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List of which calculations are completed at mPW1PW91 /6-31G

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
4 D2 Deuterium diatomic 1ΣgD∞h
5 H2 Hydrogen diatomic 1ΣgD∞h
6 H2- hydrogen diatomic anion 2Σu+D∞h
7 H2+ Hydrogen cation 2Σg+D∞h
8 HD Deuterium hydride 1ΣgD∞h
9 H3+ hydrogen trimer cation 1A1'D3h
10 He Helium atom 1SKh
11 He Helium atom   
12 He- Helium atom anion 2SKh
13 He+ Helium atom cation 2SKh
14 HeH+ Helium hydride cation 1ΣC∞v
15 He2+ helium diatomic cation 2ΣuD∞h
16 Li Lithium atom 2SKh
17 Li- Lithium atom anion 1SKh
18 Li+ Lithium atom cation 1SKh
19 Na Sodium atom 2SKh
20 Na- Sodium atom anion 1SKh
21 Na+ Sodium atom cation 1SKh
22 K Potassium atom 2SKh
23 K- Potassium atom anion 1SKh
24 K+ Potassium atom cation 1SKh
25 Cu Copper atom 2SKh
26 Cu- Copper atom anion 1SKh
27 Cu+ Copper atom cation 1SKh
28 LiH Lithium Hydride 1ΣC∞v
29 LiH- lithium hydride anion 2ΣC∞v
30 LiH+ lithium hydride cation 2ΣC∞v
31 NaH sodium hydride 1ΣC∞v
32 NaH- sodium hydride anion 2ΣC∞v
33 NaH+ sodium hydride cation 2ΣC∞v
34 KH Potassium hydride 1ΣC∞v
35 KH+ Potassium hydrogen cation 2ΣC∞v
36 CuH Copper monohydride 1ΣC∞v
37 Be Beryllium atom 1SKh
38 Be- Beryllium atom anion 2PKh
39 Be+ Beryllium atom cation 2SKh
40 Mg Magnesium atom 1SKh
41 Mg- Magnesium atom anion 2PKh
42 Mg+ Magnesium atom cation 2SKh
43 Ca Calcium atom 1SKh
44 Ca- Calcium atom anion 2DKh
45 Ca+ Calcium atom cation 2SKh
46 Zn Zinc atom 1SKh
47 BeH beryllium monohydride 2ΣC∞v
48 BeH- berylium monohydride anion 1ΣC∞v
49 BeH+ beryllium monohydride cation 1ΣC∞v
50 MgH magnesium monohydride 2ΣC∞v
51 MgH- magnesium monohydride anion 1ΣC∞v
52 MgH+ magnesium monohydride cation 1ΣC∞v
53 CaH Calcium monohydride 2ΣC∞v
54 CaH+ Calcium monohydride cation 2ΣC∞v
55 TiH Titanium monohydride 4ΦC∞v
56 ZnH Zinc monohydride 2ΣC∞v
57 ZnH+ Zinc, protonated   
58 BeH2 beryllium dihydride 1ΣgD∞h
59 BeH2+ Beryllium dihydride cation 2ΣC∞v
60 BeH2+ Beryllium dihydride cation 2ΣuD∞h
61 BeH2+ Beryllium dihydride cation   
62 MgH2 magnesium dihydride 1ΣgD∞h
63 CaH2 Calcium Hydride 1ΣgD∞h
64 ZnH2 Zinc hydride 1ΣgD∞h
65 B Boron atom 2PKh
66 B Boron atom 4PKh
67 B- Boron atom anion 3PKh
68 B+ Boron atom cation 1SKh
69 Al Aluminum atom 2PKh
70 Al- Aluminum atom anion 3PKh
71 Al+ Aluminum atom cation 1SKh
72 Sc Scandium atom 2DKh
73 Sc+ Scandium cation 3DKh
74 Ga Gallium atom 2P 
75 Ga- Gallium atom anion 3POh
76 Ga+ Gallium atom cation 1S 
77 BH Boron monohydride 1ΣC∞v
78 BH Boron monohydride 3ΠC∞v
79 BH- boron monohydride anion 2ΠC∞v
80 BH- boron monohydride anion 4ΣC∞v
81 BH+ boron monohydride cation 2ΣC∞v
82 AlH aluminum monohydride 1ΣC∞v
83 AlH- aluminum monohydride anion 2ΠC∞v
84 AlH+ aluminum monohydride cation 2ΣC∞v
85 ScH Scandium monohydride 1ΣC∞v
86 ScH+ Scandium monohydride cation 2ΣC∞v
87 GaH Gallium monohydride 1ΣC∞v
88 GaH+ Gallium monohydride cation 2ΣC∞v
89 BH2 boron dihydride 2A1C2v
90 BH2- boron dihydride anion 3B1C2v
91 BH2- boron dihydride anion 1A1C2v
92 BH2+ Boron dihydride cation 1ΣgD∞h
93 AlH2 aluminum dihydride 2A1C2v
94 AlH2- aluminum dihydride anion 1A1C2v
95 AlH2+ aluminum dihydride cation 1ΣgD∞h
96 BH3 boron trihydride 1A1'D3h
97 BH3- boron trihydride anion 2A2"D3h
98 BH3+ boron trihydride cation 2E'D3h
99 BH3+ boron trihydride cation 2B2C2v
100 BH3+ boron trihydride cation  C2v
101 AlH3 aluminum trihydride 1A1'D3h
102 AlH3- aluminum trihydride anion 2A2"D3h
103 AlH3- aluminum trihydride anion  C3v
104 AlH3+ aluminum trihydride cation 2ED3h
105 AlH3+ aluminum trihydride cation 2A1C2v
106 ScH3 Scandium trihydride 1A1'D3h
107 ScH3 Scandium trihydride 1A1C3v
108 GaH3 Gallium trihydride 1A1'D3h
109 BH4 borohydride 2B2C2v
110 BH4- borohydride anion 1A1Td
111 AlH4- Aluminum tetrahydride anion 1A1Td
112 C Carbon atom 3P0Kh
113 C Carbon atom 3P1Kh
114 C- Carbon atom anion 4SKh
115 C- Carbon atom anion 2DKh
116 C+ Carbon atom cation 2PKh
117 Si Silicon atom 3PKh
118 Si Silicon atom 1SKh
119 Si- Silicon atom anion 4SKh
120 Si+ Silicon atom cation 2PKh
121 Ti Titanium atom 3FKh
122 Ge Germanium atom 3PKh
123 Ge- Germanium anion 4SKh
124 Ge+ Germanium cation 2PKh
125 CH Methylidyne 2Π1/2C∞v
126 CH Methylidyne 4Σ-C∞v
127 CH- methylidyne anion 3ΣC∞v
128 CH+ Methylidyne cation 1ΣC∞v
129 SiH Silylidyne 2ΠC∞v
130 SiH- silicon monohydride anion 3ΣC∞v
131 SiH+ silicon monohydride cation 1ΣC∞v
132 GeH germylidene 2ΠC∞v
133 GeH+ Germaniun monohyrdide cation 1ΣC∞v
134 CH2 Methylene 3B1C2v
135 CH2 Methylene 3ΣGD∞h
136 CH2 Methylene 1A1C2v
137 CH2- methylene anion 2B1C2v
138 CH2+ methylene cation 2A1C2v
139 CH2+ methylene cation 2ΠD∞h
140 SiH2 silicon dihydride 1A1C2v
141 SiH2 silicon dihydride 3B1C2v
142 SiH2- silicon dihydride anion 2B1C2v
143 SiH2+ silicon dihydride cation 2A1C2v
144 GeH2 germylene 1A1C2v
145 GeH2- germylene anion 2B1C2v
146 CH3 Methyl radical 2A1D3h
147 CH3- methyl anion 1A1C3v
148 CH3+ methyl cation 1A1'D3h
149 SiH3 Silyl radical 2A1C3v
150 SiH3- Silyl anion 1A1C3v
151 SiH3+ Silyl cation 1A1'D3h
152 GeH3 Germyl radical 2A1C3v
153 GeH3+ germyl cation 1A1'D3h
154 CD4 methane-d4 1A1Td
155 CH2D2 methane-d2 1A1C2v
156 CH3D methane-d 1A1C3v
157 CH4 Methane 1A1Td
158 CH4- Methane anion 2A1Td
159 CH4- Methane anion 2A1C3v
160 CH4+ Methane cation 2B1C2v
161 CH4+ Methane cation 2T2Td
162 CH4+ Methane cation 2B2D2d
163 CHD3 methane-d3 1A1C3v
164 SiH2D2 silane-d2   
165 SiH4 Silane 1A1Td
166 GeH4 Germane 1A1Td
167 SiH5+ Silane, protonated   
168 N Nitrogen atom 4SKh
169 N- Nitrogen atom anion 3SKh
170 N+ Nitrogen atom cation 3PKh
171 P Phosphorus atom 4SKh
172 P- Phosphorus atom anion 3PKh
173 P+ Phosphorus atom cation 3PKh
174 V Vanadium atom 4FKh
175 V+ Vanadium atom cation 5DKh
176 As Arsenic atomic 4SKh
177 As- Arsenic anion 3PKh
178 As+ Arsenic cation 3PKh
179 NH Imidogen 3Σ-C∞v
180 NH Imidogen 1Σ+C∞v
181 NH- Imidogen anion 2ΠC∞v
182 NH+ imidogen cation 2ΠC∞v
183 PH phosphorus monohydride 3Σ-C∞v
184 PH phosphorus monohydride 1ΔC∞v
185 PH- phosphorus monohydride anion 2ΠC∞v
186 PH+ phosphorus monohydride cation 2ΠC∞v
187 AsH Arsenic monohydride 3ΣC∞v
188 AsH Arsenic monohydride 1ΣC∞v
189 AsH+ Arsenic monohydride cation 2ΠC∞v
190 ND2 Amidogen-d2 2B1C2v
191 NH2 Amino radical 2B1C2v
192 NH2- amino anion 1A1C2v
193 NH2+ Amino cation 3B1C2v
194 NH2+ Amino cation 1A1C2v
195 PH2 Phosphino radical 2B1C2v
196 PH2- Phosphino anion 1A1C2v
197 PH2+ Phosphino cation 1A1C2v
198 AsH2 Arsenic dihydride 2A1C2v
199 AsH2+ Arsenic dihydride cation 1A1C2v
200 ND3 Ammonia-d3 1A1C3v
201 NH3 Ammonia 1A1C3v
202 NH3- Ammonia anion 2A1C3v
203 NH3+ ammonia cation 2A2"D3h
204 PH3 Phosphine 1A1C3v
205 PH3+ Phosphine cation 2A1C3v
206 AsH3 Arsine 1A1C3v
207 AsH3+ Arsine cation 2A1C3v
208 AsH4+ Arsonium   
209 NH4 Ammonium radical   
210 NH4+ ammonium cation 1A1Td
211 PH4 Phosphoranyl radical   
212 PH4+ phosphonium cation   
213 O Oxygen atom 3SKh
214 O- Oxygen atom anion 2PKh
215 O+ Oxygen atom cation 4SKh
216 S Sulfur atom 3PKh
217 S Sulfur atom   
218 S- Sulfur atom anion 2PKh
219 S+ Sulfur atom cation 4SKh
220 Se Selenium atom 3PKh
221 Se- Selenium atom anion 2PKh
222 Se+ Selenium atom cation 4SKh
223 DO Hydroxyl-d 2ΠC∞v
224 OH Hydroxyl radical 2ΠC∞v
225 OH- hydroxide anion 1ΣC∞v
226 OH+ hydoxyl cation 3ΣC∞v
227 OH+ hydoxyl cation 1ΣC∞v
228 DS Mercapto-d 2ΠC∞v
229 HS Mercapto radical 2ΠC∞v
230 HS- mercapto anion 1ΣC∞v
231 HS+ sulfur monohydride cation 3ΣC∞v
232 CrH Chromium hydride 6ΣC∞v
233 CrH+ Chromium hydride cation 5ΣC∞v
234 HSe Selenium monohydride 2ΠC∞v
235 HSe- selenium monohydride anion 1ΣC∞v
236 HSe+ selenium monohydride cation 3ΣC∞v
237 HSe+ selenium monohydride cation 1ΣC∞v
238 D2O Deuterium oxide 1A1C2v
239 H2O Water 1A1C2v
240 H2O- water anion 2A1C2v
241 H2O- water anion 2A'Cs
242 H2O+ water cation 2B1C2v
243 HDO Water-d1 1A1C2v
244 D2S Hydrogen sulfide-d2 1A1C2v
245 H2S Hydrogen sulfide 1A1C2v
246 H2S- Hydrogen sulfide anion 2A'Cs
247 H2S+ Hydrogen sulfide cation 2B1C2v
248 H2Se Hydrogen selenide 1A1C2v
249 H2Se+ Hydrogen selenide cation 2B1C2v
250 H3O+ hydronium cation 1A1C3v
251 H3S+ Sulfonium cation 1A1C3v
252 H3Se+ Hydrogen Selenide, protonated 1A1C3v
253 F Fluorine atom 2PKh
254 F- Fluorine atom anion 1SKh
255 F+ Fluorine atom cation 3SKh
256 F+ Fluorine atom cation 1DKh
257 Cl Chlorine atom 2PKh
258 Cl- Chlorine atom anion 1SKh
259 Cl+ Chlorine atom cation 3PKh
260 Cl+ Chlorine atom cation 1DKh
261 Br Bromine atom 2PKh
262 Br- Bromine atom anion 1SKh
263 Br+ Bromine atom cation 3PKh
264 DF Hydrofluoric acid-d 1ΣC∞v
265 HF Hydrogen fluoride 1ΣC∞v
266 HF- hydrogen fluoride anion 2ΣC∞v
267 HF+ hydrogen fluoride cation 2ΠC∞v
268 DCl Hydrochloric acid-d 1ΣC∞v
269 HCl Hydrogen chloride 1ΣC∞v
270 HCl- hydrogen chloride anion 2ΣC∞v
271 HCl+ hydrogen chloride cation 2ΠC∞v
272 HBr hydrogen bromide 1ΣC∞v
273 HBr- hydrogen bromide anion 2ΣC∞v
274 HBr+ hydrogen bromide cation 2ΠC∞v
275 H2F+ dihydrogen fluoride cation 1A1C2v
276 H2Cl+ dihydrogen monochloride cation 1A1C2v
277 H2Br+ protonated hydrogen bromide 2A1C2v
278 Ne Neon atom 1SKh
279 Ne Neon atom   
280 Ne- Neon atom anion 2SKh
281 Ne+ Neon atom cation 2PKh
282 Ar Argon atom 1SKh
283 Ar- Argon atom anion 2SKh
284 Ar+ Argon atom cation 2PKh
285 Kr Krypton atom 1SKh
286 Kr+ Krypton cation 2PKh
287 HeLi+ Helium Lithium cation   
288 NeH neon hydrogen 2ΣC∞v
289 NeH+ neon hydrogen cation 1ΣC∞v
290 ArH+ Argon hydride cation 1ΣC∞v
291 KrH+ Protonated Krypton 1ΣC∞v
292 H2Ar H2 Ar dimer 1ΣC∞v
293 Li2 Lithium diatomic 1ΣgD∞v
294 Li2- lithium diatomic anion 2ΣuD∞h
295 Li2+ lithium diatomic cation 2ΣgD∞h
296 NaLi lithium sodium 1ΣC∞v
297 NaLi- lithium sodium anion 2ΣC∞v
298 NaLi+ lithium sodium cation 2ΣC∞v
299 LiK Lithium Potassium 1ΣC∞v
300 Na2 Sodium diatomic 1ΣgD∞h
301 Na2- sodium diatomic anion 2ΣuD∞h
302 Na2+ sodium diatomic cation 2ΣgD∞h
303 NaK Sodium Potassium 1ΣC∞v
304 NaK+ Sodium Potassium diatomic cation 1
305 K2 Potassium diatomic 1ΣgD∞h
306 Cu2 Copper diatomic 1ΣgD∞h
307 LiBe Lithium Beryllium 2ΣC∞v
308 LiMg Lithium magnesium 2ΣC∞v
309 NaBe Sodium Beryllium 2ΣC∞v
310 NaMg Sodium Magnesium 2ΣC∞v
311 Be2 Beryllium diatomic 1ΣgD∞h
312 Be2 Beryllium diatomic 3ΠgD∞h
313 Be2- Beryllium diatomic anion 2ΠuD∞h
314 Be2+ Beryllium diatomic cation 2ΣuD∞h
315 BeMg Beryllium Magnesium 1ΣC∞v
316 Mg2 Magnesium diatomic 1ΣgD∞h
317 Mg2- magnesium diatomic anion 2ΠUD∞h
318 Mg2+ magnesium diatomic cation 2ΣuD∞h
319 Ca2 Calcium diatomic 1ΣGD∞h
320 LiB Lithium boride 3ΠC∞v
321 LiAl Lithium Aluminum   
322 NaAl Sodium aluminum 1ΣC∞v
323 BeB Beryllium monoboride 2ΠC∞v
324 B2 Boron diatomic 3ΣgD∞h
325 B2 Boron diatomic 1ΣgD∞h
326 B2 Boron diatomic 5ΣuD∞h
327 B2- Boron diatomic anion 4ΣgD∞h
328 B2+ Boron diatomic cation 2ΠD∞h
329 BAl Boron Aluminum 3ΣC∞v
330 Al2 Aluminum diatomic 3ΣgD∞h
331 Al2 Aluminum diatomic 1ΣgD∞h
332 Al2- aluminum diatomic anion 4ΣgD∞h
333 Al2+ aluminum diatomic cation 2ΣgD∞h
334 BGa Boron Gallium 3ΣC∞v
335 AlGa Aluminum Gallium 3ΣC∞v
336 AlGa Aluminum Gallium 1ΣC∞v
337 Ga2 Gallium diatomic 3Piu 
338 HBBH Diborane(2) 3ΣGD∞h
