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 MP2 /TZVP

Jump to calculations not yet done
count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 D2 Deuterium diatomic 1ΣgD∞h
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 HD Deuterium hydride 1ΣgD∞h
8 H3+ hydrogen trimer cation 1A1'D3h
9 He Helium atom 1SKh
10 He Helium atom   
11 He- Helium atom anion 2SKh
12 He+ Helium atom cation 2SKh
13 HeH Helium hydride 2ΣC∞v
14 HeH+ Helium hydride cation 1ΣC∞v
15 He2+ helium diatomic cation 2ΣuD∞h
16 Li Lithium atom 2SKh
17 Li- Lithium atom anion 1SKh
18 Li+ Lithium atom cation 1SKh
19 Na Sodium atom 2SKh
20 Na- Sodium atom anion 1SKh
21 Na+ Sodium atom cation 1SKh
22 K Potassium atom 2SKh
23 K- Potassium atom anion 1SKh
24 K+ Potassium atom cation 1SKh
25 Cu Copper atom 2SKh
26 Cu- Copper atom anion 1SKh
27 Cu+ Copper atom cation 1SKh
28 LiH Lithium Hydride 1ΣC∞v
29 LiH- lithium hydride anion 2ΣC∞v
30 LiH+ lithium hydride cation 2ΣC∞v
31 NaH sodium hydride 1ΣC∞v
32 NaH- sodium hydride anion 2ΣC∞v
33 NaH+ sodium hydride cation 2ΣC∞v
34 KH Potassium hydride 1ΣC∞v
35 KH+ Potassium hydrogen cation 2ΣC∞v
36 CuH Copper monohydride 1ΣC∞v
37 Be Beryllium atom 1SKh
38 Be- Beryllium atom anion 2PKh
39 Be+ Beryllium atom cation 2SKh
40 Mg Magnesium atom 1SKh
41 Mg- Magnesium atom anion 2PKh
42 Mg+ Magnesium atom cation 2SKh
43 Ca Calcium atom 1SKh
44 Ca- Calcium atom anion 2DKh
45 Ca+ Calcium atom cation 2SKh
46 Zn Zinc atom 1SKh
47 BeH beryllium monohydride 2ΣC∞v
48 BeH- berylium monohydride anion 1ΣC∞v
49 BeH+ beryllium monohydride cation 1ΣC∞v
50 MgH magnesium monohydride 2ΣC∞v
51 MgH- magnesium monohydride anion 1ΣC∞v
52 MgH+ magnesium monohydride cation 1ΣC∞v
53 CaH Calcium monohydride 2ΣC∞v
54 CaH+ Calcium monohydride cation 2ΣC∞v
55 TiH Titanium monohydride 4ΦC∞v
56 ZnH Zinc monohydride 2ΣC∞v
57 ZnH+ Zinc, protonated   
58 BeH2 beryllium dihydride 1ΣgD∞h
59 BeH2+ Beryllium dihydride cation 2ΣC∞v
60 BeH2+ Beryllium dihydride cation 2ΣuD∞h
61 BeH2+ Beryllium dihydride cation   
62 MgH2 magnesium dihydride 1ΣgD∞h
63 CaH2 Calcium Hydride 1ΣgD∞h
64 ZnH2 Zinc hydride 1ΣgD∞h
65 B Boron atom 2PKh
66 B Boron atom 4PKh
67 B- Boron atom anion 3PKh
68 B+ Boron atom cation 1SKh
69 Al Aluminum atom 2PKh
70 Al- Aluminum atom anion 3PKh
71 Al- Aluminum atom anion 1DKh
72 Al+ Aluminum atom cation 1SKh
73 Sc Scandium atom 2DKh
74 Sc+ Scandium cation 3DKh
75 Ga Gallium atom 2P 
76 Ga- Gallium atom anion 3POh
77 Ga+ Gallium atom cation 1S 
78 BH Boron monohydride 1ΣC∞v
79 BH Boron monohydride 3ΠC∞v
80 BH- boron monohydride anion 2ΠC∞v
81 BH- boron monohydride anion 4ΣC∞v
82 BH+ boron monohydride cation 2ΣC∞v
83 AlH aluminum monohydride 1ΣC∞v
84 AlH- aluminum monohydride anion 2ΠC∞v
85 AlH+ aluminum monohydride cation 2ΣC∞v
86 ScH Scandium monohydride 1ΣC∞v
87 ScH+ Scandium monohydride cation 2ΣC∞v
88 GaH Gallium monohydride 1ΣC∞v
89 GaH+ Gallium monohydride cation 2ΣC∞v
90 BH2 boron dihydride 2A1C2v
91 BH2- boron dihydride anion 3B1C2v
92 BH2- boron dihydride anion 1A1C2v
93 BH2+ Boron dihydride cation 1ΣgD∞h
94 AlH2 aluminum dihydride 2A1C2v
95 AlH2- aluminum dihydride anion 1A1C2v
96 AlH2+ aluminum dihydride cation 1ΣgD∞h
97 BH3 boron trihydride 1A1'D3h
98 BH3- boron trihydride anion 2A2"D3h
99 BH3- boron trihydride anion 2A1C3v
100 BH3+ boron trihydride cation 2E'D3h
101 BH3+ boron trihydride cation 2B2C2v
102 BH3+ boron trihydride cation  C2v
103 AlH3 aluminum trihydride 1A1'D3h
104 AlH3- aluminum trihydride anion 2A2"D3h
105 AlH3- aluminum trihydride anion  C3v
106 AlH3+ aluminum trihydride cation 2ED3h
107 ScH3 Scandium trihydride 1A1'D3h
108 ScH3 Scandium trihydride 1A1C3v
109 GaH3 Gallium trihydride 1A1'D3h
110 BH4 borohydride 2B2C2v
111 BH4- borohydride anion 1A1Td
112 AlH4- Aluminum tetrahydride anion 1A1Td
113 C Carbon atom 3P0Kh
114 C Carbon atom 3P1Kh
115 C- Carbon atom anion 4SKh
116 C- Carbon atom anion 2DKh
117 C+ Carbon atom cation 2PKh
118 Si Silicon atom 3PKh
119 Si Silicon atom 1SKh
120 Si- Silicon atom anion 4SKh
121 Si+ Silicon atom cation 2PKh
122 Ti Titanium atom 3FKh
123 Ge Germanium atom 3PKh
124 Ge- Germanium anion 4SKh
125 Ge+ Germanium cation 2PKh
126 CH Methylidyne 2Π1/2C∞v
127 CH Methylidyne 4Σ-C∞v
128 CH- methylidyne anion 3ΣC∞v
129 CH+ Methylidyne cation 1ΣC∞v
130 SiH Silylidyne 2ΠC∞v
131 SiH- silicon monohydride anion 3ΣC∞v
132 SiH+ silicon monohydride cation 1ΣC∞v
133 GeH germylidene 2ΠC∞v
134 GeH+ Germaniun monohyrdide cation 1ΣC∞v
135 CH2 Methylene 3B1C2v
136 CH2 Methylene 3ΣGD∞h
137 CH2 Methylene 1A1C2v
138 CH2- methylene anion 2B1C2v
139 CH2+ methylene cation 2A1C2v
140 CH2+ methylene cation 2ΠD∞h
141 SiH2 silicon dihydride 1A1C2v
142 SiH2 silicon dihydride 3B1C2v
143 SiH2- silicon dihydride anion 2B1C2v
144 SiH2+ silicon dihydride cation 2A1C2v
145 GeH2 germylene 1A1C2v
146 GeH2- germylene anion 2B1C2v
147 CH3 Methyl radical 2A1D3h
148 CH3- methyl anion 1A1C3v
149 CH3+ methyl cation 1A1'D3h
150 SiH3 Silyl radical 2A1C3v
151 SiH3- Silyl anion 1A1C3v
152 SiH3+ Silyl cation 1A1'D3h
153 GeH3 Germyl radical 2A1C3v
154 GeH3+ germyl cation 1A1'D3h
155 CD4 methane-d4 1A1Td
156 CH2D2 methane-d2 1A1C2v
157 CH3D methane-d 1A1C3v
158 CH4 Methane 1A1Td
159 CH4- Methane anion 2A1Td
160 CH4- Methane anion 2A1C3v
161 CH4+ Methane cation 2B1C2v
162 CHD3 methane-d3 1A1C3v
163 SiH2D2 silane-d2   
164 SiH4 Silane 1A1Td
165 SiH4+ Silane cation 2B1C2v
166 GeH4 Germane 1A1Td
167 SiH5+ Silane, protonated   
168 N Nitrogen atom 4SKh
169 N- Nitrogen atom anion 3SKh
170 N+ Nitrogen atom cation 3PKh
171 P Phosphorus atom 4SKh
172 P- Phosphorus atom anion 3PKh
173 P+ Phosphorus atom cation 3PKh
174 V Vanadium atom 4FKh
175 V+ Vanadium atom cation 5DKh
176 As Arsenic atomic 4SKh
177 As- Arsenic anion 3PKh
178 As+ Arsenic cation 3PKh
179 NH Imidogen 3Σ-C∞v
180 NH Imidogen 1Σ+C∞v
181 NH- Imidogen anion 2ΠC∞v
182 NH+ imidogen cation 2ΠC∞v
183 PH phosphorus monohydride 3Σ-C∞v
184 PH phosphorus monohydride 1ΔC∞v
185 PH- phosphorus monohydride anion 2ΠC∞v
186 PH+ phosphorus monohydride cation 2ΠC∞v
187 AsH Arsenic monohydride 3ΣC∞v
188 AsH Arsenic monohydride 1ΣC∞v
189 AsH+ Arsenic monohydride cation 2ΠC∞v
190 ND2 Amidogen-d2 2B1C2v
191 NH2 Amino radical 2B1C2v
192 NH2- amino anion 1A1C2v
193 NH2+ Amino cation 3B1C2v
194 NH2+ Amino cation 1A1C2v
195 PH2 Phosphino radical 2B1C2v
196 PH2- Phosphino anion 1A1C2v
197 PH2+ Phosphino cation 1A1C2v
198 AsH2 Arsenic dihydride 2A1C2v
199 AsH2+ Arsenic dihydride cation 1A1C2v
200 ND3 Ammonia-d3 1A1C3v
201 NH3 Ammonia 1A1C3v
202 NH3- Ammonia anion 2A1C3v
203 NH3+ ammonia cation 2A2"D3h
204 PH3 Phosphine 1A1C3v
205 PH3+ Phosphine cation 2A1C3v
206 AsH3 Arsine 1A1C3v
207 AsH3+ Arsine cation 2A1C3v
208 AsH4+ Arsonium   
209 NH4 Ammonium radical   
210 NH4+ ammonium cation 1A1Td
211 PH4 Phosphoranyl radical   
212 PH4+ phosphonium cation   
213 O Oxygen atom 3SKh
214 O- Oxygen atom anion 2PKh
215 O+ Oxygen atom cation 4SKh
216 S Sulfur atom 3PKh
217 S Sulfur atom   
218 S- Sulfur atom anion 2PKh
219 S+ Sulfur atom cation 4SKh
220 Se Selenium atom 3PKh
221 Se- Selenium atom anion 2PKh
222 Se+ Selenium atom cation 4SKh
223 DO Hydroxyl-d 2ΠC∞v
224 OH Hydroxyl radical 2ΠC∞v
225 OH- hydroxide anion 1ΣC∞v
226 OH+ hydoxyl cation 3ΣC∞v
227 OH+ hydoxyl cation 1ΣC∞v
228 DS Mercapto-d 2ΠC∞v
229 HS Mercapto radical 2ΠC∞v
230 HS- mercapto anion 1ΣC∞v
231 HS+ sulfur monohydride cation 3ΣC∞v
232 HS+ sulfur monohydride cation 1ΠC∞v
233 CrH Chromium hydride 6ΣC∞v
234 CrH+ Chromium hydride cation 5ΣC∞v
235 HSe Selenium monohydride 2ΠC∞v
236 HSe- selenium monohydride anion 1ΣC∞v
237 HSe+ selenium monohydride cation 3ΣC∞v
238 HSe+ selenium monohydride cation 1ΣC∞v
239 D2O Deuterium oxide 1A1C2v
240 H2O Water 1A1C2v
241 H2O- water anion 2A1C2v
242 H2O- water anion 2A'Cs
243 H2O+ water cation 2B1C2v
244 HDO Water-d1 1A1C2v
245 D2S Hydrogen sulfide-d2 1A1C2v
246 H2S Hydrogen sulfide 1A1C2v
247 H2S- Hydrogen sulfide anion 2B2C2v
248 H2S- Hydrogen sulfide anion 2A'Cs
249 H2S+ Hydrogen sulfide cation 2B1C2v
250 H2Se Hydrogen selenide 1A1C2v
251 H2Se+ Hydrogen selenide cation 2B1C2v
252 H3O+ hydronium cation 1A1C3v
253 H3S+ Sulfonium cation 1A1C3v
254 H3Se+ Hydrogen Selenide, protonated 1A1C3v
255 F Fluorine atom 2PKh
256 F- Fluorine atom anion 1SKh
257 F+ Fluorine atom cation 3SKh
258 F+ Fluorine atom cation 1DKh
259 Cl Chlorine atom 2PKh
260 Cl- Chlorine atom anion 1SKh
261 Cl+ Chlorine atom cation 3PKh
262 Cl+ Chlorine atom cation 1DKh
263 Br Bromine atom 2PKh
264 Br- Bromine atom anion 1SKh
265 Br+ Bromine atom cation 3PKh
266 DF Hydrofluoric acid-d 1ΣC∞v
267 HF Hydrogen fluoride 1ΣC∞v
268 HF- hydrogen fluoride anion 2ΣC∞v
269 HF+ hydrogen fluoride cation 2ΠC∞v
270 DCl Hydrochloric acid-d 1ΣC∞v
271 HCl Hydrogen chloride 1ΣC∞v
272 HCl- hydrogen chloride anion 2ΣC∞v
273 HCl+ hydrogen chloride cation 2ΠC∞v
274 HBr hydrogen bromide 1ΣC∞v
275 HBr- hydrogen bromide anion 2ΣC∞v
276 HBr+ hydrogen bromide cation 2ΠC∞v
277 H2F+ dihydrogen fluoride cation 1A1C2v
278 H2Cl+ dihydrogen monochloride cation 1A1C2v
279 H2Br+ protonated hydrogen bromide 2A1C2v
280 Ne Neon atom 1SKh
281 Ne Neon atom   
282 Ne- Neon atom anion 2SKh
283 Ne+ Neon atom cation 2PKh
284 Ar Argon atom 1SKh
285 Ar- Argon atom anion 2SKh
286 Ar+ Argon atom cation 2PKh
287 Fe Iron atom 5DKh
288 Kr Krypton atom 1SKh
289 Kr+ Krypton cation 2PKh
290 HeLi+ Helium Lithium cation   
291 NeH neon hydrogen 2ΣC∞v
292 NeH+ neon hydrogen cation 1ΣC∞v
293 ArH+ Argon hydride cation 1ΣC∞v
294 KrH+ Protonated Krypton 1ΣC∞v
295 H2Ar H2 Ar dimer 1ΣC∞v
296 Li2 Lithium diatomic 1ΣgD∞v
297 Li2 Lithium diatomic 3ΣuD∞v
298 Li2- lithium diatomic anion 2ΣuD∞h
299 Li2+ lithium diatomic cation 2ΣgD∞h
300 NaLi lithium sodium 1ΣC∞v
301 NaLi- lithium sodium anion 2ΣC∞v
302 NaLi+ lithium sodium cation 2ΣC∞v
303 LiK Lithium Potassium 1ΣC∞v
304 Na2 Sodium diatomic 1ΣgD∞h
305 Na2- sodium diatomic anion 2ΣuD∞h
306 Na2+ sodium diatomic cation 2ΣgD∞h
307 NaK Sodium Potassium 1ΣC∞v
308 NaK+ Sodium Potassium diatomic cation 1
309 K2 Potassium diatomic 1ΣgD∞h
310 Cu2 Copper diatomic 1ΣgD∞h
311 LiBe Lithium Beryllium 2ΣC∞v
312 LiMg Lithium magnesium 2ΣC∞v
313 NaBe Sodium Beryllium 2ΣC∞v
314 NaMg Sodium Magnesium 2ΣC∞v
315 Be2 Beryllium diatomic 1ΣgD∞h
316 Be2 Beryllium diatomic 3ΠgD∞h
317 Be2- Beryllium diatomic anion 2ΠuD∞h
318 Be2+ Beryllium diatomic cation 2ΣuD∞h
319 BeMg Beryllium Magnesium 1ΣC∞v
320 Mg2 Magnesium diatomic 1ΣgD∞h
321 Mg2- magnesium diatomic anion 2ΠUD∞h
322 Mg2+ magnesium diatomic cation 2ΣuD∞h
323 Ca2 Calcium diatomic 1ΣGD∞h
324 LiB Lithium boride 3ΠC∞v
325 LiAl Lithium Aluminum   
326 NaAl Sodium aluminum 1ΣC∞v
327 BeB Beryllium monoboride 2ΠC∞v
328 B2 Boron diatomic 3ΣgD∞h
329 B2 Boron diatomic 1ΣgD∞h
330 B2 Boron diatomic 5ΣuD∞h
331 B2- Boron diatomic anion 4ΣgD∞h
332 B2+ Boron diatomic cation 2ΠD∞h
333 BAl Boron Aluminum 3ΣC∞v
334 Al2 Aluminum diatomic 3ΣgD∞h
335 Al2 Aluminum diatomic 1ΣgD∞h
336 Al2 Aluminum diatomic 5ΣuD∞h
337 Al2- aluminum diatomic anion 4ΣgD∞h
338 Al2+ aluminum diatomic cation 2ΣgD∞h
339 BGa Boron Gallium 3ΣC∞v
340 AlGa Aluminum Gallium 3ΣC∞v
341 AlGa Aluminum Gallium 1ΣC∞v
342 Ga2 Gallium diatomic 3Piu 
