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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 B1B95 /6-311G*

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
4 D2 Deuterium diatomic 1ΣgD∞h
5 H2 Hydrogen diatomic 1ΣgD∞h
6 H2- hydrogen diatomic anion 2Σu+D∞h
7 H2+ Hydrogen cation 2Σg+D∞h
8 HD Deuterium hydride 1ΣgD∞h
9 He Helium atom 1SKh
10 He Helium atom   
11 He- Helium atom anion 2SKh
12 He+ Helium atom cation 2SKh
13 HeH+ Helium hydride cation 1ΣC∞v
14 He2+ helium diatomic cation 2ΣuD∞h
15 Li Lithium atom 2SKh
16 Li- Lithium atom anion 1SKh
17 Li+ Lithium atom cation 1SKh
18 Na- Sodium atom anion 1SKh
19 K Potassium atom 2SKh
20 K- Potassium atom anion 1SKh
21 K+ Potassium atom cation 1SKh
22 Cu- Copper atom anion 1SKh
23 Cu+ Copper atom cation 1SKh
24 LiH Lithium Hydride 1ΣC∞v
25 LiH- lithium hydride anion 2ΣC∞v
26 LiH+ lithium hydride cation 2ΣC∞v
27 NaH sodium hydride 1ΣC∞v
28 NaH- sodium hydride anion 2ΣC∞v
29 KH Potassium hydride 1ΣC∞v
30 KH+ Potassium hydrogen cation 2ΣC∞v
31 CuH Copper monohydride 1ΣC∞v
32 Be Beryllium atom 1SKh
33 Be- Beryllium atom anion 2PKh
34 Be+ Beryllium atom cation 2SKh
35 Mg Magnesium atom 1SKh
36 Mg- Magnesium atom anion 2PKh
37 Ca Calcium atom 1SKh
38 Ca- Calcium atom anion 2DKh
39 Ca+ Calcium atom cation 2SKh
40 Zn Zinc atom 1SKh
41 BeH beryllium monohydride 2ΣC∞v
42 BeH- berylium monohydride anion 1ΣC∞v
43 BeH+ beryllium monohydride cation 1ΣC∞v
44 MgH magnesium monohydride 2ΣC∞v
45 MgH- magnesium monohydride anion 1ΣC∞v
46 MgH+ magnesium monohydride cation 1ΣC∞v
47 CaH Calcium monohydride 2ΣC∞v
48 CaH+ Calcium monohydride cation 2ΣC∞v
49 TiH Titanium monohydride 4ΦC∞v
50 ZnH Zinc monohydride 2ΣC∞v
51 ZnH+ Zinc, protonated   
52 BeH2 beryllium dihydride 1ΣgD∞h
53 BeH2+ Beryllium dihydride cation 2ΣC∞v
54 BeH2+ Beryllium dihydride cation 2ΣuD∞h
55 BeH2+ Beryllium dihydride cation   
56 MgH2 magnesium dihydride 1ΣgD∞h
57 CaH2 Calcium Hydride 1ΣgD∞h
58 CaH2 Calcium Hydride 1A1C2v
59 ZnH2 Zinc hydride 1ΣgD∞h
60 B Boron atom 2PKh
61 B Boron atom 4PKh
62 B- Boron atom anion 3PKh
63 B+ Boron atom cation 1SKh
64 Al Aluminum atom 2PKh
65 Al- Aluminum atom anion 3PKh
66 Al+ Aluminum atom cation 1SKh
67 Sc Scandium atom 2DKh
68 Sc+ Scandium cation 3DKh
69 Ga Gallium atom 2P 
70 Ga- Gallium atom anion 3POh
71 Ga+ Gallium atom cation 1S 
72 BH Boron monohydride 1ΣC∞v
73 BH Boron monohydride 3ΠC∞v
74 BH- boron monohydride anion 2ΠC∞v
75 BH- boron monohydride anion 4ΣC∞v
76 BH+ boron monohydride cation 2ΣC∞v
77 AlH aluminum monohydride 1ΣC∞v
78 AlH- aluminum monohydride anion 2ΠC∞v
79 AlH+ aluminum monohydride cation 2ΣC∞v
80 ScH Scandium monohydride 1ΣC∞v
81 ScH+ Scandium monohydride cation 2ΣC∞v
82 GaH Gallium monohydride 1ΣC∞v
83 GaH+ Gallium monohydride cation 2ΣC∞v
84 BH2 boron dihydride 2A1C2v
85 BH2- boron dihydride anion 3B1C2v
86 BH2- boron dihydride anion 1A1C2v
87 BH2+ Boron dihydride cation 1ΣgD∞h
88 AlH2 aluminum dihydride 2A1C2v
89 AlH2- aluminum dihydride anion 1A1C2v
90 AlH2+ aluminum dihydride cation 1ΣgD∞h
91 BH3 boron trihydride 1A1'D3h
92 BH3- boron trihydride anion 2A2"D3h
93 BH3+ boron trihydride cation 2E'D3h
94 BH3+ boron trihydride cation 2B2C2v
95 BH3+ boron trihydride cation  C2v
96 AlH3 aluminum trihydride 1A1'D3h
97 AlH3- aluminum trihydride anion 2A2"D3h
98 AlH3- aluminum trihydride anion  C3v
99 AlH3+ aluminum trihydride cation 2ED3h
100 AlH3+ aluminum trihydride cation 2A1C2v
101 ScH3 Scandium trihydride 1A1'D3h
102 ScH3 Scandium trihydride 1A1C3v
103 GaH3 Gallium trihydride 1A1'D3h
104 BH4 borohydride 2B2C2v
105 BH4- borohydride anion 1A1Td
106 C Carbon atom 3P0Kh
107 C Carbon atom 3P1Kh
108 C- Carbon atom anion 4SKh
109 C- Carbon atom anion 2DKh
110 C+ Carbon atom cation 2PKh
111 Si Silicon atom 3PKh
112 Si Silicon atom 1SKh
113 Si- Silicon atom anion 4SKh
114 Si+ Silicon atom cation 2PKh
115 Ti Titanium atom 3FKh
116 Ge Germanium atom 3PKh
117 Ge- Germanium anion 4SKh
118 Ge+ Germanium cation 2PKh
119 CH Methylidyne 2Π1/2C∞v
120 CH Methylidyne 4Σ-C∞v
121 CH- methylidyne anion 3ΣC∞v
122 CH+ Methylidyne cation 1ΣC∞v
123 SiH Silylidyne 2ΠC∞v
124 SiH- silicon monohydride anion 3ΣC∞v
125 SiH+ silicon monohydride cation 1ΣC∞v
126 GeH germylidene 2ΠC∞v
127 GeH+ Germaniun monohyrdide cation 1ΣC∞v
128 CH2 Methylene 3B1C2v
129 CH2 Methylene 3ΣGD∞h
130 CH2 Methylene 1A1C2v
131 CH2- methylene anion 2B1C2v
132 CH2+ methylene cation 2A1C2v
133 CH2+ methylene cation 2ΠD∞h
134 SiH2 silicon dihydride 1A1C2v
135 SiH2 silicon dihydride 3B1C2v
136 SiH2- silicon dihydride anion 2B1C2v
137 SiH2+ silicon dihydride cation 2A1C2v
138 GeH2 germylene 1A1C2v
139 GeH2- germylene anion 2B1C2v
140 CH3 Methyl radical 2A1D3h
141 CH3- methyl anion 1A1C3v
142 CH3+ methyl cation 1A1'D3h
143 SiH3 Silyl radical 2A1C3v
144 SiH3- Silyl anion 1A1C3v
145 SiH3+ Silyl cation 1A1'D3h
146 GeH3 Germyl radical 2A1C3v
147 GeH3+ germyl cation 1A1'D3h
148 CD4 methane-d4 1A1Td
149 CH2D2 methane-d2 1A1C2v
150 CH3D methane-d 1A1C3v
151 CH4 Methane 1A1Td
152 CH4- Methane anion 2A1Td
153 CH4- Methane anion 2A1C3v
154 CH4+ Methane cation 2B1C2v
155 CH4+ Methane cation 2T2Td
156 CH4+ Methane cation 2B2D2d
157 CHD3 methane-d3 1A1C3v
158 SiH2D2 silane-d2   
159 SiH4 Silane 1A1Td
160 GeH4 Germane 1A1Td
161 SiH5+ Silane, protonated   
162 N Nitrogen atom 4SKh
163 N- Nitrogen atom anion 3SKh
164 N+ Nitrogen atom cation 3PKh
165 P Phosphorus atom 4SKh
166 P- Phosphorus atom anion 3PKh
167 P+ Phosphorus atom cation 3PKh
168 V Vanadium atom 4FKh
169 V+ Vanadium atom cation 5DKh
170 As Arsenic atomic 4SKh
171 As- Arsenic anion 3PKh
172 As+ Arsenic cation 3PKh
173 NH Imidogen 3Σ-C∞v
174 NH Imidogen 1Σ+C∞v
175 NH- Imidogen anion 2ΠC∞v
176 NH+ imidogen cation 2ΠC∞v
177 PH phosphorus monohydride 3Σ-C∞v
178 PH phosphorus monohydride 1ΔC∞v
179 PH- phosphorus monohydride anion 2ΠC∞v
180 PH+ phosphorus monohydride cation 2ΠC∞v
181 AsH Arsenic monohydride 3ΣC∞v
182 AsH Arsenic monohydride 1ΣC∞v
183 AsH+ Arsenic monohydride cation 2ΠC∞v
184 ND2 Amidogen-d2 2B1C2v
185 NH2 Amino radical 2B1C2v
186 NH2- amino anion 1A1C2v
187 NH2+ Amino cation 3B1C2v
188 NH2+ Amino cation 1A1C2v
189 PH2 Phosphino radical 2B1C2v
190 PH2- Phosphino anion 1A1C2v
191 PH2+ Phosphino cation 1A1C2v
192 AsH2 Arsenic dihydride 2A1C2v
193 AsH2+ Arsenic dihydride cation 1A1C2v
194 ND3 Ammonia-d3 1A1C3v
195 NH3 Ammonia 1A1C3v
196 NH3- Ammonia anion 2A1C3v
197 NH3+ ammonia cation 2A2"D3h
198 PH3 Phosphine 1A1C3v
199 PH3+ Phosphine cation 2A1C3v
200 AsH3 Arsine 1A1C3v
201 AsH3+ Arsine cation 2A1C3v
202 AsH4+ Arsonium   
203 NH4 Ammonium radical   
204 NH4+ ammonium cation 1A1Td
205 PH4 Phosphoranyl radical   
206 PH4+ phosphonium cation   
207 O Oxygen atom 3SKh
208 O- Oxygen atom anion 2PKh
209 O+ Oxygen atom cation 4SKh
210 S Sulfur atom 3PKh
211 S Sulfur atom   
212 S- Sulfur atom anion 2PKh
213 S+ Sulfur atom cation 4SKh
214 Se Selenium atom 3PKh
215 Se- Selenium atom anion 2PKh
216 Se+ Selenium atom cation 4SKh
217 DO Hydroxyl-d 2ΠC∞v
218 OH Hydroxyl radical 2ΠC∞v
219 OH- hydroxide anion 1ΣC∞v
220 OH+ hydoxyl cation 3ΣC∞v
221 OH+ hydoxyl cation 1ΣC∞v
222 DS Mercapto-d 2ΠC∞v
223 HS Mercapto radical 2ΠC∞v
224 HS- mercapto anion 1ΣC∞v
225 HS+ sulfur monohydride cation 3ΣC∞v
226 CrH Chromium hydride 6ΣC∞v
227 CrH+ Chromium hydride cation 5ΣC∞v
228 HSe Selenium monohydride 2ΠC∞v
229 HSe- selenium monohydride anion 1ΣC∞v
230 HSe+ selenium monohydride cation 3ΣC∞v
231 HSe+ selenium monohydride cation 1ΣC∞v
232 D2O Deuterium oxide 1A1C2v
233 H2O Water 1A1C2v
234 H2O- water anion 2A1C2v
235 H2O- water anion 2A'Cs
236 H2O+ water cation 2B1C2v
237 HDO Water-d1 1A1C2v
238 D2S Hydrogen sulfide-d2 1A1C2v
239 H2S Hydrogen sulfide 1A1C2v
240 H2S- Hydrogen sulfide anion 2A'Cs
241 H2S+ Hydrogen sulfide cation 2B1C2v
242 H2Se Hydrogen selenide 1A1C2v
243 H2Se+ Hydrogen selenide cation 2B1C2v
244 H3O+ hydronium cation 1A1C3v
245 H3S+ Sulfonium cation 1A1C3v
246 H3Se+ Hydrogen Selenide, protonated 1A1C3v
247 F Fluorine atom 2PKh
248 F- Fluorine atom anion 1SKh
249 F+ Fluorine atom cation 3SKh
250 F+ Fluorine atom cation 1DKh
251 Cl Chlorine atom 2PKh
252 Cl- Chlorine atom anion 1SKh
253 Cl+ Chlorine atom cation 3PKh
254 Cl+ Chlorine atom cation 1DKh
255 Br Bromine atom 2PKh
256 Br- Bromine atom anion 1SKh
257 Br+ Bromine atom cation 3PKh
258 I Iodine atom 2PKh
259 DF Hydrofluoric acid-d 1ΣC∞v
260 HF Hydrogen fluoride 1ΣC∞v
261 HF- hydrogen fluoride anion 2ΣC∞v
262 HF+ hydrogen fluoride cation 2ΠC∞v
263 DCl Hydrochloric acid-d 1ΣC∞v
264 HCl Hydrogen chloride 1ΣC∞v
265 HCl- hydrogen chloride anion 2ΣC∞v
266 HCl+ hydrogen chloride cation 2ΠC∞v
267 HBr hydrogen bromide 1ΣC∞v
268 HBr- hydrogen bromide anion 2ΣC∞v
269 HBr+ hydrogen bromide cation 2ΠC∞v
270 HI Hydrogen iodide 1ΣC∞v
271 HI+ Hydrogen iodide cation   
272 H2Cl+ dihydrogen monochloride cation 1A1C2v
273 H2Br+ protonated hydrogen bromide 2A1C2v
274 H2I+ Iodonium   
275 Ne Neon atom 1SKh
276 Ne Neon atom   
277 Ne- Neon atom anion 2SKh
278 Ne+ Neon atom cation 2PKh
279 Ar Argon atom 1SKh
280 Ar- Argon atom anion 2SKh
281 Ar+ Argon atom cation 2PKh
282 Kr Krypton atom 1SKh
283 Kr+ Krypton cation 2PKh
284 HeLi+ Helium Lithium cation   
285 NeH neon hydrogen 2ΣC∞v
286 NeH+ neon hydrogen cation 1ΣC∞v
287 ArH+ Argon hydride cation 1ΣC∞v
288 KrH+ Protonated Krypton 1ΣC∞v
289 H2Ar H2 Ar dimer 1ΣC∞v
290 Li2 Lithium diatomic 1ΣgD∞v
291 Li2- lithium diatomic anion 2ΣuD∞h
292 Li2+ lithium diatomic cation 2ΣgD∞h
293 NaLi lithium sodium 1ΣC∞v
294 NaLi- lithium sodium anion 2ΣC∞v
295 LiK Lithium Potassium 1ΣC∞v
296 Na2 Sodium diatomic 1ΣgD∞h
297 Na2- sodium diatomic anion 2ΣuD∞h
298 NaK Sodium Potassium 1ΣC∞v
299 NaK+ Sodium Potassium diatomic cation 1
300 K2 Potassium diatomic 1ΣgD∞h
301 LiBe Lithium Beryllium 2ΣC∞v
302 LiMg Lithium magnesium 2ΣC∞v
303 NaBe Sodium Beryllium 2ΣC∞v
304 Be2 Beryllium diatomic 1ΣgD∞h
305 Be2 Beryllium diatomic 3ΠgD∞h
306 Be2- Beryllium diatomic anion 2ΠuD∞h
307 Be2+ Beryllium diatomic cation 2ΣuD∞h
308 BeMg Beryllium Magnesium 1ΣC∞v
309 Mg2 Magnesium diatomic 1ΣgD∞h
310 Mg2- magnesium diatomic anion 2ΠUD∞h
311 Mg2+ magnesium diatomic cation 2ΣuD∞h
312 Ca2 Calcium diatomic 1ΣGD∞h
313 LiB Lithium boride 3ΠC∞v
314 LiAl Lithium Aluminum   
315 NaAl Sodium aluminum 1ΣC∞v
316 BeB Beryllium monoboride 2ΠC∞v
317 B2 Boron diatomic 3ΣgD∞h
318 B2 Boron diatomic 1ΣgD∞h
319 B2 Boron diatomic 5ΣuD∞h
320 B2- Boron diatomic anion 4ΣgD∞h
321 B2+ Boron diatomic cation 2ΠD∞h
322 BAl Boron Aluminum 3ΣC∞v
323 Al2 Aluminum diatomic 3ΣgD∞h
324 Al2 Aluminum diatomic 1ΣgD∞h
325 Al2- aluminum diatomic anion 4ΣgD∞h
326 Al2+ aluminum diatomic cation 2ΣgD∞h
327 BGa Boron Gallium 3ΣC∞v
328 AlGa Aluminum Gallium 3ΣC∞v
329 AlGa Aluminum Gallium 1ΣC∞v
330 Ga2 Gallium diatomic 3Piu 
331 HBBH Diborane(2) 3ΣGD∞h
332 LiBH4 Lithium borohydride 1A1C3v
333 B2H4 Diborane(4) D2d 1A1D2d
334 HBHHBH Diborane(4) C2V 1A1C2v
335 B2H6 Diborane 1AgD2h
336 B2H6+ Diborane cation   
337 Al2H6 dialane 1AGD2h
338 Ga2H6 digallane 1AGD2h
339 LiC Lithium Carbide 4ΣC∞v
340 BeC Beryllium Carbide 3Σ-C∞v