339 LiBH4 Lithium borohydride 1A1C3v
340 B2H4 Diborane(4) D2d 1A1D2d
341 HBHHBH Diborane(4) C2V 1A1C2v
342 B2H6 Diborane 1AgD2h
343 B2H6+ Diborane cation   
344 Al2H6 dialane 1AGD2h
345 Ga2H6 digallane 1AGD2h
346 LiC Lithium Carbide 4ΣC∞v
347 BeC Beryllium Carbide 3Σ-C∞v
348 BeC Beryllium Carbide   
349 CaC Calcium monocarbide   
350 BC boron monocarbide 4Σ-C∞v
351 BC boron monocarbide 2ΠC∞v
352 BC- boron monocarbide anion 3ΠuC∞v
353 BC- boron monocarbide anion 1Σg+C∞v
354 BC+ boron monocarbide cation 3ΣC∞v
355 BC+ boron monocarbide cation 1ΣC∞v
356 AlC Aluminum carbide 4ΣC∞v
357 BSi Boron silicide 4ΣC∞v
358 BSi Boron silicide 2ΣC∞v
359 C2 Carbon diatomic 1Σg+D∞h
360 C2 Carbon diatomic 3ΠuD∞h
361 C2- carbon diatomic anion 2ΣgD∞h
362 C2+ carbon diatomic cation 4ΣgD∞h
363 C2+ carbon diatomic cation 2ΠD∞h
364 SiC silicon monocarbide 3ΣC∞v
365 SiC silicon monocarbide 1ΣC∞v
366 SiC- silicon monocarbide anion 2ΣgC∞v
367 SiC+ silicon monocarbide cation 2ΠC∞v
368 Si2 Silicon diatomic 3ΣgD∞h
369 Si2 Silicon diatomic 1ΣgD∞h
370 Si2- silcon diatomic anion 2ΣgD∞h
371 Si2+ silcon diatomic cation 2ΠD∞h
372 GeC Germanium monocarbide 1ΣC∞v
373 GeC Germanium monocarbide   
374 SiGe Silicon Germanium   
375 Ge2 Germanium diatomic 3ΣgD∞h
376 C2H Ethynyl radical 2ΣC∞v
377 C2H- Ethynyl anion 1ΣC∞v
378 C2H+ Ethynyl cation 3ΠC∞v
379 C2H+ Ethynyl cation 1ΣC∞v
380 ZnCH2 Zinc methylene 3B1C2v
381 ZnCH2 Zinc methylene 1A1C2v
382 ZnCH2 Zinc methylene 1A'Cs
383 C2H2 Acetylene 1ΣgD∞h
384 C2H2+ acetylene cation 2ΠuD∞h
385 C2H2+ acetylene cation   
386 CCH2 vinylidene 1A1C2v
387 CCH2 vinylidene 3B2C2v
388 H2CC- vinylidene anion   
389 HCCH- acetylene anion   
390 HCCH- acetylene anion   
391 Si2H2 disilyne   
392 Si2H2 disilyne   
393 Si2H2 disilyne   
394 Si2H2 disilyne   
395 CH3Li methyl lithium 1A1C3v
396 CuCH3 monomethyl copper 1A1C3v
397 ZnCH3 Zinc monomethyl 2A1C3v
398 CH2BH methyleneborane 1A1C2v
399 C2H3 vinyl 2A'Cs
400 C2H3- vinyl anion 1A'Cs
401 C2H3+ vinyl cation 1A1C2V bridging H
402 C2H3+ vinyl cation 1A1C2V HCCH2
403 C2H4 Ethylene 1AgD2h
404 C2H4- Ethylene anion 2B2gD2h
405 C2H4- Ethylene anion 2AgC2h
406 C2H4+ Ethylene cation 2B3uD2h
407 C2H4+ Ethylene cation 2B3D2
408 CH3CH methylmethylene 3A"Cs
409 CH2SiH2 silaethylene 1A1C2v
410 Si2H4 Disilene   
411 Si2H4 Disilene   
412 Si2H4 Disilene   
413 CH3BH2 methylborane 1A'Cs
414 C2H5 Ethyl radical 2A'Cs
415 C2H5- Ethyl anion 1A'Cs
416 C2H5+ Ethyl cation 1A1C2v
417 C2H6 Ethane 1A1gD3d
418 C2H6 Ethane 1A1'D3h
419 C2H6+ ethane cation 2BgC2h
420 C2H6+ ethane cation 2AgCi
421 CH3SiH3 methyl silane 1A1C3
422 Si2H6 disilane 1EuD3d
423 GeH3CH3 methyl germane 1A1C3v
424 C2H7+ Ethane, protonated 1AC2
425 LiN Lithium Nitride 3ΣC∞v
426 LiN Lithium Nitride 1ΣC∞v
427 LiN+ Lithium Nitride cation 4ΣC∞v
428 LiP Lithium monophosphide   
429 LiP Lithium monophosphide   
430 BeN Beryllium mononitride 4ΣC∞v
431 BeN Beryllium mononitride 2ΠC∞v
432 BeN- Beryllium mononitride anion 1ΣC∞v
433 BeN+ Beryllium mononitride cation 3ΣC∞v
434 BeN+ Beryllium mononitride cation 1ΣC∞v
435 MgN Magnesium Nitride   
436 MgN Magnesium Nitride   
437 BN- boron nitride anion 2ΣC∞v
438 AlN- aluminum mononitride anion 2ΣC∞v
439 AlN+ aluminum mononitride cation 2ΠC∞v
440 BP Boron monophosphide 3ΠC∞v
441 BP Boron monophosphide 1ΣC∞v
442 AlP Aluminum monophosphide 3ΣC∞v
443 AlP Aluminum monophosphide 3ΠC∞v
444 AlP Aluminum monophosphide 1ΣC∞v
445 GaN Gallium mononitride 3ΠC∞v
446 GaN Gallium mononitride 1ΣC∞v
447 GaP Gallium monophosphide 3ΣC∞v
448 GaP Gallium monophosphide 1ΣC∞v
449 GaAs Gallium arsenide 3Π 
450 GaAs Gallium arsenide 1Σ 
451 BN boron nitride 3ΠC∞v
452 BN boron nitride 1ΣC∞v
453 BN+ boron nitride cation 2ΠC∞v
454 AlN Aluminum nitride 3ΠiC∞v
455 AlN Aluminum nitride 1ΣC∞v
456 CN Cyano radical 2ΣC∞v
457 CN- cyanide anion 1ΣC∞v
458 CN+ Cyano cation 1ΣC∞v
459 CP Carbon monophosphide 2ΣC∞v
460 CP- carbon monophosphide anion 1ΣC∞v
461 CP+ carbon monophosphide cation 3ΣC∞v
462 CP+ carbon monophosphide cation 1ΣC∞v
463 SiN Silicon nitride 2ΣC∞v
464 SiN- silicon mononitride anion 1ΣC∞v
465 SiN+ silicon mononitride cation 3ΠC∞v
466 SiP Silicon monophosphide 2ΠC∞v
467 SiP- Silicon monophosphide anion 1ΣC∞v
468 SiP+ Silicon monophosphide cation 3ΣC∞v
469 SiP+ Silicon monophosphide cation 1ΣC∞v
470 N2 Nitrogen diatomic 1ΣgD∞h
471 N2 Nitrogen diatomic   
472 N2- nitrogen diatomic anion 2ΠgD∞h
473 N2+ diatomic nitrogen cation 2ΣgD∞h
474 PN Phosphorus mononitride 1ΣC∞v
475 PN- phosphorus nitride anion 2ΠC∞v
476 PN+ phosphorus nitride cation 2ΠC∞v
477 P2 Phosphorus diatomic 1ΣgD∞h
478 P2- phosphorus diatomic anion 2ΠgD∞h
479 P2+ phosphorus diatomic cation 2ΠUD∞h
480 AsN Arsenic mononitride 1ΣC∞v
481 AsP Arsenic monophosphide 1ΣC∞v
482 As2 Arsenic diatomic 1ΣgD∞h
483 HNB hydrogen nitrogen boron 2ΣC∞v
484 HNC hydrogen isocyanide 1ΣC∞v
485 HCN Hydrogen cyanide 1ΣC∞v
486 HCN- Hydrogen cyanide anion 2A'Cs
487 HCN+ hydrogen cyanide cation 2ΠC∞v
488 HNC+ hydrogen isocyanide cation   
489 HCP Phosphaethyne 1ΣC∞v
490 HCP+ Phosphaethyne cation   
491 NNH Dinitrogen monohydride 2A'Cs
492 NNH+ Dinitrogen monohydride cation 1ΣC∞v
493 HPO Hydrogen phosphorus oxide 1A'Cs
494 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
495 LiNH2 lithium amide   
496 HBNH Boranimine 1ΣC∞v
497 CNH2 Aminomethylidyne radical 2B2C2v
498 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
499 H2CN Dihydrogen cyanide radical 2B2C2v
500 H2CN+ hydrocyanonium cation 1A1C2v
501 HCNH methyleneazane 2A'CS cis
502 HCNH methyleneazane 2A'CS trans
503 HCNH+ N-protonated HCN 1ΣC∞v
504 H2NN Isodiazene   
505 N2H2 (E)-diazene 1AgC2h
506 N2H2 (Z)-Diazene 1A1C2v
507 N2H2+ trans-diazene cation 2AGC2h
508 CH2NH Methanimine 1A'Cs
509 CH2NH+ Methanimine cation   
510 CHNH2 aminomethylene   
511 CHNH2+ Aminocarbene cation   
512 CH2PH Phosphaethene 1A'Cs
513 BH2NH2 Boranamine   
514 CH2NH2+ methyleneamine cation 1A1C2v
515 N2H4 Hydrazine 1AC2
516 N2H4+ hydrazine cation 2AGC2h
517 P2H4 Diphosphine 1AC2
518 CH3NH2 methyl amine 1A'Cs
519 CH3NH2+ methyl amine cation 2A'Cs
520 CH3PH2 Methyl phosphine 1A'Cs
521 SiH3NH2 Silane, amino   
522 N2H5+ protonated hydrazine 1A'Cs
523 BH3PH3 borane phosphine   
524 BH3NH3 borane ammonia 1A1C3v
525 CH3NH3 methyl ammonium radical 2A1C3v
526 CH3NH3+ protonated methylamine 1A1C3v
527 CH3PH3+ methyl phosphine, protonated 1A1C3v
528 NH3NH3 Ammonia Dimer 1AgC2h
529 NH3NH3 Ammonia Dimer 1A'Cs
530 N2H7+ ammonia ammonium dimer   
531 LiO lithium oxide 2ΣC∞v
532 LiO- lithium oxide anion 1ΣC∞v
533 LiO- lithium oxide anion 3ΣC∞v
534 LiO+ lithium oxide cation 3ΣC∞v
535 LiO+ lithium oxide cation 1ΣC∞v
536 LiS Lithium monosulfide 2ΠC∞v
537 LiS+ Lithium sulfide cation 3ΣC∞v
538 NaO sodium monoxide 2ΣC∞v
539 NaO- sodium oxide anion 1ΣC∞v
540 NaO+ sodium oxide cation 3ΣC∞v
541 KO Potassium monoxide 2ΣC∞v
542 KO+ Potassium monoxide cation 3ΣC∞v
543 NaS Sodium sulfide 2ΠC∞v
544 CuO Copper Monoxide 2ΠC∞v
545 LiSe Lithium monoselenide   
546 BeO beryllium oxide 1ΣC∞v
547 BeO- Beryllium monoxide anion 2ΣC∞v
548 BeO+ Beryllium monoxide cation 2ΠC∞v
549 BeS beryllium sulfide 1ΣC∞v
550 MgO magnesium oxide 1Σ+C∞v
551 MgO- magnesium oxide anion 2ΣC∞v
552 MgO+ magnesium oxide cation 2ΠC∞v
553 CaO Calcium monoxide 1ΣC∞v
554 MgS magnesium sulfide 1ΣC∞v
555 MgS- magnesium sulfide anion 2ΣC∞v
556 MgS+ magnesium sulfide cation 2ΠC∞v
557 CaS Calcium sulfide 1ΣC∞v
558 ZnO zinc monoxide 1ΣC∞v
559 ZnS Zinc sulfide 1Σ+C∞v
560 BeS- Beryllium monosulfide anion 2ΣC∞v
561 BeS+ Beryllium monosulfide cation 2ΠC∞v
562 BO boron monoxide 2ΣC∞v
563 BO- boron monoxide anion 1ΣC∞v
564 AlO Aluminum monoxide 2ΣC∞v
565 AlO- Aluminum monoxide anion 1ΣC∞v
566 AlO+ aluminum monoxide cation 1ΣC∞v
567 BS boron sulfide 2ΣC∞v
568 BS- boron monosulfide anion 1ΣC∞v
569 BS+ boron monosulfide cation 1ΣC∞v
570 AlS Aluminum sulfide 2ΣC∞v
571 AlS- aluminum monosulfide anion 1ΣC∞v
572 AlS+ aluminum monosulfide cation 1ΣC∞v
573 ScO Scandium monoxide 2ΣC∞v
574 GaO Gallium monoxide 2ΣC∞v
575 GaS Gallium monosulfide   
576 BO+ boron monoxide cation 1ΣC∞v
577 CO Carbon monoxide 1ΣC∞v
578 CO Carbon monoxide 3ΠC∞v
579 CO- carbon monoxide anion 2ΠC∞v
580 CO+ carbon monoxide cation 2ΣC∞v
581 CS carbon monosulfide 1ΣC∞v
582 CS- carbon monosulfide anion 2ΠC∞v
583 CS+ carbon monosulfide cation 2ΣC∞v
584 SiO Silicon monoxide 1ΣC∞v
585 SiO- silicon monoxide anion 2ΠC∞v
586 SiO+ silicon monoxide cation 2ΣC∞v
587 SiS silicon monosulfide 1ΣC∞v
588 SiS- silicon monosulfide anion 2ΠC∞v
589 SiS+ silicon monosulfide cation 2ΣC∞v
590 TiO Titanium monoxide 3ΔC∞v
591 CSe Carbon monoselenide 1ΣC∞v
592 CSe- Carbon monoselenide anion 2ΠC∞v
593 CSe+ Carbon monoselenide cation 2ΣC∞v
594 GeO Germanium monoxide 1ΣC∞v
595 GeO+ Germanium monoxide cation 2ΣC∞v
596 GeS Germanium monosulfide 1ΣC∞v
597 SiSe Silicon Monoselenide   
598 SiSe+ Silicon Monoselenide cation   
599 GeSe Germanium monoselenide   
600 NO Nitric oxide 2ΠC∞v
601 NO- nitric oxide anion 3ΣC∞v
602 NO- nitric oxide anion 1ΔC∞v
603 NO+ nitric oxide cation 1ΣC∞v
604 NS Mononitrogen monosulfide 2ΠC∞v
605 NS- nitrogen sulfide anion 3ΣC∞v
606 NS- nitrogen sulfide anion 1ΣC∞v
607 NS+ nitrogen sulfide cation 1ΣC∞v
608 PO Phosphorus monoxide 2ΠC∞v
609 PO- phosphorus monoxide anion 3ΣC∞v
610 PO+ phosphorus monoxide cation 1ΣC∞v
611 PS phosphorus sulfide 2ΣC∞v
612 PS- phosphorus monosulfide anion 3ΣC∞v
613 PS- phosphorus monosulfide anion 1ΣC∞v
614 PS+ phosphorus monosulfide cation 1ΣC∞v
615 VO Vanadium monoxide 4Σ- 
616 AsO Arsenic monoxide 2ΠC∞v
617 NSe Nitrogen monoselenide 2ΠC∞v
618 AsS Arsenic monosulfide 2ΠC∞v
619 PSe Phosphorus monoselenide 2ΠC∞v
620 AsSe Arsenic monoselenide 2ΠC∞v
621 O2 Oxygen diatomic 3ΣgD∞h
622 O2 Oxygen diatomic 1ΔgD∞h
623 O2- oxygen diatomic anion 2ΠD∞h
624 O2-- dioxygen dianion   
625 O2+ diatomic oxygen cation 2ΠgD∞h
626 SO Sulfur monoxide 3ΣC∞v
627 SO Sulfur monoxide 1ΣC∞v
628 SO- sulfur monoxide anion 2ΠC∞v
629 SO+ sulfur monoxide cation 2ΠC∞v
630 S2 Sulfur diatomic 3ΣgD∞h
631 S2 Sulfur diatomic 1ΣD∞h
632 S2- sulfur diatomic anion 2ΠD∞h
633 S2+ sulfur diatomic cation 2ΠD∞h
634 SeO Selenium monoxide 3ΣC∞v
635 SeO Selenium monoxide 1?C∞v
636 SeO- selenium monoxide anion 2ΠC∞v
637 SeO+ selenium monoxide cation 2ΠC∞v
638 SeS Selenium monosulfide 3ΣC∞v
639 SeS- selenium monosulfide anion 2ΠC∞v
640 SeS+ selenium monosulfide cation 2ΠC∞v
641 Se2 Selenium diatomic 3ΣgD∞h
642 Se2 Selenium diatomic 1Σg+D∞h
643 Se2- selenium diatomic anion 2ΠD∞h
644 Se2+ selenium diatomic cation 2ΠgD∞h
645 LiOH lithium hydroxide 1ΣC∞v
646 NaOH sodium hydroxide 1ΣC∞v
647 KOH Potassium hydroxide 1ΣC∞v
648 BeOH beryllium monohydroxide 2A'Cs
649 BeOH beryllium monohydroxide 2ΣC∞v
650 MgOH magnesium hydroxide 2A'Cs
651 CaOH Calcium monohydroxide 2Σ+C∞v
652 HBO Boron hydride oxide 1ΣC∞v
653 HBS hydrogen boron sulfide 1ΣC∞v
654 COH Hydroxymethylidyne   
655 COH+ Carbon Monoxide, protonated 1ΣC∞v
656 HCO Formyl radical 2A'Cs
657 HCO- formyl anion 1A'Cs
658 HCO+ Formyl cation 1ΣC∞v
659 HCS Thioformyl radical 2A'Cs
660 HCS- Thioformyl anion 1A'Cs
661 HCS+ Thioformyl cation 1ΣC∞v
