 1A1D∞h
1252 CF2 Difluoromethylene 3B1C2v
1253 CF2- Difluoromethylene anion 2B1C2v
1254 CF2+ Difluoromethylene cation 2A1C2v
1255 CFCl chlorofluoromethylene 1A'Cs
1256 SiF2 Silicon difluoride 1A1C2v
1257 SiF2 Silicon difluoride 3B1C2v
1258 SiF2+ Silicon difluoride cation 2A1C2v
1259 CCl2 dichloromethylene 1A1C2v
1260 CCl2- dichloromethylene anion 2B1C2v
1261 CCl2+ dichloromethylene cation 2A1C2v
1262 SiCl2 Dichlorosilylene 1A1C2v
1263 GeF2 Germanium difluoride 1A1C2v
1264 GeCl2 Germanium dichloride 1A1C2v
1265 CBr2 dibromomethylene 1A1C2v
1266 CBr2 dibromomethylene 3B1C2v
1267 FOO Dioxygen monofluoride radical 2A"Cs
1268 FOO+ Fluorine dioxide cation   
1269 ClOO chloroperoxy radical 2A"Cs
1270 ClOO+ chloroperoxy cation 1A'Cs
1271 OClO Chlorine dioxide 2B1D∞h
1272 OClO- Chlorine dioxide anion 1A'Cs
1273 OClO+ Chlorine dioxide cation 1A1C2v
1274 ClSO Sulfur chloride oxide 2A"Cs
1275 ClS2 Sulfur chloride 2A"Cs
1276 BrOO Bromine dioxide   
1277 OBrO Bromine dioxide radical 2B1C2v
1278 NF2 Difluoroamino radical 2B1C2v
1279 NF2+ Difluoroamino cation 1A1C2v
1280 PF2 Phosphorus difluoride   
1281 PF2+ Phosphorus difluoride cation   
1282 FClO chlorosyl fluoride 1A'Cs
1283 F2O Difluorine monoxide 1A1C2v
1284 ClOF Chlorine hypofluorite 1A'Cs
1285 SF2 sulfur difluoride 1A1C2v
1286 SF2- sulfur difluoride anion 2A'Cs
1287 SF2- sulfur difluoride anion 2ΠD∞h
1288 SF2+ sulfur difluoride cation 2B1C2v
1289 Cl2O Dichlorine monoxide 1A1C2v
1290 SCl2 Sulfur dichloride 1A1C2v
1291 SeF2 Selenium difluoride   
1292 BrOCl Bromine hypochlorite 1A'Cs
1293 SeCl2 Selenium Dichloride   
1294 SBr2 Sulfur dibromide   
1295 SeBr2 Selenium dibromide   
1296 BrOBr Bromine oxide 1A1C2v
1297 F3- trifluoride anion 1ΣgD∞h
1298 F3- trifluoride anion 1ΣC∞v
1299 Cl3- trichloride anion 1ΣgD∞h
1300 Br3- tribromide anion   
1301 SFCl Sulfur chloride fluoride   
1302 HCCF Fluoroacetylene 1ΣC∞v
1303 HCCF+ fluoroacetylene cation 2ΠC∞v
1304 HCCCl Chloroacetylene 1ΣC∞v
1305 HCCBr bromoacetylene 1ΣC∞v
1306 HFCO formyl fluoride 1A'Cs
1307 HFCO+ formyl fluoride cation 2A'Cs
1308 COHCl Formyl chloride 1A'Cs
1309 COHBr Formyl bromide 1A'Cs
1310 BHF2 Difluoroborane 1A1C2v
1311 BHCl2 Borane, dichloro- 1A1C2v
1312 CHCl2 dichloromethyl radical 2B1C2v
1313 CHCl2 dichloromethyl radical 2A'Cs
1314 CHF2 difluoromethyl radical 2ACs
1315 CHF2+ difluoromethyl cation   
1316 CHFCl Chlorofluoromethyl radical   
1317 CHFCl+ Chlorofluoromethyl cation   
1318 CHCl2+ dichloromethyl cation   
1319 CHBr2 dibromomethyl radical   
1320 HOClO Chlorous acid 1AC1
1321 HOClO Chlorous acid 1A'Cs
1322 NHF2 difluoramine   
1323 NHCl2 dichloroamine   
1324 CH2F2 Methane, difluoro- 1A1C2v
1325 CH2FCl fluorochloromethane 1A'Cs
1326 SiH2F2 difluorosilane   
1327 CH2Cl2 Methylene chloride 1A1C2v
1328 CH2BrF Methane, bromofluoro- 1A'Cs
1329 CH2BrCl Methane, bromochloro- 1A'Cs
1330 CH2Br2 dibromomethane 1A1C2v
1331 SiH2Cl2 dichlorosilane 1A1C2v
1332 CH3MgBr Methyl Magnesium Bromide   
1333 CH2CHF Ethene, fluoro- 1A'Cs
1334 CH2CHF+ fluoroethene cation 2A"Cs
1335 C2H3Cl Ethene, chloro- 1A'Cs
1336 C2H3Br vinyl bromide 1A'Cs
1337 CH2FOH fluoromethanol   
1338 CH3OCl methyl hypochlorite 1A'Cs
1339 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1340 CHClCH3 1-chloroethyl radical 2AC1
1341 C2H5F fluoroethane 1A'Cs
1342 CH3CH2Cl Ethyl chloride 1A'Cs
1343 C2H5Br Ethyl bromide 1A'Cs
1344 KrF2 Krypton difluoride 1ΣGD∞h
1345 B4H10 Tetraborane(10) 1A1C2v
1346 C4 Carbon tetramer 3ΣgD∞h
1347 C4 Carbon tetramer   
1348 C4+ Carbon tetramer cation 2ΠgD∞h
1349 C4H2 Diacetylene 1ΣgD∞h
1350 C4H2+ diacetlyene cation 2ΠgD∞h
1351 C2H3CCH 1-Buten-3-yne 1A'C1
1352 C4H4 cyclobutadiene 1AgD2h
1353 C4H4 cyclobutadiene 1A1gD4h
1354 C4H4 Tetrahedrane   
1355 H2CCCCH2 Butatriene 1AgD2h
1356 C4H6 1-Methylcyclopropene 1AC1
1357 C4H6 Cyclobutene 1A1C2v
1358 C4H6 Methylenecyclopropane 1A1C2v
1359 CH2CCHCH3 1,2-Butadiene 1A'C1
1360 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1361 CH2CHCHCH2 1,3-Butadiene 1AC2
1362 CH3CCCH3 2-Butyne 1A1'D3h
1363 CHCCH2CH3 1-Butyne 1A'Cs
1364 CH3CHCHCH2 methylallyl radical 2A"Cs
1365 C4H8 methylcyclopropane 1A'Cs
1366 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1367 CH2CHCH2CH3 1-Butene 1AC1
1368 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1369 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1370 Al(CH3)3 trimethyl aluminum 1A'C3h
1371 C(CH3)3 Tert-butyl radical 2A"C3v
1372 CH2CH(CH3)2 Isobutyl radical 2A'C1
1373 CH3CHCH2CH3 2-Butyl radical 1AC1
1374 CH3CH(CH3)CH3 Isobutane 1A1C3v
1375 CH3CH2CH2CH3 Butane 1AgAnti
1376 CH3CH2CH2CH3 Butane 1AGauche
1377 SiH(CH3)3 trimethylsilane 1A1C3v
1378 Li3N trilithium nitride 1A'D3h
1379 Li3N trilithium nitride 1A1C3v
1380 C2N2 Cyanogen 1ΣgD∞h
1381 C2N2+ Cyanogen cation 2ΠgD∞h
1382 P4 Phosphorus tetramer 1A1Td
1383 As4 Arsenic tetramer 1A1Td
1384 HCCCN Cyanoacetylene 1ΣC∞v
1385 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1386 H2CNCN cyanamide, methylene   
1387 HNCCNH Ethenediimine   
1388 C3H3N acrylonitrile 1A'Cs
1389 C3H3N+ acrylonitrile cation 2A"Cs
1390 CH3N3 methyl azide 1A'Cs
1391 NH2CCNH2 Diaminoacetylene 1AC2
1392 NH2CH2CN Aminoacetonitrile 1A'Cs
1393 CH3NHN2+ methyl azide, protonated 1AC1
1394 C2H5CN ethyl cyanide 1A'Cs
1395 CH5N3 Guanidine 1AC1
1396 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1397 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1398 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1AC2
1399 H2NCHCHNH2 diaminoethylene   
1400 CH6N3+ guanidinium 1A1'D3h
1401 CH6N3+ guanidinium 1A1D3
1402 C3H7N Cyclopropylamine 1A'C1
1403 CH7N3 triaminomethane   
1404 C4H8 cyclobutane 1A1D2d
1405 C2H8N2 Ethylenediamine 1AgC2h
1406 CH3NHNHCH3 dimethyl hydrazine 1AC2
1407 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1408 N(CH3)3 Trimethylamine 1A1C3v
1409 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1410 P(CH3)3 trimethylphosphine 1A1C3v
1411 N(SiH3)3 trisilylamine   
1412 As(CH3)3 trimethyl arsine 1A1C3v
