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List of which calculations are completed at MP2 /6-31+G**

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He Helium atom   
13 He- Helium atom anion 2SKh
14 He+ Helium atom cation 2SKh
15 HeH+ Helium hydride cation 1ΣC∞v
16 He2+ helium diatomic cation 2ΣuD∞h
17 Li Lithium atom 2SKh
18 Li- Lithium atom anion 1SKh
19 Li+ Lithium atom cation 1SKh
20 Na Sodium atom 2SKh
21 Na- Sodium atom anion 1SKh
22 Na+ Sodium atom cation 1SKh
23 K Potassium atom 2SKh
24 K- Potassium atom anion 1SKh
25 K+ Potassium atom cation 1SKh
26 Cu Copper atom 2SKh
27 Cu- Copper atom anion 1SKh
28 Cu+ Copper atom cation 1SKh
29 LiH Lithium Hydride 1ΣC∞v
30 LiH- lithium hydride anion 2ΣC∞v
31 LiH+ lithium hydride cation 2ΣC∞v
32 NaH sodium hydride 1ΣC∞v
33 NaH- sodium hydride anion 2ΣC∞v
34 NaH+ sodium hydride cation 2ΣC∞v
35 KH Potassium hydride 1ΣC∞v
36 KH+ Potassium hydrogen cation 2ΣC∞v
37 CuH Copper monohydride 1ΣC∞v
38 Be Beryllium atom 1SKh
39 Be- Beryllium atom anion 2PKh
40 Be+ Beryllium atom cation 2SKh
41 Mg Magnesium atom 1SKh
42 Mg- Magnesium atom anion 2PKh
43 Mg+ Magnesium atom cation 2SKh
44 Ca Calcium atom 1SKh
45 Ca- Calcium atom anion 2DKh
46 Ca+ Calcium atom cation 2SKh
47 Zn Zinc atom 1SKh
48 BeH beryllium monohydride 2ΣC∞v
49 BeH- berylium monohydride anion 1ΣC∞v
50 BeH+ beryllium monohydride cation 1ΣC∞v
51 MgH magnesium monohydride 2ΣC∞v
52 MgH- magnesium monohydride anion 1ΣC∞v
53 MgH+ magnesium monohydride cation 1ΣC∞v
54 CaH Calcium monohydride 2ΣC∞v
55 CaH+ Calcium monohydride cation 2ΣC∞v
56 TiH Titanium monohydride 4ΦC∞v
57 ZnH Zinc monohydride 2ΣC∞v
58 ZnH+ Zinc, protonated   
59 BeH2 beryllium dihydride 1ΣgD∞h
60 BeH2+ Beryllium dihydride cation 2ΣC∞v
61 BeH2+ Beryllium dihydride cation 2ΣuD∞h
62 BeH2+ Beryllium dihydride cation   
63 MgH2 magnesium dihydride 1ΣgD∞h
64 CaH2 Calcium Hydride 1ΣgD∞h
65 ZnH2 Zinc hydride 1ΣgD∞h
66 B Boron atom 2PKh
67 B Boron atom 4PKh
68 B- Boron atom anion 3PKh
69 B+ Boron atom cation 1SKh
70 Al Aluminum atom 2PKh
71 Al- Aluminum atom anion 3PKh
72 Al+ Aluminum atom cation 1SKh
73 Sc Scandium atom 2DKh
74 Sc+ Scandium cation 3DKh
75 Ga Gallium atom 2P 
76 Ga- Gallium atom anion 3POh
77 Ga+ Gallium atom cation 1S 
78 BH Boron monohydride 1ΣC∞v
79 BH Boron monohydride 3ΠC∞v
80 BH- boron monohydride anion 2ΠC∞v
81 BH- boron monohydride anion 4ΣC∞v
82 BH+ boron monohydride cation 2ΣC∞v
83 AlH aluminum monohydride 1ΣC∞v
84 AlH- aluminum monohydride anion 2ΠC∞v
85 AlH+ aluminum monohydride cation 2ΣC∞v
86 ScH Scandium monohydride 1ΣC∞v
87 ScH+ Scandium monohydride cation 2ΣC∞v
88 GaH Gallium monohydride 1ΣC∞v
89 GaH+ Gallium monohydride cation 2ΣC∞v
90 BH2 boron dihydride 2A1C2v
91 BH2- boron dihydride anion 3B1C2v
92 BH2- boron dihydride anion 1A1C2v
93 BH2+ Boron dihydride cation 1ΣgD∞h
94 AlH2 aluminum dihydride 2A1C2v
95 AlH2- aluminum dihydride anion 1A1C2v
96 AlH2+ aluminum dihydride cation 1ΣgD∞h
97 BH3 boron trihydride 1A1'D3h
98 BH3- boron trihydride anion 2A2"D3h
99 BH3+ boron trihydride cation 2E'D3h
100 BH3+ boron trihydride cation 2B2C2v
101 BH3+ boron trihydride cation  C2v
102 AlH3 aluminum trihydride 1A1'D3h
103 AlH3- aluminum trihydride anion 2A2"D3h
104 AlH3- aluminum trihydride anion  C3v
105 AlH3+ aluminum trihydride cation 2ED3h
106 AlH3+ aluminum trihydride cation 2A1C2v
107 ScH3 Scandium trihydride 1A1'D3h
108 ScH3 Scandium trihydride 1A1C3v
109 GaH3 Gallium trihydride 1A1'D3h
110 BH4 borohydride 2B2C2v
111 BH4- borohydride anion 1A1Td
112 AlH4- Aluminum tetrahydride anion 1A1Td
113 C Carbon atom 3P0Kh
114 C Carbon atom 3P1Kh
115 C- Carbon atom anion 4SKh
116 C- Carbon atom anion 2DKh
117 C+ Carbon atom cation 2PKh
118 Si Silicon atom 3PKh
119 Si Silicon atom 1SKh
120 Si- Silicon atom anion 4SKh
121 Si+ Silicon atom cation 2PKh
122 Ti Titanium atom 3FKh
123 Ge Germanium atom 3PKh
124 Ge- Germanium anion 4SKh
125 Ge+ Germanium cation 2PKh
126 CH Methylidyne 2Π1/2C∞v
127 CH Methylidyne 4Σ-C∞v
128 CH- methylidyne anion 3ΣC∞v
129 CH+ Methylidyne cation 1ΣC∞v
130 SiH Silylidyne 2ΠC∞v
131 SiH- silicon monohydride anion 3ΣC∞v
132 SiH+ silicon monohydride cation 1ΣC∞v
133 GeH germylidene 2ΠC∞v
134 GeH+ Germaniun monohyrdide cation 1ΣC∞v
135 CH2 Methylene 3B1C2v
136 CH2 Methylene 3ΣGD∞h
137 CH2 Methylene 1A1C2v
138 CH2- methylene anion 2B1C2v
139 CH2+ methylene cation 2A1C2v
140 CH2+ methylene cation 2ΠD∞h
141 SiH2 silicon dihydride 1A1C2v
142 SiH2 silicon dihydride 3B1C2v
143 SiH2- silicon dihydride anion 2B1C2v
144 SiH2+ silicon dihydride cation 2A1C2v
145 GeH2 germylene 1A1C2v
146 GeH2- germylene anion 2B1C2v
147 CH3 Methyl radical 2A1D3h
148 CH3- methyl anion 1A1C3v
149 CH3+ methyl cation 1A1'D3h
150 SiH3 Silyl radical 2A1C3v
151 SiH3- Silyl anion 1A1C3v
152 SiH3+ Silyl cation 1A1'D3h
153 GeH3 Germyl radical 2A1C3v
154 GeH3+ germyl cation 1A1'D3h
155 CD4 methane-d4 1A1Td
156 CH2D2 methane-d2 1A1C2v
157 CH3D methane-d 1A1C3v
158 CH4 Methane 1A1Td
159 CH4- Methane anion 2A1Td
160 CH4- Methane anion 2A1C3v
161 CH4+ Methane cation 2B1C2v
162 CH4+ Methane cation 2T2Td
163 CH4+ Methane cation 2B2D2d
164 CHD3 methane-d3 1A1C3v
165 SiH2D2 silane-d2   
166 SiH4 Silane 1A1Td
167 GeH4 Germane 1A1Td
168 SiH5+ Silane, protonated   
169 N Nitrogen atom 4SKh
170 N- Nitrogen atom anion 3SKh
171 N+ Nitrogen atom cation 3PKh
172 P Phosphorus atom 4SKh
173 P- Phosphorus atom anion 3PKh
174 P+ Phosphorus atom cation 3PKh
175 V Vanadium atom 4FKh
176 V+ Vanadium atom cation 5DKh
177 As Arsenic atomic 4SKh
178 As- Arsenic anion 3PKh
179 As+ Arsenic cation 3PKh
180 NH Imidogen 3Σ-C∞v
181 NH Imidogen 1Σ+C∞v
182 NH- Imidogen anion 2ΠC∞v
183 NH+ imidogen cation 2ΠC∞v
184 PH phosphorus monohydride 3Σ-C∞v
185 PH phosphorus monohydride 1ΔC∞v
186 PH- phosphorus monohydride anion 2ΠC∞v
187 PH+ phosphorus monohydride cation 2ΠC∞v
188 AsH Arsenic monohydride 3ΣC∞v
189 AsH Arsenic monohydride 1ΣC∞v
190 AsH+ Arsenic monohydride cation 2ΠC∞v
191 ND2 Amidogen-d2 2B1C2v
192 NH2 Amino radical 2B1C2v
193 NH2- amino anion 1A1C2v
194 NH2+ Amino cation 3B1C2v
195 NH2+ Amino cation 1A1C2v
196 PH2 Phosphino radical 2B1C2v
197 PH2- Phosphino anion 1A1C2v
198 PH2+ Phosphino cation 1A1C2v
199 AsH2 Arsenic dihydride 2A1C2v
200 AsH2+ Arsenic dihydride cation 1A1C2v
201 ND3 Ammonia-d3 1A1C3v
202 NH3 Ammonia 1A1C3v
203 NH3- Ammonia anion 2A1C3v
204 NH3+ ammonia cation 2A2"D3h
205 PH3 Phosphine 1A1C3v
206 PH3+ Phosphine cation 2A1C3v
207 AsH3 Arsine 1A1C3v
208 AsH3+ Arsine cation 2A1C3v
209 AsH4+ Arsonium   
210 NH4 Ammonium radical   
211 NH4+ ammonium cation 1A1Td
212 PH4 Phosphoranyl radical   
213 PH4+ phosphonium cation   
214 O Oxygen atom 3SKh
215 O- Oxygen atom anion 2PKh
216 O+ Oxygen atom cation 4SKh
217 S Sulfur atom 3PKh
218 S Sulfur atom   
219 S- Sulfur atom anion 2PKh
220 S+ Sulfur atom cation 4SKh
221 Se Selenium atom 3PKh
222 Se- Selenium atom anion 2PKh
223 Se+ Selenium atom cation 4SKh
224 DO Hydroxyl-d 2ΠC∞v
225 OH Hydroxyl radical 2ΠC∞v
226 OH- hydroxide anion 1ΣC∞v
227 OH+ hydoxyl cation 3ΣC∞v
228 OH+ hydoxyl cation 1ΣC∞v
229 DS Mercapto-d 2ΠC∞v
230 HS Mercapto radical 2ΠC∞v
231 HS- mercapto anion 1ΣC∞v
232 HS+ sulfur monohydride cation 3ΣC∞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 LiNH2 lithium amide   
495 HBNH Boranimine 1ΣC∞v
496 CNH2 Aminomethylidyne radical 2B2C2v
497 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
498 H2CN Dihydrogen cyanide radical 2B2C2v
499 H2CN+ hydrocyanonium cation 1A1C2v
500 HCNH methyleneazane 2A'CS cis
501 HCNH methyleneazane 2A'CS trans
502 HCNH+ N-protonated HCN 1ΣC∞v
503 H2NN Isodiazene   
504 N2H2 (E)-diazene 1AgC2h
505 N2H2 (Z)-Diazene 1A1C2v
506 N2H2+ trans-diazene cation 2AGC2h
507 CH2NH Methanimine 1A'Cs
508 CH2NH+ Methanimine cation   
509 CHNH2 aminomethylene   
510 CHNH2+ Aminocarbene cation   
511 CH2PH Phosphaethene 1A'Cs
512 BH2NH2 Boranamine   
513 CH2NH2+ methyleneamine cation 1A1C2v
514 N2H4 Hydrazine 1AC2
515 N2H4+ hydrazine cation 2AGC2h
516 P2H4 Diphosphine 1AC2
517 CH3NH2 methyl amine 1A'Cs
518 CH3NH2+ methyl amine cation 2A'Cs
519 CH3PH2 Methyl phosphine 1A'Cs
520 SiH3NH2 Silane, amino   
521 N2H5+ protonated hydrazine 1A'Cs
522 BH3PH3 borane phosphine   
523 BH3NH3 borane ammonia 1A1C3v
524 CH3NH3 methyl ammonium radical 2A1C3v
525 CH3NH3+ protonated methylamine 1A1C3v
526 CH3PH3+ methyl phosphine, protonated 1A1C3v
527 NH3NH3 Ammonia Dimer 1AgC2h
528 NH3NH3 Ammonia Dimer 1A'Cs
529 N2H7+ ammonia ammonium dimer   
530 LiO lithium oxide 2ΣC∞v
531 LiO- lithium oxide anion 1ΣC∞v
532 LiO- lithium oxide anion 3ΣC∞v
533 LiO+ lithium oxide cation 3ΣC∞v
534 LiO+ lithium oxide cation 1ΣC∞v
535 LiS Lithium monosulfide 2ΠC∞v
536 LiS+ Lithium sulfide cation 3ΣC∞v
537 NaO sodium monoxide 2ΣC∞v
538 NaO- sodium oxide anion 1ΣC∞v
539 NaO+ sodium oxide cation 3ΣC∞v
540 KO Potassium monoxide 2ΣC∞v
541 KO+ Potassium monoxide cation 3ΣC∞v
542 NaS Sodium sulfide 2ΠC∞v
543 LiSe Lithium monoselenide   
544 BeO beryllium oxide 1ΣC∞v
545 BeO- Beryllium monoxide anion 2ΣC∞v
546 BeO+ Beryllium monoxide cation 2ΠC∞v
547 BeS beryllium sulfide 1ΣC∞v
548 MgO magnesium oxide 1Σ+C∞v
549 MgO- magnesium oxide anion 2ΣC∞v
550 MgO+ magnesium oxide cation 2ΠC∞v
551 CaO Calcium monoxide 1ΣC∞v
552 MgS magnesium sulfide 1ΣC∞v
553 MgS- magnesium sulfide anion 2ΣC∞v
554 MgS+ magnesium sulfide cation 2ΠC∞v
555 CaS Calcium sulfide 1ΣC∞v
556 ZnO zinc monoxide 1ΣC∞v
557 ZnS Zinc sulfide 1Σ+C∞v
558 BeS- Beryllium monosulfide anion 2ΣC∞v
559 BeS+ Beryllium monosulfide cation 2ΠC∞v
560 BO boron monoxide 2ΣC∞v
561 BO- boron monoxide anion 1ΣC∞v
562 AlO Aluminum monoxide 2ΣC∞v
563 AlO- Aluminum monoxide anion 1ΣC∞v
564 AlO+ aluminum monoxide cation 1ΣC∞v
565 BS boron sulfide 2ΣC∞v
566 BS- boron monosulfide anion 1ΣC∞v
567 BS+ boron monosulfide cation 1ΣC∞v
568 AlS Aluminum sulfide 2ΣC∞v
569 AlS- aluminum monosulfide anion 1ΣC∞v
570 AlS+ aluminum monosulfide cation 1ΣC∞v
571 ScO Scandium monoxide 2ΣC∞v
