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List of which calculations are completed at B1B95 /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 He Helium atom 1SKh
10 He Helium atom   
11 He- Helium atom anion 2SKh
12 He+ Helium atom cation 2SKh
13 HeH+ Helium hydride cation 1ΣC∞v
14 He2+ helium diatomic cation 2ΣuD∞h
15 Li Lithium atom 2SKh
16 Li- Lithium atom anion 1SKh
17 Li+ Lithium atom cation 1SKh
18 Na Sodium atom 2SKh
19 Na- Sodium atom anion 1SKh
20 Na+ Sodium atom cation 1SKh
21 K Potassium atom 2SKh
22 K- Potassium atom anion 1SKh
23 K+ Potassium atom cation 1SKh
24 Cu- Copper atom anion 1SKh
25 Cu+ Copper atom cation 1SKh
26 LiH Lithium Hydride 1ΣC∞v
27 LiH- lithium hydride anion 2ΣC∞v
28 LiH+ lithium hydride cation 2ΣC∞v
29 NaH sodium hydride 1ΣC∞v
30 KH Potassium hydride 1ΣC∞v
31 KH+ Potassium hydrogen cation 2ΣC∞v
32 CuH Copper monohydride 1ΣC∞v
33 Be Beryllium atom 1SKh
34 Be- Beryllium atom anion 2PKh
35 Be+ Beryllium atom cation 2SKh
36 Mg Magnesium atom 1SKh
37 Mg- Magnesium atom anion 2PKh
38 Mg+ Magnesium atom cation 2SKh
39 Ca Calcium atom 1SKh
40 Ca- Calcium atom anion 2DKh
41 Ca+ Calcium atom cation 2SKh
42 Zn Zinc atom 1SKh
43 BeH beryllium monohydride 2ΣC∞v
44 BeH- berylium monohydride anion 1ΣC∞v
45 BeH+ beryllium monohydride cation 1ΣC∞v
46 MgH magnesium monohydride 2ΣC∞v
47 MgH- magnesium monohydride anion 1ΣC∞v
48 MgH+ magnesium monohydride cation 1ΣC∞v
49 CaH Calcium monohydride 2ΣC∞v
50 CaH+ Calcium monohydride cation 2ΣC∞v
51 TiH Titanium monohydride 4ΦC∞v
52 ZnH Zinc monohydride 2ΣC∞v
53 ZnH+ Zinc, protonated   
54 BeH2 beryllium dihydride 1ΣgD∞h
55 BeH2+ Beryllium dihydride cation 2ΣC∞v
56 BeH2+ Beryllium dihydride cation 2ΣuD∞h
57 BeH2+ Beryllium dihydride cation   
58 MgH2 magnesium dihydride 1ΣgD∞h
59 CaH2 Calcium Hydride 1ΣgD∞h
60 ZnH2 Zinc hydride 1ΣgD∞h
61 B Boron atom 2PKh
62 B Boron atom 4PKh
63 B- Boron atom anion 3PKh
64 B+ Boron atom cation 1SKh
65 Al Aluminum atom 2PKh
66 Al- Aluminum atom anion 3PKh
67 Al+ Aluminum atom cation 1SKh
68 Sc Scandium atom 2DKh
69 Sc+ Scandium cation 3DKh
70 Ga Gallium atom 2P 
71 Ga- Gallium atom anion 3POh
72 Ga+ Gallium atom cation 1S 
73 BH Boron monohydride 1ΣC∞v
74 BH Boron monohydride 3ΠC∞v
75 BH- boron monohydride anion 2ΠC∞v
76 BH- boron monohydride anion 4ΣC∞v
77 BH+ boron monohydride cation 2ΣC∞v
78 AlH aluminum monohydride 1ΣC∞v
79 AlH- aluminum monohydride anion 2ΠC∞v
80 AlH+ aluminum monohydride cation 2ΣC∞v
81 ScH Scandium monohydride 1ΣC∞v
82 ScH+ Scandium monohydride cation 2ΣC∞v
83 GaH Gallium monohydride 1ΣC∞v
84 GaH+ Gallium monohydride cation 2ΣC∞v
85 BH2 boron dihydride 2A1C2v
86 BH2- boron dihydride anion 3B1C2v
87 BH2- boron dihydride anion 1A1C2v
88 BH2+ Boron dihydride cation 1ΣgD∞h
89 AlH2 aluminum dihydride 2A1C2v
90 AlH2- aluminum dihydride anion 1A1C2v
91 AlH2+ aluminum dihydride cation 1ΣgD∞h
92 BH3 boron trihydride 1A1'D3h
93 BH3- boron trihydride anion 2A2"D3h
94 BH3+ boron trihydride cation 2E'D3h
95 BH3+ boron trihydride cation 2B2C2v
96 BH3+ boron trihydride cation  C2v
97 AlH3 aluminum trihydride 1A1'D3h
98 AlH3- aluminum trihydride anion 2A2"D3h
99 AlH3- aluminum trihydride anion  C3v
100 AlH3+ aluminum trihydride cation 2ED3h
101 AlH3+ aluminum trihydride cation 2A1C2v
102 ScH3 Scandium trihydride 1A1'D3h
103 ScH3 Scandium trihydride 1A1C3v
104 GaH3 Gallium trihydride 1A1'D3h
105 BH4 borohydride 2B2C2v
106 BH4- borohydride anion 1A1Td
107 C Carbon atom 3P0Kh
108 C Carbon atom 3P1Kh
109 C- Carbon atom anion 4SKh
110 C- Carbon atom anion 2DKh
111 C+ Carbon atom cation 2PKh
112 Si Silicon atom 3PKh
113 Si Silicon atom 1SKh
114 Si- Silicon atom anion 4SKh
115 Si+ Silicon atom cation 2PKh
116 Ti Titanium atom 3FKh
117 Ge Germanium atom 3PKh
118 Ge- Germanium anion 4SKh
119 Ge+ Germanium cation 2PKh
120 CH Methylidyne 2Π1/2C∞v
121 CH Methylidyne 4Σ-C∞v
122 CH- methylidyne anion 3ΣC∞v
123 CH+ Methylidyne cation 1ΣC∞v
124 SiH Silylidyne 2ΠC∞v
125 SiH- silicon monohydride anion 3ΣC∞v
126 SiH+ silicon monohydride cation 1ΣC∞v
127 GeH germylidene 2ΠC∞v
128 GeH+ Germaniun monohyrdide cation 1ΣC∞v
129 CH2 Methylene 3B1C2v
130 CH2 Methylene 3ΣGD∞h
131 CH2 Methylene 1A1C2v
132 CH2- methylene anion 2B1C2v
133 CH2+ methylene cation 2A1C2v
134 CH2+ methylene cation 2ΠD∞h
135 SiH2 silicon dihydride 1A1C2v
136 SiH2 silicon dihydride 3B1C2v
137 SiH2- silicon dihydride anion 2B1C2v
138 SiH2+ silicon dihydride cation 2A1C2v
139 GeH2 germylene 1A1C2v
140 GeH2- germylene anion 2B1C2v
141 CH3 Methyl radical 2A1D3h
142 CH3- methyl anion 1A1C3v
143 CH3+ methyl cation 1A1'D3h
144 SiH3 Silyl radical 2A1C3v
145 SiH3- Silyl anion 1A1C3v
146 SiH3+ Silyl cation 1A1'D3h
147 GeH3 Germyl radical 2A1C3v
148 GeH3+ germyl cation 1A1'D3h
149 CD4 methane-d4 1A1Td
150 CH2D2 methane-d2 1A1C2v
151 CH3D methane-d 1A1C3v
152 CH4 Methane 1A1Td
153 CH4- Methane anion 2A1Td
154 CH4- Methane anion 2A1C3v
155 CH4+ Methane cation 2B1C2v
156 CH4+ Methane cation 2T2Td
157 CH4+ Methane cation 2B2D2d
158 CHD3 methane-d3 1A1C3v
159 SiH2D2 silane-d2   
160 SiH4 Silane 1A1Td
161 GeH4 Germane 1A1Td
162 SiH5+ Silane, protonated   
163 N Nitrogen atom 4SKh
164 N- Nitrogen atom anion 3SKh
165 N+ Nitrogen atom cation 3PKh
166 P Phosphorus atom 4SKh
167 P- Phosphorus atom anion 3PKh
168 P+ Phosphorus atom cation 3PKh
169 V Vanadium atom 4FKh
170 V+ Vanadium atom cation 5DKh
171 As Arsenic atomic 4SKh
172 As- Arsenic anion 3PKh
173 As+ Arsenic cation 3PKh
174 NH Imidogen 3Σ-C∞v
175 NH Imidogen 1Σ+C∞v
176 NH- Imidogen anion 2ΠC∞v
177 NH+ imidogen cation 2ΠC∞v
178 PH phosphorus monohydride 3Σ-C∞v
179 PH phosphorus monohydride 1ΔC∞v
180 PH- phosphorus monohydride anion 2ΠC∞v
181 PH+ phosphorus monohydride cation 2ΠC∞v
182 AsH Arsenic monohydride 3ΣC∞v
183 AsH Arsenic monohydride 1ΣC∞v
184 AsH+ Arsenic monohydride cation 2ΠC∞v
185 ND2 Amidogen-d2 2B1C2v
186 NH2 Amino radical 2B1C2v
187 NH2- amino anion 1A1C2v
188 NH2+ Amino cation 3B1C2v
189 NH2+ Amino cation 1A1C2v
190 PH2 Phosphino radical 2B1C2v
191 PH2- Phosphino anion 1A1C2v
192 PH2+ Phosphino cation 1A1C2v
193 AsH2 Arsenic dihydride 2A1C2v
194 AsH2+ Arsenic dihydride cation 1A1C2v
195 ND3 Ammonia-d3 1A1C3v
196 NH3 Ammonia 1A1C3v
197 NH3- Ammonia anion 2A1C3v
198 NH3+ ammonia cation 2A2"D3h
199 PH3 Phosphine 1A1C3v
200 PH3+ Phosphine cation 2A1C3v
201 AsH3 Arsine 1A1C3v
202 AsH3+ Arsine cation 2A1C3v
203 AsH4+ Arsonium   
204 NH4 Ammonium radical   
205 NH4+ ammonium cation 1A1Td
206 PH4 Phosphoranyl radical   
207 PH4+ phosphonium cation   
208 O Oxygen atom 3SKh
209 O- Oxygen atom anion 2PKh
210 O+ Oxygen atom cation 4SKh
211 S Sulfur atom 3PKh
212 S Sulfur atom   
213 S- Sulfur atom anion 2PKh
214 S+ Sulfur atom cation 4SKh
215 Se Selenium atom 3PKh
216 Se- Selenium atom anion 2PKh
217 Se+ Selenium atom cation 4SKh
218 DO Hydroxyl-d 2ΠC∞v
219 OH Hydroxyl radical 2ΠC∞v
220 OH- hydroxide anion 1ΣC∞v
221 OH+ hydoxyl cation 3ΣC∞v
222 OH+ hydoxyl cation 1ΣC∞v
223 DS Mercapto-d 2ΠC∞v
224 HS Mercapto radical 2ΠC∞v
225 HS- mercapto anion 1ΣC∞v
226 HS+ sulfur monohydride cation 3ΣC∞v
227 CrH Chromium hydride 6ΣC∞v
228 CrH+ Chromium hydride cation 5ΣC∞v
229 HSe Selenium monohydride 2ΠC∞v
230 HSe- selenium monohydride anion 1ΣC∞v
231 HSe+ selenium monohydride cation 3ΣC∞v
232 HSe+ selenium monohydride cation 1ΣC∞v
233 D2O Deuterium oxide 1A1C2v
234 H2O Water 1A1C2v
235 H2O- water anion 2A1C2v
236 H2O- water anion 2A'Cs
237 H2O+ water cation 2B1C2v
238 HDO Water-d1 1A1C2v
239 D2S Hydrogen sulfide-d2 1A1C2v
240 H2S Hydrogen sulfide 1A1C2v
241 H2S- Hydrogen sulfide anion 2A'Cs
242 H2S+ Hydrogen sulfide cation 2B1C2v
243 H2Se Hydrogen selenide 1A1C2v
244 H2Se+ Hydrogen selenide cation 2B1C2v
245 H3O+ hydronium cation 1A1C3v
246 H3S+ Sulfonium cation 1A1C3v
247 H3Se+ Hydrogen Selenide, protonated 1A1C3v
248 F Fluorine atom 2PKh
249 F- Fluorine atom anion 1SKh
250 F+ Fluorine atom cation 3SKh
251 F+ Fluorine atom cation 1DKh
252 Cl Chlorine atom 2PKh
253 Cl- Chlorine atom anion 1SKh
254 Cl+ Chlorine atom cation 3PKh
255 Cl+ Chlorine atom cation 1DKh
256 Br Bromine atom 2PKh
257 Br- Bromine atom anion 1SKh
258 Br+ Bromine atom cation 3PKh
259 DF Hydrofluoric acid-d 1ΣC∞v
260 HF Hydrogen fluoride 1ΣC∞v
261 HF- hydrogen fluoride anion 2ΣC∞v
262 HF+ hydrogen fluoride cation 2ΠC∞v
263 DCl Hydrochloric acid-d 1ΣC∞v
264 HCl Hydrogen chloride 1ΣC∞v
265 HCl- hydrogen chloride anion 2ΣC∞v
266 HCl+ hydrogen chloride cation 2ΠC∞v
267 HBr hydrogen bromide 1ΣC∞v
268 HBr- hydrogen bromide anion 2ΣC∞v
269 HBr+ hydrogen bromide cation 2ΠC∞v
270 H2Cl+ dihydrogen monochloride cation 1A1C2v
271 H2Br+ protonated hydrogen bromide 2A1C2v
272 Ne Neon atom 1SKh
273 Ne Neon atom   
274 Ne- Neon atom anion 2SKh
275 Ne+ Neon atom cation 2PKh
276 Ar Argon atom 1SKh
277 Ar- Argon atom anion 2SKh
278 Ar+ Argon atom cation 2PKh
279 Kr Krypton atom 1SKh
280 Kr+ Krypton cation 2PKh
281 HeLi+ Helium Lithium cation   
282 NeH neon hydrogen 2ΣC∞v
283 NeH+ neon hydrogen cation 1ΣC∞v
284 ArH+ Argon hydride cation 1ΣC∞v
285 KrH+ Protonated Krypton 1ΣC∞v
286 H2Ar H2 Ar dimer 1ΣC∞v
287 Li2 Lithium diatomic 1ΣgD∞v
288 Li2- lithium diatomic anion 2ΣuD∞h
289 Li2+ lithium diatomic cation 2ΣgD∞h
290 NaLi lithium sodium 1ΣC∞v
291 NaLi- lithium sodium anion 2ΣC∞v
292 LiK Lithium Potassium 1ΣC∞v
293 Na2 Sodium diatomic 1ΣgD∞h
294 Na2- sodium diatomic anion 2ΣuD∞h
295 Na2+ sodium diatomic cation 2ΣgD∞h
296 NaK Sodium Potassium 1ΣC∞v
297 NaK+ Sodium Potassium diatomic cation 1
298 K2 Potassium diatomic 1ΣgD∞h
299 LiBe Lithium Beryllium 2ΣC∞v
300 LiMg Lithium magnesium 2ΣC∞v
301 NaBe Sodium Beryllium 2ΣC∞v
302 NaMg Sodium Magnesium 2ΣC∞v
303 Be2 Beryllium diatomic 1ΣgD∞h
304 Be2 Beryllium diatomic 3ΠgD∞h
305 Be2- Beryllium diatomic anion 2ΠuD∞h
306 Be2+ Beryllium diatomic cation 2ΣuD∞h
307 BeMg Beryllium Magnesium 1ΣC∞v
308 Mg2 Magnesium diatomic 1ΣgD∞h
309 Mg2- magnesium diatomic anion 2ΠUD∞h
310 Mg2+ magnesium diatomic cation 2ΣuD∞h
311 Ca2 Calcium diatomic 1ΣGD∞h
312 LiB Lithium boride 3ΠC∞v
313 LiAl Lithium Aluminum   
314 NaAl Sodium aluminum 1ΣC∞v
315 BeB Beryllium monoboride 2ΠC∞v
316 B2 Boron diatomic 3ΣgD∞h
317 B2 Boron diatomic 1ΣgD∞h
318 B2 Boron diatomic 5ΣuD∞h
319 B2- Boron diatomic anion 4ΣgD∞h
320 B2+ Boron diatomic cation 2ΠD∞h
321 BAl Boron Aluminum 3ΣC∞v
322 Al2 Aluminum diatomic 3ΣgD∞h
323 Al2 Aluminum diatomic 1ΣgD∞h
324 Al2- aluminum diatomic anion 4ΣgD∞h
325 Al2+ aluminum diatomic cation 2ΣgD∞h
326 BGa Boron Gallium 3ΣC∞v
327 AlGa Aluminum Gallium 3ΣC∞v
328 AlGa Aluminum Gallium 1ΣC∞v
329 Ga2 Gallium diatomic 3Piu 
330 HBBH Diborane(2) 3ΣGD∞h
331 LiBH4 Lithium borohydride 1A1C3v
332 B2H4 Diborane(4) D2d 1A1D2d
333 HBHHBH Diborane(4) C2V 1A1C2v
334 B2H6 Diborane 1AgD2h
335 B2H6+ Diborane cation   
336 Al2H6 dialane 1AGD2h
337 Ga2H6 digallane 1AGD2h
338 LiC Lithium Carbide 4ΣC∞v
339 BeC Beryllium Carbide 3Σ-C∞v
340 BeC Beryllium Carbide   
341 CaC Calcium monocarbide   
342 BC boron monocarbide 4Σ-C∞v
343 BC boron monocarbide 2ΠC∞v
344 BC- boron monocarbide anion 3ΠuC∞v