1413 (CH3)3NH+ protonated trimethyl amine   
1414 C3H7NH3+ n-propylamine, protonated 1A'Cs
1415 Na2O2 disodium dioxide   
1416 K2O2 dipotassium dioxide   
1417 C3O Tricarbon monoxide 1ΣC∞v
1418 B2O2 Diboron dioxide 1ΣgD∞h
1419 ONNO NO dimer 1Agtrans C2H
1420 ONNO NO dimer 1A1cis C2V
1421 S2N2 Disulfur dinitride 1AGD2h
1422 CO3 Carbon trioxide 1A1C2v
1423 CO3-- carbonate 1A1'D3h
1424 CS3-- Carbonotrithioate   
1425 NO3 Nitrogen trioxide 2A1'all bonds equal
1426 NO3 Nitrogen trioxide 2B2one long, two short
1427 NO3- nitrate anion 1A1'D3h
1428 NO3+ nitrogen trioxide cation 1A1C2v
1429 NO3+ nitrogen trioxide cation 1A1'D3h
1430 SO3 Sulfur trioxide 1A1'D3h
1431 SO3- Sulfur trioxide anion 2A1pyramidal
1432 SO3- Sulfur trioxide anion 2A2"planar
1433 SO3-- Sulfate dianion   
1434 SO3+ Sulfur trioxide cation 2A2'D3h
1435 SeO3 selenium trioxide 1A1'D3h
1436 SeO3 selenium trioxide 1A1C2v
1437 S4 Sulfur tetramer   
1438 S4 Sulfur tetramer   
1439 S4 Sulfur tetramer   
1440 HCO3- bicarbonate anion 1A'Cs
1441 HCO3- bicarbonate anion   
1442 HNO3 Nitric acid 1A'Cs
1443 HSO3 Hydroxysulfonyl radical 2AC1
1444 NH2NO2 nitramide 1A'Cs
1445 C3H2O Propadienal   
1446 C3H2O Propadienal   
1447 C2H2O2 Ethanedial 1AgC2h
1448 C2H2O2+ Ethanedial cation 2AGC2h
1449 H2CO3 Carbonic acid 1A1C2v
1450 H2NO3+ Nitric Acid, Protonated 1A1C2v
1451 H2SO3 Sulfurous acid 1A'Cs
1452 H2SO3 Sulfurous acid 1A'Cs
1453 C2H3NO Nitrosoethylene   
1454 CH3NCO methylisocyante   
1455 HOCH2CN cyanomethanol   
1456 CH3COO- acetate anion 1A'eclipsed
1457 CH3NO2 Methane, nitro- 1A'Cs
1458 CH3ONO Methyl nitrite 1A'C1
1459 NH2COOH Carbamic acid 1A'Cs
1460 NH2COOH Carbamic acid 1AC1
1461 H3BO3 Boric acid 1A'C3h
1462 H3AlO3 Aluminum hydroxide   
1463 H3CO3+ carbonic acid, protonated 1A'C3h
1464 C3H4O 2-Propyn-1-ol 1A'Cs
1465 C3H4O allenol 1A'Cs
1466 C3H4O Cyclopropanone 1A1C2v
1467 C3H4O Methylketene 1A'Cs
1468 CH2CHCHO Acrolein 1A'Cs
1469 CH2CHCHO Acrolein   
1470 NH2CONH2 Urea 1AC2
1471 NH2CONH2 Urea 1A'Cs
1472 NH2CONH2 Urea 1A1C2v
1473 NH2CONH2+ Urea cation 2A2C2
1474 NH2CSNH2 Thiourea 1AC2
1475 C2H4O2 1,3-dioxetane 1AgD2h
1476 CH3COOH Acetic acid 1A'Cs
1477 CH3OCHO methyl formate 1A'Cs
1478 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1479 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1480 NH3COOH+ protonated Carbamic acid 1A'Cs
1481 H2OHCOOH Water formic acid dimer 1 1AC1
1482 H2OHCOOH Water formic acid dimer 2 1AC1
1483 HCOOHH2O Formic acid water dimer 1AC1
1484 HOCH2OOH hydroxy methyl peroxide 1AC1
1485 CH3COCH2 Acetonyl radical 2A"Cs
1486 CH2C(OH)NH2 1-amino vinyl alchohol   
1487 CH3C(OH)=NH Ethaninidic acid   
1488 CH3CHNOH Acetaldoxime 1A'CS trans
1489 CH3CHNOH Acetaldoxime 1A'CS cis
1490 CH3CONH2 Acetamide 1A'C1
1491 HCONHCH3 N-methylformamide 1A'CS cis
1492 HCONHCH3 N-methylformamide 1A'CS trans
1493 CH3CSNH2 Ethanethioamide   
1494 CH5N2O+ urea, N-protonated 1A'Cs
1495 H2NCOHNH2+ urea, protonated 1A'Cs
1496 C2H5OO ethylperoxy radical 2A'Cs
1497 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1498 C3H5OH Cyclopropanol 1AC1
1499 C3H6O 2-Propen-1-ol 1AC1
1500 C3H6O 2-Propen-1-ol 1A'Cs
1501 C3H6O Acetone enol 1A'Cs
1502 C3H6O Oxetane 1A1C2v
1503 C3H6O Oxetane 1A'Cs
1504 C3H6O Propylene oxide 1AC1
1505 CH3CH2CHO Propanal 1A'Cs
1506 CH3COCH3 Acetone 1A1C2v
1507 CH3COCH3 Acetone 1AC2
1508 CH3COCH3 Acetone 3A"Cs
1509 CH3COCH3- acetone anion 2A'Cs
1510 C3H6S Thietane 1A'Cs
1511 C3H6S Thiirane, methyl- 1AC1
1512 CH3CSCH3 Thioacetone 1A1C2v
1513 C2H6O2 1,2-Ethanediol 1AgC2h
1514 CH3OOCH3 dimethylperoxide 1AgC2h
1515 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1516 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1517 CH3SSCH3 Disulfide, dimethyl 1AC2
1518 HOCH2CH2NH2 monoethanolamine 1A'Cs
1519 HOCH2CH2NH2 monoethanolamine 1AC1 OH out
1520 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1521 C3H7OH 1-Propanol 1A'Cs
1522 C3H7OH 1-Propanol   
1523 CH3CHOHCH3 Isopropyl alcohol 1AC1
1524 CH3OC2H5 Ethane, methoxy- 1A'Cs
1525 C3H7SH 1-Propanethiol 1A'Cs
1526 CH3CHSHCH3 2-Propanethiol 1A'Cs
1527 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1528 H2OCH3OCH3 water dimethylether dimer 1AC1
1529 Li2F2 Lithium fluoride dimer   
1530 Na2Cl2 Disodium dichloride 1AgC2h
1531 C2F2 difluoroacetylene 1ΣgD∞h
1532 C2Cl2 dichloroacetylene 1ΣgC2h
1533 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1534 FNO2 Nitryl fluoride 1A1C2v
1535 FONO Nitrosyl hypofluorite 1A'CS cis
1536 ClNO2 Nitryl chloride 1A1C2v
1537 ClONO chlorine nitrite 1A'CS cis
1538 BrONO Bromine nitrite 1A'CS trans
1539 BrONO Bromine nitrite 1A'CS cis
1540 N2F2 (Z)-Difluorodiazene 1A1C2v
1541 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1542 CF2O Carbonic difluoride 1A1C2v
1543 CF2O+ Carbonic difluoride cation   
1544 COFCl Carbonic chloride fluoride 1A'Cs
1545 CCl2O Phosgene 1A1C2v
1546 Cl2CS Thiophosgene 1A1C2v
1547 COBr2 Carbonic dibromide 1A1C2v
1548 BF3 Borane, trifluoro- 1A'D3h
1549 BF3- Borane, trifluoro- anion 2A1D3h
1550 BF3- Borane, trifluoro- anion 2A1C3v
1551 BF3+ boron trifluoride cation 2A2'D3h
1552 BF3+ boron trifluoride cation 2B2C2v
1553 BF3+ boron trifluoride cation   
1554 AlF3 Aluminum trifluoride 1A1'D3h
1555 BClF2 Chlorodifluoroborane   
1556 AlF2Cl Aluminum chloride difluoride 1A1C2v
1557 ScF3 Scandium trifluoride 1A1'D3h
1558 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1559 BCl3 Borane, trichloro- 1A1'D3h
1560 BCl3+ Boron Trichloride cation   
1561 GaF3 Gallium trifluoride 1A1'D3h
1562 AlCl3 Aluminum trichloride 1A1'D3h
1563 GaCl3 Gallium trichloride 1A1'D3h
1564 BBr3 Boron tribromide 1A1'D3h
1565 ClO3- chlorate anion 1A1C3v
1566 CF3 Trifluoromethyl radical 2A1C3v
1567 CF3- Trifluoromethyl anion 1A1C3v
1568 CF3+ Trifluoromethyl cation 1A1'D3h
1569 CF2Cl difluorochloromethyl radical   
1570 SiF3 Silicon trifluoride radical 2A1C3v
1571 SiF3+ Silicon trifluoride cation 1A1'D3h
1572 CFCl2 dichlorofluoromethyl radical   
1573 CCl3 Trichloromethyl radical 2A1C3