343 HBBH Diborane(2) 3ΣGD∞h
344 LiBH4 Lithium borohydride 1A1C3v
345 B2H4 Diborane(4) D2d 1A1D2d
346 HBHHBH Diborane(4) C2V 1A1C2v
347 B2H6 Diborane 1AgD2h
348 B2H6+ Diborane cation   
349 Al2H6 dialane 1AGD2h
350 Ga2H6 digallane 1AGD2h
351 LiC Lithium Carbide 4ΣC∞v
352 BeC Beryllium Carbide 3Σ-C∞v
353 BeC Beryllium Carbide   
354 CaC Calcium monocarbide   
355 BC boron monocarbide 4Σ-C∞v
356 BC boron monocarbide 2ΠC∞v
357 BC- boron monocarbide anion 3ΠuC∞v
358 BC- boron monocarbide anion 1Σg+C∞v
359 BC+ boron monocarbide cation 3ΣC∞v
360 BC+ boron monocarbide cation 1ΣC∞v
361 AlC Aluminum carbide 4ΣC∞v
362 BSi Boron silicide 4ΣC∞v
363 BSi Boron silicide 2ΣC∞v
364 C2 Carbon diatomic 1Σg+D∞h
365 C2 Carbon diatomic 3ΠuD∞h
366 C2- carbon diatomic anion 2ΣgD∞h
367 C2+ carbon diatomic cation 4ΣgD∞h
368 SiC silicon monocarbide 3ΣC∞v
369 SiC silicon monocarbide 1ΣC∞v
370 SiC- silicon monocarbide anion 2ΣgC∞v
371 SiC+ silicon monocarbide cation 2ΠC∞v
372 Si2 Silicon diatomic 3ΣgD∞h
373 Si2 Silicon diatomic 1ΣgD∞h
374 Si2- silcon diatomic anion 2ΣgD∞h
375 Si2+ silcon diatomic cation 2ΠD∞h
376 GeC Germanium monocarbide 1ΣC∞v
377 GeC Germanium monocarbide   
378 SiGe Silicon Germanium   
379 Ge2 Germanium diatomic 3ΣgD∞h
380 C2H Ethynyl radical 2ΣC∞v
381 C2H Ethynyl radical   
382 C2H- Ethynyl anion 1ΣC∞v
383 C2H+ Ethynyl cation 3ΠC∞v
384 C2H+ Ethynyl cation 1ΣC∞v
385 ZnCH2 Zinc methylene 3B1C2v
386 ZnCH2 Zinc methylene 1A1C2v
387 ZnCH2 Zinc methylene 1A'Cs
388 C2H2 Acetylene 1ΣgD∞h
389 C2H2+ acetylene cation 2ΠuD∞h
390 C2H2+ acetylene cation   
391 CCH2 vinylidene 1A1C2v
392 CCH2 vinylidene 3B2C2v
393 H2CC- vinylidene anion   
394 HCCH- acetylene anion   
395 HCCH- acetylene anion   
396 Si2H2 disilyne   
397 Si2H2 disilyne   
398 Si2H2 disilyne   
399 Si2H2 disilyne   
400 CH3Li methyl lithium 1A1C3v
401 ZnCH3 Zinc monomethyl 2A1C3v
402 CH2BH methyleneborane 1A1C2v
403 C2H3 vinyl 2A'Cs
404 C2H3- vinyl anion 1A'Cs
405 C2H3+ vinyl cation 1A1C2V bridging H
406 C2H3+ vinyl cation 1A1C2V HCCH2
407 C2H4 Ethylene 1AgD2h
408 C2H4- Ethylene anion 2B2gD2h
409 C2H4- Ethylene anion 2AgC2h
410 C2H4+ Ethylene cation 2B3uD2h
411 C2H4+ Ethylene cation 2B3D2
412 CH3CH methylmethylene 3A"Cs
413 CH2SiH2 silaethylene 1A1C2v
414 Si2H4 Disilene   
415 Si2H4 Disilene   
416 Si2H4 Disilene   
417 CH3BH2 methylborane 1A'Cs
418 C2H5 Ethyl radical 2A'Cs
419 C2H5- Ethyl anion 1A'Cs
420 C2H5+ Ethyl cation 1A1C2v
421 C2H5+ Ethyl cation 1A'Cs
422 C2H6 Ethane 1A1gD3d
423 C2H6 Ethane 1A1'D3h
424 C2H6+ ethane cation 2BgC2h
425 C2H6+ ethane cation 2AgCi
426 CH3SiH3 methyl silane 1A1C3
427 Si2H6 disilane 1EuD3d
428 C2H7+ Ethane, protonated 1AC2
429 LiN Lithium Nitride 3ΣC∞v
430 LiN+ Lithium Nitride cation 4ΣC∞v
431 LiP Lithium monophosphide   
432 LiP Lithium monophosphide   
433 BeN Beryllium mononitride 4ΣC∞v
434 BeN Beryllium mononitride 2ΠC∞v
435 BeN- Beryllium mononitride anion 1ΣC∞v
436 BeN+ Beryllium mononitride cation 3ΣC∞v
437 BeN+ Beryllium mononitride cation 1ΣC∞v
438 MgN Magnesium Nitride   
439 MgN Magnesium Nitride   
440 BN- boron nitride anion 2ΣC∞v
441 AlN+ aluminum mononitride cation 2ΠC∞v
442 BP Boron monophosphide 3ΠC∞v
443 BP Boron monophosphide 1ΣC∞v
444 AlP Aluminum monophosphide 3ΣC∞v
445 AlP Aluminum monophosphide 3ΠC∞v
446 AlP Aluminum monophosphide 1ΣC∞v
447 GaN Gallium mononitride 3ΠC∞v
448 GaN Gallium mononitride 1ΣC∞v
449 GaP Gallium monophosphide 3ΣC∞v
450 GaP Gallium monophosphide 1ΣC∞v
451 GaAs Gallium arsenide 3Π 
452 GaAs Gallium arsenide 1Σ 
453 BN boron nitride 3ΠC∞v
454 BN boron nitride 1ΣC∞v
455 BN+ boron nitride cation 2ΠC∞v
456 AlN Aluminum nitride 3ΠiC∞v
457 AlN Aluminum nitride 1ΣC∞v
458 CN Cyano radical 2ΣC∞v
459 CN- cyanide anion 1ΣC∞v
460 CN+ Cyano cation 1ΣC∞v
461 CP Carbon monophosphide 2ΣC∞v
462 CP- carbon monophosphide anion 1ΣC∞v
463 CP+ carbon monophosphide cation 3ΣC∞v
464 CP+ carbon monophosphide cation 1ΣC∞v
465 SiN Silicon nitride 2ΣC∞v
466 SiN- silicon mononitride anion 1ΣC∞v
467 SiN+ silicon mononitride cation 3ΠC∞v
468 SiP Silicon monophosphide 2ΠC∞v
469 SiP- Silicon monophosphide anion 1ΣC∞v
470 SiP+ Silicon monophosphide cation 3ΣC∞v
471 SiP+ Silicon monophosphide cation 1ΣC∞v
472 N2 Nitrogen diatomic 1ΣgD∞h
473 N2 Nitrogen diatomic   
474 N2- nitrogen diatomic anion 2ΠgD∞h
475 N2+ diatomic nitrogen cation 2ΣgD∞h
476 PN Phosphorus mononitride 1ΣC∞v
477 PN- phosphorus nitride anion 2ΠC∞v
478 PN+ phosphorus nitride cation 2ΠC∞v
479 P2 Phosphorus diatomic 1ΣgD∞h
480 P2- phosphorus diatomic anion 2ΠgD∞h
481 P2+ phosphorus diatomic cation 2ΠUD∞h
482 AsN Arsenic mononitride 1ΣC∞v
483 AsP Arsenic monophosphide 1ΣC∞v
484 As2 Arsenic diatomic 1ΣgD∞h
485 HNB hydrogen nitrogen boron 2ΣC∞v
486 HNC hydrogen isocyanide 1ΣC∞v
487 HCN Hydrogen cyanide 1ΣC∞v
488 HCN- Hydrogen cyanide anion 2A'Cs
489 HCN+ hydrogen cyanide cation 2ΠC∞v
490 HNC+ hydrogen isocyanide cation   
491 HCP Phosphaethyne 1ΣC∞v
492 HCP+ Phosphaethyne cation   
493 NNH Dinitrogen monohydride 2A'Cs
494 NNH+ Dinitrogen monohydride cation 1ΣC∞v
495 HPO Hydrogen phosphorus oxide 1A'Cs
496 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
497 LiNH2 lithium amide   
498 HBNH Boranimine 1ΣC∞v
499 CNH2 Aminomethylidyne radical 2B2C2v
500 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
501 H2CN Dihydrogen cyanide radical 2B2C2v
502 H2CN+ hydrocyanonium cation 1A1C2v
503 HCNH methyleneazane 2A'CS cis
504 HCNH methyleneazane 2A'CS trans
505 HCNH+ N-protonated HCN 1ΣC∞v
506 H2NN Isodiazene   
507 N2H2 (E)-diazene 1AgC2h
508 N2H2 (Z)-Diazene 1A1C2v
509 N2H2+ trans-diazene cation 2AGC2h
510 CH2NH Methanimine 1A'Cs
511 CH2NH+ Methanimine cation   
512 CHNH2 aminomethylene   
513 CHNH2+ Aminocarbene cation   
514 CH2PH Phosphaethene 1A'Cs
515 BH2NH2 Boranamine   
516 CH2NH2+ methyleneamine cation 1A1C2v
517 N2H4 Hydrazine 1AC2
518 N2H4+ hydrazine cation 2AGC2h
519 P2H4 Diphosphine 1AC2
520 CH3NH2 methyl amine 1A'Cs
521 CH3NH2+ methyl amine cation 2A'Cs
522 CH3PH2 Methyl phosphine 1A'Cs
523 SiH3NH2 Silane, amino   
524 N2H5+ protonated hydrazine 1A'Cs
525 BH3PH3 borane phosphine   
526 BH3NH3 borane ammonia 1A1C3v
527 CH3NH3 methyl ammonium radical 2A1C3v
528 CH3NH3+ protonated methylamine 1A1C3v
529 CH3PH3+ methyl phosphine, protonated 1A1C3v
530 NH3NH3 Ammonia Dimer 1AgC2h
531 NH3NH3 Ammonia Dimer 1A'Cs
532 N2H7+ ammonia ammonium dimer   
533 LiO lithium oxide 2ΣC∞v
534 LiO- lithium oxide anion 1ΣC∞v
535 LiO- lithium oxide anion 3ΣC∞v
536 LiO+ lithium oxide cation 3ΣC∞v
537 LiO+ lithium oxide cation 1ΣC∞v
538 LiS Lithium monosulfide 2ΠC∞v
539 LiS+ Lithium sulfide cation 3ΣC∞v
540 NaO sodium monoxide 2ΣC∞v
541 NaO- sodium oxide anion 1ΣC∞v
542 NaO+ sodium oxide cation 3ΣC∞v
543 KO Potassium monoxide 2ΣC∞v
544 KO+ Potassium monoxide cation 3ΣC∞v
545 NaS Sodium sulfide 2ΠC∞v
546 CuO Copper Monoxide 2ΠC∞v
547 LiSe Lithium monoselenide   
548 BeO beryllium oxide 1ΣC∞v
549 BeO- Beryllium monoxide anion 2ΣC∞v
550 BeO+ Beryllium monoxide cation 2ΠC∞v
551 BeS beryllium sulfide 1ΣC∞v
552 MgO magnesium oxide 1Σ+C∞v
553 MgO- magnesium oxide anion 2ΣC∞v
554 MgO+ magnesium oxide cation 2ΠC∞v
555 CaO Calcium monoxide 1ΣC∞v
556 MgS magnesium sulfide 1ΣC∞v
557 MgS- magnesium sulfide anion 2ΣC∞v
558 MgS+ magnesium sulfide cation 2ΠC∞v
559 CaS Calcium sulfide 1ΣC∞v
560 ZnO zinc monoxide 1ΣC∞v
561 ZnS Zinc sulfide 1Σ+C∞v
562 BeS- Beryllium monosulfide anion 2ΣC∞v
563 BeS+ Beryllium monosulfide cation 2ΠC∞v
564 BO boron monoxide 2ΣC∞v
565 BO- boron monoxide anion 1ΣC∞v
566 AlO Aluminum monoxide 2ΣC∞v
567 AlO- Aluminum monoxide anion 1ΣC∞v
568 AlO+ aluminum monoxide cation 1ΣC∞v
569 BS boron sulfide 2ΣC∞v
570 BS- boron monosulfide anion 1ΣC∞v
571 BS+ boron monosulfide cation 1ΣC∞v
572 AlS Aluminum sulfide 2ΣC∞v
573 AlS- aluminum monosulfide anion 1ΣC∞v
574 AlS+ aluminum monosulfide cation 1ΣC∞v
575 ScO Scandium monoxide 2ΣC∞v
576 GaO Gallium monoxide 2ΣC∞v
577 GaS Gallium monosulfide   
578 BO+ boron monoxide cation 1ΣC∞v
579 CO Carbon monoxide 1ΣC∞v
580 CO Carbon monoxide 3ΠC∞v
581 CO- carbon monoxide anion 2ΠC∞v
582 CO+ carbon monoxide cation 2ΣC∞v
583 CS carbon monosulfide 1ΣC∞v
584 CS- carbon monosulfide anion 2ΠC∞v
585 CS+ carbon monosulfide cation 2ΣC∞v
586 SiO Silicon monoxide 1ΣC∞v
587 SiO- silicon monoxide anion 2ΠC∞v
588 SiO+ silicon monoxide cation 2ΣC∞v
589 SiS silicon monosulfide 1ΣC∞v
590 SiS- silicon monosulfide anion 2ΠC∞v
591 SiS+ silicon monosulfide cation 2ΣC∞v
592 TiO Titanium monoxide 3ΔC∞v
593 CSe Carbon monoselenide 1ΣC∞v
594 CSe- Carbon monoselenide anion 2ΠC∞v
595 CSe+ Carbon monoselenide cation 2ΣC∞v
596 GeO Germanium monoxide 1ΣC∞v
597 GeO+ Germanium monoxide cation 2ΣC∞v
598 GeS Germanium monosulfide 1ΣC∞v
599 SiSe Silicon Monoselenide   
600 SiSe+ Silicon Monoselenide cation   
601 GeSe Germanium monoselenide   
602 NO Nitric oxide 2ΠC∞v
603 NO- nitric oxide anion 3ΣC∞v
604 NO- nitric oxide anion 1ΔC∞v
605 NO+ nitric oxide cation 1ΣC∞v
606 NS Mononitrogen monosulfide 2ΠC∞v
607 NS- nitrogen sulfide anion 3ΣC∞v
608 NS- nitrogen sulfide anion 1ΣC∞v
609 NS+ nitrogen sulfide cation 1ΣC∞v
610 PO Phosphorus monoxide 2ΠC∞v
611 PO- phosphorus monoxide anion 3ΣC∞v
612 PO+ phosphorus monoxide cation 1ΣC∞v
613 PS phosphorus sulfide 2ΣC∞v
614 PS- phosphorus monosulfide anion 3ΣC∞v
615 PS- phosphorus monosulfide anion 1ΣC∞v
616 PS+ phosphorus monosulfide cation 1ΣC∞v
617 VO Vanadium monoxide 4Σ- 
618 AsO Arsenic monoxide 2ΠC∞v
619 NSe Nitrogen monoselenide 2ΠC∞v
620 AsS Arsenic monosulfide 2ΠC∞v
621 PSe Phosphorus monoselenide 2ΠC∞v
622 AsSe Arsenic monoselenide 2ΠC∞v
623 O2 Oxygen diatomic 3ΣgD∞h
624 O2 Oxygen diatomic 1ΔgD∞h
625 O2- oxygen diatomic anion 2ΠD∞h
626 O2-- dioxygen dianion   
627 O2+ diatomic oxygen cation 2ΠgD∞h
628 SO Sulfur monoxide 3ΣC∞v
629 SO Sulfur monoxide 1ΣC∞v
630 SO- sulfur monoxide anion 2ΠC∞v
631 SO+ sulfur monoxide cation 2ΠC∞v
632 S2 Sulfur diatomic 3ΣgD∞h
633 S2 Sulfur diatomic 1ΣD∞h
634 S2- sulfur diatomic anion 2ΠD∞h
635 S2+ sulfur diatomic cation 2ΠD∞h
636 SeO Selenium monoxide 3ΣC∞v
637 SeO Selenium monoxide 1?C∞v
638 SeO- selenium monoxide anion 2ΠC∞v
639 SeO+ selenium monoxide cation 2ΠC∞v
640 SeS Selenium monosulfide 3ΣC∞v
641 SeS- selenium monosulfide anion 2ΠC∞v
642 SeS+ selenium monosulfide cation 2ΠC∞v
643 Se2 Selenium diatomic 3ΣgD∞h
644 Se2 Selenium diatomic 1Σg+D∞h
645 Se2- selenium diatomic anion 2ΠD∞h
646 Se2+ selenium diatomic cation 2ΠgD∞h
647 LiOH lithium hydroxide 1ΣC∞v
648 NaOH sodium hydroxide 1ΣC∞v
649 KOH Potassium hydroxide 1ΣC∞v
650 BeOH beryllium monohydroxide 2A'Cs
651 BeOH beryllium monohydroxide 2ΣC∞v
652 MgOH magnesium hydroxide 2A'Cs
653 CaOH Calcium monohydroxide 2Σ+C∞v
654 HBO Boron hydride oxide 1ΣC∞v
655 HBS hydrogen boron sulfide 1ΣC∞v
656 COH Hydroxymethylidyne   
657 COH+ Carbon Monoxide, protonated 1ΣC∞v
658 HCO Formyl radical 2A'Cs
659 HCO- formyl anion 1A'Cs
660 HCO+ Formyl cation 1ΣC∞v
661 HCS Thioformyl radical 2A'Cs
662 HCS- Thioformyl anion 1A'Cs
663 HCS+ Thioformyl cation 1ΣC∞v
664 HNO Nitrosyl hydride 1A'Cs
665 HNO- Nitrosyl hydride anion 2A"Cs
666 HNO+ Nitrosyl hydride cation 2A'Cs
667 NOH Hydroxyimidogen 3A"Cs
668 NOH+ O-protonated nitric oxide 2A'Cs