345 BC- boron monocarbide anion 1Σg+C∞v
346 BC+ boron monocarbide cation 3ΣC∞v
347 BC+ boron monocarbide cation 1ΣC∞v
348 AlC Aluminum carbide 4ΣC∞v
349 BSi Boron silicide 4ΣC∞v
350 BSi Boron silicide 2ΣC∞v
351 C2 Carbon diatomic 1Σg+D∞h
352 C2 Carbon diatomic 3ΠuD∞h
353 C2- carbon diatomic anion 2ΣgD∞h
354 C2+ carbon diatomic cation 4ΣgD∞h
355 C2+ carbon diatomic cation 2ΠD∞h
356 SiC silicon monocarbide 3ΣC∞v
357 SiC silicon monocarbide 1ΣC∞v
358 SiC- silicon monocarbide anion 2ΣgC∞v
359 SiC+ silicon monocarbide cation 2ΠC∞v
360 Si2 Silicon diatomic 3ΣgD∞h
361 Si2 Silicon diatomic 1ΣgD∞h
362 Si2- silcon diatomic anion 2ΣgD∞h
363 Si2+ silcon diatomic cation 2ΠD∞h
364 GeC Germanium monocarbide 1ΣC∞v
365 GeC Germanium monocarbide   
366 SiGe Silicon Germanium   
367 Ge2 Germanium diatomic 3ΣgD∞h
368 Ge2 Germanium diatomic 1ΣGD∞h
369 C2H Ethynyl radical 2ΣC∞v
370 C2H- Ethynyl anion 1ΣC∞v
371 C2H+ Ethynyl cation 3ΠC∞v
372 C2H+ Ethynyl cation 1ΣC∞v
373 ZnCH2 Zinc methylene 3B1C2v
374 ZnCH2 Zinc methylene 1A1C2v
375 ZnCH2 Zinc methylene 1A'Cs
376 C2H2 Acetylene 1ΣgD∞h
377 C2H2+ acetylene cation 2ΠuD∞h
378 C2H2+ acetylene cation   
379 CCH2 vinylidene 1A1C2v
380 CCH2 vinylidene 3B2C2v
381 H2CC- vinylidene anion   
382 HCCH- acetylene anion   
383 HCCH- acetylene anion   
384 Si2H2 disilyne   
385 Si2H2 disilyne   
386 Si2H2 disilyne   
387 Si2H2 disilyne   
388 CH3Li methyl lithium 1A1C3v
389 ZnCH3 Zinc monomethyl 2A1C3v
390 CH2BH methyleneborane 1A1C2v
391 C2H3 vinyl 2A'Cs
392 C2H3- vinyl anion 1A'Cs
393 C2H3+ vinyl cation 1A1C2V bridging H
394 C2H3+ vinyl cation 1A1C2V HCCH2
395 C2H4 Ethylene 1AgD2h
396 C2H4- Ethylene anion 2B2gD2h
397 C2H4- Ethylene anion 2AgC2h
398 C2H4+ Ethylene cation 2B3uD2h
399 C2H4+ Ethylene cation 2B3D2
400 CH3CH methylmethylene 3A"Cs
401 CH2SiH2 silaethylene 1A1C2v
402 Si2H4 Disilene   
403 Si2H4 Disilene   
404 Si2H4 Disilene   
405 CH3BH2 methylborane 1A'Cs
406 C2H5 Ethyl radical 2A'Cs
407 C2H5- Ethyl anion 1A'Cs
408 C2H5+ Ethyl cation 1A1C2v
409 C2H6 Ethane 1A1gD3d
410 C2H6 Ethane 1A1'D3h
411 C2H6+ ethane cation 2BgC2h
412 C2H6+ ethane cation 2AgCi
413 CH3SiH3 methyl silane 1A1C3
414 Si2H6 disilane 1EuD3d
415 GeH3CH3 methyl germane 1A1C3v
416 C2H7+ Ethane, protonated 1AC2
417 LiN Lithium Nitride 3ΣC∞v
418 LiN Lithium Nitride 1ΣC∞v
419 LiP Lithium monophosphide   
420 LiP Lithium monophosphide   
421 BeN Beryllium mononitride 4ΣC∞v
422 BeN Beryllium mononitride 2ΠC∞v
423 BeN- Beryllium mononitride anion 1ΣC∞v
424 BeN+ Beryllium mononitride cation 3ΣC∞v
425 BeN+ Beryllium mononitride cation 1ΣC∞v
426 MgN Magnesium Nitride   
427 MgN Magnesium Nitride   
428 BN- boron nitride anion 2ΣC∞v
429 AlN- aluminum mononitride anion 2ΣC∞v
430 AlN+ aluminum mononitride cation 2ΠC∞v
431 BP Boron monophosphide 3ΠC∞v
432 BP Boron monophosphide 1ΣC∞v
433 AlP Aluminum monophosphide 3ΣC∞v
434 AlP Aluminum monophosphide 3ΠC∞v
435 AlP Aluminum monophosphide 1ΣC∞v
436 GaN Gallium mononitride 3ΠC∞v
437 GaN Gallium mononitride 1ΣC∞v
438 GaP Gallium monophosphide 3ΣC∞v
439 GaP Gallium monophosphide 1ΣC∞v
440 GaAs Gallium arsenide 3Π 
441 GaAs Gallium arsenide 1Σ 
442 BN boron nitride 3ΠC∞v
443 BN boron nitride 1ΣC∞v
444 BN+ boron nitride cation 2ΠC∞v
445 AlN Aluminum nitride 3ΠiC∞v
446 AlN Aluminum nitride 1ΣC∞v
447 CN Cyano radical 2ΣC∞v
448 CN- cyanide anion 1ΣC∞v
449 CN+ Cyano cation 1ΣC∞v
450 CP Carbon monophosphide 2ΣC∞v
451 CP- carbon monophosphide anion 1ΣC∞v
452 CP+ carbon monophosphide cation 3ΣC∞v
453 CP+ carbon monophosphide cation 1ΣC∞v
454 SiN Silicon nitride 2ΣC∞v
455 SiN- silicon mononitride anion 1ΣC∞v
456 SiN+ silicon mononitride cation 3ΠC∞v
457 SiP Silicon monophosphide 2ΠC∞v
458 SiP- Silicon monophosphide anion 1ΣC∞v
459 SiP+ Silicon monophosphide cation 3ΣC∞v
460 SiP+ Silicon monophosphide cation 1ΣC∞v
461 N2 Nitrogen diatomic 1ΣgD∞h
462 N2 Nitrogen diatomic   
463 N2- nitrogen diatomic anion 2ΠgD∞h
464 N2+ diatomic nitrogen cation 2ΣgD∞h
465 PN Phosphorus mononitride 1ΣC∞v
466 PN- phosphorus nitride anion 2ΠC∞v
467 PN+ phosphorus nitride cation 2ΠC∞v
468 P2 Phosphorus diatomic 1ΣgD∞h
469 P2- phosphorus diatomic anion 2ΠgD∞h
470 P2+ phosphorus diatomic cation 2ΠUD∞h
471 AsN Arsenic mononitride 1ΣC∞v
472 AsP Arsenic monophosphide 1ΣC∞v
473 As2 Arsenic diatomic 1ΣgD∞h
474 HNB hydrogen nitrogen boron 2ΣC∞v
475 HNC hydrogen isocyanide 1ΣC∞v
476 HCN Hydrogen cyanide 1ΣC∞v
477 HCN- Hydrogen cyanide anion 2A'Cs
478 HCN+ hydrogen cyanide cation 2ΠC∞v
479 HNC+ hydrogen isocyanide cation   
480 HCP Phosphaethyne 1ΣC∞v
481 HCP+ Phosphaethyne cation   
482 NNH Dinitrogen monohydride 2A'Cs
483 NNH+ Dinitrogen monohydride cation 1ΣC∞v
484 HPO Hydrogen phosphorus oxide 1A'Cs
485 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
486 LiNH2 lithium amide   
487 HBNH Boranimine 1ΣC∞v
488 CNH2 Aminomethylidyne radical 2B2C2v
489 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
490 H2CN Dihydrogen cyanide radical 2B2C2v
491 H2CN+ hydrocyanonium cation 1A1C2v
492 HCNH methyleneazane 2A'CS cis
493 HCNH methyleneazane 2A'CS trans
494 HCNH+ N-protonated HCN 1ΣC∞v
495 H2NN Isodiazene   
496 N2H2 (E)-diazene 1AgC2h
497 N2H2 (Z)-Diazene 1A1C2v
498 N2H2+ trans-diazene cation 2AGC2h
499 CH2NH Methanimine 1A'Cs
500 CH2NH+ Methanimine cation   
501 CHNH2 aminomethylene   
502 CHNH2+ Aminocarbene cation   
503 CH2PH Phosphaethene 1A'Cs
504 BH2NH2 Boranamine   
505 CH2NH2+ methyleneamine cation 1A1C2v
506 N2H4 Hydrazine 1AC2
507 N2H4+ hydrazine cation 2AGC2h
508 P2H4 Diphosphine 1AC2
509 CH3NH2 methyl amine 1A'Cs
510 CH3NH2+ methyl amine cation 2A'Cs
511 CH3PH2 Methyl phosphine 1A'Cs
512 SiH3NH2 Silane, amino   
513 N2H5+ protonated hydrazine 1A'Cs
514 BH3PH3 borane phosphine   
515 BH3NH3 borane ammonia 1A1C3v
516 CH3NH3 methyl ammonium radical 2A1C3v
517 CH3NH3+ protonated methylamine 1A1C3v
518 CH3PH3+ methyl phosphine, protonated 1A1C3v
519 NH3NH3 Ammonia Dimer 1AgC2h
520 NH3NH3 Ammonia Dimer 1A'Cs
521 N2H7+ ammonia ammonium dimer   
522 LiO lithium oxide 2ΣC∞v
523 LiO- lithium oxide anion 1ΣC∞v
524 LiO+ lithium oxide cation 3ΣC∞v
525 LiO+ lithium oxide cation 1ΣC∞v
526 LiS Lithium monosulfide 2ΠC∞v
527 LiS+ Lithium sulfide cation 3ΣC∞v
528 NaO sodium monoxide 2ΣC∞v
529 NaO- sodium oxide anion 1ΣC∞v
530 KO Potassium monoxide 2ΣC∞v
531 KO+ Potassium monoxide cation 3ΣC∞v
532 NaS Sodium sulfide 2ΠC∞v
533 CuO Copper Monoxide 2ΠC∞v
534 LiSe Lithium monoselenide   
535 BeO beryllium oxide 1ΣC∞v
536 BeO- Beryllium monoxide anion 2ΣC∞v
537 BeO+ Beryllium monoxide cation 2ΠC∞v
538 BeS beryllium sulfide 1ΣC∞v
539 MgO magnesium oxide 1Σ+C∞v
540 MgO- magnesium oxide anion 2ΣC∞v
541 MgO+ magnesium oxide cation 2ΠC∞v
542 CaO Calcium monoxide 1ΣC∞v
543 MgS magnesium sulfide 1ΣC∞v
544 MgS- magnesium sulfide anion 2ΣC∞v
545 MgS+ magnesium sulfide cation 2ΠC∞v
546 CaS Calcium sulfide 1ΣC∞v
547 ZnO zinc monoxide 1ΣC∞v
548 ZnS Zinc sulfide 1Σ+C∞v
549 BeS- Beryllium monosulfide anion 2ΣC∞v
550 BeS+ Beryllium monosulfide cation 2ΠC∞v
551 BO boron monoxide 2ΣC∞v
552 BO- boron monoxide anion 1ΣC∞v
553 AlO Aluminum monoxide 2ΣC∞v
554 AlO- Aluminum monoxide anion 1ΣC∞v
555 AlO+ aluminum monoxide cation 1ΣC∞v
556 BS boron sulfide 2ΣC∞v
557 BS- boron monosulfide anion 1ΣC∞v
558 BS+ boron monosulfide cation 1ΣC∞v
559 AlS Aluminum sulfide 2ΣC∞v
560 AlS- aluminum monosulfide anion 1ΣC∞v
561 AlS+ aluminum monosulfide cation 1ΣC∞v
562 ScO Scandium monoxide 2ΣC∞v
563 GaO Gallium monoxide 2ΣC∞v
564 GaS Gallium monosulfide   
565 BO+ boron monoxide cation 1ΣC∞v
566 CO Carbon monoxide 1ΣC∞v
567 CO Carbon monoxide 3ΠC∞v
568 CO- carbon monoxide anion 2ΠC∞v
569 CO+ carbon monoxide cation 2ΣC∞v
570 CS carbon monosulfide 1ΣC∞v
571 CS- carbon monosulfide anion 2ΠC∞v
572 CS+ carbon monosulfide cation 2ΣC∞v
573 SiO Silicon monoxide 1ΣC∞v
574 SiO- silicon monoxide anion 2ΠC∞v
575 SiO+ silicon monoxide cation 2ΣC∞v
576 SiS silicon monosulfide 1ΣC∞v
577 SiS- silicon monosulfide anion 2ΠC∞v
578 SiS+ silicon monosulfide cation 2ΣC∞v
579 TiO Titanium monoxide 3ΔC∞v
580 CSe Carbon monoselenide 1ΣC∞v
581 CSe- Carbon monoselenide anion 2ΠC∞v
582 CSe+ Carbon monoselenide cation 2ΣC∞v
583 GeO Germanium monoxide 1ΣC∞v
584 GeO+ Germanium monoxide cation 2ΣC∞v
585 GeS Germanium monosulfide 1ΣC∞v
586 SiSe Silicon Monoselenide   
587 SiSe+ Silicon Monoselenide cation   
588 GeSe Germanium monoselenide   
589 NO Nitric oxide 2ΠC∞v
590 NO- nitric oxide anion 3ΣC∞v
591 NO- nitric oxide anion 1ΔC∞v
592 NO+ nitric oxide cation 1ΣC∞v
593 NS Mononitrogen monosulfide 2ΠC∞v
594 NS- nitrogen sulfide anion 3ΣC∞v
595 NS- nitrogen sulfide anion 1ΣC∞v
596 NS+ nitrogen sulfide cation 1ΣC∞v
597 PO Phosphorus monoxide 2ΠC∞v
598 PO- phosphorus monoxide anion 3ΣC∞v
599 PO+ phosphorus monoxide cation 1ΣC∞v
600 PS phosphorus sulfide 2ΣC∞v
601 PS- phosphorus monosulfide anion 3ΣC∞v
602 PS- phosphorus monosulfide anion 1ΣC∞v
603 PS+ phosphorus monosulfide cation 1ΣC∞v
604 VO Vanadium monoxide 4Σ- 
605 AsO Arsenic monoxide 2ΠC∞v
606 NSe Nitrogen monoselenide 2ΠC∞v
607 AsS Arsenic monosulfide 2ΠC∞v
608 PSe Phosphorus monoselenide 2ΠC∞v
609 AsSe Arsenic monoselenide 2ΠC∞v
610 O2 Oxygen diatomic 3ΣgD∞h
611 O2 Oxygen diatomic 1ΔgD∞h
612 O2- oxygen diatomic anion 2ΠD∞h
613 O2-- dioxygen dianion   
614 O2+ diatomic oxygen cation 2ΠgD∞h
615 SO Sulfur monoxide 3ΣC∞v
616 SO Sulfur monoxide 1ΣC∞v
617 SO- sulfur monoxide anion 2ΠC∞v
618 SO+ sulfur monoxide cation 2ΠC∞v
619 S2 Sulfur diatomic 3ΣgD∞h
620 S2 Sulfur diatomic 1ΣD∞h
621 S2- sulfur diatomic anion 2ΠD∞h
622 S2+ sulfur diatomic cation 2ΠD∞h
623 SeO Selenium monoxide 3ΣC∞v
624 SeO Selenium monoxide 1?C∞v
625 SeO- selenium monoxide anion 2ΠC∞v
626 SeO+ selenium monoxide cation 2ΠC∞v
627 SeS Selenium monosulfide 3ΣC∞v
628 SeS- selenium monosulfide anion 2ΠC∞v
629 SeS+ selenium monosulfide cation 2ΠC∞v
630 Se2 Selenium diatomic 3ΣgD∞h
631 Se2 Selenium diatomic 1Σg+D∞h
632 Se2- selenium diatomic anion 2ΠD∞h
633 Se2+ selenium diatomic cation 2ΠgD∞h
634 LiOH lithium hydroxide 1ΣC∞v
635 NaOH sodium hydroxide 1ΣC∞v
636 KOH Potassium hydroxide 1ΣC∞v
637 BeOH beryllium monohydroxide 2A'Cs
638 BeOH beryllium monohydroxide 2ΣC∞v
639 MgOH magnesium hydroxide 2A'Cs
640 HBO Boron hydride oxide 1ΣC∞v
641 HBS hydrogen boron sulfide 1ΣC∞v
642 COH Hydroxymethylidyne   
643 COH+ Carbon Monoxide, protonated 1ΣC∞v
644 HCO Formyl radical 2A'Cs
645 HCO- formyl anion 1A'Cs
646 HCO+ Formyl cation 1ΣC∞v
647 HCS Thioformyl radical 2A'Cs
648 HCS- Thioformyl anion 1A'Cs
649 HCS+ Thioformyl cation 1ΣC∞v
650 HNO Nitrosyl hydride 1A'Cs
651 HNO- Nitrosyl hydride anion 2A"Cs
652 HNO+ Nitrosyl hydride cation 2A'Cs
653 NOH Hydroxyimidogen 3A"Cs
654 NOH+ O-protonated nitric oxide 2A'Cs
655 HNS Sulfur imide 1A'Cs
656 HNS- Sulfur imide anion 2ACs
657 HO2 Hydroperoxy radical 2A"Cs
658 HO2- Hydroperoxy anion 1A'Cs
659 HO2+ Hydroperoxy cation 3A"Cs
660 HO2+ Hydroperoxy cation 1A'Cs
661 HSO+ Sulfur Monoxide, S-protonated   
662 SOH Sulfur Hydroxide   
663 SOH+ Sulfur Monoxide, protonated   