341 BeC Beryllium Carbide   
342 CaC Calcium monocarbide   
343 BC boron monocarbide 4Σ-C∞v
344 BC boron monocarbide 2ΠC∞v
345 BC- boron monocarbide anion 3ΠuC∞v
346 BC- boron monocarbide anion 1Σg+C∞v
347 BC+ boron monocarbide cation 3ΣC∞v
348 BC+ boron monocarbide cation 1ΣC∞v
349 AlC Aluminum carbide 4ΣC∞v
350 BSi Boron silicide 4ΣC∞v
351 BSi Boron silicide 2ΣC∞v
352 C2 Carbon diatomic 1Σg+D∞h
353 C2 Carbon diatomic 3ΠuD∞h
354 C2- carbon diatomic anion 2ΣgD∞h
355 C2+ carbon diatomic cation 4ΣgD∞h
356 C2+ carbon diatomic cation 2ΠD∞h
357 SiC silicon monocarbide 3ΣC∞v
358 SiC silicon monocarbide 1ΣC∞v
359 SiC- silicon monocarbide anion 2ΣgC∞v
360 SiC+ silicon monocarbide cation 2ΠC∞v
361 Si2 Silicon diatomic 3ΣgD∞h
362 Si2 Silicon diatomic 1ΣgD∞h
363 Si2- silcon diatomic anion 2ΣgD∞h
364 Si2+ silcon diatomic cation 2ΠD∞h
365 GeC Germanium monocarbide 1ΣC∞v
366 GeC Germanium monocarbide   
367 SiGe Silicon Germanium   
368 Ge2 Germanium diatomic 3ΣgD∞h
369 Ge2 Germanium diatomic 1ΣGD∞h
370 C2H Ethynyl radical 2ΣC∞v
371 C2H- Ethynyl anion 1ΣC∞v
372 C2H+ Ethynyl cation 3ΠC∞v
373 C2H+ Ethynyl cation 1ΣC∞v
374 ZnCH2 Zinc methylene 3B1C2v
375 ZnCH2 Zinc methylene 1A1C2v
376 ZnCH2 Zinc methylene 1A'Cs
377 C2H2 Acetylene 1ΣgD∞h
378 C2H2+ acetylene cation 2ΠuD∞h
379 C2H2+ acetylene cation   
380 CCH2 vinylidene 1A1C2v
381 CCH2 vinylidene 3B2C2v
382 H2CC- vinylidene anion   
383 HCCH- acetylene anion   
384 HCCH- acetylene anion   
385 Si2H2 disilyne   
386 Si2H2 disilyne   
387 Si2H2 disilyne   
388 Si2H2 disilyne   
389 CH3Li methyl lithium 1A1C3v
390 ZnCH3 Zinc monomethyl 2A1C3v
391 CH2BH methyleneborane 1A1C2v
392 C2H3 vinyl 2A'Cs
393 C2H3- vinyl anion 1A'Cs
394 C2H3+ vinyl cation 1A1C2V bridging H
395 C2H3+ vinyl cation 1A1C2V HCCH2
396 C2H4 Ethylene 1AgD2h
397 C2H4- Ethylene anion 2B2gD2h
398 C2H4- Ethylene anion 2AgC2h
399 C2H4+ Ethylene cation 2B3uD2h
400 C2H4+ Ethylene cation 2B3D2
401 CH3CH methylmethylene 3A"Cs
402 CH2SiH2 silaethylene 1A1C2v
403 Si2H4 Disilene   
404 Si2H4 Disilene   
405 Si2H4 Disilene   
406 CH3BH2 methylborane 1A'Cs
407 C2H5 Ethyl radical 2A'Cs
408 C2H5- Ethyl anion 1A'Cs
409 C2H5+ Ethyl cation 1A1C2v
410 C2H6 Ethane 1A1gD3d
411 C2H6 Ethane 1A1'D3h
412 C2H6+ ethane cation 2BgC2h
413 C2H6+ ethane cation 2AgCi
414 CH3SiH3 methyl silane 1A1C3
415 Si2H6 disilane 1EuD3d
416 GeH3CH3 methyl germane 1A1C3v
417 C2H7+ Ethane, protonated 1AC2
418 LiN Lithium Nitride 3ΣC∞v
419 LiN+ Lithium Nitride cation 4ΣC∞v
420 LiP Lithium monophosphide   
421 LiP Lithium monophosphide   
422 BeN Beryllium mononitride 4ΣC∞v
423 BeN Beryllium mononitride 2ΠC∞v
424 BeN- Beryllium mononitride anion 1ΣC∞v
425 BeN+ Beryllium mononitride cation 3ΣC∞v
426 BeN+ Beryllium mononitride cation 1ΣC∞v
427 MgN Magnesium Nitride   
428 MgN Magnesium Nitride   
429 BN- boron nitride anion 2ΣC∞v
430 AlN- aluminum mononitride anion 2ΣC∞v
431 AlN+ aluminum mononitride cation 2ΠC∞v
432 BP Boron monophosphide 3ΠC∞v
433 BP Boron monophosphide 1ΣC∞v
434 AlP Aluminum monophosphide 3ΣC∞v
435 AlP Aluminum monophosphide 3ΠC∞v
436 AlP Aluminum monophosphide 1ΣC∞v
437 GaN Gallium mononitride 3ΠC∞v
438 GaN Gallium mononitride 1ΣC∞v
439 GaP Gallium monophosphide 3ΣC∞v
440 GaP Gallium monophosphide 1ΣC∞v
441 GaAs Gallium arsenide 3Π 
442 GaAs Gallium arsenide 1Σ 
443 BN boron nitride 3ΠC∞v
444 BN boron nitride 1ΣC∞v
445 BN+ boron nitride cation 2ΠC∞v
446 AlN Aluminum nitride 3ΠiC∞v
447 AlN Aluminum nitride 1ΣC∞v
448 CN Cyano radical 2ΣC∞v
449 CN- cyanide anion 1ΣC∞v
450 CN+ Cyano cation 1ΣC∞v
451 CP Carbon monophosphide 2ΣC∞v
452 CP- carbon monophosphide anion 1ΣC∞v
453 CP+ carbon monophosphide cation 3ΣC∞v
454 CP+ carbon monophosphide cation 1ΣC∞v
455 SiN Silicon nitride 2ΣC∞v
456 SiN- silicon mononitride anion 1ΣC∞v
457 SiN+ silicon mononitride cation 3ΠC∞v
458 SiP Silicon monophosphide 2ΠC∞v
459 SiP- Silicon monophosphide anion 1ΣC∞v
460 SiP+ Silicon monophosphide cation 3ΣC∞v
461 SiP+ Silicon monophosphide cation 1ΣC∞v
462 N2 Nitrogen diatomic 1ΣgD∞h
463 N2 Nitrogen diatomic   
464 N2- nitrogen diatomic anion 2ΠgD∞h
465 N2+ diatomic nitrogen cation 2ΣgD∞h
466 PN Phosphorus mononitride 1ΣC∞v
467 PN- phosphorus nitride anion 2ΠC∞v
468 PN+ phosphorus nitride cation 2ΠC∞v
469 P2 Phosphorus diatomic 1ΣgD∞h
470 P2- phosphorus diatomic anion 2ΠgD∞h
471 P2+ phosphorus diatomic cation 2ΠUD∞h
472 AsN Arsenic mononitride 1ΣC∞v
473 AsP Arsenic monophosphide 1ΣC∞v
474 As2 Arsenic diatomic 1ΣgD∞h
475 HNB hydrogen nitrogen boron 2ΣC∞v
476 HNC hydrogen isocyanide 1ΣC∞v
477 HCN Hydrogen cyanide 1ΣC∞v
478 HCN- Hydrogen cyanide anion 2A'Cs
479 HCN+ hydrogen cyanide cation 2ΠC∞v
480 HNC+ hydrogen isocyanide cation   
481 HCP Phosphaethyne 1ΣC∞v
482 HCP+ Phosphaethyne cation   
483 NNH Dinitrogen monohydride 2A'Cs
484 NNH+ Dinitrogen monohydride cation 1ΣC∞v
485 HPO Hydrogen phosphorus oxide 1A'Cs
486 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
487 LiNH2 lithium amide   
488 HBNH Boranimine 1ΣC∞v
489 CNH2 Aminomethylidyne radical 2B2C2v
490 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
491 H2CN Dihydrogen cyanide radical 2B2C2v
492 H2CN+ hydrocyanonium cation 1A1C2v
493 HCNH methyleneazane 2A'CS cis
494 HCNH methyleneazane 2A'CS trans
495 HCNH+ N-protonated HCN 1ΣC∞v
496 H2NN Isodiazene   
497 N2H2 (E)-diazene 1AgC2h
498 N2H2 (Z)-Diazene 1A1C2v
499 N2H2+ trans-diazene cation 2AGC2h
500 CH2NH Methanimine 1A'Cs
501 CH2NH+ Methanimine cation   
502 CHNH2 aminomethylene   
503 CHNH2+ Aminocarbene cation   
504 CH2PH Phosphaethene 1A'Cs
505 BH2NH2 Boranamine   
506 CH2NH2+ methyleneamine cation 1A1C2v
507 N2H4 Hydrazine 1AC2
508 N2H4+ hydrazine cation 2AGC2h
509 P2H4 Diphosphine 1AC2
510 CH3NH2 methyl amine 1A'Cs
511 CH3NH2+ methyl amine cation 2A'Cs
512 CH3PH2 Methyl phosphine 1A'Cs
513 SiH3NH2 Silane, amino   
514 N2H5+ protonated hydrazine 1A'Cs
515 BH3PH3 borane phosphine   
516 BH3NH3 borane ammonia 1A1C3v
517 CH3NH3 methyl ammonium radical 2A1C3v
518 CH3NH3+ protonated methylamine 1A1C3v
519 CH3PH3+ methyl phosphine, protonated 1A1C3v
520 NH3NH3 Ammonia Dimer 1AgC2h
521 NH3NH3 Ammonia Dimer 1A'Cs
522 N2H7+ ammonia ammonium dimer   
523 LiO lithium oxide 2ΣC∞v
524 LiO- lithium oxide anion 1ΣC∞v
525 LiO- lithium oxide anion 3ΣC∞v
526 LiO+ lithium oxide cation 1ΣC∞v
527 LiS Lithium monosulfide 2ΠC∞v
528 LiS+ Lithium sulfide cation 3ΣC∞v
529 NaO sodium monoxide 2ΣC∞v
530 NaO- sodium oxide anion 1ΣC∞v
531 KO Potassium monoxide 2ΣC∞v
532 NaS Sodium sulfide 2ΠC∞v
533 CuO Copper Monoxide 2ΠC∞v
534 LiSe Lithium monoselenide   
535 BeO beryllium oxide 1ΣC∞v
536 BeO- Beryllium monoxide anion 2ΣC∞v
537 BeO+ Beryllium monoxide cation 2ΠC∞v
538 BeS beryllium sulfide 1ΣC∞v
539 MgO magnesium oxide 1Σ+C∞v
540 MgO- magnesium oxide anion 2ΣC∞v
541 MgO+ magnesium oxide cation 2ΠC∞v
542 CaO Calcium monoxide 1ΣC∞v
543 MgS magnesium sulfide 1ΣC∞v
544 MgS- magnesium sulfide anion 2ΣC∞v
545 MgS+ magnesium sulfide cation 2ΠC∞v
546 CaS Calcium sulfide 1ΣC∞v
547 ZnO zinc monoxide 1ΣC∞v
548 ZnS Zinc sulfide 1Σ+C∞v
549 BeS- Beryllium monosulfide anion 2ΣC∞v
550 BeS+ Beryllium monosulfide cation 2ΠC∞v
551 BO boron monoxide 2ΣC∞v
552 BO- boron monoxide anion 1ΣC∞v
553 AlO Aluminum monoxide 2ΣC∞v
554 AlO- Aluminum monoxide anion 1ΣC∞v
555 AlO+ aluminum monoxide cation 1ΣC∞v
556 BS boron sulfide 2ΣC∞v
557 BS- boron monosulfide anion 1ΣC∞v
558 BS+ boron monosulfide cation 1ΣC∞v
559 AlS Aluminum sulfide 2ΣC∞v
560 AlS- aluminum monosulfide anion 1ΣC∞v
561 AlS+ aluminum monosulfide cation 1ΣC∞v
562 ScO Scandium monoxide 2ΣC∞v
563 GaO Gallium monoxide 2ΣC∞v
564 GaS Gallium monosulfide   
565 BO+ boron monoxide cation 1ΣC∞v
566 CO Carbon monoxide 1ΣC∞v
567 CO Carbon monoxide 3ΠC∞v
568 CO- carbon monoxide anion 2ΠC∞v
569 CO+ carbon monoxide cation 2ΣC∞v
570 CS carbon monosulfide 1ΣC∞v
571 CS- carbon monosulfide anion 2ΠC∞v
572 CS+ carbon monosulfide cation 2ΣC∞v
573 SiO Silicon monoxide 1ΣC∞v
574 SiO- silicon monoxide anion 2ΠC∞v
575 SiO+ silicon monoxide cation 2ΣC∞v
576 SiS silicon monosulfide 1ΣC∞v
577 SiS- silicon monosulfide anion 2ΠC∞v
578 SiS+ silicon monosulfide cation 2ΣC∞v
579 TiO Titanium monoxide 3ΔC∞v
580 CSe Carbon monoselenide 1ΣC∞v
581 CSe- Carbon monoselenide anion 2ΠC∞v
582 CSe+ Carbon monoselenide cation 2ΣC∞v
583 GeO Germanium monoxide 1ΣC∞v
584 GeO+ Germanium monoxide cation 2ΣC∞v
585 GeS Germanium monosulfide 1ΣC∞v
586 SiSe Silicon Monoselenide   
587 SiSe+ Silicon Monoselenide cation   
588 GeSe Germanium monoselenide   
589 NO Nitric oxide 2ΠC∞v
590 NO- nitric oxide anion 3ΣC∞v
591 NO- nitric oxide anion 1ΔC∞v
592 NO+ nitric oxide cation 1ΣC∞v
593 NS Mononitrogen monosulfide 2ΠC∞v
594 NS- nitrogen sulfide anion 3ΣC∞v
595 NS- nitrogen sulfide anion 1ΣC∞v
596 NS+ nitrogen sulfide cation 1ΣC∞v
597 PO Phosphorus monoxide 2ΠC∞v
598 PO- phosphorus monoxide anion 3ΣC∞v
599 PO+ phosphorus monoxide cation 1ΣC∞v
600 PS phosphorus sulfide 2ΣC∞v
601 PS- phosphorus monosulfide anion 3ΣC∞v
602 PS- phosphorus monosulfide anion 1ΣC∞v
603 PS+ phosphorus monosulfide cation 1ΣC∞v
604 VO Vanadium monoxide 4Σ- 
605 AsO Arsenic monoxide 2ΠC∞v
606 NSe Nitrogen monoselenide 2ΠC∞v
607 AsS Arsenic monosulfide 2ΠC∞v
608 PSe Phosphorus monoselenide 2ΠC∞v
609 AsSe Arsenic monoselenide 2ΠC∞v
610 O2 Oxygen diatomic 3ΣgD∞h
611 O2 Oxygen diatomic 1ΔgD∞h
612 O2- oxygen diatomic anion 2ΠD∞h
613 O2-- dioxygen dianion   
614 O2+ diatomic oxygen cation 2ΠgD∞h
615 SO Sulfur monoxide 3ΣC∞v
616 SO Sulfur monoxide 1ΣC∞v
617 SO- sulfur monoxide anion 2ΠC∞v
618 SO+ sulfur monoxide cation 2ΠC∞v
619 S2 Sulfur diatomic 3ΣgD∞h
620 S2 Sulfur diatomic 1ΣD∞h
621 S2- sulfur diatomic anion 2ΠD∞h
622 S2+ sulfur diatomic cation 2ΠD∞h
623 SeO Selenium monoxide 3ΣC∞v
624 SeO Selenium monoxide 1?C∞v
625 SeO- selenium monoxide anion 2ΠC∞v
626 SeO+ selenium monoxide cation 2ΠC∞v
627 SeS Selenium monosulfide 3ΣC∞v
628 SeS- selenium monosulfide anion 2ΠC∞v
629 SeS+ selenium monosulfide cation 2ΠC∞v
630 Se2 Selenium diatomic 3ΣgD∞h
631 Se2 Selenium diatomic 1Σg+D∞h
632 Se2- selenium diatomic anion 2ΠD∞h
633 Se2+ selenium diatomic cation 2ΠgD∞h
634 LiOH lithium hydroxide 1ΣC∞v
635 NaOH sodium hydroxide 1ΣC∞v
636 KOH Potassium hydroxide 1ΣC∞v
637 BeOH beryllium monohydroxide 2A'Cs
638 BeOH beryllium monohydroxide 2ΣC∞v
639 MgOH magnesium hydroxide 2A'Cs
640 HBO Boron hydride oxide 1ΣC∞v
641 HBS hydrogen boron sulfide 1ΣC∞v
642 COH Hydroxymethylidyne   
643 COH+ Carbon Monoxide, protonated 1ΣC∞v
644 HCO Formyl radical 2A'Cs
645 HCO- formyl anion 1A'Cs
646 HCO+ Formyl cation 1ΣC∞v
647 HCS Thioformyl radical 2A'Cs
648 HCS- Thioformyl anion 1A'Cs
649 HCS+ Thioformyl cation 1ΣC∞v
650 HNO Nitrosyl hydride 1A'Cs
651 HNO- Nitrosyl hydride anion 2A"Cs
652 HNO+ Nitrosyl hydride cation 2A'Cs
653 NOH Hydroxyimidogen 3A"Cs
654 NOH+ O-protonated nitric oxide 2A'Cs
655 HNS Sulfur imide 1A'Cs
656 HNS- Sulfur imide anion 2ACs
657 HO2 Hydroperoxy radical 2A"Cs
658 HO2- Hydroperoxy anion 1A'Cs
659 HO2+ Hydroperoxy cation 3A"Cs
660 HO2+ Hydroperoxy cation 1A'Cs
661 HSO+ Sulfur Monoxide, S-protonated   
662 SOH Sulfur Hydroxide   
