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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 /6-31G(2df,p)

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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 Na+ Sodium atom cation 1SKh
20 K Potassium atom 2SKh
21 K- Potassium atom anion 1SKh
22 K+ Potassium atom cation 1SKh
23 Cu- Copper atom anion 1SKh
24 Cu+ Copper atom cation 1SKh
25 LiH Lithium Hydride 1ΣC∞v
26 LiH- lithium hydride anion 2ΣC∞v
27 LiH+ lithium hydride cation 2ΣC∞v
28 NaH sodium hydride 1ΣC∞v
29 NaH- sodium hydride anion 2ΣC∞v
30 NaH+ sodium hydride cation 2ΣC∞v
31 KH Potassium hydride 1ΣC∞v
32 KH+ Potassium hydrogen cation 2ΣC∞v
33 CuH Copper monohydride 1ΣC∞v
34 Be Beryllium atom 1SKh
35 Be- Beryllium atom anion 2PKh
36 Be+ Beryllium atom cation 2SKh
37 Mg Magnesium atom 1SKh
38 Mg- Magnesium atom anion 2PKh
39 Mg+ Magnesium atom cation 2SKh
40 Ca Calcium atom 1SKh
41 Ca- Calcium atom anion 2DKh
42 Zn Zinc atom 1SKh
43 BeH beryllium monohydride 2ΣC∞v
44 BeH- berylium monohydride anion 1ΣC∞v
45 BeH+ beryllium monohydride cation 1ΣC∞v
46 MgH magnesium monohydride 2ΣC∞v
47 MgH- magnesium monohydride anion 1ΣC∞v
48 MgH+ magnesium monohydride cation 1ΣC∞v
49 CaH Calcium monohydride 2ΣC∞v
50 CaH+ Calcium monohydride cation 2ΣC∞v
51 TiH Titanium monohydride 4ΦC∞v
52 ZnH Zinc monohydride 2ΣC∞v
53 ZnH+ Zinc, protonated   
54 BeH2 beryllium dihydride 1ΣgD∞h
55 BeH2+ Beryllium dihydride cation 2ΣC∞v
56 BeH2+ Beryllium dihydride cation 2ΣuD∞h
57 BeH2+ Beryllium dihydride cation   
58 MgH2 magnesium dihydride 1ΣgD∞h
59 CaH2 Calcium Hydride 1ΣgD∞h
60 ZnH2 Zinc hydride 1ΣgD∞h
61 B Boron atom 2PKh
62 B Boron atom 4PKh
63 B- Boron atom anion 3PKh
64 B+ Boron atom cation 1SKh
65 Al Aluminum atom 2PKh
66 Al- Aluminum atom anion 3PKh
67 Al+ Aluminum atom cation 1SKh
68 Sc Scandium atom 2DKh
69 Sc+ Scandium cation 3DKh
70 Ga Gallium atom 2P 
71 Ga- Gallium atom anion 3POh
72 Ga+ Gallium atom cation 1S 
73 BH Boron monohydride 1ΣC∞v
74 BH Boron monohydride 3ΠC∞v
75 BH- boron monohydride anion 2ΠC∞v
76 BH- boron monohydride anion 4ΣC∞v
77 BH+ boron monohydride cation 2ΣC∞v
78 AlH aluminum monohydride 1ΣC∞v
79 AlH- aluminum monohydride anion 2ΠC∞v
80 AlH+ aluminum monohydride cation 2ΣC∞v
81 ScH Scandium monohydride 1ΣC∞v
82 ScH+ Scandium monohydride cation 2ΣC∞v
83 GaH Gallium monohydride 1ΣC∞v
84 GaH+ Gallium monohydride cation 2ΣC∞v
85 BH2 boron dihydride 2A1C2v
86 BH2- boron dihydride anion 3B1C2v
87 BH2- boron dihydride anion 1A1C2v
88 BH2+ Boron dihydride cation 1ΣgD∞h
89 AlH2 aluminum dihydride 2A1C2v
90 AlH2- aluminum dihydride anion 1A1C2v
91 AlH2+ aluminum dihydride cation 1ΣgD∞h
92 BH3 boron trihydride 1A1'D3h
93 BH3- boron trihydride anion 2A2"D3h
94 BH3+ boron trihydride cation 2E'D3h
95 BH3+ boron trihydride cation 2B2C2v
96 BH3+ boron trihydride cation  C2v
97 AlH3 aluminum trihydride 1A1'D3h
98 AlH3- aluminum trihydride anion 2A2"D3h
99 AlH3- aluminum trihydride anion  C3v
100 AlH3+ aluminum trihydride cation 2ED3h
101 AlH3+ aluminum trihydride cation 2A1C2v
102 ScH3 Scandium trihydride 1A1'D3h
103 ScH3 Scandium trihydride 1A1C3v
104 GaH3 Gallium trihydride 1A1'D3h
105 BH4 borohydride 2B2C2v
106 BH4- borohydride anion 1A1Td
107 C Carbon atom 3P0Kh
108 C Carbon atom 3P1Kh
109 C- Carbon atom anion 4SKh
110 C- Carbon atom anion 2DKh
111 C+ Carbon atom cation 2PKh
112 Si Silicon atom 3PKh
113 Si Silicon atom 1SKh
114 Si- Silicon atom anion 4SKh
115 Si+ Silicon atom cation 2PKh
116 Ti Titanium atom 3FKh
117 Ge Germanium atom 3PKh
118 Ge- Germanium anion 4SKh
119 Ge+ Germanium cation 2PKh
120 CH Methylidyne 2Π1/2C∞v
121 CH Methylidyne 4Σ-C∞v
122 CH- methylidyne anion 3ΣC∞v
123 CH+ Methylidyne cation 1ΣC∞v
124 SiH Silylidyne 2ΠC∞v
125 SiH- silicon monohydride anion 3ΣC∞v
126 SiH+ silicon monohydride cation 1ΣC∞v
127 GeH germylidene 2ΠC∞v
128 GeH+ Germaniun monohyrdide cation 1ΣC∞v
129 CH2 Methylene 3B1C2v
130 CH2 Methylene 3ΣGD∞h
131 CH2 Methylene 1A1C2v
132 CH2- methylene anion 2B1C2v
133 CH2+ methylene cation 2A1C2v
134 CH2+ methylene cation 2ΠD∞h
135 SiH2 silicon dihydride 1A1C2v
136 SiH2 silicon dihydride 3B1C2v
137 SiH2- silicon dihydride anion 2B1C2v
138 SiH2+ silicon dihydride cation 2A1C2v
139 GeH2 germylene 1A1C2v
140 GeH2- germylene anion 2B1C2v
141 CH3 Methyl radical 2A1D3h
142 CH3- methyl anion 1A1C3v
143 CH3+ methyl cation 1A1'D3h
144 SiH3 Silyl radical 2A1C3v
145 SiH3- Silyl anion 1A1C3v
146 SiH3+ Silyl cation 1A1'D3h
147 GeH3 Germyl radical 2A1C3v
148 GeH3+ germyl cation 1A1'D3h
149 CD4 methane-d4 1A1Td
150 CH2D2 methane-d2 1A1C2v
151 CH3D methane-d 1A1C3v
152 CH4 Methane 1A1Td
153 CH4- Methane anion 2A1Td
154 CH4- Methane anion 2A1C3v
155 CH4+ Methane cation 2B1C2v
156 CH4+ Methane cation 2T2Td
157 CH4+ Methane cation 2B2D2d
158 CHD3 methane-d3 1A1C3v
159 SiH2D2 silane-d2   
160 SiH4 Silane 1A1Td
161 GeH4 Germane 1A1Td
162 SiH5+ Silane, protonated   
163 N Nitrogen atom 4SKh
164 N- Nitrogen atom anion 3SKh
165 N+ Nitrogen atom cation 3PKh
166 P Phosphorus atom 4SKh
167 P- Phosphorus atom anion 3PKh
168 P+ Phosphorus atom cation 3PKh
169 V Vanadium atom 4FKh
170 V+ Vanadium atom cation 5DKh
171 As Arsenic atomic 4SKh
172 As- Arsenic anion 3PKh
173 As+ Arsenic cation 3PKh
174 NH Imidogen 3Σ-C∞v
175 NH Imidogen 1Σ+C∞v
176 NH- Imidogen anion 2ΠC∞v
177 NH+ imidogen cation 2ΠC∞v
178 PH phosphorus monohydride 3Σ-C∞v
179 PH phosphorus monohydride 1ΔC∞v
180 PH- phosphorus monohydride anion 2ΠC∞v
181 PH+ phosphorus monohydride cation 2ΠC∞v
182 AsH Arsenic monohydride 3ΣC∞v
183 AsH Arsenic monohydride 1ΣC∞v
184 AsH+ Arsenic monohydride cation 2ΠC∞v
185 ND2 Amidogen-d2 2B1C2v
186 NH2 Amino radical 2B1C2v
187 NH2- amino anion 1A1C2v
188 NH2+ Amino cation 3B1C2v
189 NH2+ Amino cation 1A1C2v
190 PH2 Phosphino radical 2B1C2v
191 PH2- Phosphino anion 1A1C2v
192 PH2+ Phosphino cation 1A1C2v
193 AsH2 Arsenic dihydride 2A1C2v
194 AsH2+ Arsenic dihydride cation 1A1C2v
195 ND3 Ammonia-d3 1A1C3v
196 NH3 Ammonia 1A1C3v
197 NH3- Ammonia anion 2A1C3v
198 NH3+ ammonia cation 2A2"D3h
199 PH3 Phosphine 1A1C3v
200 PH3+ Phosphine cation 2A1C3v
201 AsH3 Arsine 1A1C3v
202 AsH3+ Arsine cation 2A1C3v
203 AsH4+ Arsonium   
204 NH4 Ammonium radical   
205 NH4+ ammonium cation 1A1Td
206 PH4 Phosphoranyl radical   
207 PH4+ phosphonium cation   
208 O Oxygen atom 3SKh
209 O- Oxygen atom anion 2PKh
210 O+ Oxygen atom cation 4SKh
211 S Sulfur atom 3PKh
212 S Sulfur atom   
213 S- Sulfur atom anion 2PKh
214 S+ Sulfur atom cation 4SKh
215 Se Selenium atom 3PKh
216 Se- Selenium atom anion 2PKh
217 Se+ Selenium atom cation 4SKh
218 DO Hydroxyl-d 2ΠC∞v
219 OH Hydroxyl radical 2ΠC∞v
220 OH- hydroxide anion 1ΣC∞v
221 OH+ hydoxyl cation 3ΣC∞v
222 OH+ hydoxyl cation 1ΣC∞v
223 DS Mercapto-d 2ΠC∞v
224 HS Mercapto radical 2ΠC∞v
225 HS- mercapto anion 1ΣC∞v
226 HS+ sulfur monohydride cation 3ΣC∞v
227 CrH Chromium hydride 6ΣC∞v
228 CrH+ Chromium hydride cation 5ΣC∞v
229 HSe Selenium monohydride 2ΠC∞v
230 HSe- selenium monohydride anion 1ΣC∞v
231 HSe+ selenium monohydride cation 3ΣC∞v
232 HSe+ selenium monohydride cation 1ΣC∞v
233 D2O Deuterium oxide 1A1C2v
234 H2O Water 1A1C2v
235 H2O- water anion 2A1C2v
236 H2O- water anion 2A'Cs
237 H2O+ water cation 2B1C2v
238 HDO Water-d1 1A1C2v
239 D2S Hydrogen sulfide-d2 1A1C2v
240 H2S Hydrogen sulfide 1A1C2v
241 H2S- Hydrogen sulfide anion 2A'Cs
242 H2S+ Hydrogen sulfide cation 2B1C2v
243 H2Se Hydrogen selenide 1A1C2v
244 H2Se+ Hydrogen selenide cation 2B1C2v
245 H3O+ hydronium cation 1A1C3v
246 H3S+ Sulfonium cation 1A1C3v
247 H3Se+ Hydrogen Selenide, protonated 1A1C3v
248 F Fluorine atom 2PKh
249 F- Fluorine atom anion 1SKh
250 F+ Fluorine atom cation 3SKh
251 F+ Fluorine atom cation 1DKh
252 Cl Chlorine atom 2PKh
253 Cl- Chlorine atom anion 1SKh
254 Cl+ Chlorine atom cation 3PKh
255 Cl+ Chlorine atom cation 1DKh
256 Br Bromine atom 2PKh
257 Br- Bromine atom anion 1SKh
258 Br+ Bromine atom cation 3PKh
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 H2Cl+ dihydrogen monochloride cation 1A1C2v
271 H2Br+ protonated hydrogen bromide 2A1C2v
272 Ne Neon atom 1SKh
273 Ne Neon atom   
274 Ne- Neon atom anion 2SKh
275 Ne+ Neon atom cation 2PKh
276 Ar Argon atom 1SKh
277 Ar- Argon atom anion 2SKh
278 Ar+ Argon atom cation 2PKh
279 Kr Krypton atom 1SKh
280 Kr+ Krypton cation 2PKh
281 HeLi+ Helium Lithium cation   
282 NeH neon hydrogen 2ΣC∞v
283 NeH+ neon hydrogen cation 1ΣC∞v
284 ArH+ Argon hydride cation 1ΣC∞v
285 KrH+ Protonated Krypton 1ΣC∞v
286 H2Ar H2 Ar dimer 1ΣC∞v
287 Li2 Lithium diatomic 1ΣgD∞v
288 Li2- lithium diatomic anion 2ΣuD∞h
289 Li2+ lithium diatomic cation 2ΣgD∞h
290 NaLi lithium sodium 1ΣC∞v
291 NaLi- lithium sodium anion 2ΣC∞v
292 LiK Lithium Potassium 1ΣC∞v
293 Na2 Sodium diatomic 1ΣgD∞h
294 Na2- sodium diatomic anion 2ΣuD∞h
295 Na2+ sodium diatomic cation 2ΣgD∞h
296 NaK Sodium Potassium 1ΣC∞v
297 NaK+ Sodium Potassium diatomic cation 1
298 K2 Potassium diatomic 1ΣgD∞h
299 LiBe Lithium Beryllium 2ΣC∞v
300 LiMg Lithium magnesium 2ΣC∞v
301 NaBe Sodium Beryllium 2ΣC∞v
302 NaMg Sodium Magnesium 2ΣC∞v
303 Be2 Beryllium diatomic 1ΣgD∞h
304 Be2 Beryllium diatomic 3ΠgD∞h
305 Be2- Beryllium diatomic anion 2ΠuD∞h
306 Be2+ Beryllium diatomic cation 2ΣuD∞h
307 BeMg Beryllium Magnesium 1ΣC∞v
308 Mg2 Magnesium diatomic 1ΣgD∞h
309 Mg2- magnesium diatomic anion 2ΠUD∞h
310 Mg2+ magnesium diatomic cation 2ΣuD∞h
311 Ca2 Calcium diatomic 1ΣGD∞h
312 LiB Lithium boride 3ΠC∞v
313 LiAl Lithium Aluminum   
314 NaAl Sodium aluminum 1ΣC∞v
315 BeB Beryllium monoboride 2ΠC∞v
316 B2 Boron diatomic 3ΣgD∞h
317 B2 Boron diatomic 1ΣgD∞h
318 B2 Boron diatomic 5ΣuD∞h
319 B2- Boron diatomic anion 4ΣgD∞h
320 B2+ Boron diatomic cation 2ΠD∞h
321 BAl Boron Aluminum 3ΣC∞v
322 Al2 Aluminum diatomic 3ΣgD∞h
323 Al2 Aluminum diatomic 1ΣgD∞h
324 Al2- aluminum diatomic anion 4ΣgD∞h
325 Al2+ aluminum diatomic cation 2ΣgD∞h
326 BGa Boron Gallium 3ΣC∞v
327 AlGa Aluminum Gallium 3ΣC∞v
328 AlGa Aluminum Gallium 1ΣC∞v
329 Ga2 Gallium diatomic 3Piu 
330 HBBH Diborane(2) 3ΣGD∞h
331 LiBH4 Lithium borohydride 1A1C3v
332 B2H4 Diborane(4) D2d 1A1D2d
333 HBHHBH Diborane(4) C2V 1A1C2v
334 B2H6 Diborane 1AgD2h
335 B2H6+ Diborane cation   
336 Al2H6 dialane 1AGD2h
337 Ga2H6 digallane 1AGD2h
338 LiC Lithium Carbide 4ΣC∞v
339 BeC Beryllium Carbide 3Σ-C∞v
340 BeC Beryllium Carbide   
341 CaC Calcium monocarbide   
342 BC boron monocarbide 4Σ-C∞v
343 BC boron monocarbide 2ΠC∞v
344 BC- boron monocarbide anion 3ΠuC∞v
345 BC- boron monocarbide anion 1Σg+C∞v
346 BC+ boron monocarbide cation 3ΣC∞v
347 BC+ boron monocarbide cation 1ΣC∞v
348 AlC Aluminum carbide 4ΣC∞v
349 BSi Boron silicide 4ΣC∞v
350 BSi Boron silicide 2ΣC∞v
351 C2 Carbon diatomic 1Σg+D∞h
352 C2 Carbon diatomic 3ΠuD∞h
353 C2- carbon diatomic anion 2ΣgD∞h
354 C2+ carbon diatomic cation 4ΣgD∞h
355 C2+ carbon diatomic cation 2ΠD∞h
356 SiC silicon monocarbide 3ΣC∞v
357 SiC silicon monocarbide 1ΣC∞v
