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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 PBEPBE /6-311G*

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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 CaH2 Calcium Hydride 1A1C2v
66 ZnH2 Zinc hydride 1ΣgD∞h
67 B Boron atom 2PKh
68 B Boron atom 4PKh
69 B- Boron atom anion 3PKh
70 B+ Boron atom cation 1SKh
71 Al Aluminum atom 2PKh
72 Al- Aluminum atom anion 3PKh
73 Al+ Aluminum atom cation 1SKh
74 Sc Scandium atom 2DKh
75 Sc+ Scandium cation 3DKh
76 Ga Gallium atom 2P 
77 Ga- Gallium atom anion 3POh
78 Ga+ Gallium atom cation 1S 
79 BH Boron monohydride 1ΣC∞v
80 BH Boron monohydride 3ΠC∞v
81 BH- boron monohydride anion 2ΠC∞v
82 BH- boron monohydride anion 4ΣC∞v
83 BH+ boron monohydride cation 2ΣC∞v
84 AlH aluminum monohydride 1ΣC∞v
85 AlH- aluminum monohydride anion 2ΠC∞v
86 AlH+ aluminum monohydride cation 2ΣC∞v
87 ScH Scandium monohydride 1ΣC∞v
88 ScH+ Scandium monohydride cation 2ΣC∞v
89 GaH Gallium monohydride 1ΣC∞v
90 GaH+ Gallium monohydride cation 2ΣC∞v
91 BH2 boron dihydride 2A1C2v
92 BH2- boron dihydride anion 3B1C2v
93 BH2- boron dihydride anion 1A1C2v
94 BH2+ Boron dihydride cation 1ΣgD∞h
95 AlH2 aluminum dihydride 2A1C2v
96 AlH2- aluminum dihydride anion 1A1C2v
97 AlH2+ aluminum dihydride cation 1ΣgD∞h
98 BH3 boron trihydride 1A1'D3h
99 BH3- boron trihydride anion 2A2"D3h
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 anion 2A1C3v
162 CH4+ Methane cation 2B1C2v
163 CH4+ Methane cation 2T2Td
164 CH4+ Methane cation 2B2D2d
165 CHD3 methane-d3 1A1C3v
166 SiH2D2 silane-d2   
167 SiH4 Silane 1A1Td
168 GeH4 Germane 1A1Td
169 SiH5+ Silane, protonated   
170 N Nitrogen atom 4SKh
171 N- Nitrogen atom anion 3SKh
172 N+ Nitrogen atom cation 3PKh
173 P Phosphorus atom 4SKh
174 P- Phosphorus atom anion 3PKh
175 P+ Phosphorus atom cation 3PKh
176 V Vanadium atom 4FKh
177 V+ Vanadium atom cation 5DKh
178 As Arsenic atomic 4SKh
179 As- Arsenic anion 3PKh
180 As+ Arsenic cation 3PKh
181 NH Imidogen 3Σ-C∞v
182 NH Imidogen 1Σ+C∞v
183 NH- Imidogen anion 2ΠC∞v
184 NH+ imidogen cation 2ΠC∞v
185 PH phosphorus monohydride 3Σ-C∞v
186 PH phosphorus monohydride 1ΔC∞v
187 PH- phosphorus monohydride anion 2ΠC∞v
188 PH+ phosphorus monohydride cation 2ΠC∞v
189 AsH Arsenic monohydride 3ΣC∞v
190 AsH Arsenic monohydride 1ΣC∞v
191 AsH+ Arsenic monohydride cation 2ΠC∞v
192 ND2 Amidogen-d2 2B1C2v
193 NH2 Amino radical 2B1C2v
194 NH2- amino anion 1A1C2v
195 NH2+ Amino cation 3B1C2v
196 NH2+ Amino cation 1A1C2v
197 PH2 Phosphino radical 2B1C2v
198 PH2- Phosphino anion 1A1C2v
199 PH2+ Phosphino cation 1A1C2v
200 AsH2 Arsenic dihydride 2A1C2v
201 AsH2+ Arsenic dihydride cation 1A1C2v
202 ND3 Ammonia-d3 1A1C3v
203 NH3 Ammonia 1A1C3v
204 NH3- Ammonia anion 2A1C3v
205 NH3+ ammonia cation 2A2"D3h
206 PH3 Phosphine 1A1C3v
207 PH3+ Phosphine cation 2A1C3v
208 AsH3 Arsine 1A1C3v
209 AsH3+ Arsine cation 2A1C3v
210 AsH4+ Arsonium   
211 NH4 Ammonium radical   
212 NH4+ ammonium cation 1A1Td
213 PH4 Phosphoranyl radical   
214 PH4+ phosphonium cation   
215 O Oxygen atom 3SKh
216 O- Oxygen atom anion 2PKh
217 O+ Oxygen atom cation 4SKh
218 S Sulfur atom 3PKh
219 S Sulfur atom   
220 S- Sulfur atom anion 2PKh
221 S+ Sulfur atom cation 4SKh
222 Se Selenium atom 3PKh
223 Se- Selenium atom anion 2PKh
224 Se+ Selenium atom cation 4SKh
225 DO Hydroxyl-d 2ΠC∞v
226 OH Hydroxyl radical 2ΠC∞v
227 OH- hydroxide anion 1ΣC∞v
228 OH+ hydoxyl cation 3ΣC∞v
229 OH+ hydoxyl cation 1ΣC∞v
230 DS Mercapto-d 2ΠC∞v
231 HS Mercapto radical 2ΠC∞v
232 HS- mercapto anion 1ΣC∞v
233 HS+ sulfur monohydride cation 3ΣC∞v
234 CrH Chromium hydride 6ΣC∞v
235 CrH+ Chromium hydride cation 5ΣC∞v
236 HSe Selenium monohydride 2ΠC∞v
237 HSe- selenium monohydride anion 1ΣC∞v
238 HSe+ selenium monohydride cation 3ΣC∞v
239 HSe+ selenium monohydride cation 1ΣC∞v
240 D2O Deuterium oxide 1A1C2v
241 H2O Water 1A1C2v
242 H2O- water anion 2A1C2v
243 H2O- water anion 2A'Cs
244 H2O+ water cation 2B1C2v
245 HDO Water-d1 1A1C2v
246 D2S Hydrogen sulfide-d2 1A1C2v
247 H2S Hydrogen sulfide 1A1C2v
248 H2S- Hydrogen sulfide anion 2A'Cs
249 H2S+ Hydrogen sulfide cation 2B1C2v
250 H2Se Hydrogen selenide 1A1C2v
251 H2Se+ Hydrogen selenide cation 2B1C2v
252 H3O+ hydronium cation 1A1C3v
253 H3S+ Sulfonium cation 1A1C3v
254 H3Se+ Hydrogen Selenide, protonated 1A1C3v
255 F Fluorine atom 2PKh
256 F- Fluorine atom anion 1SKh
257 F+ Fluorine atom cation 3SKh
258 F+ Fluorine atom cation 1DKh
259 Cl Chlorine atom 2PKh
260 Cl- Chlorine atom anion 1SKh
261 Cl+ Chlorine atom cation 3PKh
262 Cl+ Chlorine atom cation 1DKh
263 Br Bromine atom 2PKh
264 Br- Bromine atom anion 1SKh
265 Br+ Bromine atom cation 3PKh
266 I Iodine atom 2PKh
267 DF Hydrofluoric acid-d 1ΣC∞v
268 HF Hydrogen fluoride 1ΣC∞v
269 HF- hydrogen fluoride anion 2ΣC∞v
270 HF+ hydrogen fluoride cation 2ΠC∞v
271 DCl Hydrochloric acid-d 1ΣC∞v
272 HCl Hydrogen chloride 1ΣC∞v
273 HCl- hydrogen chloride anion 2ΣC∞v
274 HCl+ hydrogen chloride cation 2ΠC∞v
275 HBr hydrogen bromide 1ΣC∞v
276 HBr- hydrogen bromide anion 2ΣC∞v
277 HBr+ hydrogen bromide cation 2ΠC∞v
278 HI Hydrogen iodide 1ΣC∞v
279 HI+ Hydrogen iodide cation   
280 H2F+ dihydrogen fluoride cation 1A1C2v
281 H2Cl+ dihydrogen monochloride cation 1A1C2v
282 H2Br+ protonated hydrogen bromide 2A1C2v
283 H2I+ Iodonium   
284 Ne Neon atom 1SKh
285 Ne Neon atom   
286 Ne- Neon atom anion 2SKh
287 Ne+ Neon atom cation 2PKh
288 Ar Argon atom 1SKh
289 Ar- Argon atom anion 2SKh
290 Ar+ Argon atom cation 2PKh
291 Kr Krypton atom 1SKh
292 Kr+ Krypton cation 2PKh
293 HeLi+ Helium Lithium cation   
294 NeH neon hydrogen 2ΣC∞v
295 NeH+ neon hydrogen cation 1ΣC∞v
296 ArH+ Argon hydride cation 1ΣC∞v
297 KrH+ Protonated Krypton 1ΣC∞v
298 H2Ar H2 Ar dimer 1ΣC∞v
299 Li2 Lithium diatomic 1ΣgD∞v
300 Li2- lithium diatomic anion 2ΣuD∞h
301 Li2+ lithium diatomic cation 2ΣgD∞h
302 NaLi lithium sodium 1ΣC∞v
303 NaLi- lithium sodium anion 2ΣC∞v
304 NaLi+ lithium sodium cation 2ΣC∞v
305 LiK Lithium Potassium 1ΣC∞v
306 Na2 Sodium diatomic 1ΣgD∞h
307 Na2- sodium diatomic anion 2ΣuD∞h
308 Na2+ sodium diatomic cation 2ΣgD∞h
309 NaK Sodium Potassium 1ΣC∞v
310 NaK+ Sodium Potassium diatomic cation 1
311 K2 Potassium diatomic 1ΣgD∞h
312 Cu2 Copper diatomic 1ΣgD∞h
313 LiBe Lithium Beryllium 2ΣC∞v
314 LiMg Lithium magnesium 2ΣC∞v
315 NaBe Sodium Beryllium 2ΣC∞v
316 NaMg Sodium Magnesium 2ΣC∞v
317 Be2 Beryllium diatomic 1ΣgD∞h
318 Be2 Beryllium diatomic 3ΠgD∞h
319 Be2- Beryllium diatomic anion 2ΠuD∞h
320 Be2+ Beryllium diatomic cation 2ΣuD∞h
321 BeMg Beryllium Magnesium 1ΣC∞v
322 Mg2 Magnesium diatomic 1ΣgD∞h
323 Mg2- magnesium diatomic anion 2ΠUD∞h
324 Mg2+ magnesium diatomic cation 2ΣuD∞h
325 Ca2 Calcium diatomic 1ΣGD∞h
326 LiB Lithium boride 3ΠC∞v
327 LiAl Lithium Aluminum   
328 NaAl Sodium aluminum 1ΣC∞v
329 BeB Beryllium monoboride 2ΠC∞v
330 B2 Boron diatomic 3ΣgD∞h
331 B2 Boron diatomic 1ΣgD∞h
332 B2 Boron diatomic 5ΣuD∞h
333 B2- Boron diatomic anion 4ΣgD∞h
334 B2+ Boron diatomic cation 2ΠD∞h
335 BAl Boron Aluminum 3ΣC∞v
336 Al2 Aluminum diatomic 3ΣgD∞h
337 Al2 Aluminum diatomic 1ΣgD∞h
338 Al2- aluminum diatomic anion 4ΣgD∞h
339 Al2+ aluminum diatomic cation 2ΣgD∞h
340 BGa Boron Gallium 3ΣC∞v
341 AlGa Aluminum Gallium 3ΣC∞v
342 AlGa Aluminum Gallium 1ΣC∞v
343 Ga2 Gallium diatomic 3Piu 
344 HBBH Diborane(2) 3ΣGD∞h
345 LiBH4 Lithium borohydride 1A1C3v
346 B2H4 Diborane(4) D2d 1A1D2d
347 HBHHBH Diborane(4) C2V 1A1C2v
348 B2H6 Diborane 1AgD2h
349 B2H6+ Diborane cation   
350 Al2H6 dialane 1AGD2h
351 Ga2H6 digallane 1AGD2h
352 LiC Lithium Carbide 4ΣC∞v
353 BeC Beryllium Carbide 3Σ-C∞v
354 BeC Beryllium Carbide   
355 CaC Calcium monocarbide   
356 BC boron monocarbide 4Σ-C∞v
357 BC boron monocarbide 2ΠC∞v
358 BC- boron monocarbide anion 3ΠuC∞v
359 BC- boron monocarbide anion 1Σg+C∞v
360 BC+ boron monocarbide cation 3ΣC∞v
361 BC+ boron monocarbide cation 1ΣC∞v
362 AlC Aluminum carbide 4ΣC∞v
363 BSi Boron silicide 4ΣC∞v
364 BSi Boron silicide 2ΣC∞v
365 C2 Carbon diatomic 1Σg+D∞h
366 C2 Carbon diatomic 3ΠuD∞h
367 C2- carbon diatomic anion 2ΣgD∞h
368 C2+ carbon diatomic cation 4ΣgD∞h
369 C2+ carbon diatomic cation 2ΠD∞h
370 SiC silicon monocarbide 3ΣC∞v
371 SiC silicon monocarbide 1ΣC∞v
372 SiC- silicon monocarbide anion 2ΣgC∞v
373 SiC+ silicon monocarbide cation 2ΠC∞v
374 Si2 Silicon diatomic 3ΣgD∞h
375 Si2 Silicon diatomic 1ΣgD∞h
376 Si2- silcon diatomic anion 2ΣgD∞h
377 Si2+ silcon diatomic cation 2ΠD∞h
378 GeC Germanium monocarbide 1ΣC∞v
379 GeC Germanium monocarbide   
380 SiGe Silicon Germanium   
381 Ge2 Germanium diatomic 3ΣgD∞h
382 Ge2 Germanium diatomic 1ΣGD∞h
383 C2H Ethynyl radical 2ΣC∞v
384 C2H Ethynyl radical   
385 C2H- Ethynyl anion 1ΣC∞v
386 C2H+ Ethynyl cation 3ΠC∞v
387 C2H+ Ethynyl cation 1ΣC∞v
388 ZnCH2 Zinc methylene 3B1C2v
389 ZnCH2 Zinc methylene 1A1C2v
390 ZnCH2 Zinc methylene 1A'Cs
391 C2H2 Acetylene 1ΣgD∞h
392 C2H2+ acetylene cation 2ΠuD∞h
393 C2H2+ acetylene cation   
394 CCH2 vinylidene 1A1C2v
395 CCH2 vinylidene 3B2C2v
396 H2CC- vinylidene anion   
397 HCCH- acetylene anion   
398 HCCH- acetylene anion   
399 Si2H2 disilyne   
400 Si2H2 disilyne   
401 Si2H2 disilyne   
402 Si2H2 disilyne   
403 CH3Li methyl lithium 1A1C3v
404 CuCH3 monomethyl copper 1A1C3v
405 ZnCH3 Zinc monomethyl 2A1C3v
406 CH2BH methyleneborane 1A1C2v
407 C2H3 vinyl 2A'Cs
408 C2H3- vinyl anion 1A'Cs
409 C2H3+ vinyl cation 1A1C2V bridging H
410 C2H3+ vinyl cation 1A1C2V HCCH2
411 C2H4 Ethylene 1AgD2h
412 C2H4- Ethylene anion 2B2gD2h
413 C2H4- Ethylene anion 2AgC2h
414 C2H4+ Ethylene cation 2B3uD2h
415 C2H4+ Ethylene cation 2B3D2
416 CH3CH methylmethylene 3A"Cs
417 CH2SiH2 silaethylene 1A1C2v
418 Si2H4 Disilene   
419 Si2H4 Disilene   
420 Si2H4 Disilene   
421 CH3BH2 methylborane 1A'Cs
422 C2H5 Ethyl radical 2A'Cs
423 C2H5- Ethyl anion 1A'Cs
424 C2H5+ Ethyl cation 1A1C2v
425 C2H6 Ethane 1A1gD3d
426 C2H6 Ethane 1A1'D3h
427 C2H6+ ethane cation 2BgC2h
428 C2H6+ ethane cation 2AgCi
429 CH3SiH3 methyl silane 1A1C3
430 Si2H6 disilane 1EuD3d
431 GeH3CH3 methyl germane 1A1C3v
432 C2H7+ Ethane, protonated 1AC2
433 LiN Lithium Nitride 3ΣC∞v
434 LiN Lithium Nitride 1ΣC∞v
435 LiN+ Lithium Nitride cation 4ΣC∞v
436 LiP Lithium monophosphide   
437 LiP Lithium monophosphide   
438 BeN Beryllium mononitride 4ΣC∞v
439 BeN Beryllium mononitride 2ΠC∞v
440 BeN- Beryllium mononitride anion 1ΣC∞v
441 BeN+ Beryllium mononitride cation 3ΣC∞v
442 BeN+ Beryllium mononitride cation 1ΣC∞v
443 MgN Magnesium Nitride   
444 MgN Magnesium Nitride   
