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List of which calculations are completed at HSEh1PBE /cc-pVTZ

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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 Cu Copper atom 2SKh
21 LiH Lithium Hydride 1ΣC∞v
22 LiH- lithium hydride anion 2ΣC∞v
23 LiH+ lithium hydride cation 2ΣC∞v
24 NaH sodium hydride 1ΣC∞v
25 NaH- sodium hydride anion 2ΣC∞v
26 NaH+ sodium hydride cation 2ΣC∞v
27 CuH Copper monohydride 1ΣC∞v
28 Be Beryllium atom 1SKh
29 Be+ Beryllium atom cation 2SKh
30 Mg Magnesium atom 1SKh
31 Mg+ Magnesium atom cation 2SKh
32 Ca Calcium atom 1SKh
33 Zn Zinc atom 1SKh
34 BeH beryllium monohydride 2ΣC∞v
35 BeH- berylium monohydride anion 1ΣC∞v
36 BeH+ beryllium monohydride cation 1ΣC∞v
37 MgH magnesium monohydride 2ΣC∞v
38 MgH- magnesium monohydride anion 1ΣC∞v
39 MgH+ magnesium monohydride cation 1ΣC∞v
40 CaH Calcium monohydride 2ΣC∞v
41 CaH+ Calcium monohydride cation 2ΣC∞v
42 TiH Titanium monohydride 4ΦC∞v
43 ZnH Zinc monohydride 2ΣC∞v
44 ZnH+ Zinc, protonated   
45 BeH2 beryllium dihydride 1ΣgD∞h
46 BeH2+ Beryllium dihydride cation 2ΣC∞v
47 BeH2+ Beryllium dihydride cation 2ΣuD∞h
48 BeH2+ Beryllium dihydride cation   
49 MgH2 magnesium dihydride 1ΣgD∞h
50 ZnH2 Zinc hydride 1ΣgD∞h
51 B Boron atom 2PKh
52 B Boron atom 4PKh
53 B+ Boron atom cation 1SKh
54 Al Aluminum atom 2PKh
55 Al- Aluminum atom anion 3PKh
56 Al+ Aluminum atom cation 1SKh
57 Sc Scandium atom 2DKh
58 Sc+ Scandium cation 3DKh
59 Ga Gallium atom 2P 
60 Ga- Gallium atom anion 3POh
61 Ga+ Gallium atom cation 1S 
62 BH Boron monohydride 1ΣC∞v
63 BH Boron monohydride 3ΠC∞v
64 BH- boron monohydride anion 2ΠC∞v
65 BH- boron monohydride anion 4ΣC∞v
66 BH+ boron monohydride cation 2ΣC∞v
67 AlH aluminum monohydride 1ΣC∞v
68 AlH- aluminum monohydride anion 2ΠC∞v
69 AlH+ aluminum monohydride cation 2ΣC∞v
70 ScH Scandium monohydride 1ΣC∞v
71 ScH+ Scandium monohydride cation 2ΣC∞v
72 GaH Gallium monohydride 1ΣC∞v
73 GaH+ Gallium monohydride cation 2ΣC∞v
74 BH2 boron dihydride 2A1C2v
75 BH2- boron dihydride anion 3B1C2v
76 BH2- boron dihydride anion 1A1C2v
77 BH2+ Boron dihydride cation 1ΣgD∞h
78 AlH2 aluminum dihydride 2A1C2v
79 AlH2- aluminum dihydride anion 1A1C2v
80 AlH2+ aluminum dihydride cation 1ΣgD∞h
81 BH3 boron trihydride 1A1'D3h
82 BH3+ boron trihydride cation 2B2C2v
83 BH3+ boron trihydride cation  C2v
84 AlH3 aluminum trihydride 1A1'D3h
85 AlH3- aluminum trihydride anion 2A2"D3h
86 AlH3- aluminum trihydride anion  C3v
87 AlH3+ aluminum trihydride cation 2ED3h
88 ScH3 Scandium trihydride 1A1'D3h
89 ScH3 Scandium trihydride 1A1C3v
90 GaH3 Gallium trihydride 1A1'D3h
91 BH4 borohydride 2B2C2v
92 BH4- borohydride anion 1A1Td
93 AlH4- Aluminum tetrahydride anion 1A1Td
94 C Carbon atom 3P0Kh
95 C Carbon atom 3P1Kh
96 C- Carbon atom anion 2DKh
97 C+ Carbon atom cation 2PKh
98 Si Silicon atom 3PKh
99 Si Silicon atom 1SKh
100 Si- Silicon atom anion 4SKh
101 Si+ Silicon atom cation 2PKh
102 Ti Titanium atom 3FKh
103 Ge Germanium atom 3PKh
104 Ge- Germanium anion 4SKh
105 Ge+ Germanium cation 2PKh
106 CH Methylidyne 2Π1/2C∞v
107 CH- methylidyne anion 3ΣC∞v
108 SiH Silylidyne 2ΠC∞v
109 SiH- silicon monohydride anion 3ΣC∞v
110 SiH+ silicon monohydride cation 1ΣC∞v
111 GeH germylidene 2ΠC∞v
112 GeH+ Germaniun monohyrdide cation 1ΣC∞v
113 CH2 Methylene 3B1C2v
114 CH2 Methylene 3ΣGD∞h
115 CH2 Methylene 1A1C2v
116 CH2- methylene anion 2B1C2v
117 CH2+ methylene cation 2A1C2v
118 CH2+ methylene cation 2ΠD∞h
119 SiH2 silicon dihydride 1A1C2v
120 SiH2 silicon dihydride 3B1C2v
121 SiH2- silicon dihydride anion 2B1C2v
122 SiH2+ silicon dihydride cation 2A1C2v
123 GeH2 germylene 1A1C2v
124 GeH2- germylene anion 2B1C2v
125 CH3 Methyl radical 2A1D3h
126 CH3- methyl anion 1A1C3v
127 CH3+ methyl cation 1A1'D3h
128 SiH3 Silyl radical 2A1C3v
129 SiH3- Silyl anion 1A1C3v
130 SiH3+ Silyl cation 1A1'D3h
131 GeH3 Germyl radical 2A1C3v
132 GeH3+ germyl cation 1A1'D3h
133 CD4 methane-d4 1A1Td
134 CH2D2 methane-d2 1A1C2v
135 CH3D methane-d 1A1C3v
136 CH4 Methane 1A1Td
137 CH4- Methane anion 2A1Td
138 CH4- Methane anion 2A1C3v
139 CH4+ Methane cation 2B1C2v
140 CHD3 methane-d3 1A1C3v
141 SiH2D2 silane-d2   
142 SiH4 Silane 1A1Td
143 SiH4+ Silane cation 2B1C2v
144 GeH4 Germane 1A1Td
145 SiH5+ Silane, protonated   
146 N Nitrogen atom 4SKh
147 N Nitrogen atom 2DKh
148 N+ Nitrogen atom cation 3PKh
149 P Phosphorus atom 4SKh
150 V Vanadium atom 4FKh
151 V+ Vanadium atom cation 5DKh
152 As Arsenic atomic 4SKh
153 As- Arsenic anion 3PKh
154 As+ Arsenic cation 3PKh
155 NH Imidogen 3Σ-C∞v
156 NH- Imidogen anion 2ΠC∞v
157 NH+ imidogen cation 2ΠC∞v
158 PH phosphorus monohydride 3Σ-C∞v
159 PH phosphorus monohydride 1ΔC∞v
160 PH- phosphorus monohydride anion 2ΠC∞v
161 PH+ phosphorus monohydride cation 2ΠC∞v
162 AsH Arsenic monohydride 3ΣC∞v
163 AsH Arsenic monohydride 1ΣC∞v
164 AsH+ Arsenic monohydride cation 2ΠC∞v
165 ND2 Amidogen-d2 2B1C2v
166 NH2 Amino radical 2B1C2v
167 NH2- amino anion 1A1C2v
168 NH2+ Amino cation 3B1C2v
169 NH2+ Amino cation 1A1C2v
170 PH2 Phosphino radical 2B1C2v
171 PH2- Phosphino anion 1A1C2v
172 PH2+ Phosphino cation 1A1C2v
173 AsH2 Arsenic dihydride 2A1C2v
174 AsH2+ Arsenic dihydride cation 1A1C2v
175 ND3 Ammonia-d3 1A1C3v
176 NH3 Ammonia 1A1C3v
177 NH3- Ammonia anion 2A1C3v
178 NH3+ ammonia cation 2A2"D3h
179 PH3 Phosphine 1A1C3v
180 PH3+ Phosphine cation 2A1C3v
181 AsH3 Arsine 1A1C3v
182 AsH3+ Arsine cation 2A1C3v
183 AsH4+ Arsonium   
184 NH4 Ammonium radical   
185 NH4+ ammonium cation 1A1Td
186 PH4 Phosphoranyl radical   
187 PH4+ phosphonium cation   
188 O Oxygen atom 3SKh
189 O+ Oxygen atom cation 4SKh
190 S Sulfur atom 3PKh
191 S Sulfur atom   
192 S- Sulfur atom anion 2PKh
193 S+ Sulfur atom cation 4SKh
194 Se Selenium atom 3PKh
195 Se- Selenium atom anion 2PKh
196 Se+ Selenium atom cation 4SKh
197 DO Hydroxyl-d 2ΠC∞v
198 OH Hydroxyl radical 2ΠC∞v
199 OH- hydroxide anion 1ΣC∞v
200 OH+ hydoxyl cation 3ΣC∞v
201 DS Mercapto-d 2ΠC∞v
202 HS Mercapto radical 2ΠC∞v
203 HS- mercapto anion 1ΣC∞v
204 HS+ sulfur monohydride cation 3ΣC∞v
205 CrH Chromium hydride 6ΣC∞v
206 CrH+ Chromium hydride cation 5ΣC∞v
207 HSe Selenium monohydride 2ΠC∞v
208 HSe- selenium monohydride anion 1ΣC∞v
209 HSe+ selenium monohydride cation 3ΣC∞v
210 D2O Deuterium oxide 1A1C2v
211 H2O Water 1A1C2v
212 H2O- water anion 2A1C2v
213 H2O- water anion 2A'Cs
214 H2O+ water cation 2B1C2v
215 HDO Water-d1 1A1C2v
216 D2S Hydrogen sulfide-d2 1A1C2v
217 H2S Hydrogen sulfide 1A1C2v
218 H2S- Hydrogen sulfide anion 2A'Cs
219 H2S+ Hydrogen sulfide cation 2B1C2v
220 H2Se Hydrogen selenide 1A1C2v
221 H2Se+ Hydrogen selenide cation 2B1C2v
222 H3O+ hydronium cation 1A1C3v
223 H3S+ Sulfonium cation 1A1C3v
224 H3Se+ Hydrogen Selenide, protonated 1A1C3v
225 F Fluorine atom 2PKh
226 F- Fluorine atom anion 1SKh
227 F+ Fluorine atom cation 3SKh
228 F+ Fluorine atom cation 1DKh
229 Cl Chlorine atom 2PKh
230 Cl- Chlorine atom anion 1SKh
231 Cl+ Chlorine atom cation 3PKh
232 Cl+ Chlorine atom cation 1DKh
233 Br Bromine atom 2PKh
234 Br- Bromine atom anion 1SKh
235 Br+ Bromine atom cation 3PKh
236 DF Hydrofluoric acid-d 1ΣC∞v
237 HF Hydrogen fluoride 1ΣC∞v
238 HF- hydrogen fluoride anion 2ΣC∞v
239 HF+ hydrogen fluoride cation 2ΠC∞v
240 DCl Hydrochloric acid-d 1ΣC∞v
241 HCl Hydrogen chloride 1ΣC∞v
242 HCl- hydrogen chloride anion 2ΣC∞v
243 HCl+ hydrogen chloride cation 2ΠC∞v
244 HBr hydrogen bromide 1ΣC∞v
245 HBr- hydrogen bromide anion 2ΣC∞v
246 HBr+ hydrogen bromide cation 2ΠC∞v
247 H2F+ dihydrogen fluoride cation 1A1C2v
248 H2Cl+ dihydrogen monochloride cation 1A1C2v
249 H2Br+ protonated hydrogen bromide 2A1C2v
250 Ne Neon atom 1SKh
251 Ne Neon atom   
252 Ne+ Neon atom cation 2PKh
253 Ar Argon atom 1SKh
254 Fe Iron atom 5DKh
255 Kr Krypton atom 1SKh
256 Kr+ Krypton cation 2PKh
257 HeLi+ Helium Lithium cation   
258 NeH neon hydrogen 2ΣC∞v
259 ArH+ Argon hydride cation 1ΣC∞v
260 KrH+ Protonated Krypton 1ΣC∞v
261 H2Ar H2 Ar dimer 1ΣC∞v
262 Li2 Lithium diatomic 1ΣgD∞v
263 Li2 Lithium diatomic 3ΣuD∞v
264 Li2- lithium diatomic anion 2ΣuD∞h
265 Li2+ lithium diatomic cation 2ΣgD∞h
266 NaLi lithium sodium 1ΣC∞v
267 NaLi- lithium sodium anion 2ΣC∞v
268 NaLi+ lithium sodium cation 2ΣC∞v
269 Na2 Sodium diatomic 1ΣgD∞h
270 Na2- sodium diatomic anion 2ΣuD∞h
271 Na2+ sodium diatomic cation 2ΣgD∞h
272 Cu2 Copper diatomic 1ΣgD∞h
273 LiBe Lithium Beryllium 2ΣC∞v
274 LiMg Lithium magnesium 2ΣC∞v
275 NaBe Sodium Beryllium 2ΣC∞v
276 NaMg Sodium Magnesium 2ΣC∞v
277 Be2 Beryllium diatomic 1ΣgD∞h
278 Be2 Beryllium diatomic 3ΠgD∞h
279 Be2- Beryllium diatomic anion 2ΠuD∞h
280 Be2+ Beryllium diatomic cation 2ΣuD∞h
281 BeMg Beryllium Magnesium 1ΣC∞v
282 Mg2 Magnesium diatomic 1ΣgD∞h
283 Mg2- magnesium diatomic anion 2ΠUD∞h
284 Mg2+ magnesium diatomic cation 2ΣuD∞h
285 Ca2 Calcium diatomic 1ΣGD∞h
286 LiB Lithium boride 3ΠC∞v
287 LiAl Lithium Aluminum   
288 NaAl Sodium aluminum 1ΣC∞v
289 BeB Beryllium monoboride 2ΠC∞v
290 B2 Boron diatomic 3ΣgD∞h
291 B2 Boron diatomic 1ΣgD∞h
292 B2 Boron diatomic 5ΣuD∞h
293 B2- Boron diatomic anion 4ΣgD∞h
294 B2+ Boron diatomic cation 2ΠD∞h
295 BAl Boron Aluminum 3ΣC∞v
296 Al2 Aluminum diatomic 3ΣgD∞h
297 Al2- aluminum diatomic anion 4ΣgD∞h
298 Al2+ aluminum diatomic cation 2ΣgD∞h
299 BGa Boron Gallium 3ΣC∞v
300 AlGa Aluminum Gallium 3ΣC∞v
301 AlGa Aluminum Gallium 1ΣC∞v
302 Ga2 Gallium diatomic 3Piu 
303 HBBH Diborane(2) 3ΣGD∞h
304 LiBH4 Lithium borohydride 1A1C3v
305 B2H4 Diborane(4) D2d 1A1D2d
306 HBHHBH Diborane(4) C2V 1A1C2v
307 B2H6 Diborane 1AgD2h
308 B2H6+ Diborane cation   
309 Al2H6 dialane 1AGD2h
310 Ga2H6 digallane 1AGD2h
311 LiC Lithium Carbide 4ΣC∞v
312 BeC Beryllium Carbide 3Σ-C∞v
313 BeC Beryllium Carbide   
314 CaC Calcium monocarbide   
315 BC boron monocarbide 4Σ-C∞v
316 BC- boron monocarbide anion 3ΠuC∞v
317 BC- boron monocarbide anion 1Σg+C∞v
318 BC+ boron monocarbide cation 3ΣC∞v
319 BC+ boron monocarbide cation 1ΣC∞v
320 AlC Aluminum carbide 4ΣC∞v
321 BSi Boron silicide 4ΣC∞v
322 BSi Boron silicide 2ΣC∞v
323 C2 Carbon diatomic 1Σg+D∞h
324 C2 Carbon diatomic 3Σg- 
325 C2- carbon diatomic anion 2ΣgD∞h
326 C2+ carbon diatomic cation 4ΣgD∞h
327 SiC silicon monocarbide 3ΣC∞v
328 SiC silicon monocarbide 1ΣC∞v
329 SiC- silicon monocarbide anion 2ΣgC∞v
330 SiC+ silicon monocarbide cation 2ΠC∞v
331 Si2 Silicon diatomic 3ΣgD∞h
332 Si2 Silicon diatomic 1ΣgD∞h
333 Si2- silcon diatomic anion 2ΣgD∞h
334 Si2+ silcon diatomic cation 2ΠD∞h
335 GeC Germanium monocarbide 1ΣC∞v
336 GeC Germanium monocarbide   
337 SiGe Silicon Germanium   
338 Ge2 Germanium diatomic 3ΣgD∞h
339 Ge2 Germanium diatomic 1ΣGD∞h
340 C2H Ethynyl radical 2ΣC∞v
341 C2H- Ethynyl anion 1ΣC∞v
342 C2H+ Ethynyl cation 3ΠC∞v
343 ZnCH2 Zinc methylene 3B1C2v
344 ZnCH2 Zinc methylene 1A1C2v