1574 CCl3- Trichloromethyl anion 1A1C3v
1575 CCl3+ Trichloromethyl cation 1A1'D3h
1576 SiCl3 trichlorosilyl radical 2A1C3v
1577 SiCl3+ trichlorosilyl cation 1A1'D3h
1578 CBr3 tribromomethyl radical   
1579 FOOF Perfluoroperoxide 1AC2
1580 ClO2F Chloryl fluoride 1A'Cs
1581 F2SO Thionyl Fluoride 1A'Cs
1582 ClOOCl Dichlorine dioxide 1AC2
1583 FSSF Difluorodisulfane 1AC2
1584 S2F2 Thio-thionyl fluoride 1A'Cs
1585 SOCl2 thionyl chloride 1A'Cs
1586 SSCl2 Thiothionyl chloride   
1587 SeOCl2 selenium oxychloride 1A'Cs
1588 NF3 Nitrogen trifluoride 1A1C3v
1589 NF3- Nitrogen trifluoride anion 2A1C3v
1590 NF3- Nitrogen trifluoride anion 2ACs
1591 NF3+ Nitrogen trifluoride cation 2A1C3v
1592 PF3 Phosphorus trifluoride 1A1C3v
1593 NCl3 nitrogen trichloride 1A1C3v
1594 AsF3 Arsenic trifluoride 1A1C3v
1595 PCl3 Phosphorus trichloride 1A1C3v
1596 AsCl3 Arsenous trichloride 1A1C3v
1597 NBr3 Nitrogen Tribromide 1A1C3v
1598 PBr3 Phosphorus tribromide 1A1C3v
1599 ClSSCl Disulfur dichloride 1AC2
1600 SF3 Sulfur trifluoride 2A'Cs
1601 ClF3 Chlorine trifluoride 1A1'D3h
1602 ClF3 Chlorine trifluoride 1A1C2v
1603 BrF3 Bromine trifluoride 1A1C2v
1604 HClO3 Chloric Acid 1A'Cs
1605 HClO3 Chloric Acid 1AC1
1606 CHF3 Methane, trifluoro- 1A1C3v
1607 CHF2Cl difluorochloromethane 1A'Cs
1608 SiHF3 trifluorosilane   
1609 CHFCl2 fluorodichloromethane 1A'Cs
1610 CDCl3 trichloromethane-d 1A1C3v
1611 CHCl3 Chloroform 1A1C3v
1612 CHBrF2 Methane, bromodifluoro- 1A'Cs
1613 SiHCl3 Trichlorosilane 1A1C3v
1614 CHFClBr fluorochlorobromomethane 1AC1
1615 CHBrCl2 Methane, bromodichloro- 1A'Cs
1616 CHBr2F dibromofluoromethane   
1617 CHClBr2 Methane, dibromochloro- 1A'Cs
1618 CHBr3 bromoform 1A1C3v
1619 NF3H+ protonated nitrogen trifluoride 1A1C3v
1620 AsF3H+ Arsenic trifluoride, protonated   
1621 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1622 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1623 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1624 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1625 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1626 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1627 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1628 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1629 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1630 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1631 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1632 CH3COF Acetyl fluoride 1A'NULL
1633 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1634 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1635 CH3COCl Acetyl Chloride 1A'Cs
1636 C2H4F2 1,2-difluoroethane 1AgC2H anti
1637 C2H4F2 1,2-difluoroethane 1AC2 gauche
1638 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1639 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1640 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1641 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1642 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1643 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1644 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1645 CH2BrCH2Cl 1-bromo-2-chloroethane   
1646 CH2BrCH2Cl 1-bromo-2-chloroethane   
1647 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1648 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1649 CH2CHCH2F Allyl Fluoride   
1650 CH2CHCH2F Allyl Fluoride   
1651 CH3CHCHF trans-1-Fluoro-1-propene   
1652 C3H5Cl 1-Propene, 3-chloro- 1AC1
1653 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1654 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1655 CH2FCH2OH 2-fluoroethanol   
1656 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1657 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1658 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1659 CH2FCH2CH3 1-Fluoropropane   
1660 CH3CHFCH3 2-Fluoropropane 1A'Cs
1661 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1662 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1663 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1664 CH3CH2CH2Br n-propyl bromide 1A'Cs
1665 CH3CHBrCH3 i-propyl bromide 1A'Cs
1666 B5H9 pentaborane9   
1667 C5H4 pentatetraene   
1668 C5H5 cyclopentadienyl radical 2B1C2v
1669 C5H5- cylopentadienyl anion 1A1'D5h
1670 C5H6 1,3-Cyclopentadiene 1A1C2v
1671 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1672 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1673 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1674 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1675 C5H6 Cyclopropylacetylene 1A'C1
1676 C5H6 Propellane 1A1D3h
1677 C5H7 1,3-pentadienyl radical 2B1C2v
1678 C5H7 cyclopentenyl radical 2A2C2v
1679 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1680 C5H8 1,2-Pentadiene 1A'C1
1681 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1682 C5H8 1,3-Pentadiene, (E)- 1A'C1
1683 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1684 C5H8 1,4-Pentadiene 1AC2
1685 C5H8 1-pentyne 1A'Cs
1686 C5H8 2,3-Pentadiene 1AC1
1687 C5H8 Bicyclo[1.1.1]pentane   
1688 C5H8 Cyclobutane, methylene- 1A'Cs
1689 C5H8 Cyclopentene 1A'Cs
1690 C5H8 Ethenylcyclopropane 1A'Cs
1691 C5H10 1-Butene, 2-methyl- 1AC1
1692 C5H10 2-Butene, 2-methyl- 1A'Cs
1693 C5H10 2-Pentene, (E)- 1A'Cs
1694 C5H10 2-Pentene, (Z)- 1AC1
1695 C5H10 Cyclopentane 1AC1
1696 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1697 CH2CHCH2CH2CH3 1-pentene 1AC1
1698 CH2CHCH2CH2CH3 1-pentene 1AC1
1699 C5H11 2-Methylbut-2-yl radical 1AC1
1700 C5H12 Butane, 2-methyl- 1AC1
1701 C5H12 Pentane 1A1C2v
1702 C5H12 Propane, 2,2-dimethyl- 1A1Td
1703 Si(CH3)4 tetramethylsilane 1A1Td
1704 N2O3 Dinitrogen trioxide 1A'Cs
1705 C3H2N2 Malononitrile 1A1Cs
1706 CH2N4 1H-Tetrazole 1A'Cs
1707 C3H3N2 imidazolyl radical 2B1C2v
1708 C3H3N2- imidizolyl anion 1A1C2v
1709 C4H4N pyrrolide radical 2A2C2v
1710 C4H4N- pyrrolide anion 1A1C2v
1711 C3H4N2 1H-Imidazole 1A'Cs
1712 C3H4N2 1H-Pyrazole 1A'Cs
1713 C3H4N2 2H-Imidazole 1A1C2v
1714 C3H4N2 4H-Imidazole 1A'Cs
