return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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List of which calculations are completed at PBEPBE /6-31+G**

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

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 HeH Helium hydride heh  
4 Zn- Zinc atom anion zn-  
5 Zn+ Zinc atom cation zn+  
6 Ti- Titanium atom anion ti-  
7 Ti+ Titanium atom cation ti+  
8 Sn Tin atom sn  
9 Sn+ Tin cation sn+  
10 SnH4 Stannane snh4  
11 Sb Antimony atom sb  
12 SbH Antimony monohydride sbh  
13 SbH3 Stibine sbh3  
14 Cr Chromium atom cr  
15 Te Tellurium atom te  
16 Te+ Tellurium atom cation te+  
17 TeH Telluryl radical teh  
18 H2Te Hydrogen Telluride h2te  
19 Mn Manganese atom mn  
20 I Iodine atom iodine  
21 I- Iodine atom anion iodine-  
22 I+ Iodine atom cation iodine+  
23 HI Hydrogen iodide hi  
24 HI+ Hydrogen iodide cation hi+  
25 H2I+ Iodonium h2i+  
26 Fe Iron atom fe  
27 Xe Xenon atom xe  
28 XeH+ Xenon, protonated xeh+  
29 Co Cobalt atom cobalt  
30 Ni Nickel atom ni  
31 TiN Titanium mononitride tin  
32 SbN Antimony nitride sbn  
33 NaO- sodium oxide anion nao-  
34 TeO Tellurium monoxide teo  
35 Te2 Tellurium diatomic te2  
36 LiI Lithium Iodide lii  
37 NaI Sodium Iodide nai  
38 KI Potassium Iodide ki  
39 ZnF- Zinc monofluoride anion znf-  
40 ZnF+ Zinc monofluoride cation znf+  
41 AlI Aluminum monoiodide ali  
42 SbF Antimony monofluoride sbf  
43 SbCl Antimony monochloride sbcl  
44 IO Iodine monoxide io  
45 ClF- clorine monofluoride anion clf-  
46 IF Iodine monofluoride if  
47 ICl Iodine monochloride icl  
48 IBr Iodine monobromide ibr  
49 I2 Iodine diatomic i2  
50 I2+ Iodine diatomic cation i2+  
51 HOI Hypoiodous acid hoi  
52 FHF Hydrogen difluoride fhf  
53 CH3I methyl iodide ch3i  
54 SiH3I Silyl Iodide sih3i  
55 CuCN Copper cyanide cucn  
56 HCNN diazomethyl radical hcnn  
57 NH2BHNH2 diaminoborane nh2bhnh2  
58 NH2CH2NH3+ diaminoethane, protonated pdam  
59 SCTe Carbon sulfide Telluride scte  
60 TeO2 Tellurium Dioxide teo2  
61 CS2H+ Carbon disulfide, protonated cs2h+  
62 HNNO nitrosoazane hnno  
63 CH3CO- Acetyl anion ch3co-  
64 NH3CHO+ Formamide, N-Protonated nh3cho+  
65 CH3OOH Methyl peroxide ch3ooh  
66 ICN Cyanogen iodide icn  
67 INO Nitrosyl iodide ino  
68 I3- triiodide i3-  
69 CH2FI fluoroiodomethane ch2fi  
70 CH2ClI chloroiodomethane ch2cli  
71 CH2BrI bromoiodomethane ch2bri  
72 CH2I2 Diiodomethane ch2i2  
73 CH2CHF+ fluoroethene cation ch2chf+  
74 C2H3I Vinyl iodide c2h3i  
75 CH3SiFH2 fluoromethylsilane ch3sifh2  
76 C2H5I Ethyl iodide c2h5i  
77 XeF2 Xenon difluoride xef2  
78 B(CH3)3 trimethylborane bme3  
79 SiH(CH3)3 trimethylsilane trimsi  
80 C3H7N Azetidine azet  
81 Li2O2 dilithium dioxide li2o2  
82 TeO3 Tellurium trioxide teo3  
83 C2H2CO cyclopropenone c2h2co  
84 HCCCHO 2-propynal hcccho  
85 C2H2O2+ Ethanedial cation c2h2o2+  
86 H2CS3 thiocarbonic acid h2cs3  
87 C3H4O 2-Propyn-1-ol c107197  
88 C3H4O Methylketene c6004440  
89 NH2CONH2+ Urea cation urea+  
90 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
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 ClSSCl Disulfur dichloride s2cl2  
102 IF3 iodone trifluoride if3  
103 CHF2I difluoroiodomethane chf2i  
104 CHFClI fluorochloroiodomethane chfcli  
105 CHCl2I dichloroiodomethane chcl2i  
106 CHI3 Iodoform chi3  
107 C2H2Br2 1,1-dibromoethene c2h2br2  
108 CH2FCHO Fluoroacetaldehyde ch2fcho  
109 CH2CFCH3 2-fluoropropene 2fpro  
110 C3H9O+ trimethyl oxonium cation c3h9o+  
111 C5H7 1,3-pentadienyl radical pdyl  
112 CH3CCCH2CH3 2-Pentyne 2pentyne  
113 C2H3N3 1H-1,2,4-Triazole c288880  
114 C4H5N 2H-pyrrole pyrrole2  
115 C4H5N 3H-pyrrole pyrrole3  
116 CH2CHCH2CN Allylcyanide ch2chch2cn  
117 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
118 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
119 CH3C(O)OO acetyl peroxy radical ch3coo2  