572 GaO Gallium monoxide 2ΣC∞v
573 GaS Gallium monosulfide   
574 BO+ boron monoxide cation 1ΣC∞v
575 CO Carbon monoxide 1ΣC∞v
576 CO Carbon monoxide 3ΠC∞v
577 CO- carbon monoxide anion 2ΠC∞v
578 CO+ carbon monoxide cation 2ΣC∞v
579 CS carbon monosulfide 1ΣC∞v
580 CS- carbon monosulfide anion 2ΠC∞v
581 CS+ carbon monosulfide cation 2ΣC∞v
582 SiO Silicon monoxide 1ΣC∞v
583 SiO- silicon monoxide anion 2ΠC∞v
584 SiO+ silicon monoxide cation 2ΣC∞v
585 SiS silicon monosulfide 1ΣC∞v
586 SiS- silicon monosulfide anion 2ΠC∞v
587 SiS+ silicon monosulfide cation 2ΣC∞v
588 TiO Titanium monoxide 3ΔC∞v
589 CSe Carbon monoselenide 1ΣC∞v
590 CSe- Carbon monoselenide anion 2ΠC∞v
591 CSe+ Carbon monoselenide cation 2ΣC∞v
592 GeO Germanium monoxide 1ΣC∞v
593 GeO+ Germanium monoxide cation 2ΣC∞v
594 GeS Germanium monosulfide 1ΣC∞v
595 SiSe Silicon Monoselenide   
596 SiSe+ Silicon Monoselenide cation   
597 GeSe Germanium monoselenide   
598 NO Nitric oxide 2ΠC∞v
599 NO- nitric oxide anion 3ΣC∞v
600 NO- nitric oxide anion 1ΔC∞v
601 NO+ nitric oxide cation 1ΣC∞v
602 NS Mononitrogen monosulfide 2ΠC∞v
603 NS- nitrogen sulfide anion 3ΣC∞v
604 NS- nitrogen sulfide anion 1ΣC∞v
605 NS+ nitrogen sulfide cation 1ΣC∞v
606 PO Phosphorus monoxide 2ΠC∞v
607 PO- phosphorus monoxide anion 3ΣC∞v
608 PO+ phosphorus monoxide cation 1ΣC∞v
609 PS phosphorus sulfide 2ΣC∞v
610 PS- phosphorus monosulfide anion 3ΣC∞v
611 PS- phosphorus monosulfide anion 1ΣC∞v
612 PS+ phosphorus monosulfide cation 1ΣC∞v
613 VO Vanadium monoxide 4Σ- 
614 AsO Arsenic monoxide 2ΠC∞v
615 NSe Nitrogen monoselenide 2ΠC∞v
616 AsS Arsenic monosulfide 2ΠC∞v
617 PSe Phosphorus monoselenide 2ΠC∞v
618 AsSe Arsenic monoselenide 2ΠC∞v
619 O2 Oxygen diatomic 3ΣgD∞h
620 O2 Oxygen diatomic 1ΔgD∞h
621 O2- oxygen diatomic anion 2ΠD∞h
622 O2-- dioxygen dianion   
623 O2+ diatomic oxygen cation 2ΠgD∞h
624 SO Sulfur monoxide 3ΣC∞v
625 SO Sulfur monoxide 1ΣC∞v
626 SO- sulfur monoxide anion 2ΠC∞v
627 SO+ sulfur monoxide cation 2ΠC∞v
628 S2 Sulfur diatomic 3ΣgD∞h
629 S2 Sulfur diatomic 1ΣD∞h
630 S2- sulfur diatomic anion 2ΠD∞h
631 S2+ sulfur diatomic cation 2ΠD∞h
632 SeO Selenium monoxide 3ΣC∞v
633 SeO Selenium monoxide 1?C∞v
634 SeO- selenium monoxide anion 2ΠC∞v
635 SeO+ selenium monoxide cation 2ΠC∞v
636 SeS Selenium monosulfide 3ΣC∞v
637 SeS- selenium monosulfide anion 2ΠC∞v
638 SeS+ selenium monosulfide cation 2ΠC∞v
639 Se2 Selenium diatomic 3ΣgD∞h
640 Se2 Selenium diatomic 1Σg+D∞h
641 Se2- selenium diatomic anion 2ΠD∞h
642 Se2+ selenium diatomic cation 2ΠgD∞h
643 LiOH lithium hydroxide 1ΣC∞v
644 NaOH sodium hydroxide 1ΣC∞v
645 KOH Potassium hydroxide 1ΣC∞v
646 BeOH beryllium monohydroxide 2A'Cs
647 BeOH beryllium monohydroxide 2ΣC∞v
648 MgOH magnesium hydroxide 2A'Cs
649 CaOH Calcium monohydroxide 2Σ+C∞v
650 HBO Boron hydride oxide 1ΣC∞v
651 HBS hydrogen boron sulfide 1ΣC∞v
652 COH Hydroxymethylidyne   
653 COH+ Carbon Monoxide, protonated 1ΣC∞v
654 HCO Formyl radical 2A'Cs
655 HCO- formyl anion 1A'Cs
656 HCO+ Formyl cation 1ΣC∞v
657 HCS Thioformyl radical 2A'Cs
658 HCS- Thioformyl anion 1A'Cs
659 HCS+ Thioformyl cation 1ΣC∞v
660 HNO Nitrosyl hydride 1A'Cs
661 HNO- Nitrosyl hydride anion 2A"Cs
662 HNO+ Nitrosyl hydride cation 2A'Cs
663 NOH Hydroxyimidogen 3A"Cs
664 NOH+ O-protonated nitric oxide 2A'Cs
665 HNS Sulfur imide 1A'Cs
666 HNS- Sulfur imide anion 2ACs
667 HO2 Hydroperoxy radical 2A"Cs
668 HO2- Hydroperoxy anion 1A'Cs
669 HO2+ Hydroperoxy cation 3A"Cs
670 HO2+ Hydroperoxy cation 1A'Cs
671 HSO+ Sulfur Monoxide, S-protonated   
672 SOH Sulfur Hydroxide   
673 SOH+ Sulfur Monoxide, protonated   
674 HS2 Thiosulfeno radical 2A"Cs
675 H2CO Formaldehyde 1A1C2v
676 H2CO- formaldehyde anion 2A'Cs
677 H2CO- formaldehyde anion   
678 H2CO+ formaldehyde cation 2B2C2v
679 HOCH hydroxycarbene 1A'CS trans
680 HOCH hydroxycarbene 1A'CS cis
681 H2CS Thioformaldehyde 1A1C2v
682 H2CS- thioformaldehyde anion   
683 H2CS- thioformaldehyde anion   
684 H2CS+ thioformaldehyde cation 2B2C2v
685 H2CSe Selenoformaldehyde   
686 H2NO nitroxide 2B1C2v
687 H2NO nitroxide 2A'Cs
688 H2O2 Hydrogen peroxide 1AC2
689 H2O2 Hydrogen peroxide 1AgC2h
690 H2O2+ Hydrogen peroxide cation 2BgC2h
691 H2O2+ Hydrogen peroxide cation 2A1C2v
692 H2OO water oxide   
693 HOSH hydrogen thioperoxide   
694 H2S2 Disulfane 1AC2
695 H2S2+ hydrogen disulfide cation 2BgC2h
696 H2Se2 hydrogen diselenide   
697 CH2OH Hydroxymethyl radical 2AC1
698 CH2OH+ hydroxymethyl cation 1A'Cs
699 CH3O Methoxy radical 2A'C1
700 CH3O- methoxy anion 1A1C3v
701 CH3O+ Methoxy cation 3A1C3v
702 CH3S thiomethoxy 2A'C3v
703 H2CSH+ Thioformaldehyde, protonated 1A'Cs
704 NH2OH hydroxylamine 1A'Cs
705 NH2OH+ Hydroxylamine cation   
706 NH3O Ammonia Oxide 1A1C3v
707 H2POH Phosphinous acid 1A1'CS trans
708 H2POH Phosphinous acid 1A1'CS cis
709 H3PO Phosphine oxide 1A1C3v
710 NH2SH Thiohydroxylamine   
711 NH2SH Thiohydroxylamine   
712 NH3S sulfidoazane   
713 H3O2+ hydrogen peroxide, protonated 1A'Cs
714 CH3OH Methyl alcohol 1A'Cs
715 CH3OH- Methyl alcohol anion 2A'Cs
716 CH3OH- Methyl alcohol anion 2A'CS eclipsed
717 CH3OH+ Methyl alcohol cation 2A"Cs
718 CH3OH+ Methyl alcohol cation 2AC1
719 CH3SH Methanethiol 1A'Cs
720 CH3SH+ Methanethiol cation 2A"Cs
721 SiH3OH silanol   
722 CH3SeH Methane selenol 1A'Cs
723 NH2OH2+ protonated hydroxylamine   
724 NH3OH+ N-protonated hydroxylamine   
725 H2OH2O water dimer 1A'Cs
726 CH3OH2+ Methanol, protonated 1A'Cs
727 CH3SH2+ protonated methylsulfide 1A'Cs
728 H2ONH3 Water Ammonia Dimer 1A'C1
729 H5O2+ Dihydroxonium ion 1AC2
730 LiF lithium fluoride 1ΣC∞v
731 LiCl lithium chloride 1ΣC∞v
732 LiCl- lithium chloride anion 2ΣC∞v
733 LiCl+ lithium chloride cation 2ΠC∞v
734 NaF sodium fluoride 1ΣC∞v
735 NaF- sodium fluoride anion 2ΣC∞v
736 NaF+ sodium fluoride cation 2ΣC∞v
737 KF Potassium Fluoride 1ΣC∞v
738 NaCl Sodium Chloride 1ΣC∞v
739 NaCl- sodium chloride anion 2ΣC∞v
740 NaCl+ sodium chloride cation 2ΠC∞v
741 KCl Potassium Chloride 1ΣC∞v
742 CuF Copper monofluoride 1ΣC∞v
743 LiBr Lithium Bromide 1ΣC∞v
744 LiBr- lithium bromide anion 2ΣC∞v
745 LiBr+ lithium bromide cation 2ΠC∞v
746 CuCl Copper monochloride 1ΣC∞v
747 NaBr Sodium Bromide 1ΣC∞v
748 NaBr- sodium bromide anion 2ΣC∞v
749 NaBr+ sodium bromide cation 2ΠC∞v
750 KBr Potassium Bromide 1ΣC∞v
751 LiF- lithium fluoride anion 2ΣC∞v
752 LiF+ lithium fluoride cation 2ΠC∞v
753 BeF Beryllium monofluoride 2ΣC∞v
754 BeF- Beryllium monofluoride anion 1ΣC∞v
755 BeF+ Beryllium monofluoride cation 1ΣC∞v
756 BeCl beryllium monochloride 2ΣC∞v
757 MgF Magnesium monofluoride 2ΣC∞v
758 MgF- magnesium fluoride anion 1ΣC∞v
759 MgF+ magnesium fluoride cation 1ΣC∞v
760 CaF Calcium monofluoride 2ΣC∞v
761 MgCl magnesium monochloride 2ΣC∞v
762 MgCl- magnesium monochloride anion 1ΣC∞v
763 MgCl+ magnesium monochloride cation 1ΣC∞v
764 CaCl calcium monochloride 2ΣC∞v
765 TiCl Titanium Monochloride 4ΣC∞v
766 ZnF Zinc monofluoride 2ΣC∞v
767 ZnCl Zinc monochloride 2ΣC∞v
768 CaBr Calcium monobromide   
769 BeCl- beryllium monochloride anion 1ΣC∞v
770 BeCl+ beryllium monochloride cation 1ΣC∞v
771 BF Boron monofluoride 1ΣC∞v
772 BF- Boron monofluoride anion 2ΠC∞v
773 BF+ Boron monofluoride cation 2ΣC∞v
774 AlF Aluminum monofluoride 1Σ+C∞v
775 AlF- Aluminum monofluoride anion 2ΠC∞v
776 AlF+ Aluminum monofluoride cation 2ΣC∞v
777 BCl boron monochloride 1ΣC∞v
778 BCl- boron monochloride anion 2ΠC∞v
779 BCl+ boron monochloride cation 2ΣC∞v
780 AlCl Aluminum monochloride 1ΣC∞v
781 AlCl- aluminum monochloride anion 2ΠC∞v
782 AlCl+ aluminum monochloride cation 2ΣC∞v
783 ScF Scandium monofluoride 1ΣC∞v
784 BBr Boron monobromide 1ΣC∞v
785 GaF Gallium monofluoride 1ΣC∞v
786 GaF+ Gallium monofluoride cation 2ΣC∞v
787 AlBr Aluminum monobromide   
788 GaCl Gallium monochloride 1ΣGC∞v
789 GaCl+ Gallium monochloride cation 2ΣC∞v
790 GaBr Gallium monobromide   
791 CF Fluoromethylidyne 2ΠC∞v
792 CF- carbon monofluoride anion 3ΣC∞v
793 CF- carbon monofluoride anion 1ΣC∞v
794 CF+ carbon monofluoride cation 1ΣC∞v
795 CCl carbon monochloride 2ΠC∞v
796 CCl- carbon monochloride anion 3ΣC∞v
797 CCl+ carbon monochloride cation 1ΣC∞v
798 SiF silicon monofluoride 2ΠC∞v
799 SiF- silicon monofluoride anion 3ΣC∞v
800 SiF+ silicon monofluoride cation 1ΣC∞v
801 SiCl Clorosilylidyne 2ΠC∞v
802 SiCl- silicon monochloride anion 3ΣC∞v
803 SiCl+ silicon monochloride cation 1ΣC∞v
804 CBr Carbon monobromide 2ΠC∞v
805 GeF Germanium monofluoride 2ΠC∞v
806 GeF+ Germanium monofluoride cation 1ΣC∞v
807 GeCl Germanium monochloride 2ΠC∞v
808 GeCl+ Germanium monochloride cation   
809 SiBr Silicon monobromide 2ΠC∞v
810 SiBr+ Silicon monobromide cation   
811 NF nitrogen fluoride 3ΣC∞v
812 NF nitrogen fluoride 1ΣC∞v
813 NF- nitrogen monofluorine anion 2ΠC∞v
814 NF+ nitrogen monofluoirde cation 2ΠC∞v
815 NCl nitrogen monochloride 3ΣC∞v
816 NCl nitrogen monochloride 1ΣC∞v
817 NCl- nitrogen monochloride anion 2ΠC∞v
818 NCl+ nitrogen monochloride cation 2ΠC∞v
819 PF phosphorus monofluoride 3ΣC∞v
820 PF phosphorus monofluoride 1ΔC∞v
821 PF- phosphorus monofluoride anion 2ΠC∞v
822 PF+ phosphorus monofluoride cation 2ΠC∞v
823 PCl phosphorus chloride 3ΣC∞v
824 PCl phosphorus chloride 1ΣC∞v
825 PCl- phosphorus monochloride anion 2ΠC∞v
826 PCl+ phosphorus monochloride cation 2ΠC∞v
827 AsF Arsenic monofluoride 3ΣC∞v
828 AsF Arsenic monofluoride 1ΔC∞v
829 NBr nitrogen monobromide 3Σ-C∞v
830 AsCl Arsenic monochloride 3ΣC∞v
831 PBr Phosphorus monobromide   
832 FO Oxygen monofluoride 2ΠC∞v
833 FO- flourine oxide anion 1ΣC∞v
834 FO+ fluorine monoxide cation 3ΣC∞v
835 ClO Monochlorine monoxide 2ΠC∞v
836 ClO- chlorine monoxide anion 1ΣC∞v
837 ClO+ chlorine monoxide cation 3ΣC∞v
838 ClO+ chlorine monoxide cation 1ΣC∞v
839 SF Monosulfur monofluoride 2ΠC∞v
840 SF- sulfur monofluoride anion 1ΣC∞v
841 SF+ sulfur monofluoride cation 3ΣC∞v
842 SF+ sulfur monofluoride cation 1ΣC∞v
843 SCl sulfur monochloride 2ΠC∞v