358 SiC- silicon monocarbide anion 2ΣgC∞v
359 SiC+ silicon monocarbide cation 2ΠC∞v
360 Si2 Silicon diatomic 3ΣgD∞h
361 Si2 Silicon diatomic 1ΣgD∞h
362 Si2- silcon diatomic anion 2ΣgD∞h
363 Si2+ silcon diatomic cation 2ΠD∞h
364 GeC Germanium monocarbide 1ΣC∞v
365 GeC Germanium monocarbide   
366 SiGe Silicon Germanium   
367 Ge2 Germanium diatomic 3ΣgD∞h
368 Ge2 Germanium diatomic 1ΣGD∞h
369 C2H Ethynyl radical 2ΣC∞v
370 C2H Ethynyl radical   
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 3B2C2v
381 H2CC- vinylidene anion   
382 HCCH- acetylene anion   
383 HCCH- acetylene anion   
384 Si2H2 disilyne   
385 Si2H2 disilyne   
386 Si2H2 disilyne   
387 Si2H2 disilyne   
388 CH3Li methyl lithium 1A1C3v
389 ZnCH3 Zinc monomethyl 2A1C3v
390 CH2BH methyleneborane 1A1C2v
391 C2H3 vinyl 2A'Cs
392 C2H3- vinyl anion 1A'Cs
393 C2H3+ vinyl cation 1A1C2V bridging H
394 C2H3+ vinyl cation 1A1C2V HCCH2
395 C2H4 Ethylene 1AgD2h
396 C2H4- Ethylene anion 2B2gD2h
397 C2H4- Ethylene anion 2AgC2h
398 C2H4+ Ethylene cation 2B3uD2h
399 C2H4+ Ethylene cation 2B3D2
400 CH3CH methylmethylene 3A"Cs
401 CH2SiH2 silaethylene 1A1C2v
402 Si2H4 Disilene   
403 Si2H4 Disilene   
404 Si2H4 Disilene   
405 CH3BH2 methylborane 1A'Cs
406 C2H5 Ethyl radical 2A'Cs
407 C2H5- Ethyl anion 1A'Cs
408 C2H5+ Ethyl cation 1A1C2v
409 C2H6 Ethane 1A1gD3d
410 C2H6 Ethane 1A1'D3h
411 C2H6+ ethane cation 2BgC2h
412 C2H6+ ethane cation 2AgCi
413 CH3SiH3 methyl silane 1A1C3
414 Si2H6 disilane 1EuD3d
415 GeH3CH3 methyl germane 1A1C3v
416 C2H7+ Ethane, protonated 1AC2
417 LiN Lithium Nitride 3ΣC∞v
418 LiN Lithium Nitride 1ΣC∞v
419 LiP Lithium monophosphide   
420 LiP Lithium monophosphide   
421 BeN Beryllium mononitride 4ΣC∞v
422 BeN Beryllium mononitride 2ΠC∞v
423 BeN- Beryllium mononitride anion 1ΣC∞v
424 BeN+ Beryllium mononitride cation 3ΣC∞v
425 BeN+ Beryllium mononitride cation 1ΣC∞v
426 MgN Magnesium Nitride   
427 MgN Magnesium Nitride   
428 BN- boron nitride anion 2ΣC∞v
429 AlN- aluminum mononitride anion 2ΣC∞v
430 AlN+ aluminum mononitride cation 2ΠC∞v
431 BP Boron monophosphide 3ΠC∞v
432 BP Boron monophosphide 1ΣC∞v
433 AlP Aluminum monophosphide 3ΣC∞v
434 AlP Aluminum monophosphide 3ΠC∞v
435 AlP Aluminum monophosphide 1ΣC∞v
436 GaN Gallium mononitride 3ΠC∞v
437 GaN Gallium mononitride 1ΣC∞v
438 GaP Gallium monophosphide 3ΣC∞v
439 GaP Gallium monophosphide 1ΣC∞v
440 GaAs Gallium arsenide 3Π 
441 GaAs Gallium arsenide 1Σ 
442 BN boron nitride 3ΠC∞v
443 BN boron nitride 1ΣC∞v
444 BN+ boron nitride cation 2ΠC∞v
445 AlN Aluminum nitride 3ΠiC∞v
446 AlN Aluminum nitride 1ΣC∞v
447 CN Cyano radical 2ΣC∞v
448 CN- cyanide anion 1ΣC∞v
449 CN+ Cyano cation 1ΣC∞v
450 CP Carbon monophosphide 2ΣC∞v
451 CP- carbon monophosphide anion 1ΣC∞v
452 CP+ carbon monophosphide cation 3ΣC∞v
453 CP+ carbon monophosphide cation 1ΣC∞v
454 SiN Silicon nitride 2ΣC∞v
455 SiN- silicon mononitride anion 1ΣC∞v
456 SiN+ silicon mononitride cation 3ΠC∞v
457 SiP Silicon monophosphide 2ΠC∞v
458 SiP- Silicon monophosphide anion 1ΣC∞v
459 SiP+ Silicon monophosphide cation 3ΣC∞v
460 SiP+ Silicon monophosphide cation 1ΣC∞v
461 N2 Nitrogen diatomic 1ΣgD∞h
462 N2 Nitrogen diatomic   
463 N2- nitrogen diatomic anion 2ΠgD∞h
464 N2+ diatomic nitrogen cation 2ΣgD∞h
465 PN Phosphorus mononitride 1ΣC∞v
466 PN- phosphorus nitride anion 2ΠC∞v
467 PN+ phosphorus nitride cation 2ΠC∞v
468 P2 Phosphorus diatomic 1ΣgD∞h
469 P2- phosphorus diatomic anion 2ΠgD∞h
470 P2+ phosphorus diatomic cation 2ΠUD∞h
471 AsN Arsenic mononitride 1ΣC∞v
472 AsP Arsenic monophosphide 1ΣC∞v
473 As2 Arsenic diatomic 1ΣgD∞h
474 HNC hydrogen isocyanide 1ΣC∞v
475 HCN Hydrogen cyanide 1ΣC∞v
476 HCN- Hydrogen cyanide anion 2A'Cs
477 HCN+ hydrogen cyanide cation 2ΠC∞v
478 HNC+ hydrogen isocyanide cation   
479 HCP Phosphaethyne 1ΣC∞v
480 HCP+ Phosphaethyne cation   
481 NNH Dinitrogen monohydride 2A'Cs
482 NNH+ Dinitrogen monohydride cation 1ΣC∞v
483 HPO Hydrogen phosphorus oxide 1A'Cs
484 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
485 LiNH2 lithium amide   
486 HBNH Boranimine 1ΣC∞v
487 CNH2 Aminomethylidyne radical 2B2C2v
488 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
489 H2CN Dihydrogen cyanide radical 2B2C2v
490 H2CN+ hydrocyanonium cation 1A1C2v
491 HCNH methyleneazane 2A'CS cis
492 HCNH methyleneazane 2A'CS trans
493 HCNH+ N-protonated HCN 1ΣC∞v
494 H2NN Isodiazene   
495 N2H2 (E)-diazene 1AgC2h
496 N2H2 (Z)-Diazene 1A1C2v
497 N2H2+ trans-diazene cation 2AGC2h
498 CH2NH Methanimine 1A'Cs
499 CH2NH+ Methanimine cation   
500 CHNH2 aminomethylene   
501 CHNH2+ Aminocarbene cation   
502 CH2PH Phosphaethene 1A'Cs
503 BH2NH2 Boranamine   
504 CH2NH2+ methyleneamine cation 1A1C2v
505 N2H4 Hydrazine 1AC2
506 N2H4+ hydrazine cation 2AGC2h
507 P2H4 Diphosphine 1AC2
508 CH3NH2 methyl amine 1A'Cs
509 CH3NH2+ methyl amine cation 2A'Cs
510 CH3PH2 Methyl phosphine 1A'Cs
511 SiH3NH2 Silane, amino   
512 N2H5+ protonated hydrazine 1A'Cs
513 BH3PH3 borane phosphine   
514 BH3NH3 borane ammonia 1A1C3v
515 CH3NH3 methyl ammonium radical 2A1C3v
516 CH3NH3+ protonated methylamine 1A1C3v
517 CH3PH3+ methyl phosphine, protonated 1A1C3v
518 NH3NH3 Ammonia Dimer 1AgC2h
519 NH3NH3 Ammonia Dimer 1A'Cs
520 N2H7+ ammonia ammonium dimer   
521 LiO lithium oxide 2ΣC∞v
522 LiO- lithium oxide anion 1ΣC∞v
523 LiO- lithium oxide anion 3ΣC∞v
524 LiO+ lithium oxide cation 3ΣC∞v
525 LiO+ lithium oxide cation 1ΣC∞v
526 LiS Lithium monosulfide 2ΠC∞v
527 LiS+ Lithium sulfide cation 3ΣC∞v
528 NaO sodium monoxide 2ΣC∞v
529 NaO- sodium oxide anion 1ΣC∞v
530 KO Potassium monoxide 2ΣC∞v
531 NaS Sodium sulfide 2ΠC∞v
532 CuO Copper Monoxide 2ΠC∞v
533 LiSe Lithium monoselenide   
534 BeO beryllium oxide 1ΣC∞v
535 BeO- Beryllium monoxide anion 2ΣC∞v
536 BeO+ Beryllium monoxide cation 2ΠC∞v
537 BeS beryllium sulfide 1ΣC∞v
538 MgO magnesium oxide 1Σ+C∞v
539 MgO- magnesium oxide anion 2ΣC∞v
540 MgO+ magnesium oxide cation 2ΠC∞v
541 CaO Calcium monoxide 1ΣC∞v
542 MgS magnesium sulfide 1ΣC∞v
543 MgS- magnesium sulfide anion 2ΣC∞v
544 MgS+ magnesium sulfide cation 2ΠC∞v
545 CaS Calcium sulfide 1ΣC∞v
546 ZnO zinc monoxide 1ΣC∞v
547 ZnS Zinc sulfide 1Σ+C∞v
548 BeS- Beryllium monosulfide anion 2ΣC∞v
549 BeS+ Beryllium monosulfide cation 2ΠC∞v
550 BO boron monoxide 2ΣC∞v
551 BO- boron monoxide anion 1ΣC∞v
552 AlO Aluminum monoxide 2ΣC∞v
553 AlO- Aluminum monoxide anion 1ΣC∞v
554 AlO+ aluminum monoxide cation 1ΣC∞v
555 BS boron sulfide 2ΣC∞v
556 BS- boron monosulfide anion 1ΣC∞v
557 BS+ boron monosulfide cation 1ΣC∞v
558 AlS Aluminum sulfide 2ΣC∞v
559 AlS- aluminum monosulfide anion 1ΣC∞v
560 AlS+ aluminum monosulfide cation 1ΣC∞v
561 ScO Scandium monoxide 2ΣC∞v
562 GaO Gallium monoxide 2ΣC∞v
563 GaS Gallium monosulfide   
564 BO+ boron monoxide cation 1ΣC∞v
565 CO Carbon monoxide 1ΣC∞v
566 CO Carbon monoxide 3ΠC∞v
567 CO- carbon monoxide anion 2ΠC∞v
568 CO+ carbon monoxide cation 2ΣC∞v
569 CS carbon monosulfide 1ΣC∞v
570 CS- carbon monosulfide anion 2ΠC∞v
571 CS+ carbon monosulfide cation 2ΣC∞v
572 SiO Silicon monoxide 1ΣC∞v
573 SiO- silicon monoxide anion 2ΠC∞v
574 SiO+ silicon monoxide cation 2ΣC∞v
575 SiS silicon monosulfide 1ΣC∞v
576 SiS- silicon monosulfide anion 2ΠC∞v
577 SiS+ silicon monosulfide cation 2ΣC∞v
578 TiO Titanium monoxide 3ΔC∞v
579 CSe Carbon monoselenide 1ΣC∞v
580 CSe- Carbon monoselenide anion 2ΠC∞v
581 CSe+ Carbon monoselenide cation 2ΣC∞v
582 GeO Germanium monoxide 1ΣC∞v
583 GeO+ Germanium monoxide cation 2ΣC∞v
584 GeS Germanium monosulfide 1ΣC∞v
585 SiSe Silicon Monoselenide   
586 SiSe+ Silicon Monoselenide cation   
587 GeSe Germanium monoselenide   
588 NO Nitric oxide 2ΠC∞v
589 NO- nitric oxide anion 3ΣC∞v
590 NO- nitric oxide anion 1ΔC∞v
591 NO+ nitric oxide cation 1ΣC∞v
592 NS Mononitrogen monosulfide 2ΠC∞v
593 NS- nitrogen sulfide anion 3ΣC∞v
594 NS- nitrogen sulfide anion 1ΣC∞v
595 NS+ nitrogen sulfide cation 1ΣC∞v
596 PO Phosphorus monoxide 2ΠC∞v
597 PO- phosphorus monoxide anion 3ΣC∞v
598 PO+ phosphorus monoxide cation 1ΣC∞v
599 PS phosphorus sulfide 2ΣC∞v
600 PS- phosphorus monosulfide anion 3ΣC∞v
601 PS- phosphorus monosulfide anion 1ΣC∞v
602 PS+ phosphorus monosulfide cation 1ΣC∞v
603 VO Vanadium monoxide 4Σ- 
604 AsO Arsenic monoxide 2ΠC∞v
605 NSe Nitrogen monoselenide 2ΠC∞v
606 AsS Arsenic monosulfide 2ΠC∞v
607 PSe Phosphorus monoselenide 2ΠC∞v
608 AsSe Arsenic monoselenide 2ΠC∞v
609 O2 Oxygen diatomic 3ΣgD∞h
610 O2 Oxygen diatomic 1ΔgD∞h
611 O2- oxygen diatomic anion 2ΠD∞h
612 O2-- dioxygen dianion   
613 O2+ diatomic oxygen cation 2ΠgD∞h
614 SO Sulfur monoxide 3ΣC∞v
615 SO Sulfur monoxide 1ΣC∞v
616 SO- sulfur monoxide anion 2ΠC∞v
617 SO+ sulfur monoxide cation 2ΠC∞v
618 S2 Sulfur diatomic 3ΣgD∞h
619 S2 Sulfur diatomic 1ΣD∞h
620 S2- sulfur diatomic anion 2ΠD∞h
621 S2+ sulfur diatomic cation 2ΠD∞h
622 SeO Selenium monoxide 3ΣC∞v
623 SeO Selenium monoxide 1?C∞v
624 SeO- selenium monoxide anion 2ΠC∞v
625 SeO+ selenium monoxide cation 2ΠC∞v
626 SeS Selenium monosulfide 3ΣC∞v
627 SeS- selenium monosulfide anion 2ΠC∞v
628 SeS+ selenium monosulfide cation 2ΠC∞v
629 Se2 Selenium diatomic 3ΣgD∞h
630 Se2 Selenium diatomic 1Σg+D∞h
631 Se2- selenium diatomic anion 2ΠD∞h
632 Se2+ selenium diatomic cation 2ΠgD∞h
633 LiOH lithium hydroxide 1ΣC∞v
634 NaOH sodium hydroxide 1ΣC∞v
635 KOH Potassium hydroxide 1ΣC∞v
636 BeOH beryllium monohydroxide 2A'Cs
637 BeOH beryllium monohydroxide 2ΣC∞v
638 MgOH magnesium hydroxide 2A'Cs
639 HBO Boron hydride oxide 1ΣC∞v
640 HBS hydrogen boron sulfide 1ΣC∞v
641 COH Hydroxymethylidyne   
642 COH+ Carbon Monoxide, protonated 1ΣC∞v
643 HCO Formyl radical 2A'Cs
644 HCO- formyl anion 1A'Cs
645 HCO+ Formyl cation 1ΣC∞v
646 HCS- Thioformyl anion 1A'Cs
647 HCS+ Thioformyl cation 1ΣC∞v
648 HNO Nitrosyl hydride 1A'Cs
649 HNO- Nitrosyl hydride anion 2A"Cs
650 HNO+ Nitrosyl hydride cation 2A'Cs
651 NOH Hydroxyimidogen 3A"Cs
652 NOH+ O-protonated nitric oxide 2A'Cs
653 HNS Sulfur imide 1A'Cs
654 HNS- Sulfur imide anion 2ACs
655 HO2 Hydroperoxy radical 2A"Cs
656 HO2- Hydroperoxy anion 1A'Cs
657 HO2+ Hydroperoxy cation 3A"Cs
658 HO2+ Hydroperoxy cation 1A'Cs
659 HSO+ Sulfur Monoxide, S-protonated   
660 SOH Sulfur Hydroxide   
661 SOH+ Sulfur Monoxide, protonated   
662 HS2 Thiosulfeno radical 2A"Cs
663 H2CO Formaldehyde 1A1C2v
664 H2CO- formaldehyde anion 2A'Cs
665 H2CO- formaldehyde anion   
666 H2CO+ formaldehyde cation 2B2C2v
667 HOCH hydroxycarbene 1A'CS trans
668 HOCH hydroxycarbene 1A'CS cis
669 H2CS Thioformaldehyde 1A1C2v
670 H2CS- thioformaldehyde anion   
671 H2CS- thioformaldehyde anion   
672 H2CS+ thioformaldehyde cation 2B2C2v
673 H2CSe Selenoformaldehyde   
674 H2NO nitroxide 2B1C2v
675 H2NO nitroxide 2A'Cs
676 H2O2 Hydrogen peroxide 1AC2
677 H2O2 Hydrogen peroxide 1AgC2h
678 H2O2+ Hydrogen peroxide cation 2BgC2h
679 H2O2+ Hydrogen peroxide cation 2A1C2v
680 H2OO water oxide   
681 HOSH hydrogen thioperoxide   
682 H2S2 Disulfane 1AC2
683 H2S2+ hydrogen disulfide cation 2BgC2h