345 ZnCH2 Zinc methylene 1A'Cs
346 C2H2 Acetylene 1ΣgD∞h
347 C2H2+ acetylene cation 2ΠuD∞h
348 C2H2+ acetylene cation   
349 CCH2 vinylidene 3B2C2v
350 H2CC- vinylidene anion   
351 HCCH- acetylene anion   
352 HCCH- acetylene anion   
353 Si2H2 disilyne   
354 Si2H2 disilyne   
355 Si2H2 disilyne   
356 Si2H2 disilyne   
357 CH3Li methyl lithium 1A1C3v
358 ZnCH3 Zinc monomethyl 2A1C3v
359 CH2BH methyleneborane 1A1C2v
360 C2H3 vinyl 2A'Cs
361 C2H3- vinyl anion 1A'Cs
362 C2H3+ vinyl cation 1A1C2V bridging H
363 C2H3+ vinyl cation 1A1C2V HCCH2
364 C2H4 Ethylene 1AgD2h
365 C2H4- Ethylene anion 2B2gD2h
366 C2H4- Ethylene anion 2AgC2h
367 C2H4+ Ethylene cation 2B3uD2h
368 C2H4+ Ethylene cation 2B3D2
369 CH3CH methylmethylene 3A"Cs
370 CH2SiH2 silaethylene 1A1C2v
371 Si2H4 Disilene   
372 Si2H4 Disilene   
373 Si2H4 Disilene   
374 CH3BH2 methylborane 1A'Cs
375 C2H5 Ethyl radical 2A'Cs
376 C2H5- Ethyl anion 1A'Cs
377 C2H6 Ethane 1A1gD3d
378 C2H6 Ethane 1A1'D3h
379 C2H6+ ethane cation 2BgC2h
380 C2H6+ ethane cation 2AgCi
381 CH3SiH3 methyl silane 1A1C3
382 Si2H6 disilane 1EuD3d
383 GeH3CH3 methyl germane 1A1C3v
384 C2H7+ Ethane, protonated 1AC2
385 LiN Lithium Nitride 3ΣC∞v
386 LiP Lithium monophosphide   
387 LiP Lithium monophosphide   
388 BeN Beryllium mononitride 4ΣC∞v
389 BeN Beryllium mononitride 2ΠC∞v
390 BeN- Beryllium mononitride anion 1ΣC∞v
391 BeN+ Beryllium mononitride cation 3ΣC∞v
392 BeN+ Beryllium mononitride cation 1ΣC∞v
393 MgN Magnesium Nitride   
394 MgN Magnesium Nitride   
395 BN- boron nitride anion 2ΣC∞v
396 AlN- aluminum mononitride anion 2ΣC∞v
397 AlN+ aluminum mononitride cation 2ΠC∞v
398 BP Boron monophosphide 3ΠC∞v
399 BP Boron monophosphide 1ΣC∞v
400 AlP Aluminum monophosphide 3ΣC∞v
401 AlP Aluminum monophosphide 3ΠC∞v
402 AlP Aluminum monophosphide 1ΣC∞v
403 GaN Gallium mononitride 3ΠC∞v
404 GaN Gallium mononitride 1ΣC∞v
405 GaP Gallium monophosphide 3ΣC∞v
406 GaP Gallium monophosphide 1ΣC∞v
407 GaAs Gallium arsenide 3Π 
408 GaAs Gallium arsenide 1Σ 
409 BN boron nitride 3ΠC∞v
410 BN boron nitride 1ΣC∞v
411 BN+ boron nitride cation 2ΠC∞v
412 AlN Aluminum nitride 3ΠiC∞v
413 CN Cyano radical 2ΣC∞v
414 CN- cyanide anion 1ΣC∞v
415 CN+ Cyano cation 1ΣC∞v
416 CP Carbon monophosphide 2ΣC∞v
417 CP- carbon monophosphide anion 1ΣC∞v
418 CP+ carbon monophosphide cation 3ΣC∞v
419 SiN Silicon nitride 2ΣC∞v
420 SiN- silicon mononitride anion 1ΣC∞v
421 SiN+ silicon mononitride cation 3ΠC∞v
422 SiP Silicon monophosphide 2ΠC∞v
423 SiP- Silicon monophosphide anion 1ΣC∞v
424 SiP+ Silicon monophosphide cation 3ΣC∞v
425 SiP+ Silicon monophosphide cation 1ΣC∞v
426 TiN Titanium mononitride 2ΣC∞v
427 N2 Nitrogen diatomic 1ΣgD∞h
428 N2 Nitrogen diatomic   
429 N2- nitrogen diatomic anion 2ΠgD∞h
430 N2+ diatomic nitrogen cation 2ΣgD∞h
431 PN Phosphorus mononitride 1ΣC∞v
432 PN- phosphorus nitride anion 2ΠC∞v
433 PN+ phosphorus nitride cation 2ΠC∞v
434 P2 Phosphorus diatomic 1ΣgD∞h
435 P2- phosphorus diatomic anion 2ΠgD∞h
436 P2+ phosphorus diatomic cation 2ΠUD∞h
437 AsN Arsenic mononitride 1ΣC∞v
438 AsP Arsenic monophosphide 1ΣC∞v
439 HNB hydrogen nitrogen boron 2ΣC∞v
440 HNC hydrogen isocyanide 1ΣC∞v
441 HCN Hydrogen cyanide 1ΣC∞v
442 HCN+ hydrogen cyanide cation 2ΠC∞v
443 HNC+ hydrogen isocyanide cation   
444 HCP Phosphaethyne 1ΣC∞v
445 HCP+ Phosphaethyne cation   
446 NNH Dinitrogen monohydride 2A'Cs
447 NNH+ Dinitrogen monohydride cation 1ΣC∞v
448 HPO Hydrogen phosphorus oxide 1A'Cs
449 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
450 LiNH2 lithium amide   
451 HBNH Boranimine 1ΣC∞v
452 CNH2 Aminomethylidyne radical 2B2C2v
453 H2CN Dihydrogen cyanide radical 2B2C2v
454 HCNH methyleneazane 2A'CS cis
455 HCNH methyleneazane 2A'CS trans
456 H2NN Isodiazene   
457 N2H2 (E)-diazene 1AgC2h
458 N2H2 (Z)-Diazene 1A1C2v
459 N2H2+ trans-diazene cation 2AGC2h
460 CH2NH Methanimine 1A'Cs
461 CH2NH+ Methanimine cation   
462 CHNH2 aminomethylene   
463 CHNH2+ Aminocarbene cation   
464 CH2PH Phosphaethene 1A'Cs
465 BH2NH2 Boranamine   
466 CH2NH2+ methyleneamine cation 1A1C2v
467 N2H4 Hydrazine 1AC2
468 N2H4+ hydrazine cation 2AGC2h
469 P2H4 Diphosphine 1AC2
470 CH3NH2 methyl amine 1A'Cs
471 CH3NH2+ methyl amine cation 2A'Cs
472 CH3PH2 Methyl phosphine 1A'Cs
473 SiH3NH2 Silane, amino   
474 N2H5+ protonated hydrazine 1A'Cs
475 BH3PH3 borane phosphine   
476 BH3NH3 borane ammonia 1A1C3v
477 CH3NH3 methyl ammonium radical 2A1C3v
478 CH3PH3+ methyl phosphine, protonated 1A1C3v
479 NH3NH3 Ammonia Dimer 1AgC2h
480 NH3NH3 Ammonia Dimer 1A'Cs
481 N2H7+ ammonia ammonium dimer   
482 LiO lithium oxide 2ΣC∞v
483 LiO- lithium oxide anion 1ΣC∞v
484 LiO+ lithium oxide cation 3ΣC∞v
485 LiO+ lithium oxide cation 1ΣC∞v
486 LiS Lithium monosulfide 2ΠC∞v
487 LiS+ Lithium sulfide cation 3ΣC∞v
488 NaO sodium monoxide 2ΣC∞v
489 NaO- sodium oxide anion 1ΣC∞v
490 NaO+ sodium oxide cation 3ΣC∞v
491 NaS Sodium sulfide 2ΠC∞v
492 CuO Copper Monoxide 2ΠC∞v
493 LiSe Lithium monoselenide   
494 BeO beryllium oxide 1ΣC∞v
495 BeO- Beryllium monoxide anion 2ΣC∞v
496 BeO+ Beryllium monoxide cation 2ΠC∞v
497 BeS beryllium sulfide 1ΣC∞v
498 MgO magnesium oxide 1Σ+C∞v
499 MgO- magnesium oxide anion 2ΣC∞v
500 MgO+ magnesium oxide cation 2ΠC∞v
501 CaO Calcium monoxide 1ΣC∞v
502 MgS magnesium sulfide 1ΣC∞v
503 MgS- magnesium sulfide anion 2ΣC∞v
504 MgS+ magnesium sulfide cation 2ΠC∞v
505 CaS Calcium sulfide 1ΣC∞v
506 ZnO zinc monoxide 1ΣC∞v
507 BeS- Beryllium monosulfide anion 2ΣC∞v
508 BeS+ Beryllium monosulfide cation 2ΠC∞v
509 BO boron monoxide 2ΣC∞v
510 BO- boron monoxide anion 1ΣC∞v
511 AlO Aluminum monoxide 2ΣC∞v
512 AlO- Aluminum monoxide anion 1ΣC∞v
513 AlO+ aluminum monoxide cation 1ΣC∞v
514 BS boron sulfide 2ΣC∞v
515 BS- boron monosulfide anion 1ΣC∞v
516 BS+ boron monosulfide cation 1ΣC∞v
517 AlS Aluminum sulfide 2ΣC∞v
518 AlS- aluminum monosulfide anion 1ΣC∞v
519 AlS+ aluminum monosulfide cation 1ΣC∞v
520 ScO Scandium monoxide 2ΣC∞v
521 GaO Gallium monoxide 2ΣC∞v
522 GaS Gallium monosulfide   
523 BO+ boron monoxide cation 1ΣC∞v
524 CO Carbon monoxide 1ΣC∞v
525 CO Carbon monoxide 3ΠC∞v
526 CO- carbon monoxide anion 2ΠC∞v
527 CO+ carbon monoxide cation 2ΣC∞v
528 CS carbon monosulfide 1ΣC∞v
529 CS- carbon monosulfide anion 2ΠC∞v
530 CS+ carbon monosulfide cation 2ΣC∞v
531 SiO Silicon monoxide 1ΣC∞v
532 SiO- silicon monoxide anion 2ΠC∞v
533 SiO+ silicon monoxide cation 2ΣC∞v
534 SiS silicon monosulfide 1ΣC∞v
535 SiS- silicon monosulfide anion 2ΠC∞v
536 SiS+ silicon monosulfide cation 2ΣC∞v
537 TiO Titanium monoxide 3ΔC∞v
538 CSe Carbon monoselenide 1ΣC∞v
539 CSe- Carbon monoselenide anion 2ΠC∞v
540 CSe+ Carbon monoselenide cation 2ΣC∞v
541 GeO Germanium monoxide 1ΣC∞v
542 GeO+ Germanium monoxide cation 2ΣC∞v
543 GeS Germanium monosulfide 1ΣC∞v
544 SiSe Silicon Monoselenide   
545 SiSe+ Silicon Monoselenide cation   
546 GeSe Germanium monoselenide   
547 NO Nitric oxide 2ΠC∞v
548 NO- nitric oxide anion 3ΣC∞v
549 NO- nitric oxide anion 1ΔC∞v
550 NO+ nitric oxide cation 1ΣC∞v
551 NS Mononitrogen monosulfide 2ΠC∞v
552 NS- nitrogen sulfide anion 3ΣC∞v
553 NS- nitrogen sulfide anion 1ΣC∞v
554 NS+ nitrogen sulfide cation 1ΣC∞v
555 PO Phosphorus monoxide 2ΠC∞v
556 PO- phosphorus monoxide anion 3ΣC∞v
557 PO+ phosphorus monoxide cation 1ΣC∞v
558 PS phosphorus sulfide 2ΣC∞v
559 PS- phosphorus monosulfide anion 3ΣC∞v
560 PS+ phosphorus monosulfide cation 1ΣC∞v
561 VO Vanadium monoxide 4Σ- 
562 NSe Nitrogen monoselenide 2ΠC∞v
563 AsS Arsenic monosulfide 2ΠC∞v
564 PSe Phosphorus monoselenide 2ΠC∞v
565 AsSe Arsenic monoselenide 2ΠC∞v
566 O2 Oxygen diatomic 3ΣgD∞h
567 O2 Oxygen diatomic 1ΔgD∞h
568 O2- oxygen diatomic anion 2ΠD∞h
569 O2-- dioxygen dianion   
570 O2+ diatomic oxygen cation 2ΠgD∞h
571 SO Sulfur monoxide 3ΣC∞v
572 SO Sulfur monoxide 1ΣC∞v
573 SO- sulfur monoxide anion 2ΠC∞v
574 SO+ sulfur monoxide cation 2ΠC∞v
575 S2 Sulfur diatomic 3ΣgD∞h
576 S2- sulfur diatomic anion 2ΠD∞h
577 S2+ sulfur diatomic cation 2ΠD∞h
578 SeO Selenium monoxide 3ΣC∞v
579 SeO- selenium monoxide anion 2ΠC∞v
580 SeO+ selenium monoxide cation 2ΠC∞v
581 SeS Selenium monosulfide 3ΣC∞v
582 SeS- selenium monosulfide anion 2ΠC∞v
583 SeS+ selenium monosulfide cation 2ΠC∞v
584 Se2 Selenium diatomic 3ΣgD∞h
585 Se2- selenium diatomic anion 2ΠD∞h
586 Se2+ selenium diatomic cation 2ΠgD∞h
587 LiOH lithium hydroxide 1ΣC∞v
588 NaOH sodium hydroxide 1ΣC∞v
589 BeOH beryllium monohydroxide 2A'Cs
590 BeOH beryllium monohydroxide 2ΣC∞v
591 MgOH magnesium hydroxide 2A'Cs
592 CaOH Calcium monohydroxide 2Σ+C∞v
593 HBO Boron hydride oxide 1ΣC∞v
594 HBS hydrogen boron sulfide 1ΣC∞v
595 COH Hydroxymethylidyne   
596 COH+ Carbon Monoxide, protonated 1ΣC∞v
597 HCO Formyl radical 2A'Cs
598 HCO- formyl anion 1A'Cs
599 HCO+ Formyl cation 1ΣC∞v
600 HCS Thioformyl radical 2A'Cs
601 HNO Nitrosyl hydride 1A'Cs
602 HNO- Nitrosyl hydride anion 2A"Cs
603 HNO+ Nitrosyl hydride cation 2A'Cs
604 NOH Hydroxyimidogen 3A"Cs
605 NOH+ O-protonated nitric oxide 2A'Cs
606 HNS- Sulfur imide anion 2ACs
607 HO2 Hydroperoxy radical 2A"Cs
608 HO2- Hydroperoxy anion 1A'Cs
609 HO2+ Hydroperoxy cation 3A"Cs
610 HSO+ Sulfur Monoxide, S-protonated   
611 SOH Sulfur Hydroxide   
612 SOH+ Sulfur Monoxide, protonated   
613 HS2 Thiosulfeno radical 2A"Cs
614 H2CO Formaldehyde 1A1C2v
615 H2CO- formaldehyde anion 2A'Cs
616 H2CO- formaldehyde anion   
617 H2CO+ formaldehyde cation 2B2C2v
618 HOCH hydroxycarbene 1A'CS trans
619 HOCH hydroxycarbene 1A'CS cis
620 H2CS Thioformaldehyde 1A1C2v
621 H2CS- thioformaldehyde anion   
622 H2CS- thioformaldehyde anion   
623 H2CS+ thioformaldehyde cation 2B2C2v
624 H2CSe Selenoformaldehyde   
625 H2NO nitroxide 2B1C2v
626 H2NO nitroxide 2A'Cs
627 H2O2 Hydrogen peroxide 1AC2
628 H2O2 Hydrogen peroxide 1AgC2h
629 H2O2+ Hydrogen peroxide cation 2A1C2v
630 H2OO water oxide   
631 HOSH hydrogen thioperoxide   
632 H2S2 Disulfane 1AC2
633 H2S2+ hydrogen disulfide cation 2BgC2h
634 H2Se2 hydrogen diselenide   
635 CH2OH Hydroxymethyl radical 2AC1
636 CH2OH+ hydroxymethyl cation 1A'Cs
637 CH3O Methoxy radical 2A'C1
638 CH3O- methoxy anion 1A1C3v
639 CH3O+ Methoxy cation 3A1C3v
640 CH3S thiomethoxy 2A'C3v
641 H2CSH+ Thioformaldehyde, protonated 1A'Cs
642 NH2OH hydroxylamine 1A'Cs
643 NH2OH+ Hydroxylamine cation   
644 NH3O Ammonia Oxide 1A1C3v
645 H2POH Phosphinous acid 1A1'CS trans
646 H2POH Phosphinous acid 1A1'CS cis
647 H3PO Phosphine oxide 1A1C3v
648 NH2SH Thiohydroxylamine   
649 NH2SH Thiohydroxylamine   
650 NH3S sulfidoazane   
651 H3O2+ hydrogen peroxide, protonated 1A'Cs
652 CH3OH Methyl alcohol 1A'Cs
653 CH3OH- Methyl alcohol anion 2A'Cs
654 CH3OH- Methyl alcohol anion 2A'CS eclipsed
655 CH3OH+ Methyl alcohol cation 2A"Cs
656 CH3OH+ Methyl alcohol cation 2AC1
657 CH3SH Methanethiol 1A'Cs
658 CH3SH+ Methanethiol cation 2A"Cs