663 SOH+ Sulfur Monoxide, protonated   
664 HS2 Thiosulfeno radical 2A"Cs
665 H2CO Formaldehyde 1A1C2v
666 H2CO- formaldehyde anion 2A'Cs
667 H2CO- formaldehyde anion   
668 H2CO+ formaldehyde cation 2B2C2v
669 HOCH hydroxycarbene 1A'CS trans
670 HOCH hydroxycarbene 1A'CS cis
671 H2CS Thioformaldehyde 1A1C2v
672 H2CS- thioformaldehyde anion   
673 H2CS- thioformaldehyde anion   
674 H2CS+ thioformaldehyde cation 2B2C2v
675 H2CSe Selenoformaldehyde   
676 H2NO nitroxide 2B1C2v
677 H2NO nitroxide 2A'Cs
678 H2O2 Hydrogen peroxide 1AC2
679 H2O2 Hydrogen peroxide 1AgC2h
680 H2O2+ Hydrogen peroxide cation 2BgC2h
681 H2O2+ Hydrogen peroxide cation 2A1C2v
682 H2OO water oxide   
683 HOSH hydrogen thioperoxide   
684 H2S2 Disulfane 1AC2
685 H2S2+ hydrogen disulfide cation 2BgC2h
686 H2Se2 hydrogen diselenide   
687 CH2OH Hydroxymethyl radical 2AC1
688 CH2OH+ hydroxymethyl cation 1A'Cs
689 CH3O Methoxy radical 2A'C1
690 CH3O- methoxy anion 1A1C3v
691 CH3O+ Methoxy cation 3A1C3v
692 CH3S thiomethoxy 2A'C3v
693 H2CSH+ Thioformaldehyde, protonated 1A'Cs
694 NH2OH hydroxylamine 1A'Cs
695 NH2OH+ Hydroxylamine cation   
696 NH3O Ammonia Oxide 1A1C3v
697 H2POH Phosphinous acid 1A1'CS trans
698 H2POH Phosphinous acid 1A1'CS cis
699 H3PO Phosphine oxide 1A1C3v
700 NH2SH Thiohydroxylamine   
701 NH2SH Thiohydroxylamine   
702 NH3S sulfidoazane   
703 H3O2+ hydrogen peroxide, protonated 1A'Cs
704 CH3OH Methyl alcohol 1A'Cs
705 CH3OH- Methyl alcohol anion 2A'Cs
706 CH3OH- Methyl alcohol anion 2A'CS eclipsed
707 CH3OH+ Methyl alcohol cation 2A"Cs
708 CH3OH+ Methyl alcohol cation 2AC1
709 CH3SH Methanethiol 1A'Cs
710 CH3SH+ Methanethiol cation 2A"Cs
711 SiH3OH silanol   
712 CH3SeH Methane selenol 1A'Cs
713 NH2OH2+ protonated hydroxylamine   
714 NH3OH+ N-protonated hydroxylamine   
715 H2OH2O water dimer 1A'Cs
716 CH3OH2+ Methanol, protonated 1A'Cs
717 CH3SH2+ protonated methylsulfide 1A'Cs
718 H5O2+ Dihydroxonium ion 1AC2
719 LiF lithium fluoride 1ΣC∞v
720 LiCl lithium chloride 1ΣC∞v
721 LiCl- lithium chloride anion 2ΣC∞v
722 LiCl+ lithium chloride cation 2ΠC∞v
723 NaF sodium fluoride 1ΣC∞v
724 NaF- sodium fluoride anion 2ΣC∞v
725 NaF+ sodium fluoride cation 2ΣC∞v
726 NaCl Sodium Chloride 1ΣC∞v
727 NaCl- sodium chloride anion 2ΣC∞v
728 CuF Copper monofluoride 1ΣC∞v
729 LiBr Lithium Bromide 1ΣC∞v
730 LiBr- lithium bromide anion 2ΣC∞v
731 LiBr+ lithium bromide cation 2ΠC∞v
732 CuCl Copper monochloride 1ΣC∞v
733 NaBr Sodium Bromide 1ΣC∞v
734 LiI Lithium Iodide   
735 NaI Sodium Iodide   
736 LiF- lithium fluoride anion 2ΣC∞v
737 LiF+ lithium fluoride cation 2ΠC∞v
738 BeF Beryllium monofluoride 2ΣC∞v
739 BeF- Beryllium monofluoride anion 1ΣC∞v
740 BeF+ Beryllium monofluoride cation 1ΣC∞v
741 BeCl beryllium monochloride 2ΣC∞v
742 MgF Magnesium monofluoride 2ΣC∞v
743 MgF- magnesium fluoride anion 1ΣC∞v
744 MgF+ magnesium fluoride cation 1ΣC∞v
745 CaF Calcium monofluoride 2ΣC∞v
746 MgCl magnesium monochloride 2ΣC∞v
747 MgCl- magnesium monochloride anion 1ΣC∞v
748 CaCl calcium monochloride 2ΣC∞v
749 TiCl Titanium Monochloride 4ΣC∞v
750 ZnF Zinc monofluoride 2ΣC∞v
751 ZnCl Zinc monochloride 2ΣC∞v
752 CaBr Calcium monobromide   
753 BeCl- beryllium monochloride anion 1ΣC∞v
754 BeCl+ beryllium monochloride cation 1ΣC∞v
755 BF Boron monofluoride 1ΣC∞v
756 BF- Boron monofluoride anion 2ΠC∞v
757 BF+ Boron monofluoride cation 2ΣC∞v
758 AlF Aluminum monofluoride 1Σ+C∞v
759 AlF- Aluminum monofluoride anion 2ΠC∞v
760 AlF+ Aluminum monofluoride cation 2ΣC∞v
761 BCl boron monochloride 1ΣC∞v
762 BCl- boron monochloride anion 2ΠC∞v
763 BCl+ boron monochloride cation 2ΣC∞v
764 AlCl Aluminum monochloride 1ΣC∞v
765 AlCl- aluminum monochloride anion 2ΠC∞v
766 AlCl+ aluminum monochloride cation 2ΣC∞v
767 ScF Scandium monofluoride 1ΣC∞v
768 BBr Boron monobromide 1ΣC∞v
769 GaF Gallium monofluoride 1ΣC∞v
770 GaF+ Gallium monofluoride cation 2ΣC∞v
771 AlBr Aluminum monobromide   
772 GaCl Gallium monochloride 1ΣGC∞v
773 GaCl+ Gallium monochloride cation 2ΣC∞v
774 GaBr Gallium monobromide   
775 CF Fluoromethylidyne 2ΠC∞v
776 CF- carbon monofluoride anion 3ΣC∞v
777 CF- carbon monofluoride anion 1ΣC∞v
778 CF+ carbon monofluoride cation 1ΣC∞v
779 CCl carbon monochloride 2ΠC∞v
780 CCl- carbon monochloride anion 3ΣC∞v
781 CCl+ carbon monochloride cation 1ΣC∞v
782 SiF silicon monofluoride 2ΠC∞v
783 SiF- silicon monofluoride anion 3ΣC∞v
784 SiF+ silicon monofluoride cation 1ΣC∞v
785 SiCl Clorosilylidyne 2ΠC∞v
786 SiCl- silicon monochloride anion 3ΣC∞v
787 SiCl+ silicon monochloride cation 1ΣC∞v
788 CBr Carbon monobromide 2ΠC∞v
789 GeF Germanium monofluoride 2ΠC∞v
790 GeF+ Germanium monofluoride cation 1ΣC∞v
791 GeCl Germanium monochloride 2ΠC∞v
792 GeCl+ Germanium monochloride cation   
793 SiBr Silicon monobromide 2ΠC∞v
794 SiBr+ Silicon monobromide cation   
795 NF nitrogen fluoride 3ΣC∞v
796 NF nitrogen fluoride 1ΣC∞v
797 NF- nitrogen monofluorine anion 2ΠC∞v
798 NF+ nitrogen monofluoirde cation 2ΠC∞v
799 NCl nitrogen monochloride 3ΣC∞v
800 NCl nitrogen monochloride 1ΣC∞v
801 NCl- nitrogen monochloride anion 2ΠC∞v
802 NCl+ nitrogen monochloride cation 2ΠC∞v
803 PF phosphorus monofluoride 3ΣC∞v
804 PF phosphorus monofluoride 1ΔC∞v
805 PF- phosphorus monofluoride anion 2ΠC∞v
806 PF+ phosphorus monofluoride cation 2ΠC∞v
807 PCl phosphorus chloride 3ΣC∞v
808 PCl phosphorus chloride 1ΣC∞v
809 PCl- phosphorus monochloride anion 2ΠC∞v
810 PCl+ phosphorus monochloride cation 2ΠC∞v
811 AsF Arsenic monofluoride 3ΣC∞v
812 AsF Arsenic monofluoride 1ΔC∞v
813 NBr nitrogen monobromide 3Σ-C∞v
814 AsCl Arsenic monochloride 3ΣC∞v
815 PBr Phosphorus monobromide   
816 FO Oxygen monofluoride 2ΠC∞v
817 FO- flourine oxide anion 1ΣC∞v
818 FO+ fluorine monoxide cation 3ΣC∞v
819 ClO Monochlorine monoxide 2ΠC∞v
820 ClO- chlorine monoxide anion 1ΣC∞v
821 ClO+ chlorine monoxide cation 3ΣC∞v
822 ClO+ chlorine monoxide cation 1ΣC∞v
823 SF Monosulfur monofluoride 2ΠC∞v
824 SF- sulfur monofluoride anion 1ΣC∞v
825 SF+ sulfur monofluoride cation 3ΣC∞v
826 SF+ sulfur monofluoride cation 1ΣC∞v
827 SCl sulfur monochloride 2ΠC∞v
828 SCl- sulfur monochloride anion 1ΣC∞v
829 SCl+ sulfur monochloride cation 3ΣgC∞v
830 SCl+ sulfur monochloride cation 1ΣC∞v
831 BrO Bromine monoxide 2ΠC∞v
832 BrO- Bromine monoxide anion 1ΣC∞v
833 BrO+ Bromine monoxide cation   
834 SeF Selenium monofluoride 2ΠC∞v
835 SBr Sulfur monobromide radical   
836 SBr+ Sulfur monobromide cation   
837 SeCl Selenium monochloride 2ΠC∞v
838 SeBr Selenium monobromide   
839 BrCl Bromine monochloride 1ΣC∞v
840 F2 Fluorine diatomic 1ΣgD∞h
841 F2- flourine diatomic anion 2ΣuD∞h
842 F2+ flourine diatomic cation 2ΠgD∞h
843 ClF Chlorine monofluoride 1Σ+C∞v
844 ClF- clorine monofluoride anion 2ΣC∞v
845 ClF+ clorine monofluoride cation 2ΠC∞v
846 Cl2 Chlorine diatomic 1ΣgD∞h
847 Cl2- chlorine diatomic anion 2ΣuD∞h
848 Cl2+ chlorine diatomic cation 2ΠgD∞h
849 BrF Bromine monofluoride 1ΣC∞v
850 BrF- bromine fluoride anion 2ΣC∞v
851 BrF+ bromine fluoride cation 2ΠC∞v
852 BrCl- bromine chloride anion 2ΣC∞v
853 BrCl+ bromine chloride cation 2ΠC∞v
854 IF Iodine monofluoride 1ΣC∞v
855 Br2 Bromine diatomic 1ΣgD∞h
856 Br2- bromine diatomic anion 2ΣuD∞h
857 Br2+ bromine diatomic cation 2ΠgD∞h
858 ICl Iodine monochloride 1ΣC∞v
859 IBr Iodine monobromide 1ΣC∞v
860 I2 Iodine diatomic 1ΣgD∞h
861 I2+ Iodine diatomic cation 2ΠgD∞v
862 HCF Fluoromethylene 1A'Cs
863 HCF Fluoromethylene 3A"Cs
864 HCCl Chloromethylene 1A'Cs
865 HCCl Chloromethylene 3A"Cs
866 HSiF fluorosilylene   
867 HSiCl Chlorosilylene   
868 HSiBr monobromosilylene   
869 CHBr bromomethylene 1A'Cs
870 CHBr bromomethylene 3A"Cs
871 HOF Hypofluorous acid 1A'Cs
872 DOCl Hypochlorous acid-d 1A'Cs
873 HOCl hypochlorous acid 1A'Cs
874 HOCl+ hypochlorous acid cation   
875 HOBr Hypobromous acid 1A'Cs
876 HOBr+ Hypobromous acid cation 2A"Cs
877 F2H+ Fluorine, protonated 1A'Cs
878 FHF- Hydrogen difluoride anion 1ΣgD∞h
879 ClFH+ Chlorine fluoride, F-protonated   
880 FClH+ Chlorine fluoride, Cl-protonated   
881 Cl2H+ Chlorine, protonated 1A'Cs
882 CH2Br bromomethyl radical 2A'Cs
883 CH2Br bromomethyl radical   
884 CH2F fluoromethyl radical 2ACs
885 CH2F+ fluoromethyl cation   
886 CH2Cl+ chloromethyl cation   
887 CH2Cl chloromethyl radical 2A'Cs
888 CH2Cl chloromethyl radical 2B1C2v
889 NH2F monofluoroamine 1A'Cs
890 NH2Cl chloramine 1A'Cs
891 CH3F+ methyl fluoride cation   
892 CD3F methylfluoride-d3 1A1C3v
893 CH3F Methyl fluoride 1A1C3v
894 CD3Cl methyl chloride d3 1A1C3v
895 CH3Cl Methyl chloride 1A1C3v
896 CH3Cl+ Methyl chloride cation   
897 SiH3F monofluorosilane 1A1C3v
898 SiH3Cl chlorosilane 1A1C1
899 CH3Br methyl bromide 1A1C3v
900 GeH3F monofluorogermane   
901 GeH3Cl monochlorogermane   
902 SiH3Br bromosilane 1A1C3v
903 CH3I methyl iodide 1A1C3v
904 NH3Cl+ protonated monochloroammonia   
905 CH3ClH+ methyl chloride, protonated   
906 NH4Cl Ammonium chloride   
907 LiNe+ Lithium Neon cation   
908 Ne2 Neon diatomic 1ΣgD∞h
909 Ne2+ Neon diatomic cation 2ΣuD∞h
910 Ar2 Argon diatomic 1SgD∞h
911 Ar2+ Argon diatomic cation 2ΣuD∞h
912 Li3 Lithium trimer 2B2C2v
913 Li3+ Lithium trimer cation 1A1'D3h
914 C3 carbon trimer 1ΣgD∞h
915 C3 carbon trimer 1A1C2v
916 C3+ carbon trimer cation 2ΣuD∞h
917 SiC2 Silicon dicarbide   
918 C3H3 cyclopropenyl radical 2A'Cs
919 C3H3 Propargyl radical 2B1Cs
920 C3H3- Propargyl anion 1A'Cs
921 C3H3+ cyclopropenyl cation 1A1D3h
922 C3H3+ Propargyl cation 1A1C2v
923 C3H4 cyclopropene 1A1C2v
924 CH2CCH2 allene 1A1D2d
925 CH3CCH propyne 1A'C3v
926 C3H5 Allyl radical 2A2C2v
927 C3H5+ Allyl cation 1A1C2v
928 CH3CHCH 1-propenyl radical 2A'Cs
929 Zn(CH3)2 dimethyl zinc 1A1'D3h
930 C3H6 Cyclopropane 1A1'D3h
931 CH2CHCH3 Propene 1A'Cs
932 C3H7 n-Propyl radical 2A"C1
933 C3H7+ cyclopropane, protonated   
934 CH3CHCH3 Isopropyl radical 2AC2
935 CH3CHCH3+ Isopropyl cation 1AC2
936 C3H8 Propane 1A1C2v
937 SiH2(CH3)2 dimethylsilane 1A1C2v
938 Si3H8 trisilane   
939 LiCN lithium cyanide 1ΣC*V LiCN
940 LiCN lithium cyanide 1A'Cs
941 LiCN lithium cyanide 1ΣC*V LiNC
942 NaCN Sodium Cyanide 1ΣC∞v
943 NaCN Sodium Cyanide 1ACs
944 NaCN Sodium Cyanide 1ΣC∞v
945 KCN Potassium cyanide 1ΣC∞v
946 KCN Potassium cyanide 1ΣC∞v
947 KCN Potassium cyanide 1A'Cs
948 ZnCN Zinc monocyanide 2ΣC∞v
949 ZnNC Zinc isocyanide 2ΣC∞v
950 AlCN Aluminum monocyanide   
951 AlNC Aluminum isocyanide   
952 CN2 3H-Diazirin-3-ylidene 1A1C2v
953 CNN Diazocarbene   
954 NCN Cyanoimidogen 3ΣgD∞h
955 NCN Cyanoimidogen 1ΣgD∞h
956 N3 azide radical 2ΠgD∞h
957 N3+ azide cation 3ΣgD∞h
958 N3+ azide cation 3ΣC∞v
959 HCCN cyanomethylene 3A"Cs
960 HCCN cyanomethylene 3ΣC∞v
961 HCCN cyanomethylene   
962 HN3 hydrogen azide 1A'Cs
963 HN3+ Hydrazoic acid cation   
964 HNCNH diiminomethane 1AC2
965 CH2N2 diazirine 1A1C2v
966 CH2NN diazomethane 1A1C2v
967 NH2CN cyanamide 1A'Cs
968 NH2CN cyanamide 1A1C2v
969 HNNNH+ 1,2-Triazadienium   
970 NH2NN+ hydrazoic acid, protonated   
971 CH3CN Acetonitrile 1A1C3v
972 CH3CN- acetonitrile anion 2EC3v
973 CH3CN- acetonitrile anion 2A'Cs
974 CH3CN+ Acetonitrile cation 2EC3v
