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List of which calculations are completed at MP2 /CEP-121G

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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 K Potassium atom 2SKh
23 K- Potassium atom anion 1SKh
24 Cu Copper atom 2SKh
25 Cu- Copper atom anion 1SKh
26 Cu+ Copper atom cation 1SKh
27 LiH Lithium Hydride 1ΣC∞v
28 LiH- lithium hydride anion 2ΣC∞v
29 LiH+ lithium hydride cation 2ΣC∞v
30 NaH sodium hydride 1ΣC∞v
31 NaH- sodium hydride anion 2ΣC∞v
32 NaH+ sodium hydride cation 2ΣC∞v
33 KH Potassium hydride 1ΣC∞v
34 KH+ Potassium hydrogen cation 2ΣC∞v
35 CuH Copper monohydride 1ΣC∞v
36 Be Beryllium atom 1SKh
37 Be- Beryllium atom anion 2PKh
38 Be+ Beryllium atom cation 2SKh
39 Mg Magnesium atom 1SKh
40 Mg- Magnesium atom anion 2PKh
41 Mg+ Magnesium atom cation 2SKh
42 Ca Calcium atom 1SKh
43 Ca+ Calcium atom cation 2SKh
44 Zn Zinc atom 1SKh
45 BeH beryllium monohydride 2ΣC∞v
46 BeH- berylium monohydride anion 1ΣC∞v
47 BeH+ beryllium monohydride cation 1ΣC∞v
48 MgH magnesium monohydride 2ΣC∞v
49 MgH- magnesium monohydride anion 1ΣC∞v
50 MgH+ magnesium monohydride cation 1ΣC∞v
51 CaH Calcium monohydride 2ΣC∞v
52 CaH+ Calcium monohydride cation 2ΣC∞v
53 TiH Titanium monohydride 4ΦC∞v
54 ZnH Zinc monohydride 2ΣC∞v
55 ZnH+ Zinc, protonated   
56 BeH2 beryllium dihydride 1ΣgD∞h
57 BeH2+ Beryllium dihydride cation 2ΣC∞v
58 BeH2+ Beryllium dihydride cation 2ΣuD∞h
59 BeH2+ Beryllium dihydride cation   
60 MgH2 magnesium dihydride 1ΣgD∞h
61 CaH2 Calcium Hydride 1ΣgD∞h
62 ZnH2 Zinc hydride 1ΣgD∞h
63 B Boron atom 2PKh
64 B Boron atom 4PKh
65 B- Boron atom anion 3PKh
66 B+ Boron atom cation 1SKh
67 Al Aluminum atom 2PKh
68 Al- Aluminum atom anion 3PKh
69 Al+ Aluminum atom cation 1SKh
70 Sc Scandium atom 2DKh
71 Sc+ Scandium cation 3DKh
72 Ga Gallium atom 2P 
73 Ga- Gallium atom anion 3POh
74 Ga+ Gallium atom cation 1S 
75 BH Boron monohydride 1ΣC∞v
76 BH Boron monohydride 3ΠC∞v
77 BH- boron monohydride anion 2ΠC∞v
78 BH- boron monohydride anion 4ΣC∞v
79 BH+ boron monohydride cation 2ΣC∞v
80 AlH aluminum monohydride 1ΣC∞v
81 AlH- aluminum monohydride anion 2ΠC∞v
82 AlH+ aluminum monohydride cation 2ΣC∞v
83 ScH Scandium monohydride 1ΣC∞v
84 ScH+ Scandium monohydride cation 2ΣC∞v
85 GaH Gallium monohydride 1ΣC∞v
86 GaH+ Gallium monohydride cation 2ΣC∞v
87 BH2 boron dihydride 2A1C2v
88 BH2- boron dihydride anion 3B1C2v
89 BH2- boron dihydride anion 1A1C2v
90 BH2+ Boron dihydride cation 1ΣgD∞h
91 AlH2 aluminum dihydride 2A1C2v
92 AlH2- aluminum dihydride anion 1A1C2v
93 AlH2+ aluminum dihydride cation 1ΣgD∞h
94 BH3 boron trihydride 1A1'D3h
95 BH3- boron trihydride anion 2A2"D3h
96 BH3+ boron trihydride cation 2E'D3h
97 BH3+ boron trihydride cation 2B2C2v
98 BH3+ boron trihydride cation  C2v
99 AlH3 aluminum trihydride 1A1'D3h
100 AlH3- aluminum trihydride anion 2A2"D3h
101 AlH3- aluminum trihydride anion  C3v
102 AlH3+ aluminum trihydride cation 2ED3h
103 AlH3+ aluminum trihydride cation 2A1C2v
104 ScH3 Scandium trihydride 1A1'D3h
105 ScH3 Scandium trihydride 1A1C3v
106 GaH3 Gallium trihydride 1A1'D3h
107 BH4 borohydride 2B2C2v
108 BH4- borohydride anion 1A1Td
109 AlH4- Aluminum tetrahydride anion 1A1Td
110 C Carbon atom 3P0Kh
111 C Carbon atom 3P1Kh
112 C- Carbon atom anion 4SKh
113 C- Carbon atom anion 2DKh
114 C+ Carbon atom cation 2PKh
115 Si Silicon atom 3PKh
116 Si Silicon atom 1SKh
117 Si- Silicon atom anion 4SKh
118 Si+ Silicon atom cation 2PKh
119 Ti Titanium atom 3FKh
120 Ge Germanium atom 3PKh
121 Ge- Germanium anion 4SKh
122 Ge+ Germanium cation 2PKh
123 Sn Tin atom   
124 Sn+ Tin cation   
125 CH Methylidyne 2Π1/2C∞v
126 CH Methylidyne 4Σ-C∞v
127 CH- methylidyne anion 3ΣC∞v
128 CH+ Methylidyne cation 1ΣC∞v
129 SiH Silylidyne 2ΠC∞v
130 SiH- silicon monohydride anion 3ΣC∞v
131 SiH+ silicon monohydride cation 1ΣC∞v
132 GeH germylidene 2ΠC∞v
133 GeH+ Germaniun monohyrdide cation 1ΣC∞v
134 CH2 Methylene 3B1C2v
135 CH2 Methylene 3ΣGD∞h
136 CH2 Methylene 1A1C2v
137 CH2- methylene anion 2B1C2v
138 CH2+ methylene cation 2A1C2v
139 CH2+ methylene cation 2ΠD∞h
140 SiH2 silicon dihydride 1A1C2v
141 SiH2 silicon dihydride 3B1C2v
142 SiH2- silicon dihydride anion 2B1C2v
143 SiH2+ silicon dihydride cation 2A1C2v
144 GeH2 germylene 1A1C2v
145 GeH2- germylene anion 2B1C2v
146 CH3 Methyl radical 2A1D3h
147 CH3- methyl anion 1A1C3v
148 CH3+ methyl cation 1A1'D3h
149 SiH3 Silyl radical 2A1C3v
150 SiH3- Silyl anion 1A1C3v
151 SiH3+ Silyl cation 1A1'D3h
152 GeH3 Germyl radical 2A1C3v
153 GeH3+ germyl cation 1A1'D3h
154 CD4 methane-d4 1A1Td
155 CH2D2 methane-d2 1A1C2v
156 CH3D methane-d 1A1C3v
157 CH4 Methane 1A1Td
158 CH4- Methane anion 2A1Td
159 CH4- Methane anion 2A1C3v
160 CH4+ Methane cation 2B1C2v
161 CH4+ Methane cation 2T2Td
