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 QCISD /6-31G(2df,p)

Jump to calculations not yet done
count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H2 Hydrogen diatomic 1ΣgD∞h
4 H2- hydrogen diatomic anion 2Σu+D∞h
5 H2+ Hydrogen cation 2Σg+D∞h
6 H3+ hydrogen trimer cation 1A1'D3h
7 He Helium atom 1SKh
8 He Helium atom   
9 He- Helium atom anion 2SKh
10 He+ Helium atom cation 2SKh
11 HeH+ Helium hydride cation 1ΣC∞v
12 He2+ helium diatomic cation 2ΣuD∞h
13 Li Lithium atom 2SKh
14 Li- Lithium atom anion 1SKh
15 Li+ Lithium atom cation 1SKh
16 Na Sodium atom 2SKh
17 Na- Sodium atom anion 1SKh
18 Na+ Sodium atom cation 1SKh
19 K Potassium atom 2SKh
20 K- Potassium atom anion 1SKh
21 K+ Potassium atom cation 1SKh
22 Cu- Copper atom anion 1SKh
23 Cu+ Copper atom cation 1SKh
24 LiH Lithium Hydride 1ΣC∞v
25 LiH- lithium hydride anion 2ΣC∞v
26 LiH+ lithium hydride cation 2ΣC∞v
27 NaH sodium hydride 1ΣC∞v
28 NaH- sodium hydride anion 2ΣC∞v
29 NaH+ sodium hydride cation 2ΣC∞v
30 KH Potassium hydride 1ΣC∞v
31 KH+ Potassium hydrogen cation 2ΣC∞v
32 CuH Copper monohydride 1ΣC∞v
33 Be Beryllium atom 1SKh
34 Be- Beryllium atom anion 2PKh
35 Be+ Beryllium atom cation 2SKh
36 Mg Magnesium atom 1SKh
37 Mg- Magnesium atom anion 2PKh
38 Mg+ Magnesium atom cation 2SKh
39 Ca Calcium atom 1SKh
40 Ca- Calcium atom anion 2DKh
41 Ca+ Calcium atom cation 2SKh
42 Zn Zinc atom 1SKh
43 BeH beryllium monohydride 2ΣC∞v
44 BeH- berylium monohydride anion 1ΣC∞v
45 BeH+ beryllium monohydride cation 1ΣC∞v
46 MgH magnesium monohydride 2ΣC∞v
47 MgH- magnesium monohydride anion 1ΣC∞v
48 MgH+ magnesium monohydride cation 1ΣC∞v
49 CaH Calcium monohydride 2ΣC∞v
50 CaH+ Calcium monohydride cation 2ΣC∞v
51 TiH Titanium monohydride 4ΦC∞v
52 ZnH Zinc monohydride 2ΣC∞v
53 ZnH+ Zinc, protonated   
54 BeH2 beryllium dihydride 1ΣgD∞h
55 BeH2+ Beryllium dihydride cation 2ΣC∞v
56 BeH2+ Beryllium dihydride cation 2ΣuD∞h
57 BeH2+ Beryllium dihydride cation   
58 MgH2 magnesium dihydride 1ΣgD∞h
59 CaH2 Calcium Hydride 1ΣgD∞h
60 ZnH2 Zinc hydride 1ΣgD∞h
61 B Boron atom 2PKh
62 B Boron atom 4PKh
63 B- Boron atom anion 3PKh
64 B+ Boron atom cation 1SKh
65 Al Aluminum atom 2PKh
66 Al- Aluminum atom anion 3PKh
67 Al+ Aluminum atom cation 1SKh
68 Sc Scandium atom 2DKh
69 Sc+ Scandium cation 3DKh
70 Ga Gallium atom 2P 
71 Ga- Gallium atom anion 3POh
72 Ga+ Gallium atom cation 1S 
73 BH Boron monohydride 1ΣC∞v
74 BH Boron monohydride 3ΠC∞v
75 BH- boron monohydride anion 2ΠC∞v
76 BH- boron monohydride anion 4ΣC∞v
77 BH+ boron monohydride cation 2ΣC∞v
78 AlH- aluminum monohydride anion 2ΠC∞v
79 AlH+ aluminum monohydride cation 2ΣC∞v
80 ScH Scandium monohydride 1ΣC∞v
81 ScH+ Scandium monohydride cation 2ΣC∞v
82 GaH Gallium monohydride 1ΣC∞v
83 GaH+ Gallium monohydride cation 2ΣC∞v
84 BH2- boron dihydride anion 3B1C2v
85 BH2- boron dihydride anion 1A1C2v
86 BH2+ Boron dihydride cation 1ΣgD∞h
87 AlH2- aluminum dihydride anion 1A1C2v
88 AlH2+ aluminum dihydride cation 1ΣgD∞h
89 BH3 boron trihydride 1A1'D3h
90 BH3- boron trihydride anion 2A2"D3h
91 BH3+ boron trihydride cation 2E'D3h
92 BH3+ boron trihydride cation 2B2C2v
93 BH3+ boron trihydride cation  C2v
94 AlH3 aluminum trihydride 1A1'D3h
95 AlH3- aluminum trihydride anion 2A2"D3h
96 AlH3- aluminum trihydride anion  C3v
97 AlH3+ aluminum trihydride cation 2ED3h
98 AlH3+ aluminum trihydride cation 2A1C2v
99 ScH3 Scandium trihydride 1A1'D3h
100 ScH3 Scandium trihydride 1A1C3v
101 GaH3 Gallium trihydride 1A1'D3h
102 BH4 borohydride 2B2C2v
103 BH4- borohydride anion 1A1Td
104 AlH4- Aluminum tetrahydride anion 1A1Td
105 C Carbon atom 3P0Kh
106 C Carbon atom 3P1Kh
107 C- Carbon atom anion 4SKh
108 C- Carbon atom anion 2DKh
109 C+ Carbon atom cation 2PKh
110 Si Silicon atom 3PKh
111 Si Silicon atom 1SKh
112 Si- Silicon atom anion 4SKh
113 Si+ Silicon atom cation 2PKh
114 Ti Titanium atom 3FKh
115 Ge Germanium atom 3PKh
116 Ge- Germanium anion 4SKh
117 Ge+ Germanium cation 2PKh
118 CH Methylidyne 2Π1/2C∞v
119 CH Methylidyne 4Σ-C∞v
120 CH- methylidyne anion 3ΣC∞v
121 CH+ Methylidyne cation 1ΣC∞v
122 SiH Silylidyne 2ΠC∞v
123 SiH- silicon monohydride anion 3ΣC∞v
124 SiH+ silicon monohydride cation 1ΣC∞v
125 GeH germylidene 2ΠC∞v
126 GeH+ Germaniun monohyrdide cation 1ΣC∞v
127 CH2 Methylene 3B1C2v
128 CH2 Methylene 3ΣGD∞h
129 CH2 Methylene 1A1C2v
130 CH2- methylene anion 2B1C2v
131 CH2+ methylene cation 2A1C2v
132 CH2+ methylene cation 2ΠD∞h
133 SiH2 silicon dihydride 3B1C2v
134 SiH2- silicon dihydride anion 2B1C2v
135 SiH2+ silicon dihydride cation 2A1C2v
136 GeH2 germylene 1A1C2v
137 GeH2- germylene anion 2B1C2v
138 CH3 Methyl radical 2A1D3h
139 CH3- methyl anion 1A1C3v
140 CH3+ methyl cation 1A1'D3h
141 SiH3 Silyl radical 2A1C3v
142 SiH3- Silyl anion 1A1C3v
143 SiH3+ Silyl cation 1A1'D3h
144 GeH3 Germyl radical 2A1C3v
145 GeH3+ germyl cation 1A1'D3h
146 CD4 methane-d4 1A1Td
147 CH2D2 methane-d2 1A1C2v
148 CH3D methane-d 1A1C3v
149 CH4 Methane 1A1Td
150 CH4- Methane anion 2A1Td
151 CH4- Methane anion 2A1C3v
152 CH4+ Methane cation 2B1C2v
153 CH4+ Methane cation 2T2Td
154 CH4+ Methane cation 2B2D2d
155 CHD3 methane-d3 1A1C3v
156 SiH2D2 silane-d2   
157 SiH4 Silane 1A1Td
158 GeH4 Germane 1A1Td
159 SiH5+ Silane, protonated   
160 N Nitrogen atom 4SKh
161 N Nitrogen atom 2DKh
162 N- Nitrogen atom anion 3SKh
163 N+ Nitrogen atom cation 3PKh
164 P Phosphorus atom 4SKh
165 P- Phosphorus atom anion 3PKh
166 P+ Phosphorus atom cation 3PKh
167 V Vanadium atom 4FKh
168 V+ Vanadium atom cation 5DKh
169 As Arsenic atomic 4SKh
170 As- Arsenic anion 3PKh
171 As+ Arsenic cation 3PKh
172 NH Imidogen 1Σ+C∞v
173 NH- Imidogen anion 2ΠC∞v
174 NH+ imidogen cation 2ΠC∞v
175 PH phosphorus monohydride 3Σ-C∞v
176 PH phosphorus monohydride 1ΔC∞v
177 PH- phosphorus monohydride anion 2ΠC∞v
178 PH+ phosphorus monohydride cation 2ΠC∞v
179 AsH Arsenic monohydride 3ΣC∞v
180 AsH Arsenic monohydride 1ΣC∞v
181 AsH+ Arsenic monohydride cation 2ΠC∞v
182 NH2 Amino radical 2B1C2v
183 NH2- amino anion 1A1C2v
184 NH2+ Amino cation 3B1C2v
185 NH2+ Amino cation 1A1C2v
186 PH2- Phosphino anion 1A1C2v
187 PH2+ Phosphino cation 1A1C2v
188 AsH2 Arsenic dihydride 2A1C2v
189 AsH2+ Arsenic dihydride cation 1A1C2v
190 NH3 Ammonia 1A1C3v
191 NH3- Ammonia anion 2A1C3v
192 NH3+ ammonia cation 2A2"D3h
193 PH3 Phosphine 1A1C3v
194 PH3+ Phosphine cation 2A1C3v
195 AsH3 Arsine 1A1C3v
196 AsH3+ Arsine cation 2A1C3v
197 AsH4+ Arsonium   
198 NH4 Ammonium radical   
199 NH4+ ammonium cation 1A1Td
200 PH4 Phosphoranyl radical   
201 PH4+ phosphonium cation   
202 O Oxygen atom 3SKh
203 O- Oxygen atom anion 2PKh
204 O+ Oxygen atom cation 4SKh
205 S Sulfur atom 3PKh
206 S Sulfur atom   
207 S- Sulfur atom anion 2PKh
208 S+ Sulfur atom cation 4SKh
209 Se Selenium atom 3PKh
210 Se- Selenium atom anion 2PKh
211 Se+ Selenium atom cation 4SKh
212 OH Hydroxyl radical 2ΠC∞v
213 OH- hydroxide anion 1ΣC∞v
214 OH+ hydoxyl cation 3ΣC∞v
215 OH+ hydoxyl cation 1ΣC∞v
216 DS Mercapto-d 2ΠC∞v
217 HS Mercapto radical 2ΠC∞v
218 HS- mercapto anion 1ΣC∞v
219 HS+ sulfur monohydride cation 3ΣC∞v
220 CrH Chromium hydride 6ΣC∞v
221 CrH+ Chromium hydride cation 5ΣC∞v
222 HSe Selenium monohydride 2ΠC∞v
223 HSe- selenium monohydride anion 1ΣC∞v
224 HSe+ selenium monohydride cation 3ΣC∞v
225 HSe+ selenium monohydride cation 1ΣC∞v
226 D2O Deuterium oxide 1A1C2v
227 H2O Water 1A1C2v
228 H2O- water anion 2A1C2v
229 H2O- water anion 2A'Cs
230 H2O+ water cation 2B1C2v
231 HDO Water-d1 1A1C2v
232 H2S Hydrogen sulfide 1A1C2v
233 H2S- Hydrogen sulfide anion 2A'Cs
234 H2S+ Hydrogen sulfide cation 2B1C2v
235 H2Se Hydrogen selenide 1A1C2v
236 H2Se+ Hydrogen selenide cation 2B1C2v
237 H3O+ hydronium cation 1A1C3v
238 H3S+ Sulfonium cation 1A1C3v
239 H3Se+ Hydrogen Selenide, protonated 1A1C3v
240 F Fluorine atom 2PKh
241 F- Fluorine atom anion 1SKh
242 F+ Fluorine atom cation 3SKh
243 F+ Fluorine atom cation 1DKh
244 Cl Chlorine atom 2PKh
245 Cl- Chlorine atom anion 1SKh
246 Cl+ Chlorine atom cation 3PKh
247 Cl+ Chlorine atom cation 1DKh
248 Br Bromine atom 2PKh
249 Br- Bromine atom anion 1SKh
250 Br+ Bromine atom cation 3PKh
251 DF Hydrofluoric acid-d 1ΣC∞v
252 HF Hydrogen fluoride 1ΣC∞v
253 HF- hydrogen fluoride anion 2ΣC∞v
254 HF+ hydrogen fluoride cation 2ΠC∞v
255 HCl Hydrogen chloride 1ΣC∞v
256 HCl- hydrogen chloride anion 2ΣC∞v
257 HCl+ hydrogen chloride cation 2ΠC∞v
258 HBr hydrogen bromide 1ΣC∞v
259 HBr- hydrogen bromide anion 2ΣC∞v
260 HBr+ hydrogen bromide cation 2ΠC∞v
261 H2F+ dihydrogen fluoride cation 1A1C2v
262 H2Cl+ dihydrogen monochloride cation 1A1C2v
263 H2Br+ protonated hydrogen bromide 2A1C2v
264 Ne Neon atom 1SKh
265 Ne Neon atom   
266 Ne- Neon atom anion 2SKh
267 Ne+ Neon atom cation 2PKh
268 Ar Argon atom 1SKh
269 Ar- Argon atom anion 2SKh
270 Ar+ Argon atom cation 2PKh
271 Kr Krypton atom 1SKh
272 Kr+ Krypton cation 2PKh
273 HeLi+ Helium Lithium cation   
274 NeH neon hydrogen 2ΣC∞v
275 NeH+ neon hydrogen cation 1ΣC∞v
276 ArH+ Argon hydride cation 1ΣC∞v
277 KrH+ Protonated Krypton 1ΣC∞v
278 H2Ar H2 Ar dimer 1ΣC∞v
279 Li2 Lithium diatomic 1ΣgD∞v
280 Li2- lithium diatomic anion 2ΣuD∞h
281 Li2+ lithium diatomic cation 2ΣgD∞h
282 NaLi lithium sodium 1ΣC∞v
283 NaLi- lithium sodium anion 2ΣC∞v
284 NaLi+ lithium sodium cation 2ΣC∞v
285 LiK Lithium Potassium 1ΣC∞v
286 Na2 Sodium diatomic 1ΣgD∞h
287 Na2- sodium diatomic anion 2ΣuD∞h
288 Na2+ sodium diatomic cation 2ΣgD∞h
289 NaK Sodium Potassium 1ΣC∞v
290 NaK+ Sodium Potassium diatomic cation 1
291 K2 Potassium diatomic 1ΣgD∞h
292 LiBe Lithium Beryllium 2ΣC∞v
293 LiMg Lithium magnesium 2ΣC∞v
294 NaBe Sodium Beryllium 2ΣC∞v
295 NaMg Sodium Magnesium 2ΣC∞v
296 Be2 Beryllium diatomic 1ΣgD∞h
297 Be2 Beryllium diatomic 3ΠgD∞h
298 Be2- Beryllium diatomic anion 2ΠuD∞h
299 Be2+ Beryllium diatomic cation 2ΣuD∞h
300 BeMg Beryllium Magnesium 1ΣC∞v
301 Mg2 Magnesium diatomic 1ΣgD∞h
302 Mg2- magnesium diatomic anion 2ΠUD∞h
303 Mg2+ magnesium diatomic cation 2ΣuD∞h
304 Ca2 Calcium diatomic 1ΣGD∞h
305 LiB Lithium boride 3ΠC∞v
306 LiAl Lithium Aluminum   
307 NaAl Sodium aluminum 1ΣC∞v
308 BeB Beryllium monoboride 2ΠC∞v
309 B2 Boron diatomic 3ΣgD∞h
310 B2 Boron diatomic 1ΣgD∞h
311 B2 Boron diatomic 5ΣuD∞h
312 B2- Boron diatomic anion 4ΣgD∞h
313 B2+ Boron diatomic cation 2ΠD∞h
314 BAl Boron Aluminum 3ΣC∞v
315 Al2 Aluminum diatomic 1ΣgD∞h
316 Al2- aluminum diatomic anion 4ΣgD∞h
317 Al2+ aluminum diatomic cation 2ΣgD∞h
318 BGa Boron Gallium 3ΣC∞v
319 AlGa Aluminum Gallium 3ΣC∞v
320 AlGa Aluminum Gallium 1ΣC∞v
321 Ga2 Gallium diatomic 3Piu 
322 HBBH Diborane(2) 3ΣGD∞h
323 LiBH4 Lithium borohydride 1A1C3v
324 B2H4 Diborane(4) D2d 1A1D2d
325 HBHHBH Diborane(4) C2V 1A1C2v
326 B2H6 Diborane 1AgD2h
327 B2H6+ Diborane cation   
328 Al2H6 dialane 1AGD2h
329 Ga2H6 digallane 1AGD2h
330 LiC Lithium Carbide 4ΣC∞v
331 BeC Beryllium Carbide 3Σ-C∞v
332 BeC Beryllium Carbide   
333 CaC Calcium monocarbide   
334 BC boron monocarbide 4Σ-C∞v
335 BC boron monocarbide 2ΠC∞v
336 BC- boron monocarbide anion 3ΠuC∞v