684 H2Se2 hydrogen diselenide   
685 CH2OH Hydroxymethyl radical 2AC1
686 CH2OH+ hydroxymethyl cation 1A'Cs
687 CH3O Methoxy radical 2A'C1
688 CH3O- methoxy anion 1A1C3v
689 CH3O+ Methoxy cation 3A1C3v
690 CH3S thiomethoxy 2A'C3v
691 H2CSH+ Thioformaldehyde, protonated 1A'Cs
692 NH2OH hydroxylamine 1A'Cs
693 NH2OH+ Hydroxylamine cation   
694 NH3O Ammonia Oxide 1A1C3v
695 H2POH Phosphinous acid 1A1'CS trans
696 H2POH Phosphinous acid 1A1'CS cis
697 H3PO Phosphine oxide 1A1C3v
698 NH2SH Thiohydroxylamine   
699 NH2SH Thiohydroxylamine   
700 NH3S sulfidoazane   
701 H3O2+ hydrogen peroxide, protonated 1A'Cs
702 CH3OH Methyl alcohol 1A'Cs
703 CH3OH- Methyl alcohol anion 2A'Cs
704 CH3OH- Methyl alcohol anion 2A'CS eclipsed
705 CH3OH+ Methyl alcohol cation 2A"Cs
706 CH3OH+ Methyl alcohol cation 2AC1
707 CH3SH Methanethiol 1A'Cs
708 CH3SH+ Methanethiol cation 2A"Cs
709 SiH3OH silanol   
710 CH3SeH Methane selenol 1A'Cs
711 NH2OH2+ protonated hydroxylamine   
712 NH3OH+ N-protonated hydroxylamine   
713 H2OH2O water dimer 1A'Cs
714 CH3OH2+ Methanol, protonated 1A'Cs
715 CH3SH2+ protonated methylsulfide 1A'Cs
716 H2ONH3 Water Ammonia Dimer 1A'C1
717 H5O2+ Dihydroxonium ion 1AC2
718 LiF lithium fluoride 1ΣC∞v
719 LiCl lithium chloride 1ΣC∞v
720 LiCl- lithium chloride anion 2ΣC∞v
721 NaF sodium fluoride 1ΣC∞v
722 NaF- sodium fluoride anion 2ΣC∞v
723 NaF+ sodium fluoride cation 2ΣC∞v
724 NaCl Sodium Chloride 1ΣC∞v
725 NaCl- sodium chloride anion 2ΣC∞v
726 CuF Copper monofluoride 1ΣC∞v
727 LiBr Lithium Bromide 1ΣC∞v
728 LiBr- lithium bromide anion 2ΣC∞v
729 LiBr+ lithium bromide cation 2ΠC∞v
730 CuCl Copper monochloride 1ΣC∞v
731 NaBr Sodium Bromide 1ΣC∞v
732 NaBr- sodium bromide anion 2ΣC∞v
733 LiF- lithium fluoride anion 2ΣC∞v
734 LiF+ lithium fluoride cation 2ΠC∞v
735 BeF Beryllium monofluoride 2ΣC∞v
736 BeF- Beryllium monofluoride anion 1ΣC∞v
737 BeF+ Beryllium monofluoride cation 1ΣC∞v
738 BeCl beryllium monochloride 2ΣC∞v
739 MgF Magnesium monofluoride 2ΣC∞v
740 MgF- magnesium fluoride anion 1ΣC∞v
741 MgF+ magnesium fluoride cation 1ΣC∞v
742 CaF Calcium monofluoride 2ΣC∞v
743 MgCl magnesium monochloride 2ΣC∞v
744 MgCl- magnesium monochloride anion 1ΣC∞v
745 MgCl+ magnesium monochloride cation 1ΣC∞v
746 CaCl calcium monochloride 2ΣC∞v
747 TiCl Titanium Monochloride 4ΣC∞v
748 ZnF Zinc monofluoride 2ΣC∞v
749 ZnCl Zinc monochloride 2ΣC∞v
750 CaBr Calcium monobromide   
751 BeCl- beryllium monochloride anion 1ΣC∞v
752 BeCl+ beryllium monochloride cation 1ΣC∞v
753 BF Boron monofluoride 1ΣC∞v
754 BF- Boron monofluoride anion 2ΠC∞v
755 BF+ Boron monofluoride cation 2ΣC∞v
756 AlF Aluminum monofluoride 1Σ+C∞v
757 AlF- Aluminum monofluoride anion 2ΠC∞v
758 AlF+ Aluminum monofluoride cation 2ΣC∞v
759 BCl boron monochloride 1ΣC∞v
760 BCl- boron monochloride anion 2ΠC∞v
761 BCl+ boron monochloride cation 2ΣC∞v
762 AlCl Aluminum monochloride 1ΣC∞v
763 AlCl- aluminum monochloride anion 2ΠC∞v
764 AlCl+ aluminum monochloride cation 2ΣC∞v
765 ScF Scandium monofluoride 1ΣC∞v
766 BBr Boron monobromide 1ΣC∞v
767 GaF Gallium monofluoride 1ΣC∞v
768 GaF+ Gallium monofluoride cation 2ΣC∞v
769 AlBr Aluminum monobromide   
770 GaCl Gallium monochloride 1ΣGC∞v
771 GaCl+ Gallium monochloride cation 2ΣC∞v
772 GaBr Gallium monobromide   
773 CF Fluoromethylidyne 2ΠC∞v
774 CF- carbon monofluoride anion 3ΣC∞v
775 CF- carbon monofluoride anion 1ΣC∞v
776 CF+ carbon monofluoride cation 1ΣC∞v
777 CCl carbon monochloride 2ΠC∞v
778 CCl- carbon monochloride anion 3ΣC∞v
779 CCl+ carbon monochloride cation 1ΣC∞v
780 SiF silicon monofluoride 2ΠC∞v
781 SiF- silicon monofluoride anion 3ΣC∞v
782 SiF+ silicon monofluoride cation 1ΣC∞v
783 SiCl Clorosilylidyne 2ΠC∞v
784 SiCl- silicon monochloride anion 3ΣC∞v
785 SiCl+ silicon monochloride cation 1ΣC∞v
786 CBr Carbon monobromide 2ΠC∞v
787 GeF Germanium monofluoride 2ΠC∞v
788 GeF+ Germanium monofluoride cation 1ΣC∞v
789 GeCl Germanium monochloride 2ΠC∞v
790 GeCl+ Germanium monochloride cation   
791 SiBr Silicon monobromide 2ΠC∞v
792 SiBr+ Silicon monobromide cation   
793 NF nitrogen fluoride 3ΣC∞v
794 NF nitrogen fluoride 1ΣC∞v
795 NF- nitrogen monofluorine anion 2ΠC∞v
796 NF+ nitrogen monofluoirde cation 2ΠC∞v
797 NCl nitrogen monochloride 3ΣC∞v
798 NCl nitrogen monochloride 1ΣC∞v
799 NCl- nitrogen monochloride anion 2ΠC∞v
800 NCl+ nitrogen monochloride cation 2ΠC∞v
801 PF phosphorus monofluoride 3ΣC∞v
802 PF phosphorus monofluoride 1ΔC∞v
803 PF- phosphorus monofluoride anion 2ΠC∞v
804 PF+ phosphorus monofluoride cation 2ΠC∞v
805 PCl phosphorus chloride 3ΣC∞v
806 PCl phosphorus chloride 1ΣC∞v
807 PCl- phosphorus monochloride anion 2ΠC∞v
808 PCl+ phosphorus monochloride cation 2ΠC∞v
809 AsF Arsenic monofluoride 3ΣC∞v
810 AsF Arsenic monofluoride 1ΔC∞v
811 NBr nitrogen monobromide 3Σ-C∞v
812 AsCl Arsenic monochloride 3ΣC∞v
813 PBr Phosphorus monobromide   
814 FO Oxygen monofluoride 2ΠC∞v
815 FO- flourine oxide anion 1ΣC∞v
816 FO+ fluorine monoxide cation 3ΣC∞v
817 ClO Monochlorine monoxide 2ΠC∞v
818 ClO- chlorine monoxide anion 1ΣC∞v
819 ClO+ chlorine monoxide cation 3ΣC∞v
820 ClO+ chlorine monoxide cation 1ΣC∞v
821 SF Monosulfur monofluoride 2ΠC∞v
822 SF- sulfur monofluoride anion 1ΣC∞v
823 SF+ sulfur monofluoride cation 3ΣC∞v
824 SF+ sulfur monofluoride cation 1ΣC∞v
825 SCl sulfur monochloride 2ΠC∞v
826 SCl- sulfur monochloride anion 1ΣC∞v
827 SCl+ sulfur monochloride cation 3ΣgC∞v
828 SCl+ sulfur monochloride cation 1ΣC∞v
829 BrO Bromine monoxide 2ΠC∞v
830 BrO- Bromine monoxide anion 1ΣC∞v
831 BrO+ Bromine monoxide cation   
832 SeF Selenium monofluoride 2ΠC∞v
833 SBr Sulfur monobromide radical   
834 SBr+ Sulfur monobromide cation   
835 SeCl Selenium monochloride 2ΠC∞v
836 SeBr Selenium monobromide   
837 BrCl Bromine monochloride 1ΣC∞v
838 F2 Fluorine diatomic 1ΣgD∞h
839 F2- flourine diatomic anion 2ΣuD∞h
840 F2+ flourine diatomic cation 2ΠgD∞h
841 ClF Chlorine monofluoride 1Σ+C∞v
842 ClF- clorine monofluoride anion 2ΣC∞v
843 ClF+ clorine monofluoride cation 2ΠC∞v
844 Cl2 Chlorine diatomic 1ΣgD∞h
845 Cl2- chlorine diatomic anion 2ΣuD∞h
846 Cl2+ chlorine diatomic cation 2ΠgD∞h
847 BrF Bromine monofluoride 1ΣC∞v
848 BrF- bromine fluoride anion 2ΣC∞v
849 BrF+ bromine fluoride cation 2ΠC∞v
850 BrCl- bromine chloride anion 2ΣC∞v
851 BrCl+ bromine chloride cation 2ΠC∞v
852 Br2 Bromine diatomic 1ΣgD∞h
853 Br2- bromine diatomic anion 2ΣuD∞h
854 Br2+ bromine diatomic cation 2ΠgD∞h
855 HCF Fluoromethylene 1A'Cs
856 HCF Fluoromethylene 3A"Cs
857 HCCl Chloromethylene 1A'Cs
858 HCCl Chloromethylene 3A"Cs
859 HSiF fluorosilylene   
860 HSiCl Chlorosilylene   
861 HSiBr monobromosilylene   
862 CHBr bromomethylene 1A'Cs
863 CHBr bromomethylene 3A"Cs
864 HOF Hypofluorous acid 1A'Cs
865 DOCl Hypochlorous acid-d 1A'Cs
866 HOCl hypochlorous acid 1A'Cs
867 HOCl+ hypochlorous acid cation   
868 HOBr Hypobromous acid 1A'Cs
869 HOBr+ Hypobromous acid cation 2A"Cs
870 F2H+ Fluorine, protonated 1A'Cs
871 FHF- Hydrogen difluoride anion 1ΣgD∞h
872 ClFH+ Chlorine fluoride, F-protonated   
873 FClH+ Chlorine fluoride, Cl-protonated   
874 Cl2H+ Chlorine, protonated 1A'Cs
875 CH2Br bromomethyl radical 2A'Cs
876 CH2Br bromomethyl radical   
877 CH2F fluoromethyl radical 2ACs
878 CH2F+ fluoromethyl cation   
879 CH2Cl+ chloromethyl cation   
880 CH2Cl chloromethyl radical 2A'Cs
881 CH2Cl chloromethyl radical 2B1C2v
882 NH2F monofluoroamine 1A'Cs
883 NH2Cl chloramine 1A'Cs
884 CH3F+ methyl fluoride cation   
885 CD3F methylfluoride-d3 1A1C3v
886 CH3F Methyl fluoride 1A1C3v
887 CD3Cl methyl chloride d3 1A1C3v
888 CH3Cl Methyl chloride 1A1C3v
889 CH3Cl+ Methyl chloride cation   
890 SiH3F monofluorosilane 1A1C3v
891 SiH3Cl chlorosilane 1A1C1
892 CH3Br methyl bromide 1A1C3v
893 GeH3F monofluorogermane   
894 GeH3Cl monochlorogermane   
895 SiH3Br bromosilane 1A1C3v
896 NH3Cl+ protonated monochloroammonia   
897 CH3ClH+ methyl chloride, protonated   
898 NH4Cl Ammonium chloride   
899 LiNe+ Lithium Neon cation   
900 Ne2 Neon diatomic 1ΣgD∞h
901 Ne2+ Neon diatomic cation 2ΣuD∞h
902 Ar2 Argon diatomic 1SgD∞h
903 Ar2+ Argon diatomic cation 2ΣuD∞h
904 Li3 Lithium trimer 2B2C2v
905 Li3+ Lithium trimer cation 1A1'D3h
906 C3 carbon trimer 1ΣgD∞h
907 C3 carbon trimer 1A1C2v
908 C3+ carbon trimer cation 2ΣuD∞h
909 SiC2 Silicon dicarbide   
910 C3H3 cyclopropenyl radical 2A'Cs
911 C3H3 Propargyl radical 2B1Cs
912 C3H3- Propargyl anion 1A'Cs
913 C3H3+ cyclopropenyl cation 1A1D3h
914 C3H3+ Propargyl cation 1A1C2v
915 C3H4 cyclopropene 1A1C2v
916 CH2CCH2 allene 1A1D2d
917 CH3CCH propyne 1A'C3v
918 C3H5 Allyl radical 2A2C2v
919 C3H5+ Allyl cation 1A1C2v
920 CH3CHCH 1-propenyl radical 2A'Cs
921 Zn(CH3)2 dimethyl zinc 1A1'D3h
922 C3H6 Cyclopropane 1A1'D3h
923 CH2CHCH3 Propene 1A'Cs
924 C3H7 n-Propyl radical 2A"C1
925 C3H7+ cyclopropane, protonated   
926 CH3CHCH3 Isopropyl radical 2AC2
927 CH3CHCH3+ Isopropyl cation 1AC2
928 C3H8 Propane 1A1C2v
929 SiH2(CH3)2 dimethylsilane 1A1C2v
930 Si3H8 trisilane   
931 LiCN lithium cyanide 1ΣC*V LiCN
932 LiCN lithium cyanide 1A'Cs
933 LiCN lithium cyanide 1ΣC*V LiNC
934 NaCN Sodium Cyanide 1ΣC∞v
935 NaCN Sodium Cyanide 1ACs
936 NaCN Sodium Cyanide 1ΣC∞v
937 KCN Potassium cyanide 1ΣC∞v
938 KCN Potassium cyanide 1ΣC∞v
939 KCN Potassium cyanide 1A'Cs
940 ZnCN Zinc monocyanide 2ΣC∞v
941 ZnNC Zinc isocyanide 2ΣC∞v
942 AlCN Aluminum monocyanide   
943 AlNC Aluminum isocyanide   
944 CN2 3H-Diazirin-3-ylidene 1A1C2v
945 CNN Diazocarbene   
946 NCN Cyanoimidogen 3ΣgD∞h
947 NCN Cyanoimidogen 1ΣgD∞h
948 N3 azide radical 2ΠgD∞h
949 N3+ azide cation 3ΣgD∞h
950 N3+ azide cation 3ΣC∞v
951 HCCN cyanomethylene 3A"Cs
952 HCCN cyanomethylene 3ΣC∞v
953 HCCN cyanomethylene   
954 HN3 hydrogen azide 1A'Cs
955 HN3+ Hydrazoic acid cation   
956 HNCNH diiminomethane 1AC2
957 CH2N2 diazirine 1A1C2v
958 CH2NN diazomethane 1A1C2v
959 NH2CN cyanamide 1A'Cs
960 NH2CN cyanamide 1A1C2v
961 HNNNH+ 1,2-Triazadienium   
962 NH2NN+ hydrazoic acid, protonated   
963 CH3CN Acetonitrile 1A1C3v
964 CH3CN- acetonitrile anion 2EC3v
965 CH3CN- acetonitrile anion 2A'Cs
966 CH3CN+ Acetonitrile cation 2EC3v
967 CH3CN+ Acetonitrile cation 2A"Cs
968 CHNCH2 2H-Azirine   
969 CHNHCH 1H-Azirine   
970 H2CCNH Ethenimine   
971 H2CNCH methyleneaminomethylene   
972 HCCNH2 Ethynamine   
973 HCNCH2+ 2H-Azirine cation   
974 HNCNH2+ diiminomethane, protonated 1A'Cs
975 NCNH3+ Cyanamide, protonated 1A1C3v
976 NH2CNH+ cyanamide, cn protonated   
977 NH3CN+ cyanamide, amine protonated   
978 CH2CHNH vinylazine 2A"CS cis
979 CH2CHNH vinylazine 2A"CS trans
980 CH3CHN methylmethaniminyl radical 2A'Cs
981 NHCHNH2 aminomethanimine 1AC1
982 C2H5N Aziridine 1A'C1
983 CH2CHNH2 aminoethene 1AC1
984 CH2NCH3 N-methylmethanimine 1A'Cs
985 CH3CHNH ethanimine 1A'CS NH up
986 CH3CHNH ethanimine 1A'CS NH down
987 C2H5NH+ Protonated Aziridine 1A1C2v
988 C2H6N+ aziridine, protonated 1A1C2v
989 NH2CH2NH2 diaminomethane 1A1C2v