662 HNO Nitrosyl hydride 1A'Cs
663 HNO- Nitrosyl hydride anion 2A"Cs
664 HNO+ Nitrosyl hydride cation 2A'Cs
665 NOH Hydroxyimidogen 3A"Cs
666 NOH+ O-protonated nitric oxide 2A'Cs
667 HNS Sulfur imide 1A'Cs
668 HNS- Sulfur imide anion 2ACs
669 HO2 Hydroperoxy radical 2A"Cs
670 HO2- Hydroperoxy anion 1A'Cs
671 HO2+ Hydroperoxy cation 3A"Cs
672 HO2+ Hydroperoxy cation 1A'Cs
673 HSO+ Sulfur Monoxide, S-protonated   
674 SOH Sulfur Hydroxide   
675 SOH+ Sulfur Monoxide, protonated   
676 HS2 Thiosulfeno radical 2A"Cs
677 H2CO Formaldehyde 1A1C2v
678 H2CO- formaldehyde anion 2A'Cs
679 H2CO- formaldehyde anion   
680 H2CO+ formaldehyde cation 2B2C2v
681 HOCH hydroxycarbene 1A'CS trans
682 HOCH hydroxycarbene 1A'CS cis
683 H2CS Thioformaldehyde 1A1C2v
684 H2CS- thioformaldehyde anion   
685 H2CS- thioformaldehyde anion   
686 H2CS+ thioformaldehyde cation 2B2C2v
687 H2CSe Selenoformaldehyde   
688 H2NO nitroxide 2B1C2v
689 H2NO nitroxide 2A'Cs
690 H2O2 Hydrogen peroxide 1AC2
691 H2O2 Hydrogen peroxide 1AgC2h
692 H2O2+ Hydrogen peroxide cation 2BgC2h
693 H2O2+ Hydrogen peroxide cation 2A1C2v
694 H2OO water oxide   
695 HOSH hydrogen thioperoxide   
696 H2S2 Disulfane 1AC2
697 H2S2+ hydrogen disulfide cation 2BgC2h
698 H2Se2 hydrogen diselenide   
699 CH2OH Hydroxymethyl radical 2AC1
700 CH2OH+ hydroxymethyl cation 1A'Cs
701 CH3O Methoxy radical 2A'C1
702 CH3O- methoxy anion 1A1C3v
703 CH3O+ Methoxy cation 3A1C3v
704 CH3S thiomethoxy 2A'C3v
705 H2CSH+ Thioformaldehyde, protonated 1A'Cs
706 NH2OH hydroxylamine 1A'Cs
707 NH2OH+ Hydroxylamine cation   
708 NH3O Ammonia Oxide 1A1C3v
709 H2POH Phosphinous acid 1A1'CS trans
710 H2POH Phosphinous acid 1A1'CS cis
711 H3PO Phosphine oxide 1A1C3v
712 NH2SH Thiohydroxylamine   
713 NH2SH Thiohydroxylamine   
714 NH3S sulfidoazane   
715 H3O2+ hydrogen peroxide, protonated 1A'Cs
716 CH3OH Methyl alcohol 1A'Cs
717 CH3OH- Methyl alcohol anion 2A'Cs
718 CH3OH- Methyl alcohol anion 2A'CS eclipsed
719 CH3OH+ Methyl alcohol cation 2A"Cs
720 CH3OH+ Methyl alcohol cation 2AC1
721 CH3SH Methanethiol 1A'Cs
722 CH3SH+ Methanethiol cation 2A"Cs
723 SiH3OH silanol   
724 CH3SeH Methane selenol 1A'Cs
725 NH2OH2+ protonated hydroxylamine   
726 NH3OH+ N-protonated hydroxylamine   
727 H2OH2O water dimer 1A'Cs
728 CH3OH2+ Methanol, protonated 1A'Cs
729 CH3SH2+ protonated methylsulfide 1A'Cs
730 H5O2+ Dihydroxonium ion 1AC2
731 LiF lithium fluoride 1ΣC∞v
732 LiCl lithium chloride 1ΣC∞v
733 LiCl- lithium chloride anion 2ΣC∞v
734 LiCl+ lithium chloride cation 2ΠC∞v
735 NaF sodium fluoride 1ΣC∞v
736 NaF- sodium fluoride anion 2ΣC∞v
737 NaF+ sodium fluoride cation 2ΣC∞v
738 NaCl Sodium Chloride 1ΣC∞v
739 NaCl- sodium chloride anion 2ΣC∞v
740 NaCl+ sodium chloride cation 2ΠC∞v
741 CuF Copper monofluoride 1ΣC∞v
742 LiBr Lithium Bromide 1ΣC∞v
743 LiBr- lithium bromide anion 2ΣC∞v
744 LiBr+ lithium bromide cation 2ΠC∞v
745 CuCl Copper monochloride 1ΣC∞v
746 NaBr Sodium Bromide 1ΣC∞v
747 NaBr- sodium bromide anion 2ΣC∞v
748 NaBr+ sodium bromide cation 2ΠC∞v
749 LiF- lithium fluoride anion 2ΣC∞v
750 LiF+ lithium fluoride cation 2ΠC∞v
751 BeF Beryllium monofluoride 2ΣC∞v
752 BeF- Beryllium monofluoride anion 1ΣC∞v
753 BeF+ Beryllium monofluoride cation 1ΣC∞v
754 BeCl beryllium monochloride 2ΣC∞v
755 MgF Magnesium monofluoride 2ΣC∞v
756 MgF- magnesium fluoride anion 1ΣC∞v
757 MgF+ magnesium fluoride cation 1ΣC∞v
758 CaF Calcium monofluoride 2ΣC∞v
759 MgCl magnesium monochloride 2ΣC∞v
760 MgCl- magnesium monochloride anion 1ΣC∞v
761 MgCl+ magnesium monochloride cation 1ΣC∞v
762 CaCl calcium monochloride 2ΣC∞v
763 TiCl Titanium Monochloride 4ΣC∞v
764 ZnF Zinc monofluoride 2ΣC∞v
765 ZnCl Zinc monochloride 2ΣC∞v
766 CaBr Calcium monobromide   
767 BeCl- beryllium monochloride anion 1ΣC∞v
768 BeCl+ beryllium monochloride cation 1ΣC∞v
769 BF Boron monofluoride 1ΣC∞v
770 BF- Boron monofluoride anion 2ΠC∞v
771 BF+ Boron monofluoride cation 2ΣC∞v
772 AlF Aluminum monofluoride 1Σ+C∞v
773 AlF- Aluminum monofluoride anion 2ΠC∞v
774 AlF+ Aluminum monofluoride cation 2ΣC∞v
775 BCl boron monochloride 1ΣC∞v
776 BCl- boron monochloride anion 2ΠC∞v
777 BCl+ boron monochloride cation 2ΣC∞v
778 AlCl Aluminum monochloride 1ΣC∞v
779 AlCl- aluminum monochloride anion 2ΠC∞v
780 AlCl+ aluminum monochloride cation 2ΣC∞v
781 ScF Scandium monofluoride 1ΣC∞v
782 BBr Boron monobromide 1ΣC∞v
783 GaF Gallium monofluoride 1ΣC∞v
784 GaF+ Gallium monofluoride cation 2ΣC∞v
785 AlBr Aluminum monobromide   
786 GaCl Gallium monochloride 1ΣGC∞v
787 GaCl+ Gallium monochloride cation 2ΣC∞v
788 GaBr Gallium monobromide   
789 CF Fluoromethylidyne 2ΠC∞v
790 CF- carbon monofluoride anion 3ΣC∞v
791 CF- carbon monofluoride anion 1ΣC∞v
792 CF+ carbon monofluoride cation 1ΣC∞v
793 CCl carbon monochloride 2ΠC∞v
794 CCl- carbon monochloride anion 3ΣC∞v
795 CCl+ carbon monochloride cation 1ΣC∞v
796 SiF silicon monofluoride 2ΠC∞v
797 SiF- silicon monofluoride anion 3ΣC∞v
798 SiF+ silicon monofluoride cation 1ΣC∞v
799 SiCl Clorosilylidyne 2ΠC∞v
800 SiCl- silicon monochloride anion 3ΣC∞v
801 SiCl+ silicon monochloride cation 1ΣC∞v
802 CBr Carbon monobromide 2ΠC∞v
803 GeF Germanium monofluoride 2ΠC∞v
804 GeF+ Germanium monofluoride cation 1ΣC∞v
805 GeCl Germanium monochloride 2ΠC∞v
806 GeCl+ Germanium monochloride cation   
807 SiBr Silicon monobromide 2ΠC∞v
808 SiBr+ Silicon monobromide cation   
809 NF nitrogen fluoride 3ΣC∞v
810 NF nitrogen fluoride 1ΣC∞v
811 NF- nitrogen monofluorine anion 2ΠC∞v
812 NF+ nitrogen monofluoirde cation 2ΠC∞v
813 NCl nitrogen monochloride 3ΣC∞v
814 NCl nitrogen monochloride 1ΣC∞v
815 NCl- nitrogen monochloride anion 2ΠC∞v
816 NCl+ nitrogen monochloride cation 2ΠC∞v
817 PF phosphorus monofluoride 3ΣC∞v
818 PF phosphorus monofluoride 1ΔC∞v
819 PF- phosphorus monofluoride anion 2ΠC∞v
820 PF+ phosphorus monofluoride cation 2ΠC∞v
821 PCl phosphorus chloride 3ΣC∞v
822 PCl phosphorus chloride 1ΣC∞v
823 PCl- phosphorus monochloride anion 2ΠC∞v
824 PCl+ phosphorus monochloride cation 2ΠC∞v
825 AsF Arsenic monofluoride 3ΣC∞v
826 AsF Arsenic monofluoride 1ΔC∞v
827 NBr nitrogen monobromide 3Σ-C∞v
828 AsCl Arsenic monochloride 3ΣC∞v
829 PBr Phosphorus monobromide   
830 FO Oxygen monofluoride 2ΠC∞v
831 FO- flourine oxide anion 1ΣC∞v
832 FO+ fluorine monoxide cation 3ΣC∞v
833 ClO Monochlorine monoxide 2ΠC∞v
834 ClO- chlorine monoxide anion 1ΣC∞v
835 ClO+ chlorine monoxide cation 3ΣC∞v
836 ClO+ chlorine monoxide cation 1ΣC∞v
837 SF Monosulfur monofluoride 2ΠC∞v
838 SF- sulfur monofluoride anion 1ΣC∞v
839 SF+ sulfur monofluoride cation 3ΣC∞v
840 SF+ sulfur monofluoride cation 1ΣC∞v
841 SCl sulfur monochloride 2ΠC∞v
842 SCl- sulfur monochloride anion 1ΣC∞v
843 SCl+ sulfur monochloride cation 3ΣgC∞v
844 SCl+ sulfur monochloride cation 1ΣC∞v
845 BrO Bromine monoxide 2ΠC∞v
846 BrO- Bromine monoxide anion 1ΣC∞v
847 BrO+ Bromine monoxide cation   
848 SeF Selenium monofluoride 2ΠC∞v
849 SBr Sulfur monobromide radical   
850 SBr+ Sulfur monobromide cation   
851 SeCl Selenium monochloride 2ΠC∞v
852 SeBr Selenium monobromide   
853 BrCl Bromine monochloride 1ΣC∞v
854 F2 Fluorine diatomic 1ΣgD∞h
855 F2- flourine diatomic anion 2ΣuD∞h
856 F2+ flourine diatomic cation 2ΠgD∞h
857 ClF Chlorine monofluoride 1Σ+C∞v
858 ClF- clorine monofluoride anion 2ΣC∞v
859 ClF+ clorine monofluoride cation 2ΠC∞v
860 Cl2 Chlorine diatomic 1ΣgD∞h
861 Cl2- chlorine diatomic anion 2ΣuD∞h
862 Cl2+ chlorine diatomic cation 2ΠgD∞h
863 BrF Bromine monofluoride 1ΣC∞v
864 BrF- bromine fluoride anion 2ΣC∞v
865 BrF+ bromine fluoride cation 2ΠC∞v
866 BrCl- bromine chloride anion 2ΣC∞v
867 BrCl+ bromine chloride cation 2ΠC∞v
868 Br2 Bromine diatomic 1ΣgD∞h
869 Br2- bromine diatomic anion 2ΣuD∞h
870 Br2+ bromine diatomic cation 2ΠgD∞h
871 HCF Fluoromethylene 1A'Cs
872 HCF Fluoromethylene 3A"Cs
873 HCCl Chloromethylene 1A'Cs
874 HCCl Chloromethylene 3A"Cs
875 HSiF fluorosilylene   
876 HSiCl Chlorosilylene   
877 HSiBr monobromosilylene   
878 CHBr bromomethylene 1A'Cs
879 CHBr bromomethylene 3A"Cs
880 HOF Hypofluorous acid 1A'Cs
881 DOCl Hypochlorous acid-d 1A'Cs
882 HOCl hypochlorous acid 1A'Cs
883 HOCl+ hypochlorous acid cation   
884 HOBr Hypobromous acid 1A'Cs
885 HOBr+ Hypobromous acid cation 2A"Cs
886 F2H+ Fluorine, protonated 1A'Cs
887 FHF- Hydrogen difluoride anion 1ΣgD∞h
888 ClFH+ Chlorine fluoride, F-protonated   
889 FClH+ Chlorine fluoride, Cl-protonated   
890 Cl2H+ Chlorine, protonated 1A'Cs
891 CH2Br bromomethyl radical 2A'Cs
892 CH2Br bromomethyl radical   
893 CH2F fluoromethyl radical 2ACs
894 CH2F+ fluoromethyl cation   
895 CH2Cl+ chloromethyl cation   
896 CH2Cl chloromethyl radical 2A'Cs
897 CH2Cl chloromethyl radical 2B1C2v
898 NH2F monofluoroamine 1A'Cs
899 NH2Cl chloramine 1A'Cs
900 CH3F+ methyl fluoride cation   
901 CD3F methylfluoride-d3 1A1C3v
902 CH3F Methyl fluoride 1A1C3v
903 CD3Cl methyl chloride d3 1A1C3v
904 CH3Cl Methyl chloride 1A1C3v
905 CH3Cl+ Methyl chloride cation   
906 SiH3F monofluorosilane 1A1C3v
907 SiH3Cl chlorosilane 1A1C1
908 CH3Br methyl bromide 1A1C3v
909 GeH3F monofluorogermane   
910 GeH3Cl monochlorogermane   
911 SiH3Br bromosilane 1A1C3v
912 NH3Cl+ protonated monochloroammonia   
913 CH3ClH+ methyl chloride, protonated   
914 NH4Cl Ammonium chloride   
915 LiNe+ Lithium Neon cation   
916 Ne2 Neon diatomic 1ΣgD∞h
917 Ne2+ Neon diatomic cation 2ΣuD∞h
918 Ar2 Argon diatomic 1SgD∞h
919 Ar2+ Argon diatomic cation 2ΣuD∞h
920 Li3 Lithium trimer 2B2C2v
921 Li3+ Lithium trimer cation 1A1'D3h
922 C3 carbon trimer 1ΣgD∞h
923 C3 carbon trimer 1A1C2v
924 C3+ carbon trimer cation 2ΣuD∞h
925 SiC2 Silicon dicarbide   
926 C3H3 cyclopropenyl radical 2A'Cs
927 C3H3 Propargyl radical 2B1Cs
928 C3H3- Propargyl anion 1A'Cs
929 C3H3+ cyclopropenyl cation 1A1D3h
930 C3H3+ Propargyl cation 1A1C2v
931 C3H4 cyclopropene 1A1C2v
932 CH2CCH2 allene 1A1D2d
933 CH3CCH propyne 1A'C3v
934 C3H5 Allyl radical 2A2C2v
935 C3H5+ Allyl cation 1A1C2v
936 CH3CHCH 1-propenyl radical 2A'Cs
937 Zn(CH3)2 dimethyl zinc 1A1'D3h
938 C3H6 Cyclopropane 1A1'D3h
939 CH2CHCH3 Propene 1A'Cs
940 C3H7 n-Propyl radical 2A"C1
941 C3H7+ cyclopropane, protonated   
942 CH3CHCH3 Isopropyl radical 2AC2
943 CH3CHCH3+ Isopropyl cation 1AC2
944 C3H8 Propane 1A1C2v
945 SiH2(CH3)2 dimethylsilane 1A1C2v
946 Si3H8 trisilane   
947 LiCN lithium cyanide 1ΣC*V LiCN
948 LiCN lithium cyanide 1A'Cs
949 LiCN lithium cyanide 1ΣC*V LiNC
950 NaCN Sodium Cyanide 1ΣC∞v
951 NaCN Sodium Cyanide 1ACs
952 NaCN Sodium Cyanide 1ΣC∞v
953 KCN Potassium cyanide 1ΣC∞v
954 KCN Potassium cyanide 1ΣC∞v
955 KCN Potassium cyanide 1A'Cs
956 ZnCN Zinc monocyanide 2ΣC∞v
957 ZnNC Zinc isocyanide 2ΣC∞v
958 AlCN Aluminum monocyanide   
959 AlNC Aluminum isocyanide   
960 CN2 3H-Diazirin-3-ylidene 1A1C2v
961 CNN Diazocarbene   
962 NCN Cyanoimidogen 3ΣgD∞h
963 NCN Cyanoimidogen 1ΣgD∞h
964 N3 azide radical 2ΠgD∞h
965 N3- azide anion 1ΣGD∞h
966 N3+ azide cation 3ΣgD∞h
967 N3+ azide cation 3ΣC∞v
968 HCCN cyanomethylene 3A"Cs
969 HCCN cyanomethylene 3ΣC∞v
970 HCCN cyanomethylene   