337 BC- boron monocarbide anion 1Σg+C∞v
338 BC+ boron monocarbide cation 3ΣC∞v
339 BC+ boron monocarbide cation 1ΣC∞v
340 AlC Aluminum carbide 4ΣC∞v
341 BSi Boron silicide 4ΣC∞v
342 BSi Boron silicide 2ΣC∞v
343 C2 Carbon diatomic 1Σg+D∞h
344 C2 Carbon diatomic 3ΠuD∞h
345 C2- carbon diatomic anion 2ΣgD∞h
346 C2+ carbon diatomic cation 4ΣgD∞h
347 C2+ carbon diatomic cation 2ΠD∞h
348 SiC silicon monocarbide 3ΣC∞v
349 SiC silicon monocarbide 1ΣC∞v
350 SiC- silicon monocarbide anion 2ΣgC∞v
351 SiC+ silicon monocarbide cation 2ΠC∞v
352 Si2 Silicon diatomic 1ΣgD∞h
353 Si2- silcon diatomic anion 2ΣgD∞h
354 Si2+ silcon diatomic cation 2ΠD∞h
355 GeC Germanium monocarbide 1ΣC∞v
356 GeC Germanium monocarbide   
357 SiGe Silicon Germanium   
358 Ge2 Germanium diatomic 3ΣgD∞h
359 Ge2 Germanium diatomic 1ΣGD∞h
360 C2H Ethynyl radical 2ΣC∞v
361 C2H- Ethynyl anion 1ΣC∞v
362 C2H+ Ethynyl cation 3ΠC∞v
363 C2H+ Ethynyl cation 1ΣC∞v
364 ZnCH2 Zinc methylene 3B1C2v
365 ZnCH2 Zinc methylene 1A1C2v
366 ZnCH2 Zinc methylene 1A'Cs
367 C2H2 Acetylene 1ΣgD∞h
368 C2H2+ acetylene cation 2ΠuD∞h
369 C2H2+ acetylene cation   
370 CCH2 vinylidene 1A1C2v
371 CCH2 vinylidene 3B2C2v
372 H2CC- vinylidene anion   
373 HCCH- acetylene anion   
374 HCCH- acetylene anion   
375 Si2H2 disilyne   
376 Si2H2 disilyne   
377 Si2H2 disilyne   
378 Si2H2 disilyne   
379 CH3Li methyl lithium 1A1C3v
380 CuCH3 monomethyl copper 1A1C3v
381 ZnCH3 Zinc monomethyl 2A1C3v
382 CH2BH methyleneborane 1A1C2v
383 C2H3 vinyl 2A'Cs
384 C2H3- vinyl anion 1A'Cs
385 C2H3+ vinyl cation 1A1C2V bridging H
386 C2H3+ vinyl cation 1A1C2V HCCH2
387 C2H4 Ethylene 1AgD2h
388 C2H4- Ethylene anion 2B2gD2h
389 C2H4- Ethylene anion 2AgC2h
390 C2H4+ Ethylene cation 2B3uD2h
391 C2H4+ Ethylene cation 2B3D2
392 CH3CH methylmethylene 3A"Cs
393 Si2H4 Disilene   
394 Si2H4 Disilene   
395 Si2H4 Disilene   
396 CH3BH2 methylborane 1A'Cs
397 C2H5 Ethyl radical 2A'Cs
398 C2H5- Ethyl anion 1A'Cs
399 C2H6 Ethane 1A1gD3d
400 C2H6 Ethane 1A1'D3h
401 C2H6+ ethane cation 2BgC2h
402 C2H6+ ethane cation 2AgCi
403 Si2H6 disilane 1EuD3d
404 GeH3CH3 methyl germane 1A1C3v
405 C2H7+ Ethane, protonated 1AC2
406 LiN Lithium Nitride 3ΣC∞v
407 LiN Lithium Nitride 1ΣC∞v
408 LiN+ Lithium Nitride cation 4ΣC∞v
409 LiP Lithium monophosphide   
410 LiP Lithium monophosphide   
411 BeN Beryllium mononitride 4ΣC∞v
412 BeN Beryllium mononitride 2ΠC∞v
413 BeN- Beryllium mononitride anion 1ΣC∞v
414 BeN+ Beryllium mononitride cation 3ΣC∞v
415 BeN+ Beryllium mononitride cation 1ΣC∞v
416 MgN Magnesium Nitride   
417 MgN Magnesium Nitride   
418 BN- boron nitride anion 2ΣC∞v
419 AlN- aluminum mononitride anion 2ΣC∞v
420 AlN+ aluminum mononitride cation 2ΠC∞v
421 BP Boron monophosphide 3ΠC∞v
422 BP Boron monophosphide 1ΣC∞v
423 AlP Aluminum monophosphide 3ΣC∞v
424 AlP Aluminum monophosphide 3ΠC∞v
425 AlP Aluminum monophosphide 1ΣC∞v
426 GaN Gallium mononitride 3ΠC∞v
427 GaN Gallium mononitride 1ΣC∞v
428 GaP Gallium monophosphide 3ΣC∞v
429 GaP Gallium monophosphide 1ΣC∞v
430 GaAs Gallium arsenide 3Π 
431 GaAs Gallium arsenide 1Σ 
432 BN boron nitride 3ΠC∞v
433 BN boron nitride 1ΣC∞v
434 BN+ boron nitride cation 2ΠC∞v
435 AlN Aluminum nitride 3ΠiC∞v
436 AlN Aluminum nitride 1ΣC∞v
437 CN Cyano radical 2ΣC∞v
438 CN- cyanide anion 1ΣC∞v
439 CN+ Cyano cation 1ΣC∞v
440 CP- carbon monophosphide anion 1ΣC∞v
441 CP+ carbon monophosphide cation 3ΣC∞v
442 CP+ carbon monophosphide cation 1ΣC∞v
443 SiN- silicon mononitride anion 1ΣC∞v
444 SiN+ silicon mononitride cation 3ΠC∞v
445 SiP Silicon monophosphide 2ΠC∞v
446 SiP- Silicon monophosphide anion 1ΣC∞v
447 SiP+ Silicon monophosphide cation 3ΣC∞v
448 SiP+ Silicon monophosphide cation 1ΣC∞v
449 N2 Nitrogen diatomic 1ΣgD∞h
450 N2 Nitrogen diatomic   
451 N2- nitrogen diatomic anion 2ΠgD∞h
452 N2+ diatomic nitrogen cation 2ΣgD∞h
453 PN Phosphorus mononitride 1ΣC∞v
454 PN- phosphorus nitride anion 2ΠC∞v
455 PN+ phosphorus nitride cation 2ΠC∞v
456 P2 Phosphorus diatomic 1ΣgD∞h
457 P2- phosphorus diatomic anion 2ΠgD∞h
458 P2+ phosphorus diatomic cation 2ΠUD∞h
459 AsN Arsenic mononitride 1ΣC∞v
460 AsP Arsenic monophosphide 1ΣC∞v
461 As2 Arsenic diatomic 1ΣgD∞h
462 HNC hydrogen isocyanide 1ΣC∞v
463 HCN Hydrogen cyanide 1ΣC∞v
464 HCN- Hydrogen cyanide anion 2A'Cs
465 HCN+ hydrogen cyanide cation 2ΠC∞v
466 HNC+ hydrogen isocyanide cation   
467 HCP Phosphaethyne 1ΣC∞v
468 HCP+ Phosphaethyne cation   
469 NNH Dinitrogen monohydride 2A'Cs
470 NNH+ Dinitrogen monohydride cation 1ΣC∞v
471 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
472 LiNH2 lithium amide   
473 HBNH Boranimine 1ΣC∞v
474 CNH2 Aminomethylidyne radical 2B2C2v
475 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
476 H2CN Dihydrogen cyanide radical 2B2C2v
477 H2CN+ hydrocyanonium cation 1A1C2v
478 HCNH methyleneazane 2A'CS cis
479 HCNH methyleneazane 2A'CS trans
480 HCNH+ N-protonated HCN 1ΣC∞v
481 H2NN Isodiazene   
482 N2H2 (E)-diazene 1AgC2h
483 N2H2 (Z)-Diazene 1A1C2v
484 N2H2+ trans-diazene cation 2AGC2h
485 CH2NH Methanimine 1A'Cs
486 CH2NH+ Methanimine cation   
487 CHNH2 aminomethylene   
488 CHNH2+ Aminocarbene cation   
489 CH2PH Phosphaethene 1A'Cs
490 BH2NH2 Boranamine   
491 CH2NH2+ methyleneamine cation 1A1C2v
492 N2H4 Hydrazine 1AC2
493 N2H4+ hydrazine cation 2AGC2h
494 CH3NH2 methyl amine 1A'Cs
495 CH3NH2+ methyl amine cation 2A'Cs
496 CH3PH2 Methyl phosphine 1A'Cs
497 SiH3NH2 Silane, amino   
498 N2H5+ protonated hydrazine 1A'Cs
499 BH3PH3 borane phosphine   
500 BH3NH3 borane ammonia 1A1C3v
501 CH3NH3 methyl ammonium radical 2A1C3v
502 CH3NH3+ protonated methylamine 1A1C3v
503 CH3PH3+ methyl phosphine, protonated 1A1C3v
504 NH3NH3 Ammonia Dimer 1AgC2h
505 NH3NH3 Ammonia Dimer 1A'Cs
506 N2H7+ ammonia ammonium dimer   
507 LiO lithium oxide 2ΣC∞v
508 LiO- lithium oxide anion 3ΣC∞v
509 LiO+ lithium oxide cation 3ΣC∞v
510 LiO+ lithium oxide cation 1ΣC∞v
511 LiS Lithium monosulfide 2ΠC∞v
512 LiS+ Lithium sulfide cation 3ΣC∞v
513 NaO sodium monoxide 2ΣC∞v
514 NaO+ sodium oxide cation 3ΣC∞v
515 KO Potassium monoxide 2ΣC∞v
516 KO+ Potassium monoxide cation 3ΣC∞v
517 NaS Sodium sulfide 2ΠC∞v
518 LiSe Lithium monoselenide   
519 BeO beryllium oxide 1ΣC∞v
520 BeO- Beryllium monoxide anion 2ΣC∞v
521 BeO+ Beryllium monoxide cation 2ΠC∞v
522 MgO+ magnesium oxide cation 2ΠC∞v
523 CaO Calcium monoxide 1ΣC∞v
524 MgS- magnesium sulfide anion 2ΣC∞v
525 MgS+ magnesium sulfide cation 2ΠC∞v
526 CaS Calcium sulfide 1ΣC∞v
527 ZnO zinc monoxide 1ΣC∞v
528 ZnS Zinc sulfide 1Σ+C∞v
529 BeS- Beryllium monosulfide anion 2ΣC∞v
530 BeS+ Beryllium monosulfide cation 2ΠC∞v
531 BO boron monoxide 2ΣC∞v
532 BO- boron monoxide anion 1ΣC∞v
533 AlO- Aluminum monoxide anion 1ΣC∞v
534 AlO+ aluminum monoxide cation 1ΣC∞v
535 BS- boron monosulfide anion 1ΣC∞v
536 BS+ boron monosulfide cation 1ΣC∞v
537 AlS- aluminum monosulfide anion 1ΣC∞v
538 AlS+ aluminum monosulfide cation 1ΣC∞v
539 ScO Scandium monoxide 2ΣC∞v
540 GaO Gallium monoxide 2ΣC∞v
541 GaS Gallium monosulfide   
542 BO+ boron monoxide cation 1ΣC∞v
543 CO Carbon monoxide 1ΣC∞v
544 CO Carbon monoxide 3ΠC∞v
545 CO- carbon monoxide anion 2ΠC∞v
546 CO+ carbon monoxide cation 2ΣC∞v
547 CS carbon monosulfide 1ΣC∞v
548 CS- carbon monosulfide anion 2ΠC∞v
549 CS+ carbon monosulfide cation 2ΣC∞v
550 SiO Silicon monoxide 1ΣC∞v
551 SiO- silicon monoxide anion 2ΠC∞v
552 SiO+ silicon monoxide cation 2ΣC∞v
553 SiS silicon monosulfide 1ΣC∞v
554 SiS- silicon monosulfide anion 2ΠC∞v
555 SiS+ silicon monosulfide cation 2ΣC∞v
556 TiO Titanium monoxide 3ΔC∞v
557 CSe Carbon monoselenide 1ΣC∞v
558 CSe- Carbon monoselenide anion 2ΠC∞v
559 CSe+ Carbon monoselenide cation 2ΣC∞v
560 GeO Germanium monoxide 1ΣC∞v
561 GeO+ Germanium monoxide cation 2ΣC∞v
562 GeS Germanium monosulfide 1ΣC∞v
563 SiSe Silicon Monoselenide   
564 SiSe+ Silicon Monoselenide cation   
565 GeSe Germanium monoselenide   
566 NO Nitric oxide 2ΠC∞v
567 NO- nitric oxide anion 3ΣC∞v
568 NO- nitric oxide anion 1ΔC∞v
569 NO+ nitric oxide cation 1ΣC∞v
570 NS Mononitrogen monosulfide 2ΠC∞v
571 NS- nitrogen sulfide anion 3ΣC∞v
572 NS- nitrogen sulfide anion 1ΣC∞v
573 NS+ nitrogen sulfide cation 1ΣC∞v
574 PO Phosphorus monoxide 2ΠC∞v
575 PO- phosphorus monoxide anion 3ΣC∞v
576 PO+ phosphorus monoxide cation 1ΣC∞v
577 PS phosphorus sulfide 2ΣC∞v
578 PS- phosphorus monosulfide anion 3ΣC∞v
579 PS- phosphorus monosulfide anion 1ΣC∞v
580 PS+ phosphorus monosulfide cation 1ΣC∞v
581 VO Vanadium monoxide 4Σ- 
582 AsO Arsenic monoxide 2ΠC∞v
583 NSe Nitrogen monoselenide 2ΠC∞v
584 AsS Arsenic monosulfide 2ΠC∞v
585 PSe Phosphorus monoselenide 2ΠC∞v
586 AsSe Arsenic monoselenide 2ΠC∞v
587 O2 Oxygen diatomic 3ΣgD∞h
588 O2 Oxygen diatomic 1ΔgD∞h
589 O2- oxygen diatomic anion 2ΠD∞h
590 O2-- dioxygen dianion   
591 O2+ diatomic oxygen cation 2ΠgD∞h
592 SO Sulfur monoxide 3ΣC∞v
593 SO Sulfur monoxide 1ΣC∞v
594 SO- sulfur monoxide anion 2ΠC∞v
595 SO+ sulfur monoxide cation 2ΠC∞v
596 S2 Sulfur diatomic 3ΣgD∞h
597 S2 Sulfur diatomic 1ΣD∞h
598 S2- sulfur diatomic anion 2ΠD∞h
599 S2+ sulfur diatomic cation 2ΠD∞h
600 SeO Selenium monoxide 3ΣC∞v
601 SeO Selenium monoxide 1?C∞v
602 SeO- selenium monoxide anion 2ΠC∞v
603 SeO+ selenium monoxide cation 2ΠC∞v
604 SeS Selenium monosulfide 3ΣC∞v
605 SeS- selenium monosulfide anion 2ΠC∞v
606 SeS+ selenium monosulfide cation 2ΠC∞v
607 Se2 Selenium diatomic 3ΣgD∞h
608 Se2 Selenium diatomic 1Σg+D∞h
609 Se2- selenium diatomic anion 2ΠD∞h
610 Se2+ selenium diatomic cation 2ΠgD∞h
611 LiOH lithium hydroxide 1ΣC∞v
612 KOH Potassium hydroxide 1ΣC∞v
613 BeOH beryllium monohydroxide 2A'Cs
614 BeOH beryllium monohydroxide 2ΣC∞v
615 CaOH Calcium monohydroxide 2Σ+C∞v
616 HBO Boron hydride oxide 1ΣC∞v
617 HBS hydrogen boron sulfide 1ΣC∞v
618 COH Hydroxymethylidyne   
619 COH+ Carbon Monoxide, protonated 1ΣC∞v
620 HCO Formyl radical 2A'Cs
621 HCO- formyl anion 1A'Cs
622 HCO+ Formyl cation 1ΣC∞v
623 HCS Thioformyl radical 2A'Cs
624 HCS- Thioformyl anion 1A'Cs
625 HCS+ Thioformyl cation 1ΣC∞v
626 HNO Nitrosyl hydride 1A'Cs
627 HNO- Nitrosyl hydride anion 2A"Cs
628 HNO+ Nitrosyl hydride cation 2A'Cs
629 NOH Hydroxyimidogen 3A"Cs
630 NOH+ O-protonated nitric oxide 2A'Cs
631 HNS Sulfur imide 1A'Cs
632 HNS- Sulfur imide anion 2ACs
633 HO2 Hydroperoxy radical 2A"Cs
634 HO2- Hydroperoxy anion 1A'Cs
635 HO2+ Hydroperoxy cation 3A"Cs
636 HO2+ Hydroperoxy cation 1A'Cs
637 HSO+ Sulfur Monoxide, S-protonated   
638 SOH Sulfur Hydroxide   
639 SOH+ Sulfur Monoxide, protonated   
640 HS2 Thiosulfeno radical 2A"Cs
641 H2CO Formaldehyde 1A1C2v
642 H2CO- formaldehyde anion 2A'Cs
643 H2CO- formaldehyde anion   
644 H2CO+ formaldehyde cation 2B2C2v
645 HOCH hydroxycarbene 1A'CS trans
646 HOCH hydroxycarbene 1A'CS cis
647 H2CS Thioformaldehyde 1A1C2v
648 H2CS- thioformaldehyde anion   
649 H2CS- thioformaldehyde anion   
650 H2CS+ thioformaldehyde cation 2B2C2v
651 H2CSe Selenoformaldehyde   
652 H2NO nitroxide 2B1C2v
653 H2NO nitroxide 2A'Cs
654 H2O2 Hydrogen peroxide 1AC2