990 CH3CH2NH2 Ethylamine 1A'Cs
991 CH3CH2NH2 Ethylamine   
992 CH3NHCH3 Dimethylamine 1A'Cs
993 CH3PHCH3 dimethylphosphine 1A'Cs
994 (CH3)2NH2+ dimethylammonium cation 1A1C2v
995 CH3CH2NH3+ ethylamine, protonated 1A'Cs
996 Li2O dilithium oxide 1ΣgD∞h
997 Li2O+ dilithium oxide cation 2ΠD∞h
998 Li2S dilithium sulfide 1ΣGD∞h
999 Li2S dilithium sulfide 1A1C2v
1000 Na2O disodium monoxide 1ΣgLinear
1001 Na2O disodium monoxide 1A1C2v
1002 Na2S Sodium sulfide   
1003 Na2S Sodium sulfide   
1004 LiO2 Lithium dioxide   
1005 NaO2 Sodium superoxide   
1006 CCO Dicarbon monoxide 3ΣC∞v
1007 CCO Dicarbon monoxide 1ΠC∞v
1008 CNO- fulminate 1ΣC∞v
1009 NCO isocyanato radical 2ΠC∞v
1010 NCO- cyanate 1ΣC∞v
1011 SCN thiocyanato radical 2ΠC∞v
1012 BO2 Boron dioxide 2A'D∞h
1013 BO2- Boron dioxide anion 1ΣgD∞h
1014 BO2+ Boron dioxide cation 3ΣgD∞h
1015 N2O Nitrous oxide 1ΣC∞v
1016 N2O- Nitrous oxide anion 2A'Cs
1017 N2O+ Nitrous oxide cation 2ΠC∞v
1018 NNS Nitrogen sulfide 1ΣC∞v
1019 PPO Phosphorus oxide phosphide 1ΣC∞v
1020 CO2 Carbon dioxide 1ΣgD∞h
1021 CO2- Carbon dioxide anion 2A1C2v
1022 CO2+ Carbon dioxide cation 2ΠgD∞h
1023 CO2+ Carbon dioxide cation 2ΠC∞v
1024 OCS Carbonyl sulfide 1ΣC∞v
1025 OCS+ Carbonyl sulfide cation 2ΠC∞v
1026 SiO2 silicon dioxide 1ΣgD∞h
1027 CS2 Carbon disulfide 1ΣgD∞h
1028 CS2- Carbon disulfide anion 2A1C2v
1029 CS2+ Carbon disulfide cation 2ΠD∞h
1030 TiO2 Titanium dioxide 1A1C2v
1031 SiS2 Silicon disulfide 1ΣGD∞h
1032 GeO2 Germanium dioxide 1ΣgD∞h
1033 OCSe Carbonyl selenide 1ΣC∞v
1034 SCSe Carbon sulfide selenide   
1035 GeS2 Germanium disulfide 1ΣGD∞h
1036 CSe2 Carbon diselenide 1A1D∞h
1037 NO2 Nitrogen dioxide 2A1C2v
1038 NO2- Nitrogen dioxide anion 1A1C2v
1039 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1040 NSO sulfinyl amidogen   
1041 PO2 Phosphorus dioxide 2A1C2v
1042 PO2- Phosphorus dioxide anion 1A1C2v
1043 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1044 SNO Nitrogen oxide sulfide   
1045 AsO2 Aresenic dioxide 2A1C2v
1046 O3 Ozone 1A1Cs
1047 O3- Ozone anion 2B1C2v
1048 O3+ Ozone cation 2A1C2v
1049 SO2 Sulfur dioxide 1A1C2v
1050 SO2- Sulfur dioxide anion 2B1C2v
1051 SO2+ Sulfur dioxide cation 2A1C2v
1052 SSO Disulfur monoxide 1A'Cs
1053 S3 Sulfur trimer 1A1C2v
1054 S3 Sulfur trimer   
1055 S3- Sulfur trimer anion 2B1C2v
1056 S3+ Sulfur trimer cation 2B2C2v
1057 SeO2 Selenium dioxide 1A1C2v
1058 SeO2+ Selenium dioxide cation 2A1C2v
1059 HCCO ketenyl radical 2ΠC∞v
1060 HCCO ketenyl radical 2A"Cs
1061 HCNO fulminic acid 1ΣC∞v
1062 HCNO fulminic acid 1A'Cs
1063 HNCO Isocyanic acid 1A'Cs
1064 HNCS Isothiocyanic acid   
1065 HSCN thiocyanic acid 1A'Cs
1066 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1067 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1068 HCOO formate neutral radical 2A'Cs
1069 HOCO Hydrocarboxyl radical 1A'cis
1070 HOCO Hydrocarboxyl radical 1A'trans
1071 HOCO+ Hydrocarboxyl cation 1A'Cs
1072 HNO2 Nitrous acid 1A'Cs
1073 HNO2+ nitrous acid cation 2A'Cs
1074 O3H+ protonated ozone 1A'Cs
1075 O3H+ protonated ozone   
1076 SO2H+ protonated sulfur dioxide 1A'Cs
1077 C2H2O Oxirene 1A1C2v
1078 CH2CO Ketene 1A1C2v
1079 CH2CO+ Ketene cation 2B1C2v
1080 HCCOH ethynol 1A'Cs
1081 CH2CS Thioketene   
1082 Be(OH)2 Beryllium hydroxide   
1083 Be(OH)2 Beryllium hydroxide   
1084 Mg(OH)2 Magnesium dihydroxide 1AC2
1085 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1086 NH2NO Nitrosamide 1AC1
1087 H2COO Dioxymethyl radical 2A'Cs
1088 H2COO+ dioxymethyl cation 2A'Cs
1089 HCOOH Formic acid 1A'Cs
1090 HCOOH Formic acid   
1091 H2O3 Hydrogen trioxide 1AC2
1092 HSSSH trisulfane 1AC2
1093 HSSSH trisulfane 1A'Cs
1094 NaOCH3 Sodium methoxide 1A1C3v
1095 CH2BOH hydroxy(methylene)borane 1A'Cs
1096 BH3CO Borane carbonyl 1A1C3v
1097 CH3BO Borane, methyloxo- 1A1C3v
1098 CH2CHO Vinyloxy radical 2A"Cs
1099 CH2COH+ ketene, protonated   
1100 CH3CO Acetyl radical 2A'Cs
1101 CH3CO+ acetyl cation 1A1C3v
1102 CH2NOH formaldoxime 1A'Cs
1103 CH3NO nitrosomethane 1A'Cs
1104 CHONH2 formamide 1A'Planar
1105 CHONH2 formamide 1ANon-Planar
1106 CNOH3 1,2-oxaziridine 1AC1
1107 HOCHNH hydroxymethylimine 1A'CS H all up
1108 HOCHNH hydroxymethylimine 1A'CS OH down
1109 HOCHNH hydroxymethylimine 1A'CS CH up
1110 CHSNH2 thioformamide   
1111 NHCHSH Methanimidothioic acid   
1112 CH2OOH CH2OOH radical 2AC1
1113 CH3OO- methylperoxy anion 1A'Cs
1114 CH3OO+ methylperoxy cation 1A'Cs
1115 C2H4O Ethylene oxide 1A1C2v
1116 C2H4O+ ethylene oxide cation   
1117 CH3CHO Acetaldehyde 1A'Cs
1118 CH3CHO+ acetaldehyde cation   
1119 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1120 C2H4S Thiirane 1A1C2v
1121 CH2CHSH Ethenethiol   
1122 CH3CHS Thioacetaldehyde 1A'C1
1123 H2CONH2+ protonated formamide 1A'Cs
1124 NH2CHOH+ Formamide, O-protonated   
1125 CH2(OH)2 methanediol 1AC2
1126 CH3OOH Methyl peroxide 1AC1
1127 CH3SSH Hydrogen methyl disulfide   
1128 HSCH2SH Methanedithiol   
1129 H2OH2CO water formaldehyde dimer 1AC1
1130 C2H4OH+ ethylene oxide, protonated 1A'Cs
1131 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1132 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1133 CH3CH2O Ethoxy radical 2A'Cs
1134 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1135 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1136 CH3OCH2 methoxymethyl radical 2AC1
1137 NH2CH2OH aminomethanol   
1138 CH3CH2OH Ethanol 1A'Cs
1139 CH3OCH3 Dimethyl ether 1A1C2v
1140 CH3CH2SH ethanethiol 1A'Cs
1141 CH3CH2SH ethanethiol 1AC1
1142 CH3SCH3 Dimethyl sulfide 1A1C2v
1143 CH3SCH3+ dimethyl sulfide cation   
1144 CH3SeCH3 dimethylselenide 1A1C2v
1145 CH3OHH2O methanol water dimer 1A'C1
1146 H2OCH3OH water methanol dimer 1AC1
1147 CuF2 Copper difluoride 2ΠgD∞h
1148 ZnF2 Zinc difluoride 1ΣGD∞h
1149 CNF iso cyanogen fluoride 1ΣC∞v
1150 FCN Cyanogen fluoride 1ΣC∞v
1151 ClCN chlorocyanogen 1ΣC∞v
1152 BrCN Cyanogen bromide 1ΣC∞v
1153 FBO Boron monofluoride monoxide   
1154 BeF2 Beryllium fluoride 1ΣgD∞h
1155 MgF2 Magnesium fluoride 1ΣgD∞h
1156 BeCl2 Beryllium chloride 1ΣgD∞h
1157 MgCl2 Magnesium dichloride 1ΣgC2v
1158 CaCl2 Calcium Chloride 1ΣgD∞h
1159 ZnCl2 Zinc dichloride 1ΣGD∞h
1160 BeBr2 Beryllium bromide   
1161 CaBr2 Calcium dibromide   
1162 FCO Carbonyl fluoride 2A'Cs
1163 FCO+ Carbonyl fluoride cation 1ΣC∞v
1164 ClCO carbonyl monochloride 2A'Cs
1165 BF2 Boron difluoride radical 2A1C2v
1166 FNO Nitrosyl fluoride 1A'Cs
1167 ClNO Nitrosyl chloride 1A'Cs
1168 FNS Thionitrosyl fluoride 1A'Cs
1169 FSN Thiazyl fluoride 1A'Cs
1170 OPCl Phosphorus oxychloride   
1171 BrNO Nitrosyl bromide 1A'Cs
1172 CF2 Difluoromethylene 1A1D∞h
1173 CF2 Difluoromethylene 3B1C2v
1174 CF2- Difluoromethylene anion 2B1C2v
1175 CF2+ Difluoromethylene cation 2A1C2v
1176 CFCl chlorofluoromethylene 1A'Cs
1177 SiF2 Silicon difluoride 1A1C2v
1178 SiF2 Silicon difluoride 3B1C2v
1179 SiF2+ Silicon difluoride cation 2A1C2v
1180 CCl2 dichloromethylene 1A1C2v
1181 CCl2- dichloromethylene anion 2B1C2v
1182 CCl2+ dichloromethylene cation 2A1C2v
1183 SiCl2 Dichlorosilylene 1A1C2v
1184 GeF2 Germanium difluoride 1A1C2v
1185 GeCl2 Germanium dichloride 1A1C2v
1186 CBr2 dibromomethylene 1A1C2v
1187 CBr2 dibromomethylene 3B1C2v
1188 FOO Dioxygen monofluoride radical 2A"Cs
1189 FOO+ Fluorine dioxide cation   
1190 ClOO+ chloroperoxy cation 1A'Cs
1191 OClO Chlorine dioxide 2B1D∞h
1192 OClO- Chlorine dioxide anion 1A'Cs
1193 OClO+ Chlorine dioxide cation 1A1C2v
1194 ClSO Sulfur chloride oxide 2A"Cs
1195 ClS2 Sulfur chloride 2A"Cs
1196 BrOO Bromine dioxide   
1197 OBrO Bromine dioxide radical 2B1C2v
1198 NF2 Difluoroamino radical 2B1C2v
1199 NF2+ Difluoroamino cation 1A1C2v
1200 PF2 Phosphorus difluoride   
1201 PF2+ Phosphorus difluoride cation   
1202 FClO chlorosyl fluoride 1A'Cs
1203 F2O Difluorine monoxide 1A1C2v
1204 ClOF Chlorine hypofluorite 1A'Cs
1205 SF2 sulfur difluoride 1A1C2v
1206 SF2- sulfur difluoride anion 2A'Cs
1207 SF2- sulfur difluoride anion 2ΠD∞h
1208 SF2+ sulfur difluoride cation 2B1C2v
1209 Cl2O Dichlorine monoxide 1A1C2v
1210 SCl2 Sulfur dichloride 1A1C2v
1211 SeF2 Selenium difluoride   
1212 BrOCl Bromine hypochlorite 1A'Cs
1213 SeCl2 Selenium Dichloride   
1214 SBr2 Sulfur dibromide   
1215 SeBr2 Selenium dibromide   
1216 BrOBr Bromine oxide 1A1C2v
1217 F3- trifluoride anion 1ΣgD∞h
1218 Cl3- trichloride anion 1ΣgD∞h
1219 Br3- tribromide anion   
1220 SFCl Sulfur chloride fluoride   
1221 HCCF Fluoroacetylene 1ΣC∞v
1222 HCCF+ fluoroacetylene cation 2ΠC∞v
1223 HCCCl Chloroacetylene 1ΣC∞v
1224 HCCBr bromoacetylene 1ΣC∞v
1225 HFCO formyl fluoride 1A'Cs
1226 HFCO+ formyl fluoride cation 2A'Cs
1227 COHCl Formyl chloride 1A'Cs
1228 COHBr Formyl bromide 1A'Cs
1229 BHF2 Difluoroborane 1A1C2v
1230 BHCl2 Borane, dichloro- 1A1C2v
1231 CHCl2 dichloromethyl radical 2B1C2v
1232 CHCl2 dichloromethyl radical 2A'Cs
1233 CHF2 difluoromethyl radical 2ACs
1234 CHF2+ difluoromethyl cation   
1235 CHFCl Chlorofluoromethyl radical   
1236 CHFCl+ Chlorofluoromethyl cation   
1237 CHCl2+ dichloromethyl cation   
1238 CHBr2 dibromomethyl radical   
1239 HOClO Chlorous acid 1AC1
1240 NHF2 difluoramine   
1241 NHCl2 dichloroamine   
1242 CH2F2 Methane, difluoro- 1A1C2v
1243 CH2FCl fluorochloromethane 1A'Cs
1244 SiH2F2 difluorosilane   
1245 CH2Cl2 Methylene chloride 1A1C2v
1246 CH2BrF Methane, bromofluoro- 1A'Cs
1247 CH2BrCl Methane, bromochloro- 1A'Cs
1248 CH2Br2 dibromomethane 1A1C2v
1249 SiH2Cl2 dichlorosilane 1A1C2v
1250 CH3MgBr Methyl Magnesium Bromide   
1251 CH2CHF Ethene, fluoro- 1A'Cs
1252 C2H3Cl Ethene, chloro- 1A'Cs
1253 C2H3Br vinyl bromide 1A'Cs
1254 CH2FOH fluoromethanol   
1255 CH3OCl methyl hypochlorite 1A'Cs
1256 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1257 CHClCH3 1-chloroethyl radical 2AC1
1258 C2H5F fluoroethane 1A'Cs
1259 CH3CH2Cl Ethyl chloride 1A'Cs
1260 C2H5Br Ethyl bromide 1A'Cs
1261 KrF2 Krypton difluoride 1ΣGD∞h
1262 B4H10 Tetraborane(10) 1A1C2v
1263 C4 Carbon tetramer 3ΣgD∞h
1264 C4 Carbon tetramer   
1265 C4+ Carbon tetramer cation 2ΠgD∞h
1266 C4H2 Diacetylene 1ΣgD∞h
1267 C4H2+ diacetlyene cation 2ΠgD∞h
1268 C2H3CCH 1-Buten-3-yne 1A'C1
1269 C4H4 cyclobutadiene 1AgD2h
1270 C4H4 Tetrahedrane   
1271 H2CCCCH2 Butatriene 1AgD2h
1272 C4H6 1-Methylcyclopropene 1AC1
1273 C4H6 Cyclobutene 1A1C2v
1274 C4H6 Methylenecyclopropane 1A1C2v
1275 CH2CCHCH3 1,2-Butadiene 1A'C1
1276 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1277 CH2CHCHCH2 1,3-Butadiene 1AC2
1278 CH3CCCH3 2-Butyne 1A1'D3h
1279 CHCCH2CH3 1-Butyne 1A'Cs
1280 CH3CHCHCH2 methylallyl radical 2A"Cs
1281 C4H8 methylcyclopropane 1A'Cs
1282 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1283 CH2CHCH2CH3 1-Butene 1AC1
1284 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1285 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1286 C(CH3)3 Tert-butyl radical 2A"C3v
1287 CH2CH(CH3)2 Isobutyl radical 2A'C1
1288 CH3CHCH2CH3 2-Butyl radical 1AC1
1289 CH3CH(CH3)CH3 Isobutane 1A1C3v
1290 CH3CH2CH2CH3 Butane 1AgAnti