120 C4H4O+ Furan cation furan+  
121 C4H8O Furan, tetrahydro- thf  
122 C4H10O+ 1-Butanol cation butanol1+  
123 TiCl4 Titanium tetrachloride ticl4  
124 CCl4+ Carbon tetrachloride cation ccl4+  
125 CF3I trifluoroiodomethane cf3i  
126 CCl3I trichloroiodomethane ccl3i  
127 CFClBrI fluorochlorobromoiodomethane cfclbri  
128 CF2I2 difluorodiiodomethane cf2i2  
129 CCl2I2 dichlorodiiodomethane ccl2i2  
130 CBr3I tribromoiododmethane cbr3i  
131 CI4 tetraiodomethane ci4  
132 SiI4 silicon tetraiodide sii4  
133 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
134 CHClCCHCl 1,3-dichloroallene chclcchcl  
135 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
136 NH3BCl3 Amminetrichloroboron nh3bcl3  
137 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
138 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
139 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
140 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
141 C4H9F 1-fluorobutane butaf1  
142 CH3CHFCH2CH3 2-fluorobutane butaf2  
143 XeF4 Xenon tetrafluoride xef4  
144 C6H6 3,4-Dimethylenecyclobutene cb34m  
145 C6H6+ Benzene cation c6h6+  
146 C6H8 1,3-Cyclohexadiene cyhexadiene13  
147 C6H10 cyclohexene cyclohexene  
148 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
149 C6H12 (E)-2-Hexene e2hexene  
150 C6H12 2,3-dimethyl-but-2-ene tmeet  
151 C6H12 3-methylenepentane c760214  
152 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
153 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
154 C3H3N3 1,3,5-Triazine triazine135  
155 C5H5N E-2,4-pentadienenitrile bdcn  
156 Li2CO3 Lithium Carbonate li2co3  
157 C4H4O2 2(5H)-Furanone furanone  
158 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
159 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
160 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
161 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
162 C5H10O 2-Pentanone mpk  
163 C5H12S 2-Butanethiol, 2-methyl- c1679090  
164 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
165 C2F4+ Tetrafluoroethylene cation c2f4+  
166 C2FCl3 fluorotrichloroethene c2fcl3  
167 SbCl5 Antimony pentachloride sbcl5  
168 IF5 pentafluoroiodine if5  
169 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
170 C7H8 cycloheptatriene cht  
171 C7H8 Quadricyclane qucy  
172 C6H7N 2-Methylpyridine mp  
173 C6H13N 2-Methylpiperidine pip2m  
174 N2O5 Dinitrogen pentoxide n2o5  
175 C5H5NO 2(1H)-Pyridinone c72762006  
176 C5H5NO 2(3H)-Pyridinone c9000048  
177 C5H5NO 2(5H)-Pyridinone c9000037  
178 C5H5NO 2-Pyridinol c109104  
179 C5H5NO 3(2H)-Pyridinone c9000004  
180 C5H5NO 3(4H)-Pyridinone c9000026  
181 C5H5NO 3(6H)-Pyridinone c9000015  
182 C5H5NO 3-Pyridinol c109002  
183 C5H5NO 4(1H)-Pryidinone c9000060  
184 C5H5NO 4(3H)-Pryidinone c9000059  
185 C5H5NO 4-Pyridinol c626642  
186 C6H6O 2,4-Cyclohexadienone c24599573  
187 C6H5SH Benzenethiol phsh  
188 C4H8O2S Sulfolane sulfolane  
189 CH(C2H3)3 trivinyl methane tvm  
190 C6H12O hexanal c6h12o  
191 CF3COCl trifluoroacetyl chloride cf3cocl  
192 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
193 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
194 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
195 CCl3CHCl2 pentachloroethane ccl3chcl2  
196 C6H5F Fluorobenzene bzf  
197 CH3C6H4CH3 meta-xylene mxylene  
198 CH3C6H4CH3 paraxylene pxylene  
199 C4O4-- squarate dianion c4o4--  
200 S8 Octasulfur s8  
201 C4H4N2O2 Uracil uracil  
202 C6H12O2 Methyl pivalate c598981  
203 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
204 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
205 IF7 Iodine heptafluoride if7  
206 C6H4F2 metadifluorobenzene mdfb  
207 Fe(CO)5 Iron pentacarbonyl ipc  
208 Fe(C5H5)2 ferrocene fecp2  
209 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
210 C12H8 Acenaphthylene acenaph  
211 C14H10 Phenanthrene phenanthrene  
212 C18H12 Tetracene tetracene