162 CH4+ Methane cation 2B2D2d
163 CHD3 methane-d3 1A1C3v
164 SiH2D2 silane-d2   
165 SiH4 Silane 1A1Td
166 GeH4 Germane 1A1Td
167 SnH4 Stannane   
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 Sb Antimony atom   
181 NH Imidogen 3Σ-C∞v
182 NH Imidogen 1Σ+C∞v
183 NH- Imidogen anion 2ΠC∞v
184 NH+ imidogen cation 2ΠC∞v
185 PH phosphorus monohydride 3Σ-C∞v
186 PH phosphorus monohydride 1ΔC∞v
187 PH- phosphorus monohydride anion 2ΠC∞v
188 PH+ phosphorus monohydride cation 2ΠC∞v
189 AsH Arsenic monohydride 3ΣC∞v
190 AsH Arsenic monohydride 1ΣC∞v
191 AsH+ Arsenic monohydride cation 2ΠC∞v
192 SbH Antimony monohydride   
193 ND2 Amidogen-d2 2B1C2v
194 NH2 Amino radical 2B1C2v
195 NH2- amino anion 1A1C2v
196 NH2+ Amino cation 3B1C2v
197 NH2+ Amino cation 1A1C2v
198 PH2 Phosphino radical 2B1C2v
199 PH2- Phosphino anion 1A1C2v
200 PH2+ Phosphino cation 1A1C2v
201 AsH2 Arsenic dihydride 2A1C2v
202 AsH2+ Arsenic dihydride cation 1A1C2v
203 ND3 Ammonia-d3 1A1C3v
204 NH3 Ammonia 1A1C3v
205 NH3- Ammonia anion 2A1C3v
206 NH3+ ammonia cation 2A2"D3h
207 PH3 Phosphine 1A1C3v
208 PH3+ Phosphine cation 2A1C3v
209 AsH3 Arsine 1A1C3v
210 AsH3+ Arsine cation 2A1C3v
211 SbH3 Stibine   
212 AsH4+ Arsonium   
213 NH4 Ammonium radical   
214 NH4+ ammonium cation 1A1Td
215 PH4 Phosphoranyl radical   
216 PH4+ phosphonium cation   
217 O Oxygen atom 3SKh
218 O- Oxygen atom anion 2PKh
219 O+ Oxygen atom cation 4SKh
220 S Sulfur atom 3PKh
221 S Sulfur atom   
222 S- Sulfur atom anion 2PKh
223 S+ Sulfur atom cation 4SKh
224 Se Selenium atom 3PKh
225 Se- Selenium atom anion 2PKh
226 Se+ Selenium atom cation 4SKh
227 Te Tellurium atom   
228 Te+ Tellurium atom cation   
229 DO Hydroxyl-d 2ΠC∞v
230 OH Hydroxyl radical 2ΠC∞v
231 OH- hydroxide anion 1ΣC∞v
232 OH+ hydoxyl cation 3ΣC∞v
233 OH+ hydoxyl cation 1ΣC∞v
234 DS Mercapto-d 2ΠC∞v
235 HS Mercapto radical 2ΠC∞v
236 HS- mercapto anion 1ΣC∞v
237 HS+ sulfur monohydride cation 3ΣC∞v
238 CrH+ Chromium hydride cation 5ΣC∞v
239 HSe Selenium monohydride 2ΠC∞v
240 HSe- selenium monohydride anion 1ΣC∞v
241 HSe+ selenium monohydride cation 3ΣC∞v
242 HSe+ selenium monohydride cation 1ΣC∞v
243 TeH Telluryl radical   
244 D2O Deuterium oxide 1A1C2v
245 H2O Water 1A1C2v
246 H2O- water anion 2A1C2v
247 H2O- water anion 2A'Cs
248 H2O+ water cation 2B1C2v
249 HDO Water-d1 1A1C2v
250 D2S Hydrogen sulfide-d2 1A1C2v
251 H2S Hydrogen sulfide 1A1C2v
252 H2S- Hydrogen sulfide anion 2A'Cs
253 H2S+ Hydrogen sulfide cation 2B1C2v
254 H2Se Hydrogen selenide 1A1C2v
255 H2Se+ Hydrogen selenide cation 2B1C2v
256 H2Te Hydrogen Telluride   
257 H3O+ hydronium cation 1A1C3v
258 H3S+ Sulfonium cation 1A1C3v
259 H3Se+ Hydrogen Selenide, protonated 1A1C3v
260 F Fluorine atom 2PKh
261 F- Fluorine atom anion 1SKh
262 F+ Fluorine atom cation 3SKh
263 F+ Fluorine atom cation 1DKh
264 Cl Chlorine atom 2PKh
265 Cl- Chlorine atom anion 1SKh
266 Cl+ Chlorine atom cation 3PKh
267 Cl+ Chlorine atom cation 1DKh
268 Br Bromine atom 2PKh
269 Br- Bromine atom anion 1SKh
270 Br+ Bromine atom cation 3PKh
271 I Iodine atom 2PKh
272 I- Iodine atom anion 1SKh
273 I+ Iodine atom cation 3PKh
274 DF Hydrofluoric acid-d 1ΣC∞v
275 HF Hydrogen fluoride 1ΣC∞v
276 HF- hydrogen fluoride anion 2ΣC∞v
277 HF+ hydrogen fluoride cation 2ΠC∞v
278 DCl Hydrochloric acid-d 1ΣC∞v
279 HCl Hydrogen chloride 1ΣC∞v
280 HCl- hydrogen chloride anion 2ΣC∞v
281 HCl+ hydrogen chloride cation 2ΠC∞v
282 HBr hydrogen bromide 1ΣC∞v
283 HBr- hydrogen bromide anion 2ΣC∞v
284 HBr+ hydrogen bromide cation 2ΠC∞v
285 HI Hydrogen iodide 1ΣC∞v
286 H2F+ dihydrogen fluoride cation 1A1C2v
287 H2Cl+ dihydrogen monochloride cation 1A1C2v
288 H2Br+ protonated hydrogen bromide 2A1C2v
289 H2I+ Iodonium   
290 Ne Neon atom 1SKh
291 Ne Neon atom   
292 Ne- Neon atom anion 2SKh
293 Ne+ Neon atom cation 2PKh
294 Ar Argon atom 1SKh
295 Ar- Argon atom anion 2SKh
296 Ar+ Argon atom cation 2PKh
297 Kr Krypton atom 1SKh
298 Kr+ Krypton cation 2PKh
299 Xe Xenon atom 1SKh
300 HeLi+ Helium Lithium cation   
301 NeH neon hydrogen 2ΣC∞v
302 NeH+ neon hydrogen cation 1ΣC∞v
303 ArH+ Argon hydride cation 1ΣC∞v
304 KrH+ Protonated Krypton 1ΣC∞v
305 XeH+ Xenon, protonated 1ΣC∞v
306 H2Ar H2 Ar dimer 1ΣC∞v
307 Li2 Lithium diatomic 1ΣgD∞v
308 Li2- lithium diatomic anion 2ΣuD∞h
309 Li2+ lithium diatomic cation 2ΣgD∞h
310 NaLi lithium sodium 1ΣC∞v
311 NaLi- lithium sodium anion 2ΣC∞v
312 NaLi+ lithium sodium cation 2ΣC∞v
313 LiK Lithium Potassium 1ΣC∞v
314 Na2 Sodium diatomic 1ΣgD∞h
315 Na2- sodium diatomic anion 2ΣuD∞h
316 Na2+ sodium diatomic cation 2ΣgD∞h
317 NaK Sodium Potassium 1ΣC∞v
318 NaK+ Sodium Potassium diatomic cation 1
319 K2 Potassium diatomic 1ΣgD∞h
320 Cu2 Copper diatomic 1ΣgD∞h
321 LiBe Lithium Beryllium 2ΣC∞v
322 LiMg Lithium magnesium 2ΣC∞v