975 CH3CN+ Acetonitrile cation 2A"Cs
976 CH3NC methyl isocyanide 1A1C3v
977 CHNCH2 2H-Azirine   
978 CHNHCH 1H-Azirine   
979 H2CCNH Ethenimine   
980 H2CNCH methyleneaminomethylene   
981 HCCNH2 Ethynamine   
982 HCNCH2+ 2H-Azirine cation   
983 HNCNH2+ diiminomethane, protonated 1A'Cs
984 NCNH3+ Cyanamide, protonated 1A1C3v
985 NH2CNH+ cyanamide, cn protonated   
986 NH3CN+ cyanamide, amine protonated   
987 CH2CHNH vinylazine 2A"CS cis
988 CH2CHNH vinylazine 2A"CS trans
989 CH3CHN methylmethaniminyl radical 2A'Cs
990 NHCHNH2 aminomethanimine 1AC1
991 C2H5N Aziridine 1A'C1
992 CH2CHNH2 aminoethene 1AC1
993 CH2NCH3 N-methylmethanimine 1A'Cs
994 CH3CHNH ethanimine 1A'CS NH up
995 CH3CHNH ethanimine 1A'CS NH down
996 C2H5NH+ Protonated Aziridine 1A1C2v
997 C2H6N+ aziridine, protonated 1A1C2v
998 NH2CH2NH2 diaminomethane 1A1C2v
999 CH3CH2NH2 Ethylamine 1A'Cs
1000 CH3CH2NH2 Ethylamine   
1001 CH3NHCH3 Dimethylamine 1A'Cs
1002 CH3PHCH3 dimethylphosphine 1A'Cs
1003 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1004 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1005 Li2O dilithium oxide 1ΣgD∞h
1006 Li2O+ dilithium oxide cation 2ΠD∞h
1007 Li2S dilithium sulfide 1ΣGD∞h
1008 Li2S dilithium sulfide 1A1C2v
1009 Na2O disodium monoxide 1ΣgLinear
1010 Na2O disodium monoxide 1A1C2v
1011 Na2S Sodium sulfide   
1012 Na2S Sodium sulfide   
1013 LiO2 Lithium dioxide   
1014 NaO2 Sodium superoxide   
1015 CCO Dicarbon monoxide 3ΣC∞v
1016 CCO Dicarbon monoxide 1ΠC∞v
1017 CNO- fulminate 1ΣC∞v
1018 NCO isocyanato radical 2ΠC∞v
1019 NCO- cyanate 1ΣC∞v
1020 SCN thiocyanato radical 2ΠC∞v
1021 BO2 Boron dioxide 2A'D∞h
1022 BO2- Boron dioxide anion 1ΣgD∞h
1023 BO2+ Boron dioxide cation 3ΣgD∞h
1024 N2O Nitrous oxide 1ΣC∞v
1025 N2O- Nitrous oxide anion 2A'Cs
1026 N2O+ Nitrous oxide cation 2ΠC∞v
1027 NNS Nitrogen sulfide 1ΣC∞v
1028 PPO Phosphorus oxide phosphide 1ΣC∞v
1029 CO2 Carbon dioxide 1ΣgD∞h
1030 CO2- Carbon dioxide anion 2A1C2v
1031 CO2+ Carbon dioxide cation 2ΠgD∞h
1032 CO2+ Carbon dioxide cation 2ΠC∞v
1033 OCS Carbonyl sulfide 1ΣC∞v
1034 OCS+ Carbonyl sulfide cation 2ΠC∞v
1035 SiO2 silicon dioxide 1ΣgD∞h
1036 CS2 Carbon disulfide 1ΣgD∞h
1037 CS2- Carbon disulfide anion 2A1C2v
1038 CS2+ Carbon disulfide cation 2ΠD∞h
1039 TiO2 Titanium dioxide 1A1C2v
1040 SiS2 Silicon disulfide 1ΣGD∞h
1041 GeO2 Germanium dioxide 1ΣgD∞h
1042 OCSe Carbonyl selenide 1ΣC∞v
1043 SCSe Carbon sulfide selenide   
1044 GeS2 Germanium disulfide 1ΣGD∞h
1045 CSe2 Carbon diselenide 1A1D∞h
1046 NO2 Nitrogen dioxide 2A1C2v
1047 NO2- Nitrogen dioxide anion 1A1C2v
1048 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1049 NSO sulfinyl amidogen   
1050 PO2 Phosphorus dioxide 2A1C2v
1051 PO2- Phosphorus dioxide anion 1A1C2v
1052 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1053 SNO Nitrogen oxide sulfide   
1054 AsO2 Aresenic dioxide 2A1C2v
1055 O3 Ozone 1A1Cs
1056 O3- Ozone anion 2B1C2v
1057 O3+ Ozone cation 2A1C2v
1058 SO2 Sulfur dioxide 1A1C2v
1059 SO2- Sulfur dioxide anion 2B1C2v
1060 SO2+ Sulfur dioxide cation 2A1C2v
1061 SSO Disulfur monoxide 1A'Cs
1062 S3 Sulfur trimer 1A1C2v
1063 S3 Sulfur trimer   
1064 S3- Sulfur trimer anion 2B1C2v
1065 S3+ Sulfur trimer cation 2B2C2v
1066 SeO2 Selenium dioxide 1A1C2v
1067 SeO2+ Selenium dioxide cation 2A1C2v
1068 HCCO ketenyl radical 2ΠC∞v
1069 HCCO ketenyl radical 2A"Cs
1070 HCNO fulminic acid 1ΣC∞v
1071 HCNO fulminic acid 1A'Cs
1072 HNCO Isocyanic acid 1A'Cs
1073 HOCN cyanic acid 1A'Cs
1074 HNCS Isothiocyanic acid   
1075 HSCN thiocyanic acid 1A'Cs
1076 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1077 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1078 HCOO formate neutral radical 2A'Cs
1079 HOCO Hydrocarboxyl radical 1A'cis
1080 HOCO Hydrocarboxyl radical 1A'trans
1081 HOCO+ Hydrocarboxyl cation 1A'Cs
1082 HNO2 Nitrous acid 1A'Cs
1083 HNO2+ nitrous acid cation 2A'Cs
1084 O3H+ protonated ozone 1A'Cs
1085 O3H+ protonated ozone   
1086 SO2H+ protonated sulfur dioxide 1A'Cs
1087 C2H2O Oxirene 1A1C2v
1088 CH2CO Ketene 1A1C2v
1089 CH2CO+ Ketene cation 2B1C2v
1090 HCCOH ethynol 1A'Cs
1091 CH2CS Thioketene   
1092 Be(OH)2 Beryllium hydroxide   
1093 Be(OH)2 Beryllium hydroxide   
1094 Mg(OH)2 Magnesium dihydroxide 1AC2
1095 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1096 NH2NO Nitrosamide 1AC1
1097 CH2O2 Dioxirane 1A1C2v
1098 H2COO Dioxymethyl radical 2A'Cs
1099 H2COO+ dioxymethyl cation 2A'Cs
1100 HCOOH Formic acid 1A'Cs
1101 HCOOH Formic acid   
1102 H2O3 Hydrogen trioxide 1AC2
1103 HSSSH trisulfane 1AC2
1104 HSSSH trisulfane 1A'Cs
1105 NaOCH3 Sodium methoxide 1A1C3v
1106 CH2BOH hydroxy(methylene)borane 1A'Cs
1107 BH3CO Borane carbonyl 1A1C3v
1108 CH3BO Borane, methyloxo- 1A1C3v
1109 CH2CHO Vinyloxy radical 2A"Cs
1110 CH2COH+ ketene, protonated   
1111 CH3CO Acetyl radical 2A'Cs
1112 CH3CO+ acetyl cation 1A1C3v
1113 CH2NOH formaldoxime 1A'Cs
1114 CH3NO nitrosomethane 1A'Cs
1115 CHONH2 formamide 1A'Planar
1116 CHONH2 formamide 1ANon-Planar
1117 CNOH3 1,2-oxaziridine 1AC1
1118 HOCHNH hydroxymethylimine 1A'CS H all up
1119 HOCHNH hydroxymethylimine 1A'CS OH down
1120 HOCHNH hydroxymethylimine 1A'CS CH up
1121 CHSNH2 thioformamide   
1122 NHCHSH Methanimidothioic acid   
1123 CH2OOH CH2OOH radical 2AC1
1124 CH3OO- methylperoxy anion 1A'Cs
1125 CH3OO+ methylperoxy cation 1A'Cs
1126 C2H4O Ethylene oxide 1A1C2v
1127 C2H4O+ ethylene oxide cation   
1128 CH2CHOH ethenol 1A'Cs
1129 CH3CHO Acetaldehyde 1A'Cs
1130 CH3CHO+ acetaldehyde cation   
1131 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1132 C2H4S Thiirane 1A1C2v
1133 CH2CHSH Ethenethiol   
1134 CH3CHS Thioacetaldehyde 1A'C1
1135 H2CONH2+ protonated formamide 1A'Cs
1136 NH2CHOH+ Formamide, O-protonated   
1137 CH2(OH)2 methanediol 1AC2
1138 CH3OOH Methyl peroxide 1AC1
1139 CH3SSH Hydrogen methyl disulfide   
1140 HSCH2SH Methanedithiol   
1141 H2OH2CO water formaldehyde dimer 1AC1
1142 C2H4OH+ ethylene oxide, protonated 1A'Cs
1143 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1144 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1145 CH3CH2O Ethoxy radical 2A'Cs
1146 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1147 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1148 CH3OCH2 methoxymethyl radical 2AC1
1149 NH2CH2OH aminomethanol   
1150 CH3CH2OH Ethanol 1A'Cs
1151 CH3OCH3 Dimethyl ether 1A1C2v
1152 CH3CH2SH ethanethiol 1A'Cs
1153 CH3CH2SH ethanethiol 1AC1
1154 CH3SCH3 Dimethyl sulfide 1A1C2v
1155 CH3SCH3+ dimethyl sulfide cation   
1156 CH3SeCH3 dimethylselenide 1A1C2v
1157 CH3OHH2O methanol water dimer 1A'C1
1158 H2OCH3OH water methanol dimer 1AC1
1159 CuF2 Copper difluoride 2ΠgD∞h
1160 ZnF2 Zinc difluoride 1ΣGD∞h
1161 CNF iso cyanogen fluoride 1ΣC∞v
1162 FCN Cyanogen fluoride 1ΣC∞v
1163 ClCN chlorocyanogen 1ΣC∞v
1164 BrCN Cyanogen bromide 1ΣC∞v
1165 ICN Cyanogen iodide 1ΣC∞v
1166 FBO Boron monofluoride monoxide   
1167 BeF2 Beryllium fluoride 1ΣgD∞h
1168 MgF2 Magnesium fluoride 1ΣgD∞h
1169 BeCl2 Beryllium chloride 1ΣgD∞h
1170 MgCl2 Magnesium dichloride 1ΣgC2v
1171 CaCl2 Calcium Chloride 1ΣgD∞h
1172 ZnCl2 Zinc dichloride 1ΣGD∞h
1173 BeBr2 Beryllium bromide   
1174 CaBr2 Calcium dibromide   
1175 FCO Carbonyl fluoride 2A'Cs
1176 FCO+ Carbonyl fluoride cation 1ΣC∞v
1177 ClCO carbonyl monochloride 2A'Cs
1178 BF2 Boron difluoride radical 2A1C2v
1179 FNO Nitrosyl fluoride 1A'Cs
1180 ClNO Nitrosyl chloride 1A'Cs
1181 FNS Thionitrosyl fluoride 1A'Cs
1182 FSN Thiazyl fluoride 1A'Cs
1183 OPCl Phosphorus oxychloride   
1184 BrNO Nitrosyl bromide 1A'Cs
1185 CF2 Difluoromethylene 1A1D∞h
1186 CF2 Difluoromethylene 3B1C2v
1187 CF2- Difluoromethylene anion 2B1C2v
1188 CF2+ Difluoromethylene cation 2A1C2v
1189 CFCl chlorofluoromethylene 1A'Cs
1190 SiF2 Silicon difluoride 1A1C2v
1191 SiF2 Silicon difluoride 3B1C2v
1192 SiF2+ Silicon difluoride cation 2A1C2v
1193 CCl2 dichloromethylene 1A1C2v
1194 CCl2- dichloromethylene anion 2B1C2v
1195 CCl2+ dichloromethylene cation 2A1C2v
1196 SiCl2 Dichlorosilylene 1A1C2v
1197 GeF2 Germanium difluoride 1A1C2v
1198 GeCl2 Germanium dichloride 1A1C2v
1199 CBr2 dibromomethylene 1A1C2v
1200 CBr2 dibromomethylene 3B1C2v
1201 FOO Dioxygen monofluoride radical 2A"Cs
1202 FOO+ Fluorine dioxide cation   
1203 ClOO chloroperoxy radical 2A"Cs
1204 ClOO+ chloroperoxy cation 1A'Cs
1205 OClO Chlorine dioxide 2B1D∞h
1206 OClO- Chlorine dioxide anion 1A'Cs
1207 OClO+ Chlorine dioxide cation 1A1C2v
1208 ClSO Sulfur chloride oxide 2A"Cs
1209 ClS2 Sulfur chloride 2A"Cs
1210 BrOO Bromine dioxide   
1211 OBrO Bromine dioxide radical 2B1C2v
1212 NF2 Difluoroamino radical 2B1C2v
1213 NF2+ Difluoroamino cation 1A1C2v
1214 PF2 Phosphorus difluoride   
1215 PF2+ Phosphorus difluoride cation   
1216 FClO chlorosyl fluoride 1A'Cs
1217 F2O Difluorine monoxide 1A1C2v
1218 ClOF Chlorine hypofluorite 1A'Cs
1219 SF2 sulfur difluoride 1A1C2v
1220 SF2- sulfur difluoride anion 2A'Cs
1221 SF2- sulfur difluoride anion 2ΠD∞h
1222 SF2+ sulfur difluoride cation 2B1C2v
1223 Cl2O Dichlorine monoxide 1A1C2v
1224 SCl2 Sulfur dichloride 1A1C2v
1225 SeF2 Selenium difluoride   
1226 BrOCl Bromine hypochlorite 1A'Cs
1227 SeCl2 Selenium Dichloride   
1228 SBr2 Sulfur dibromide   
1229 SeBr2 Selenium dibromide   
1230 BrOBr Bromine oxide 1A1C2v
1231 F3- trifluoride anion 1ΣgD∞h
1232 Cl3- trichloride anion 1ΣgD∞h
1233 Br3- tribromide anion   
1234 SFCl Sulfur chloride fluoride   
1235 HCCF Fluoroacetylene 1ΣC∞v
1236 HCCF+ fluoroacetylene cation 2ΠC∞v
1237 HCCCl Chloroacetylene 1ΣC∞v
1238 HCCBr bromoacetylene 1ΣC∞v
1239 HFCO formyl fluoride 1A'Cs
1240 HFCO+ formyl fluoride cation 2A'Cs
1241 COHCl Formyl chloride 1A'Cs
1242 COHBr Formyl bromide 1A'Cs
1243 BHF2 Difluoroborane 1A1C2v
1244 BHCl2 Borane, dichloro- 1A1C2v
1245 CHCl2 dichloromethyl radical 2B1C2v
1246 CHCl2 dichloromethyl radical 2A'Cs
1247 CHF2 difluoromethyl radical 2ACs
1248 CHF2+ difluoromethyl cation   
1249 CHFCl Chlorofluoromethyl radical   
1250 CHFCl+ Chlorofluoromethyl cation   
1251 CHCl2+ dichloromethyl cation   
1252 CHBr2 dibromomethyl radical   
1253 HOClO Chlorous acid 1AC1
1254 NHF2 difluoramine   
1255 NHCl2 dichloroamine   
1256 CH2F2 Methane, difluoro- 1A1C2v
1257 CH2FCl fluorochloromethane 1A'Cs
1258 SiH2F2 difluorosilane   
1259 CH2Cl2 Methylene chloride 1A1C2v
1260 CH2BrF Methane, bromofluoro- 1A'Cs
1261 CH2BrCl Methane, bromochloro- 1A'Cs
1262 CH2FI fluoroiodomethane   
1263 CH2Br2 dibromomethane 1A1C2v
1264 CH2I2 Diiodomethane   
1265 SiH2Cl2 dichlorosilane 1A1C2v
1266 CH3MgBr Methyl Magnesium Bromide   
1267 CH2CHF Ethene, fluoro- 1A'Cs
1268 C2H3Cl Ethene, chloro- 1A'Cs
1269 C2H3Br vinyl bromide 1A'Cs
1270 CH2FOH fluoromethanol   
1271 CH3OCl methyl hypochlorite 1A'Cs
1272 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1273 CHClCH3 1-chloroethyl radical 2AC1
1274 C2H5F fluoroethane 1A'Cs
1275 CH3CH2Cl Ethyl chloride 1A'Cs
1276 C2H5Br Ethyl bromide 1A'Cs
1277 C2H5I Ethyl iodide   
1278 KrF2 Krypton difluoride 1ΣGD∞h
1279 B4H10 Tetraborane(10) 1A1C2v
1280 C4 Carbon tetramer 3ΣgD∞h