445 BN- boron nitride anion 2ΣC∞v
446 AlN- aluminum mononitride anion 2ΣC∞v
447 AlN+ aluminum mononitride cation 2ΠC∞v
448 BP Boron monophosphide 3ΠC∞v
449 BP Boron monophosphide 1ΣC∞v
450 AlP Aluminum monophosphide 3ΣC∞v
451 AlP Aluminum monophosphide 3ΠC∞v
452 AlP Aluminum monophosphide 1ΣC∞v
453 GaN Gallium mononitride 3ΠC∞v
454 GaN Gallium mononitride 1ΣC∞v
455 GaP Gallium monophosphide 3ΣC∞v
456 GaP Gallium monophosphide 1ΣC∞v
457 GaAs Gallium arsenide 3Π 
458 GaAs Gallium arsenide 1Σ 
459 BN boron nitride 3ΠC∞v
460 BN boron nitride 1ΣC∞v
461 BN+ boron nitride cation 2ΠC∞v
462 AlN Aluminum nitride 3ΠiC∞v
463 AlN Aluminum nitride 1ΣC∞v
464 CN Cyano radical 2ΣC∞v
465 CN- cyanide anion 1ΣC∞v
466 CN+ Cyano cation 1ΣC∞v
467 CP Carbon monophosphide 2ΣC∞v
468 CP- carbon monophosphide anion 1ΣC∞v
469 CP+ carbon monophosphide cation 3ΣC∞v
470 CP+ carbon monophosphide cation 1ΣC∞v
471 SiN Silicon nitride 2ΣC∞v
472 SiN- silicon mononitride anion 1ΣC∞v
473 SiN+ silicon mononitride cation 3ΠC∞v
474 SiP Silicon monophosphide 2ΠC∞v
475 SiP- Silicon monophosphide anion 1ΣC∞v
476 SiP+ Silicon monophosphide cation 3ΣC∞v
477 SiP+ Silicon monophosphide cation 1ΣC∞v
478 N2 Nitrogen diatomic 1ΣgD∞h
479 N2 Nitrogen diatomic   
480 N2- nitrogen diatomic anion 2ΠgD∞h
481 N2+ diatomic nitrogen cation 2ΣgD∞h
482 PN Phosphorus mononitride 1ΣC∞v
483 PN- phosphorus nitride anion 2ΠC∞v
484 PN+ phosphorus nitride cation 2ΠC∞v
485 P2 Phosphorus diatomic 1ΣgD∞h
486 P2- phosphorus diatomic anion 2ΠgD∞h
487 P2+ phosphorus diatomic cation 2ΠUD∞h
488 AsN Arsenic mononitride 1ΣC∞v
489 AsP Arsenic monophosphide 1ΣC∞v
490 As2 Arsenic diatomic 1ΣgD∞h
491 HNB hydrogen nitrogen boron 2ΣC∞v
492 HNC hydrogen isocyanide 1ΣC∞v
493 HCN Hydrogen cyanide 1ΣC∞v
494 HCN- Hydrogen cyanide anion 2A'Cs
495 HCN+ hydrogen cyanide cation 2ΠC∞v
496 HNC+ hydrogen isocyanide cation   
497 HCP Phosphaethyne 1ΣC∞v
498 HCP+ Phosphaethyne cation   
499 NNH Dinitrogen monohydride 2A'Cs
500 NNH+ Dinitrogen monohydride cation 1ΣC∞v
501 HPO Hydrogen phosphorus oxide 1A'Cs
502 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
503 LiNH2 lithium amide   
504 HBNH Boranimine 1ΣC∞v
505 CNH2 Aminomethylidyne radical 2B2C2v
506 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
507 H2CN Dihydrogen cyanide radical 2B2C2v
508 H2CN+ hydrocyanonium cation 1A1C2v
509 HCNH methyleneazane 2A'CS cis
510 HCNH methyleneazane 2A'CS trans
511 HCNH+ N-protonated HCN 1ΣC∞v
512 H2NN Isodiazene   
513 N2H2 (E)-diazene 1AgC2h
514 N2H2 (Z)-Diazene 1A1C2v
515 N2H2+ trans-diazene cation 2AGC2h
516 CH2NH Methanimine 1A'Cs
517 CH2NH+ Methanimine cation   
518 CHNH2 aminomethylene   
519 CHNH2+ Aminocarbene cation   
520 CH2PH Phosphaethene 1A'Cs
521 BH2NH2 Boranamine   
522 CH2NH2+ methyleneamine cation 1A1C2v
523 N2H4 Hydrazine 1AC2
524 N2H4+ hydrazine cation 2AGC2h
525 P2H4 Diphosphine 1AC2
526 CH3NH2 methyl amine 1A'Cs
527 CH3NH2+ methyl amine cation 2A'Cs
528 CH3PH2 Methyl phosphine 1A'Cs
529 SiH3NH2 Silane, amino   
530 N2H5+ protonated hydrazine 1A'Cs
531 BH3PH3 borane phosphine   
532 BH3NH3 borane ammonia 1A1C3v
533 CH3NH3 methyl ammonium radical 2A1C3v
534 CH3NH3+ protonated methylamine 1A1C3v
535 CH3PH3+ methyl phosphine, protonated 1A1C3v
536 NH3NH3 Ammonia Dimer 1AgC2h
537 NH3NH3 Ammonia Dimer 1A'Cs
538 N2H7+ ammonia ammonium dimer   
539 LiO lithium oxide 2ΣC∞v
540 LiO- lithium oxide anion 1ΣC∞v
541 LiO- lithium oxide anion 3ΣC∞v
542 LiO+ lithium oxide cation 3ΣC∞v
543 LiO+ lithium oxide cation 1ΣC∞v
544 LiS Lithium monosulfide 2ΠC∞v
545 LiS+ Lithium sulfide cation 3ΣC∞v
546 NaO sodium monoxide 2ΣC∞v
547 NaO- sodium oxide anion 1ΣC∞v
548 NaO+ sodium oxide cation 3ΣC∞v
549 KO Potassium monoxide 2ΣC∞v
550 KO+ Potassium monoxide cation 3ΣC∞v
551 NaS Sodium sulfide 2ΠC∞v
552 CuO Copper Monoxide 2ΠC∞v
553 LiSe Lithium monoselenide   
554 BeO beryllium oxide 1ΣC∞v
555 BeO- Beryllium monoxide anion 2ΣC∞v
556 BeO+ Beryllium monoxide cation 2ΠC∞v
557 BeS beryllium sulfide 1ΣC∞v
558 MgO magnesium oxide 1Σ+C∞v
559 MgO- magnesium oxide anion 2ΣC∞v
560 MgO+ magnesium oxide cation 2ΠC∞v
561 CaO Calcium monoxide 1ΣC∞v
562 MgS magnesium sulfide 1ΣC∞v
563 MgS- magnesium sulfide anion 2ΣC∞v
564 MgS+ magnesium sulfide cation 2ΠC∞v
565 CaS Calcium sulfide 1ΣC∞v
566 ZnO zinc monoxide 1ΣC∞v
567 ZnS Zinc sulfide 1Σ+C∞v
568 BeS- Beryllium monosulfide anion 2ΣC∞v
569 BeS+ Beryllium monosulfide cation 2ΠC∞v
570 BO boron monoxide 2ΣC∞v
571 BO- boron monoxide anion 1ΣC∞v
572 AlO Aluminum monoxide 2ΣC∞v
573 AlO- Aluminum monoxide anion 1ΣC∞v
574 AlO+ aluminum monoxide cation 1ΣC∞v
575 BS boron sulfide 2ΣC∞v
576 BS- boron monosulfide anion 1ΣC∞v
577 BS+ boron monosulfide cation 1ΣC∞v
578 AlS Aluminum sulfide 2ΣC∞v
579 AlS- aluminum monosulfide anion 1ΣC∞v
580 AlS+ aluminum monosulfide cation 1ΣC∞v
581 ScO Scandium monoxide 2ΣC∞v
582 GaO Gallium monoxide 2ΣC∞v
583 GaS Gallium monosulfide   
584 BO+ boron monoxide cation 1ΣC∞v
585 CO Carbon monoxide 1ΣC∞v
586 CO Carbon monoxide 3ΠC∞v
587 CO- carbon monoxide anion 2ΠC∞v
588 CO+ carbon monoxide cation 2ΣC∞v
589 CS carbon monosulfide 1ΣC∞v
590 CS- carbon monosulfide anion 2ΠC∞v
591 CS+ carbon monosulfide cation 2ΣC∞v
592 SiO Silicon monoxide 1ΣC∞v
593 SiO- silicon monoxide anion 2ΠC∞v
594 SiO+ silicon monoxide cation 2ΣC∞v
595 SiS silicon monosulfide 1ΣC∞v
596 SiS- silicon monosulfide anion 2ΠC∞v
597 SiS+ silicon monosulfide cation 2ΣC∞v
598 TiO Titanium monoxide 3ΔC∞v
599 CSe Carbon monoselenide 1ΣC∞v
600 CSe- Carbon monoselenide anion 2ΠC∞v
601 CSe+ Carbon monoselenide cation 2ΣC∞v
602 GeO Germanium monoxide 1ΣC∞v
603 GeO+ Germanium monoxide cation 2ΣC∞v
604 GeS Germanium monosulfide 1ΣC∞v
605 SiSe Silicon Monoselenide   
606 SiSe+ Silicon Monoselenide cation   
607 GeSe Germanium monoselenide   
608 NO Nitric oxide 2ΠC∞v
609 NO- nitric oxide anion 3ΣC∞v
610 NO- nitric oxide anion 1ΔC∞v
611 NO+ nitric oxide cation 1ΣC∞v
612 NS Mononitrogen monosulfide 2ΠC∞v
613 NS- nitrogen sulfide anion 3ΣC∞v
614 NS- nitrogen sulfide anion 1ΣC∞v
615 NS+ nitrogen sulfide cation 1ΣC∞v
616 PO Phosphorus monoxide 2ΠC∞v
617 PO- phosphorus monoxide anion 3ΣC∞v
618 PO+ phosphorus monoxide cation 1ΣC∞v
619 PS phosphorus sulfide 2ΣC∞v
620 PS- phosphorus monosulfide anion 3ΣC∞v
621 PS- phosphorus monosulfide anion 1ΣC∞v
622 PS+ phosphorus monosulfide cation 1ΣC∞v
623 VO Vanadium monoxide 4Σ- 
624 AsO Arsenic monoxide 2ΠC∞v
625 NSe Nitrogen monoselenide 2ΠC∞v
626 AsS Arsenic monosulfide 2ΠC∞v
627 PSe Phosphorus monoselenide 2ΠC∞v
628 AsSe Arsenic monoselenide 2ΠC∞v
629 O2 Oxygen diatomic 3ΣgD∞h
630 O2 Oxygen diatomic 1ΔgD∞h
631 O2- oxygen diatomic anion 2ΠD∞h
632 O2-- dioxygen dianion   
633 O2+ diatomic oxygen cation 2ΠgD∞h
634 SO Sulfur monoxide 3ΣC∞v
635 SO Sulfur monoxide 1ΣC∞v
636 SO- sulfur monoxide anion 2ΠC∞v
637 SO+ sulfur monoxide cation 2ΠC∞v
638 S2 Sulfur diatomic 3ΣgD∞h
639 S2 Sulfur diatomic 1ΣD∞h
640 S2- sulfur diatomic anion 2ΠD∞h
641 S2+ sulfur diatomic cation 2ΠD∞h
642 SeO Selenium monoxide 3ΣC∞v
643 SeO- selenium monoxide anion 2ΠC∞v
644 SeO+ selenium monoxide cation 2ΠC∞v
645 SeS Selenium monosulfide 3ΣC∞v
646 SeS- selenium monosulfide anion 2ΠC∞v
647 SeS+ selenium monosulfide cation 2ΠC∞v
648 Se2 Selenium diatomic 3ΣgD∞h
649 Se2- selenium diatomic anion 2ΠD∞h
650 Se2+ selenium diatomic cation 2ΠgD∞h
651 LiOH lithium hydroxide 1ΣC∞v
652 NaOH sodium hydroxide 1ΣC∞v
653 KOH Potassium hydroxide 1ΣC∞v
654 BeOH beryllium monohydroxide 2A'Cs
655 BeOH beryllium monohydroxide 2ΣC∞v
656 MgOH magnesium hydroxide 2A'Cs
657 CaOH Calcium monohydroxide 2Σ+C∞v
658 HBO Boron hydride oxide 1ΣC∞v
659 HBS hydrogen boron sulfide 1ΣC∞v
660 COH Hydroxymethylidyne   
661 COH+ Carbon Monoxide, protonated 1ΣC∞v
662 HCO Formyl radical 2A'Cs
663 HCO- formyl anion 1A'Cs
664 HCO+ Formyl cation 1ΣC∞v
665 HCS Thioformyl radical 2A'Cs
666 HCS- Thioformyl anion 1A'Cs
667 HCS+ Thioformyl cation 1ΣC∞v
668 HNO Nitrosyl hydride 1A'Cs
669 HNO- Nitrosyl hydride anion 2A"Cs
670 HNO+ Nitrosyl hydride cation 2A'Cs
671 NOH Hydroxyimidogen 3A"Cs
672 NOH+ O-protonated nitric oxide 2A'Cs
673 HNS Sulfur imide 1A'Cs
674 HNS- Sulfur imide anion 2ACs
675 HO2 Hydroperoxy radical 2A"Cs
676 HO2- Hydroperoxy anion 1A'Cs
677 HO2+ Hydroperoxy cation 3A"Cs
678 HO2+ Hydroperoxy cation 1A'Cs
679 HSO+ Sulfur Monoxide, S-protonated   
680 SOH Sulfur Hydroxide   
681 SOH+ Sulfur Monoxide, protonated   
682 HS2 Thiosulfeno radical 2A"Cs
683 H2CO Formaldehyde 1A1C2v
684 H2CO- formaldehyde anion 2A'Cs
685 H2CO- formaldehyde anion   
686 H2CO+ formaldehyde cation 2B2C2v
687 HOCH hydroxycarbene 1A'CS trans
688 HOCH hydroxycarbene 1A'CS cis
689 H2CS Thioformaldehyde 1A1C2v
690 H2CS- thioformaldehyde anion   
691 H2CS- thioformaldehyde anion   
692 H2CS+ thioformaldehyde cation 2B2C2v
693 H2CSe Selenoformaldehyde   
694 H2NO nitroxide 2B1C2v
695 H2NO nitroxide 2A'Cs
696 H2O2 Hydrogen peroxide 1AC2
697 H2O2 Hydrogen peroxide 1AgC2h
698 H2O2+ Hydrogen peroxide cation 2BgC2h
699 H2O2+ Hydrogen peroxide cation 2A1C2v
700 H2OO water oxide   
701 HOSH hydrogen thioperoxide   
702 H2S2 Disulfane 1AC2
703 H2S2+ hydrogen disulfide cation 2BgC2h
704 H2Se2 hydrogen diselenide   
705 CH2OH Hydroxymethyl radical 2AC1
706 CH2OH+ hydroxymethyl cation 1A'Cs
707 CH3O Methoxy radical 2A'C1
708 CH3O- methoxy anion 1A1C3v
709 CH3O+ Methoxy cation 3A1C3v
710 CH3S thiomethoxy 2A'C3v
711 H2CSH+ Thioformaldehyde, protonated 1A'Cs
712 NH2OH hydroxylamine 1A'Cs
713 NH2OH+ Hydroxylamine cation   
714 NH3O Ammonia Oxide 1A1C3v
715 H2POH Phosphinous acid 1A1'CS trans
716 H2POH Phosphinous acid 1A1'CS cis
717 H3PO Phosphine oxide 1A1C3v
718 NH2SH Thiohydroxylamine   
719 NH2SH Thiohydroxylamine   
720 NH3S sulfidoazane   
721 H3O2+ hydrogen peroxide, protonated 1A'Cs
722 CH3OH Methyl alcohol 1A'Cs
723 CH3OH- Methyl alcohol anion 2A'Cs
724 CH3OH- Methyl alcohol anion 2A'CS eclipsed
725 CH3OH+ Methyl alcohol cation 2A"Cs
726 CH3OH+ Methyl alcohol cation 2AC1
727 CH3SH Methanethiol 1A'Cs
728 CH3SH+ Methanethiol cation 2A"Cs
729 SiH3OH silanol   
730 CH3SeH Methane selenol 1A'Cs
731 NH2OH2+ protonated hydroxylamine   
732 NH3OH+ N-protonated hydroxylamine   
733 H2OH2O water dimer 1A'Cs
734 CH3OH2+ Methanol, protonated 1A'Cs
735 CH3SH2+ protonated methylsulfide 1A'Cs
736 H5O2+ Dihydroxonium ion 1AC2
737 LiF lithium fluoride 1ΣC∞v
738 LiCl lithium chloride 1ΣC∞v
739 LiCl- lithium chloride anion 2ΣC∞v
740 LiCl+ lithium chloride cation 2ΠC∞v
741 NaF sodium fluoride 1ΣC∞v
742 NaF- sodium fluoride anion 2ΣC∞v