323 NaBe Sodium Beryllium 2ΣC∞v
324 NaMg Sodium Magnesium 2ΣC∞v
325 Be2 Beryllium diatomic 1ΣgD∞h
326 Be2 Beryllium diatomic 3ΠgD∞h
327 Be2- Beryllium diatomic anion 2ΠuD∞h
328 Be2+ Beryllium diatomic cation 2ΣuD∞h
329 BeMg Beryllium Magnesium 1ΣC∞v
330 Mg2 Magnesium diatomic 1ΣgD∞h
331 Mg2- magnesium diatomic anion 2ΠUD∞h
332 Mg2+ magnesium diatomic cation 2ΣuD∞h
333 Ca2 Calcium diatomic 1ΣGD∞h
334 LiB Lithium boride 3ΠC∞v
335 LiAl Lithium Aluminum   
336 NaAl Sodium aluminum 1ΣC∞v
337 BeB Beryllium monoboride 2ΠC∞v
338 B2 Boron diatomic 3ΣgD∞h
339 B2 Boron diatomic 1ΣgD∞h
340 B2 Boron diatomic 5ΣuD∞h
341 B2- Boron diatomic anion 4ΣgD∞h
342 B2+ Boron diatomic cation 2ΠD∞h
343 BAl Boron Aluminum 3ΣC∞v
344 Al2 Aluminum diatomic 3ΣgD∞h
345 Al2 Aluminum diatomic 1ΣgD∞h
346 Al2- aluminum diatomic anion 4ΣgD∞h
347 Al2+ aluminum diatomic cation 2ΣgD∞h
348 BGa Boron Gallium 3ΣC∞v
349 AlGa Aluminum Gallium 3ΣC∞v
350 AlGa Aluminum Gallium 1ΣC∞v
351 Ga2 Gallium diatomic 3Piu 
352 HBBH Diborane(2) 3ΣGD∞h
353 LiBH4 Lithium borohydride 1A1C3v
354 B2H4 Diborane(4) D2d 1A1D2d
355 HBHHBH Diborane(4) C2V 1A1C2v
356 B2H6 Diborane 1AgD2h
357 B2H6+ Diborane cation   
358 Al2H6 dialane 1AGD2h
359 Ga2H6 digallane 1AGD2h
360 LiC Lithium Carbide 4ΣC∞v
361 BeC Beryllium Carbide 3Σ-C∞v
362 BeC Beryllium Carbide   
363 CaC Calcium monocarbide   
364 BC boron monocarbide 4Σ-C∞v
365 BC boron monocarbide 2ΠC∞v
366 BC- boron monocarbide anion 3ΠuC∞v
367 BC- boron monocarbide anion 1Σg+C∞v
368 BC+ boron monocarbide cation 3ΣC∞v
369 BC+ boron monocarbide cation 1ΣC∞v
370 AlC Aluminum carbide 4ΣC∞v
371 BSi Boron silicide 4ΣC∞v
372 BSi Boron silicide 2ΣC∞v
373 C2 Carbon diatomic 1Σg+D∞h
374 C2 Carbon diatomic 3ΠuD∞h
375 C2- carbon diatomic anion 2ΣgD∞h
376 C2+ carbon diatomic cation 4ΣgD∞h
377 C2+ carbon diatomic cation 2ΠD∞h
378 SiC silicon monocarbide 3ΣC∞v
379 SiC silicon monocarbide 1ΣC∞v
380 SiC- silicon monocarbide anion 2ΣgC∞v
381 SiC+ silicon monocarbide cation 2ΠC∞v
382 Si2 Silicon diatomic 3ΣgD∞h
383 Si2 Silicon diatomic 1ΣgD∞h
384 Si2- silcon diatomic anion 2ΣgD∞h
385 Si2+ silcon diatomic cation 2ΠD∞h
386 GeC Germanium monocarbide 1ΣC∞v
387 GeC Germanium monocarbide   
388 SiGe Silicon Germanium   
389 Ge2 Germanium diatomic 3ΣgD∞h
390 C2H Ethynyl radical 2ΣC∞v
391 C2H- Ethynyl anion 1ΣC∞v
392 C2H+ Ethynyl cation 3ΠC∞v
393 C2H+ Ethynyl cation 1ΣC∞v
394 ZnCH2 Zinc methylene 3B1C2v
395 ZnCH2 Zinc methylene 1A1C2v
396 ZnCH2 Zinc methylene 1A'Cs
397 C2H2 Acetylene 1ΣgD∞h
398 C2H2+ acetylene cation 2ΠuD∞h
399 C2H2+ acetylene cation   
400 CCH2 vinylidene 1A1C2v
401 CCH2 vinylidene 3B2C2v
402 H2CC- vinylidene anion   
403 HCCH- acetylene anion   
404 HCCH- acetylene anion   
405 Si2H2 disilyne   
406 Si2H2 disilyne   
407 Si2H2 disilyne   
408 Si2H2 disilyne   
409 CH3Li methyl lithium 1A1C3v
410 CuCH3 monomethyl copper 1A1C3v
411 ZnCH3 Zinc monomethyl 2A1C3v
412 CH2BH methyleneborane 1A1C2v
413 C2H3 vinyl 2A'Cs
414 C2H3- vinyl anion 1A'Cs
415 C2H3+ vinyl cation 1A1C2V bridging H
416 C2H3+ vinyl cation 1A1C2V HCCH2
417 C2H4 Ethylene 1AgD2h
418 C2H4- Ethylene anion 2B2gD2h
419 C2H4- Ethylene anion 2AgC2h
420 C2H4+ Ethylene cation 2B3uD2h
421 C2H4+ Ethylene cation 2B3D2
422 CH3CH methylmethylene 3A"Cs
423 CH2SiH2 silaethylene 1A1C2v
424 Si2H4 Disilene   
425 Si2H4 Disilene   
426 Si2H4 Disilene   
427 CH3BH2 methylborane 1A'Cs
428 C2H5 Ethyl radical 2A'Cs
429 C2H5- Ethyl anion 1A'Cs
430 C2H5+ Ethyl cation 1A1C2v
431 C2H6 Ethane 1A1gD3d
432 C2H6 Ethane 1A1'D3h
433 C2H6+ ethane cation 2BgC2h
434 C2H6+ ethane cation 2AgCi
435 CH3SiH3 methyl silane 1A1C3
436 Si2H6 disilane 1EuD3d
437 GeH3CH3 methyl germane 1A1C3v
438 C2H7+ Ethane, protonated 1AC2
439 LiN Lithium Nitride 3ΣC∞v
440 LiN Lithium Nitride 1ΣC∞v
441 LiN+ Lithium Nitride cation 4ΣC∞v
442 LiP Lithium monophosphide   
443 LiP Lithium monophosphide   
444 BeN Beryllium mononitride 4ΣC∞v
445 BeN Beryllium mononitride 2ΠC∞v
446 BeN- Beryllium mononitride anion 1ΣC∞v
447 BeN+ Beryllium mononitride cation 3ΣC∞v
448 BeN+ Beryllium mononitride cation 1ΣC∞v
449 MgN Magnesium Nitride   
450 MgN Magnesium Nitride   
451 BN- boron nitride anion 2ΣC∞v
452 AlN- aluminum mononitride anion 2ΣC∞v
453 AlN+ aluminum mononitride cation 2ΠC∞v
454 BP Boron monophosphide 3ΠC∞v
455 BP Boron monophosphide 1ΣC∞v
456 AlP Aluminum monophosphide 3ΣC∞v
457 AlP Aluminum monophosphide 3ΠC∞v
458 AlP Aluminum monophosphide 1ΣC∞v
459 GaN Gallium mononitride 3ΠC∞v
460 GaN Gallium mononitride 1ΣC∞v
461 GaP Gallium monophosphide 3ΣC∞v
462 GaP Gallium monophosphide 1ΣC∞v
463 GaAs Gallium arsenide 3Π 
464 GaAs Gallium arsenide 1Σ 
465 BN boron nitride 3ΠC∞v
466 BN boron nitride 1ΣC∞v
467 BN+ boron nitride cation 2ΠC∞v
468 AlN Aluminum nitride 3ΠiC∞v