659 SiH3OH silanol   
660 CH3SeH Methane selenol 1A'Cs
661 NH2OH2+ protonated hydroxylamine   
662 NH3OH+ N-protonated hydroxylamine   
663 H2OH2O water dimer 1A'Cs
664 CH3OH2+ Methanol, protonated 1A'Cs
665 CH3SH2+ protonated methylsulfide 1A'Cs
666 H2ONH3 Water Ammonia Dimer 1A'C1
667 H5O2+ Dihydroxonium ion 1AC2
668 LiF lithium fluoride 1ΣC∞v
669 LiCl lithium chloride 1ΣC∞v
670 LiCl- lithium chloride anion 2ΣC∞v
671 LiCl+ lithium chloride cation 2ΠC∞v
672 NaF sodium fluoride 1ΣC∞v
673 NaF- sodium fluoride anion 2ΣC∞v
674 NaF+ sodium fluoride cation 2ΣC∞v
675 NaCl Sodium Chloride 1ΣC∞v
676 NaCl- sodium chloride anion 2ΣC∞v
677 NaCl+ sodium chloride cation 2ΠC∞v
678 CuF Copper monofluoride 1ΣC∞v
679 LiBr Lithium Bromide 1ΣC∞v
680 LiBr- lithium bromide anion 2ΣC∞v
681 LiBr+ lithium bromide cation 2ΠC∞v
682 CuCl Copper monochloride 1ΣC∞v
683 NaBr Sodium Bromide 1ΣC∞v
684 NaBr- sodium bromide anion 2ΣC∞v
685 NaBr+ sodium bromide cation 2ΠC∞v
686 LiF- lithium fluoride anion 2ΣC∞v
687 LiF+ lithium fluoride cation 2ΠC∞v
688 BeF Beryllium monofluoride 2ΣC∞v
689 BeF- Beryllium monofluoride anion 1ΣC∞v
690 BeF+ Beryllium monofluoride cation 1ΣC∞v
691 BeCl beryllium monochloride 2ΣC∞v
692 MgF Magnesium monofluoride 2ΣC∞v
693 MgF- magnesium fluoride anion 1ΣC∞v
694 MgF+ magnesium fluoride cation 1ΣC∞v
695 CaF Calcium monofluoride 2ΣC∞v
696 MgCl magnesium monochloride 2ΣC∞v
697 MgCl- magnesium monochloride anion 1ΣC∞v
698 MgCl+ magnesium monochloride cation 1ΣC∞v
699 CaCl calcium monochloride 2ΣC∞v
700 TiCl Titanium Monochloride 4ΣC∞v
701 ZnF Zinc monofluoride 2ΣC∞v
702 ZnCl Zinc monochloride 2ΣC∞v
703 CaBr Calcium monobromide   
704 BeCl- beryllium monochloride anion 1ΣC∞v
705 BeCl+ beryllium monochloride cation 1ΣC∞v
706 BF Boron monofluoride 1ΣC∞v
707 BF- Boron monofluoride anion 2ΠC∞v
708 BF+ Boron monofluoride cation 2ΣC∞v
709 AlF Aluminum monofluoride 1Σ+C∞v
710 AlF- Aluminum monofluoride anion 2ΠC∞v
711 AlF+ Aluminum monofluoride cation 2ΣC∞v
712 BCl boron monochloride 1ΣC∞v
713 BCl- boron monochloride anion 2ΠC∞v
714 BCl+ boron monochloride cation 2ΣC∞v
715 AlCl Aluminum monochloride 1ΣC∞v
716 AlCl- aluminum monochloride anion 2ΠC∞v
717 AlCl+ aluminum monochloride cation 2ΣC∞v
718 ScF Scandium monofluoride 1ΣC∞v
719 BBr Boron monobromide 1ΣC∞v
720 GaF Gallium monofluoride 1ΣC∞v
721 GaF+ Gallium monofluoride cation 2ΣC∞v
722 AlBr Aluminum monobromide   
723 GaCl Gallium monochloride 1ΣGC∞v
724 GaCl+ Gallium monochloride cation 2ΣC∞v
725 GaBr Gallium monobromide   
726 CF Fluoromethylidyne 2ΠC∞v
727 CF- carbon monofluoride anion 3ΣC∞v
728 CF+ carbon monofluoride cation 1ΣC∞v
729 CCl carbon monochloride 2ΠC∞v
730 CCl- carbon monochloride anion 3ΣC∞v
731 CCl+ carbon monochloride cation 1ΣC∞v
732 SiF silicon monofluoride 2ΠC∞v
733 SiF- silicon monofluoride anion 3ΣC∞v
734 SiF+ silicon monofluoride cation 1ΣC∞v
735 SiCl Clorosilylidyne 2ΠC∞v
736 SiCl- silicon monochloride anion 3ΣC∞v
737 SiCl+ silicon monochloride cation 1ΣC∞v
738 CBr Carbon monobromide 2ΠC∞v
739 GeF Germanium monofluoride 2ΠC∞v
740 GeF+ Germanium monofluoride cation 1ΣC∞v
741 GeCl Germanium monochloride 2ΠC∞v
742 GeCl+ Germanium monochloride cation   
743 SiBr Silicon monobromide 2ΠC∞v
744 SiBr+ Silicon monobromide cation   
745 NF nitrogen fluoride 3ΣC∞v
746 NF- nitrogen monofluorine anion 2ΠC∞v
747 NF+ nitrogen monofluoirde cation 2ΠC∞v
748 NCl nitrogen monochloride 3ΣC∞v
749 NCl- nitrogen monochloride anion 2ΠC∞v
750 NCl+ nitrogen monochloride cation 2ΠC∞v
751 PF phosphorus monofluoride 3ΣC∞v
752 PF- phosphorus monofluoride anion 2ΠC∞v
753 PF+ phosphorus monofluoride cation 2ΠC∞v
754 PCl phosphorus chloride 3ΣC∞v
755 PCl- phosphorus monochloride anion 2ΠC∞v
756 PCl+ phosphorus monochloride cation 2ΠC∞v
757 AsF Arsenic monofluoride 3ΣC∞v
758 AsF Arsenic monofluoride 1ΔC∞v
759 NBr nitrogen monobromide 3Σ-C∞v
760 AsCl Arsenic monochloride 3ΣC∞v
761 PBr Phosphorus monobromide   
762 FO Oxygen monofluoride 2ΠC∞v
763 FO- flourine oxide anion 1ΣC∞v
764 FO+ fluorine monoxide cation 3ΣC∞v
765 ClO Monochlorine monoxide 2ΠC∞v
766 ClO- chlorine monoxide anion 1ΣC∞v
767 ClO+ chlorine monoxide cation 3ΣC∞v
768 SF Monosulfur monofluoride 2ΠC∞v
769 SF- sulfur monofluoride anion 1ΣC∞v
770 SF+ sulfur monofluoride cation 3ΣC∞v
771 SCl sulfur monochloride 2ΠC∞v
772 SCl- sulfur monochloride anion 1ΣC∞v
773 SCl+ sulfur monochloride cation 3ΣgC∞v
774 BrO Bromine monoxide 2ΠC∞v
775 BrO- Bromine monoxide anion 1ΣC∞v
776 BrO+ Bromine monoxide cation   
777 SeF Selenium monofluoride 2ΠC∞v
778 SBr Sulfur monobromide radical   
779 SBr+ Sulfur monobromide cation   
780 SeCl Selenium monochloride 2ΠC∞v
781 SeBr Selenium monobromide   
782 BrCl Bromine monochloride 1ΣC∞v
783 F2 Fluorine diatomic 1ΣgD∞h
784 F2- flourine diatomic anion 2ΣuD∞h
785 F2+ flourine diatomic cation 2ΠgD∞h
786 ClF Chlorine monofluoride 1Σ+C∞v
787 ClF- clorine monofluoride anion 2ΣC∞v
788 ClF+ clorine monofluoride cation 2ΠC∞v
789 Cl2 Chlorine diatomic 1ΣgD∞h
790 Cl2- chlorine diatomic anion 2ΣuD∞h
791 Cl2+ chlorine diatomic cation 2ΠgD∞h
792 BrF Bromine monofluoride 1ΣC∞v
793 BrF- bromine fluoride anion 2ΣC∞v
794 BrF+ bromine fluoride cation 2ΠC∞v
795 BrCl- bromine chloride anion 2ΣC∞v
796 BrCl+ bromine chloride cation 2ΠC∞v
797 Br2 Bromine diatomic 1ΣgD∞h
798 Br2- bromine diatomic anion 2ΣuD∞h
799 Br2+ bromine diatomic cation 2ΠgD∞h
800 HCF Fluoromethylene 1A'Cs
801 HCF Fluoromethylene 3A"Cs
802 HCCl Chloromethylene 1A'Cs
803 HCCl Chloromethylene 3A"Cs
804 HSiF fluorosilylene   
805 HSiCl Chlorosilylene   
806 HSiBr monobromosilylene   
807 CHBr bromomethylene 1A'Cs
808 CHBr bromomethylene 3A"Cs
809 HOF Hypofluorous acid 1A'Cs
810 DOCl Hypochlorous acid-d 1A'Cs
811 HOCl hypochlorous acid 1A'Cs
812 HOCl+ hypochlorous acid cation   
813 HOBr Hypobromous acid 1A'Cs
814 HOBr+ Hypobromous acid cation 2A"Cs
815 F2H+ Fluorine, protonated 1A'Cs
816 FHF- Hydrogen difluoride anion 1ΣgD∞h
817 ClFH+ Chlorine fluoride, F-protonated   
818 FClH+ Chlorine fluoride, Cl-protonated   
819 Cl2H+ Chlorine, protonated 1A'Cs
820 CH2Br bromomethyl radical 2A'Cs
821 CH2Br bromomethyl radical   
822 CH2F fluoromethyl radical 2ACs
823 CH2F+ fluoromethyl cation   
824 CH2Cl+ chloromethyl cation   
825 CH2Cl chloromethyl radical 2A'Cs
826 CH2Cl chloromethyl radical 2B1C2v
827 NH2F monofluoroamine 1A'Cs
828 NH2Cl chloramine 1A'Cs
829 CH3F+ methyl fluoride cation   
830 CD3F methylfluoride-d3 1A1C3v
831 CH3F Methyl fluoride 1A1C3v
832 CD3Cl methyl chloride d3 1A1C3v
833 CH3Cl Methyl chloride 1A1C3v
834 CH3Cl+ Methyl chloride cation   
835 SiH3F monofluorosilane 1A1C3v
836 SiH3Cl chlorosilane 1A1C1
837 CH3Br methyl bromide 1A1C3v
838 GeH3F monofluorogermane   
839 GeH3Cl monochlorogermane   
840 SiH3Br bromosilane 1A1C3v
841 NH3Cl+ protonated monochloroammonia   
842 CH3ClH+ methyl chloride, protonated   
843 NH4Cl Ammonium chloride   
844 LiNe+ Lithium Neon cation   
845 Ne2 Neon diatomic 1ΣgD∞h
846 Ne2+ Neon diatomic cation 2ΣuD∞h
847 Ar2 Argon diatomic 1SgD∞h
848 Ar2+ Argon diatomic cation 2ΣuD∞h
849 Li3 Lithium trimer 2B2C2v
850 Li3+ Lithium trimer cation 1A1'D3h
851 C3 carbon trimer 1ΣgD∞h
852 C3 carbon trimer 1A1C2v
853 C3+ carbon trimer cation 2ΣuD∞h
854 SiC2 Silicon dicarbide   
855 C3H3 cyclopropenyl radical 2A'Cs
856 C3H3 Propargyl radical 2B1Cs
857 C3H3+ Propargyl cation 1A1C2v
858 C3H4 cyclopropene 1A1C2v
859 CH2CCH2 allene 1A1D2d
860 CH3CCH propyne 1A'C3v
861 C3H5 Allyl radical 2A2C2v
862 C3H5 Allyl radical 2A"Cs
863 C3H5+ Allyl cation 1A1C2v
864 CH3CHCH 1-propenyl radical 2A'Cs
865 Zn(CH3)2 dimethyl zinc 1A1'D3h
866 C3H6 Cyclopropane 1A1'D3h
867 CH2CHCH3 Propene 1A'Cs
868 C3H7 n-Propyl radical 2A"C1
869 C3H7+ cyclopropane, protonated   
870 CH3CHCH3 Isopropyl radical 2AC2
871 CH3CHCH3+ Isopropyl cation 1AC2
872 C3H8 Propane 1A1C2v
873 SiH2(CH3)2 dimethylsilane 1A1C2v
874 Si3H8 trisilane   
875 LiCN lithium cyanide 1ΣC*V LiCN
876 LiCN lithium cyanide 1A'Cs
877 LiCN lithium cyanide 1ΣC*V LiNC
878 NaCN Sodium Cyanide 1ΣC∞v
879 NaCN Sodium Cyanide 1ACs
880 NaCN Sodium Cyanide 1ΣC∞v
881 ZnCN Zinc monocyanide 2ΣC∞v
882 ZnNC Zinc isocyanide 2ΣC∞v
883 AlCN Aluminum monocyanide   
884 AlNC Aluminum isocyanide   
885 CN2 3H-Diazirin-3-ylidene 1A1C2v
886 CNN Diazocarbene   
887 NCN Cyanoimidogen 3ΣgD∞h
888 NCN Cyanoimidogen 1ΣgD∞h
889 N3 azide radical 2ΠgD∞h
890 N3+ azide cation 3ΣgD∞h
891 N3+ azide cation 3ΣC∞v
892 HCCN cyanomethylene 3A"Cs
893 HCCN cyanomethylene 3ΣC∞v
894 HCCN cyanomethylene   
895 HN3 hydrogen azide 1A'Cs
896 HN3+ Hydrazoic acid cation   
897 HNCNH diiminomethane 1AC2
898 CH2N2 diazirine 1A1C2v
899 CH2NN diazomethane 1A1C2v
900 NH2CN cyanamide 1A'Cs
901 NH2CN cyanamide 1A1C2v
902 HNNNH+ 1,2-Triazadienium   
903 NH2NN+ hydrazoic acid, protonated   
904 CH3CN Acetonitrile 1A1C3v
905 CH3CN- acetonitrile anion 2EC3v
906 CH3CN- acetonitrile anion 2A'Cs
907 CH3CN+ Acetonitrile cation 2EC3v
908 CH3CN+ Acetonitrile cation 2A"Cs
909 CH3NC methyl isocyanide 1A1C3v
910 CHNCH2 2H-Azirine   
911 CHNHCH 1H-Azirine   
912 H2CCNH Ethenimine   
913 H2CNCH methyleneaminomethylene   
914 HCCNH2 Ethynamine   
915 HCNCH2+ 2H-Azirine cation   
916 HNCNH2+ diiminomethane, protonated 1A'Cs
917 NCNH3+ Cyanamide, protonated 1A1C3v
918 NH2CNH+ cyanamide, cn protonated   
919 NH3CN+ cyanamide, amine protonated   
920 CH2CHNH vinylazine 2A"CS cis
921 CH2CHNH vinylazine 2A"CS trans
922 CH3CHN methylmethaniminyl radical 2A'Cs
923 NHCHNH2 aminomethanimine 1AC1
924 C2H5N Aziridine 1A'C1
925 CH2CHNH2 aminoethene 1AC1
926 CH3CHNH ethanimine 1A'CS NH up
927 CH3CHNH ethanimine 1A'CS NH down
928 C2H5NH+ Protonated Aziridine 1A1C2v
929 C2H6N+ aziridine, protonated 1A1C2v
930 NH2CH2NH2 diaminomethane 1A1C2v
931 CH3CH2NH2 Ethylamine 1A'Cs
932 CH3CH2NH2 Ethylamine   
933 CH3NHCH3 Dimethylamine 1A'Cs
934 CH3PHCH3 dimethylphosphine 1A'Cs
935 (CH3)2NH2+ dimethylammonium cation 1A1C2v
936 CH3CH2NH3+ ethylamine, protonated 1A'Cs
937 Li2O dilithium oxide 1ΣgD∞h
938 Li2O+ dilithium oxide cation 2ΠD∞h
939 Li2S dilithium sulfide 1ΣGD∞h
940 Li2S dilithium sulfide 1A1C2v
941 Na2O disodium monoxide 1ΣgLinear
942 Na2O disodium monoxide 1A1C2v
943 Na2S Sodium sulfide   
944 Na2S Sodium sulfide   
945 LiO2 Lithium dioxide   
946 NaO2 Sodium superoxide   
947 CCO Dicarbon monoxide 3ΣC∞v
948 CCO Dicarbon monoxide 1ΠC∞v
949 NCO isocyanato radical 2ΠC∞v
950 SCN thiocyanato radical 2ΠC∞v
951 BO2 Boron dioxide 2A'D∞h
952 N2O Nitrous oxide 1ΣC∞v
953 N2O- Nitrous oxide anion 2A'Cs
954 N2O+ Nitrous oxide cation 2ΠC∞v
955 NNS Nitrogen sulfide 1ΣC∞v
956 PPO Phosphorus oxide phosphide 1ΣC∞v
957 CO2 Carbon dioxide 1ΣgD∞h
958 CO2+ Carbon dioxide cation 2ΠgD∞h
959 CO2+ Carbon dioxide cation 2ΠC∞v
960 OCS Carbonyl sulfide 1ΣC∞v
961 OCS+ Carbonyl sulfide cation 2ΠC∞v
962 SiO2 silicon dioxide 1ΣgD∞h
963 CS2 Carbon disulfide 1ΣgD∞h