971 HN3 hydrogen azide 1A'Cs
972 HN3+ Hydrazoic acid cation   
973 HNCNH diiminomethane 1AC2
974 CH2N2 diazirine 1A1C2v
975 CH2NN diazomethane 1A1C2v
976 NH2CN cyanamide 1A'Cs
977 NH2CN cyanamide 1A1C2v
978 HNNNH+ 1,2-Triazadienium   
979 NH2NN+ hydrazoic acid, protonated   
980 CH3CN Acetonitrile 1A1C3v
981 CH3CN- acetonitrile anion 2EC3v
982 CH3CN- acetonitrile anion 2A'Cs
983 CH3CN+ Acetonitrile cation 2EC3v
984 CH3CN+ Acetonitrile cation 2A"Cs
985 CH3NC methyl isocyanide 1A1C3v
986 CHNCH2 2H-Azirine   
987 CHNHCH 1H-Azirine   
988 H2CCNH Ethenimine   
989 H2CNCH methyleneaminomethylene   
990 HCCNH2 Ethynamine   
991 HCNCH2+ 2H-Azirine cation   
992 HNCNH2+ diiminomethane, protonated 1A'Cs
993 NCNH3+ Cyanamide, protonated 1A1C3v
994 NH2CNH+ cyanamide, cn protonated   
995 NH3CN+ cyanamide, amine protonated   
996 CH2CHNH vinylazine 2A"CS cis
997 CH2CHNH vinylazine 2A"CS trans
998 CH3CHN methylmethaniminyl radical 2A'Cs
999 NHCHNH2 aminomethanimine 1AC1
1000 C2H5N Aziridine 1A'C1
1001 CH2CHNH2 aminoethene 1AC1
1002 CH2NCH3 N-methylmethanimine 1A'Cs
1003 CH3CHNH ethanimine 1A'CS NH up
1004 CH3CHNH ethanimine 1A'CS NH down
1005 C2H5NH+ Protonated Aziridine 1A1C2v
1006 C2H6N+ aziridine, protonated 1A1C2v
1007 NH2CH2NH2 diaminomethane 1A1C2v
1008 CH3CH2NH2 Ethylamine 1A'Cs
1009 CH3CH2NH2 Ethylamine   
1010 CH3NHCH3 Dimethylamine 1A'Cs
1011 CH3PHCH3 dimethylphosphine 1A'Cs
1012 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1013 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1014 Li2O dilithium oxide 1ΣgD∞h
1015 Li2O+ dilithium oxide cation 2ΠD∞h
1016 Li2S dilithium sulfide 1ΣGD∞h
1017 Li2S dilithium sulfide 1A1C2v
1018 Na2O disodium monoxide 1ΣgLinear
1019 Na2O disodium monoxide 1A1C2v
1020 Na2S Sodium sulfide   
1021 Na2S Sodium sulfide   
1022 LiO2 Lithium dioxide   
1023 NaO2 Sodium superoxide   
1024 CCO Dicarbon monoxide 3ΣC∞v
1025 CCO Dicarbon monoxide 1ΠC∞v
1026 CNO- fulminate 1ΣC∞v
1027 NCO isocyanato radical 2ΠC∞v
1028 NCO- cyanate 1ΣC∞v
1029 SCN thiocyanato radical 2ΠC∞v
1030 SCN- thiocyanide anion 1ΣC∞v
1031 BO2 Boron dioxide 2A'D∞h
1032 BO2- Boron dioxide anion 1ΣgD∞h
1033 BO2+ Boron dioxide cation 3ΣgD∞h
1034 N2O Nitrous oxide 1ΣC∞v
1035 N2O- Nitrous oxide anion 2A'Cs
1036 N2O+ Nitrous oxide cation 2ΠC∞v
1037 NNS Nitrogen sulfide 1ΣC∞v
1038 PPO Phosphorus oxide phosphide 1ΣC∞v
1039 CO2 Carbon dioxide 1ΣgD∞h
1040 CO2- Carbon dioxide anion 2A1C2v
1041 CO2+ Carbon dioxide cation 2ΠgD∞h
1042 CO2+ Carbon dioxide cation 2ΠC∞v
1043 OCS Carbonyl sulfide 1ΣC∞v
1044 OCS+ Carbonyl sulfide cation 2ΠC∞v
1045 SiO2 silicon dioxide 1ΣgD∞h
1046 CS2 Carbon disulfide 1ΣgD∞h
1047 CS2- Carbon disulfide anion 2A1C2v
1048 CS2+ Carbon disulfide cation 2ΠD∞h
1049 TiO2 Titanium dioxide 1A1C2v
1050 SiS2 Silicon disulfide 1ΣGD∞h
1051 GeO2 Germanium dioxide 1ΣgD∞h
1052 OCSe Carbonyl selenide 1ΣC∞v
1053 SCSe Carbon sulfide selenide   
1054 GeS2 Germanium disulfide 1ΣGD∞h
1055 CSe2 Carbon diselenide 1A1D∞h
1056 NO2 Nitrogen dioxide 2A1C2v
1057 NO2- Nitrogen dioxide anion 1A1C2v
1058 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1059 NSO sulfinyl amidogen   
1060 PO2 Phosphorus dioxide 2A1C2v
1061 PO2- Phosphorus dioxide anion 1A1C2v
1062 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1063 SNO Nitrogen oxide sulfide   
1064 AsO2 Aresenic dioxide 2A1C2v
1065 O3 Ozone 1A1Cs
1066 O3- Ozone anion 2B1C2v
1067 O3+ Ozone cation 2A1C2v
1068 SO2 Sulfur dioxide 1A1C2v
1069 SO2- Sulfur dioxide anion 2B1C2v
1070 SO2+ Sulfur dioxide cation 2A1C2v
1071 SSO Disulfur monoxide 1A'Cs
1072 S3 Sulfur trimer 1A1C2v
1073 S3 Sulfur trimer   
1074 S3- Sulfur trimer anion 2B1C2v
1075 S3+ Sulfur trimer cation 2B2C2v
1076 SeO2 Selenium dioxide 1A1C2v
1077 SeO2+ Selenium dioxide cation 2A1C2v
1078 HCCO ketenyl radical 2ΠC∞v
1079 HCCO ketenyl radical 2A"Cs
1080 HCNO fulminic acid 1ΣC∞v
1081 HCNO fulminic acid 1A'Cs
1082 HNCO Isocyanic acid 1A'Cs
1083 HOCN cyanic acid 1A'Cs
1084 HNCS Isothiocyanic acid   
1085 HNCS Isothiocyanic acid   
1086 HSCN thiocyanic acid 1A'Cs
1087 HCO2- formate anion 1A1C2v
1088 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1089 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1090 HCOO formate neutral radical 2A'Cs
1091 HOCO Hydrocarboxyl radical 1A'cis
1092 HOCO Hydrocarboxyl radical 1A'trans
1093 HOCO+ Hydrocarboxyl cation 1A'Cs
1094 HNO2 Nitrous acid 1A'Cs
1095 HNO2+ nitrous acid cation 2A'Cs
1096 O3H+ protonated ozone 1A'Cs
1097 O3H+ protonated ozone   
1098 SO2H+ protonated sulfur dioxide 1A'Cs
1099 C2H2O Oxirene 1A1C2v
1100 CH2CO Ketene 1A1C2v
1101 CH2CO+ Ketene cation 2B1C2v
1102 HCCOH ethynol 1A'Cs
1103 CH2CS Thioketene   
1104 Be(OH)2 Beryllium hydroxide   
1105 Be(OH)2 Beryllium hydroxide   
1106 Be(OH)2 Beryllium hydroxide   
1107 Mg(OH)2 Magnesium dihydroxide 1AC2
1108 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1109 NH2NO Nitrosamide 1AC1
1110 CH2O2 Dioxirane 1A1C2v
1111 H2COO Dioxymethyl radical 2A'Cs
1112 H2COO+ dioxymethyl cation 2A'Cs
1113 HCOOH Formic acid 1A'Cs
1114 HCOOH Formic acid   
1115 H2O3 Hydrogen trioxide 1AC2
1116 HSSSH trisulfane 1AC2
1117 HSSSH trisulfane 1A'Cs
1118 NaOCH3 Sodium methoxide 1A1C3v
1119 CH2BOH hydroxy(methylene)borane 1A'Cs
1120 BH3CO Borane carbonyl 1A1C3v
1121 CH3BO Borane, methyloxo- 1A1C3v
1122 CH2CHO Vinyloxy radical 2A"Cs
1123 CH2COH+ ketene, protonated   
1124 CH3CO Acetyl radical 2A'Cs
1125 CH3CO+ acetyl cation 1A1C3v
1126 CH2NOH formaldoxime 1A'Cs
1127 CH3NO nitrosomethane 1A'Cs
1128 CHONH2 formamide 1A'Planar
1129 CHONH2 formamide 1ANon-Planar
1130 CNOH3 1,2-oxaziridine 1AC1
1131 HOCHNH hydroxymethylimine 1A'CS H all up
1132 HOCHNH hydroxymethylimine 1A'CS OH down
1133 HOCHNH hydroxymethylimine 1A'CS CH up
1134 CHSNH2 thioformamide   
1135 NHCHSH Methanimidothioic acid   
1136 CH2OOH CH2OOH radical 2AC1
1137 CH3OO methylperoxy radical 2A"Cs
1138 CH3OO- methylperoxy anion 1A'Cs
1139 CH3OO+ methylperoxy cation 1A'Cs
1140 C2H4O Ethylene oxide 1A1C2v
1141 C2H4O+ ethylene oxide cation   
1142 CH2CHOH ethenol 1A'Cs
1143 CH3CHO Acetaldehyde 1A'Cs
1144 CH3CHO+ acetaldehyde cation   
1145 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1146 C2H4S Thiirane 1A1C2v
1147 CH2CHSH Ethenethiol   
1148 CH3CHS Thioacetaldehyde 1A'C1
1149 H2CONH2+ protonated formamide 1A'Cs
1150 NH2CHOH+ Formamide, O-protonated   
1151 CH2(OH)2 methanediol 1AC2
1152 CH3OOH Methyl peroxide 1AC1
1153 CH3SSH Hydrogen methyl disulfide   
1154 HSCH2SH Methanedithiol   
1155 C2H4OH+ ethylene oxide, protonated 1A'Cs
1156 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1157 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1158 CH3CH2O Ethoxy radical 2A'Cs
1159 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1160 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1161 CH3OCH2 methoxymethyl radical 2AC1
1162 NH2CH2OH aminomethanol   
1163 CH3CH2OH Ethanol 1A'Cs
1164 CH3OCH3 Dimethyl ether 1A1C2v
1165 CH3CH2SH ethanethiol 1A'Cs
1166 CH3CH2SH ethanethiol 1AC1
1167 CH3SCH3 Dimethyl sulfide 1A1C2v
1168 CH3SCH3+ dimethyl sulfide cation   
1169 CH3SeCH3 dimethylselenide 1A1C2v
1170 CuF2 Copper difluoride 2ΠgD∞h
1171 CuF2 Copper difluoride   
1172 ZnF2 Zinc difluoride 1ΣGD∞h
1173 CNF iso cyanogen fluoride 1ΣC∞v
1174 FCN Cyanogen fluoride 1ΣC∞v
1175 ClCN chlorocyanogen 1ΣC∞v
1176 BrCN Cyanogen bromide 1ΣC∞v
1177 FBO Boron monofluoride monoxide   
1178 BeF2 Beryllium fluoride 1ΣgD∞h
1179 MgF2 Magnesium fluoride 1ΣgD∞h
1180 BeCl2 Beryllium chloride 1ΣgD∞h
1181 MgCl2 Magnesium dichloride 1ΣgC2v
1182 CaCl2 Calcium Chloride 1ΣgD∞h
1183 ZnCl2 Zinc dichloride 1ΣGD∞h
1184 BeBr2 Beryllium bromide   
1185 CaBr2 Calcium dibromide   
1186 CaF2 Calcium difluoride 1ΣgC2v
1187 FCO Carbonyl fluoride 2A'Cs
1188 FCO+ Carbonyl fluoride cation 1ΣC∞v
1189 ClCO carbonyl monochloride 2A'Cs
1190 BF2 Boron difluoride radical 2A1C2v
1191 FNO Nitrosyl fluoride 1A'Cs
1192 ClNO Nitrosyl chloride 1A'Cs
1193 FNS Thionitrosyl fluoride 1A'Cs
1194 FSN Thiazyl fluoride 1A'Cs
1195 OPCl Phosphorus oxychloride   
1196 BrNO Nitrosyl bromide 1A'Cs
1197 CF2 Difluoromethylene 1A1D∞h
1198 CF2 Difluoromethylene 3B1C2v
1199 CF2- Difluoromethylene anion 2B1C2v
1200 CF2+ Difluoromethylene cation 2A1C2v
1201 CFCl chlorofluoromethylene 1A'Cs
1202 SiF2 Silicon difluoride 1A1C2v
1203 SiF2 Silicon difluoride 3B1C2v
1204 SiF2+ Silicon difluoride cation 2A1C2v
1205 CCl2 dichloromethylene 1A1C2v
1206 CCl2- dichloromethylene anion 2B1C2v
1207 CCl2+ dichloromethylene cation 2A1C2v
1208 SiCl2 Dichlorosilylene 1A1C2v
1209 GeF2 Germanium difluoride 1A1C2v
1210 GeCl2 Germanium dichloride 1A1C2v
1211 CBr2 dibromomethylene 1A1C2v
1212 CBr2 dibromomethylene 3B1C2v
1213 FOO Dioxygen monofluoride radical 2A"Cs
1214 FOO+ Fluorine dioxide cation   
1215 ClOO chloroperoxy radical 2A"Cs
1216 ClOO+ chloroperoxy cation 1A'Cs
1217 OClO Chlorine dioxide 2B1D∞h
1218 OClO- Chlorine dioxide anion 1A'Cs
1219 OClO+ Chlorine dioxide cation 1A1C2v
1220 ClSO Sulfur chloride oxide 2A"Cs
1221 ClS2 Sulfur chloride 2A"Cs
1222 BrOO Bromine dioxide   
1223 OBrO Bromine dioxide radical 2B1C2v
1224 NF2 Difluoroamino radical 2B1C2v
1225 NF2+ Difluoroamino cation 1A1C2v
1226 PF2 Phosphorus difluoride   
1227 PF2+ Phosphorus difluoride cation   
1228 FClO chlorosyl fluoride 1A'Cs
1229 F2O Difluorine monoxide 1A1C2v
1230 ClOF Chlorine hypofluorite 1A'Cs
1231 SF2 sulfur difluoride 1A1C2v
1232 SF2- sulfur difluoride anion 2A'Cs
1233 SF2- sulfur difluoride anion 2ΠD∞h
1234 SF2+ sulfur difluoride cation 2B1C2v
1235 Cl2O Dichlorine monoxide 1A1C2v
1236 SCl2 Sulfur dichloride 1A1C2v
1237 SeF2 Selenium difluoride   
1238 BrOCl Bromine hypochlorite 1A'Cs
1239 SeCl2 Selenium Dichloride   
1240 SBr2 Sulfur dibromide   
1241 SeBr2 Selenium dibromide   
1242 BrOBr Bromine oxide 1A1C2v
1243 F3- trifluoride anion 1ΣgD∞h
1244 Cl3- trichloride anion 1ΣgD∞h
1245 Br3- tribromide anion   
1246 SFCl Sulfur chloride fluoride   
1247 HCCF Fluoroacetylene 1ΣC∞v
1248 HCCF+ fluoroacetylene cation 2ΠC∞v
1249 HCCCl Chloroacetylene 1ΣC∞v
1250 HCCBr bromoacetylene 1ΣC∞v
1251 HFCO formyl fluoride 1A'Cs
1252 HFCO+ formyl fluoride cation 2A'Cs
1253 COHCl Formyl chloride 1A'Cs
1254 COHBr Formyl bromide 1A'Cs
1255 BHF2 Difluoroborane 1A1C2v
1256 BHCl2 Borane, dichloro- 1A1C2v
1257 CHCl2 dichloromethyl radical 2B1C2v
1258 CHCl2 dichloromethyl radical 2A'Cs
1259 CHF2 difluoromethyl radical 2ACs
1260 CHF2+ difluoromethyl cation   
1261 CHFCl Chlorofluoromethyl radical   
1262 CHFCl+ Chlorofluoromethyl cation   
1263 CHCl2+ dichloromethyl cation   
1264 CHBr2 dibromomethyl radical   
1265 HOClO Chlorous acid 1AC1
1266 NHF2 difluoramine   
1267 NHCl2 dichloroamine   
1268 CH2F2 Methane, difluoro- 1A1C2v
1269 CH2FCl fluorochloromethane 1A'Cs
1270 SiH2F2 difluorosilane   
1271 CH2Cl2 Methylene chloride 1A1C2v
1272 CH2BrF Methane, bromofluoro- 1A'Cs
1273 CH2BrCl Methane, bromochloro- 1A'Cs
1274 CH2Br2 dibromomethane 1A1C2v
1275 SiH2Cl2 dichlorosilane 1A1C2v
1276 CH3MgBr Methyl Magnesium Bromide   
1277 CH2CHF Ethene, fluoro- 1A'Cs
1278 C2H3Cl Ethene, chloro- 1A'Cs