469 AlN Aluminum nitride 1ΣC∞v
470 CN Cyano radical 2ΣC∞v
471 CN- cyanide anion 1ΣC∞v
472 CN+ Cyano cation 1ΣC∞v
473 CP Carbon monophosphide 2ΣC∞v
474 CP- carbon monophosphide anion 1ΣC∞v
475 CP+ carbon monophosphide cation 3ΣC∞v
476 CP+ carbon monophosphide cation 1ΣC∞v
477 SiN Silicon nitride 2ΣC∞v
478 SiN- silicon mononitride anion 1ΣC∞v
479 SiN+ silicon mononitride cation 3ΠC∞v
480 SiP Silicon monophosphide 2ΠC∞v
481 SiP- Silicon monophosphide anion 1ΣC∞v
482 SiP+ Silicon monophosphide cation 3ΣC∞v
483 SiP+ Silicon monophosphide cation 1ΣC∞v
484 N2 Nitrogen diatomic 1ΣgD∞h
485 N2 Nitrogen diatomic   
486 N2- nitrogen diatomic anion 2ΠgD∞h
487 N2+ diatomic nitrogen cation 2ΣgD∞h
488 PN Phosphorus mononitride 1ΣC∞v
489 PN- phosphorus nitride anion 2ΠC∞v
490 PN+ phosphorus nitride cation 2ΠC∞v
491 P2 Phosphorus diatomic 1ΣgD∞h
492 P2- phosphorus diatomic anion 2ΠgD∞h
493 P2+ phosphorus diatomic cation 2ΠUD∞h
494 AsN Arsenic mononitride 1ΣC∞v
495 AsP Arsenic monophosphide 1ΣC∞v
496 As2 Arsenic diatomic 1ΣgD∞h
497 HNB hydrogen nitrogen boron 2ΣC∞v
498 HNC hydrogen isocyanide 1ΣC∞v
499 HCN Hydrogen cyanide 1ΣC∞v
500 HCN- Hydrogen cyanide anion 2A'Cs
501 HCN+ hydrogen cyanide cation 2ΠC∞v
502 HNC+ hydrogen isocyanide cation   
503 HCP Phosphaethyne 1ΣC∞v
504 HCP+ Phosphaethyne cation   
505 NNH Dinitrogen monohydride 2A'Cs
506 NNH+ Dinitrogen monohydride cation 1ΣC∞v
507 HPO Hydrogen phosphorus oxide 1A'Cs
508 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
509 LiNH2 lithium amide   
510 HBNH Boranimine 1ΣC∞v
511 CNH2 Aminomethylidyne radical 2B2C2v
512 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
513 H2CN Dihydrogen cyanide radical 2B2C2v
514 H2CN+ hydrocyanonium cation 1A1C2v
515 HCNH methyleneazane 2A'CS cis
516 HCNH methyleneazane 2A'CS trans
517 HCNH+ N-protonated HCN 1ΣC∞v
518 H2NN Isodiazene   
519 N2H2 (E)-diazene 1AgC2h
520 N2H2 (Z)-Diazene 1A1C2v
521 N2H2+ trans-diazene cation 2AGC2h
522 CH2NH Methanimine 1A'Cs
523 CH2NH+ Methanimine cation   
524 CHNH2 aminomethylene   
525 CHNH2+ Aminocarbene cation   
526 CH2PH Phosphaethene 1A'Cs
527 BH2NH2 Boranamine   
528 CH2NH2+ methyleneamine cation 1A1C2v
529 N2H4 Hydrazine 1AC2
530 N2H4+ hydrazine cation 2AGC2h
531 P2H4 Diphosphine 1AC2
532 CH3NH2 methyl amine 1A'Cs
533 CH3NH2+ methyl amine cation 2A'Cs
534 CH3PH2 Methyl phosphine 1A'Cs
535 SiH3NH2 Silane, amino   
536 N2H5+ protonated hydrazine 1A'Cs
537 BH3PH3 borane phosphine   
538 BH3NH3 borane ammonia 1A1C3v
539 CH3NH3 methyl ammonium radical 2A1C3v
540 CH3NH3+ protonated methylamine 1A1C3v
541 CH3PH3+ methyl phosphine, protonated 1A1C3v
542 NH3NH3 Ammonia Dimer 1AgC2h
543 NH3NH3 Ammonia Dimer 1A'Cs
544 N2H7+ ammonia ammonium dimer   
545 LiO lithium oxide 2ΣC∞v
546 LiO- lithium oxide anion 1ΣC∞v
547 LiO- lithium oxide anion 3ΣC∞v
548 LiO+ lithium oxide cation 3ΣC∞v
549 LiO+ lithium oxide cation 1ΣC∞v
550 LiS Lithium monosulfide 2ΠC∞v
551 LiS+ Lithium sulfide cation 3ΣC∞v
552 NaO sodium monoxide 2ΣC∞v
553 NaO- sodium oxide anion 1ΣC∞v
554 NaO+ sodium oxide cation 3ΣC∞v
555 KO Potassium monoxide 2ΣC∞v
556 KO+ Potassium monoxide cation 3ΣC∞v
557 NaS Sodium sulfide 2ΠC∞v
558 CuO Copper Monoxide 2ΠC∞v
559 LiSe Lithium monoselenide   
560 BeO beryllium oxide 1ΣC∞v
561 BeO- Beryllium monoxide anion 2ΣC∞v
562 BeO+ Beryllium monoxide cation 2ΠC∞v
563 BeS beryllium sulfide 1ΣC∞v
564 MgO magnesium oxide 1Σ+C∞v
565 MgO- magnesium oxide anion 2ΣC∞v
566 MgO+ magnesium oxide cation 2ΠC∞v
567 CaO Calcium monoxide 1ΣC∞v
568 MgS magnesium sulfide 1ΣC∞v
569 MgS- magnesium sulfide anion 2ΣC∞v
570 MgS+ magnesium sulfide cation 2ΠC∞v
571 CaS Calcium sulfide 1ΣC∞v
572 ZnO zinc monoxide 1ΣC∞v
573 ZnS Zinc sulfide 1Σ+C∞v
574 BeS- Beryllium monosulfide anion 2ΣC∞v
575 BeS+ Beryllium monosulfide cation 2ΠC∞v
576 BO boron monoxide 2ΣC∞v
577 BO- boron monoxide anion 1ΣC∞v
578 AlO- Aluminum monoxide anion 1ΣC∞v
579 AlO+ aluminum monoxide cation 1ΣC∞v
580 BS boron sulfide 2ΣC∞v
581 BS- boron monosulfide anion 1ΣC∞v
582 BS+ boron monosulfide cation 1ΣC∞v
583 AlS Aluminum sulfide 2ΣC∞v
584 AlS- aluminum monosulfide anion 1ΣC∞v
585 AlS+ aluminum monosulfide cation 1ΣC∞v
586 ScO Scandium monoxide 2ΣC∞v
587 GaO Gallium monoxide 2ΣC∞v
588 GaS Gallium monosulfide   
589 BO+ boron monoxide cation 1ΣC∞v
590 CO Carbon monoxide 1ΣC∞v
591 CO Carbon monoxide 3ΠC∞v
592 CO- carbon monoxide anion 2ΠC∞v
593 CO+ carbon monoxide cation 2ΣC∞v
594 CS carbon monosulfide 1ΣC∞v
595 CS- carbon monosulfide anion 2ΠC∞v
596 CS+ carbon monosulfide cation 2ΣC∞v
597 SiO Silicon monoxide 1ΣC∞v
598 SiO+ silicon monoxide cation 2ΣC∞v
599 SiS silicon monosulfide 1ΣC∞v
600 SiS- silicon monosulfide anion 2ΠC∞v
601 SiS+ silicon monosulfide cation 2ΣC∞v
602 TiO Titanium monoxide 3ΔC∞v
603 CSe Carbon monoselenide 1ΣC∞v
