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Release 22May 2022
NIST Standard Reference Database 101
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III.F.1. (I.A.4.)

List of which calculations are completed at B3LYP /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 anion 2A1C3v
100 BH3+ boron trihydride cation 2E'D3h
101 BH3+ boron trihydride cation 2B2C2v
102 BH3+ boron trihydride cation  C2v
103 AlH3 aluminum trihydride 1A1'D3h
104 AlH3- aluminum trihydride anion 2A2"D3h
105 AlH3- aluminum trihydride anion  C3v
106 AlH3+ aluminum trihydride cation 2ED3h
107 AlH3+ aluminum trihydride cation 2A1C2v
108 ScH3 Scandium trihydride 1A1'D3h
109 ScH3 Scandium trihydride 1A1C3v
110 GaH3 Gallium trihydride 1A1'D3h
111 BH4 borohydride 2B2C2v
112 BH4- borohydride anion 1A1Td
113 AlH4- Aluminum tetrahydride anion 1A1Td
114 C Carbon atom 3P0Kh
115 C Carbon atom 3P1Kh
116 C- Carbon atom anion 4SKh
117 C- Carbon atom anion 2DKh
118 C+ Carbon atom cation 2PKh
119 Si Silicon atom 3PKh
120 Si Silicon atom 1SKh
121 Si- Silicon atom anion 4SKh
122 Si+ Silicon atom cation 2PKh
123 Ti Titanium atom 3FKh
124 Ge Germanium atom 3PKh
125 Ge- Germanium anion 4SKh
126 Ge+ Germanium cation 2PKh
127 CH Methylidyne 2Π1/2C∞v
128 CH Methylidyne 4Σ-C∞v
129 CH- methylidyne anion 3ΣC∞v
130 CH+ Methylidyne cation 1ΣC∞v
131 SiH Silylidyne 2ΠC∞v
132 SiH- silicon monohydride anion 3ΣC∞v
133 SiH+ silicon monohydride cation 1ΣC∞v
134 GeH germylidene 2ΠC∞v
135 GeH+ Germaniun monohyrdide cation 1ΣC∞v
136 CH2 Methylene 3B1C2v
137 CH2 Methylene 3ΣGD∞h
138 CH2 Methylene 1A1C2v
139 CH2- methylene anion 2B1C2v
140 CH2+ methylene cation 2A1C2v
141 CH2+ methylene cation 2ΠD∞h
142 SiH2 silicon dihydride 1A1C2v
143 SiH2 silicon dihydride 3B1C2v
144 SiH2- silicon dihydride anion 2B1C2v
145 SiH2+ silicon dihydride cation 2A1C2v
146 GeH2 germylene 1A1C2v
147 GeH2- germylene anion 2B1C2v
148 CH3 Methyl radical 2A1D3h
149 CH3- methyl anion 1A1C3v
150 CH3+ methyl cation 1A1'D3h
151 SiH3 Silyl radical 2A1C3v
152 SiH3- Silyl anion 1A1C3v
153 SiH3+ Silyl cation 1A1'D3h
154 GeH3 Germyl radical 2A1C3v
155 GeH3+ germyl cation 1A1'D3h
156 CD4 methane-d4 1A1Td
157 CH2D2 methane-d2 1A1C2v
158 CH3D methane-d 1A1C3v
159 CH4 Methane 1A1Td
160 CH4- Methane anion 2A1Td
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 anion 1ΣC∞v
543 NaO+ sodium oxide cation 3ΣC∞v
544 KO Potassium monoxide 2ΣC∞v
545 KO+ Potassium monoxide cation 3ΣC∞v
546 NaS Sodium sulfide 2ΠC∞v
547 CuO Copper Monoxide 2ΠC∞v
548 LiSe Lithium monoselenide   
549 BeO beryllium oxide 1ΣC∞v
550 BeO- Beryllium monoxide anion 2ΣC∞v
551 BeO+ Beryllium monoxide cation 2ΠC∞v
552 BeS beryllium sulfide 1ΣC∞v
553 MgO magnesium oxide 1Σ+C∞v
554 MgO- magnesium oxide anion 2ΣC∞v
555 MgO+ magnesium oxide cation 2ΠC∞v
556 CaO Calcium monoxide 1ΣC∞v
557 MgS magnesium sulfide 1ΣC∞v
558 MgS- magnesium sulfide anion 2ΣC∞v
559 MgS+ magnesium sulfide cation 2ΠC∞v
560 CaS Calcium sulfide 1ΣC∞v
561 ZnO zinc monoxide 1ΣC∞v
562 ZnS Zinc sulfide 1Σ+C∞v
563 BeS- Beryllium monosulfide anion 2ΣC∞v
564 BeS+ Beryllium monosulfide cation 2ΠC∞v
565 BO boron monoxide 2ΣC∞v
566 BO- boron monoxide anion 1ΣC∞v
567 AlO Aluminum monoxide 2ΣC∞v
568 AlO- Aluminum monoxide anion 1ΣC∞v
569 AlO+ aluminum monoxide cation 1ΣC∞v
570 BS boron sulfide 2ΣC∞v
571 BS- boron monosulfide anion 1ΣC∞v
572 BS+ boron monosulfide cation 1ΣC∞v
573 AlS Aluminum sulfide 2ΣC∞v
574 AlS- aluminum monosulfide anion 1ΣC∞v
575 AlS+ aluminum monosulfide cation 1ΣC∞v
576 ScO Scandium monoxide 2ΣC∞v
577 GaO Gallium monoxide 2ΣC∞v
578 GaS Gallium monosulfide   
579 BO+ boron monoxide cation 1ΣC∞v
580 CO Carbon monoxide 1ΣC∞v
581 CO Carbon monoxide 3ΠC∞v
582 CO- carbon monoxide anion 2ΠC∞v
583 CO+ carbon monoxide cation 2ΣC∞v
584 CS carbon monosulfide 1ΣC∞v
585 CS- carbon monosulfide anion 2ΠC∞v
586 CS+ carbon monosulfide cation 2ΣC∞v
587 SiO Silicon monoxide 1ΣC∞v
588 SiO- silicon monoxide anion 2ΠC∞v
589 SiO+ silicon monoxide cation 2ΣC∞v
590 SiS silicon monosulfide 1ΣC∞v
591 SiS- silicon monosulfide anion 2ΠC∞v
592 SiS+ silicon monosulfide cation 2ΣC∞v
593 TiO Titanium monoxide 3ΔC∞v
594 CSe Carbon monoselenide 1ΣC∞v
595 CSe- Carbon monoselenide anion 2ΠC∞v
596 CSe+ Carbon monoselenide cation 2ΣC∞v
597 GeO Germanium monoxide 1ΣC∞v
598 GeO+ Germanium monoxide cation 2ΣC∞v
599 GeS Germanium monosulfide 1ΣC∞v
600 SiSe Silicon Monoselenide   
601 SiSe+ Silicon Monoselenide cation   
602 GeSe Germanium monoselenide   
603 NO Nitric oxide 2ΠC∞v
604 NO- nitric oxide anion 3ΣC∞v
605 NO- nitric oxide anion 1ΔC∞v
606 NO+ nitric oxide cation 1ΣC∞v
607 NS Mononitrogen monosulfide 2ΠC∞v
608 NS- nitrogen sulfide anion 3ΣC∞v
609 NS- nitrogen sulfide anion 1ΣC∞v
610 NS+ nitrogen sulfide cation 1ΣC∞v
611 PO Phosphorus monoxide 2ΠC∞v
612 PO- phosphorus monoxide anion 3ΣC∞v
613 PO+ phosphorus monoxide cation 1ΣC∞v
614 PS phosphorus sulfide 2ΣC∞v
615 PS- phosphorus monosulfide anion 3ΣC∞v
616 PS- phosphorus monosulfide anion 1ΣC∞v
617 PS+ phosphorus monosulfide cation 1ΣC∞v
618 VO Vanadium monoxide 4Σ- 
619 AsO Arsenic monoxide 2ΠC∞v
620 NSe Nitrogen monoselenide 2ΠC∞v
621 AsS Arsenic monosulfide 2ΠC∞v
622 PSe Phosphorus monoselenide 2ΠC∞v
623 AsSe Arsenic monoselenide 2ΠC∞v
624 O2 Oxygen diatomic 3ΣgD∞h
625 O2 Oxygen diatomic 1ΔgD∞h
626 O2- oxygen diatomic anion 2ΠD∞h
627 O2-- dioxygen dianion   
628 O2+ diatomic oxygen cation 2ΠgD∞h
629 SO Sulfur monoxide 3ΣC∞v
630 SO Sulfur monoxide 1ΣC∞v
631 SO- sulfur monoxide anion 2ΠC∞v
632 SO+ sulfur monoxide cation 2ΠC∞v
633 S2 Sulfur diatomic 3ΣgD∞h
634 S2 Sulfur diatomic 1ΣD∞h
635 S2- sulfur diatomic anion 2ΠD∞h
636 S2+ sulfur diatomic cation 2ΠD∞h
637 SeO Selenium monoxide 3ΣC∞v
638 SeO Selenium monoxide 1?C∞v
639 SeO- selenium monoxide anion 2ΠC∞v
640 SeO+ selenium monoxide cation 2ΠC∞v
641 SeS Selenium monosulfide 3ΣC∞v
642 SeS- selenium monosulfide anion 2ΠC∞v
643 SeS+ selenium monosulfide cation 2ΠC∞v
644 Se2 Selenium diatomic 3ΣgD∞h
645 Se2 Selenium diatomic 1Σg+D∞h
646 Se2- selenium diatomic anion 2ΠD∞h
647 Se2+ selenium diatomic cation 2ΠgD∞h
648 LiOH lithium hydroxide 1ΣC∞v
649 NaOH sodium hydroxide 1ΣC∞v
650 KOH Potassium hydroxide 1ΣC∞v
651 BeOH beryllium monohydroxide 2A'Cs
652 BeOH beryllium monohydroxide 2ΣC∞v
653 MgOH magnesium hydroxide 2A'Cs
654 CaOH Calcium monohydroxide 2Σ+C∞v
655 HBO Boron hydride oxide 1ΣC∞v
656 HBS hydrogen boron sulfide 1ΣC∞v
657 COH Hydroxymethylidyne   
658 COH+ Carbon Monoxide, protonated 1ΣC∞v
659 HCO Formyl radical 2A'Cs
660 HCO- formyl anion 1A'Cs
661 HCO+ Formyl cation 1ΣC∞v
662 HCS Thioformyl radical 2A'Cs
663 HCS- Thioformyl anion 1A'Cs
664 HCS+ Thioformyl cation 1ΣC∞v
665 HNO Nitrosyl hydride 1A'Cs
666 HNO- Nitrosyl hydride anion 2A"Cs
667 HNO+ Nitrosyl hydride cation 2A'Cs
668 NOH Hydroxyimidogen 3A"Cs
669 NOH+ O-protonated nitric oxide 2A'Cs
670 HNS Sulfur imide 1A'Cs
671 HNS- Sulfur imide anion 2ACs
672 HO2 Hydroperoxy radical 2A"Cs
673 HO2- Hydroperoxy anion 1A'Cs
674 HO2+ Hydroperoxy cation 3A"Cs
675 HO2+ Hydroperoxy cation 1A'Cs
676 HSO+ Sulfur Monoxide, S-protonated   
677 SOH Sulfur Hydroxide   
678 SOH+ Sulfur Monoxide, protonated   
679 HS2 Thiosulfeno radical 2A"Cs
680 H2CO Formaldehyde 1A1C2v
681 H2CO- formaldehyde anion 2A'Cs
682 H2CO- formaldehyde anion   
683 H2CO+ formaldehyde cation 2B2C2v
684 HOCH hydroxycarbene 1A'CS trans
685 HOCH hydroxycarbene 1A'CS cis
686 H2CS Thioformaldehyde 1A1C2v
687 H2CS- thioformaldehyde anion   
688 H2CS- thioformaldehyde anion   
689 H2CS+ thioformaldehyde cation 2B2C2v
690 H2CSe Selenoformaldehyde   
691 H2NO nitroxide 2B1C2v
692 H2NO nitroxide 2A'Cs
693 H2O2 Hydrogen peroxide 1AC2
694 H2O2 Hydrogen peroxide 1AgC2h
695 H2O2+ Hydrogen peroxide cation 2BgC2h
696 H2O2+ Hydrogen peroxide cation 2A1C2v
697 H2OO water oxide   
698 HOSH hydrogen thioperoxide   
699 H2S2 Disulfane 1AC2
700 H2S2+ hydrogen disulfide cation 2BgC2h
701 H2Se2 hydrogen diselenide   
702 CH2OH Hydroxymethyl radical 2AC1
703 CH2OH+ hydroxymethyl cation 1A'Cs
704 CH3O Methoxy radical 2A'C1
705 CH3O- methoxy anion 1A1C3v
706 CH3O+ Methoxy cation 3A1C3v
707 CH3S thiomethoxy 2A'C3v
708 H2CSH+ Thioformaldehyde, protonated 1A'Cs
709 NH2OH hydroxylamine 1A'Cs
710 NH2OH+ Hydroxylamine cation   
711 NH3O Ammonia Oxide 1A1C3v
712 H2POH Phosphinous acid 1A1'CS trans
713 H2POH Phosphinous acid 1A1'CS cis
714 H3PO Phosphine oxide 1A1C3v
715 NH2SH Thiohydroxylamine   
716 NH2SH Thiohydroxylamine   
717 NH3S sulfidoazane   
718 H3O2+ hydrogen peroxide, protonated 1A'Cs
719 CH3OH Methyl alcohol 1A'Cs
720 CH3OH- Methyl alcohol anion 2A'Cs
721 CH3OH- Methyl alcohol anion 2A'CS eclipsed
722 CH3OH+ Methyl alcohol cation 2A"Cs
723 CH3OH+ Methyl alcohol cation 2AC1
724 CH3SH Methanethiol 1A'Cs
725 CH3SH+ Methanethiol cation 2A"Cs
726 SiH3OH silanol   
727 CH3SeH Methane selenol 1A'Cs
728 NH2OH2+ protonated hydroxylamine   
729 NH3OH+ N-protonated hydroxylamine   
730 H2OH2O water dimer 1A'Cs
731 CH3OH2+ Methanol, protonated 1A'Cs
732 CH3SH2+ protonated methylsulfide 1A'Cs