964 CS2- Carbon disulfide anion 2A1C2v
965 CS2+ Carbon disulfide cation 2ΠD∞h
966 TiO2 Titanium dioxide 1A1C2v
967 SiS2 Silicon disulfide 1ΣGD∞h
968 GeO2 Germanium dioxide 1ΣgD∞h
969 OCSe Carbonyl selenide 1ΣC∞v
970 SCSe Carbon sulfide selenide   
971 GeS2 Germanium disulfide 1ΣGD∞h
972 CSe2 Carbon diselenide 1A1D∞h
973 NO2 Nitrogen dioxide 2A1C2v
974 NO2- Nitrogen dioxide anion 1A1C2v
975 NO2+ Nitrogen dioxide cation 1ΣGD∞h
976 NSO sulfinyl amidogen   
977 PO2 Phosphorus dioxide 2A1C2v
978 PO2+ Phosphorus dioxide cation 1ΣGD∞h
979 SNO Nitrogen oxide sulfide   
980 AsO2 Aresenic dioxide 2A1C2v
981 O3 Ozone 1A1Cs
982 O3- Ozone anion 2B1C2v
983 O3+ Ozone cation 2A1C2v
984 SO2 Sulfur dioxide 1A1C2v
985 SO2- Sulfur dioxide anion 2B1C2v
986 SO2+ Sulfur dioxide cation 2A1C2v
987 SSO Disulfur monoxide 1A'Cs
988 S3 Sulfur trimer 1A1C2v
989 S3 Sulfur trimer   
990 S3- Sulfur trimer anion 2B1C2v
991 S3+ Sulfur trimer cation 2B2C2v
992 SeO2 Selenium dioxide 1A1C2v
993 SeO2+ Selenium dioxide cation 2A1C2v
994 HCCO ketenyl radical 2ΠC∞v
995 HCCO ketenyl radical 2A"Cs
996 HCNO fulminic acid 1ΣC∞v
997 HCNO fulminic acid 1A'Cs
998 HNCO Isocyanic acid 1A'Cs
999 HOCN cyanic acid 1A'Cs
1000 HNCS Isothiocyanic acid   
1001 HNCS Isothiocyanic acid   
1002 HSCN thiocyanic acid 1A'Cs
1003 HCO2- formate anion 1A1C2v
1004 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1005 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1006 HCOO formate neutral radical 2A'Cs
1007 HOCO Hydrocarboxyl radical 1A'cis
1008 HOCO Hydrocarboxyl radical 1A'trans
1009 HOCO+ Hydrocarboxyl cation 1A'Cs
1010 HNO2 Nitrous acid 1A'Cs
1011 HNO2+ nitrous acid cation 2A'Cs
1012 O3H+ protonated ozone 1A'Cs
1013 O3H+ protonated ozone   
1014 SO2H+ protonated sulfur dioxide 1A'Cs
1015 C2H2O Oxirene 1A1C2v
1016 CH2CO Ketene 1A1C2v
1017 CH2CO+ Ketene cation 2B1C2v
1018 HCCOH ethynol 1A'Cs
1019 CH2CS Thioketene   
1020 Be(OH)2 Beryllium hydroxide   
1021 Be(OH)2 Beryllium hydroxide   
1022 Mg(OH)2 Magnesium dihydroxide 1AC2
1023 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1024 NH2NO Nitrosamide 1AC1
1025 CH2O2 Dioxirane 1A1C2v
1026 H2COO Dioxymethyl radical 2A'Cs
1027 H2COO+ dioxymethyl cation 2A'Cs
1028 HCOOH Formic acid 1A'Cs
1029 HCOOH Formic acid   
1030 H2O3 Hydrogen trioxide 1AC2
1031 HSSSH trisulfane 1AC2
1032 HSSSH trisulfane 1A'Cs
1033 NaOCH3 Sodium methoxide 1A1C3v
1034 CH2BOH hydroxy(methylene)borane 1A'Cs
1035 BH3CO Borane carbonyl 1A1C3v
1036 CH3BO Borane, methyloxo- 1A1C3v
1037 CH2COH+ ketene, protonated   
1038 CH3CO Acetyl radical 2A'Cs
1039 CH3CO- Acetyl anion 1A'Cs
1040 CH3CO+ acetyl cation 1A1C3v
1041 CH2NOH formaldoxime 1A'Cs
1042 CH3NO nitrosomethane 1A'Cs
1043 CHONH2 formamide 1A'Planar
1044 CHONH2 formamide 1ANon-Planar
1045 CNOH3 1,2-oxaziridine 1AC1
1046 HOCHNH hydroxymethylimine 1A'CS H all up
1047 HOCHNH hydroxymethylimine 1A'CS OH down
1048 HOCHNH hydroxymethylimine 1A'CS CH up
1049 CHSNH2 thioformamide   
1050 NHCHSH Methanimidothioic acid   
1051 CH3OO methylperoxy radical 2A"Cs
1052 CH3OO- methylperoxy anion 1A'Cs
1053 CH3OO+ methylperoxy cation 1A'Cs
1054 C2H4O Ethylene oxide 1A1C2v
1055 C2H4O+ ethylene oxide cation   
1056 CH2CHOH ethenol 1A'Cs
1057 CH3CHO Acetaldehyde 1A'Cs
1058 CH3CHO+ acetaldehyde cation   
1059 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1060 C2H4S Thiirane 1A1C2v
1061 CH2CHSH Ethenethiol   
1062 CH3CHS Thioacetaldehyde 1A'C1
1063 H2CONH2+ protonated formamide 1A'Cs
1064 NH2CHOH+ Formamide, O-protonated   
1065 CH2(OH)2 methanediol 1AC2
1066 CH3OOH Methyl peroxide 1AC1
1067 CH3SSH Hydrogen methyl disulfide   
1068 HSCH2SH Methanedithiol   
1069 H2OH2CO water formaldehyde dimer 1AC1
1070 C2H4OH+ ethylene oxide, protonated 1A'Cs
1071 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1072 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1073 CH3CH2O Ethoxy radical 2A'Cs
1074 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1075 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1076 CH3OCH2 methoxymethyl radical 2AC1
1077 NH2CH2OH aminomethanol   
1078 CH3CH2OH Ethanol 1A'Cs
1079 CH3OCH3 Dimethyl ether 1A1C2v
1080 CH3CH2SH ethanethiol 1A'Cs
1081 CH3CH2SH ethanethiol 1AC1
1082 CH3SCH3 Dimethyl sulfide 1A1C2v
1083 CH3SCH3+ dimethyl sulfide cation   
1084 CH3SeCH3 dimethylselenide 1A1C2v
1085 CH3OHH2O methanol water dimer 1A'C1
1086 H2OCH3OH water methanol dimer 1AC1
1087 CuF2 Copper difluoride 2ΠgD∞h
1088 ZnF2 Zinc difluoride 1ΣGD∞h
1089 CNF iso cyanogen fluoride 1ΣC∞v
1090 FCN Cyanogen fluoride 1ΣC∞v
1091 ClCN chlorocyanogen 1ΣC∞v
1092 BrCN Cyanogen bromide 1ΣC∞v
1093 FBO Boron monofluoride monoxide   
1094 BeF2 Beryllium fluoride 1ΣgD∞h
1095 MgF2 Magnesium fluoride 1ΣgD∞h
1096 BeCl2 Beryllium chloride 1ΣgD∞h
1097 MgCl2 Magnesium dichloride 1ΣgC2v
1098 CaCl2 Calcium Chloride 1ΣgD∞h
1099 BeBr2 Beryllium bromide   
1100 CaBr2 Calcium dibromide   
1101 CaF2 Calcium difluoride 1ΣgC2v
1102 FCO Carbonyl fluoride 2A'Cs
1103 FCO+ Carbonyl fluoride cation 1ΣC∞v
1104 ClCO carbonyl monochloride 2A'Cs
1105 BF2 Boron difluoride radical 2A1C2v
1106 FNO Nitrosyl fluoride 1A'Cs
1107 ClNO Nitrosyl chloride 1A'Cs
1108 FNS Thionitrosyl fluoride 1A'Cs
1109 FSN Thiazyl fluoride 1A'Cs
1110 OPCl Phosphorus oxychloride   
1111 CF2 Difluoromethylene 1A1D∞h
1112 CF2- Difluoromethylene anion 2B1C2v
1113 CF2+ Difluoromethylene cation 2A1C2v
1114 CFCl chlorofluoromethylene 1A'Cs
1115 SiF2 Silicon difluoride 1A1C2v
1116 SiF2 Silicon difluoride 3B1C2v
1117 SiF2+ Silicon difluoride cation 2A1C2v
1118 CCl2 dichloromethylene 1A1C2v
1119 CCl2+ dichloromethylene cation 2A1C2v
1120 SiCl2 Dichlorosilylene 1A1C2v
1121 GeF2 Germanium difluoride 1A1C2v
1122 GeCl2 Germanium dichloride 1A1C2v
1123 CBr2 dibromomethylene 1A1C2v
1124 CBr2 dibromomethylene 3B1C2v
1125 FOO Dioxygen monofluoride radical 2A"Cs
1126 FOO+ Fluorine dioxide cation   
1127 ClOO chloroperoxy radical 2A"Cs
1128 ClOO+ chloroperoxy cation 1A'Cs
1129 OClO Chlorine dioxide 2B1D∞h
1130 OClO- Chlorine dioxide anion 1A'Cs
1131 OClO+ Chlorine dioxide cation 1A1C2v
1132 ClSO Sulfur chloride oxide 2A"Cs
1133 BrOO Bromine dioxide   
1134 OBrO Bromine dioxide radical 2B1C2v
1135 NF2 Difluoroamino radical 2B1C2v
1136 NF2+ Difluoroamino cation 1A1C2v
1137 PF2 Phosphorus difluoride   
1138 PF2+ Phosphorus difluoride cation   
1139 FClO chlorosyl fluoride 1A'Cs
1140 F2O Difluorine monoxide 1A1C2v
1141 ClOF Chlorine hypofluorite 1A'Cs
1142 SF2 sulfur difluoride 1A1C2v
1143 SF2- sulfur difluoride anion 2A'Cs
1144 SF2- sulfur difluoride anion 2ΠD∞h
1145 SF2+ sulfur difluoride cation 2B1C2v
1146 Cl2O Dichlorine monoxide 1A1C2v
1147 SCl2 Sulfur dichloride 1A1C2v
1148 SeF2 Selenium difluoride   
1149 SeCl2 Selenium Dichloride   
1150 SBr2 Sulfur dibromide   
1151 SeBr2 Selenium dibromide   
1152 F3- trifluoride anion 1ΣgD∞h
1153 Cl3- trichloride anion 1ΣgD∞h
1154 Br3- tribromide anion   
1155 SFCl Sulfur chloride fluoride   
1156 HCCF Fluoroacetylene 1ΣC∞v
1157 HCCF+ fluoroacetylene cation 2ΠC∞v
1158 HCCCl Chloroacetylene 1ΣC∞v
1159 HCCBr bromoacetylene 1ΣC∞v
1160 HFCO formyl fluoride 1A'Cs
1161 HFCO+ formyl fluoride cation 2A'Cs
1162 BHF2 Difluoroborane 1A1C2v
1163 BHCl2 Borane, dichloro- 1A1C2v
1164 CHCl2 dichloromethyl radical 2B1C2v
1165 CHCl2 dichloromethyl radical 2A'Cs
1166 CHF2 difluoromethyl radical 2ACs
1167 CHF2+ difluoromethyl cation   
1168 CHFCl Chlorofluoromethyl radical   
1169 CHFCl+ Chlorofluoromethyl cation   
1170 CHCl2+ dichloromethyl cation   
1171 CHBr2 dibromomethyl radical   
1172 NHF2 difluoramine   
1173 NHCl2 dichloroamine   
1174 CH2F2 Methane, difluoro- 1A1C2v
1175 CH2FCl fluorochloromethane 1A'Cs
1176 SiH2F2 difluorosilane   
1177 CH2Cl2 Methylene chloride 1A1C2v
1178 CH2BrF Methane, bromofluoro- 1A'Cs
1179 CH2BrCl Methane, bromochloro- 1A'Cs
1180 CH2Br2 dibromomethane 1A1C2v
1181 SiH2Cl2 dichlorosilane 1A1C2v
1182 CH3MgBr Methyl Magnesium Bromide   
1183 CH2CHF Ethene, fluoro- 1A'Cs
1184 CH2CHF+ fluoroethene cation 2A"Cs
1185 C2H3Cl Ethene, chloro- 1A'Cs
1186 C2H3Br vinyl bromide 1A'Cs
1187 CH2FOH fluoromethanol   
1188 CH3OCl methyl hypochlorite 1A'Cs
1189 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1190 CHClCH3 1-chloroethyl radical 2AC1
1191 C2H5F fluoroethane 1A'Cs
1192 CH3CH2Cl Ethyl chloride 1A'Cs
1193 C2H5Br Ethyl bromide 1A'Cs
1194 KrF2 Krypton difluoride 1ΣGD∞h
1195 B4H10 Tetraborane(10) 1A1C2v
1196 C4 Carbon tetramer 3ΣgD∞h
1197 C4 Carbon tetramer   
1198 C4+ Carbon tetramer cation 2ΠgD∞h
1199 C4H2 Diacetylene 1ΣgD∞h
1200 C4H2+ diacetlyene cation 2ΠgD∞h
1201 C2H3CCH 1-Buten-3-yne 1A'C1
1202 C4H4 cyclobutadiene 1AgD2h
1203 C4H4 Tetrahedrane   
1204 H2CCCCH2 Butatriene 1AgD2h
1205 C4H6 1-Methylcyclopropene 1AC1
1206 C4H6 Cyclobutene 1A1C2v
1207 C4H6 Methylenecyclopropane 1A1C2v
1208 CH2CCHCH3 1,2-Butadiene 1A'C1
1209 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1210 CH2CHCHCH2 1,3-Butadiene 1AC2
1211 CH3CCCH3 2-Butyne 1A1'D3h
1212 CHCCH2CH3 1-Butyne 1A'Cs
1213 CH3CHCHCH2 methylallyl radical 2A"Cs
1214 C4H8 methylcyclopropane 1A'Cs
1215 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1216 CH2CHCH2CH3 1-Butene 1AC1
1217 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1218 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1219 Al(CH3)3 trimethyl aluminum 1A'C3h
1220 C(CH3)3 Tert-butyl radical 2A"C3v
1221 CH2CH(CH3)2 Isobutyl radical 2A'C1
1222 CH3CHCH2CH3 2-Butyl radical 1AC1
1223 CH3CH(CH3)CH3 Isobutane 1A1C3v
1224 CH3CH2CH2CH3 Butane 1AgAnti
1225 CH3CH2CH2CH3 Butane 1AGauche
1226 SiH(CH3)3 trimethylsilane 1A1C3v
1227 Li3N trilithium nitride 1A'D3h
1228 Li3N trilithium nitride 1A1C3v
1229 C2N2 Cyanogen 1ΣgD∞h
1230 C2N2+ Cyanogen cation 2ΠgD∞h
1231 P4 Phosphorus tetramer 1A1Td
1232 As4 Arsenic tetramer 1A1Td
1233 HCCCN Cyanoacetylene 1ΣC∞v
1234 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1235 H2CNCN cyanamide, methylene   
1236 HNCCNH Ethenediimine   
1237 C3H3N acrylonitrile 1A'Cs
1238 C3H3N+ acrylonitrile cation 2A"Cs
1239 CH3N3 methyl azide 1A'Cs
1240 NH2CCNH2 Diaminoacetylene 1AC2
1241 NH2CH2CN Aminoacetonitrile 1A'Cs
1242 CH3NHN2+ methyl azide, protonated 1AC1
1243 C2H5CN ethyl cyanide 1A'Cs
1244 CH5N3 Guanidine 1AC1
1245 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1246 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1247 H2NCHCHNH2 diaminoethylene   
1248 CH6N3+ guanidinium 1A1'D3h
1249 CH6N3+ guanidinium 1A1D3
1250 C3H7N Cyclopropylamine 1A'C1
1251 CH7N3 triaminomethane   
1252 C4H8 cyclobutane 1A1D2d
1253 C2H8N2 Ethylenediamine 1AgC2h
1254 CH3NHNHCH3 dimethyl hydrazine 1AC2
1255 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1256 N(CH3)3 Trimethylamine 1A1C3v
1257 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1258 P(CH3)3 trimethylphosphine 1A1C3v
1259 N(SiH3)3 trisilylamine   
