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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 HSEh1PBE /6-31G*

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 D2 Deuterium diatomic 1ΣgD∞h
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 HD Deuterium hydride 1ΣgD∞h
8 H3+ hydrogen trimer cation 1A1'D3h
9 He Helium atom 1SKh
10 He Helium atom   
11 He+ Helium atom cation 2SKh
12 HeH Helium hydride 2ΣC∞v
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 2SKh
19 Na+ Sodium atom cation 1SKh
20 K Potassium atom 2SKh
21 Cu Copper atom 2SKh
22 LiH Lithium Hydride 1ΣC∞v
23 LiH- lithium hydride anion 2ΣC∞v
24 LiH+ lithium hydride cation 2ΣC∞v
25 NaH sodium hydride 1ΣC∞v
26 NaH- sodium hydride anion 2ΣC∞v
27 NaH+ sodium hydride cation 2ΣC∞v
28 KH Potassium hydride 1ΣC∞v
29 KH+ Potassium hydrogen cation 2ΣC∞v
30 CuH Copper monohydride 1ΣC∞v
31 Be Beryllium atom 1SKh
32 Be+ Beryllium atom cation 2SKh
33 Mg Magnesium atom 1SKh
34 Mg+ Magnesium atom cation 2SKh
35 Ca Calcium atom 1SKh
36 Zn Zinc atom 1SKh
37 BeH beryllium monohydride 2ΣC∞v
38 BeH- berylium monohydride anion 1ΣC∞v
39 BeH+ beryllium monohydride cation 1ΣC∞v
40 MgH magnesium monohydride 2ΣC∞v
41 MgH- magnesium monohydride anion 1ΣC∞v
42 MgH+ magnesium monohydride cation 1ΣC∞v
43 CaH Calcium monohydride 2ΣC∞v
44 CaH+ Calcium monohydride cation 2ΣC∞v
45 TiH Titanium monohydride 4ΦC∞v
46 ZnH Zinc monohydride 2ΣC∞v
47 ZnH+ Zinc, protonated   
48 BeH2 beryllium dihydride 1ΣgD∞h
49 BeH2+ Beryllium dihydride cation 2ΣC∞v
50 BeH2+ Beryllium dihydride cation 2ΣuD∞h
51 BeH2+ Beryllium dihydride cation   
52 MgH2 magnesium dihydride 1ΣgD∞h
53 ZnH2 Zinc hydride 1ΣgD∞h
54 B Boron atom 2PKh
55 B Boron atom 4PKh
56 B+ Boron atom cation 1SKh
57 Al Aluminum atom 2PKh
58 Al- Aluminum atom anion 3PKh
59 Al+ Aluminum atom cation 1SKh
60 Sc Scandium atom 2DKh
61 Sc+ Scandium cation 3DKh
62 Ga Gallium atom 2P 
63 Ga- Gallium atom anion 3POh
64 Ga+ Gallium atom cation 1S 
65 BH Boron monohydride 1ΣC∞v
66 BH Boron monohydride 3ΠC∞v
67 BH- boron monohydride anion 2ΠC∞v
68 BH- boron monohydride anion 4ΣC∞v
69 BH+ boron monohydride cation 2ΣC∞v
70 AlH aluminum monohydride 1ΣC∞v
71 AlH- aluminum monohydride anion 2ΠC∞v
72 AlH+ aluminum monohydride cation 2ΣC∞v
73 ScH Scandium monohydride 1ΣC∞v
74 ScH+ Scandium monohydride cation 2ΣC∞v
75 GaH Gallium monohydride 1ΣC∞v
76 GaH+ Gallium monohydride cation 2ΣC∞v
77 BH2 boron dihydride 2A1C2v
78 BH2- boron dihydride anion 3B1C2v
79 BH2- boron dihydride anion 1A1C2v
80 BH2+ Boron dihydride cation 1ΣgD∞h
81 AlH2 aluminum dihydride 2A1C2v
82 AlH2- aluminum dihydride anion 1A1C2v
83 AlH2+ aluminum dihydride cation 1ΣgD∞h
84 BH3 boron trihydride 1A1'D3h
85 BH3+ boron trihydride cation 2B2C2v
86 BH3+ boron trihydride cation  C2v
87 AlH3 aluminum trihydride 1A1'D3h
88 AlH3- aluminum trihydride anion 2A2"D3h
89 AlH3- aluminum trihydride anion  C3v
90 AlH3+ aluminum trihydride cation 2ED3h
91 ScH3 Scandium trihydride 1A1'D3h
92 ScH3 Scandium trihydride 1A1C3v
93 GaH3 Gallium trihydride 1A1'D3h
94 BH4 borohydride 2B2C2v
95 BH4- borohydride anion 1A1Td
96 AlH4- Aluminum tetrahydride anion 1A1Td
97 C Carbon atom 3P0Kh
98 C Carbon atom 3P1Kh
99 C- Carbon atom anion 2DKh
100 C+ Carbon atom cation 2PKh
101 Si Silicon atom 3PKh
102 Si Silicon atom 1SKh
103 Si- Silicon atom anion 4SKh
104 Si+ Silicon atom cation 2PKh
105 Ti Titanium atom 3FKh
106 Ge Germanium atom 3PKh
107 Ge- Germanium anion 4SKh
108 Ge+ Germanium cation 2PKh
109 CH Methylidyne 2Π1/2C∞v
110 CH- methylidyne anion 3ΣC∞v
111 CH+ Methylidyne cation 1ΣC∞v
112 SiH Silylidyne 2ΠC∞v
113 SiH- silicon monohydride anion 3ΣC∞v
114 SiH+ silicon monohydride cation 1ΣC∞v
115 GeH germylidene 2ΠC∞v
116 GeH+ Germaniun monohyrdide cation 1ΣC∞v
117 CH2 Methylene 3B1C2v
118 CH2 Methylene 3ΣGD∞h
119 CH2 Methylene 1A1C2v
120 CH2- methylene anion 2B1C2v
121 CH2+ methylene cation 2A1C2v
122 CH2+ methylene cation 2ΠD∞h
123 SiH2 silicon dihydride 1A1C2v
124 SiH2 silicon dihydride 3B1C2v
125 SiH2- silicon dihydride anion 2B1C2v
126 SiH2+ silicon dihydride cation 2A1C2v
127 GeH2 germylene 1A1C2v
128 GeH2- germylene anion 2B1C2v
129 CH3 Methyl radical 2A1D3h
130 CH3- methyl anion 1A1C3v
131 CH3+ methyl cation 1A1'D3h
132 SiH3 Silyl radical 2A1C3v
133 SiH3- Silyl anion 1A1C3v
134 SiH3+ Silyl cation 1A1'D3h
135 GeH3 Germyl radical 2A1C3v
136 GeH3+ germyl cation 1A1'D3h
137 CD4 methane-d4 1A1Td
138 CH2D2 methane-d2 1A1C2v
139 CH3D methane-d 1A1C3v
140 CH4 Methane 1A1Td
141 CH4- Methane anion 2A1Td
142 CH4- Methane anion 2A1C3v
143 CH4+ Methane cation 2B1C2v
144 CHD3 methane-d3 1A1C3v
145 SiH2D2 silane-d2   
146 SiH4 Silane 1A1Td
147 SiH4+ Silane cation 2B1C2v
148 GeH4 Germane 1A1Td
149 SiH5+ Silane, protonated   
150 N Nitrogen atom 4SKh
151 N+ Nitrogen atom cation 3PKh
152 P Phosphorus atom 4SKh
153 V Vanadium atom 4FKh
154 V+ Vanadium atom cation 5DKh
155 As Arsenic atomic 4SKh
156 As- Arsenic anion 3PKh
157 As+ Arsenic cation 3PKh
158 NH Imidogen 3Σ-C∞v
159 NH- Imidogen anion 2ΠC∞v
160 NH+ imidogen cation 2ΠC∞v
161 PH phosphorus monohydride 3Σ-C∞v
162 PH phosphorus monohydride 1ΔC∞v
163 PH- phosphorus monohydride anion 2ΠC∞v
164 PH+ phosphorus monohydride cation 2ΠC∞v
165 AsH Arsenic monohydride 3ΣC∞v
166 AsH Arsenic monohydride 1ΣC∞v
167 AsH+ Arsenic monohydride cation 2ΠC∞v
168 ND2 Amidogen-d2 2B1C2v
169 NH2 Amino radical 2B1C2v
170 NH2- amino anion 1A1C2v
171 NH2+ Amino cation 3B1C2v
172 NH2+ Amino cation 1A1C2v
173 PH2 Phosphino radical 2B1C2v
174 PH2- Phosphino anion 1A1C2v
175 PH2+ Phosphino cation 1A1C2v
176 AsH2 Arsenic dihydride 2A1C2v
177 AsH2+ Arsenic dihydride cation 1A1C2v
178 ND3 Ammonia-d3 1A1C3v
179 NH3 Ammonia 1A1C3v
180 NH3- Ammonia anion 2A1C3v
181 NH3+ ammonia cation 2A2"D3h
182 PH3 Phosphine 1A1C3v
183 PH3+ Phosphine cation 2A1C3v
184 AsH3 Arsine 1A1C3v
185 AsH3+ Arsine cation 2A1C3v
186 AsH4+ Arsonium   
187 NH4 Ammonium radical   
188 NH4+ ammonium cation 1A1Td
189 PH4 Phosphoranyl radical   
190 PH4+ phosphonium cation   
191 O Oxygen atom 3SKh
192 O+ Oxygen atom cation 4SKh
193 S Sulfur atom 3PKh
194 S Sulfur atom   
195 S- Sulfur atom anion 2PKh
196 S+ Sulfur atom cation 4SKh
197 Se Selenium atom 3PKh
198 Se- Selenium atom anion 2PKh
199 Se+ Selenium atom cation 4SKh
200 DO Hydroxyl-d 2ΠC∞v
201 OH Hydroxyl radical 2ΠC∞v
202 OH- hydroxide anion 1ΣC∞v
203 OH+ hydoxyl cation 3ΣC∞v
204 DS Mercapto-d 2ΠC∞v
205 HS Mercapto radical 2ΠC∞v
206 HS- mercapto anion 1ΣC∞v
207 HS+ sulfur monohydride cation 3ΣC∞v
208 CrH Chromium hydride 6ΣC∞v
209 CrH+ Chromium hydride cation 5ΣC∞v
210 HSe Selenium monohydride 2ΠC∞v
211 HSe- selenium monohydride anion 1ΣC∞v
212 HSe+ selenium monohydride cation 3ΣC∞v
213 D2O Deuterium oxide 1A1C2v
214 H2O Water 1A1C2v
215 H2O- water anion 2A1C2v
216 H2O- water anion 2A'Cs
217 H2O+ water cation 2B1C2v
218 HDO Water-d1 1A1C2v
219 D2S Hydrogen sulfide-d2 1A1C2v
220 H2S Hydrogen sulfide 1A1C2v
221 H2S- Hydrogen sulfide anion 2A'Cs
222 H2S+ Hydrogen sulfide cation 2B1C2v
223 H2Se Hydrogen selenide 1A1C2v
224 H2Se+ Hydrogen selenide cation 2B1C2v
225 H3O+ hydronium cation 1A1C3v
226 H3S+ Sulfonium cation 1A1C3v
227 H3Se+ Hydrogen Selenide, protonated 1A1C3v
228 F Fluorine atom 2PKh
229 F- Fluorine atom anion 1SKh
230 F+ Fluorine atom cation 3SKh
231 F+ Fluorine atom cation 1DKh
232 Cl Chlorine atom 2PKh
233 Cl- Chlorine atom anion 1SKh
234 Cl+ Chlorine atom cation 3PKh
235 Cl+ Chlorine atom cation 1DKh
236 Br Bromine atom 2PKh
237 Br- Bromine atom anion 1SKh
238 Br+ Bromine atom cation 3PKh
239 DF Hydrofluoric acid-d 1ΣC∞v
240 HF Hydrogen fluoride 1ΣC∞v
241 HF- hydrogen fluoride anion 2ΣC∞v
242 HF+ hydrogen fluoride cation 2ΠC∞v
243 DCl Hydrochloric acid-d 1ΣC∞v
244 HCl Hydrogen chloride 1ΣC∞v
245 HCl- hydrogen chloride anion 2ΣC∞v
246 HCl+ hydrogen chloride cation 2ΠC∞v
247 HBr hydrogen bromide 1ΣC∞v
248 HBr- hydrogen bromide anion 2ΣC∞v
249 HBr+ hydrogen bromide cation 2ΠC∞v
250 H2F+ dihydrogen fluoride cation 1A1C2v
251 H2Cl+ dihydrogen monochloride cation 1A1C2v
252 H2Br+ protonated hydrogen bromide 2A1C2v
253 Ne Neon atom 1SKh
254 Ne Neon atom   
255 Ne+ Neon atom cation 2PKh
256 Ar Argon atom 1SKh
257 Kr Krypton atom 1SKh
258 Kr+ Krypton cation 2PKh
259 HeLi+ Helium Lithium cation   
260 NeH neon hydrogen 2ΣC∞v
261 NeH+ neon hydrogen cation 1ΣC∞v
262 ArH+ Argon hydride cation 1ΣC∞v
263 KrH+ Protonated Krypton 1ΣC∞v
264 H2Ar H2 Ar dimer 1ΣC∞v
265 Li2 Lithium diatomic 1ΣgD∞v
266 Li2- lithium diatomic anion 2ΣuD∞h
267 Li2+ lithium diatomic cation 2ΣgD∞h
268 NaLi lithium sodium 1ΣC∞v
269 NaLi- lithium sodium anion 2ΣC∞v
270 NaLi+ lithium sodium cation 2ΣC∞v
271 LiK Lithium Potassium 1ΣC∞v
272 Na2 Sodium diatomic 1ΣgD∞h
273 Na2- sodium diatomic anion 2ΣuD∞h
274 Na2+ sodium diatomic cation 2ΣgD∞h
275 NaK Sodium Potassium 1ΣC∞v
276 NaK+ Sodium Potassium diatomic cation 1
277 K2 Potassium diatomic 1ΣgD∞h
278 Cu2 Copper diatomic 1ΣgD∞h
279 LiBe Lithium Beryllium 2ΣC∞v
280 LiMg Lithium magnesium 2ΣC∞v
281 NaBe Sodium Beryllium 2ΣC∞v
282 NaMg Sodium Magnesium 2ΣC∞v
283 Be2 Beryllium diatomic 1ΣgD∞h
284 Be2 Beryllium diatomic 3ΠgD∞h
285 Be2- Beryllium diatomic anion 2ΠuD∞h
286 Be2+ Beryllium diatomic cation 2ΣuD∞h
287 BeMg Beryllium Magnesium 1ΣC∞v
288 Mg2 Magnesium diatomic 1ΣgD∞h
289 Mg2- magnesium diatomic anion 2ΠUD∞h
290 Mg2+ magnesium diatomic cation 2ΣuD∞h
291 Ca2 Calcium diatomic 1ΣGD∞h
292 LiB Lithium boride 3ΠC∞v
293 LiAl Lithium Aluminum   
294 NaAl Sodium aluminum 1ΣC∞v
295 BeB Beryllium monoboride 2ΠC∞v
296 B2 Boron diatomic 3ΣgD∞h
297 B2 Boron diatomic 1ΣgD∞h
298 B2 Boron diatomic 5ΣuD∞h
299 B2- Boron diatomic anion 4ΣgD∞h
300 B2+ Boron diatomic cation 2ΠD∞h
301 BAl Boron Aluminum 3ΣC∞v
302 Al2 Aluminum diatomic 3ΣgD∞h
303 Al2- aluminum diatomic anion 4ΣgD∞h
304 Al2+ aluminum diatomic cation 2ΣgD∞h
305 BGa Boron Gallium 3ΣC∞v
306 AlGa Aluminum Gallium 3ΣC∞v
307 AlGa Aluminum Gallium 1ΣC∞v
308 Ga2 Gallium diatomic 3Piu 
309 HBBH Diborane(2) 3ΣGD∞h
310 LiBH4 Lithium borohydride 1A1C3v
311 B2H4 Diborane(4) D2d 1A1D2d
312 HBHHBH Diborane(4) C2V 1A1C2v
313 B2H6 Diborane 1AgD2h
314 B2H6+ Diborane cation   
315 Al2H6 dialane 1AGD2h
316 Ga2H6 digallane 1AGD2h
317 LiC Lithium Carbide 4ΣC∞v
318 BeC Beryllium Carbide 3Σ-C∞v
319 BeC Beryllium Carbide   
320 CaC Calcium monocarbide   
321 BC boron monocarbide 4Σ-C∞v
322 BC boron monocarbide 2ΠC∞v
323 BC- boron monocarbide anion 3ΠuC∞v
324 BC- boron monocarbide anion 1Σg+C∞v
325 BC+ boron monocarbide cation 3ΣC∞v
326 BC+ boron monocarbide cation 1ΣC∞v
327 AlC Aluminum carbide 4ΣC∞v
328 BSi Boron silicide 4ΣC∞v
329 BSi Boron silicide 2ΣC∞v
330 C2 Carbon diatomic 1Σg+D∞h
331 C2 Carbon diatomic 3Σg- 
332 C2- carbon diatomic anion 2ΣgD∞h
333 C2+ carbon diatomic cation 4ΣgD∞h
334 C2+ carbon diatomic cation 2ΠD∞h
335 SiC silicon monocarbide 3ΣC∞v
336 SiC silicon monocarbide 1ΣC∞v
337 SiC- silicon monocarbide anion 2ΣgC∞v