655 H2O2 Hydrogen peroxide 1AgC2h
656 H2O2+ Hydrogen peroxide cation 2BgC2h
657 H2O2+ Hydrogen peroxide cation 2A1C2v
658 H2OO water oxide   
659 HOSH hydrogen thioperoxide   
660 H2S2 Disulfane 1AC2
661 H2S2+ hydrogen disulfide cation 2BgC2h
662 H2Se2 hydrogen diselenide   
663 CH2OH Hydroxymethyl radical 2AC1
664 CH2OH+ hydroxymethyl cation 1A'Cs
665 CH3O- methoxy anion 1A1C3v
666 CH3O+ Methoxy cation 3A1C3v
667 H2CSH+ Thioformaldehyde, protonated 1A'Cs
668 NH2OH hydroxylamine 1A'Cs
669 NH2OH+ Hydroxylamine cation   
670 NH3O Ammonia Oxide 1A1C3v
671 H2POH Phosphinous acid 1A1'CS trans
672 H2POH Phosphinous acid 1A1'CS cis
673 H3PO Phosphine oxide 1A1C3v
674 NH2SH Thiohydroxylamine   
675 NH2SH Thiohydroxylamine   
676 NH3S sulfidoazane   
677 H3O2+ hydrogen peroxide, protonated 1A'Cs
678 CH3OH Methyl alcohol 1A'Cs
679 CH3OH- Methyl alcohol anion 2A'Cs
680 CH3OH- Methyl alcohol anion 2A'CS eclipsed
681 CH3OH+ Methyl alcohol cation 2A"Cs
682 CH3OH+ Methyl alcohol cation 2AC1
683 CH3SH Methanethiol 1A'Cs
684 CH3SH+ Methanethiol cation 2A"Cs
685 SiH3OH silanol   
686 CH3SeH Methane selenol 1A'Cs
687 NH2OH2+ protonated hydroxylamine   
688 NH3OH+ N-protonated hydroxylamine   
689 H2OH2O water dimer 1A'Cs
690 CH3OH2+ Methanol, protonated 1A'Cs
691 CH3SH2+ protonated methylsulfide 1A'Cs
692 H5O2+ Dihydroxonium ion 1AC2
693 LiF lithium fluoride 1ΣC∞v
694 LiCl lithium chloride 1ΣC∞v
695 LiCl- lithium chloride anion 2ΣC∞v
696 LiCl+ lithium chloride cation 2ΠC∞v
697 NaF sodium fluoride 1ΣC∞v
698 NaF- sodium fluoride anion 2ΣC∞v
699 NaF+ sodium fluoride cation 2ΣC∞v
700 NaCl Sodium Chloride 1ΣC∞v
701 NaCl- sodium chloride anion 2ΣC∞v
702 NaCl+ sodium chloride cation 2ΠC∞v
703 CuF Copper monofluoride 1ΣC∞v
704 LiBr Lithium Bromide 1ΣC∞v
705 LiBr- lithium bromide anion 2ΣC∞v
706 LiBr+ lithium bromide cation 2ΠC∞v
707 CuCl Copper monochloride 1ΣC∞v
708 NaBr Sodium Bromide 1ΣC∞v
709 NaBr- sodium bromide anion 2ΣC∞v
710 NaBr+ sodium bromide cation 2ΠC∞v
711 LiF- lithium fluoride anion 2ΣC∞v
712 LiF+ lithium fluoride cation 2ΠC∞v
713 BeF- Beryllium monofluoride anion 1ΣC∞v
714 BeF+ Beryllium monofluoride cation 1ΣC∞v
715 MgF- magnesium fluoride anion 1ΣC∞v
716 MgF+ magnesium fluoride cation 1ΣC∞v
717 CaF Calcium monofluoride 2ΣC∞v
718 MgCl- magnesium monochloride anion 1ΣC∞v
719 MgCl+ magnesium monochloride cation 1ΣC∞v
720 CaCl calcium monochloride 2ΣC∞v
721 TiCl Titanium Monochloride 4ΣC∞v
722 ZnF Zinc monofluoride 2ΣC∞v
723 ZnCl Zinc monochloride 2ΣC∞v
724 CaBr Calcium monobromide   
725 BeCl- beryllium monochloride anion 1ΣC∞v
726 BeCl+ beryllium monochloride cation 1ΣC∞v
727 BF Boron monofluoride 1ΣC∞v
728 BF- Boron monofluoride anion 2ΠC∞v
729 BF+ Boron monofluoride cation 2ΣC∞v
730 AlF Aluminum monofluoride 1Σ+C∞v
731 AlF- Aluminum monofluoride anion 2ΠC∞v
732 AlF+ Aluminum monofluoride cation 2ΣC∞v
733 BCl- boron monochloride anion 2ΠC∞v
734 BCl+ boron monochloride cation 2ΣC∞v
735 AlCl Aluminum monochloride 1ΣC∞v
736 AlCl- aluminum monochloride anion 2ΠC∞v
737 AlCl+ aluminum monochloride cation 2ΣC∞v
738 ScF Scandium monofluoride 1ΣC∞v
739 BBr Boron monobromide 1ΣC∞v
740 GaF Gallium monofluoride 1ΣC∞v
741 GaF+ Gallium monofluoride cation 2ΣC∞v
742 AlBr Aluminum monobromide   
743 GaCl Gallium monochloride 1ΣGC∞v
744 GaCl+ Gallium monochloride cation 2ΣC∞v
745 GaBr Gallium monobromide   
746 CF Fluoromethylidyne 2ΠC∞v
747 CF- carbon monofluoride anion 3ΣC∞v
748 CF- carbon monofluoride anion 1ΣC∞v
749 CF+ carbon monofluoride cation 1ΣC∞v
750 CCl- carbon monochloride anion 3ΣC∞v
751 CCl+ carbon monochloride cation 1ΣC∞v
752 SiF silicon monofluoride 2ΠC∞v
753 SiF- silicon monofluoride anion 3ΣC∞v
754 SiF+ silicon monofluoride cation 1ΣC∞v
755 SiCl Clorosilylidyne 2ΠC∞v
756 SiCl- silicon monochloride anion 3ΣC∞v
757 SiCl+ silicon monochloride cation 1ΣC∞v
758 CBr Carbon monobromide 2ΠC∞v
759 GeF Germanium monofluoride 2ΠC∞v
760 GeF+ Germanium monofluoride cation 1ΣC∞v
761 GeCl Germanium monochloride 2ΠC∞v
762 GeCl+ Germanium monochloride cation   
763 SiBr Silicon monobromide 2ΠC∞v
764 SiBr+ Silicon monobromide cation   
765 NF nitrogen fluoride 1ΣC∞v
766 NF- nitrogen monofluorine anion 2ΠC∞v
767 NF+ nitrogen monofluoirde cation 2ΠC∞v
768 NCl nitrogen monochloride 3ΣC∞v
769 NCl nitrogen monochloride 1ΣC∞v
770 NCl- nitrogen monochloride anion 2ΠC∞v
771 NCl+ nitrogen monochloride cation 2ΠC∞v
772 PF phosphorus monofluoride 1ΔC∞v
773 PF- phosphorus monofluoride anion 2ΠC∞v
774 PF+ phosphorus monofluoride cation 2ΠC∞v
775 PCl phosphorus chloride 1ΣC∞v
776 PCl- phosphorus monochloride anion 2ΠC∞v
777 PCl+ phosphorus monochloride cation 2ΠC∞v
778 AsF Arsenic monofluoride 3ΣC∞v
779 AsF Arsenic monofluoride 1ΔC∞v
780 NBr nitrogen monobromide 3Σ-C∞v
781 AsCl Arsenic monochloride 3ΣC∞v
782 PBr Phosphorus monobromide   
783 FO Oxygen monofluoride 2ΠC∞v
784 FO- flourine oxide anion 1ΣC∞v
785 FO+ fluorine monoxide cation 3ΣC∞v
786 ClO Monochlorine monoxide 2ΠC∞v
787 ClO- chlorine monoxide anion 1ΣC∞v
788 ClO+ chlorine monoxide cation 3ΣC∞v
789 ClO+ chlorine monoxide cation 1ΣC∞v
790 SF Monosulfur monofluoride 2ΠC∞v
791 SF- sulfur monofluoride anion 1ΣC∞v
792 SF+ sulfur monofluoride cation 3ΣC∞v
793 SF+ sulfur monofluoride cation 1ΣC∞v
794 SCl sulfur monochloride 2ΠC∞v
795 SCl- sulfur monochloride anion 1ΣC∞v
796 SCl+ sulfur monochloride cation 3ΣgC∞v
797 SCl+ sulfur monochloride cation 1ΣC∞v
798 BrO Bromine monoxide 2ΠC∞v
799 BrO- Bromine monoxide anion 1ΣC∞v
800 BrO+ Bromine monoxide cation   
801 SeF Selenium monofluoride 2ΠC∞v
802 SBr Sulfur monobromide radical   
803 SBr+ Sulfur monobromide cation   
804 SeCl Selenium monochloride 2ΠC∞v
805 SeBr Selenium monobromide   
806 BrCl Bromine monochloride 1ΣC∞v
807 F2 Fluorine diatomic 1ΣgD∞h
808 F2- flourine diatomic anion 2ΣuD∞h
809 F2+ flourine diatomic cation 2ΠgD∞h
810 ClF Chlorine monofluoride 1Σ+C∞v
811 ClF+ clorine monofluoride cation 2ΠC∞v
812 Cl2 Chlorine diatomic 1ΣgD∞h
813 Cl2- chlorine diatomic anion 2ΣuD∞h
814 Cl2+ chlorine diatomic cation 2ΠgD∞h
815 BrF Bromine monofluoride 1ΣC∞v
816 BrF- bromine fluoride anion 2ΣC∞v
817 BrF+ bromine fluoride cation 2ΠC∞v
818 BrCl- bromine chloride anion 2ΣC∞v
819 BrCl+ bromine chloride cation 2ΠC∞v
820 Br2 Bromine diatomic 1ΣgD∞h
821 Br2- bromine diatomic anion 2ΣuD∞h
822 Br2+ bromine diatomic cation 2ΠgD∞h
823 HCF Fluoromethylene 1A'Cs
824 HCF Fluoromethylene 3A"Cs
825 HCCl Chloromethylene 1A'Cs
826 HCCl Chloromethylene 3A"Cs
827 HSiF fluorosilylene   
828 HSiCl Chlorosilylene   
829 HSiBr monobromosilylene   
830 CHBr bromomethylene 1A'Cs
831 CHBr bromomethylene 3A"Cs
832 HOF Hypofluorous acid 1A'Cs
833 HOCl hypochlorous acid 1A'Cs
834 HOCl+ hypochlorous acid cation   
835 HOBr Hypobromous acid 1A'Cs
836 HOBr+ Hypobromous acid cation 2A"Cs
837 F2H+ Fluorine, protonated 1A'Cs
838 FHF- Hydrogen difluoride anion 1ΣgD∞h
839 ClFH+ Chlorine fluoride, F-protonated   
840 FClH+ Chlorine fluoride, Cl-protonated   
841 Cl2H+ Chlorine, protonated 1A'Cs
842 CH2Br bromomethyl radical 2A'Cs
843 CH2Br bromomethyl radical   
844 CH2F fluoromethyl radical 2ACs
845 CH2F+ fluoromethyl cation   
846 CH2Cl+ chloromethyl cation   
847 CH2Cl chloromethyl radical 2A'Cs
848 CH2Cl chloromethyl radical 2B1C2v
849 NH2F monofluoroamine 1A'Cs
850 NH2Cl chloramine 1A'Cs
851 CH3F+ methyl fluoride cation   
852 CD3F methylfluoride-d3 1A1C3v
853 CH3F Methyl fluoride 1A1C3v
854 CD3Cl methyl chloride d3 1A1C3v
855 CH3Cl Methyl chloride 1A1C3v
856 CH3Cl+ Methyl chloride cation   
857 SiH3F monofluorosilane 1A1C3v
858 SiH3Cl chlorosilane 1A1C1
859 CH3Br methyl bromide 1A1C3v
860 GeH3F monofluorogermane   
861 GeH3Cl monochlorogermane   
862 SiH3Br bromosilane 1A1C3v
863 NH3Cl+ protonated monochloroammonia   
864 CH3ClH+ methyl chloride, protonated   
865 NH4Cl Ammonium chloride   
866 LiNe+ Lithium Neon cation   
867 Ne2 Neon diatomic 1ΣgD∞h
868 Ne2+ Neon diatomic cation 2ΣuD∞h
869 Ar2 Argon diatomic 1SgD∞h
870 Ar2+ Argon diatomic cation 2ΣuD∞h
871 Li3 Lithium trimer 2B2C2v
872 Li3+ Lithium trimer cation 1A1'D3h
873 C3 carbon trimer 1ΣgD∞h
874 C3 carbon trimer 1A1C2v
875 C3+ carbon trimer cation 2ΣuD∞h
876 SiC2 Silicon dicarbide   
877 C3H3 cyclopropenyl radical 2A'Cs
878 C3H3- Propargyl anion 1A'Cs
879 C3H3+ cyclopropenyl cation 1A1D3h
880 C3H3+ Propargyl cation 1A1C2v
881 C3H4 cyclopropene 1A1C2v
882 CH2CCH2 allene 1A1D2d
883 CH3CCH propyne 1A'C3v
884 C3H5 Allyl radical 2A2C2v
885 C3H5 Allyl radical 2A"Cs
886 C3H5+ Allyl cation 1A1C2v
887 CH3CHCH 1-propenyl radical 2A'Cs
888 Zn(CH3)2 dimethyl zinc 1A1'D3h
889 C3H6 Cyclopropane 1A1'D3h
890 CH2CHCH3 Propene 1A'Cs
891 C3H7 n-Propyl radical 2A"C1
892 C3H7+ cyclopropane, protonated   
893 CH3CHCH3 Isopropyl radical 2AC2
894 CH3CHCH3+ Isopropyl cation 1AC2
895 C3H8 Propane 1A1C2v
896 SiH2(CH3)2 dimethylsilane 1A1C2v
897 Si3H8 trisilane   
898 LiCN lithium cyanide 1ΣC*V LiCN
899 LiCN lithium cyanide 1A'Cs
900 LiCN lithium cyanide 1ΣC*V LiNC
901 NaCN Sodium Cyanide 1ΣC∞v
902 NaCN Sodium Cyanide 1ACs
903 NaCN Sodium Cyanide 1ΣC∞v
904 KCN Potassium cyanide 1ΣC∞v
905 KCN Potassium cyanide 1ΣC∞v
906 KCN Potassium cyanide 1A'Cs
907 ZnCN Zinc monocyanide 2ΣC∞v
908 ZnNC Zinc isocyanide 2ΣC∞v
909 AlCN Aluminum monocyanide   
910 AlNC Aluminum isocyanide   
911 CN2 3H-Diazirin-3-ylidene 1A1C2v
912 CNN Diazocarbene   
913 NCN Cyanoimidogen 3ΣgD∞h
914 NCN Cyanoimidogen 1ΣgD∞h
915 N3 azide radical 2ΠgD∞h
916 N3- azide anion 1ΣGD∞h
917 N3+ azide cation 3ΣgD∞h
918 N3+ azide cation 3ΣC∞v
919 HCCN cyanomethylene 3A"Cs
920 HCCN cyanomethylene 3ΣC∞v
921 HCCN cyanomethylene   
922 HN3 hydrogen azide 1A'Cs
923 HN3+ Hydrazoic acid cation   
924 HNCNH diiminomethane 1AC2
925 CH2NN diazomethane 1A1C2v
926 NH2CN cyanamide 1A'Cs
927 NH2CN cyanamide 1A1C2v
928 HNNNH+ 1,2-Triazadienium   
929 NH2NN+ hydrazoic acid, protonated   
930 CH3CN Acetonitrile 1A1C3v
931 CH3CN- acetonitrile anion 2EC3v
932 CH3CN- acetonitrile anion 2A'Cs
933 CH3CN+ Acetonitrile cation 2A"Cs
934 CH3NC methyl isocyanide 1A1C3v
935 CHNCH2 2H-Azirine   
936 CHNHCH 1H-Azirine   
937 H2CCNH Ethenimine   
938 H2CNCH methyleneaminomethylene   
939 HCCNH2 Ethynamine   
940 HCNCH2+ 2H-Azirine cation   
941 HNCNH2+ diiminomethane, protonated 1A'Cs
942 NCNH3+ Cyanamide, protonated 1A1C3v
943 NH2CNH+ cyanamide, cn protonated   
944 NH3CN+ cyanamide, amine protonated   
945 CH2CHNH vinylazine 2A"CS cis
946 CH2CHNH vinylazine 2A"CS trans
947 CH3CHN methylmethaniminyl radical 2A'Cs
948 NHCHNH2 aminomethanimine 1AC1
949 CH3CHNH ethanimine 1A'CS NH down
950 C2H5NH+ Protonated Aziridine 1A1C2v
951 C2H6N+ aziridine, protonated 1A1C2v
952 NH2CH2NH2 diaminomethane 1A1C2v
953 CH3CH2NH2 Ethylamine 1A'Cs
954 CH3CH2NH2 Ethylamine   
955 CH3NHCH3 Dimethylamine 1A'Cs
956 CH3PHCH3 dimethylphosphine 1A'Cs
957 (CH3)2NH2+ dimethylammonium cation 1A1C2v
958 CH3CH2NH3+ ethylamine, protonated 1A'Cs
959 Li2O dilithium oxide 1ΣgD∞h
960 Li2O+ dilithium oxide cation 2ΠD∞h
961 Li2S dilithium sulfide 1ΣGD∞h
962 Li2S dilithium sulfide 1A1C2v