743 NaF+ sodium fluoride cation 2ΣC∞v
744 KF Potassium Fluoride 1ΣC∞v
745 NaCl Sodium Chloride 1ΣC∞v
746 NaCl- sodium chloride anion 2ΣC∞v
747 NaCl+ sodium chloride cation 2ΠC∞v
748 KCl Potassium Chloride 1ΣC∞v
749 CuF Copper monofluoride 1ΣC∞v
750 LiBr Lithium Bromide 1ΣC∞v
751 LiBr- lithium bromide anion 2ΣC∞v
752 LiBr+ lithium bromide cation 2ΠC∞v
753 CuCl Copper monochloride 1ΣC∞v
754 NaBr Sodium Bromide 1ΣC∞v
755 NaBr- sodium bromide anion 2ΣC∞v
756 NaBr+ sodium bromide cation 2ΠC∞v
757 KBr Potassium Bromide 1ΣC∞v
758 LiI Lithium Iodide   
759 NaI Sodium Iodide   
760 LiF- lithium fluoride anion 2ΣC∞v
761 LiF+ lithium fluoride cation 2ΠC∞v
762 BeF Beryllium monofluoride 2ΣC∞v
763 BeF- Beryllium monofluoride anion 1ΣC∞v
764 BeF+ Beryllium monofluoride cation 1ΣC∞v
765 BeCl beryllium monochloride 2ΣC∞v
766 MgF Magnesium monofluoride 2ΣC∞v
767 MgF- magnesium fluoride anion 1ΣC∞v
768 MgF+ magnesium fluoride cation 1ΣC∞v
769 CaF Calcium monofluoride 2ΣC∞v
770 MgCl magnesium monochloride 2ΣC∞v
771 MgCl- magnesium monochloride anion 1ΣC∞v
772 MgCl+ magnesium monochloride cation 1ΣC∞v
773 CaCl calcium monochloride 2ΣC∞v
774 TiCl Titanium Monochloride 4ΣC∞v
775 ZnF Zinc monofluoride 2ΣC∞v
776 ZnCl Zinc monochloride 2ΣC∞v
777 CaBr Calcium monobromide   
778 BeCl- beryllium monochloride anion 1ΣC∞v
779 BeCl+ beryllium monochloride cation 1ΣC∞v
780 BF Boron monofluoride 1ΣC∞v
781 BF- Boron monofluoride anion 2ΠC∞v
782 BF+ Boron monofluoride cation 2ΣC∞v
783 AlF Aluminum monofluoride 1Σ+C∞v
784 AlF- Aluminum monofluoride anion 2ΠC∞v
785 AlF+ Aluminum monofluoride cation 2ΣC∞v
786 BCl boron monochloride 1ΣC∞v
787 BCl- boron monochloride anion 2ΠC∞v
788 BCl+ boron monochloride cation 2ΣC∞v
789 AlCl Aluminum monochloride 1ΣC∞v
790 AlCl- aluminum monochloride anion 2ΠC∞v
791 AlCl+ aluminum monochloride cation 2ΣC∞v
792 ScF Scandium monofluoride 1ΣC∞v
793 BBr Boron monobromide 1ΣC∞v
794 GaF Gallium monofluoride 1ΣC∞v
795 GaF+ Gallium monofluoride cation 2ΣC∞v
796 AlBr Aluminum monobromide   
797 GaCl Gallium monochloride 1ΣGC∞v
798 GaCl+ Gallium monochloride cation 2ΣC∞v
799 GaBr Gallium monobromide   
800 CF Fluoromethylidyne 2ΠC∞v
801 CF- carbon monofluoride anion 3ΣC∞v
802 CF- carbon monofluoride anion 1ΣC∞v
803 CF+ carbon monofluoride cation 1ΣC∞v
804 CCl carbon monochloride 2ΠC∞v
805 CCl- carbon monochloride anion 3ΣC∞v
806 CCl+ carbon monochloride cation 1ΣC∞v
807 SiF silicon monofluoride 2ΠC∞v
808 SiF- silicon monofluoride anion 3ΣC∞v
809 SiF+ silicon monofluoride cation 1ΣC∞v
810 SiCl Clorosilylidyne 2ΠC∞v
811 SiCl- silicon monochloride anion 3ΣC∞v
812 SiCl+ silicon monochloride cation 1ΣC∞v
813 CBr Carbon monobromide 2ΠC∞v
814 GeF Germanium monofluoride 2ΠC∞v
815 GeF+ Germanium monofluoride cation 1ΣC∞v
816 GeCl Germanium monochloride 2ΠC∞v
817 GeCl+ Germanium monochloride cation   
818 SiBr Silicon monobromide 2ΠC∞v
819 SiBr+ Silicon monobromide cation   
820 NF nitrogen fluoride 3ΣC∞v
821 NF nitrogen fluoride 1ΣC∞v
822 NF- nitrogen monofluorine anion 2ΠC∞v
823 NF+ nitrogen monofluoirde cation 2ΠC∞v
824 NCl nitrogen monochloride 3ΣC∞v
825 NCl nitrogen monochloride 1ΣC∞v
826 NCl- nitrogen monochloride anion 2ΠC∞v
827 NCl+ nitrogen monochloride cation 2ΠC∞v
828 PF phosphorus monofluoride 3ΣC∞v
829 PF phosphorus monofluoride 1ΔC∞v
830 PF- phosphorus monofluoride anion 2ΠC∞v
831 PF+ phosphorus monofluoride cation 2ΠC∞v
832 PCl phosphorus chloride 3ΣC∞v
833 PCl phosphorus chloride 1ΣC∞v
834 PCl- phosphorus monochloride anion 2ΠC∞v
835 PCl+ phosphorus monochloride cation 2ΠC∞v
836 AsF Arsenic monofluoride 3ΣC∞v
837 AsF Arsenic monofluoride 1ΔC∞v
838 NBr nitrogen monobromide 3Σ-C∞v
839 AsCl Arsenic monochloride 3ΣC∞v
840 PBr Phosphorus monobromide   
841 FO Oxygen monofluoride 2ΠC∞v
842 FO- flourine oxide anion 1ΣC∞v
843 FO+ fluorine monoxide cation 3ΣC∞v
844 ClO Monochlorine monoxide 2ΠC∞v
845 ClO- chlorine monoxide anion 1ΣC∞v
846 ClO+ chlorine monoxide cation 3ΣC∞v
847 ClO+ chlorine monoxide cation 1ΣC∞v
848 SF Monosulfur monofluoride 2ΠC∞v
849 SF- sulfur monofluoride anion 1ΣC∞v
850 SF+ sulfur monofluoride cation 3ΣC∞v
851 SF+ sulfur monofluoride cation 1ΣC∞v
852 SCl sulfur monochloride 2ΠC∞v
853 SCl- sulfur monochloride anion 1ΣC∞v
854 SCl+ sulfur monochloride cation 3ΣgC∞v
855 SCl+ sulfur monochloride cation 1ΣC∞v
856 BrO Bromine monoxide 2ΠC∞v
857 BrO- Bromine monoxide anion 1ΣC∞v
858 BrO+ Bromine monoxide cation   
859 SeF Selenium monofluoride 2ΠC∞v
860 SBr Sulfur monobromide radical   
861 SBr+ Sulfur monobromide cation   
862 SeCl Selenium monochloride 2ΠC∞v
863 SeBr Selenium monobromide   
864 BrCl Bromine monochloride 1ΣC∞v
865 F2 Fluorine diatomic 1ΣgD∞h
866 F2- flourine diatomic anion 2ΣuD∞h
867 F2+ flourine diatomic cation 2ΠgD∞h
868 ClF Chlorine monofluoride 1Σ+C∞v
869 ClF- clorine monofluoride anion 2ΣC∞v
870 ClF+ clorine monofluoride cation 2ΠC∞v
871 Cl2 Chlorine diatomic 1ΣgD∞h
872 Cl2- chlorine diatomic anion 2ΣuD∞h
873 Cl2+ chlorine diatomic cation 2ΠgD∞h
874 BrF Bromine monofluoride 1ΣC∞v
875 BrF- bromine fluoride anion 2ΣC∞v
876 BrF+ bromine fluoride cation 2ΠC∞v
877 BrCl- bromine chloride anion 2ΣC∞v
878 BrCl+ bromine chloride cation 2ΠC∞v
879 IF Iodine monofluoride 1ΣC∞v
880 Br2 Bromine diatomic 1ΣgD∞h
881 Br2- bromine diatomic anion 2ΣuD∞h
882 Br2+ bromine diatomic cation 2ΠgD∞h
883 ICl Iodine monochloride 1ΣC∞v
884 IBr Iodine monobromide 1ΣC∞v
885 I2 Iodine diatomic 1ΣgD∞h
886 I2+ Iodine diatomic cation 2ΠgD∞v
887 HCF Fluoromethylene 1A'Cs
888 HCF Fluoromethylene 3A"Cs
889 HCCl Chloromethylene 1A'Cs
890 HCCl Chloromethylene 3A"Cs
891 HSiF fluorosilylene   
892 HSiCl Chlorosilylene   
893 HSiBr monobromosilylene   
894 CHBr bromomethylene 1A'Cs
895 CHBr bromomethylene 3A"Cs
896 HOF Hypofluorous acid 1A'Cs
897 DOCl Hypochlorous acid-d 1A'Cs
898 HOCl hypochlorous acid 1A'Cs
899 HOCl+ hypochlorous acid cation   
900 HOBr Hypobromous acid 1A'Cs
901 HOBr+ Hypobromous acid cation 2A"Cs
902 F2H+ Fluorine, protonated 1A'Cs
903 FHF- Hydrogen difluoride anion 1ΣgD∞h
904 ClFH+ Chlorine fluoride, F-protonated   
905 FClH+ Chlorine fluoride, Cl-protonated   
906 Cl2H+ Chlorine, protonated 1A'Cs
907 CH2Br bromomethyl radical 2A'Cs
908 CH2Br bromomethyl radical   
909 CH2F fluoromethyl radical 2ACs
910 CH2F+ fluoromethyl cation   
911 CH2Cl+ chloromethyl cation   
912 CH2Cl chloromethyl radical 2A'Cs
913 CH2Cl chloromethyl radical 2B1C2v
914 NH2F monofluoroamine 1A'Cs
915 NH2Cl chloramine 1A'Cs
916 H2F2 Hydrogen fluoride dimer 1AgCs
917 CH3F+ methyl fluoride cation   
918 CD3F methylfluoride-d3 1A1C3v
919 CH3F Methyl fluoride 1A1C3v
920 CD3Cl methyl chloride d3 1A1C3v
921 CH3Cl Methyl chloride 1A1C3v
922 CH3Cl+ Methyl chloride cation   
923 SiH3F monofluorosilane 1A1C3v
924 SiH3Cl chlorosilane 1A1C1
925 CH3Br methyl bromide 1A1C3v
926 GeH3F monofluorogermane   
927 GeH3Cl monochlorogermane   
928 SiH3Br bromosilane 1A1C3v
929 CH3I methyl iodide 1A1C3v
930 NH3Cl+ protonated monochloroammonia   
931 CH3ClH+ methyl chloride, protonated   
932 NH4Cl Ammonium chloride   
933 LiNe+ Lithium Neon cation   
934 Ne2 Neon diatomic 1ΣgD∞h
935 Ne2+ Neon diatomic cation 2ΣuD∞h
936 Ar2 Argon diatomic 1SgD∞h
937 Ar2+ Argon diatomic cation 2ΣuD∞h
938 Li3 Lithium trimer 2B2C2v
939 Li3+ Lithium trimer cation 1A1'D3h
940 C3 carbon trimer 1ΣgD∞h
941 C3 carbon trimer 1A1C2v
942 C3+ carbon trimer cation 2ΣuD∞h
943 SiC2 Silicon dicarbide   
944 C3H3 cyclopropenyl radical 2A'Cs
945 C3H3 Propargyl radical 2B1Cs
946 C3H3- Propargyl anion 1A'Cs
947 C3H3+ cyclopropenyl cation 1A1D3h
948 C3H3+ Propargyl cation 1A1C2v
949 C3H4 cyclopropene 1A1C2v
950 CH2CCH2 allene 1A1D2d
951 CH3CCH propyne 1A'C3v
952 C3H5 Allyl radical 2A2C2v
953 C3H5+ Allyl cation 1A1C2v
954 CH3CHCH 1-propenyl radical 2A'Cs
955 Zn(CH3)2 dimethyl zinc 1A1'D3h
956 C3H6 Cyclopropane 1A1'D3h
957 CH2CHCH3 Propene 1A'Cs
958 C3H7 n-Propyl radical 2A"C1
959 C3H7+ cyclopropane, protonated   
960 CH3CHCH3 Isopropyl radical 2AC2
961 CH3CHCH3+ Isopropyl cation 1AC2
962 C3H8 Propane 1A1C2v
963 SiH2(CH3)2 dimethylsilane 1A1C2v
964 Si3H8 trisilane   
965 LiCN lithium cyanide 1ΣC*V LiCN
966 LiCN lithium cyanide 1A'Cs
967 LiCN lithium cyanide 1ΣC*V LiNC
968 NaCN Sodium Cyanide 1ΣC∞v
969 NaCN Sodium Cyanide 1ACs
970 NaCN Sodium Cyanide 1ΣC∞v
971 KCN Potassium cyanide 1ΣC∞v
972 KCN Potassium cyanide 1ΣC∞v
973 KCN Potassium cyanide 1A'Cs
974 ZnCN Zinc monocyanide 2ΣC∞v
975 ZnNC Zinc isocyanide 2ΣC∞v
976 AlCN Aluminum monocyanide   
977 AlNC Aluminum isocyanide   
978 CN2 3H-Diazirin-3-ylidene 1A1C2v
979 CNN Diazocarbene   
980 NCN Cyanoimidogen 3ΣgD∞h
981 NCN Cyanoimidogen 1ΣgD∞h
982 N3 azide radical 2ΠgD∞h
983 N3- azide anion 1ΣGD∞h
984 N3+ azide cation 3ΣgD∞h
985 N3+ azide cation 3ΣC∞v
986 HCCN cyanomethylene 3A"Cs
987 HCCN cyanomethylene 3ΣC∞v
988 HCCN cyanomethylene   
989 HN3 hydrogen azide 1A'Cs
990 HN3+ Hydrazoic acid cation   
991 HNCNH diiminomethane 1AC2
992 CH2N2 diazirine 1A1C2v
993 CH2NN diazomethane 1A1C2v
994 NH2CN cyanamide 1A'Cs
995 NH2CN cyanamide 1A1C2v
996 HNNNH+ 1,2-Triazadienium   
997 NH2NN+ hydrazoic acid, protonated   
998 CH3CN Acetonitrile 1A1C3v
999 CH3CN- acetonitrile anion 2EC3v
1000 CH3CN- acetonitrile anion 2A'Cs
1001 CH3CN+ Acetonitrile cation 2EC3v
1002 CH3CN+ Acetonitrile cation 2A"Cs
1003 CH3NC methyl isocyanide 1A1C3v
1004 CHNCH2 2H-Azirine   
1005 CHNHCH 1H-Azirine   
1006 H2CCNH Ethenimine   
1007 H2CNCH methyleneaminomethylene   
1008 HCCNH2 Ethynamine   
1009 HCNCH2+ 2H-Azirine cation   
1010 HNCNH2+ diiminomethane, protonated 1A'Cs
1011 NCNH3+ Cyanamide, protonated 1A1C3v
1012 NH2CNH+ cyanamide, cn protonated   
1013 NH3CN+ cyanamide, amine protonated   
1014 CH2CHNH vinylazine 2A"CS cis
1015 CH2CHNH vinylazine 2A"CS trans
1016 CH3CHN methylmethaniminyl radical 2A'Cs
1017 NHCHNH2 aminomethanimine 1AC1
1018 C2H5N Aziridine 1A'C1
1019 CH2CHNH2 aminoethene 1AC1
1020 CH2NCH3 N-methylmethanimine 1A'Cs
1021 CH3CHNH ethanimine 1A'CS NH up
1022 CH3CHNH ethanimine 1A'CS NH down
1023 C2H5NH+ Protonated Aziridine 1A1C2v
1024 C2H6N+ aziridine, protonated 1A1C2v
1025 NH2CH2NH2 diaminomethane 1A1C2v
1026 CH3CH2NH2 Ethylamine 1A'Cs
1027 CH3CH2NH2 Ethylamine   
1028 CH3NHCH3 Dimethylamine 1A'Cs
1029 CH3PHCH3 dimethylphosphine 1A'Cs
1030 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1031 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1032 Li2O dilithium oxide 1ΣgD∞h
1033 Li2O+ dilithium oxide cation 2ΠD∞h
1034 Li2S dilithium sulfide 1ΣGD∞h
1035 Li2S dilithium sulfide 1A1C2v
1036 Na2O disodium monoxide 1ΣgLinear