664 HS2 Thiosulfeno radical 2A"Cs
665 H2CO Formaldehyde 1A1C2v
666 H2CO- formaldehyde anion 2A'Cs
667 H2CO- formaldehyde anion   
668 H2CO+ formaldehyde cation 2B2C2v
669 HOCH hydroxycarbene 1A'CS trans
670 HOCH hydroxycarbene 1A'CS cis
671 H2CS Thioformaldehyde 1A1C2v
672 H2CS- thioformaldehyde anion   
673 H2CS- thioformaldehyde anion   
674 H2CS+ thioformaldehyde cation 2B2C2v
675 H2CSe Selenoformaldehyde   
676 H2NO nitroxide 2B1C2v
677 H2NO nitroxide 2A'Cs
678 H2O2 Hydrogen peroxide 1AC2
679 H2O2 Hydrogen peroxide 1AgC2h
680 H2O2+ Hydrogen peroxide cation 2BgC2h
681 H2O2+ Hydrogen peroxide cation 2A1C2v
682 H2OO water oxide   
683 HOSH hydrogen thioperoxide   
684 H2S2 Disulfane 1AC2
685 H2S2+ hydrogen disulfide cation 2BgC2h
686 H2Se2 hydrogen diselenide   
687 CH2OH Hydroxymethyl radical 2AC1
688 CH2OH+ hydroxymethyl cation 1A'Cs
689 CH3O Methoxy radical 2A'C1
690 CH3O- methoxy anion 1A1C3v
691 CH3O+ Methoxy cation 3A1C3v
692 CH3S thiomethoxy 2A'C3v
693 H2CSH+ Thioformaldehyde, protonated 1A'Cs
694 NH2OH hydroxylamine 1A'Cs
695 NH2OH+ Hydroxylamine cation   
696 NH3O Ammonia Oxide 1A1C3v
697 H2POH Phosphinous acid 1A1'CS trans
698 H2POH Phosphinous acid 1A1'CS cis
699 H3PO Phosphine oxide 1A1C3v
700 NH2SH Thiohydroxylamine   
701 NH2SH Thiohydroxylamine   
702 NH3S sulfidoazane   
703 H3O2+ hydrogen peroxide, protonated 1A'Cs
704 CH3OH Methyl alcohol 1A'Cs
705 CH3OH- Methyl alcohol anion 2A'Cs
706 CH3OH- Methyl alcohol anion 2A'CS eclipsed
707 CH3OH+ Methyl alcohol cation 2A"Cs
708 CH3OH+ Methyl alcohol cation 2AC1
709 CH3SH Methanethiol 1A'Cs
710 CH3SH+ Methanethiol cation 2A"Cs
711 SiH3OH silanol   
712 CH3SeH Methane selenol 1A'Cs
713 NH2OH2+ protonated hydroxylamine   
714 NH3OH+ N-protonated hydroxylamine   
715 H2OH2O water dimer 1A'Cs
716 CH3OH2+ Methanol, protonated 1A'Cs
717 CH3SH2+ protonated methylsulfide 1A'Cs
718 H2ONH3 Water Ammonia Dimer 1A'C1
719 H5O2+ Dihydroxonium ion 1AC2
720 LiF lithium fluoride 1ΣC∞v
721 LiCl lithium chloride 1ΣC∞v
722 LiCl- lithium chloride anion 2ΣC∞v
723 NaF sodium fluoride 1ΣC∞v
724 NaF- sodium fluoride anion 2ΣC∞v
725 NaF+ sodium fluoride cation 2ΣC∞v
726 NaCl Sodium Chloride 1ΣC∞v
727 NaCl- sodium chloride anion 2ΣC∞v
728 NaCl+ sodium chloride cation 2ΠC∞v
729 CuF Copper monofluoride 1ΣC∞v
730 LiBr Lithium Bromide 1ΣC∞v
731 LiBr- lithium bromide anion 2ΣC∞v
732 LiBr+ lithium bromide cation 2ΠC∞v
733 CuCl Copper monochloride 1ΣC∞v
734 NaBr Sodium Bromide 1ΣC∞v
735 NaBr- sodium bromide anion 2ΣC∞v
736 LiF- lithium fluoride anion 2ΣC∞v
737 LiF+ lithium fluoride cation 2ΠC∞v
738 BeF Beryllium monofluoride 2ΣC∞v
739 BeF- Beryllium monofluoride anion 1ΣC∞v
740 BeF+ Beryllium monofluoride cation 1ΣC∞v
741 BeCl beryllium monochloride 2ΣC∞v
742 MgF Magnesium monofluoride 2ΣC∞v
743 MgF- magnesium fluoride anion 1ΣC∞v
744 MgF+ magnesium fluoride cation 1ΣC∞v
745 CaF Calcium monofluoride 2ΣC∞v
746 MgCl magnesium monochloride 2ΣC∞v
747 MgCl- magnesium monochloride anion 1ΣC∞v
748 MgCl+ magnesium monochloride cation 1ΣC∞v
749 CaCl calcium monochloride 2ΣC∞v
750 TiCl Titanium Monochloride 4ΣC∞v
751 ZnF Zinc monofluoride 2ΣC∞v
752 ZnCl Zinc monochloride 2ΣC∞v
753 CaBr Calcium monobromide   
754 BeCl- beryllium monochloride anion 1ΣC∞v
755 BeCl+ beryllium monochloride cation 1ΣC∞v
756 BF Boron monofluoride 1ΣC∞v
757 BF- Boron monofluoride anion 2ΠC∞v
758 BF+ Boron monofluoride cation 2ΣC∞v
759 AlF Aluminum monofluoride 1Σ+C∞v
760 AlF- Aluminum monofluoride anion 2ΠC∞v
761 AlF+ Aluminum monofluoride cation 2ΣC∞v
762 BCl boron monochloride 1ΣC∞v
763 BCl- boron monochloride anion 2ΠC∞v
764 BCl+ boron monochloride cation 2ΣC∞v
765 AlCl Aluminum monochloride 1ΣC∞v
766 AlCl- aluminum monochloride anion 2ΠC∞v
767 AlCl+ aluminum monochloride cation 2ΣC∞v
768 ScF Scandium monofluoride 1ΣC∞v
769 BBr Boron monobromide 1ΣC∞v
770 GaF Gallium monofluoride 1ΣC∞v
771 GaF+ Gallium monofluoride cation 2ΣC∞v
772 AlBr Aluminum monobromide   
773 GaCl Gallium monochloride 1ΣGC∞v
774 GaCl+ Gallium monochloride cation 2ΣC∞v
775 GaBr Gallium monobromide   
776 CF Fluoromethylidyne 2ΠC∞v
777 CF- carbon monofluoride anion 3ΣC∞v
778 CF- carbon monofluoride anion 1ΣC∞v
779 CF+ carbon monofluoride cation 1ΣC∞v
780 CCl carbon monochloride 2ΠC∞v
781 CCl- carbon monochloride anion 3ΣC∞v
782 CCl+ carbon monochloride cation 1ΣC∞v
783 SiF silicon monofluoride 2ΠC∞v
784 SiF- silicon monofluoride anion 3ΣC∞v
785 SiF+ silicon monofluoride cation 1ΣC∞v
786 SiCl Clorosilylidyne 2ΠC∞v
787 SiCl- silicon monochloride anion 3ΣC∞v
788 SiCl+ silicon monochloride cation 1ΣC∞v
789 CBr Carbon monobromide 2ΠC∞v
790 GeF Germanium monofluoride 2ΠC∞v
791 GeF+ Germanium monofluoride cation 1ΣC∞v
792 GeCl Germanium monochloride 2ΠC∞v
793 GeCl+ Germanium monochloride cation   
794 SiBr Silicon monobromide 2ΠC∞v
795 SiBr+ Silicon monobromide cation   
796 NF nitrogen fluoride 3ΣC∞v
797 NF nitrogen fluoride 1ΣC∞v
798 NF- nitrogen monofluorine anion 2ΠC∞v
799 NF+ nitrogen monofluoirde cation 2ΠC∞v
800 NCl nitrogen monochloride 3ΣC∞v
801 NCl nitrogen monochloride 1ΣC∞v
802 NCl- nitrogen monochloride anion 2ΠC∞v
803 NCl+ nitrogen monochloride cation 2ΠC∞v
804 PF phosphorus monofluoride 3ΣC∞v
805 PF phosphorus monofluoride 1ΔC∞v
806 PF- phosphorus monofluoride anion 2ΠC∞v
807 PF+ phosphorus monofluoride cation 2ΠC∞v
808 PCl phosphorus chloride 3ΣC∞v
809 PCl phosphorus chloride 1ΣC∞v
810 PCl- phosphorus monochloride anion 2ΠC∞v
811 PCl+ phosphorus monochloride cation 2ΠC∞v
812 AsF Arsenic monofluoride 3ΣC∞v
813 AsF Arsenic monofluoride 1ΔC∞v
814 NBr nitrogen monobromide 3Σ-C∞v
815 AsCl Arsenic monochloride 3ΣC∞v
816 PBr Phosphorus monobromide   
817 FO Oxygen monofluoride 2ΠC∞v
818 FO- flourine oxide anion 1ΣC∞v
819 FO+ fluorine monoxide cation 3ΣC∞v
820 ClO Monochlorine monoxide 2ΠC∞v
821 ClO- chlorine monoxide anion 1ΣC∞v
822 ClO+ chlorine monoxide cation 3ΣC∞v
823 ClO+ chlorine monoxide cation 1ΣC∞v
824 SF Monosulfur monofluoride 2ΠC∞v
825 SF- sulfur monofluoride anion 1ΣC∞v
826 SF+ sulfur monofluoride cation 3ΣC∞v
827 SF+ sulfur monofluoride cation 1ΣC∞v
828 SCl sulfur monochloride 2ΠC∞v
829 SCl- sulfur monochloride anion 1ΣC∞v
830 SCl+ sulfur monochloride cation 3ΣgC∞v
831 SCl+ sulfur monochloride cation 1ΣC∞v
832 BrO Bromine monoxide 2ΠC∞v
833 BrO- Bromine monoxide anion 1ΣC∞v
834 BrO+ Bromine monoxide cation   
835 SeF Selenium monofluoride 2ΠC∞v
836 SBr Sulfur monobromide radical   
837 SBr+ Sulfur monobromide cation   
838 SeCl Selenium monochloride 2ΠC∞v
839 SeBr Selenium monobromide   
840 BrCl Bromine monochloride 1ΣC∞v
841 F2 Fluorine diatomic 1ΣgD∞h
842 F2- flourine diatomic anion 2ΣuD∞h
843 F2+ flourine diatomic cation 2ΠgD∞h
844 ClF Chlorine monofluoride 1Σ+C∞v
845 ClF- clorine monofluoride anion 2ΣC∞v
846 ClF+ clorine monofluoride cation 2ΠC∞v
847 Cl2 Chlorine diatomic 1ΣgD∞h
848 Cl2- chlorine diatomic anion 2ΣuD∞h
849 Cl2+ chlorine diatomic cation 2ΠgD∞h
850 BrF Bromine monofluoride 1ΣC∞v
851 BrF- bromine fluoride anion 2ΣC∞v
852 BrF+ bromine fluoride cation 2ΠC∞v
853 BrCl- bromine chloride anion 2ΣC∞v
854 BrCl+ bromine chloride cation 2ΠC∞v
855 Br2 Bromine diatomic 1ΣgD∞h
856 Br2- bromine diatomic anion 2ΣuD∞h
857 Br2+ bromine diatomic cation 2ΠgD∞h
858 HCF Fluoromethylene 1A'Cs
859 HCF Fluoromethylene 3A"Cs
860 HCCl Chloromethylene 1A'Cs
861 HCCl Chloromethylene 3A"Cs
862 HSiF fluorosilylene   
863 HSiCl Chlorosilylene   
864 HSiBr monobromosilylene   
865 CHBr bromomethylene 1A'Cs
866 CHBr bromomethylene 3A"Cs
867 HOF Hypofluorous acid 1A'Cs
868 DOCl Hypochlorous acid-d 1A'Cs
869 HOCl hypochlorous acid 1A'Cs
870 HOCl+ hypochlorous acid cation   
871 HOBr Hypobromous acid 1A'Cs
872 HOBr+ Hypobromous acid cation 2A"Cs
873 F2H+ Fluorine, protonated 1A'Cs
874 FHF- Hydrogen difluoride anion 1ΣgD∞h
875 ClFH+ Chlorine fluoride, F-protonated   
876 FClH+ Chlorine fluoride, Cl-protonated   
877 Cl2H+ Chlorine, protonated 1A'Cs
878 CH2Br bromomethyl radical 2A'Cs
879 CH2Br bromomethyl radical   
880 CH2F fluoromethyl radical 2ACs
881 CH2F+ fluoromethyl cation   
882 CH2Cl+ chloromethyl cation   
883 CH2Cl chloromethyl radical 2A'Cs
884 CH2Cl chloromethyl radical 2B1C2v
885 NH2F monofluoroamine 1A'Cs
886 NH2Cl chloramine 1A'Cs
887 CH3F+ methyl fluoride cation   
888 CD3F methylfluoride-d3 1A1C3v
889 CH3F Methyl fluoride 1A1C3v
890 CD3Cl methyl chloride d3 1A1C3v
891 CH3Cl Methyl chloride 1A1C3v
892 CH3Cl+ Methyl chloride cation   
893 SiH3F monofluorosilane 1A1C3v
894 SiH3Cl chlorosilane 1A1C1
895 CH3Br methyl bromide 1A1C3v
896 GeH3F monofluorogermane   
897 GeH3Cl monochlorogermane   
898 SiH3Br bromosilane 1A1C3v
899 NH3Cl+ protonated monochloroammonia   
900 CH3ClH+ methyl chloride, protonated   
901 NH4Cl Ammonium chloride   
902 LiNe+ Lithium Neon cation   
903 Ne2 Neon diatomic 1ΣgD∞h
904 Ne2+ Neon diatomic cation 2ΣuD∞h
905 Ar2 Argon diatomic 1SgD∞h
906 Ar2+ Argon diatomic cation 2ΣuD∞h
907 Li3 Lithium trimer 2B2C2v
908 Li3+ Lithium trimer cation 1A1'D3h
909 C3 carbon trimer 1ΣgD∞h
910 C3 carbon trimer 1A1C2v
911 C3+ carbon trimer cation 2ΣuD∞h
912 SiC2 Silicon dicarbide   
913 C3H3 cyclopropenyl radical 2A'Cs
914 C3H3 Propargyl radical 2B1Cs
915 C3H3- Propargyl anion 1A'Cs
916 C3H3+ cyclopropenyl cation 1A1D3h
917 C3H3+ Propargyl cation 1A1C2v
918 C3H4 cyclopropene 1A1C2v
919 CH2CCH2 allene 1A1D2d
920 CH3CCH propyne 1A'C3v
921 C3H5 Allyl radical 2A2C2v
922 C3H5+ Allyl cation 1A1C2v
923 CH3CHCH 1-propenyl radical 2A'Cs
924 Zn(CH3)2 dimethyl zinc 1A1'D3h
925 C3H6 Cyclopropane 1A1'D3h
926 CH2CHCH3 Propene 1A'Cs
927 C3H7 n-Propyl radical 2A"C1
928 C3H7+ cyclopropane, protonated   
929 CH3CHCH3 Isopropyl radical 2AC2
930 CH3CHCH3+ Isopropyl cation 1AC2
931 C3H8 Propane 1A1C2v
932 SiH2(CH3)2 dimethylsilane 1A1C2v
933 Si3H8 trisilane   
934 LiCN lithium cyanide 1ΣC*V LiCN
935 LiCN lithium cyanide 1A'Cs
936 LiCN lithium cyanide 1ΣC*V LiNC
937 NaCN Sodium Cyanide 1ΣC∞v
938 NaCN Sodium Cyanide 1ACs
939 NaCN Sodium Cyanide 1ΣC∞v
940 KCN Potassium cyanide 1ΣC∞v
941 KCN Potassium cyanide 1ΣC∞v
942 KCN Potassium cyanide 1A'Cs
943 ZnCN Zinc monocyanide 2ΣC∞v
944 ZnNC Zinc isocyanide 2ΣC∞v
945 AlCN Aluminum monocyanide   
946 AlNC Aluminum isocyanide   
947 CN2 3H-Diazirin-3-ylidene 1A1C2v
948 CNN Diazocarbene   
949 NCN Cyanoimidogen 3ΣgD∞h
950 NCN Cyanoimidogen 1ΣgD∞h
951 N3 azide radical 2ΠgD∞h
952 N3+ azide cation 3ΣgD∞h
953 N3+ azide cation 3ΣC∞v
954 HCCN cyanomethylene 3A"Cs
955 HCCN cyanomethylene 3ΣC∞v
956 HCCN cyanomethylene   
957 HN3 hydrogen azide 1A'Cs
958 HN3+ Hydrazoic acid cation   
959 HNCNH diiminomethane 1AC2
960 CH2N2 diazirine 1A1C2v
961 CH2NN diazomethane 1A1C2v
962 NH2CN cyanamide 1A1C2v
963 HNNNH+ 1,2-Triazadienium   
964 NH2NN+ hydrazoic acid, protonated   
965 CH3CN Acetonitrile 1A1C3v
966 CH3CN- acetonitrile anion 2EC3v
967 CH3CN- acetonitrile anion 2A'Cs
968 CH3CN+ Acetonitrile cation 2EC3v
969 CH3CN+ Acetonitrile cation 2A"Cs
970 CH3NC methyl isocyanide 1A1C3v
971 CHNCH2 2H-Azirine   
972 CHNHCH 1H-Azirine   
973 H2CCNH Ethenimine   