338 SiC+ silicon monocarbide cation 2ΠC∞v
339 Si2 Silicon diatomic 3ΣgD∞h
340 Si2 Silicon diatomic 1ΣgD∞h
341 Si2- silcon diatomic anion 2ΣgD∞h
342 GeC Germanium monocarbide 1ΣC∞v
343 GeC Germanium monocarbide   
344 SiGe Silicon Germanium   
345 Ge2 Germanium diatomic 3ΣgD∞h
346 Ge2 Germanium diatomic 1ΣGD∞h
347 C2H Ethynyl radical 2ΣC∞v
348 C2H- Ethynyl anion 1ΣC∞v
349 C2H+ Ethynyl cation 3ΠC∞v
350 ZnCH2 Zinc methylene 3B1C2v
351 ZnCH2 Zinc methylene 1A1C2v
352 ZnCH2 Zinc methylene 1A'Cs
353 C2H2 Acetylene 1ΣgD∞h
354 C2H2+ acetylene cation 2ΠuD∞h
355 C2H2+ acetylene cation   
356 CCH2 vinylidene 3B2C2v
357 H2CC- vinylidene anion   
358 HCCH- acetylene anion   
359 HCCH- acetylene anion   
360 Si2H2 disilyne   
361 Si2H2 disilyne   
362 Si2H2 disilyne   
363 Si2H2 disilyne   
364 CH3Li methyl lithium 1A1C3v
365 ZnCH3 Zinc monomethyl 2A1C3v
366 CH2BH methyleneborane 1A1C2v
367 C2H3 vinyl 2A'Cs
368 C2H3- vinyl anion 1A'Cs
369 C2H3+ vinyl cation 1A1C2V bridging H
370 C2H3+ vinyl cation 1A1C2V HCCH2
371 C2H4 Ethylene 1AgD2h
372 C2H4- Ethylene anion 2B2gD2h
373 C2H4- Ethylene anion 2AgC2h
374 C2H4+ Ethylene cation 2B3uD2h
375 C2H4+ Ethylene cation 2B3D2
376 CH3CH methylmethylene 3A"Cs
377 CH2SiH2 silaethylene 1A1C2v
378 Si2H4 Disilene   
379 Si2H4 Disilene   
380 Si2H4 Disilene   
381 CH3BH2 methylborane 1A'Cs
382 C2H5 Ethyl radical 2A'Cs
383 C2H5- Ethyl anion 1A'Cs
384 C2H5+ Ethyl cation 1A1C2v
385 C2H6 Ethane 1A1gD3d
386 C2H6 Ethane 1A1'D3h
387 C2H6+ ethane cation 2BgC2h
388 C2H6+ ethane cation 2AgCi
389 CH3SiH3 methyl silane 1A1C3
390 Si2H6 disilane 1EuD3d
391 GeH3CH3 methyl germane 1A1C3v
392 C2H7+ Ethane, protonated 1AC2
393 LiN Lithium Nitride 3ΣC∞v
394 LiP Lithium monophosphide   
395 LiP Lithium monophosphide   
396 BeN Beryllium mononitride 4ΣC∞v
397 BeN Beryllium mononitride 2ΠC∞v
398 BeN- Beryllium mononitride anion 1ΣC∞v
399 BeN+ Beryllium mononitride cation 3ΣC∞v
400 BeN+ Beryllium mononitride cation 1ΣC∞v
401 MgN Magnesium Nitride   
402 MgN Magnesium Nitride   
403 BN- boron nitride anion 2ΣC∞v
404 AlN- aluminum mononitride anion 2ΣC∞v
405 AlN+ aluminum mononitride cation 2ΠC∞v
406 BP Boron monophosphide 3ΠC∞v
407 BP Boron monophosphide 1ΣC∞v
408 AlP Aluminum monophosphide 3ΣC∞v
409 AlP Aluminum monophosphide 3ΠC∞v
410 AlP Aluminum monophosphide 1ΣC∞v
411 GaN Gallium mononitride 3ΠC∞v
412 GaN Gallium mononitride 1ΣC∞v
413 GaP Gallium monophosphide 3ΣC∞v
414 GaP Gallium monophosphide 1ΣC∞v
415 GaAs Gallium arsenide 3Π 
416 GaAs Gallium arsenide 1Σ 
417 BN boron nitride 3ΠC∞v
418 BN boron nitride 1ΣC∞v
419 BN+ boron nitride cation 2ΠC∞v
420 AlN Aluminum nitride 3ΠiC∞v
421 CN Cyano radical 2ΣC∞v
422 CN- cyanide anion 1ΣC∞v
423 CN+ Cyano cation 1ΣC∞v
424 CP Carbon monophosphide 2ΣC∞v
425 CP- carbon monophosphide anion 1ΣC∞v
426 CP+ carbon monophosphide cation 3ΣC∞v
427 SiN Silicon nitride 2ΣC∞v
428 SiN- silicon mononitride anion 1ΣC∞v
429 SiN+ silicon mononitride cation 3ΠC∞v
430 SiP Silicon monophosphide 2ΠC∞v
431 SiP- Silicon monophosphide anion 1ΣC∞v
432 SiP+ Silicon monophosphide cation 3ΣC∞v
433 SiP+ Silicon monophosphide cation 1ΣC∞v
434 N2 Nitrogen diatomic 1ΣgD∞h
435 N2 Nitrogen diatomic   
436 N2- nitrogen diatomic anion 2ΠgD∞h
437 N2+ diatomic nitrogen cation 2ΣgD∞h
438 PN Phosphorus mononitride 1ΣC∞v
439 PN- phosphorus nitride anion 2ΠC∞v
440 PN+ phosphorus nitride cation 2ΠC∞v
441 P2 Phosphorus diatomic 1ΣgD∞h
442 P2- phosphorus diatomic anion 2ΠgD∞h
443 AsN Arsenic mononitride 1ΣC∞v
444 AsP Arsenic monophosphide 1ΣC∞v
445 HNB hydrogen nitrogen boron 2ΣC∞v
446 HNC hydrogen isocyanide 1ΣC∞v
447 HCN Hydrogen cyanide 1ΣC∞v
448 HCN+ hydrogen cyanide cation 2ΠC∞v
449 HNC+ hydrogen isocyanide cation   
450 HCP Phosphaethyne 1ΣC∞v
451 HCP+ Phosphaethyne cation   
452 NNH Dinitrogen monohydride 2A'Cs
453 NNH+ Dinitrogen monohydride cation 1ΣC∞v
454 HPO Hydrogen phosphorus oxide 1A'Cs
455 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
456 LiNH2 lithium amide   
457 HBNH Boranimine 1ΣC∞v
458 CNH2 Aminomethylidyne radical 2B2C2v
459 H2CN Dihydrogen cyanide radical 2B2C2v
460 HCNH methyleneazane 2A'CS cis
461 HCNH methyleneazane 2A'CS trans
462 H2NN Isodiazene   
463 N2H2 (E)-diazene 1AgC2h
464 N2H2 (Z)-Diazene 1A1C2v
465 N2H2+ trans-diazene cation 2AGC2h
466 CH2NH Methanimine 1A'Cs
467 CH2NH+ Methanimine cation   
468 CHNH2 aminomethylene   
469 CHNH2+ Aminocarbene cation   
470 CH2PH Phosphaethene 1A'Cs
471 BH2NH2 Boranamine   
472 CH2NH2+ methyleneamine cation 1A1C2v
473 N2H4 Hydrazine 1AC2
474 N2H4+ hydrazine cation 2AGC2h
475 P2H4 Diphosphine 1AC2
476 CH3NH2 methyl amine 1A'Cs
477 CH3NH2+ methyl amine cation 2A'Cs
478 CH3PH2 Methyl phosphine 1A'Cs
479 SiH3NH2 Silane, amino   
480 N2H5+ protonated hydrazine 1A'Cs
481 BH3PH3 borane phosphine   
482 BH3NH3 borane ammonia 1A1C3v
483 CH3NH3 methyl ammonium radical 2A1C3v
484 CH3PH3+ methyl phosphine, protonated 1A1C3v
485 NH3NH3 Ammonia Dimer 1AgC2h
486 NH3NH3 Ammonia Dimer 1A'Cs
487 N2H7+ ammonia ammonium dimer   
488 LiO lithium oxide 2ΣC∞v
489 LiO- lithium oxide anion 1ΣC∞v
490 LiO+ lithium oxide cation 3ΣC∞v
491 LiO+ lithium oxide cation 1ΣC∞v
492 LiS Lithium monosulfide 2ΠC∞v
493 LiS+ Lithium sulfide cation 3ΣC∞v
494 NaO sodium monoxide 2ΣC∞v
495 NaO- sodium oxide anion 1ΣC∞v
496 NaO+ sodium oxide cation 3ΣC∞v
497 KO Potassium monoxide 2ΣC∞v
498 KO+ Potassium monoxide cation 3ΣC∞v
499 NaS Sodium sulfide 2ΠC∞v
500 CuO Copper Monoxide 2ΠC∞v
501 LiSe Lithium monoselenide   
502 BeO beryllium oxide 1ΣC∞v
503 BeO- Beryllium monoxide anion 2ΣC∞v
504 BeO+ Beryllium monoxide cation 2ΠC∞v
505 BeS beryllium sulfide 1ΣC∞v
506 MgO magnesium oxide 1Σ+C∞v
507 MgO- magnesium oxide anion 2ΣC∞v
508 MgO+ magnesium oxide cation 2ΠC∞v
509 CaO Calcium monoxide 1ΣC∞v
510 MgS magnesium sulfide 1ΣC∞v
511 MgS- magnesium sulfide anion 2ΣC∞v
512 MgS+ magnesium sulfide cation 2ΠC∞v
513 CaS Calcium sulfide 1ΣC∞v
514 ZnO zinc monoxide 1ΣC∞v
515 BeS- Beryllium monosulfide anion 2ΣC∞v
516 BeS+ Beryllium monosulfide cation 2ΠC∞v
517 BO boron monoxide 2ΣC∞v
518 BO- boron monoxide anion 1ΣC∞v
519 AlO Aluminum monoxide 2ΣC∞v
520 AlO- Aluminum monoxide anion 1ΣC∞v
521 AlO+ aluminum monoxide cation 1ΣC∞v
522 BS boron sulfide 2ΣC∞v
523 BS- boron monosulfide anion 1ΣC∞v
524 BS+ boron monosulfide cation 1ΣC∞v
525 AlS Aluminum sulfide 2ΣC∞v
526 AlS- aluminum monosulfide anion 1ΣC∞v
527 AlS+ aluminum monosulfide cation 1ΣC∞v
528 ScO Scandium monoxide 2ΣC∞v
529 GaO Gallium monoxide 2ΣC∞v
530 GaS Gallium monosulfide   
531 BO+ boron monoxide cation 1ΣC∞v
532 CO Carbon monoxide 1ΣC∞v
533 CO Carbon monoxide 3ΠC∞v
534 CO- carbon monoxide anion 2ΠC∞v
535 CO+ carbon monoxide cation 2ΣC∞v
536 CS carbon monosulfide 1ΣC∞v
537 CS- carbon monosulfide anion 2ΠC∞v
538 CS+ carbon monosulfide cation 2ΣC∞v
539 SiO Silicon monoxide 1ΣC∞v
540 SiO- silicon monoxide anion 2ΠC∞v
541 SiO+ silicon monoxide cation 2ΣC∞v
542 SiS silicon monosulfide 1ΣC∞v
543 SiS- silicon monosulfide anion 2ΠC∞v
544 SiS+ silicon monosulfide cation 2ΣC∞v
545 TiO Titanium monoxide 3ΔC∞v
546 CSe Carbon monoselenide 1ΣC∞v
547 CSe- Carbon monoselenide anion 2ΠC∞v
548 CSe+ Carbon monoselenide cation 2ΣC∞v
549 GeO Germanium monoxide 1ΣC∞v
550 GeO+ Germanium monoxide cation 2ΣC∞v
551 GeS Germanium monosulfide 1ΣC∞v
552 SiSe Silicon Monoselenide   
553 SiSe+ Silicon Monoselenide cation   
554 GeSe Germanium monoselenide   
555 NO Nitric oxide 2ΠC∞v
556 NO- nitric oxide anion 3ΣC∞v
557 NO- nitric oxide anion 1ΔC∞v
558 NO+ nitric oxide cation 1ΣC∞v
559 NS Mononitrogen monosulfide 2ΠC∞v
560 NS- nitrogen sulfide anion 3ΣC∞v
561 NS- nitrogen sulfide anion 1ΣC∞v
562 NS+ nitrogen sulfide cation 1ΣC∞v
563 PO Phosphorus monoxide 2ΠC∞v
564 PO- phosphorus monoxide anion 3ΣC∞v
565 PO+ phosphorus monoxide cation 1ΣC∞v
566 PS phosphorus sulfide 2ΣC∞v
567 PS- phosphorus monosulfide anion 3ΣC∞v
568 PS+ phosphorus monosulfide cation 1ΣC∞v
569 VO Vanadium monoxide 4Σ- 
570 NSe Nitrogen monoselenide 2ΠC∞v
571 AsS Arsenic monosulfide 2ΠC∞v
572 PSe Phosphorus monoselenide 2ΠC∞v
573 AsSe Arsenic monoselenide 2ΠC∞v
574 O2 Oxygen diatomic 3ΣgD∞h
575 O2 Oxygen diatomic 1ΔgD∞h
576 O2- oxygen diatomic anion 2ΠD∞h
577 O2-- dioxygen dianion   
578 O2+ diatomic oxygen cation 2ΠgD∞h
579 SO Sulfur monoxide 3ΣC∞v
580 SO Sulfur monoxide 1ΣC∞v
581 SO- sulfur monoxide anion 2ΠC∞v
582 SO+ sulfur monoxide cation 2ΠC∞v
583 S2 Sulfur diatomic 3ΣgD∞h
584 S2- sulfur diatomic anion 2ΠD∞h
585 S2+ sulfur diatomic cation 2ΠD∞h
586 SeO Selenium monoxide 3ΣC∞v
587 SeO- selenium monoxide anion 2ΠC∞v
588 SeO+ selenium monoxide cation 2ΠC∞v
589 SeS Selenium monosulfide 3ΣC∞v
590 SeS- selenium monosulfide anion 2ΠC∞v
591 SeS+ selenium monosulfide cation 2ΠC∞v
592 Se2 Selenium diatomic 3ΣgD∞h
593 Se2- selenium diatomic anion 2ΠD∞h
594 Se2+ selenium diatomic cation 2ΠgD∞h
595 LiOH lithium hydroxide 1ΣC∞v
596 NaOH sodium hydroxide 1ΣC∞v
597 KOH Potassium hydroxide 1ΣC∞v
598 BeOH beryllium monohydroxide 2A'Cs
599 BeOH beryllium monohydroxide 2ΣC∞v
600 MgOH magnesium hydroxide 2A'Cs
601 CaOH Calcium monohydroxide 2Σ+C∞v
602 HBO Boron hydride oxide 1ΣC∞v
603 HBS hydrogen boron sulfide 1ΣC∞v
604 COH Hydroxymethylidyne   
605 COH+ Carbon Monoxide, protonated 1ΣC∞v
606 HCO Formyl radical 2A'Cs
607 HCO- formyl anion 1A'Cs
608 HCO+ Formyl cation 1ΣC∞v
609 HCS Thioformyl radical 2A'Cs
610 HNO Nitrosyl hydride 1A'Cs
611 HNO- Nitrosyl hydride anion 2A"Cs
612 HNO+ Nitrosyl hydride cation 2A'Cs
613 NOH Hydroxyimidogen 3A"Cs
614 NOH+ O-protonated nitric oxide 2A'Cs
615 HNS- Sulfur imide anion 2ACs
616 HO2 Hydroperoxy radical 2A"Cs
617 HO2- Hydroperoxy anion 1A'Cs
618 HO2+ Hydroperoxy cation 3A"Cs
619 HSO+ Sulfur Monoxide, S-protonated   
620 SOH Sulfur Hydroxide   
621 SOH+ Sulfur Monoxide, protonated   
622 HS2 Thiosulfeno radical 2A"Cs
623 H2CO Formaldehyde 1A1C2v
624 H2CO- formaldehyde anion 2A'Cs
625 H2CO- formaldehyde anion   
626 H2CO+ formaldehyde cation 2B2C2v
627 HOCH hydroxycarbene 1A'CS trans
628 HOCH hydroxycarbene 1A'CS cis
629 H2CS Thioformaldehyde 1A1C2v
630 H2CS- thioformaldehyde anion   
631 H2CS- thioformaldehyde anion   
632 H2CS+ thioformaldehyde cation 2B2C2v
633 H2CSe Selenoformaldehyde   
634 H2NO nitroxide 2B1C2v
635 H2NO nitroxide 2A'Cs
636 H2O2 Hydrogen peroxide 1AC2
637 H2O2 Hydrogen peroxide 1AgC2h
638 H2O2+ Hydrogen peroxide cation 2A1C2v
639 H2OO water oxide   
640 HOSH hydrogen thioperoxide   
641 H2S2 Disulfane 1AC2
642 H2S2+ hydrogen disulfide cation 2BgC2h
643 H2Se2 hydrogen diselenide   
644 CH2OH Hydroxymethyl radical 2AC1
645 CH2OH+ hydroxymethyl cation 1A'Cs
646 CH3O Methoxy radical 2A'C1
647 CH3O- methoxy anion 1A1C3v
648 CH3O+ Methoxy cation 3A1C3v
649 CH3S thiomethoxy 2A'C3v
650 H2CSH+ Thioformaldehyde, protonated 1A'Cs
651 NH2OH hydroxylamine 1A'Cs
652 NH2OH+ Hydroxylamine cation   
653 NH3O Ammonia Oxide 1A1C3v
654 H2POH Phosphinous acid 1A1'CS trans