1037 Na2O disodium monoxide 1A1C2v
1038 Na2S Sodium sulfide   
1039 Na2S Sodium sulfide   
1040 LiO2 Lithium dioxide   
1041 NaO2 Sodium superoxide   
1042 CCO Dicarbon monoxide 3ΣC∞v
1043 CCO Dicarbon monoxide 1ΠC∞v
1044 CNO- fulminate 1ΣC∞v
1045 NCO isocyanato radical 2ΠC∞v
1046 NCO- cyanate 1ΣC∞v
1047 SCN thiocyanato radical 2ΠC∞v
1048 SCN- thiocyanide anion 1ΣC∞v
1049 BO2 Boron dioxide 2A'D∞h
1050 BO2- Boron dioxide anion 1ΣgD∞h
1051 BO2+ Boron dioxide cation 3ΣgD∞h
1052 N2O Nitrous oxide 1ΣC∞v
1053 N2O- Nitrous oxide anion 2A'Cs
1054 N2O+ Nitrous oxide cation 2ΠC∞v
1055 NNS Nitrogen sulfide 1ΣC∞v
1056 PPO Phosphorus oxide phosphide 1ΣC∞v
1057 CO2 Carbon dioxide 1ΣgD∞h
1058 CO2- Carbon dioxide anion 2A1C2v
1059 CO2+ Carbon dioxide cation 2ΠgD∞h
1060 CO2+ Carbon dioxide cation 2ΠC∞v
1061 OCS Carbonyl sulfide 1ΣC∞v
1062 OCS+ Carbonyl sulfide cation 2ΠC∞v
1063 SiO2 silicon dioxide 1ΣgD∞h
1064 CS2 Carbon disulfide 1ΣgD∞h
1065 CS2- Carbon disulfide anion 2A1C2v
1066 CS2+ Carbon disulfide cation 2ΠD∞h
1067 TiO2 Titanium dioxide 1A1C2v
1068 SiS2 Silicon disulfide 1ΣGD∞h
1069 GeO2 Germanium dioxide 1ΣgD∞h
1070 OCSe Carbonyl selenide 1ΣC∞v
1071 SCSe Carbon sulfide selenide   
1072 GeS2 Germanium disulfide 1ΣGD∞h
1073 CSe2 Carbon diselenide 1A1D∞h
1074 NO2 Nitrogen dioxide 2A1C2v
1075 NO2- Nitrogen dioxide anion 1A1C2v
1076 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1077 NSO sulfinyl amidogen   
1078 PO2 Phosphorus dioxide 2A1C2v
1079 PO2- Phosphorus dioxide anion 1A1C2v
1080 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1081 SNO Nitrogen oxide sulfide   
1082 AsO2 Aresenic dioxide 2A1C2v
1083 O3 Ozone 1A1Cs
1084 O3- Ozone anion 2B1C2v
1085 O3+ Ozone cation 2A1C2v
1086 SO2 Sulfur dioxide 1A1C2v
1087 SO2- Sulfur dioxide anion 2B1C2v
1088 SO2+ Sulfur dioxide cation 2A1C2v
1089 SSO Disulfur monoxide 1A'Cs
1090 S3 Sulfur trimer 1A1C2v
1091 S3 Sulfur trimer   
1092 S3- Sulfur trimer anion 2B1C2v
1093 S3+ Sulfur trimer cation 2B2C2v
1094 SeO2 Selenium dioxide 1A1C2v
1095 SeO2+ Selenium dioxide cation 2A1C2v
1096 HCCO ketenyl radical 2ΠC∞v
1097 HCCO ketenyl radical 2A"Cs
1098 HCNO fulminic acid 1ΣC∞v
1099 HCNO fulminic acid 1A'Cs
1100 HNCO Isocyanic acid 1A'Cs
1101 HOCN cyanic acid 1A'Cs
1102 HNCS Isothiocyanic acid   
1103 HSCN thiocyanic acid 1A'Cs
1104 HCO2- formate anion 1A1C2v
1105 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1106 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1107 HCOO formate neutral radical 2A'Cs
1108 HOCO Hydrocarboxyl radical 1A'cis
1109 HOCO Hydrocarboxyl radical 1A'trans
1110 HOCO+ Hydrocarboxyl cation 1A'Cs
1111 HNO2 Nitrous acid 1A'Cs
1112 HNO2+ nitrous acid cation 2A'Cs
1113 O3H+ protonated ozone 1A'Cs
1114 O3H+ protonated ozone   
1115 SO2H+ protonated sulfur dioxide 1A'Cs
1116 C2H2O Oxirene 1A1C2v
1117 CH2CO Ketene 1A1C2v
1118 CH2CO+ Ketene cation 2B1C2v
1119 HCCOH ethynol 1A'Cs
1120 CH2CS Thioketene   
1121 Be(OH)2 Beryllium hydroxide   
1122 Be(OH)2 Beryllium hydroxide   
1123 Mg(OH)2 Magnesium dihydroxide 1AC2
1124 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1125 NH2NO Nitrosamide 1AC1
1126 CH2O2 Dioxirane 1A1C2v
1127 H2COO Dioxymethyl radical 2A'Cs
1128 H2COO+ dioxymethyl cation 2A'Cs
1129 HCOOH Formic acid 1A'Cs
1130 HCOOH Formic acid   
1131 H2O3 Hydrogen trioxide 1AC2
1132 HSSSH trisulfane 1AC2
1133 HSSSH trisulfane 1A'Cs
1134 NaOCH3 Sodium methoxide 1A1C3v
1135 CH2BOH hydroxy(methylene)borane 1A'Cs
1136 BH3CO Borane carbonyl 1A1C3v
1137 CH3BO Borane, methyloxo- 1A1C3v
1138 CH2CHO Vinyloxy radical 2A"Cs
1139 CH2COH+ ketene, protonated   
1140 CH3CO Acetyl radical 2A'Cs
1141 CH3CO+ acetyl cation 1A1C3v
1142 CH2NOH formaldoxime 1A'Cs
1143 CH3NO nitrosomethane 1A'Cs
1144 CHONH2 formamide 1A'Planar
1145 CHONH2 formamide 1ANon-Planar
1146 CNOH3 1,2-oxaziridine 1AC1
1147 HOCHNH hydroxymethylimine 1A'CS H all up
1148 HOCHNH hydroxymethylimine 1A'CS OH down
1149 HOCHNH hydroxymethylimine 1A'CS CH up
1150 CHSNH2 thioformamide   
1151 NHCHSH Methanimidothioic acid   
1152 CH2OOH CH2OOH radical 2AC1
1153 CH3OO methylperoxy radical 2A"Cs
1154 CH3OO- methylperoxy anion 1A'Cs
1155 CH3OO+ methylperoxy cation 1A'Cs
1156 C2H4O Ethylene oxide 1A1C2v
1157 C2H4O+ ethylene oxide cation   
1158 CH2CHOH ethenol 1A'Cs
1159 CH3CHO Acetaldehyde 1A'Cs
1160 CH3CHO+ acetaldehyde cation   
1161 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1162 C2H4S Thiirane 1A1C2v
1163 CH2CHSH Ethenethiol   
1164 CH3CHS Thioacetaldehyde 1A'C1
1165 H2CONH2+ protonated formamide 1A'Cs
1166 NH2CHOH+ Formamide, O-protonated   
1167 CH2(OH)2 methanediol 1AC2
1168 CH3SSH Hydrogen methyl disulfide   
1169 HSCH2SH Methanedithiol   
1170 C2H4OH+ ethylene oxide, protonated 1A'Cs
1171 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1172 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1173 CH3CH2O Ethoxy radical 2A'Cs
1174 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1175 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1176 CH3OCH2 methoxymethyl radical 2AC1
1177 NH2CH2OH aminomethanol   
1178 CH3CH2OH Ethanol 1A'Cs
1179 CH3OCH3 Dimethyl ether 1A1C2v
1180 CH3CH2SH ethanethiol 1A'Cs
1181 CH3CH2SH ethanethiol 1AC1
1182 CH3SCH3 Dimethyl sulfide 1A1C2v
1183 CH3SCH3+ dimethyl sulfide cation   
1184 CH3SeCH3 dimethylselenide 1A1C2v
1185 CuF2 Copper difluoride 2ΠgD∞h
1186 ZnF2 Zinc difluoride 1ΣGD∞h
1187 CNF iso cyanogen fluoride 1ΣC∞v
1188 FCN Cyanogen fluoride 1ΣC∞v
1189 ClCN chlorocyanogen 1ΣC∞v
1190 BrCN Cyanogen bromide 1ΣC∞v
1191 ICN Cyanogen iodide 1ΣC∞v
1192 FBO Boron monofluoride monoxide   
1193 BeF2 Beryllium fluoride 1ΣgD∞h
1194 MgF2 Magnesium fluoride 1ΣgD∞h
1195 BeCl2 Beryllium chloride 1ΣgD∞h
1196 MgCl2 Magnesium dichloride 1ΣgC2v
1197 CaCl2 Calcium Chloride 1ΣgD∞h
1198 ZnCl2 Zinc dichloride 1ΣGD∞h
1199 BeBr2 Beryllium bromide   
1200 CaBr2 Calcium dibromide   
1201 CaF2 Calcium difluoride 1ΣgC2v
1202 FCO Carbonyl fluoride 2A'Cs
1203 FCO+ Carbonyl fluoride cation 1ΣC∞v
1204 ClCO carbonyl monochloride 2A'Cs
1205 BF2 Boron difluoride radical 2A1C2v
1206 FNO Nitrosyl fluoride 1A'Cs
1207 ClNO Nitrosyl chloride 1A'Cs
1208 FNS Thionitrosyl fluoride 1A'Cs
1209 FSN Thiazyl fluoride 1A'Cs
1210 OPCl Phosphorus oxychloride   
1211 BrNO Nitrosyl bromide 1A'Cs
1212 CF2 Difluoromethylene 1A1D∞h
1213 CF2 Difluoromethylene 3B1C2v
1214 CF2- Difluoromethylene anion 2B1C2v
1215 CF2+ Difluoromethylene cation 2A1C2v
1216 CFCl chlorofluoromethylene 1A'Cs
1217 SiF2 Silicon difluoride 1A1C2v
1218 SiF2 Silicon difluoride 3B1C2v
1219 SiF2+ Silicon difluoride cation 2A1C2v
1220 CCl2 dichloromethylene 1A1C2v
1221 CCl2- dichloromethylene anion 2B1C2v
1222 CCl2+ dichloromethylene cation 2A1C2v
1223 SiCl2 Dichlorosilylene 1A1C2v
1224 GeF2 Germanium difluoride 1A1C2v
1225 GeCl2 Germanium dichloride 1A1C2v
1226 CBr2 dibromomethylene 1A1C2v
1227 CBr2 dibromomethylene 3B1C2v
1228 FOO Dioxygen monofluoride radical 2A"Cs
1229 FOO+ Fluorine dioxide cation   
1230 ClOO chloroperoxy radical 2A"Cs
1231 ClOO+ chloroperoxy cation 1A'Cs
1232 OClO Chlorine dioxide 2B1D∞h
1233 OClO- Chlorine dioxide anion 1A'Cs
1234 OClO+ Chlorine dioxide cation 1A1C2v
1235 ClSO Sulfur chloride oxide 2A"Cs
1236 ClS2 Sulfur chloride 2A"Cs
1237 BrOO Bromine dioxide   
1238 OBrO Bromine dioxide radical 2B1C2v
1239 NF2 Difluoroamino radical 2B1C2v
1240 NF2+ Difluoroamino cation 1A1C2v
1241 PF2 Phosphorus difluoride   
1242 PF2+ Phosphorus difluoride cation   
1243 FClO chlorosyl fluoride 1A'Cs
1244 F2O Difluorine monoxide 1A1C2v
1245 ClOF Chlorine hypofluorite 1A'Cs
1246 SF2 sulfur difluoride 1A1C2v
1247 SF2- sulfur difluoride anion 2A'Cs
1248 SF2- sulfur difluoride anion 2ΠD∞h
1249 SF2+ sulfur difluoride cation 2B1C2v
1250 Cl2O Dichlorine monoxide 1A1C2v
1251 SCl2 Sulfur dichloride 1A1C2v
1252 SeF2 Selenium difluoride   
1253 BrOCl Bromine hypochlorite 1A'Cs
1254 SeCl2 Selenium Dichloride   
1255 SBr2 Sulfur dibromide   
1256 SeBr2 Selenium dibromide   
1257 BrOBr Bromine oxide 1A1C2v
1258 F3- trifluoride anion 1ΣgD∞h
1259 Cl3- trichloride anion 1ΣgD∞h
1260 Br3- tribromide anion   
1261 SFCl Sulfur chloride fluoride   
1262 HCCF Fluoroacetylene 1ΣC∞v
1263 HCCF+ fluoroacetylene cation 2ΠC∞v
1264 HCCCl Chloroacetylene 1ΣC∞v
1265 HCCBr bromoacetylene 1ΣC∞v
1266 HFCO formyl fluoride 1A'Cs
1267 HFCO+ formyl fluoride cation 2A'Cs
1268 COHCl Formyl chloride 1A'Cs
1269 COHBr Formyl bromide 1A'Cs
1270 BHF2 Difluoroborane 1A1C2v
1271 BHCl2 Borane, dichloro- 1A1C2v
1272 CHCl2 dichloromethyl radical 2B1C2v
1273 CHCl2 dichloromethyl radical 2A'Cs
1274 CHF2 difluoromethyl radical 2ACs
1275 CHF2+ difluoromethyl cation   
1276 CHFCl Chlorofluoromethyl radical   
1277 CHFCl+ Chlorofluoromethyl cation   
1278 CHCl2+ dichloromethyl cation   
1279 CHBr2 dibromomethyl radical   
1280 HOClO Chlorous acid 1AC1
1281 NHF2 difluoramine   
1282 NHCl2 dichloroamine   
1283 CH2F2 Methane, difluoro- 1A1C2v
1284 CH2FCl fluorochloromethane 1A'Cs
1285 SiH2F2 difluorosilane   
1286 CH2Cl2 Methylene chloride 1A1C2v
1287 CH2BrF Methane, bromofluoro- 1A'Cs
1288 CH2BrCl Methane, bromochloro- 1A'Cs
1289 CH2FI fluoroiodomethane   
1290 CH2Br2 dibromomethane 1A1C2v
1291 CH2I2 Diiodomethane   
1292 SiH2Cl2 dichlorosilane 1A1C2v
1293 CH3MgBr Methyl Magnesium Bromide   
1294 CH2CHF Ethene, fluoro- 1A'Cs
1295 C2H3Cl Ethene, chloro- 1A'Cs
1296 C2H3Br vinyl bromide 1A'Cs
1297 CH2FOH fluoromethanol   
1298 CH3OCl methyl hypochlorite 1A'Cs
1299 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1300 CHClCH3 1-chloroethyl radical 2AC1
1301 C2H5F fluoroethane 1A'Cs
1302 CH3CH2Cl Ethyl chloride 1A'Cs
1303 C2H5Br Ethyl bromide 1A'Cs
1304 C2H5I Ethyl iodide   
1305 KrF2 Krypton difluoride 1ΣGD∞h
1306 B4H10 Tetraborane(10) 1A1C2v
1307 C4 Carbon tetramer 3ΣgD∞h
1308 C4 Carbon tetramer   
1309 C4+ Carbon tetramer cation 2ΠgD∞h
1310 C4H2 Diacetylene 1ΣgD∞h
1311 C4H2+ diacetlyene cation 2ΠgD∞h
1312 C2H3CCH 1-Buten-3-yne 1A'C1
1313 C4H4 cyclobutadiene 1AgD2h
1314 C4H4 Tetrahedrane   
1315 H2CCCCH2 Butatriene 1AgD2h
1316 C4H6 1-Methylcyclopropene 1AC1
1317 C4H6 Cyclobutene 1A1C2v
1318 C4H6 Methylenecyclopropane 1A1C2v
1319 CH2CCHCH3 1,2-Butadiene 1A'C1
1320 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1321 CH2CHCHCH2 1,3-Butadiene 1AC2
1322 CH3CCCH3 2-Butyne 1A1'D3h
1323 CHCCH2CH3 1-Butyne 1A'Cs
1324 CH3CHCHCH2 methylallyl radical 2A"Cs
1325 C4H8 methylcyclopropane 1A'Cs
1326 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1327 CH2CHCH2CH3 1-Butene 1AC1
1328 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1329 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1330 Al(CH3)3 trimethyl aluminum 1A'C3h