669 HO2 Hydroperoxy radical 2A"Cs
670 HO2- Hydroperoxy anion 1A'Cs
671 HO2+ Hydroperoxy cation 3A"Cs
672 HSO+ Sulfur Monoxide, S-protonated   
673 SOH Sulfur Hydroxide   
674 SOH+ Sulfur Monoxide, protonated   
675 HS2 Thiosulfeno radical 2A"Cs
676 H2CO Formaldehyde 1A1C2v
677 H2CO- formaldehyde anion 2A'Cs
678 H2CO- formaldehyde anion   
679 H2CO+ formaldehyde cation 2B2C2v
680 HOCH hydroxycarbene 1A'CS trans
681 HOCH hydroxycarbene 1A'CS cis
682 H2CS Thioformaldehyde 1A1C2v
683 H2CS- thioformaldehyde anion   
684 H2CS- thioformaldehyde anion   
685 H2CS+ thioformaldehyde cation 2B2C2v
686 H2CSe Selenoformaldehyde   
687 H2NO nitroxide 2B1C2v
688 H2NO nitroxide 2A'Cs
689 H2O2 Hydrogen peroxide 1AC2
690 H2O2 Hydrogen peroxide 1AgC2h
691 H2O2+ Hydrogen peroxide cation 2BgC2h
692 H2O2+ Hydrogen peroxide cation 2A1C2v
693 H2OO water oxide   
694 HOSH hydrogen thioperoxide   
695 H2S2 Disulfane 1AC2
696 H2S2+ hydrogen disulfide cation 2BgC2h
697 H2Se2 hydrogen diselenide   
698 CH2OH Hydroxymethyl radical 2AC1
699 CH2OH+ hydroxymethyl cation 1A'Cs
700 CH3O Methoxy radical 2A'C1
701 CH3O- methoxy anion 1A1C3v
702 CH3O+ Methoxy cation 3A1C3v
703 CH3S thiomethoxy 2A'C3v
704 H2CSH+ Thioformaldehyde, protonated 1A'Cs
705 NH2OH hydroxylamine 1A'Cs
706 NH2OH+ Hydroxylamine cation   
707 NH3O Ammonia Oxide 1A1C3v
708 H2POH Phosphinous acid 1A1'CS trans
709 H2POH Phosphinous acid 1A1'CS cis
710 H3PO Phosphine oxide 1A1C3v
711 NH2SH Thiohydroxylamine   
712 NH2SH Thiohydroxylamine   
713 NH3S sulfidoazane   
714 H3O2+ hydrogen peroxide, protonated 1A'Cs
715 CH3OH Methyl alcohol 1A'Cs
716 CH3OH- Methyl alcohol anion 2A'Cs
717 CH3OH- Methyl alcohol anion 2A'CS eclipsed
718 CH3OH+ Methyl alcohol cation 2A"Cs
719 CH3OH+ Methyl alcohol cation 2AC1
720 CH3SH Methanethiol 1A'Cs
721 CH3SH+ Methanethiol cation 2A"Cs
722 SiH3OH silanol   
723 CH3SeH Methane selenol 1A'Cs
724 NH2OH2+ protonated hydroxylamine   
725 NH3OH+ N-protonated hydroxylamine   
726 H2OH2O water dimer 1A'Cs
727 CH3OH2+ Methanol, protonated 1A'Cs
728 CH3SH2+ protonated methylsulfide 1A'Cs
729 H2ONH3 Water Ammonia Dimer 1A'C1
730 H5O2+ Dihydroxonium ion 1AC2
731 LiF lithium fluoride 1ΣC∞v
732 LiCl lithium chloride 1ΣC∞v
733 LiCl- lithium chloride anion 2ΣC∞v
734 LiCl+ lithium chloride cation 2ΠC∞v
735 NaF sodium fluoride 1ΣC∞v
736 NaF- sodium fluoride anion 2ΣC∞v
737 NaF+ sodium fluoride cation 2ΣC∞v
738 KF Potassium Fluoride 1ΣC∞v
739 NaCl Sodium Chloride 1ΣC∞v
740 NaCl- sodium chloride anion 2ΣC∞v
741 NaCl+ sodium chloride cation 2ΠC∞v
742 KCl Potassium Chloride 1ΣC∞v
743 CuF Copper monofluoride 1ΣC∞v
744 LiBr Lithium Bromide 1ΣC∞v
745 LiBr- lithium bromide anion 2ΣC∞v
746 LiBr+ lithium bromide cation 2ΠC∞v
747 CuCl Copper monochloride 1ΣC∞v
748 NaBr Sodium Bromide 1ΣC∞v
749 NaBr- sodium bromide anion 2ΣC∞v
750 NaBr+ sodium bromide cation 2ΠC∞v
751 KBr Potassium Bromide 1ΣC∞v
752 LiF- lithium fluoride anion 2ΣC∞v
753 LiF+ lithium fluoride cation 2ΠC∞v
754 BeF Beryllium monofluoride 2ΣC∞v
755 BeF- Beryllium monofluoride anion 1ΣC∞v
756 BeF+ Beryllium monofluoride cation 1ΣC∞v
757 BeCl beryllium monochloride 2ΣC∞v
758 MgF Magnesium monofluoride 2ΣC∞v
759 MgF- magnesium fluoride anion 1ΣC∞v
760 MgF+ magnesium fluoride cation 1ΣC∞v
761 CaF Calcium monofluoride 2ΣC∞v
762 MgCl magnesium monochloride 2ΣC∞v
763 MgCl- magnesium monochloride anion 1ΣC∞v
764 MgCl+ magnesium monochloride cation 1ΣC∞v
765 CaCl calcium monochloride 2ΣC∞v
766 TiCl Titanium Monochloride 4ΣC∞v
767 ZnF Zinc monofluoride 2ΣC∞v
768 ZnF- Zinc monofluoride anion 1ΣC∞v
769 ZnCl Zinc monochloride 2ΣC∞v
770 CaBr Calcium monobromide   
771 BeCl- beryllium monochloride anion 1ΣC∞v
772 BeCl+ beryllium monochloride cation 1ΣC∞v
773 BF Boron monofluoride 1ΣC∞v
774 BF- Boron monofluoride anion 2ΠC∞v
775 BF+ Boron monofluoride cation 2ΣC∞v
776 AlF Aluminum monofluoride 1Σ+C∞v
777 AlF- Aluminum monofluoride anion 2ΠC∞v
778 AlF+ Aluminum monofluoride cation 2ΣC∞v
779 BCl boron monochloride 1ΣC∞v
780 BCl- boron monochloride anion 2ΠC∞v
781 BCl+ boron monochloride cation 2ΣC∞v
782 AlCl Aluminum monochloride 1ΣC∞v
783 AlCl- aluminum monochloride anion 2ΠC∞v
784 AlCl+ aluminum monochloride cation 2ΣC∞v
785 ScF Scandium monofluoride 1ΣC∞v
786 BBr Boron monobromide 1ΣC∞v
787 GaF Gallium monofluoride 1ΣC∞v
788 GaF+ Gallium monofluoride cation 2ΣC∞v
789 AlBr Aluminum monobromide   
790 GaCl Gallium monochloride 1ΣGC∞v
791 GaCl+ Gallium monochloride cation 2ΣC∞v
792 GaBr Gallium monobromide   
793 CF Fluoromethylidyne 2ΠC∞v
794 CF- carbon monofluoride anion 3ΣC∞v
795 CF- carbon monofluoride anion 1ΣC∞v
796 CF+ carbon monofluoride cation 1ΣC∞v
797 CCl carbon monochloride 2ΠC∞v
798 CCl- carbon monochloride anion 3ΣC∞v
799 CCl+ carbon monochloride cation 1ΣC∞v
800 SiF silicon monofluoride 2ΠC∞v
801 SiF- silicon monofluoride anion 3ΣC∞v
802 SiF+ silicon monofluoride cation 1ΣC∞v
803 SiCl Clorosilylidyne 2ΠC∞v
804 SiCl- silicon monochloride anion 3ΣC∞v
805 SiCl+ silicon monochloride cation 1ΣC∞v
806 CBr Carbon monobromide 2ΠC∞v
807 GeF Germanium monofluoride 2ΠC∞v
808 GeF+ Germanium monofluoride cation 1ΣC∞v
809 GeCl Germanium monochloride 2ΠC∞v
810 GeCl+ Germanium monochloride cation   
811 SiBr Silicon monobromide 2ΠC∞v
812 SiBr+ Silicon monobromide cation   
813 NF nitrogen fluoride 3ΣC∞v
814 NF nitrogen fluoride 1ΣC∞v
815 NF- nitrogen monofluorine anion 2ΠC∞v
816 NF+ nitrogen monofluoirde cation 2ΠC∞v
817 NCl nitrogen monochloride 3ΣC∞v
818 NCl nitrogen monochloride 1ΣC∞v
819 NCl- nitrogen monochloride anion 2ΠC∞v
820 NCl+ nitrogen monochloride cation 2ΠC∞v
821 PF phosphorus monofluoride 3ΣC∞v
822 PF phosphorus monofluoride 1ΔC∞v
823 PF- phosphorus monofluoride anion 2ΠC∞v
824 PF+ phosphorus monofluoride cation 2ΠC∞v
825 PCl phosphorus chloride 3ΣC∞v
826 PCl phosphorus chloride 1ΣC∞v
827 PCl- phosphorus monochloride anion 2ΠC∞v
828 PCl+ phosphorus monochloride cation 2ΠC∞v
829 AsF Arsenic monofluoride 3ΣC∞v
830 AsF Arsenic monofluoride 1ΔC∞v
831 NBr nitrogen monobromide 3Σ-C∞v
832 AsCl Arsenic monochloride 3ΣC∞v
833 PBr Phosphorus monobromide   
834 FO Oxygen monofluoride 2ΠC∞v
835 FO- flourine oxide anion 1ΣC∞v
836 FO+ fluorine monoxide cation 3ΣC∞v
837 ClO Monochlorine monoxide 2ΠC∞v
838 ClO- chlorine monoxide anion 1ΣC∞v
839 ClO+ chlorine monoxide cation 3ΣC∞v
840 ClO+ chlorine monoxide cation 1ΣC∞v
841 SF Monosulfur monofluoride 2ΠC∞v
842 SF- sulfur monofluoride anion 1ΣC∞v
843 SF+ sulfur monofluoride cation 3ΣC∞v
844 SF+ sulfur monofluoride cation 1ΣC∞v
845 SCl sulfur monochloride 2ΠC∞v
846 SCl- sulfur monochloride anion 1ΣC∞v
847 SCl+ sulfur monochloride cation 3ΣgC∞v
848 SCl+ sulfur monochloride cation 1ΣC∞v
849 BrO Bromine monoxide 2ΠC∞v
850 BrO- Bromine monoxide anion 1ΣC∞v
851 BrO+ Bromine monoxide cation   
852 SeF Selenium monofluoride 2ΠC∞v
853 SBr Sulfur monobromide radical   
854 SBr+ Sulfur monobromide cation   
855 SeCl Selenium monochloride 2ΠC∞v
856 SeBr Selenium monobromide   
857 BrCl Bromine monochloride 1ΣC∞v
858 F2 Fluorine diatomic 1ΣgD∞h
859 F2- flourine diatomic anion 2ΣuD∞h
860 F2+ flourine diatomic cation 2ΠgD∞h
861 ClF Chlorine monofluoride 1Σ+C∞v
862 ClF- clorine monofluoride anion 2ΣC∞v
863 ClF+ clorine monofluoride cation 2ΠC∞v
864 Cl2 Chlorine diatomic 1ΣgD∞h
865 Cl2- chlorine diatomic anion 2ΣuD∞h
866 Cl2+ chlorine diatomic cation 2ΠgD∞h
867 BrF Bromine monofluoride 1ΣC∞v
868 BrF- bromine fluoride anion 2ΣC∞v
869 BrF+ bromine fluoride cation 2ΠC∞v
870 BrCl- bromine chloride anion 2ΣC∞v
871 BrCl+ bromine chloride cation 2ΠC∞v
872 Br2 Bromine diatomic 1ΣgD∞h
873 Br2- bromine diatomic anion 2ΣuD∞h
874 Br2+ bromine diatomic cation 2ΠgD∞h
875 HCF Fluoromethylene 1A'Cs
876 HCF Fluoromethylene 3A"Cs
877 HCCl Chloromethylene 1A'Cs
878 HCCl Chloromethylene 3A"Cs
879 HSiF fluorosilylene   
880 HSiCl Chlorosilylene   
881 HSiBr monobromosilylene   
882 CHBr bromomethylene 1A'Cs
883 CHBr bromomethylene 3A"Cs
884 HOF Hypofluorous acid 1A'Cs
885 DOCl Hypochlorous acid-d 1A'Cs
886 HOCl hypochlorous acid 1A'Cs
887 HOCl+ hypochlorous acid cation   
888 HOBr Hypobromous acid 1A'Cs
889 HOBr+ Hypobromous acid cation 2A"Cs
890 F2H+ Fluorine, protonated 1A'Cs
891 FHF- Hydrogen difluoride anion 1ΣgD∞h
892 ClFH+ Chlorine fluoride, F-protonated   
893 FClH+ Chlorine fluoride, Cl-protonated   
894 Cl2H+ Chlorine, protonated 1A'Cs
895 CH2Br bromomethyl radical 2A'Cs
896 CH2Br bromomethyl radical   
897 CH2F fluoromethyl radical 2ACs
898 CH2F+ fluoromethyl cation   
899 CH2Cl+ chloromethyl cation   
900 CH2Cl chloromethyl radical 2A'Cs
901 CH2Cl chloromethyl radical 2B1C2v
902 NH2F monofluoroamine 1A'Cs
903 NH2Cl chloramine 1A'Cs
904 H2F2 Hydrogen fluoride dimer 1AgCs
905 CH3F+ methyl fluoride cation   
906 CD3F methylfluoride-d3 1A1C3v
907 CH3F Methyl fluoride 1A1C3v
908 CD3Cl methyl chloride d3 1A1C3v
909 CH3Cl Methyl chloride 1A1C3v
910 CH3Cl+ Methyl chloride cation   
911 SiH3F monofluorosilane 1A1C3v
912 SiH3Cl chlorosilane 1A1C1
913 CH3Br methyl bromide 1A1C3v
914 GeH3F monofluorogermane   
915 GeH3Cl monochlorogermane   
916 SiH3Br bromosilane 1A1C3v
917 NH3Cl+ protonated monochloroammonia   
918 CH3ClH+ methyl chloride, protonated   
919 NH4Cl Ammonium chloride   
920 LiNe+ Lithium Neon cation   
921 Ne2 Neon diatomic 1ΣgD∞h
922 Ne2+ Neon diatomic cation 2ΣuD∞h
923 Ar2 Argon diatomic 1SgD∞h
924 Ar2+ Argon diatomic cation 2ΣuD∞h
925 Li3 Lithium trimer 2B2C2v
926 Li3+ Lithium trimer cation 1A1'D3h
927 C3 carbon trimer 1ΣgD∞h
928 C3 carbon trimer 1A1C2v
929 C3+ carbon trimer cation 2ΣuD∞h
930 C3+ carbon trimer cation 2B2C2v
931 SiC2 Silicon dicarbide   
932 C3H3 cyclopropenyl radical 2A'Cs
933 C3H3 Propargyl radical 2B1Cs
934 C3H3- Propargyl anion 1A1C2v
935 C3H3+ cyclopropenyl cation 1A1D3h
936 C3H3+ Propargyl cation 1A1C2v
937 C3H4 cyclopropene 1A1C2v
938 CH2CCH2 allene 1A1D2d
939 CH3CCH propyne 1A'C3v
940 C3H5 Allyl radical 2A2C2v
941 C3H5+ Allyl cation 1A1C2v
942 CH3CHCH 1-propenyl radical 2A'Cs
943 Zn(CH3)2 dimethyl zinc 1A1'D3h
944 Zn(CH3)2 dimethyl zinc 1A1GD3d
945 C3H6 Cyclopropane 1A1'D3h
946 CH2CHCH3 Propene 1A'Cs
947 C3H7 n-Propyl radical 2A"C1
948 C3H7+ cyclopropane, protonated   
949 CH3CHCH3 Isopropyl radical 2AC2
950 CH3CHCH3+ Isopropyl cation 1AC2
951 C3H8 Propane 1A1C2v
952 SiH2(CH3)2 dimethylsilane 1A1C2v
953 Si3H8 trisilane   
954 LiCN lithium cyanide 1ΣC*V LiCN
955 LiCN lithium cyanide 1A'Cs
956 LiCN lithium cyanide 1ΣC*V LiNC
957 NaCN Sodium Cyanide 1ΣC∞v
958 NaCN Sodium Cyanide 1ACs
959 NaCN Sodium Cyanide 1ΣC∞v
960 KCN Potassium cyanide 1ΣC∞v
961 KCN Potassium cyanide 1ΣC∞v
962 KCN Potassium cyanide 1A'Cs
963 ZnCN Zinc monocyanide 2ΣC∞v
964 ZnNC Zinc isocyanide 2ΣC∞v
965 AlCN Aluminum monocyanide   
966 AlNC Aluminum isocyanide   
967 CN2 3H-Diazirin-3-ylidene 1A1C2v
968 CNN Diazocarbene   
969 NCN Cyanoimidogen 3ΣgD∞h
970 NCN Cyanoimidogen 1ΣgD∞h
971 N3 azide radical 2ΠgD∞h
972 N3- azide anion 1ΣGD∞h
973 N3+ azide cation 3ΣgD∞h
974 N3+ azide cation 3ΣC∞v
975 HCCN cyanomethylene 3A"Cs
976 HCCN cyanomethylene 3ΣC∞v
977 HCCN cyanomethylene   
978 HN3 hydrogen azide 1A'Cs
979 HN3+ Hydrazoic acid cation   
980 HNCNH diiminomethane 1AC2