1260 (CH3)3NH+ protonated trimethyl amine   
1261 C3H7NH3+ n-propylamine, protonated 1A'Cs
1262 C3O Tricarbon monoxide 1ΣC∞v
1263 B2O2 Diboron dioxide 1ΣgD∞h
1264 ONNO NO dimer 1Agtrans C2H
1265 ONNO NO dimer 1A1cis C2V
1266 S2N2 Disulfur dinitride 1AGD2h
1267 CO3-- carbonate 1A1'D3h
1268 CS3-- Carbonotrithioate   
1269 NO3 Nitrogen trioxide 2A1'all bonds equal
1270 NO3- nitrate anion 1A1'D3h
1271 NO3+ nitrogen trioxide cation 1A1C2v
1272 SO3 Sulfur trioxide 1A1'D3h
1273 SO3-- Sulfate dianion   
1274 SO3+ Sulfur trioxide cation 2A2'D3h
1275 SeO3 selenium trioxide 1A1'D3h
1276 S4 Sulfur tetramer   
1277 S4 Sulfur tetramer   
1278 S4 Sulfur tetramer   
1279 HCO3- bicarbonate anion 1A'Cs
1280 HNO3 Nitric acid 1A'Cs
1281 HSO3 Hydroxysulfonyl radical 2AC1
1282 NH2NO2 nitramide 1A'Cs
1283 C3H2O Propadienal   
1284 C3H2O Propadienal   
1285 C2H2O2 Ethanedial 1AgC2h
1286 C2H2O2+ Ethanedial cation 2AGC2h
1287 H2CO3 Carbonic acid 1A1C2v
1288 H2NO3+ Nitric Acid, Protonated 1A1C2v
1289 H2SO3 Sulfurous acid 1A'Cs
1290 C2H3NO Nitrosoethylene   
1291 CH3NCO methylisocyante   
1292 HOCH2CN cyanomethanol   
1293 CH3COO- acetate anion 1A'eclipsed
1294 CH3NO2 Methane, nitro- 1A'Cs
1295 CH3ONO Methyl nitrite 1A'C1
1296 NH2COOH Carbamic acid 1A'Cs
1297 NH2COOH Carbamic acid 1AC1
1298 H3BO3 Boric acid 1A'C3h
1299 H3AlO3 Aluminum hydroxide   
1300 H3CO3+ carbonic acid, protonated 1A'C3h
1301 C3H4O 2-Propyn-1-ol 1A'Cs
1302 C3H4O allenol 1A'Cs
1303 C3H4O Cyclopropanone 1A1C2v
1304 C3H4O Methylketene 1A'Cs
1305 CH2CHCHO Acrolein 1A'Cs
1306 CH2CHCHO Acrolein   
1307 NH2CONH2 Urea 1AC2
1308 NH2CONH2 Urea 1A'Cs
1309 NH2CONH2 Urea 1A1C2v
1310 NH2CONH2+ Urea cation 2A2C2
1311 NH2CSNH2 Thiourea 1AC2
1312 C2H4O2 1,3-dioxetane 1AgD2h
1313 CH3COOH Acetic acid 1A'Cs
1314 CH3OCHO methyl formate 1A'Cs
1315 CHOCH2OH hydroxy acetaldehyde   
1316 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1317 NH3COOH+ protonated Carbamic acid 1A'Cs
1318 H2OHCOOH Water formic acid dimer 1 1AC1
1319 H2OHCOOH Water formic acid dimer 2 1AC1
1320 HCOOHH2O Formic acid water dimer 1AC1
1321 CH3COCH2 Acetonyl radical 2A"Cs
1322 CH2C(OH)NH2 1-amino vinyl alchohol   
1323 CH3C(OH)=NH Ethaninidic acid   
1324 CH3CHNOH Acetaldoxime 1A'CS trans
1325 CH3CHNOH Acetaldoxime 1A'CS cis
1326 CH3CONH2 Acetamide 1A'C1
1327 HCONHCH3 N-methylformamide 1A'CS cis
1328 HCONHCH3 N-methylformamide 1A'CS trans
1329 CH3CSNH2 Ethanethioamide   
1330 CH5N2O+ urea, N-protonated 1A'Cs
1331 H2NCOHNH2+ urea, protonated 1A'Cs
1332 C2H5OO ethylperoxy radical 2A'Cs
1333 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1334 C3H5OH Cyclopropanol 1AC1
1335 C3H6O 2-Propen-1-ol 1AC1
1336 C3H6O Acetone enol 1A'Cs
1337 C3H6O Oxetane 1A1C2v
1338 C3H6O Oxetane 1A'Cs
1339 C3H6O Propylene oxide 1AC1
1340 CH3CH2CHO Propanal 1A'Cs
1341 CH3COCH3 Acetone 1A1C2v
1342 CH3COCH3 Acetone 3A"Cs
1343 CH3COCH3- acetone anion 2A'Cs
1344 C3H6S Thietane 1A'Cs
1345 C3H6S Thiirane, methyl- 1AC1
1346 CH3CSCH3 Thioacetone 1A1C2v
1347 C2H6O2 1,2-Ethanediol 1AgC2h
1348 CH3OOCH3 dimethylperoxide 1AgC2h
1349 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1350 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1351 CH3SSCH3 Disulfide, dimethyl 1AC2
1352 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1353 C3H7OH 1-Propanol 1A'Cs
1354 C3H7OH 1-Propanol   
1355 CH3CHOHCH3 Isopropyl alcohol 1AC1
1356 C3H7SH 1-Propanethiol 1A'Cs
1357 CH3CHSHCH3 2-Propanethiol 1A'Cs
1358 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1359 H2OCH3OCH3 water dimethylether dimer 1AC1
1360 Li2F2 Lithium fluoride dimer   
1361 Na2Cl2 Disodium dichloride 1AgC2h
1362 C2F2 difluoroacetylene 1ΣgD∞h
1363 C2Cl2 dichloroacetylene 1ΣgC2h
1364 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1365 FNO2 Nitryl fluoride 1A1C2v
1366 FONO Nitrosyl hypofluorite 1A'CS cis
1367 ClNO2 Nitryl chloride 1A1C2v
1368 ClONO chlorine nitrite 1A'CS cis
1369 N2F2 (Z)-Difluorodiazene 1A1C2v
1370 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1371 CF2O Carbonic difluoride 1A1C2v
1372 CF2O+ Carbonic difluoride cation   
1373 CCl2O Phosgene 1A1C2v
1374 Cl2CS Thiophosgene 1A1C2v
1375 BF3 Borane, trifluoro- 1A'D3h
1376 BF3+ boron trifluoride cation 2B2C2v
1377 BF3+ boron trifluoride cation   
1378 AlF3 Aluminum trifluoride 1A1'D3h
1379 BClF2 Chlorodifluoroborane   
1380 AlF2Cl Aluminum chloride difluoride 1A1C2v
1381 ScF3 Scandium trifluoride 1A1'D3h
1382 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1383 BCl3 Borane, trichloro- 1A1'D3h
1384 BCl3+ Boron Trichloride cation   
1385 GaF3 Gallium trifluoride 1A1'D3h
1386 AlCl3 Aluminum trichloride 1A1'D3h
1387 GaCl3 Gallium trichloride 1A1'D3h
1388 BBr3 Boron tribromide 1A1'D3h
1389 ClO3- chlorate anion 1A1C3v
1390 CF3 Trifluoromethyl radical 2A1C3v
1391 CF3- Trifluoromethyl anion 1A1C3v
1392 CF3+ Trifluoromethyl cation 1A1'D3h
1393 CF2Cl difluorochloromethyl radical   
1394 SiF3 Silicon trifluoride radical 2A1C3v
1395 SiF3+ Silicon trifluoride cation 1A1'D3h
1396 CFCl2 dichlorofluoromethyl radical   
1397 CCl3 Trichloromethyl radical 2A1C3
1398 CCl3- Trichloromethyl anion 1A1C3v
1399 CCl3+ Trichloromethyl cation 1A1'D3h
1400 SiCl3 trichlorosilyl radical 2A1C3v
1401 SiCl3+ trichlorosilyl cation 1A1'D3h
1402 CBr3 tribromomethyl radical   
1403 FOOF Perfluoroperoxide 1AC2
1404 ClO2F Chloryl fluoride 1A'Cs
1405 F2SO Thionyl Fluoride 1A'Cs
1406 ClOOCl Dichlorine dioxide 1AC2
1407 FSSF Difluorodisulfane 1AC2
1408 S2F2 Thio-thionyl fluoride 1A'Cs
1409 SOCl2 thionyl chloride 1A'Cs
1410 SSCl2 Thiothionyl chloride   
1411 SeOCl2 selenium oxychloride 1A'Cs
1412 NF3 Nitrogen trifluoride 1A1C3v
1413 NF3- Nitrogen trifluoride anion 2A1C3v
1414 NF3+ Nitrogen trifluoride cation 2A1C3v
1415 PF3 Phosphorus trifluoride 1A1C3v
1416 NCl3 nitrogen trichloride 1A1C3v
1417 PCl3 Phosphorus trichloride 1A1C3v
1418 AsCl3 Arsenous trichloride 1A1C3v
1419 NBr3 Nitrogen Tribromide 1A1C3v
1420 PBr3 Phosphorus tribromide 1A1C3v
1421 ClSSCl Disulfur dichloride 1AC2
1422 SF3 Sulfur trifluoride 2A'Cs
1423 ClF3 Chlorine trifluoride 1A1'D3h
1424 ClF3 Chlorine trifluoride 1A1C2v
1425 BrF3 Bromine trifluoride 1A1C2v
1426 HClO3 Chloric Acid 1A'Cs
1427 HClO3 Chloric Acid 1AC1
1428 CHF3 Methane, trifluoro- 1A1C3v
1429 CHF2Cl difluorochloromethane 1A'Cs
1430 SiHF3 trifluorosilane   
1431 CHFCl2 fluorodichloromethane 1A'Cs
1432 CDCl3 trichloromethane-d 1A1C3v
1433 CHCl3 Chloroform 1A1C3v
1434 CHBrF2 Methane, bromodifluoro- 1A'Cs
1435 SiHCl3 Trichlorosilane 1A1C3v
1436 CHFClBr fluorochlorobromomethane 1AC1
1437 CHBrCl2 Methane, bromodichloro- 1A'Cs
1438 CHBr2F dibromofluoromethane   
1439 CHBr3 bromoform 1A1C3v
1440 NF3H+ protonated nitrogen trifluoride 1A1C3v
1441 AsF3H+ Arsenic trifluoride, protonated   
1442 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1443 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1444 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1445 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1446 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1447 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1448 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1449 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1450 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1451 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1452 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1453 CH3COF Acetyl fluoride 1A'NULL
1454 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1455 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1456 CH3COCl Acetyl Chloride 1A'Cs
1457 C2H4F2 1,2-difluoroethane 1AgC2H anti
1458 C2H4F2 1,2-difluoroethane 1AC2 gauche
1459 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1460 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1461 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1462 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1463 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1464 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1465 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1466 CH2BrCH2Cl 1-bromo-2-chloroethane   
1467 CH2BrCH2Cl 1-bromo-2-chloroethane   
1468 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1469 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1470 CH2CHCH2F Allyl Fluoride   
1471 CH2CHCH2F Allyl Fluoride   
1472 CH3CHCHF trans-1-Fluoro-1-propene   
1473 C3H5Cl 1-Propene, 3-chloro- 1AC1
1474 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1475 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1476 CH2FCH2OH 2-fluoroethanol   
1477 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1478 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1479 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1480 CH2FCH2CH3 1-Fluoropropane   
1481 CH3CHFCH3 2-Fluoropropane 1A'Cs
1482 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1483 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1484 CH3CH2CH2Br n-propyl bromide 1A'Cs
1485 CH3CHBrCH3 i-propyl bromide 1A'Cs
1486 B5H9 pentaborane9   
1487 C5H4 pentatetraene   
1488 C5H5 cyclopentadienyl radical 2E1"D5h
1489 C5H5 cyclopentadienyl radical 2B1C2v
1490 C5H5- cylopentadienyl anion 1A1'D5h
1491 C5H6 1,3-Cyclopentadiene 1A1C2v
1492 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1493 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1494 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1495 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1496 C5H6 Cyclopropylacetylene 1A'C1
1497 C5H6 Propellane 1A1D3h
1498 C5H7 1,3-pentadienyl radical 2B1C2v
1499 C5H7 cyclopentenyl radical 2A2C2v
1500 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1501 C5H8 1,2-Pentadiene 1A'C1
1502 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1503 C5H8 1,3-Pentadiene, (E)- 1A'C1
1504 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1505 C5H8 1,4-Pentadiene 1AC2
1506 C5H8 1-pentyne 1A'Cs
1507 C5H8 2,3-Pentadiene 1AC1
1508 C5H8 Bicyclo[1.1.1]pentane   
1509 C5H8 Cyclobutane, methylene- 1A'Cs
1510 C5H8 Cyclopentene 1A'Cs
1511 C5H8 Ethenylcyclopropane 1A'Cs
1512 C5H10 1-Butene, 2-methyl- 1AC1
1513 C5H10 2-Butene, 2-methyl- 1A'Cs
1514 C5H10 2-Pentene, (E)- 1A'Cs
1515 C5H10 2-Pentene, (Z)- 1AC1
1516 C5H10 Cyclopentane 1AC1
1517 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1518 CH2CHCH2CH2CH3 1-pentene 1AC1
1519 CH2CHCH2CH2CH3 1-pentene 1AC1
1520 C5H11 2-Methylbut-2-yl radical 1AC1
1521 C5H12 Butane, 2-methyl- 1AC1
1522 C5H12 Pentane 1A1C2v
1523 C5H12 Propane, 2,2-dimethyl- 1A1Td
1524 Si(CH3)4 tetramethylsilane 1A1Td
1525 N2O3 Dinitrogen trioxide 1A'Cs
1526 C3H2N2 Malononitrile 1A1Cs
1527 CH2N4 1H-Tetrazole 1A'Cs
1528 C3H3N2 imidazolyl radical 2B1C2v
1529 C3H3N2- imidizolyl anion 1A1C2v
1530 C4H4N pyrrolide radical 2A2C2v
1531 C4H4N- pyrrolide anion 1A1C2v
1532 C3H4N2 1H-Imidazole 1A'Cs