1331 C(CH3)3 Tert-butyl radical 2A"C3v
1332 CH2CH(CH3)2 Isobutyl radical 2A'C1
1333 CH3CHCH2CH3 2-Butyl radical 1AC1
1334 CH3CH(CH3)CH3 Isobutane 1A1C3v
1335 CH3CH2CH2CH3 Butane 1AgAnti
1336 CH3CH2CH2CH3 Butane 1AGauche
1337 Li3N trilithium nitride 1A'D3h
1338 Li3N trilithium nitride 1A1C3v
1339 C2N2 Cyanogen 1ΣgD∞h
1340 C2N2+ Cyanogen cation 2ΠgD∞h
1341 P4 Phosphorus tetramer 1A1Td
1342 As4 Arsenic tetramer 1A1Td
1343 HCCCN Cyanoacetylene 1ΣC∞v
1344 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1345 H2CNCN cyanamide, methylene   
1346 HNCCNH Ethenediimine   
1347 C3H3N acrylonitrile 1A'Cs
1348 C3H3N+ acrylonitrile cation 2A"Cs
1349 CH3N3 methyl azide 1A'Cs
1350 NH2CCNH2 Diaminoacetylene 1AC2
1351 NH2CH2CN Aminoacetonitrile 1A'Cs
1352 CH3NHN2+ methyl azide, protonated 1AC1
1353 C2H5CN ethyl cyanide 1A'Cs
1354 CH5N3 Guanidine 1AC1
1355 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1356 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1357 H2NCHCHNH2 diaminoethylene   
1358 CH6N3+ guanidinium 1A1'D3h
1359 CH6N3+ guanidinium 1A1D3
1360 C3H7N Cyclopropylamine 1A'C1
1361 CH7N3 triaminomethane   
1362 C4H8 cyclobutane 1A1D2d
1363 C2H8N2 Ethylenediamine 1AgC2h
1364 CH3NHNHCH3 dimethyl hydrazine 1AC2
1365 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1366 N(CH3)3 Trimethylamine 1A1C3v
1367 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1368 P(CH3)3 trimethylphosphine 1A1C3v
1369 N(SiH3)3 trisilylamine   
1370 As(CH3)3 trimethyl arsine 1A1C3v
1371 (CH3)3NH+ protonated trimethyl amine   
1372 C3H7NH3+ n-propylamine, protonated 1A'Cs
1373 K2O2 dipotassium dioxide   
1374 C3O Tricarbon monoxide 1ΣC∞v
1375 B2O2 Diboron dioxide 1ΣgD∞h
1376 ONNO NO dimer 1Agtrans C2H
1377 ONNO NO dimer 1A1cis C2V
1378 S2N2 Disulfur dinitride 1AGD2h
1379 CO3-- carbonate 1A1'D3h
1380 CS3-- Carbonotrithioate   
1381 NO3 Nitrogen trioxide 2A1'all bonds equal
1382 NO3- nitrate anion 1A1'D3h
1383 NO3+ nitrogen trioxide cation 1A1C2v
1384 NO3+ nitrogen trioxide cation 1A1'D3h
1385 SO3 Sulfur trioxide 1A1'D3h
1386 SO3- Sulfur trioxide anion 2A1pyramidal
1387 SO3- Sulfur trioxide anion 2A2"planar
1388 SO3-- Sulfate dianion   
1389 SO3+ Sulfur trioxide cation 2A2'D3h
1390 SeO3 selenium trioxide 1A1'D3h
1391 S4 Sulfur tetramer   
1392 S4 Sulfur tetramer   
1393 S4 Sulfur tetramer   
1394 HCO3- bicarbonate anion   
1395 HNO3 Nitric acid 1A'Cs
1396 HSO3 Hydroxysulfonyl radical 2AC1
1397 NH2NO2 nitramide 1A'Cs
1398 C3H2O Propadienal   
1399 C3H2O Propadienal   
1400 C2H2O2 Ethanedial 1AgC2h
1401 H2CO3 Carbonic acid 1A1C2v
1402 H2NO3+ Nitric Acid, Protonated 1A1C2v
1403 H2SO3 Sulfurous acid 1A'Cs
1404 C2H3NO Nitrosoethylene   
1405 CH3NCO methylisocyante   
1406 HOCH2CN cyanomethanol   
1407 CH3COO- acetate anion 1A'eclipsed
1408 CH3NO2 Methane, nitro- 1A'Cs
1409 CH3ONO Methyl nitrite 1A'C1
1410 NH2COOH Carbamic acid 1A'Cs
1411 NH2COOH Carbamic acid 1AC1
1412 H3BO3 Boric acid 1A'C3h
1413 H3AlO3 Aluminum hydroxide   
1414 H3CO3+ carbonic acid, protonated 1A'C3h
1415 C3H4O allenol 1A'Cs
1416 C3H4O Cyclopropanone 1A1C2v
1417 CH2CHCHO Acrolein 1A'Cs
1418 CH2CHCHO Acrolein   
1419 NH2CONH2 Urea 1AC2
1420 NH2CONH2 Urea 1A'Cs
1421 NH2CONH2 Urea 1A1C2v
1422 NH2CSNH2 Thiourea 1AC2
1423 C2H4O2 1,3-dioxetane 1AgD2h
1424 CH3COOH Acetic acid 1A'Cs
1425 CH3OCHO methyl formate 1A'Cs
1426 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1427 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1428 NH3COOH+ protonated Carbamic acid 1A'Cs
1429 CH3COCH2 Acetonyl radical 2A"Cs
1430 CH2C(OH)NH2 1-amino vinyl alchohol   
1431 CH3C(OH)=NH Ethaninidic acid   
1432 CH3CHNOH Acetaldoxime 1A'CS trans
1433 CH3CHNOH Acetaldoxime 1A'CS cis
1434 CH3CONH2 Acetamide 1A'C1
1435 HCONHCH3 N-methylformamide 1A'CS cis
1436 HCONHCH3 N-methylformamide 1A'CS trans
1437 CH3CSNH2 Ethanethioamide   
1438 CH5N2O+ urea, N-protonated 1A'Cs
1439 H2NCOHNH2+ urea, protonated 1A'Cs
1440 C2H5OO ethylperoxy radical 2A'Cs
1441 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1442 C3H5OH Cyclopropanol 1AC1
1443 C3H6O 2-Propen-1-ol 1AC1
1444 C3H6O Acetone enol 1A'Cs
1445 C3H6O Oxetane 1A1C2v
1446 C3H6O Oxetane 1A'Cs
1447 C3H6O Propylene oxide 1AC1
1448 CH3CH2CHO Propanal 1A'Cs
1449 CH3COCH3 Acetone 1A1C2v
1450 CH3COCH3- acetone anion 2A'Cs
1451 C3H6S Thietane 1A'Cs
1452 C3H6S Thiirane, methyl- 1AC1
1453 CH3CSCH3 Thioacetone 1A1C2v
1454 C2H6O2 1,2-Ethanediol 1AgC2h
1455 CH3OOCH3 dimethylperoxide 1AgC2h
1456 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1457 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1458 CH3SSCH3 Disulfide, dimethyl 1AC2
1459 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1460 C3H7OH 1-Propanol 1A'Cs
1461 C3H7OH 1-Propanol   
1462 CH3CHOHCH3 Isopropyl alcohol 1AC1
1463 CH3OC2H5 Ethane, methoxy- 1A'Cs
1464 C3H7SH 1-Propanethiol 1A'Cs
1465 CH3CHSHCH3 2-Propanethiol 1A'Cs
1466 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1467 Li2F2 Lithium fluoride dimer   
1468 Na2Cl2 Disodium dichloride 1AgC2h
1469 C2F2 difluoroacetylene 1ΣgD∞h
1470 C2Cl2 dichloroacetylene 1ΣgC2h
1471 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1472 FNO2 Nitryl fluoride 1A1C2v
1473 FONO Nitrosyl hypofluorite 1A'CS cis
1474 ClNO2 Nitryl chloride 1A1C2v
1475 ClONO chlorine nitrite 1A'CS cis
1476 BrONO Bromine nitrite 1A'CS trans
1477 N2F2 (Z)-Difluorodiazene 1A1C2v
1478 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1479 CF2O Carbonic difluoride 1A1C2v
1480 CF2O+ Carbonic difluoride cation   
1481 COFCl Carbonic chloride fluoride 1A'Cs
1482 CCl2O Phosgene 1A1C2v
1483 Cl2CS Thiophosgene 1A1C2v
1484 COBr2 Carbonic dibromide 1A1C2v
1485 BF3 Borane, trifluoro- 1A'D3h
1486 BF3- Borane, trifluoro- anion 2A1D3h
1487 BF3- Borane, trifluoro- anion 2A1C3v
1488 BF3+ boron trifluoride cation 2A2'D3h
1489 BF3+ boron trifluoride cation 2B2C2v
1490 BF3+ boron trifluoride cation   
1491 AlF3 Aluminum trifluoride 1A1'D3h
1492 BClF2 Chlorodifluoroborane   
1493 AlF2Cl Aluminum chloride difluoride 1A1C2v
1494 ScF3 Scandium trifluoride 1A1'D3h
1495 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1496 BCl3 Borane, trichloro- 1A1'D3h
1497 BCl3+ Boron Trichloride cation   
1498 GaF3 Gallium trifluoride 1A1'D3h
1499 AlCl3 Aluminum trichloride 1A1'D3h
1500 GaCl3 Gallium trichloride 1A1'D3h
1501 BBr3 Boron tribromide 1A1'D3h
1502 ClO3- chlorate anion 1A1C3v
1503 CF3 Trifluoromethyl radical 2A1C3v
1504 CF3- Trifluoromethyl anion 1A1C3v
1505 CF3+ Trifluoromethyl cation 1A1'D3h
1506 CF2Cl difluorochloromethyl radical   
1507 SiF3 Silicon trifluoride radical 2A1C3v
1508 SiF3+ Silicon trifluoride cation 1A1'D3h
1509 CFCl2 dichlorofluoromethyl radical   
1510 CCl3 Trichloromethyl radical 2A1C3
1511 CCl3- Trichloromethyl anion 1A1C3v
1512 CCl3+ Trichloromethyl cation 1A1'D3h
1513 SiCl3 trichlorosilyl radical 2A1C3v
1514 SiCl3+ trichlorosilyl cation 1A1'D3h
1515 CBr3 tribromomethyl radical   
1516 FOOF Perfluoroperoxide 1AC2
1517 ClO2F Chloryl fluoride 1A'Cs
1518 F2SO Thionyl Fluoride 1A'Cs
1519 ClOOCl Dichlorine dioxide 1AC2
1520 FSSF Difluorodisulfane 1AC2
1521 S2F2 Thio-thionyl fluoride 1A'Cs
1522 SOCl2 thionyl chloride 1A'Cs
1523 SSCl2 Thiothionyl chloride   
1524 SeOCl2 selenium oxychloride 1A'Cs
1525 NF3 Nitrogen trifluoride 1A1C3v
1526 NF3- Nitrogen trifluoride anion 2A1C3v
1527 NF3- Nitrogen trifluoride anion 2ACs
1528 NF3+ Nitrogen trifluoride cation 2A1C3v
1529 PF3 Phosphorus trifluoride 1A1C3v
1530 NCl3 nitrogen trichloride 1A1C3v
1531 AsF3 Arsenic trifluoride 1A1C3v
1532 PCl3 Phosphorus trichloride 1A1C3v
1533 AsCl3 Arsenous trichloride 1A1C3v
1534 NBr3 Nitrogen Tribromide 1A1C3v
1535 PBr3 Phosphorus tribromide 1A1C3v
1536 NI3 Nitrogen triiodide   
1537 PI3 Phosphorus triiodide   
1538 SF3 Sulfur trifluoride 2A'Cs
1539 ClF3 Chlorine trifluoride 1A1'D3h
1540 ClF3 Chlorine trifluoride 1A1C2v
1541 BrF3 Bromine trifluoride 1A1C2v
1542 HClO3 Chloric Acid 1A'Cs
1543 HClO3 Chloric Acid 1AC1
1544 CHF3 Methane, trifluoro- 1A1C3v
1545 CHF2Cl difluorochloromethane 1A'Cs
1546 SiHF3 trifluorosilane   
1547 CHFCl2 fluorodichloromethane 1A'Cs
1548 CDCl3 trichloromethane-d 1A1C3v
1549 CHCl3 Chloroform 1A1C3v
1550 CHBrF2 Methane, bromodifluoro- 1A'Cs
1551 SiHCl3 Trichlorosilane 1A1C3v
1552 CHFClBr fluorochlorobromomethane 1AC1
1553 CHBrCl2 Methane, bromodichloro- 1A'Cs
1554 CHBr2F dibromofluoromethane   
1555 CHClBr2 Methane, dibromochloro- 1A'Cs
1556 CHBr3 bromoform 1A1C3v
1557 NF3H+ protonated nitrogen trifluoride 1A1C3v
1558 AsF3H+ Arsenic trifluoride, protonated   
1559 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1560 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1561 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1562 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1563 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1564 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1565 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1566 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1567 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1568 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1569 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1570 CH3COF Acetyl fluoride 1A'NULL
1571 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1572 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1573 CH3COCl Acetyl Chloride 1A'Cs
1574 C2H4F2 1,2-difluoroethane 1AgC2H anti
1575 C2H4F2 1,2-difluoroethane 1AC2 gauche
1576 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1577 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1578 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1579 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1580 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1581 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1582 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1583 CH2BrCH2Cl 1-bromo-2-chloroethane   
1584 CH2BrCH2Cl 1-bromo-2-chloroethane   
1585 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1586 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1587 CH2CHCH2F Allyl Fluoride   
1588 CH2CHCH2F Allyl Fluoride   
1589 CH3CHCHF trans-1-Fluoro-1-propene   
1590 C3H5Cl 1-Propene, 3-chloro- 1AC1
1591 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1592 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1593 CH2FCH2OH 2-fluoroethanol   
1594 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1595 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1596 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1597 CH2FCH2CH3 1-Fluoropropane   