1715 C4H5N (E)-2-Butenenitrile 1A'Cs
1716 C4H5N (Z)-2-Butenenitrile 1A'Cs
1717 C4H5N 2H-pyrrole 1A'Cs
1718 C4H5N 3H-pyrrole 1A'Cs
1719 C4H5N Cyclopropanecarbonitrile 1A'Cs
1720 C4H5N Pyrrole 1A1C2v
1721 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1722 C4H6N+ pyrrole, beta-protonated 1A'Cs
1723 C4H6N+ pyrrole, protonated 1A1C2v
1724 C3H6N2 3-Aminopropionitrile 1A'Cs
1725 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1726 CH3CH2CH2CN Butanenitrile 1A'Cs
1727 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1728 C5H8 Spiropentane 1A1D2d
1729 C4H9N Cyclobutylamine 1A'Cs
1730 C4H9N Pyrrolidine 1A'Cs
1731 C3H10N2 1,2-Diaminopropane 1AC1
1732 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1733 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1734 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1735 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1736 NH(C2H5)2 diethylamine 1A'Cs
1737 NC4H12+ tetramethyl ammonium cation 1A1Td
1738 C3O2 Carbon suboxide 1ΣGD∞h
1739 C3O2+ Carbon suboxide cation 2ΠUD∞h
1740 B2O3 diboron trioxide   
1741 B2O3 diboron trioxide   
1742 MgCO3 Magnesium Carbonate 1A1C2v
1743 BeCO3 Beryllium Carbonate 1A1C2v
1744 CaCO3 Calcium Carbonate 1A1C2v
1745 ONONO Nitrosyl nitrite 1A1C2v
1746 PO4--- phosphate 1A1Td
1747 SO4-- sulfate 1A1Td
1748 HOONO2 peroxy nitric acid 1AC1
1749 HSO4- bisulfate anion 1A'Cs
1750 C3H2O2 Propiolic acid 1A'Cs
1751 CHOCOOH oxo acetic acid 1A'Cs
1752 CHOOCHO diformyl ether   
1753 H2SO4 Sulfuric acid 1AC1
1754 H2SeO4 Selenic acid 1AC2
1755 C3H3NO Isoxazole 1A'Cs
1756 C3H3NO Oxazole 1A'Cs
1757 C3H3NS Thiazole   
1758 CH3C(O)OO acetyl peroxy radical 1A'Cs
1759 CH3NO3 Methyl nitrate 1A'Cs
1760 H3PO4 Phosphoric Acid 1AC3
1761 C4H4O Furan 1A1C2
1762 C4H4O+ Furan cation 1A1C2
1763 CH3COCCH 3-butyn-2-one 1A'Cs
1764 C4H4S Thiophene 1A1C2v
1765 C4H4Se selenophene   
1766 C3H4O2 β–Propiolactone 1A'Cs
1767 C3H4O2 2-Propenoic acid 1A'Cs
1768 C3H4O2 Methyl glyoxal 1A'Cs
1769 C3H4O2 propanedial 1AC1
1770 C3H4O2 propenalol 1A'Cs
1771 HOCHCCHOH allenediol 1AC2
1772 C2H4O3 1,2,3-trioxolane 1A'Cs
1773 C2H4O3 trioxolane124 1AC2
1774 HOCH2COOH Hydroxyacetic acid 1ACs
1775 CH2CHCONH2 Acrylamide 1ACs
1776 CH3OCH2CN Methoxyacetonitrile 1AC1
1777 CH5N3S Hydrazinecarbothioamide 1AC1
1778 H2NCH2COOH Glycine 1A'Cs
1779 CH3SO2NH2 methanesulfonamide 1A'Cs
1780 C4H6O cis-2-butenal 1ACs
1781 C4H6O Cyclobutanone 1A1C2v
1782 C4H6O Furan, 2,3-dihydro- 1AC1
1783 C4H6O Furan, 2,5-dihydro- 1A1Cs
1784 CH2CHOCHCH2 Vinyl ether 1A1C2v
1785 CH2CHOCHCH2 Vinyl ether 1AC1
1786 CHOCHCHCH3 2-Butenal 1A'Cs
1787 C4H6S Thiophene, 2,3-dihydro- 1AC1
1788 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1789 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1790 CH2CHSCHCH2 Divinyl sulfide   
1791 C2H6N2O Urea, methyl- 1AC1
1792 C3H6O2 1,3-Dioxolane 1AC2
1793 CH3CH2COOH Propanoic Acid 1A'Cs
1794 CH3COOCH3 methyl acetate 1A'Cs
1795 HCOOC2H5 Ethyl formate 1A'Cs
1796 C2H6O2S Dimethyl sulfone 1A1C2v
1797 CH3SSSCH3 dimethyl trisulfide 1AC2
1798 C3H7NO dimethylformamide 1A'Cs
1799 C3H7NO dimethylformamide 1AC1
1800 C3H7NO dimethylformamide 1A'CS methyls geared
1801 C3H7NO Propanamide 1A'C1
1802 C2H3OC2H5 Ethene, ethoxy- 1AC1
1803 C4H8O Cyclobutanol 1A'C1
1804 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1805 CH3COCH2CH3 2-Butanone 1A'Cs
1806 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1807 CHOCH2CH2CH3 Butanal 1A'Cs
1808 C4H8S Thiophene, tetrahydro- 1AC1
1809 C3H8O2 1,3-Propanediol 1A1C1
1810 C3H8O2 1,3-Propanediol 1AC1
1811 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1812 C3H8O2 Methane, dimethoxy- 1AC2
1813 C3H8O2 Methane, dimethoxy- 1A1C2v
1814 C3H8O2 Propylene glycol 1AC1
1815 C3H8S2 1,3-Propanedithiol 1A1C1
1816 C4H10O 1-Butanol 1A'Cs
1817 C4H10O 1-Butanol 1AC1
1818 C4H10O 1-Propanol, 2-methyl- 1AC1
1819 C4H10O 2-Butanol, (.+/-.)- 1AC1
1820 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1821 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1822 C4H10O Ethoxy ethane 1A1C2v
1823 C4H10O Methyl propyl ether 1AC1
1824 C4H10O Propane, 2-methoxy- 1A'Cs
1825 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1826 C2H5SC2H5 Diethyl sulfide 1A1C2v
1827 C4H9SH 1-Butanethiol   
1828 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1829 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1830 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1831 FNO3 Fluorine nitrate 1A'Cs
1832 ClONO2 Chlorine nitrate 1A'Cs
1833 BrONO2 Bromine nitrate 1A'Cs
1834 TiCl4 Titanium tetrachloride 1A1Td
1835 ClO4- perchlorate anion 1A1Td
1836 BF4- tetrafluoroboron anion 1A1Td
1837 ClFO3 Perchloryl fluoride 1A1Cs
1838 SO2F2 Sulfuryl fluoride 1A1C2v
1839 SO2Cl2 Sulfuryl chloride 1A1C2v
1840 F3NO Nitrogen trifluoride oxide 1A1C3v
1841 F3PO Phosphoryl fluoride 1A1C3v
1842 Cl3PO Phosphoryl chloride 1A1C3v
1843 CF4 Carbon tetrafluoride 1A1Td
1844 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1845 SiF4 Silicon tetrafluoride 1A1Td
1846 CF2Cl2 difluorodichloromethane 1A1C2v
1847 TiF4 Titanium tetrafluoride 1A1Td
1848 CFCl3 Trichloromonofluoromethane 1A1C3v
1849 CF3Br Bromotrifluoromethane 1A1C3v
1850 GeF4 Germanium tetrafluoride 1A1Td
1851 CCl4 Carbon tetrachloride 1A1Td
1852 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1853 SiCl4 Silane, tetrachloro- 1A1Td
1854 CBrCl2F bromodichlorofluoromethane   
1855 CBrCl3 Methane, bromotrichloro- 1A1C3v
1856 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1857 GeCl4 Germanium Tetrachloride 1A1Td
1858 CBr2ClF dibromochlorofluoromethane   
1859 CBr2Cl2 dibromodichloromethane 1A1C2v
1860 CFBr3 fluorotribromomethane 1A1C3v
1861 CBr3Cl tribromochloromethane 1A1C3v
1862 CBr4 Carbon tetrabromide 1A1Td
1863 SiBr4 Silicon tetrabromide 1A1Td
1864 GeBr4 Germanium tetrabromide   
1865 ClOF3 Chlorine trifluoride oxide 1A'Cs
1866 SF4 Sulfur tetrafluoride 1A1C2v
1867 SeF4 Selenium tetrafluoride   
1868 SCl4 Sulfur tetrachloride   
1869 C2HF3 Trifluoroethylene 1A'Cs