604 CSe- Carbon monoselenide anion 2ΠC∞v
605 CSe+ Carbon monoselenide cation 2ΣC∞v
606 GeO Germanium monoxide 1ΣC∞v
607 GeO+ Germanium monoxide cation 2ΣC∞v
608 GeS Germanium monosulfide 1ΣC∞v
609 SiSe Silicon Monoselenide   
610 SiSe+ Silicon Monoselenide cation   
611 GeSe Germanium monoselenide   
612 NO Nitric oxide 2ΠC∞v
613 NO- nitric oxide anion 3ΣC∞v
614 NO- nitric oxide anion 1ΔC∞v
615 NO+ nitric oxide cation 1ΣC∞v
616 NS Mononitrogen monosulfide 2ΠC∞v
617 NS- nitrogen sulfide anion 3ΣC∞v
618 NS- nitrogen sulfide anion 1ΣC∞v
619 NS+ nitrogen sulfide cation 1ΣC∞v
620 PO Phosphorus monoxide 2ΠC∞v
621 PO- phosphorus monoxide anion 3ΣC∞v
622 PO+ phosphorus monoxide cation 1ΣC∞v
623 PS phosphorus sulfide 2ΣC∞v
624 PS- phosphorus monosulfide anion 3ΣC∞v
625 PS- phosphorus monosulfide anion 1ΣC∞v
626 PS+ phosphorus monosulfide cation 1ΣC∞v
627 VO Vanadium monoxide 4Σ- 
628 AsO Arsenic monoxide 2ΠC∞v
629 NSe Nitrogen monoselenide 2ΠC∞v
630 AsS Arsenic monosulfide 2ΠC∞v
631 PSe Phosphorus monoselenide 2ΠC∞v
632 AsSe Arsenic monoselenide 2ΠC∞v
633 O2 Oxygen diatomic 3ΣgD∞h
634 O2 Oxygen diatomic 1ΔgD∞h
635 O2- oxygen diatomic anion 2ΠD∞h
636 O2-- dioxygen dianion   
637 O2+ diatomic oxygen cation 2ΠgD∞h
638 SO Sulfur monoxide 3ΣC∞v
639 SO Sulfur monoxide 1ΣC∞v
640 SO- sulfur monoxide anion 2ΠC∞v
641 SO+ sulfur monoxide cation 2ΠC∞v
642 S2 Sulfur diatomic 3ΣgD∞h
643 S2 Sulfur diatomic 1ΣD∞h
644 S2- sulfur diatomic anion 2ΠD∞h
645 S2+ sulfur diatomic cation 2ΠD∞h
646 SeO Selenium monoxide 3ΣC∞v
647 SeO Selenium monoxide 1?C∞v
648 SeO- selenium monoxide anion 2ΠC∞v
649 SeO+ selenium monoxide cation 2ΠC∞v
650 SeS Selenium monosulfide 3ΣC∞v
651 SeS- selenium monosulfide anion 2ΠC∞v
652 SeS+ selenium monosulfide cation 2ΠC∞v
653 TeO Tellurium monoxide   
654 Se2 Selenium diatomic 3ΣgD∞h
655 Se2 Selenium diatomic 1Σg+D∞h
656 Se2- selenium diatomic anion 2ΠD∞h
657 Se2+ selenium diatomic cation 2ΠgD∞h
658 Te2 Tellurium diatomic   
659 LiOH lithium hydroxide 1ΣC∞v
660 NaOH sodium hydroxide 1ΣC∞v
661 KOH Potassium hydroxide 1ΣC∞v
662 BeOH beryllium monohydroxide 2A'Cs
663 BeOH beryllium monohydroxide 2ΣC∞v
664 MgOH magnesium hydroxide 2A'Cs
665 CaOH Calcium monohydroxide 2Σ+C∞v
666 HBO Boron hydride oxide 1ΣC∞v
667 HBS hydrogen boron sulfide 1ΣC∞v
668 COH Hydroxymethylidyne   
669 COH+ Carbon Monoxide, protonated 1ΣC∞v
670 HCO Formyl radical 2A'Cs
671 HCO- formyl anion 1A'Cs
672 HCO+ Formyl cation 1ΣC∞v
673 HCS Thioformyl radical 2A'Cs
674 HCS- Thioformyl anion 1A'Cs
675 HCS+ Thioformyl cation 1ΣC∞v
676 HNO Nitrosyl hydride 1A'Cs
677 HNO- Nitrosyl hydride anion 2A"Cs
678 HNO+ Nitrosyl hydride cation 2A'Cs
679 NOH Hydroxyimidogen 3A"Cs
680 NOH+ O-protonated nitric oxide 2A'Cs
681 HNS Sulfur imide 1A'Cs
682 HNS- Sulfur imide anion 2ACs
683 HO2 Hydroperoxy radical 2A"Cs
684 HO2- Hydroperoxy anion 1A'Cs
685 HO2+ Hydroperoxy cation 3A"Cs
686 HO2+ Hydroperoxy cation 1A'Cs
687 HSO+ Sulfur Monoxide, S-protonated   
688 SOH Sulfur Hydroxide   
689 SOH+ Sulfur Monoxide, protonated   
690 HS2 Thiosulfeno radical 2A"Cs
691 H2CO Formaldehyde 1A1C2v
692 H2CO- formaldehyde anion 2A'Cs
693 H2CO- formaldehyde anion   
694 H2CO+ formaldehyde cation 2B2C2v
695 HOCH hydroxycarbene 1A'CS trans
696 HOCH hydroxycarbene 1A'CS cis
697 H2CS Thioformaldehyde 1A1C2v
698 H2CS- thioformaldehyde anion   
699 H2CS- thioformaldehyde anion   
700 H2CS+ thioformaldehyde cation 2B2C2v
701 H2CSe Selenoformaldehyde   
702 H2NO nitroxide 2B1C2v
703 H2NO nitroxide 2A'Cs
704 H2O2 Hydrogen peroxide 1AC2
705 H2O2 Hydrogen peroxide 1AgC2h
706 H2O2+ Hydrogen peroxide cation 2BgC2h
707 H2O2+ Hydrogen peroxide cation 2A1C2v
708 H2OO water oxide   
709 HOSH hydrogen thioperoxide   
710 H2S2 Disulfane 1AC2
711 H2S2+ hydrogen disulfide cation 2BgC2h
712 H2Se2 hydrogen diselenide   
713 CH2OH Hydroxymethyl radical 2AC1
714 CH2OH+ hydroxymethyl cation 1A'Cs
715 CH3O- methoxy anion 1A1C3v
716 CH3O+ Methoxy cation 3A1C3v
717 H2CSH+ Thioformaldehyde, protonated 1A'Cs
718 NH2OH hydroxylamine 1A'Cs
719 NH2OH+ Hydroxylamine cation   
720 NH3O Ammonia Oxide 1A1C3v
721 H2POH Phosphinous acid 1A1'CS trans
722 H2POH Phosphinous acid 1A1'CS cis
723 H3PO Phosphine oxide 1A1C3v
724 NH2SH Thiohydroxylamine   
725 NH2SH Thiohydroxylamine   
726 NH3S sulfidoazane   
727 H3O2+ hydrogen peroxide, protonated 1A'Cs
728 CH3OH Methyl alcohol 1A'Cs
729 CH3OH- Methyl alcohol anion 2A'Cs
730 CH3OH- Methyl alcohol anion 2A'CS eclipsed
731 CH3OH+ Methyl alcohol cation 2A"Cs
732 CH3OH+ Methyl alcohol cation 2AC1
733 CH3SH Methanethiol 1A'Cs
734 CH3SH+ Methanethiol cation 2A"Cs
735 SiH3OH silanol   
736 CH3SeH Methane selenol 1A'Cs
737 NH2OH2+ protonated hydroxylamine   
738 NH3OH+ N-protonated hydroxylamine   
739 H2OH2O water dimer 1A'Cs