981 CH2N2 diazirine 1A1C2v
982 CH2NN diazomethane 1A1C2v
983 NH2CN cyanamide 1A'Cs
984 NH2CN cyanamide 1A1C2v
985 HNNNH+ 1,2-Triazadienium   
986 NH2NN+ hydrazoic acid, protonated   
987 CH3CN Acetonitrile 1A1C3v
988 CH3CN- acetonitrile anion 2EC3v
989 CH3CN- acetonitrile anion 2A'Cs
990 CH3CN+ Acetonitrile cation 2EC3v
991 CH3CN+ Acetonitrile cation 2A"Cs
992 CH3NC methyl isocyanide 1A1C3v
993 CHNCH2 2H-Azirine   
994 CHNHCH 1H-Azirine   
995 H2CCNH Ethenimine   
996 H2CNCH methyleneaminomethylene   
997 HCCNH2 Ethynamine   
998 HCNCH2+ 2H-Azirine cation   
999 HNCNH2+ diiminomethane, protonated 1A'Cs
1000 NCNH3+ Cyanamide, protonated 1A1C3v
1001 NH2CNH+ cyanamide, cn protonated   
1002 NH3CN+ cyanamide, amine protonated   
1003 CH2CHNH vinylazine 2A"CS cis
1004 CH2CHNH vinylazine 2A"CS trans
1005 CH3CHN methylmethaniminyl radical 2A'Cs
1006 NHCHNH2 aminomethanimine 1AC1
1007 C2H5N Aziridine 1A'C1
1008 CH2CHNH2 aminoethene 1AC1
1009 CH2NCH3 N-methylmethanimine 1A'Cs
1010 CH3CHNH ethanimine 1A'CS NH up
1011 CH3CHNH ethanimine 1A'CS NH down
1012 C2H5NH+ Protonated Aziridine 1A1C2v
1013 C2H6N+ aziridine, protonated 1A1C2v
1014 NH2CH2NH2 diaminomethane 1A1C2v
1015 CH3CH2NH2 Ethylamine 1A'Cs
1016 CH3CH2NH2 Ethylamine   
1017 CH3NHCH3 Dimethylamine 1A'Cs
1018 CH3PHCH3 dimethylphosphine 1A'Cs
1019 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1020 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1021 Li2O dilithium oxide 1ΣgD∞h
1022 Li2O+ dilithium oxide cation 2ΠD∞h
1023 Li2S dilithium sulfide 1ΣGD∞h
1024 Li2S dilithium sulfide 1A1C2v
1025 Na2O disodium monoxide 1ΣgLinear
1026 Na2O disodium monoxide 1A1C2v
1027 Na2S Sodium sulfide   
1028 Na2S Sodium sulfide   
1029 LiO2 Lithium dioxide   
1030 NaO2 Sodium superoxide   
1031 CCO Dicarbon monoxide 3ΣC∞v
1032 CCO Dicarbon monoxide 1ΠC∞v
1033 CNO- fulminate 1ΣC∞v
1034 NCO isocyanato radical 2ΠC∞v
1035 NCO- cyanate 1ΣC∞v
1036 SCN thiocyanato radical 2ΠC∞v
1037 BO2 Boron dioxide 2A'D∞h
1038 BO2- Boron dioxide anion 1ΣgD∞h
1039 BO2+ Boron dioxide cation 3ΣgD∞h
1040 N2O Nitrous oxide 1ΣC∞v
1041 N2O- Nitrous oxide anion 2A'Cs
1042 N2O+ Nitrous oxide cation 2ΠC∞v
1043 NNS Nitrogen sulfide 1ΣC∞v
1044 PPO Phosphorus oxide phosphide 1ΣC∞v
1045 CO2 Carbon dioxide 1ΣgD∞h
1046 CO2- Carbon dioxide anion 2A1C2v
1047 CO2+ Carbon dioxide cation 2ΠgD∞h
1048 CO2+ Carbon dioxide cation 2ΠC∞v
1049 OCS Carbonyl sulfide 1ΣC∞v
1050 OCS+ Carbonyl sulfide cation 2ΠC∞v
1051 SiO2 silicon dioxide 1ΣgD∞h
1052 CS2 Carbon disulfide 1ΣgD∞h
1053 CS2- Carbon disulfide anion 2A1C2v
1054 CS2+ Carbon disulfide cation 2ΠD∞h
1055 TiO2 Titanium dioxide 1A1C2v
1056 SiS2 Silicon disulfide 1ΣGD∞h
1057 GeO2 Germanium dioxide 1ΣgD∞h
1058 OCSe Carbonyl selenide 1ΣC∞v
1059 SCSe Carbon sulfide selenide   
1060 GeS2 Germanium disulfide 1ΣGD∞h
1061 CSe2 Carbon diselenide 1A1D∞h
1062 NO2 Nitrogen dioxide 2A1C2v
1063 NO2- Nitrogen dioxide anion 1A1C2v
1064 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1065 NSO sulfinyl amidogen   
1066 PO2 Phosphorus dioxide 2A1C2v
1067 PO2- Phosphorus dioxide anion 1A1C2v
1068 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1069 SNO Nitrogen oxide sulfide   
1070 AsO2 Aresenic dioxide 2A1C2v
1071 O3 Ozone 1A1Cs
1072 O3- Ozone anion 2B1C2v
1073 O3- Ozone anion  Cs
1074 O3+ Ozone cation 2A1C2v
1075 SO2 Sulfur dioxide 1A1C2v
1076 SO2- Sulfur dioxide anion 2B1C2v
1077 SO2+ Sulfur dioxide cation 2A1C2v
1078 SSO Disulfur monoxide 1A'Cs
1079 S3 Sulfur trimer 1A1C2v
1080 S3 Sulfur trimer   
1081 S3- Sulfur trimer anion 2B1C2v
1082 S3+ Sulfur trimer cation 2B2C2v
1083 SeO2 Selenium dioxide 1A1C2v
1084 SeO2+ Selenium dioxide cation 2A1C2v
1085 HCCO ketenyl radical 2ΠC∞v
1086 HCCO ketenyl radical 2A"Cs
1087 HCNO fulminic acid 1ΣC∞v
1088 HCNO fulminic acid 1A'Cs
1089 HNCO Isocyanic acid 1A'Cs
1090 HOCN cyanic acid 1A'Cs
1091 HNCS Isothiocyanic acid   
1092 HSCN thiocyanic acid 1A'Cs
1093 HCO2- formate anion 1A1C2v
1094 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1095 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1096 HCOO formate neutral radical 2A'Cs
1097 HOCO Hydrocarboxyl radical 1A'cis
1098 HOCO Hydrocarboxyl radical 1A'trans
1099 HOCO+ Hydrocarboxyl cation 1A'Cs
1100 HNO2 Nitrous acid 1A'Cs
1101 HNO2+ nitrous acid cation 2A'Cs
1102 O3H+ protonated ozone 1A'Cs
1103 O3H+ protonated ozone   
1104 SO2H+ protonated sulfur dioxide 1A'Cs
1105 C2H2O Oxirene 1A1C2v
1106 CH2CO Ketene 1A1C2v
1107 CH2CO+ Ketene cation 2B1C2v
1108 HCCOH ethynol 1A'Cs
1109 CH2CS Thioketene   
1110 Be(OH)2 Beryllium hydroxide   
1111 Be(OH)2 Beryllium hydroxide   
1112 Mg(OH)2 Magnesium dihydroxide 1AC2
1113 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1114 NH2NO Nitrosamide 1AC1
1115 CH2O2 Dioxirane 1A1C2v
1116 H2COO Dioxymethyl radical 2A'Cs
1117 H2COO+ dioxymethyl cation 2A'Cs
1118 HCOOH Formic acid 1A'Cs
1119 HCOOH Formic acid   
1120 H2O3 Hydrogen trioxide 1AC2
1121 HSSSH trisulfane 1AC2
1122 HSSSH trisulfane 1A'Cs
1123 NaOCH3 Sodium methoxide 1A1C3v
1124 CH2BOH hydroxy(methylene)borane 1A'Cs
1125 BH3CO Borane carbonyl 1A1C3v
1126 CH3BO Borane, methyloxo- 1A1C3v
1127 CH2CHO Vinyloxy radical 2A"Cs
1128 CH2COH+ ketene, protonated   
1129 CH3CO Acetyl radical 2A'Cs
1130 CH3CO- Acetyl anion 1A'Cs
1131 CH3CO+ acetyl cation 1A1C3v
1132 CH2NOH formaldoxime 1A'Cs
1133 CH3NO nitrosomethane 1A'Cs
1134 CHONH2 formamide 1A'Planar
1135 CHONH2 formamide 1ANon-Planar
1136 CNOH3 1,2-oxaziridine 1AC1
1137 HOCHNH hydroxymethylimine 1A'CS H all up
1138 HOCHNH hydroxymethylimine 1A'CS OH down
1139 HOCHNH hydroxymethylimine 1A'CS CH up
1140 CHSNH2 thioformamide   
1141 NHCHSH Methanimidothioic acid   
1142 CH2OOH CH2OOH radical 2AC1
1143 CH3OO methylperoxy radical 2A"Cs
1144 CH3OO- methylperoxy anion 1A'Cs
1145 CH3OO+ methylperoxy cation 1A'Cs
1146 CH3OO+ methylperoxy cation 1A'CS eclipsed
1147 C2H4O Ethylene oxide 1A1C2v
1148 C2H4O+ ethylene oxide cation   
1149 CH2CHOH ethenol 1A'Cs
1150 CH3CHO Acetaldehyde 1A'Cs
1151 CH3CHO+ acetaldehyde cation   
1152 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1153 C2H4S Thiirane 1A1C2v
1154 CH2CHSH Ethenethiol   
1155 CH3CHS Thioacetaldehyde 1A'C1
1156 H2CONH2+ protonated formamide 1A'Cs
1157 NH2CHOH+ Formamide, O-protonated   
1158 CH2(OH)2 methanediol 1AC2
1159 CH3OOH Methyl peroxide 1AC1
1160 CH3SSH Hydrogen methyl disulfide   
1161 HSCH2SH Methanedithiol   
1162 H2OH2CO water formaldehyde dimer 1AC1
1163 C2H4OH+ ethylene oxide, protonated 1A'Cs
1164 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1165 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1166 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1167 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1168 NH2CH2OH aminomethanol   
1169 CH3CH2OH Ethanol 1A'Cs
1170 CH3OCH3 Dimethyl ether 1A1C2v
1171 CH3CH2SH ethanethiol 1A'Cs
1172 CH3CH2SH ethanethiol 1AC1
1173 CH3SCH3 Dimethyl sulfide 1A1C2v
1174 CH3SCH3+ dimethyl sulfide cation   
1175 CH3SeCH3 dimethylselenide 1A1C2v
1176 CH3OHH2O methanol water dimer 1A'C1
1177 H2OCH3OH water methanol dimer 1AC1
1178 CuF2 Copper difluoride 2ΠgD∞h
1179 ZnF2 Zinc difluoride 1ΣGD∞h
1180 CNF iso cyanogen fluoride 1ΣC∞v
1181 FCN Cyanogen fluoride 1ΣC∞v
1182 ClCN chlorocyanogen 1ΣC∞v
1183 BrCN Cyanogen bromide 1ΣC∞v
1184 FBO Boron monofluoride monoxide   
1185 BeF2 Beryllium fluoride 1ΣgD∞h
1186 MgF2 Magnesium fluoride 1ΣgD∞h
1187 BeCl2 Beryllium chloride 1ΣgD∞h
1188 MgCl2 Magnesium dichloride 1ΣgC2v
1189 CaCl2 Calcium Chloride 1ΣgD∞h
1190 ZnCl2 Zinc dichloride 1ΣGD∞h
1191 BeBr2 Beryllium bromide   
1192 CaBr2 Calcium dibromide   
1193 CaF2 Calcium difluoride 1ΣgC2v
1194 FCO Carbonyl fluoride 2A'Cs
1195 FCO+ Carbonyl fluoride cation 1ΣC∞v
1196 ClCO carbonyl monochloride 2A'Cs
1197 BF2 Boron difluoride radical 2A1C2v
1198 FNO Nitrosyl fluoride 1A'Cs
1199 ClNO Nitrosyl chloride 1A'Cs
1200 FNS Thionitrosyl fluoride 1A'Cs
1201 FSN Thiazyl fluoride 1A'Cs
1202 OPCl Phosphorus oxychloride   
1203 BrNO Nitrosyl bromide 1A'Cs
1204 CF2 Difluoromethylene 1A1D∞h
1205 CF2 Difluoromethylene 3B1C2v
1206 CF2- Difluoromethylene anion 2B1C2v
1207 CF2+ Difluoromethylene cation 2A1C2v
1208 CFCl chlorofluoromethylene 1A'Cs
1209 SiF2 Silicon difluoride 1A1C2v
1210 SiF2 Silicon difluoride 3B1C2v
1211 SiF2+ Silicon difluoride cation 2A1C2v
1212 CCl2 dichloromethylene 1A1C2v
1213 CCl2- dichloromethylene anion 2B1C2v
1214 CCl2+ dichloromethylene cation 2A1C2v
1215 SiCl2 Dichlorosilylene 1A1C2v
1216 GeF2 Germanium difluoride 1A1C2v
1217 GeCl2 Germanium dichloride 1A1C2v
1218 CBr2 dibromomethylene 1A1C2v
1219 CBr2 dibromomethylene 3B1C2v
1220 FOO Dioxygen monofluoride radical 2A"Cs
1221 FOO+ Fluorine dioxide cation   
1222 ClOO chloroperoxy radical 2A"Cs
1223 ClOO+ chloroperoxy cation 1A'Cs
1224 OClO Chlorine dioxide 2B1D∞h
1225 OClO- Chlorine dioxide anion 1A'Cs
1226 OClO+ Chlorine dioxide cation 1A1C2v
1227 ClSO Sulfur chloride oxide 2A"Cs
1228 ClS2 Sulfur chloride 2A"Cs
1229 BrOO Bromine dioxide   
1230 OBrO Bromine dioxide radical 2B1C2v
1231 NF2 Difluoroamino radical 2B1C2v
1232 NF2+ Difluoroamino cation 1A1C2v
1233 PF2 Phosphorus difluoride   
1234 PF2+ Phosphorus difluoride cation   
1235 FClO chlorosyl fluoride 1A'Cs
1236 F2O Difluorine monoxide 1A1C2v
1237 ClOF Chlorine hypofluorite 1A'Cs
1238 SF2 sulfur difluoride 1A1C2v
1239 SF2- sulfur difluoride anion 2A'Cs
1240 SF2- sulfur difluoride anion 2ΠD∞h
1241 SF2+ sulfur difluoride cation 2B1C2v
1242 Cl2O Dichlorine monoxide 1A1C2v
1243 SCl2 Sulfur dichloride 1A1C2v
1244 SeF2 Selenium difluoride   
1245 BrOCl Bromine hypochlorite 1A'Cs
1246 SeCl2 Selenium Dichloride   
1247 SBr2 Sulfur dibromide   
1248 SeBr2 Selenium dibromide   
1249 BrOBr Bromine oxide 1A1C2v
1250 F3- trifluoride anion 1ΣgD∞h
1251 Cl3- trichloride anion 1ΣgD∞h
1252 Br3- tribromide anion   
1253 SFCl Sulfur chloride fluoride   
1254 HCCF Fluoroacetylene 1ΣC∞v
1255 HCCCl Chloroacetylene 1ΣC∞v
1256 HCCBr bromoacetylene 1ΣC∞v
1257 HFCO formyl fluoride 1A'Cs
1258 HFCO+ formyl fluoride cation 2A'Cs
1259 COHCl Formyl chloride 1A'Cs
1260 COHBr Formyl bromide 1A'Cs
1261 BHF2 Difluoroborane 1A1C2v
1262 BHCl2 Borane, dichloro- 1A1C2v
1263 CHCl2 dichloromethyl radical 2B1C2v
1264 CHCl2 dichloromethyl radical 2A'Cs
1265 CHF2 difluoromethyl radical 2ACs
1266 CHF2+ difluoromethyl cation   
1267 CHFCl Chlorofluoromethyl radical   
1268 CHFCl+ Chlorofluoromethyl cation   
1269 CHCl2+ dichloromethyl cation   
1270 CHBr2 dibromomethyl radical   
1271 HOClO Chlorous acid 1AC1
1272 NHF2 difluoramine   
1273 NHCl2 dichloroamine   
1274 CH2F2 Methane, difluoro- 1A1C2v
1275 CH2FCl fluorochloromethane 1A'Cs
1276 SiH2F2 difluorosilane   
1277 CH2Cl2 Methylene chloride 1A1C2v
1278 CH2BrF Methane, bromofluoro- 1A'Cs
1279 CH2BrCl Methane, bromochloro- 1A'Cs
1280 CH2Br2 dibromomethane 1A1C2v
1281 SiH2Cl2 dichlorosilane 1A1C2v
1282 CH3MgBr Methyl Magnesium Bromide   
1283 CH2CHF Ethene, fluoro- 1A'Cs
1284 CH2CHF+ fluoroethene cation 2A"Cs
1285 C2H3Cl Ethene, chloro- 1A'Cs
1286 C2H3Br vinyl bromide 1A'Cs
1287 CH2FOH fluoromethanol   
1288 CH3OCl methyl hypochlorite 1A'Cs
1289 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1290 CHClCH3 1-chloroethyl radical 2AC1