1291 CH3CH2CH2CH3 Butane 1AGauche
1292 Li3N trilithium nitride 1A'D3h
1293 Li3N trilithium nitride 1A1C3v
1294 C2N2 Cyanogen 1ΣgD∞h
1295 C2N2+ Cyanogen cation 2ΠgD∞h
1296 P4 Phosphorus tetramer 1A1Td
1297 As4 Arsenic tetramer 1A1Td
1298 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1299 H2CNCN cyanamide, methylene   
1300 HNCCNH Ethenediimine   
1301 C3H3N acrylonitrile 1A'Cs
1302 C3H3N+ acrylonitrile cation 2A"Cs
1303 CH3N3 methyl azide 1A'Cs
1304 NH2CCNH2 Diaminoacetylene 1AC2
1305 NH2CCNH2 Diaminoacetylene 1A1D2d
1306 NH2CH2CN Aminoacetonitrile 1A'Cs
1307 CH3NHN2+ methyl azide, protonated 1AC1
1308 C2H5CN ethyl cyanide 1A'Cs
1309 CH5N3 Guanidine 1AC1
1310 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1311 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1312 H2NCHCHNH2 diaminoethylene   
1313 CH6N3+ guanidinium 1A1'D3h
1314 CH6N3+ guanidinium 1A1D3
1315 C3H7N Cyclopropylamine 1A'C1
1316 CH7N3 triaminomethane   
1317 C4H8 cyclobutane 1A1D2d
1318 C2H8N2 Ethylenediamine 1AgC2h
1319 CH3NHNHCH3 dimethyl hydrazine 1AC2
1320 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1321 N(CH3)3 Trimethylamine 1A1C3v
1322 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1323 P(CH3)3 trimethylphosphine 1A1C3v
1324 N(SiH3)3 trisilylamine   
1325 (CH3)3NH+ protonated trimethyl amine   
1326 C3H7NH3+ n-propylamine, protonated 1A'Cs
1327 K2O2 dipotassium dioxide   
1328 C3O Tricarbon monoxide 1ΣC∞v
1329 B2O2 Diboron dioxide 1ΣgD∞h
1330 ONNO NO dimer 1Agtrans C2H
1331 ONNO NO dimer 1A1cis C2V
1332 S2N2 Disulfur dinitride 1AGD2h
1333 CS3-- Carbonotrithioate   
1334 NO3 Nitrogen trioxide 2B2one short, two long
1335 NO3- nitrate anion 1A1'D3h
1336 NO3+ nitrogen trioxide cation 1A1C2v
1337 NO3+ nitrogen trioxide cation 1A1'D3h
1338 SO3 Sulfur trioxide 1A1'D3h
1339 SO3- Sulfur trioxide anion 2A1pyramidal
1340 SO3- Sulfur trioxide anion 2A2"planar
1341 SO3-- Sulfate dianion   
1342 SO3+ Sulfur trioxide cation 2A2'D3h
1343 SeO3 selenium trioxide 1A1'D3h
1344 S4 Sulfur tetramer   
1345 S4 Sulfur tetramer   
1346 S4 Sulfur tetramer   
1347 HCO3- bicarbonate anion   
1348 HNO3 Nitric acid 1A'Cs
1349 HSO3 Hydroxysulfonyl radical 2AC1
1350 NH2NO2 nitramide 1A'Cs
1351 C3H2O Propadienal   
1352 C3H2O Propadienal   
1353 C2H2O2 Ethanedial 1AgC2h
1354 H2CO3 Carbonic acid 1A1C2v
1355 H2NO3+ Nitric Acid, Protonated 1A1C2v
1356 H2SO3 Sulfurous acid 1A'Cs
1357 C2H3NO Nitrosoethylene   
1358 CH3NCO methylisocyante   
1359 HOCH2CN cyanomethanol   
1360 CH3NO2 Methane, nitro- 1A'Cs
1361 CH3ONO Methyl nitrite 1A'C1
1362 NH2COOH Carbamic acid 1A'Cs
1363 NH2COOH Carbamic acid 1AC1
1364 H3BO3 Boric acid 1A'C3h
1365 H3AlO3 Aluminum hydroxide   
1366 H3CO3+ carbonic acid, protonated 1A'C3h
1367 C3H4O 2-Propyn-1-ol 1A'Cs
1368 C3H4O Cyclopropanone 1A1C2v
1369 C3H4O Methylketene 1A'Cs
1370 CH2CHCHO Acrolein 1A'Cs
1371 CH2CHCHO Acrolein   
1372 NH2CONH2 Urea 1AC2
1373 NH2CONH2 Urea 1A'Cs
1374 NH2CONH2 Urea 1A1C2v
1375 NH2CSNH2 Thiourea 1AC2
1376 C2H4O2 1,3-dioxetane 1AgD2h
1377 CH3COOH Acetic acid 1A'Cs
1378 CH3OCHO methyl formate 1A'Cs
1379 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1380 NH3COOH+ protonated Carbamic acid 1A'Cs
1381 H2OHCOOH Water formic acid dimer 1 1AC1
1382 H2OHCOOH Water formic acid dimer 2 1AC1
1383 HCOOHH2O Formic acid water dimer 1AC1
1384 CH3COCH2 Acetonyl radical 2A"Cs
1385 CH2C(OH)NH2 1-amino vinyl alchohol   
1386 CH3C(OH)=NH Ethaninidic acid   
1387 CH3CHNOH Acetaldoxime 1A'CS trans
1388 CH3CHNOH Acetaldoxime 1A'CS cis
1389 CH3CONH2 Acetamide 1A'C1
1390 HCONHCH3 N-methylformamide 1A'CS cis
1391 HCONHCH3 N-methylformamide 1A'CS trans
1392 CH3CSNH2 Ethanethioamide   
1393 CH5N2O+ urea, N-protonated 1A'Cs
1394 H2NCOHNH2+ urea, protonated 1A'Cs
1395 C2H5OO ethylperoxy radical 2A'Cs
1396 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1397 C3H5OH Cyclopropanol 1AC1
1398 C3H6O 2-Propen-1-ol 1AC1
1399 C3H6O Acetone enol 1A'Cs
1400 C3H6O Oxetane 1A1C2v
1401 C3H6O Oxetane 1A'Cs
1402 C3H6O Propylene oxide 1AC1
1403 CH3CH2CHO Propanal 1A'Cs
1404 CH3COCH3 Acetone 1A1C2v
1405 CH3COCH3- acetone anion 2A'Cs
1406 C3H6S Thietane 1A'Cs
1407 C3H6S Thiirane, methyl- 1AC1
1408 CH3CSCH3 Thioacetone 1A1C2v
1409 C2H6O2 1,2-Ethanediol 1AgC2h
1410 CH3OOCH3 dimethylperoxide 1AgC2h
1411 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1412 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1413 CH3SSCH3 Disulfide, dimethyl 1AC2
1414 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1415 C3H7OH 1-Propanol 1A'Cs
1416 C3H7OH 1-Propanol   
1417 CH3CHOHCH3 Isopropyl alcohol 1AC1
1418 CH3OC2H5 Ethane, methoxy- 1A'Cs
1419 C3H7SH 1-Propanethiol 1A'Cs
1420 CH3CHSHCH3 2-Propanethiol 1A'Cs
1421 Li2F2 Lithium fluoride dimer   
1422 Na2Cl2 Disodium dichloride 1AgC2h
1423 C2F2 difluoroacetylene 1ΣgD∞h
1424 C2Cl2 dichloroacetylene 1ΣgC2h
1425 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1426 FNO2 Nitryl fluoride 1A1C2v
1427 FONO Nitrosyl hypofluorite 1A'CS cis
1428 ClNO2 Nitryl chloride 1A1C2v
1429 ClONO chlorine nitrite 1A'CS cis
1430 BrONO Bromine nitrite 1A'CS trans
1431 N2F2 (Z)-Difluorodiazene 1A1C2v
1432 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1433 CF2O Carbonic difluoride 1A1C2v
1434 CF2O+ Carbonic difluoride cation   
1435 COFCl Carbonic chloride fluoride 1A'Cs
1436 CCl2O Phosgene 1A1C2v
1437 Cl2CS Thiophosgene 1A1C2v
1438 COBr2 Carbonic dibromide 1A1C2v
1439 BF3 Borane, trifluoro- 1A'D3h
1440 BF3- Borane, trifluoro- anion 2A1D3h
1441 BF3- Borane, trifluoro- anion 2A1C3v
1442 BF3+ boron trifluoride cation 2A2'D3h
1443 BF3+ boron trifluoride cation 2B2C2v
1444 BF3+ boron trifluoride cation   
1445 AlF3 Aluminum trifluoride 1A1'D3h
1446 BClF2 Chlorodifluoroborane   
1447 AlF2Cl Aluminum chloride difluoride 1A1C2v
1448 ScF3 Scandium trifluoride 1A1'D3h
1449 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1450 BCl3 Borane, trichloro- 1A1'D3h
1451 BCl3+ Boron Trichloride cation   
1452 GaF3 Gallium trifluoride 1A1'D3h
1453 AlCl3 Aluminum trichloride 1A1'D3h
1454 GaCl3 Gallium trichloride 1A1'D3h
1455 BBr3 Boron tribromide 1A1'D3h
1456 CF3 Trifluoromethyl radical 2A1C3v
1457 CF3- Trifluoromethyl anion 1A1C3v
1458 CF3+ Trifluoromethyl cation 1A1'D3h
1459 CF2Cl difluorochloromethyl radical   
1460 SiF3 Silicon trifluoride radical 2A1C3v
1461 SiF3+ Silicon trifluoride cation 1A1'D3h
1462 CFCl2 dichlorofluoromethyl radical   
1463 CCl3 Trichloromethyl radical 2A1C3
1464 CCl3- Trichloromethyl anion 1A1C3v
1465 CCl3+ Trichloromethyl cation 1A1'D3h
1466 SiCl3 trichlorosilyl radical 2A1C3v
1467 SiCl3+ trichlorosilyl cation 1A1'D3h
1468 CBr3 tribromomethyl radical   
1469 FOOF Perfluoroperoxide 1AC2
1470 ClO2F Chloryl fluoride 1A'Cs
1471 F2SO Thionyl Fluoride 1A'Cs
1472 ClOOCl Dichlorine dioxide 1AC2
1473 FSSF Difluorodisulfane 1AC2
1474 S2F2 Thio-thionyl fluoride 1A'Cs
1475 SOCl2 thionyl chloride 1A'Cs
1476 SSCl2 Thiothionyl chloride   
1477 SeOCl2 selenium oxychloride 1A'Cs
1478 NF3 Nitrogen trifluoride 1A1C3v
1479 NF3- Nitrogen trifluoride anion 2A1C3v
1480 NF3- Nitrogen trifluoride anion 2ACs
1481 NF3+ Nitrogen trifluoride cation 2A1C3v
1482 PF3 Phosphorus trifluoride 1A1C3v
1483 NCl3 nitrogen trichloride 1A1C3v
1484 AsF3 Arsenic trifluoride 1A1C3v
1485 PCl3 Phosphorus trichloride 1A1C3v
1486 AsCl3 Arsenous trichloride 1A1C3v
1487 NBr3 Nitrogen Tribromide 1A1C3v
1488 PBr3 Phosphorus tribromide 1A1C3v
1489 ClSSCl Disulfur dichloride 1AC2
1490 SF3 Sulfur trifluoride 2A'Cs
1491 ClF3 Chlorine trifluoride 1A1'D3h
1492 ClF3 Chlorine trifluoride 1A1C2v
1493 BrF3 Bromine trifluoride 1A1C2v
1494 HClO3 Chloric Acid 1A'Cs
1495 HClO3 Chloric Acid 1AC1
1496 CHF3 Methane, trifluoro- 1A1C3v
1497 CHF2Cl difluorochloromethane 1A'Cs
1498 SiHF3 trifluorosilane   
1499 CHFCl2 fluorodichloromethane 1A'Cs
1500 CDCl3 trichloromethane-d 1A1C3v
1501 CHCl3 Chloroform 1A1C3v
1502 CHBrF2 Methane, bromodifluoro- 1A'Cs
1503 SiHCl3 Trichlorosilane 1A1C3v
1504 CHFClBr fluorochlorobromomethane 1AC1
1505 CHBrCl2 Methane, bromodichloro- 1A'Cs
1506 CHBr2F dibromofluoromethane   
1507 CHClBr2 Methane, dibromochloro- 1A'Cs
1508 CHBr3 bromoform 1A1C3v
1509 NF3H+ protonated nitrogen trifluoride 1A1C3v
1510 AsF3H+ Arsenic trifluoride, protonated   
1511 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1512 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1513 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1514 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1515 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1516 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1517 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1518 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1519 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1520 CH3COF Acetyl fluoride 1A'NULL
1521 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1522 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1523 CH3COCl Acetyl Chloride 1A'Cs
1524 C2H4F2 1,2-difluoroethane 1AgC2H anti
1525 C2H4F2 1,2-difluoroethane 1AC2 gauche
1526 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1527 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1528 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1529 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1530 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1531 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1532 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1533 CH2BrCH2Cl 1-bromo-2-chloroethane   
1534 CH2BrCH2Cl 1-bromo-2-chloroethane   
1535 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1536 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1537 CH2CHCH2F Allyl Fluoride   
1538 CH2CHCH2F Allyl Fluoride   
1539 CH3CHCHF trans-1-Fluoro-1-propene   
1540 C3H5Cl 1-Propene, 3-chloro- 1AC1
1541 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1542 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1543 CH2FCH2OH 2-fluoroethanol   
1544 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1545 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1546 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1547 CH2FCH2CH3 1-Fluoropropane   
1548 CH3CHFCH3 2-Fluoropropane 1A'Cs
1549 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1550 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1551 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1552 CH3CH2CH2Br n-propyl bromide 1A'Cs
1553 CH3CHBrCH3 i-propyl bromide 1A'Cs
1554 B5H9 pentaborane9   
1555 C5H4 pentatetraene   
1556 C5H5 cyclopentadienyl radical 2B1C2v
1557 C5H5- cylopentadienyl anion 1A1'D5h
1558 C5H6 1,3-Cyclopentadiene 1A1C2v
1559 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1560 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1561 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1562 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1563 C5H6 Cyclopropylacetylene 1A'C1
1564 C5H6 Propellane 1A1D3h