974 H2CNCH methyleneaminomethylene   
975 HCCNH2 Ethynamine   
976 HCNCH2+ 2H-Azirine cation   
977 HNCNH2+ diiminomethane, protonated 1A'Cs
978 NCNH3+ Cyanamide, protonated 1A1C3v
979 NH2CNH+ cyanamide, cn protonated   
980 NH3CN+ cyanamide, amine protonated   
981 CH2CHNH vinylazine 2A"CS cis
982 CH2CHNH vinylazine 2A"CS trans
983 CH3CHN methylmethaniminyl radical 2A'Cs
984 NHCHNH2 aminomethanimine 1AC1
985 C2H5N Aziridine 1A'C1
986 CH2CHNH2 aminoethene 1AC1
987 CH2NCH3 N-methylmethanimine 1A'Cs
988 CH3CHNH ethanimine 1A'CS NH up
989 CH3CHNH ethanimine 1A'CS NH down
990 C2H5NH+ Protonated Aziridine 1A1C2v
991 C2H6N+ aziridine, protonated 1A1C2v
992 NH2CH2NH2 diaminomethane 1A1C2v
993 CH3CH2NH2 Ethylamine 1A'Cs
994 CH3CH2NH2 Ethylamine   
995 CH3NHCH3 Dimethylamine 1A'Cs
996 CH3PHCH3 dimethylphosphine 1A'Cs
997 (CH3)2NH2+ dimethylammonium cation 1A1C2v
998 CH3CH2NH3+ ethylamine, protonated 1A'Cs
999 Li2O dilithium oxide 1ΣgD∞h
1000 Li2O+ dilithium oxide cation 2ΠD∞h
1001 Li2S dilithium sulfide 1ΣGD∞h
1002 Li2S dilithium sulfide 1A1C2v
1003 Na2O disodium monoxide 1ΣgLinear
1004 Na2O disodium monoxide 1A1C2v
1005 Na2S Sodium sulfide   
1006 Na2S Sodium sulfide   
1007 LiO2 Lithium dioxide   
1008 NaO2 Sodium superoxide   
1009 CCO Dicarbon monoxide 3ΣC∞v
1010 CCO Dicarbon monoxide 1ΠC∞v
1011 CNO- fulminate 1ΣC∞v
1012 NCO isocyanato radical 2ΠC∞v
1013 NCO- cyanate 1ΣC∞v
1014 SCN thiocyanato radical 2ΠC∞v
1015 BO2 Boron dioxide 2A'D∞h
1016 BO2- Boron dioxide anion 1ΣgD∞h
1017 BO2+ Boron dioxide cation 3ΣgD∞h
1018 N2O Nitrous oxide 1ΣC∞v
1019 N2O- Nitrous oxide anion 2A'Cs
1020 N2O+ Nitrous oxide cation 2ΠC∞v
1021 NNS Nitrogen sulfide 1ΣC∞v
1022 PPO Phosphorus oxide phosphide 1ΣC∞v
1023 CO2 Carbon dioxide 1ΣgD∞h
1024 CO2- Carbon dioxide anion 2A1C2v
1025 CO2+ Carbon dioxide cation 2ΠgD∞h
1026 CO2+ Carbon dioxide cation 2ΠC∞v
1027 OCS Carbonyl sulfide 1ΣC∞v
1028 OCS+ Carbonyl sulfide cation 2ΠC∞v
1029 SiO2 silicon dioxide 1ΣgD∞h
1030 CS2 Carbon disulfide 1ΣgD∞h
1031 CS2- Carbon disulfide anion 2A1C2v
1032 CS2+ Carbon disulfide cation 2ΠD∞h
1033 TiO2 Titanium dioxide 1A1C2v
1034 SiS2 Silicon disulfide 1ΣGD∞h
1035 GeO2 Germanium dioxide 1ΣgD∞h
1036 OCSe Carbonyl selenide 1ΣC∞v
1037 SCSe Carbon sulfide selenide   
1038 GeS2 Germanium disulfide 1ΣGD∞h
1039 CSe2 Carbon diselenide 1A1D∞h
1040 NO2 Nitrogen dioxide 2A1C2v
1041 NO2- Nitrogen dioxide anion 1A1C2v
1042 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1043 NSO sulfinyl amidogen   
1044 PO2 Phosphorus dioxide 2A1C2v
1045 PO2- Phosphorus dioxide anion 1A1C2v
1046 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1047 SNO Nitrogen oxide sulfide   
1048 AsO2 Aresenic dioxide 2A1C2v
1049 O3 Ozone 1A1Cs
1050 O3- Ozone anion 2B1C2v
1051 O3+ Ozone cation 2A1C2v
1052 SO2 Sulfur dioxide 1A1C2v
1053 SO2- Sulfur dioxide anion 2B1C2v
1054 SO2+ Sulfur dioxide cation 2A1C2v
1055 SSO Disulfur monoxide 1A'Cs
1056 S3 Sulfur trimer 1A1C2v
1057 S3 Sulfur trimer   
1058 S3- Sulfur trimer anion 2B1C2v
1059 S3+ Sulfur trimer cation 2B2C2v
1060 SeO2 Selenium dioxide 1A1C2v
1061 SeO2+ Selenium dioxide cation 2A1C2v
1062 HCCO ketenyl radical 2ΠC∞v
1063 HCCO ketenyl radical 2A"Cs
1064 HCNO fulminic acid 1ΣC∞v
1065 HCNO fulminic acid 1A'Cs
1066 HNCO Isocyanic acid 1A'Cs
1067 HOCN cyanic acid 1A'Cs
1068 HNCS Isothiocyanic acid   
1069 HNCS Isothiocyanic acid   
1070 HSCN thiocyanic acid 1A'Cs
1071 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1072 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1073 HCOO formate neutral radical 2A'Cs
1074 HOCO Hydrocarboxyl radical 1A'cis
1075 HOCO Hydrocarboxyl radical 1A'trans
1076 HOCO+ Hydrocarboxyl cation 1A'Cs
1077 HNO2 Nitrous acid 1A'Cs
1078 HNO2+ nitrous acid cation 2A'Cs
1079 O3H+ protonated ozone 1A'Cs
1080 O3H+ protonated ozone   
1081 SO2H+ protonated sulfur dioxide 1A'Cs
1082 C2H2O Oxirene 1A1C2v
1083 CH2CO Ketene 1A1C2v
1084 CH2CO+ Ketene cation 2B1C2v
1085 HCCOH ethynol 1A'Cs
1086 CH2CS Thioketene   
1087 Be(OH)2 Beryllium hydroxide   
1088 Be(OH)2 Beryllium hydroxide   
1089 Be(OH)2 Beryllium hydroxide   
1090 Mg(OH)2 Magnesium dihydroxide 1AC2
1091 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1092 NH2NO Nitrosamide 1AC1
1093 CH2O2 Dioxirane 1A1C2v
1094 H2COO Dioxymethyl radical 2A'Cs
1095 H2COO+ dioxymethyl cation 2A'Cs
1096 HCOOH Formic acid 1A'Cs
1097 HCOOH Formic acid   
1098 H2O3 Hydrogen trioxide 1AC2
1099 HSSSH trisulfane 1AC2
1100 HSSSH trisulfane 1A'Cs
1101 NaOCH3 Sodium methoxide 1A1C3v
1102 CH2BOH hydroxy(methylene)borane 1A'Cs
1103 BH3CO Borane carbonyl 1A1C3v
1104 CH3BO Borane, methyloxo- 1A1C3v
1105 CH2CHO Vinyloxy radical 2A"Cs
1106 CH2COH+ ketene, protonated   
1107 CH3CO Acetyl radical 2A'Cs
1108 CH3CO+ acetyl cation 1A1C3v
1109 CH2NOH formaldoxime 1A'Cs
1110 CH3NO nitrosomethane 1A'Cs
1111 CHONH2 formamide 1A'Planar
1112 CHONH2 formamide 1ANon-Planar
1113 CNOH3 1,2-oxaziridine 1AC1
1114 HOCHNH hydroxymethylimine 1A'CS H all up
1115 HOCHNH hydroxymethylimine 1A'CS OH down
1116 HOCHNH hydroxymethylimine 1A'CS CH up
1117 CHSNH2 thioformamide   
1118 NHCHSH Methanimidothioic acid   
1119 CH2OOH CH2OOH radical 2AC1
1120 CH3OO- methylperoxy anion 1A'Cs
1121 CH3OO+ methylperoxy cation 1A'Cs
1122 C2H4O Ethylene oxide 1A1C2v
1123 C2H4O+ ethylene oxide cation   
1124 CH2CHOH ethenol 1A'Cs
1125 CH3CHO Acetaldehyde 1A'Cs
1126 CH3CHO+ acetaldehyde cation   
1127 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1128 C2H4S Thiirane 1A1C2v
1129 CH2CHSH Ethenethiol   
1130 CH3CHS Thioacetaldehyde 1A'C1
1131 H2CONH2+ protonated formamide 1A'Cs
1132 NH2CHOH+ Formamide, O-protonated   
1133 CH2(OH)2 methanediol 1AC2
1134 CH3OOH Methyl peroxide 1AC1
1135 CH3SSH Hydrogen methyl disulfide   
1136 HSCH2SH Methanedithiol   
1137 H2OH2CO water formaldehyde dimer 1AC1
1138 C2H4OH+ ethylene oxide, protonated 1A'Cs
1139 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1140 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1141 CH3CH2O Ethoxy radical 2A'Cs
1142 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1143 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1144 CH3OCH2 methoxymethyl radical 2AC1
1145 NH2CH2OH aminomethanol   
1146 CH3CH2OH Ethanol 1A'Cs
1147 CH3OCH3 Dimethyl ether 1A1C2v
1148 CH3CH2SH ethanethiol 1A'Cs
1149 CH3CH2SH ethanethiol 1AC1
1150 CH3SCH3 Dimethyl sulfide 1A1C2v
1151 CH3SCH3+ dimethyl sulfide cation   
1152 CH3SeCH3 dimethylselenide 1A1C2v
1153 CH3OHH2O methanol water dimer 1A'C1
1154 H2OCH3OH water methanol dimer 1AC1
1155 CuF2 Copper difluoride 2ΠgD∞h
1156 ZnF2 Zinc difluoride 1ΣGD∞h
1157 CNF iso cyanogen fluoride 1ΣC∞v
1158 FCN Cyanogen fluoride 1ΣC∞v
1159 ClCN chlorocyanogen 1ΣC∞v
1160 BrCN Cyanogen bromide 1ΣC∞v
1161 FBO Boron monofluoride monoxide   
1162 BeF2 Beryllium fluoride 1ΣgD∞h
1163 MgF2 Magnesium fluoride 1ΣgD∞h
1164 BeCl2 Beryllium chloride 1ΣgD∞h
1165 MgCl2 Magnesium dichloride 1ΣgC2v
1166 CaCl2 Calcium Chloride 1ΣgD∞h
1167 ZnCl2 Zinc dichloride 1ΣGD∞h
1168 BeBr2 Beryllium bromide   
1169 CaBr2 Calcium dibromide   
1170 FCO Carbonyl fluoride 2A'Cs
1171 FCO+ Carbonyl fluoride cation 1ΣC∞v
1172 ClCO carbonyl monochloride 2A'Cs
1173 BF2 Boron difluoride radical 2A1C2v
1174 FNO Nitrosyl fluoride 1A'Cs
1175 ClNO Nitrosyl chloride 1A'Cs
1176 FNS Thionitrosyl fluoride 1A'Cs
1177 FSN Thiazyl fluoride 1A'Cs
1178 OPCl Phosphorus oxychloride   
1179 BrNO Nitrosyl bromide 1A'Cs
1180 CF2 Difluoromethylene 1A1D∞h
1181 CF2 Difluoromethylene 3B1C2v
1182 CF2- Difluoromethylene anion 2B1C2v
1183 CF2+ Difluoromethylene cation 2A1C2v
1184 CFCl chlorofluoromethylene 1A'Cs
1185 SiF2 Silicon difluoride 1A1C2v
1186 SiF2 Silicon difluoride 3B1C2v
1187 SiF2+ Silicon difluoride cation 2A1C2v
1188 CCl2 dichloromethylene 1A1C2v
1189 CCl2- dichloromethylene anion 2B1C2v
1190 CCl2+ dichloromethylene cation 2A1C2v
1191 SiCl2 Dichlorosilylene 1A1C2v
1192 GeF2 Germanium difluoride 1A1C2v
1193 GeCl2 Germanium dichloride 1A1C2v
1194 CBr2 dibromomethylene 1A1C2v
1195 CBr2 dibromomethylene 3B1C2v
1196 FOO Dioxygen monofluoride radical 2A"Cs
1197 FOO+ Fluorine dioxide cation   
1198 ClOO chloroperoxy radical 2A"Cs
1199 ClOO+ chloroperoxy cation 1A'Cs
1200 OClO Chlorine dioxide 2B1D∞h
1201 OClO- Chlorine dioxide anion 1A'Cs
1202 OClO+ Chlorine dioxide cation 1A1C2v
1203 ClSO Sulfur chloride oxide 2A"Cs
1204 ClS2 Sulfur chloride 2A"Cs
1205 BrOO Bromine dioxide   
1206 OBrO Bromine dioxide radical 2B1C2v
1207 NF2 Difluoroamino radical 2B1C2v
1208 NF2+ Difluoroamino cation 1A1C2v
1209 PF2 Phosphorus difluoride   
1210 PF2+ Phosphorus difluoride cation   
1211 FClO chlorosyl fluoride 1A'Cs
1212 F2O Difluorine monoxide 1A1C2v
1213 ClOF Chlorine hypofluorite 1A'Cs
1214 SF2 sulfur difluoride 1A1C2v
1215 SF2- sulfur difluoride anion 2A'Cs
1216 SF2- sulfur difluoride anion 2ΠD∞h
1217 SF2+ sulfur difluoride cation 2B1C2v
1218 Cl2O Dichlorine monoxide 1A1C2v
1219 SCl2 Sulfur dichloride 1A1C2v
1220 SeF2 Selenium difluoride   
1221 BrOCl Bromine hypochlorite 1A'Cs
1222 SeCl2 Selenium Dichloride   
1223 SBr2 Sulfur dibromide   
1224 SeBr2 Selenium dibromide   
1225 BrOBr Bromine oxide 1A1C2v
1226 F3- trifluoride anion 1ΣgD∞h
1227 Cl3- trichloride anion 1ΣgD∞h
1228 Br3- tribromide anion   
1229 SFCl Sulfur chloride fluoride   
1230 HCCF Fluoroacetylene 1ΣC∞v
1231 HCCF+ fluoroacetylene cation 2ΠC∞v
1232 HCCCl Chloroacetylene 1ΣC∞v
1233 HCCBr bromoacetylene 1ΣC∞v
1234 HFCO formyl fluoride 1A'Cs
1235 HFCO+ formyl fluoride cation 2A'Cs
1236 COHCl Formyl chloride 1A'Cs
1237 COHBr Formyl bromide 1A'Cs
1238 BHF2 Difluoroborane 1A1C2v
1239 BHCl2 Borane, dichloro- 1A1C2v
1240 CHCl2 dichloromethyl radical 2B1C2v
1241 CHCl2 dichloromethyl radical 2A'Cs
1242 CHF2 difluoromethyl radical 2ACs
1243 CHF2+ difluoromethyl cation   
1244 CHFCl Chlorofluoromethyl radical   
1245 CHFCl+ Chlorofluoromethyl cation   
1246 CHCl2+ dichloromethyl cation   
1247 CHBr2 dibromomethyl radical   
1248 HOClO Chlorous acid 1AC1
1249 NHF2 difluoramine   
1250 NHCl2 dichloroamine   
1251 CH2F2 Methane, difluoro- 1A1C2v
1252 CH2FCl fluorochloromethane 1A'Cs
1253 SiH2F2 difluorosilane   
1254 CH2Cl2 Methylene chloride 1A1C2v
1255 CH2BrF Methane, bromofluoro- 1A'Cs
1256 CH2BrCl Methane, bromochloro- 1A'Cs
1257 CH2Br2 dibromomethane 1A1C2v
1258 SiH2Cl2 dichlorosilane 1A1C2v
1259 CH3MgBr Methyl Magnesium Bromide   
1260 CH2CHF Ethene, fluoro- 1A'Cs
1261 C2H3Cl Ethene, chloro- 1A'Cs
1262 C2H3Br vinyl bromide 1A'Cs
1263 CH2FOH fluoromethanol   
1264 CH3OCl methyl hypochlorite 1A'Cs
1265 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1266 CHClCH3 1-chloroethyl radical 2AC1
1267 C2H5F fluoroethane 1A'Cs
1268 CH3CH2Cl Ethyl chloride 1A'Cs
1269 C2H5Br Ethyl bromide 1A'Cs
1270 KrF2 Krypton difluoride 1ΣGD∞h
1271 B4H10 Tetraborane(10) 1A1C2v
1272 C4 Carbon tetramer 3ΣgD∞h
1273 C4 Carbon tetramer   
1274 C4+ Carbon tetramer cation 2ΠgD∞h
1275 C4H2 Diacetylene 1ΣgD∞h
1276 C4H2+ diacetlyene cation 2ΠgD∞h
1277 C2H3CCH 1-Buten-3-yne 1A'C1
1278 C4H4 cyclobutadiene 1AgD2h