844 SCl- sulfur monochloride anion 1ΣC∞v
845 SCl+ sulfur monochloride cation 3ΣgC∞v
846 SCl+ sulfur monochloride cation 1ΣC∞v
847 BrO Bromine monoxide 2ΠC∞v
848 BrO- Bromine monoxide anion 1ΣC∞v
849 BrO+ Bromine monoxide cation   
850 SeF Selenium monofluoride 2ΠC∞v
851 SBr Sulfur monobromide radical   
852 SBr+ Sulfur monobromide cation   
853 SeCl Selenium monochloride 2ΠC∞v
854 SeBr Selenium monobromide   
855 BrCl Bromine monochloride 1ΣC∞v
856 F2 Fluorine diatomic 1ΣgD∞h
857 F2- flourine diatomic anion 2ΣuD∞h
858 F2+ flourine diatomic cation 2ΠgD∞h
859 ClF Chlorine monofluoride 1Σ+C∞v
860 ClF- clorine monofluoride anion 2ΣC∞v
861 ClF+ clorine monofluoride cation 2ΠC∞v
862 Cl2 Chlorine diatomic 1ΣgD∞h
863 Cl2- chlorine diatomic anion 2ΣuD∞h
864 Cl2+ chlorine diatomic cation 2ΠgD∞h
865 BrF Bromine monofluoride 1ΣC∞v
866 BrF- bromine fluoride anion 2ΣC∞v
867 BrF+ bromine fluoride cation 2ΠC∞v
868 BrCl- bromine chloride anion 2ΣC∞v
869 BrCl+ bromine chloride cation 2ΠC∞v
870 Br2 Bromine diatomic 1ΣgD∞h
871 Br2- bromine diatomic anion 2ΣuD∞h
872 Br2+ bromine diatomic cation 2ΠgD∞h
873 HCF Fluoromethylene 1A'Cs
874 HCF Fluoromethylene 3A"Cs
875 HCCl Chloromethylene 1A'Cs
876 HCCl Chloromethylene 3A"Cs
877 HSiF fluorosilylene   
878 HSiCl Chlorosilylene   
879 HSiBr monobromosilylene   
880 CHBr bromomethylene 1A'Cs
881 CHBr bromomethylene 3A"Cs
882 HOF Hypofluorous acid 1A'Cs
883 DOCl Hypochlorous acid-d 1A'Cs
884 HOCl hypochlorous acid 1A'Cs
885 HOCl+ hypochlorous acid cation   
886 HOBr Hypobromous acid 1A'Cs
887 HOBr+ Hypobromous acid cation 2A"Cs
888 F2H+ Fluorine, protonated 1A'Cs
889 FHF- Hydrogen difluoride anion 1ΣgD∞h
890 ClFH+ Chlorine fluoride, F-protonated   
891 FClH+ Chlorine fluoride, Cl-protonated   
892 Cl2H+ Chlorine, protonated 1A'Cs
893 CH2Br bromomethyl radical 2A'Cs
894 CH2Br bromomethyl radical   
895 CH2F fluoromethyl radical 2ACs
896 CH2F+ fluoromethyl cation   
897 CH2Cl+ chloromethyl cation   
898 CH2Cl chloromethyl radical 2A'Cs
899 CH2Cl chloromethyl radical 2B1C2v
900 NH2F monofluoroamine 1A'Cs
901 NH2Cl chloramine 1A'Cs
902 H2F2 Hydrogen fluoride dimer 1AgCs
903 CH3F+ methyl fluoride cation   
904 CD3F methylfluoride-d3 1A1C3v
905 CH3F Methyl fluoride 1A1C3v
906 CD3Cl methyl chloride d3 1A1C3v
907 CH3Cl Methyl chloride 1A1C3v
908 CH3Cl+ Methyl chloride cation   
909 SiH3F monofluorosilane 1A1C3v
910 SiH3Cl chlorosilane 1A1C1
911 CH3Br methyl bromide 1A1C3v
912 GeH3F monofluorogermane   
913 GeH3Cl monochlorogermane   
914 SiH3Br bromosilane 1A1C3v
915 NH3Cl+ protonated monochloroammonia   
916 CH3ClH+ methyl chloride, protonated   
917 NH4Cl Ammonium chloride   
918 LiNe+ Lithium Neon cation   
919 Ne2 Neon diatomic 1ΣgD∞h
920 Ne2+ Neon diatomic cation 2ΣuD∞h
921 Ar2 Argon diatomic 1SgD∞h
922 Ar2+ Argon diatomic cation 2ΣuD∞h
923 Li3 Lithium trimer 2B2C2v
924 Li3+ Lithium trimer cation 1A1'D3h
925 C3 carbon trimer 1ΣgD∞h
926 C3 carbon trimer 1A1C2v
927 C3+ carbon trimer cation 2ΣuD∞h
928 SiC2 Silicon dicarbide   
929 C3H3 cyclopropenyl radical 2A'Cs
930 C3H3 Propargyl radical 2B1Cs
931 C3H3- Propargyl anion 1A'Cs
932 C3H3+ cyclopropenyl cation 1A1D3h
933 C3H3+ Propargyl cation 1A1C2v
934 C3H4 cyclopropene 1A1C2v
935 CH2CCH2 allene 1A1D2d
936 CH3CCH propyne 1A'C3v
937 C3H5 Allyl radical 2A2C2v
938 C3H5+ Allyl cation 1A1C2v
939 CH3CHCH 1-propenyl radical 2A'Cs
940 Zn(CH3)2 dimethyl zinc 1A1'D3h
941 C3H6 Cyclopropane 1A1'D3h
942 CH2CHCH3 Propene 1A'Cs
943 C3H7 n-Propyl radical 2A"C1
944 C3H7+ cyclopropane, protonated   
945 CH3CHCH3 Isopropyl radical 2AC2
946 CH3CHCH3+ Isopropyl cation 1AC2
947 C3H8 Propane 1A1C2v
948 SiH2(CH3)2 dimethylsilane 1A1C2v
949 Si3H8 trisilane   
950 LiCN lithium cyanide 1ΣC*V LiCN
951 LiCN lithium cyanide 1A'Cs
952 LiCN lithium cyanide 1ΣC*V LiNC
953 NaCN Sodium Cyanide 1ΣC∞v
954 NaCN Sodium Cyanide 1ACs
955 NaCN Sodium Cyanide 1ΣC∞v
956 KCN Potassium cyanide 1ΣC∞v
957 KCN Potassium cyanide 1ΣC∞v
958 KCN Potassium cyanide 1A'Cs
959 ZnCN Zinc monocyanide 2ΣC∞v
960 ZnNC Zinc isocyanide 2ΣC∞v
961 AlCN Aluminum monocyanide   
962 AlNC Aluminum isocyanide   
963 CN2 3H-Diazirin-3-ylidene 1A1C2v
964 CNN Diazocarbene   
965 NCN Cyanoimidogen 3ΣgD∞h
966 NCN Cyanoimidogen 1ΣgD∞h
967 N3 azide radical 2ΠgD∞h
968 N3- azide anion 1ΣGD∞h
969 N3+ azide cation 3ΣgD∞h
970 N3+ azide cation 3ΣC∞v
971 HCCN cyanomethylene 3A"Cs
972 HCCN cyanomethylene 3ΣC∞v
973 HCCN cyanomethylene   
974 HN3 hydrogen azide 1A'Cs
975 HN3+ Hydrazoic acid cation   
976 HNCNH diiminomethane 1AC2
977 CH2N2 diazirine 1A1C2v
978 CH2NN diazomethane 1A1C2v
979 NH2CN cyanamide 1A'Cs
980 NH2CN cyanamide 1A1C2v
981 HNNNH+ 1,2-Triazadienium   
982 NH2NN+ hydrazoic acid, protonated   
983 CH3CN Acetonitrile 1A1C3v
984 CH3CN- acetonitrile anion 2EC3v
985 CH3CN- acetonitrile anion 2A'Cs
986 CH3CN+ Acetonitrile cation 2EC3v
987 CH3CN+ Acetonitrile cation 2A"Cs
988 CH3NC methyl isocyanide 1A1C3v
989 CHNCH2 2H-Azirine   
990 CHNHCH 1H-Azirine   
991 H2CCNH Ethenimine   
992 H2CNCH methyleneaminomethylene   
993 HCCNH2 Ethynamine   
994 HCNCH2+ 2H-Azirine cation   
995 HNCNH2+ diiminomethane, protonated 1A'Cs
996 NCNH3+ Cyanamide, protonated 1A1C3v
997 NH2CNH+ cyanamide, cn protonated   
998 NH3CN+ cyanamide, amine protonated   
999 CH2CHNH vinylazine 2A"CS cis
1000 CH2CHNH vinylazine 2A"CS trans
1001 CH3CHN methylmethaniminyl radical 2A'Cs
1002 NHCHNH2 aminomethanimine 1AC1
1003 C2H5N Aziridine 1A'C1
1004 CH2CHNH2 aminoethene 1AC1
1005 CH2NCH3 N-methylmethanimine 1A'Cs
1006 CH3CHNH ethanimine 1A'CS NH up
1007 CH3CHNH ethanimine 1A'CS NH down
1008 C2H5NH+ Protonated Aziridine 1A1C2v
1009 C2H6N+ aziridine, protonated 1A1C2v
1010 NH2CH2NH2 diaminomethane 1A1C2v
1011 CH3CH2NH2 Ethylamine 1A'Cs
1012 CH3CH2NH2 Ethylamine   
1013 CH3NHCH3 Dimethylamine 1A'Cs
1014 CH3PHCH3 dimethylphosphine 1A'Cs
1015 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1016 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1017 Li2O dilithium oxide 1ΣgD∞h
1018 Li2O+ dilithium oxide cation 2ΠD∞h
1019 Li2S dilithium sulfide 1ΣGD∞h
1020 Li2S dilithium sulfide 1A1C2v
1021 Na2O disodium monoxide 1ΣgLinear
1022 Na2O disodium monoxide 1A1C2v
1023 Na2S Sodium sulfide   
1024 Na2S Sodium sulfide   
1025 LiO2 Lithium dioxide   
1026 NaO2 Sodium superoxide   
1027 CCO Dicarbon monoxide 3ΣC∞v
1028 CCO Dicarbon monoxide 1ΠC∞v
1029 CNO- fulminate 1ΣC∞v
1030 NCO isocyanato radical 2ΠC∞v
1031 NCO- cyanate 1ΣC∞v
1032 SCN thiocyanato radical 2ΠC∞v
1033 SCN- thiocyanide anion 1ΣC∞v
1034 BO2 Boron dioxide 2A'D∞h
1035 BO2- Boron dioxide anion 1ΣgD∞h
1036 BO2+ Boron dioxide cation 3ΣgD∞h
1037 N2O Nitrous oxide 1ΣC∞v
1038 N2O- Nitrous oxide anion 2A'Cs
1039 N2O+ Nitrous oxide cation 2ΠC∞v
1040 NNS Nitrogen sulfide 1ΣC∞v
1041 PPO Phosphorus oxide phosphide 1ΣC∞v
1042 CO2 Carbon dioxide 1ΣgD∞h
1043 CO2- Carbon dioxide anion 2A1C2v
1044 CO2+ Carbon dioxide cation 2ΠgD∞h
1045 CO2+ Carbon dioxide cation 2ΠC∞v
1046 OCS Carbonyl sulfide 1ΣC∞v
1047 OCS+ Carbonyl sulfide cation 2ΠC∞v
1048 SiO2 silicon dioxide 1ΣgD∞h
1049 CS2 Carbon disulfide 1ΣgD∞h
1050 CS2- Carbon disulfide anion 2A1C2v
1051 CS2+ Carbon disulfide cation 2ΠD∞h
1052 TiO2 Titanium dioxide 1A1C2v
1053 SiS2 Silicon disulfide 1ΣGD∞h
1054 GeO2 Germanium dioxide 1ΣgD∞h
1055 OCSe Carbonyl selenide 1ΣC∞v
1056 SCSe Carbon sulfide selenide   
1057 GeS2 Germanium disulfide 1ΣGD∞h
1058 CSe2 Carbon diselenide 1A1D∞h
1059 NO2 Nitrogen dioxide 2A1C2v
1060 NO2- Nitrogen dioxide anion 1A1C2v
1061 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1062 NSO sulfinyl amidogen   
1063 PO2 Phosphorus dioxide 2A1C2v
1064 PO2- Phosphorus dioxide anion 1A1C2v
1065 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1066 SNO Nitrogen oxide sulfide   
1067 AsO2 Aresenic dioxide 2A1C2v
1068 O3 Ozone 1A1Cs
1069 O3- Ozone anion 2B1C2v
1070 O3+ Ozone cation 2A1C2v
1071 SO2 Sulfur dioxide 1A1C2v
1072 SO2- Sulfur dioxide anion 2B1C2v
1073 SO2+ Sulfur dioxide cation 2A1C2v
1074 SSO Disulfur monoxide 1A'Cs
1075 S3 Sulfur trimer 1A1C2v
1076 S3 Sulfur trimer   
1077 S3- Sulfur trimer anion 2B1C2v
1078 S3+ Sulfur trimer cation 2B2C2v
1079 SeO2 Selenium dioxide 1A1C2v
1080 SeO2+ Selenium dioxide cation 2A1C2v
1081 HCCO ketenyl radical 2ΠC∞v
1082 HCCO ketenyl radical 2A"Cs
1083 HCNO fulminic acid 1ΣC∞v
1084 HCNO fulminic acid 1A'Cs
1085 HNCO Isocyanic acid 1A'Cs
1086 HOCN cyanic acid 1A'Cs
1087 HNCS Isothiocyanic acid   
1088 HSCN thiocyanic acid 1A'Cs
1089 HCO2- formate anion 1A1C2v
1090 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1091 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1092 HCOO formate neutral radical 2A'Cs
1093 HOCO Hydrocarboxyl radical 1A'cis
1094 HOCO Hydrocarboxyl radical 1A'trans
1095 HOCO+ Hydrocarboxyl cation 1A'Cs
1096 HNO2 Nitrous acid 1A'Cs
1097 HNO2+ nitrous acid cation 2A'Cs
1098 O3H+ protonated ozone 1A'Cs
1099 O3H+ protonated ozone   
1100 SO2H+ protonated sulfur dioxide 1A'Cs
1101 C2H2O Oxirene 1A1C2v
1102 CH2CO Ketene 1A1C2v
1103 CH2CO+ Ketene cation 2B1C2v
1104 HCCOH ethynol 1A'Cs
1105 CH2CS Thioketene   
1106 Be(OH)2 Beryllium hydroxide   
1107 Be(OH)2 Beryllium hydroxide   
1108 Mg(OH)2 Magnesium dihydroxide 1AC2
1109 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1110 NH2NO Nitrosamide 1AC1
1111 CH2O2 Dioxirane 1A1C2v
1112 H2COO Dioxymethyl radical 2A'Cs
1113 H2COO+ dioxymethyl cation 2A'Cs
1114 HCOOH Formic acid 1A'Cs
1115 HCOOH Formic acid   
1116 H2O3 Hydrogen trioxide 1AC2
1117 HSSSH trisulfane 1AC2
1118 HSSSH trisulfane 1A'Cs
1119 NaOCH3 Sodium methoxide 1A1C3v
1120 CH2BOH hydroxy(methylene)borane 1A'Cs
1121 BH3CO Borane carbonyl 1A1C3v
1122 CH3BO Borane, methyloxo- 1A1C3v
1123 CH2CHO Vinyloxy radical 2A"Cs
1124 CH2COH+ ketene, protonated   
1125 CH3CO Acetyl radical 2A'Cs
1126 CH3CO+ acetyl cation 1A1C3v
1127 CH2NOH formaldoxime 1A'Cs
1128 CH3NO nitrosomethane 1A'Cs
1129 CHONH2 formamide 1A'Planar
1130 CHONH2 formamide 1ANon-Planar
1131 CNOH3 1,2-oxaziridine 1AC1