1279 C2H3Br vinyl bromide 1A'Cs
1280 CH2FOH fluoromethanol   
1281 CH3OCl methyl hypochlorite 1A'Cs
1282 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1283 CHClCH3 1-chloroethyl radical 2AC1
1284 C2H5F fluoroethane 1A'Cs
1285 CH3CH2Cl Ethyl chloride 1A'Cs
1286 C2H5Br Ethyl bromide 1A'Cs
1287 KrF2 Krypton difluoride 1ΣGD∞h
1288 B4H10 Tetraborane(10) 1A1C2v
1289 C4 Carbon tetramer 3ΣgD∞h
1290 C4 Carbon tetramer   
1291 C4+ Carbon tetramer cation 2ΠgD∞h
1292 C4H2 Diacetylene 1ΣgD∞h
1293 C4H2+ diacetlyene cation 2ΠgD∞h
1294 C2H3CCH 1-Buten-3-yne 1A'C1
1295 C4H4 Tetrahedrane   
1296 H2CCCCH2 Butatriene 1AgD2h
1297 C4H6 1-Methylcyclopropene 1AC1
1298 C4H6 Cyclobutene 1A1C2v
1299 C4H6 Methylenecyclopropane 1A1C2v
1300 CH2CCHCH3 1,2-Butadiene 1A'C1
1301 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1302 CH2CHCHCH2 1,3-Butadiene 1AC2
1303 CH3CCCH3 2-Butyne 1A1'D3h
1304 CHCCH2CH3 1-Butyne 1A'Cs
1305 CH3CHCHCH2 methylallyl radical 2A"Cs
1306 C4H8 methylcyclopropane 1A'Cs
1307 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1308 CH2CHCH2CH3 1-Butene 1AC1
1309 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1310 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1311 Al(CH3)3 trimethyl aluminum 1A'C3h
1312 C(CH3)3 Tert-butyl radical 2A"C3v
1313 CH2CH(CH3)2 Isobutyl radical 2A'C1
1314 CH3CHCH2CH3 2-Butyl radical 1AC1
1315 CH3CH(CH3)CH3 Isobutane 1A1C3v
1316 CH3CH2CH2CH3 Butane 1AgAnti
1317 CH3CH2CH2CH3 Butane 1AGauche
1318 Li3N trilithium nitride 1A'D3h
1319 Li3N trilithium nitride 1A1C3v
1320 C2N2 Cyanogen 1ΣgD∞h
1321 C2N2+ Cyanogen cation 2ΠgD∞h
1322 P4 Phosphorus tetramer 1A1Td
1323 As4 Arsenic tetramer 1A1Td
1324 HCCCN Cyanoacetylene 1ΣC∞v
1325 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1326 H2CNCN cyanamide, methylene   
1327 HNCCNH Ethenediimine   
1328 C3H3N acrylonitrile 1A'Cs
1329 C3H3N+ acrylonitrile cation 2A"Cs
1330 CH3N3 methyl azide 1A'Cs
1331 NH2CCNH2 Diaminoacetylene 1AC2
1332 NH2CCNH2 Diaminoacetylene 1A1D2d
1333 NH2CH2CN Aminoacetonitrile 1A'Cs
1334 CH3NHN2+ methyl azide, protonated 1AC1
1335 C2H5CN ethyl cyanide 1A'Cs
1336 CH5N3 Guanidine 1AC1
1337 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1338 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1339 H2NCHCHNH2 diaminoethylene   
1340 CH6N3+ guanidinium 1A1'D3h
1341 CH6N3+ guanidinium 1A1D3
1342 C3H7N Cyclopropylamine 1A'C1
1343 CH7N3 triaminomethane   
1344 C4H8 cyclobutane 1A1D2d
1345 C2H8N2 Ethylenediamine 1AgC2h
1346 CH3NHNHCH3 dimethyl hydrazine 1AC2
1347 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1348 N(CH3)3 Trimethylamine 1A1C3v
1349 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1350 P(CH3)3 trimethylphosphine 1A1C3v
1351 N(SiH3)3 trisilylamine   
1352 As(CH3)3 trimethyl arsine 1A1C3v
1353 (CH3)3NH+ protonated trimethyl amine   
1354 C3H7NH3+ n-propylamine, protonated 1A'Cs
1355 Na2O2 disodium dioxide   
1356 K2O2 dipotassium dioxide   
1357 C3O Tricarbon monoxide 1ΣC∞v
1358 B2O2 Diboron dioxide 1ΣgD∞h
1359 ONNO NO dimer 1Agtrans C2H
1360 ONNO NO dimer 1A1cis C2V
1361 S2N2 Disulfur dinitride 1AGD2h
1362 CO3-- carbonate 1A1'D3h
1363 CS3-- Carbonotrithioate   
1364 NO3 Nitrogen trioxide 2B2one short, two long
1365 NO3- nitrate anion 1A1'D3h
1366 NO3+ nitrogen trioxide cation 1A1C2v
1367 NO3+ nitrogen trioxide cation 1A1'D3h
1368 SO3 Sulfur trioxide 1A1'D3h
1369 SO3- Sulfur trioxide anion 2A1pyramidal
1370 SO3- Sulfur trioxide anion 2A2"planar
1371 SO3-- Sulfate dianion   
1372 SO3+ Sulfur trioxide cation 2A2'D3h
1373 SeO3 selenium trioxide 1A1'D3h
1374 S4 Sulfur tetramer   
1375 S4 Sulfur tetramer   
1376 S4 Sulfur tetramer   
1377 HCO3- bicarbonate anion   
1378 HNO3 Nitric acid 1A'Cs
1379 HSO3 Hydroxysulfonyl radical 2AC1
1380 NH2NO2 nitramide 1A'Cs
1381 C3H2O Propadienal   
1382 C3H2O Propadienal   
1383 C2H2O2 Ethanedial 1AgC2h
1384 H2CO3 Carbonic acid 1A1C2v
1385 H2NO3+ Nitric Acid, Protonated 1A1C2v
1386 H2SO3 Sulfurous acid 1A'Cs
1387 C2H3NO Nitrosoethylene   
1388 CH3NCO methylisocyante   
1389 HOCH2CN cyanomethanol   
1390 CH3COO- acetate anion  offset. at
1391 CH3NO2 Methane, nitro- 1A'Cs
1392 CH3ONO Methyl nitrite 1A'C1
1393 NH2COOH Carbamic acid 1A'Cs
1394 NH2COOH Carbamic acid 1AC1
1395 H3BO3 Boric acid 1A'C3h
1396 H3AlO3 Aluminum hydroxide   
1397 H3CO3+ carbonic acid, protonated 1A'C3h
1398 C3H4O allenol 1A'Cs
1399 C3H4O Cyclopropanone 1A1C2v
1400 CH2CHCHO Acrolein 1A'Cs
1401 CH2CHCHO Acrolein   
1402 NH2CONH2 Urea 1AC2
1403 NH2CONH2 Urea 1A'Cs
1404 NH2CONH2 Urea 1A1C2v
1405 NH2CSNH2 Thiourea 1AC2
1406 C2H4O2 1,3-dioxetane 1AgD2h
1407 CH3COOH Acetic acid 1A'Cs
1408 CH3OCHO methyl formate 1A'Cs
1409 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1410 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1411 NH3COOH+ protonated Carbamic acid 1A'Cs
1412 CH3COCH2 Acetonyl radical 2A"Cs
1413 CH2C(OH)NH2 1-amino vinyl alchohol   
1414 CH3C(OH)=NH Ethaninidic acid   
1415 CH3CHNOH Acetaldoxime 1A'CS trans
1416 CH3CHNOH Acetaldoxime 1A'CS cis
1417 CH3CONH2 Acetamide 1A'C1
1418 HCONHCH3 N-methylformamide 1A'CS cis
1419 HCONHCH3 N-methylformamide 1A'CS trans
1420 CH3CSNH2 Ethanethioamide   
1421 CH5N2O+ urea, N-protonated 1A'Cs
1422 H2NCOHNH2+ urea, protonated 1A'Cs
1423 C2H5OO ethylperoxy radical 2A'Cs
1424 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1425 C3H5OH Cyclopropanol 1AC1
1426 C3H6O 2-Propen-1-ol 1AC1
1427 C3H6O Acetone enol 1A'Cs
1428 C3H6O Oxetane 1A1C2v
1429 C3H6O Oxetane 1A'Cs
1430 C3H6O Propylene oxide 1AC1
1431 CH3CH2CHO Propanal 1A'Cs
1432 CH3COCH3 Acetone 1A1C2v
1433 CH3COCH3- acetone anion 2A'Cs
1434 C3H6S Thietane 1A'Cs
1435 C3H6S Thiirane, methyl- 1AC1
1436 CH3CSCH3 Thioacetone 1A1C2v
1437 C2H6O2 1,2-Ethanediol 1AgC2h
1438 CH3OOCH3 dimethylperoxide 1AgC2h
1439 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1440 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1441 CH3SSCH3 Disulfide, dimethyl 1AC2
1442 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1443 C3H7OH 1-Propanol 1A'Cs
1444 C3H7OH 1-Propanol   
1445 CH3CHOHCH3 Isopropyl alcohol 1AC1
1446 CH3OC2H5 Ethane, methoxy- 1A'Cs
1447 C3H7SH 1-Propanethiol 1A'Cs
1448 CH3CHSHCH3 2-Propanethiol 1A'Cs
1449 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1450 Li2F2 Lithium fluoride dimer   
1451 Na2Cl2 Disodium dichloride 1AgC2h
1452 C2F2 difluoroacetylene 1ΣgD∞h
1453 C2Cl2 dichloroacetylene 1ΣgC2h
1454 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1455 FNO2 Nitryl fluoride 1A1C2v
1456 FONO Nitrosyl hypofluorite 1A'CS cis
1457 ClNO2 Nitryl chloride 1A1C2v
1458 ClONO chlorine nitrite 1A'CS cis
1459 BrONO Bromine nitrite 1A'CS trans
1460 N2F2 (Z)-Difluorodiazene 1A1C2v
1461 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1462 CF2O Carbonic difluoride 1A1C2v
1463 CF2O+ Carbonic difluoride cation   
1464 COFCl Carbonic chloride fluoride 1A'Cs
1465 CCl2O Phosgene 1A1C2v
1466 Cl2CS Thiophosgene 1A1C2v
1467 COBr2 Carbonic dibromide 1A1C2v
1468 BF3 Borane, trifluoro- 1A'D3h
1469 BF3- Borane, trifluoro- anion 2A1D3h
1470 BF3- Borane, trifluoro- anion 2A1C3v
1471 BF3+ boron trifluoride cation 2A2'D3h
1472 BF3+ boron trifluoride cation 2B2C2v
1473 BF3+ boron trifluoride cation   
1474 AlF3 Aluminum trifluoride 1A1'D3h
1475 BClF2 Chlorodifluoroborane   
1476 AlF2Cl Aluminum chloride difluoride 1A1C2v
1477 ScF3 Scandium trifluoride 1A1'D3h
1478 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1479 BCl3 Borane, trichloro- 1A1'D3h
1480 BCl3+ Boron Trichloride cation   
1481 GaF3 Gallium trifluoride 1A1'D3h
1482 AlCl3 Aluminum trichloride 1A1'D3h
1483 GaCl3 Gallium trichloride 1A1'D3h
1484 BBr3 Boron tribromide 1A1'D3h
1485 ClO3- chlorate anion 1A1C3v
1486 CF3 Trifluoromethyl radical 2A1C3v
1487 CF3- Trifluoromethyl anion 1A1C3v
1488 CF3+ Trifluoromethyl cation 1A1'D3h
1489 CF2Cl difluorochloromethyl radical   
1490 SiF3 Silicon trifluoride radical 2A1C3v
1491 SiF3+ Silicon trifluoride cation 1A1'D3h
1492 CFCl2 dichlorofluoromethyl radical   
1493 CCl3 Trichloromethyl radical 2A1C3
1494 CCl3- Trichloromethyl anion 1A1C3v
1495 CCl3+ Trichloromethyl cation 1A1'D3h
1496 SiCl3 trichlorosilyl radical 2A1C3v
1497 SiCl3+ trichlorosilyl cation 1A1'D3h
1498 CBr3 tribromomethyl radical   
1499 FOOF Perfluoroperoxide 1AC2
1500 ClO2F Chloryl fluoride 1A'Cs
1501 F2SO Thionyl Fluoride 1A'Cs
1502 ClOOCl Dichlorine dioxide 1AC2
1503 FSSF Difluorodisulfane 1AC2
1504 S2F2 Thio-thionyl fluoride 1A'Cs
1505 SOCl2 thionyl chloride 1A'Cs
1506 SSCl2 Thiothionyl chloride   
1507 SeOCl2 selenium oxychloride 1A'Cs
1508 NF3 Nitrogen trifluoride 1A1C3v
1509 NF3- Nitrogen trifluoride anion 2A1C3v
1510 NF3- Nitrogen trifluoride anion 2ACs
1511 NF3+ Nitrogen trifluoride cation 2A1C3v
1512 PF3 Phosphorus trifluoride 1A1C3v
1513 NCl3 nitrogen trichloride 1A1C3v
1514 AsF3 Arsenic trifluoride 1A1C3v
1515 PCl3 Phosphorus trichloride 1A1C3v
1516 AsCl3 Arsenous trichloride 1A1C3v
1517 NBr3 Nitrogen Tribromide 1A1C3v
1518 PBr3 Phosphorus tribromide 1A1C3v
1519 ClSSCl Disulfur dichloride 1AC2
1520 SF3 Sulfur trifluoride 2A'Cs
1521 ClF3 Chlorine trifluoride 1A1'D3h
1522 ClF3 Chlorine trifluoride 1A1C2v
1523 BrF3 Bromine trifluoride 1A1C2v
1524 HClO3 Chloric Acid 1A'Cs
1525 HClO3 Chloric Acid 1AC1
1526 CHF3 Methane, trifluoro- 1A1C3v
1527 CHF2Cl difluorochloromethane 1A'Cs
1528 SiHF3 trifluorosilane   
1529 CHFCl2 fluorodichloromethane 1A'Cs
1530 CDCl3 trichloromethane-d 1A1C3v
1531 CHCl3 Chloroform 1A1C3v
1532 CHBrF2 Methane, bromodifluoro- 1A'Cs
1533 SiHCl3 Trichlorosilane 1A1C3v
1534 CHFClBr fluorochlorobromomethane 1AC1
1535 CHBrCl2 Methane, bromodichloro- 1A'Cs
1536 CHBr2F dibromofluoromethane   
1537 CHClBr2 Methane, dibromochloro- 1A'Cs
1538 CHBr3 bromoform 1A1C3v
1539 NF3H+ protonated nitrogen trifluoride 1A1C3v
1540 AsF3H+ Arsenic trifluoride, protonated   
1541 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1542 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1543 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1544 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1545 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1546 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1547 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1548 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1549 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1550 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1551 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1552 CH3COF Acetyl fluoride 1A'NULL
1553 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1554 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1555 CH3COCl Acetyl Chloride 1A'Cs
1556 C2H4F2 1,2-difluoroethane 1AgC2H anti
1557 C2H4F2 1,2-difluoroethane 1AC2 gauche
1558 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1559 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1560 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1561 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1562 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1563 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1564 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1565 CH2BrCH2Cl 1-bromo-2-chloroethane   