733 H5O2+ Dihydroxonium ion 1AC2
734 LiF lithium fluoride 1ΣC∞v
735 LiCl lithium chloride 1ΣC∞v
736 LiCl- lithium chloride anion 2ΣC∞v
737 LiCl+ lithium chloride cation 2ΠC∞v
738 NaF sodium fluoride 1ΣC∞v
739 NaF- sodium fluoride anion 2ΣC∞v
740 NaF+ sodium fluoride cation 2ΣC∞v
741 KF Potassium Fluoride 1ΣC∞v
742 NaCl Sodium Chloride 1ΣC∞v
743 NaCl- sodium chloride anion 2ΣC∞v
744 NaCl+ sodium chloride cation 2ΠC∞v
745 KCl Potassium Chloride 1ΣC∞v
746 CuF Copper monofluoride 1ΣC∞v
747 LiBr Lithium Bromide 1ΣC∞v
748 LiBr- lithium bromide anion 2ΣC∞v
749 LiBr+ lithium bromide cation 2ΠC∞v
750 CuCl Copper monochloride 1ΣC∞v
751 NaBr Sodium Bromide 1ΣC∞v
752 NaBr- sodium bromide anion 2ΣC∞v
753 NaBr+ sodium bromide cation 2ΠC∞v
754 KBr Potassium Bromide 1ΣC∞v
755 LiF- lithium fluoride anion 2ΣC∞v
756 LiF+ lithium fluoride cation 2ΠC∞v
757 BeF Beryllium monofluoride 2ΣC∞v
758 BeF- Beryllium monofluoride anion 1ΣC∞v
759 BeF+ Beryllium monofluoride cation 1ΣC∞v
760 BeCl beryllium monochloride 2ΣC∞v
761 MgF Magnesium monofluoride 2ΣC∞v
762 MgF- magnesium fluoride anion 1ΣC∞v
763 MgF+ magnesium fluoride cation 1ΣC∞v
764 CaF Calcium monofluoride 2ΣC∞v
765 MgCl magnesium monochloride 2ΣC∞v
766 MgCl- magnesium monochloride anion 1ΣC∞v
767 MgCl+ magnesium monochloride cation 1ΣC∞v
768 CaCl calcium monochloride 2ΣC∞v
769 TiCl Titanium Monochloride 4ΣC∞v
770 ZnF Zinc monofluoride 2ΣC∞v
771 ZnCl Zinc monochloride 2ΣC∞v
772 CaBr Calcium monobromide   
773 BeCl- beryllium monochloride anion 1ΣC∞v
774 BeCl+ beryllium monochloride cation 1ΣC∞v
775 BF Boron monofluoride 1ΣC∞v
776 BF- Boron monofluoride anion 2ΠC∞v
777 BF+ Boron monofluoride cation 2ΣC∞v
778 AlF Aluminum monofluoride 1Σ+C∞v
779 AlF- Aluminum monofluoride anion 2ΠC∞v
780 AlF+ Aluminum monofluoride cation 2ΣC∞v
781 BCl boron monochloride 1ΣC∞v
782 BCl- boron monochloride anion 2ΠC∞v
783 BCl+ boron monochloride cation 2ΣC∞v
784 AlCl Aluminum monochloride 1ΣC∞v
785 AlCl- aluminum monochloride anion 2ΠC∞v
786 AlCl+ aluminum monochloride cation 2ΣC∞v
787 ScF Scandium monofluoride 1ΣC∞v
788 BBr Boron monobromide 1ΣC∞v
789 GaF Gallium monofluoride 1ΣC∞v
790 GaF+ Gallium monofluoride cation 2ΣC∞v
791 AlBr Aluminum monobromide   
792 GaCl Gallium monochloride 1ΣGC∞v
793 GaCl+ Gallium monochloride cation 2ΣC∞v
794 GaBr Gallium monobromide   
795 CF Fluoromethylidyne 2ΠC∞v
796 CF- carbon monofluoride anion 3ΣC∞v
797 CF- carbon monofluoride anion 1ΣC∞v
798 CF+ carbon monofluoride cation 1ΣC∞v
799 CCl carbon monochloride 2ΠC∞v
800 CCl- carbon monochloride anion 3ΣC∞v
801 CCl+ carbon monochloride cation 1ΣC∞v
802 SiF silicon monofluoride 2ΠC∞v
803 SiF- silicon monofluoride anion 3ΣC∞v
804 SiF+ silicon monofluoride cation 1ΣC∞v
805 SiCl Clorosilylidyne 2ΠC∞v
806 SiCl- silicon monochloride anion 3ΣC∞v
807 SiCl+ silicon monochloride cation 1ΣC∞v
808 CBr Carbon monobromide 2ΠC∞v
809 GeF Germanium monofluoride 2ΠC∞v
810 GeF+ Germanium monofluoride cation 1ΣC∞v
811 GeCl Germanium monochloride 2ΠC∞v
812 GeCl+ Germanium monochloride cation   
813 SiBr Silicon monobromide 2ΠC∞v
814 SiBr+ Silicon monobromide cation   
815 NF nitrogen fluoride 3ΣC∞v
816 NF nitrogen fluoride 1ΣC∞v
817 NF- nitrogen monofluorine anion 2ΠC∞v
818 NF+ nitrogen monofluoirde cation 2ΠC∞v
819 NCl nitrogen monochloride 3ΣC∞v
820 NCl nitrogen monochloride 1ΣC∞v
821 NCl- nitrogen monochloride anion 2ΠC∞v
822 NCl+ nitrogen monochloride cation 2ΠC∞v
823 PF phosphorus monofluoride 3ΣC∞v
824 PF phosphorus monofluoride 1ΔC∞v
825 PF- phosphorus monofluoride anion 2ΠC∞v
826 PF+ phosphorus monofluoride cation 2ΠC∞v
827 PCl phosphorus chloride 3ΣC∞v
828 PCl phosphorus chloride 1ΣC∞v
829 PCl- phosphorus monochloride anion 2ΠC∞v
830 PCl+ phosphorus monochloride cation 2ΠC∞v
831 AsF Arsenic monofluoride 3ΣC∞v
832 AsF Arsenic monofluoride 1ΔC∞v
833 NBr nitrogen monobromide 3Σ-C∞v
834 AsCl Arsenic monochloride 3ΣC∞v
835 PBr Phosphorus monobromide   
836 FO Oxygen monofluoride 2ΠC∞v
837 FO- flourine oxide anion 1ΣC∞v
838 FO+ fluorine monoxide cation 3ΣC∞v
839 ClO Monochlorine monoxide 2ΠC∞v
840 ClO- chlorine monoxide anion 1ΣC∞v
841 ClO+ chlorine monoxide cation 3ΣC∞v
842 ClO+ chlorine monoxide cation 1ΣC∞v
843 SF Monosulfur monofluoride 2ΠC∞v
844 SF- sulfur monofluoride anion 1ΣC∞v
845 SF+ sulfur monofluoride cation 3ΣC∞v
846 SF+ sulfur monofluoride cation 1ΣC∞v
847 SCl sulfur monochloride 2ΠC∞v
848 SCl- sulfur monochloride anion 1ΣC∞v
849 SCl+ sulfur monochloride cation 3ΣgC∞v
850 SCl+ sulfur monochloride cation 1ΣC∞v
851 BrO Bromine monoxide 2ΠC∞v
852 BrO- Bromine monoxide anion 1ΣC∞v
853 BrO+ Bromine monoxide cation   
854 SeF Selenium monofluoride 2ΠC∞v
855 SBr Sulfur monobromide radical   
856 SBr+ Sulfur monobromide cation   
857 SeCl Selenium monochloride 2ΠC∞v
858 SeBr Selenium monobromide   
859 BrCl Bromine monochloride 1ΣC∞v
860 F2 Fluorine diatomic 1ΣgD∞h
861 F2- flourine diatomic anion 2ΣuD∞h
862 F2+ flourine diatomic cation 2ΠgD∞h
863 ClF Chlorine monofluoride 1Σ+C∞v
864 ClF- clorine monofluoride anion 2ΣC∞v
865 ClF+ clorine monofluoride cation 2ΠC∞v
866 Cl2 Chlorine diatomic 1ΣgD∞h
867 Cl2- chlorine diatomic anion 2ΣuD∞h
868 Cl2+ chlorine diatomic cation 2ΠgD∞h
869 BrF Bromine monofluoride 1ΣC∞v
870 BrF- bromine fluoride anion 2ΣC∞v
871 BrF+ bromine fluoride cation 2ΠC∞v
872 BrCl- bromine chloride anion 2ΣC∞v
873 BrCl+ bromine chloride cation 2ΠC∞v
874 Br2 Bromine diatomic 1ΣgD∞h
875 Br2- bromine diatomic anion 2ΣuD∞h
876 Br2+ bromine diatomic cation 2ΠgD∞h
877 HCF Fluoromethylene 1A'Cs
878 HCF Fluoromethylene 3A"Cs
879 HCCl Chloromethylene 1A'Cs
880 HCCl Chloromethylene 3A"Cs
881 HSiF fluorosilylene   
882 HSiCl Chlorosilylene   
883 HSiBr monobromosilylene   
884 CHBr bromomethylene 1A'Cs
885 CHBr bromomethylene 3A"Cs
886 HOF Hypofluorous acid 1A'Cs
887 DOCl Hypochlorous acid-d 1A'Cs
888 HOCl hypochlorous acid 1A'Cs
889 HOCl+ hypochlorous acid cation   
890 HOBr Hypobromous acid 1A'Cs
891 HOBr+ Hypobromous acid cation 2A"Cs
892 F2H+ Fluorine, protonated 1A'Cs
893 FHF- Hydrogen difluoride anion 1ΣgD∞h
894 ClFH+ Chlorine fluoride, F-protonated   
895 FClH+ Chlorine fluoride, Cl-protonated   
896 Cl2H+ Chlorine, protonated 1A'Cs
897 CH2Br bromomethyl radical 2A'Cs
898 CH2Br bromomethyl radical   
899 CH2F fluoromethyl radical 2ACs
900 CH2F+ fluoromethyl cation   
901 CH2Cl+ chloromethyl cation   
902 CH2Cl chloromethyl radical 2A'Cs
903 CH2Cl chloromethyl radical 2B1C2v
904 NH2F monofluoroamine 1A'Cs
905 NH2Cl chloramine 1A'Cs
906 H2F2 Hydrogen fluoride dimer 1AgCs
907 CH3F+ methyl fluoride cation   
908 CD3F methylfluoride-d3 1A1C3v
909 CH3F Methyl fluoride 1A1C3v
910 CD3Cl methyl chloride d3 1A1C3v
911 CH3Cl Methyl chloride 1A1C3v
912 CH3Cl+ Methyl chloride cation   
913 SiH3F monofluorosilane 1A1C3v
914 SiH3Cl chlorosilane 1A1C1
915 CH3Br methyl bromide 1A1C3v
916 GeH3F monofluorogermane   
917 GeH3Cl monochlorogermane   
918 SiH3Br bromosilane 1A1C3v
919 NH3Cl+ protonated monochloroammonia   
920 CH3ClH+ methyl chloride, protonated   
921 NH4Cl Ammonium chloride   
922 LiNe+ Lithium Neon cation   
923 Ne2 Neon diatomic 1ΣgD∞h
924 Ne2+ Neon diatomic cation 2ΣuD∞h
925 Ar2 Argon diatomic 1SgD∞h
926 Ar2+ Argon diatomic cation 2ΣuD∞h
927 Li3 Lithium trimer 2B2C2v
928 Li3+ Lithium trimer cation 1A1'D3h
929 C3 carbon trimer 1ΣgD∞h
930 C3 carbon trimer 1A1C2v
931 C3+ carbon trimer cation 2ΣuD∞h
932 SiC2 Silicon dicarbide   
933 C3H3 cyclopropenyl radical 2A'Cs
934 C3H3 Propargyl radical 2B1Cs
935 C3H3- Propargyl anion 1A'Cs
936 C3H3+ cyclopropenyl cation 1A1D3h
937 C3H3+ Propargyl cation 1A1C2v
938 C3H4 cyclopropene 1A1C2v
939 CH2CCH2 allene 1A1D2d
940 CH3CCH propyne 1A'C3v
941 C3H5 Allyl radical 2A2C2v
942 C3H5+ Allyl cation 1A1C2v
943 CH3CHCH 1-propenyl radical 2A'Cs
944 Zn(CH3)2 dimethyl zinc 1A1'D3h
945 C3H6 Cyclopropane 1A1'D3h
946 CH2CHCH3 Propene 1A'Cs
947 C3H7 n-Propyl radical 2A"C1
948 C3H7+ cyclopropane, protonated   
949 CH3CHCH3 Isopropyl radical 2AC2
950 CH3CHCH3+ Isopropyl cation 1AC2
951 C3H8 Propane 1A1C2v
952 SiH2(CH3)2 dimethylsilane 1A1C2v
953 Si3H8 trisilane   
954 LiCN lithium cyanide 1ΣC*V LiCN
955 LiCN lithium cyanide 1A'Cs
956 LiCN lithium cyanide 1ΣC*V LiNC
957 NaCN Sodium Cyanide 1ΣC∞v
958 NaCN Sodium Cyanide 1ACs
959 NaCN Sodium Cyanide 1ΣC∞v
960 KCN Potassium cyanide 1ΣC∞v
961 KCN Potassium cyanide 1ΣC∞v
962 KCN Potassium cyanide 1A'Cs
963 ZnCN Zinc monocyanide 2ΣC∞v
964 ZnNC Zinc isocyanide 2ΣC∞v
965 AlCN Aluminum monocyanide   
966 AlNC Aluminum isocyanide   
967 CN2 3H-Diazirin-3-ylidene 1A1C2v
968 CNN Diazocarbene   
969 NCN Cyanoimidogen 3ΣgD∞h
970 NCN Cyanoimidogen 1ΣgD∞h
971 N3 azide radical 2ΠgD∞h
972 N3- azide anion 1ΣGD∞h
973 N3+ azide cation 3ΣgD∞h
974 N3+ azide cation 3ΣC∞v
975 HCCN cyanomethylene 3A"Cs
976 HCCN cyanomethylene 3ΣC∞v
977 HCCN cyanomethylene   
978 HN3 hydrogen azide 1A'Cs
979 HN3+ Hydrazoic acid cation   
980 HNCNH diiminomethane 1AC2
981 CH2N2 diazirine 1A1C2v
982 CH2NN diazomethane 1A1C2v
983 NH2CN cyanamide 1A'Cs
984 NH2CN cyanamide 1A1C2v
985 HNNNH+ 1,2-Triazadienium   