1132 HOCHNH hydroxymethylimine 1A'CS H all up
1133 HOCHNH hydroxymethylimine 1A'CS OH down
1134 HOCHNH hydroxymethylimine 1A'CS CH up
1135 CHSNH2 thioformamide   
1136 NHCHSH Methanimidothioic acid   
1137 CH2OOH CH2OOH radical 2AC1
1138 CH3OO methylperoxy radical 2A"Cs
1139 CH3OO- methylperoxy anion 1A'Cs
1140 CH3OO+ methylperoxy cation 1A'Cs
1141 C2H4O Ethylene oxide 1A1C2v
1142 C2H4O+ ethylene oxide cation   
1143 CH2CHOH ethenol 1A'Cs
1144 CH3CHO Acetaldehyde 1A'Cs
1145 CH3CHO+ acetaldehyde cation   
1146 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1147 C2H4S Thiirane 1A1C2v
1148 CH2CHSH Ethenethiol   
1149 CH3CHS Thioacetaldehyde 1A'C1
1150 H2CONH2+ protonated formamide 1A'Cs
1151 NH2CHOH+ Formamide, O-protonated   
1152 CH2(OH)2 methanediol 1AC2
1153 CH3OOH Methyl peroxide 1AC1
1154 CH3SSH Hydrogen methyl disulfide   
1155 HSCH2SH Methanedithiol   
1156 H2OH2CO water formaldehyde dimer 1AC1
1157 C2H4OH+ ethylene oxide, protonated 1A'Cs
1158 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1159 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1160 CH3CH2O Ethoxy radical 2A'Cs
1161 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1162 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1163 CH3OCH2 methoxymethyl radical 2AC1
1164 NH2CH2OH aminomethanol   
1165 CH3CH2OH Ethanol 1A'Cs
1166 CH3OCH3 Dimethyl ether 1A1C2v
1167 CH3CH2SH ethanethiol 1A'Cs
1168 CH3CH2SH ethanethiol 1AC1
1169 CH3SCH3 Dimethyl sulfide 1A1C2v
1170 CH3SCH3+ dimethyl sulfide cation   
1171 CH3SeCH3 dimethylselenide 1A1C2v
1172 CH3OHH2O methanol water dimer 1A'C1
1173 H2OCH3OH water methanol dimer 1AC1
1174 CuF2 Copper difluoride 2ΠgD∞h
1175 ZnF2 Zinc difluoride 1ΣGD∞h
1176 CNF iso cyanogen fluoride 1ΣC∞v
1177 FCN Cyanogen fluoride 1ΣC∞v
1178 ClCN chlorocyanogen 1ΣC∞v
1179 BrCN Cyanogen bromide 1ΣC∞v
1180 FBO Boron monofluoride monoxide   
1181 BeF2 Beryllium fluoride 1ΣgD∞h
1182 MgF2 Magnesium fluoride 1ΣgD∞h
1183 BeCl2 Beryllium chloride 1ΣgD∞h
1184 MgCl2 Magnesium dichloride 1ΣgC2v
1185 CaCl2 Calcium Chloride 1ΣgD∞h
1186 ZnCl2 Zinc dichloride 1ΣGD∞h
1187 BeBr2 Beryllium bromide   
1188 CaBr2 Calcium dibromide   
1189 CaF2 Calcium difluoride 1ΣgC2v
1190 FCO Carbonyl fluoride 2A'Cs
1191 FCO+ Carbonyl fluoride cation 1ΣC∞v
1192 ClCO carbonyl monochloride 2A'Cs
1193 BF2 Boron difluoride radical 2A1C2v
1194 FNO Nitrosyl fluoride 1A'Cs
1195 ClNO Nitrosyl chloride 1A'Cs
1196 FNS Thionitrosyl fluoride 1A'Cs
1197 FSN Thiazyl fluoride 1A'Cs
1198 OPCl Phosphorus oxychloride   
1199 BrNO Nitrosyl bromide 1A'Cs
1200 CF2 Difluoromethylene 1A1D∞h
1201 CF2 Difluoromethylene 3B1C2v
1202 CF2- Difluoromethylene anion 2B1C2v
1203 CF2+ Difluoromethylene cation 2A1C2v
1204 CFCl chlorofluoromethylene 1A'Cs
1205 SiF2 Silicon difluoride 1A1C2v
1206 SiF2 Silicon difluoride 3B1C2v
1207 SiF2+ Silicon difluoride cation 2A1C2v
1208 CCl2 dichloromethylene 1A1C2v
1209 CCl2- dichloromethylene anion 2B1C2v
1210 CCl2+ dichloromethylene cation 2A1C2v
1211 SiCl2 Dichlorosilylene 1A1C2v
1212 GeF2 Germanium difluoride 1A1C2v
1213 GeCl2 Germanium dichloride 1A1C2v
1214 CBr2 dibromomethylene 1A1C2v
1215 CBr2 dibromomethylene 3B1C2v
1216 FOO Dioxygen monofluoride radical 2A"Cs
1217 FOO+ Fluorine dioxide cation   
1218 ClOO chloroperoxy radical 2A"Cs
1219 ClOO+ chloroperoxy cation 1A'Cs
1220 OClO Chlorine dioxide 2B1D∞h
1221 OClO- Chlorine dioxide anion 1A'Cs
1222 OClO+ Chlorine dioxide cation 1A1C2v
1223 ClSO Sulfur chloride oxide 2A"Cs
1224 ClS2 Sulfur chloride 2A"Cs
1225 BrOO Bromine dioxide   
1226 OBrO Bromine dioxide radical 2B1C2v
1227 NF2 Difluoroamino radical 2B1C2v
1228 NF2+ Difluoroamino cation 1A1C2v
1229 PF2 Phosphorus difluoride   
1230 PF2+ Phosphorus difluoride cation   
1231 FClO chlorosyl fluoride 1A'Cs
1232 F2O Difluorine monoxide 1A1C2v
1233 ClOF Chlorine hypofluorite 1A'Cs
1234 SF2 sulfur difluoride 1A1C2v
1235 SF2- sulfur difluoride anion 2A'Cs
1236 SF2- sulfur difluoride anion 2ΠD∞h
1237 SF2+ sulfur difluoride cation 2B1C2v
1238 Cl2O Dichlorine monoxide 1A1C2v
1239 SCl2 Sulfur dichloride 1A1C2v
1240 SeF2 Selenium difluoride   
1241 BrOCl Bromine hypochlorite 1A'Cs
1242 SeCl2 Selenium Dichloride   
1243 SBr2 Sulfur dibromide   
1244 SeBr2 Selenium dibromide   
1245 BrOBr Bromine oxide 1A1C2v
1246 F3- trifluoride anion 1ΣgD∞h
1247 Cl3- trichloride anion 1ΣgD∞h
1248 Br3- tribromide anion   
1249 SFCl Sulfur chloride fluoride   
1250 HCCF Fluoroacetylene 1ΣC∞v
1251 HCCF+ fluoroacetylene cation 2ΠC∞v
1252 HCCCl Chloroacetylene 1ΣC∞v
1253 HCCBr bromoacetylene 1ΣC∞v
1254 HFCO formyl fluoride 1A'Cs
1255 HFCO+ formyl fluoride cation 2A'Cs
1256 COHCl Formyl chloride 1A'Cs
1257 COHBr Formyl bromide 1A'Cs
1258 BHF2 Difluoroborane 1A1C2v
1259 BHCl2 Borane, dichloro- 1A1C2v
1260 CHCl2 dichloromethyl radical 2B1C2v
1261 CHCl2 dichloromethyl radical 2A'Cs
1262 CHF2 difluoromethyl radical 2ACs
1263 CHF2+ difluoromethyl cation   
1264 CHFCl Chlorofluoromethyl radical   
1265 CHFCl+ Chlorofluoromethyl cation   
1266 CHCl2+ dichloromethyl cation   
1267 CHBr2 dibromomethyl radical   
1268 HOClO Chlorous acid 1AC1
1269 NHF2 difluoramine   
1270 NHCl2 dichloroamine   
1271 CH2F2 Methane, difluoro- 1A1C2v
1272 CH2FCl fluorochloromethane 1A'Cs
1273 SiH2F2 difluorosilane   
1274 CH2Cl2 Methylene chloride 1A1C2v
1275 CH2BrF Methane, bromofluoro- 1A'Cs
1276 CH2BrCl Methane, bromochloro- 1A'Cs
1277 CH2Br2 dibromomethane 1A1C2v
1278 SiH2Cl2 dichlorosilane 1A1C2v
1279 CH3MgBr Methyl Magnesium Bromide   
1280 CH2CHF Ethene, fluoro- 1A'Cs
1281 C2H3Cl Ethene, chloro- 1A'Cs
1282 C2H3Br vinyl bromide 1A'Cs
1283 CH2FOH fluoromethanol   
1284 CH3OCl methyl hypochlorite 1A'Cs
1285 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1286 CHClCH3 1-chloroethyl radical 2AC1
1287 C2H5F fluoroethane 1A'Cs
1288 CH3CH2Cl Ethyl chloride 1A'Cs
1289 C2H5Br Ethyl bromide 1A'Cs
1290 KrF2 Krypton difluoride 1ΣGD∞h
1291 B4H10 Tetraborane(10) 1A1C2v
1292 C4 Carbon tetramer 3ΣgD∞h
1293 C4 Carbon tetramer   
1294 C4+ Carbon tetramer cation 2ΠgD∞h
1295 C4H2 Diacetylene 1ΣgD∞h
1296 C4H2+ diacetlyene cation 2ΠgD∞h
1297 C2H3CCH 1-Buten-3-yne 1A'C1
1298 C4H4 cyclobutadiene 1AgD2h
1299 C4H4 cyclobutadiene 1A1gD4h
1300 C4H4 Tetrahedrane   
1301 H2CCCCH2 Butatriene 1AgD2h
1302 C4H6 1-Methylcyclopropene 1AC1
1303 C4H6 Cyclobutene 1A1C2v
1304 C4H6 Methylenecyclopropane 1A1C2v
1305 CH2CCHCH3 1,2-Butadiene 1A'C1
1306 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1307 CH2CHCHCH2 1,3-Butadiene 1AC2
1308 CH3CCCH3 2-Butyne 1A1'D3h
1309 CHCCH2CH3 1-Butyne 1A'Cs
1310 CH3CHCHCH2 methylallyl radical 2A"Cs
1311 C4H8 methylcyclopropane 1A'Cs
1312 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1313 CH2CHCH2CH3 1-Butene 1AC1
1314 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1315 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1316 Al(CH3)3 trimethyl aluminum 1A'C3h
1317 C(CH3)3 Tert-butyl radical 2A"C3v
1318 CH2CH(CH3)2 Isobutyl radical 2A'C1
1319 CH3CHCH2CH3 2-Butyl radical 1AC1
1320 CH3CH(CH3)CH3 Isobutane 1A1C3v
1321 CH3CH2CH2CH3 Butane 1AgAnti
1322 CH3CH2CH2CH3 Butane 1AGauche
1323 Li3N trilithium nitride 1A'D3h
1324 Li3N trilithium nitride 1A1C3v
1325 C2N2 Cyanogen 1ΣgD∞h
1326 C2N2+ Cyanogen cation 2ΠgD∞h
1327 P4 Phosphorus tetramer 1A1Td
1328 As4 Arsenic tetramer 1A1Td
1329 HCCCN Cyanoacetylene 1ΣC∞v
1330 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1331 H2CNCN cyanamide, methylene   
1332 HNCCNH Ethenediimine   
1333 C3H3N acrylonitrile 1A'Cs
1334 C3H3N+ acrylonitrile cation 2A"Cs
1335 CH3N3 methyl azide 1A'Cs
1336 NH2CCNH2 Diaminoacetylene 1AC2
1337 NH2CH2CN Aminoacetonitrile 1A'Cs
1338 CH3NHN2+ methyl azide, protonated 1AC1
1339 C2H5CN ethyl cyanide 1A'Cs
1340 CH5N3 Guanidine 1AC1
1341 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1342 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1343 H2NCHCHNH2 diaminoethylene   
1344 CH6N3+ guanidinium 1A1'D3h
1345 CH6N3+ guanidinium 1A1D3
1346 C3H7N Cyclopropylamine 1A'C1
1347 CH7N3 triaminomethane   
1348 C4H8 cyclobutane 1A1D2d
1349 C2H8N2 Ethylenediamine 1AgC2h
1350 CH3NHNHCH3 dimethyl hydrazine 1AC2
1351 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1352 N(CH3)3 Trimethylamine 1A1C3v
1353 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1354 P(CH3)3 trimethylphosphine 1A1C3v
1355 N(SiH3)3 trisilylamine   
1356 As(CH3)3 trimethyl arsine 1A1C3v
1357 (CH3)3NH+ protonated trimethyl amine   
1358 C3H7NH3+ n-propylamine, protonated 1A'Cs
1359 Na2O2 disodium dioxide   
1360 K2O2 dipotassium dioxide   
1361 C3O Tricarbon monoxide 1ΣC∞v
1362 B2O2 Diboron dioxide 1ΣgD∞h
1363 ONNO NO dimer 1Agtrans C2H
1364 ONNO NO dimer 1A1cis C2V
1365 S2N2 Disulfur dinitride 1AGD2h
1366 CO3-- carbonate 1A1'D3h
1367 CS3-- Carbonotrithioate   
1368 NO3 Nitrogen trioxide 2B2one long, two short
1369 NO3- nitrate anion 1A1'D3h
1370 NO3+ nitrogen trioxide cation 1A1C2v
1371 NO3+ nitrogen trioxide cation 1A1'D3h
1372 SO3 Sulfur trioxide 1A1'D3h
1373 SO3- Sulfur trioxide anion 2A1pyramidal
1374 SO3- Sulfur trioxide anion 2A2"planar
1375 SO3-- Sulfate dianion   
1376 SO3+ Sulfur trioxide cation 2A2'D3h
1377 SeO3 selenium trioxide 1A1'D3h
1378 S4 Sulfur tetramer   
1379 S4 Sulfur tetramer   
1380 S4 Sulfur tetramer   
1381 HCO3- bicarbonate anion   
1382 HNO3 Nitric acid 1A'Cs
1383 HSO3 Hydroxysulfonyl radical 2AC1
1384 NH2NO2 nitramide 1A'Cs
1385 C3H2O Propadienal   
1386 C3H2O Propadienal   
1387 C2H2O2 Ethanedial 1AgC2h
1388 H2CO3 Carbonic acid 1A1C2v
1389 H2NO3+ Nitric Acid, Protonated 1A1C2v
1390 H2SO3 Sulfurous acid 1A'Cs
1391 CH3NCO methylisocyante   
1392 HOCH2CN cyanomethanol   
1393 CH3COO- acetate anion 1A'eclipsed
1394 CH3NO2 Methane, nitro- 1A'Cs
1395 CH3ONO Methyl nitrite 1A'C1
1396 NH2COOH Carbamic acid 1A'Cs
1397 NH2COOH Carbamic acid 1AC1
1398 H3BO3 Boric acid 1A'C3h
1399 H3AlO3 Aluminum hydroxide   
1400 H3CO3+ carbonic acid, protonated 1A'C3h
1401 C3H4O 2-Propyn-1-ol 1A'Cs
1402 C3H4O allenol 1A'Cs