1565 C5H7 cyclopentenyl radical 2A2C2v
1566 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1567 C5H8 1,2-Pentadiene 1A'C1
1568 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1569 C5H8 1,3-Pentadiene, (E)- 1A'C1
1570 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1571 C5H8 1,4-Pentadiene 1AC2
1572 C5H8 1-pentyne 1A'Cs
1573 C5H8 2,3-Pentadiene 1AC1
1574 C5H8 Bicyclo[1.1.1]pentane   
1575 C5H8 Cyclobutane, methylene- 1A'Cs
1576 C5H8 Cyclopentene 1A'Cs
1577 C5H8 Ethenylcyclopropane 1A'Cs
1578 C5H10 1-Butene, 2-methyl- 1AC1
1579 C5H10 2-Butene, 2-methyl- 1A'Cs
1580 C5H10 2-Pentene, (E)- 1A'Cs
1581 C5H10 2-Pentene, (Z)- 1AC1
1582 C5H10 Cyclopentane 1AC1
1583 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1584 CH2CHCH2CH2CH3 1-pentene 1AC1
1585 C5H11 2-Methylbut-2-yl radical 1AC1
1586 C5H12 Butane, 2-methyl- 1AC1
1587 C5H12 Pentane 1A1C2v
1588 C5H12 Propane, 2,2-dimethyl- 1A1Td
1589 N2O3 Dinitrogen trioxide 1A'Cs
1590 C3H2N2 Malononitrile 1A1Cs
1591 CH2N4 1H-Tetrazole 1A'Cs
1592 C3H3N2 imidazolyl radical 2B1C2v
1593 C3H3N2- imidizolyl anion 1A1C2v
1594 C4H4N pyrrolide radical 2A2C2v
1595 C4H4N- pyrrolide anion 1A1C2v
1596 C3H4N2 1H-Imidazole 1A'Cs
1597 C3H4N2 1H-Pyrazole 1A'Cs
1598 C3H4N2 2H-Imidazole 1A1C2v
1599 C3H4N2 4H-Imidazole 1A'Cs
1600 C4H5N (E)-2-Butenenitrile 1A'Cs
1601 C4H5N (Z)-2-Butenenitrile 1A'Cs
1602 C4H5N Cyclopropanecarbonitrile 1A'Cs
1603 C4H5N Pyrrole 1A1C2v
1604 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1605 C4H6N+ pyrrole, beta-protonated 1A'Cs
1606 C4H6N+ pyrrole, protonated 1A1C2v
1607 C3H6N2 3-Aminopropionitrile 1A'Cs
1608 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1609 CH3CH2CH2CN Butanenitrile 1A'Cs
1610 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1611 C5H8 Spiropentane 1A1D2d
1612 C4H9N Cyclobutylamine 1A'Cs
1613 C4H9N Pyrrolidine 1A'Cs
1614 C3H10N2 1,2-Diaminopropane 1AC1
1615 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1616 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1617 NH(C2H5)2 diethylamine 1A'Cs
1618 NC4H12+ tetramethyl ammonium cation 1A1Td
1619 C3O2 Carbon suboxide 1ΣGD∞h
1620 C3O2+ Carbon suboxide cation 2ΠUD∞h
1621 B2O3 diboron trioxide   
1622 B2O3 diboron trioxide   
1623 MgCO3 Magnesium Carbonate 1A1C2v
1624 BeCO3 Beryllium Carbonate 1A1C2v
1625 CaCO3 Calcium Carbonate 1A1C2v
1626 ONONO Nitrosyl nitrite 1A1C2v
1627 HOONO2 peroxy nitric acid 1AC1
1628 HSO4- bisulfate anion 1A'Cs
1629 C3H2O2 Propiolic acid 1A'Cs
1630 CHOCOOH oxo acetic acid 1A'Cs
1631 CHOOCHO diformyl ether   
1632 H2SO4 Sulfuric acid 1AC1
1633 H2SeO4 Selenic acid 1AC2
1634 C3H3NO Isoxazole 1A'Cs
1635 C3H3NO Oxazole 1A'Cs
1636 C3H3NS Thiazole   
1637 CH3NO3 Methyl nitrate 1A'Cs
1638 H3PO4 Phosphoric Acid 1AC3
1639 C4H4O Furan 1A1C2
1640 CH3COCCH 3-butyn-2-one 1A'Cs
1641 C4H4S Thiophene 1A1C2v
1642 C4H4Se selenophene   
1643 C3H4O2 β–Propiolactone 1A'Cs
1644 C3H4O2 2-Propenoic acid 1A'Cs
1645 C3H4O2 Methyl glyoxal 1A'Cs
1646 HOCHCCHOH allenediol 1AC2
1647 C2H4O3 1,2,3-trioxolane 1A'Cs
1648 HOCH2COOH Hydroxyacetic acid 1ACs
1649 CH2CHCONH2 Acrylamide 1ACs
1650 CH3OCH2CN Methoxyacetonitrile 1AC1
1651 CH5N3S Hydrazinecarbothioamide 1AC1
1652 H2NCH2COOH Glycine 1A'Cs
1653 CH3SO2NH2 methanesulfonamide 1A'Cs
1654 C4H6O Cyclobutanone 1A1C2v
1655 C4H6O Furan, 2,3-dihydro- 1AC1
1656 CH2CHOCHCH2 Vinyl ether 1A1C2v
1657 CH2CHOCHCH2 Vinyl ether 1AC1
1658 CHOCHCHCH3 2-Butenal 1A'Cs
1659 C4H6S Thiophene, 2,3-dihydro- 1AC1
1660 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1661 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1662 CH2CHSCHCH2 Divinyl sulfide   
1663 C2H6N2O Urea, methyl- 1AC1
1664 C3H6O2 1,3-Dioxolane 1AC1
1665 CH3CH2COOH Propanoic Acid 1A'Cs
1666 CH3COOCH3 methyl acetate 1A'Cs
1667 HCOOC2H5 Ethyl formate 1A'Cs
1668 C2H6O2S Dimethyl sulfone 1A1C2v
1669 CH3SSSCH3 dimethyl trisulfide 1AC2
1670 C3H7NO dimethylformamide 1A'Cs
1671 C3H7NO Propanamide 1A'C1
1672 C2H3OC2H5 Ethene, ethoxy- 1AC1
1673 C4H8O Cyclobutanol 1A'C1
1674 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1675 CH3COCH2CH3 2-Butanone 1AC1
1676 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1677 CHOCH2CH2CH3 Butanal 1A'Cs
1678 C4H8S Thiophene, tetrahydro- 1AC1
1679 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1680 C3H8O2 Methane, dimethoxy- 1A1C2v
1681 C3H8O2 Propylene glycol 1AC1
1682 C3H8S2 1,3-Propanedithiol 1A1C1
1683 C4H10O 1-Butanol 1A'Cs
1684 C4H10O 2-Butanol, (.+/-.)- 1AC1
1685 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1686 C4H10O Ethoxy ethane 1A1C2v
1687 C4H10O Methyl propyl ether 1AC1
1688 C4H10O Propane, 2-methoxy- 1A'Cs
1689 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1690 C2H5SC2H5 Diethyl sulfide 1A1C2v
1691 C4H9SH 1-Butanethiol   
1692 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1693 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1694 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1695 FNO3 Fluorine nitrate 1A'Cs
1696 ClONO2 Chlorine nitrate 1A'Cs
1697 BrONO2 Bromine nitrate 1A'Cs
1698 TiCl4 Titanium tetrachloride 1A1Td
1699 ClFO3 Perchloryl fluoride 1A1Cs
1700 SO2F2 Sulfuryl fluoride 1A1C2v
1701 SO2Cl2 Sulfuryl chloride 1A1C2v
1702 F3NO Nitrogen trifluoride oxide 1A1C3v
1703 F3PO Phosphoryl fluoride 1A1C3v
1704 Cl3PO Phosphoryl chloride 1A1C3v
1705 CF4 Carbon tetrafluoride 1A1Td
1706 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1707 SiF4 Silicon tetrafluoride 1A1Td
1708 CF2Cl2 difluorodichloromethane 1A1C2v
1709 TiF4 Titanium tetrafluoride 1A1Td
1710 CFCl3 Trichloromonofluoromethane 1A1C3v
1711 CF3Br Bromotrifluoromethane 1A1C3v
1712 GeF4 Germanium tetrafluoride 1A1Td
1713 CCl4 Carbon tetrachloride 1A1Td
1714 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1715 SiCl4 Silane, tetrachloro- 1A1Td
1716 CBrCl2F bromodichlorofluoromethane   
1717 CBrCl3 Methane, bromotrichloro- 1A1C3v
1718 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1719 GeCl4 Germanium Tetrachloride 1A1Td
1720 CBr2ClF dibromochlorofluoromethane   
1721 CBr2Cl2 dibromodichloromethane 1A1C2v
1722 CFBr3 fluorotribromomethane 1A1C3v
1723 CBr3Cl tribromochloromethane 1A1C3v
1724 CBr4 Carbon tetrabromide 1A1Td
1725 SiBr4 Silicon tetrabromide 1A1Td
1726 GeBr4 Germanium tetrabromide   
1727 ClOF3 Chlorine trifluoride oxide 1A'Cs
1728 SF4 Sulfur tetrafluoride 1A1C2v
1729 SeF4 Selenium tetrafluoride   
1730 SCl4 Sulfur tetrachloride   
1731 C2HF3+ Trifluoroethylene cation 2A"Cs
1732 CHClCCl2 Trichloroethylene 1A'Cs
1733 HClO4 perchloric acid 1ACs
1734 HSO3F Fluorosulfonic acid 1AC1
1735 CF3OH trifluoromethanol 1A'Cs
1736 CH2ClCCCl 1,3-dichloropropyne   
1737 CHCl2CCH 3,3-dichloropropyne   
1738 CHCl2CHO dichloroacetaldehyde 1AC1
1739 CHCl2CHO dichloroacetaldehyde   
1740 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1741 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1742 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1743 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1744 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1745 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1746 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1747 SiCl3CH3 methyltrichlorosilane 1A1C3v
1748 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1749 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1750 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1751 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1752 CH2FCH2CH2F 1,3-difluoropropane   
1753 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1754 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1755 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1756 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1757 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1758 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1759 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1760 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1761 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1762 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1763 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1764 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1765 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1766 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1767 C2H2N2O Furazan   
1768 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1769 NH3BF3 Amminetrifluoroboron 1A1C3v
1770 C6H2 hexatriyne 1ΣgD∞h
1771 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1772 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1773 C6H4 Benzyne 1A1C2v
1774 C6H5 phenyl 2A1C2v
1775 C6H5- phenyl anion 1A1C2v
1776 C6H6 Prismane   
1777 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1778 C6H6 2,4-Hexadiyne 1A1'D3h
1779 C6H6 Benzene 1A1gD6h
1780 C6H6 Benzvalene 1A1C2v
1781 C6H6 Dewar Benzene   
1782 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1783 C6H6 Trimethylenecycopropane 1A'D3h
1784 C6H7+ benzene, protonated 1A1C2v
1785 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1786 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1787 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1788 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1789 C6H8 1,4-Cyclohexadiene 1AgC2v
1790 C6H8 3-Methylenecyclopentene 1AC1
1791 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1792 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1793 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1794 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1795 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1796 C6H10 1,4-Hexadiene, (E)- 1AC1
1797 C6H10 1,4-Hexadiene, (Z)- 1AC1
1798 C6H10 1,5-Hexadiene 1AgC2
1799 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1800 C6H10 1-Hexyne 1A'Cs
1801 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1802 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1803 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1804 C6H10 2-Hexyne 1A'C1
1805 C6H10 3-Hexyne 1A1C2v
1806 C6H10 cyclohexene 1AC2
1807 C6H10 Cyclopentene, 1-methyl- 1AC1
1808 C6H10 Cyclopentene, 3-methyl- 1AC1
1809 C6H10 Cyclopentene, 4-methyl- 1AC1
1810 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1811 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1812 C6H12 (E)-2-Hexene 1AC1
1813 C6H12 (E)-3-methylpent-2-ene 1AC1
1814 C6H12 (E)-hex-3-ene 1AGCi
1815 C6H12 (Z)-3-methylpent-2-ene 1AC1
1816 C6H12 (Z)-hex-2-ene 1AC1
1817 C6H12 (Z)-hex-3-ene 1AC2
1818 C6H12 2,3-dimethylbut-1-ene 1A'C2
1819 C6H12 Cyclohexane 1A1gChair
1820 C6H12 Cyclohexane 1Atwist boat
1821 C6H12 Cyclopentane, methyl- 1AC1
1822 C6H12 Ethylcyclobutane 1AC1
1823 C6H12 hex-1-ene 1A'Cs
1824 C6H14 Butane, 2,2-dimethyl- 1A'C1
1825 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1826 C6H14 Hexane 1AgC2h
1827 C6H14 Pentane, 2-methyl- 1AC1
1828 C6H14 Pentane, 3-methyl- 1A'Cs
1829 C4N2 2-Butynedinitrile 1ΣgD∞h
1830 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1831 C4H2N2 Fumaronitrile 1AgC2h