986 NH2NN+ hydrazoic acid, protonated   
987 CH3CN Acetonitrile 1A1C3v
988 CH3CN- acetonitrile anion 2EC3v
989 CH3CN- acetonitrile anion 2A'Cs
990 CH3CN+ Acetonitrile cation 2EC3v
991 CH3CN+ Acetonitrile cation 2A"Cs
992 CH3NC methyl isocyanide 1A1C3v
993 CHNCH2 2H-Azirine   
994 CHNHCH 1H-Azirine   
995 H2CCNH Ethenimine   
996 H2CNCH methyleneaminomethylene   
997 HCCNH2 Ethynamine   
998 HCNCH2+ 2H-Azirine cation   
999 HNCNH2+ diiminomethane, protonated 1A'Cs
1000 NCNH3+ Cyanamide, protonated 1A1C3v
1001 NH2CNH+ cyanamide, cn protonated   
1002 NH3CN+ cyanamide, amine protonated   
1003 CH2CHNH vinylazine 2A"CS cis
1004 CH2CHNH vinylazine 2A"CS trans
1005 CH3CHN methylmethaniminyl radical 2A'Cs
1006 NHCHNH2 aminomethanimine 1AC1
1007 C2H5N Aziridine 1A'C1
1008 CH2CHNH2 aminoethene 1AC1
1009 CH2NCH3 N-methylmethanimine 1A'Cs
1010 CH3CHNH ethanimine 1A'CS NH up
1011 CH3CHNH ethanimine 1A'CS NH down
1012 C2H5NH+ Protonated Aziridine 1A1C2v
1013 C2H6N+ aziridine, protonated 1A1C2v
1014 NH2CH2NH2 diaminomethane 1A1C2v
1015 NH2CH2NH2 diaminomethane 1AC2
1016 CH3CH2NH2 Ethylamine 1A'Cs
1017 CH3CH2NH2 Ethylamine   
1018 CH3NHCH3 Dimethylamine 1A'Cs
1019 CH3PHCH3 dimethylphosphine 1A'Cs
1020 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1021 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1022 Li2O dilithium oxide 1ΣgD∞h
1023 Li2O+ dilithium oxide cation 2ΠD∞h
1024 Li2S dilithium sulfide 1ΣGD∞h
1025 Li2S dilithium sulfide 1A1C2v
1026 Na2O disodium monoxide 1ΣgLinear
1027 Na2O disodium monoxide 1A1C2v
1028 Na2S Sodium sulfide   
1029 Na2S Sodium sulfide   
1030 LiO2 Lithium dioxide   
1031 NaO2 Sodium superoxide   
1032 CCO Dicarbon monoxide 3ΣC∞v
1033 CCO Dicarbon monoxide 1ΠC∞v
1034 CNO- fulminate 1ΣC∞v
1035 NCO isocyanato radical 2ΠC∞v
1036 NCO- cyanate 1ΣC∞v
1037 SCN thiocyanato radical 2ΠC∞v
1038 SCN- thiocyanide anion 1ΣC∞v
1039 BO2 Boron dioxide 2A'D∞h
1040 BO2- Boron dioxide anion 1ΣgD∞h
1041 BO2+ Boron dioxide cation 3ΣgD∞h
1042 N2O Nitrous oxide 1ΣC∞v
1043 N2O- Nitrous oxide anion 2A'Cs
1044 N2O+ Nitrous oxide cation 2ΠC∞v
1045 NNS Nitrogen sulfide 1ΣC∞v
1046 PPO Phosphorus oxide phosphide 1ΣC∞v
1047 CO2 Carbon dioxide 1ΣgD∞h
1048 CO2- Carbon dioxide anion 2A1C2v
1049 CO2+ Carbon dioxide cation 2ΠgD∞h
1050 CO2+ Carbon dioxide cation 2ΠC∞v
1051 OCS Carbonyl sulfide 1ΣC∞v
1052 OCS+ Carbonyl sulfide cation 2ΠC∞v
1053 SiO2 silicon dioxide 1ΣgD∞h
1054 CS2 Carbon disulfide 1ΣgD∞h
1055 CS2- Carbon disulfide anion 2A1C2v
1056 CS2+ Carbon disulfide cation 2ΠD∞h
1057 TiO2 Titanium dioxide 1A1C2v
1058 SiS2 Silicon disulfide 1ΣGD∞h
1059 GeO2 Germanium dioxide 1ΣgD∞h
1060 OCSe Carbonyl selenide 1ΣC∞v
1061 SCSe Carbon sulfide selenide   
1062 GeS2 Germanium disulfide 1ΣGD∞h
1063 CSe2 Carbon diselenide 1A1D∞h
1064 NO2 Nitrogen dioxide 2A1C2v
1065 NO2- Nitrogen dioxide anion 1A1C2v
1066 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1067 NSO sulfinyl amidogen   
1068 PO2 Phosphorus dioxide 2A1C2v
1069 PO2- Phosphorus dioxide anion 1A1C2v
1070 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1071 SNO Nitrogen oxide sulfide   
1072 AsO2 Aresenic dioxide 2A1C2v
1073 O3 Ozone 1A1Cs
1074 O3- Ozone anion 2B1C2v
1075 O3+ Ozone cation 2A1C2v
1076 SO2 Sulfur dioxide 1A1C2v
1077 SO2- Sulfur dioxide anion 2B1C2v
1078 SO2+ Sulfur dioxide cation 2A1C2v
1079 SSO Disulfur monoxide 1A'Cs
1080 S3 Sulfur trimer 1A1C2v
1081 S3 Sulfur trimer   
1082 S3- Sulfur trimer anion 2B1C2v
1083 S3+ Sulfur trimer cation 2B2C2v
1084 SeO2 Selenium dioxide 1A1C2v
1085 SeO2+ Selenium dioxide cation 2A1C2v
1086 HCCO ketenyl radical 2ΠC∞v
1087 HCCO ketenyl radical 2A"Cs
1088 HCNO fulminic acid 1ΣC∞v
1089 HCNO fulminic acid 1A'Cs
1090 HNCO Isocyanic acid 1A'Cs
1091 HOCN cyanic acid 1A'Cs
1092 HNCS Isothiocyanic acid   
1093 HSCN thiocyanic acid 1A'Cs
1094 HCO2- formate anion 1A1C2v
1095 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1096 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1097 HCOO formate neutral radical 2A'Cs
1098 HOCO Hydrocarboxyl radical 1A'cis
1099 HOCO Hydrocarboxyl radical 1A'trans
1100 HOCO+ Hydrocarboxyl cation 1A'Cs
1101 HNO2 Nitrous acid 1A'Cs
1102 HNO2+ nitrous acid cation 2A'Cs
1103 O3H+ protonated ozone 1A'Cs
1104 O3H+ protonated ozone   
1105 SO2H+ protonated sulfur dioxide 1A'Cs
1106 C2H2O Oxirene 1A1C2v
1107 C2H2O Oxirene   
1108 CH2CO Ketene 1A1C2v
1109 CH2CO+ Ketene cation 2B1C2v
1110 HCCOH ethynol 1A'Cs
1111 CH2CS Thioketene   
1112 Be(OH)2 Beryllium hydroxide   
1113 Be(OH)2 Beryllium hydroxide   
1114 Mg(OH)2 Magnesium dihydroxide 1AC2
1115 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1116 NH2NO Nitrosamide 1AC1
1117 CH2O2 Dioxirane 1A1C2v
1118 H2COO Dioxymethyl radical 2A'Cs
1119 H2COO+ dioxymethyl cation 2A'Cs
1120 HCOOH Formic acid 1A'Cs
1121 HCOOH Formic acid   
1122 H2O3 Hydrogen trioxide 1AC2
1123 HSSSH trisulfane 1AC2
1124 HSSSH trisulfane 1A'Cs
1125 NaOCH3 Sodium methoxide 1A1C3v
1126 CH2BOH hydroxy(methylene)borane 1A'Cs
1127 BH3CO Borane carbonyl 1A1C3v
1128 CH3BO Borane, methyloxo- 1A1C3v
1129 CH2CHO Vinyloxy radical 2A"Cs
1130 CH2COH+ ketene, protonated   
1131 CH3CO Acetyl radical 2A'Cs
1132 CH3CO+ acetyl cation 1A1C3v
1133 CH2NOH formaldoxime 1A'Cs
1134 CH3NO nitrosomethane 1A'Cs
1135 CHONH2 formamide 1A'Planar
1136 CHONH2 formamide 1ANon-Planar
1137 CNOH3 1,2-oxaziridine 1AC1
1138 HOCHNH hydroxymethylimine 1A'CS H all up
1139 HOCHNH hydroxymethylimine 1A'CS OH down
1140 HOCHNH hydroxymethylimine 1A'CS CH up
1141 CHSNH2 thioformamide   
1142 NHCHSH Methanimidothioic acid   
1143 CH2OOH CH2OOH radical 2AC1
1144 CH3OO methylperoxy radical 2A"Cs
1145 CH3OO- methylperoxy anion 1A'Cs
1146 CH3OO+ methylperoxy cation 1A'Cs
1147 C2H4O Ethylene oxide 1A1C2v
1148 C2H4O+ ethylene oxide cation   
1149 CH2CHOH ethenol 1A'Cs
1150 CH3CHO Acetaldehyde 1A'Cs
1151 CH3CHO+ acetaldehyde cation   
1152 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1153 C2H4S Thiirane 1A1C2v
1154 CH2CHSH Ethenethiol   
1155 CH3CHS Thioacetaldehyde 1A'C1
1156 H2CONH2+ protonated formamide 1A'Cs
1157 NH2CHOH+ Formamide, O-protonated   
1158 CH2(OH)2 methanediol 1AC2
1159 CH3OOH Methyl peroxide 1AC1
1160 CH3SSH Hydrogen methyl disulfide   
1161 HSCH2SH Methanedithiol   
1162 H2OH2CO water formaldehyde dimer 1AC1
1163 C2H4OH+ ethylene oxide, protonated 1A'Cs
1164 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1165 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1166 CH3CH2O Ethoxy radical 2A'Cs
1167 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1168 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1169 CH3OCH2 methoxymethyl radical 2AC1
1170 NH2CH2OH aminomethanol   
1171 CH3CH2OH Ethanol 1A'Cs
1172 CH3OCH3 Dimethyl ether 1A1C2v
1173 CH3CH2SH ethanethiol 1A'Cs
1174 CH3CH2SH ethanethiol 1AC1
1175 CH3SCH3 Dimethyl sulfide 1A1C2v
1176 CH3SCH3+ dimethyl sulfide cation   
1177 CH3SeCH3 dimethylselenide 1A1C2v
1178 CH3OHH2O methanol water dimer 1A'C1
1179 H2OCH3OH water methanol dimer 1AC1
1180 CuF2 Copper difluoride 2ΠgD∞h
1181 CuF2 Copper difluoride   
1182 ZnF2 Zinc difluoride 1ΣGD∞h
1183 CNF iso cyanogen fluoride 1ΣC∞v
1184 FCN Cyanogen fluoride 1ΣC∞v
1185 ClCN chlorocyanogen 1ΣC∞v
1186 BrCN Cyanogen bromide 1ΣC∞v
1187 FBO Boron monofluoride monoxide   
1188 BeF2 Beryllium fluoride 1ΣgD∞h
1189 MgF2 Magnesium fluoride 1ΣgD∞h
1190 BeCl2 Beryllium chloride 1ΣgD∞h
1191 MgCl2 Magnesium dichloride 1ΣgC2v
1192 CaCl2 Calcium Chloride 1ΣgD∞h
1193 ZnCl2 Zinc dichloride 1ΣGD∞h
1194 BeBr2 Beryllium bromide   
1195 CaBr2 Calcium dibromide   
1196 CaF2 Calcium difluoride 1ΣgC2v
1197 FCO Carbonyl fluoride 2A'Cs
1198 FCO+ Carbonyl fluoride cation 1ΣC∞v
1199 ClCO carbonyl monochloride 2A'Cs
1200 BF2 Boron difluoride radical 2A1C2v
1201 FNO Nitrosyl fluoride 1A'Cs
1202 ClNO Nitrosyl chloride 1A'Cs
1203 FNS Thionitrosyl fluoride 1A'Cs
1204 FSN Thiazyl fluoride 1A'Cs
1205 OPCl Phosphorus oxychloride   
1206 BrNO Nitrosyl bromide 1A'Cs
1207 CF2 Difluoromethylene 1A1D∞h
1208 CF2 Difluoromethylene 3B1C2v
1209 CF2- Difluoromethylene anion 2B1C2v
1210 CF2+ Difluoromethylene cation 2A1C2v
1211 CFCl chlorofluoromethylene 1A'Cs
1212 SiF2 Silicon difluoride 1A1C2v
1213 SiF2 Silicon difluoride 3B1C2v
1214 SiF2+ Silicon difluoride cation 2A1C2v
1215 CCl2 dichloromethylene 1A1C2v
1216 CCl2- dichloromethylene anion 2B1C2v
1217 CCl2+ dichloromethylene cation 2A1C2v
1218 SiCl2 Dichlorosilylene 1A1C2v
1219 GeF2 Germanium difluoride 1A1C2v
1220 GeCl2 Germanium dichloride 1A1C2v
1221 CBr2 dibromomethylene 1A1C2v
1222 CBr2 dibromomethylene 3B1C2v
1223 FOO Dioxygen monofluoride radical 2A"Cs
1224 FOO+ Fluorine dioxide cation   
1225 ClOO chloroperoxy radical 2A"Cs
1226 ClOO+ chloroperoxy cation 1A'Cs
1227 OClO Chlorine dioxide 2B1D∞h
1228 OClO- Chlorine dioxide anion 1A'Cs
1229 OClO+ Chlorine dioxide cation 1A1C2v
1230 ClSO Sulfur chloride oxide 2A"Cs
1231 ClS2 Sulfur chloride 2A"Cs
1232 BrOO Bromine dioxide   
1233 OBrO Bromine dioxide radical 2B1C2v
1234 NF2 Difluoroamino radical 2B1C2v