1533 C3H4N2 1H-Pyrazole 1A'Cs
1534 C3H4N2 2H-Imidazole 1A1C2v
1535 C3H4N2 4H-Imidazole 1A'Cs
1536 C4H5N (E)-2-Butenenitrile 1A'Cs
1537 C4H5N (Z)-2-Butenenitrile 1A'Cs
1538 C4H5N Cyclopropanecarbonitrile 1A'Cs
1539 C4H5N Pyrrole 1A1C2v
1540 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1541 C4H6N+ pyrrole, beta-protonated 1A'Cs
1542 C4H6N+ pyrrole, protonated 1A1C2v
1543 C3H6N2 3-Aminopropionitrile 1A'Cs
1544 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1545 CH3CH2CH2CN Butanenitrile 1A'Cs
1546 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1547 C5H8 Spiropentane 1A1D2d
1548 C4H9N Cyclobutylamine 1A'Cs
1549 C4H9N Pyrrolidine 1A'Cs
1550 C3H10N2 1,2-Diaminopropane 1AC1
1551 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1552 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1553 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1554 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1555 NH(C2H5)2 diethylamine 1A'Cs
1556 NC4H12+ tetramethyl ammonium cation 1A1Td
1557 C3O2 Carbon suboxide 1ΣGD∞h
1558 C3O2+ Carbon suboxide cation 2ΠUD∞h
1559 B2O3 diboron trioxide   
1560 B2O3 diboron trioxide   
1561 MgCO3 Magnesium Carbonate 1A1C2v
1562 BeCO3 Beryllium Carbonate 1A1C2v
1563 CaCO3 Calcium Carbonate 1A1C2v
1564 ONONO Nitrosyl nitrite 1A1C2v
1565 PO4--- phosphate 1A1Td
1566 SO4-- sulfate 1A1Td
1567 HOONO2 peroxy nitric acid 1AC1
1568 HSO4- bisulfate anion 1A'Cs
1569 C3H2O2 Propiolic acid 1A'Cs
1570 CHOCOOH oxo acetic acid 1A'Cs
1571 CHOOCHO diformyl ether   
1572 H2SO4 Sulfuric acid 1AC1
1573 H2SeO4 Selenic acid 1AC2
1574 C3H3NO Isoxazole 1A'Cs
1575 C3H3NO Oxazole 1A'Cs
1576 C3H3NS Thiazole   
1577 CH3NO3 Methyl nitrate 1A'Cs
1578 H3PO4 Phosphoric Acid 1AC3
1579 C4H4O Furan 1A1C2
1580 C4H4O+ Furan cation 1A1C2
1581 CH3COCCH 3-butyn-2-one 1A'Cs
1582 C4H4S Thiophene 1A1C2v
1583 C4H4Se selenophene   
1584 C3H4O2 β–Propiolactone 1A'Cs
1585 C3H4O2 2-Propenoic acid 1A'Cs
1586 C3H4O2 Methyl glyoxal 1A'Cs
1587 C3H4O2 propanedial 1AC1
1588 C3H4O2 propenalol 1A'Cs
1589 HOCHCCHOH allenediol 1AC2
1590 C2H4O3 1,2,3-trioxolane 1A'Cs
1591 C2H4O3 trioxolane124 1AC2
1592 HOCH2COOH Hydroxyacetic acid 1ACs
1593 CH2CHCONH2 Acrylamide 1ACs
1594 CH3OCH2CN Methoxyacetonitrile 1AC1
1595 CH5N3S Hydrazinecarbothioamide 1AC1
1596 H2NCH2COOH Glycine 1A'Cs
1597 CH3SO2NH2 methanesulfonamide 1A'Cs
1598 C4H6O cis-2-butenal 1ACs
1599 C4H6O Cyclobutanone 1A1C2v
1600 C4H6O Furan, 2,3-dihydro- 1AC1
1601 C4H6O Furan, 2,5-dihydro- 1A1Cs
1602 CH2CHOCHCH2 Vinyl ether 1A1C2v
1603 CH2CHOCHCH2 Vinyl ether 1AC1
1604 CHOCHCHCH3 2-Butenal 1A'Cs
1605 C4H6S Thiophene, 2,3-dihydro- 1AC1
1606 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1607 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1608 CH2CHSCHCH2 Divinyl sulfide   
1609 C2H6N2O Urea, methyl- 1AC1
1610 C3H6O2 1,3-Dioxolane 1AC2
1611 CH3CH2COOH Propanoic Acid 1A'Cs
1612 CH3COOCH3 methyl acetate 1A'Cs
1613 HCOOC2H5 Ethyl formate 1A'Cs
1614 C2H6O2S Dimethyl sulfone 1A1C2v
1615 CH3SSSCH3 dimethyl trisulfide 1AC2
1616 C3H7NO dimethylformamide 1A'Cs
1617 C3H7NO Propanamide 1A'C1
1618 C2H3OC2H5 Ethene, ethoxy- 1AC1
1619 C4H8O Cyclobutanol 1A'C1
1620 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1621 CH3COCH2CH3 2-Butanone 1A'Cs
1622 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1623 CHOCH2CH2CH3 Butanal 1A'Cs
1624 C4H8S Thiophene, tetrahydro- 1AC1
1625 C3H8O2 1,3-Propanediol 1AC1
1626 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1627 C3H8O2 Methane, dimethoxy- 1A1C2v
1628 C3H8O2 Propylene glycol 1AC1
1629 C3H8S2 1,3-Propanedithiol 1A1C1
1630 C4H10O 1-Butanol 1A'Cs
1631 C4H10O 1-Propanol, 2-methyl- 1AC1
1632 C4H10O 2-Butanol, (.+/-.)- 1AC1
1633 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1634 C4H10O Ethoxy ethane 1A1C2v
1635 C4H10O Methyl propyl ether 1AC1
1636 C4H10O Propane, 2-methoxy- 1A'Cs
1637 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1638 C2H5SC2H5 Diethyl sulfide 1A1C2v
1639 C4H9SH 1-Butanethiol   
1640 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1641 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1642 FNO3 Fluorine nitrate 1A'Cs
1643 ClONO2 Chlorine nitrate 1A'Cs
1644 BrONO2 Bromine nitrate 1A'Cs
1645 ClO4- perchlorate anion 1A1Td
1646 BF4- tetrafluoroboron anion 1A1Td
1647 ClFO3 Perchloryl fluoride 1A1Cs
1648 SO2F2 Sulfuryl fluoride 1A1C2v
1649 SO2Cl2 Sulfuryl chloride 1A1C2v
1650 F3NO Nitrogen trifluoride oxide 1A1C3v
1651 F3PO Phosphoryl fluoride 1A1C3v
1652 Cl3PO Phosphoryl chloride 1A1C3v
1653 CF4 Carbon tetrafluoride 1A1Td
1654 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1655 SiF4 Silicon tetrafluoride 1A1Td
1656 CF2Cl2 difluorodichloromethane 1A1C2v
1657 TiF4 Titanium tetrafluoride 1A1Td
1658 CFCl3 Trichloromonofluoromethane 1A1C3v
1659 CF3Br Bromotrifluoromethane 1A1C3v
1660 GeF4 Germanium tetrafluoride 1A1Td
1661 CCl4 Carbon tetrachloride 1A1Td
1662 SiCl4 Silane, tetrachloro- 1A1Td
1663 CBrCl2F bromodichlorofluoromethane   
1664 CBrCl3 Methane, bromotrichloro- 1A1C3v
1665 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1666 GeCl4 Germanium Tetrachloride 1A1Td
1667 CBr2ClF dibromochlorofluoromethane   
1668 CBr2Cl2 dibromodichloromethane 1A1C2v
1669 CFBr3 fluorotribromomethane 1A1C3v
1670 CBr3Cl tribromochloromethane 1A1C3v
1671 CBr4 Carbon tetrabromide 1A1Td
1672 SiBr4 Silicon tetrabromide 1A1Td
1673 GeBr4 Germanium tetrabromide   
1674 ClOF3 Chlorine trifluoride oxide 1A'Cs
1675 SF4 Sulfur tetrafluoride 1A1C2v
1676 SeF4 Selenium tetrafluoride   
1677 SCl4 Sulfur tetrachloride   
1678 C2HF3 Trifluoroethylene 1A'Cs
1679 CHClCCl2 Trichloroethylene 1A'Cs
1680 HClO4 perchloric acid 1ACs
1681 HSO3F Fluorosulfonic acid 1AC1
1682 CF3OH trifluoromethanol 1A'Cs
1683 CH2ClCCCl 1,3-dichloropropyne   
1684 CHCl2CCH 3,3-dichloropropyne   
1685 CHCl2CHO dichloroacetaldehyde 1AC1
1686 CHCl2CHO dichloroacetaldehyde   
1687 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1688 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1689 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1690 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1691 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1692 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1693 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1694 SiCl3CH3 methyltrichlorosilane 1A1C3v
1695 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1696 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1697 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1698 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1699 CH2FCH2CH2F 1,3-difluoropropane   
1700 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1701 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1702 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1703 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1704 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1705 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1706 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1707 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1708 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1709 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1710 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1711 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1712 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1713 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1714 C2H2N2O Furazan   
1715 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1716 NH3BF3 Amminetrifluoroboron 1A1C3v
1717 C6H2 hexatriyne 1ΣgD∞h
1718 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1719 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1720 C6H4 Benzyne 1A1C2v
1721 C6H5 phenyl 2A1C2v
1722 C6H5- phenyl anion 1A1C2v
1723 C6H6 Prismane   
1724 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1725 C6H6 2,4-Hexadiyne 1A1'D3h
1726 C6H6 Benzene 1A1gD6h
1727 C6H6 Benzvalene 1A1C2v
1728 C6H6 Dewar Benzene   
1729 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1730 C6H6 Trimethylenecycopropane 1A'D3h
1731 C6H7+ benzene, protonated 1A1C2v
1732 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1733 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1734 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1735 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1736 C6H8 1,4-Cyclohexadiene 1AgC2v
1737 C6H8 3-Methylenecyclopentene 1AC1
1738 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1739 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1740 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1741 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1742 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1743 C6H10 1,4-Hexadiene, (E)- 1AC1
1744 C6H10 1,4-Hexadiene, (Z)- 1AC1
1745 C6H10 1,5-Hexadiene 1AgC2
1746 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1747 C6H10 1-Hexyne 1A'Cs
1748 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1749 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1750 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1751 C6H10 2-Hexyne 1A'C1
1752 C6H10 3-Hexyne 1A1C2v
1753 C6H10 cyclohexene 1AC2
1754 C6H10 Cyclopentene, 1-methyl- 1AC1
1755 C6H10 Cyclopentene, 3-methyl- 1AC1
1756 C6H10 Cyclopentene, 4-methyl- 1AC1
1757 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1758 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1759 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1760 C6H12 (E)-2-Hexene 1AC1
1761 C6H12 (E)-3-methylpent-2-ene 1AC1
1762 C6H12 (E)-hex-3-ene 1AGCi
1763 C6H12 (Z)-3-methylpent-2-ene 1AC1
1764 C6H12 (Z)-hex-2-ene 1AC1
1765 C6H12 (Z)-hex-3-ene 1AC2
1766 C6H12 2,3-dimethylbut-1-ene 1A'C2
1767 C6H12 3-methylenepentane 1AC1
1768 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1769 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1770 C6H12 Cyclohexane 1A1gChair
1771 C6H12 Cyclohexane 1Atwist boat
1772 C6H12 Cyclopentane, methyl- 1AC1
1773 C6H12 Ethylcyclobutane 1AC1
1774 C6H12 hex-1-ene 1A'Cs
1775 C6H14 Butane, 2,2-dimethyl- 1A'C1
1776 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1777 C6H14 Hexane 1AgC2h
1778 C6H14 Pentane, 2-methyl- 1AC1
1779 C6H14 Pentane, 3-methyl- 1A'Cs
1780 C4N2 2-Butynedinitrile 1ΣgD∞h
1781 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1782 C4H2N2 Fumaronitrile 1AgC2h
1783 C2H2N4 sym-tetrazine 1AgD2h
1784 C3H3N3 1,3,5-Triazine 1A1'D3h
1785 CH3N5 5-Aminotetrazole 1AC1
1786 C4H4N2 1,3-Diazine 1A1C2v
1787 C4H4N2 Pyrazine 1AgD2h
1788 C4H4N2 Pyridazine 1A1C2v
1789 C4H4N2 Succinonitrile 1AgC2h
1790 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1791 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1792 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1793 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1794 C5H5N Pyridine 1A1C2v