1281 C4 Carbon tetramer   
1282 C4+ Carbon tetramer cation 2ΠgD∞h
1283 C4H2 Diacetylene 1ΣgD∞h
1284 C4H2+ diacetlyene cation 2ΠgD∞h
1285 C2H3CCH 1-Buten-3-yne 1A'C1
1286 C4H4 cyclobutadiene 1AgD2h
1287 C4H4 Tetrahedrane   
1288 H2CCCCH2 Butatriene 1AgD2h
1289 C4H6 1-Methylcyclopropene 1AC1
1290 C4H6 Cyclobutene 1A1C2v
1291 C4H6 Methylenecyclopropane 1A1C2v
1292 CH2CCHCH3 1,2-Butadiene 1A'C1
1293 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1294 CH2CHCHCH2 1,3-Butadiene 1AC2
1295 CH3CCCH3 2-Butyne 1A1'D3h
1296 CHCCH2CH3 1-Butyne 1A'Cs
1297 CH3CHCHCH2 methylallyl radical 2A"Cs
1298 C4H8 methylcyclopropane 1A'Cs
1299 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1300 CH2CHCH2CH3 1-Butene 1AC1
1301 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1302 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1303 Al(CH3)3 trimethyl aluminum 1A'C3h
1304 C(CH3)3 Tert-butyl radical 2A"C3v
1305 CH2CH(CH3)2 Isobutyl radical 2A'C1
1306 CH3CHCH2CH3 2-Butyl radical 1AC1
1307 CH3CH(CH3)CH3 Isobutane 1A1C3v
1308 CH3CH2CH2CH3 Butane 1AgAnti
1309 CH3CH2CH2CH3 Butane 1AGauche
1310 Li3N trilithium nitride 1A'D3h
1311 Li3N trilithium nitride 1A1C3v
1312 C2N2 Cyanogen 1ΣgD∞h
1313 C2N2+ Cyanogen cation 2ΠgD∞h
1314 P4 Phosphorus tetramer 1A1Td
1315 As4 Arsenic tetramer 1A1Td
1316 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1317 H2CNCN cyanamide, methylene   
1318 HNCCNH Ethenediimine   
1319 C3H3N acrylonitrile 1A'Cs
1320 C3H3N+ acrylonitrile cation 2A"Cs
1321 CH3N3 methyl azide 1A'Cs
1322 NH2CCNH2 Diaminoacetylene 1AC2
1323 NH2CH2CN Aminoacetonitrile 1A'Cs
1324 CH3NHN2+ methyl azide, protonated 1AC1
1325 C2H5CN ethyl cyanide 1A'Cs
1326 CH5N3 Guanidine 1AC1
1327 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1328 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1329 H2NCHCHNH2 diaminoethylene   
1330 CH6N3+ guanidinium 1A1'D3h
1331 CH6N3+ guanidinium 1A1D3
1332 C3H7N Cyclopropylamine 1A'C1
1333 CH7N3 triaminomethane   
1334 C4H8 cyclobutane 1A1D2d
1335 C2H8N2 Ethylenediamine 1AgC2h
1336 CH3NHNHCH3 dimethyl hydrazine 1AC2
1337 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1338 N(CH3)3 Trimethylamine 1A1C3v
1339 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1340 P(CH3)3 trimethylphosphine 1A1C3v
1341 N(SiH3)3 trisilylamine   
1342 As(CH3)3 trimethyl arsine 1A1C3v
1343 (CH3)3NH+ protonated trimethyl amine   
1344 C3H7NH3+ n-propylamine, protonated 1A'Cs
1345 K2O2 dipotassium dioxide   
1346 C3O Tricarbon monoxide 1ΣC∞v
1347 B2O2 Diboron dioxide 1ΣgD∞h
1348 ONNO NO dimer 1Agtrans C2H
1349 ONNO NO dimer 1A1cis C2V
1350 S2N2 Disulfur dinitride 1AGD2h
1351 CS3-- Carbonotrithioate   
1352 NO3 Nitrogen trioxide 2A1'all bonds equal
1353 NO3- nitrate anion 1A1'D3h
1354 NO3+ nitrogen trioxide cation 1A1C2v
1355 NO3+ nitrogen trioxide cation 1A1'D3h
1356 SO3 Sulfur trioxide 1A1'D3h
1357 SO3- Sulfur trioxide anion 2A1pyramidal
1358 SO3- Sulfur trioxide anion 2A2"planar
1359 SO3-- Sulfate dianion   
1360 SO3+ Sulfur trioxide cation 2A2'D3h
1361 SeO3 selenium trioxide 1A1'D3h
1362 S4 Sulfur tetramer   
1363 S4 Sulfur tetramer   
1364 S4 Sulfur tetramer   
1365 HCO3- bicarbonate anion   
1366 HNO3 Nitric acid 1A'Cs
1367 HSO3 Hydroxysulfonyl radical 2AC1
1368 NH2NO2 nitramide 1A'Cs
1369 C3H2O Propadienal   
1370 C3H2O Propadienal   
1371 C2H2O2 Ethanedial 1AgC2h
1372 H2CO3 Carbonic acid 1A1C2v
1373 H2NO3+ Nitric Acid, Protonated 1A1C2v
1374 H2SO3 Sulfurous acid 1A'Cs
1375 C2H3NO Nitrosoethylene   
1376 CH3NCO methylisocyante   
1377 HOCH2CN cyanomethanol   
1378 CH3NO2 Methane, nitro- 1A'Cs
1379 CH3ONO Methyl nitrite 1A'C1
1380 NH2COOH Carbamic acid 1A'Cs
1381 NH2COOH Carbamic acid 1AC1
1382 H3BO3 Boric acid 1A'C3h
1383 H3AlO3 Aluminum hydroxide   
1384 H3CO3+ carbonic acid, protonated 1A'C3h
1385 C3H4O 2-Propyn-1-ol 1A'Cs
1386 C3H4O Cyclopropanone 1A1C2v
1387 C3H4O Methylketene 1A'Cs
1388 CH2CHCHO Acrolein 1A'Cs
1389 CH2CHCHO Acrolein   
1390 NH2CONH2 Urea 1AC2
1391 NH2CONH2 Urea 1A'Cs
1392 NH2CONH2 Urea 1A1C2v
1393 NH2CSNH2 Thiourea 1AC2
1394 C2H4O2 1,3-dioxetane 1AgD2h
1395 CH3COOH Acetic acid 1A'Cs
1396 CH3OCHO methyl formate 1A'Cs
1397 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1398 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1399 NH3COOH+ protonated Carbamic acid 1A'Cs
1400 H2OHCOOH Water formic acid dimer 2 1AC1
1401 HCOOHH2O Formic acid water dimer 1AC1
1402 CH3COCH2 Acetonyl radical 2A"Cs
1403 CH2C(OH)NH2 1-amino vinyl alchohol   
1404 CH3C(OH)=NH Ethaninidic acid   
1405 CH3CHNOH Acetaldoxime 1A'CS trans
1406 CH3CHNOH Acetaldoxime 1A'CS cis
1407 CH3CONH2 Acetamide 1A'C1
1408 HCONHCH3 N-methylformamide 1A'CS cis
1409 HCONHCH3 N-methylformamide 1A'CS trans
1410 CH3CSNH2 Ethanethioamide   
1411 CH5N2O+ urea, N-protonated 1A'Cs
1412 H2NCOHNH2+ urea, protonated 1A'Cs
1413 C2H5OO ethylperoxy radical 2A'Cs
1414 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1415 C3H5OH Cyclopropanol 1AC1
1416 C3H6O 2-Propen-1-ol 1AC1
1417 C3H6O Acetone enol 1A'Cs
1418 C3H6O Oxetane 1A1C2v
1419 C3H6O Oxetane 1A'Cs
1420 C3H6O Propylene oxide 1AC1
1421 CH3CH2CHO Propanal 1A'Cs
1422 CH3COCH3 Acetone 1A1C2v
1423 CH3COCH3- acetone anion 2A'Cs
1424 C3H6S Thietane 1A'Cs
1425 C3H6S Thiirane, methyl- 1AC1
1426 CH3CSCH3 Thioacetone 1A1C2v
1427 C2H6O2 1,2-Ethanediol 1AgC2h
1428 CH3OOCH3 dimethylperoxide 1AgC2h
1429 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1430 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1431 CH3SSCH3 Disulfide, dimethyl 1AC2
1432 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1433 C3H7OH 1-Propanol 1A'Cs
1434 C3H7OH 1-Propanol   
1435 CH3CHOHCH3 Isopropyl alcohol 1AC1
1436 CH3OC2H5 Ethane, methoxy- 1A'Cs
1437 C3H7SH 1-Propanethiol 1A'Cs
1438 CH3CHSHCH3 2-Propanethiol 1A'Cs
1439 Li2F2 Lithium fluoride dimer   
1440 Na2Cl2 Disodium dichloride 1AgC2h
1441 C2F2 difluoroacetylene 1ΣgD∞h
1442 C2Cl2 dichloroacetylene 1ΣgC2h
1443 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1444 FNO2 Nitryl fluoride 1A1C2v
1445 FONO Nitrosyl hypofluorite 1A'CS cis
1446 ClNO2 Nitryl chloride 1A1C2v
1447 ClONO chlorine nitrite 1A'CS cis
1448 BrONO Bromine nitrite 1A'CS trans
1449 N2F2 (Z)-Difluorodiazene 1A1C2v
1450 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1451 CF2O Carbonic difluoride 1A1C2v
1452 CF2O+ Carbonic difluoride cation   
1453 COFCl Carbonic chloride fluoride 1A'Cs
1454 CCl2O Phosgene 1A1C2v
1455 Cl2CS Thiophosgene 1A1C2v
1456 COBr2 Carbonic dibromide 1A1C2v
1457 BF3 Borane, trifluoro- 1A'D3h
1458 BF3- Borane, trifluoro- anion 2A1D3h
1459 BF3- Borane, trifluoro- anion 2A1C3v
1460 BF3+ boron trifluoride cation 2A2'D3h
1461 BF3+ boron trifluoride cation 2B2C2v
1462 BF3+ boron trifluoride cation   
1463 AlF3 Aluminum trifluoride 1A1'D3h
1464 BClF2 Chlorodifluoroborane   
1465 AlF2Cl Aluminum chloride difluoride 1A1C2v
1466 ScF3 Scandium trifluoride 1A1'D3h
1467 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1468 BCl3 Borane, trichloro- 1A1'D3h
1469 BCl3+ Boron Trichloride cation   
1470 GaF3 Gallium trifluoride 1A1'D3h
1471 AlCl3 Aluminum trichloride 1A1'D3h
1472 GaCl3 Gallium trichloride 1A1'D3h
1473 BBr3 Boron tribromide 1A1'D3h
1474 CF3 Trifluoromethyl radical 2A1C3v
1475 CF3- Trifluoromethyl anion 1A1C3v
1476 CF3+ Trifluoromethyl cation 1A1'D3h
1477 CF2Cl difluorochloromethyl radical   
1478 SiF3 Silicon trifluoride radical 2A1C3v
1479 SiF3+ Silicon trifluoride cation 1A1'D3h
1480 CFCl2 dichlorofluoromethyl radical   
1481 CCl3 Trichloromethyl radical 2A1C3
1482 CCl3- Trichloromethyl anion 1A1C3v
1483 CCl3+ Trichloromethyl cation 1A1'D3h
1484 SiCl3 trichlorosilyl radical 2A1C3v
1485 SiCl3+ trichlorosilyl cation 1A1'D3h
1486 CBr3 tribromomethyl radical   
1487 FOOF Perfluoroperoxide 1AC2
1488 ClO2F Chloryl fluoride 1A'Cs
1489 F2SO Thionyl Fluoride 1A'Cs
1490 ClOOCl Dichlorine dioxide 1AC2
1491 FSSF Difluorodisulfane 1AC2
1492 S2F2 Thio-thionyl fluoride 1A'Cs
1493 SOCl2 thionyl chloride 1A'Cs
1494 SSCl2 Thiothionyl chloride   
1495 SeOCl2 selenium oxychloride 1A'Cs
1496 NF3 Nitrogen trifluoride 1A1C3v
1497 NF3- Nitrogen trifluoride anion 2A1C3v
1498 NF3- Nitrogen trifluoride anion 2ACs
1499 NF3+ Nitrogen trifluoride cation 2A1C3v
1500 PF3 Phosphorus trifluoride 1A1C3v
1501 NCl3 nitrogen trichloride 1A1C3v
1502 AsF3 Arsenic trifluoride 1A1C3v
1503 PCl3 Phosphorus trichloride 1A1C3v
1504 AsCl3 Arsenous trichloride 1A1C3v
1505 NBr3 Nitrogen Tribromide 1A1C3v
1506 PBr3 Phosphorus tribromide 1A1C3v
1507 NI3 Nitrogen triiodide   
1508 PI3 Phosphorus triiodide   
1509 ClSSCl Disulfur dichloride 1AC2
1510 SF3 Sulfur trifluoride 2A'Cs
1511 ClF3 Chlorine trifluoride 1A1'D3h
1512 ClF3 Chlorine trifluoride 1A1C2v
1513 BrF3 Bromine trifluoride 1A1C2v
1514 HClO3 Chloric Acid 1A'Cs
1515 HClO3 Chloric Acid 1AC1
1516 CHF3 Methane, trifluoro- 1A1C3v
1517 CHF2Cl difluorochloromethane 1A'Cs
1518 SiHF3 trifluorosilane   
1519 CHFCl2 fluorodichloromethane 1A'Cs
1520 CDCl3 trichloromethane-d 1A1C3v
1521 CHCl3 Chloroform 1A1C3v
1522 CHBrF2 Methane, bromodifluoro- 1A'Cs
1523 SiHCl3 Trichlorosilane 1A1C3v
1524 CHFClBr fluorochlorobromomethane 1AC1
1525 CHBrCl2 Methane, bromodichloro- 1A'Cs
1526 CHBr2F dibromofluoromethane   
1527 CHClBr2 Methane, dibromochloro- 1A'Cs
1528 CHBr3 bromoform 1A1C3v
1529 NF3H+ protonated nitrogen trifluoride 1A1C3v
1530 AsF3H+ Arsenic trifluoride, protonated   
1531 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1532 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1533 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1534 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1535 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1536 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1537 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1538 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1539 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1540 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1541 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1542 CH3COF Acetyl fluoride 1A'NULL
1543 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1544 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1545 CH3COCl Acetyl Chloride 1A'Cs
1546 C2H4F2 1,2-difluoroethane 1AgC2H anti
1547 C2H4F2 1,2-difluoroethane 1AC2 gauche
1548 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1549 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1550 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1551 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1552 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1553 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1554 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1555 CH2BrCH2Cl 1-bromo-2-chloroethane   
1556 CH2BrCH2Cl 1-bromo-2-chloroethane   
1557 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1558 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1559 CH2CHCH2F Allyl Fluoride   
1560 CH2CHCH2F Allyl Fluoride   
1561 CH3CHCHF trans-1-Fluoro-1-propene   
1562 C3H5Cl 1-Propene, 3-chloro- 1AC1