1403 C3H4O Cyclopropanone 1A1C2v
1404 C3H4O Methylketene 1A'Cs
1405 CH2CHCHO Acrolein 1A'Cs
1406 CH2CHCHO Acrolein   
1407 NH2CONH2 Urea 1AC2
1408 NH2CONH2 Urea 1A'Cs
1409 NH2CONH2 Urea 1A1C2v
1410 NH2CSNH2 Thiourea 1AC2
1411 C2H4O2 1,3-dioxetane 1AgD2h
1412 CH3COOH Acetic acid 1A'Cs
1413 CH3OCHO methyl formate 1A'Cs
1414 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1415 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1416 NH3COOH+ protonated Carbamic acid 1A'Cs
1417 H2OHCOOH Water formic acid dimer 1 1AC1
1418 H2OHCOOH Water formic acid dimer 2 1AC1
1419 HCOOHH2O Formic acid water dimer 1AC1
1420 CH3COCH2 Acetonyl radical 2A"Cs
1421 CH2C(OH)NH2 1-amino vinyl alchohol   
1422 CH3C(OH)=NH Ethaninidic acid   
1423 CH3CHNOH Acetaldoxime 1A'CS trans
1424 CH3CHNOH Acetaldoxime 1A'CS cis
1425 CH3CONH2 Acetamide 1A'C1
1426 HCONHCH3 N-methylformamide 1A'CS cis
1427 HCONHCH3 N-methylformamide 1A'CS trans
1428 CH3CSNH2 Ethanethioamide   
1429 CH5N2O+ urea, N-protonated 1A'Cs
1430 H2NCOHNH2+ urea, protonated 1A'Cs
1431 C2H5OO ethylperoxy radical 2A'Cs
1432 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1433 C3H5OH Cyclopropanol 1AC1
1434 C3H6O 2-Propen-1-ol 1AC1
1435 C3H6O Acetone enol 1A'Cs
1436 C3H6O Oxetane 1A1C2v
1437 C3H6O Oxetane 1A'Cs
1438 C3H6O Propylene oxide 1AC1
1439 CH3CH2CHO Propanal 1A'Cs
1440 CH3COCH3 Acetone 1A1C2v
1441 CH3COCH3- acetone anion 2A'Cs
1442 C3H6S Thietane 1A'Cs
1443 C3H6S Thiirane, methyl- 1AC1
1444 CH3CSCH3 Thioacetone 1A1C2v
1445 C2H6O2 1,2-Ethanediol 1AgC2h
1446 CH3OOCH3 dimethylperoxide 1AgC2h
1447 CH3OOCH3 dimethylperoxide 1AC2
1448 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1449 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1450 CH3SSCH3 Disulfide, dimethyl 1AC2
1451 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1452 C3H7OH 1-Propanol 1A'Cs
1453 C3H7OH 1-Propanol   
1454 CH3CHOHCH3 Isopropyl alcohol 1AC1
1455 CH3OC2H5 Ethane, methoxy- 1A'Cs
1456 C3H7SH 1-Propanethiol 1A'Cs
1457 CH3CHSHCH3 2-Propanethiol 1A'Cs
1458 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1459 H2OCH3OCH3 water dimethylether dimer 1AC1
1460 Li2F2 Lithium fluoride dimer   
1461 Na2Cl2 Disodium dichloride 1AgC2h
1462 C2F2 difluoroacetylene 1ΣgD∞h
1463 C2Cl2 dichloroacetylene 1ΣgC2h
1464 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1465 FNO2 Nitryl fluoride 1A1C2v
1466 FONO Nitrosyl hypofluorite 1A'CS cis
1467 ClNO2 Nitryl chloride 1A1C2v
1468 ClONO chlorine nitrite 1A'CS cis
1469 BrONO Bromine nitrite 1A'CS trans
1470 N2F2 (Z)-Difluorodiazene 1A1C2v
1471 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1472 CF2O Carbonic difluoride 1A1C2v
1473 CF2O+ Carbonic difluoride cation   
1474 COFCl Carbonic chloride fluoride 1A'Cs
1475 CCl2O Phosgene 1A1C2v
1476 Cl2CS Thiophosgene 1A1C2v
1477 COBr2 Carbonic dibromide 1A1C2v
1478 BF3 Borane, trifluoro- 1A'D3h
1479 BF3- Borane, trifluoro- anion 2A1D3h
1480 BF3- Borane, trifluoro- anion 2A1C3v
1481 BF3+ boron trifluoride cation 2A2'D3h
1482 BF3+ boron trifluoride cation 2B2C2v
1483 BF3+ boron trifluoride cation   
1484 AlF3 Aluminum trifluoride 1A1'D3h
1485 BClF2 Chlorodifluoroborane   
1486 AlF2Cl Aluminum chloride difluoride 1A1C2v
1487 ScF3 Scandium trifluoride 1A1'D3h
1488 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1489 BCl3 Borane, trichloro- 1A1'D3h
1490 BCl3+ Boron Trichloride cation   
1491 GaF3 Gallium trifluoride 1A1'D3h
1492 AlCl3 Aluminum trichloride 1A1'D3h
1493 GaCl3 Gallium trichloride 1A1'D3h
1494 BBr3 Boron tribromide 1A1'D3h
1495 ClO3- chlorate anion 1A1C3v
1496 CF3 Trifluoromethyl radical 2A1C3v
1497 CF3- Trifluoromethyl anion 1A1C3v
1498 CF3+ Trifluoromethyl cation 1A1'D3h
1499 CF2Cl difluorochloromethyl radical   
1500 SiF3 Silicon trifluoride radical 2A1C3v
1501 SiF3+ Silicon trifluoride cation 1A1'D3h
1502 CFCl2 dichlorofluoromethyl radical   
1503 CCl3 Trichloromethyl radical 2A1C3
1504 CCl3- Trichloromethyl anion 1A1C3v
1505 CCl3+ Trichloromethyl cation 1A1'D3h
1506 SiCl3 trichlorosilyl radical 2A1C3v
1507 SiCl3+ trichlorosilyl cation 1A1'D3h
1508 CBr3 tribromomethyl radical   
1509 FOOF Perfluoroperoxide 1AC2
1510 ClO2F Chloryl fluoride 1A'Cs
1511 F2SO Thionyl Fluoride 1A'Cs
1512 ClOOCl Dichlorine dioxide 1AC2
1513 FSSF Difluorodisulfane 1AC2
1514 S2F2 Thio-thionyl fluoride 1A'Cs
1515 SOCl2 thionyl chloride 1A'Cs
1516 SSCl2 Thiothionyl chloride   
1517 SeOCl2 selenium oxychloride 1A'Cs
1518 NF3 Nitrogen trifluoride 1A1C3v
1519 NF3- Nitrogen trifluoride anion 2A1C3v
1520 NF3- Nitrogen trifluoride anion 2ACs
1521 NF3+ Nitrogen trifluoride cation 2A1C3v
1522 PF3 Phosphorus trifluoride 1A1C3v
1523 NCl3 nitrogen trichloride 1A1C3v
1524 AsF3 Arsenic trifluoride 1A1C3v
1525 PCl3 Phosphorus trichloride 1A1C3v
1526 AsCl3 Arsenous trichloride 1A1C3v
1527 NBr3 Nitrogen Tribromide 1A1C3v
1528 PBr3 Phosphorus tribromide 1A1C3v
1529 ClSSCl Disulfur dichloride 1AC2
1530 SF3 Sulfur trifluoride 2A'Cs
1531 ClF3 Chlorine trifluoride 1A1'D3h
1532 ClF3 Chlorine trifluoride 1A1C2v
1533 BrF3 Bromine trifluoride 1A1C2v
1534 HClO3 Chloric Acid 1A'Cs
1535 HClO3 Chloric Acid 1AC1
1536 CHF3 Methane, trifluoro- 1A1C3v
1537 CHF2Cl difluorochloromethane 1A'Cs
1538 SiHF3 trifluorosilane   
1539 CHFCl2 fluorodichloromethane 1A'Cs
1540 CDCl3 trichloromethane-d 1A1C3v
1541 CHCl3 Chloroform 1A1C3v
1542 CHBrF2 Methane, bromodifluoro- 1A'Cs
1543 SiHCl3 Trichlorosilane 1A1C3v
1544 CHFClBr fluorochlorobromomethane 1AC1
1545 CHBrCl2 Methane, bromodichloro- 1A'Cs
1546 CHBr2F dibromofluoromethane   
1547 CHClBr2 Methane, dibromochloro- 1A'Cs
1548 CHBr3 bromoform 1A1C3v
1549 NF3H+ protonated nitrogen trifluoride 1A1C3v
1550 AsF3H+ Arsenic trifluoride, protonated   
1551 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1552 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1553 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1554 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1555 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1556 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1557 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1558 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1559 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1560 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1561 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1562 CH3COF Acetyl fluoride 1A'NULL
1563 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1564 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1565 CH3COCl Acetyl Chloride 1A'Cs
1566 C2H4F2 1,2-difluoroethane 1AgC2H anti
1567 C2H4F2 1,2-difluoroethane 1AC2 gauche
1568 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1569 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1570 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1571 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1572 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1573 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1574 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1575 CH2BrCH2Cl 1-bromo-2-chloroethane   
1576 CH2BrCH2Cl 1-bromo-2-chloroethane   
1577 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1578 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1579 CH2CHCH2F Allyl Fluoride   
1580 CH2CHCH2F Allyl Fluoride   
1581 CH3CHCHF trans-1-Fluoro-1-propene   
1582 C3H5Cl 1-Propene, 3-chloro- 1AC1
1583 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1584 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1585 CH2FCH2OH 2-fluoroethanol   
1586 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1587 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1588 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1589 CH2FCH2CH3 1-Fluoropropane   
1590 CH3CHFCH3 2-Fluoropropane 1A'Cs
1591 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1592 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1593 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1594 CH3CH2CH2Br n-propyl bromide 1A'Cs
1595 CH3CHBrCH3 i-propyl bromide 1A'Cs
1596 B5H9 pentaborane9   
1597 C5H4 pentatetraene   
1598 C5H5 cyclopentadienyl radical 2B1C2v
1599 C5H5- cylopentadienyl anion 1A1'D5h
1600 C5H6 1,3-Cyclopentadiene 1A1C2v
1601 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1602 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1603 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1604 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1605 C5H6 Cyclopropylacetylene 1A'C1
1606 C5H6 Propellane 1A1D3h
1607 C5H7 cyclopentenyl radical 2A2C2v
1608 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1609 C5H8 1,2-Pentadiene 1A'C1
1610 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1611 C5H8 1,3-Pentadiene, (E)- 1A'C1
1612 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1613 C5H8 1,4-Pentadiene 1AC2
1614 C5H8 1-pentyne 1A'Cs
1615 C5H8 2,3-Pentadiene 1AC1
1616 C5H8 Bicyclo[1.1.1]pentane   
1617 C5H8 Cyclobutane, methylene- 1A'Cs
1618 C5H8 Cyclopentene 1A'Cs
1619 C5H8 Ethenylcyclopropane 1A'Cs
1620 C5H10 1-Butene, 2-methyl- 1AC1
1621 C5H10 2-Butene, 2-methyl- 1A'Cs
1622 C5H10 2-Pentene, (E)- 1A'Cs
1623 C5H10 2-Pentene, (Z)- 1AC1
1624 C5H10 Cyclopentane 1AC1
1625 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1626 CH2CHCH2CH2CH3 1-pentene 1AC1
1627 CH2CHCH2CH2CH3 1-pentene 1AC1
1628 C5H11 2-Methylbut-2-yl radical 1AC1
1629 C5H12 Butane, 2-methyl- 1AC1
1630 C5H12 Pentane 1A1C2v
1631 C5H12 Propane, 2,2-dimethyl- 1A1Td
1632 Si(CH3)4 tetramethylsilane 1A1Td
1633 N2O3 Dinitrogen trioxide 1A'Cs
1634 C3H2N2 Malononitrile 1A1Cs
1635 CH2N4 1H-Tetrazole 1A'Cs
1636 C3H3N2 imidazolyl radical 2B1C2v
1637 C3H3N2- imidizolyl anion 1A1C2v
1638 C4H4N pyrrolide radical 2A2C2v
1639 C4H4N- pyrrolide anion 1A1C2v
1640 C3H4N2 1H-Imidazole 1A'Cs
1641 C3H4N2 1H-Pyrazole 1A'Cs
1642 C3H4N2 2H-Imidazole 1A1C2v
1643 C3H4N2 4H-Imidazole 1A'Cs
1644 C4H5N (E)-2-Butenenitrile 1A'Cs
1645 C4H5N (Z)-2-Butenenitrile 1A'Cs