1566 CH2BrCH2Cl 1-bromo-2-chloroethane   
1567 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1568 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1569 CH2CHCH2F Allyl Fluoride   
1570 CH2CHCH2F Allyl Fluoride   
1571 CH3CHCHF trans-1-Fluoro-1-propene   
1572 C3H5Cl 1-Propene, 3-chloro- 1AC1
1573 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1574 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1575 CH2FCH2OH 2-fluoroethanol   
1576 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1577 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1578 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1579 CH2FCH2CH3 1-Fluoropropane   
1580 CH3CHFCH3 2-Fluoropropane 1A'Cs
1581 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1582 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1583 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1584 CH3CH2CH2Br n-propyl bromide 1A'Cs
1585 CH3CHBrCH3 i-propyl bromide 1A'Cs
1586 B5H9 pentaborane9   
1587 C5H4 pentatetraene   
1588 C5H5 cyclopentadienyl radical 2B1C2v
1589 C5H5- cylopentadienyl anion 1A1'D5h
1590 C5H6 1,3-Cyclopentadiene 1A1C2v
1591 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1592 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1593 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1594 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1595 C5H6 Cyclopropylacetylene 1A'C1
1596 C5H6 Propellane 1A1D3h
1597 C5H7 cyclopentenyl radical 2A2C2v
1598 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1599 C5H8 1,2-Pentadiene 1A'C1
1600 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1601 C5H8 1,3-Pentadiene, (E)- 1A'C1
1602 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1603 C5H8 1,4-Pentadiene 1AC2
1604 C5H8 1-pentyne 1A'Cs
1605 C5H8 2,3-Pentadiene 1AC1
1606 C5H8 Bicyclo[1.1.1]pentane   
1607 C5H8 Cyclobutane, methylene- 1A'Cs
1608 C5H8 Cyclopentene 1A'Cs
1609 C5H8 Ethenylcyclopropane 1A'Cs
1610 C5H10 1-Butene, 2-methyl- 1AC1
1611 C5H10 2-Butene, 2-methyl- 1A'Cs
1612 C5H10 2-Pentene, (E)- 1A'Cs
1613 C5H10 2-Pentene, (Z)- 1AC1
1614 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1615 CH2CHCH2CH2CH3 1-pentene 1AC1
1616 CH2CHCH2CH2CH3 1-pentene 1AC1
1617 C5H11 2-Methylbut-2-yl radical 1AC1
1618 C5H12 Butane, 2-methyl- 1AC1
1619 C5H12 Pentane 1A1C2v
1620 C5H12 Propane, 2,2-dimethyl- 1A1Td
1621 Si(CH3)4 tetramethylsilane 1A1Td
1622 N2O3 Dinitrogen trioxide 1A'Cs
1623 C3H2N2 Malononitrile 1A1Cs
1624 CH2N4 1H-Tetrazole 1A'Cs
1625 C3H3N2 imidazolyl radical 2B1C2v
1626 C3H3N2- imidizolyl anion 1A1C2v
1627 C4H4N pyrrolide radical 2A2C2v
1628 C4H4N- pyrrolide anion 1A1C2v
1629 C3H4N2 1H-Imidazole 1A'Cs
1630 C3H4N2 1H-Pyrazole 1A'Cs
1631 C3H4N2 2H-Imidazole 1A1C2v
1632 C3H4N2 4H-Imidazole 1A'Cs
1633 C4H5N (E)-2-Butenenitrile 1A'Cs
1634 C4H5N (Z)-2-Butenenitrile 1A'Cs
1635 C4H5N Cyclopropanecarbonitrile 1A'Cs
1636 C4H5N Pyrrole 1A1C2v
1637 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1638 C4H6N+ pyrrole, beta-protonated 1A'Cs
1639 C4H6N+ pyrrole, protonated 1A1C2v
1640 C3H6N2 3-Aminopropionitrile 1A'Cs
1641 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1642 CH3CH2CH2CN Butanenitrile 1A'Cs
1643 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1644 C5H8 Spiropentane 1A1D2d
1645 C4H9N Cyclobutylamine 1A'Cs
1646 C4H9N Pyrrolidine 1A'Cs
1647 C3H10N2 1,2-Diaminopropane 1AC1
1648 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1649 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1650 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1651 NH(C2H5)2 diethylamine 1A'Cs
1652 NC4H12+ tetramethyl ammonium cation 1A1Td
1653 C3O2 Carbon suboxide 1ΣGD∞h
1654 C3O2+ Carbon suboxide cation 2ΠUD∞h
1655 B2O3 diboron trioxide   
1656 B2O3 diboron trioxide   
1657 MgCO3 Magnesium Carbonate 1A1C2v
1658 BeCO3 Beryllium Carbonate 1A1C2v
1659 CaCO3 Calcium Carbonate 1A1C2v
1660 ONONO Nitrosyl nitrite 1A1C2v
1661 PO4--- phosphate 1A1Td
1662 SO4-- sulfate 1A1Td
1663 HOONO2 peroxy nitric acid 1AC1
1664 HSO4- bisulfate anion 1A'Cs
1665 C3H2O2 Propiolic acid 1A'Cs
1666 CHOCOOH oxo acetic acid 1A'Cs
1667 CHOOCHO diformyl ether   
1668 H2SO4 Sulfuric acid 1AC1
1669 H2SeO4 Selenic acid 1AC2
1670 C3H3NO Isoxazole 1A'Cs
1671 C3H3NO Oxazole 1A'Cs
1672 C3H3NS Thiazole   
1673 CH3NO3 Methyl nitrate 1A'Cs
1674 H3PO4 Phosphoric Acid 1AC3
1675 C4H4O Furan 1A1C2
1676 CH3COCCH 3-butyn-2-one 1A'Cs
1677 C4H4S Thiophene 1A1C2v
1678 C4H4Se selenophene   
1679 C3H4O2 β–Propiolactone 1A'Cs
1680 C3H4O2 2-Propenoic acid 1A'Cs
1681 C3H4O2 Methyl glyoxal 1A'Cs
1682 C3H4O2 propanedial 1AC1
1683 C3H4O2 propenalol 1A'Cs
1684 HOCHCCHOH allenediol 1AC2
1685 C2H4O3 1,2,3-trioxolane 1A'Cs
1686 C2H4O3 trioxolane124 1AC2
1687 HOCH2COOH Hydroxyacetic acid 1ACs
1688 CH2CHCONH2 Acrylamide 1ACs
1689 CH3OCH2CN Methoxyacetonitrile 1AC1
1690 CH5N3S Hydrazinecarbothioamide 1AC1
1691 H2NCH2COOH Glycine 1A'Cs
1692 CH3SO2NH2 methanesulfonamide 1A'Cs
1693 C4H6O cis-2-butenal 1ACs
1694 C4H6O Cyclobutanone 1A1C2v
1695 C4H6O Furan, 2,3-dihydro- 1AC1
1696 C4H6O Furan, 2,5-dihydro- 1A1Cs
1697 CH2CHOCHCH2 Vinyl ether 1A1C2v
1698 CH2CHOCHCH2 Vinyl ether 1AC1
1699 CHOCHCHCH3 2-Butenal 1A'Cs
1700 C4H6S Thiophene, 2,3-dihydro- 1AC1
1701 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1702 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1703 CH2CHSCHCH2 Divinyl sulfide   
1704 C2H6N2O Urea, methyl- 1AC1
1705 C3H6O2 1,3-Dioxolane 1AC2
1706 CH3CH2COOH Propanoic Acid 1A'Cs
1707 CH3COOCH3 methyl acetate 1A'Cs
1708 HCOOC2H5 Ethyl formate 1A'Cs
1709 C2H6O2S Dimethyl sulfone 1A1C2v
1710 CH3SSSCH3 dimethyl trisulfide 1AC2
1711 C3H7NO dimethylformamide 1A'Cs
1712 C3H7NO Propanamide 1A'C1
1713 C2H3OC2H5 Ethene, ethoxy- 1AC1
1714 C4H8O Cyclobutanol 1A'C1
1715 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1716 CH3COCH2CH3 2-Butanone 1AC1
1717 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1718 CHOCH2CH2CH3 Butanal 1A'Cs
1719 C4H8S Thiophene, tetrahydro- 1AC1
1720 C3H8O2 1,3-Propanediol 1A1C1
1721 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1722 C3H8O2 Methane, dimethoxy- 1AC2
1723 C3H8O2 Propylene glycol 1AC1
1724 C3H8S2 1,3-Propanedithiol 1A1C1
1725 C4H10O 1-Butanol 1A'Cs
1726 C4H10O 1-Propanol, 2-methyl- 1AC1
1727 C4H10O 2-Butanol, (.+/-.)- 1AC1
1728 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1729 C4H10O Ethoxy ethane 1A1C2v
1730 C4H10O Methyl propyl ether 1AC1
1731 C4H10O Propane, 2-methoxy- 1A'Cs
1732 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1733 C2H5SC2H5 Diethyl sulfide 1A1C2v
1734 C4H9SH 1-Butanethiol   
1735 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1736 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1737 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1738 FNO3 Fluorine nitrate 1A'Cs
1739 ClONO2 Chlorine nitrate 1A'Cs
1740 BrONO2 Bromine nitrate 1A'Cs
1741 TiCl4 Titanium tetrachloride 1A1Td
1742 ClO4- perchlorate anion 1A1Td
1743 BF4- tetrafluoroboron anion 1A1Td
1744 ClFO3 Perchloryl fluoride 1A1Cs
1745 SO2F2 Sulfuryl fluoride 1A1C2v
1746 SO2Cl2 Sulfuryl chloride 1A1C2v
1747 F3NO Nitrogen trifluoride oxide 1A1C3v
1748 F3PO Phosphoryl fluoride 1A1C3v
1749 Cl3PO Phosphoryl chloride 1A1C3v
1750 CF4 Carbon tetrafluoride 1A1Td
1751 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1752 SiF4 Silicon tetrafluoride 1A1Td
1753 CF2Cl2 difluorodichloromethane 1A1C2v
1754 TiF4 Titanium tetrafluoride 1A1Td
1755 CFCl3 Trichloromonofluoromethane 1A1C3v
1756 CF3Br Bromotrifluoromethane 1A1C3v
1757 GeF4 Germanium tetrafluoride 1A1Td
1758 CCl4 Carbon tetrachloride 1A1Td
1759 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1760 SiCl4 Silane, tetrachloro- 1A1Td
1761 CBrCl2F bromodichlorofluoromethane   
1762 CBrCl3 Methane, bromotrichloro- 1A1C3v
1763 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1764 GeCl4 Germanium Tetrachloride 1A1Td
1765 CBr2ClF dibromochlorofluoromethane   
1766 CBr2Cl2 dibromodichloromethane 1A1C2v
1767 CFBr3 fluorotribromomethane 1A1C3v
1768 CBr3Cl tribromochloromethane 1A1C3v
1769 CBr4 Carbon tetrabromide 1A1Td
1770 SiBr4 Silicon tetrabromide 1A1Td
1771 GeBr4 Germanium tetrabromide   
1772 ClOF3 Chlorine trifluoride oxide 1A'Cs
1773 SF4 Sulfur tetrafluoride 1A1C2v
1774 SeF4 Selenium tetrafluoride   
1775 SCl4 Sulfur tetrachloride   
1776 C2HF3 Trifluoroethylene 1A'Cs
1777 C2HF3+ Trifluoroethylene cation 2A"Cs
1778 CHClCCl2 Trichloroethylene 1A'Cs
1779 HClO4 perchloric acid 1ACs
1780 HSO3F Fluorosulfonic acid 1AC1
1781 CF3OH trifluoromethanol 1A'Cs
1782 CH2ClCCCl 1,3-dichloropropyne   
1783 CHCl2CCH 3,3-dichloropropyne   
1784 CHCl2CHO dichloroacetaldehyde 1AC1
1785 CHCl2CHO dichloroacetaldehyde   
1786 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1787 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1788 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1789 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1790 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1791 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1792 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1793 SiCl3CH3 methyltrichlorosilane 1A1C3v
1794 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1795 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1796 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1797 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1798 CH2FCH2CH2F 1,3-difluoropropane   
1799 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1800 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1801 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1802 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1803 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1804 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1805 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1806 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1807 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1808 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1809 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1810 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1811 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1812 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1813 C2H2N2O Furazan   
1814 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1815 NH3BF3 Amminetrifluoroboron 1A1C3v
1816 C6H2 hexatriyne 1ΣgD∞h
1817 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1818 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1819 C6H4 Benzyne 1A1C2v
1820 C6H5 phenyl 2A1C2v
1821 C6H5- phenyl anion 1A1C2v
1822 C6H6 Prismane   
1823 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1824 C6H6 2,4-Hexadiyne 1A1'D3h
1825 C6H6 Benzene 1A1gD6h
1826 C6H6 Benzvalene 1A1C2v
1827 C6H6 Dewar Benzene   
1828 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1829 C6H6 Trimethylenecycopropane 1A'D3h
1830 C6H7+ benzene, protonated 1A1C2v