1563 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1564 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1565 CH2FCH2OH 2-fluoroethanol   
1566 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1567 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1568 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1569 CH2FCH2CH3 1-Fluoropropane   
1570 CH3CHFCH3 2-Fluoropropane 1A'Cs
1571 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1572 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1573 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1574 CH3CH2CH2Br n-propyl bromide 1A'Cs
1575 CH3CHBrCH3 i-propyl bromide 1A'Cs
1576 B5H9 pentaborane9   
1577 C5H4 pentatetraene   
1578 C5H5 cyclopentadienyl radical 2B1C2v
1579 C5H5- cylopentadienyl anion 1A1'D5h
1580 C5H6 1,3-Cyclopentadiene 1A1C2v
1581 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1582 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1583 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1584 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1585 C5H6 Cyclopropylacetylene 1A'C1
1586 C5H6 Propellane 1A1D3h
1587 C5H7 cyclopentenyl radical 2A2C2v
1588 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1589 C5H8 1,2-Pentadiene 1A'C1
1590 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1591 C5H8 1,3-Pentadiene, (E)- 1A'C1
1592 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1593 C5H8 1,4-Pentadiene 1AC2
1594 C5H8 1-pentyne 1A'Cs
1595 C5H8 2,3-Pentadiene 1AC1
1596 C5H8 Bicyclo[1.1.1]pentane   
1597 C5H8 Cyclobutane, methylene- 1A'Cs
1598 C5H8 Cyclopentene 1A'Cs
1599 C5H8 Ethenylcyclopropane 1A'Cs
1600 C5H10 1-Butene, 2-methyl- 1AC1
1601 C5H10 2-Butene, 2-methyl- 1A'Cs
1602 C5H10 2-Pentene, (E)- 1A'Cs
1603 C5H10 2-Pentene, (Z)- 1AC1
1604 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1605 CH2CHCH2CH2CH3 1-pentene 1AC1
1606 C5H11 2-Methylbut-2-yl radical 1AC1
1607 C5H12 Butane, 2-methyl- 1AC1
1608 C5H12 Pentane 1A1C2v
1609 C5H12 Propane, 2,2-dimethyl- 1A1Td
1610 N2O3 Dinitrogen trioxide 1A'Cs
1611 C3H2N2 Malononitrile 1A1Cs
1612 CH2N4 1H-Tetrazole 1A'Cs
1613 C3H3N2 imidazolyl radical 2B1C2v
1614 C3H3N2- imidizolyl anion 1A1C2v
1615 C4H4N pyrrolide radical 2A2C2v
1616 C4H4N- pyrrolide anion 1A1C2v
1617 C3H4N2 1H-Imidazole 1A'Cs
1618 C3H4N2 1H-Pyrazole 1A'Cs
1619 C3H4N2 2H-Imidazole 1A1C2v
1620 C3H4N2 4H-Imidazole 1A'Cs
1621 C4H5N (E)-2-Butenenitrile 1A'Cs
1622 C4H5N (Z)-2-Butenenitrile 1A'Cs
1623 C4H5N Cyclopropanecarbonitrile 1A'Cs
1624 C4H5N Pyrrole 1A1C2v
1625 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1626 C4H6N+ pyrrole, beta-protonated 1A'Cs
1627 C4H6N+ pyrrole, protonated 1A1C2v
1628 C3H6N2 3-Aminopropionitrile 1A'Cs
1629 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1630 CH3CH2CH2CN Butanenitrile 1A'Cs
1631 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1632 C5H8 Spiropentane 1A1D2d
1633 C4H9N Cyclobutylamine 1A'Cs
1634 C4H9N Pyrrolidine 1A'Cs
1635 C3H10N2 1,2-Diaminopropane 1AC1
1636 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1637 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1638 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1639 NH(C2H5)2 diethylamine 1A'Cs
1640 NC4H12+ tetramethyl ammonium cation 1A1Td
1641 C3O2 Carbon suboxide 1ΣGD∞h
1642 C3O2+ Carbon suboxide cation 2ΠUD∞h
1643 B2O3 diboron trioxide   
1644 B2O3 diboron trioxide   
1645 MgCO3 Magnesium Carbonate 1A1C2v
1646 BeCO3 Beryllium Carbonate 1A1C2v
1647 CaCO3 Calcium Carbonate 1A1C2v
1648 ONONO Nitrosyl nitrite 1A1C2v
1649 HOONO2 peroxy nitric acid 1AC1
1650 HSO4- bisulfate anion 1A'Cs
1651 C3H2O2 Propiolic acid 1A'Cs
1652 CHOCOOH oxo acetic acid 1A'Cs
1653 CHOOCHO diformyl ether   
1654 H2SO4 Sulfuric acid 1AC1
1655 H2SeO4 Selenic acid 1AC2
1656 C3H3NO Isoxazole 1A'Cs
1657 C3H3NO Oxazole 1A'Cs
1658 C3H3NS Thiazole   
1659 CH3NO3 Methyl nitrate 1A'Cs
1660 H3PO4 Phosphoric Acid 1AC3
1661 C4H4O Furan 1A1C2
1662 CH3COCCH 3-butyn-2-one 1A'Cs
1663 C4H4S Thiophene 1A1C2v
1664 C4H4Se selenophene   
1665 C3H4O2 β–Propiolactone 1A'Cs
1666 C3H4O2 2-Propenoic acid 1A'Cs
1667 C3H4O2 Methyl glyoxal 1A'Cs
1668 HOCHCCHOH allenediol 1AC2
1669 C2H4O3 1,2,3-trioxolane 1A'Cs
1670 C2H4O3 trioxolane124 1AC2
1671 HOCH2COOH Hydroxyacetic acid 1ACs
1672 CH2CHCONH2 Acrylamide 1ACs
1673 CH3OCH2CN Methoxyacetonitrile 1AC1
1674 CH5N3S Hydrazinecarbothioamide 1AC1
1675 H2NCH2COOH Glycine 1A'Cs
1676 CH3SO2NH2 methanesulfonamide 1A'Cs
1677 C4H6O Cyclobutanone 1A1C2v
1678 C4H6O Furan, 2,3-dihydro- 1AC1
1679 CH2CHOCHCH2 Vinyl ether 1A1C2v
1680 CH2CHOCHCH2 Vinyl ether 1AC1
1681 CHOCHCHCH3 2-Butenal 1A'Cs
1682 C4H6S Thiophene, 2,3-dihydro- 1AC1
1683 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1684 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1685 CH2CHSCHCH2 Divinyl sulfide   
1686 C2H6N2O Urea, methyl- 1AC1
1687 C3H6O2 1,3-Dioxolane 1AC1
1688 CH3CH2COOH Propanoic Acid 1A'Cs
1689 CH3COOCH3 methyl acetate 1A'Cs
1690 HCOOC2H5 Ethyl formate 1A'Cs
1691 C2H6O2S Dimethyl sulfone 1A1C2v
1692 CH3SSSCH3 dimethyl trisulfide 1AC2
1693 C3H7NO dimethylformamide 1A'Cs
1694 C3H7NO Propanamide 1A'C1
1695 C2H3OC2H5 Ethene, ethoxy- 1AC1
1696 C4H8O Cyclobutanol 1A'C1
1697 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1698 CH3COCH2CH3 2-Butanone 1AC1
1699 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1700 CHOCH2CH2CH3 Butanal 1A'Cs
1701 C4H8S Thiophene, tetrahydro- 1AC1
1702 C3H8O2 1,3-Propanediol 1A1C1
1703 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1704 C3H8O2 Methane, dimethoxy- 1A1C2v
1705 C3H8O2 Propylene glycol 1AC1
1706 C3H8S2 1,3-Propanedithiol 1A1C1
1707 C4H10O 1-Butanol 1A'Cs
1708 C4H10O 1-Propanol, 2-methyl- 1AC1
1709 C4H10O 2-Butanol, (.+/-.)- 1AC1
1710 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1711 C4H10O Ethoxy ethane 1A1C2v
1712 C4H10O Methyl propyl ether 1AC1
1713 C4H10O Propane, 2-methoxy- 1A'Cs
1714 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1715 C2H5SC2H5 Diethyl sulfide 1A1C2v
1716 C4H9SH 1-Butanethiol   
1717 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1718 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1719 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1720 FNO3 Fluorine nitrate 1A'Cs
1721 ClONO2 Chlorine nitrate 1A'Cs
1722 BrONO2 Bromine nitrate 1A'Cs
1723 TiCl4 Titanium tetrachloride 1A1Td
1724 ClFO3 Perchloryl fluoride 1A1Cs
1725 SO2F2 Sulfuryl fluoride 1A1C2v
1726 SO2Cl2 Sulfuryl chloride 1A1C2v
1727 F3NO Nitrogen trifluoride oxide 1A1C3v
1728 F3PO Phosphoryl fluoride 1A1C3v
1729 Cl3PO Phosphoryl chloride 1A1C3v
1730 CF4 Carbon tetrafluoride 1A1Td
1731 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1732 SiF4 Silicon tetrafluoride 1A1Td
1733 CF2Cl2 difluorodichloromethane 1A1C2v
1734 TiF4 Titanium tetrafluoride 1A1Td
1735 CFCl3 Trichloromonofluoromethane 1A1C3v
1736 CF3Br Bromotrifluoromethane 1A1C3v
1737 GeF4 Germanium tetrafluoride 1A1Td
1738 CCl4 Carbon tetrachloride 1A1Td
1739 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1740 SiCl4 Silane, tetrachloro- 1A1Td
1741 CBrCl2F bromodichlorofluoromethane   
1742 CF3I trifluoroiodomethane 1A1C3v
1743 CBrCl3 Methane, bromotrichloro- 1A1C3v
1744 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1745 GeCl4 Germanium Tetrachloride 1A1Td
1746 CBr2ClF dibromochlorofluoromethane   
1747 CBr2Cl2 dibromodichloromethane 1A1C2v
1748 CCl3I trichloroiodomethane   
1749 CFBr3 fluorotribromomethane 1A1C3v
1750 CBr3Cl tribromochloromethane 1A1C3v
1751 CBr4 Carbon tetrabromide 1A1Td
1752 SiBr4 Silicon tetrabromide 1A1Td
1753 GeBr4 Germanium tetrabromide   
1754 ClOF3 Chlorine trifluoride oxide 1A'Cs
1755 SF4 Sulfur tetrafluoride 1A1C2v
1756 SeF4 Selenium tetrafluoride   
1757 SCl4 Sulfur tetrachloride   
1758 C2HF3 Trifluoroethylene 1A'Cs
1759 C2HF3+ Trifluoroethylene cation 2A"Cs
1760 CHClCCl2 Trichloroethylene 1A'Cs
1761 HClO4 perchloric acid 1ACs
1762 HSO3F Fluorosulfonic acid 1AC1
1763 CF3OH trifluoromethanol 1A'Cs
1764 CH2ClCCCl 1,3-dichloropropyne   
1765 CHCl2CCH 3,3-dichloropropyne   
1766 CHCl2CHO dichloroacetaldehyde 1AC1
1767 CHCl2CHO dichloroacetaldehyde   
1768 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1769 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1770 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1771 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1772 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1773 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1774 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1775 SiCl3CH3 methyltrichlorosilane 1A1C3v
1776 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1777 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1778 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1779 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1780 CH2FCH2CH2F 1,3-difluoropropane   
1781 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1782 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1783 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1784 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1785 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1786 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1787 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1788 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1789 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1790 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1791 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1792 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1793 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1794 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1795 C2H2N2O Furazan   
1796 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1797 NH3BF3 Amminetrifluoroboron 1A1C3v
1798 C6H2 hexatriyne 1ΣgD∞h
1799 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1800 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1801 C6H4 Benzyne 1A1C2v
1802 C6H5 phenyl 2A1C2v
1803 C6H5- phenyl anion 1A1C2v
1804 C6H6 Prismane   
1805 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1806 C6H6 2,4-Hexadiyne 1A1'D3h
1807 C6H6 Benzene 1A1gD6h
1808 C6H6 Benzvalene 1A1C2v
1809 C6H6 Dewar Benzene   
1810 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1811 C6H6 Trimethylenecycopropane 1A'D3h
1812 C6H7+ benzene, protonated 1A1C2v
1813 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1814 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1815 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1816 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1817 C6H8 1,4-Cyclohexadiene 1AgC2v
1818 C6H8 3-Methylenecyclopentene 1AC1
1819 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1820 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1821 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1822 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1823 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1824 C6H10 1,4-Hexadiene, (E)- 1AC1
1825 C6H10 1,4-Hexadiene, (Z)- 1AC1
1826 C6H10 1,5-Hexadiene 1AgC2
1827 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1828 C6H10 1-Hexyne 1A'Cs