1291 C2H5F fluoroethane 1A'Cs
1292 CH3CH2Cl Ethyl chloride 1A'Cs
1293 C2H5Br Ethyl bromide 1A'Cs
1294 KrF2 Krypton difluoride 1ΣGD∞h
1295 B4H10 Tetraborane(10) 1A1C2v
1296 C4 Carbon tetramer 3ΣgD∞h
1297 C4 Carbon tetramer   
1298 C4+ Carbon tetramer cation 2ΠgD∞h
1299 C4H2 Diacetylene 1ΣgD∞h
1300 C4H2+ diacetlyene cation 2ΠgD∞h
1301 C2H3CCH 1-Buten-3-yne 1A'C1
1302 C4H4 cyclobutadiene 1AgD2h
1303 C4H4 Tetrahedrane   
1304 H2CCCCH2 Butatriene 1AgD2h
1305 C4H6 1-Methylcyclopropene 1AC1
1306 C4H6 Cyclobutene 1A1C2v
1307 C4H6 Methylenecyclopropane 1A1C2v
1308 CH2CCHCH3 1,2-Butadiene 1A'C1
1309 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1310 CH2CHCHCH2 1,3-Butadiene 1AC2
1311 CH3CCCH3 2-Butyne 1A1'D3h
1312 CHCCH2CH3 1-Butyne 1A'Cs
1313 CH3CHCHCH2 methylallyl radical 2A"Cs
1314 C4H8 methylcyclopropane 1A'Cs
1315 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1316 CH2CHCH2CH3 1-Butene 1AC1
1317 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1318 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1319 Al(CH3)3 trimethyl aluminum 1A'C3h
1320 C(CH3)3 Tert-butyl radical 2A"C3v
1321 CH2CH(CH3)2 Isobutyl radical 2A'C1
1322 CH3CHCH2CH3 2-Butyl radical 1AC1
1323 CH3CH(CH3)CH3 Isobutane 1A1C3v
1324 CH3CH2CH2CH3 Butane 1AgAnti
1325 CH3CH2CH2CH3 Butane 1AGauche
1326 SiH(CH3)3 trimethylsilane 1A1C3v
1327 Li3N trilithium nitride 1A'D3h
1328 Li3N trilithium nitride 1A1C3v
1329 C2N2 Cyanogen 1ΣgD∞h
1330 C2N2+ Cyanogen cation 2ΠgD∞h
1331 P4 Phosphorus tetramer 1A1Td
1332 As4 Arsenic tetramer 1A1Td
1333 HCCCN Cyanoacetylene 1ΣC∞v
1334 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1335 H2CNCN cyanamide, methylene   
1336 HNCCNH Ethenediimine   
1337 C3H3N acrylonitrile 1A'Cs
1338 C3H3N+ acrylonitrile cation 2A"Cs
1339 CH3N3 methyl azide 1A'Cs
1340 NH2CCNH2 Diaminoacetylene 1AC2
1341 NH2CH2CN Aminoacetonitrile 1A'Cs
1342 CH3NHN2+ methyl azide, protonated 1AC1
1343 C2H5CN ethyl cyanide 1A'Cs
1344 CH5N3 Guanidine 1AC1
1345 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1346 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1347 H2NCHCHNH2 diaminoethylene   
1348 CH6N3+ guanidinium 1A1'D3h
1349 CH6N3+ guanidinium 1A1D3
1350 C3H7N Cyclopropylamine 1A'C1
1351 CH7N3 triaminomethane   
1352 C4H8 cyclobutane 1A1D2d
1353 C2H8N2 Ethylenediamine 1AgC2h
1354 CH3NHNHCH3 dimethyl hydrazine 1AC2
1355 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1356 N(CH3)3 Trimethylamine 1A1C3v
1357 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1358 P(CH3)3 trimethylphosphine 1A1C3v
1359 N(SiH3)3 trisilylamine   
1360 As(CH3)3 trimethyl arsine 1A1C3v
1361 (CH3)3NH+ protonated trimethyl amine   
1362 C3H7NH3+ n-propylamine, protonated 1A'Cs
1363 Na2O2 disodium dioxide   
1364 K2O2 dipotassium dioxide   
1365 C3O Tricarbon monoxide 1ΣC∞v
1366 B2O2 Diboron dioxide 1ΣgD∞h
1367 ONNO NO dimer 1Agtrans C2H
1368 ONNO NO dimer 1A1cis C2V
1369 S2N2 Disulfur dinitride 1AGD2h
1370 CO3-- carbonate 1A1'D3h
1371 CS3-- Carbonotrithioate   
1372 NO3 Nitrogen trioxide 2A1'all bonds equal
1373 NO3- nitrate anion 1A1'D3h
1374 NO3+ nitrogen trioxide cation 1A1C2v
1375 NO3+ nitrogen trioxide cation 1A1'D3h
1376 SO3 Sulfur trioxide 1A1'D3h
1377 SO3- Sulfur trioxide anion 2A1pyramidal
1378 SO3- Sulfur trioxide anion 2A2"planar
1379 SO3-- Sulfate dianion   
1380 SO3+ Sulfur trioxide cation 2A2'D3h
1381 SeO3 selenium trioxide 1A1'D3h
1382 S4 Sulfur tetramer   
1383 S4 Sulfur tetramer   
1384 S4 Sulfur tetramer   
1385 HCO3- bicarbonate anion 1A'Cs
1386 HNO3 Nitric acid 1A'Cs
1387 NH2NO2 nitramide 1A'Cs
1388 C3H2O Propadienal   
1389 C3H2O Propadienal   
1390 C2H2O2 Ethanedial 1AgC2h
1391 C2H2O2+ Ethanedial cation 2AGC2h
1392 H2CO3 Carbonic acid 1A1C2v
1393 H2NO3+ Nitric Acid, Protonated 1A1C2v
1394 H2SO3 Sulfurous acid 1A'Cs
1395 CH3NCO methylisocyante   
1396 HOCH2CN cyanomethanol   
1397 CH3COO- acetate anion 1A'eclipsed
1398 CH3NO2 Methane, nitro- 1A'Cs
1399 CH3ONO Methyl nitrite 1A'C1
1400 NH2COOH Carbamic acid 1A'Cs
1401 NH2COOH Carbamic acid 1AC1
1402 H3BO3 Boric acid 1A'C3h
1403 H3AlO3 Aluminum hydroxide   
1404 H3CO3+ carbonic acid, protonated 1A'C3h
1405 C3H4O 2-Propyn-1-ol 1A'Cs
1406 C3H4O allenol 1A'Cs
1407 C3H4O Cyclopropanone 1A1C2v
1408 C3H4O Methylketene 1A'Cs
1409 CH2CHCHO Acrolein 1A'Cs
1410 CH2CHCHO Acrolein   
1411 NH2CONH2 Urea 1AC2
1412 NH2CONH2 Urea 1A'Cs
1413 NH2CONH2 Urea 1A1C2v
1414 NH2CONH2+ Urea cation 2A2C2
1415 NH2CSNH2 Thiourea 1AC2
1416 C2H4O2 1,3-dioxetane 1AgD2h
1417 CH3COOH Acetic acid 1A'Cs
1418 CH3OCHO methyl formate 1A'Cs
1419 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1420 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1421 NH3COOH+ protonated Carbamic acid 1A'Cs
1422 H2OHCOOH Water formic acid dimer 1 1AC1
1423 H2OHCOOH Water formic acid dimer 2 1AC1
1424 HCOOHH2O Formic acid water dimer 1AC1
1425 HOCH2OOH hydroxy methyl peroxide 1AC1
1426 CH3COCH2 Acetonyl radical 2A"Cs
1427 CH2C(OH)NH2 1-amino vinyl alchohol   
1428 CH3C(OH)=NH Ethaninidic acid   
1429 CH3CHNOH Acetaldoxime 1A'CS trans
1430 CH3CHNOH Acetaldoxime 1A'CS cis
1431 CH3CONH2 Acetamide 1A'C1
1432 HCONHCH3 N-methylformamide 1A'CS cis
1433 HCONHCH3 N-methylformamide 1A'CS trans
1434 CH3CSNH2 Ethanethioamide   
1435 CH5N2O+ urea, N-protonated 1A'Cs
1436 H2NCOHNH2+ urea, protonated 1A'Cs
1437 C2H5OO ethylperoxy radical 2A'Cs
1438 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1439 C3H5OH Cyclopropanol 1AC1
1440 C3H6O 2-Propen-1-ol 1AC1
1441 C3H6O Acetone enol 1A'Cs
1442 C3H6O Oxetane 1A1C2v
1443 C3H6O Oxetane 1A'Cs
1444 C3H6O Propylene oxide 1AC1
1445 CH3CH2CHO Propanal 1A'Cs
1446 CH3COCH3 Acetone 1A1C2v
1447 CH3COCH3 Acetone 1AC2
1448 CH3COCH3 Acetone 3A"Cs
1449 CH3COCH3- acetone anion 2A'Cs
1450 C3H6S Thietane 1A'Cs
1451 C3H6S Thiirane, methyl- 1AC1
1452 CH3CSCH3 Thioacetone 1A1C2v
1453 C2H6O2 1,2-Ethanediol 1AgC2h
1454 CH3OOCH3 dimethylperoxide 1AgC2h
1455 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1456 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1457 CH3SSCH3 Disulfide, dimethyl 1AC2
1458 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1459 C3H7OH 1-Propanol 1A'Cs
1460 C3H7OH 1-Propanol   
1461 CH3CHOHCH3 Isopropyl alcohol 1AC1
1462 CH3OC2H5 Ethane, methoxy- 1A'Cs
1463 C3H7SH 1-Propanethiol 1A'Cs
1464 CH3CHSHCH3 2-Propanethiol 1A'Cs
1465 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1466 H2OCH3OCH3 water dimethylether dimer 1AC1
1467 Li2F2 Lithium fluoride dimer   
1468 Na2Cl2 Disodium dichloride 1AgC2h
1469 C2F2 difluoroacetylene 1ΣgD∞h
1470 C2Cl2 dichloroacetylene 1ΣgC2h
1471 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1472 FNO2 Nitryl fluoride 1A1C2v
1473 FONO Nitrosyl hypofluorite 1A'CS cis
1474 ClNO2 Nitryl chloride 1A1C2v
1475 ClONO chlorine nitrite 1A'CS cis
1476 BrONO Bromine nitrite 1A'CS trans
1477 N2F2 (Z)-Difluorodiazene 1A1C2v
1478 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1479 CF2O Carbonic difluoride 1A1C2v
1480 CF2O+ Carbonic difluoride cation   
1481 COFCl Carbonic chloride fluoride 1A'Cs
1482 CCl2O Phosgene 1A1C2v
1483 Cl2CS Thiophosgene 1A1C2v
1484 COBr2 Carbonic dibromide 1A1C2v
1485 BF3 Borane, trifluoro- 1A'D3h
1486 BF3- Borane, trifluoro- anion 2A1C3v
1487 BF3+ boron trifluoride cation 2A2'D3h
1488 BF3+ boron trifluoride cation 2B2C2v
1489 BF3+ boron trifluoride cation   
1490 AlF3 Aluminum trifluoride 1A1'D3h
1491 BClF2 Chlorodifluoroborane   
1492 AlF2Cl Aluminum chloride difluoride 1A1C2v
1493 ScF3 Scandium trifluoride 1A1'D3h
1494 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1495 BCl3 Borane, trichloro- 1A1'D3h
1496 BCl3+ Boron Trichloride cation   
1497 GaF3 Gallium trifluoride 1A1'D3h
1498 AlCl3 Aluminum trichloride 1A1'D3h
1499 GaCl3 Gallium trichloride 1A1'D3h
1500 BBr3 Boron tribromide 1A1'D3h
1501 ClO3- chlorate anion 1A1C3v
1502 CF3 Trifluoromethyl radical 2A1C3v
1503 CF3- Trifluoromethyl anion 1A1C3v
1504 CF3+ Trifluoromethyl cation 1A1'D3h
1505 CF2Cl difluorochloromethyl radical   
1506 SiF3 Silicon trifluoride radical 2A1C3v
1507 SiF3+ Silicon trifluoride cation 1A1'D3h
1508 CFCl2 dichlorofluoromethyl radical   
1509 CCl3 Trichloromethyl radical 2A1C3
1510 CCl3- Trichloromethyl anion 1A1C3v
1511 CCl3+ Trichloromethyl cation 1A1'D3h
1512 SiCl3 trichlorosilyl radical 2A1C3v
1513 SiCl3+ trichlorosilyl cation 1A1'D3h
1514 CBr3 tribromomethyl radical   
1515 FOOF Perfluoroperoxide 1AC2
1516 ClO2F Chloryl fluoride 1A'Cs
1517 F2SO Thionyl Fluoride 1A'Cs
1518 ClOOCl Dichlorine dioxide 1AC2
1519 FSSF Difluorodisulfane 1AC2
1520 S2F2 Thio-thionyl fluoride 1A'Cs
1521 SOCl2 thionyl chloride 1A'Cs
1522 SSCl2 Thiothionyl chloride   
1523 SeOCl2 selenium oxychloride 1A'Cs
1524 NF3 Nitrogen trifluoride 1A1C3v
1525 NF3- Nitrogen trifluoride anion 2A1C3v
1526 NF3- Nitrogen trifluoride anion 2ACs
1527 NF3+ Nitrogen trifluoride cation 2A1C3v
1528 PF3 Phosphorus trifluoride 1A1C3v
1529 NCl3 nitrogen trichloride 1A1C3v
1530 AsF3 Arsenic trifluoride 1A1C3v
1531 PCl3 Phosphorus trichloride 1A1C3v
1532 AsCl3 Arsenous trichloride 1A1C3v
1533 NBr3 Nitrogen Tribromide 1A1C3v
1534 PBr3 Phosphorus tribromide 1A1C3v
1535 ClSSCl Disulfur dichloride 1AC2
1536 SF3 Sulfur trifluoride 2A'Cs
1537 ClF3 Chlorine trifluoride 1A1'D3h
1538 ClF3 Chlorine trifluoride 1A1C2v
1539 BrF3 Bromine trifluoride 1A1C2v
1540 HClO3 Chloric Acid 1A'Cs
1541 HClO3 Chloric Acid 1AC1
1542 CHF3 Methane, trifluoro- 1A1C3v
1543 CHF2Cl difluorochloromethane 1A'Cs
1544 SiHF3 trifluorosilane   
1545 CHFCl2 fluorodichloromethane 1A'Cs
1546 CDCl3 trichloromethane-d 1A1C3v
1547 CHCl3 Chloroform 1A1C3v
1548 CHBrF2 Methane, bromodifluoro- 1A'Cs
1549 SiHCl3 Trichlorosilane 1A1C3v
1550 CHFClBr fluorochlorobromomethane 1AC1
1551 CHBrCl2 Methane, bromodichloro- 1A'Cs
1552 CHBr2F dibromofluoromethane   
1553 CHClBr2 Methane, dibromochloro- 1A'Cs
1554 CHBr3 bromoform 1A1C3v
1555 NF3H+ protonated nitrogen trifluoride 1A1C3v
1556 AsF3H+ Arsenic trifluoride, protonated   
1557 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1558 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1559 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1560 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1561 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1562 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1563 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1564 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1565 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1566 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1567 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1568 CH3COF Acetyl fluoride 1A'NULL
1569 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1570 CH3COCl Acetyl Chloride 1A'Cs
1571 C2H4F2 1,2-difluoroethane 1AgC2H anti
1572 C2H4F2 1,2-difluoroethane 1AC2 gauche
1573 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1574 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1575 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1576 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1577 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1578 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1579 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1580 CH2BrCH2Cl 1-bromo-2-chloroethane   