1235 NF2+ Difluoroamino cation 1A1C2v
1236 PF2 Phosphorus difluoride   
1237 PF2+ Phosphorus difluoride cation   
1238 FClO chlorosyl fluoride 1A'Cs
1239 F2O Difluorine monoxide 1A1C2v
1240 ClOF Chlorine hypofluorite 1A'Cs
1241 SF2 sulfur difluoride 1A1C2v
1242 SF2- sulfur difluoride anion 2A'Cs
1243 SF2- sulfur difluoride anion 2ΠD∞h
1244 SF2+ sulfur difluoride cation 2B1C2v
1245 Cl2O Dichlorine monoxide 1A1C2v
1246 SCl2 Sulfur dichloride 1A1C2v
1247 SeF2 Selenium difluoride   
1248 BrOCl Bromine hypochlorite 1A'Cs
1249 SeCl2 Selenium Dichloride   
1250 SBr2 Sulfur dibromide   
1251 SeBr2 Selenium dibromide   
1252 BrOBr Bromine oxide 1A1C2v
1253 F3- trifluoride anion 1ΣgD∞h
1254 Cl3- trichloride anion 1ΣgD∞h
1255 Br3- tribromide anion   
1256 SFCl Sulfur chloride fluoride   
1257 HCCF Fluoroacetylene 1ΣC∞v
1258 HCCF+ fluoroacetylene cation 2ΠC∞v
1259 HCCCl Chloroacetylene 1ΣC∞v
1260 HCCBr bromoacetylene 1ΣC∞v
1261 HFCO formyl fluoride 1A'Cs
1262 HFCO+ formyl fluoride cation 2A'Cs
1263 COHCl Formyl chloride 1A'Cs
1264 COHBr Formyl bromide 1A'Cs
1265 BHF2 Difluoroborane 1A1C2v
1266 BHCl2 Borane, dichloro- 1A1C2v
1267 CHCl2 dichloromethyl radical 2B1C2v
1268 CHCl2 dichloromethyl radical 2A'Cs
1269 CHF2 difluoromethyl radical 2ACs
1270 CHF2+ difluoromethyl cation   
1271 CHFCl Chlorofluoromethyl radical   
1272 CHFCl+ Chlorofluoromethyl cation   
1273 CHCl2+ dichloromethyl cation   
1274 CHBr2 dibromomethyl radical   
1275 HOClO Chlorous acid 1AC1
1276 NHF2 difluoramine   
1277 NHCl2 dichloroamine   
1278 CH2F2 Methane, difluoro- 1A1C2v
1279 CH2FCl fluorochloromethane 1A'Cs
1280 SiH2F2 difluorosilane   
1281 CH2Cl2 Methylene chloride 1A1C2v
1282 CH2BrF Methane, bromofluoro- 1A'Cs
1283 CH2BrCl Methane, bromochloro- 1A'Cs
1284 CH2Br2 dibromomethane 1A1C2v
1285 SiH2Cl2 dichlorosilane 1A1C2v
1286 CH3MgBr Methyl Magnesium Bromide   
1287 CH2CHF Ethene, fluoro- 1A'Cs
1288 C2H3Cl Ethene, chloro- 1A'Cs
1289 C2H3Br vinyl bromide 1A'Cs
1290 CH2FOH fluoromethanol   
1291 CH3OCl methyl hypochlorite 1A'Cs
1292 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1293 CHClCH3 1-chloroethyl radical 2AC1
1294 C2H5F fluoroethane 1A'Cs
1295 CH3CH2Cl Ethyl chloride 1A'Cs
1296 C2H5Br Ethyl bromide 1A'Cs
1297 KrF2 Krypton difluoride 1ΣGD∞h
1298 B4H10 Tetraborane(10) 1A1C2v
1299 C4 Carbon tetramer 3ΣgD∞h
1300 C4 Carbon tetramer   
1301 C4+ Carbon tetramer cation 2ΠgD∞h
1302 C4H2 Diacetylene 1ΣgD∞h
1303 C4H2+ diacetlyene cation 2ΠgD∞h
1304 C2H3CCH 1-Buten-3-yne 1A'C1
1305 C4H4 cyclobutadiene 1AgD2h
1306 C4H4 Tetrahedrane   
1307 H2CCCCH2 Butatriene 1AgD2h
1308 C4H6 1-Methylcyclopropene 1AC1
1309 C4H6 Cyclobutene 1A1C2v
1310 C4H6 Methylenecyclopropane 1A1C2v
1311 CH2CCHCH3 1,2-Butadiene 1A'C1
1312 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1313 CH2CHCHCH2 1,3-Butadiene 1AC2
1314 CH3CCCH3 2-Butyne 1A1'D3h
1315 CHCCH2CH3 1-Butyne 1A'Cs
1316 CH3CHCHCH2 methylallyl radical 2A"Cs
1317 C4H8 methylcyclopropane 1A'Cs
1318 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1319 CH2CHCH2CH3 1-Butene 1AC1
1320 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1321 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1322 Al(CH3)3 trimethyl aluminum 1A'C3h
1323 C(CH3)3 Tert-butyl radical 2A"C3v
1324 CH2CH(CH3)2 Isobutyl radical 2A'C1
1325 CH3CHCH2CH3 2-Butyl radical 1AC1
1326 CH3CH(CH3)CH3 Isobutane 1A1C3v
1327 CH3CH2CH2CH3 Butane 1AgAnti
1328 CH3CH2CH2CH3 Butane 1AGauche
1329 Li3N trilithium nitride 1A'D3h
1330 Li3N trilithium nitride 1A1C3v
1331 C2N2 Cyanogen 1ΣgD∞h
1332 C2N2+ Cyanogen cation 2ΠgD∞h
1333 P4 Phosphorus tetramer 1A1Td
1334 As4 Arsenic tetramer 1A1Td
1335 HCCCN Cyanoacetylene 1ΣC∞v
1336 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1337 H2CNCN cyanamide, methylene   
1338 HNCCNH Ethenediimine   
1339 C3H3N acrylonitrile 1A'Cs
1340 C3H3N+ acrylonitrile cation 2A"Cs
1341 CH3N3 methyl azide 1A'Cs
1342 NH2CCNH2 Diaminoacetylene 1AC2
1343 NH2CH2CN Aminoacetonitrile 1A'Cs
1344 CH3NHN2+ methyl azide, protonated 1AC1
1345 C2H5CN ethyl cyanide 1A'Cs
1346 CH5N3 Guanidine 1AC1
1347 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1348 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1349 H2NCHCHNH2 diaminoethylene   
1350 CH6N3+ guanidinium 1A1D3
1351 C3H7N Cyclopropylamine 1A'C1
1352 CH7N3 triaminomethane   
1353 C4H8 cyclobutane 1A1D2d
1354 C2H8N2 Ethylenediamine 1AgC2h
1355 CH3NHNHCH3 dimethyl hydrazine 1AC2
1356 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1357 N(CH3)3 Trimethylamine 1A1C3v
1358 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1359 P(CH3)3 trimethylphosphine 1A1C3v
1360 N(SiH3)3 trisilylamine   
1361 As(CH3)3 trimethyl arsine 1A1C3v
1362 (CH3)3NH+ protonated trimethyl amine   
1363 C3H7NH3+ n-propylamine, protonated 1A'Cs
1364 K2O2 dipotassium dioxide   
1365 C3O Tricarbon monoxide 1ΣC∞v
1366 B2O2 Diboron dioxide 1ΣgD∞h
1367 ONNO NO dimer 1Agtrans C2H
1368 ONNO NO dimer 1A1cis C2V
1369 S2N2 Disulfur dinitride 1AGD2h
1370 CO3 Carbon trioxide 1A1C2v
1371 CO3-- carbonate 1A1'D3h
1372 CS3-- Carbonotrithioate   
1373 NO3 Nitrogen trioxide 2A1'all bonds equal
1374 NO3- nitrate anion 1A1'D3h
1375 NO3+ nitrogen trioxide cation 1A1C2v
1376 NO3+ nitrogen trioxide cation 1A1'D3h
1377 SO3 Sulfur trioxide 1A1'D3h
1378 SO3- Sulfur trioxide anion 2A1pyramidal
1379 SO3- Sulfur trioxide anion 2A2"planar
1380 SO3-- Sulfate dianion   
1381 SO3+ Sulfur trioxide cation 2A2'D3h
1382 SeO3 selenium trioxide 1A1'D3h
1383 S4 Sulfur tetramer   
1384 S4 Sulfur tetramer   
1385 S4 Sulfur tetramer   
1386 HCO3- bicarbonate anion 1A'Cs
1387 HNO3 Nitric acid 1A'Cs
1388 HSO3 Hydroxysulfonyl radical 2AC1
1389 NH2NO2 nitramide 1A'Cs
1390 C3H2O Propadienal   
1391 C3H2O Propadienal   
1392 C2H2O2 Ethanedial 1AgC2h
1393 H2CO3 Carbonic acid 1A1C2v
1394 H2NO3+ Nitric Acid, Protonated 1A1C2v
1395 H2SO3 Sulfurous acid 1A'Cs
1396 C2H3NO Nitrosoethylene   
1397 CH3NCO methylisocyante   
1398 HOCH2CN cyanomethanol   
1399 CH3COO- acetate anion 1A'eclipsed
1400 CH3NO2 Methane, nitro- 1A'Cs
1401 CH3ONO Methyl nitrite 1A'C1
1402 NH2COOH Carbamic acid 1A'Cs
1403 NH2COOH Carbamic acid 1AC1
1404 H3BO3 Boric acid 1A'C3h
1405 H3AlO3 Aluminum hydroxide   
1406 H3CO3+ carbonic acid, protonated 1A'C3h
1407 C3H4O 2-Propyn-1-ol 1A'Cs
1408 C3H4O allenol 1A'Cs
1409 C3H4O Cyclopropanone 1A1C2v
1410 C3H4O Methylketene 1A'Cs
1411 CH2CHCHO Acrolein 1A'Cs
1412 CH2CHCHO Acrolein   
1413 NH2CONH2 Urea 1AC2
1414 NH2CONH2 Urea 1A'Cs
1415 NH2CONH2 Urea 1A1C2v
1416 NH2CSNH2 Thiourea 1AC2
1417 C2H4O2 1,3-dioxetane 1AgD2h
1418 CH3COOH Acetic acid 1A'Cs
1419 CH3OCHO methyl formate 1A'Cs
1420 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1421 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1422 NH3COOH+ protonated Carbamic acid 1A'Cs
1423 H2OHCOOH Water formic acid dimer 1 1AC1
1424 H2OHCOOH Water formic acid dimer 2 1AC1
1425 HCOOHH2O Formic acid water dimer 1AC1
1426 CH3COCH2 Acetonyl radical 2A"Cs
1427 CH2C(OH)NH2 1-amino vinyl alchohol   
1428 CH3C(OH)=NH Ethaninidic acid   
1429 CH3CHNOH Acetaldoxime 1A'CS trans
1430 CH3CHNOH Acetaldoxime 1A'CS cis
1431 CH3CONH2 Acetamide 1A'C1
1432 HCONHCH3 N-methylformamide 1A'CS cis
1433 HCONHCH3 N-methylformamide 1A'CS trans
1434 CH3CSNH2 Ethanethioamide   
1435 CH5N2O+ urea, N-protonated 1A'Cs
1436 H2NCOHNH2+ urea, protonated 1A'Cs
1437 C2H5OO ethylperoxy radical 2A'Cs
1438 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1439 C3H5OH Cyclopropanol 1AC1
1440 C3H6O 2-Propen-1-ol 1AC1
1441 C3H6O Acetone enol 1A'Cs
1442 C3H6O Oxetane 1A1C2v
1443 C3H6O Oxetane 1A'Cs
1444 C3H6O Propylene oxide 1AC1
1445 CH3CH2CHO Propanal 1A'Cs
1446 CH3COCH3 Acetone 1A1C2v
1447 CH3COCH3- acetone anion 2A'Cs
1448 C3H6S Thietane 1A'Cs
1449 C3H6S Thiirane, methyl- 1AC1
1450 CH3CSCH3 Thioacetone 1A1C2v
1451 C2H6O2 1,2-Ethanediol 1AgC2h
1452 CH3OOCH3 dimethylperoxide 1AgC2h
1453 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1454 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1455 CH3SSCH3 Disulfide, dimethyl 1AC2
1456 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1457 C3H7OH 1-Propanol 1A'Cs
1458 C3H7OH 1-Propanol   
1459 CH3CHOHCH3 Isopropyl alcohol 1AC1
1460 CH3OC2H5 Ethane, methoxy- 1A'Cs
1461 C3H7SH 1-Propanethiol 1A'Cs
1462 CH3CHSHCH3 2-Propanethiol 1A'Cs
1463 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1464 H2OCH3OCH3 water dimethylether dimer 1AC1
1465 Li2F2 Lithium fluoride dimer   
1466 Na2Cl2 Disodium dichloride 1AgC2h
1467 C2F2 difluoroacetylene 1ΣgD∞h
1468 C2Cl2 dichloroacetylene 1ΣgC2h
1469 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1470 FNO2 Nitryl fluoride 1A1C2v
1471 FONO Nitrosyl hypofluorite 1A'CS cis
1472 ClNO2 Nitryl chloride 1A1C2v
1473 ClONO chlorine nitrite 1A'CS cis
1474 BrONO Bromine nitrite 1A'CS trans
1475 N2F2 (Z)-Difluorodiazene 1A1C2v
1476 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1477 CF2O Carbonic difluoride 1A1C2v
1478 CF2O+ Carbonic difluoride cation   
1479 COFCl Carbonic chloride fluoride 1A'Cs
1480 CCl2O Phosgene 1A1C2v
1481 Cl2CS Thiophosgene 1A1C2v