655 H2POH Phosphinous acid 1A1'CS cis
656 H3PO Phosphine oxide 1A1C3v
657 NH2SH Thiohydroxylamine   
658 NH2SH Thiohydroxylamine   
659 NH3S sulfidoazane   
660 H3O2+ hydrogen peroxide, protonated 1A'Cs
661 CH3OH Methyl alcohol 1A'Cs
662 CH3OH- Methyl alcohol anion 2A'Cs
663 CH3OH- Methyl alcohol anion 2A'CS eclipsed
664 CH3OH+ Methyl alcohol cation 2A"Cs
665 CH3OH+ Methyl alcohol cation 2AC1
666 CH3SH Methanethiol 1A'Cs
667 CH3SH+ Methanethiol cation 2A"Cs
668 SiH3OH silanol   
669 CH3SeH Methane selenol 1A'Cs
670 NH2OH2+ protonated hydroxylamine   
671 NH3OH+ N-protonated hydroxylamine   
672 H2OH2O water dimer 1A'Cs
673 CH3OH2+ Methanol, protonated 1A'Cs
674 CH3SH2+ protonated methylsulfide 1A'Cs
675 H2ONH3 Water Ammonia Dimer 1A'C1
676 H5O2+ Dihydroxonium ion 1AC2
677 LiF lithium fluoride 1ΣC∞v
678 LiCl lithium chloride 1ΣC∞v
679 LiCl- lithium chloride anion 2ΣC∞v
680 LiCl+ lithium chloride cation 2ΠC∞v
681 NaF sodium fluoride 1ΣC∞v
682 NaF- sodium fluoride anion 2ΣC∞v
683 NaF+ sodium fluoride cation 2ΣC∞v
684 KF Potassium Fluoride 1ΣC∞v
685 NaCl Sodium Chloride 1ΣC∞v
686 NaCl- sodium chloride anion 2ΣC∞v
687 NaCl+ sodium chloride cation 2ΠC∞v
688 KCl Potassium Chloride 1ΣC∞v
689 CuF Copper monofluoride 1ΣC∞v
690 LiBr Lithium Bromide 1ΣC∞v
691 LiBr- lithium bromide anion 2ΣC∞v
692 LiBr+ lithium bromide cation 2ΠC∞v
693 CuCl Copper monochloride 1ΣC∞v
694 NaBr Sodium Bromide 1ΣC∞v
695 NaBr- sodium bromide anion 2ΣC∞v
696 NaBr+ sodium bromide cation 2ΠC∞v
697 KBr Potassium Bromide 1ΣC∞v
698 LiF- lithium fluoride anion 2ΣC∞v
699 LiF+ lithium fluoride cation 2ΠC∞v
700 BeF Beryllium monofluoride 2ΣC∞v
701 BeF- Beryllium monofluoride anion 1ΣC∞v
702 BeF+ Beryllium monofluoride cation 1ΣC∞v
703 BeCl beryllium monochloride 2ΣC∞v
704 MgF Magnesium monofluoride 2ΣC∞v
705 MgF- magnesium fluoride anion 1ΣC∞v
706 MgF+ magnesium fluoride cation 1ΣC∞v
707 CaF Calcium monofluoride 2ΣC∞v
708 MgCl magnesium monochloride 2ΣC∞v
709 MgCl- magnesium monochloride anion 1ΣC∞v
710 MgCl+ magnesium monochloride cation 1ΣC∞v
711 CaCl calcium monochloride 2ΣC∞v
712 TiCl Titanium Monochloride 4ΣC∞v
713 ZnF Zinc monofluoride 2ΣC∞v
714 ZnCl Zinc monochloride 2ΣC∞v
715 CaBr Calcium monobromide   
716 BeCl- beryllium monochloride anion 1ΣC∞v
717 BeCl+ beryllium monochloride cation 1ΣC∞v
718 BF Boron monofluoride 1ΣC∞v
719 BF- Boron monofluoride anion 2ΠC∞v
720 BF+ Boron monofluoride cation 2ΣC∞v
721 AlF Aluminum monofluoride 1Σ+C∞v
722 AlF- Aluminum monofluoride anion 2ΠC∞v
723 AlF+ Aluminum monofluoride cation 2ΣC∞v
724 BCl boron monochloride 1ΣC∞v
725 BCl- boron monochloride anion 2ΠC∞v
726 BCl+ boron monochloride cation 2ΣC∞v
727 AlCl Aluminum monochloride 1ΣC∞v
728 AlCl- aluminum monochloride anion 2ΠC∞v
729 AlCl+ aluminum monochloride cation 2ΣC∞v
730 ScF Scandium monofluoride 1ΣC∞v
731 BBr Boron monobromide 1ΣC∞v
732 GaF Gallium monofluoride 1ΣC∞v
733 GaF+ Gallium monofluoride cation 2ΣC∞v
734 AlBr Aluminum monobromide   
735 GaCl Gallium monochloride 1ΣGC∞v
736 GaCl+ Gallium monochloride cation 2ΣC∞v
737 GaBr Gallium monobromide   
738 CF Fluoromethylidyne 2ΠC∞v
739 CF- carbon monofluoride anion 3ΣC∞v
740 CF+ carbon monofluoride cation 1ΣC∞v
741 CCl carbon monochloride 2ΠC∞v
742 CCl- carbon monochloride anion 3ΣC∞v
743 CCl+ carbon monochloride cation 1ΣC∞v
744 SiF silicon monofluoride 2ΠC∞v
745 SiF- silicon monofluoride anion 3ΣC∞v
746 SiF+ silicon monofluoride cation 1ΣC∞v
747 SiCl Clorosilylidyne 2ΠC∞v
748 SiCl- silicon monochloride anion 3ΣC∞v
749 SiCl+ silicon monochloride cation 1ΣC∞v
750 CBr Carbon monobromide 2ΠC∞v
751 GeF Germanium monofluoride 2ΠC∞v
752 GeF+ Germanium monofluoride cation 1ΣC∞v
753 GeCl Germanium monochloride 2ΠC∞v
754 GeCl+ Germanium monochloride cation   
755 SiBr Silicon monobromide 2ΠC∞v
756 SiBr+ Silicon monobromide cation   
757 NF nitrogen fluoride 3ΣC∞v
758 NF- nitrogen monofluorine anion 2ΠC∞v
759 NF+ nitrogen monofluoirde cation 2ΠC∞v
760 NCl nitrogen monochloride 3ΣC∞v
761 NCl- nitrogen monochloride anion 2ΠC∞v
762 NCl+ nitrogen monochloride cation 2ΠC∞v
763 PF phosphorus monofluoride 3ΣC∞v
764 PF- phosphorus monofluoride anion 2ΠC∞v
765 PF+ phosphorus monofluoride cation 2ΠC∞v
766 PCl phosphorus chloride 3ΣC∞v
767 PCl- phosphorus monochloride anion 2ΠC∞v
768 PCl+ phosphorus monochloride cation 2ΠC∞v
769 AsF Arsenic monofluoride 3ΣC∞v
770 AsF Arsenic monofluoride 1ΔC∞v
771 NBr nitrogen monobromide 3Σ-C∞v
772 AsCl Arsenic monochloride 3ΣC∞v
773 PBr Phosphorus monobromide   
774 FO Oxygen monofluoride 2ΠC∞v
775 FO- flourine oxide anion 1ΣC∞v
776 FO+ fluorine monoxide cation 3ΣC∞v
777 ClO Monochlorine monoxide 2ΠC∞v
778 ClO- chlorine monoxide anion 1ΣC∞v
779 ClO+ chlorine monoxide cation 3ΣC∞v
780 SF Monosulfur monofluoride 2ΠC∞v
781 SF- sulfur monofluoride anion 1ΣC∞v
782 SF+ sulfur monofluoride cation 3ΣC∞v
783 SCl sulfur monochloride 2ΠC∞v
784 SCl- sulfur monochloride anion 1ΣC∞v
785 SCl+ sulfur monochloride cation 3ΣgC∞v
786 BrO Bromine monoxide 2ΠC∞v
787 BrO- Bromine monoxide anion 1ΣC∞v
788 BrO+ Bromine monoxide cation   
789 SeF Selenium monofluoride 2ΠC∞v
790 SBr Sulfur monobromide radical   
791 SBr+ Sulfur monobromide cation   
792 SeCl Selenium monochloride 2ΠC∞v
793 SeBr Selenium monobromide   
794 BrCl Bromine monochloride 1ΣC∞v
795 F2 Fluorine diatomic 1ΣgD∞h
796 F2- flourine diatomic anion 2ΣuD∞h
797 F2+ flourine diatomic cation 2ΠgD∞h
798 ClF Chlorine monofluoride 1Σ+C∞v
799 ClF- clorine monofluoride anion 2ΣC∞v
800 ClF+ clorine monofluoride cation 2ΠC∞v
801 Cl2 Chlorine diatomic 1ΣgD∞h
802 Cl2- chlorine diatomic anion 2ΣuD∞h
803 Cl2+ chlorine diatomic cation 2ΠgD∞h
804 BrF Bromine monofluoride 1ΣC∞v
805 BrF- bromine fluoride anion 2ΣC∞v
806 BrF+ bromine fluoride cation 2ΠC∞v
807 BrCl- bromine chloride anion 2ΣC∞v
808 BrCl+ bromine chloride cation 2ΠC∞v
809 Br2 Bromine diatomic 1ΣgD∞h
810 Br2- bromine diatomic anion 2ΣuD∞h
811 Br2+ bromine diatomic cation 2ΠgD∞h
812 HCF Fluoromethylene 1A'Cs
813 HCF Fluoromethylene 3A"Cs
814 HCCl Chloromethylene 1A'Cs
815 HCCl Chloromethylene 3A"Cs
816 HSiF fluorosilylene   
817 HSiCl Chlorosilylene   
818 HSiBr monobromosilylene   
819 CHBr bromomethylene 1A'Cs
820 CHBr bromomethylene 3A"Cs
821 HOF Hypofluorous acid 1A'Cs
822 DOCl Hypochlorous acid-d 1A'Cs
823 HOCl hypochlorous acid 1A'Cs
824 HOCl+ hypochlorous acid cation   
825 HOBr Hypobromous acid 1A'Cs
826 HOBr+ Hypobromous acid cation 2A"Cs
827 F2H+ Fluorine, protonated 1A'Cs
828 FHF- Hydrogen difluoride anion 1ΣgD∞h
829 ClFH+ Chlorine fluoride, F-protonated   
830 FClH+ Chlorine fluoride, Cl-protonated   
831 Cl2H+ Chlorine, protonated 1A'Cs
832 CH2Br bromomethyl radical 2A'Cs
833 CH2Br bromomethyl radical   
834 CH2F fluoromethyl radical 2ACs
835 CH2F+ fluoromethyl cation   
836 CH2Cl+ chloromethyl cation   
837 CH2Cl chloromethyl radical 2A'Cs
838 CH2Cl chloromethyl radical 2B1C2v
839 NH2F monofluoroamine 1A'Cs
840 NH2Cl chloramine 1A'Cs
841 CH3F+ methyl fluoride cation   
842 CD3F methylfluoride-d3 1A1C3v
843 CH3F Methyl fluoride 1A1C3v
844 CD3Cl methyl chloride d3 1A1C3v
845 CH3Cl Methyl chloride 1A1C3v
846 CH3Cl+ Methyl chloride cation   
847 SiH3F monofluorosilane 1A1C3v
848 SiH3Cl chlorosilane 1A1C1
849 CH3Br methyl bromide 1A1C3v
850 GeH3F monofluorogermane   
851 GeH3Cl monochlorogermane   
852 SiH3Br bromosilane 1A1C3v
853 NH3Cl+ protonated monochloroammonia   
854 CH3ClH+ methyl chloride, protonated   
855 NH4Cl Ammonium chloride   
856 LiNe+ Lithium Neon cation   
857 Ne2 Neon diatomic 1ΣgD∞h
858 Ne2+ Neon diatomic cation 2ΣuD∞h
859 Ar2 Argon diatomic 1SgD∞h
860 Ar2+ Argon diatomic cation 2ΣuD∞h
861 Li3 Lithium trimer 2B2C2v
862 Li3+ Lithium trimer cation 1A1'D3h
863 C3 carbon trimer 1ΣgD∞h
864 C3 carbon trimer 1A1C2v
865 C3+ carbon trimer cation 2ΣuD∞h
866 SiC2 Silicon dicarbide   
867 C3H3 cyclopropenyl radical 2A'Cs
868 C3H3 Propargyl radical 2B1Cs
869 C3H3+ Propargyl cation 1A1C2v
870 C3H4 cyclopropene 1A1C2v
871 CH2CCH2 allene 1A1D2d
872 CH3CCH propyne 1A'C3v
873 C3H5 Allyl radical 2A2C2v
874 C3H5 Allyl radical 2A"Cs
875 C3H5+ Allyl cation 1A1C2v
876 CH3CHCH 1-propenyl radical 2A'Cs
877 Zn(CH3)2 dimethyl zinc 1A1'D3h
878 C3H6 Cyclopropane 1A1'D3h
879 CH2CHCH3 Propene 1A'Cs
880 C3H7 n-Propyl radical 2A"C1
881 C3H7+ cyclopropane, protonated   
882 CH3CHCH3 Isopropyl radical 2AC2
883 CH3CHCH3+ Isopropyl cation 1AC2
884 C3H8 Propane 1A1C2v
885 SiH2(CH3)2 dimethylsilane 1A1C2v
886 Si3H8 trisilane   
887 LiCN lithium cyanide 1ΣC*V LiCN
888 LiCN lithium cyanide 1A'Cs
889 LiCN lithium cyanide 1ΣC*V LiNC
890 NaCN Sodium Cyanide 1ΣC∞v
891 NaCN Sodium Cyanide 1ACs
892 NaCN Sodium Cyanide 1ΣC∞v
893 KCN Potassium cyanide 1ΣC∞v
894 KCN Potassium cyanide 1ΣC∞v
895 KCN Potassium cyanide 1A'Cs
896 ZnCN Zinc monocyanide 2ΣC∞v
897 ZnNC Zinc isocyanide 2ΣC∞v
898 AlCN Aluminum monocyanide   
899 AlNC Aluminum isocyanide   
900 CN2 3H-Diazirin-3-ylidene 1A1C2v
901 CNN Diazocarbene   
902 NCN Cyanoimidogen 3ΣgD∞h
903 NCN Cyanoimidogen 1ΣgD∞h
904 N3 azide radical 2ΠgD∞h
905 N3- azide anion 1ΣGD∞h
906 N3+ azide cation 3ΣgD∞h
907 N3+ azide cation 3ΣC∞v
908 HCCN cyanomethylene 3A"Cs
909 HCCN cyanomethylene 3ΣC∞v
910 HCCN cyanomethylene   
911 HN3 hydrogen azide 1A'Cs
912 HN3+ Hydrazoic acid cation   
913 HNCNH diiminomethane 1AC2
914 CH2N2 diazirine 1A1C2v
915 CH2NN diazomethane 1A1C2v
916 NH2CN cyanamide 1A'Cs
917 NH2CN cyanamide 1A1C2v
918 HNNNH+ 1,2-Triazadienium   
919 NH2NN+ hydrazoic acid, protonated   
920 CH3CN Acetonitrile 1A1C3v
921 CH3CN- acetonitrile anion 2EC3v
922 CH3CN- acetonitrile anion 2A'Cs
923 CH3CN+ Acetonitrile cation 2EC3v
924 CH3CN+ Acetonitrile cation 2A"Cs
925 CH3NC methyl isocyanide 1A1C3v
926 CHNCH2 2H-Azirine   
927 CHNHCH 1H-Azirine   
928 H2CCNH Ethenimine   
929 H2CNCH methyleneaminomethylene   
930 HCCNH2 Ethynamine   
931 HCNCH2+ 2H-Azirine cation   
932 HNCNH2+ diiminomethane, protonated 1A'Cs
933 NCNH3+ Cyanamide, protonated 1A1C3v
934 NH2CNH+ cyanamide, cn protonated   
935 NH3CN+ cyanamide, amine protonated   
936 CH2CHNH vinylazine 2A"CS cis
937 CH2CHNH vinylazine 2A"CS trans
938 CH3CHN methylmethaniminyl radical 2A'Cs
939 NHCHNH2 aminomethanimine 1AC1
940 C2H5N Aziridine 1A'C1
941 CH2CHNH2 aminoethene 1AC1
942 CH3CHNH ethanimine 1A'CS NH up
943 CH3CHNH ethanimine 1A'CS NH down
944 C2H5NH+ Protonated Aziridine 1A1C2v
945 C2H6N+ aziridine, protonated 1A1C2v
946 NH2CH2NH2 diaminomethane 1A1C2v
947 CH3CH2NH2 Ethylamine 1A'Cs
948 CH3CH2NH2 Ethylamine   
949 CH3NHCH3 Dimethylamine 1A'Cs
950 CH3PHCH3 dimethylphosphine 1A'Cs
951 (CH3)2NH2+ dimethylammonium cation 1A1C2v
952 CH3CH2NH3+ ethylamine, protonated 1A'Cs
953 Li2O dilithium oxide 1ΣgD∞h
954 Li2O+ dilithium oxide cation 2ΠD∞h
955 Li2S dilithium sulfide 1ΣGD∞h
956 Li2S dilithium sulfide 1A1C2v
957 Na2O disodium monoxide 1ΣgLinear
958 Na2O disodium monoxide 1A1C2v
959 Na2S Sodium sulfide   
960 Na2S Sodium sulfide   