1581 CH2BrCH2Cl 1-bromo-2-chloroethane   
1582 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1583 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1584 CH2CHCH2F Allyl Fluoride   
1585 CH2CHCH2F Allyl Fluoride   
1586 CH3CHCHF trans-1-Fluoro-1-propene   
1587 C3H5Cl 1-Propene, 3-chloro- 1AC1
1588 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1589 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1590 CH2FCH2OH 2-fluoroethanol   
1591 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1592 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1593 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1594 CH2FCH2CH3 1-Fluoropropane   
1595 CH3CHFCH3 2-Fluoropropane 1A'Cs
1596 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1597 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1598 CH3CH2CH2Br n-propyl bromide 1A'Cs
1599 CH3CHBrCH3 i-propyl bromide 1A'Cs
1600 B5H9 pentaborane9   
1601 C5H4 pentatetraene   
1602 C5H5 cyclopentadienyl radical 2E1"D5h
1603 C5H5 cyclopentadienyl radical 2B1C2v
1604 C5H5- cylopentadienyl anion 1A1'D5h
1605 C5H6 1,3-Cyclopentadiene 1A1C2v
1606 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1607 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1608 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1609 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1610 C5H6 Cyclopropylacetylene 1A'C1
1611 C5H6 Propellane 1A1D3h
1612 C5H7 1,3-pentadienyl radical 2B1C2v
1613 C5H7 cyclopentenyl radical 2A2C2v
1614 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1615 C5H8 1,2-Pentadiene 1A'C1
1616 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1617 C5H8 1,3-Pentadiene, (E)- 1A'C1
1618 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1619 C5H8 1,4-Pentadiene 1AC2
1620 C5H8 1-pentyne 1A'Cs
1621 C5H8 2,3-Pentadiene 1AC1
1622 C5H8 Bicyclo[1.1.1]pentane   
1623 C5H8 Cyclobutane, methylene- 1A'Cs
1624 C5H8 Cyclopentene 1A'Cs
1625 C5H8 Ethenylcyclopropane 1A'Cs
1626 C5H10 1-Butene, 2-methyl- 1AC1
1627 C5H10 2-Butene, 2-methyl- 1A'Cs
1628 C5H10 2-Pentene, (E)- 1A'Cs
1629 C5H10 2-Pentene, (Z)- 1AC1
1630 C5H10 Cyclopentane 1AC1
1631 C5H10 Cyclopentane   
1632 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1633 CH2CHCH2CH2CH3 1-pentene 1AC1
1634 C5H11 2-Methylbut-2-yl radical 1AC1
1635 C5H12 Butane, 2-methyl- 1AC1
1636 C5H12 Pentane 1A1C2v
1637 C5H12 Propane, 2,2-dimethyl- 1A1Td
1638 Si(CH3)4 tetramethylsilane 1A1Td
1639 N2O3 Dinitrogen trioxide 1A'Cs
1640 C3H2N2 Malononitrile 1A1Cs
1641 CH2N4 1H-Tetrazole 1A'Cs
1642 C3H3N2 imidazolyl radical 2B1C2v
1643 C3H3N2- imidizolyl anion 1A1C2v
1644 C4H4N pyrrolide radical 2A2C2v
1645 C4H4N- pyrrolide anion 1A1C2v
1646 C3H4N2 1H-Imidazole 1A'Cs
1647 C3H4N2 1H-Pyrazole 1A'Cs
1648 C3H4N2 2H-Imidazole 1A1C2v
1649 C3H4N2 4H-Imidazole 1A'Cs
1650 C4H5N (E)-2-Butenenitrile 1A'Cs
1651 C4H5N (Z)-2-Butenenitrile 1A'Cs
1652 C4H5N Cyclopropanecarbonitrile 1A'Cs
1653 C4H5N Pyrrole 1A1C2v
1654 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1655 C4H6N+ pyrrole, beta-protonated 1A'Cs
1656 C4H6N+ pyrrole, protonated 1A1C2v
1657 C3H6N2 3-Aminopropionitrile 1A'Cs
1658 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1659 CH3CH2CH2CN Butanenitrile 1A'Cs
1660 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1661 C5H8 Spiropentane 1A1D2d
1662 C4H9N Cyclobutylamine 1A'Cs
1663 C4H9N Pyrrolidine 1A'Cs
1664 C3H10N2 1,2-Diaminopropane 1AC1
1665 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1666 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1667 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1668 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1669 NH(C2H5)2 diethylamine 1A'Cs
1670 NC4H12+ tetramethyl ammonium cation 1A1Td
1671 C3O2 Carbon suboxide 1ΣGD∞h
1672 C3O2 Carbon suboxide 1A1C2v
1673 C3O2+ Carbon suboxide cation 2ΠUD∞h
1674 C3O2+ Carbon suboxide cation   
1675 B2O3 diboron trioxide   
1676 B2O3 diboron trioxide   
1677 MgCO3 Magnesium Carbonate 1A1C2v
1678 BeCO3 Beryllium Carbonate 1A1C2v
1679 CaCO3 Calcium Carbonate 1A1C2v
1680 ONONO Nitrosyl nitrite 1A1C2v
1681 PO4--- phosphate 1A1Td
1682 SO4-- sulfate 1A1Td
1683 HOONO2 peroxy nitric acid 1AC1
1684 HSO4- bisulfate anion 1A'Cs
1685 C3H2O2 Propiolic acid 1A'Cs
1686 CHOCOOH oxo acetic acid 1A'Cs
1687 CHOOCHO diformyl ether   
1688 H2SO4 Sulfuric acid 1AC1
1689 H2SeO4 Selenic acid 1AC2
1690 C3H3NO Isoxazole 1A'Cs
1691 C3H3NO Oxazole 1A'Cs
1692 C3H3NS Thiazole   
1693 CH3C(O)OO acetyl peroxy radical 1A'Cs
1694 CH3NO3 Methyl nitrate 1A'Cs
1695 H3PO4 Phosphoric Acid 1AC3
1696 C4H4O Furan 1A1C2
1697 C4H4O+ Furan cation 1A1C2
1698 CH3COCCH 3-butyn-2-one 1A'Cs
1699 C4H4S Thiophene 1A1C2v
1700 C4H4Se selenophene   
1701 C3H4O2 β–Propiolactone 1A'Cs
1702 C3H4O2 2-Propenoic acid 1A'Cs
1703 C3H4O2 Methyl glyoxal 1A'Cs
1704 C3H4O2 propanedial 1AC1
1705 C3H4O2 propenalol 1A'Cs
1706 HOCHCCHOH allenediol 1AC2
1707 C2H4O3 1,2,3-trioxolane 1A'Cs
1708 C2H4O3 trioxolane124 1AC2
1709 HOCH2COOH Hydroxyacetic acid 1ACs
1710 HOCH2COOH Hydroxyacetic acid 1AC1
1711 CH2CHCONH2 Acrylamide 1ACs
1712 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1713 CH3OCH2CN Methoxyacetonitrile 1AC1
1714 CH5N3S Hydrazinecarbothioamide 1AC1
1715 H2NCH2COOH Glycine 1A'Cs
1716 CH3SO2NH2 methanesulfonamide 1A'Cs
1717 C4H6O cis-2-butenal 1ACs
1718 C4H6O Cyclobutanone 1A1C2v
1719 C4H6O Furan, 2,3-dihydro- 1AC1
1720 C4H6O Furan, 2,5-dihydro- 1A1Cs
1721 CH2CHOCHCH2 Vinyl ether 1A1C2v
1722 CH2CHOCHCH2 Vinyl ether 1AC1
1723 CHOCHCHCH3 2-Butenal 1A'Cs
1724 C4H6S Thiophene, 2,3-dihydro- 1AC1
1725 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1726 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1727 CH2CHSCHCH2 Divinyl sulfide   
1728 C2H6N2O Urea, methyl- 1AC1
1729 C3H6O2 1,3-Dioxolane 1AC2
1730 C3H6O2 1,3-Dioxolane 1AC1
1731 CH3CH2COOH Propanoic Acid 1A'Cs
1732 CH3COOCH3 methyl acetate 1A'Cs
1733 HCOOC2H5 Ethyl formate 1A'Cs
1734 C2H6O2S Dimethyl sulfone 1A1C2v
1735 CH3SSSCH3 dimethyl trisulfide 1AC2
1736 C3H7NO dimethylformamide 1A'Cs
1737 C3H7NO Propanamide 1A'C1
1738 C2H3OC2H5 Ethene, ethoxy- 1AC1
1739 C4H8O Cyclobutanol 1A'C1
1740 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1741 CH3COCH2CH3 2-Butanone 1A'Cs
1742 CH3COCH2CH3 2-Butanone 1AC1
1743 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1744 CHOCH2CH2CH3 Butanal 1A'Cs
1745 C4H8S Thiophene, tetrahydro- 1AC1
1746 C3H8O2 1,3-Propanediol 1AC1
1747 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1748 C3H8O2 Methane, dimethoxy- 1A1C2v
1749 C3H8O2 Propylene glycol 1AC1
1750 C3H8S2 1,3-Propanedithiol 1A1C1
1751 C4H10O 1-Butanol 1A'Cs
1752 C4H10O 1-Propanol, 2-methyl- 1AC1
1753 C4H10O 2-Butanol, (.+/-.)- 1AC1
1754 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1755 C4H10O Ethoxy ethane 1A1C2v
1756 C4H10O Methyl propyl ether 1AC1
1757 C4H10O Propane, 2-methoxy- 1A'Cs
1758 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1759 C2H5SC2H5 Diethyl sulfide 1A1C2v
1760 C4H9SH 1-Butanethiol   
1761 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1762 CH3C(SCH3)HCH3 Propane, 2-(methylthio)-   
1763 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1764 FNO3 Fluorine nitrate 1A'Cs
1765 ClONO2 Chlorine nitrate 1A'Cs
1766 BrONO2 Bromine nitrate 1A'Cs
1767 TiCl4 Titanium tetrachloride 1A1Td
1768 ClO4- perchlorate anion 1A1Td
1769 BF4- tetrafluoroboron anion 1A1Td
1770 ClFO3 Perchloryl fluoride 1A1Cs
1771 SO2F2 Sulfuryl fluoride 1A1C2v
1772 SO2Cl2 Sulfuryl chloride 1A1C2v
1773 F3NO Nitrogen trifluoride oxide 1A1C3v
1774 F3PO Phosphoryl fluoride 1A1C3v
1775 Cl3PO Phosphoryl chloride 1A1C3v
1776 CF4 Carbon tetrafluoride 1A1Td
1777 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1778 SiF4 Silicon tetrafluoride 1A1Td
1779 CF2Cl2 difluorodichloromethane 1A1C2v
1780 TiF4 Titanium tetrafluoride 1A1Td
1781 CFCl3 Trichloromonofluoromethane 1A1C3v
1782 CF3Br Bromotrifluoromethane 1A1C3v
1783 GeF4 Germanium tetrafluoride 1A1Td
1784 CCl4 Carbon tetrachloride 1A1Td
1785 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1786 SiCl4 Silane, tetrachloro- 1A1Td
1787 CBrCl2F bromodichlorofluoromethane   
1788 CBrCl3 Methane, bromotrichloro- 1A1C3v
1789 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1790 CBr2ClF dibromochlorofluoromethane   
1791 CBr2Cl2 dibromodichloromethane 1A1C2v
1792 CFBr3 fluorotribromomethane 1A1C3v
1793 CBr3Cl tribromochloromethane 1A1C3v
1794 CBr4 Carbon tetrabromide 1A1Td
1795 SiBr4 Silicon tetrabromide 1A1Td
1796 ClOF3 Chlorine trifluoride oxide 1A'Cs
1797 SF4 Sulfur tetrafluoride 1A1C2v
1798 SeF4 Selenium tetrafluoride   
1799 SCl4 Sulfur tetrachloride   
1800 C2HF3 Trifluoroethylene 1A'Cs
1801 C2HF3+ Trifluoroethylene cation 2A"Cs
1802 CHClCCl2 Trichloroethylene 1A'Cs
1803 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1804 HClO4 perchloric acid 1ACs
1805 HSO3F Fluorosulfonic acid 1AC1
1806 CF3OH trifluoromethanol 1A'Cs
1807 CH2ClCCCl 1,3-dichloropropyne   
1808 CHCl2CCH 3,3-dichloropropyne   
1809 CHCl2CHO dichloroacetaldehyde 1AC1
1810 CHCl2CHO dichloroacetaldehyde   
1811 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1812 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1813 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1814 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1815 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1816 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1817 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1818 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1819 SiCl3CH3 methyltrichlorosilane 1A1C3v
1820 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1821 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1822 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1823 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1824 CH2FCH2CH2F 1,3-difluoropropane   
1825 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1826 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1827 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1828 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1829 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1830 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1831 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1832 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1833 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1834 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1835 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1836 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1837 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1838 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1839 C2H2N2O Furazan   
1840 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1841 NH3BF3 Amminetrifluoroboron 1A1C3v
1842 C6H2 hexatriyne 1ΣgD∞h
1843 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1844 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1845 C6H4 Benzyne 1A1C2v
1846 C6H5 phenyl 2A1C2v
1847 C6H5- phenyl anion 1A1C2v
1848 C6H6 Prismane   