1832 C2H2N4 sym-tetrazine 1AgD2h
1833 C3H3N3 1,3,5-Triazine 1A1'D3h
1834 CH3N5 5-Aminotetrazole 1AC1
1835 C4H4N2 1,3-Diazine 1A1C2v
1836 C4H4N2 Pyrazine 1AgD2h
1837 C4H4N2 Pyridazine 1A1C2v
1838 C4H4N2 Succinonitrile 1AgC2h
1839 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1840 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1841 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1842 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1843 C5H5N Pyridine 1A1C2v
1844 B3N3H6 borazine 1A1'D3h
1845 C5H6N+ Pyridinium 1A1C2v
1846 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1847 C5H7N (E)-2-Pentenenitrile 1A'Cs
1848 C5H7N (E)-3-Pentenenitrile 1AC1
1849 C5H7N (Z)-2-Pentenenitrile 1AC1
1850 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1851 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1852 C5H9N Butanenitrile, 2-methyl- 1AC1
1853 C5H9N Pentanenitrile 1A'Cs
1854 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1855 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1856 C5H11N Cyclopentanamine 1A'Cs
1857 C5H11N Piperidine 1A'NH equatorial
1858 C5H11N Piperidine 1A'NH axial
1859 C4H12N2 1,2-Butanediamine 1AC1
1860 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1861 Na2CO3 Sodium Carbonate 1A1C2v
1862 C2O4-- oxalate anion 1A1D2d
1863 MgSO4 Magnesium Sulfate 1A1C2v
1864 N2O4 Dinitrogen tetroxide 1AgD2d
1865 C3H2O3 vinylene carbonate   
1866 C2H2O4 Oxalic Acid 1AgC2h
1867 C2H3NO3 Oxamic acid 1A'H out
1868 C2H3NO3 Oxamic acid 1A'H in
1869 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1870 C2H4N2O2 Oxalamide 1AgC2h
1871 C2H4N2S2 Ethanedithioamide 1AGC2h
1872 C2H4CO3 Ethylene carbonate 1A1C2v
1873 C2H4CO3 Ethylene carbonate 1AC2
1874 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1875 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1876 C2H4O4 Formic acid dimer 1AGC2h
1877 C4H5NO 3-Methylisoxazole 1AC1
1878 C4H5NO Isoxazole, 5-methyl- 1AC1
1879 C4H5NS 4-Methylthiazole 1AC1
1880 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1881 C5H6O 2H-Pyran   
1882 C5H6O 2-methylfuran 1A'Cs
1883 C5H6O 3-Methylfuran 1A'Cs
1884 C5H6O Pentadienal   
1885 C5H6S Thiophene, 2-methyl- 1A'Cs
1886 C5H6S Thiophene, 3-methyl- 1A'Cs
1887 C4H6O2 γ–Butyrolactone 1AC1
1888 C4H6O2 2,3-Butanedione 1AgC2h
1889 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1890 C4H6O2 Crotonic Acid 1A'Cs
1891 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1892 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1893 CH6N4S Carbonothioic dihydrazide 1AC2
1894 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1895 C2H6N2O2 Dimethylnitroamine 1AC1
1896 C3H6O3 1,3,5-Trioxane 1A1C1
1897 C3H6S3 1,3,5-Trithiane 1A1C3v
1898 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1899 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1900 C4H7NO 2-Pyrrolidinone 1AC1
1901 C4H7NO Ethoxyacetonitrile 1A'Cs
1902 C4H7NO Methacrylamide 1AC1
1903 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1904 C3H7ONO Propyl nitrite 1A'Cs
1905 C3H7ONO Propyl nitrite 1AC1
1906 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1907 CH3CH(NH2)COOH Alanine 1AC1
1908 CH3NHCH2COOH Sarcosine 1AC1
1909 NH2CH2CH2COOH β–alanine 1AC1
1910 NH2COOC2H5 Urethane 1AC1
1911 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1912 C5H8O Cyclopentanone 1AC2
1913 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1914 C5H8O Methyl cyclopropyl ketone 1A'Cs
1915 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1916 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1917 NH2CONHC2H5 Urea, ethyl- 1AC1
1918 C4H8O2 1,3-Dioxane 1A'Cs
1919 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1920 C4H8O2 1,4-Dioxane 1AgC2h
1921 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1922 C4H8O2 Ethyl acetate 1A'Cs
1923 C4H8OS s-Ethyl thioacetate 1AC1
1924 C3H8O3 1,2,3-Propanetriol 1AC1
1925 C3H8O2S (Methylsulfonyl)ethane 1AC1
1926 C4H9NO Butanamide 1AC1
1927 C4H9NO Propanamide, 2-methyl- 1AC1
1928 C5H10O 2-Butanone, 3-methyl- 1AC1
1929 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1930 C5H10O 2-methylbutyraldehyde 1AC1
1931 C5H10O 2-Pentanone 1AC1
1932 C5H10O 3-Pentanone 1A1C2v
1933 C5H10O Cyclopentanol 1AC1
1934 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1935 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1936 C5H10S 3-Ethylthio-1-propene 1A'C1
1937 C5H10S Cyclopentanethiol 1AC1
1938 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1939 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1940 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1941 C4H10O2 1,3-Butanediol 1AC1
1942 C4H10O2 1,4-Butanediol 1AgC2h
1943 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1944 C4H10OS Diethyl sulfoxide 1AC1
1945 C4H10S2 1,4-Butanedithiol 1AgC2h
1946 C4H11NO Diethylhydroxylamine 1A'Cs
1947 C5H12O 1-Butanol, 2-methyl- 1AC1
1948 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1949 C5H12O 1-Pentanol 1A'Cs
1950 C5H12O 2-Butanol, 3-methyl- 1AC1
1951 C5H12O 2-Pentanol 1AC1
1952 C5H12O 3-Pentanol 1AC1
1953 C5H12O Butane, 1-methoxy- 1A'Cs
1954 C5H12O Propane, 1-ethoxy- 1A'Cs
1955 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1956 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1957 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1958 C5H12S 1-Pentanethiol 1A'C1
1959 C5H12S 1-Propanethiol, 2,2-dimethyl-   
1960 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1961 C5H12S Butane, 1-(methylthio)- 1A'Cs
1962 C5H12S Ethyl propyl sulfide 1A'Cs
1963 C5H12S Propane, 2-(ethylthio)- 1A'C1
1964 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1965 C4F2 difluorobutadiyne   
1966 ClCOClCO Oxalyl chloride 1AGC2h
1967 CF3CN Acetonitrile, trifluoro- 1A1C3v
1968 B2F4 Diboron tetrafluoride 1AGD2h
1969 B2Cl4 Diboron tetrachloride 1A1D2
1970 C2F4 Tetrafluoroethylene 1AgD2h
1971 C2ClF3 Ethene, chlorotrifluoro-   
1972 CF2CCl2 difluorodichloroethylene 1A1C2v
1973 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1974 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1975 C2Cl4 Tetrachloroethylene 1AgD2h
1976 C2Br4 tetrabromoethene   
1977 CF3OF Trifluoromethylhypofluorite 1A'Cs
1978 SiF5- silicon pentafluoride anion   
1979 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1980 PF5 Phosphorus pentafluoride 1A1'D3h
1981 AsF5 Arsenic pentafluoride 1A1'D3h
1982 PCl5 Phosphorus pentachloride 1A1'C4v
1983 SF5 Sulfur pentafluoride 2A1C4v
1984 SF5+ pentafluoro sulfur cation 1A1'D3h
1985 BrF5 bromine pentafluoride 1A1C4v
1986 ClF5 chlorinepentafluoride 1A1C4v
1987 CF3CHO trifluoroacetaldehyde 1A'Cs
1988 CCl3CHO trichloroacetaldehyde 1A'Cs
1989 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1990 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1991 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1992 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1993 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1994 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1995 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1996 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1997 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1998 CF3COOH trifluoroacetic acid 1A'Cs
1999 C4H3ClO Furan, 2-chloro 1A'Cs
2000 C4H3ClO Furan,3-chloro 1A'Cs
2001 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2002 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2003 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2004 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2005 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2006 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2007 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2008 C5H11Cl Pentane, 1-chloro- 1A'Cs
2009 C4H8O2 Butanoic acid 1AC1
2010 C7H7 cycloheptatrienyl radical 2A2C2v
2011 C7H7+ cycloheptatrienyl cation 1A1'D7h
2012 C6H5CH3 toluene 1A'Cs
2013 C7H8 Norbornadiene 1A1C2v
2014 C7H14 cycloheptane 1AC2
2015 C7H16 3-methylhexane 1AC1
2016 C7H16 heptane 1A1C2v
2017 CH(CN)3 tricyanomethane   
2018 HN=C=C(CN)2 Dicyanoketenimine   
2019 C6H5NH2 aniline 1A'Cs
2020 C6H13N cyclohexanamine 1AC1
2021 C6H15N triethylamine 1AC3
2022 C4H2O3 Maleic Anhydride 1A1C2v
2023 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2024 C5H4O2 furfural 1A'OCCO cis
2025 C5H4O2 furfural 1A'OCCO trans
2026 C5H5NO 2(1H)-Pyridinone 1A'Cs
2027 C5H5NO 2(3H)-Pyridinone 1ACs
2028 C5H5NO 2(5H)-Pyridinone 1A'Cs
2029 C5H5NO 2-Pyridinol 1A'Cs
2030 C5H5NO 3(2H)-Pyridinone 1A'Cs
2031 C5H5NO 3(4H)-Pyridinone 1A'C1
2032 C5H5NO 3(6H)-Pyridinone 1A'Cs
2033 C5H5NO 3-Pyridinol 1A'Cs
2034 C5H5NO 4(1H)-Pryidinone 1A'Cs
2035 C5H5NO 4(3H)-Pryidinone 1A'Cs
2036 C5H5NO 4-Pyridinol 1A'Cs
2037 C6H5OH phenol 1A'Cs
2038 C6H6O 2,5-Cyclohexadienone 1A1C2v
2039 HO2CCHNH2CH2OH Serine 1AC1
2040 C5H8O2 Acetylacetone 1AC2
2041 C7H10 Norbornene   
2042 C6H10O cyclohexanone 1A'Cs
2043 C6H12O Oxepane   
2044 C3H7OC3H7 di-n-propyl ether 1A1C2v
2045 C3H7OC3H7 di-n-propyl ether 1AC2
2046 CF3COO- trifluoro acetate anion 1A'Cs
2047 CF3COF trifluoroacetyl fluoride 1A'Cs
2048 PF6 Hexafluorophosphate neutral 2B2C2v
2049 PF6- Hexafluorophosphate ion 1A1GOh
2050 SF6 Sulfur Hexafluoride 1A1GOh
2051 SeF6 Selenium hexafluoride 1A1GOh
2052 SF5Cl sulfur chloropentafluoride 1A1C4v
2053 CF3CHF2 pentafluoroethane 1A'Cs
2054 C6H5F Fluorobenzene 1A1C2v
2055 C6H5Cl chlorobenzene 1A1C2v
2056 C8H6 Calicene 1A1C2v
2057 C6H5CCH phenylacetylene 1A1C2v
2058 C8H6 benzocyclobutadiene 1A1C2v
2059 C8H6 Pentalene 1AgC2h
2060 C6H5CHCH2 Styrene 1A'Cs
2061 C8H8 cubane 1A1GOh
2062 C8H8 cyclooctatetraene 1A1D2d
2063 C6H5CH2CH3 Ethylbenzene 1A'Cs
2064 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2065 C8H14 Bicyclo[2.2.2]octane 1A1D3
2066 C8H16 cyclooctane 1A1D4d
2067 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2068 C8H18 Octane 1AGC2h
2069 C6H12N2 Triethylenediamine 1A1'D3h
2070 C6H12N2 Triethylenediamine 1A1D3
2071 S4N4 Tetrasulfur tetranitride   
2072 S8 Octasulfur 1A1D4d
2073 C6H4O2 parabenzoquinone 1AgD2h
2074 C6H5CHO benzaldehyde 1A'Cs
2075 C6H5OCH3 Anisole 1A'Cs
2076 C5H9NO2 Proline 1AC1
2077 C6H12O2 Methyl pivalate 1AC1
2078 C6H12O2 Hexanoic acid 1A1Cs
2079 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2080 C4F4 tetrafluorcyclobutadiene 1AGC2h
2081 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2082 CF3CF2Cl pentafluorochloroethane 1A'Cs
2083 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2084 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2085 C2F6 hexafluoroethane 1A1gD3d
2086 C2Cl6 hexachloroethane 1A1gD3d
2087 C6H4F2 orthodifluorobenzene 1A1C2v
2088 C6H4F2 1,4-difluorobenzene 1AgD2h
2089 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2090 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2091 C6H4Cl2 1,4-dichlorobenzene   
2092 C6H5NO nitrosobenzene 1A'Cs
2093 C9H8 Indene 1A'Cs
2094 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2095 C9H12 n-propyl benzene 1A'Cs