961 LiO2 Lithium dioxide   
962 NaO2 Sodium superoxide   
963 CCO Dicarbon monoxide 3ΣC∞v
964 CCO Dicarbon monoxide 1ΠC∞v
965 NCO isocyanato radical 2ΠC∞v
966 SCN thiocyanato radical 2ΠC∞v
967 SCN- thiocyanide anion 1ΣC∞v
968 BO2 Boron dioxide 2A'D∞h
969 N2O Nitrous oxide 1ΣC∞v
970 N2O- Nitrous oxide anion 2A'Cs
971 N2O+ Nitrous oxide cation 2ΠC∞v
972 NNS Nitrogen sulfide 1ΣC∞v
973 PPO Phosphorus oxide phosphide 1ΣC∞v
974 CO2 Carbon dioxide 1ΣgD∞h
975 CO2+ Carbon dioxide cation 2ΠgD∞h
976 CO2+ Carbon dioxide cation 2ΠC∞v
977 OCS Carbonyl sulfide 1ΣC∞v
978 OCS+ Carbonyl sulfide cation 2ΠC∞v
979 SiO2 silicon dioxide 1ΣgD∞h
980 CS2 Carbon disulfide 1ΣgD∞h
981 CS2- Carbon disulfide anion 2A1C2v
982 CS2+ Carbon disulfide cation 2ΠD∞h
983 TiO2 Titanium dioxide 1A1C2v
984 SiS2 Silicon disulfide 1ΣGD∞h
985 GeO2 Germanium dioxide 1ΣgD∞h
986 OCSe Carbonyl selenide 1ΣC∞v
987 SCSe Carbon sulfide selenide   
988 GeS2 Germanium disulfide 1ΣGD∞h
989 CSe2 Carbon diselenide 1A1D∞h
990 NO2 Nitrogen dioxide 2A1C2v
991 NO2- Nitrogen dioxide anion 1A1C2v
992 NO2+ Nitrogen dioxide cation 1ΣGD∞h
993 NSO sulfinyl amidogen   
994 PO2 Phosphorus dioxide 2A1C2v
995 PO2+ Phosphorus dioxide cation 1ΣGD∞h
996 SNO Nitrogen oxide sulfide   
997 AsO2 Aresenic dioxide 2A1C2v
998 O3 Ozone 1A1Cs
999 O3- Ozone anion 2B1C2v
1000 O3+ Ozone cation 2A1C2v
1001 SO2 Sulfur dioxide 1A1C2v
1002 SO2- Sulfur dioxide anion 2B1C2v
1003 SO2+ Sulfur dioxide cation 2A1C2v
1004 SSO Disulfur monoxide 1A'Cs
1005 S3 Sulfur trimer 1A1C2v
1006 S3 Sulfur trimer   
1007 S3- Sulfur trimer anion 2B1C2v
1008 S3+ Sulfur trimer cation 2B2C2v
1009 SeO2 Selenium dioxide 1A1C2v
1010 SeO2+ Selenium dioxide cation 2A1C2v
1011 HCCO ketenyl radical 2ΠC∞v
1012 HCCO ketenyl radical 2A"Cs
1013 HCNO fulminic acid 1ΣC∞v
1014 HCNO fulminic acid 1A'Cs
1015 HNCO Isocyanic acid 1A'Cs
1016 HOCN cyanic acid 1A'Cs
1017 HNCS Isothiocyanic acid   
1018 HNCS Isothiocyanic acid   
1019 HSCN thiocyanic acid 1A'Cs
1020 HCO2- formate anion 1A1C2v
1021 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1022 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1023 HCOO formate neutral radical 2A'Cs
1024 HOCO Hydrocarboxyl radical 1A'cis
1025 HOCO Hydrocarboxyl radical 1A'trans
1026 HOCO+ Hydrocarboxyl cation 1A'Cs
1027 HNO2 Nitrous acid 1A'Cs
1028 HNO2+ nitrous acid cation 2A'Cs
1029 O3H+ protonated ozone 1A'Cs
1030 O3H+ protonated ozone   
1031 SO2H+ protonated sulfur dioxide 1A'Cs
1032 C2H2O Oxirene 1A1C2v
1033 CH2CO Ketene 1A1C2v
1034 CH2CO+ Ketene cation 2B1C2v
1035 HCCOH ethynol 1A'Cs
1036 CH2CS Thioketene   
1037 Be(OH)2 Beryllium hydroxide   
1038 Be(OH)2 Beryllium hydroxide   
1039 Be(OH)2 Beryllium hydroxide   
1040 Mg(OH)2 Magnesium dihydroxide 1AC2
1041 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1042 NH2NO Nitrosamide 1AC1
1043 CH2O2 Dioxirane 1A1C2v
1044 H2COO Dioxymethyl radical 2A'Cs
1045 H2COO+ dioxymethyl cation 2A'Cs
1046 HCOOH Formic acid 1A'Cs
1047 HCOOH Formic acid   
1048 H2O3 Hydrogen trioxide 1AC2
1049 HSSSH trisulfane 1AC2
1050 HSSSH trisulfane 1A'Cs
1051 NaOCH3 Sodium methoxide 1A1C3v
1052 CH2BOH hydroxy(methylene)borane 1A'Cs
1053 BH3CO Borane carbonyl 1A1C3v
1054 CH3BO Borane, methyloxo- 1A1C3v
1055 CH2COH+ ketene, protonated   
1056 CH3CO Acetyl radical 2A'Cs
1057 CH3CO- Acetyl anion 1A'Cs
1058 CH3CO+ acetyl cation 1A1C3v
1059 CH2NOH formaldoxime 1A'Cs
1060 CH3NO nitrosomethane 1A'Cs
1061 CHONH2 formamide 1A'Planar
1062 CHONH2 formamide 1ANon-Planar
1063 CNOH3 1,2-oxaziridine 1AC1
1064 HOCHNH hydroxymethylimine 1A'CS H all up
1065 HOCHNH hydroxymethylimine 1A'CS OH down
1066 HOCHNH hydroxymethylimine 1A'CS CH up
1067 CHSNH2 thioformamide   
1068 NHCHSH Methanimidothioic acid   
1069 CH3OO methylperoxy radical 2A"Cs
1070 CH3OO- methylperoxy anion 1A'Cs
1071 CH3OO+ methylperoxy cation 1A'Cs
1072 C2H4O Ethylene oxide 1A1C2v
1073 C2H4O+ ethylene oxide cation   
1074 CH2CHOH ethenol 1A'Cs
1075 CH3CHO Acetaldehyde 1A'Cs
1076 CH3CHO+ acetaldehyde cation   
1077 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1078 C2H4S Thiirane 1A1C2v
1079 CH2CHSH Ethenethiol   
1080 CH3CHS Thioacetaldehyde 1A'C1
1081 H2CONH2+ protonated formamide 1A'Cs
1082 NH2CHOH+ Formamide, O-protonated   
1083 CH2(OH)2 methanediol 1AC2
1084 CH3OOH Methyl peroxide 1AC1
1085 CH3SSH Hydrogen methyl disulfide   
1086 HSCH2SH Methanedithiol   
1087 H2OH2CO water formaldehyde dimer 1AC1
1088 C2H4OH+ ethylene oxide, protonated 1A'Cs
1089 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1090 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1091 CH3CH2O Ethoxy radical 2A'Cs
1092 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1093 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1094 CH3OCH2 methoxymethyl radical 2AC1
1095 NH2CH2OH aminomethanol   
1096 CH3CH2OH Ethanol 1A'Cs
1097 CH3OCH3 Dimethyl ether 1A1C2v
1098 CH3CH2SH ethanethiol 1A'Cs
1099 CH3CH2SH ethanethiol 1AC1
1100 CH3SCH3 Dimethyl sulfide 1A1C2v
1101 CH3SCH3+ dimethyl sulfide cation   
1102 CH3SeCH3 dimethylselenide 1A1C2v
1103 CH3OHH2O methanol water dimer 1A'C1
1104 H2OCH3OH water methanol dimer 1AC1
1105 CuF2 Copper difluoride 2ΠgD∞h
1106 ZnF2 Zinc difluoride 1ΣGD∞h
1107 CNF iso cyanogen fluoride 1ΣC∞v
1108 FCN Cyanogen fluoride 1ΣC∞v
1109 ClCN chlorocyanogen 1ΣC∞v
1110 BrCN Cyanogen bromide 1ΣC∞v
1111 FBO Boron monofluoride monoxide   
1112 BeF2 Beryllium fluoride 1ΣgD∞h
1113 MgF2 Magnesium fluoride 1ΣgD∞h
1114 BeCl2 Beryllium chloride 1ΣgD∞h
1115 MgCl2 Magnesium dichloride 1ΣgC2v
1116 CaCl2 Calcium Chloride 1ΣgD∞h
1117 BeBr2 Beryllium bromide   
1118 CaBr2 Calcium dibromide   
1119 CaF2 Calcium difluoride 1ΣgC2v
1120 FCO Carbonyl fluoride 2A'Cs
1121 FCO+ Carbonyl fluoride cation 1ΣC∞v
1122 ClCO carbonyl monochloride 2A'Cs
1123 BF2 Boron difluoride radical 2A1C2v
1124 FNO Nitrosyl fluoride 1A'Cs
1125 ClNO Nitrosyl chloride 1A'Cs
1126 FNS Thionitrosyl fluoride 1A'Cs
1127 FSN Thiazyl fluoride 1A'Cs
1128 OPCl Phosphorus oxychloride   
1129 CF2 Difluoromethylene 1A1D∞h
1130 CF2- Difluoromethylene anion 2B1C2v
1131 CF2+ Difluoromethylene cation 2A1C2v
1132 CFCl chlorofluoromethylene 1A'Cs
1133 SiF2 Silicon difluoride 1A1C2v
1134 SiF2 Silicon difluoride 3B1C2v
1135 SiF2+ Silicon difluoride cation 2A1C2v
1136 CCl2 dichloromethylene 1A1C2v
1137 CCl2+ dichloromethylene cation 2A1C2v
1138 SiCl2 Dichlorosilylene 1A1C2v
1139 GeF2 Germanium difluoride 1A1C2v
1140 GeCl2 Germanium dichloride 1A1C2v
1141 CBr2 dibromomethylene 1A1C2v
1142 CBr2 dibromomethylene 3B1C2v
1143 FOO Dioxygen monofluoride radical 2A"Cs
1144 FOO+ Fluorine dioxide cation   
1145 ClOO chloroperoxy radical 2A"Cs
1146 ClOO+ chloroperoxy cation 1A'Cs
1147 OClO Chlorine dioxide 2B1D∞h
1148 OClO- Chlorine dioxide anion 1A'Cs
1149 OClO+ Chlorine dioxide cation 1A1C2v
1150 ClSO Sulfur chloride oxide 2A"Cs
1151 BrOO Bromine dioxide   
1152 OBrO Bromine dioxide radical 2B1C2v
1153 NF2 Difluoroamino radical 2B1C2v
1154 NF2+ Difluoroamino cation 1A1C2v
1155 PF2 Phosphorus difluoride   
1156 PF2+ Phosphorus difluoride cation   
1157 FClO chlorosyl fluoride 1A'Cs
1158 F2O Difluorine monoxide 1A1C2v
1159 ClOF Chlorine hypofluorite 1A'Cs
1160 SF2 sulfur difluoride 1A1C2v
1161 SF2- sulfur difluoride anion 2A'Cs
1162 SF2- sulfur difluoride anion 2ΠD∞h
1163 SF2+ sulfur difluoride cation 2B1C2v
1164 Cl2O Dichlorine monoxide 1A1C2v
1165 SCl2 Sulfur dichloride 1A1C2v
1166 SeF2 Selenium difluoride   
1167 SeCl2 Selenium Dichloride   
1168 SBr2 Sulfur dibromide   
1169 SeBr2 Selenium dibromide   
1170 F3- trifluoride anion 1ΣgD∞h
1171 Cl3- trichloride anion 1ΣgD∞h
1172 Br3- tribromide anion   
1173 SFCl Sulfur chloride fluoride   
1174 HCCF Fluoroacetylene 1ΣC∞v
1175 HCCCl Chloroacetylene 1ΣC∞v
1176 HCCBr bromoacetylene 1ΣC∞v
1177 HFCO formyl fluoride 1A'Cs
1178 HFCO+ formyl fluoride cation 2A'Cs
1179 BHF2 Difluoroborane 1A1C2v
1180 BHCl2 Borane, dichloro- 1A1C2v
1181 CHCl2 dichloromethyl radical 2B1C2v
1182 CHCl2 dichloromethyl radical 2A'Cs
1183 CHF2 difluoromethyl radical 2ACs
1184 CHF2+ difluoromethyl cation   
1185 CHFCl Chlorofluoromethyl radical   
1186 CHFCl+ Chlorofluoromethyl cation   
1187 CHCl2+ dichloromethyl cation   
1188 CHBr2 dibromomethyl radical   
1189 NHF2 difluoramine   
1190 NHCl2 dichloroamine   
1191 CH2F2 Methane, difluoro- 1A1C2v
1192 CH2FCl fluorochloromethane 1A'Cs
1193 SiH2F2 difluorosilane   
1194 CH2Cl2 Methylene chloride 1A1C2v
1195 CH2BrF Methane, bromofluoro- 1A'Cs
1196 CH2BrCl Methane, bromochloro- 1A'Cs
1197 CH2Br2 dibromomethane 1A1C2v
1198 SiH2Cl2 dichlorosilane 1A1C2v
1199 CH3MgBr Methyl Magnesium Bromide   
1200 CH2CHF Ethene, fluoro- 1A'Cs
1201 CH2CHF+ fluoroethene cation 2A"Cs
1202 C2H3Cl Ethene, chloro- 1A'Cs
1203 C2H3Br vinyl bromide 1A'Cs
1204 CH2FOH fluoromethanol   
1205 CH3OCl methyl hypochlorite 1A'Cs
1206 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1207 CHClCH3 1-chloroethyl radical 2AC1
1208 C2H5F fluoroethane 1A'Cs
1209 CH3CH2Cl Ethyl chloride 1A'Cs
1210 C2H5Br Ethyl bromide 1A'Cs
1211 KrF2 Krypton difluoride 1ΣGD∞h
1212 B4H10 Tetraborane(10) 1A1C2v
1213 C4 Carbon tetramer 3ΣgD∞h
1214 C4 Carbon tetramer   
1215 C4+ Carbon tetramer cation 2ΠgD∞h
1216 C4H2 Diacetylene 1ΣgD∞h
1217 C4H2+ diacetlyene cation 2ΠgD∞h
1218 C2H3CCH 1-Buten-3-yne 1A'C1
1219 C4H4 cyclobutadiene 1AgD2h
1220 C4H4 Tetrahedrane   
1221 H2CCCCH2 Butatriene 1AgD2h
1222 C4H6 1-Methylcyclopropene 1AC1
1223 C4H6 Cyclobutene 1A1C2v
1224 C4H6 Methylenecyclopropane 1A1C2v
1225 CH2CCHCH3 1,2-Butadiene 1A'C1
1226 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1227 CH2CHCHCH2 1,3-Butadiene 1AC2
1228 CH3CCCH3 2-Butyne 1A1'D3h
1229 CHCCH2CH3 1-Butyne 1A'Cs
1230 CH3CHCHCH2 methylallyl radical 2A"Cs
1231 C4H8 methylcyclopropane 1A'Cs
1232 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1233 CH2CHCH2CH3 1-Butene 1AC1
1234 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1235 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1236 Al(CH3)3 trimethyl aluminum 1A'C3h
1237 C(CH3)3 Tert-butyl radical 2A"C3v
1238 CH2CH(CH3)2 Isobutyl radical 2A'C1
1239 CH3CHCH2CH3 2-Butyl radical 1AC1
1240 CH3CH(CH3)CH3 Isobutane 1A1C3v
1241 CH3CH2CH2CH3 Butane 1AgAnti
1242 CH3CH2CH2CH3 Butane 1AGauche
1243 SiH(CH3)3 trimethylsilane 1A1C3v
1244 Li3N trilithium nitride 1A'D3h
1245 Li3N trilithium nitride 1A1C3v
1246 C2N2 Cyanogen 1ΣgD∞h
1247 C2N2+ Cyanogen cation 2ΠgD∞h
1248 P4 Phosphorus tetramer 1A1Td
1249 As4 Arsenic tetramer 1A1Td
1250 HCCCN Cyanoacetylene 1ΣC∞v
1251 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1252 H2CNCN cyanamide, methylene   
1253 HNCCNH Ethenediimine   
1254 C3H3N acrylonitrile 1A'Cs
1255 C3H3N+ acrylonitrile cation 2A"Cs
1256 CH3N3 methyl azide 1A'Cs
1257 NH2CCNH2 Diaminoacetylene 1AC2
1258 NH2CH2CN Aminoacetonitrile 1A'Cs
1259 CH3NHN2+ methyl azide, protonated 1AC1
1260 C2H5CN ethyl cyanide 1A'Cs
1261 CH5N3 Guanidine 1AC1