1870 C2HF3+ Trifluoroethylene cation 2A"Cs
1871 CHClCCl2 Trichloroethylene 1A'Cs
1872 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1873 HClO4 perchloric acid 1ACs
1874 HSO3F Fluorosulfonic acid 1AC1
1875 CF3OH trifluoromethanol 1A'Cs
1876 CH2ClCCCl 1,3-dichloropropyne   
1877 CHCl2CCH 3,3-dichloropropyne   
1878 CHCl2CHO dichloroacetaldehyde 1AC1
1879 CHCl2CHO dichloroacetaldehyde   
1880 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1881 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1882 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1883 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1884 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1885 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1886 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1887 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1888 SiCl3CH3 methyltrichlorosilane 1A1C3v
1889 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1890 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1891 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1892 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1893 CH2FCH2CH2F 1,3-difluoropropane   
1894 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1895 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1896 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1897 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1898 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1899 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1900 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1901 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1902 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1903 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1904 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1905 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1906 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1907 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1908 C2H2N2O Furazan   
1909 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1910 NH3BF3 Amminetrifluoroboron 1A1C3v
1911 C6H2 hexatriyne 1ΣgD∞h
1912 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1913 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1914 C6H4 Benzyne 1A1C2v
1915 C6H5 phenyl 2A1C2v
1916 C6H5- phenyl anion 1A1C2v
1917 C6H6 Prismane   
1918 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1919 C6H6 2,4-Hexadiyne 1A1'D3h
1920 C6H6 Benzene 1A1gD6h
1921 C6H6 Benzvalene 1A1C2v
1922 C6H6 Dewar Benzene   
1923 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1924 C6H6 Trimethylenecycopropane 1A'D3h
1925 C6H7+ benzene, protonated 1A1C2v
1926 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1927 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1928 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1929 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1930 C6H8 1,4-Cyclohexadiene 1AgC2v
1931 C6H8 3-Methylenecyclopentene 1AC1
1932 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1933 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1934 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1935 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1936 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1937 C6H10 1,4-Hexadiene, (E)- 1AC1
1938 C6H10 1,4-Hexadiene, (Z)- 1AC1
1939 C6H10 1,5-Hexadiene 1AgC2
1940 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1941 C6H10 1-Hexyne 1A'Cs
1942 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1943 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1944 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1945 C6H10 2-Hexyne 1A'C1
1946 C6H10 3-Hexyne 1A1C2v
1947 C6H10 3-Hexyne 1AC2
1948 C6H10 cyclohexene 1AC2
1949 C6H10 Cyclopentene, 1-methyl- 1AC1
1950 C6H10 Cyclopentene, 3-methyl- 1AC1
1951 C6H10 Cyclopentene, 4-methyl- 1AC1
1952 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1953 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1954 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1955 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1956 C6H12 (E)-2-Hexene 1A'Cs
1957 C6H12 (E)-2-Hexene 1AC1
1958 C6H12 (E)-2-Hexene 1A'Cs
1959 C6H12 (E)-3-methylpent-2-ene 1AC1
1960 C6H12 (E)-hex-3-ene 1AGCi
1961 C6H12 (Z)-3-methylpent-2-ene 1AC1
1962 C6H12 (Z)-hex-2-ene 1AC1
1963 C6H12 (Z)-hex-2-ene 1AC1
1964 C6H12 (Z)-hex-3-ene 1AC2
1965 C6H12 2,3-dimethylbut-1-ene 1A'C2
1966 C6H12 3-methylenepentane 1AC1
1967 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1968 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1969 C6H12 Cyclohexane 1A1gChair
1970 C6H12 Cyclohexane 1Atwist boat
1971 C6H12 Cyclopentane, methyl- 1AC1
1972 C6H12 Ethylcyclobutane 1AC1
1973 C6H12 hex-1-ene 1A'Cs
1974 C6H14 Butane, 2,2-dimethyl- 1A'C1
1975 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1976 C6H14 Hexane 1AgC2h
1977 C6H14 Pentane, 2-methyl- 1AC1
1978 C6H14 Pentane, 3-methyl- 1A'Cs
1979 C4N2 2-Butynedinitrile 1ΣgD∞h
1980 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1981 C4H2N2 Fumaronitrile 1AgC2h
1982 C2H2N4 sym-tetrazine 1AgD2h
1983 C3H3N3 1,3,5-Triazine 1A1'D3h
1984 CH3N5 5-Aminotetrazole 1AC1
1985 C4H4N2 1,3-Diazine 1A1C2v
1986 C4H4N2 Pyrazine 1AgD2h
1987 C4H4N2 Pyridazine 1A1C2v
1988 C4H4N2 Succinonitrile 1AgC2h
1989 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1990 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1991 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1992 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1993 C5H5N Pyridine 1A1C2v
1994 B3N3H6 borazine 1A1'D3h
1995 C6H6 Fulvene 1A1C2v
1996 C5H6N+ Pyridinium 1A1C2v
1997 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1998 C5H7N (E)-2-Pentenenitrile 1A'Cs
1999 C5H7N (E)-3-Pentenenitrile 1AC1
2000 C5H7N (Z)-2-Pentenenitrile 1AC1
2001 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
2002 C5H7N Cyclobutanecarbonitrile 1A'Cs
2003 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