963 Na2O disodium monoxide 1ΣgLinear
964 Na2O disodium monoxide 1A1C2v
965 Na2S Sodium sulfide   
966 Na2S Sodium sulfide   
967 LiO2 Lithium dioxide   
968 NaO2 Sodium superoxide   
969 CCO Dicarbon monoxide 3ΣC∞v
970 CCO Dicarbon monoxide 1ΠC∞v
971 NCO isocyanato radical 2ΠC∞v
972 SCN- thiocyanide anion 1ΣC∞v
973 BO2- Boron dioxide anion 1ΣgD∞h
974 BO2+ Boron dioxide cation 3ΣgD∞h
975 N2O Nitrous oxide 1ΣC∞v
976 N2O- Nitrous oxide anion 2A'Cs
977 N2O+ Nitrous oxide cation 2ΠC∞v
978 NNS Nitrogen sulfide 1ΣC∞v
979 PPO Phosphorus oxide phosphide 1ΣC∞v
980 CO2 Carbon dioxide 1ΣgD∞h
981 CO2- Carbon dioxide anion 2A1C2v
982 CO2+ Carbon dioxide cation 2ΠgD∞h
983 CO2+ Carbon dioxide cation 2ΠC∞v
984 OCS Carbonyl sulfide 1ΣC∞v
985 OCS+ Carbonyl sulfide cation 2ΠC∞v
986 CS2 Carbon disulfide 1ΣgD∞h
987 CS2- Carbon disulfide anion 2A1C2v
988 CS2+ Carbon disulfide cation 2ΠD∞h
989 TiO2 Titanium dioxide 1A1C2v
990 SiS2 Silicon disulfide 1ΣGD∞h
991 GeO2 Germanium dioxide 1ΣgD∞h
992 OCSe Carbonyl selenide 1ΣC∞v
993 SCSe Carbon sulfide selenide   
994 GeS2 Germanium disulfide 1ΣGD∞h
995 CSe2 Carbon diselenide 1A1D∞h
996 NO2 Nitrogen dioxide 2A1C2v
997 NO2- Nitrogen dioxide anion 1A1C2v
998 NO2+ Nitrogen dioxide cation 1ΣGD∞h
999 NSO sulfinyl amidogen   
1000 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1001 SNO Nitrogen oxide sulfide   
1002 AsO2 Aresenic dioxide 2A1C2v
1003 O3 Ozone 1A1Cs
1004 O3- Ozone anion 2B1C2v
1005 O3+ Ozone cation 2A1C2v
1006 SO2 Sulfur dioxide 1A1C2v
1007 SO2- Sulfur dioxide anion 2B1C2v
1008 SO2+ Sulfur dioxide cation 2A1C2v
1009 SSO Disulfur monoxide 1A'Cs
1010 S3 Sulfur trimer 1A1C2v
1011 S3 Sulfur trimer   
1012 S3- Sulfur trimer anion 2B1C2v
1013 S3+ Sulfur trimer cation 2B2C2v
1014 SeO2 Selenium dioxide 1A1C2v
1015 SeO2+ Selenium dioxide cation 2A1C2v
1016 HCCO ketenyl radical 2ΠC∞v
1017 HCCO ketenyl radical 2A"Cs
1018 HCNO fulminic acid 1ΣC∞v
1019 HCNO fulminic acid 1A'Cs
1020 HOCN cyanic acid 1A'Cs
1021 HNCS Isothiocyanic acid   
1022 HSCN thiocyanic acid 1A'Cs
1023 HCO2- formate anion 1A1C2v
1024 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1025 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1026 HCOO formate neutral radical 2A'Cs
1027 HOCO Hydrocarboxyl radical 1A'cis
1028 HOCO Hydrocarboxyl radical 1A'trans
1029 HOCO+ Hydrocarboxyl cation 1A'Cs
1030 HNO2+ nitrous acid cation 2A'Cs
1031 O3H+ protonated ozone 1A'Cs
1032 O3H+ protonated ozone   
1033 SO2H+ protonated sulfur dioxide 1A'Cs
1034 C2H2O Oxirene 1A1C2v
1035 CH2CO Ketene 1A1C2v
1036 CH2CO+ Ketene cation 2B1C2v
1037 HCCOH ethynol 1A'Cs
1038 CH2CS Thioketene   
1039 Be(OH)2 Beryllium hydroxide   
1040 Be(OH)2 Beryllium hydroxide   
1041 Mg(OH)2 Magnesium dihydroxide 1AC2
1042 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1043 NH2NO Nitrosamide 1AC1
1044 CH2O2 Dioxirane 1A1C2v
1045 H2COO Dioxymethyl radical 2A'Cs
1046 H2COO+ dioxymethyl cation 2A'Cs
1047 HCOOH Formic acid 1A'Cs
1048 HCOOH Formic acid   
1049 H2O3 Hydrogen trioxide 1AC2
1050 HSSSH trisulfane 1AC2
1051 HSSSH trisulfane 1A'Cs
1052 NaOCH3 Sodium methoxide 1A1C3v
1053 CH2BOH hydroxy(methylene)borane 1A'Cs
1054 BH3CO Borane carbonyl 1A1C3v
1055 CH3BO Borane, methyloxo- 1A1C3v
1056 CH2CHO Vinyloxy radical 2A"Cs
1057 CH2COH+ ketene, protonated   
1058 CH3CO+ acetyl cation 1A1C3v
1059 CH2NOH formaldoxime 1A'Cs
1060 CH3NO nitrosomethane 1A'Cs
1061 CHONH2 formamide 1A'Planar
1062 CHONH2 formamide 1ANon-Planar
1063 CNOH3 1,2-oxaziridine 1AC1
1064 HOCHNH hydroxymethylimine 1A'CS H all up
1065 HOCHNH hydroxymethylimine 1A'CS OH down
1066 HOCHNH hydroxymethylimine 1A'CS CH up
1067 CHSNH2 thioformamide   
1068 NHCHSH Methanimidothioic acid   
1069 CH2OOH CH2OOH radical 2AC1
1070 CH3OO methylperoxy radical 2A"Cs
1071 CH3OO- methylperoxy anion 1A'Cs
1072 CH3OO+ methylperoxy cation 1A'Cs
1073 C2H4O Ethylene oxide 1A1C2v
1074 C2H4O+ ethylene oxide cation   
1075 CH2CHOH ethenol 1A'Cs
1076 CH3CHO Acetaldehyde 1A'Cs
1077 CH3CHO+ acetaldehyde cation   
1078 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1079 C2H4S Thiirane 1A1C2v
1080 CH2CHSH Ethenethiol   
1081 CH3CHS Thioacetaldehyde 1A'C1
1082 H2CONH2+ protonated formamide 1A'Cs
1083 NH2CHOH+ Formamide, O-protonated   
1084 CH2(OH)2 methanediol 1AC2
1085 CH3SSH Hydrogen methyl disulfide   
1086 HSCH2SH Methanedithiol   
1087 C2H4OH+ ethylene oxide, protonated 1A'Cs
1088 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1089 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1090 CH3CH2O Ethoxy radical 2A'Cs
1091 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1092 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1093 CH3OCH2 methoxymethyl radical 2AC1
1094 NH2CH2OH aminomethanol   
1095 CH3CH2OH Ethanol 1A'Cs
1096 CH3OCH3 Dimethyl ether 1A1C2v
1097 CH3CH2SH ethanethiol 1A'Cs
1098 CH3CH2SH ethanethiol 1AC1
1099 CH3SCH3 Dimethyl sulfide 1A1C2v
1100 CH3SCH3+ dimethyl sulfide cation   
1101 CH3SeCH3 dimethylselenide 1A1C2v
1102 CuF2 Copper difluoride 2ΠgD∞h
1103 ZnF2 Zinc difluoride 1ΣGD∞h
1104 CNF iso cyanogen fluoride 1ΣC∞v
1105 FCN Cyanogen fluoride 1ΣC∞v
1106 ClCN chlorocyanogen 1ΣC∞v
1107 BrCN Cyanogen bromide 1ΣC∞v
1108 FBO Boron monofluoride monoxide   
1109 BeF2 Beryllium fluoride 1ΣgD∞h
1110 MgF2 Magnesium fluoride 1ΣgD∞h
1111 BeCl2 Beryllium chloride 1ΣgD∞h
1112 CaCl2 Calcium Chloride 1ΣgD∞h
1113 ZnCl2 Zinc dichloride 1ΣGD∞h
1114 BeBr2 Beryllium bromide   
1115 CaBr2 Calcium dibromide   
1116 CaF2 Calcium difluoride 1ΣgC2v
1117 FCO Carbonyl fluoride 2A'Cs
1118 FCO+ Carbonyl fluoride cation 1ΣC∞v
1119 ClCO carbonyl monochloride 2A'Cs
1120 BF2 Boron difluoride radical 2A1C2v
1121 FNO Nitrosyl fluoride 1A'Cs
1122 ClNO Nitrosyl chloride 1A'Cs
1123 FNS Thionitrosyl fluoride 1A'Cs
1124 FSN Thiazyl fluoride 1A'Cs
1125 OPCl Phosphorus oxychloride   
1126 BrNO Nitrosyl bromide 1A'Cs
1127 CF2 Difluoromethylene 1A1D∞h
1128 CF2 Difluoromethylene 3B1C2v
1129 CF2- Difluoromethylene anion 2B1C2v
1130 CF2+ Difluoromethylene cation 2A1C2v
1131 CFCl chlorofluoromethylene 1A'Cs
1132 SiF2 Silicon difluoride 1A1C2v
1133 SiF2 Silicon difluoride 3B1C2v
1134 SiF2+ Silicon difluoride cation 2A1C2v
1135 CCl2- dichloromethylene anion 2B1C2v
1136 CCl2+ dichloromethylene cation 2A1C2v
1137 GeF2 Germanium difluoride 1A1C2v
1138 GeCl2 Germanium dichloride 1A1C2v
1139 CBr2 dibromomethylene 1A1C2v
1140 CBr2 dibromomethylene 3B1C2v
1141 FOO+ Fluorine dioxide cation   
1142 ClOO+ chloroperoxy cation 1A'Cs
1143 OClO Chlorine dioxide 2B1D∞h
1144 OClO- Chlorine dioxide anion 1A'Cs
1145 OClO+ Chlorine dioxide cation 1A1C2v
1146 ClSO Sulfur chloride oxide 2A"Cs
1147 BrOO Bromine dioxide   
1148 OBrO Bromine dioxide radical 2B1C2v
1149 NF2+ Difluoroamino cation 1A1C2v
1150 PF2 Phosphorus difluoride   
1151 PF2+ Phosphorus difluoride cation   
1152 FClO chlorosyl fluoride 1A'Cs
1153 F2O Difluorine monoxide 1A1C2v
1154 ClOF Chlorine hypofluorite 1A'Cs
1155 SF2 sulfur difluoride 1A1C2v
1156 SF2- sulfur difluoride anion 2A'Cs
1157 SF2- sulfur difluoride anion 2ΠD∞h
1158 SF2+ sulfur difluoride cation 2B1C2v
1159 SCl2 Sulfur dichloride 1A1C2v
1160 SeF2 Selenium difluoride   
1161 BrOCl Bromine hypochlorite 1A'Cs
1162 SeCl2 Selenium Dichloride   
1163 SBr2 Sulfur dibromide   
1164 SeBr2 Selenium dibromide   
1165 BrOBr Bromine oxide 1A1C2v
1166 F3- trifluoride anion 1ΣgD∞h
1167 Cl3- trichloride anion 1ΣgD∞h
1168 Br3- tribromide anion   
1169 SFCl Sulfur chloride fluoride   
1170 HCCF Fluoroacetylene 1ΣC∞v
1171 HCCF+ fluoroacetylene cation 2ΠC∞v
1172 HCCCl Chloroacetylene 1ΣC∞v
1173 HCCBr bromoacetylene 1ΣC∞v
1174 HFCO formyl fluoride 1A'Cs
1175 HFCO+ formyl fluoride cation 2A'Cs
1176 COHCl Formyl chloride 1A'Cs
1177 COHBr Formyl bromide 1A'Cs
1178 CHCl2 dichloromethyl radical 2B1C2v
1179 CHCl2 dichloromethyl radical 2A'Cs
1180 CHF2 difluoromethyl radical 2ACs
1181 CHF2+ difluoromethyl cation   
1182 CHFCl Chlorofluoromethyl radical   
1183 CHFCl+ Chlorofluoromethyl cation   
1184 CHCl2+ dichloromethyl cation   
1185 CHBr2 dibromomethyl radical   
1186 HOClO Chlorous acid 1AC1
1187 NHF2 difluoramine   
1188 NHCl2 dichloroamine   
1189 CH2F2 Methane, difluoro- 1A1C2v
1190 CH2FCl fluorochloromethane 1A'Cs
1191 SiH2F2 difluorosilane   
1192 CH2Cl2 Methylene chloride 1A1C2v
1193 CH2BrF Methane, bromofluoro- 1A'Cs
1194 CH2BrCl Methane, bromochloro- 1A'Cs
1195 CH2Br2 dibromomethane 1A1C2v
1196 SiH2Cl2 dichlorosilane 1A1C2v
1197 CH3MgBr Methyl Magnesium Bromide   
1198 CH2CHF Ethene, fluoro- 1A'Cs
1199 C2H3Cl Ethene, chloro- 1A'Cs
1200 C2H3Br vinyl bromide 1A'Cs
1201 CH2FOH fluoromethanol   
1202 CH3OCl methyl hypochlorite 1A'Cs
1203 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1204 CHClCH3 1-chloroethyl radical 2AC1
1205 C2H5F fluoroethane 1A'Cs
1206 CH3CH2Cl Ethyl chloride 1A'Cs
1207 C2H5Br Ethyl bromide 1A'Cs
1208 KrF2 Krypton difluoride 1ΣGD∞h
1209 B4H10 Tetraborane(10) 1A1C2v
1210 C4 Carbon tetramer 3ΣgD∞h
1211 C4 Carbon tetramer   
1212 C4+ Carbon tetramer cation 2ΠgD∞h
1213 C4H2 Diacetylene 1ΣgD∞h
1214 C4H2+ diacetlyene cation 2ΠgD∞h
1215 C2H3CCH 1-Buten-3-yne 1A'C1
1216 C4H4 cyclobutadiene 1AgD2h
1217 C4H4 Tetrahedrane   
1218 C4H6 1-Methylcyclopropene 1AC1
1219 C4H6 Cyclobutene 1A1C2v
1220 C4H6 Methylenecyclopropane 1A1C2v
1221 CH2CCHCH3 1,2-Butadiene 1A'C1
1222 CH2CHCHCH2 1,3-Butadiene 1AC2
1223 CHCCH2CH3 1-Butyne 1A'Cs
1224 CH3CHCHCH2 methylallyl radical 2A"Cs
1225 C4H8 methylcyclopropane 1A'Cs
1226 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1227 CH2CHCH2CH3 1-Butene 1AC1
1228 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1229 CH3CH(CH3)CH3 Isobutane 1A1C3v
1230 CH3CH2CH2CH3 Butane 1AgAnti
1231 CH3CH2CH2CH3 Butane 1AGauche
1232 Li3N trilithium nitride 1A'D3h
1233 Li3N trilithium nitride 1A1C3v
1234 C2N2 Cyanogen 1ΣgD∞h
1235 As4 Arsenic tetramer 1A1Td
1236 HCCCN Cyanoacetylene 1ΣC∞v
1237 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1238 H2CNCN cyanamide, methylene   
1239 HNCCNH Ethenediimine   
1240 C3H3N acrylonitrile 1A'Cs
1241 C3H3N+ acrylonitrile cation 2A"Cs
1242 CH3N3 methyl azide 1A'Cs
1243 NH2CCNH2 Diaminoacetylene 1AC2
1244 NH2CCNH2 Diaminoacetylene 1A1D2d
1245 NH2CH2CN Aminoacetonitrile 1A'Cs
1246 CH3NHN2+ methyl azide, protonated 1AC1
1247 C2H5CN ethyl cyanide 1A'Cs
1248 CH5N3 Guanidine 1AC1
1249 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1250 H2NCHCHNH2 diaminoethylene   
1251 CH6N3+ guanidinium 1A1'D3h
1252 CH6N3+ guanidinium 1A1D3
1253 C3H7N Cyclopropylamine 1A'C1
1254 CH7N3 triaminomethane   
1255 C4H8 cyclobutane 1A1D2d
1256 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1257 N(CH3)3 Trimethylamine 1A1C3v
1258 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1259 P(CH3)3 trimethylphosphine 1A1C3v
1260 N(SiH3)3 trisilylamine   
1261 (CH3)3NH+ protonated trimethyl amine   
1262 C3H7NH3+ n-propylamine, protonated 1A'Cs
1263 K2O2 dipotassium dioxide   
1264 C3O Tricarbon monoxide 1ΣC∞v
1265 ONNO NO dimer 1Agtrans C2H
1266 ONNO NO dimer 1A1cis C2V
1267 S2N2 Disulfur dinitride 1AGD2h