1795 B3N3H6 borazine 1A1'D3h
1796 C6H6 Fulvene 1A1C2v
1797 C5H6N+ Pyridinium 1A1C2v
1798 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1799 C5H7N (E)-2-Pentenenitrile 1A'Cs
1800 C5H7N (E)-3-Pentenenitrile 1AC1
1801 C5H7N (Z)-2-Pentenenitrile 1AC1
1802 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1803 C5H7N Cyclobutanecarbonitrile 1A'Cs
1804 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1805 C5H9N Butanenitrile, 2-methyl- 1AC1
1806 C5H9N Pentanenitrile 1A'Cs
1807 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1808 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1809 C5H11N Cyclopentanamine 1A'Cs
1810 C5H11N Piperidine 1A'NH equatorial
1811 C5H11N Piperidine 1A'NH axial
1812 C4H12N2 1,2-Butanediamine 1AC1
1813 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1814 Na2CO3 Sodium Carbonate 1A1C2v
1815 C2O4-- oxalate anion 1AgD2h
1816 MgSO4 Magnesium Sulfate 1A1C2v
1817 N2O4 Dinitrogen tetroxide 1AgD2d
1818 C3H2O3 vinylene carbonate   
1819 C2H2O4 Oxalic Acid 1AgC2h
1820 C2H3NO3 Oxamic acid 1A'H out
1821 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1822 C2H4N2O2 Oxalamide 1AgC2h
1823 C2H4N2S2 Ethanedithioamide 1AGC2h
1824 C2H4CO3 Ethylene carbonate 1A1C2v
1825 C2H4CO3 Ethylene carbonate 1AC2
1826 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1827 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1828 C2H4O4 Formic acid dimer 1AGC2h
1829 C4H5NO 3-Methylisoxazole 1AC1
1830 C4H5NO Isoxazole, 5-methyl- 1AC1
1831 C4H5NS 4-Methylthiazole 1AC1
1832 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1833 C5H6O 2H-Pyran   
1834 C5H6O 2-methylfuran 1A'Cs
1835 C5H6O 3-Methylfuran 1A'Cs
1836 C5H6O Pentadienal   
1837 C5H6S Thiophene, 2-methyl- 1A'Cs
1838 C5H6S Thiophene, 3-methyl- 1A'Cs
1839 C4H6O2 γ–Butyrolactone 1AC1
1840 C4H6O2 2,3-Butanedione 1AgC2h
1841 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1842 C4H6O2 Crotonic Acid 1A'Cs
1843 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1844 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1845 C4H6OS Vinyl sulfoxide 1A'Cs
1846 CH6N4S Carbonothioic dihydrazide 1AC2
1847 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1848 C2H6N2O2 Dimethylnitroamine 1AC1
1849 C3H6O3 1,3,5-Trioxane 1A1C1
1850 C3H6S3 1,3,5-Trithiane 1A1C3v
1851 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1852 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1853 C4H7NO 2-Pyrrolidinone 1AC1
1854 C4H7NO Ethoxyacetonitrile 1A'Cs
1855 C4H7NO Methacrylamide 1AC1
1856 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1857 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1858 C3H7ONO Propyl nitrite 1A'Cs
1859 C3H7ONO Propyl nitrite 1AC1
1860 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1861 CH3CH(NH2)COOH Alanine 1AC1
1862 CH3NHCH2COOH Sarcosine 1AC1
1863 NH2CH2CH2COOH β–alanine 1AC1
1864 NH2COOC2H5 Urethane 1AC1
1865 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1866 C5H8O Cyclopentanone 1AC2
1867 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1868 C5H8O Methyl cyclopropyl ketone 1A'Cs
1869 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1870 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1871 NH2CONHC2H5 Urea, ethyl- 1AC1
1872 C4H8O2 1,3-Dioxane 1A'Cs
1873 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1874 C4H8O2 1,4-Dioxane 1AgC2h
1875 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1876 C4H8O2 Ethyl acetate 1A'Cs
1877 C4H8OS s-Ethyl thioacetate 1AC1
1878 C3H8O3 1,2,3-Propanetriol 1AC1
1879 C3H8O2S (Methylsulfonyl)ethane 1AC1
1880 C4H9NO Butanamide 1AC1
1881 C4H9NO Propanamide, 2-methyl- 1AC1
1882 C5H10O 2-Butanone, 3-methyl- 1AC1
1883 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1884 C5H10O 2-methylbutyraldehyde 1AC1
1885 C5H10O 2-Pentanone 1A'Cs
1886 C5H10O 3-Pentanone 1A1C2v
1887 C5H10O Cyclopentanol 1AC1
1888 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1889 C5H10O Pentanal 1A'C1
1890 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1891 C5H10S 3-Ethylthio-1-propene 1A'C1
1892 C5H10S Cyclopentanethiol 1AC1
1893 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1894 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1895 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1896 C4H10O2 1,3-Butanediol 1AC1
1897 C4H10O2 1,4-Butanediol 1AgC2h
1898 C4H10O2 1,4-Butanediol   
1899 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1900 C4H10OS Diethyl sulfoxide 1AC1
1901 C4H10S2 1,4-Butanedithiol 1AgC2h
1902 C4H11NO Diethylhydroxylamine 1A'Cs
1903 C5H12O 1-Butanol, 2-methyl- 1AC1
1904 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1905 C5H12O 1-Pentanol 1A'Cs
1906 C5H12O 2-Butanol, 3-methyl- 1AC1
1907 C5H12O 2-Pentanol 1AC1
1908 C5H12O 3-Pentanol 1AC1
1909 C5H12O Butane, 1-methoxy- 1A'Cs
1910 C5H12O Propane, 1-ethoxy- 1A'Cs
1911 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1912 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1913 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1914 C5H12S 1-Pentanethiol 1A'C1
1915 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
1916 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1917 C5H12S Butane, 1-(methylthio)- 1A'Cs
1918 C5H12S Ethyl propyl sulfide 1A'Cs
1919 C5H12S Propane, 2-(ethylthio)- 1A'C1
1920 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1921 C4F2 difluorobutadiyne   
1922 ClCOClCO Oxalyl chloride 1AGC2h
1923 CF3CN Acetonitrile, trifluoro- 1A1C3v
1924 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
1925 B2F4 Diboron tetrafluoride 1AGD2h
1926 B2Cl4 Diboron tetrachloride 1A1D2
1927 C2F4 Tetrafluoroethylene 1AgD2h
1928 C2F4+ Tetrafluoroethylene cation 2B3uD2h
1929 C2ClF3 Ethene, chlorotrifluoro-   
1930 CF2CCl2 difluorodichloroethylene 1A1C2v
1931 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1932 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1933 C2Cl4 Tetrachloroethylene 1AgD2h
1934 C2Br4 tetrabromoethene   
1935 CF3OF Trifluoromethylhypofluorite 1A'Cs
1936 SiF5- silicon pentafluoride anion   
1937 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1938 PF5 Phosphorus pentafluoride 1A1'D3h
1939 AsF5 Arsenic pentafluoride 1A1'D3h
1940 PCl5 Phosphorus pentachloride 1A1'C4v
1941 SF5 Sulfur pentafluoride 2A1C4v
1942 SF5+ pentafluoro sulfur cation 1A1'D3h
1943 BrF5 bromine pentafluoride 1A1C4v
1944 ClF5 chlorinepentafluoride 1A1C4v
1945 CF3CHO trifluoroacetaldehyde 1A'Cs
1946 CCl3CHO trichloroacetaldehyde 1A'Cs
1947 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1948 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1949 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1950 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1951 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1952 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1953 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1954 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1955 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1956 CF3COOH trifluoroacetic acid 1A'Cs
1957 C4H3ClO Furan, 2-chloro 1A'Cs
1958 C4H3ClO Furan,3-chloro 1A'Cs
1959 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1960 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
1961 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
1962 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1963 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1964 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1965 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1966 C5H11Cl Pentane, 1-chloro- 1A'Cs
1967 C4H8O2 Butanoic acid 1AC1
1968 C6H5CH2 benzyl radical 2B1Cs
1969 C7H7 cycloheptatrienyl radical 2A2C2v
1970 C7H7+ cycloheptatrienyl cation 1A1'D7h
1971 C6H5CH3 toluene 1A'Cs
1972 C7H8 Norbornadiene 1A1C2v
1973 C7H12 Norbornane 1A1C2v
1974 C7H14 cycloheptane 1AC2
1975 C7H16 2-methylhexane 1AC1
1976 C7H16 3-methylhexane 1AC1
1977 C7H16 heptane 1A1C2v
1978 CH(CN)3 tricyanomethane   
1979 HN=C=C(CN)2 Dicyanoketenimine   
1980 C6H7N 2-Methylpyridine 1A'Cs
1981 C6H5NH2 aniline 1A'Cs
1982 C6H15N triethylamine 1AC3
1983 N2O5 Dinitrogen pentoxide 1A'Cs
1984 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1985 C5H4O2 furfural 1A'OCCO cis
1986 C5H4O2 furfural 1A'OCCO trans
1987 C6H5O phenoxy radical 2B1C2v
1988 C5H5NO 2(1H)-Pyridinone 1A'Cs
1989 C5H5NO 2(3H)-Pyridinone 1ACs
1990 C5H5NO 2(5H)-Pyridinone 1A'Cs
1991 C5H5NO 2-Pyridinol 1A'Cs
1992 C5H5NO 3(2H)-Pyridinone 1A'Cs
1993 C5H5NO 3(4H)-Pyridinone 1A'C1
1994 C5H5NO 3(6H)-Pyridinone 1A'Cs
1995 C5H5NO 3-Pyridinol 1A'Cs
1996 C5H5NO 4(1H)-Pryidinone 1A'Cs
1997 C5H5NO 4(3H)-Pryidinone 1A'Cs
1998 C5H5NO 4-Pyridinol 1A'Cs
1999 C6H5OH phenol 1A'Cs
2000 C6H6O 2,5-Cyclohexadienone 1A1C2v
2001 HO2CCHNH2CH2OH Serine 1AC1
2002 C5H8O2 Acetylacetone 1AC2
2003 C7H10 Norbornene   
2004 C6H10O cyclohexanone 1A'Cs
2005 C6H12O Oxepane   
2006 C3H7OC3H7 di-n-propyl ether 1A1C2v
2007 C3H7OC3H7 di-n-propyl ether 1AC2
2008 F2CCCF2 tetrafluoroallene   
2009 CF3COO- trifluoro acetate anion 1A'Cs
2010 CF3COF trifluoroacetyl fluoride 1A'Cs
2011 PF6 Hexafluorophosphate neutral 2B2C2v
2012 PF6- Hexafluorophosphate ion 1A1GOh
2013 SF6 Sulfur Hexafluoride 1A1GOh
2014 SeF6 Selenium hexafluoride 1A1GOh
2015 SF5Cl sulfur chloropentafluoride 1A1C4v
2016 CF3CHF2 pentafluoroethane 1A'Cs
2017 C6H5F Fluorobenzene 1A1C2v
2018 C6H5Cl chlorobenzene 1A1C2v
2019 C6H5Br bromobenzene 1A1C2v
2020 C8H6 Calicene 1A1C2v
2021 C6H5CCH phenylacetylene 1A1C2v
2022 C8H6 benzocyclobutadiene 1A1C2v
2023 C8H6 Pentalene 1AgC2h
2024 C6H5CHCH2 Styrene 1A'Cs
2025 C8H8 cubane 1A1GOh
2026 C8H8 cyclooctatetraene 1A1D2d
2027 C6H5CH2CH3 Ethylbenzene 1A'Cs
2028 CH3C6H4CH3 meta-xylene 1A'Cs
2029 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2030 C8H16 cyclooctane 1A1D4d
2031 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2032 C8H18 Octane 1AGC2h
2033 C6H12N2 Triethylenediamine 1A1'D3h
2034 C6H12N2 Triethylenediamine 1A1D3
2035 S4N4 Tetrasulfur tetranitride   
2036 S8 Octasulfur 1A1D4d
2037 C6H4O2 parabenzoquinone 1AgD2h
2038 C6H5CHO benzaldehyde 1A'Cs
2039 C6H5OCH3 Anisole 1A'Cs
2040 C5H9NO2 Proline 1AC1
2041 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2042 C4F4 tetrafluorcyclobutadiene 1AGC2h
2043 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2044 CF3CF2Cl pentafluorochloroethane 1A'Cs
2045 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2046 C2F6 hexafluoroethane 1A1gD3d
2047 C2Cl6 hexachloroethane 1A1gD3d
2048 C6H4F2 orthodifluorobenzene 1A1C2v
2049 C6H4F2 1,4-difluorobenzene 1AgD2h
2050 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2051 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2052 C6H4Cl2 1,4-dichlorobenzene   
2053 C6H5NO nitrosobenzene 1A'Cs
2054 C9H8 Indene 1A'Cs
2055 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2056 C9H12 n-propyl benzene 1A'Cs