1598 CH3CHFCH3 2-Fluoropropane 1A'Cs
1599 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1600 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1601 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1602 CH3CH2CH2Br n-propyl bromide 1A'Cs
1603 CH3CHBrCH3 i-propyl bromide 1A'Cs
1604 B5H9 pentaborane9   
1605 C5H4 pentatetraene   
1606 C5H5 cyclopentadienyl radical 2B1C2v
1607 C5H5- cylopentadienyl anion 1A1'D5h
1608 C5H6 1,3-Cyclopentadiene 1A1C2v
1609 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1610 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1611 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1612 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1613 C5H6 Cyclopropylacetylene 1A'C1
1614 C5H6 Propellane 1A1D3h
1615 C5H7 cyclopentenyl radical 2A2C2v
1616 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1617 C5H8 1,2-Pentadiene 1A'C1
1618 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1619 C5H8 1,3-Pentadiene, (E)- 1A'C1
1620 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1621 C5H8 1,4-Pentadiene 1AC2
1622 C5H8 1-pentyne 1A'Cs
1623 C5H8 2,3-Pentadiene 1AC1
1624 C5H8 Bicyclo[1.1.1]pentane   
1625 C5H8 Cyclobutane, methylene- 1A'Cs
1626 C5H8 Cyclopentene 1A'Cs
1627 C5H8 Ethenylcyclopropane 1A'Cs
1628 C5H10 1-Butene, 2-methyl- 1AC1
1629 C5H10 2-Butene, 2-methyl- 1A'Cs
1630 C5H10 2-Pentene, (E)- 1A'Cs
1631 C5H10 2-Pentene, (Z)- 1AC1
1632 C5H10 Cyclopentane 1AC1
1633 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1634 CH2CHCH2CH2CH3 1-pentene 1AC1
1635 CH2CHCH2CH2CH3 1-pentene 1AC1
1636 C5H11 2-Methylbut-2-yl radical 1AC1
1637 C5H12 Butane, 2-methyl- 1AC1
1638 C5H12 Pentane 1A1C2v
1639 C5H12 Propane, 2,2-dimethyl- 1A1Td
1640 Si(CH3)4 tetramethylsilane 1A1Td
1641 N2O3 Dinitrogen trioxide 1A'Cs
1642 C3H2N2 Malononitrile 1A1Cs
1643 CH2N4 1H-Tetrazole 1A'Cs
1644 C3H3N2 imidazolyl radical 2B1C2v
1645 C3H3N2- imidizolyl anion 1A1C2v
1646 C4H4N pyrrolide radical 2A2C2v
1647 C4H4N- pyrrolide anion 1A1C2v
1648 C3H4N2 1H-Imidazole 1A'Cs
1649 C3H4N2 1H-Pyrazole 1A'Cs
1650 C3H4N2 2H-Imidazole 1A1C2v
1651 C3H4N2 4H-Imidazole 1A'Cs
1652 C4H5N (E)-2-Butenenitrile 1A'Cs
1653 C4H5N (Z)-2-Butenenitrile 1A'Cs
1654 C4H5N Cyclopropanecarbonitrile 1A'Cs
1655 C4H5N Pyrrole 1A1C2v
1656 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1657 C4H6N+ pyrrole, beta-protonated 1A'Cs
1658 C4H6N+ pyrrole, protonated 1A1C2v
1659 C3H6N2 3-Aminopropionitrile 1A'Cs
1660 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1661 CH3CH2CH2CN Butanenitrile 1A'Cs
1662 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1663 C5H8 Spiropentane 1A1D2d
1664 C4H9N Cyclobutylamine 1A'Cs
1665 C4H9N Pyrrolidine 1A'Cs
1666 C3H10N2 1,2-Diaminopropane 1AC1
1667 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1668 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1669 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1670 NH(C2H5)2 diethylamine 1A'Cs
1671 NC4H12+ tetramethyl ammonium cation 1A1Td
1672 C3O2 Carbon suboxide 1ΣGD∞h
1673 C3O2+ Carbon suboxide cation 2ΠUD∞h
1674 B2O3 diboron trioxide   
1675 B2O3 diboron trioxide   
1676 MgCO3 Magnesium Carbonate 1A1C2v
1677 BeCO3 Beryllium Carbonate 1A1C2v
1678 CaCO3 Calcium Carbonate 1A1C2v
1679 ONONO Nitrosyl nitrite 1A1C2v
1680 PO4--- phosphate 1A1Td
1681 SO4-- sulfate 1A1Td
1682 HOONO2 peroxy nitric acid 1AC1
1683 HSO4- bisulfate anion 1A'Cs
1684 C3H2O2 Propiolic acid 1A'Cs
1685 CHOCOOH oxo acetic acid 1A'Cs
1686 CHOOCHO diformyl ether   
1687 H2SO4 Sulfuric acid 1AC1
1688 H2SeO4 Selenic acid 1AC2
1689 C3H3NO Isoxazole 1A'Cs
1690 C3H3NO Oxazole 1A'Cs
1691 C3H3NS Thiazole   
1692 CH3NO3 Methyl nitrate 1A'Cs
1693 H3PO4 Phosphoric Acid 1AC3
1694 C4H4O Furan 1A1C2
1695 CH3COCCH 3-butyn-2-one 1A'Cs
1696 C4H4S Thiophene 1A1C2v
1697 C4H4Se selenophene   
1698 C3H4O2 β–Propiolactone 1A'Cs
1699 C3H4O2 2-Propenoic acid 1A'Cs
1700 C3H4O2 Methyl glyoxal 1A'Cs
1701 C3H4O2 propanedial 1AC1
1702 C3H4O2 propenalol 1A'Cs
1703 HOCHCCHOH allenediol 1AC2
1704 C2H4O3 1,2,3-trioxolane 1A'Cs
1705 C2H4O3 trioxolane124 1AC2
1706 HOCH2COOH Hydroxyacetic acid 1ACs
1707 CH2CHCONH2 Acrylamide 1ACs
1708 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1709 CH3OCH2CN Methoxyacetonitrile 1AC1
1710 CH5N3S Hydrazinecarbothioamide 1AC1
1711 H2NCH2COOH Glycine 1A'Cs
1712 CH3SO2NH2 methanesulfonamide 1A'Cs
1713 C4H6O cis-2-butenal 1ACs
1714 C4H6O Cyclobutanone 1A1C2v
1715 C4H6O Furan, 2,3-dihydro- 1AC1
1716 C4H6O Furan, 2,5-dihydro- 1A1Cs
1717 CH2CHOCHCH2 Vinyl ether 1A1C2v
1718 CH2CHOCHCH2 Vinyl ether 1AC1
1719 CHOCHCHCH3 2-Butenal 1A'Cs
1720 C4H6S Thiophene, 2,3-dihydro- 1AC1
1721 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1722 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1723 CH2CHSCHCH2 Divinyl sulfide   
1724 C2H6N2O Urea, methyl- 1AC1
1725 C3H6O2 1,3-Dioxolane 1AC1
1726 CH3CH2COOH Propanoic Acid 1A'Cs
1727 CH3COOCH3 methyl acetate 1A'Cs
1728 HCOOC2H5 Ethyl formate 1A'Cs
1729 C2H6O2S Dimethyl sulfone 1A1C2v
1730 CH3SSSCH3 dimethyl trisulfide 1AC2
1731 C3H7NO dimethylformamide 1A'Cs
1732 C3H7NO Propanamide 1A'C1
1733 C2H3OC2H5 Ethene, ethoxy- 1AC1
1734 C4H8O Cyclobutanol 1A'C1
1735 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1736 CH3COCH2CH3 2-Butanone 1AC1
1737 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1738 CHOCH2CH2CH3 Butanal 1A'Cs
1739 C4H8S Thiophene, tetrahydro- 1AC1
1740 C3H8O2 1,3-Propanediol 1A1C1
1741 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1742 C3H8O2 Methane, dimethoxy- 1AC2
1743 C3H8O2 Propylene glycol 1AC1
1744 C3H8S2 1,3-Propanedithiol 1A1C1
1745 C4H10O 1-Butanol 1A'Cs
1746 C4H10O 1-Propanol, 2-methyl- 1AC1
1747 C4H10O 2-Butanol, (.+/-.)- 1AC1
1748 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1749 C4H10O Ethoxy ethane 1A1C2v
1750 C4H10O Methyl propyl ether 1AC1
1751 C4H10O Propane, 2-methoxy- 1A'Cs
1752 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1753 C2H5SC2H5 Diethyl sulfide 1A1C2v
1754 C4H9SH 1-Butanethiol   
1755 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1756 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1757 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1758 FNO3 Fluorine nitrate 1A'Cs
1759 ClONO2 Chlorine nitrate 1A'Cs
1760 BrONO2 Bromine nitrate 1A'Cs
1761 TiCl4 Titanium tetrachloride 1A1Td
1762 ClO4- perchlorate anion 1A1Td
1763 BF4- tetrafluoroboron anion 1A1Td
1764 ClFO3 Perchloryl fluoride 1A1Cs
1765 SO2F2 Sulfuryl fluoride 1A1C2v
1766 SO2Cl2 Sulfuryl chloride 1A1C2v
1767 F3NO Nitrogen trifluoride oxide 1A1C3v
1768 F3PO Phosphoryl fluoride 1A1C3v
1769 Cl3PO Phosphoryl chloride 1A1C3v
1770 CF4 Carbon tetrafluoride 1A1Td
1771 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1772 SiF4 Silicon tetrafluoride 1A1Td
1773 CF2Cl2 difluorodichloromethane 1A1C2v
1774 TiF4 Titanium tetrafluoride 1A1Td
1775 CFCl3 Trichloromonofluoromethane 1A1C3v
1776 CF3Br Bromotrifluoromethane 1A1C3v
1777 GeF4 Germanium tetrafluoride 1A1Td
1778 CCl4 Carbon tetrachloride 1A1Td
1779 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1780 SiCl4 Silane, tetrachloro- 1A1Td
1781 CBrCl2F bromodichlorofluoromethane   
1782 CF3I trifluoroiodomethane 1A1C3v
1783 CBrCl3 Methane, bromotrichloro- 1A1C3v
1784 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1785 GeCl4 Germanium Tetrachloride 1A1Td
1786 CBr2ClF dibromochlorofluoromethane   
1787 CBr2Cl2 dibromodichloromethane 1A1C2v
1788 CCl3I trichloroiodomethane   
1789 CFBr3 fluorotribromomethane 1A1C3v
1790 CBr3Cl tribromochloromethane 1A1C3v
1791 CBr4 Carbon tetrabromide 1A1Td
1792 SiBr4 Silicon tetrabromide 1A1Td
1793 GeBr4 Germanium tetrabromide   
1794 ClOF3 Chlorine trifluoride oxide 1A'Cs
1795 SF4 Sulfur tetrafluoride 1A1C2v
1796 SeF4 Selenium tetrafluoride   
1797 SCl4 Sulfur tetrachloride   
1798 C2HF3 Trifluoroethylene 1A'Cs
1799 C2HF3+ Trifluoroethylene cation 2A"Cs
1800 CHClCCl2 Trichloroethylene 1A'Cs
1801 HClO4 perchloric acid 1ACs
1802 HSO3F Fluorosulfonic acid 1AC1
1803 CF3OH trifluoromethanol 1A'Cs
1804 CH2ClCCCl 1,3-dichloropropyne   
1805 CHCl2CCH 3,3-dichloropropyne   
1806 CHCl2CHO dichloroacetaldehyde 1AC1
1807 CHCl2CHO dichloroacetaldehyde   
1808 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1809 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1810 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1811 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1812 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1813 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1814 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1815 SiCl3CH3 methyltrichlorosilane 1A1C3v
1816 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1817 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1818 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1819 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1820 CH2FCH2CH2F 1,3-difluoropropane   
1821 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1822 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1823 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1824 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1825 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1826 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1827 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1828 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1829 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1830 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1831 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1832 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1833 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1834 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1835 C2H2N2O Furazan   
1836 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1837 NH3BF3 Amminetrifluoroboron 1A1C3v
1838 C6H2 hexatriyne 1ΣgD∞h
1839 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1840 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1841 C6H4 Benzyne 1A1C2v
1842 C6H5 phenyl 2A1C2v
1843 C6H5- phenyl anion 1A1C2v
1844 C6H6 Prismane   
1845 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1846 C6H6 2,4-Hexadiyne 1A1'D3h
1847 C6H6 Benzene 1A1gD6h
1848 C6H6 Benzvalene 1A1C2v
1849 C6H6 Dewar Benzene   
1850 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1851 C6H6 Trimethylenecycopropane 1A'D3h
1852 C6H7+ benzene, protonated 1A1C2v