1268 CS3-- Carbonotrithioate   
1269 NO3- nitrate anion 1A1'D3h
1270 NO3+ nitrogen trioxide cation 1A1C2v
1271 SO3 Sulfur trioxide 1A1'D3h
1272 SO3- Sulfur trioxide anion 2A1pyramidal
1273 SO3- Sulfur trioxide anion 2A2"planar
1274 SO3-- Sulfate dianion   
1275 SO3+ Sulfur trioxide cation 2A2'D3h
1276 SeO3 selenium trioxide 1A1'D3h
1277 S4 Sulfur tetramer   
1278 S4 Sulfur tetramer   
1279 S4 Sulfur tetramer   
1280 HCO3- bicarbonate anion   
1281 HNO3 Nitric acid 1A'Cs
1282 HSO3 Hydroxysulfonyl radical 2AC1
1283 NH2NO2 nitramide 1A'Cs
1284 C3H2O Propadienal   
1285 C3H2O Propadienal   
1286 C2H2O2 Ethanedial 1AgC2h
1287 H2CO3 Carbonic acid 1A1C2v
1288 H2NO3+ Nitric Acid, Protonated 1A1C2v
1289 H2SO3 Sulfurous acid 1A'Cs
1290 CH3NCO methylisocyante   
1291 HOCH2CN cyanomethanol   
1292 CH3COO- acetate anion 1A'eclipsed
1293 CH3NO2 Methane, nitro- 1A'Cs
1294 CH3ONO Methyl nitrite 1A'C1
1295 NH2COOH Carbamic acid 1A'Cs
1296 NH2COOH Carbamic acid 1AC1
1297 H3AlO3 Aluminum hydroxide   
1298 H3CO3+ carbonic acid, protonated 1A'C3h
1299 C3H4O Cyclopropanone 1A1C2v
1300 CH2CHCHO Acrolein 1A'Cs
1301 CH2CHCHO Acrolein   
1302 NH2CONH2 Urea 1AC2
1303 NH2CONH2 Urea 1A1C2v
1304 CH3COOH Acetic acid 1A'Cs
1305 CH3OCHO methyl formate 1A'Cs
1306 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1307 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1308 NH3COOH+ protonated Carbamic acid 1A'Cs
1309 CH3COCH2 Acetonyl radical 2A"Cs
1310 CH2C(OH)NH2 1-amino vinyl alchohol   
1311 CH3C(OH)=NH Ethaninidic acid   
1312 CH3CHNOH Acetaldoxime 1A'CS trans
1313 CH3CHNOH Acetaldoxime 1A'CS cis
1314 CH3CONH2 Acetamide 1A'C1
1315 HCONHCH3 N-methylformamide 1A'CS cis
1316 HCONHCH3 N-methylformamide 1A'CS trans
1317 CH3CSNH2 Ethanethioamide   
1318 CH5N2O+ urea, N-protonated 1A'Cs
1319 H2NCOHNH2+ urea, protonated 1A'Cs
1320 C2H5OO ethylperoxy radical 2A'Cs
1321 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1322 C3H5OH Cyclopropanol 1AC1
1323 C3H6O 2-Propen-1-ol 1AC1
1324 C3H6O Acetone enol 1A'Cs
1325 C3H6O Oxetane 1A1C2v
1326 C3H6O Oxetane 1A'Cs
1327 C3H6O Propylene oxide 1AC1
1328 CH3CH2CHO Propanal 1A'Cs
1329 CH3COCH3- acetone anion 2A'Cs
1330 C3H6S Thietane 1A'Cs
1331 C3H6S Thiirane, methyl- 1AC1
1332 CH3CSCH3 Thioacetone 1A1C2v
1333 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1334 C3H7OH 1-Propanol 1A'Cs
1335 C3H7OH 1-Propanol   
1336 CH3CHOHCH3 Isopropyl alcohol 1AC1
1337 CH3OC2H5 Ethane, methoxy- 1A'Cs
1338 Li2F2 Lithium fluoride dimer   
1339 C2F2 difluoroacetylene 1ΣgD∞h
1340 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1341 FNO2 Nitryl fluoride 1A1C2v
1342 FONO Nitrosyl hypofluorite 1A'CS cis
1343 ClNO2 Nitryl chloride 1A1C2v
1344 ClONO chlorine nitrite 1A'CS cis
1345 BrONO Bromine nitrite 1A'CS trans
1346 N2F2 (Z)-Difluorodiazene 1A1C2v
1347 CF2O Carbonic difluoride 1A1C2v
1348 CF2O+ Carbonic difluoride cation   
1349 COFCl Carbonic chloride fluoride 1A'Cs
1350 CCl2O Phosgene 1A1C2v
1351 Cl2CS Thiophosgene 1A1C2v
1352 COBr2 Carbonic dibromide 1A1C2v
1353 BF3 Borane, trifluoro- 1A'D3h
1354 BF3- Borane, trifluoro- anion 2A1C3v
1355 BF3+ boron trifluoride cation 2B2C2v
1356 BF3+ boron trifluoride cation   
1357 AlF3 Aluminum trifluoride 1A1'D3h
1358 BClF2 Chlorodifluoroborane   
1359 ScF3 Scandium trifluoride 1A1'D3h
1360 BCl3 Borane, trichloro- 1A1'D3h
1361 BCl3+ Boron Trichloride cation   
1362 GaF3 Gallium trifluoride 1A1'D3h
1363 GaCl3 Gallium trichloride 1A1'D3h
1364 BBr3 Boron tribromide 1A1'D3h
1365 ClO3- chlorate anion 1A1C3v
1366 CF3- Trifluoromethyl anion 1A1C3v
1367 CF3+ Trifluoromethyl cation 1A1'D3h
1368 CF2Cl difluorochloromethyl radical   
1369 SiF3 Silicon trifluoride radical 2A1C3v
1370 SiF3+ Silicon trifluoride cation 1A1'D3h
1371 CFCl2 dichlorofluoromethyl radical   
1372 CCl3+ Trichloromethyl cation 1A1'D3h
1373 SiCl3+ trichlorosilyl cation 1A1'D3h
1374 CBr3 tribromomethyl radical   
1375 FOOF Perfluoroperoxide 1AC2
1376 ClO2F Chloryl fluoride 1A'Cs
1377 F2SO Thionyl Fluoride 1A'Cs
1378 ClOOCl Dichlorine dioxide 1AC2
1379 SOCl2 thionyl chloride 1A'Cs
1380 SSCl2 Thiothionyl chloride   
1381 SeOCl2 selenium oxychloride 1A'Cs
1382 NF3 Nitrogen trifluoride 1A1C3v
1383 NF3- Nitrogen trifluoride anion 2A1C3v
1384 NF3- Nitrogen trifluoride anion 2ACs
1385 NF3+ Nitrogen trifluoride cation 2A1C3v
1386 PF3 Phosphorus trifluoride 1A1C3v
1387 NCl3 nitrogen trichloride 1A1C3v
1388 AsF3 Arsenic trifluoride 1A1C3v
1389 PCl3 Phosphorus trichloride 1A1C3v
1390 AsCl3 Arsenous trichloride 1A1C3v
1391 NBr3 Nitrogen Tribromide 1A1C3v
1392 PBr3 Phosphorus tribromide 1A1C3v
1393 SF3 Sulfur trifluoride 2A'Cs
1394 ClF3 Chlorine trifluoride 1A1'D3h
1395 ClF3 Chlorine trifluoride 1A1C2v
1396 BrF3 Bromine trifluoride 1A1C2v
1397 HClO3 Chloric Acid 1A'Cs
1398 HClO3 Chloric Acid 1AC1
1399 CHF3 Methane, trifluoro- 1A1C3v
1400 CHF2Cl difluorochloromethane 1A'Cs
1401 SiHF3 trifluorosilane   
1402 CHFCl2 fluorodichloromethane 1A'Cs
1403 CDCl3 trichloromethane-d 1A1C3v
1404 CHCl3 Chloroform 1A1C3v
1405 CHBrF2 Methane, bromodifluoro- 1A'Cs
1406 SiHCl3 Trichlorosilane 1A1C3v
1407 CHFClBr fluorochlorobromomethane 1AC1
1408 CHBrCl2 Methane, bromodichloro- 1A'Cs
1409 CHBr2F dibromofluoromethane   
1410 CHClBr2 Methane, dibromochloro- 1A'Cs
1411 CHBr3 bromoform 1A1C3v
1412 NF3H+ protonated nitrogen trifluoride 1A1C3v
1413 AsF3H+ Arsenic trifluoride, protonated   
1414 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1415 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1416 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1417 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1418 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1419 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1420 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1421 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1422 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1423 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1424 CH3COF Acetyl fluoride 1A'NULL
1425 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1426 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1427 CH3COCl Acetyl Chloride 1A'Cs
1428 C2H4F2 1,2-difluoroethane 1AgC2H anti
1429 C2H4F2 1,2-difluoroethane 1AC2 gauche
1430 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1431 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1432 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1433 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1434 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1435 CH2BrCH2Cl 1-bromo-2-chloroethane   
1436 CH2BrCH2Cl 1-bromo-2-chloroethane   
1437 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1438 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1439 CH2CHCH2F Allyl Fluoride   
1440 CH2CHCH2F Allyl Fluoride   
1441 CH3CHCHF trans-1-Fluoro-1-propene   
1442 C3H5Cl 1-Propene, 3-chloro- 1AC1
1443 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1444 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1445 CH2FCH2OH 2-fluoroethanol   
1446 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1447 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1448 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1449 CH2FCH2CH3 1-Fluoropropane   
1450 CH3CHFCH3 2-Fluoropropane 1A'Cs
1451 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1452 CH3CH2CH2Br n-propyl bromide 1A'Cs
1453 CH3CHBrCH3 i-propyl bromide 1A'Cs
1454 B5H9 pentaborane9   
1455 C5H4 pentatetraene   
1456 C5H5 cyclopentadienyl radical 2B1C2v
1457 C5H5- cylopentadienyl anion 1A1'D5h
1458 C5H6 Propellane 1A1D3h
1459 C5H7 cyclopentenyl radical 2A2C2v
1460 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1461 C5H8 1-pentyne 1A'Cs
1462 C5H8 Bicyclo[1.1.1]pentane   
1463 C5H8 Ethenylcyclopropane 1A'Cs
1464 CH2CHCH2CH2CH3 1-pentene 1AC1
1465 Si(CH3)4 tetramethylsilane 1A1Td
1466 N2O3 Dinitrogen trioxide 1A'Cs
1467 C3H2N2 Malononitrile 1A1Cs
1468 CH2N4 1H-Tetrazole 1A'Cs
1469 C3H3N2 imidazolyl radical 2B1C2v
1470 C3H3N2- imidizolyl anion 1A1C2v
1471 C4H4N pyrrolide radical 2A2C2v
1472 C4H4N- pyrrolide anion 1A1C2v
1473 C3H4N2 1H-Imidazole 1A'Cs
1474 C3H4N2 2H-Imidazole 1A1C2v
1475 C3H4N2 4H-Imidazole 1A'Cs
1476 C4H5N Pyrrole 1A1C2v
1477 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1478 C4H6N+ pyrrole, beta-protonated 1A'Cs
1479 C4H6N+ pyrrole, protonated 1A1C2v
1480 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1481 CH3CH2CH2CN Butanenitrile 1A'Cs
1482 NH(C2H5)2 diethylamine 1A'Cs
1483 NC4H12+ tetramethyl ammonium cation 1A1Td
1484 C3O2 Carbon suboxide 1ΣGD∞h
1485 C3O2+ Carbon suboxide cation 2ΠUD∞h
1486 B2O3 diboron trioxide   
1487 B2O3 diboron trioxide   
1488 MgCO3 Magnesium Carbonate 1A1C2v
1489 BeCO3 Beryllium Carbonate 1A1C2v
1490 CaCO3 Calcium Carbonate 1A1C2v
1491 ONONO Nitrosyl nitrite 1A1C2v
1492 PO4--- phosphate 1A1Td
1493 SO4-- sulfate 1A1Td
1494 HOONO2 peroxy nitric acid 1AC1
1495 HSO4- bisulfate anion 1A'Cs
1496 C3H2O2 Propiolic acid 1A'Cs
1497 CHOCOOH oxo acetic acid 1A'Cs
1498 CHOOCHO diformyl ether   
1499 H2SeO4 Selenic acid 1AC2
1500 C3H3NO Isoxazole 1A'Cs
1501 C3H3NO Oxazole 1A'Cs
1502 C3H3NS Thiazole   
1503 H3PO4 Phosphoric Acid 1AC3
1504 CH3COCCH 3-butyn-2-one 1A'Cs
1505 C4H4Se selenophene   
1506 C3H4O2 Methyl glyoxal 1A'Cs
1507 C3H4O2 propanedial 1AC1
1508 C3H4O2 propenalol 1A'Cs
1509 HOCHCCHOH allenediol 1AC2
1510 C2H4O3 1,2,3-trioxolane 1A'Cs
1511 C2H4O3 trioxolane124 1AC2
1512 HOCH2COOH Hydroxyacetic acid 1ACs
1513 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1514 CH3OCH2CN Methoxyacetonitrile 1AC1
1515 CH3SO2NH2 methanesulfonamide 1A'Cs
1516 C4H6O cis-2-butenal 1ACs
1517 C4H6O Furan, 2,5-dihydro- 1A1Cs
1518 CH2CHOCHCH2 Vinyl ether 1AC1
1519 CH2CHSCHCH2 Divinyl sulfide   
1520 CH3CH2COOH Propanoic Acid 1A'Cs
1521 HCOOC2H5 Ethyl formate 1A'Cs
1522 C2H6O2S Dimethyl sulfone 1A1C2v
1523 CH3SSSCH3 dimethyl trisulfide 1AC2
1524 C4H8S Thiophene, tetrahydro- 1AC1
1525 C3H8O2 1,3-Propanediol 1A1C1
1526 C4H10O 1-Butanol 1A'Cs
1527 C4H10O 1-Propanol, 2-methyl- 1AC1
1528 C4H10O Methyl propyl ether 1AC1
1529 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1530 C4H9SH 1-Butanethiol   
1531 ClONO2 Chlorine nitrate 1A'Cs
1532 BrONO2 Bromine nitrate 1A'Cs
1533 TiCl4 Titanium tetrachloride 1A1Td
1534 ClO4- perchlorate anion 1A1Td
1535 BF4- tetrafluoroboron anion 1A1Td
1536 SO2F2 Sulfuryl fluoride 1A1C2v
1537 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1538 CF2Cl2 difluorodichloromethane 1A1C2v
1539 TiF4 Titanium tetrafluoride 1A1Td
1540 CF3Br Bromotrifluoromethane 1A1C3v
1541 GeF4 Germanium tetrafluoride 1A1Td
1542 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1543 CBrCl2F bromodichlorofluoromethane   
1544 CBrCl3 Methane, bromotrichloro- 1A1C3v
1545 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1546 GeCl4 Germanium Tetrachloride 1A1Td
1547 CBr2ClF dibromochlorofluoromethane   
1548 CBr2Cl2 dibromodichloromethane 1A1C2v
1549 CFBr3 fluorotribromomethane 1A1C3v