1646 C4H5N Cyclopropanecarbonitrile 1A'Cs
1647 C4H5N Pyrrole 1A1C2v
1648 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1649 C4H6N+ pyrrole, beta-protonated 1A'Cs
1650 C4H6N+ pyrrole, protonated 1A1C2v
1651 C3H6N2 3-Aminopropionitrile 1A'Cs
1652 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1653 CH3CH2CH2CN Butanenitrile 1A'Cs
1654 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1655 C5H8 Spiropentane 1A1D2d
1656 C4H9N Cyclobutylamine 1A'Cs
1657 C4H9N Pyrrolidine 1A'Cs
1658 C3H10N2 1,2-Diaminopropane 1AC1
1659 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1660 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1661 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1662 NH(C2H5)2 diethylamine 1A'Cs
1663 NC4H12+ tetramethyl ammonium cation 1A1Td
1664 C3O2 Carbon suboxide 1ΣGD∞h
1665 C3O2+ Carbon suboxide cation 2ΠUD∞h
1666 B2O3 diboron trioxide   
1667 B2O3 diboron trioxide   
1668 MgCO3 Magnesium Carbonate 1A1C2v
1669 BeCO3 Beryllium Carbonate 1A1C2v
1670 CaCO3 Calcium Carbonate 1A1C2v
1671 ONONO Nitrosyl nitrite 1A1C2v
1672 PO4--- phosphate 1A1Td
1673 SO4-- sulfate 1A1Td
1674 HOONO2 peroxy nitric acid 1AC1
1675 HSO4- bisulfate anion 1A'Cs
1676 C3H2O2 Propiolic acid 1A'Cs
1677 CHOCOOH oxo acetic acid 1A'Cs
1678 CHOOCHO diformyl ether   
1679 H2SO4 Sulfuric acid 1AC1
1680 H2SeO4 Selenic acid 1AC2
1681 C3H3NO Isoxazole 1A'Cs
1682 C3H3NO Oxazole 1A'Cs
1683 C3H3NS Thiazole   
1684 CH3NO3 Methyl nitrate 1A'Cs
1685 H3PO4 Phosphoric Acid 1AC3
1686 C4H4O Furan 1A1C2
1687 CH3COCCH 3-butyn-2-one 1A'Cs
1688 C4H4S Thiophene 1A1C2v
1689 C4H4Se selenophene   
1690 C3H4O2 β–Propiolactone 1A'Cs
1691 C3H4O2 2-Propenoic acid 1A'Cs
1692 C3H4O2 Methyl glyoxal 1A'Cs
1693 C3H4O2 propanedial 1AC1
1694 C3H4O2 propenalol 1A'Cs
1695 HOCHCCHOH allenediol 1AC2
1696 C2H4O3 1,2,3-trioxolane 1A'Cs
1697 C2H4O3 trioxolane124 1AC2
1698 HOCH2COOH Hydroxyacetic acid 1ACs
1699 HOCH2COOH Hydroxyacetic acid 1AC1
1700 CH2CHCONH2 Acrylamide 1ACs
1701 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1702 CH3OCH2CN Methoxyacetonitrile 1AC1
1703 CH5N3S Hydrazinecarbothioamide 1AC1
1704 H2NCH2COOH Glycine 1A'Cs
1705 CH3SO2NH2 methanesulfonamide 1A'Cs
1706 C4H6O cis-2-butenal 1ACs
1707 C4H6O Cyclobutanone 1A1C2v
1708 C4H6O Furan, 2,3-dihydro- 1AC1
1709 C4H6O Furan, 2,5-dihydro- 1A1Cs
1710 CH2CHOCHCH2 Vinyl ether 1A1C2v
1711 CH2CHOCHCH2 Vinyl ether 1AC1
1712 CHOCHCHCH3 2-Butenal 1A'Cs
1713 C4H6S Thiophene, 2,3-dihydro- 1AC1
1714 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1715 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1716 CH2CHSCHCH2 Divinyl sulfide   
1717 C2H6N2O Urea, methyl- 1AC1
1718 C3H6O2 1,3-Dioxolane 1AC1
1719 CH3CH2COOH Propanoic Acid 1A'Cs
1720 CH3COOCH3 methyl acetate 1A'Cs
1721 HCOOC2H5 Ethyl formate 1A'Cs
1722 C2H6O2S Dimethyl sulfone 1A1C2v
1723 CH3SSSCH3 dimethyl trisulfide 1AC2
1724 C3H7NO dimethylformamide 1A'Cs
1725 C3H7NO Propanamide 1A'C1
1726 C2H3OC2H5 Ethene, ethoxy- 1AC1
1727 C4H8O Cyclobutanol 1A'C1
1728 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1729 CH3COCH2CH3 2-Butanone 1AC1
1730 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1731 CHOCH2CH2CH3 Butanal 1A'Cs
1732 C4H8S Thiophene, tetrahydro- 1AC1
1733 C3H8O2 1,3-Propanediol 1A1C1
1734 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1735 C3H8O2 Methane, dimethoxy- 1AC2
1736 C3H8O2 Methane, dimethoxy- 1A1C2v
1737 C3H8O2 Propylene glycol 1AC1
1738 C3H8S2 1,3-Propanedithiol 1A1C1
1739 C4H10O 1-Butanol 1A'Cs
1740 C4H10O 1-Propanol, 2-methyl- 1AC1
1741 C4H10O 2-Butanol, (.+/-.)- 1AC1
1742 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1743 C4H10O Ethoxy ethane 1A1C2v
1744 C4H10O Methyl propyl ether 1AC1
1745 C4H10O Propane, 2-methoxy- 1A'Cs
1746 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1747 C2H5SC2H5 Diethyl sulfide 1A1C2v
1748 C4H9SH 1-Butanethiol   
1749 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1750 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1751 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1752 FNO3 Fluorine nitrate 1A'Cs
1753 ClONO2 Chlorine nitrate 1A'Cs
1754 BrONO2 Bromine nitrate 1A'Cs
1755 TiCl4 Titanium tetrachloride 1A1Td
1756 ClO4- perchlorate anion 1A1Td
1757 BF4- tetrafluoroboron anion 1A1Td
1758 ClFO3 Perchloryl fluoride 1A1Cs
1759 SO2F2 Sulfuryl fluoride 1A1C2v
1760 SO2Cl2 Sulfuryl chloride 1A1C2v
1761 F3NO Nitrogen trifluoride oxide 1A1C3v
1762 F3PO Phosphoryl fluoride 1A1C3v
1763 Cl3PO Phosphoryl chloride 1A1C3v
1764 CF4 Carbon tetrafluoride 1A1Td
1765 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1766 SiF4 Silicon tetrafluoride 1A1Td
1767 CF2Cl2 difluorodichloromethane 1A1C2v
1768 TiF4 Titanium tetrafluoride 1A1Td
1769 CFCl3 Trichloromonofluoromethane 1A1C3v
1770 CF3Br Bromotrifluoromethane 1A1C3v
1771 GeF4 Germanium tetrafluoride 1A1Td
1772 CCl4 Carbon tetrachloride 1A1Td
1773 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1774 SiCl4 Silane, tetrachloro- 1A1Td
1775 CBrCl2F bromodichlorofluoromethane   
1776 CBrCl3 Methane, bromotrichloro- 1A1C3v
1777 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1778 GeCl4 Germanium Tetrachloride 1A1Td
1779 CBr2ClF dibromochlorofluoromethane   
1780 CBr2Cl2 dibromodichloromethane 1A1C2v
1781 CFBr3 fluorotribromomethane 1A1C3v
1782 CBr3Cl tribromochloromethane 1A1C3v
1783 CBr4 Carbon tetrabromide 1A1Td
1784 SiBr4 Silicon tetrabromide 1A1Td
1785 ClOF3 Chlorine trifluoride oxide 1A'Cs
1786 SF4 Sulfur tetrafluoride 1A1C2v
1787 SeF4 Selenium tetrafluoride   
1788 SCl4 Sulfur tetrachloride   
1789 C2HF3 Trifluoroethylene 1A'Cs
1790 C2HF3+ Trifluoroethylene cation 2A"Cs
1791 CHClCCl2 Trichloroethylene 1A'Cs
1792 HClO4 perchloric acid 1ACs
1793 HSO3F Fluorosulfonic acid 1AC1
1794 CF3OH trifluoromethanol 1A'Cs
1795 CH2ClCCCl 1,3-dichloropropyne   
1796 CHCl2CCH 3,3-dichloropropyne   
1797 CHCl2CHO dichloroacetaldehyde 1AC1
1798 CHCl2CHO dichloroacetaldehyde   
1799 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1800 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1801 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1802 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1803 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1804 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1805 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1806 SiCl3CH3 methyltrichlorosilane 1A1C3v
1807 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1808 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1809 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1810 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1811 CH2FCH2CH2F 1,3-difluoropropane   
1812 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1813 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1814 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1815 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1816 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1817 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1818 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1819 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1820 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1821 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1822 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1823 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1824 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1825 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1826 C2H2N2O Furazan   
1827 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1828 NH3BF3 Amminetrifluoroboron 1A1C3v
1829 C6H2 hexatriyne 1ΣgD∞h
1830 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1831 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1832 C6H4 Benzyne 1A1C2v
1833 C6H5 phenyl 2A1C2v
1834 C6H5- phenyl anion 1A1C2v
1835 C6H6 Prismane   
1836 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1837 C6H6 Benzene 1A1gD6h
1838 C6H6 Benzvalene 1A1C2v
1839 C6H6 Dewar Benzene   
1840 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1841 C6H6 Trimethylenecycopropane 1A'D3h
1842 C6H7+ benzene, protonated 1A1C2v
1843 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1844 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1845 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1846 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1847 C6H8 1,4-Cyclohexadiene 1AgC2v
1848 C6H8 3-Methylenecyclopentene 1AC1
1849 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1850 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1851 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1852 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1853 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1854 C6H10 1,4-Hexadiene, (E)- 1AC1
1855 C6H10 1,4-Hexadiene, (Z)- 1AC1
1856 C6H10 1,5-Hexadiene 1AgC2
1857 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1858 C6H10 1-Hexyne 1A'Cs
1859 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1860 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1861 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1862 C6H10 2-Hexyne 1A'C1
1863 C6H10 3-Hexyne 1A1C2v
1864 C6H10 cyclohexene 1AC2
1865 C6H10 Cyclopentene, 1-methyl- 1AC1
1866 C6H10 Cyclopentene, 3-methyl- 1AC1
1867 C6H10 Cyclopentene, 4-methyl- 1AC1
1868 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1869 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1870 C6H12 (E)-2-Hexene 1AC1
1871 C6H12 (E)-3-methylpent-2-ene 1AC1
1872 C6H12 (Z)-3-methylpent-2-ene 1AC1
1873 C6H12 (Z)-hex-2-ene 1AC1
1874 C6H12 (Z)-hex-3-ene 1AC2
1875 C6H12 2,3-dimethylbut-1-ene 1A'C2
1876 C6H12 Cyclohexane 1A1gChair
1877 C6H12 Cyclohexane 1Atwist boat
1878 C6H12 Cyclopentane, methyl- 1AC1
1879 C6H12 Ethylcyclobutane 1AC1
1880 C6H12 hex-1-ene 1A'Cs
1881 C6H14 Butane, 2,2-dimethyl- 1A'C1
1882 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1883 C6H14 Hexane 1AgC2h
1884 C6H14 Pentane, 2-methyl- 1AC1
1885 C6H14 Pentane, 3-methyl- 1A'Cs