1853 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1854 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1855 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1856 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1857 C6H8 1,4-Cyclohexadiene 1AgC2v
1858 C6H8 3-Methylenecyclopentene 1AC1
1859 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1860 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1861 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1862 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1863 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1864 C6H10 1,4-Hexadiene, (E)- 1AC1
1865 C6H10 1,4-Hexadiene, (Z)- 1AC1
1866 C6H10 1,5-Hexadiene 1AgC2
1867 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1868 C6H10 1-Hexyne 1A'Cs
1869 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1870 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1871 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1872 C6H10 2-Hexyne 1A'C1
1873 C6H10 3-Hexyne 1A1C2v
1874 C6H10 Cyclopentene, 1-methyl- 1AC1
1875 C6H10 Cyclopentene, 3-methyl- 1AC1
1876 C6H10 Cyclopentene, 4-methyl- 1AC1
1877 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1878 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1879 C6H12 (E)-2-Hexene 1AC1
1880 C6H12 (E)-3-methylpent-2-ene 1AC1
1881 C6H12 (E)-hex-3-ene 1AGCi
1882 C6H12 (Z)-3-methylpent-2-ene 1AC1
1883 C6H12 (Z)-hex-2-ene 1AC1
1884 C6H12 (Z)-hex-3-ene 1AC2
1885 C6H12 2,3-dimethylbut-1-ene 1A'C2
1886 C6H12 Cyclohexane 1A1gChair
1887 C6H12 Cyclohexane 1Atwist boat
1888 C6H12 Cyclopentane, methyl- 1AC1
1889 C6H12 Ethylcyclobutane 1AC1
1890 C6H12 hex-1-ene 1A'Cs
1891 C6H14 Butane, 2,2-dimethyl- 1A'C1
1892 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1893 C6H14 Hexane 1AgC2h
1894 C6H14 Pentane, 2-methyl- 1AC1
1895 C6H14 Pentane, 3-methyl- 1A'Cs
1896 C4N2 2-Butynedinitrile 1ΣgD∞h
1897 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1898 C4H2N2 Fumaronitrile 1AgC2h
1899 C2H2N4 sym-tetrazine 1AgD2h
1900 CH3N5 5-Aminotetrazole 1AC1
1901 C4H4N2 1,3-Diazine 1A1C2v
1902 C4H4N2 Pyrazine 1AgD2h
1903 C4H4N2 Pyridazine 1A1C2v
1904 C4H4N2 Succinonitrile 1AgC2h
1905 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1906 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1907 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1908 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1909 C5H5N Pyridine 1A1C2v
1910 B3N3H6 borazine 1A1'D3h
1911 C6H6 Fulvene 1A1C2v
1912 C5H6N+ Pyridinium 1A1C2v
1913 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1914 C5H7N (E)-2-Pentenenitrile 1A'Cs
1915 C5H7N (E)-3-Pentenenitrile 1AC1
1916 C5H7N (Z)-2-Pentenenitrile 1AC1
1917 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1918 C5H7N Cyclobutanecarbonitrile 1A'Cs
1919 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1920 C5H9N Butanenitrile, 2-methyl- 1AC1
1921 C5H9N Pentanenitrile 1A'Cs
1922 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1923 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1924 C5H11N Cyclopentanamine 1A'Cs
1925 C5H11N Piperidine 1A'NH equatorial
1926 C5H11N Piperidine 1A'NH axial
1927 C4H12N2 1,2-Butanediamine 1AC1
1928 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1929 Na2CO3 Sodium Carbonate 1A1C2v
1930 C2O4-- oxalate anion 1A1D2d
1931 MgSO4 Magnesium Sulfate 1A1C2v
1932 N2O4 Dinitrogen tetroxide 1AgD2d
1933 C3H2O3 vinylene carbonate   
1934 C2H2O4 Oxalic Acid 1AgC2h
1935 C2H3NO3 Oxamic acid 1A'H out
1936 C2H3NO3 Oxamic acid 1A'H in
1937 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1938 C2H4N2O2 Oxalamide 1AgC2h
1939 C2H4N2S2 Ethanedithioamide 1AGC2h
1940 C2H4CO3 Ethylene carbonate 1A1C2v
1941 C2H4CO3 Ethylene carbonate 1AC2
1942 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1943 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1944 C2H4O4 Formic acid dimer 1AGC2h
1945 C4H5NO 3-Methylisoxazole 1AC1
1946 C4H5NO Isoxazole, 5-methyl- 1AC1
1947 C4H5NS 4-Methylthiazole 1AC1
1948 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1949 C5H6O 2H-Pyran   
1950 C5H6O 2-methylfuran 1A'Cs
1951 C5H6O 3-Methylfuran 1A'Cs
1952 C5H6O Pentadienal   
1953 C5H6S Thiophene, 2-methyl- 1A'Cs
1954 C5H6S Thiophene, 3-methyl- 1A'Cs
1955 C4H6O2 γ–Butyrolactone 1AC1
1956 C4H6O2 2,3-Butanedione 1AgC2h
1957 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1958 C4H6O2 Crotonic Acid 1A'Cs
1959 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1960 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1961 C4H6OS Vinyl sulfoxide 1A'Cs
1962 CH6N4S Carbonothioic dihydrazide 1AC2
1963 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1964 C2H6N2O2 Dimethylnitroamine 1AC1
1965 C3H6O3 1,3,5-Trioxane 1A1C1
1966 C3H6S3 1,3,5-Trithiane 1A1C3v
1967 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1968 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1969 C4H7NO 2-Pyrrolidinone 1AC1
1970 C4H7NO Ethoxyacetonitrile 1A'Cs
1971 C4H7NO Methacrylamide 1AC1
1972 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1973 C3H7ONO Propyl nitrite 1A'Cs
1974 C3H7ONO Propyl nitrite 1AC1
1975 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1976 CH3CH(NH2)COOH Alanine 1AC1
1977 CH3NHCH2COOH Sarcosine 1AC1
1978 NH2CH2CH2COOH β–alanine 1AC1
1979 NH2COOC2H5 Urethane 1AC1
1980 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1981 C5H8O Cyclopentanone 1AC2
1982 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1983 C5H8O Methyl cyclopropyl ketone 1A'Cs
1984 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1985 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1986 NH2CONHC2H5 Urea, ethyl- 1AC1
1987 C4H8O2 1,3-Dioxane 1A'Cs
1988 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1989 C4H8O2 1,4-Dioxane 1AgC2h
1990 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1991 C4H8O2 Ethyl acetate 1A'Cs
1992 C4H8OS s-Ethyl thioacetate 1AC1
1993 C3H8O3 1,2,3-Propanetriol 1AC1
1994 C3H8O2S (Methylsulfonyl)ethane 1AC1
1995 C4H9NO Butanamide 1AC1
1996 C4H9NO Propanamide, 2-methyl- 1AC1
1997 C5H10O 2-Butanone, 3-methyl- 1AC1
1998 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1999 C5H10O 2-methylbutyraldehyde 1AC1
2000 C5H10O 3-Pentanone 1A1C2v
2001 C5H10O Cyclopentanol 1AC1
2002 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2003 C5H10O Pentanal 1A'C1
2004 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2005 C5H10S 3-Ethylthio-1-propene 1A'C1
2006 C5H10S Cyclopentanethiol 1AC1
2007 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2008 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2009 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2010 C4H10O2 1,3-Butanediol 1AC1
2011 C4H10O2 1,4-Butanediol 1AgC2h
2012 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2013 C4H10OS Diethyl sulfoxide 1AC1
2014 C4H10S2 1,4-Butanedithiol 1AgC2h
2015 C4H11NO Diethylhydroxylamine 1A'Cs
2016 C5H12O 1-Butanol, 2-methyl- 1AC1
2017 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2018 C5H12O 1-Pentanol 1A'Cs
2019 C5H12O 2-Butanol, 3-methyl- 1AC1
2020 C5H12O 2-Pentanol 1AC1
2021 C5H12O 3-Pentanol 1AC1
2022 C5H12O Butane, 1-methoxy- 1A'Cs
2023 C5H12O Propane, 1-ethoxy- 1A'Cs
2024 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2025 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2026 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2027 C5H12S 1-Pentanethiol 1A'C1
2028 C5H12S 1-Propanethiol, 2,2-dimethyl-   
2029 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2030 C5H12S Butane, 1-(methylthio)- 1A'Cs
2031 C5H12S Ethyl propyl sulfide 1A'Cs
2032 C5H12S Propane, 2-(ethylthio)- 1A'C1
2033 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2034 C4F2 difluorobutadiyne   
2035 ClCOClCO Oxalyl chloride 1AGC2h
2036 CF3CN Acetonitrile, trifluoro- 1A1C3v
2037 B2Cl4 Diboron tetrachloride 1A1D2
2038 C2F4 Tetrafluoroethylene 1AgD2h
2039 C2ClF3 Ethene, chlorotrifluoro-   
2040 CF2CCl2 difluorodichloroethylene 1A1C2v
2041 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2042 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2043 C2Cl4 Tetrachloroethylene 1AgD2h
2044 C2Br4 tetrabromoethene   
2045 CF3OF Trifluoromethylhypofluorite 1A'Cs
2046 SiF5- silicon pentafluoride anion   
2047 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2048 PF5 Phosphorus pentafluoride 1A1'D3h
2049 AsF5 Arsenic pentafluoride 1A1'D3h
2050 PCl5 Phosphorus pentachloride 1A1'C4v
2051 SF5 Sulfur pentafluoride 2A1C4v
2052 SF5+ pentafluoro sulfur cation 1A1'D3h
2053 BrF5 bromine pentafluoride 1A1C4v
2054 ClF5 chlorinepentafluoride 1A1C4v
2055 IF5 pentafluoroiodine   
2056 CF3CHO trifluoroacetaldehyde 1A'Cs
2057 CCl3CHO trichloroacetaldehyde 1A'Cs
2058 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2059 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2060 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2061 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2062 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2063 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2064 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2065 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2066 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2067 CF3COOH trifluoroacetic acid 1A'Cs
2068 C4H3ClO Furan, 2-chloro 1A'Cs
2069 C4H3ClO Furan,3-chloro 1A'Cs
2070 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2071 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2072 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2073 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2074 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2075 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2076 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2077 C5H11Cl Pentane, 1-chloro- 1A'Cs
2078 C4H8O2 Butanoic acid 1AC1
2079 C6H5CH2 benzyl radical 2B1Cs
2080 C7H7 cycloheptatrienyl radical 2A2C2v
2081 C7H7+ cycloheptatrienyl cation 1A1'D7h
2082 C6H5CH3 toluene 1A'Cs
2083 C7H8 Norbornadiene 1A1C2v
2084 C7H12 Norbornane 1A1C2v
2085 C7H14 cycloheptane 1AC2
2086 C7H16 2-methylhexane 1AC1
2087 C7H16 3-methylhexane 1AC1
2088 C7H16 heptane 1A1C2v
2089 CH(CN)3 tricyanomethane   
2090 HN=C=C(CN)2 Dicyanoketenimine   
2091 C6H5NH2 aniline 1A'Cs
2092 C6H13N cyclohexanamine 1AC1
2093 C6H15N triethylamine 1AC3
2094 C4H2O3 Maleic Anhydride 1A1C2v
2095 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2096 C5H4O2 furfural 1A'OCCO cis
2097 C5H4O2 furfural 1A'OCCO trans
2098 C6H5OH phenol 1A'Cs
2099 C6H6O 2,5-Cyclohexadienone 1A1C2v
2100 HO2CCHNH2CH2OH Serine 1AC1
2101 C5H8O2 Acetylacetone 1AC2
2102 C7H10 Norbornene   
2103 C6H10O cyclohexanone 1A'Cs