2004 C5H9N Butanenitrile, 2-methyl- 1AC1
2005 C5H9N Pentanenitrile 1A'Cs
2006 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
2007 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
2008 C5H11N Cyclopentanamine 1A'Cs
2009 C5H11N Piperidine 1A'NH equatorial
2010 C5H11N Piperidine 1A'NH axial
2011 C4H12N2 1,2-Butanediamine 1AC1
2012 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
2013 Na2CO3 Sodium Carbonate 1A1C2v
2014 C2O4-- oxalate anion 1AgD2h
2015 C2O4-- oxalate anion 1A1D2d
2016 MgSO4 Magnesium Sulfate 1A1C2v
2017 N2O4 Dinitrogen tetroxide 1AgD2d
2018 C3H2O3 vinylene carbonate   
2019 C2H2O4 Oxalic Acid 1AgC2h
2020 C2H3NO3 Oxamic acid 1A'H out
2021 C2H3NO3 Oxamic acid 1A'H in
2022 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
2023 C2H4N2O2 Oxalamide 1AgC2h
2024 C2H4N2S2 Ethanedithioamide 1AGC2h
2025 C2H4N2S2 Ethanedithioamide 1AC2
2026 C2H4CO3 Ethylene carbonate 1A1C2v
2027 C2H4CO3 Ethylene carbonate 1AC2
2028 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
2029 C3H4S3 1,3-Dithiolane-2-thione 1AC1
2030 C2H4O4 Formic acid dimer 1AGC2h
2031 C4H5NO 3-Methylisoxazole 1AC1
2032 C4H5NO Isoxazole, 5-methyl- 1AC1
2033 C4H5NS 4-Methylthiazole 1AC1
2034 C2H5NO3 Nitric acid, ethyl ester 1A'C1
2035 C5H6O 2H-Pyran   
2036 C5H6O 2-methylfuran 1AC1
2037 C5H6O 2-methylfuran 1A'Cs
2038 C5H6O 3-Methylfuran 1A'Cs
2039 C5H6O Pentadienal   
2040 C5H6S Thiophene, 2-methyl- 1A'Cs
2041 C5H6S Thiophene, 3-methyl- 1A'Cs
2042 C4H6O2 γ–Butyrolactone 1AC1
2043 C4H6O2 2,3-Butanedione 1AgC2h
2044 C4H6O2 2,3-Butanedione 1AC2
2045 C4H6O2 2,3-Butanedione 1AgCi
2046 C4H6O2 2-Propenoic acid, methyl ester 1AC1
2047 C4H6O2 Crotonic Acid 1A'Cs
2048 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
2049 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
2050 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
2051 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
2052 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
2053 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
2054 C4H6OS Vinyl sulfoxide 1A'Cs
2055 CH6N4S Carbonothioic dihydrazide 1AC2
2056 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
2057 C2H6N2O2 Dimethylnitroamine 1AC1
2058 C3H6O3 1,3,5-Trioxane 1A1C1
2059 C3H6S3 1,3,5-Trithiane 1A1C3v
2060 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2061 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2062 C4H7NO 2-Pyrrolidinone 1AC1
2063 C4H7NO Ethoxyacetonitrile 1A'Cs
2064 C4H7NO Methacrylamide 1AC1
2065 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2066 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
2067 C3H7ONO Propyl nitrite 1A'Cs
2068 C3H7ONO Propyl nitrite 1AC1
2069 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2070 CH3CH(NH2)COOH Alanine 1AC1
2071 CH3NHCH2COOH Sarcosine 1AC1
2072 NH2CH2CH2COOH β–alanine 1AC1
2073 NH2COOC2H5 Urethane 1AC1
2074 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2075 C5H8O Cyclopentanone 1AC2
2076 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2077 C5H8O Methyl cyclopropyl ketone 1A'Cs
2078 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2079 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2080 NH2CONHC2H5 Urea, ethyl- 1AC1
2081 C4H8O2 1,3-Dioxane 1A'Cs
2082 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2083 C4H8O2 1,4-Dioxane 1AgC2h
2084 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2085 C4H8O2 Ethyl acetate 1A'Cs
2086 C4H8OS s-Ethyl thioacetate 1AC1
2087 C3H8O3 1,2,3-Propanetriol 1AC1
2088 C3H8O2S (Methylsulfonyl)ethane 1AC1
2089 C4H9NO Butanamide 1AC1
2090 C4H9NO Propanamide, 2-methyl- 1AC1
2091 C5H10O 2-Butanone, 3-methyl- 1AC1
2092 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2093 C5H10O 2-methylbutyraldehyde 1AC1
2094 C5H10O 2-Pentanone 1A'Cs
2095 C5H10O 2-Pentanone 1AC1
2096 C5H10O 3-Pentanone 1A1C2v
2097 C5H10O Cyclopentanol 1AC1
2098 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2099 C5H10O Pentanal 1A'C1
2100 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2101 C5H10S 3-Ethylthio-1-propene 1A'C1
2102 C5H10S Cyclopentanethiol 1AC1
2103 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2104 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2105 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2106 C4H10O2 1,3-Butanediol 1AC1
2107 C4H10O2 1,4-Butanediol 1AgC2h
2108 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2109 C4H10OS Diethyl sulfoxide 1AC1
2110 C4H10S2 1,4-Butanedithiol 1AgC2h
2111 C4H11NO Diethylhydroxylamine 1A'Cs
2112 C5H12O 1-Butanol, 2-methyl- 1AC1
2113 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2114 C5H12O 1-Pentanol 1A'Cs
2115 C5H12O 2-Butanol, 3-methyl- 1AC1
2116 C5H12O 2-Pentanol 1AC1
2117 C5H12O 3-Pentanol 1AC1
2118 C5H12O Butane, 1-methoxy- 1A'Cs
2119 C5H12O Propane, 1-ethoxy- 1A'Cs
2120 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2121 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2122 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2123 C5H12S 1-Pentanethiol 1A'C1
2124 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2125 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2126 C5H12S Butane, 1-(methylthio)- 1A'Cs
2127 C5H12S Ethyl propyl sulfide 1A'Cs
2128 C5H12S Propane, 2-(ethylthio)- 1A'C1
2129 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2130 C4F2 difluorobutadiyne   
2131 ClCOClCO Oxalyl chloride 1AGC2h
2132 CF3CN Acetonitrile, trifluoro- 1A1C3v
2133 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
2134 B2F4 Diboron tetrafluoride 1AGD2h
2135 B2F4 Diboron tetrafluoride 1A1D2d
2136 B2F4 Diboron tetrafluoride 1AD2
2137 B2Cl4 Diboron tetrachloride 1A1D2
2138 C2F4 Tetrafluoroethylene 1AgD2h
2139 C2F4+ Tetrafluoroethylene cation 2B3uD2h
2140 C2ClF3 Ethene, chlorotrifluoro-   
2141 CF2CCl2 difluorodichloroethylene 1A1C2v
2142 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2143 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2144 C2Cl4 Tetrachloroethylene 1AgD2h
2145 C2Br4 tetrabromoethene   