740 CH3OH2+ Methanol, protonated 1A'Cs
741 CH3SH2+ protonated methylsulfide 1A'Cs
742 H5O2+ Dihydroxonium ion 1AC2
743 LiF lithium fluoride 1ΣC∞v
744 LiCl lithium chloride 1ΣC∞v
745 LiCl- lithium chloride anion 2ΣC∞v
746 LiCl+ lithium chloride cation 2ΠC∞v
747 NaF sodium fluoride 1ΣC∞v
748 NaF- sodium fluoride anion 2ΣC∞v
749 NaF+ sodium fluoride cation 2ΣC∞v
750 KF Potassium Fluoride 1ΣC∞v
751 NaCl Sodium Chloride 1ΣC∞v
752 NaCl- sodium chloride anion 2ΣC∞v
753 NaCl+ sodium chloride cation 2ΠC∞v
754 KCl Potassium Chloride 1ΣC∞v
755 CuF Copper monofluoride 1ΣC∞v
756 LiBr Lithium Bromide 1ΣC∞v
757 LiBr- lithium bromide anion 2ΣC∞v
758 LiBr+ lithium bromide cation 2ΠC∞v
759 CuCl Copper monochloride 1ΣC∞v
760 NaBr Sodium Bromide 1ΣC∞v
761 NaBr- sodium bromide anion 2ΣC∞v
762 NaBr+ sodium bromide cation 2ΠC∞v
763 KBr Potassium Bromide 1ΣC∞v
764 LiI Lithium Iodide   
765 NaI Sodium Iodide   
766 LiF- lithium fluoride anion 2ΣC∞v
767 LiF+ lithium fluoride cation 2ΠC∞v
768 BeF Beryllium monofluoride 2ΣC∞v
769 BeF- Beryllium monofluoride anion 1ΣC∞v
770 BeF+ Beryllium monofluoride cation 1ΣC∞v
771 BeCl beryllium monochloride 2ΣC∞v
772 MgF Magnesium monofluoride 2ΣC∞v
773 MgF- magnesium fluoride anion 1ΣC∞v
774 MgF+ magnesium fluoride cation 1ΣC∞v
775 CaF Calcium monofluoride 2ΣC∞v
776 MgCl magnesium monochloride 2ΣC∞v
777 MgCl- magnesium monochloride anion 1ΣC∞v
778 MgCl+ magnesium monochloride cation 1ΣC∞v
779 CaCl calcium monochloride 2ΣC∞v
780 TiCl Titanium Monochloride 4ΣC∞v
781 ZnF Zinc monofluoride 2ΣC∞v
782 ZnCl Zinc monochloride 2ΣC∞v
783 CaBr Calcium monobromide   
784 BeCl- beryllium monochloride anion 1ΣC∞v
785 BeCl+ beryllium monochloride cation 1ΣC∞v
786 BF Boron monofluoride 1ΣC∞v
787 BF- Boron monofluoride anion 2ΠC∞v
788 BF+ Boron monofluoride cation 2ΣC∞v
789 AlF Aluminum monofluoride 1Σ+C∞v
790 AlF- Aluminum monofluoride anion 2ΠC∞v
791 AlF+ Aluminum monofluoride cation 2ΣC∞v
792 BCl boron monochloride 1ΣC∞v
793 BCl- boron monochloride anion 2ΠC∞v
794 BCl+ boron monochloride cation 2ΣC∞v
795 AlCl Aluminum monochloride 1ΣC∞v
796 AlCl- aluminum monochloride anion 2ΠC∞v
797 AlCl+ aluminum monochloride cation 2ΣC∞v
798 ScF Scandium monofluoride 1ΣC∞v
799 BBr Boron monobromide 1ΣC∞v
800 GaF Gallium monofluoride 1ΣC∞v
801 GaF+ Gallium monofluoride cation 2ΣC∞v
802 AlBr Aluminum monobromide   
803 GaCl Gallium monochloride 1ΣGC∞v
804 GaCl+ Gallium monochloride cation 2ΣC∞v
805 AlI Aluminum monoiodide   
806 GaBr Gallium monobromide   
807 CF Fluoromethylidyne 2ΠC∞v
808 CF- carbon monofluoride anion 3ΣC∞v
809 CF- carbon monofluoride anion 1ΣC∞v
810 CF+ carbon monofluoride cation 1ΣC∞v
811 CCl carbon monochloride 2ΠC∞v
812 CCl- carbon monochloride anion 3ΣC∞v
813 CCl+ carbon monochloride cation 1ΣC∞v
814 SiF silicon monofluoride 2ΠC∞v
815 SiF- silicon monofluoride anion 3ΣC∞v
816 SiF+ silicon monofluoride cation 1ΣC∞v
817 SiCl Clorosilylidyne 2ΠC∞v
818 SiCl- silicon monochloride anion 3ΣC∞v
819 SiCl+ silicon monochloride cation 1ΣC∞v
820 CBr Carbon monobromide 2ΠC∞v
821 GeF Germanium monofluoride 2ΠC∞v
822 GeF+ Germanium monofluoride cation 1ΣC∞v
823 GeCl Germanium monochloride 2ΠC∞v
824 GeCl+ Germanium monochloride cation   
825 SiBr Silicon monobromide 2ΠC∞v
826 SiBr+ Silicon monobromide cation   
827 NF nitrogen fluoride 3ΣC∞v
828 NF nitrogen fluoride 1ΣC∞v
829 NF- nitrogen monofluorine anion 2ΠC∞v
830 NF+ nitrogen monofluoirde cation 2ΠC∞v
831 NCl nitrogen monochloride 3ΣC∞v
832 NCl nitrogen monochloride 1ΣC∞v
833 NCl- nitrogen monochloride anion 2ΠC∞v
834 NCl+ nitrogen monochloride cation 2ΠC∞v
835 PF phosphorus monofluoride 3ΣC∞v
836 PF phosphorus monofluoride 1ΔC∞v
837 PF- phosphorus monofluoride anion 2ΠC∞v
838 PF+ phosphorus monofluoride cation 2ΠC∞v
839 PCl phosphorus chloride 3ΣC∞v
840 PCl phosphorus chloride 1ΣC∞v
841 PCl- phosphorus monochloride anion 2ΠC∞v
842 PCl+ phosphorus monochloride cation 2ΠC∞v
843 AsF Arsenic monofluoride 3ΣC∞v
844 AsF Arsenic monofluoride 1ΔC∞v
845 NBr nitrogen monobromide 3Σ-C∞v
846 AsCl Arsenic monochloride 3ΣC∞v
847 PBr Phosphorus monobromide   
848 FO Oxygen monofluoride 2ΠC∞v
849 FO- flourine oxide anion 1ΣC∞v
850 FO+ fluorine monoxide cation 3ΣC∞v
851 ClO Monochlorine monoxide 2ΠC∞v
852 ClO- chlorine monoxide anion 1ΣC∞v
853 ClO+ chlorine monoxide cation 3ΣC∞v
854 ClO+ chlorine monoxide cation 1ΣC∞v
855 SF Monosulfur monofluoride 2ΠC∞v
856 SF- sulfur monofluoride anion 1ΣC∞v
857 SF+ sulfur monofluoride cation 3ΣC∞v
858 SF+ sulfur monofluoride cation 1ΣC∞v
859 SCl sulfur monochloride 2ΠC∞v
860 SCl- sulfur monochloride anion 1ΣC∞v
861 SCl+ sulfur monochloride cation 3ΣgC∞v
862 SCl+ sulfur monochloride cation 1ΣC∞v
863 BrO Bromine monoxide 2ΠC∞v
864 BrO- Bromine monoxide anion 1ΣC∞v
865 BrO+ Bromine monoxide cation   