1482 COBr2 Carbonic dibromide 1A1C2v
1483 BF3 Borane, trifluoro- 1A'D3h
1484 BF3- Borane, trifluoro- anion 2A1D3h
1485 BF3- Borane, trifluoro- anion 2A1C3v
1486 BF3+ boron trifluoride cation 2A2'D3h
1487 BF3+ boron trifluoride cation 2B2C2v
1488 BF3+ boron trifluoride cation   
1489 AlF3 Aluminum trifluoride 1A1'D3h
1490 BClF2 Chlorodifluoroborane   
1491 AlF2Cl Aluminum chloride difluoride 1A1C2v
1492 ScF3 Scandium trifluoride 1A1'D3h
1493 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1494 BCl3 Borane, trichloro- 1A1'D3h
1495 BCl3+ Boron Trichloride cation   
1496 GaF3 Gallium trifluoride 1A1'D3h
1497 AlCl3 Aluminum trichloride 1A1'D3h
1498 GaCl3 Gallium trichloride 1A1'D3h
1499 BBr3 Boron tribromide 1A1'D3h
1500 ClO3- chlorate anion 1A1C3v
1501 CF3 Trifluoromethyl radical 2A1C3v
1502 CF3- Trifluoromethyl anion 1A1C3v
1503 CF3+ Trifluoromethyl cation 1A1'D3h
1504 CF2Cl difluorochloromethyl radical   
1505 SiF3 Silicon trifluoride radical 2A1C3v
1506 SiF3+ Silicon trifluoride cation 1A1'D3h
1507 CFCl2 dichlorofluoromethyl radical   
1508 CCl3 Trichloromethyl radical 2A1C3
1509 CCl3- Trichloromethyl anion 1A1C3v
1510 CCl3+ Trichloromethyl cation 1A1'D3h
1511 SiCl3 trichlorosilyl radical 2A1C3v
1512 SiCl3+ trichlorosilyl cation 1A1'D3h
1513 CBr3 tribromomethyl radical   
1514 FOOF Perfluoroperoxide 1AC2
1515 ClO2F Chloryl fluoride 1A'Cs
1516 F2SO Thionyl Fluoride 1A'Cs
1517 ClOOCl Dichlorine dioxide 1AC2
1518 FSSF Difluorodisulfane 1AC2
1519 S2F2 Thio-thionyl fluoride 1A'Cs
1520 SOCl2 thionyl chloride 1A'Cs
1521 SSCl2 Thiothionyl chloride   
1522 SeOCl2 selenium oxychloride 1A'Cs
1523 NF3 Nitrogen trifluoride 1A1C3v
1524 NF3- Nitrogen trifluoride anion 2A1C3v
1525 NF3- Nitrogen trifluoride anion 2ACs
1526 NF3+ Nitrogen trifluoride cation 2A1C3v
1527 PF3 Phosphorus trifluoride 1A1C3v
1528 NCl3 nitrogen trichloride 1A1C3v
1529 AsF3 Arsenic trifluoride 1A1C3v
1530 PCl3 Phosphorus trichloride 1A1C3v
1531 AsCl3 Arsenous trichloride 1A1C3v
1532 NBr3 Nitrogen Tribromide 1A1C3v
1533 PBr3 Phosphorus tribromide 1A1C3v
1534 ClSSCl Disulfur dichloride 1AC2
1535 SF3 Sulfur trifluoride 2A'Cs
1536 ClF3 Chlorine trifluoride 1A1'D3h
1537 ClF3 Chlorine trifluoride 1A1C2v
1538 BrF3 Bromine trifluoride 1A1C2v
1539 HClO3 Chloric Acid 1A'Cs
1540 HClO3 Chloric Acid 1AC1
1541 CHF3 Methane, trifluoro- 1A1C3v
1542 CHF2Cl difluorochloromethane 1A'Cs
1543 SiHF3 trifluorosilane   
1544 CHFCl2 fluorodichloromethane 1A'Cs
1545 CDCl3 trichloromethane-d 1A1C3v
1546 CHCl3 Chloroform 1A1C3v
1547 CHBrF2 Methane, bromodifluoro- 1A'Cs
1548 SiHCl3 Trichlorosilane 1A1C3v
1549 CHFClBr fluorochlorobromomethane 1AC1
1550 CHBrCl2 Methane, bromodichloro- 1A'Cs
1551 CHBr2F dibromofluoromethane   
1552 CHClBr2 Methane, dibromochloro- 1A'Cs
1553 CHBr3 bromoform 1A1C3v
1554 NF3H+ protonated nitrogen trifluoride 1A1C3v
1555 AsF3H+ Arsenic trifluoride, protonated   
1556 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1557 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1558 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1559 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1560 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1561 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1562 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1563 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1564 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1565 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1566 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1567 CH3COF Acetyl fluoride 1A'NULL
1568 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1569 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1570 CH3COCl Acetyl Chloride 1A'Cs
1571 C2H4F2 1,2-difluoroethane 1AgC2H anti
1572 C2H4F2 1,2-difluoroethane 1AC2 gauche
1573 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1574 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1575 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1576 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1577 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1578 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1579 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1580 CH2BrCH2Cl 1-bromo-2-chloroethane   
1581 CH2BrCH2Cl 1-bromo-2-chloroethane   
1582 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1583 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1584 CH2CHCH2F Allyl Fluoride   
1585 CH2CHCH2F Allyl Fluoride   
1586 CH3CHCHF trans-1-Fluoro-1-propene   
1587 C3H5Cl 1-Propene, 3-chloro- 1AC1
1588 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1589 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1590 CH2FCH2OH 2-fluoroethanol   
1591 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1592 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1593 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1594 CH2FCH2CH3 1-Fluoropropane   
1595 CH3CHFCH3 2-Fluoropropane 1A'Cs
1596 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1597 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1598 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1599 CH3CH2CH2Br n-propyl bromide 1A'Cs
1600 CH3CHBrCH3 i-propyl bromide 1A'Cs
1601 B5H9 pentaborane9   
1602 C5H4 pentatetraene   
1603 C5H5 cyclopentadienyl radical 2B1C2v
1604 C5H5- cylopentadienyl anion 1A1'D5h
1605 C5H6 1,3-Cyclopentadiene 1A1C2v
1606 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1607 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1608 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1609 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1610 C5H6 Cyclopropylacetylene 1A'C1
1611 C5H6 Propellane 1A1D3h
1612 C5H7 cyclopentenyl radical 2A2C2v
1613 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1614 C5H8 1,2-Pentadiene 1A'C1
1615 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1616 C5H8 1,3-Pentadiene, (E)- 1A'C1
1617 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1618 C5H8 1,4-Pentadiene 1AC2
1619 C5H8 1-pentyne 1A'Cs
1620 C5H8 2,3-Pentadiene 1AC1
1621 C5H8 Bicyclo[1.1.1]pentane   
1622 C5H8 Cyclobutane, methylene- 1A'Cs
1623 C5H8 Ethenylcyclopropane 1A'Cs
1624 C5H10 1-Butene, 2-methyl- 1AC1
1625 C5H10 2-Butene, 2-methyl- 1A'Cs
1626 C5H10 2-Pentene, (E)- 1A'Cs
1627 C5H10 2-Pentene, (Z)- 1AC1
1628 C5H10 Cyclopentane 1AC1
1629 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1630 CH2CHCH2CH2CH3 1-pentene 1AC1
1631 CH2CHCH2CH2CH3 1-pentene 1AC1
1632 C5H11 2-Methylbut-2-yl radical 1AC1
1633 C5H12 Butane, 2-methyl- 1AC1
1634 C5H12 Pentane 1A1C2v
1635 C5H12 Propane, 2,2-dimethyl- 1A1Td
1636 Si(CH3)4 tetramethylsilane 1A1Td
1637 N2O3 Dinitrogen trioxide 1A'Cs
1638 C3H2N2 Malononitrile 1A1Cs
1639 CH2N4 1H-Tetrazole 1A'Cs
1640 C3H3N2 imidazolyl radical 2B1C2v
1641 C3H3N2- imidizolyl anion 1A1C2v
1642 C4H4N pyrrolide radical 2A2C2v
1643 C4H4N- pyrrolide anion 1A1C2v
1644 C3H4N2 1H-Imidazole 1A'Cs
1645 C3H4N2 1H-Pyrazole 1A'Cs
1646 C3H4N2 2H-Imidazole 1A1C2v
1647 C3H4N2 4H-Imidazole 1A'Cs
1648 C4H5N (E)-2-Butenenitrile 1A'Cs
1649 C4H5N (Z)-2-Butenenitrile 1A'Cs
1650 C4H5N Cyclopropanecarbonitrile 1A'Cs
1651 C4H5N Pyrrole 1A1C2v
1652 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1653 C4H6N+ pyrrole, beta-protonated 1A'Cs
1654 C4H6N+ pyrrole, protonated 1A1C2v
1655 C3H6N2 3-Aminopropionitrile 1A'Cs
1656 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1657 CH3CH2CH2CN Butanenitrile 1A'Cs
1658 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1659 C5H8 Spiropentane 1A1D2d
1660 C4H9N Cyclobutylamine 1A'Cs
1661 C4H9N Pyrrolidine 1A'Cs
1662 C3H10N2 1,2-Diaminopropane 1AC1
1663 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1664 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1665 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1666 NH(C2H5)2 diethylamine 1A'Cs
1667 NC4H12+ tetramethyl ammonium cation 1A1Td
1668 C3O2 Carbon suboxide 1ΣGD∞h
1669 C3O2+ Carbon suboxide cation 2ΠUD∞h
1670 B2O3 diboron trioxide   
1671 B2O3 diboron trioxide   
1672 MgCO3 Magnesium Carbonate 1A1C2v
1673 BeCO3 Beryllium Carbonate 1A1C2v
1674 CaCO3 Calcium Carbonate 1A1C2v
1675 ONONO Nitrosyl nitrite 1A1C2v
1676 PO4--- phosphate 1A1Td
1677 SO4-- sulfate 1A1Td
1678 HOONO2 peroxy nitric acid 1AC1
1679 HSO4- bisulfate anion 1A'Cs
1680 C3H2O2 Propiolic acid 1A'Cs
1681 CHOCOOH oxo acetic acid 1A'Cs
1682 CHOOCHO diformyl ether   
1683 H2SO4 Sulfuric acid 1AC1
1684 H2SeO4 Selenic acid 1AC2
1685 C3H3NO Isoxazole 1A'Cs
1686 C3H3NO Oxazole 1A'Cs
1687 C3H3NS Thiazole   
1688 CH3NO3 Methyl nitrate 1A'Cs
1689 H3PO4 Phosphoric Acid 1AC3
1690 C4H4O Furan 1A1C2
1691 CH3COCCH 3-butyn-2-one 1A'Cs
1692 C4H4S Thiophene 1A1C2v
1693 C4H4Se selenophene   
1694 C3H4O2 β–Propiolactone 1A'Cs
1695 C3H4O2 2-Propenoic acid 1A'Cs
1696 C3H4O2 Methyl glyoxal 1A'Cs
1697 C3H4O2 propanedial 1AC1
1698 C3H4O2 propenalol 1A'Cs
1699 HOCHCCHOH allenediol 1AC2
1700 C2H4O3 1,2,3-trioxolane 1A'Cs
1701 C2H4O3 trioxolane124 1AC2
1702 HOCH2COOH Hydroxyacetic acid 1ACs