1849 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1850 C6H6 2,4-Hexadiyne 1A1'D3h
1851 C6H6 2,4-Hexadiyne 1A1GD3d
1852 C6H6 Benzene 1A1gD6h
1853 C6H6 Benzvalene 1A1C2v
1854 C6H6 Dewar Benzene   
1855 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1856 C6H6 Trimethylenecycopropane 1A'D3h
1857 C6H7+ benzene, protonated 1A1C2v
1858 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1859 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1860 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1861 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1862 C6H8 1,4-Cyclohexadiene 1AgC2v
1863 C6H8 3-Methylenecyclopentene 1AC1
1864 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1865 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1866 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1867 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1868 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1869 C6H10 1,4-Hexadiene, (E)- 1AC1
1870 C6H10 1,4-Hexadiene, (Z)- 1AC1
1871 C6H10 1,5-Hexadiene 1AgC2
1872 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1873 C6H10 1-Hexyne 1A'Cs
1874 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1875 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1876 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1877 C6H10 2-Hexyne 1A'C1
1878 C6H10 3-Hexyne 1A1C2v
1879 C6H10 cyclohexene 1AC2
1880 C6H10 Cyclopentene, 1-methyl- 1AC1
1881 C6H10 Cyclopentene, 3-methyl- 1AC1
1882 C6H10 Cyclopentene, 4-methyl- 1AC1
1883 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1884 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1885 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1886 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1887 C6H12 (E)-2-Hexene 1AC1
1888 C6H12 (E)-3-methylpent-2-ene 1AC1
1889 C6H12 (Z)-3-methylpent-2-ene 1AC1
1890 C6H12 (Z)-hex-2-ene 1AC1
1891 C6H12 (Z)-hex-3-ene 1AC2
1892 C6H12 2,3-dimethylbut-1-ene 1A'C2
1893 C6H12 3-methylenepentane 1AC1
1894 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1895 C6H12 cis-1,2-dimethylcyclobutane 1AC1
1896 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1897 C6H12 Cyclohexane 1A1gChair
1898 C6H12 Cyclohexane 1Atwist boat
1899 C6H12 Cyclopentane, methyl- 1AC1
1900 C6H12 Ethylcyclobutane 1AC1
1901 C6H12 hex-1-ene 1A'Cs
1902 C6H14 Butane, 2,2-dimethyl- 1A'C1
1903 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1904 C6H14 Hexane 1AgC2h
1905 C6H14 Pentane, 2-methyl- 1AC1
1906 C6H14 Pentane, 3-methyl- 1A'Cs
1907 C4N2 2-Butynedinitrile 1ΣgD∞h
1908 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1909 C4H2N2 Fumaronitrile 1AgC2h
1910 C2H2N4 sym-tetrazine 1AgD2h
1911 C3H3N3 1,3,5-Triazine 1A1'D3h
1912 CH3N5 5-Aminotetrazole 1AC1
1913 C4H4N2 1,3-Diazine 1A1C2v
1914 C4H4N2 Pyrazine 1AgD2h
1915 C4H4N2 Pyridazine 1A1C2v
1916 C4H4N2 Succinonitrile 1AgC2h
1917 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1918 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1919 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1920 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1921 C5H5N Pyridine 1A1C2v
1922 B3N3H6 borazine 1A1'D3h
1923 C6H6 Fulvene 1A1C2v
1924 C5H6N+ Pyridinium 1A1C2v
1925 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1926 C5H7N (E)-2-Pentenenitrile 1A'Cs
1927 C5H7N (E)-3-Pentenenitrile 1AC1
1928 C5H7N (Z)-2-Pentenenitrile 1AC1
1929 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1930 C5H7N Cyclobutanecarbonitrile 1A'Cs
1931 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1932 C5H9N Butanenitrile, 2-methyl- 1AC1
1933 C5H9N Pentanenitrile 1A'Cs
1934 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1935 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1936 C5H11N Cyclopentanamine 1A'Cs
1937 C5H11N Piperidine 1A'NH equatorial
1938 C5H11N Piperidine 1A'NH axial
1939 C4H12N2 1,2-Butanediamine 1AC1
1940 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1941 Na2CO3 Sodium Carbonate 1A1C2v
1942 C2O4-- oxalate anion 1AgD2h
1943 C2O4-- oxalate anion 1A1D2d
1944 MgSO4 Magnesium Sulfate 1A1C2v
1945 N2O4 Dinitrogen tetroxide 1AgD2d
1946 C3H2O3 vinylene carbonate   
1947 C2H2O4 Oxalic Acid 1AgC2h
1948 C2H3NO3 Oxamic acid 1A'H out
1949 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1950 C2H4N2O2 Oxalamide 1AgC2h
1951 C2H4N2S2 Ethanedithioamide 1AGC2h
1952 C2H4CO3 Ethylene carbonate 1A1C2v
1953 C2H4CO3 Ethylene carbonate 1AC2
1954 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1955 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1956 C2H4O4 Formic acid dimer 1AGC2h
1957 C4H5NO 3-Methylisoxazole 1AC1
1958 C4H5NO Isoxazole, 5-methyl- 1AC1
1959 C4H5NS 4-Methylthiazole 1AC1
1960 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1961 C5H6O 2H-Pyran   
1962 C5H6O 2-methylfuran 1A'Cs
1963 C5H6O 3-Methylfuran 1A'Cs
1964 C5H6O Pentadienal   
1965 C5H6S Thiophene, 2-methyl- 1A'Cs
1966 C5H6S Thiophene, 3-methyl- 1A'Cs
1967 C4H6O2 γ–Butyrolactone 1AC1
1968 C4H6O2 2,3-Butanedione 1AgC2h
1969 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1970 C4H6O2 Crotonic Acid 1A'Cs
1971 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1972 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1973 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1974 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1975 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1976 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1977 C4H6OS Vinyl sulfoxide 1A'Cs
1978 CH6N4S Carbonothioic dihydrazide 1AC2
1979 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1980 C2H6N2O2 Dimethylnitroamine 1AC1
1981 C3H6O3 1,3,5-Trioxane 1A1C1
1982 C3H6S3 1,3,5-Trithiane 1A1C3v
1983 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1984 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1985 C4H7NO 2-Pyrrolidinone 1AC1
1986 C4H7NO Ethoxyacetonitrile 1A'Cs
1987 C4H7NO Methacrylamide 1AC1
1988 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1989 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1990 C3H7ONO Propyl nitrite 1A'Cs
1991 C3H7ONO Propyl nitrite 1AC1
1992 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1993 CH3CH(NH2)COOH Alanine 1AC1
1994 CH3NHCH2COOH Sarcosine 1AC1
1995 NH2CH2CH2COOH β–alanine 1AC1
1996 NH2COOC2H5 Urethane 1AC1
1997 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1998 C5H8O Cyclopentanone 1AC2
1999 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2000 C5H8O Methyl cyclopropyl ketone 1A'Cs
2001 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2002 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2003 NH2CONHC2H5 Urea, ethyl- 1AC1
2004 C4H8O2 1,3-Dioxane 1A'Cs
2005 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2006 C4H8O2 1,4-Dioxane 1AgC2h
2007 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2008 C4H8O2 Ethyl acetate 1A'Cs
2009 C4H8OS s-Ethyl thioacetate 1AC1
2010 C3H8O3 1,2,3-Propanetriol 1AC1
2011 C3H8O2S (Methylsulfonyl)ethane 1AC1
2012 C4H9NO Butanamide 1AC1
2013 C4H9NO Propanamide, 2-methyl- 1AC1
2014 C5H10O 2-Butanone, 3-methyl- 1AC1
2015 C5H10O 2-Butanone, 3-methyl-   
2016 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2017 C5H10O 2-methylbutyraldehyde 1AC1
2018 C5H10O 2-Pentanone 1A'Cs
2019 C5H10O 2-Pentanone 1AC1
2020 C5H10O 3-Pentanone 1A1C2v
2021 C5H10O Cyclopentanol 1AC1
2022 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2023 C5H10O Pentanal 1A'C1
2024 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2025 C5H10S 3-Ethylthio-1-propene 1A'C1
2026 C5H10S Cyclopentanethiol 1AC1
2027 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2028 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2029 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2030 C4H10O2 1,3-Butanediol 1AC1
2031 C4H10O2 1,4-Butanediol 1AgC2h
2032 C4H10O2 1,4-Butanediol   
2033 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2034 C4H10OS Diethyl sulfoxide 1AC1
2035 C4H10S2 1,4-Butanedithiol 1AgC2h
2036 C4H11NO Diethylhydroxylamine 1A'Cs
2037 C5H12O 1-Butanol, 2-methyl- 1AC1
2038 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2039 C5H12O 1-Pentanol 1A'Cs
2040 C5H12O 2-Butanol, 3-methyl- 1AC1
2041 C5H12O 2-Pentanol 1AC1
2042 C5H12O 3-Pentanol 1AC1
2043 C5H12O Butane, 1-methoxy- 1A'Cs
2044 C5H12O Propane, 1-ethoxy- 1A'Cs
2045 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2046 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2047 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2048 C5H12S 1-Pentanethiol 1A'C1
2049 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2050 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2051 C5H12S Butane, 1-(methylthio)- 1A'Cs
2052 C5H12S Ethyl propyl sulfide 1A'Cs
2053 C5H12S Propane, 2-(ethylthio)- 1A'C1
2054 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2055 C4F2 difluorobutadiyne   
2056 ClCOClCO Oxalyl chloride 1AGC2h
2057 CF3CN Acetonitrile, trifluoro- 1A1C3v
2058 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
2059 B2F4 Diboron tetrafluoride 1A1D2d
2060 B2Cl4 Diboron tetrachloride 1A1D2
2061 B2Cl4 Diboron tetrachloride 1AC1
2062 C2F4 Tetrafluoroethylene 1AgD2h
2063 C2F4+ Tetrafluoroethylene cation 2B3uD2h
2064 C2ClF3 Ethene, chlorotrifluoro-   
2065 CF2CCl2 difluorodichloroethylene 1A1C2v
2066 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2067 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2068 C2Cl4 Tetrachloroethylene 1AgD2h
2069 C2Br4 tetrabromoethene   
2070 CF3OF Trifluoromethylhypofluorite 1A'Cs
2071 SiF5- silicon pentafluoride anion   
2072 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2073 PF5 Phosphorus pentafluoride 1A1'D3h
2074 AsF5 Arsenic pentafluoride 1A1'D3h
2075 PCl5 Phosphorus pentachloride 1A1'C4v
2076 SF5 Sulfur pentafluoride 2A1C4v
2077 SF5+ pentafluoro sulfur cation 1A1'D3h
2078 BrF5 bromine pentafluoride 1A1C4v
2079 ClF5 chlorinepentafluoride 1A1C4v
2080 CF3CHO trifluoroacetaldehyde 1A'Cs
2081 CCl3CHO trichloroacetaldehyde 1A'Cs
2082 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2083 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2084 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2085 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2086 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2087 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2088 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2089 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2090 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2091 CF3COOH trifluoroacetic acid 1A'Cs
2092 C4H3ClO Furan, 2-chloro 1A'Cs
2093 C4H3ClO Furan,3-chloro 1A'Cs
2094 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2095 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2096 C3H5Cl3 Propane, 1,2,3-trichloro-   
2097 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2098 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2099 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2100 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2101 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2102 C5H11Cl Pentane, 1-chloro- 1A'Cs
2103 C4H8O2 Butanoic acid 1AC1
2104 C6H5CH2 benzyl radical 2B1Cs
2105 C7H7 cycloheptatrienyl radical 2A2C2v
2106 C7H7 cycloheptatrienyl radical 2A"Cs