2146 CF3OF Trifluoromethylhypofluorite 1A'Cs
2147 SiF5- silicon pentafluoride anion   
2148 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2149 PF5 Phosphorus pentafluoride 1A1'D3h
2150 AsF5 Arsenic pentafluoride 1A1'D3h
2151 PCl5 Phosphorus pentachloride 1A1'C4v
2152 SF5 Sulfur pentafluoride 2A1C4v
2153 SF5+ pentafluoro sulfur cation 1A1'D3h
2154 BrF5 bromine pentafluoride 1A1C4v
2155 ClF5 chlorinepentafluoride 1A1C4v
2156 CF3CHO trifluoroacetaldehyde 1A'Cs
2157 CCl3CHO trichloroacetaldehyde 1A'Cs
2158 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2159 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2160 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2161 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2162 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2163 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2164 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2165 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2166 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2167 CF3COOH trifluoroacetic acid 1A'Cs
2168 C4H3ClO Furan, 2-chloro 1A'Cs
2169 C4H3ClO Furan,3-chloro 1A'Cs
2170 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2171 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2172 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2173 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2174 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2175 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2176 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2177 C5H11Cl Pentane, 1-chloro- 1A'Cs
2178 C4H8O2 Butanoic acid 1AC1
2179 C6H5CH2 benzyl radical 2B1Cs
2180 C7H7 cycloheptatrienyl radical 2A2C2v
2181 C7H7+ cycloheptatrienyl cation 1A1'D7h
2182 C6H5CH3 toluene 1A'Cs
2183 C7H8 Norbornadiene 1A1C2v
2184 C7H12 Norbornane 1A1C2v
2185 C7H14 cycloheptane 1AC2
2186 C7H16 2-methylhexane 1AC1
2187 C7H16 3-methylhexane 1AC1
2188 C7H16 heptane 1A1C2v
2189 CH(CN)3 tricyanomethane   
2190 HN=C=C(CN)2 Dicyanoketenimine   
2191 C6H7N 2-Methylpyridine 1A'Cs
2192 C6H5NH2 aniline 1A'Cs
2193 C6H13N cyclohexanamine 1AC1
2194 C6H15N triethylamine 1AC3
2195 N2O5 Dinitrogen pentoxide 1A'Cs
2196 N2O5 Dinitrogen pentoxide  C2
2197 C4H2O3 Maleic Anhydride 1A1C2v
2198 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2199 C5H4O2 furfural 1A'OCCO cis
2200 C5H4O2 furfural 1A'OCCO trans
2201 C6H5O phenoxy radical 2B1C2v
2202 C5H5NO 2(1H)-Pyridinone 1A'Cs
2203 C5H5NO 2(3H)-Pyridinone 1ACs
2204 C5H5NO 2(5H)-Pyridinone 1A'Cs
2205 C5H5NO 2-Pyridinol 1A'Cs
2206 C5H5NO 3(2H)-Pyridinone 1A'Cs
2207 C5H5NO 3(4H)-Pyridinone 1A'C1
2208 C5H5NO 3(6H)-Pyridinone 1A'Cs
2209 C5H5NO 3-Pyridinol 1A'Cs
2210 C5H5NO 4(1H)-Pryidinone 1A'Cs
2211 C5H5NO 4(3H)-Pryidinone 1A'Cs
2212 C5H5NO 4-Pyridinol 1A'Cs
2213 C6H5OH phenol 1A'Cs
2214 C6H6O 2,4-Cyclohexadienone 1ACs
2215 C6H6O 2,5-Cyclohexadienone 1A1C2v
2216 HO2CCHNH2CH2OH Serine 1AC1
2217 C5H8O2 Acetylacetone 1AC2
2218 C7H10 Norbornene   
2219 C6H10O cyclohexanone 1A'Cs
2220 C6H12O Oxepane   
2221 C3H7OC3H7 di-n-propyl ether 1A1C2v
2222 C3H7OC3H7 di-n-propyl ether 1AC2
2223 F2CCCF2 tetrafluoroallene   
2224 CF3COO- trifluoro acetate anion 1A'Cs
2225 CF3COF trifluoroacetyl fluoride 1A'Cs
2226 CF3COCl trifluoroacetyl chloride 1A'Cs
2227 PF6 Hexafluorophosphate neutral 2B2C2v
2228 PF6- Hexafluorophosphate ion 1A1GOh
2229 SF6 Sulfur Hexafluoride 1A1GOh
2230 SeF6 Selenium hexafluoride 1A1GOh
2231 SF5Cl sulfur chloropentafluoride 1A1C4v
2232 CF3CHF2 pentafluoroethane 1A'Cs
2233 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2234 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2235 C6H5F Fluorobenzene 1A1C2v
2236 C6H5Cl chlorobenzene 1A1C2v
2237 C6H5Br bromobenzene 1A1C2v
2238 C8H6 Calicene 1A1C2v
2239 C6H5CCH phenylacetylene 1A1C2v
2240 C8H6 benzocyclobutadiene 1A1C2v
2241 C8H6 Pentalene 1AgC2h
2242 C6H5CHCH2 Styrene 1A'Cs
2243 C8H8 cubane 1A1GOh
2244 C8H8 cyclooctatetraene 1A1D2d
2245 C6H5CH2CH3 Ethylbenzene 1A'Cs
2246 CH3C6H4CH3 meta-xylene 1A'Cs
2247 CH3C6H4CH3 paraxylene 1AgC2h
2248 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2249 C8H14 Bicyclo[2.2.2]octane 1A1D3
2250 C8H16 cyclooctane 1A1D4d
2251 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2252 C8H18 Octane 1AGC2h
2253 C6H5CN phenyl cyanide 1A1C2v
2254 C6H12N2 Triethylenediamine 1A1'D3h
2255 C6H12N2 Triethylenediamine 1A1D3
2256 S4N4 Tetrasulfur tetranitride   
2257 S8 Octasulfur 1A1D4d
2258 C6H4O2 parabenzoquinone 1AgD2h
2259 C4H4N2O2 Uracil 1A'Cs
2260 C6H5CHO benzaldehyde 1A'Cs
2261 C6H5OCH3 Anisole 1A'Cs
2262 C5H9NO2 Proline 1AC1
2263 C6H12O2 Methyl pivalate 1AC1
2264 C6H12O2 Hexanoic acid 1A1Cs
2265 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2266 C4F4 tetrafluorcyclobutadiene 1AGC2h
2267 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2268 CF3CF2Cl pentafluorochloroethane 1A'Cs
2269 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2270 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2271 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2272 C2F6 hexafluoroethane 1A1gD3d
2273 C2Cl6 hexachloroethane 1A1gD3d
2274 C6H4F2 orthodifluorobenzene 1A1C2v
2275 C6H4F2 1,4-difluorobenzene 1AgD2h
2276 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2277 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2278 C6H4Cl2 1,4-dichlorobenzene   
2279 C6H5NO nitrosobenzene 1A'Cs
2280 C9H8 Indene 1A'Cs
2281 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2282 C9H12 n-propyl benzene 1A'Cs
2283 C9H20 Nonane 1A1C2v
2284 C(CN)4 tetracyanomethane 1A1Td
2285 C5H4N4 purine 1ACs
2286 C8H7N Indole 1A'Cs
2287 C3H3N3O3 cyanuric acid 1A1'D3h
2288 C6H5NO2 Nitrobenzene 1A1C2v
2289 C6H5COOH benzoic acid 1A'Cs
2290 CH3COC6H5 acetophenone 1AC1
2291 CH3COC6H5 acetophenone 1A'Cs
2292 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2293 C3F6 hexafluoropropene   
2294 C6H3F3 Benzene trifluoride 123 1A1C2v
2295 C8H18O 1-Octanol   
2296 C10H8 Azulene 1A1C2v
2297 C10H8 naphthalene 1AgD2h