1703 CH2CHCONH2 Acrylamide 1ACs
1704 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1705 CH3OCH2CN Methoxyacetonitrile 1AC1
1706 CH5N3S Hydrazinecarbothioamide 1AC1
1707 H2NCH2COOH Glycine 1A'Cs
1708 CH3SO2NH2 methanesulfonamide 1A'Cs
1709 C4H6O cis-2-butenal 1ACs
1710 C4H6O Cyclobutanone 1A1C2v
1711 C4H6O Furan, 2,3-dihydro- 1AC1
1712 C4H6O Furan, 2,5-dihydro- 1A1Cs
1713 CH2CHOCHCH2 Vinyl ether 1A1C2v
1714 CH2CHOCHCH2 Vinyl ether 1AC1
1715 CHOCHCHCH3 2-Butenal 1A'Cs
1716 C4H6S Thiophene, 2,3-dihydro- 1AC1
1717 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1718 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1719 CH2CHSCHCH2 Divinyl sulfide   
1720 C2H6N2O Urea, methyl- 1AC1
1721 C3H6O2 1,3-Dioxolane 1AC1
1722 CH3CH2COOH Propanoic Acid 1A'Cs
1723 CH3COOCH3 methyl acetate 1A'Cs
1724 HCOOC2H5 Ethyl formate 1A'Cs
1725 C2H6O2S Dimethyl sulfone 1A1C2v
1726 CH3SSSCH3 dimethyl trisulfide 1AC2
1727 C3H7NO dimethylformamide 1A'Cs
1728 C3H7NO Propanamide 1A'C1
1729 C2H3OC2H5 Ethene, ethoxy- 1AC1
1730 C4H8O Cyclobutanol 1A'C1
1731 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1732 CH3COCH2CH3 2-Butanone 1AC1
1733 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1734 CHOCH2CH2CH3 Butanal 1A'Cs
1735 C4H8S Thiophene, tetrahydro- 1AC1
1736 C3H8O2 1,3-Propanediol 1A1C1
1737 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1738 C3H8O2 Methane, dimethoxy- 1AC2
1739 C3H8O2 Methane, dimethoxy- 1A1C2v
1740 C3H8O2 Propylene glycol 1AC1
1741 C3H8S2 1,3-Propanedithiol 1A1C1
1742 C4H10O 1-Butanol 1A'Cs
1743 C4H10O 1-Propanol, 2-methyl- 1AC1
1744 C4H10O 2-Butanol, (.+/-.)- 1AC1
1745 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1746 C4H10O Ethoxy ethane 1A1C2v
1747 C4H10O Methyl propyl ether 1AC1
1748 C4H10O Propane, 2-methoxy- 1A'Cs
1749 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1750 C2H5SC2H5 Diethyl sulfide 1A1C2v
1751 C4H9SH 1-Butanethiol   
1752 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1753 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1754 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1755 FNO3 Fluorine nitrate 1A'Cs
1756 ClONO2 Chlorine nitrate 1A'Cs
1757 BrONO2 Bromine nitrate 1A'Cs
1758 TiCl4 Titanium tetrachloride 1A1Td
1759 ClO4- perchlorate anion 1A1Td
1760 BF4- tetrafluoroboron anion 1A1Td
1761 ClFO3 Perchloryl fluoride 1A1Cs
1762 SO2F2 Sulfuryl fluoride 1A1C2v
1763 SO2Cl2 Sulfuryl chloride 1A1C2v
1764 F3NO Nitrogen trifluoride oxide 1A1C3v
1765 F3PO Phosphoryl fluoride 1A1C3v
1766 Cl3PO Phosphoryl chloride 1A1C3v
1767 CF4 Carbon tetrafluoride 1A1Td
1768 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1769 SiF4 Silicon tetrafluoride 1A1Td
1770 CF2Cl2 difluorodichloromethane 1A1C2v
1771 TiF4 Titanium tetrafluoride 1A1Td
1772 CFCl3 Trichloromonofluoromethane 1A1C3v
1773 CF3Br Bromotrifluoromethane 1A1C3v
1774 GeF4 Germanium tetrafluoride 1A1Td
1775 CCl4 Carbon tetrachloride 1A1Td
1776 CCl4+ Carbon tetrachloride cation 2B1C2v
1777 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1778 SiCl4 Silane, tetrachloro- 1A1Td
1779 CBrCl2F bromodichlorofluoromethane   
1780 CBrCl3 Methane, bromotrichloro- 1A1C3v
1781 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1782 GeCl4 Germanium Tetrachloride 1A1Td
1783 CBr2ClF dibromochlorofluoromethane   
1784 CBr2Cl2 dibromodichloromethane 1A1C2v
1785 CFBr3 fluorotribromomethane 1A1C3v
1786 CBr3Cl tribromochloromethane 1A1C3v
1787 CBr4 Carbon tetrabromide 1A1Td
1788 SiBr4 Silicon tetrabromide 1A1Td
1789 GeBr4 Germanium tetrabromide   
1790 ClOF3 Chlorine trifluoride oxide 1A'Cs
1791 SF4 Sulfur tetrafluoride 1A1C2v
1792 SeF4 Selenium tetrafluoride   
1793 SCl4 Sulfur tetrachloride   
1794 C2HF3 Trifluoroethylene 1A'Cs
1795 C2HF3+ Trifluoroethylene cation 2A"Cs
1796 CHClCCl2 Trichloroethylene 1A'Cs
1797 HClO4 perchloric acid 1ACs
1798 HSO3F Fluorosulfonic acid 1AC1
1799 CF3OH trifluoromethanol 1A'Cs
1800 CH2ClCCCl 1,3-dichloropropyne   
1801 CHCl2CCH 3,3-dichloropropyne   
1802 CHCl2CHO dichloroacetaldehyde 1AC1
1803 CHCl2CHO dichloroacetaldehyde   
1804 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1805 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1806 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1807 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1808 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1809 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1810 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1811 SiCl3CH3 methyltrichlorosilane 1A1C3v
1812 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1813 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1814 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1815 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1816 CH2FCH2CH2F 1,3-difluoropropane   
1817 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1818 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1819 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1820 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1821 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1822 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1823 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1824 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1825 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1826 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1827 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1828 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1829 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1830 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1831 C2H2N2O Furazan   
1832 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1833 NH3BF3 Amminetrifluoroboron 1A1C3v
1834 C6H2 hexatriyne 1ΣgD∞h
1835 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1836 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1837 C6H4 Benzyne 1A1C2v
1838 C6H5 phenyl 2A1C2v
1839 C6H5- phenyl anion 1A1C2v
1840 C6H6 Prismane   
1841 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1842 C6H6 2,4-Hexadiyne 1A1'D3h
1843 C6H6 Benzene 1A1gD6h
1844 C6H6 Benzvalene 1A1C2v
1845 C6H6 Dewar Benzene   
1846 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1847 C6H6 Trimethylenecycopropane 1A'D3h
1848 C6H7+ benzene, protonated 1A1C2v
1849 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1850 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1851 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1852 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1853 C6H8 1,4-Cyclohexadiene 1AgC2v
1854 C6H8 3-Methylenecyclopentene 1AC1
1855 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1856 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1857 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1858 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1859 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1860 C6H10 1,4-Hexadiene, (E)- 1AC1
1861 C6H10 1,4-Hexadiene, (Z)- 1AC1
1862 C6H10 1,5-Hexadiene 1AgC2
1863 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1864 C6H10 1-Hexyne 1A'Cs
1865 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1866 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1867 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1868 C6H10 2-Hexyne 1A'C1
1869 C6H10 3-Hexyne 1A1C2v
1870 C6H10 cyclohexene 1AC2
1871 C6H10 Cyclopentene, 1-methyl- 1AC1
1872 C6H10 Cyclopentene, 3-methyl- 1AC1
1873 C6H10 Cyclopentene, 4-methyl- 1AC1
1874 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1875 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1876 C6H12 (E)-2-Hexene 1AC1
1877 C6H12 (E)-3-methylpent-2-ene 1AC1
1878 C6H12 (E)-hex-3-ene 1AGCi
1879 C6H12 (Z)-3-methylpent-2-ene 1AC1
1880 C6H12 (Z)-hex-2-ene 1AC1
1881 C6H12 (Z)-hex-3-ene 1AC2
1882 C6H12 2,3-dimethylbut-1-ene 1A'C2
1883 C6H12 Cyclohexane 1A1gChair
1884 C6H12 Cyclohexane 1Atwist boat
1885 C6H12 Cyclopentane, methyl- 1AC1
1886 C6H12 Ethylcyclobutane 1AC1
1887 C6H12 hex-1-ene 1A'Cs
1888 C6H14 Butane, 2,2-dimethyl- 1A'C1
1889 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1890 C6H14 Hexane 1AgC2h
1891 C6H14 Pentane, 2-methyl- 1AC1
1892 C6H14 Pentane, 3-methyl- 1A'Cs
1893 C4N2 2-Butynedinitrile 1ΣgD∞h
1894 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1895 C4H2N2 Fumaronitrile 1AgC2h
1896 C2H2N4 sym-tetrazine 1AgD2h
1897 C3H3N3 1,3,5-Triazine 1A1'D3h
1898 CH3N5 5-Aminotetrazole 1AC1
1899 C4H4N2 1,3-Diazine 1A1C2v
1900 C4H4N2 Pyrazine 1AgD2h
1901 C4H4N2 Pyridazine 1A1C2v
1902 C4H4N2 Succinonitrile 1AgC2h
1903 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1904 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1905 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1906 C5H5N Pyridine 1A1C2v
1907 B3N3H6 borazine 1A1'D3h
1908 C6H6 Fulvene 1A1C2v
1909 C5H6N+ Pyridinium 1A1C2v
1910 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1911 C5H7N (E)-2-Pentenenitrile 1A'Cs
1912 C5H7N (E)-3-Pentenenitrile 1AC1
1913 C5H7N (Z)-2-Pentenenitrile 1AC1
1914 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1915 C5H7N Cyclobutanecarbonitrile 1A'Cs