866 SeF Selenium monofluoride 2ΠC∞v
867 SBr Sulfur monobromide radical   
868 SBr+ Sulfur monobromide cation   
869 SeCl Selenium monochloride 2ΠC∞v
870 IO Iodine monoxide   
871 SeBr Selenium monobromide   
872 BrCl Bromine monochloride 1ΣC∞v
873 F2 Fluorine diatomic 1ΣgD∞h
874 F2- flourine diatomic anion 2ΣuD∞h
875 F2+ flourine diatomic cation 2ΠgD∞h
876 ClF Chlorine monofluoride 1Σ+C∞v
877 ClF+ clorine monofluoride cation 2ΠC∞v
878 Cl2 Chlorine diatomic 1ΣgD∞h
879 Cl2- chlorine diatomic anion 2ΣuD∞h
880 Cl2+ chlorine diatomic cation 2ΠgD∞h
881 BrF Bromine monofluoride 1ΣC∞v
882 BrF- bromine fluoride anion 2ΣC∞v
883 BrF+ bromine fluoride cation 2ΠC∞v
884 BrCl- bromine chloride anion 2ΣC∞v
885 BrCl+ bromine chloride cation 2ΠC∞v
886 IF Iodine monofluoride 1ΣC∞v
887 Br2 Bromine diatomic 1ΣgD∞h
888 Br2- bromine diatomic anion 2ΣuD∞h
889 Br2+ bromine diatomic cation 2ΠgD∞h
890 ICl Iodine monochloride 1ΣC∞v
891 IBr Iodine monobromide 1ΣC∞v
892 I2 Iodine diatomic 1ΣgD∞h
893 I2+ Iodine diatomic cation 2ΠgD∞v
894 HCF Fluoromethylene 1A'Cs
895 HCF Fluoromethylene 3A"Cs
896 HCCl Chloromethylene 1A'Cs
897 HCCl Chloromethylene 3A"Cs
898 HSiF fluorosilylene   
899 HSiCl Chlorosilylene   
900 HSiBr monobromosilylene   
901 CHBr bromomethylene 1A'Cs
902 CHBr bromomethylene 3A"Cs
903 HOF Hypofluorous acid 1A'Cs
904 DOCl Hypochlorous acid-d 1A'Cs
905 HOCl hypochlorous acid 1A'Cs
906 HOCl+ hypochlorous acid cation   
907 HOBr Hypobromous acid 1A'Cs
908 HOBr+ Hypobromous acid cation 2A"Cs
909 HOI Hypoiodous acid   
910 F2H+ Fluorine, protonated 1A'Cs
911 FHF- Hydrogen difluoride anion 1ΣgD∞h
912 ClFH+ Chlorine fluoride, F-protonated   
913 FClH+ Chlorine fluoride, Cl-protonated   
914 Cl2H+ Chlorine, protonated 1A'Cs
915 CH2Br bromomethyl radical 2A'Cs
916 CH2Br bromomethyl radical   
917 CH2F fluoromethyl radical 2ACs
918 CH2F+ fluoromethyl cation   
919 CH2Cl+ chloromethyl cation   
920 CH2Cl chloromethyl radical 2A'Cs
921 CH2Cl chloromethyl radical 2B1C2v
922 NH2F monofluoroamine 1A'Cs
923 NH2Cl chloramine 1A'Cs
924 CH3F+ methyl fluoride cation   
925 CD3F methylfluoride-d3 1A1C3v
926 CH3F Methyl fluoride 1A1C3v
927 CD3Cl methyl chloride d3 1A1C3v
928 CH3Cl Methyl chloride 1A1C3v
929 CH3Cl+ Methyl chloride cation   
930 SiH3F monofluorosilane 1A1C3v
931 SiH3Cl chlorosilane 1A1C1
932 CH3Br methyl bromide 1A1C3v
933 GeH3F monofluorogermane   
934 GeH3Cl monochlorogermane   
935 SiH3Br bromosilane 1A1C3v
936 CH3I methyl iodide 1A1C3v
937 SiH3I Silyl Iodide   
938 NH3Cl+ protonated monochloroammonia   
939 CH3ClH+ methyl chloride, protonated   
940 NH4Cl Ammonium chloride   
941 LiNe+ Lithium Neon cation   
942 Ne2 Neon diatomic 1ΣgD∞h
943 Ne2+ Neon diatomic cation 2ΣuD∞h
944 Ar2 Argon diatomic 1SgD∞h
945 Ar2+ Argon diatomic cation 2ΣuD∞h
946 Li3 Lithium trimer 2B2C2v
947 Li3+ Lithium trimer cation 1A1'D3h
948 C3 carbon trimer 1ΣgD∞h
949 C3 carbon trimer 1A1C2v
950 C3+ carbon trimer cation 2ΣuD∞h
951 SiC2 Silicon dicarbide   
952 C3H3 cyclopropenyl radical 2A'Cs
953 C3H3 Propargyl radical 2B1Cs
954 C3H3- Propargyl anion 1A'Cs
955 C3H3+ cyclopropenyl cation 1A1D3h
956 C3H3+ Propargyl cation 1A1C2v
957 C3H4 cyclopropene 1A1C2v
958 CH2CCH2 allene 1A1D2d
959 CH3CCH propyne 1A'C3v
960 C3H5 Allyl radical 2A2C2v
961 C3H5+ Allyl cation 1A1C2v
962 CH3CHCH 1-propenyl radical 2A'Cs
963 Zn(CH3)2 dimethyl zinc 1A1'D3h
964 Zn(CH3)2 dimethyl zinc 1A1C2v
965 C3H6 Cyclopropane 1A1'D3h
966 CH2CHCH3 Propene 1A'Cs
967 C3H7 n-Propyl radical 2A"C1
968 C3H7+ cyclopropane, protonated   
969 CH3CHCH3 Isopropyl radical 2AC2
970 CH3CHCH3+ Isopropyl cation 1AC2
971 C3H8 Propane 1A1C2v
972 SiH2(CH3)2 dimethylsilane 1A1C2v
973 Si3H8 trisilane   
974 LiCN lithium cyanide 1ΣC*V LiCN
975 LiCN lithium cyanide 1A'Cs
976 LiCN lithium cyanide 1ΣC*V LiNC
977 NaCN Sodium Cyanide 1ΣC∞v
978 NaCN Sodium Cyanide 1ACs
979 NaCN Sodium Cyanide 1ΣC∞v
980 KCN Potassium cyanide 1ΣC∞v
981 KCN Potassium cyanide 1ΣC∞v
982 KCN Potassium cyanide 1A'Cs
983 ZnCN Zinc monocyanide 2ΣC∞v
984 ZnNC Zinc isocyanide 2ΣC∞v
985 AlCN Aluminum monocyanide   
986 AlNC Aluminum isocyanide   
987 CN2 3H-Diazirin-3-ylidene 1A1C2v
988 CNN Diazocarbene   
989 NCN Cyanoimidogen 3ΣgD∞h
990 NCN Cyanoimidogen 1ΣgD∞h
991 N3 azide radical 2ΠgD∞h
992 N3- azide anion 1ΣGD∞h
993 N3+ azide cation 3ΣgD∞h
994 N3+ azide cation 3ΣC∞v
995 HCCN cyanomethylene 3A"Cs
996 HCCN cyanomethylene 3ΣC∞v
997 HCCN cyanomethylene   
998 HN3 hydrogen azide 1A'Cs
999 HN3+ Hydrazoic acid cation   
1000 HNCNH diiminomethane 1AC2
1001 CH2N2 diazirine 1A1C2v
1002 CH2NN diazomethane 1A1C2v
1003 NH2CN cyanamide 1A1C2v
1004 HNNNH+ 1,2-Triazadienium   
1005 NH2NN+ hydrazoic acid, protonated   
1006 CH3CN Acetonitrile 1A1C3v
1007 CH3CN- acetonitrile anion 2EC3v
1008 CH3CN- acetonitrile anion 2A'Cs