1886 C4N2 2-Butynedinitrile 1ΣgD∞h
1887 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1888 C4H2N2 Fumaronitrile 1AgC2h
1889 C2H2N4 sym-tetrazine 1AgD2h
1890 C3H3N3 1,3,5-Triazine 1A1'D3h
1891 CH3N5 5-Aminotetrazole 1AC1
1892 C4H4N2 1,3-Diazine 1A1C2v
1893 C4H4N2 Pyrazine 1AgD2h
1894 C4H4N2 Pyridazine 1A1C2v
1895 C4H4N2 Succinonitrile 1AgC2h
1896 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1897 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1898 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1899 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1900 C5H5N Pyridine 1A1C2v
1901 B3N3H6 borazine 1A1'D3h
1902 C6H6 Fulvene 1A1C2v
1903 C5H6N+ Pyridinium 1A1C2v
1904 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1905 C5H7N (E)-2-Pentenenitrile 1A'Cs
1906 C5H7N (E)-3-Pentenenitrile 1AC1
1907 C5H7N (Z)-2-Pentenenitrile 1AC1
1908 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1909 C5H7N Cyclobutanecarbonitrile 1A'Cs
1910 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1911 C5H9N Butanenitrile, 2-methyl- 1AC1
1912 C5H9N Pentanenitrile 1A'Cs
1913 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1914 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1915 C5H11N Cyclopentanamine 1A'Cs
1916 C5H11N Piperidine 1A'NH equatorial
1917 C5H11N Piperidine 1A'NH axial
1918 C4H12N2 1,2-Butanediamine 1AC1
1919 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1920 Na2CO3 Sodium Carbonate 1A1C2v
1921 C2O4-- oxalate anion 1A1D2d
1922 MgSO4 Magnesium Sulfate 1A1C2v
1923 N2O4 Dinitrogen tetroxide 1AgD2d
1924 C3H2O3 vinylene carbonate   
1925 C2H2O4 Oxalic Acid 1AgC2h
1926 C2H3NO3 Oxamic acid 1A'H out
1927 C2H3NO3 Oxamic acid 1A'H in
1928 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1929 C2H4N2O2 Oxalamide 1AgC2h
1930 C2H4N2S2 Ethanedithioamide 1AGC2h
1931 C2H4CO3 Ethylene carbonate 1A1C2v
1932 C2H4CO3 Ethylene carbonate 1AC2
1933 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1934 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1935 C2H4O4 Formic acid dimer 1AGC2h
1936 C4H5NO 3-Methylisoxazole 1AC1
1937 C4H5NO Isoxazole, 5-methyl- 1AC1
1938 C4H5NS 4-Methylthiazole 1AC1
1939 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1940 C5H6O 2H-Pyran   
1941 C5H6O 2-methylfuran 1A'Cs
1942 C5H6O 3-Methylfuran 1A'Cs
1943 C5H6O Pentadienal   
1944 C5H6S Thiophene, 2-methyl- 1A'Cs
1945 C5H6S Thiophene, 3-methyl- 1A'Cs
1946 C4H6O2 γ–Butyrolactone 1AC1
1947 C4H6O2 2,3-Butanedione 1AgC2h
1948 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1949 C4H6O2 Crotonic Acid 1A'Cs
1950 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1951 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1952 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1953 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1954 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1955 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1956 C4H6OS Vinyl sulfoxide 1A'Cs
1957 C4H6OS Vinyl sulfoxide   
1958 CH6N4S Carbonothioic dihydrazide 1AC2
1959 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1960 C2H6N2O2 Dimethylnitroamine 1AC1
1961 C3H6O3 1,3,5-Trioxane 1A1C1
1962 C3H6S3 1,3,5-Trithiane 1A1C3v
1963 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1964 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1965 C4H7NO 2-Pyrrolidinone 1AC1
1966 C4H7NO Ethoxyacetonitrile 1A'Cs
1967 C4H7NO Methacrylamide 1AC1
1968 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1969 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1970 C3H7ONO Propyl nitrite 1A'Cs
1971 C3H7ONO Propyl nitrite 1AC1
1972 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1973 CH3CH(NH2)COOH Alanine 1AC1
1974 CH3NHCH2COOH Sarcosine 1AC1
1975 NH2CH2CH2COOH β–alanine 1AC1
1976 NH2COOC2H5 Urethane 1AC1
1977 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1978 C5H8O Cyclopentanone 1AC2
1979 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1980 C5H8O Methyl cyclopropyl ketone 1A'Cs
1981 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1982 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1983 NH2CONHC2H5 Urea, ethyl- 1AC1
1984 C4H8O2 1,3-Dioxane 1A'Cs
1985 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1986 C4H8O2 1,4-Dioxane 1AgC2h
1987 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1988 C4H8O2 Ethyl acetate 1A'Cs
1989 C4H8OS s-Ethyl thioacetate 1AC1
1990 C3H8O3 1,2,3-Propanetriol 1AC1
1991 C3H8O2S (Methylsulfonyl)ethane 1AC1
1992 C4H9NO Butanamide 1AC1
1993 C4H9NO Propanamide, 2-methyl- 1AC1
1994 C5H10O 2-Butanone, 3-methyl- 1AC1
1995 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1996 C5H10O 2-methylbutyraldehyde 1AC1
1997 C5H10O 3-Pentanone 1A1C2v
1998 C5H10O Cyclopentanol 1AC1
1999 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2000 C5H10O Pentanal 1A'C1
2001 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2002 C5H10S 3-Ethylthio-1-propene 1A'C1
2003 C5H10S Cyclopentanethiol 1AC1
2004 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2005 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2006 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2007 C4H10O2 1,3-Butanediol 1AC1
2008 C4H10O2 1,4-Butanediol 1AgC2h
2009 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2010 C4H10OS Diethyl sulfoxide 1AC1
2011 C4H10S2 1,4-Butanedithiol 1AgC2h
2012 C4H11NO Diethylhydroxylamine 1A'Cs
2013 C5H12O 1-Butanol, 2-methyl- 1AC1
2014 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2015 C5H12O 1-Pentanol 1A'Cs
2016 C5H12O 2-Butanol, 3-methyl- 1AC1
2017 C5H12O 2-Pentanol 1AC1
2018 C5H12O 3-Pentanol 1AC1
2019 C5H12O Butane, 1-methoxy- 1A'Cs
2020 C5H12O Propane, 1-ethoxy- 1A'Cs
2021 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2022 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2023 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2024 C5H12S 1-Pentanethiol 1A'C1
2025 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2026 C5H12S 1-Propanethiol, 2,2-dimethyl-   
2027 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2028 C5H12S Butane, 1-(methylthio)- 1A'Cs
2029 C5H12S Ethyl propyl sulfide 1A'Cs
2030 C5H12S Propane, 2-(ethylthio)- 1A'C1
2031 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2032 C4F2 difluorobutadiyne   
2033 ClCOClCO Oxalyl chloride 1AGC2h
2034 CF3CN Acetonitrile, trifluoro- 1A1C3v
2035 B2F4 Diboron tetrafluoride 1AGD2h
2036 B2Cl4 Diboron tetrachloride 1A1D2
2037 C2F4 Tetrafluoroethylene 1AgD2h
2038 C2ClF3 Ethene, chlorotrifluoro-   
2039 CF2CCl2 difluorodichloroethylene 1A1C2v
2040 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2041 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2042 C2Cl4 Tetrachloroethylene 1AgD2h
2043 C2Br4 tetrabromoethene   
2044 CF3OF Trifluoromethylhypofluorite 1A'Cs
2045 SiF5- silicon pentafluoride anion   
2046 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2047 PF5 Phosphorus pentafluoride 1A1'D3h
2048 AsF5 Arsenic pentafluoride 1A1'D3h
2049 PCl5 Phosphorus pentachloride 1A1'C4v
2050 SF5 Sulfur pentafluoride 2A1C4v
2051 SF5+ pentafluoro sulfur cation 1A1'D3h
2052 BrF5 bromine pentafluoride 1A1C4v
2053 ClF5 chlorinepentafluoride 1A1C4v
2054 CF3CHO trifluoroacetaldehyde 1A'Cs
2055 CCl3CHO trichloroacetaldehyde 1A'Cs
2056 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2057 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2058 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2059 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2060 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2061 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2062 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2063 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2064 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2065 CF3COOH trifluoroacetic acid 1A'Cs
2066 C4H3ClO Furan, 2-chloro 1A'Cs
2067 C4H3ClO Furan,3-chloro 1A'Cs
2068 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2069 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2070 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2071 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2072 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2073 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2074 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2075 C5H11Cl Pentane, 1-chloro- 1A'Cs
2076 C4H8O2 Butanoic acid 1AC1
2077 C6H5CH2 benzyl radical 2B1Cs
2078 C7H7 cycloheptatrienyl radical 2A2C2v
2079 C7H7+ cycloheptatrienyl cation 1A1'D7h
2080 C7H8 Norbornadiene 1A1C2v
2081 C7H12 Norbornane 1A1C2v
2082 C7H14 cycloheptane 1AC2
2083 C7H16 2-methylhexane 1AC1
2084 C7H16 heptane 1A1C2v
2085 CH(CN)3 tricyanomethane   
2086 HN=C=C(CN)2 Dicyanoketenimine   
2087 C6H5NH2 aniline 1A'Cs
2088 C6H13N 2-Methylpiperidine 1AC1
2089 C6H13N cyclohexanamine 1AC1
2090 C6H15N triethylamine 1AC3
2091 C4H2O3 Maleic Anhydride 1A1C2v
2092 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2093 C5H4O2 furfural 1A'OCCO cis
2094 C5H4O2 furfural 1A'OCCO trans
2095 C5H5NO 2(1H)-Pyridinone 1A'Cs
2096 C5H5NO 2(3H)-Pyridinone 1ACs
2097 C5H5NO 2(5H)-Pyridinone 1A'Cs
2098 C5H5NO 2-Pyridinol 1A'Cs
2099 C5H5NO 3(2H)-Pyridinone 1A'Cs
2100 C5H5NO 3(4H)-Pyridinone 1A'C1
2101 C5H5NO 3(6H)-Pyridinone 1A'Cs
2102 C5H5NO 3-Pyridinol 1A'Cs
2103 C5H5NO 4(1H)-Pryidinone 1A'Cs
2104 C5H5NO 4(3H)-Pryidinone 1A'Cs
2105 C5H5NO 4-Pyridinol 1A'Cs
2106 C6H5OH phenol 1A'Cs
2107 C6H6O 2,5-Cyclohexadienone 1A1C2v
2108 C5H8O2 Acetylacetone 1AC2
2109 C7H10 Norbornene   
2110 C6H10O cyclohexanone 1A'Cs
2111 C6H12O Oxepane   
2112 C3H7OC3H7 di-n-propyl ether 1A1C2v
2113 C3H7OC3H7 di-n-propyl ether 1AC2
2114 F2CCCF2 tetrafluoroallene   
2115 CF3COO- trifluoro acetate anion 1A'Cs
2116 CF3COF trifluoroacetyl fluoride 1A'Cs
2117 PF6 Hexafluorophosphate neutral 2B2C2v
2118 PF6- Hexafluorophosphate ion 1A1GOh
2119 SF6 Sulfur Hexafluoride 1A1GOh
2120 SeF6 Selenium hexafluoride 1A1GOh
2121 SF5Cl sulfur chloropentafluoride 1A1C4v