1829 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1830 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1831 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1832 C6H10 2-Hexyne 1A'C1
1833 C6H10 3-Hexyne 1A1C2v
1834 C6H10 cyclohexene 1AC2
1835 C6H10 Cyclopentene, 1-methyl- 1AC1
1836 C6H10 Cyclopentene, 3-methyl- 1AC1
1837 C6H10 Cyclopentene, 4-methyl- 1AC1
1838 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1839 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1840 C6H12 (E)-2-Hexene 1AC1
1841 C6H12 (E)-3-methylpent-2-ene 1AC1
1842 C6H12 (E)-hex-3-ene 1AGCi
1843 C6H12 (Z)-3-methylpent-2-ene 1AC1
1844 C6H12 (Z)-hex-2-ene 1AC1
1845 C6H12 (Z)-hex-3-ene 1AC2
1846 C6H12 2,3-dimethylbut-1-ene 1A'C2
1847 C6H12 Cyclohexane 1A1gChair
1848 C6H12 Cyclohexane 1Atwist boat
1849 C6H12 Cyclopentane, methyl- 1AC1
1850 C6H12 Ethylcyclobutane 1AC1
1851 C6H12 hex-1-ene 1A'Cs
1852 C6H14 Butane, 2,2-dimethyl- 1A'C1
1853 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1854 C6H14 Hexane 1AgC2h
1855 C6H14 Pentane, 2-methyl- 1AC1
1856 C6H14 Pentane, 3-methyl- 1A'Cs
1857 C4N2 2-Butynedinitrile 1ΣgD∞h
1858 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1859 C4H2N2 Fumaronitrile 1AgC2h
1860 C2H2N4 sym-tetrazine 1AgD2h
1861 C3H3N3 1,3,5-Triazine 1A1'D3h
1862 CH3N5 5-Aminotetrazole 1AC1
1863 C4H4N2 1,3-Diazine 1A1C2v
1864 C4H4N2 Pyrazine 1AgD2h
1865 C4H4N2 Pyridazine 1A1C2v
1866 C4H4N2 Succinonitrile 1AgC2h
1867 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1868 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1869 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1870 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1871 C5H5N Pyridine 1A1C2v
1872 B3N3H6 borazine 1A1'D3h
1873 C5H6N+ Pyridinium 1A1C2v
1874 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1875 C5H7N (E)-2-Pentenenitrile 1A'Cs
1876 C5H7N (E)-3-Pentenenitrile 1AC1
1877 C5H7N (Z)-2-Pentenenitrile 1AC1
1878 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1879 C5H7N Cyclobutanecarbonitrile 1A'Cs
1880 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1881 C5H9N Butanenitrile, 2-methyl- 1AC1
1882 C5H9N Pentanenitrile 1A'Cs
1883 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1884 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1885 C5H11N Cyclopentanamine 1A'Cs
1886 C5H11N Piperidine 1A'NH equatorial
1887 C5H11N Piperidine 1A'NH axial
1888 C4H12N2 1,2-Butanediamine 1AC1
1889 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1890 Na2CO3 Sodium Carbonate 1A1C2v
1891 C2O4-- oxalate anion 1A1D2d
1892 MgSO4 Magnesium Sulfate 1A1C2v
1893 N2O4 Dinitrogen tetroxide 1AgD2d
1894 C3H2O3 vinylene carbonate   
1895 C2H2O4 Oxalic Acid 1AgC2h
1896 C2H3NO3 Oxamic acid 1A'H out
1897 C2H3NO3 Oxamic acid 1A'H in
1898 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1899 C2H4N2O2 Oxalamide 1AgC2h
1900 C2H4N2S2 Ethanedithioamide 1AGC2h
1901 C2H4CO3 Ethylene carbonate 1A1C2v
1902 C2H4CO3 Ethylene carbonate 1AC2
1903 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1904 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1905 C2H4O4 Formic acid dimer 1AGC2h
1906 C4H5NO 3-Methylisoxazole 1AC1
1907 C4H5NO Isoxazole, 5-methyl- 1AC1
1908 C4H5NS 4-Methylthiazole 1AC1
1909 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1910 C5H6O 2H-Pyran   
1911 C5H6O 2-methylfuran 1A'Cs
1912 C5H6O 3-Methylfuran 1A'Cs
1913 C5H6O Pentadienal   
1914 C5H6S Thiophene, 2-methyl- 1A'Cs
1915 C5H6S Thiophene, 3-methyl- 1A'Cs
1916 C4H6O2 γ–Butyrolactone 1AC1
1917 C4H6O2 2,3-Butanedione 1AgC2h
1918 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1919 C4H6O2 Crotonic Acid 1A'Cs
1920 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1921 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1922 C4H6OS Vinyl sulfoxide 1A'Cs
1923 CH6N4S Carbonothioic dihydrazide 1AC2
1924 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1925 C2H6N2O2 Dimethylnitroamine 1AC1
1926 C3H6O3 1,3,5-Trioxane 1A1C1
1927 C3H6S3 1,3,5-Trithiane 1A1C3v
1928 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1929 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1930 C4H7NO 2-Pyrrolidinone 1AC1
1931 C4H7NO Ethoxyacetonitrile 1A'Cs
1932 C4H7NO Methacrylamide 1AC1
1933 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1934 C3H7ONO Propyl nitrite 1A'Cs
1935 C3H7ONO Propyl nitrite 1AC1
1936 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1937 CH3CH(NH2)COOH Alanine 1AC1
1938 CH3NHCH2COOH Sarcosine 1AC1
1939 NH2CH2CH2COOH β–alanine 1AC1
1940 NH2COOC2H5 Urethane 1AC1
1941 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1942 C5H8O Cyclopentanone 1AC2
1943 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1944 C5H8O Methyl cyclopropyl ketone 1A'Cs
1945 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1946 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1947 NH2CONHC2H5 Urea, ethyl- 1AC1
1948 C4H8O2 1,3-Dioxane 1A'Cs
1949 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1950 C4H8O2 1,4-Dioxane 1AgC2h
1951 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1952 C4H8O2 Ethyl acetate 1A'Cs
1953 C4H8OS s-Ethyl thioacetate 1AC1
1954 C3H8O3 1,2,3-Propanetriol 1AC1
1955 C3H8O2S (Methylsulfonyl)ethane 1AC1
1956 C4H9NO Butanamide 1AC1
1957 C4H9NO Propanamide, 2-methyl- 1AC1
1958 C5H10O 2-Butanone, 3-methyl- 1AC1
1959 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1960 C5H10O 2-methylbutyraldehyde 1AC1
1961 C5H10O 2-Pentanone 1AC1
1962 C5H10O 3-Pentanone 1A1C2v
1963 C5H10O Cyclopentanol 1AC1
1964 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1965 C5H10O Pentanal 1A'C1
1966 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1967 C5H10S 3-Ethylthio-1-propene 1A'C1
1968 C5H10S Cyclopentanethiol 1AC1
1969 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1970 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1971 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1972 C4H10O2 1,3-Butanediol 1AC1
1973 C4H10O2 1,4-Butanediol 1AgC2h
1974 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1975 C4H10OS Diethyl sulfoxide 1AC1
1976 C4H10S2 1,4-Butanedithiol 1AgC2h
1977 C4H11NO Diethylhydroxylamine 1A'Cs
1978 C5H12O 1-Butanol, 2-methyl- 1AC1
1979 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1980 C5H12O 1-Pentanol 1A'Cs
1981 C5H12O 2-Butanol, 3-methyl- 1AC1
1982 C5H12O 2-Pentanol 1AC1
1983 C5H12O 3-Pentanol 1AC1
1984 C5H12O Butane, 1-methoxy- 1A'Cs
1985 C5H12O Propane, 1-ethoxy- 1A'Cs
1986 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1987 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1988 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1989 C5H12S 1-Pentanethiol 1A'C1
1990 C5H12S 1-Propanethiol, 2,2-dimethyl-   
1991 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1992 C5H12S Butane, 1-(methylthio)- 1A'Cs
1993 C5H12S Ethyl propyl sulfide 1A'Cs
1994 C5H12S Propane, 2-(ethylthio)- 1A'C1
1995 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1996 C4F2 difluorobutadiyne   
1997 ClCOClCO Oxalyl chloride 1AGC2h
1998 CF3CN Acetonitrile, trifluoro- 1A1C3v
1999 B2F4 Diboron tetrafluoride 1AGD2h
2000 B2Cl4 Diboron tetrachloride 1A1D2
2001 C2F4 Tetrafluoroethylene 1AgD2h
2002 C2ClF3 Ethene, chlorotrifluoro-   
2003 CF2CCl2 difluorodichloroethylene 1A1C2v
2004 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2005 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2006 C2Cl4 Tetrachloroethylene 1AgD2h
2007 C2Br4 tetrabromoethene   
2008 CF3OF Trifluoromethylhypofluorite 1A'Cs
2009 SiF5- silicon pentafluoride anion   
2010 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2011 PF5 Phosphorus pentafluoride 1A1'D3h
2012 AsF5 Arsenic pentafluoride 1A1'D3h
2013 PCl5 Phosphorus pentachloride 1A1'C4v
2014 SF5 Sulfur pentafluoride 2A1C4v
2015 SF5+ pentafluoro sulfur cation 1A1'D3h
2016 BrF5 bromine pentafluoride 1A1C4v
2017 ClF5 chlorinepentafluoride 1A1C4v
2018 IF5 pentafluoroiodine   
2019 CF3CHO trifluoroacetaldehyde 1A'Cs
2020 CCl3CHO trichloroacetaldehyde 1A'Cs
2021 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2022 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2023 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2024 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2025 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2026 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2027 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2028 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2029 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2030 CF3COOH trifluoroacetic acid 1A'Cs
2031 C4H3ClO Furan, 2-chloro 1A'Cs
2032 C4H3ClO Furan,3-chloro 1A'Cs
2033 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2034 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2035 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2036 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2037 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2038 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2039 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2040 C5H11Cl Pentane, 1-chloro- 1A'Cs
2041 C4H8O2 Butanoic acid 1AC1
2042 C7H7 cycloheptatrienyl radical 2A2C2v
2043 C7H7+ cycloheptatrienyl cation 1A1'D7h
2044 C6H5CH3 toluene 1A'Cs
2045 C7H8 Norbornadiene 1A1C2v
2046 C7H12 Norbornane 1A1C2v
2047 C7H14 cycloheptane 1AC2
2048 C7H16 2-methylhexane 1AC1
2049 C7H16 3-methylhexane 1AC1
2050 C7H16 heptane 1A1C2v
2051 CH(CN)3 tricyanomethane   
2052 HN=C=C(CN)2 Dicyanoketenimine   
2053 C6H5NH2 aniline 1A'Cs
2054 C6H15N triethylamine 1AC3
2055 C4H2O3 Maleic Anhydride 1A1C2v
2056 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2057 C5H4O2 furfural 1A'OCCO cis
2058 C5H4O2 furfural 1A'OCCO trans
2059 C5H5NO 2(1H)-Pyridinone 1A'Cs
2060 C5H5NO 2(3H)-Pyridinone 1ACs
2061 C5H5NO 2(5H)-Pyridinone 1A'Cs
2062 C5H5NO 2-Pyridinol 1A'Cs
2063 C5H5NO 3(2H)-Pyridinone 1A'Cs
2064 C5H5NO 3(4H)-Pyridinone 1A'C1
2065 C5H5NO 3(6H)-Pyridinone 1A'Cs
2066 C5H5NO 3-Pyridinol 1A'Cs
2067 C5H5NO 4(1H)-Pryidinone 1A'Cs
2068 C5H5NO 4(3H)-Pryidinone 1A'Cs
2069 C5H5NO 4-Pyridinol 1A'Cs
2070 C6H5OH phenol 1A'Cs
2071 C6H6O 2,5-Cyclohexadienone 1A1C2v
2072 HO2CCHNH2CH2OH Serine 1AC1
2073 C5H8O2 Acetylacetone 1AC2
2074 C7H10 Norbornene   
2075 C6H10O cyclohexanone 1A'Cs
2076 C6H12O Oxepane   
2077 C3H7OC3H7 di-n-propyl ether 1A1C2v
2078 C3H7OC3H7 di-n-propyl ether 1AC2
2079 F2CCCF2 tetrafluoroallene   
2080 CF3COO- trifluoro acetate anion 1A'Cs
2081 CF3COF trifluoroacetyl fluoride 1A'Cs
2082 PF6 Hexafluorophosphate neutral 2B2C2v
2083 PF6- Hexafluorophosphate ion 1A1GOh
2084 SF6 Sulfur Hexafluoride 1A1GOh
2085 SeF6 Selenium hexafluoride 1A1GOh
2086 SF5Cl sulfur chloropentafluoride 1A1C4v
2087 CF3CHF2 pentafluoroethane 1A'Cs
2088 C6H5F Fluorobenzene 1A1C2v
2089 C6H5Cl chlorobenzene 1A1C2v
2090 C6H5Br bromobenzene 1A1C2v
2091 C8H6 Calicene 1A1C2v
2092 C6H5CCH phenylacetylene 1A1C2v
2093 C8H6 benzocyclobutadiene 1A1C2v
2094 C8H6 Pentalene 1AgC2h
2095 C6H5CHCH2 Styrene 1A'Cs
2096 C8H8 cubane 1A1GOh
2097 C8H8 cyclooctatetraene 1A1D2d
2098 C6H5CH2CH3 Ethylbenzene 1A'Cs