1916 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1917 C5H9N Butanenitrile, 2-methyl- 1AC1
1918 C5H9N Pentanenitrile 1A'Cs
1919 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1920 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1921 C5H11N Cyclopentanamine 1A'Cs
1922 C5H11N Piperidine 1A'NH equatorial
1923 C5H11N Piperidine 1A'NH axial
1924 C4H12N2 1,2-Butanediamine 1AC1
1925 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1926 Na2CO3 Sodium Carbonate 1A1C2v
1927 C2O4-- oxalate anion 1A1D2d
1928 MgSO4 Magnesium Sulfate 1A1C2v
1929 N2O4 Dinitrogen tetroxide 1AgD2d
1930 C3H2O3 vinylene carbonate   
1931 C2H2O4 Oxalic Acid 1AgC2h
1932 C2H3NO3 Oxamic acid 1A'H out
1933 C2H3NO3 Oxamic acid 1A'H in
1934 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1935 C2H4N2O2 Oxalamide 1AgC2h
1936 C2H4N2S2 Ethanedithioamide 1AGC2h
1937 C2H4CO3 Ethylene carbonate 1A1C2v
1938 C2H4CO3 Ethylene carbonate 1AC2
1939 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1940 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1941 C2H4O4 Formic acid dimer 1AGC2h
1942 C4H5NO 3-Methylisoxazole 1AC1
1943 C4H5NO Isoxazole, 5-methyl- 1AC1
1944 C4H5NS 4-Methylthiazole 1AC1
1945 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1946 C5H6O 2H-Pyran   
1947 C5H6O 2-methylfuran 1A'Cs
1948 C5H6O 3-Methylfuran 1A'Cs
1949 C5H6O Pentadienal   
1950 C5H6S Thiophene, 2-methyl- 1A'Cs
1951 C5H6S Thiophene, 3-methyl- 1A'Cs
1952 C4H6O2 γ–Butyrolactone 1AC1
1953 C4H6O2 2,3-Butanedione 1AgC2h
1954 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1955 C4H6O2 Crotonic Acid 1A'Cs
1956 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1957 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1958 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1959 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1960 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1961 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1962 C4H6OS Vinyl sulfoxide 1A'Cs
1963 CH6N4S Carbonothioic dihydrazide 1AC2
1964 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1965 C2H6N2O2 Dimethylnitroamine 1AC1
1966 C3H6O3 1,3,5-Trioxane 1A1C1
1967 C3H6S3 1,3,5-Trithiane 1A1C3v
1968 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1969 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1970 C4H7NO 2-Pyrrolidinone 1AC1
1971 C4H7NO Ethoxyacetonitrile 1A'Cs
1972 C4H7NO Methacrylamide 1AC1
1973 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1974 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1975 C3H7ONO Propyl nitrite 1A'Cs
1976 C3H7ONO Propyl nitrite 1AC1
1977 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1978 CH3CH(NH2)COOH Alanine 1AC1
1979 CH3NHCH2COOH Sarcosine 1AC1
1980 NH2CH2CH2COOH β–alanine 1AC1
1981 NH2COOC2H5 Urethane 1AC1
1982 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1983 C5H8O Cyclopentanone 1AC2
1984 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1985 C5H8O Methyl cyclopropyl ketone 1A'Cs
1986 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1987 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1988 NH2CONHC2H5 Urea, ethyl- 1AC1
1989 C4H8O2 1,3-Dioxane 1A'Cs
1990 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1991 C4H8O2 1,4-Dioxane 1AgC2h
1992 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1993 C4H8O2 Ethyl acetate 1A'Cs
1994 C4H8OS s-Ethyl thioacetate 1AC1
1995 C3H8O3 1,2,3-Propanetriol 1AC1
1996 C3H8O2S (Methylsulfonyl)ethane 1AC1
1997 C4H9NO Butanamide 1AC1
1998 C4H9NO Propanamide, 2-methyl- 1AC1
1999 C5H10O 2-Butanone, 3-methyl- 1AC1
2000 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2001 C5H10O 2-methylbutyraldehyde 1AC1
2002 C5H10O 3-Pentanone 1A1C2v
2003 C5H10O Cyclopentanol 1AC1
2004 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2005 C5H10O Pentanal 1A'C1
2006 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2007 C5H10S 3-Ethylthio-1-propene 1A'C1
2008 C5H10S Cyclopentanethiol 1AC1
2009 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2010 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2011 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2012 C4H10O2 1,3-Butanediol 1AC1
2013 C4H10O2 1,4-Butanediol 1AgC2h
2014 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2015 C4H10OS Diethyl sulfoxide 1AC1
2016 C4H10S2 1,4-Butanedithiol 1AgC2h
2017 C4H11NO Diethylhydroxylamine 1A'Cs
2018 C5H12O 1-Butanol, 2-methyl- 1AC1
2019 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2020 C5H12O 1-Pentanol 1A'Cs
2021 C5H12O 2-Butanol, 3-methyl- 1AC1
2022 C5H12O 2-Pentanol 1AC1
2023 C5H12O 3-Pentanol 1AC1
2024 C5H12O Butane, 1-methoxy- 1A'Cs
2025 C5H12O Propane, 1-ethoxy- 1A'Cs
2026 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2027 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2028 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2029 C5H12S 1-Pentanethiol 1A'C1
2030 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2031 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2032 C5H12S Butane, 1-(methylthio)- 1A'Cs
2033 C5H12S Ethyl propyl sulfide 1A'Cs
2034 C5H12S Propane, 2-(ethylthio)- 1A'C1
2035 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2036 C4F2 difluorobutadiyne   
2037 ClCOClCO Oxalyl chloride 1AGC2h
2038 CF3CN Acetonitrile, trifluoro- 1A1C3v
2039 B2F4 Diboron tetrafluoride 1A1D2d
2040 B2Cl4 Diboron tetrachloride 1A1D2
2041 C2F4 Tetrafluoroethylene 1AgD2h
2042 C2ClF3 Ethene, chlorotrifluoro-   
2043 CF2CCl2 difluorodichloroethylene 1A1C2v
2044 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2045 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2046 C2Cl4 Tetrachloroethylene 1AgD2h
2047 C2Br4 tetrabromoethene   
2048 CF3OF Trifluoromethylhypofluorite 1A'Cs
2049 SiF5- silicon pentafluoride anion   
2050 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2051 PF5 Phosphorus pentafluoride 1A1'D3h
2052 AsF5 Arsenic pentafluoride 1A1'D3h
2053 PCl5 Phosphorus pentachloride 1A1'C4v
2054 SF5 Sulfur pentafluoride 2A1C4v
2055 SF5+ pentafluoro sulfur cation 1A1'D3h
2056 BrF5 bromine pentafluoride 1A1C4v
2057 ClF5 chlorinepentafluoride 1A1C4v
2058 CF3CHO trifluoroacetaldehyde 1A'Cs
2059 CCl3CHO trichloroacetaldehyde 1A'Cs
2060 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2061 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2062 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2063 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2064 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2065 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2066 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2067 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2068 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2069 CF3COOH trifluoroacetic acid 1A'Cs
2070 C4H3ClO Furan, 2-chloro 1A'Cs
2071 C4H3ClO Furan,3-chloro 1A'Cs
2072 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2073 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2074 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2075 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2076 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2077 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2078 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2079 C5H11Cl Pentane, 1-chloro- 1A'Cs
2080 C4H8O2 Butanoic acid 1AC1
2081 C6H5CH2 benzyl radical 2B1Cs
2082 C7H7 cycloheptatrienyl radical 2A2C2v
2083 C7H7+ cycloheptatrienyl cation 1A1'D7h
2084 C6H5CH3 toluene 1A'Cs
2085 C7H8 Norbornadiene 1A1C2v
2086 C7H12 Norbornane 1A1C2v
2087 C7H14 cycloheptane 1AC2
2088 C7H16 2-methylhexane 1AC1
2089 C7H16 3-methylhexane 1AC1
2090 C7H16 heptane 1A1C2v
2091 CH(CN)3 tricyanomethane   
2092 HN=C=C(CN)2 Dicyanoketenimine   
2093 C6H5NH2 aniline 1A'Cs
2094 C6H13N cyclohexanamine 1AC1
2095 C6H15N triethylamine 1AC3
2096 N2O5 Dinitrogen pentoxide  C2
2097 C4H2O3 Maleic Anhydride 1A1C2v
2098 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2099 C5H4O2 furfural 1A'OCCO cis
2100 C5H4O2 furfural 1A'OCCO trans
2101 C6H5O phenoxy radical 2B1C2v
2102 C5H5NO 2(1H)-Pyridinone 1A'Cs
2103 C5H5NO 2(3H)-Pyridinone 1ACs
2104 C5H5NO 2(5H)-Pyridinone 1A'Cs
2105 C5H5NO 2-Pyridinol 1A'Cs
2106 C5H5NO 3(2H)-Pyridinone 1A'Cs
2107 C5H5NO 3(4H)-Pyridinone 1A'C1
2108 C5H5NO 3(6H)-Pyridinone 1A'Cs
2109 C5H5NO 3-Pyridinol 1A'Cs
2110 C5H5NO 4(1H)-Pryidinone 1A'Cs
2111 C5H5NO 4(3H)-Pryidinone 1A'Cs
2112 C5H5NO 4-Pyridinol 1A'Cs
2113 C6H5OH phenol 1A'Cs
2114 C6H6O 2,4-Cyclohexadienone 1ACs
2115 C6H6O 2,5-Cyclohexadienone 1A1C2v
2116 HO2CCHNH2CH2OH Serine 1AC1
2117 C5H8O2 Acetylacetone 1AC2
2118 C7H10 Norbornene   
2119 C6H10O cyclohexanone 1A'Cs
2120 C6H12O Oxepane   
2121 C3H7OC3H7 di-n-propyl ether 1A1C2v
2122 C3H7OC3H7 di-n-propyl ether 1AC2
2123 F2CCCF2 tetrafluoroallene   
2124 CF3COO- trifluoro acetate anion 1A'Cs
2125 CF3COF trifluoroacetyl fluoride 1A'Cs
2126 PF6 Hexafluorophosphate neutral 2B2C2v
2127 PF6- Hexafluorophosphate ion 1A1GOh
2128 SF6 Sulfur Hexafluoride 1A1GOh
2129 SeF6 Selenium hexafluoride 1A1GOh