1279 C4H4 Tetrahedrane   
1280 H2CCCCH2 Butatriene 1AgD2h
1281 C4H6 1-Methylcyclopropene 1AC1
1282 C4H6 Cyclobutene 1A1C2v
1283 C4H6 Methylenecyclopropane 1A1C2v
1284 CH2CCHCH3 1,2-Butadiene 1A'C1
1285 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1286 CH2CHCHCH2 1,3-Butadiene 1AC2
1287 CH3CCCH3 2-Butyne 1A1'D3h
1288 CHCCH2CH3 1-Butyne 1A'Cs
1289 CH3CHCHCH2 methylallyl radical 2A"Cs
1290 C4H8 methylcyclopropane 1A'Cs
1291 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1292 CH2CHCH2CH3 1-Butene 1AC1
1293 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1294 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1295 Al(CH3)3 trimethyl aluminum 1A'C3h
1296 C(CH3)3 Tert-butyl radical 2A"C3v
1297 CH2CH(CH3)2 Isobutyl radical 2A'C1
1298 CH3CHCH2CH3 2-Butyl radical 1AC1
1299 CH3CH(CH3)CH3 Isobutane 1A1C3v
1300 CH3CH2CH2CH3 Butane 1AgAnti
1301 CH3CH2CH2CH3 Butane 1AGauche
1302 Li3N trilithium nitride 1A'D3h
1303 Li3N trilithium nitride 1A1C3v
1304 C2N2 Cyanogen 1ΣgD∞h
1305 C2N2+ Cyanogen cation 2ΠgD∞h
1306 P4 Phosphorus tetramer 1A1Td
1307 As4 Arsenic tetramer 1A1Td
1308 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1309 H2CNCN cyanamide, methylene   
1310 HNCCNH Ethenediimine   
1311 C3H3N acrylonitrile 1A'Cs
1312 C3H3N+ acrylonitrile cation 2A"Cs
1313 CH3N3 methyl azide 1A'Cs
1314 NH2CCNH2 Diaminoacetylene 1AC2
1315 NH2CCNH2 Diaminoacetylene 1A1D2d
1316 NH2CH2CN Aminoacetonitrile 1A'Cs
1317 CH3NHN2+ methyl azide, protonated 1AC1
1318 C2H5CN ethyl cyanide 1A'Cs
1319 CH5N3 Guanidine 1AC1
1320 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1321 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1322 H2NCHCHNH2 diaminoethylene   
1323 CH6N3+ guanidinium 1A1'D3h
1324 CH6N3+ guanidinium 1A1D3
1325 C3H7N Cyclopropylamine 1A'C1
1326 CH7N3 triaminomethane   
1327 C4H8 cyclobutane 1A1D2d
1328 C2H8N2 Ethylenediamine 1AgC2h
1329 CH3NHNHCH3 dimethyl hydrazine 1AC2
1330 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1331 N(CH3)3 Trimethylamine 1A1C3v
1332 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1333 P(CH3)3 trimethylphosphine 1A1C3v
1334 N(SiH3)3 trisilylamine   
1335 As(CH3)3 trimethyl arsine 1A1C3v
1336 (CH3)3NH+ protonated trimethyl amine   
1337 C3H7NH3+ n-propylamine, protonated 1A'Cs
1338 K2O2 dipotassium dioxide   
1339 C3O Tricarbon monoxide 1ΣC∞v
1340 B2O2 Diboron dioxide 1ΣgD∞h
1341 ONNO NO dimer 1Agtrans C2H
1342 ONNO NO dimer 1A1cis C2V
1343 S2N2 Disulfur dinitride 1AGD2h
1344 CS3-- Carbonotrithioate   
1345 NO3 Nitrogen trioxide 2B2one short, two long
1346 NO3- nitrate anion 1A1'D3h
1347 NO3+ nitrogen trioxide cation 1A1C2v
1348 NO3+ nitrogen trioxide cation 1A1'D3h
1349 SO3 Sulfur trioxide 1A1'D3h
1350 SO3- Sulfur trioxide anion 2A1pyramidal
1351 SO3- Sulfur trioxide anion 2A2"planar
1352 SO3-- Sulfate dianion   
1353 SO3+ Sulfur trioxide cation 2A2'D3h
1354 SeO3 selenium trioxide 1A1'D3h
1355 S4 Sulfur tetramer   
1356 S4 Sulfur tetramer   
1357 S4 Sulfur tetramer   
1358 HCO3- bicarbonate anion   
1359 HNO3 Nitric acid 1A'Cs
1360 HSO3 Hydroxysulfonyl radical 2AC1
1361 NH2NO2 nitramide 1A'Cs
1362 C3H2O Propadienal   
1363 C3H2O Propadienal   
1364 C2H2O2 Ethanedial 1AgC2h
1365 H2CO3 Carbonic acid 1A1C2v
1366 H2NO3+ Nitric Acid, Protonated 1A1C2v
1367 H2SO3 Sulfurous acid 1A'Cs
1368 C2H3NO Nitrosoethylene   
1369 CH3NCO methylisocyante   
1370 HOCH2CN cyanomethanol   
1371 CH3NO2 Methane, nitro- 1A'Cs
1372 CH3ONO Methyl nitrite 1A'C1
1373 NH2COOH Carbamic acid 1A'Cs
1374 NH2COOH Carbamic acid 1AC1
1375 H3BO3 Boric acid 1A'C3h
1376 H3AlO3 Aluminum hydroxide   
1377 H3CO3+ carbonic acid, protonated 1A'C3h
1378 C3H4O 2-Propyn-1-ol 1A'Cs
1379 C3H4O Cyclopropanone 1A1C2v
1380 C3H4O Methylketene 1A'Cs
1381 CH2CHCHO Acrolein 1A'Cs
1382 CH2CHCHO Acrolein   
1383 NH2CONH2 Urea 1AC2
1384 NH2CONH2 Urea 1A'Cs
1385 NH2CONH2 Urea 1A1C2v
1386 NH2CSNH2 Thiourea 1AC2
1387 C2H4O2 1,3-dioxetane 1AgD2h
1388 CH3COOH Acetic acid 1A'Cs
1389 CH3OCHO methyl formate 1A'Cs
1390 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1391 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1392 NH3COOH+ protonated Carbamic acid 1A'Cs
1393 H2OHCOOH Water formic acid dimer 1 1AC1
1394 H2OHCOOH Water formic acid dimer 2 1AC1
1395 HCOOHH2O Formic acid water dimer 1AC1
1396 CH3COCH2 Acetonyl radical 2A"Cs
1397 CH2C(OH)NH2 1-amino vinyl alchohol   
1398 CH3C(OH)=NH Ethaninidic acid   
1399 CH3CHNOH Acetaldoxime 1A'CS trans
1400 CH3CHNOH Acetaldoxime 1A'CS cis
1401 CH3CONH2 Acetamide 1A'C1
1402 HCONHCH3 N-methylformamide 1A'CS cis
1403 HCONHCH3 N-methylformamide 1A'CS trans
1404 CH3CSNH2 Ethanethioamide   
1405 CH5N2O+ urea, N-protonated 1A'Cs
1406 H2NCOHNH2+ urea, protonated 1A'Cs
1407 C2H5OO ethylperoxy radical 2A'Cs
1408 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1409 C3H5OH Cyclopropanol 1AC1
1410 C3H6O 2-Propen-1-ol 1AC1
1411 C3H6O Acetone enol 1A'Cs
1412 C3H6O Oxetane 1A1C2v
1413 C3H6O Oxetane 1A'Cs
1414 C3H6O Propylene oxide 1AC1
1415 CH3CH2CHO Propanal 1A'Cs
1416 CH3COCH3 Acetone 1A1C2v
1417 CH3COCH3- acetone anion 2A'Cs
1418 C3H6S Thietane 1A'Cs
1419 C3H6S Thiirane, methyl- 1AC1
1420 CH3CSCH3 Thioacetone 1A1C2v
1421 C2H6O2 1,2-Ethanediol 1AgC2h
1422 CH3OOCH3 dimethylperoxide 1AgC2h
1423 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1424 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1425 CH3SSCH3 Disulfide, dimethyl 1AC2
1426 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1427 C3H7OH 1-Propanol 1A'Cs
1428 C3H7OH 1-Propanol   
1429 CH3CHOHCH3 Isopropyl alcohol 1AC1
1430 CH3OC2H5 Ethane, methoxy- 1A'Cs
1431 C3H7SH 1-Propanethiol 1A'Cs
1432 CH3CHSHCH3 2-Propanethiol 1A'Cs
1433 Li2F2 Lithium fluoride dimer   
1434 Na2Cl2 Disodium dichloride 1AgC2h
1435 C2F2 difluoroacetylene 1ΣgD∞h
1436 C2Cl2 dichloroacetylene 1ΣgC2h
1437 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1438 FNO2 Nitryl fluoride 1A1C2v
1439 FONO Nitrosyl hypofluorite 1A'CS cis
1440 ClNO2 Nitryl chloride 1A1C2v
1441 ClONO chlorine nitrite 1A'CS cis
1442 BrONO Bromine nitrite 1A'CS trans
1443 N2F2 (Z)-Difluorodiazene 1A1C2v
1444 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1445 CF2O Carbonic difluoride 1A1C2v
1446 CF2O+ Carbonic difluoride cation   
1447 COFCl Carbonic chloride fluoride 1A'Cs
1448 CCl2O Phosgene 1A1C2v
1449 Cl2CS Thiophosgene 1A1C2v
1450 COBr2 Carbonic dibromide 1A1C2v
1451 BF3 Borane, trifluoro- 1A'D3h
1452 BF3- Borane, trifluoro- anion 2A1D3h
1453 BF3- Borane, trifluoro- anion 2A1C3v
1454 BF3+ boron trifluoride cation 2A2'D3h
1455 BF3+ boron trifluoride cation 2B2C2v
1456 BF3+ boron trifluoride cation   
1457 AlF3 Aluminum trifluoride 1A1'D3h
1458 BClF2 Chlorodifluoroborane   
1459 AlF2Cl Aluminum chloride difluoride 1A1C2v
1460 ScF3 Scandium trifluoride 1A1'D3h
1461 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1462 BCl3 Borane, trichloro- 1A1'D3h
1463 BCl3+ Boron Trichloride cation   
1464 GaF3 Gallium trifluoride 1A1'D3h
1465 AlCl3 Aluminum trichloride 1A1'D3h
1466 GaCl3 Gallium trichloride 1A1'D3h
1467 BBr3 Boron tribromide 1A1'D3h
1468 CF3 Trifluoromethyl radical 2A1C3v
1469 CF3- Trifluoromethyl anion 1A1C3v
1470 CF3+ Trifluoromethyl cation 1A1'D3h
1471 CF2Cl difluorochloromethyl radical   
1472 SiF3 Silicon trifluoride radical 2A1C3v
1473 SiF3+ Silicon trifluoride cation 1A1'D3h
1474 CFCl2 dichlorofluoromethyl radical   
1475 CCl3 Trichloromethyl radical 2A1C3
1476 CCl3- Trichloromethyl anion 1A1C3v
1477 CCl3+ Trichloromethyl cation 1A1'D3h
1478 SiCl3 trichlorosilyl radical 2A1C3v
1479 SiCl3+ trichlorosilyl cation 1A1'D3h
1480 CBr3 tribromomethyl radical   
1481 FOOF Perfluoroperoxide 1AC2
1482 ClO2F Chloryl fluoride 1A'Cs
1483 F2SO Thionyl Fluoride 1A'Cs
1484 ClOOCl Dichlorine dioxide 1AC2
1485 FSSF Difluorodisulfane 1AC2
1486 S2F2 Thio-thionyl fluoride 1A'Cs
1487 SOCl2 thionyl chloride 1A'Cs
1488 SSCl2 Thiothionyl chloride   
1489 SeOCl2 selenium oxychloride 1A'Cs
1490 NF3 Nitrogen trifluoride 1A1C3v
1491 NF3- Nitrogen trifluoride anion 2A1C3v
1492 NF3- Nitrogen trifluoride anion 2ACs
1493 NF3+ Nitrogen trifluoride cation 2A1C3v
1494 PF3 Phosphorus trifluoride 1A1C3v
1495 NCl3 nitrogen trichloride 1A1C3v
1496 AsF3 Arsenic trifluoride 1A1C3v
1497 PCl3 Phosphorus trichloride 1A1C3v
1498 AsCl3 Arsenous trichloride 1A1C3v
1499 NBr3 Nitrogen Tribromide 1A1C3v
1500 PBr3 Phosphorus tribromide 1A1C3v
1501 ClSSCl Disulfur dichloride 1AC2
1502 SF3 Sulfur trifluoride 2A'Cs
1503 ClF3 Chlorine trifluoride 1A1'D3h
1504 ClF3 Chlorine trifluoride 1A1C2v
1505 BrF3 Bromine trifluoride 1A1C2v
1506 HClO3 Chloric Acid 1A'Cs
1507 HClO3 Chloric Acid 1AC1
1508 CHF3 Methane, trifluoro- 1A1C3v
1509 CHF2Cl difluorochloromethane 1A'Cs
1510 SiHF3 trifluorosilane   
1511 CHFCl2 fluorodichloromethane 1A'Cs
1512 CDCl3 trichloromethane-d 1A1C3v
1513 CHCl3 Chloroform 1A1C3v
1514 CHBrF2 Methane, bromodifluoro- 1A'Cs
1515 SiHCl3 Trichlorosilane 1A1C3v
1516 CHFClBr fluorochlorobromomethane 1AC1
1517 CHBrCl2 Methane, bromodichloro- 1A'Cs
1518 CHBr2F dibromofluoromethane   
1519 CHClBr2 Methane, dibromochloro- 1A'Cs
1520 CHBr3 bromoform 1A1C3v
1521 NF3H+ protonated nitrogen trifluoride 1A1C3v
1522 AsF3H+ Arsenic trifluoride, protonated   
1523 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1524 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1525 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1526 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1527 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1528 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1529 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1530 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1531 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1532 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1533 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1534 CH3COF Acetyl fluoride 1A'NULL
1535 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1536 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1537 CH3COCl Acetyl Chloride 1A'Cs
1538 C2H4F2 1,2-difluoroethane 1AgC2H anti
1539 C2H4F2 1,2-difluoroethane 1AC2 gauche
1540 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1541 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1542 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1543 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1544 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1545 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1546 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1547 CH2BrCH2Cl 1-bromo-2-chloroethane   
1548 CH2BrCH2Cl 1-bromo-2-chloroethane   
1549 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1550 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1551 CH2CHCH2F Allyl Fluoride   
1552 CH2CHCH2F Allyl Fluoride   
1553 CH3CHCHF trans-1-Fluoro-1-propene   
1554 C3H5Cl 1-Propene, 3-chloro- 1AC1
1555 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1556 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1557 CH2FCH2OH 2-fluoroethanol   