2122 CF3CHF2 pentafluoroethane 1A'Cs
2123 C6H5F Fluorobenzene 1A1C2v
2124 C6H5Cl chlorobenzene 1A1C2v
2125 C6H5Br bromobenzene 1A1C2v
2126 C8H6 Calicene 1A1C2v
2127 C6H5CCH phenylacetylene 1A1C2v
2128 C8H6 benzocyclobutadiene 1A1C2v
2129 C8H6 Pentalene 1AgC2h
2130 C6H5CHCH2 Styrene 1A'Cs
2131 C8H8 cubane 1A1GOh
2132 C8H8 cyclooctatetraene 1A1D2d
2133 C6H5CH2CH3 Ethylbenzene 1A'Cs
2134 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2135 C8H14 Bicyclo[2.2.2]octane 1A1D3
2136 C8H16 cyclooctane 1A1D4d
2137 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2138 C6H5CN phenyl cyanide 1A1C2v
2139 C6H12N2 Triethylenediamine 1A1'D3h
2140 C6H12N2 Triethylenediamine 1A1D3
2141 S4N4 Tetrasulfur tetranitride   
2142 S8 Octasulfur 1A1D4d
2143 C6H4O2 parabenzoquinone 1AgD2h
2144 C6H5CHO benzaldehyde 1A'Cs
2145 C6H5OCH3 Anisole 1A'Cs
2146 C5H9NO2 Proline 1AC1
2147 C6H12O2 Methyl pivalate 1AC1
2148 C6H12O2 Hexanoic acid 1A1Cs
2149 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2150 C4F4 tetrafluorcyclobutadiene 1AGC2h
2151 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2152 CF3CF2Cl pentafluorochloroethane 1A'Cs
2153 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2154 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2155 C2F6 hexafluoroethane 1A1gD3d
2156 C2Cl6 hexachloroethane 1A1gD3d
2157 C6H4F2 orthodifluorobenzene 1A1C2v
2158 C6H4F2 1,4-difluorobenzene 1AgD2h
2159 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2160 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2161 C6H4Cl2 1,4-dichlorobenzene   
2162 C6H5NO nitrosobenzene 1A'Cs
2163 C9H8 Indene 1A'Cs
2164 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2165 C9H12 n-propyl benzene 1A'Cs
2166 C9H20 Nonane 1A1C2v
2167 C(CN)4 tetracyanomethane 1A1Td
2168 C5H4N4 purine 1ACs
2169 C8H7N Indole 1A'Cs
2170 C3H3N3O3 cyanuric acid 1A1'D3h
2171 C6H5NO2 Nitrobenzene 1A1C2v
2172 C6H5COOH benzoic acid 1A'Cs
2173 CH3COC6H5 acetophenone 1AC1
2174 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2175 C3F6 hexafluoropropene   
2176 C6H3F3 Benzene trifluoride 123 1A1C2v
2177 C8H18O 1-Octanol   
2178 C10H8 Azulene 1A1C2v
2179 C10H8 naphthalene 1AgD2h
2180 C10H10 bullvalene   
2181 C10H16 adamantane 1A1Td
2182 C6N4 Tetracyanoethylene 1AGD2h
2183 C10H22 Decane 1AGC2h
2184 C4F6 perfluorobutadiene 1AgC2h
2185 C4F6 perfluorobutadiene 1AC2
2186 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2187 C3F8 perfluoropropane 1A1C2v
2188 B12H12-- Dodecahydrododecaborate(2-)   
2189 C12H8 biphenylene 1AgD2h
2190 C12H10 biphenyl 1AD2
2191 C12H10 Heptalene 1AC2
2192 C6H12O6 Inositol 1A1GD3d
2193 C6F6 hexafluorobenzene 1A1GD6h
2194 S2F10 disulphur decafluoride   
2195 C13H10 Fluorene   
2196 C14H10 Anthracene 1AgD2h
2197 C14H10 Anthracene   
2198 C14H14 Bibenzyl 1AC2
2199 C12H10N2 azobenzene 1AGC2h
2200 C6H5COC6H5 benzophenone 1AC2
2201 C16H10 Pyrene 1AgD2h
2202 C19H16 Triphenylmethane 1AC3
2203 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 HeH Helium hydride heh  
4 Zn- Zinc atom anion zn-  
5 Zn+ Zinc atom cation zn+  
6 Ti- Titanium atom anion ti-  
7 Ti+ Titanium atom cation ti+  
8 Sn Tin atom sn  
9 Sn+ Tin cation sn+  
10 SnH4 Stannane snh4  
11 Sb Antimony atom sb  
12 SbH Antimony monohydride sbh  
13 SbH3 Stibine sbh3  
14 Cr Chromium atom cr  
15 Te Tellurium atom te  
16 Te+ Tellurium atom cation te+  
17 TeH Telluryl radical teh  
18 H2Te Hydrogen Telluride h2te  
19 Mn Manganese atom mn  
20 I Iodine atom iodine  
21 I- Iodine atom anion iodine-  
22 I+ Iodine atom cation iodine+  
23 HI Hydrogen iodide hi  
24 HI+ Hydrogen iodide cation hi+  
25 H2I+ Iodonium h2i+  
26 Fe Iron atom fe  
27 Xe Xenon atom xe  
28 XeH+ Xenon, protonated xeh+  
29 Co Cobalt atom cobalt  
30 Ni Nickel atom ni  
31 TiN Titanium mononitride tin  
32 SbN Antimony nitride sbn  
33 HPO+ Hydrogen phosphorus oxide cation hpo+  
34 CuO Copper Monoxide cuo  
35 TeO Tellurium monoxide teo  
36 Te2 Tellurium diatomic te2  
37 LiI Lithium Iodide lii  
38 NaI Sodium Iodide nai  
39 KI Potassium Iodide ki  
40 ZnF- Zinc monofluoride anion znf-  
41 ZnF+ Zinc monofluoride cation znf+  
42 AlI Aluminum monoiodide ali  
43 SbF Antimony monofluoride sbf  
44 SbCl Antimony monochloride sbcl  
45 IO Iodine monoxide io  
46 IF Iodine monofluoride if  
47 ICl Iodine monochloride icl  
48 IBr Iodine monobromide ibr  
49 I2 Iodine diatomic i2  
50 I2+ Iodine diatomic cation i2+  
51 HOI Hypoiodous acid hoi  
52 CH3I methyl iodide ch3i  
53 SiH3I Silyl Iodide sih3i  
54 CuCN Copper cyanide cucn  
55 HCNN diazomethyl radical hcnn  
56 NH2BHNH2 diaminoborane nh2bhnh2  
57 NH2CH2NH3+ diaminoethane, protonated pdam  
58 SCTe Carbon sulfide Telluride scte  
59 TeO2 Tellurium Dioxide teo2  
60 CS2H+ Carbon disulfide, protonated cs2h+  
61 HNNO nitrosoazane hnno  
62 CH3CO- Acetyl anion ch3co-  
63 NH3CHO+ Formamide, N-Protonated nh3cho+  
64 ICN Cyanogen iodide icn  
65 INO Nitrosyl iodide ino  
66 I3- triiodide i3-  
67 CH2FI fluoroiodomethane ch2fi  
68 CH2ClI chloroiodomethane ch2cli  
69 CH2BrI bromoiodomethane ch2bri  
70 CH2I2 Diiodomethane ch2i2  
71 CH2CHF+ fluoroethene cation ch2chf+  
72 C2H3I Vinyl iodide c2h3i  
73 CH3SiFH2 fluoromethylsilane ch3sifh2  
74 C2H5I Ethyl iodide c2h5i  
75 XeF2 Xenon difluoride xef2  
76 B(CH3)3 trimethylborane bme3  
77 SiH(CH3)3 trimethylsilane trimsi  
78 C3H7N Azetidine azet  
79 Li2O2 dilithium dioxide li2o2  
80 TeO3 Tellurium trioxide teo3  
81 C2H2CO cyclopropenone c2h2co  
82 HCCCHO 2-propynal hcccho  
83 C2H2O2+ Ethanedial cation c2h2o2+  
84 H2CS3 thiocarbonic acid h2cs3  
85 C2H3NO Nitrosoethylene c2h3no  
86 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
87 CH3COHCH3+ acetone, protonated acetoneh+  
88 Na2F2 Sodium Fluoride Dimer na2f2  
89 AlBr3 Aluminum Bromide albr3  
90 ClO3 Chlorine trioxide clo3  
91 BrO3- Bromate anion bro3-  
92 SbF3 Antimony Trifluoride sbf3  
93 SbCl3 Antimony Trichloride sbcl3  
94 AsBr3 Arsenic tribromide asbr3  
95 NI3 Nitrogen triiodide ni3  
96 PI3 Phosphorus triiodide pi3  
97 IF3 iodone trifluoride if3  
98 CHF2I difluoroiodomethane chf2i  
99 CHFClI fluorochloroiodomethane chfcli  
100 CHCl2I dichloroiodomethane chcl2i  
101 CHI3 Iodoform chi3  
102 C2H2Br2 1,1-dibromoethene c2h2br2  
103 CH2FCHO Fluoroacetaldehyde ch2fcho  
104 CH2CFCH3 2-fluoropropene 2fpro  
105 C3H9O+ trimethyl oxonium cation c3h9o+  
106 C5H7 1,3-pentadienyl radical pdyl  
107 CH3CCCH2CH3 2-Pentyne 2pentyne  
108 C2H3N3 1H-1,2,4-Triazole c288880  
109 C4H5N 2H-pyrrole pyrrole2  
110 C4H5N 3H-pyrrole pyrrole3  
111 CH2CHCH2CN Allylcyanide ch2chch2cn  
112 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
113 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
114 CH3C(O)OO acetyl peroxy radical ch3coo2  
115 C4H4O+ Furan cation furan+  
116 C4H8O Furan, tetrahydro- thf  
117 C4H10O+ 1-Butanol cation butanol1+  
118 CCl4+ Carbon tetrachloride cation ccl4+  
119 CF3I trifluoroiodomethane cf3i  
120 CCl3I trichloroiodomethane ccl3i  
121 CFClBrI fluorochlorobromoiodomethane cfclbri  
122 CF2I2 difluorodiiodomethane cf2i2  
123 CCl2I2 dichlorodiiodomethane ccl2i2  
124 CBr3I tribromoiododmethane cbr3i  
125 GeBr4 Germanium tetrabromide gebr4  
126 CI4 tetraiodomethane ci4  
127 SiI4 silicon tetraiodide sii4  
128 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
129 CHClCCHCl 1,3-dichloroallene chclcchcl  
130 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
131 NH3BCl3 Amminetrichloroboron nh3bcl3  
132 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
133 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
134 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
135 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
136 C4H9F 1-fluorobutane butaf1  
137 CH3CHFCH2CH3 2-fluorobutane butaf2  
138 XeF4 Xenon tetrafluoride xef4  
139 C6H6 3,4-Dimethylenecyclobutene cb34m  
140 C6H6+ Benzene cation c6h6+  
141 C6H8 1,3-Cyclohexadiene cyhexadiene13  
142 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
143 C6H12 (E)-hex-3-ene e3hexene  
144 C6H12 2,3-dimethyl-but-2-ene tmeet  
145 C6H12 3-methylenepentane c760214  
146 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
147 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
148 C5H5N E-2,4-pentadienenitrile bdcn  
149 Li2CO3 Lithium Carbonate li2co3  
150 C4H4O2 2(5H)-Furanone furanone  
151 C5H12S 2-Butanethiol, 2-methyl- c1679090  
152 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
153 C2F4+ Tetrafluoroethylene cation c2f4+  
154 C2FCl3 fluorotrichloroethene c2fcl3  
155 SbCl5 Antimony pentachloride sbcl5  
156 IF5 pentafluoroiodine if5  
157 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
158 C6H5CH3 toluene toluene  
159 C7H8 cycloheptatriene cht  
160 C7H8 Quadricyclane qucy  
161 C7H16 3-methylhexane hex3m  
162 C6H7N 2-Methylpyridine mp  
163 N2O5 Dinitrogen pentoxide n2o5  
164 C6H5SH Benzenethiol phsh  
165 HO2CCHNH2CH2OH Serine serine  
166 C4H8O2S Sulfolane sulfolane  
167 CH(C2H3)3 trivinyl methane tvm  
168 C6H12O hexanal c6h12o  
169 CF3COCl trifluoroacetyl chloride cf3cocl  
170 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
171 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
172 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
173 CCl3CHCl2 pentachloroethane ccl3chcl2  
174 CH3C6H4CH3 meta-xylene mxylene  
175 CH3C6H4CH3 paraxylene pxylene  
176 C8H18 Octane c8h18  
177 C4O4-- squarate dianion c4o4--  
178 C4H4N2O2 Uracil uracil  
179 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
180 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
181 IF7 Iodine heptafluoride if7  
182 C6H4F2 metadifluorobenzene mdfb  
183 Fe(CO)5 Iron pentacarbonyl ipc  
184 Fe(C5H5)2 ferrocene fecp2  
185 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
186 C12H8 Acenaphthylene acenaph  
187 C14H10 Phenanthrene phenanthrene  
188 C18H12 Tetracene tetracene  
189 C24H12 Coronene coronene