1262 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1263 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1264 H2NCHCHNH2 diaminoethylene   
1265 CH6N3+ guanidinium 1A1'D3h
1266 CH6N3+ guanidinium 1A1D3
1267 C3H7N Cyclopropylamine 1A'C1
1268 CH7N3 triaminomethane   
1269 C4H8 cyclobutane 1A1D2d
1270 C2H8N2 Ethylenediamine 1AgC2h
1271 CH3NHNHCH3 dimethyl hydrazine 1AC2
1272 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1273 N(CH3)3 Trimethylamine 1A1C3v
1274 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1275 P(CH3)3 trimethylphosphine 1A1C3v
1276 N(SiH3)3 trisilylamine   
1277 (CH3)3NH+ protonated trimethyl amine   
1278 C3H7NH3+ n-propylamine, protonated 1A'Cs
1279 K2O2 dipotassium dioxide   
1280 C3O Tricarbon monoxide 1ΣC∞v
1281 B2O2 Diboron dioxide 1ΣgD∞h
1282 ONNO NO dimer 1Agtrans C2H
1283 ONNO NO dimer 1A1cis C2V
1284 S2N2 Disulfur dinitride 1AGD2h
1285 CS3-- Carbonotrithioate   
1286 NO3 Nitrogen trioxide 2A1'all bonds equal
1287 NO3- nitrate anion 1A1'D3h
1288 NO3+ nitrogen trioxide cation 1A1C2v
1289 SO3 Sulfur trioxide 1A1'D3h
1290 SO3-- Sulfate dianion   
1291 SO3+ Sulfur trioxide cation 2A2'D3h
1292 SeO3 selenium trioxide 1A1'D3h
1293 S4 Sulfur tetramer   
1294 S4 Sulfur tetramer   
1295 S4 Sulfur tetramer   
1296 HNO3 Nitric acid 1A'Cs
1297 HSO3 Hydroxysulfonyl radical 2AC1
1298 NH2NO2 nitramide 1A'Cs
1299 C3H2O Propadienal   
1300 C3H2O Propadienal   
1301 C2H2O2 Ethanedial 1AgC2h
1302 C2H2O2+ Ethanedial cation 2AGC2h
1303 H2CO3 Carbonic acid 1A1C2v
1304 H2NO3+ Nitric Acid, Protonated 1A1C2v
1305 H2SO3 Sulfurous acid 1A'Cs
1306 C2H3NO Nitrosoethylene   
1307 CH3NCO methylisocyante   
1308 HOCH2CN cyanomethanol   
1309 CH3COO- acetate anion 1A'eclipsed
1310 CH3NO2 Methane, nitro- 1A'Cs
1311 CH3ONO Methyl nitrite 1A'C1
1312 NH2COOH Carbamic acid 1A'Cs
1313 NH2COOH Carbamic acid 1AC1
1314 H3BO3 Boric acid 1A'C3h
1315 H3AlO3 Aluminum hydroxide   
1316 H3CO3+ carbonic acid, protonated 1A'C3h
1317 C3H4O 2-Propyn-1-ol 1A'Cs
1318 C3H4O allenol 1A'Cs
1319 C3H4O Cyclopropanone 1A1C2v
1320 C3H4O Methylketene 1A'Cs
1321 CH2CHCHO Acrolein 1A'Cs
1322 CH2CHCHO Acrolein   
1323 NH2CONH2 Urea 1AC2
1324 NH2CONH2 Urea 1A'Cs
1325 NH2CONH2 Urea 1A1C2v
1326 NH2CONH2+ Urea cation 2A2C2
1327 NH2CSNH2 Thiourea 1AC2
1328 C2H4O2 1,3-dioxetane 1AgD2h
1329 CH3COOH Acetic acid 1A'Cs
1330 CH3OCHO methyl formate 1A'Cs
1331 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1332 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1333 NH3COOH+ protonated Carbamic acid 1A'Cs
1334 H2OHCOOH Water formic acid dimer 2 1AC1
1335 CH3COCH2 Acetonyl radical 2A"Cs
1336 CH2C(OH)NH2 1-amino vinyl alchohol   
1337 CH3C(OH)=NH Ethaninidic acid   
1338 CH3CHNOH Acetaldoxime 1A'CS trans
1339 CH3CHNOH Acetaldoxime 1A'CS cis
1340 CH3CONH2 Acetamide 1A'C1
1341 HCONHCH3 N-methylformamide 1A'CS cis
1342 HCONHCH3 N-methylformamide 1A'CS trans
1343 CH3CSNH2 Ethanethioamide   
1344 CH5N2O+ urea, N-protonated 1A'Cs
1345 H2NCOHNH2+ urea, protonated 1A'Cs
1346 C2H5OO ethylperoxy radical 2A'Cs
1347 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1348 C3H5OH Cyclopropanol 1AC1
1349 C3H6O 2-Propen-1-ol 1AC1
1350 C3H6O Acetone enol 1A'Cs
1351 C3H6O Oxetane 1A1C2v
1352 C3H6O Oxetane 1A'Cs
1353 C3H6O Propylene oxide 1AC1
1354 CH3CH2CHO Propanal 1A'Cs
1355 CH3COCH3 Acetone 1A1C2v
1356 CH3COCH3 Acetone 3A"Cs
1357 CH3COCH3- acetone anion 2A'Cs
1358 C3H6S Thietane 1A'Cs
1359 C3H6S Thiirane, methyl- 1AC1
1360 CH3CSCH3 Thioacetone 1A1C2v
1361 C2H6O2 1,2-Ethanediol 1AgC2h
1362 CH3OOCH3 dimethylperoxide 1AgC2h
1363 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1364 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1365 CH3SSCH3 Disulfide, dimethyl 1AC2
1366 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1367 C3H7OH 1-Propanol 1A'Cs
1368 C3H7OH 1-Propanol   
1369 CH3CHOHCH3 Isopropyl alcohol 1AC1
1370 CH3OC2H5 Ethane, methoxy- 1A'Cs
1371 C3H7SH 1-Propanethiol 1A'Cs
1372 CH3CHSHCH3 2-Propanethiol 1A'Cs
1373 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1374 H2OCH3OCH3 water dimethylether dimer 1AC1
1375 Li2F2 Lithium fluoride dimer   
1376 Na2Cl2 Disodium dichloride 1AgC2h
1377 C2F2 difluoroacetylene 1ΣgD∞h
1378 C2Cl2 dichloroacetylene 1ΣgC2h
1379 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1380 FNO2 Nitryl fluoride 1A1C2v
1381 FONO Nitrosyl hypofluorite 1A'CS cis
1382 ClNO2 Nitryl chloride 1A1C2v
1383 ClONO chlorine nitrite 1A'CS cis
1384 N2F2 (Z)-Difluorodiazene 1A1C2v
1385 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1386 CF2O Carbonic difluoride 1A1C2v
1387 CF2O+ Carbonic difluoride cation   
1388 CCl2O Phosgene 1A1C2v
1389 Cl2CS Thiophosgene 1A1C2v
1390 BF3 Borane, trifluoro- 1A'D3h
1391 BF3+ boron trifluoride cation 2B2C2v
1392 BF3+ boron trifluoride cation   
1393 AlF3 Aluminum trifluoride 1A1'D3h
1394 BClF2 Chlorodifluoroborane   
1395 AlF2Cl Aluminum chloride difluoride 1A1C2v
1396 ScF3 Scandium trifluoride 1A1'D3h
1397 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1398 BCl3 Borane, trichloro- 1A1'D3h
1399 BCl3+ Boron Trichloride cation   
1400 GaF3 Gallium trifluoride 1A1'D3h
1401 AlCl3 Aluminum trichloride 1A1'D3h
1402 GaCl3 Gallium trichloride 1A1'D3h
1403 BBr3 Boron tribromide 1A1'D3h
1404 ClO3- chlorate anion 1A1C3v
1405 CF3 Trifluoromethyl radical 2A1C3v
1406 CF3- Trifluoromethyl anion 1A1C3v
1407 CF3+ Trifluoromethyl cation 1A1'D3h
1408 CF2Cl difluorochloromethyl radical   
1409 SiF3 Silicon trifluoride radical 2A1C3v
1410 SiF3+ Silicon trifluoride cation 1A1'D3h
1411 CFCl2 dichlorofluoromethyl radical   
1412 CCl3 Trichloromethyl radical 2A1C3
1413 CCl3- Trichloromethyl anion 1A1C3v
1414 CCl3+ Trichloromethyl cation 1A1'D3h
1415 SiCl3 trichlorosilyl radical 2A1C3v
1416 SiCl3+ trichlorosilyl cation 1A1'D3h
1417 CBr3 tribromomethyl radical   
1418 FOOF Perfluoroperoxide 1AC2
1419 ClO2F Chloryl fluoride 1A'Cs
1420 F2SO Thionyl Fluoride 1A'Cs
1421 ClOOCl Dichlorine dioxide 1AC2
1422 FSSF Difluorodisulfane 1AC2
1423 S2F2 Thio-thionyl fluoride 1A'Cs
1424 SOCl2 thionyl chloride 1A'Cs
1425 SSCl2 Thiothionyl chloride   
1426 SeOCl2 selenium oxychloride 1A'Cs
1427 NF3 Nitrogen trifluoride 1A1C3v
1428 NF3- Nitrogen trifluoride anion 2A1C3v
1429 NF3+ Nitrogen trifluoride cation 2A1C3v
1430 PF3 Phosphorus trifluoride 1A1C3v
1431 NCl3 nitrogen trichloride 1A1C3v
1432 PCl3 Phosphorus trichloride 1A1C3v
1433 AsCl3 Arsenous trichloride 1A1C3v
1434 NBr3 Nitrogen Tribromide 1A1C3v
1435 PBr3 Phosphorus tribromide 1A1C3v
1436 ClSSCl Disulfur dichloride 1AC2
1437 SF3 Sulfur trifluoride 2A'Cs
1438 ClF3 Chlorine trifluoride 1A1'D3h
1439 ClF3 Chlorine trifluoride 1A1C2v
1440 BrF3 Bromine trifluoride 1A1C2v
1441 HClO3 Chloric Acid 1A'Cs
1442 HClO3 Chloric Acid 1AC1
1443 CHF3 Methane, trifluoro- 1A1C3v
1444 CHF2Cl difluorochloromethane 1A'Cs
1445 SiHF3 trifluorosilane   
1446 CHFCl2 fluorodichloromethane 1A'Cs
1447 CDCl3 trichloromethane-d 1A1C3v
1448 CHCl3 Chloroform 1A1C3v
1449 CHBrF2 Methane, bromodifluoro- 1A'Cs
1450 SiHCl3 Trichlorosilane 1A1C3v
1451 CHFClBr fluorochlorobromomethane 1AC1
1452 CHBrCl2 Methane, bromodichloro- 1A'Cs
1453 CHBr2F dibromofluoromethane   
1454 CHBr3 bromoform 1A1C3v
1455 NF3H+ protonated nitrogen trifluoride 1A1C3v
1456 AsF3H+ Arsenic trifluoride, protonated   
1457 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1458 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1459 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1460 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1461 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1462 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1463 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1464 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1465 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1466 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1467 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1468 CH3COF Acetyl fluoride 1A'NULL
1469 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1470 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1471 CH3COCl Acetyl Chloride 1A'Cs
1472 C2H4F2 1,2-difluoroethane 1AgC2H anti
1473 C2H4F2 1,2-difluoroethane 1AC2 gauche
1474 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1475 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1476 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1477 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1478 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1479 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1480 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1481 CH2BrCH2Cl 1-bromo-2-chloroethane   
1482 CH2BrCH2Cl 1-bromo-2-chloroethane   
1483 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1484 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1485 CH2CHCH2F Allyl Fluoride   
1486 CH2CHCH2F Allyl Fluoride   
1487 CH3CHCHF trans-1-Fluoro-1-propene   
1488 C3H5Cl 1-Propene, 3-chloro- 1AC1
1489 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1490 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1491 CH2FCH2OH 2-fluoroethanol   
1492 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1493 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1494 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1495 CH2FCH2CH3 1-Fluoropropane   
1496 CH3CHFCH3 2-Fluoropropane 1A'Cs
1497 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1498 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1499 CH3CH2CH2Br n-propyl bromide 1A'Cs
1500 CH3CHBrCH3 i-propyl bromide 1A'Cs
1501 B5H9 pentaborane9   
1502 C5H4 pentatetraene   
1503 C5H5 cyclopentadienyl radical 2E1"D5h
1504 C5H5 cyclopentadienyl radical 2B1C2v
1505 C5H5- cylopentadienyl anion 1A1'D5h
1506 C5H6 1,3-Cyclopentadiene 1A1C2v
1507 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1508 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1509 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1510 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1511 C5H6 Cyclopropylacetylene 1A'C1
1512 C5H6 Propellane 1A1D3h
1513 C5H7 1,3-pentadienyl radical 2B1C2v
1514 C5H7 cyclopentenyl radical 2A2C2v
1515 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1516 C5H8 1,2-Pentadiene 1A'C1
1517 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1518 C5H8 1,3-Pentadiene, (E)- 1A'C1
1519 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1520 C5H8 1,4-Pentadiene 1AC2
1521 C5H8 1-pentyne 1A'Cs
1522 C5H8 2,3-Pentadiene 1AC1
1523 C5H8 Bicyclo[1.1.1]pentane   
1524 C5H8 Cyclobutane, methylene- 1A'Cs
1525 C5H8 Cyclopentene 1A'Cs
1526 C5H8 Ethenylcyclopropane 1A'Cs
1527 C5H10 1-Butene, 2-methyl- 1AC1
1528 C5H10 2-Butene, 2-methyl- 1A'Cs
1529 C5H10 2-Pentene, (E)- 1A'Cs
1530 C5H10 2-Pentene, (Z)- 1AC1
1531 C5H10 Cyclopentane 1AC1
1532 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1533 CH2CHCH2CH2CH3 1-pentene 1AC1
1534 CH2CHCH2CH2CH3 1-pentene 1AC1