1558 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1559 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1560 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1561 CH2FCH2CH3 1-Fluoropropane   
1562 CH3CHFCH3 2-Fluoropropane 1A'Cs
1563 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1564 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1565 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1566 CH3CH2CH2Br n-propyl bromide 1A'Cs
1567 CH3CHBrCH3 i-propyl bromide 1A'Cs
1568 B5H9 pentaborane9   
1569 C5H4 pentatetraene   
1570 C5H5 cyclopentadienyl radical 2B1C2v
1571 C5H5- cylopentadienyl anion 1A1'D5h
1572 C5H6 1,3-Cyclopentadiene 1A1C2v
1573 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1574 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1575 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1576 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1577 C5H6 Cyclopropylacetylene 1A'C1
1578 C5H6 Propellane 1A1D3h
1579 C5H7 cyclopentenyl radical 2A2C2v
1580 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1581 C5H8 1,2-Pentadiene 1A'C1
1582 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1583 C5H8 1,3-Pentadiene, (E)- 1A'C1
1584 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1585 C5H8 1,4-Pentadiene 1AC2
1586 C5H8 1-pentyne 1A'Cs
1587 C5H8 2,3-Pentadiene 1AC1
1588 C5H8 Bicyclo[1.1.1]pentane   
1589 C5H8 Cyclobutane, methylene- 1A'Cs
1590 C5H8 Cyclopentene 1A'Cs
1591 C5H8 Ethenylcyclopropane 1A'Cs
1592 C5H10 1-Butene, 2-methyl- 1AC1
1593 C5H10 2-Butene, 2-methyl- 1A'Cs
1594 C5H10 2-Pentene, (E)- 1A'Cs
1595 C5H10 2-Pentene, (Z)- 1AC1
1596 C5H10 Cyclopentane 1AC1
1597 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1598 CH2CHCH2CH2CH3 1-pentene 1AC1
1599 C5H11 2-Methylbut-2-yl radical 1AC1
1600 C5H12 Butane, 2-methyl- 1AC1
1601 C5H12 Pentane 1A1C2v
1602 C5H12 Propane, 2,2-dimethyl- 1A1Td
1603 N2O3 Dinitrogen trioxide 1A'Cs
1604 C3H2N2 Malononitrile 1A1Cs
1605 CH2N4 1H-Tetrazole 1A'Cs
1606 C3H3N2 imidazolyl radical 2B1C2v
1607 C3H3N2- imidizolyl anion 1A1C2v
1608 C4H4N pyrrolide radical 2A2C2v
1609 C4H4N- pyrrolide anion 1A1C2v
1610 C3H4N2 1H-Imidazole 1A'Cs
1611 C3H4N2 1H-Pyrazole 1A'Cs
1612 C3H4N2 2H-Imidazole 1A1C2v
1613 C3H4N2 4H-Imidazole 1A'Cs
1614 C4H5N (E)-2-Butenenitrile 1A'Cs
1615 C4H5N (Z)-2-Butenenitrile 1A'Cs
1616 C4H5N Cyclopropanecarbonitrile 1A'Cs
1617 C4H5N Pyrrole 1A1C2v
1618 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1619 C4H6N+ pyrrole, beta-protonated 1A'Cs
1620 C4H6N+ pyrrole, protonated 1A1C2v
1621 C3H6N2 3-Aminopropionitrile 1A'Cs
1622 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1623 CH3CH2CH2CN Butanenitrile 1A'Cs
1624 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1625 C5H8 Spiropentane 1A1D2d
1626 C4H9N Cyclobutylamine 1A'Cs
1627 C4H9N Pyrrolidine 1A'Cs
1628 C3H10N2 1,2-Diaminopropane 1AC1
1629 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1630 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1631 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1632 NH(C2H5)2 diethylamine 1A'Cs
1633 NC4H12+ tetramethyl ammonium cation 1A1Td
1634 C3O2 Carbon suboxide 1ΣGD∞h
1635 C3O2+ Carbon suboxide cation 2ΠUD∞h
1636 B2O3 diboron trioxide   
1637 B2O3 diboron trioxide   
1638 MgCO3 Magnesium Carbonate 1A1C2v
1639 BeCO3 Beryllium Carbonate 1A1C2v
1640 CaCO3 Calcium Carbonate 1A1C2v
1641 ONONO Nitrosyl nitrite 1A1C2v
1642 HOONO2 peroxy nitric acid 1AC1
1643 HSO4- bisulfate anion 1A'Cs
1644 C3H2O2 Propiolic acid 1A'Cs
1645 CHOCOOH oxo acetic acid 1A'Cs
1646 CHOOCHO diformyl ether   
1647 H2SO4 Sulfuric acid 1AC1
1648 H2SeO4 Selenic acid 1AC2
1649 C3H3NO Isoxazole 1A'Cs
1650 C3H3NO Oxazole 1A'Cs
1651 C3H3NS Thiazole   
1652 CH3NO3 Methyl nitrate 1A'Cs
1653 H3PO4 Phosphoric Acid 1AC3
1654 C4H4O Furan 1A1C2
1655 CH3COCCH 3-butyn-2-one 1A'Cs
1656 C4H4S Thiophene 1A1C2v
1657 C4H4Se selenophene   
1658 C3H4O2 β–Propiolactone 1A'Cs
1659 C3H4O2 2-Propenoic acid 1A'Cs
1660 C3H4O2 Methyl glyoxal 1A'Cs
1661 HOCHCCHOH allenediol 1AC2
1662 C2H4O3 1,2,3-trioxolane 1A'Cs
1663 C2H4O3 trioxolane124 1AC2
1664 HOCH2COOH Hydroxyacetic acid 1ACs
1665 CH2CHCONH2 Acrylamide 1ACs
1666 CH3OCH2CN Methoxyacetonitrile 1AC1
1667 CH5N3S Hydrazinecarbothioamide 1AC1
1668 H2NCH2COOH Glycine 1A'Cs
1669 CH3SO2NH2 methanesulfonamide 1A'Cs
1670 C4H6O Cyclobutanone 1A1C2v
1671 C4H6O Furan, 2,3-dihydro- 1AC1
1672 CH2CHOCHCH2 Vinyl ether 1A1C2v
1673 CH2CHOCHCH2 Vinyl ether 1AC1
1674 CHOCHCHCH3 2-Butenal 1A'Cs
1675 C4H6S Thiophene, 2,3-dihydro- 1AC1
1676 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1677 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1678 CH2CHSCHCH2 Divinyl sulfide   
1679 C2H6N2O Urea, methyl- 1AC1
1680 C3H6O2 1,3-Dioxolane 1AC1
1681 CH3CH2COOH Propanoic Acid 1A'Cs
1682 CH3COOCH3 methyl acetate 1A'Cs
1683 HCOOC2H5 Ethyl formate 1A'Cs
1684 C2H6O2S Dimethyl sulfone 1A1C2v
1685 CH3SSSCH3 dimethyl trisulfide 1AC2
1686 C3H7NO dimethylformamide 1A'Cs
1687 C3H7NO Propanamide 1A'C1
1688 C2H3OC2H5 Ethene, ethoxy- 1AC1
1689 C4H8O Cyclobutanol 1A'C1
1690 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1691 CH3COCH2CH3 2-Butanone 1AC1
1692 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1693 CHOCH2CH2CH3 Butanal 1A'Cs
1694 C4H8S Thiophene, tetrahydro- 1AC1
1695 C3H8O2 1,3-Propanediol 1A1C1
1696 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1697 C3H8O2 Methane, dimethoxy- 1A1C2v
1698 C3H8O2 Propylene glycol 1AC1
1699 C3H8S2 1,3-Propanedithiol 1A1C1
1700 C4H10O 1-Butanol 1A'Cs
1701 C4H10O 1-Propanol, 2-methyl- 1AC1
1702 C4H10O 2-Butanol, (.+/-.)- 1AC1
1703 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1704 C4H10O Ethoxy ethane 1A1C2v
1705 C4H10O Methyl propyl ether 1AC1
1706 C4H10O Propane, 2-methoxy- 1A'Cs
1707 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1708 C2H5SC2H5 Diethyl sulfide 1A1C2v
1709 C4H9SH 1-Butanethiol   
1710 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1711 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1712 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1713 FNO3 Fluorine nitrate 1A'Cs
1714 ClONO2 Chlorine nitrate 1A'Cs
1715 BrONO2 Bromine nitrate 1A'Cs
1716 TiCl4 Titanium tetrachloride 1A1Td
1717 ClFO3 Perchloryl fluoride 1A1Cs
1718 SO2F2 Sulfuryl fluoride 1A1C2v
1719 SO2Cl2 Sulfuryl chloride 1A1C2v
1720 F3NO Nitrogen trifluoride oxide 1A1C3v
1721 F3PO Phosphoryl fluoride 1A1C3v
1722 Cl3PO Phosphoryl chloride 1A1C3v
1723 CF4 Carbon tetrafluoride 1A1Td
1724 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1725 SiF4 Silicon tetrafluoride 1A1Td
1726 CF2Cl2 difluorodichloromethane 1A1C2v
1727 TiF4 Titanium tetrafluoride 1A1Td
1728 CFCl3 Trichloromonofluoromethane 1A1C3v
1729 CF3Br Bromotrifluoromethane 1A1C3v
1730 GeF4 Germanium tetrafluoride 1A1Td
1731 CCl4 Carbon tetrachloride 1A1Td
1732 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1733 SiCl4 Silane, tetrachloro- 1A1Td
1734 CBrCl2F bromodichlorofluoromethane   
1735 CBrCl3 Methane, bromotrichloro- 1A1C3v
1736 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1737 GeCl4 Germanium Tetrachloride 1A1Td
1738 CBr2ClF dibromochlorofluoromethane   
1739 CBr2Cl2 dibromodichloromethane 1A1C2v
1740 CFBr3 fluorotribromomethane 1A1C3v
1741 CBr3Cl tribromochloromethane 1A1C3v
1742 CBr4 Carbon tetrabromide 1A1Td
1743 SiBr4 Silicon tetrabromide 1A1Td
1744 GeBr4 Germanium tetrabromide   
1745 ClOF3 Chlorine trifluoride oxide 1A'Cs
1746 SF4 Sulfur tetrafluoride 1A1C2v
1747 SeF4 Selenium tetrafluoride   
1748 SCl4 Sulfur tetrachloride   
1749 C2HF3 Trifluoroethylene 1A'Cs
1750 C2HF3+ Trifluoroethylene cation 2A"Cs
1751 CHClCCl2 Trichloroethylene 1A'Cs
1752 HClO4 perchloric acid 1ACs
1753 HSO3F Fluorosulfonic acid 1AC1
1754 CF3OH trifluoromethanol 1A'Cs
1755 CH2ClCCCl 1,3-dichloropropyne   
1756 CHCl2CCH 3,3-dichloropropyne   
1757 CHCl2CHO dichloroacetaldehyde 1AC1
1758 CHCl2CHO dichloroacetaldehyde   
1759 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1760 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1761 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1762 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1763 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1764 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1765 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1766 SiCl3CH3 methyltrichlorosilane 1A1C3v
1767 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1768 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1769 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1770 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1771 CH2FCH2CH2F 1,3-difluoropropane   
1772 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1773 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1774 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1775 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1776 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1777 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1778 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1779 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1780 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1781 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1782 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1783 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1784 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1785 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1786 C2H2N2O Furazan   
1787 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1788 NH3BF3 Amminetrifluoroboron 1A1C3v
1789 C6H2 hexatriyne 1ΣgD∞h
1790 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1791 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1792 C6H4 Benzyne 1A1C2v
1793 C6H5 phenyl 2A1C2v
1794 C6H5- phenyl anion 1A1C2v
1795 C6H6 Prismane   
1796 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1797 C6H6 2,4-Hexadiyne 1A1'D3h
1798 C6H6 Benzene 1A1gD6h
1799 C6H6 Benzvalene 1A1C2v
1800 C6H6 Dewar Benzene   
1801 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1802 C6H6 Trimethylenecycopropane 1A'D3h
1803 C6H7+ benzene, protonated 1A1C2v
1804 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1805 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1806 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1807 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1808 C6H8 1,4-Cyclohexadiene 1AgC2v
1809 C6H8 3-Methylenecyclopentene 1AC1
1810 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1811 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1812 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1813 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1814 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1815 C6H10 1,4-Hexadiene, (E)- 1AC1
1816 C6H10 1,4-Hexadiene, (Z)- 1AC1
1817 C6H10 1,5-Hexadiene 1AgC2
1818 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1819 C6H10 1-Hexyne 1A'Cs