2057 C9H20 Nonane 1A1C2v
2058 C(CN)4 tetracyanomethane 1A1Td
2059 C5H4N4 purine 1ACs
2060 C8H7N Indole 1A'Cs
2061 C3H3N3O3 cyanuric acid 1A1'D3h
2062 C6H5NO2 Nitrobenzene 1A1C2v
2063 C6H5COOH benzoic acid 1A'Cs
2064 CH3COC6H5 acetophenone 1AC1
2065 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2066 C3F6 hexafluoropropene   
2067 C6H3F3 Benzene trifluoride 123 1A1C2v
2068 C8H18O 1-Octanol   
2069 C10H8 Azulene 1A1C2v
2070 C10H8 naphthalene 1AgD2h
2071 C10H10 bullvalene   
2072 C10H16 adamantane 1A1Td
2073 C6N4 Tetracyanoethylene 1AGD2h
2074 C10H22 Decane 1AGC2h
2075 C4F6 perfluorobutadiene 1AgC2h
2076 C4F6 perfluorobutadiene 1AC2
2077 C3F8 perfluoropropane 1A1C2v
2078 B12H12-- Dodecahydrododecaborate(2-)   
2079 C12H8 biphenylene 1AgD2h
2080 C12H10 biphenyl 1AD2
2081 C12H10 Heptalene 1AC2
2082 C6H12O6 Inositol 1A1GD3d
2083 C6F6 hexafluorobenzene 1A1GD6h
2084 S2F10 disulphur decafluoride   
2085 C13H10 Fluorene   
2086 C14H10 Anthracene 1AgD2h
2087 C14H14 Bibenzyl 1AC2
2088 C12H10N2 azobenzene 1AGC2h
2089 C6H5COC6H5 benzophenone 1AC2
2090 C16H10 Pyrene 1AgD2h
2091 C19H16 Triphenylmethane 1AC3
2092 C24H12 Coronene 1A1GD6h
2093 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 k  
8 K- Potassium atom anion k-  
9 K+ Potassium atom cation k+  
10 Cu- Copper atom anion cu-  
11 Cu+ Copper atom cation cu+  
12 KH Potassium hydride kh  
13 KH+ Potassium hydrogen cation kh+  
14 Be- Beryllium atom anion be-  
15 Mg- Magnesium atom anion mg-  
16 Ca- Calcium atom anion ca-  
17 Ca+ Calcium atom cation ca+  
18 Zn- Zinc atom anion zn-  
19 Zn+ Zinc atom cation zn+  
20 CaH2 Calcium Hydride cah2  
21 B- Boron atom anion b-  
22 BH3- boron trihydride anion bh3-  
23 C- Carbon atom anion c-  
24 Ti- Titanium atom anion ti-  
25 Ti+ Titanium atom cation ti+  
26 Sn Tin atom sn  
27 Sn+ Tin cation sn+  
28 CH+ Methylidyne cation ch+  
29 SnH4 Stannane snh4  
30 N- Nitrogen atom anion n-  
31 P- Phosphorus atom anion p-  
32 P+ Phosphorus atom cation p+  
33 Sb Antimony atom sb  
34 SbH Antimony monohydride sbh  
35 SbH3 Stibine sbh3  
36 O- Oxygen atom anion o-  
37 Cr Chromium atom cr  
38 Te Tellurium atom te  
39 Te+ Tellurium atom cation te+  
40 TeH Telluryl radical teh  
41 H2Te Hydrogen Telluride h2te  
42 Mn Manganese atom mn  
43 I Iodine atom iodine  
44 I- Iodine atom anion iodine-  
45 I+ Iodine atom cation iodine+  
46 HI Hydrogen iodide hi  
47 HI+ Hydrogen iodide cation hi+  
48 H2I+ Iodonium h2i+  
49 Ne- Neon atom anion ne-  
50 Ar- Argon atom anion ar-  
51 Ar+ Argon atom cation ar+  
52 Xe Xenon atom xe  
53 NeH+ neon hydrogen cation neh+  
54 XeH+ Xenon, protonated xeh+  
55 Co Cobalt atom cobalt  
56 Ni Nickel atom ni  
57 LiK Lithium Potassium lik  
58 NaK Sodium Potassium nak  
59 NaK+ Sodium Potassium diatomic cation nak+  
60 K2 Potassium diatomic k2  
61 CCH2 vinylidene vinylidene  
62 CuCH3 monomethyl copper cuch3  
63 C2H5+ Ethyl cation c2h5+  
64 LiN+ Lithium Nitride cation lin+  
65 SbN Antimony nitride sbn  
66 As2 Arsenic diatomic as2  
67 HCN- Hydrogen cyanide anion hcn-  
68 CNH2+ N-protonated hydrogen isocyanide cnh2+  
69 H2CN+ hydrocyanonium cation h2cn+  
70 HCNH+ N-protonated HCN hcnh+  
71 CH3NH3+ protonated methylamine ch3nh3+  
72 KO Potassium monoxide ko  
73 KO+ Potassium monoxide cation ko+  
74 ZnS Zinc sulfide zns  
75 AsO Arsenic monoxide aso  
76 TeO Tellurium monoxide teo  
77 Te2 Tellurium diatomic te2  
78 KOH Potassium hydroxide koh  
79 HCS- Thioformyl anion hcs-  
80 HCS+ Thioformyl cation hcs+  
81 HNS Sulfur imide hns  
82 KF Potassium Fluoride kf  
83 KCl Potassium Chloride kcl  
84 KBr Potassium Bromide kbr  
85 LiI Lithium Iodide lii  
86 NaI Sodium Iodide nai  
87 KI Potassium Iodide ki  
88 ZnF- Zinc monofluoride anion znf-  
89 ZnF+ Zinc monofluoride cation znf+  
90 AlI Aluminum monoiodide ali  
91 SbF Antimony monofluoride sbf  
92 SbCl Antimony monochloride sbcl  
93 IO Iodine monoxide io  
94 IF Iodine monofluoride if  
95 ICl Iodine monochloride icl  
96 IBr Iodine monobromide ibr  
97 I2 Iodine diatomic i2  
98 I2+ Iodine diatomic cation i2+  
99 HOI Hypoiodous acid hoi  
100 FHF Hydrogen difluoride fhf  
101 H2F2 Hydrogen fluoride dimer h2f2  
102 CH3I methyl iodide ch3i  
103 SiH3I Silyl Iodide sih3i  
104 C3H3- Propargyl anion c3h3-  
105 C3H3+ cyclopropenyl cation cpr+  
106 KCN Potassium cyanide kcn  
107 CuCN Copper cyanide cucn  
108 N3- azide anion n3-  
109 HCNN diazomethyl radical hcnn  
110 CH2NCH3 N-methylmethanimine nmm  
111 NH2BHNH2 diaminoborane nh2bhnh2  
112 NH2CH2NH3+ diaminoethane, protonated pdam  
113 CNO- fulminate cno-  
114 NCO- cyanate nco-  
115 SCN- thiocyanide anion scn-  
116 BO2- Boron dioxide anion bo2-  
117 BO2+ Boron dioxide cation bo2+  
118 CO2- Carbon dioxide anion co2-  
119 SCTe Carbon sulfide Telluride scte  
120 PO2- Phosphorus dioxide anion po2-  
121 TeO2 Tellurium Dioxide teo2  
122 CS2H+ Carbon disulfide, protonated cs2h+  
123 HNNO nitrosoazane hnno  
124 CH2CHO Vinyloxy radical ch2cho  
125 CH2OOH CH2OOH radical ch2ooh  
126 NH3CHO+ Formamide, N-Protonated nh3cho+  
127 ICN Cyanogen iodide icn  
128 ZnCl2 Zinc dichloride zncl2  
129 BrNO Nitrosyl bromide brno  
130 INO Nitrosyl iodide ino  
131 CCl2- dichloromethylene anion ccl2-  
132 ClS2 Sulfur chloride cls2  
133 BrOCl Bromine hypochlorite brocl  
134 BrOBr Bromine oxide brobr  
135 I3- triiodide i3-  
136 COHCl Formyl chloride cohcl  
137 COHBr Formyl bromide cohbr  
138 HOClO Chlorous acid hoclo  
139 CH2FI fluoroiodomethane ch2fi  
140 CH2ClI chloroiodomethane ch2cli  
141 CH2BrI bromoiodomethane ch2bri  
142 CH2I2 Diiodomethane ch2i2  
143 C2H3I Vinyl iodide c2h3i  
144 CH3SiFH2 fluoromethylsilane ch3sifh2  
145 C2H5I Ethyl iodide c2h5i  
146 XeF2 Xenon difluoride xef2  
147 B(CH3)3 trimethylborane bme3  
148 C3H7N Azetidine azet  
149 As(CH3)3 trimethyl arsine tmas  
150 Li2O2 dilithium dioxide li2o2  
151 K2O2 dipotassium dioxide k2o2  
152 SO3- Sulfur trioxide anion so3-  
153 TeO3 Tellurium trioxide teo3  
154 C2H2CO cyclopropenone c2h2co  
155 HCCCHO 2-propynal hcccho  
156 H2CS3 thiocarbonic acid h2cs3  
157 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
158 CH3COHCH3+ acetone, protonated acetoneh+  
159 CH3OC2H5 Ethane, methoxy- etome  
160 Na2F2 Sodium Fluoride Dimer na2f2  
161 BrONO Bromine nitrite brono  
162 COFCl Carbonic chloride fluoride cofcl  
163 COBr2 Carbonic dibromide cobr2  
164 BF3- Borane, trifluoro- anion bf3-  
165 AlBr3 Aluminum Bromide albr3  
166 ClO3 Chlorine trioxide clo3  
167 BrO3- Bromate anion bro3-  
168 AsF3 Arsenic trifluoride asf3  
169 SbF3 Antimony Trifluoride sbf3  
170 SbCl3 Antimony Trichloride sbcl3  
171 AsBr3 Arsenic tribromide asbr3  
172 NI3 Nitrogen triiodide ni3  
173 PI3 Phosphorus triiodide pi3  
174 IF3 iodone trifluoride if3  
175 CHF2I difluoroiodomethane chf2i  
176 CHFClI fluorochloroiodomethane chfcli  
177 CHCl2I dichloroiodomethane chcl2i  
178 CHClBr2 Methane, dibromochloro- chclbr2  
179 CHI3 Iodoform chi3  
180 C2H2Br2 1,1-dibromoethene c2h2br2  
181 CH2FCHO Fluoroacetaldehyde ch2fcho  
182 CH2CFCH3 2-fluoropropene 2fpro  
183 C3H9O+ trimethyl oxonium cation c3h9o+  
184 CH3CCCH2CH3 2-Pentyne 2pentyne  
185 C2H3N3 1H-1,2,4-Triazole c288880  
186 C4H5N 2H-pyrrole pyrrole2  
187 C4H5N 3H-pyrrole pyrrole3  
188 CH2CHCH2CN Allylcyanide ch2chch2cn  
189 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
190 CH3C(O)OO acetyl peroxy radical ch3coo2  
191 C4H8O Furan, tetrahydro- thf  
192 C4H10O+ 1-Butanol cation butanol1+  
193 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
194 TiCl4 Titanium tetrachloride ticl4  
195 CCl4+ Carbon tetrachloride cation ccl4+  
196 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
197 CF3I trifluoroiodomethane cf3i  
198 CCl3I trichloroiodomethane ccl3i  
199 CFClBrI fluorochlorobromoiodomethane cfclbri  
200 CF2I2 difluorodiiodomethane cf2i2  
201 CCl2I2 dichlorodiiodomethane ccl2i2  
202 CBr3I tribromoiododmethane cbr3i  
203 CI4 tetraiodomethane ci4  
204 SiI4 silicon tetraiodide sii4  
205 C2HF3+ Trifluoroethylene cation c2hf3+  
206 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
207 CHClCCHCl 1,3-dichloroallene chclcchcl  
208 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
209 NH3BCl3 Amminetrichloroboron nh3bcl3  
210 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
211 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
212 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
213 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
214 C4H9F 1-fluorobutane butaf1  
215 CH3CHFCH2CH3 2-fluorobutane butaf2  
216 XeF4 Xenon tetrafluoride xef4  
217 C6H6 3,4-Dimethylenecyclobutene cb34m  
218 C6H6+ Benzene cation c6h6+  
219 C6H8 1,3-Cyclohexadiene cyhexadiene13  
220 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
221 C6H12 2,3-dimethyl-but-2-ene tmeet  
222 C5H5N E-2,4-pentadienenitrile bdcn  
223 Li2CO3 Lithium Carbonate li2co3  
224 C4H4O2 2(5H)-Furanone furanone  
225 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
226 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
227 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
228 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
229 C5H12S 2-Butanethiol, 2-methyl- c1679090  
230 C2FCl3 fluorotrichloroethene c2fcl3  
231 SbCl5 Antimony pentachloride sbcl5  
232 IF5 pentafluoroiodine if5  
233 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
234 C7H8 cycloheptatriene cht  
235 C7H8 Quadricyclane qucy  
236 C6H13N 2-Methylpiperidine pip2m  
237 C6H13N cyclohexanamine cham  
238 C4H2O3 Maleic Anhydride malan  
239 C6H6O 2,4-Cyclohexadienone c24599573  
240 C6H5SH Benzenethiol phsh  
241 C4H8O2S Sulfolane sulfolane  
242 CH(C2H3)3 trivinyl methane tvm  
243 C6H12O hexanal c6h12o  
244 CF3COCl trifluoroacetyl chloride cf3cocl  
245 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
246 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
247 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
248 CCl3CHCl2 pentachloroethane ccl3chcl2  
249 CH3C6H4CH3 paraxylene pxylene  
250 C6H5CN phenyl cyanide phcn  
251 C4O4-- squarate dianion c4o4--  
252 C4H4N2O2 Uracil uracil  
253 C6H12O2 Methyl pivalate c598981  
254 C6H12O2 Hexanoic acid hexa  
255 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
256 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
257 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
258 IF7 Iodine heptafluoride if7  
259 C6H4F2 metadifluorobenzene mdfb  
260 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
261 Fe(CO)5 Iron pentacarbonyl ipc  
262 Fe(C5H5)2 ferrocene fecp2  
263 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
264 C12H8 Acenaphthylene acenaph  
265 C14H10 Phenanthrene phenanthrene  
266 C18H12 Tetracene tetracene