1831 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1832 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1833 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1834 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1835 C6H8 1,4-Cyclohexadiene 1AgC2v
1836 C6H8 3-Methylenecyclopentene 1AC1
1837 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1838 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1839 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1840 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1841 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1842 C6H10 1,4-Hexadiene, (E)- 1AC1
1843 C6H10 1,4-Hexadiene, (Z)- 1AC1
1844 C6H10 1,5-Hexadiene 1AgC2
1845 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1846 C6H10 1-Hexyne 1A'Cs
1847 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1848 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1849 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1850 C6H10 2-Hexyne 1A'C1
1851 C6H10 3-Hexyne 1A1C2v
1852 C6H10 cyclohexene 1AC2
1853 C6H10 Cyclopentene, 1-methyl- 1AC1
1854 C6H10 Cyclopentene, 3-methyl- 1AC1
1855 C6H10 Cyclopentene, 4-methyl- 1AC1
1856 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1857 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1858 C6H12 (E)-2-Hexene 1AC1
1859 C6H12 (E)-3-methylpent-2-ene 1AC1
1860 C6H12 (E)-hex-3-ene 1AGCi
1861 C6H12 (Z)-3-methylpent-2-ene 1AC1
1862 C6H12 (Z)-hex-2-ene 1AC1
1863 C6H12 (Z)-hex-3-ene 1AC2
1864 C6H12 2,3-dimethylbut-1-ene 1A'C2
1865 C6H12 Cyclohexane 1A1gChair
1866 C6H12 Cyclohexane 1Atwist boat
1867 C6H12 Cyclopentane, methyl- 1AC1
1868 C6H12 Ethylcyclobutane 1AC1
1869 C6H12 hex-1-ene 1A'Cs
1870 C6H14 Butane, 2,2-dimethyl- 1A'C1
1871 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1872 C6H14 Hexane 1AgC2h
1873 C6H14 Pentane, 2-methyl- 1AC1
1874 C6H14 Pentane, 3-methyl- 1A'Cs
1875 C4N2 2-Butynedinitrile 1ΣgD∞h
1876 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1877 C4H2N2 Fumaronitrile 1AgC2h
1878 C2H2N4 sym-tetrazine 1AgD2h
1879 C3H3N3 1,3,5-Triazine 1A1'D3h
1880 CH3N5 5-Aminotetrazole 1AC1
1881 C4H4N2 1,3-Diazine 1A1C2v
1882 C4H4N2 Pyrazine 1AgD2h
1883 C4H4N2 Pyridazine 1A1C2v
1884 C4H4N2 Succinonitrile 1AgC2h
1885 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1886 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1887 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1888 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1889 C5H5N Pyridine 1A1C2v
1890 B3N3H6 borazine 1A1'D3h
1891 C5H6N+ Pyridinium 1A1C2v
1892 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1893 C5H7N (E)-2-Pentenenitrile 1A'Cs
1894 C5H7N (E)-3-Pentenenitrile 1AC1
1895 C5H7N (Z)-2-Pentenenitrile 1AC1
1896 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1897 C5H7N Cyclobutanecarbonitrile 1A'Cs
1898 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1899 C5H9N Butanenitrile, 2-methyl- 1AC1
1900 C5H9N Pentanenitrile 1A'Cs
1901 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1902 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1903 C5H11N Cyclopentanamine 1A'Cs
1904 C5H11N Piperidine 1A'NH equatorial
1905 C5H11N Piperidine 1A'NH axial
1906 C4H12N2 1,2-Butanediamine 1AC1
1907 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1908 Na2CO3 Sodium Carbonate 1A1C2v
1909 C2O4-- oxalate anion 1A1D2d
1910 MgSO4 Magnesium Sulfate 1A1C2v
1911 N2O4 Dinitrogen tetroxide 1AgD2d
1912 C3H2O3 vinylene carbonate   
1913 C2H2O4 Oxalic Acid 1AgC2h
1914 C2H3NO3 Oxamic acid 1A'H out
1915 C2H3NO3 Oxamic acid 1A'H in
1916 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1917 C2H4N2O2 Oxalamide 1AgC2h
1918 C2H4N2S2 Ethanedithioamide 1AGC2h
1919 C2H4CO3 Ethylene carbonate 1A1C2v
1920 C2H4CO3 Ethylene carbonate 1AC2
1921 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1922 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1923 C2H4O4 Formic acid dimer 1AGC2h
1924 C4H5NO 3-Methylisoxazole 1AC1
1925 C4H5NO Isoxazole, 5-methyl- 1AC1
1926 C4H5NS 4-Methylthiazole 1AC1
1927 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1928 C5H6O 2H-Pyran   
1929 C5H6O 2-methylfuran 1A'Cs
1930 C5H6O 3-Methylfuran 1A'Cs
1931 C5H6O Pentadienal   
1932 C5H6S Thiophene, 2-methyl- 1A'Cs
1933 C5H6S Thiophene, 3-methyl- 1A'Cs
1934 C4H6O2 γ–Butyrolactone 1AC1
1935 C4H6O2 2,3-Butanedione 1AgC2h
1936 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1937 C4H6O2 Crotonic Acid 1A'Cs
1938 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1939 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1940 C4H6OS Vinyl sulfoxide 1A'Cs
1941 CH6N4S Carbonothioic dihydrazide 1AC2
1942 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1943 C2H6N2O2 Dimethylnitroamine 1AC1
1944 C3H6O3 1,3,5-Trioxane 1A1C1
1945 C3H6S3 1,3,5-Trithiane 1A1C3v
1946 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1947 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1948 C4H7NO 2-Pyrrolidinone 1AC1
1949 C4H7NO Ethoxyacetonitrile 1A'Cs
1950 C4H7NO Methacrylamide 1AC1
1951 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1952 C3H7ONO Propyl nitrite 1A'Cs
1953 C3H7ONO Propyl nitrite 1AC1
1954 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1955 CH3CH(NH2)COOH Alanine 1AC1
1956 CH3NHCH2COOH Sarcosine 1AC1
1957 NH2CH2CH2COOH β–alanine 1AC1
1958 NH2COOC2H5 Urethane 1AC1
1959 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1960 C5H8O Cyclopentanone 1AC2
1961 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1962 C5H8O Methyl cyclopropyl ketone 1A'Cs
1963 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1964 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1965 NH2CONHC2H5 Urea, ethyl- 1AC1
1966 C4H8O2 1,3-Dioxane 1A'Cs
1967 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1968 C4H8O2 1,4-Dioxane 1AgC2h
1969 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1970 C4H8O2 Ethyl acetate 1A'Cs
1971 C4H8OS s-Ethyl thioacetate 1AC1
1972 C3H8O3 1,2,3-Propanetriol 1AC1
1973 C3H8O2S (Methylsulfonyl)ethane 1AC1
1974 C4H9NO Butanamide 1AC1
1975 C4H9NO Propanamide, 2-methyl- 1AC1
1976 C5H10O 2-Butanone, 3-methyl- 1AC1
1977 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1978 C5H10O 2-methylbutyraldehyde 1AC1
1979 C5H10O 3-Pentanone 1A1C2v
1980 C5H10O Cyclopentanol 1AC1
1981 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1982 C5H10O Pentanal 1A'C1
1983 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1984 C5H10S 3-Ethylthio-1-propene 1A'C1
1985 C5H10S Cyclopentanethiol 1AC1
1986 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1987 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1988 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1989 C4H10O2 1,3-Butanediol 1AC1
1990 C4H10O2 1,4-Butanediol 1AgC2h
1991 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1992 C4H10OS Diethyl sulfoxide 1AC1
1993 C4H10S2 1,4-Butanedithiol 1AgC2h
1994 C4H11NO Diethylhydroxylamine 1A'Cs
1995 C5H12O 1-Butanol, 2-methyl- 1AC1
1996 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1997 C5H12O 1-Pentanol 1A'Cs
1998 C5H12O 2-Butanol, 3-methyl- 1AC1
1999 C5H12O 2-Pentanol 1AC1
2000 C5H12O 3-Pentanol 1AC1
2001 C5H12O Butane, 1-methoxy- 1A'Cs
2002 C5H12O Propane, 1-ethoxy- 1A'Cs
2003 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2004 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2005 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2006 C5H12S 1-Pentanethiol 1A'C1
2007 C5H12S 1-Propanethiol, 2,2-dimethyl-   
2008 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2009 C5H12S Butane, 1-(methylthio)- 1A'Cs
2010 C5H12S Ethyl propyl sulfide 1A'Cs
2011 C5H12S Propane, 2-(ethylthio)- 1A'C1
2012 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2013 C4F2 difluorobutadiyne   
2014 ClCOClCO Oxalyl chloride 1AGC2h
2015 CF3CN Acetonitrile, trifluoro- 1A1C3v
2016 B2F4 Diboron tetrafluoride 1AGD2h
2017 B2Cl4 Diboron tetrachloride 1A1D2
2018 C2F4 Tetrafluoroethylene 1AgD2h
2019 C2ClF3 Ethene, chlorotrifluoro-   
2020 CF2CCl2 difluorodichloroethylene 1A1C2v
2021 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2022 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2023 C2Cl4 Tetrachloroethylene 1AgD2h
2024 C2Br4 tetrabromoethene   
2025 CF3OF Trifluoromethylhypofluorite 1A'Cs
2026 SiF5- silicon pentafluoride anion   
2027 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2028 PF5 Phosphorus pentafluoride 1A1'D3h
2029 AsF5 Arsenic pentafluoride 1A1'D3h
2030 PCl5 Phosphorus pentachloride 1A1'C4v
2031 SF5 Sulfur pentafluoride 2A1C4v
2032 SF5+ pentafluoro sulfur cation 1A1'D3h
2033 BrF5 bromine pentafluoride 1A1C4v
2034 ClF5 chlorinepentafluoride 1A1C4v
2035 CF3CHO trifluoroacetaldehyde 1A'Cs
2036 CCl3CHO trichloroacetaldehyde 1A'Cs
2037 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2038 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2039 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2040 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2041 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2042 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2043 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2044 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2045 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2046 CF3COOH trifluoroacetic acid 1A'Cs
2047 C4H3ClO Furan, 2-chloro 1A'Cs
2048 C4H3ClO Furan,3-chloro 1A'Cs
2049 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2050 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2051 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2052 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2053 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2054 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2055 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2056 C5H11Cl Pentane, 1-chloro- 1A'Cs
2057 C4H8O2 Butanoic acid 1AC1
2058 C6H5CH2 benzyl radical 2B1Cs
2059 C7H7 cycloheptatrienyl radical 2A2C2v
2060 C7H7+ cycloheptatrienyl cation 1A1'D7h
2061 C6H5CH3 toluene 1A'Cs
2062 C7H8 Norbornadiene 1A1C2v
2063 C7H12 Norbornane 1A1C2v
2064 C7H14 cycloheptane 1AC2
2065 C7H16 2-methylhexane 1AC1
2066 C7H16 3-methylhexane 1AC1
2067 C7H16 heptane 1A1C2v
2068 CH(CN)3 tricyanomethane   
2069 HN=C=C(CN)2 Dicyanoketenimine   
2070 C6H5NH2 aniline 1A'Cs
2071 C6H13N cyclohexanamine 1AC1
2072 C6H15N triethylamine 1AC3
2073 C4H2O3 Maleic Anhydride 1A1C2v
2074 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2075 C5H4O2 furfural 1A'OCCO cis
2076 C5H4O2 furfural 1A'OCCO trans
2077 C6H5OH phenol 1A'Cs
2078 C6H6O 2,5-Cyclohexadienone 1A1C2v
2079 HO2CCHNH2CH2OH Serine 1AC1
2080 C5H8O2 Acetylacetone 1AC2
2081 C7H10 Norbornene   
2082 C6H10O cyclohexanone 1A'Cs
2083 C6H12O Oxepane   
2084 C3H7OC3H7 di-n-propyl ether 1A1C2v
2085 C3H7OC3H7 di-n-propyl ether 1AC2
2086 F2CCCF2 tetrafluoroallene   
2087 CF3COO- trifluoro acetate anion 1A'Cs
2088 CF3COF trifluoroacetyl fluoride 1A'Cs
2089 PF6 Hexafluorophosphate neutral 2B2C2v
2090 PF6- Hexafluorophosphate ion 1A1GOh
2091 SF6 Sulfur Hexafluoride 1A1GOh
2092 SeF6 Selenium hexafluoride 1A1GOh
2093 SF5Cl sulfur chloropentafluoride 1A1C4v
2094 CF3CHF2 pentafluoroethane 1A'Cs
2095 C6H5F Fluorobenzene 1A1C2v