1820 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1821 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1822 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1823 C6H10 2-Hexyne 1A'C1
1824 C6H10 3-Hexyne 1A1C2v
1825 C6H10 cyclohexene 1AC2
1826 C6H10 Cyclopentene, 1-methyl- 1AC1
1827 C6H10 Cyclopentene, 3-methyl- 1AC1
1828 C6H10 Cyclopentene, 4-methyl- 1AC1
1829 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1830 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1831 C6H12 (E)-2-Hexene 1AC1
1832 C6H12 (E)-3-methylpent-2-ene 1AC1
1833 C6H12 (E)-hex-3-ene 1AGCi
1834 C6H12 (Z)-3-methylpent-2-ene 1AC1
1835 C6H12 (Z)-hex-2-ene 1AC1
1836 C6H12 (Z)-hex-3-ene 1AC2
1837 C6H12 2,3-dimethylbut-1-ene 1A'C2
1838 C6H12 Cyclohexane 1A1gChair
1839 C6H12 Cyclohexane 1Atwist boat
1840 C6H12 Cyclopentane, methyl- 1AC1
1841 C6H12 Ethylcyclobutane 1AC1
1842 C6H12 hex-1-ene 1A'Cs
1843 C6H14 Butane, 2,2-dimethyl- 1A'C1
1844 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1845 C6H14 Hexane 1AgC2h
1846 C6H14 Pentane, 2-methyl- 1AC1
1847 C6H14 Pentane, 3-methyl- 1A'Cs
1848 C4N2 2-Butynedinitrile 1ΣgD∞h
1849 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1850 C4H2N2 Fumaronitrile 1AgC2h
1851 C2H2N4 sym-tetrazine 1AgD2h
1852 C3H3N3 1,3,5-Triazine 1A1'D3h
1853 CH3N5 5-Aminotetrazole 1AC1
1854 C4H4N2 1,3-Diazine 1A1C2v
1855 C4H4N2 Pyrazine 1AgD2h
1856 C4H4N2 Pyridazine 1A1C2v
1857 C4H4N2 Succinonitrile 1AgC2h
1858 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1859 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1860 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1861 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1862 C5H5N Pyridine 1A1C2v
1863 B3N3H6 borazine 1A1'D3h
1864 C5H6N+ Pyridinium 1A1C2v
1865 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1866 C5H7N (E)-2-Pentenenitrile 1A'Cs
1867 C5H7N (E)-3-Pentenenitrile 1AC1
1868 C5H7N (Z)-2-Pentenenitrile 1AC1
1869 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1870 C5H7N Cyclobutanecarbonitrile 1A'Cs
1871 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1872 C5H9N Butanenitrile, 2-methyl- 1AC1
1873 C5H9N Pentanenitrile 1A'Cs
1874 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1875 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1876 C5H11N Cyclopentanamine 1A'Cs
1877 C5H11N Piperidine 1A'NH equatorial
1878 C5H11N Piperidine 1A'NH axial
1879 C4H12N2 1,2-Butanediamine 1AC1
1880 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1881 Na2CO3 Sodium Carbonate 1A1C2v
1882 C2O4-- oxalate anion 1A1D2d
1883 MgSO4 Magnesium Sulfate 1A1C2v
1884 N2O4 Dinitrogen tetroxide 1AgD2d
1885 C3H2O3 vinylene carbonate   
1886 C2H2O4 Oxalic Acid 1AgC2h
1887 C2H3NO3 Oxamic acid 1A'H out
1888 C2H3NO3 Oxamic acid 1A'H in
1889 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1890 C2H4N2O2 Oxalamide 1AgC2h
1891 C2H4N2S2 Ethanedithioamide 1AGC2h
1892 C2H4CO3 Ethylene carbonate 1A1C2v
1893 C2H4CO3 Ethylene carbonate 1AC2
1894 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1895 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1896 C2H4O4 Formic acid dimer 1AGC2h
1897 C4H5NO 3-Methylisoxazole 1AC1
1898 C4H5NO Isoxazole, 5-methyl- 1AC1
1899 C4H5NS 4-Methylthiazole 1AC1
1900 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1901 C5H6O 2H-Pyran   
1902 C5H6O 2-methylfuran 1A'Cs
1903 C5H6O 3-Methylfuran 1A'Cs
1904 C5H6O Pentadienal   
1905 C5H6S Thiophene, 2-methyl- 1A'Cs
1906 C5H6S Thiophene, 3-methyl- 1A'Cs
1907 C4H6O2 γ–Butyrolactone 1AC1
1908 C4H6O2 2,3-Butanedione 1AgC2h
1909 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1910 C4H6O2 Crotonic Acid 1A'Cs
1911 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1912 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1913 C4H6OS Vinyl sulfoxide 1A'Cs
1914 CH6N4S Carbonothioic dihydrazide 1AC2
1915 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1916 C2H6N2O2 Dimethylnitroamine 1AC1
1917 C3H6O3 1,3,5-Trioxane 1A1C1
1918 C3H6S3 1,3,5-Trithiane 1A1C3v
1919 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1920 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1921 C4H7NO 2-Pyrrolidinone 1AC1
1922 C4H7NO Ethoxyacetonitrile 1A'Cs
1923 C4H7NO Methacrylamide 1AC1
1924 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1925 C3H7ONO Propyl nitrite 1A'Cs
1926 C3H7ONO Propyl nitrite 1AC1
1927 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1928 CH3CH(NH2)COOH Alanine 1AC1
1929 CH3NHCH2COOH Sarcosine 1AC1
1930 NH2CH2CH2COOH β–alanine 1AC1
1931 NH2COOC2H5 Urethane 1AC1
1932 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1933 C5H8O Cyclopentanone 1AC2
1934 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1935 C5H8O Methyl cyclopropyl ketone 1A'Cs
1936 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1937 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1938 NH2CONHC2H5 Urea, ethyl- 1AC1
1939 C4H8O2 1,3-Dioxane 1A'Cs
1940 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1941 C4H8O2 1,4-Dioxane 1AgC2h
1942 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1943 C4H8O2 Ethyl acetate 1A'Cs
1944 C4H8OS s-Ethyl thioacetate 1AC1
1945 C3H8O3 1,2,3-Propanetriol 1AC1
1946 C3H8O2S (Methylsulfonyl)ethane 1AC1
1947 C4H9NO Butanamide 1AC1
1948 C4H9NO Propanamide, 2-methyl- 1AC1
1949 C5H10O 2-Butanone, 3-methyl- 1AC1
1950 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1951 C5H10O 2-methylbutyraldehyde 1AC1
1952 C5H10O 2-Pentanone 1AC1
1953 C5H10O 3-Pentanone 1A1C2v
1954 C5H10O Cyclopentanol 1AC1
1955 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1956 C5H10O Pentanal 1A'C1
1957 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1958 C5H10S 3-Ethylthio-1-propene 1A'C1
1959 C5H10S Cyclopentanethiol 1AC1
1960 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1961 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1962 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1963 C4H10O2 1,3-Butanediol 1AC1
1964 C4H10O2 1,4-Butanediol 1AgC2h
1965 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1966 C4H10OS Diethyl sulfoxide 1AC1
1967 C4H10S2 1,4-Butanedithiol 1AgC2h
1968 C4H11NO Diethylhydroxylamine 1A'Cs
1969 C5H12O 1-Butanol, 2-methyl- 1AC1
1970 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1971 C5H12O 1-Pentanol 1A'Cs
1972 C5H12O 2-Butanol, 3-methyl- 1AC1
1973 C5H12O 2-Pentanol 1AC1
1974 C5H12O 3-Pentanol 1AC1
1975 C5H12O Butane, 1-methoxy- 1A'Cs
1976 C5H12O Propane, 1-ethoxy- 1A'Cs
1977 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1978 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1979 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1980 C5H12S 1-Pentanethiol 1A'C1
1981 C5H12S 1-Propanethiol, 2,2-dimethyl-   
1982 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1983 C5H12S Butane, 1-(methylthio)- 1A'Cs
1984 C5H12S Ethyl propyl sulfide 1A'Cs
1985 C5H12S Propane, 2-(ethylthio)- 1A'C1
1986 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1987 C4F2 difluorobutadiyne   
1988 ClCOClCO Oxalyl chloride 1AGC2h
1989 CF3CN Acetonitrile, trifluoro- 1A1C3v
1990 B2F4 Diboron tetrafluoride 1AGD2h
1991 B2Cl4 Diboron tetrachloride 1A1D2
1992 C2F4 Tetrafluoroethylene 1AgD2h
1993 C2ClF3 Ethene, chlorotrifluoro-   
1994 CF2CCl2 difluorodichloroethylene 1A1C2v
1995 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1996 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1997 C2Cl4 Tetrachloroethylene 1AgD2h
1998 C2Br4 tetrabromoethene   
1999 CF3OF Trifluoromethylhypofluorite 1A'Cs
2000 SiF5- silicon pentafluoride anion   
2001 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2002 PF5 Phosphorus pentafluoride 1A1'D3h
2003 AsF5 Arsenic pentafluoride 1A1'D3h
2004 PCl5 Phosphorus pentachloride 1A1'C4v
2005 SF5 Sulfur pentafluoride 2A1C4v
2006 SF5+ pentafluoro sulfur cation 1A1'D3h
2007 BrF5 bromine pentafluoride 1A1C4v
2008 ClF5 chlorinepentafluoride 1A1C4v
2009 CF3CHO trifluoroacetaldehyde 1A'Cs
2010 CCl3CHO trichloroacetaldehyde 1A'Cs
2011 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2012 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2013 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2014 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2015 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2016 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2017 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2018 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2019 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2020 CF3COOH trifluoroacetic acid 1A'Cs
2021 C4H3ClO Furan, 2-chloro 1A'Cs
2022 C4H3ClO Furan,3-chloro 1A'Cs
2023 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2024 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2025 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2026 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2027 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2028 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2029 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2030 C5H11Cl Pentane, 1-chloro- 1A'Cs
2031 C4H8O2 Butanoic acid 1AC1
2032 C7H7 cycloheptatrienyl radical 2A2C2v
2033 C7H7+ cycloheptatrienyl cation 1A1'D7h
2034 C6H5CH3 toluene 1A'Cs
2035 C7H8 Norbornadiene 1A1C2v
2036 C7H12 Norbornane 1A1C2v
2037 C7H14 cycloheptane 1AC2
2038 C7H16 2-methylhexane 1AC1
2039 C7H16 3-methylhexane 1AC1
2040 C7H16 heptane 1A1C2v
2041 CH(CN)3 tricyanomethane   
2042 HN=C=C(CN)2 Dicyanoketenimine   
2043 C6H5NH2 aniline 1A'Cs
2044 C6H13N cyclohexanamine 1AC1
2045 C6H15N triethylamine 1AC3
2046 C4H2O3 Maleic Anhydride 1A1C2v
2047 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2048 C5H4O2 furfural 1A'OCCO cis
2049 C5H4O2 furfural 1A'OCCO trans
2050 C5H5NO 2(1H)-Pyridinone 1A'Cs
2051 C5H5NO 2(3H)-Pyridinone 1ACs
2052 C5H5NO 2(5H)-Pyridinone 1A'Cs
2053 C5H5NO 2-Pyridinol 1A'Cs
2054 C5H5NO 3(2H)-Pyridinone 1A'Cs
2055 C5H5NO 3(4H)-Pyridinone 1A'C1
2056 C5H5NO 3(6H)-Pyridinone 1A'Cs
2057 C5H5NO 3-Pyridinol 1A'Cs
2058 C5H5NO 4(1H)-Pryidinone 1A'Cs
2059 C5H5NO 4(3H)-Pryidinone 1A'Cs
2060 C5H5NO 4-Pyridinol 1A'Cs
2061 C6H5OH phenol 1A'Cs
2062 C6H6O 2,5-Cyclohexadienone 1A1C2v
2063 HO2CCHNH2CH2OH Serine 1AC1
2064 C5H8O2 Acetylacetone 1AC2
2065 C7H10 Norbornene   
2066 C6H10O cyclohexanone 1A'Cs
2067 C6H12O Oxepane   
2068 C3H7OC3H7 di-n-propyl ether 1A1C2v
2069 C3H7OC3H7 di-n-propyl ether 1AC2
2070 F2CCCF2 tetrafluoroallene   
2071 CF3COO- trifluoro acetate anion 1A'Cs
2072 CF3COF trifluoroacetyl fluoride 1A'Cs
2073 PF6 Hexafluorophosphate neutral 2B2C2v
2074 PF6- Hexafluorophosphate ion 1A1GOh
2075 SF6 Sulfur Hexafluoride 1A1GOh
2076 SeF6 Selenium hexafluoride 1A1GOh
2077 SF5Cl sulfur chloropentafluoride 1A1C4v
2078 CF3CHF2 pentafluoroethane 1A'Cs
2079 C6H5F Fluorobenzene 1A1C2v
2080 C6H5Cl chlorobenzene 1A1C2v
2081 C6H5Br bromobenzene 1A1C2v
2082 C8H6 Calicene 1A1C2v
2083 C6H5CCH phenylacetylene 1A1C2v
2084 C8H6 benzocyclobutadiene 1A1C2v
2085 C8H6 Pentalene 1AgC2h
2086 C6H5CHCH2 Styrene 1A'Cs
2087 C8H8 cubane 1A1GOh
2088 C8H8 cyclooctatetraene 1A1D2d
2089 C6H5CH2CH3 Ethylbenzene 1A'Cs
2090 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2091 C8H14 Bicyclo[2.2.2]octane 1A1D3