1550 CBr3Cl tribromochloromethane 1A1C3v
1551 CBr4 Carbon tetrabromide 1A1Td
1552 SiBr4 Silicon tetrabromide 1A1Td
1553 ClOF3 Chlorine trifluoride oxide 1A'Cs
1554 SF4 Sulfur tetrafluoride 1A1C2v
1555 SeF4 Selenium tetrafluoride   
1556 SCl4 Sulfur tetrachloride   
1557 HClO4 perchloric acid 1ACs
1558 CF3OH trifluoromethanol 1A'Cs
1559 CH2ClCCCl 1,3-dichloropropyne   
1560 CHCl2CCH 3,3-dichloropropyne   
1561 CHCl2CHO dichloroacetaldehyde 1AC1
1562 CHCl2CHO dichloroacetaldehyde   
1563 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1564 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1565 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1566 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1567 SiCl3CH3 methyltrichlorosilane 1A1C3v
1568 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1569 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1570 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1571 CH2FCH2CH2F 1,3-difluoropropane   
1572 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1573 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1574 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1575 C2H2N2O Furazan   
1576 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1577 NH3BF3 Amminetrifluoroboron 1A1C3v
1578 C6H2 hexatriyne 1ΣgD∞h
1579 C6H5- phenyl anion 1A1C2v
1580 C6H6 Prismane   
1581 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1582 C6H6 Benzvalene 1A1C2v
1583 C6H6 Dewar Benzene   
1584 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1585 C6H6 Trimethylenecycopropane 1A'D3h
1586 C6H7+ benzene, protonated 1A1C2v
1587 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1588 C6H10 1,5-Hexadiene 1AgC2
1589 C6H10 3-Hexyne 1A1C2v
1590 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1591 C6H12 (E)-hex-3-ene 1AGCi
1592 C6H12 (Z)-hex-2-ene 1AC1
1593 C6H12 (Z)-hex-3-ene 1AC2
1594 C6H12 2,3-dimethylbut-1-ene 1A'C2
1595 C6H12 hex-1-ene 1A'Cs
1596 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1597 C4H2N2 Fumaronitrile 1AgC2h
1598 C5H6N+ Pyridinium 1A1C2v
1599 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1600 Na2CO3 Sodium Carbonate 1A1C2v
1601 C2O4-- oxalate anion 1A1D2d
1602 MgSO4 Magnesium Sulfate 1A1C2v
1603 N2O4 Dinitrogen tetroxide 1AgD2d
1604 C3H2O3 vinylene carbonate   
1605 C2H2O4 Oxalic Acid 1AgC2h
1606 C2H4N2S2 Ethanedithioamide 1AGC2h
1607 C2H4CO3 Ethylene carbonate 1A1C2v
1608 C2H4CO3 Ethylene carbonate 1AC2
1609 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1610 C5H6O 2H-Pyran   
1611 C5H6O 2-methylfuran 1A'Cs
1612 C5H6O 3-Methylfuran 1A'Cs
1613 C5H6O Pentadienal   
1614 C4H6O2 γ–Butyrolactone 1AC1
1615 C4H6O2 Crotonic Acid 1A'Cs
1616 C4H6OS Vinyl sulfoxide 1A'Cs
1617 C3H6O3 1,3,5-Trioxane 1A1C1
1618 C3H6S3 1,3,5-Trithiane 1A1C3v
1619 C4H7NO Ethoxyacetonitrile 1A'Cs
1620 C3H7ONO Propyl nitrite 1A'Cs
1621 C3H7ONO Propyl nitrite 1AC1
1622 C5H8O Cyclopentanone 1AC2
1623 C5H8O Methyl cyclopropyl ketone 1A'Cs
1624 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1625 C4H8O2 Ethyl acetate 1A'Cs
1626 C5H10O 2-methylbutyraldehyde 1AC1
1627 C5H10O 3-Pentanone 1A1C2v
1628 C4F2 difluorobutadiyne   
1629 ClCOClCO Oxalyl chloride 1AGC2h
1630 B2Cl4 Diboron tetrachloride 1A1D2
1631 C2ClF3 Ethene, chlorotrifluoro-   
1632 CF2CCl2 difluorodichloroethylene 1A1C2v
1633 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1634 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1635 C2Br4 tetrabromoethene   
1636 CF3OF Trifluoromethylhypofluorite 1A'Cs
1637 SiF5- silicon pentafluoride anion   
1638 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1639 AsF5 Arsenic pentafluoride 1A1'D3h
1640 SF5 Sulfur pentafluoride 2A1C4v
1641 SF5+ pentafluoro sulfur cation 1A1'D3h
1642 CF3CHO trifluoroacetaldehyde 1A'Cs
1643 CCl3CHO trichloroacetaldehyde 1A'Cs
1644 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1645 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1646 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1647 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1648 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1649 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1650 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1651 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1652 CF3COOH trifluoroacetic acid 1A'Cs
1653 C4H3ClO Furan, 2-chloro 1A'Cs
1654 C4H3ClO Furan,3-chloro 1A'Cs
1655 C4H8O2 Butanoic acid 1AC1
1656 C7H7 cycloheptatrienyl radical 2A2C2v
1657 C7H7+ cycloheptatrienyl cation 1A1'D7h
1658 C7H12 Norbornane 1A1C2v
1659 C7H14 cycloheptane 1AC2
1660 CH(CN)3 tricyanomethane   
1661 HN=C=C(CN)2 Dicyanoketenimine   
1662 C6H13N cyclohexanamine 1AC1
1663 C6H15N triethylamine 1AC3
1664 C4H2O3 Maleic Anhydride 1A1C2v
1665 C6H6O 2,5-Cyclohexadienone 1A1C2v
1666 HO2CCHNH2CH2OH Serine 1AC1
1667 C5H8O2 Acetylacetone 1AC2
1668 C7H10 Norbornene   
1669 C6H12O Oxepane   
1670 C3H7OC3H7 di-n-propyl ether 1A1C2v
1671 C3H7OC3H7 di-n-propyl ether 1AC2
1672 CF3COO- trifluoro acetate anion 1A'Cs
1673 CF3COF trifluoroacetyl fluoride 1A'Cs
1674 PF6 Hexafluorophosphate neutral 2B2C2v
1675 PF6- Hexafluorophosphate ion 1A1GOh
1676 SF6 Sulfur Hexafluoride 1A1GOh
1677 SeF6 Selenium hexafluoride 1A1GOh
1678 SF5Cl sulfur chloropentafluoride 1A1C4v
1679 CF3CHF2 pentafluoroethane 1A'Cs
1680 C8H6 Calicene 1A1C2v
1681 C8H6 benzocyclobutadiene 1A1C2v
1682 C8H6 Pentalene 1AgC2h
1683 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1684 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1685 C6H12N2 Triethylenediamine 1A1D3
1686 S4N4 Tetrasulfur tetranitride   
1687 C6H5CHO benzaldehyde 1A'Cs
1688 C5H9NO2 Proline 1AC1
1689 C6H12O2 Hexanoic acid 1A1Cs
1690 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1691 C4F4 tetrafluorcyclobutadiene 1AGC2h
1692 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1693 CF3CF2Cl pentafluorochloroethane 1A'Cs
1694 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1695 C2Cl6 hexachloroethane 1A1gD3d
1696 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1697 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1698 C6H4Cl2 1,4-dichlorobenzene   
1699 C6H5NO nitrosobenzene 1A'Cs
1700 C9H8 Indene 1A'Cs
1701 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1702 C9H20 Nonane 1A1C2v
1703 C(CN)4 tetracyanomethane 1A1Td
1704 C5H4N4 purine 1ACs
1705 C3H3N3O3 cyanuric acid 1A1'D3h
1706 CH3COC6H5 acetophenone 1AC1
1707 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1708 C3F6 hexafluoropropene   
1709 C6H3F3 Benzene trifluoride 123 1A1C2v
1710 C8H18O 1-Octanol   
1711 C10H8 Azulene 1A1C2v
1712 C10H8 naphthalene 1AgD2h
1713 C10H10 bullvalene   
1714 C6N4 Tetracyanoethylene 1AGD2h
1715 C10H22 Decane 1AGC2h
1716 C4F6 perfluorobutadiene 1AgC2h
1717 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1718 B12H12-- Dodecahydrododecaborate(2-)   
1719 C12H8 biphenylene 1AgD2h
1720 C12H10 Heptalene 1AC2
1721 C6H12O6 Inositol 1A1GD3d
1722 S2F10 disulphur decafluoride   
1723 C14H14 Bibenzyl 1AC2
1724 C12H10N2 azobenzene 1AGC2h
1725 C6H5COC6H5 benzophenone 1AC2
1726 C16H10 Pyrene 1AgD2h
1727 C19H16 Triphenylmethane 1AC3
1728 C24H12 Coronene 1A1GD6h

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 D2 Deuterium diatomic d2  
6 HD Deuterium hydride hd  
7 HeH Helium hydride heh  
8 Cu Copper atom cu  
9 Zn- Zinc atom anion zn-  
10 Zn+ Zinc atom cation zn+  
11 AlH aluminum monohydride alh  
12 BH2 boron dihydride bh2  
13 AlH2 aluminum dihydride alh2  
14 Ti- Titanium atom anion ti-  
15 Ti+ Titanium atom cation ti+  
16 Sn Tin atom sn  
17 Sn+ Tin cation sn+  
18 SiH2 silicon dihydride sih2  
19 SiH4+ Silane cation sih4+  
20 SnH4 Stannane snh4  
21 Sb Antimony atom sb  
22 NH Imidogen nh  
23 SbH Antimony monohydride sbh  
24 ND2 Amidogen-d2 nd2  
25 PH2 Phosphino radical ph2  
26 ND3 Ammonia-d3 nd3  
27 SbH3 Stibine sbh3  
28 Cr Chromium atom cr  
29 Te Tellurium atom te  
30 Te+ Tellurium atom cation te+  
31 DO Hydroxyl-d od  
32 TeH Telluryl radical teh  
33 D2S Hydrogen sulfide-d2 d2s  
34 H2Te Hydrogen Telluride h2te  
35 Mn Manganese atom mn  
36 I Iodine atom iodine  
37 I- Iodine atom anion iodine-  
38 I+ Iodine atom cation iodine+  
39 DCl Hydrochloric acid-d dcl  
40 HI Hydrogen iodide hi  
41 HI+ Hydrogen iodide cation hi+  
42 H2I+ Iodonium h2i+  
43 Fe Iron atom fe  
44 Xe Xenon atom xe  
45 XeH+ Xenon, protonated xeh+  
46 Co Cobalt atom cobalt  
47 Ni Nickel atom ni  
48 Cu2 Copper diatomic cu2  
49 Al2 Aluminum diatomic al2  
50 Si2 Silicon diatomic si2  
51 CH2SiH2 silaethylene ch2sih2  
52 C2H5+ Ethyl cation c2h5+  
53 CH3SiH3 methyl silane ch3sih3  
54 CP Carbon monophosphide cp  
55 SiN Silicon nitride sin  
56 TiN Titanium mononitride tin  
57 SbN Antimony nitride sbn  
58 HNB hydrogen nitrogen boron hnb  
59 HPO Hydrogen phosphorus oxide hpo  
60 P2H4 Diphosphine p2h4  
61 LiO- lithium oxide anion lio-  
62 NaO- sodium oxide anion nao-  
63 CuO Copper Monoxide cuo  
64 BeS beryllium sulfide bes  
65 MgO magnesium oxide mgo  
66 MgO- magnesium oxide anion mgo-  
67 MgS magnesium sulfide mgs  
68 AlO Aluminum monoxide alo  
69 BS boron sulfide bs  
70 AlS Aluminum sulfide als  
71 TeO Tellurium monoxide teo  
72 Te2 Tellurium diatomic te2  
73 NaOH sodium hydroxide naoh  
74 MgOH magnesium hydroxide mgoh  
75 CH3O Methoxy radical ch3o  
76 CH3S thiomethoxy ch3s  
77 H2ONH3 Water Ammonia Dimer h2onh3  
78 KF Potassium Fluoride kf  
79 KCl Potassium Chloride kcl  
80 KBr Potassium Bromide kbr  
81 LiI Lithium Iodide lii  
82 NaI Sodium Iodide nai  
83 KI Potassium Iodide ki  
84 BeF Beryllium monofluoride bef  
85 BeCl beryllium monochloride becl  
86 MgF Magnesium monofluoride mgf  
87 MgCl magnesium monochloride mgcl  
88 ZnF- Zinc monofluoride anion znf-  
89 ZnF+ Zinc monofluoride cation znf+  
90 BCl boron monochloride bcl  
91 AlI Aluminum monoiodide ali  
92 CCl carbon monochloride ccl  
93 NF nitrogen fluoride nf  
94 PF phosphorus monofluoride pf  
95 PCl phosphorus chloride pcl  
96 SbF Antimony monofluoride sbf  
97 SbCl Antimony monochloride sbcl  
98 IO Iodine monoxide io  
99 ClF- clorine monofluoride anion clf-  
100 IF Iodine monofluoride if  
101 ICl Iodine monochloride icl  
102 IBr Iodine monobromide ibr  
103 I2 Iodine diatomic i2  
104 I2+ Iodine diatomic cation i2+  
105 DOCl Hypochlorous acid-d docl  
106 HOI Hypoiodous acid hoi  
107 FHF Hydrogen difluoride fhf  
108 H2F2 Hydrogen fluoride dimer h2f2  
109 CH3I methyl iodide ch3i  
110 SiH3I Silyl Iodide sih3i  
111 C3H3 Propargyl radical propargyl  
112 CuCN Copper cyanide cucn  
113 HCNN diazomethyl radical hcnn  
114 CH2N2 diazirine ch2n2  
115 C2H5N Aziridine c2h5n  
116 CH2CHNH2 aminoethene aminoethene  
117 CH2NCH3 N-methylmethanimine nmm  
118 NH2BHNH2 diaminoborane nh2bhnh2  
119 NH2CH2NH3+ diaminoethane, protonated pdam  
120 CNO- fulminate cno-  
121 NCO- cyanate nco-  
122 SCN thiocyanato radical scn  
123 BO2 Boron dioxide bo2  
124 SiO2 silicon dioxide sio2  
125 SCTe Carbon sulfide Telluride scte  