2099 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2100 C8H14 Bicyclo[2.2.2]octane 1A1D3
2101 C8H16 cyclooctane 1A1D4d
2102 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2103 C8H18 Octane 1AGC2h
2104 C6H5CN phenyl cyanide 1A1C2v
2105 C6H12N2 Triethylenediamine 1A1'D3h
2106 C6H12N2 Triethylenediamine 1A1D3
2107 S4N4 Tetrasulfur tetranitride   
2108 S8 Octasulfur 1A1D4d
2109 C6H4O2 parabenzoquinone 1AgD2h
2110 C6H5CHO benzaldehyde 1A'Cs
2111 C6H5OCH3 Anisole 1A'Cs
2112 C5H9NO2 Proline 1AC1
2113 C6H12O2 Methyl pivalate 1AC1
2114 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2115 C4F4 tetrafluorcyclobutadiene 1AGC2h
2116 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2117 CF3CF2Cl pentafluorochloroethane 1A'Cs
2118 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2119 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2120 C2F6 hexafluoroethane 1A1gD3d
2121 C2Cl6 hexachloroethane 1A1gD3d
2122 C6H4F2 orthodifluorobenzene 1A1C2v
2123 C6H4F2 1,4-difluorobenzene 1AgD2h
2124 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2125 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2126 C6H4Cl2 1,4-dichlorobenzene   
2127 C6H5NO nitrosobenzene 1A'Cs
2128 C9H8 Indene 1A'Cs
2129 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2130 C9H12 n-propyl benzene 1A'Cs
2131 C9H20 Nonane 1A1C2v
2132 C(CN)4 tetracyanomethane 1A1Td
2133 C5H4N4 purine 1ACs
2134 C8H7N Indole 1A'Cs
2135 C3H3N3O3 cyanuric acid 1A1'D3h
2136 C6H5NO2 Nitrobenzene 1A1C2v
2137 C6H5COOH benzoic acid 1A'Cs
2138 CH3COC6H5 acetophenone 1AC1
2139 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2140 C3F6 hexafluoropropene   
2141 C6H3F3 Benzene trifluoride 123 1A1C2v
2142 C8H18O 1-Octanol   
2143 C10H8 Azulene 1A1C2v
2144 C10H8 naphthalene 1AgD2h
2145 C10H10 bullvalene   
2146 C10H16 adamantane 1A1Td
2147 C6N4 Tetracyanoethylene 1AGD2h
2148 C10H22 Decane 1AGC2h
2149 C4F6 perfluorobutadiene 1AgC2h
2150 C4F6 perfluorobutadiene 1AC2
2151 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2152 C3F8 perfluoropropane 1A1C2v
2153 B12H12-- Dodecahydrododecaborate(2-)   
2154 C12H8 biphenylene 1AgD2h
2155 C12H10 Heptalene 1AC2
2156 C6H12O6 Inositol 1A1GD3d
2157 C6F6 hexafluorobenzene 1A1GD6h
2158 S2F10 disulphur decafluoride   
2159 C13H10 Fluorene   
2160 C14H10 Anthracene 1AgD2h
2161 C14H14 Bibenzyl 1AC2
2162 C12H10N2 azobenzene 1AGC2h
2163 C6H5COC6H5 benzophenone 1AC2
2164 C16H10 Pyrene 1AgD2h
2165 C19H16 Triphenylmethane 1AC3
2166 C24H12 Coronene 1A1GD6h
2167 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H3+ hydrogen trimer cation h3+  
5 HeH Helium hydride heh  
6 Na Sodium atom na  
7 Na+ Sodium atom cation na+  
8 Cu Copper atom cu  
9 NaH+ sodium hydride cation nah+  
10 Mg+ Magnesium atom cation mg+  
11 Zn- Zinc atom anion zn-  
12 Zn+ Zinc atom cation zn+  
13 AlH4- Aluminum tetrahydride anion alh4-  
14 Ti- Titanium atom anion ti-  
15 Ti+ Titanium atom cation ti+  
16 Sn Tin atom sn  
17 Sn+ Tin cation sn+  
18 SiH4+ Silane cation sih4+  
19 SnH4 Stannane snh4  
20 Sb Antimony atom sb  
21 SbH Antimony monohydride sbh  
22 SbH3 Stibine sbh3  
23 Cr Chromium atom cr  
24 Te Tellurium atom te  
25 Te+ Tellurium atom cation te+  
26 TeH Telluryl radical teh  
27 H2Te Hydrogen Telluride h2te  
28 Mn Manganese atom mn  
29 I- Iodine atom anion iodine-  
30 I+ Iodine atom cation iodine+  
31 H2F+ dihydrogen fluoride cation h2f+  
32 Fe Iron atom fe  
33 Xe Xenon atom xe  
34 XeH+ Xenon, protonated xeh+  
35 Co Cobalt atom cobalt  
36 Ni Nickel atom ni  
37 NaLi+ lithium sodium cation lina+  
38 Na2+ sodium diatomic cation na2+  
39 Cu2 Copper diatomic cu2  
40 NaMg Sodium Magnesium namg  
41 CuCH3 monomethyl copper cuch3  
42 TiN Titanium mononitride tin  
43 SbN Antimony nitride sbn  
44 LiO+ lithium oxide cation lio+  
45 NaO+ sodium oxide cation nao+  
46 KO+ Potassium monoxide cation ko+  
47 TeO Tellurium monoxide teo  
48 Te2 Tellurium diatomic te2  
49 CaOH Calcium monohydroxide caoh  
50 H2ONH3 Water Ammonia Dimer h2onh3  
51 KF Potassium Fluoride kf  
52 NaCl+ sodium chloride cation nacl+  
53 KCl Potassium Chloride kcl  
54 NaBr- sodium bromide anion nabr-  
55 NaBr+ sodium bromide cation nabr+  
56 KBr Potassium Bromide kbr  
57 KI Potassium Iodide ki  
58 MgCl+ magnesium monochloride cation mgcl+  
59 ZnF- Zinc monofluoride anion znf-  
60 ZnF+ Zinc monofluoride cation znf+  
61 AlI Aluminum monoiodide ali  
62 SbF Antimony monofluoride sbf  
63 SbCl Antimony monochloride sbcl  
64 IO Iodine monoxide io  
65 HOI Hypoiodous acid hoi  
66 FHF Hydrogen difluoride fhf  
67 H2F2 Hydrogen fluoride dimer h2f2  
68 SiH3I Silyl Iodide sih3i  
69 CuCN Copper cyanide cucn  
70 N3- azide anion n3-  
71 HCNN diazomethyl radical hcnn  
72 NH2BHNH2 diaminoborane nh2bhnh2  
73 NH2CH2NH3+ diaminoethane, protonated pdam  
74 SCN- thiocyanide anion scn-  
75 SCTe Carbon sulfide Telluride scte  
76 TeO2 Tellurium Dioxide teo2  
77 CS2H+ Carbon disulfide, protonated cs2h+  
78 HCO2- formate anion hco2-  
79 HNNO nitrosoazane hnno  
80 CH3CO- Acetyl anion ch3co-  
81 CH3OO methylperoxy radical ch3oo  
82 NH3CHO+ Formamide, N-Protonated nh3cho+  
83 CaF2 Calcium difluoride caf2  
84 INO Nitrosyl iodide ino  
85 I3- triiodide i3-  
86 CH2ClI chloroiodomethane ch2cli  
87 CH2BrI bromoiodomethane ch2bri  
88 CH2CHF+ fluoroethene cation ch2chf+  
89 C2H3I Vinyl iodide c2h3i  
90 CH3SiFH2 fluoromethylsilane ch3sifh2  
91 XeF2 Xenon difluoride xef2  
92 B(CH3)3 trimethylborane bme3  
93 SiH(CH3)3 trimethylsilane trimsi  
94 HCCCN Cyanoacetylene hcccn  
95 C3H7N Azetidine azet  
96 Li2O2 dilithium dioxide li2o2  
97 Na2O2 disodium dioxide na2o2  
98 CO3 Carbon trioxide co3  
99 CO3-- carbonate co3--  
100 TeO3 Tellurium trioxide teo3  
101 C2H2CO cyclopropenone c2h2co  
102 HCCCHO 2-propynal hcccho  
103 C2H2O2+ Ethanedial cation c2h2o2+  
104 H2CS3 thiocarbonic acid h2cs3  
105 CH3COO- acetate anion ch3coo-  
106 C3H4O allenol c9000071  
107 NH2CONH2+ Urea cation urea+  
108 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
109 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
110 CH3COHCH3+ acetone, protonated acetoneh+  
111 CH3SCH2CH3 Ethane, (methylthio)- etsme  
112 H2OCH3OCH3 water dimethylether dimer h2och3och3  
113 Na2F2 Sodium Fluoride Dimer na2f2  
114 AlBr3 Aluminum Bromide albr3  
115 ClO3 Chlorine trioxide clo3  
116 ClO3- chlorate anion clo3-  
117 BrO3- Bromate anion bro3-  
118 SbF3 Antimony Trifluoride sbf3  
119 SbCl3 Antimony Trichloride sbcl3  
120 AsBr3 Arsenic tribromide asbr3  
121 IF3 iodone trifluoride if3  
122 CHF2I difluoroiodomethane chf2i  
123 CHFClI fluorochloroiodomethane chfcli  
124 CHCl2I dichloroiodomethane chcl2i  
125 CHI3 Iodoform chi3  
126 C2H2Br2 1,1-dibromoethene c2h2br2  
127 CH2FCHO Fluoroacetaldehyde ch2fcho  
128 CH2CFCH3 2-fluoropropene 2fpro  
129 C3H9O+ trimethyl oxonium cation c3h9o+  
130 C5H7 1,3-pentadienyl radical pdyl  
131 CH3CCCH2CH3 2-Pentyne 2pentyne  
132 C5H10 Cyclopentane c287923  
133 Si(CH3)4 tetramethylsilane tms  
134 C2H3N3 1H-1,2,4-Triazole c288880  
135 C4H5N 2H-pyrrole pyrrole2  
136 C4H5N 3H-pyrrole pyrrole3  
137 CH2CHCH2CN Allylcyanide ch2chch2cn  
138 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
139 PO4--- phosphate po4---  
140 SO4-- sulfate so4--  
141 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
142 CH3C(O)OO acetyl peroxy radical ch3coo2  
143 C4H4O+ Furan cation furan+  
144 C3H4O2 propanedial propanedial  
145 C3H4O2 propenalol propenalol  
146 C4H6O cis-2-butenal butenal2c  
147 C4H6O Furan, 2,5-dihydro- furan25h  
148 C4H8O Furan, tetrahydro- thf  
149 C4H10O+ 1-Butanol cation butanol1+  
150 ClO4- perchlorate anion clo4-  
151 BF4- tetrafluoroboron anion bf4-  
152 CCl4+ Carbon tetrachloride cation ccl4+  
153 CFClBrI fluorochlorobromoiodomethane cfclbri  
154 CF2I2 difluorodiiodomethane cf2i2  
155 CCl2I2 dichlorodiiodomethane ccl2i2  
156 CBr3I tribromoiododmethane cbr3i  
157 CI4 tetraiodomethane ci4  
158 SiI4 silicon tetraiodide sii4  
159 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
160 CHClCCHCl 1,3-dichloroallene chclcchcl  
161 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
162 NH3BCl3 Amminetrichloroboron nh3bcl3  
163 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
164 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
165 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
166 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
167 C4H9F 1-fluorobutane butaf1  
168 CH3CHFCH2CH3 2-fluorobutane butaf2  
169 XeF4 Xenon tetrafluoride xef4  
170 C6H6 3,4-Dimethylenecyclobutene cb34m  
171 C6H6+ Benzene cation c6h6+  
172 C6H8 1,3-Cyclohexadiene cyhexadiene13  
173 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
174 C6H12 2,3-dimethyl-but-2-ene tmeet  
175 C6H12 3-methylenepentane c760214  
176 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
177 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
178 C5H5N E-2,4-pentadienenitrile bdcn  
179 C6H6 Fulvene fulvene  
180 Li2CO3 Lithium Carbonate li2co3  
181 C4H4O2 2(5H)-Furanone furanone  
182 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
183 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
184 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
185 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
186 HCONH2CN2H4 formamide aminomethanimine dimer d13  
187 C5H12S 2-Butanethiol, 2-methyl- c1679090  
188 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
189 C2F4+ Tetrafluoroethylene cation c2f4+  
190 C2FCl3 fluorotrichloroethene c2fcl3  
191 SbCl5 Antimony pentachloride sbcl5  
192 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
193 C6H5CH2 benzyl radical benzyl  
194 C7H8 cycloheptatriene cht  
195 C7H8 Quadricyclane qucy  
196 C6H7N 2-Methylpyridine mp  
197 C6H13N 2-Methylpiperidine pip2m  
198 C6H13N cyclohexanamine cham  
199 N2O5 Dinitrogen pentoxide n2o5  
200 C6H5O phenoxy radical phenoxy  
201 C6H6O 2,4-Cyclohexadienone c24599573  
202 C6H5SH Benzenethiol phsh  
203 C4H8O2S Sulfolane sulfolane  
204 CH(C2H3)3 trivinyl methane tvm  
205 C6H12O hexanal c6h12o  
206 CF3COCl trifluoroacetyl chloride cf3cocl  
207 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
208 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
209 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
210 CCl3CHCl2 pentachloroethane ccl3chcl2  
211 CH3C6H4CH3 meta-xylene mxylene  
212 CH3C6H4CH3 paraxylene pxylene  
213 C4O4-- squarate dianion c4o4--  
214 C4H4N2O2 Uracil uracil  
215 C6H12O2 Hexanoic acid hexa  
216 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
217 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
218 IF7 Iodine heptafluoride if7  
219 C6H4F2 metadifluorobenzene mdfb  
220 C6N4- tetracyanoethylene anion tcne-  
221 Fe(CO)5 Iron pentacarbonyl ipc  
222 Fe(C5H5)2 ferrocene fecp2  
223 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
224 C12H8 Acenaphthylene acenaph  
225 C12H10 biphenyl biphenyl  
226 C14H10 Phenanthrene phenanthrene  
227 C18H12 Tetracene tetracene