2092 C8H16 cyclooctane 1A1D4d
2093 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2094 C8H18 Octane 1AGC2h
2095 C6H5CN phenyl cyanide 1A1C2v
2096 C6H12N2 Triethylenediamine 1A1'D3h
2097 C6H12N2 Triethylenediamine 1A1D3
2098 S4N4 Tetrasulfur tetranitride   
2099 S8 Octasulfur 1A1D4d
2100 C6H4O2 parabenzoquinone 1AgD2h
2101 C6H5CHO benzaldehyde 1A'Cs
2102 C6H5OCH3 Anisole 1A'Cs
2103 C5H9NO2 Proline 1AC1
2104 C6H12O2 Methyl pivalate 1AC1
2105 C6H12O2 Hexanoic acid 1A1Cs
2106 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2107 C4F4 tetrafluorcyclobutadiene 1AGC2h
2108 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2109 CF3CF2Cl pentafluorochloroethane 1A'Cs
2110 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2111 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2112 C2F6 hexafluoroethane 1A1gD3d
2113 C2Cl6 hexachloroethane 1A1gD3d
2114 C6H4F2 orthodifluorobenzene 1A1C2v
2115 C6H4F2 1,4-difluorobenzene 1AgD2h
2116 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2117 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2118 C6H4Cl2 1,4-dichlorobenzene   
2119 C6H5NO nitrosobenzene 1A'Cs
2120 C9H8 Indene 1A'Cs
2121 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2122 C9H12 n-propyl benzene 1A'Cs
2123 C9H20 Nonane 1A1C2v
2124 C(CN)4 tetracyanomethane 1A1Td
2125 C5H4N4 purine 1ACs
2126 C8H7N Indole 1A'Cs
2127 C3H3N3O3 cyanuric acid 1A1'D3h
2128 C6H5NO2 Nitrobenzene 1A1C2v
2129 C6H5COOH benzoic acid 1A'Cs
2130 CH3COC6H5 acetophenone 1AC1
2131 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2132 C3F6 hexafluoropropene   
2133 C6H3F3 Benzene trifluoride 123 1A1C2v
2134 C8H18O 1-Octanol   
2135 C10H8 Azulene 1A1C2v
2136 C10H8 naphthalene 1AgD2h
2137 C10H10 bullvalene   
2138 C10H16 adamantane 1A1Td
2139 C6N4 Tetracyanoethylene 1AGD2h
2140 C10H22 Decane 1AGC2h
2141 C4F6 perfluorobutadiene 1AgC2h
2142 C4F6 perfluorobutadiene 1AC2
2143 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2144 C3F8 perfluoropropane 1A1C2v
2145 B12H12-- Dodecahydrododecaborate(2-)   
2146 C12H8 biphenylene 1AgD2h
2147 C12H10 Heptalene 1AC2
2148 C6H12O6 Inositol 1A1GD3d
2149 C6F6 hexafluorobenzene 1A1GD6h
2150 S2F10 disulphur decafluoride   
2151 C13H10 Fluorene   
2152 C14H10 Anthracene 1AgD2h
2153 C14H14 Bibenzyl 1AC2
2154 C12H10N2 azobenzene 1AGC2h
2155 C6H5COC6H5 benzophenone 1AC2
2156 C16H10 Pyrene 1AgD2h
2157 C19H16 Triphenylmethane 1AC3
2158 C24H12 Coronene 1A1GD6h
2159 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H3+ hydrogen trimer cation h3+  
5 HeH Helium hydride heh  
6 Cu Copper atom cu  
7 NaH- sodium hydride anion nah-  
8 NaH+ sodium hydride cation nah+  
9 Zn- Zinc atom anion zn-  
10 Zn+ Zinc atom cation zn+  
11 AlH4- Aluminum tetrahydride anion alh4-  
12 Ti- Titanium atom anion ti-  
13 Ti+ Titanium atom cation ti+  
14 Sn Tin atom sn  
15 Sn+ Tin cation sn+  
16 SnH4 Stannane snh4  
17 Sb Antimony atom sb  
18 SbH Antimony monohydride sbh  
19 SbH3 Stibine sbh3  
20 Cr Chromium atom cr  
21 Te Tellurium atom te  
22 Te+ Tellurium atom cation te+  
23 TeH Telluryl radical teh  
24 H2Te Hydrogen Telluride h2te  
25 Mn Manganese atom mn  
26 I Iodine atom iodine  
27 I- Iodine atom anion iodine-  
28 I+ Iodine atom cation iodine+  
29 HI Hydrogen iodide hi  
30 HI+ Hydrogen iodide cation hi+  
31 H2F+ dihydrogen fluoride cation h2f+  
32 H2I+ Iodonium h2i+  
33 Fe Iron atom fe  
34 Xe Xenon atom xe  
35 XeH+ Xenon, protonated xeh+  
36 Co Cobalt atom cobalt  
37 Ni Nickel atom ni  
38 NaLi+ lithium sodium cation lina+  
39 Cu2 Copper diatomic cu2  
40 CuCH3 monomethyl copper cuch3  
41 LiN+ Lithium Nitride cation lin+  
42 TiN Titanium mononitride tin  
43 SbN Antimony nitride sbn  
44 NaO+ sodium oxide cation nao+  
45 TeO Tellurium monoxide teo  
46 Te2 Tellurium diatomic te2  
47 CaOH Calcium monohydroxide caoh  
48 KF Potassium Fluoride kf  
49 KCl Potassium Chloride kcl  
50 NaBr+ sodium bromide cation nabr+  
51 KBr Potassium Bromide kbr  
52 LiI Lithium Iodide lii  
53 NaI Sodium Iodide nai  
54 KI Potassium Iodide ki  
55 ZnF- Zinc monofluoride anion znf-  
56 ZnF+ Zinc monofluoride cation znf+  
57 AlI Aluminum monoiodide ali  
58 SbF Antimony monofluoride sbf  
59 SbCl Antimony monochloride sbcl  
60 IO Iodine monoxide io  
61 IF Iodine monofluoride if  
62 ICl Iodine monochloride icl  
63 IBr Iodine monobromide ibr  
64 I2 Iodine diatomic i2  
65 I2+ Iodine diatomic cation i2+  
66 HOI Hypoiodous acid hoi  
67 FHF Hydrogen difluoride fhf  
68 H2F2 Hydrogen fluoride dimer h2f2  
69 CH3I methyl iodide ch3i  
70 SiH3I Silyl Iodide sih3i  
71 CuCN Copper cyanide cucn  
72 N3- azide anion n3-  
73 HCNN diazomethyl radical hcnn  
74 NH2BHNH2 diaminoborane nh2bhnh2  
75 NH2CH2NH3+ diaminoethane, protonated pdam  
76 SCN- thiocyanide anion scn-  
77 SCTe Carbon sulfide Telluride scte  
78 TeO2 Tellurium Dioxide teo2  
79 CS2H+ Carbon disulfide, protonated cs2h+  
80 HCO2- formate anion hco2-  
81 HNNO nitrosoazane hnno  
82 CH3CO- Acetyl anion ch3co-  
83 CH3OO methylperoxy radical ch3oo  
84 NH3CHO+ Formamide, N-Protonated nh3cho+  
85 ICN Cyanogen iodide icn  
86 CaF2 Calcium difluoride caf2  
87 INO Nitrosyl iodide ino  
88 I3- triiodide i3-  
89 CH2FI fluoroiodomethane ch2fi  
90 CH2ClI chloroiodomethane ch2cli  
91 CH2BrI bromoiodomethane ch2bri  
92 CH2I2 Diiodomethane ch2i2  
93 CH2CHF+ fluoroethene cation ch2chf+  
94 C2H3I Vinyl iodide c2h3i  
95 CH3SiFH2 fluoromethylsilane ch3sifh2  
96 C2H5I Ethyl iodide c2h5i  
97 XeF2 Xenon difluoride xef2  
98 B(CH3)3 trimethylborane bme3  
99 SiH(CH3)3 trimethylsilane trimsi  
100 HCCCN Cyanoacetylene hcccn  
101 C3H7N Azetidine azet  
102 Li2O2 dilithium dioxide li2o2  
103 CO3-- carbonate co3--  
104 TeO3 Tellurium trioxide teo3  
105 C2H2CO cyclopropenone c2h2co  
106 HCCCHO 2-propynal hcccho  
107 C2H2O2+ Ethanedial cation c2h2o2+  
108 H2CS3 thiocarbonic acid h2cs3  
109 CH3COO- acetate anion ch3coo-  
110 C3H4O allenol c9000071  
111 NH2CONH2+ Urea cation urea+  
112 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
113 CH3COHCH3+ acetone, protonated acetoneh+  
114 CH3SCH2CH3 Ethane, (methylthio)- etsme  
115 H2OCH3OCH3 water dimethylether dimer h2och3och3  
116 Na2F2 Sodium Fluoride Dimer na2f2  
117 AlBr3 Aluminum Bromide albr3  
118 ClO3 Chlorine trioxide clo3  
119 ClO3- chlorate anion clo3-  
120 BrO3- Bromate anion bro3-  
121 SbF3 Antimony Trifluoride sbf3  
122 SbCl3 Antimony Trichloride sbcl3  
123 AsBr3 Arsenic tribromide asbr3  
124 NI3 Nitrogen triiodide ni3  
125 PI3 Phosphorus triiodide pi3  
126 IF3 iodone trifluoride if3  
127 CHF2I difluoroiodomethane chf2i  
128 CHFClI fluorochloroiodomethane chfcli  
129 CHCl2I dichloroiodomethane chcl2i  
130 CHI3 Iodoform chi3  
131 C2H2Br2 1,1-dibromoethene c2h2br2  
132 CH2FCHO Fluoroacetaldehyde ch2fcho  
133 CH2CFCH3 2-fluoropropene 2fpro  
134 C3H9O+ trimethyl oxonium cation c3h9o+  
135 C5H7 1,3-pentadienyl radical pdyl  
136 CH3CCCH2CH3 2-Pentyne 2pentyne  
137 Si(CH3)4 tetramethylsilane tms  
138 C2H3N3 1H-1,2,4-Triazole c288880  
139 C4H5N 2H-pyrrole pyrrole2  
140 C4H5N 3H-pyrrole pyrrole3  
141 CH2CHCH2CN Allylcyanide ch2chch2cn  
142 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
143 PO4--- phosphate po4---  
144 SO4-- sulfate so4--  
145 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
146 CH3C(O)OO acetyl peroxy radical ch3coo2  
147 C4H4O+ Furan cation furan+  
148 C3H4O2 propanedial propanedial  
149 C3H4O2 propenalol propenalol  
150 C4H6O cis-2-butenal butenal2c  
151 C4H6O Furan, 2,5-dihydro- furan25h  
152 C4H8O Furan, tetrahydro- thf  
153 C4H10O+ 1-Butanol cation butanol1+  
154 ClO4- perchlorate anion clo4-  
155 BF4- tetrafluoroboron anion bf4-  
156 CCl4+ Carbon tetrachloride cation ccl4+  
157 CF3I trifluoroiodomethane cf3i  
158 CCl3I trichloroiodomethane ccl3i  
159 CFClBrI fluorochlorobromoiodomethane cfclbri  
160 CF2I2 difluorodiiodomethane cf2i2  
161 CCl2I2 dichlorodiiodomethane ccl2i2  
162 CBr3I tribromoiododmethane cbr3i  
163 CI4 tetraiodomethane ci4  
164 SiI4 silicon tetraiodide sii4  
165 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
166 CHClCCHCl 1,3-dichloroallene chclcchcl  
167 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
168 NH3BCl3 Amminetrichloroboron nh3bcl3  
169 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
170 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
171 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
172 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
173 C4H9F 1-fluorobutane butaf1  
174 CH3CHFCH2CH3 2-fluorobutane butaf2  
175 XeF4 Xenon tetrafluoride xef4  
176 C6H6 3,4-Dimethylenecyclobutene cb34m  
177 C6H6+ Benzene cation c6h6+  
178 C6H8 1,3-Cyclohexadiene cyhexadiene13  
179 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
180 C6H12 2,3-dimethyl-but-2-ene tmeet  
181 C6H12 3-methylenepentane c760214  
182 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
183 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
184 C5H5N E-2,4-pentadienenitrile bdcn  
185 C6H6 Fulvene fulvene  
186 Li2CO3 Lithium Carbonate li2co3  
187 C4H4O2 2(5H)-Furanone furanone  
188 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
189 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
190 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
191 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
192 HCONH2CN2H4 formamide aminomethanimine dimer d13  
193 C5H12S 2-Butanethiol, 2-methyl- c1679090  
194 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
195 C2F4+ Tetrafluoroethylene cation c2f4+  
196 C2FCl3 fluorotrichloroethene c2fcl3  
197 SbCl5 Antimony pentachloride sbcl5  
198 IF5 pentafluoroiodine if5  
199 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
200 C6H5CH2 benzyl radical benzyl  
201 C7H8 cycloheptatriene cht  
202 C7H8 Quadricyclane qucy  
203 C6H7N 2-Methylpyridine mp  
204 N2O5 Dinitrogen pentoxide n2o5  
205 C6H6O 2,4-Cyclohexadienone c24599573  
206 C6H5SH Benzenethiol phsh  
207 C4H8O2S Sulfolane sulfolane  
208 CH(C2H3)3 trivinyl methane tvm  
209 C6H12O hexanal c6h12o  
210 CF3COCl trifluoroacetyl chloride cf3cocl  
211 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
212 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
213 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
214 CCl3CHCl2 pentachloroethane ccl3chcl2  
215 CH3C6H4CH3 meta-xylene mxylene  
216 CH3C6H4CH3 paraxylene pxylene  
217 C4O4-- squarate dianion c4o4--  
218 C4H4N2O2 Uracil uracil  
219 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
220 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
221 IF7 Iodine heptafluoride if7  
222 C6H4F2 metadifluorobenzene mdfb  
223 Fe(CO)5 Iron pentacarbonyl ipc  
224 Fe(C5H5)2 ferrocene fecp2  
225 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
226 C12H8 Acenaphthylene acenaph  
227 C12H10 biphenyl biphenyl  
228 C14H10 Phenanthrene phenanthrene  
229 C18H12 Tetracene tetracene