1535 C5H11 2-Methylbut-2-yl radical 1AC1
1536 C5H12 Butane, 2-methyl- 1AC1
1537 C5H12 Pentane 1A1C2v
1538 C5H12 Propane, 2,2-dimethyl- 1A1Td
1539 Si(CH3)4 tetramethylsilane 1A1Td
1540 N2O3 Dinitrogen trioxide 1A'Cs
1541 C3H2N2 Malononitrile 1A1Cs
1542 CH2N4 1H-Tetrazole 1A'Cs
1543 C3H3N2 imidazolyl radical 2B1C2v
1544 C3H3N2- imidizolyl anion 1A1C2v
1545 C4H4N pyrrolide radical 2A2C2v
1546 C4H4N- pyrrolide anion 1A1C2v
1547 C3H4N2 1H-Imidazole 1A'Cs
1548 C3H4N2 2H-Imidazole 1A1C2v
1549 C3H4N2 4H-Imidazole 1A'Cs
1550 C4H5N (E)-2-Butenenitrile 1A'Cs
1551 C4H5N (Z)-2-Butenenitrile 1A'Cs
1552 C4H5N Cyclopropanecarbonitrile 1A'Cs
1553 C4H5N Pyrrole 1A1C2v
1554 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1555 C4H6N+ pyrrole, beta-protonated 1A'Cs
1556 C4H6N+ pyrrole, protonated 1A1C2v
1557 C3H6N2 3-Aminopropionitrile 1A'Cs
1558 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1559 CH3CH2CH2CN Butanenitrile 1A'Cs
1560 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1561 C5H8 Spiropentane 1A1D2d
1562 C4H9N Cyclobutylamine 1A'Cs
1563 C4H9N Pyrrolidine 1A'Cs
1564 C3H10N2 1,2-Diaminopropane 1AC1
1565 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1566 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1567 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1568 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1569 NH(C2H5)2 diethylamine 1A'Cs
1570 NC4H12+ tetramethyl ammonium cation 1A1Td
1571 C3O2 Carbon suboxide 1ΣGD∞h
1572 C3O2+ Carbon suboxide cation 2ΠUD∞h
1573 B2O3 diboron trioxide   
1574 B2O3 diboron trioxide   
1575 MgCO3 Magnesium Carbonate 1A1C2v
1576 BeCO3 Beryllium Carbonate 1A1C2v
1577 CaCO3 Calcium Carbonate 1A1C2v
1578 ONONO Nitrosyl nitrite 1A1C2v
1579 PO4--- phosphate 1A1Td
1580 SO4-- sulfate 1A1Td
1581 HOONO2 peroxy nitric acid 1AC1
1582 HSO4- bisulfate anion 1A'Cs
1583 C3H2O2 Propiolic acid 1A'Cs
1584 CHOCOOH oxo acetic acid 1A'Cs
1585 CHOOCHO diformyl ether   
1586 H2SO4 Sulfuric acid 1AC1
1587 H2SeO4 Selenic acid 1AC2
1588 C3H3NO Isoxazole 1A'Cs
1589 C3H3NO Oxazole 1A'Cs
1590 C3H3NS Thiazole   
1591 CH3NO3 Methyl nitrate 1A'Cs
1592 H3PO4 Phosphoric Acid 1AC3
1593 C4H4O Furan 1A1C2
1594 CH3COCCH 3-butyn-2-one 1A'Cs
1595 C4H4S Thiophene 1A1C2v
1596 C4H4Se selenophene   
1597 C3H4O2 β–Propiolactone 1A'Cs
1598 C3H4O2 2-Propenoic acid 1A'Cs
1599 C3H4O2 Methyl glyoxal 1A'Cs
1600 C3H4O2 propanedial 1AC1
1601 C3H4O2 propenalol 1A'Cs
1602 HOCHCCHOH allenediol 1AC2
1603 C2H4O3 1,2,3-trioxolane 1A'Cs
1604 C2H4O3 trioxolane124 1AC2
1605 HOCH2COOH Hydroxyacetic acid 1ACs
1606 CH2CHCONH2 Acrylamide 1ACs
1607 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1608 CH3OCH2CN Methoxyacetonitrile 1AC1
1609 CH5N3S Hydrazinecarbothioamide 1AC1
1610 H2NCH2COOH Glycine 1A'Cs
1611 CH3SO2NH2 methanesulfonamide 1A'Cs
1612 C4H6O cis-2-butenal 1ACs
1613 C4H6O Cyclobutanone 1A1C2v
1614 C4H6O Furan, 2,3-dihydro- 1AC1
1615 C4H6O Furan, 2,5-dihydro- 1A1Cs
1616 CH2CHOCHCH2 Vinyl ether 1A1C2v
1617 CH2CHOCHCH2 Vinyl ether 1AC1
1618 CHOCHCHCH3 2-Butenal 1A'Cs
1619 C4H6S Thiophene, 2,3-dihydro- 1AC1
1620 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1621 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1622 CH2CHSCHCH2 Divinyl sulfide   
1623 C2H6N2O Urea, methyl- 1AC1
1624 C3H6O2 1,3-Dioxolane 1AC2
1625 CH3CH2COOH Propanoic Acid 1A'Cs
1626 CH3COOCH3 methyl acetate 1A'Cs
1627 HCOOC2H5 Ethyl formate 1A'Cs
1628 C2H6O2S Dimethyl sulfone 1A1C2v
1629 CH3SSSCH3 dimethyl trisulfide 1AC2
1630 C3H7NO dimethylformamide 1A'Cs
1631 C3H7NO Propanamide 1A'C1
1632 C2H3OC2H5 Ethene, ethoxy- 1AC1
1633 C4H8O Cyclobutanol 1A'C1
1634 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1635 CH3COCH2CH3 2-Butanone 1A'Cs
1636 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1637 CHOCH2CH2CH3 Butanal 1A'Cs
1638 C4H8S Thiophene, tetrahydro- 1AC1
1639 C3H8O2 1,3-Propanediol 1AC1
1640 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1641 C3H8O2 Methane, dimethoxy- 1A1C2v
1642 C3H8O2 Propylene glycol 1AC1
1643 C3H8S2 1,3-Propanedithiol 1A1C1
1644 C4H10O 1-Butanol 1A'Cs
1645 C4H10O 1-Propanol, 2-methyl- 1AC1
1646 C4H10O 2-Butanol, (.+/-.)- 1AC1
1647 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1648 C4H10O Ethoxy ethane 1A1C2v
1649 C4H10O Methyl propyl ether 1AC1
1650 C4H10O Propane, 2-methoxy- 1A'Cs
1651 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1652 C2H5SC2H5 Diethyl sulfide 1A1C2v
1653 C4H9SH 1-Butanethiol   
1654 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1655 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1656 FNO3 Fluorine nitrate 1A'Cs
1657 ClONO2 Chlorine nitrate 1A'Cs
1658 BrONO2 Bromine nitrate 1A'Cs
1659 TiCl4 Titanium tetrachloride 1A1Td
1660 ClO4- perchlorate anion 1A1Td
1661 BF4- tetrafluoroboron anion 1A1Td
1662 ClFO3 Perchloryl fluoride 1A1Cs
1663 SO2F2 Sulfuryl fluoride 1A1C2v
1664 SO2Cl2 Sulfuryl chloride 1A1C2v
1665 F3NO Nitrogen trifluoride oxide 1A1C3v
1666 F3PO Phosphoryl fluoride 1A1C3v
1667 Cl3PO Phosphoryl chloride 1A1C3v
1668 CF4 Carbon tetrafluoride 1A1Td
1669 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1670 SiF4 Silicon tetrafluoride 1A1Td
1671 CF2Cl2 difluorodichloromethane 1A1C2v
1672 TiF4 Titanium tetrafluoride 1A1Td
1673 CFCl3 Trichloromonofluoromethane 1A1C3v
1674 CF3Br Bromotrifluoromethane 1A1C3v
1675 GeF4 Germanium tetrafluoride 1A1Td
1676 CCl4 Carbon tetrachloride 1A1Td
1677 SiCl4 Silane, tetrachloro- 1A1Td
1678 CBrCl2F bromodichlorofluoromethane   
1679 CBrCl3 Methane, bromotrichloro- 1A1C3v
1680 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1681 GeCl4 Germanium Tetrachloride 1A1Td
1682 CBr2ClF dibromochlorofluoromethane   
1683 CBr2Cl2 dibromodichloromethane 1A1C2v
1684 CFBr3 fluorotribromomethane 1A1C3v
1685 CBr3Cl tribromochloromethane 1A1C3v
1686 CBr4 Carbon tetrabromide 1A1Td
1687 SiBr4 Silicon tetrabromide 1A1Td
1688 GeBr4 Germanium tetrabromide   
1689 ClOF3 Chlorine trifluoride oxide 1A'Cs
1690 SF4 Sulfur tetrafluoride 1A1C2v
1691 SeF4 Selenium tetrafluoride   
1692 SCl4 Sulfur tetrachloride   
1693 C2HF3 Trifluoroethylene 1A'Cs
1694 CHClCCl2 Trichloroethylene 1A'Cs
1695 HClO4 perchloric acid 1ACs
1696 HSO3F Fluorosulfonic acid 1AC1
1697 CF3OH trifluoromethanol 1A'Cs
1698 CH2ClCCCl 1,3-dichloropropyne   
1699 CHCl2CCH 3,3-dichloropropyne   
1700 CHCl2CHO dichloroacetaldehyde 1AC1
1701 CHCl2CHO dichloroacetaldehyde   
1702 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1703 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1704 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1705 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1706 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1707 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1708 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1709 SiCl3CH3 methyltrichlorosilane 1A1C3v
1710 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1711 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1712 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1713 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1714 CH2FCH2CH2F 1,3-difluoropropane   
1715 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1716 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1717 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1718 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1719 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1720 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1721 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1722 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1723 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1724 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1725 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1726 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1727 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1728 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1729 C2H2N2O Furazan   
1730 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1731 NH3BF3 Amminetrifluoroboron 1A1C3v
1732 C6H2 hexatriyne 1ΣgD∞h
1733 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1734 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1735 C6H4 Benzyne 1A1C2v
1736 C6H5 phenyl 2A1C2v
1737 C6H5- phenyl anion 1A1C2v
1738 C6H6 Prismane   
1739 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1740 C6H6 2,4-Hexadiyne 1A1'D3h
1741 C6H6 Benzene 1A1gD6h
1742 C6H6 Benzvalene 1A1C2v
1743 C6H6 Dewar Benzene   
1744 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1745 C6H6 Trimethylenecycopropane 1A'D3h
1746 C6H7+ benzene, protonated 1A1C2v
1747 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1748 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1749 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1750 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1751 C6H8 1,4-Cyclohexadiene 1AgC2v
1752 C6H8 3-Methylenecyclopentene 1AC1
1753 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1754 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1755 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1756 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1757 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1758 C6H10 1,4-Hexadiene, (E)- 1AC1
1759 C6H10 1,4-Hexadiene, (Z)- 1AC1
1760 C6H10 1,5-Hexadiene 1AgC2
1761 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1762 C6H10 1-Hexyne 1A'Cs
1763 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1764 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1765 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1766 C6H10 2-Hexyne 1A'C1
1767 C6H10 3-Hexyne 1A1C2v
1768 C6H10 cyclohexene 1AC2
1769 C6H10 Cyclopentene, 1-methyl- 1AC1
1770 C6H10 Cyclopentene, 3-methyl- 1AC1
1771 C6H10 Cyclopentene, 4-methyl- 1AC1
1772 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1773 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1774 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1775 C6H12 (E)-2-Hexene 1AC1
1776 C6H12 (E)-3-methylpent-2-ene 1AC1
1777 C6H12 (E)-hex-3-ene 1AGCi
1778 C6H12 (Z)-3-methylpent-2-ene 1AC1
1779 C6H12 (Z)-hex-2-ene 1AC1
1780 C6H12 (Z)-hex-3-ene 1AC2
1781 C6H12 2,3-dimethylbut-1-ene 1A'C2
1782 C6H12 3-methylenepentane 1AC1
1783 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1784 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1785 C6H12 Cyclohexane 1A1gChair
1786 C6H12 Cyclohexane 1Atwist boat
1787 C6H12 Cyclopentane, methyl- 1AC1
1788 C6H12 Ethylcyclobutane 1AC1
1789 C6H12 hex-1-ene 1A'Cs
1790 C6H14 Butane, 2,2-dimethyl- 1A'C1
1791 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1792 C6H14 Hexane 1AgC2h
1793 C6H14 Pentane, 2-methyl- 1AC1
1794 C6H14 Pentane, 3-methyl- 1A'Cs
1795 C4N2 2-Butynedinitrile 1ΣgD∞h
1796 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1797 C4H2N2 Fumaronitrile 1AgC2h
1798 C2H2N4 sym-tetrazine 1AgD2h
1799 C3H3N3 1,3,5-Triazine 1A1'D3h