2298 C10H10 bullvalene   
2299 C10H16 adamantane 1A1Td
2300 C6N4 Tetracyanoethylene 1AGD2h
2301 C6N4- tetracyanoethylene anion 2B2GD2h
2302 C10H22 Decane 1AGC2h
2303 C4F6 perfluorobutadiene 1AgC2h
2304 C4F6 perfluorobutadiene 1AC2
2305 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2306 C3F8 perfluoropropane 1A1C2v
2307 Fe(CO)5 Iron pentacarbonyl 1A1C4v
2308 Fe(CO)5 Iron pentacarbonyl 1A1'D3h
2309 Fe(C5H5)2 ferrocene 1A1'D5h
2310 Fe(C5H5)2 ferrocene 1A1gD5d
2311 B12H12-- Dodecahydrododecaborate(2-)   
2312 C12H8 Acenaphthylene 1A1C2v
2313 C12H8 biphenylene 1AgD2h
2314 C12H10 biphenyl 1AD2
2315 C12H10 Heptalene 1AC2
2316 C6H12O6 Inositol 1A1GD3d
2317 C6F6 hexafluorobenzene 1A1GD6h
2318 S2F10 disulphur decafluoride   
2319 C13H10 Fluorene   
2320 C14H10 Anthracene 1AgD2h
2321 C14H10 Phenanthrene 1A1C2v
2322 C14H14 Bibenzyl 1AC2
2323 C12H10N2 azobenzene 1AGC2h
2324 C6H5COC6H5 benzophenone 1AC2
2325 C16H10 Pyrene 1AgD2h
2326 C19H16 Triphenylmethane 1AC3
2327 C24H12 Coronene 1A1GD6h
2328 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 Sn Tin atom sn  
2 Sn+ Tin cation sn+  
3 SnH4 Stannane snh4  
4 Sb Antimony atom sb  
5 SbH Antimony monohydride sbh  
6 SbH3 Stibine sbh3  
7 Cr Chromium atom cr  
8 Te Tellurium atom te  
9 Te+ Tellurium atom cation te+  
10 TeH Telluryl radical teh  
11 H2Te Hydrogen Telluride h2te  
12 Mn Manganese atom mn  
13 I Iodine atom iodine  
14 I- Iodine atom anion iodine-  
15 I+ Iodine atom cation iodine+  
16 HI Hydrogen iodide hi  
17 HI+ Hydrogen iodide cation hi+  
18 H2I+ Iodonium h2i+  
19 Xe Xenon atom xe  
20 XeH+ Xenon, protonated xeh+  
21 Co Cobalt atom cobalt  
22 Ni Nickel atom ni  
23 SbN Antimony nitride sbn  
24 TeO Tellurium monoxide teo  
25 Te2 Tellurium diatomic te2  
26 LiI Lithium Iodide lii  
27 NaI Sodium Iodide nai  
28 KI Potassium Iodide ki  
29 ZnF+ Zinc monofluoride cation znf+  
30 AlI Aluminum monoiodide ali  
31 SbF Antimony monofluoride sbf  
32 SbCl Antimony monochloride sbcl  
33 IO Iodine monoxide io  
34 IF Iodine monofluoride if  
35 ICl Iodine monochloride icl  
36 IBr Iodine monobromide ibr  
37 I2 Iodine diatomic i2  
38 I2+ Iodine diatomic cation i2+  
39 HOI Hypoiodous acid hoi  
40 CH3I methyl iodide ch3i  
41 SiH3I Silyl Iodide sih3i  
42 HCNN diazomethyl radical hcnn  
43 NH2BHNH2 diaminoborane nh2bhnh2  
44 NH2CH2NH3+ diaminoethane, protonated pdam  
45 SCTe Carbon sulfide Telluride scte  
46 TeO2 Tellurium Dioxide teo2  
47 CS2H+ Carbon disulfide, protonated cs2h+  
48 HNNO nitrosoazane hnno  
49 NH3CHO+ Formamide, N-Protonated nh3cho+  
50 ICN Cyanogen iodide icn  
51 INO Nitrosyl iodide ino  
52 I3- triiodide i3-  
53 CH2FI fluoroiodomethane ch2fi  
54 CH2ClI chloroiodomethane ch2cli  
55 CH2BrI bromoiodomethane ch2bri  
56 CH2I2 Diiodomethane ch2i2  
57 C2H3I Vinyl iodide c2h3i  
58 CH3SiFH2 fluoromethylsilane ch3sifh2  
59 C2H5I Ethyl iodide c2h5i  
60 XeF2 Xenon difluoride xef2  
61 B(CH3)3 trimethylborane bme3  
62 C3H7N Azetidine azet  
63 Li2O2 dilithium dioxide li2o2  
64 TeO3 Tellurium trioxide teo3  
65 C2H2CO cyclopropenone c2h2co  
66 HCCCHO 2-propynal hcccho  
67 H2CS3 thiocarbonic acid h2cs3  
68 CH3COHCH3+ acetone, protonated acetoneh+  
69 Na2F2 Sodium Fluoride Dimer na2f2  
70 AlBr3 Aluminum Bromide albr3  
71 ClO3 Chlorine trioxide clo3  
72 BrO3- Bromate anion bro3-  
73 SbF3 Antimony Trifluoride sbf3  
74 SbCl3 Antimony Trichloride sbcl3  
75 AsBr3 Arsenic tribromide asbr3  
76 NI3 Nitrogen triiodide ni3  
77 PI3 Phosphorus triiodide pi3  
78 IF3 iodone trifluoride if3  
79 CHF2I difluoroiodomethane chf2i  
80 CHFClI fluorochloroiodomethane chfcli  
81 CHCl2I dichloroiodomethane chcl2i  
82 CHI3 Iodoform chi3  
83 C2H2Br2 1,1-dibromoethene c2h2br2  
84 CH2FCHO Fluoroacetaldehyde ch2fcho  
85 CH2CFCH3 2-fluoropropene 2fpro  
86 C3H9O+ trimethyl oxonium cation c3h9o+  
87 CH3CCCH2CH3 2-Pentyne 2pentyne  
88 C2H3N3 1H-1,2,4-Triazole c288880  
89 CH2CHCH2CN Allylcyanide ch2chch2cn  
90 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
91 C4H8O Furan, tetrahydro- thf  
92 C4H10O+ 1-Butanol cation butanol1+  
93 CCl4+ Carbon tetrachloride cation ccl4+  
94 CF3I trifluoroiodomethane cf3i  
95 CCl3I trichloroiodomethane ccl3i  
96 CFClBrI fluorochlorobromoiodomethane cfclbri  
97 CF2I2 difluorodiiodomethane cf2i2  
98 CCl2I2 dichlorodiiodomethane ccl2i2  
99 CBr3I tribromoiododmethane cbr3i  
100 CI4 tetraiodomethane ci4  
101 SiI4 silicon tetraiodide sii4  
102 CHClCCHCl 1,3-dichloroallene chclcchcl  
103 NH3BCl3 Amminetrichloroboron nh3bcl3  
104 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
105 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
106 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
107 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
108 C4H9F 1-fluorobutane butaf1  
109 CH3CHFCH2CH3 2-fluorobutane butaf2  
110 XeF4 Xenon tetrafluoride xef4  
111 C6H6 3,4-Dimethylenecyclobutene cb34m  
112 C6H6+ Benzene cation c6h6+  
113 C6H8 1,3-Cyclohexadiene cyhexadiene13  
114 C6H12 2,3-dimethyl-but-2-ene tmeet  
115 C5H5N E-2,4-pentadienenitrile bdcn  
116 Li2CO3 Lithium Carbonate li2co3  
117 C4H4O2 2(5H)-Furanone furanone  
118 C5H12S 2-Butanethiol, 2-methyl- c1679090  
119 C2FCl3 fluorotrichloroethene c2fcl3  
120 SbCl5 Antimony pentachloride sbcl5  
121 IF5 pentafluoroiodine if5  
122 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
123 C7H8 cycloheptatriene cht  
124 C7H8 Quadricyclane qucy  
125 C6H13N 2-Methylpiperidine pip2m  
126 C6H5SH Benzenethiol phsh  
127 C4H8O2S Sulfolane sulfolane  
128 CH(C2H3)3 trivinyl methane tvm  
129 C6H12O hexanal c6h12o  
130 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
131 CCl3CHCl2 pentachloroethane ccl3chcl2  
132 C4O4-- squarate dianion c4o4--  
133 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
134 IF7 Iodine heptafluoride if7  
135 C6H4F2 metadifluorobenzene mdfb  
136 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
137 C18H12 Tetracene tetracene