2096 C9H20 Nonane 1A1C2v
2097 C(CN)4 tetracyanomethane 1A1Td
2098 C5H4N4 purine 1ACs
2099 C3H3N3O3 cyanuric acid 1A1'D3h
2100 C6H5NO2 Nitrobenzene 1A1C2v
2101 C6H5COOH benzoic acid 1A'Cs
2102 CH3COC6H5 acetophenone 1AC1
2103 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2104 C3F6 hexafluoropropene   
2105 C6H3F3 Benzene trifluoride 123 1A1C2v
2106 C8H18O 1-Octanol   
2107 C10H8 Azulene 1A1C2v
2108 C10H8 naphthalene 1AgD2h
2109 C10H10 bullvalene   
2110 C10H16 adamantane 1A1Td
2111 C6N4 Tetracyanoethylene 1AGD2h
2112 C10H22 Decane 1AGC2h
2113 C4F6 perfluorobutadiene 1AgC2h
2114 C4F6 perfluorobutadiene 1AC2
2115 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2116 C3F8 perfluoropropane 1A1C2v
2117 B12H12-- Dodecahydrododecaborate(2-)   
2118 C12H8 biphenylene 1AgD2h
2119 C12H10 Heptalene 1AC2
2120 C6H12O6 Inositol 1A1GD3d
2121 C6F6 hexafluorobenzene 1A1GD6h
2122 S2F10 disulphur decafluoride   
2123 C13H10 Fluorene   
2124 C14H14 Bibenzyl 1AC2
2125 C12H10N2 azobenzene 1AGC2h
2126 C6H5COC6H5 benzophenone 1AC2
2127 C16H10 Pyrene 1AgD2h
2128 C19H16 Triphenylmethane 1AC3
2129 C24H12 Coronene 1A1GD6h
2130 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 Cu Copper atom cu  
8 Ca+ Calcium atom cation ca+  
9 Zn- Zinc atom anion zn-  
10 Zn+ Zinc atom cation zn+  
11 AlH4- Aluminum tetrahydride anion alh4-  
12 Ti- Titanium atom anion ti-  
13 Ti+ Titanium atom cation ti+  
14 Sn Tin atom sn  
15 Sn+ Tin cation sn+  
16 SiH4+ Silane cation sih4+  
17 SnH4 Stannane snh4  
18 Sb Antimony atom sb  
19 SbH Antimony monohydride sbh  
20 SbH3 Stibine sbh3  
21 Cr Chromium atom cr  
22 Te Tellurium atom te  
23 Te+ Tellurium atom cation te+  
24 TeH Telluryl radical teh  
25 H2Te Hydrogen Telluride h2te  
26 Mn Manganese atom mn  
27 I Iodine atom iodine  
28 I- Iodine atom anion iodine-  
29 I+ Iodine atom cation iodine+  
30 HI Hydrogen iodide hi  
31 HI+ Hydrogen iodide cation hi+  
32 H2F+ dihydrogen fluoride cation h2f+  
33 H2I+ Iodonium h2i+  
34 Fe Iron atom fe  
35 Xe Xenon atom xe  
36 XeH+ Xenon, protonated xeh+  
37 Co Cobalt atom cobalt  
38 Ni Nickel atom ni  
39 NaLi+ lithium sodium cation lina+  
40 Cu2 Copper diatomic cu2  
41 CCH2 vinylidene vinylidene  
42 CuCH3 monomethyl copper cuch3  
43 LiN+ Lithium Nitride cation lin+  
44 TiN Titanium mononitride tin  
45 SbN Antimony nitride sbn  
46 HNB hydrogen nitrogen boron hnb  
47 NaO+ sodium oxide cation nao+  
48 KO+ Potassium monoxide cation ko+  
49 TeO Tellurium monoxide teo  
50 Te2 Tellurium diatomic te2  
51 CaOH Calcium monohydroxide caoh  
52 HCS Thioformyl radical hcs  
53 LiCl+ lithium chloride cation licl+  
54 KF Potassium Fluoride kf  
55 NaCl+ sodium chloride cation nacl+  
56 KCl Potassium Chloride kcl  
57 NaBr+ sodium bromide cation nabr+  
58 KBr Potassium Bromide kbr  
59 LiI Lithium Iodide lii  
60 NaI Sodium Iodide nai  
61 KI Potassium Iodide ki  
62 ZnF- Zinc monofluoride anion znf-  
63 ZnF+ Zinc monofluoride cation znf+  
64 AlI Aluminum monoiodide ali  
65 SbF Antimony monofluoride sbf  
66 SbCl Antimony monochloride sbcl  
67 IO Iodine monoxide io  
68 IF Iodine monofluoride if  
69 ICl Iodine monochloride icl  
70 IBr Iodine monobromide ibr  
71 I2 Iodine diatomic i2  
72 I2+ Iodine diatomic cation i2+  
73 HOI Hypoiodous acid hoi  
74 FHF Hydrogen difluoride fhf  
75 H2F2 Hydrogen fluoride dimer h2f2  
76 CH3I methyl iodide ch3i  
77 SiH3I Silyl Iodide sih3i  
78 CuCN Copper cyanide cucn  
79 N3- azide anion n3-  
80 HCNN diazomethyl radical hcnn  
81 CH3NC methyl isocyanide ch3nc  
82 NH2BHNH2 diaminoborane nh2bhnh2  
83 NH2CH2NH3+ diaminoethane, protonated pdam  
84 SCN- thiocyanide anion scn-  
85 SCTe Carbon sulfide Telluride scte  
86 TeO2 Tellurium Dioxide teo2  
87 CS2H+ Carbon disulfide, protonated cs2h+  
88 HOCN cyanic acid hocn  
89 HCO2- formate anion hco2-  
90 HNNO nitrosoazane hnno  
91 CH2O2 Dioxirane diox  
92 CH3CO- Acetyl anion ch3co-  
93 CH3OO methylperoxy radical ch3oo  
94 CH2CHOH ethenol ch2choh  
95 NH3CHO+ Formamide, N-Protonated nh3cho+  
96 ICN Cyanogen iodide icn  
97 CaF2 Calcium difluoride caf2  
98 INO Nitrosyl iodide ino  
99 ClOO chloroperoxy radical cloo  
100 I3- triiodide i3-  
101 CH2FI fluoroiodomethane ch2fi  
102 CH2ClI chloroiodomethane ch2cli  
103 CH2BrI bromoiodomethane ch2bri  
104 CH2I2 Diiodomethane ch2i2  
105 CH2CHF+ fluoroethene cation ch2chf+  
106 C2H3I Vinyl iodide c2h3i  
107 CH3SiFH2 fluoromethylsilane ch3sifh2  
108 C2H5I Ethyl iodide c2h5i  
109 XeF2 Xenon difluoride xef2  
110 B(CH3)3 trimethylborane bme3  
111 Al(CH3)3 trimethyl aluminum tma  
112 SiH(CH3)3 trimethylsilane trimsi  
113 HCCCN Cyanoacetylene hcccn  
114 C3H7N Azetidine azet  
115 As(CH3)3 trimethyl arsine tmas  
116 Li2O2 dilithium dioxide li2o2  
117 Na2O2 disodium dioxide na2o2  
118 CO3 Carbon trioxide co3  
119 CO3-- carbonate co3--  
120 TeO3 Tellurium trioxide teo3  
121 C2H2CO cyclopropenone c2h2co  
122 HCCCHO 2-propynal hcccho  
123 C2H2O2+ Ethanedial cation c2h2o2+  
124 H2CS3 thiocarbonic acid h2cs3  
125 CH3COO- acetate anion ch3coo-  
126 C3H4O allenol c9000071  
127 NH2CONH2+ Urea cation urea+  
128 CHOCH2OH hydroxy acetaldehyde haa  
129 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
130 CH3COHCH3+ acetone, protonated acetoneh+  
131 CH3SCH2CH3 Ethane, (methylthio)- etsme  
132 H2OCH3OCH3 water dimethylether dimer h2och3och3  
133 Na2F2 Sodium Fluoride Dimer na2f2  
134 AlBr3 Aluminum Bromide albr3  
135 ClO3 Chlorine trioxide clo3  
136 ClO3- chlorate anion clo3-  
137 BrO3- Bromate anion bro3-  
138 SbF3 Antimony Trifluoride sbf3  
139 SbCl3 Antimony Trichloride sbcl3  
140 AsBr3 Arsenic tribromide asbr3  
141 NI3 Nitrogen triiodide ni3  
142 PI3 Phosphorus triiodide pi3  
143 IF3 iodone trifluoride if3  
144 CHF2I difluoroiodomethane chf2i  
145 CHFClI fluorochloroiodomethane chfcli  
146 CHCl2I dichloroiodomethane chcl2i  
147 CHI3 Iodoform chi3  
148 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
149 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
150 C2H2Br2 1,1-dibromoethene c2h2br2  
151 CH2FCHO Fluoroacetaldehyde ch2fcho  
152 CH2CFCH3 2-fluoropropene 2fpro  
153 C3H9O+ trimethyl oxonium cation c3h9o+  
154 C5H7 1,3-pentadienyl radical pdyl  
155 CH3CCCH2CH3 2-Pentyne 2pentyne  
156 Si(CH3)4 tetramethylsilane tms  
157 C2H3N3 1H-1,2,4-Triazole c288880  
158 C4H5N 2H-pyrrole pyrrole2  
159 C4H5N 3H-pyrrole pyrrole3  
160 CH2CHCH2CN Allylcyanide ch2chch2cn  
161 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
162 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
163 PO4--- phosphate po4---  
164 SO4-- sulfate so4--  
165 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
166 CH3C(O)OO acetyl peroxy radical ch3coo2  
167 C4H4O+ Furan cation furan+  
168 C3H4O2 propanedial propanedial  
169 C3H4O2 propenalol propenalol  
170 C2H4O3 trioxolane124 triox  
171 C4H6O cis-2-butenal butenal2c  
172 C4H6O Furan, 2,5-dihydro- furan25h  
173 C4H8O Furan, tetrahydro- thf  
174 C3H8O2 1,3-Propanediol c504632  
175 C4H10O 1-Propanol, 2-methyl- c78831  
176 C4H10O+ 1-Butanol cation butanol1+  
177 ClO4- perchlorate anion clo4-  
178 BF4- tetrafluoroboron anion bf4-  
179 CCl4+ Carbon tetrachloride cation ccl4+  
180 CF3I trifluoroiodomethane cf3i  
181 CCl3I trichloroiodomethane ccl3i  
182 CFClBrI fluorochlorobromoiodomethane cfclbri  
183 CF2I2 difluorodiiodomethane cf2i2  
184 CCl2I2 dichlorodiiodomethane ccl2i2  
185 CBr3I tribromoiododmethane cbr3i  
186 CI4 tetraiodomethane ci4  
187 SiI4 silicon tetraiodide sii4  
188 C2HF3 Trifluoroethylene c2hf3  
189 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
190 CHClCCHCl 1,3-dichloroallene chclcchcl  
191 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
192 NH3BCl3 Amminetrichloroboron nh3bcl3  
193 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
194 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
195 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
196 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
197 C4H9F 1-fluorobutane butaf1  
198 CH3CHFCH2CH3 2-fluorobutane butaf2  
199 XeF4 Xenon tetrafluoride xef4  
200 C6H6 3,4-Dimethylenecyclobutene cb34m  
201 C6H6+ Benzene cation c6h6+  
202 C6H8 1,3-Cyclohexadiene cyhexadiene13  
203 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
204 C6H12 2,3-dimethyl-but-2-ene tmeet  
205 C6H12 3-methylenepentane c760214  
206 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
207 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
208 C5H5N E-2,4-pentadienenitrile bdcn  
209 C6H6 Fulvene fulvene  
210 C5H7N Cyclobutanecarbonitrile c4426113  
211 Li2CO3 Lithium Carbonate li2co3  
212 C4H4O2 2(5H)-Furanone furanone  
213 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
214 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
215 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
216 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
217 C4H6OS Vinyl sulfoxide c1115157  
218 HCONH2CN2H4 formamide aminomethanimine dimer d13  
219 C5H10O Pentanal pal  
220 C5H12S 2-Butanethiol, 2-methyl- c1679090  
221 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
222 C2F4+ Tetrafluoroethylene cation c2f4+  
223 C2FCl3 fluorotrichloroethene c2fcl3  
224 SbCl5 Antimony pentachloride sbcl5  
225 IF5 pentafluoroiodine if5  
226 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
227 C6H5CH2 benzyl radical benzyl  
228 C7H8 cycloheptatriene cht  
229 C7H8 Quadricyclane qucy  
230 C7H12 Norbornane nor  
231 C7H16 2-methylhexane 2mhex  
232 C6H7N 2-Methylpyridine mp  
233 C6H13N 2-Methylpiperidine pip2m  
234 N2O5 Dinitrogen pentoxide n2o5  
235 C6H5O phenoxy radical phenoxy  
236 C6H6O 2,4-Cyclohexadienone c24599573  
237 C6H5SH Benzenethiol phsh  
238 C4H8O2S Sulfolane sulfolane  
239 CH(C2H3)3 trivinyl methane tvm  
240 C6H12O hexanal c6h12o  
241 F2CCCF2 tetrafluoroallene pfa  
242 CF3COCl trifluoroacetyl chloride cf3cocl  
243 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
244 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
245 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
246 CCl3CHCl2 pentachloroethane ccl3chcl2  
247 C6H5Br bromobenzene bzbr  
248 CH3C6H4CH3 meta-xylene mxylene  
249 CH3C6H4CH3 paraxylene pxylene  
250 C6H5CN phenyl cyanide phcn  
251 C4O4-- squarate dianion c4o4--  
252 C4H4N2O2 Uracil uracil  
253 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
254 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
255 IF7 Iodine heptafluoride if7  
256 C6H4F2 metadifluorobenzene mdfb  
257 C8H7N Indole indole  
258 C6N4- tetracyanoethylene anion tcne-  
259 Fe(CO)5 Iron pentacarbonyl ipc  
260 Fe(C5H5)2 ferrocene fecp2  
261 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
262 C12H8 Acenaphthylene acenaph  
263 C12H10 biphenyl biphenyl  
264 C14H10 Anthracene anth  
265 C14H10 Phenanthrene phenanthrene  
266 C18H12 Tetracene tetracene