2096 C6H5Cl chlorobenzene 1A1C2v
2097 C6H5Br bromobenzene 1A1C2v
2098 C8H6 Calicene 1A1C2v
2099 C6H5CCH phenylacetylene 1A1C2v
2100 C8H6 benzocyclobutadiene 1A1C2v
2101 C8H6 Pentalene 1AgC2h
2102 C6H5CHCH2 Styrene 1A'Cs
2103 C8H8 cubane 1A1GOh
2104 C8H8 cyclooctatetraene 1A1D2d
2105 C6H5CH2CH3 Ethylbenzene 1A'Cs
2106 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2107 C8H14 Bicyclo[2.2.2]octane 1A1D3
2108 C8H16 cyclooctane 1A1D4d
2109 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2110 C8H18 Octane 1AGC2h
2111 C6H5CN phenyl cyanide 1A1C2v
2112 C6H12N2 Triethylenediamine 1A1'D3h
2113 S4N4 Tetrasulfur tetranitride   
2114 S8 Octasulfur 1A1D4d
2115 C6H4O2 parabenzoquinone 1AgD2h
2116 C6H5CHO benzaldehyde 1A'Cs
2117 C6H5OCH3 Anisole 1A'Cs
2118 C5H9NO2 Proline 1AC1
2119 C6H12O2 Methyl pivalate 1AC1
2120 C6H12O2 Hexanoic acid 1A1Cs
2121 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2122 C4F4 tetrafluorcyclobutadiene 1AGC2h
2123 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2124 CF3CF2Cl pentafluorochloroethane 1A'Cs
2125 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2126 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2127 C2F6 hexafluoroethane 1A1gD3d
2128 C2Cl6 hexachloroethane 1A1gD3d
2129 C6H4F2 orthodifluorobenzene 1A1C2v
2130 C6H4F2 1,4-difluorobenzene 1AgD2h
2131 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2132 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2133 C6H4Cl2 1,4-dichlorobenzene   
2134 C6H5NO nitrosobenzene 1A'Cs
2135 C9H8 Indene 1A'Cs
2136 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2137 C9H12 n-propyl benzene 1A'Cs
2138 C9H20 Nonane 1A1C2v
2139 C(CN)4 tetracyanomethane 1A1Td
2140 C5H4N4 purine 1ACs
2141 C8H7N Indole 1A'Cs
2142 C3H3N3O3 cyanuric acid 1A1'D3h
2143 C6H5NO2 Nitrobenzene 1A1C2v
2144 C6H5COOH benzoic acid 1A'Cs
2145 CH3COC6H5 acetophenone 1AC1
2146 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2147 C3F6 hexafluoropropene   
2148 C6H3F3 Benzene trifluoride 123 1A1C2v
2149 C8H18O 1-Octanol   
2150 C10H8 Azulene 1A1C2v
2151 C10H8 naphthalene 1AgD2h
2152 C10H10 bullvalene   
2153 C10H16 adamantane 1A1Td
2154 C6N4 Tetracyanoethylene 1AGD2h
2155 C10H22 Decane 1AGC2h
2156 C4F6 perfluorobutadiene 1AgC2h
2157 C4F6 perfluorobutadiene 1AC2
2158 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2159 C3F8 perfluoropropane 1A1C2v
2160 B12H12-- Dodecahydrododecaborate(2-)   
2161 C12H8 biphenylene 1AgD2h
2162 C12H10 biphenyl 1AD2
2163 C12H10 Heptalene 1AC2
2164 C6H12O6 Inositol 1A1GD3d
2165 C6F6 hexafluorobenzene 1A1GD6h
2166 S2F10 disulphur decafluoride   
2167 C13H10 Fluorene   
2168 C14H10 Anthracene 1AgD2h
2169 C14H14 Bibenzyl 1AC2
2170 C12H10N2 azobenzene 1AGC2h
2171 C6H5COC6H5 benzophenone 1AC2
2172 C16H10 Pyrene 1AgD2h
2173 C19H16 Triphenylmethane 1AC3
2174 C24H12 Coronene 1A1GD6h
2175 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 HeH Helium hydride heh  
5 Zn- Zinc atom anion zn-  
6 Zn+ Zinc atom cation zn+  
7 Ti- Titanium atom anion ti-  
8 Ti+ Titanium atom cation ti+  
9 Sn Tin atom sn  
10 Sn+ Tin cation sn+  
11 SnH4 Stannane snh4  
12 Sb Antimony atom sb  
13 SbH Antimony monohydride sbh  
14 SbH3 Stibine sbh3  
15 Cr Chromium atom cr  
16 Te Tellurium atom te  
17 Te+ Tellurium atom cation te+  
18 TeH Telluryl radical teh  
19 H2Te Hydrogen Telluride h2te  
20 Mn Manganese atom mn  
21 I Iodine atom iodine  
22 I- Iodine atom anion iodine-  
23 I+ Iodine atom cation iodine+  
24 HI Hydrogen iodide hi  
25 HI+ Hydrogen iodide cation hi+  
26 H2I+ Iodonium h2i+  
27 Fe Iron atom fe  
28 Xe Xenon atom xe  
29 XeH+ Xenon, protonated xeh+  
30 Co Cobalt atom cobalt  
31 Ni Nickel atom ni  
32 TiN Titanium mononitride tin  
33 SbN Antimony nitride sbn  
34 TeO Tellurium monoxide teo  
35 Te2 Tellurium diatomic te2  
36 H2ONH3 Water Ammonia Dimer h2onh3  
37 KF Potassium Fluoride kf  
38 KCl Potassium Chloride kcl  
39 KBr Potassium Bromide kbr  
40 LiI Lithium Iodide lii  
41 NaI Sodium Iodide nai  
42 KI Potassium Iodide ki  
43 ZnF- Zinc monofluoride anion znf-  
44 ZnF+ Zinc monofluoride cation znf+  
45 AlI Aluminum monoiodide ali  
46 SbF Antimony monofluoride sbf  
47 SbCl Antimony monochloride sbcl  
48 IO Iodine monoxide io  
49 IF Iodine monofluoride if  
50 ICl Iodine monochloride icl  
51 IBr Iodine monobromide ibr  
52 I2 Iodine diatomic i2  
53 I2+ Iodine diatomic cation i2+  
54 HOI Hypoiodous acid hoi  
55 FHF Hydrogen difluoride fhf  
56 H2F2 Hydrogen fluoride dimer h2f2  
57 CH3I methyl iodide ch3i  
58 SiH3I Silyl Iodide sih3i  
59 CuCN Copper cyanide cucn  
60 HCNN diazomethyl radical hcnn  
61 NH2BHNH2 diaminoborane nh2bhnh2  
62 NH2CH2NH3+ diaminoethane, protonated pdam  
63 SCTe Carbon sulfide Telluride scte  
64 TeO2 Tellurium Dioxide teo2  
65 CS2H+ Carbon disulfide, protonated cs2h+  
66 HNNO nitrosoazane hnno  
67 CH3CO- Acetyl anion ch3co-  
68 NH3CHO+ Formamide, N-Protonated nh3cho+  
69 H2OH2CO water formaldehyde dimer h2oh2co  
70 CH3OHH2O methanol water dimer ch3ohh2o  
71 H2OCH3OH water methanol dimer h2och3oh  
72 ICN Cyanogen iodide icn  
73 INO Nitrosyl iodide ino  
74 I3- triiodide i3-  
75 CH2FI fluoroiodomethane ch2fi  
76 CH2ClI chloroiodomethane ch2cli  
77 CH2BrI bromoiodomethane ch2bri  
78 CH2I2 Diiodomethane ch2i2  
79 CH2CHF+ fluoroethene cation ch2chf+  
80 C2H3I Vinyl iodide c2h3i  
81 CH3SiFH2 fluoromethylsilane ch3sifh2  
82 C2H5I Ethyl iodide c2h5i  
83 XeF2 Xenon difluoride xef2  
84 C4H4 cyclobutadiene cbd  
85 B(CH3)3 trimethylborane bme3  
86 SiH(CH3)3 trimethylsilane trimsi  
87 C3H7N Azetidine azet  
88 Li2O2 dilithium dioxide li2o2  
89 TeO3 Tellurium trioxide teo3  
90 C2H2CO cyclopropenone c2h2co  
91 HCCCHO 2-propynal hcccho  
92 C2H2O2+ Ethanedial cation c2h2o2+  
93 H2CS3 thiocarbonic acid h2cs3  
94 C3H4O 2-Propyn-1-ol c107197  
95 C3H4O Methylketene c6004440  
96 NH2CONH2+ Urea cation urea+  
97 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
98 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
99 HCOOHH2O Formic acid water dimer hcoohh2o  
100 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
101 CH3COHCH3+ acetone, protonated acetoneh+  
102 H2OCH3OCH3 water dimethylether dimer h2och3och3  
103 Na2F2 Sodium Fluoride Dimer na2f2  
104 AlBr3 Aluminum Bromide albr3  
105 ClO3 Chlorine trioxide clo3  
106 BrO3- Bromate anion bro3-  
107 SbF3 Antimony Trifluoride sbf3  
108 SbCl3 Antimony Trichloride sbcl3  
109 AsBr3 Arsenic tribromide asbr3  
110 NI3 Nitrogen triiodide ni3  
111 PI3 Phosphorus triiodide pi3  
112 IF3 iodone trifluoride if3  
113 CHF2I difluoroiodomethane chf2i  
114 CHFClI fluorochloroiodomethane chfcli  
115 CHCl2I dichloroiodomethane chcl2i  
116 CHI3 Iodoform chi3  
117 C2H2Br2 1,1-dibromoethene c2h2br2  
118 CH2FCHO Fluoroacetaldehyde ch2fcho  
119 CH2CFCH3 2-fluoropropene 2fpro  
120 C3H9O+ trimethyl oxonium cation c3h9o+  
121 C5H7 1,3-pentadienyl radical pdyl  
122 CH3CCCH2CH3 2-Pentyne 2pentyne  
123 C5H10 Cyclopentane c287923  
124 C2H3N3 1H-1,2,4-Triazole c288880  
125 C4H5N 2H-pyrrole pyrrole2  
126 C4H5N 3H-pyrrole pyrrole3  
127 CH2CHCH2CN Allylcyanide ch2chch2cn  
128 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
129 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
130 CH3C(O)OO acetyl peroxy radical ch3coo2  
131 C4H4O+ Furan cation furan+  
132 C4H8O Furan, tetrahydro- thf  
133 C4H10O+ 1-Butanol cation butanol1+  
134 CCl4+ Carbon tetrachloride cation ccl4+  
135 CF3I trifluoroiodomethane cf3i  
136 CCl3I trichloroiodomethane ccl3i  
137 CFClBrI fluorochlorobromoiodomethane cfclbri  
138 CF2I2 difluorodiiodomethane cf2i2  
139 CCl2I2 dichlorodiiodomethane ccl2i2  
140 CBr3I tribromoiododmethane cbr3i  
141 CI4 tetraiodomethane ci4  
142 SiI4 silicon tetraiodide sii4  
143 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
144 CHClCCHCl 1,3-dichloroallene chclcchcl  
145 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
146 NH3BCl3 Amminetrichloroboron nh3bcl3  
147 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
148 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
149 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
150 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
151 C4H9F 1-fluorobutane butaf1  
152 CH3CHFCH2CH3 2-fluorobutane butaf2  
153 XeF4 Xenon tetrafluoride xef4  
154 C6H6 3,4-Dimethylenecyclobutene cb34m  
155 C6H6+ Benzene cation c6h6+  
156 C6H8 1,3-Cyclohexadiene cyhexadiene13  
157 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
158 C6H12 2,3-dimethyl-but-2-ene tmeet  
159 C6H12 3-methylenepentane c760214  
160 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
161 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
162 C5H5N E-2,4-pentadienenitrile bdcn  
163 C6H6 Fulvene fulvene  
164 Li2CO3 Lithium Carbonate li2co3  
165 C4H4O2 2(5H)-Furanone furanone  
166 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
167 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
168 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
169 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
170 HCONH2CN2H4 formamide aminomethanimine dimer d13  
171 C5H10O 2-Pentanone mpk  
172 C5H12S 2-Butanethiol, 2-methyl- c1679090  
173 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
174 C2F4+ Tetrafluoroethylene cation c2f4+  
175 C2FCl3 fluorotrichloroethene c2fcl3  
176 SbCl5 Antimony pentachloride sbcl5  
177 IF5 pentafluoroiodine if5  
178 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
179 C7H8 cycloheptatriene cht  
180 C7H8 Quadricyclane qucy  
181 C6H7N 2-Methylpyridine mp  
182 N2O5 Dinitrogen pentoxide n2o5  
183 C5H5NO 2(1H)-Pyridinone c72762006  
184 C5H5NO 2(3H)-Pyridinone c9000048  
185 C5H5NO 2(5H)-Pyridinone c9000037  
186 C5H5NO 2-Pyridinol c109104  
187 C5H5NO 3(2H)-Pyridinone c9000004  
188 C5H5NO 3(4H)-Pyridinone c9000026  
189 C5H5NO 3(6H)-Pyridinone c9000015  
190 C5H5NO 3-Pyridinol c109002  
191 C5H5NO 4(1H)-Pryidinone c9000060  
192 C5H5NO 4(3H)-Pryidinone c9000059  
193 C5H5NO 4-Pyridinol c626642  
194 C6H6O 2,4-Cyclohexadienone c24599573  
195 C6H5SH Benzenethiol phsh  
196 C4H8O2S Sulfolane sulfolane  
197 CH(C2H3)3 trivinyl methane tvm  
198 C6H12O hexanal c6h12o  
199 CF3COCl trifluoroacetyl chloride cf3cocl  
200 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
201 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
202 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
203 CCl3CHCl2 pentachloroethane ccl3chcl2  
204 CH3C6H4CH3 meta-xylene mxylene  
205 CH3C6H4CH3 paraxylene pxylene  
206 C4O4-- squarate dianion c4o4--  
207 C4H4N2O2 Uracil uracil  
208 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
209 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
210 IF7 Iodine heptafluoride if7  
211 C6H4F2 metadifluorobenzene mdfb  
212 Fe(CO)5 Iron pentacarbonyl ipc  
213 Fe(C5H5)2 ferrocene fecp2  
214 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
215 C12H8 Acenaphthylene acenaph  
216 C14H10 Phenanthrene phenanthrene  
217 C18H12 Tetracene tetracene