1800 CH3N5 5-Aminotetrazole 1AC1
1801 C4H4N2 1,3-Diazine 1A1C2v
1802 C4H4N2 Pyrazine 1AgD2h
1803 C4H4N2 Pyridazine 1A1C2v
1804 C4H4N2 Succinonitrile 1AgC2h
1805 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1806 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1807 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1808 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1809 C5H5N Pyridine 1A1C2v
1810 B3N3H6 borazine 1A1'D3h
1811 C6H6 Fulvene 1A1C2v
1812 C5H6N+ Pyridinium 1A1C2v
1813 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1814 C5H7N (E)-2-Pentenenitrile 1A'Cs
1815 C5H7N (E)-3-Pentenenitrile 1AC1
1816 C5H7N (Z)-2-Pentenenitrile 1AC1
1817 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1818 C5H7N Cyclobutanecarbonitrile 1A'Cs
1819 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1820 C5H9N Butanenitrile, 2-methyl- 1AC1
1821 C5H9N Pentanenitrile 1A'Cs
1822 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1823 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1824 C5H11N Cyclopentanamine 1A'Cs
1825 C5H11N Piperidine 1A'NH equatorial
1826 C5H11N Piperidine 1A'NH axial
1827 C4H12N2 1,2-Butanediamine 1AC1
1828 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1829 Na2CO3 Sodium Carbonate 1A1C2v
1830 C2O4-- oxalate anion 1AgD2h
1831 MgSO4 Magnesium Sulfate 1A1C2v
1832 N2O4 Dinitrogen tetroxide 1AgD2d
1833 C3H2O3 vinylene carbonate   
1834 C2H2O4 Oxalic Acid 1AgC2h
1835 C2H3NO3 Oxamic acid 1A'H out
1836 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1837 C2H4N2O2 Oxalamide 1AgC2h
1838 C2H4N2S2 Ethanedithioamide 1AGC2h
1839 C2H4CO3 Ethylene carbonate 1A1C2v
1840 C2H4CO3 Ethylene carbonate 1AC2
1841 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1842 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1843 C2H4O4 Formic acid dimer 1AGC2h
1844 C4H5NO 3-Methylisoxazole 1AC1
1845 C4H5NO Isoxazole, 5-methyl- 1AC1
1846 C4H5NS 4-Methylthiazole 1AC1
1847 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1848 C5H6O 2H-Pyran   
1849 C5H6O 2-methylfuran 1A'Cs
1850 C5H6O 3-Methylfuran 1A'Cs
1851 C5H6O Pentadienal   
1852 C5H6S Thiophene, 2-methyl- 1A'Cs
1853 C5H6S Thiophene, 3-methyl- 1A'Cs
1854 C4H6O2 γ–Butyrolactone 1AC1
1855 C4H6O2 2,3-Butanedione 1AgC2h
1856 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1857 C4H6O2 Crotonic Acid 1A'Cs
1858 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1859 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1860 C4H6OS Vinyl sulfoxide 1A'Cs
1861 CH6N4S Carbonothioic dihydrazide 1AC2
1862 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1863 C2H6N2O2 Dimethylnitroamine 1AC1
1864 C3H6O3 1,3,5-Trioxane 1A1C1
1865 C3H6S3 1,3,5-Trithiane 1A1C3v
1866 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1867 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1868 C4H7NO 2-Pyrrolidinone 1AC1
1869 C4H7NO Ethoxyacetonitrile 1A'Cs
1870 C4H7NO Methacrylamide 1AC1
1871 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1872 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1873 C3H7ONO Propyl nitrite 1AC1
1874 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1875 CH3NHCH2COOH Sarcosine 1AC1
1876 NH2CH2CH2COOH β–alanine 1AC1
1877 NH2COOC2H5 Urethane 1AC1
1878 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1879 C5H8O Cyclopentanone 1AC2
1880 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1881 C5H8O Methyl cyclopropyl ketone 1A'Cs
1882 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1883 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1884 NH2CONHC2H5 Urea, ethyl- 1AC1
1885 C4H8O2 1,3-Dioxane 1A'Cs
1886 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1887 C4H8O2 1,4-Dioxane 1AgC2h
1888 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1889 C4H8O2 Ethyl acetate 1A'Cs
1890 C4H8OS s-Ethyl thioacetate 1AC1
1891 C3H8O3 1,2,3-Propanetriol 1AC1
1892 C3H8O2S (Methylsulfonyl)ethane 1AC1
1893 C4H9NO Butanamide 1AC1
1894 C4H9NO Propanamide, 2-methyl- 1AC1
1895 C5H10O 2-Butanone, 3-methyl- 1AC1
1896 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1897 C5H10O 2-methylbutyraldehyde 1AC1
1898 C5H10O 2-Pentanone 1A'Cs
1899 C5H10O 3-Pentanone 1A1C2v
1900 C5H10O Cyclopentanol 1AC1
1901 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1902 C5H10O Pentanal 1A'C1
1903 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1904 C5H10S 3-Ethylthio-1-propene 1A'C1
1905 C5H10S Cyclopentanethiol 1AC1
1906 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1907 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1908 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1909 C4H10O2 1,3-Butanediol 1AC1
1910 C4H10O2 1,4-Butanediol 1AgC2h
1911 C4H10O2 1,4-Butanediol   
1912 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1913 C4H10OS Diethyl sulfoxide 1AC1
1914 C4H10S2 1,4-Butanedithiol 1AgC2h
1915 C4H11NO Diethylhydroxylamine 1A'Cs
1916 C5H12O 1-Butanol, 2-methyl- 1AC1
1917 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1918 C5H12O 1-Pentanol 1A'Cs
1919 C5H12O 2-Butanol, 3-methyl- 1AC1
1920 C5H12O 2-Pentanol 1AC1
1921 C5H12O 3-Pentanol 1AC1
1922 C5H12O Butane, 1-methoxy- 1A'Cs
1923 C5H12O Propane, 1-ethoxy- 1A'Cs
1924 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1925 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1926 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1927 C5H12S 1-Pentanethiol 1A'C1
1928 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
1929 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1930 C5H12S Butane, 1-(methylthio)- 1A'Cs
1931 C5H12S Ethyl propyl sulfide 1A'Cs
1932 C5H12S Propane, 2-(ethylthio)- 1A'C1
1933 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1934 C4F2 difluorobutadiyne   
1935 ClCOClCO Oxalyl chloride 1AGC2h
1936 CF3CN Acetonitrile, trifluoro- 1A1C3v
1937 B2F4 Diboron tetrafluoride 1A1D2d
1938 B2Cl4 Diboron tetrachloride 1A1D2
1939 C2ClF3 Ethene, chlorotrifluoro-   
1940 CF2CCl2 difluorodichloroethylene 1A1C2v
1941 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1942 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1943 C2Br4 tetrabromoethene   
1944 CF3OF Trifluoromethylhypofluorite 1A'Cs
1945 SiF5- silicon pentafluoride anion   
1946 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1947 PF5 Phosphorus pentafluoride 1A1'D3h
1948 AsF5 Arsenic pentafluoride 1A1'D3h
1949 PCl5 Phosphorus pentachloride 1A1'C4v
1950 SF5 Sulfur pentafluoride 2A1C4v
1951 SF5+ pentafluoro sulfur cation 1A1'D3h
1952 BrF5 bromine pentafluoride 1A1C4v
1953 ClF5 chlorinepentafluoride 1A1C4v
1954 CF3CHO trifluoroacetaldehyde 1A'Cs
1955 CCl3CHO trichloroacetaldehyde 1A'Cs
1956 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1957 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1958 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1959 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1960 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1961 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1962 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1963 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1964 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1965 CF3COOH trifluoroacetic acid 1A'Cs
1966 C4H3ClO Furan, 2-chloro 1A'Cs
1967 C4H3ClO Furan,3-chloro 1A'Cs
1968 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1969 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
1970 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
1971 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1972 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1973 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1974 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1975 C5H11Cl Pentane, 1-chloro- 1A'Cs
1976 C4H8O2 Butanoic acid 1AC1
1977 C6H5CH2 benzyl radical 2B1Cs
1978 C7H7 cycloheptatrienyl radical 2A2C2v
1979 C7H7+ cycloheptatrienyl cation 1A1'D7h
1980 C6H5CH3 toluene 1A'Cs
1981 C7H8 Norbornadiene 1A1C2v
1982 C7H12 Norbornane 1A1C2v
1983 C7H14 cycloheptane 1AC2
1984 C7H16 3-methylhexane 1AC1
1985 C7H16 heptane 1A1C2v
1986 CH(CN)3 tricyanomethane   
1987 HN=C=C(CN)2 Dicyanoketenimine   
1988 C6H7N 2-Methylpyridine 1A'Cs
1989 C6H5NH2 aniline 1A'Cs
1990 C6H15N triethylamine 1AC3
1991 N2O5 Dinitrogen pentoxide 1A'Cs
1992 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1993 C5H4O2 furfural 1A'OCCO cis
1994 C5H4O2 furfural 1A'OCCO trans
1995 C6H5O phenoxy radical 2B1C2v
1996 C5H5NO 2(1H)-Pyridinone 1A'Cs
1997 C5H5NO 2(3H)-Pyridinone 1ACs
1998 C5H5NO 2(5H)-Pyridinone 1A'Cs
1999 C5H5NO 2-Pyridinol 1A'Cs
2000 C5H5NO 3(2H)-Pyridinone 1A'Cs
2001 C5H5NO 3(4H)-Pyridinone 1A'C1
2002 C5H5NO 3(6H)-Pyridinone 1A'Cs
2003 C5H5NO 3-Pyridinol 1A'Cs
2004 C5H5NO 4(1H)-Pryidinone 1A'Cs
2005 C5H5NO 4(3H)-Pryidinone 1A'Cs
2006 C5H5NO 4-Pyridinol 1A'Cs
2007 C6H5OH phenol 1A'Cs
2008 C6H6O 2,5-Cyclohexadienone 1A1C2v
2009 HO2CCHNH2CH2OH Serine 1AC1
2010 C5H8O2 Acetylacetone 1AC2
2011 C7H10 Norbornene   
2012 C6H10O cyclohexanone 1A'Cs
2013 C6H12O Oxepane   
2014 C3H7OC3H7 di-n-propyl ether 1A1C2v
2015 C3H7OC3H7 di-n-propyl ether 1AC2
2016 F2CCCF2 tetrafluoroallene   
2017 CF3COO- trifluoro acetate anion 1A'Cs
2018 CF3COF trifluoroacetyl fluoride 1A'Cs
2019 PF6 Hexafluorophosphate neutral 2B2C2v
2020 PF6- Hexafluorophosphate ion 1A1GOh
2021 SF6 Sulfur Hexafluoride 1A1GOh
2022 SeF6 Selenium hexafluoride 1A1GOh
2023 SF5Cl sulfur chloropentafluoride 1A1C4v
2024 CF3CHF2 pentafluoroethane 1A'Cs
2025 C6H5F Fluorobenzene 1A1C2v
2026 C6H5Cl chlorobenzene 1A1C2v
2027 C6H5Br bromobenzene 1A1C2v
2028 C8H6 Calicene 1A1C2v
2029 C6H5CCH phenylacetylene 1A1C2v
2030 C8H6 benzocyclobutadiene 1A1C2v
2031 C8H6 Pentalene 1AgC2h
2032 C6H5CHCH2 Styrene 1A'Cs
2033 C8H8 cubane 1A1GOh
2034 C8H8 cyclooctatetraene 1A1D2d
2035 C6H5CH2CH3 Ethylbenzene 1A'Cs
2036 CH3C6H4CH3 meta-xylene 1A'Cs
2037 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2038 C8H16 cyclooctane 1A1D4d
2039 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2040 C8H18 Octane 1AGC2h
2041 C6H12N2 Triethylenediamine 1A1'D3h
2042 C6H12N2 Triethylenediamine 1A1D3
2043 S4N4 Tetrasulfur tetranitride   
2044 S8 Octasulfur 1A1D4d
2045 C6H4O2 parabenzoquinone 1AgD2h
2046 C6H5CHO benzaldehyde 1A'Cs
2047 C6H5OCH3 Anisole 1A'Cs
2048 C5H9NO2 Proline 1AC1
2049 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2050 C4F4 tetrafluorcyclobutadiene 1AGC2h
2051 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2052 CF3CF2Cl pentafluorochloroethane 1A'Cs
2053 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2054 C2F6 hexafluoroethane 1A1gD3d
2055 C2Cl6 hexachloroethane 1A1gD3d
2056 C6H4F2 orthodifluorobenzene 1A1C2v
2057 C6H4F2 1,4-difluorobenzene 1AgD2h
2058 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2059 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2060 C6H4Cl2 1,4-dichlorobenzene   
2061 C6H5NO nitrosobenzene 1A'Cs
2062 C9H8 Indene 1A'Cs