2104 C6H12O Oxepane   
2105 C3H7OC3H7 di-n-propyl ether 1A1C2v
2106 C3H7OC3H7 di-n-propyl ether 1AC2
2107 F2CCCF2 tetrafluoroallene   
2108 CF3COO- trifluoro acetate anion 1A'Cs
2109 CF3COF trifluoroacetyl fluoride 1A'Cs
2110 PF6 Hexafluorophosphate neutral 2B2C2v
2111 PF6- Hexafluorophosphate ion 1A1GOh
2112 SF6 Sulfur Hexafluoride 1A1GOh
2113 SeF6 Selenium hexafluoride 1A1GOh
2114 SF5Cl sulfur chloropentafluoride 1A1C4v
2115 CF3CHF2 pentafluoroethane 1A'Cs
2116 C6H5Cl chlorobenzene 1A1C2v
2117 C6H5Br bromobenzene 1A1C2v
2118 C8H6 Calicene 1A1C2v
2119 C6H5CCH phenylacetylene 1A1C2v
2120 C8H6 benzocyclobutadiene 1A1C2v
2121 C8H6 Pentalene 1AgC2h
2122 C6H5CHCH2 Styrene 1A'Cs
2123 C8H8 cubane 1A1GOh
2124 C8H8 cyclooctatetraene 1A1D2d
2125 C6H5CH2CH3 Ethylbenzene 1A'Cs
2126 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2127 C8H14 Bicyclo[2.2.2]octane 1A1D3
2128 C8H16 cyclooctane 1A1D4d
2129 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2130 C8H18 Octane 1AGC2h
2131 C6H5CN phenyl cyanide 1A1C2v
2132 C6H12N2 Triethylenediamine 1A1'D3h
2133 S4N4 Tetrasulfur tetranitride   
2134 C6H4O2 parabenzoquinone 1AgD2h
2135 C6H5CHO benzaldehyde 1A'Cs
2136 C6H5OCH3 Anisole 1A'Cs
2137 C5H9NO2 Proline 1AC1
2138 C6H12O2 Methyl pivalate 1AC1
2139 C6H12O2 Hexanoic acid 1A1Cs
2140 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2141 C4F4 tetrafluorcyclobutadiene 1AGC2h
2142 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2143 CF3CF2Cl pentafluorochloroethane 1A'Cs
2144 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2145 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2146 C2F6 hexafluoroethane 1A1gD3d
2147 C2Cl6 hexachloroethane 1A1gD3d
2148 C6H4F2 orthodifluorobenzene 1A1C2v
2149 C6H4F2 1,4-difluorobenzene 1AgD2h
2150 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2151 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2152 C6H4Cl2 1,4-dichlorobenzene   
2153 C6H5NO nitrosobenzene 1A'Cs
2154 C9H8 Indene 1A'Cs
2155 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2156 C9H12 n-propyl benzene 1A'Cs
2157 C9H20 Nonane 1A1C2v
2158 C(CN)4 tetracyanomethane 1A1Td
2159 C5H4N4 purine 1ACs
2160 C8H7N Indole 1A'Cs
2161 C3H3N3O3 cyanuric acid 1A1'D3h
2162 C6H5NO2 Nitrobenzene 1A1C2v
2163 C6H5COOH benzoic acid 1A'Cs
2164 CH3COC6H5 acetophenone 1AC1
2165 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2166 C3F6 hexafluoropropene   
2167 C6H3F3 Benzene trifluoride 123 1A1C2v
2168 C8H18O 1-Octanol   
2169 C10H8 Azulene 1A1C2v
2170 C10H8 naphthalene 1AgD2h
2171 C10H10 bullvalene   
2172 C10H16 adamantane 1A1Td
2173 C6N4 Tetracyanoethylene 1AGD2h
2174 C10H22 Decane 1AGC2h
2175 C4F6 perfluorobutadiene 1AgC2h
2176 C4F6 perfluorobutadiene 1AC2
2177 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2178 C3F8 perfluoropropane 1A1C2v
2179 B12H12-- Dodecahydrododecaborate(2-)   
2180 C12H8 biphenylene 1AgD2h
2181 C12H10 biphenyl 1AD2
2182 C12H10 Heptalene 1AC2
2183 C6H12O6 Inositol 1A1GD3d
2184 C6F6 hexafluorobenzene 1A1GD6h
2185 S2F10 disulphur decafluoride   
2186 C13H10 Fluorene   
2187 C14H10 Anthracene 1AgD2h
2188 C14H14 Bibenzyl 1AC2
2189 C12H10N2 azobenzene 1AGC2h
2190 C6H5COC6H5 benzophenone 1AC2
2191 C16H10 Pyrene 1AgD2h
2192 C19H16 Triphenylmethane 1AC3
2193 C24H12 Coronene 1A1GD6h
2194 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 anion iodine-  
22 I+ Iodine atom cation iodine+  
23 Fe Iron atom fe  
24 Xe Xenon atom xe  
25 XeH+ Xenon, protonated xeh+  
26 Co Cobalt atom cobalt  
27 Ni Nickel atom ni  
28 TiN Titanium mononitride tin  
29 SbN Antimony nitride sbn  
30 TeO Tellurium monoxide teo  
31 Te2 Tellurium diatomic te2  
32 H2ONH3 Water Ammonia Dimer h2onh3  
33 KI Potassium Iodide ki  
34 ZnF- Zinc monofluoride anion znf-  
35 ZnF+ Zinc monofluoride cation znf+  
36 AlI Aluminum monoiodide ali  
37 SbF Antimony monofluoride sbf  
38 SbCl Antimony monochloride sbcl  
39 IO Iodine monoxide io  
40 HOI Hypoiodous acid hoi  
41 FHF Hydrogen difluoride fhf  
42 SiH3I Silyl Iodide sih3i  
43 CuCN Copper cyanide cucn  
44 HCNN diazomethyl radical hcnn  
45 NH2BHNH2 diaminoborane nh2bhnh2  
46 NH2CH2NH3+ diaminoethane, protonated pdam  
47 SCTe Carbon sulfide Telluride scte  
48 TeO2 Tellurium Dioxide teo2  
49 CS2H+ Carbon disulfide, protonated cs2h+  
50 HNNO nitrosoazane hnno  
51 CH3CO- Acetyl anion ch3co-  
52 NH3CHO+ Formamide, N-Protonated nh3cho+  
53 CH3OOH Methyl peroxide ch3ooh  
54 H2OH2CO water formaldehyde dimer h2oh2co  
55 CH3OHH2O methanol water dimer ch3ohh2o  
56 H2OCH3OH water methanol dimer h2och3oh  
57 INO Nitrosyl iodide ino  
58 I3- triiodide i3-  
59 CH2ClI chloroiodomethane ch2cli  
60 CH2BrI bromoiodomethane ch2bri  
61 CH2CHF+ fluoroethene cation ch2chf+  
62 C2H3I Vinyl iodide c2h3i  
63 CH3SiFH2 fluoromethylsilane ch3sifh2  
64 XeF2 Xenon difluoride xef2  
65 B(CH3)3 trimethylborane bme3  
66 SiH(CH3)3 trimethylsilane trimsi  
67 C3H7N Azetidine azet  
68 Li2O2 dilithium dioxide li2o2  
69 Na2O2 disodium dioxide na2o2  
70 CO3 Carbon trioxide co3  
71 TeO3 Tellurium trioxide teo3  
72 C2H2CO cyclopropenone c2h2co  
73 HCCCHO 2-propynal hcccho  
74 C2H2O2+ Ethanedial cation c2h2o2+  
75 H2CS3 thiocarbonic acid h2cs3  
76 C3H4O 2-Propyn-1-ol c107197  
77 C3H4O Methylketene c6004440  
78 NH2CONH2+ Urea cation urea+  
79 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
80 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
81 HCOOHH2O Formic acid water dimer hcoohh2o  
82 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
83 CH3COHCH3+ acetone, protonated acetoneh+  
84 H2OCH3OCH3 water dimethylether dimer h2och3och3  
85 Na2F2 Sodium Fluoride Dimer na2f2  
86 AlBr3 Aluminum Bromide albr3  
87 ClO3 Chlorine trioxide clo3  
88 BrO3- Bromate anion bro3-  
89 SbF3 Antimony Trifluoride sbf3  
90 SbCl3 Antimony Trichloride sbcl3  
91 AsBr3 Arsenic tribromide asbr3  
92 ClSSCl Disulfur dichloride s2cl2  
93 IF3 iodone trifluoride if3  
94 CHF2I difluoroiodomethane chf2i  
95 CHFClI fluorochloroiodomethane chfcli  
96 CHCl2I dichloroiodomethane chcl2i  
97 CHI3 Iodoform chi3  
98 C2H2Br2 1,1-dibromoethene c2h2br2  
99 CH2FCHO Fluoroacetaldehyde ch2fcho  
100 CH2CFCH3 2-fluoropropene 2fpro  
101 C3H9O+ trimethyl oxonium cation c3h9o+  
102 C5H7 1,3-pentadienyl radical pdyl  
103 CH3CCCH2CH3 2-Pentyne 2pentyne  
104 C2H3N3 1H-1,2,4-Triazole c288880  
105 C4H5N 2H-pyrrole pyrrole2  
106 C4H5N 3H-pyrrole pyrrole3  
107 CH2CHCH2CN Allylcyanide ch2chch2cn  
108 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
109 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
110 CH3C(O)OO acetyl peroxy radical ch3coo2  
111 C4H4O+ Furan cation furan+  
112 C4H8O Furan, tetrahydro- thf  
113 C4H10O+ 1-Butanol cation butanol1+  
114 CCl4+ Carbon tetrachloride cation ccl4+  
115 CFClBrI fluorochlorobromoiodomethane cfclbri  
116 CF2I2 difluorodiiodomethane cf2i2  
117 CCl2I2 dichlorodiiodomethane ccl2i2  
118 CBr3I tribromoiododmethane cbr3i  
119 CI4 tetraiodomethane ci4  
120 SiI4 silicon tetraiodide sii4  
121 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
122 CHClCCHCl 1,3-dichloroallene chclcchcl  
123 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
124 NH3BCl3 Amminetrichloroboron nh3bcl3  
125 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
126 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
127 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
128 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
129 C4H9F 1-fluorobutane butaf1  
130 CH3CHFCH2CH3 2-fluorobutane butaf2  
131 XeF4 Xenon tetrafluoride xef4  
132 C6H6 3,4-Dimethylenecyclobutene cb34m  
133 C6H6+ Benzene cation c6h6+  
134 C6H8 1,3-Cyclohexadiene cyhexadiene13  
135 C6H10 cyclohexene cyclohexene  
136 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
137 C6H12 2,3-dimethyl-but-2-ene tmeet  
138 C6H12 3-methylenepentane c760214  
139 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
140 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
141 C3H3N3 1,3,5-Triazine triazine135  
142 C5H5N E-2,4-pentadienenitrile bdcn  
143 Li2CO3 Lithium Carbonate li2co3  
144 C4H4O2 2(5H)-Furanone furanone  
145 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
146 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
147 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
148 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
149 HCONH2CN2H4 formamide aminomethanimine dimer d13  
150 C5H10O 2-Pentanone mpk  
151 C5H12S 2-Butanethiol, 2-methyl- c1679090  
152 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
153 B2F4 Diboron tetrafluoride b2f4  
154 C2F4+ Tetrafluoroethylene cation c2f4+  
155 C2FCl3 fluorotrichloroethene c2fcl3  
156 SbCl5 Antimony pentachloride sbcl5  
157 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
158 C7H8 cycloheptatriene cht  
159 C7H8 Quadricyclane qucy  
160 C6H7N 2-Methylpyridine mp  
161 C6H13N 2-Methylpiperidine pip2m  
162 N2O5 Dinitrogen pentoxide n2o5  
163 C6H5O phenoxy radical phenoxy  
164 C5H5NO 2(1H)-Pyridinone c72762006  
165 C5H5NO 2(3H)-Pyridinone c9000048  
166 C5H5NO 2(5H)-Pyridinone c9000037  
167 C5H5NO 2-Pyridinol c109104  
168 C5H5NO 3(2H)-Pyridinone c9000004  
169 C5H5NO 3(4H)-Pyridinone c9000026  
170 C5H5NO 3(6H)-Pyridinone c9000015  
171 C5H5NO 3-Pyridinol c109002  
172 C5H5NO 4(1H)-Pryidinone c9000060  
173 C5H5NO 4(3H)-Pryidinone c9000059  
174 C5H5NO 4-Pyridinol c626642  
175 C6H6O 2,4-Cyclohexadienone c24599573  
176 C6H5SH Benzenethiol phsh  
177 C4H8O2S Sulfolane sulfolane  
178 CH(C2H3)3 trivinyl methane tvm  
179 C6H12O hexanal c6h12o  
180 CF3COCl trifluoroacetyl chloride cf3cocl  
181 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
182 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
183 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
184 CCl3CHCl2 pentachloroethane ccl3chcl2  
185 C6H5F Fluorobenzene bzf  
186 CH3C6H4CH3 meta-xylene mxylene  
187 CH3C6H4CH3 paraxylene pxylene  
188 C4O4-- squarate dianion c4o4--  
189 S8 Octasulfur s8  
190 C4H4N2O2 Uracil uracil  
191 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
192 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
193 IF7 Iodine heptafluoride if7  
194 C6H4F2 metadifluorobenzene mdfb  
195 C6N4- tetracyanoethylene anion tcne-  
196 Fe(CO)5 Iron pentacarbonyl ipc  
197 Fe(C5H5)2 ferrocene fecp2  
198 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
199 C12H8 Acenaphthylene acenaph  
200 C14H10 Phenanthrene phenanthrene  
201 C18H12 Tetracene tetracene