2107 C7H7+ cycloheptatrienyl cation 1A1'D7h
2108 C6H5CH3 toluene 1A'Cs
2109 C7H8 Norbornadiene 1A1C2v
2110 C7H12 Norbornane 1A1C2v
2111 C7H14 cycloheptane 1AC2
2112 C7H16 2-methylhexane 1AC1
2113 C7H16 3-methylhexane 1AC1
2114 C7H16 heptane 1A1C2v
2115 CH(CN)3 tricyanomethane   
2116 HN=C=C(CN)2 Dicyanoketenimine   
2117 C6H7N 2-Methylpyridine 1A'Cs
2118 C6H5NH2 aniline 1A'Cs
2119 C6H13N 2-Methylpiperidine 1AC1
2120 C6H15N triethylamine 1AC3
2121 N2O5 Dinitrogen pentoxide 1A'Cs
2122 C4H2O3 Maleic Anhydride 1A1C2v
2123 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2124 C5H4O2 furfural 1A'OCCO cis
2125 C5H4O2 furfural 1A'OCCO trans
2126 C6H5O phenoxy radical 2B1C2v
2127 C5H5NO 2(1H)-Pyridinone 1A'Cs
2128 C5H5NO 2(3H)-Pyridinone 1ACs
2129 C5H5NO 2(5H)-Pyridinone 1A'Cs
2130 C5H5NO 2-Pyridinol 1A'Cs
2131 C5H5NO 3(2H)-Pyridinone 1A'Cs
2132 C5H5NO 3(4H)-Pyridinone 1A'C1
2133 C5H5NO 3(6H)-Pyridinone 1A'Cs
2134 C5H5NO 3-Pyridinol 1A'Cs
2135 C5H5NO 4(1H)-Pryidinone 1A'Cs
2136 C5H5NO 4(3H)-Pryidinone 1A'Cs
2137 C5H5NO 4-Pyridinol 1A'Cs
2138 C6H5OH phenol 1A'Cs
2139 C6H6O 2,4-Cyclohexadienone 1ACs
2140 C6H6O 2,5-Cyclohexadienone 1A1C2v
2141 HO2CCHNH2CH2OH Serine 1AC1
2142 C5H8O2 Acetylacetone 1AC2
2143 C7H10 Norbornene   
2144 C6H10O cyclohexanone 1A'Cs
2145 C6H12O Oxepane   
2146 C3H7OC3H7 di-n-propyl ether 1A1C2v
2147 C3H7OC3H7 di-n-propyl ether 1AC2
2148 F2CCCF2 tetrafluoroallene   
2149 CF3COO- trifluoro acetate anion 1A'Cs
2150 CF3COF trifluoroacetyl fluoride 1A'Cs
2151 CF3COCl trifluoroacetyl chloride 1A'Cs
2152 PF6 Hexafluorophosphate neutral 2B2C2v
2153 PF6- Hexafluorophosphate ion 1A1GOh
2154 SF6 Sulfur Hexafluoride 1A1GOh
2155 SeF6 Selenium hexafluoride 1A1GOh
2156 SF5Cl sulfur chloropentafluoride 1A1C4v
2157 CF3CHF2 pentafluoroethane 1A'Cs
2158 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2159 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2160 C6H5F Fluorobenzene 1A1C2v
2161 C6H5Cl chlorobenzene 1A1C2v
2162 C6H5Br bromobenzene 1A1C2v
2163 C8H6 Calicene 1A1C2v
2164 C6H5CCH phenylacetylene 1A1C2v
2165 C8H6 benzocyclobutadiene 1A1C2v
2166 C8H6 Pentalene 1AgC2h
2167 C6H5CHCH2 Styrene 1A'Cs
2168 C8H8 cubane 1A1GOh
2169 C8H8 cyclooctatetraene 1A1D2d
2170 C6H5CH2CH3 Ethylbenzene 1A'Cs
2171 CH3C6H4CH3 meta-xylene 1A'Cs
2172 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2173 C8H16 cyclooctane 1A1D4d
2174 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2175 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3
2176 C8H18 Octane 1AGC2h
2177 C6H5CN phenyl cyanide 1A1C2v
2178 C6H12N2 Triethylenediamine 1A1'D3h
2179 C6H12N2 Triethylenediamine 1A1D3
2180 S4N4 Tetrasulfur tetranitride   
2181 S8 Octasulfur 1A1D4d
2182 C6H4O2 parabenzoquinone 1AgD2h
2183 C6H4O2 parabenzoquinone   
2184 C4H4N2O2 Uracil 1A'Cs
2185 C6H5CHO benzaldehyde 1A'Cs
2186 C6H5OCH3 Anisole 1A'Cs
2187 C5H9NO2 Proline 1AC1
2188 C6H12O2 Hexanoic acid 1A1Cs
2189 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2190 C4F4 tetrafluorcyclobutadiene 1AGC2h
2191 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2192 CF3CF2Cl pentafluorochloroethane 1A'Cs
2193 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2194 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2195 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2196 C2F6 hexafluoroethane 1A1gD3d
2197 C2Cl6 hexachloroethane 1A1gD3d
2198 C6H4F2 orthodifluorobenzene 1A1C2v
2199 C6H4F2 1,4-difluorobenzene 1AgD2h
2200 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2201 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2202 C6H4Cl2 1,4-dichlorobenzene   
2203 C6H5NO nitrosobenzene 1A'Cs
2204 C9H8 Indene 1A'Cs
2205 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2206 C9H12 n-propyl benzene 1A'Cs
2207 C9H20 Nonane 1A1C2v
2208 C(CN)4 tetracyanomethane 1A1Td
2209 C5H4N4 purine 1ACs
2210 C8H7N Indole 1A'Cs
2211 C3H3N3O3 cyanuric acid 1A1'D3h
2212 C6H5NO2 Nitrobenzene 1A1C2v
2213 C6H5COOH benzoic acid 1A'Cs
2214 CH3COC6H5 acetophenone 1AC1
2215 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2216 C3F6 hexafluoropropene   
2217 C6H3F3 Benzene trifluoride 123 1A1C2v
2218 C8H18O 1-Octanol   
2219 C10H8 Azulene 1A1C2v
2220 C10H8 Azulene 1A'Cs
2221 C10H8 naphthalene 1AgD2h
2222 C10H10 bullvalene   
2223 C10H16 adamantane 1A1Td
2224 C6N4 Tetracyanoethylene 1AGD2h
2225 C10H22 Decane 1AGC2h
2226 C4F6 perfluorobutadiene 1AgC2h
2227 C4F6 perfluorobutadiene 1AC2
2228 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2229 C3F8 perfluoropropane 1A1C2v
2230 Fe(CO)5 Iron pentacarbonyl 1A1'D3h
2231 Fe(C5H5)2 ferrocene 1A1'D5h
2232 B12H12-- Dodecahydrododecaborate(2-)   
2233 C12H8 biphenylene 1AgD2h
2234 C12H10 biphenyl 1AD2
2235 C12H10 Heptalene 1AC2
2236 C6H12O6 Inositol 1A1GD3d
2237 C6F6 hexafluorobenzene 1A1GD6h
2238 S2F10 disulphur decafluoride   
2239 C13H10 Fluorene   
2240 C14H10 Anthracene 1AgD2h
2241 C14H14 Bibenzyl 1AC2
2242 C12H10N2 azobenzene 1AGC2h
2243 C6H5COC6H5 benzophenone 1AC2
2244 C16H10 Pyrene 1AgD2h
2245 C19H16 Triphenylmethane 1AC3
2246 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H+ Hydrogen atom cation h+  
5 Zn- Zinc atom anion zn-  
6 Zn+ Zinc atom cation zn+  
7 Ti- Titanium atom anion ti-  
8 Ti+ Titanium atom cation ti+  
9 Sn Tin atom sn  
10 Sn+ Tin cation sn+  
11 SnH4 Stannane snh4  
12 Sb Antimony atom sb  
13 SbH Antimony monohydride sbh  
14 SbH3 Stibine sbh3  
15 Cr Chromium atom cr  
16 Te Tellurium atom te  
17 Te+ Tellurium atom cation te+  
18 TeH Telluryl radical teh  
19 H2Te Hydrogen Telluride h2te  
20 Mn Manganese atom mn  
21 I Iodine atom iodine  
22 I- Iodine atom anion iodine-  
23 I+ Iodine atom cation iodine+  
24 HI Hydrogen iodide hi  
25 HI+ Hydrogen iodide cation hi+  
26 H2I+ Iodonium h2i+  
27 Xe Xenon atom xe  
28 XeH+ Xenon, protonated xeh+  
29 Co Cobalt atom cobalt  
30 Ni Nickel atom ni  
31 CuCH3 monomethyl copper cuch3  
32 GeH3CH3 methyl germane geh3ch3  
33 AlN- aluminum mononitride anion aln-  
34 TiN Titanium mononitride tin  
35 SbN Antimony nitride sbn  
36 TeO Tellurium monoxide teo  
37 Te2 Tellurium diatomic te2  
38 HNS Sulfur imide hns  
39 HNS- Sulfur imide anion hns-  
40 LiI Lithium Iodide lii  
41 NaI Sodium Iodide nai  
42 KI Potassium Iodide ki  
43 ZnF+ Zinc monofluoride cation znf+  
44 AlI Aluminum monoiodide ali  
45 SbF Antimony monofluoride sbf  
46 SbCl Antimony monochloride sbcl  
47 IO Iodine monoxide io  
48 IF Iodine monofluoride if  
49 ICl Iodine monochloride icl  
50 IBr Iodine monobromide ibr  
51 I2 Iodine diatomic i2  
52 I2+ Iodine diatomic cation i2+  
53 HOI Hypoiodous acid hoi  
54 FHF Hydrogen difluoride fhf  
55 CH3I methyl iodide ch3i  
56 SiH3I Silyl Iodide sih3i  
57 CuCN Copper cyanide cucn  
58 HCNN diazomethyl radical hcnn  
59 NH2BHNH2 diaminoborane nh2bhnh2  
60 NH2CH2NH3+ diaminoethane, protonated pdam  
61 SCN- thiocyanide anion scn-  
62 SCTe Carbon sulfide Telluride scte  
63 TeO2 Tellurium Dioxide teo2  
64 CS2H+ Carbon disulfide, protonated cs2h+  
65 HNNO nitrosoazane hnno  
66 NH3CHO+ Formamide, N-Protonated nh3cho+  
67 CH3CH2O Ethoxy radical ethoxy  
68 CH3OCH2 methoxymethyl radical ch3och2  
69 ICN Cyanogen iodide icn  
70 INO Nitrosyl iodide ino  
71 I3- triiodide i3-  
72 HCCF+ fluoroacetylene cation hccf+  
73 CH2FI fluoroiodomethane ch2fi  
74 CH2ClI chloroiodomethane ch2cli  
75 CH2BrI bromoiodomethane ch2bri  
76 CH2I2 Diiodomethane ch2i2  
77 C2H3I Vinyl iodide c2h3i  
78 CH3SiFH2 fluoromethylsilane ch3sifh2  
79 C2H5I Ethyl iodide c2h5i  
80 XeF2 Xenon difluoride xef2  
81 B(CH3)3 trimethylborane bme3  
82 C3H7N Azetidine azet  
83 Li2O2 dilithium dioxide li2o2  
84 CO3 Carbon trioxide co3  
85 TeO3 Tellurium trioxide teo3  
86 HSO3 Hydroxysulfonyl radical hso3  
87 C2H2CO cyclopropenone c2h2co  
88 HCCCHO 2-propynal hcccho  
89 H2CS3 thiocarbonic acid h2cs3  
90 C2H3NO Nitrosoethylene c2h3no  
91 CH3COHCH3+ acetone, protonated acetoneh+  
92 Na2F2 Sodium Fluoride Dimer na2f2  
93 AlBr3 Aluminum Bromide albr3  
94 ClO3 Chlorine trioxide clo3  
95 BrO3- Bromate anion bro3-  
96 SbF3 Antimony Trifluoride sbf3  
97 SbCl3 Antimony Trichloride sbcl3  
98 AsBr3 Arsenic tribromide asbr3  
99 NI3 Nitrogen triiodide ni3  
100 PI3 Phosphorus triiodide pi3  
101 IF3 iodone trifluoride if3  
102 CHF2I difluoroiodomethane chf2i  
103 CHFClI fluorochloroiodomethane chfcli  
104 CHCl2I dichloroiodomethane chcl2i  
105 CHI3 Iodoform chi3  
106 C2H2Br2 1,1-dibromoethene c2h2br2  
107 CH2FCHO Fluoroacetaldehyde ch2fcho  
108 CH2CFCH3 2-fluoropropene 2fpro  
109 C3H9O+ trimethyl oxonium cation c3h9o+  
110 CH3CCCH2CH3 2-Pentyne 2pentyne  
111 C2H3N3 1H-1,2,4-Triazole c288880  
112 C4H5N 2H-pyrrole pyrrole2  
113 C4H5N 3H-pyrrole pyrrole3  
114 CH2CHCH2CN Allylcyanide ch2chch2cn  
115 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
116 C4H4O Furan furan  
117 C4H8O Furan, tetrahydro- thf  
118 C4H10O+ 1-Butanol cation butanol1+  
119 CCl4+ Carbon tetrachloride cation ccl4+  
120 CF3I trifluoroiodomethane cf3i  
121 GeCl4 Germanium Tetrachloride gecl4  
122 CCl3I trichloroiodomethane ccl3i  
123 CFClBrI fluorochlorobromoiodomethane cfclbri  
124 CF2I2 difluorodiiodomethane cf2i2  
125 CCl2I2 dichlorodiiodomethane ccl2i2  
126 CBr3I tribromoiododmethane cbr3i  
127 GeBr4 Germanium tetrabromide gebr4  
128 CI4 tetraiodomethane ci4  
129 SiI4 silicon tetraiodide sii4  
130 CHClCCHCl 1,3-dichloroallene chclcchcl  
131 NH3BCl3 Amminetrichloroboron nh3bcl3  
132 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
133 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
134 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
135 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
136 C4H9F 1-fluorobutane butaf1  
137 CH3CHFCH2CH3 2-fluorobutane butaf2  
138 XeF4 Xenon tetrafluoride xef4  
139 C6H6 3,4-Dimethylenecyclobutene cb34m  
140 C6H6+ Benzene cation c6h6+  
141 C6H8 1,3-Cyclohexadiene cyhexadiene13  
142 C6H12 (E)-hex-3-ene e3hexene  
143 C6H12 2,3-dimethyl-but-2-ene tmeet  
144 C5H5N E-2,4-pentadienenitrile bdcn  
145 Li2CO3 Lithium Carbonate li2co3  
146 C4H4O2 2(5H)-Furanone furanone  
147 C5H12S 2-Butanethiol, 2-methyl- c1679090  
148 C2FCl3 fluorotrichloroethene c2fcl3  
149 SbCl5 Antimony pentachloride sbcl5  
150 IF5 pentafluoroiodine if5  
151 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
152 C7H8 cycloheptatriene cht  
153 C7H8 Quadricyclane qucy  
154 C6H13N cyclohexanamine cham  
155 C6H5SH Benzenethiol phsh  
156 C4H8O2S Sulfolane sulfolane  
157 CH(C2H3)3 trivinyl methane tvm  
158 C6H12O hexanal c6h12o  
159 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
160 CCl3CHCl2 pentachloroethane ccl3chcl2  
161 CH3C6H4CH3 paraxylene pxylene  
162 C4O4-- squarate dianion c4o4--  
163 C6H12O2 Methyl pivalate c598981  
164 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
165 IF7 Iodine heptafluoride if7  
166 C6H4F2 metadifluorobenzene mdfb  
167 C6N4- tetracyanoethylene anion tcne-  
168 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
169 C12H8 Acenaphthylene acenaph  
170 C14H10 Phenanthrene phenanthrene  
171 C18H12 Tetracene tetracene  
172 C24H12 Coronene coronene