2063 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2064 C9H12 n-propyl benzene 1A'Cs
2065 C9H20 Nonane 1A1C2v
2066 C(CN)4 tetracyanomethane 1A1Td
2067 C5H4N4 purine 1ACs
2068 C8H7N Indole 1A'Cs
2069 C3H3N3O3 cyanuric acid 1A1'D3h
2070 C6H5NO2 Nitrobenzene 1A1C2v
2071 C6H5COOH benzoic acid 1A'Cs
2072 CH3COC6H5 acetophenone 1AC1
2073 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2074 C3F6 hexafluoropropene   
2075 C6H3F3 Benzene trifluoride 123 1A1C2v
2076 C8H18O 1-Octanol   
2077 C10H8 Azulene 1A1C2v
2078 C10H8 naphthalene 1AgD2h
2079 C10H10 bullvalene   
2080 C10H16 adamantane 1A1Td
2081 C6N4 Tetracyanoethylene 1AGD2h
2082 C10H22 Decane 1AGC2h
2083 C4F6 perfluorobutadiene 1AgC2h
2084 C4F6 perfluorobutadiene 1AC2
2085 B12H12-- Dodecahydrododecaborate(2-)   
2086 C12H8 biphenylene 1AgD2h
2087 C12H10 biphenyl 1AD2
2088 C12H10 Heptalene 1AC2
2089 C6H12O6 Inositol 1A1GD3d
2090 C6F6 hexafluorobenzene 1A1GD6h
2091 S2F10 disulphur decafluoride   
2092 C13H10 Fluorene   
2093 C14H10 Anthracene 1AgD2h
2094 C14H14 Bibenzyl 1AC2
2095 C12H10N2 azobenzene 1AGC2h
2096 C6H5COC6H5 benzophenone 1AC2
2097 C16H10 Pyrene 1AgD2h
2098 C19H16 Triphenylmethane 1AC3
2099 C24H12 Coronene 1A1GD6h
2100 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 H+ Hydrogen atom cation h+  
5 He- Helium atom anion he-  
6 Na- Sodium atom anion na-  
7 K- Potassium atom anion k-  
8 K+ Potassium atom cation k+  
9 Cu- Copper atom anion cu-  
10 Cu+ Copper atom cation cu+  
11 Be- Beryllium atom anion be-  
12 Mg- Magnesium atom anion mg-  
13 Ca- Calcium atom anion ca-  
14 Ca+ Calcium atom cation ca+  
15 Zn- Zinc atom anion zn-  
16 Zn+ Zinc atom cation zn+  
17 CaH2 Calcium Hydride cah2  
18 B- Boron atom anion b-  
19 BH3- boron trihydride anion bh3-  
20 C- Carbon atom anion c-  
21 Ti- Titanium atom anion ti-  
22 Ti+ Titanium atom cation ti+  
23 Sn Tin atom sn  
24 Sn+ Tin cation sn+  
25 SnH4 Stannane snh4  
26 N- Nitrogen atom anion n-  
27 P- Phosphorus atom anion p-  
28 P+ Phosphorus atom cation p+  
29 Sb Antimony atom sb  
30 SbH Antimony monohydride sbh  
31 SbH3 Stibine sbh3  
32 O- Oxygen atom anion o-  
33 Cr Chromium atom cr  
34 Te Tellurium atom te  
35 Te+ Tellurium atom cation te+  
36 TeH Telluryl radical teh  
37 H2Te Hydrogen Telluride h2te  
38 Mn Manganese atom mn  
39 I Iodine atom iodine  
40 I- Iodine atom anion iodine-  
41 I+ Iodine atom cation iodine+  
42 HI Hydrogen iodide hi  
43 HI+ Hydrogen iodide cation hi+  
44 H2I+ Iodonium h2i+  
45 Ne- Neon atom anion ne-  
46 Ar- Argon atom anion ar-  
47 Ar+ Argon atom cation ar+  
48 Fe Iron atom fe  
49 Xe Xenon atom xe  
50 XeH+ Xenon, protonated xeh+  
51 Co Cobalt atom cobalt  
52 Ni Nickel atom ni  
53 Si2+ silcon diatomic cation si2+  
54 CCH2 vinylidene vinylidene  
55 CuCH3 monomethyl copper cuch3  
56 LiN+ Lithium Nitride cation lin+  
57 TiN Titanium mononitride tin  
58 P2+ phosphorus diatomic cation p2+  
59 SbN Antimony nitride sbn  
60 As2 Arsenic diatomic as2  
61 HCN- Hydrogen cyanide anion hcn-  
62 CNH2+ N-protonated hydrogen isocyanide cnh2+  
63 H2CN+ hydrocyanonium cation h2cn+  
64 HCNH+ N-protonated HCN hcnh+  
65 CH3NH3+ protonated methylamine ch3nh3+  
66 ZnS Zinc sulfide zns  
67 AsO Arsenic monoxide aso  
68 TeO Tellurium monoxide teo  
69 Te2 Tellurium diatomic te2  
70 HCS- Thioformyl anion hcs-  
71 HCS+ Thioformyl cation hcs+  
72 HNS Sulfur imide hns  
73 LiI Lithium Iodide lii  
74 NaI Sodium Iodide nai  
75 KI Potassium Iodide ki  
76 ZnF- Zinc monofluoride anion znf-  
77 ZnF+ Zinc monofluoride cation znf+  
78 AlI Aluminum monoiodide ali  
79 SbF Antimony monofluoride sbf  
80 SbCl Antimony monochloride sbcl  
81 IO Iodine monoxide io  
82 IF Iodine monofluoride if  
83 ICl Iodine monochloride icl  
84 IBr Iodine monobromide ibr  
85 I2 Iodine diatomic i2  
86 I2+ Iodine diatomic cation i2+  
87 HOI Hypoiodous acid hoi  
88 FHF Hydrogen difluoride fhf  
89 H2F2 Hydrogen fluoride dimer h2f2  
90 CH3I methyl iodide ch3i  
91 SiH3I Silyl Iodide sih3i  
92 C3H3- Propargyl anion c3h3-  
93 C3H3+ cyclopropenyl cation cpr+  
94 CuCN Copper cyanide cucn  
95 HCNN diazomethyl radical hcnn  
96 CH2NCH3 N-methylmethanimine nmm  
97 NH2BHNH2 diaminoborane nh2bhnh2  
98 NH2CH2NH3+ diaminoethane, protonated pdam  
99 CNO- fulminate cno-  
100 NCO- cyanate nco-  
101 BO2- Boron dioxide anion bo2-  
102 BO2+ Boron dioxide cation bo2+  
103 CO2- Carbon dioxide anion co2-  
104 SCTe Carbon sulfide Telluride scte  
105 PO2- Phosphorus dioxide anion po2-  
106 TeO2 Tellurium Dioxide teo2  
107 CS2H+ Carbon disulfide, protonated cs2h+  
108 HNNO nitrosoazane hnno  
109 CH2CHO Vinyloxy radical ch2cho  
110 CH2OOH CH2OOH radical ch2ooh  
111 NH3CHO+ Formamide, N-Protonated nh3cho+  
112 ICN Cyanogen iodide icn  
113 ZnCl2 Zinc dichloride zncl2  
114 BrNO Nitrosyl bromide brno  
115 INO Nitrosyl iodide ino  
116 CCl2- dichloromethylene anion ccl2-  
117 ClS2 Sulfur chloride cls2  
118 BrOCl Bromine hypochlorite brocl  
119 BrOBr Bromine oxide brobr  
120 I3- triiodide i3-  
121 HCCF+ fluoroacetylene cation hccf+  
122 COHCl Formyl chloride cohcl  
123 COHBr Formyl bromide cohbr  
124 HOClO Chlorous acid hoclo  
125 CH2FI fluoroiodomethane ch2fi  
126 CH2ClI chloroiodomethane ch2cli  
127 CH2BrI bromoiodomethane ch2bri  
128 CH2I2 Diiodomethane ch2i2  
129 C2H3I Vinyl iodide c2h3i  
130 CH3SiFH2 fluoromethylsilane ch3sifh2  
131 C2H5I Ethyl iodide c2h5i  
132 XeF2 Xenon difluoride xef2  
133 B(CH3)3 trimethylborane bme3  
134 C3H7N Azetidine azet  
135 As(CH3)3 trimethyl arsine tmas  
136 Li2O2 dilithium dioxide li2o2  
137 Na2O2 disodium dioxide na2o2  
138 CO3 Carbon trioxide co3  
139 CO3-- carbonate co3--  
140 SO3- Sulfur trioxide anion so3-  
141 TeO3 Tellurium trioxide teo3  
142 HCO3- bicarbonate anion hco3-  
143 C2H2CO cyclopropenone c2h2co  
144 HCCCHO 2-propynal hcccho  
145 H2CS3 thiocarbonic acid h2cs3  
146 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
147 HCOOHH2O Formic acid water dimer hcoohh2o  
148 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
149 CH3COHCH3+ acetone, protonated acetoneh+  
150 Na2F2 Sodium Fluoride Dimer na2f2  
151 BrONO Bromine nitrite brono  
152 COFCl Carbonic chloride fluoride cofcl  
153 COBr2 Carbonic dibromide cobr2  
154 BF3- Borane, trifluoro- anion bf3-  
155 AlBr3 Aluminum Bromide albr3  
156 ClO3 Chlorine trioxide clo3  
157 BrO3- Bromate anion bro3-  
158 AsF3 Arsenic trifluoride asf3  
159 SbF3 Antimony Trifluoride sbf3  
160 SbCl3 Antimony Trichloride sbcl3  
161 AsBr3 Arsenic tribromide asbr3  
162 NI3 Nitrogen triiodide ni3  
163 PI3 Phosphorus triiodide pi3  
164 IF3 iodone trifluoride if3  
165 CHF2I difluoroiodomethane chf2i  
166 CHFClI fluorochloroiodomethane chfcli  
167 CHCl2I dichloroiodomethane chcl2i  
168 CHClBr2 Methane, dibromochloro- chclbr2  
169 CHI3 Iodoform chi3  
170 C2H2Br2 1,1-dibromoethene c2h2br2  
171 CH2FCHO Fluoroacetaldehyde ch2fcho  
172 CH2CFCH3 2-fluoropropene 2fpro  
173 C3H9O+ trimethyl oxonium cation c3h9o+  
174 CH3CCCH2CH3 2-Pentyne 2pentyne  
175 C2H3N3 1H-1,2,4-Triazole c288880  
176 C3H4N2 1H-Pyrazole 1hpyraz  
177 C4H5N 2H-pyrrole pyrrole2  
178 C4H5N 3H-pyrrole pyrrole3  
179 CH2CHCH2CN Allylcyanide ch2chch2cn  
180 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
181 CH3C(O)OO acetyl peroxy radical ch3coo2  
182 C4H4O+ Furan cation furan+  
183 C4H8O Furan, tetrahydro- thf  
184 C4H10O+ 1-Butanol cation butanol1+  
185 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
186 CCl4+ Carbon tetrachloride cation ccl4+  
187 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
188 CF3I trifluoroiodomethane cf3i  
189 CCl3I trichloroiodomethane ccl3i  
190 CFClBrI fluorochlorobromoiodomethane cfclbri  
191 CF2I2 difluorodiiodomethane cf2i2  
192 CCl2I2 dichlorodiiodomethane ccl2i2  
193 CBr3I tribromoiododmethane cbr3i  
194 CI4 tetraiodomethane ci4  
195 SiI4 silicon tetraiodide sii4  
196 C2HF3+ Trifluoroethylene cation c2hf3+  
197 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
198 CHClCCHCl 1,3-dichloroallene chclcchcl  
199 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
200 NH3BCl3 Amminetrichloroboron nh3bcl3  
201 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
202 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
203 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
204 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
205 C4H9F 1-fluorobutane butaf1  
206 CH3CHFCH2CH3 2-fluorobutane butaf2  
207 XeF4 Xenon tetrafluoride xef4  
208 C6H6 3,4-Dimethylenecyclobutene cb34m  
209 C6H6+ Benzene cation c6h6+  
210 C6H8 1,3-Cyclohexadiene cyhexadiene13  
211 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
212 C6H12 2,3-dimethyl-but-2-ene tmeet  
213 C5H5N E-2,4-pentadienenitrile bdcn  
214 Li2CO3 Lithium Carbonate li2co3  
215 C4H4O2 2(5H)-Furanone furanone  
216 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
217 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
218 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
219 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
220 CH3CH(NH2)COOH Alanine alanine  
221 C5H12S 2-Butanethiol, 2-methyl- c1679090  
222 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
223 C2F4 Tetrafluoroethylene c2f4  
224 C2F4+ Tetrafluoroethylene cation c2f4+  
225 C2FCl3 fluorotrichloroethene c2fcl3  
226 C2Cl4 Tetrachloroethylene c2cl4  
227 SbCl5 Antimony pentachloride sbcl5  
228 IF5 pentafluoroiodine if5  
229 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
230 C7H8 cycloheptatriene cht  
231 C7H8 Quadricyclane qucy  
232 C7H16 2-methylhexane 2mhex  
233 C6H13N 2-Methylpiperidine pip2m  
234 C6H13N cyclohexanamine cham  
235 C4H2O3 Maleic Anhydride malan  
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 CF3COCl trifluoroacetyl chloride cf3cocl  
242 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
243 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
244 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
245 CCl3CHCl2 pentachloroethane ccl3chcl2  
246 CH3C6H4CH3 paraxylene pxylene  
247 C6H5CN phenyl cyanide phcn  
248 C4O4-- squarate dianion c4o4--  
249 C4H4N2O2 Uracil uracil  
250 C6H12O2 Methyl pivalate c598981  
251 C6H12O2 Hexanoic acid hexa  
252 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
253 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
254 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
255 IF7 Iodine heptafluoride if7  
256 C6H4F2 metadifluorobenzene mdfb  
257 C6N4- tetracyanoethylene anion tcne-  
258 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
259 C3F8 perfluoropropane c3f8  
260 Fe(CO)5 Iron pentacarbonyl ipc  
261 Fe(C5H5)2 ferrocene fecp2  
262 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
263 C12H8 Acenaphthylene acenaph  
264 C14H10 Phenanthrene phenanthrene  
265 C18H12 Tetracene tetracene