126 PO2 Phosphorus dioxide po2  
127 PO2- Phosphorus dioxide anion po2-  
128 TeO2 Tellurium Dioxide teo2  
129 CS2H+ Carbon disulfide, protonated cs2h+  
130 HNCO Isocyanic acid hnco  
131 HNNO nitrosoazane hnno  
132 HNO2 Nitrous acid hno2  
133 CH3CO Acetyl radical ch3co  
134 CH3CO- Acetyl anion ch3co-  
135 NH3CHO+ Formamide, N-Protonated nh3cho+  
136 CH3OOH Methyl peroxide ch3ooh  
137 H2OH2CO water formaldehyde dimer h2oh2co  
138 CH3OHH2O methanol water dimer ch3ohh2o  
139 H2OCH3OH water methanol dimer h2och3oh  
140 ICN Cyanogen iodide icn  
141 MgCl2 Magnesium dichloride mgcl2  
142 INO Nitrosyl iodide ino  
143 CCl2 dichloromethylene ccl2  
144 SiCl2 Dichlorosilylene sicl2  
145 FOO Dioxygen monofluoride radical foo  
146 ClOO chloroperoxy radical cloo  
147 ClS2 Sulfur chloride cls2  
148 NF2 Difluoroamino radical nf2  
149 Cl2O Dichlorine monoxide cl2o  
150 I3- triiodide i3-  
151 BHF2 Difluoroborane bhf2  
152 BHCl2 Borane, dichloro- bhcl2  
153 CH2FI fluoroiodomethane ch2fi  
154 CH2ClI chloroiodomethane ch2cli  
155 CH2BrI bromoiodomethane ch2bri  
156 CH2I2 Diiodomethane ch2i2  
157 CH2CHF+ fluoroethene cation ch2chf+  
158 C2H3I Vinyl iodide c2h3i  
159 CH3SiFH2 fluoromethylsilane ch3sifh2  
160 C2H5I Ethyl iodide c2h5i  
161 XeF2 Xenon difluoride xef2  
162 H2CCCCH2 Butatriene h2cccch2  
163 CH3CCCH3 2-Butyne c503173  
164 CH3CHCHCH3 2-Butene, (E)- bute2e  
165 B(CH3)3 trimethylborane bme3  
166 Al(CH3)3 trimethyl aluminum tma  
167 C(CH3)3 Tert-butyl radical tbutyl  
168 CH2CH(CH3)2 Isobutyl radical isobutyl  
169 CH3CHCH2CH3 2-Butyl radical butyl2  
170 SiH(CH3)3 trimethylsilane trimsi  
171 C2N2+ Cyanogen cation c2n2+  
172 P4 Phosphorus tetramer p4  
173 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
174 C3H7N Azetidine azet  
175 C2H8N2 Ethylenediamine ethdiam  
176 CH3NHNHCH3 dimethyl hydrazine dmh  
177 As(CH3)3 trimethyl arsine tmas  
178 Li2O2 dilithium dioxide li2o2  
179 Na2O2 disodium dioxide na2o2  
180 B2O2 Diboron dioxide b2o2  
181 CO3 Carbon trioxide co3  
182 CO3-- carbonate co3--  
183 NO3 Nitrogen trioxide no3  
184 TeO3 Tellurium trioxide teo3  
185 C2H2CO cyclopropenone c2h2co  
186 HCCCHO 2-propynal hcccho  
187 C2H2O2+ Ethanedial cation c2h2o2+  
188 H2CS3 thiocarbonic acid h2cs3  
189 C2H3NO Nitrosoethylene c2h3no  
190 H3BO3 Boric acid h3bo3  
191 C3H4O 2-Propyn-1-ol c107197  
192 C3H4O allenol c9000071  
193 C3H4O Methylketene c6004440  
194 NH2CONH2+ Urea cation urea+  
195 NH2CSNH2 Thiourea thiourea  
196 C2H4O2 1,3-dioxetane c2h4o2  
197 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
198 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
199 HCOOHH2O Formic acid water dimer hcoohh2o  
200 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
201 CH3COCH3 Acetone acetone  
202 C2H6O2 1,2-Ethanediol ethdiol  
203 CH3OOCH3 dimethylperoxide dmp  
204 CH3SOCH3 Dimethyl sulfoxide dmso  
205 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
206 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
207 CH3COHCH3+ acetone, protonated acetoneh+  
208 C3H7SH 1-Propanethiol prsh  
209 CH3CHSHCH3 2-Propanethiol isoprsh  
210 CH3SCH2CH3 Ethane, (methylthio)- etsme  
211 H2OCH3OCH3 water dimethylether dimer h2och3och3  
212 Na2F2 Sodium Fluoride Dimer na2f2  
213 Na2Cl2 Disodium dichloride na2cl2  
214 C2Cl2 dichloroacetylene c2cl2  
215 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
216 AlF2Cl Aluminum chloride difluoride alclf2  
217 AlFCl2 Aluminum dichloride fluoride alcl2f  
218 AlCl3 Aluminum trichloride alcl3  
219 AlBr3 Aluminum Bromide albr3  
220 ClO3 Chlorine trioxide clo3  
221 BrO3- Bromate anion bro3-  
222 CF3 Trifluoromethyl radical cf3  
223 CCl3 Trichloromethyl radical ccl3  
224 CCl3- Trichloromethyl anion ccl3-  
225 SiCl3 trichlorosilyl radical sicl3  
226 FSSF Difluorodisulfane fssf  
227 S2F2 Thio-thionyl fluoride s2f2  
228 SbF3 Antimony Trifluoride sbf3  
229 SbCl3 Antimony Trichloride sbcl3  
230 AsBr3 Arsenic tribromide asbr3  
231 NI3 Nitrogen triiodide ni3  
232 PI3 Phosphorus triiodide pi3  
233 ClSSCl Disulfur dichloride s2cl2  
234 IF3 iodone trifluoride if3  
235 CHF2I difluoroiodomethane chf2i  
236 CHFClI fluorochloroiodomethane chfcli  
237 CHCl2I dichloroiodomethane chcl2i  
238 CHI3 Iodoform chi3  
239 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
240 C2H2Br2 1,1-dibromoethene c2h2br2  
241 CH2FCHO Fluoroacetaldehyde ch2fcho  
242 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
243 CH2CFCH3 2-fluoropropene 2fpro  
244 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
245 C3H9O+ trimethyl oxonium cation c3h9o+  
246 C5H6 1,3-Cyclopentadiene c542927  
247 C5H6 1-Buten-3-yne, 2-methyl- c78808  
248 C5H6 3-Penten-1-yne, (E)- c2004695  
249 C5H6 3-Penten-1-yne, (Z)- c1574409  
250 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
251 C5H6 Cyclopropylacetylene c6746947  
252 C5H7 1,3-pentadienyl radical pdyl  
253 C5H8 1,2-Butadiene, 3-methyl- c598254  
254 C5H8 1,2-Pentadiene c591957  
255 C5H8 1,3-Butadiene, 2-methyl- c78795  
256 C5H8 1,3-Pentadiene, (E)- c2004708  
257 C5H8 1,4-Pentadiene c591935  
258 C5H8 2,3-Pentadiene c591968  
259 C5H8 Cyclobutane, methylene- c1120565  
260 C5H8 Cyclopentene c142290  
261 CH3CCCH2CH3 2-Pentyne 2pentyne  
262 C5H10 1-Butene, 2-methyl- c563462  
263 C5H10 2-Butene, 2-methyl- c513359  
264 C5H10 2-Pentene, (E)- c646048  
265 C5H10 2-Pentene, (Z)- c627203  
266 C5H10 Cyclopentane c287923  
267 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
268 C5H11 2-Methylbut-2-yl radical c4348350  
269 C5H12 Butane, 2-methyl- buta2  
270 C5H12 Pentane pentane  
271 C5H12 Propane, 2,2-dimethyl- neopentane  
272 C2H3N3 1H-1,2,4-Triazole c288880  
273 C3H4N2 1H-Pyrazole 1hpyraz  
274 C4H5N (E)-2-Butenenitrile c627269  
275 C4H5N (Z)-2-Butenenitrile c1190767  
276 C4H5N 2H-pyrrole pyrrole2  
277 C4H5N 3H-pyrrole pyrrole3  
278 C4H5N Cyclopropanecarbonitrile c5500210  
279 CH2CHCH2CN Allylcyanide ch2chch2cn  
280 C3H6N2 3-Aminopropionitrile c151188  
281 C5H8 Bicyclo[2.1.0]pentane c185944  
282 C5H8 Spiropentane c157404  
283 C4H9N Cyclobutylamine cbam  
284 C4H9N Pyrrolidine pyrrolidine  
285 C3H10N2 1,2-Diaminopropane diampr12  
286 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
287 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
288 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
289 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
290 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
291 H2SO4 Sulfuric acid h2so4  
292 CH3C(O)OO acetyl peroxy radical ch3coo2  
293 CH3NO3 Methyl nitrate ch3no3  
294 C4H4O Furan furan  
295 C4H4O+ Furan cation furan+  
296 C4H4S Thiophene furans  
297 C3H4O2 β–Propiolactone beta  
298 C3H4O2 2-Propenoic acid propenoic2  
299 CH2CHCONH2 Acrylamide c79061  
300 CH5N3S Hydrazinecarbothioamide c79196  
301 H2NCH2COOH Glycine glycine  
302 C4H6O Cyclobutanone cbutone  
303 C4H6O Furan, 2,3-dihydro- furan23h  
304 CHOCHCHCH3 2-Butenal butenal2  
305 C4H6S Thiophene, 2,3-dihydro- thiop23h  
306 C4H6S Thiophene, 2,5-dihydro- thiop25h  
307 C2H6N2O Urea, methyl- c598505  
308 C3H6O2 1,3-Dioxolane dioxolane  
309 CH3COOCH3 methyl acetate aame  
310 C3H7NO dimethylformamide dmf  
311 C3H7NO Propanamide propanam  
312 C2H3OC2H5 Ethene, ethoxy- c109922  
313 C4H8O Cyclobutanol c2919235  
314 C4H8O Furan, tetrahydro- thf  
315 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
316 CH3COCH2CH3 2-Butanone buta2one  
317 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
318 CHOCH2CH2CH3 Butanal butanal  
319 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
320 C3H8O2 Methane, dimethoxy- c109875  
321 C3H8O2 Propylene glycol c57556  
322 C3H8S2 1,3-Propanedithiol c109808  
323 C4H10O 2-Butanol, (.+/-.)- butanol2  
324 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
325 C4H10O Ethoxy ethane etoet  
326 C4H10O Propane, 2-methoxy- c598538  
327 C4H10O+ 1-Butanol cation butanol1+  
328 C2H5SC2H5 Diethyl sulfide etset  
329 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
330 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
331 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
332 FNO3 Fluorine nitrate fno3  
333 ClFO3 Perchloryl fluoride clfo3  
334 SO2Cl2 Sulfuryl chloride so2cl2  
335 F3NO Nitrogen trifluoride oxide f3no  
336 F3PO Phosphoryl fluoride pf3o  
337 Cl3PO Phosphoryl chloride pcl3o  
338 CF4 Carbon tetrafluoride cf4  
339 SiF4 Silicon tetrafluoride sif4  
340 CFCl3 Trichloromonofluoromethane cfcl3  
341 CCl4 Carbon tetrachloride ccl4  
342 CCl4+ Carbon tetrachloride cation ccl4+  
343 SiCl4 Silane, tetrachloro- sicl4  
344 CF3I trifluoroiodomethane cf3i  
345 CCl3I trichloroiodomethane ccl3i  
346 CFClBrI fluorochlorobromoiodomethane cfclbri  
347 CF2I2 difluorodiiodomethane cf2i2  
348 CCl2I2 dichlorodiiodomethane ccl2i2  
349 CBr3I tribromoiododmethane cbr3i  
350 GeBr4 Germanium tetrabromide gebr4  
351 CI4 tetraiodomethane ci4  
352 SiI4 silicon tetraiodide sii4  
353 C2HF3 Trifluoroethylene c2hf3  
354 C2HF3+ Trifluoroethylene cation c2hf3+  
355 CHClCCl2 Trichloroethylene chclccl2  
356 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
357 HSO3F Fluorosulfonic acid hso3f  
358 CHClCCHCl 1,3-dichloroallene chclcchcl  
359 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
360 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
361 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
362 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
363 NH3BCl3 Amminetrichloroboron nh3bcl3  
364 C3H5ClO Oxirane, (chloromethyl)- c106898  
365 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
366 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
367 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
368 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
369 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
370 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
371 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
372 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
373 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
374 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
375 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
376 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
377 C4H9F 1-fluorobutane butaf1  
378 CH3CHFCH2CH3 2-fluorobutane butaf2  
379 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
380 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
381 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
382 XeF4 Xenon tetrafluoride xef4  
383 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
384 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
385 C6H4 Benzyne benzyne  
386 C6H5 phenyl phenyl  
387 C6H6 2,4-Hexadiyne hexadiyne  
388 C6H6 3,4-Dimethylenecyclobutene cb34m  
389 C6H6 Benzene benzene  
390 C6H6+ Benzene cation c6h6+  
391 C6H8 (E)-hexa-1,3,5-triene c821078  
392 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