2130 SF5Cl sulfur chloropentafluoride 1A1C4v
2131 CF3CHF2 pentafluoroethane 1A'Cs
2132 C6H5F Fluorobenzene 1A1C2v
2133 C6H5Cl chlorobenzene 1A1C2v
2134 C6H5Br bromobenzene 1A1C2v
2135 C8H6 Calicene 1A1C2v
2136 C6H5CCH phenylacetylene 1A1C2v
2137 C8H6 benzocyclobutadiene 1A1C2v
2138 C8H6 Pentalene 1AgC2h
2139 C6H5CHCH2 Styrene 1A'Cs
2140 C8H8 cubane 1A1GOh
2141 C8H8 cyclooctatetraene 1A1D2d
2142 C6H5CH2CH3 Ethylbenzene 1A'Cs
2143 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2144 C8H14 Bicyclo[2.2.2]octane 1A1D3
2145 C8H16 cyclooctane 1A1D4d
2146 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2147 C8H18 Octane 1AGC2h
2148 C6H5CN phenyl cyanide 1A1C2v
2149 C6H12N2 Triethylenediamine 1A1'D3h
2150 C6H12N2 Triethylenediamine 1A1D3
2151 S4N4 Tetrasulfur tetranitride   
2152 S8 Octasulfur 1A1D4d
2153 C6H4O2 parabenzoquinone 1AgD2h
2154 C6H5CHO benzaldehyde 1A'Cs
2155 C6H5OCH3 Anisole 1A'Cs
2156 C5H9NO2 Proline 1AC1
2157 C6H12O2 Methyl pivalate 1AC1
2158 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2159 C4F4 tetrafluorcyclobutadiene 1AGC2h
2160 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2161 CF3CF2Cl pentafluorochloroethane 1A'Cs
2162 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2163 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2164 C2F6 hexafluoroethane 1A1gD3d
2165 C2Cl6 hexachloroethane 1A1gD3d
2166 C6H4F2 orthodifluorobenzene 1A1C2v
2167 C6H4F2 1,4-difluorobenzene 1AgD2h
2168 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2169 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2170 C6H4Cl2 1,4-dichlorobenzene   
2171 C6H5NO nitrosobenzene 1A'Cs
2172 C9H8 Indene 1A'Cs
2173 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2174 C9H12 n-propyl benzene 1A'Cs
2175 C9H20 Nonane 1A1C2v
2176 C(CN)4 tetracyanomethane 1A1Td
2177 C5H4N4 purine 1ACs
2178 C8H7N Indole 1A'Cs
2179 C3H3N3O3 cyanuric acid 1A1'D3h
2180 C6H5COOH benzoic acid 1A'Cs
2181 CH3COC6H5 acetophenone 1A'Cs
2182 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2183 C3F6 hexafluoropropene   
2184 C6H3F3 Benzene trifluoride 123 1A1C2v
2185 C8H18O 1-Octanol   
2186 C10H8 Azulene 1A1C2v
2187 C10H8 naphthalene 1AgD2h
2188 C10H10 bullvalene   
2189 C10H16 adamantane 1A1Td
2190 C6N4 Tetracyanoethylene 1AGD2h
2191 C10H22 Decane 1AGC2h
2192 C4F6 perfluorobutadiene 1AgC2h
2193 C4F6 perfluorobutadiene 1AC2
2194 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2195 C3F8 perfluoropropane 1A1C2v
2196 B12H12-- Dodecahydrododecaborate(2-)   
2197 C12H8 biphenylene 1AgD2h
2198 C12H10 biphenyl 1AD2
2199 C12H10 Heptalene 1AC2
2200 C6H12O6 Inositol 1A1GD3d
2201 C6F6 hexafluorobenzene 1A1GD6h
2202 S2F10 disulphur decafluoride   
2203 C13H10 Fluorene   
2204 C14H10 Anthracene 1AgD2h
2205 C14H14 Bibenzyl 1AC2
2206 C12H10N2 azobenzene 1AGC2h
2207 C6H5COC6H5 benzophenone 1AC2
2208 C16H10 Pyrene 1AgD2h
2209 C19H16 Triphenylmethane 1AC3
2210 C24H12 Coronene 1A1GD6h
2211 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 SiH4+ Silane cation sih4+  
11 SnH4 Stannane snh4  
12 Sb Antimony atom sb  
13 SbH Antimony monohydride sbh  
14 SbH3 Stibine sbh3  
15 Cr Chromium atom cr  
16 Te Tellurium atom te  
17 Te+ Tellurium atom cation te+  
18 TeH Telluryl radical teh  
19 H2Te Hydrogen Telluride h2te  
20 Mn Manganese atom mn  
21 I Iodine atom iodine  
22 I- Iodine atom anion iodine-  
23 I+ Iodine atom cation iodine+  
24 HI Hydrogen iodide hi  
25 HI+ Hydrogen iodide cation hi+  
26 H2I+ Iodonium h2i+  
27 Fe Iron atom fe  
28 Xe Xenon atom xe  
29 XeH+ Xenon, protonated xeh+  
30 Co Cobalt atom cobalt  
31 Ni Nickel atom ni  
32 TiN Titanium mononitride tin  
33 SbN Antimony nitride sbn  
34 TeO Tellurium monoxide teo  
35 Te2 Tellurium diatomic te2  
36 H2ONH3 Water Ammonia Dimer h2onh3  
37 LiI Lithium Iodide lii  
38 NaI Sodium Iodide nai  
39 KI Potassium Iodide ki  
40 ZnF- Zinc monofluoride anion znf-  
41 ZnF+ Zinc monofluoride cation znf+  
42 AlI Aluminum monoiodide ali  
43 SbF Antimony monofluoride sbf  
44 SbCl Antimony monochloride sbcl  
45 IO Iodine monoxide io  
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 ICN Cyanogen iodide icn  
66 INO Nitrosyl iodide ino  
67 I3- triiodide i3-  
68 CH2FI fluoroiodomethane ch2fi  
69 CH2ClI chloroiodomethane ch2cli  
70 CH2BrI bromoiodomethane ch2bri  
71 CH2I2 Diiodomethane ch2i2  
72 CH2CHF+ fluoroethene cation ch2chf+  
73 C2H3I Vinyl iodide c2h3i  
74 CH3SiFH2 fluoromethylsilane ch3sifh2  
75 C2H5I Ethyl iodide c2h5i  
76 XeF2 Xenon difluoride xef2  
77 B(CH3)3 trimethylborane bme3  
78 SiH(CH3)3 trimethylsilane trimsi  
79 C3H7N Azetidine azet  
80 Li2O2 dilithium dioxide li2o2  
81 Na2O2 disodium dioxide na2o2  
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 NH2CONH2+ Urea cation urea+  
88 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
89 CH3COHCH3+ acetone, protonated acetoneh+  
90 Na2F2 Sodium Fluoride Dimer na2f2  
91 AlBr3 Aluminum Bromide albr3  
92 ClO3 Chlorine trioxide clo3  
93 BrO3- Bromate anion bro3-  
94 SbF3 Antimony Trifluoride sbf3  
95 SbCl3 Antimony Trichloride sbcl3  
96 AsBr3 Arsenic tribromide asbr3  
97 NI3 Nitrogen triiodide ni3  
98 PI3 Phosphorus triiodide pi3  
99 IF3 iodone trifluoride if3  
100 CHF2I difluoroiodomethane chf2i  
101 CHFClI fluorochloroiodomethane chfcli  
102 CHCl2I dichloroiodomethane chcl2i  
103 CHI3 Iodoform chi3  
104 C2H2Br2 1,1-dibromoethene c2h2br2  
105 CH2FCHO Fluoroacetaldehyde ch2fcho  
106 CH2CFCH3 2-fluoropropene 2fpro  
107 C3H9O+ trimethyl oxonium cation c3h9o+  
108 C5H7 1,3-pentadienyl radical pdyl  
109 C5H8 Cyclopentene c142290  
110 CH3CCCH2CH3 2-Pentyne 2pentyne  
111 C2H3N3 1H-1,2,4-Triazole c288880  
112 C4H5N 2H-pyrrole pyrrole2  
113 C4H5N 3H-pyrrole pyrrole3  
114 CH2CHCH2CN Allylcyanide ch2chch2cn  
115 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
116 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
117 CH3C(O)OO acetyl peroxy radical ch3coo2  
118 C4H4O+ Furan cation furan+  
119 C4H8O Furan, tetrahydro- thf  
120 C4H10O+ 1-Butanol cation butanol1+  
121 CF3I trifluoroiodomethane cf3i  
122 CCl3I trichloroiodomethane ccl3i  
123 CFClBrI fluorochlorobromoiodomethane cfclbri  
124 CF2I2 difluorodiiodomethane cf2i2  
125 CCl2I2 dichlorodiiodomethane ccl2i2  
126 CBr3I tribromoiododmethane cbr3i  
127 CI4 tetraiodomethane ci4  
128 SiI4 silicon tetraiodide sii4  
129 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
130 CHClCCHCl 1,3-dichloroallene chclcchcl  
131 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
132 NH3BCl3 Amminetrichloroboron nh3bcl3  
133 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
134 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
135 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
136 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
137 C4H9F 1-fluorobutane butaf1  
138 CH3CHFCH2CH3 2-fluorobutane butaf2  
139 XeF4 Xenon tetrafluoride xef4  
140 C6H6 3,4-Dimethylenecyclobutene cb34m  
141 C6H6+ Benzene cation c6h6+  
142 C6H8 1,3-Cyclohexadiene cyhexadiene13  
143 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
144 C6H12 2,3-dimethyl-but-2-ene tmeet  
145 C6H12 3-methylenepentane c760214  
146 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
147 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
148 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
149 C5H5N E-2,4-pentadienenitrile bdcn  
150 Li2CO3 Lithium Carbonate li2co3  
151 C4H4O2 2(5H)-Furanone furanone  
152 C5H10O 2-Pentanone mpk  
153 C5H12S 2-Butanethiol, 2-methyl- c1679090  
154 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
155 C2F4+ Tetrafluoroethylene cation c2f4+  
156 C2FCl3 fluorotrichloroethene c2fcl3  
157 SbCl5 Antimony pentachloride sbcl5  
158 IF5 pentafluoroiodine if5  
159 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
160 C7H8 cycloheptatriene cht  
161 C7H8 Quadricyclane qucy  
162 C6H7N 2-Methylpyridine mp  
163 C6H13N 2-Methylpiperidine pip2m  
164 C6H5SH Benzenethiol phsh  
165 C4H8O2S Sulfolane sulfolane  
166 CH(C2H3)3 trivinyl methane tvm  
167 C6H12O hexanal c6h12o  
168 CF3COCl trifluoroacetyl chloride cf3cocl  
169 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
170 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
171 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
172 CCl3CHCl2 pentachloroethane ccl3chcl2  
173 CH3C6H4CH3 meta-xylene mxylene  
174 CH3C6H4CH3 paraxylene pxylene  
175 C4O4-- squarate dianion c4o4--  
176 C4H4N2O2 Uracil uracil  
177 C6H12O2 Hexanoic acid hexa  
178 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
179 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
180 IF7 Iodine heptafluoride if7  
181 C6H4F2 metadifluorobenzene mdfb  
182 C6H5NO2 Nitrobenzene c6h5no2  
183 C6N4- tetracyanoethylene anion tcne-  
184 Fe(CO)5 Iron pentacarbonyl ipc  
185 Fe(C5H5)2 ferrocene fecp2  
186 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
187 C12H8 Acenaphthylene acenaph  
188 C14H10 Phenanthrene phenanthrene  
189 C18H12 Tetracene tetracene