393 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
394 C6H8 1,3-Cyclohexadiene cyhexadiene13  
395 C6H8 1,4-Cyclohexadiene cyhexadiene14  
396 C6H8 3-Methylenecyclopentene c930267  
397 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
398 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
399 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
400 C6H10 1,3-Hexadiene, (E)- hexdi13e  
401 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
402 C6H10 1,4-Hexadiene, (E)- hexdi14t  
403 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
404 C6H10 1-Butyne, 3,3-dimethyl- c917920  
405 C6H10 1-Hexyne hexyne1  
406 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
407 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
408 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
409 C6H10 2-Hexyne c764352  
410 C6H10 cyclohexene cyclohexene  
411 C6H10 Cyclopentene, 1-methyl- c693890  
412 C6H10 Cyclopentene, 3-methyl- c1120623  
413 C6H10 Cyclopentene, 4-methyl- c1759815  
414 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
415 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
416 C6H12 (E)-2-Hexene e2hexene  
417 C6H12 (E)-3-methylpent-2-ene c616126  
418 C6H12 (Z)-3-methylpent-2-ene c922623  
419 C6H12 2,3-dimethyl-but-2-ene tmeet  
420 C6H12 3-methylenepentane c760214  
421 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
422 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
423 C6H12 Cyclohexane cyclohexane  
424 C6H12 Cyclopentane, methyl- c96377  
425 C6H12 Ethylcyclobutane c4806615  
426 C6H14 Butane, 2,2-dimethyl- buta22  
427 C6H14 Butane, 2,3-dimethyl- buta23  
428 C6H14 Hexane hexane  
429 C6H14 Pentane, 2-methyl- penta2  
430 C6H14 Pentane, 3-methyl- penta3  
431 C4N2 2-Butynedinitrile c4n2  
432 C2H2N4 sym-tetrazine ttz  
433 C3H3N3 1,3,5-Triazine triazine135  
434 CH3N5 5-Aminotetrazole c4418615  
435 C4H4N2 1,3-Diazine diazine13  
436 C4H4N2 Pyrazine pyrazine  
437 C4H4N2 Pyridazine pyridazine  
438 C4H4N2 Succinonitrile c110612  
439 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
440 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
441 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
442 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
443 C5H5N E-2,4-pentadienenitrile bdcn  
444 C5H5N Pyridine pyridine  
445 B3N3H6 borazine borazine  
446 C6H6 Fulvene fulvene  
447 C4H6N2 1H-Imidazole, 2-methyl- c693981  
448 C5H7N (E)-2-Pentenenitrile c26294984  
449 C5H7N (E)-3-Pentenenitrile c16529661  
450 C5H7N (Z)-2-Pentenenitrile c25899507  
451 C5H7N 1H-Pyrrole, 1-methyl- c96548  
452 C5H7N Cyclobutanecarbonitrile c4426113  
453 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
454 C5H9N Butanenitrile, 2-methyl- c18936179  
455 C5H9N Pentanenitrile c110598  
456 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
457 C5H11N Cyclopentanamine cypentam  
458 C5H11N Piperidine piper  
459 C4H12N2 1,2-Butanediamine c4426486  
460 C4H12N2 2-Methyl-1,2-propanediamine c811938  
461 Li2CO3 Lithium Carbonate li2co3  
462 C2H3NO3 Oxamic acid oxamic  
463 C4H4O2 2(5H)-Furanone furanone  
464 C4H4O2 2-Oxetanone, 4-methylene- c674828  
465 C2H4N2O2 Oxalamide oxalamide  
466 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
467 C3H4S3 1,3-Dithiolane-2-thione c822388  
468 C2H4O4 Formic acid dimer fadimer  
469 C4H5NO 3-Methylisoxazole isox3m  
470 C4H5NO Isoxazole, 5-methyl- c5765446  
471 C4H5NS 4-Methylthiazole c693958  
472 C5H6S Thiophene, 2-methyl- c554143  
473 C5H6S Thiophene, 3-methyl- c616444  
474 C4H6O2 2,3-Butanedione c431038  
475 C4H6O2 2-Propenoic acid, methyl ester c96333  
476 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
477 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
478 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
479 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
480 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
481 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
482 CH6N4S Carbonothioic dihydrazide thiacarb  
483 C2H6N2O2 (E)-Azodioxymethane c37765154  
484 C2H6N2O2 Dimethylnitroamine c4164287  
485 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
486 C2H6O3S Sulfurous acid, dimethyl ester c616422  
487 C4H7NO 2-Pyrrolidinone c616455  
488 C4H7NO Methacrylamide c79390  
489 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
490 HCONH2CN2H4 formamide aminomethanimine dimer d13  
491 CH3CH(CH3)ONO Isopropyl nitrite c541424  
492 CH3CH(NH2)COOH Alanine alanine  
493 CH3NHCH2COOH Sarcosine sarcosine  
494 NH2CH2CH2COOH β–alanine betaalanine  
495 NH2COOC2H5 Urethane urethane  
496 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
497 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
498 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
499 NH2CONHC2H5 Urea, ethyl- c625525  
500 C4H8O2 1,3-Dioxane dioxan13  
501 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
502 C4H8O2 1,4-Dioxane dioxan14  
503 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
504 C4H8OS s-Ethyl thioacetate c625605  
505 C3H8O3 1,2,3-Propanetriol glycerin  
506 C3H8O2S (Methylsulfonyl)ethane c594434  
507 C4H9NO Butanamide c541355  
508 C4H9NO Propanamide, 2-methyl- c563837  
509 C5H10O 2-Butanone, 3-methyl- c563804  
510 C5H10O 2H-Pyran, tetrahydro- c142687  
511 C5H10O 2-Pentanone mpk  
512 C5H10O Cyclopentanol c96413  
513 C5H10O Oxetane, 3,3-dimethyl- c6921353  
514 C5H10O Pentanal pal  
515 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
516 C5H10S 3-Ethylthio-1-propene c5296628  
517 C5H10S Cyclopentanethiol c1679078  
518 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
519 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
520 C4H10O2 1,1-Dimethoxyethane c534156  
521 C4H10O2 1,3-Butanediol budiol13  
522 C4H10O2 1,4-Butanediol budiol14  
523 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
524 C4H10OS Diethyl sulfoxide c70291  
525 C4H10S2 1,4-Butanedithiol budisl14  
526 C4H11NO Diethylhydroxylamine c3710847  
527 C5H12O 1-Butanol, 2-methyl- c137326  
528 C5H12O 1-Butanol, 3-methyl- c123513  
529 C5H12O 1-Pentanol pentanol1  
530 C5H12O 2-Butanol, 3-methyl- c598754  
531 C5H12O 2-Pentanol peol2  
532 C5H12O 3-Pentanol pentan3ol  
533 C5H12O Butane, 1-methoxy- meobu  
534 C5H12O Propane, 1-ethoxy- proet  
535 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
536 C5H12S 1-Butanethiol, 2-methyl- c1878188  
537 C5H12S 1-Butanethiol, 3-methyl- c541311  
538 C5H12S 1-Pentanethiol c110667  
539 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
540 C5H12S 2-Butanethiol, 2-methyl- c1679090  
541 C5H12S 2-Butanethiol, 3-methyl- c2084186  
542 C5H12S Butane, 1-(methylthio)- c628295  
543 C5H12S Ethyl propyl sulfide c4110503  
544 C5H12S Propane, 2-(ethylthio)- c5145993  
545 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
546 CF3CN Acetonitrile, trifluoro- cf3cn  
547 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
548 B2F4 Diboron tetrafluoride b2f4  
549 C2F4 Tetrafluoroethylene c2f4  
550 C2F4+ Tetrafluoroethylene cation c2f4+  
551 C2FCl3 fluorotrichloroethene c2fcl3  
552 C2Cl4 Tetrachloroethylene c2cl4  
553 PF5 Phosphorus pentafluoride pf5  
554 PCl5 Phosphorus pentachloride pcl5  
555 SbCl5 Antimony pentachloride sbcl5  
556 BrF5 bromine pentafluoride brf5  
557 ClF5 chlorinepentafluoride clf5  
558 IF5 pentafluoroiodine if5  
559 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
560 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
561 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
562 C4H8Cl2 1,4-Dichlorobutane c110565  
563 C4H8Cl2 Butane, 1,2-dichloro- c616217  
564 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
565 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
566 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
567 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
568 C5H11Cl Pentane, 1-chloro- pencl1  
569 C6H5CH2 benzyl radical benzyl  
570 C6H5CH3 toluene toluene  
571 C7H8 cycloheptatriene cht  
572 C7H8 Norbornadiene norbor  
573 C7H8 Quadricyclane qucy  
574 C7H16 2-methylhexane 2mhex  
575 C7H16 3-methylhexane hex3m  
576 C7H16 heptane heptane  
577 C6H7N 2-Methylpyridine mp  
578 C6H5NH2 aniline aniline  
579 C6H13N 2-Methylpiperidine pip2m  
580 N2O5 Dinitrogen pentoxide n2o5  
581 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
582 C5H4O2 furfural furfural  
583 C6H5O phenoxy radical phenoxy  
584 C5H5NO 2(1H)-Pyridinone c72762006  
585 C5H5NO 2(3H)-Pyridinone c9000048  
586 C5H5NO 2(5H)-Pyridinone c9000037  
587 C5H5NO 2-Pyridinol c109104  
588 C5H5NO 3(2H)-Pyridinone c9000004  
589 C5H5NO 3(4H)-Pyridinone c9000026  
590 C5H5NO 3(6H)-Pyridinone c9000015  
591 C5H5NO 3-Pyridinol c109002  
592 C5H5NO 4(1H)-Pryidinone c9000060  
593 C5H5NO 4(3H)-Pryidinone c9000059  
594 C5H5NO 4-Pyridinol c626642  
595 C6H5OH phenol phenol  
596 C6H6O 2,4-Cyclohexadienone c24599573  
597 C6H5SH Benzenethiol phsh  
598 C4H8O2S Sulfolane sulfolane  
599 CH(C2H3)3 trivinyl methane tvm  
600 C6H10O cyclohexanone chexo  
601 C6H12O hexanal c6h12o  
602 F2CCCF2 tetrafluoroallene pfa  
603 CF3COCl trifluoroacetyl chloride cf3cocl  
604 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
605 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
606 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
607 CCl3CHCl2 pentachloroethane ccl3chcl2  
608 C6H5F Fluorobenzene bzf  
609 C6H5Cl chlorobenzene bzcl  
610 C6H5Br bromobenzene bzbr  
611 C6H5CCH phenylacetylene phac  
612 C6H5CHCH2 Styrene styrene  
613 C8H8 cubane cubane  
614 C8H8 cyclooctatetraene cot  
615 C6H5CH2CH3 Ethylbenzene etbz  
616 CH3C6H4CH3 meta-xylene mxylene  
617 CH3C6H4CH3 paraxylene pxylene  
618 C8H16 cyclooctane cyclooct  
619 C8H18 Octane c8h18  
620 C6H5CN phenyl cyanide phcn  
621 C4O4-- squarate dianion c4o4--  
622 S8 Octasulfur s8  
623 C6H4O2 parabenzoquinone pbq  
624 C4H4N2O2 Uracil uracil  
625 C6H5OCH3 Anisole anisole  
626 C6H12O2 Methyl pivalate c598981  
627 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
628 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
629 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
630 C2F6 hexafluoroethane c2f6  
631 IF7 Iodine heptafluoride if7  
632 C6H4F2 metadifluorobenzene mdfb  
633 C6H4F2 orthodifluorobenzene odfb  
634 C6H4F2 1,4-difluorobenzene pdfb  
635 C9H12 n-propyl benzene prbz  
636 C8H7N Indole indole  
637 C6H5NO2 Nitrobenzene c6h5no2  
638 C6H5COOH benzoic acid benzo  
639 C10H16 adamantane adamantane  
640 C6N4- tetracyanoethylene anion tcne-  
641 C3F8 perfluoropropane c3f8  
642 Fe(CO)5 Iron pentacarbonyl ipc  
643 Fe(C5H5)2 ferrocene fecp2  
644 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
645 C12H8 Acenaphthylene acenaph  
646 C12H10 biphenyl biphenyl  
647 C6F6 hexafluorobenzene c6f6  
648 C13H10 Fluorene fluorene  
649 C14H10 Anthracene anth  
650 C14H10 Phenanthrene phenanthrene  
651 C18H12 Tetracene tetracene  
652 C60 Buckminsterfullerene c60