1009 CH3CN+ Acetonitrile cation 2EC3v
1010 CH3CN+ Acetonitrile cation 2A"Cs
1011 CH3NC methyl isocyanide 1A1C3v
1012 CHNCH2 2H-Azirine   
1013 CHNHCH 1H-Azirine   
1014 H2CCNH Ethenimine   
1015 H2CNCH methyleneaminomethylene   
1016 HCCNH2 Ethynamine   
1017 HCNCH2+ 2H-Azirine cation   
1018 HNCNH2+ diiminomethane, protonated 1A'Cs
1019 NCNH3+ Cyanamide, protonated 1A1C3v
1020 NH2CNH+ cyanamide, cn protonated   
1021 NH3CN+ cyanamide, amine protonated   
1022 CH2CHNH vinylazine 2A"CS cis
1023 CH2CHNH vinylazine 2A"CS trans
1024 CH3CHN methylmethaniminyl radical 2A'Cs
1025 NHCHNH2 aminomethanimine 1AC1
1026 C2H5N Aziridine 1A'C1
1027 CH2CHNH2 aminoethene 1AC1
1028 CH2NCH3 N-methylmethanimine 1A'Cs
1029 CH3CHNH ethanimine 1A'CS NH up
1030 CH3CHNH ethanimine 1A'CS NH down
1031 C2H5NH+ Protonated Aziridine 1A1C2v
1032 C2H6N+ aziridine, protonated 1A1C2v
1033 NH2CH2NH2 diaminomethane 1A1C2v
1034 CH3CH2NH2 Ethylamine 1A'Cs
1035 CH3CH2NH2 Ethylamine   
1036 CH3NHCH3 Dimethylamine 1A'Cs
1037 CH3PHCH3 dimethylphosphine 1A'Cs
1038 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1039 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1040 Li2O dilithium oxide 1ΣgD∞h
1041 Li2O+ dilithium oxide cation 2ΠD∞h
1042 Li2S dilithium sulfide 1ΣGD∞h
1043 Li2S dilithium sulfide 1A1C2v
1044 Na2O disodium monoxide 1ΣgLinear
1045 Na2O disodium monoxide 1A1C2v
1046 Na2S Sodium sulfide   
1047 Na2S Sodium sulfide   
1048 LiO2 Lithium dioxide   
1049 NaO2 Sodium superoxide   
1050 CCO Dicarbon monoxide 3ΣC∞v
1051 CCO Dicarbon monoxide 1ΠC∞v
1052 CNO- fulminate 1ΣC∞v
1053 NCO isocyanato radical 2ΠC∞v
1054 NCO- cyanate 1ΣC∞v
1055 SCN thiocyanato radical 2ΠC∞v
1056 SCN- thiocyanide anion 1ΣC∞v
1057 BO2 Boron dioxide 2A'D∞h
1058 BO2- Boron dioxide anion 1ΣgD∞h
1059 BO2+ Boron dioxide cation 3ΣgD∞h
1060 N2O Nitrous oxide 1ΣC∞v
1061 N2O- Nitrous oxide anion 2A'Cs
1062 N2O+ Nitrous oxide cation 2ΠC∞v
1063 NNS Nitrogen sulfide 1ΣC∞v
1064 PPO Phosphorus oxide phosphide 1ΣC∞v
1065 CO2 Carbon dioxide 1ΣgD∞h
1066 CO2- Carbon dioxide anion 2A1C2v
1067 CO2+ Carbon dioxide cation 2ΠgD∞h
1068 CO2+ Carbon dioxide cation 2ΠC∞v
1069 OCS Carbonyl sulfide 1ΣC∞v
1070 OCS+ Carbonyl sulfide cation 2ΠC∞v
1071 SiO2 silicon dioxide 1ΣgD∞h
1072 CS2 Carbon disulfide 1ΣgD∞h
1073 CS2- Carbon disulfide anion 2A1C2v
1074 CS2+ Carbon disulfide cation 2ΠD∞h
1075 TiO2 Titanium dioxide 1A1C2v
1076 SiS2 Silicon disulfide 1ΣGD∞h
1077 GeO2 Germanium dioxide 1ΣgD∞h
1078 OCSe Carbonyl selenide 1ΣC∞v
1079 SCSe Carbon sulfide selenide   
1080 GeS2 Germanium disulfide 1ΣGD∞h
1081 CSe2 Carbon diselenide 1A1D∞h
1082 SCTe Carbon sulfide Telluride   
1083 NO2 Nitrogen dioxide 2A1C2v
1084 NO2- Nitrogen dioxide anion 1A1C2v
1085 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1086 NSO sulfinyl amidogen   
1087 PO2 Phosphorus dioxide 2A1C2v
1088 PO2- Phosphorus dioxide anion 1A1C2v
1089 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1090 SNO Nitrogen oxide sulfide   
1091 AsO2 Aresenic dioxide 2A1C2v
1092 O3 Ozone 1A1Cs
1093 O3- Ozone anion 2B1C2v
1094 SO2 Sulfur dioxide 1A1C2v
1095 SO2- Sulfur dioxide anion 2B1C2v
1096 SO2+ Sulfur dioxide cation 2A1C2v
1097 SSO Disulfur monoxide 1A'Cs
1098 S3 Sulfur trimer 1A1C2v
1099 S3 Sulfur trimer   
1100 S3- Sulfur trimer anion 2B1C2v
1101 S3+ Sulfur trimer cation 2B2C2v
1102 SeO2 Selenium dioxide 1A1C2v
1103 SeO2+ Selenium dioxide cation 2A1C2v
1104 TeO2 Tellurium Dioxide   
1105 HCCO ketenyl radical 2ΠC∞v
1106 HCCO ketenyl radical 2A"Cs
1107 HCNO fulminic acid 1ΣC∞v
1108 HCNO fulminic acid 1A'Cs
1109 HNCO Isocyanic acid 1A'Cs
1110 HOCN cyanic acid 1A'Cs
1111 HNCS Isothiocyanic acid   
1112 HNCS Isothiocyanic acid   
1113 HSCN thiocyanic acid 1A'Cs
1114 HCO2- formate anion 1A1C2v
1115 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1116 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1117 HCOO formate neutral radical 2A'Cs
1118 HOCO Hydrocarboxyl radical 1A'cis
1119 HOCO Hydrocarboxyl radical 1A'trans
1120 HOCO+ Hydrocarboxyl cation 1A'Cs
1121 HNO2 Nitrous acid 1A'Cs
1122 HNO2+ nitrous acid cation 2A'Cs
1123 O3H+ protonated ozone 1A'Cs
1124 O3H+ protonated ozone   
1125 SO2H+ protonated sulfur dioxide 1A'Cs
1126 C2H2O Oxirene 1A1C2v
1127 CH2CO Ketene 1A1C2v
1128 CH2CO+ Ketene cation 2B1C2v
1129 HCCOH ethynol 1A'Cs
1130 CH2CS Thioketene   
1131 Be(OH)2 Beryllium hydroxide   
1132 Be(OH)2 Beryllium hydroxide   
1133 Be(OH)2 Beryllium hydroxide   
1134 Mg(OH)2 Magnesium dihydroxide 1AC2
1135 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1136 NH2NO Nitrosamide 1AC1
1137 CH2O2 Dioxirane 1A1C2v
1138 H2COO Dioxymethyl radical 2A'Cs
1139 H2COO+ dioxymethyl cation 2A'Cs
1140 HCOOH Formic acid 1A'Cs
1141 HCOOH Formic acid   
1142 H2O3 Hydrogen trioxide 1AC2
1143 HSSSH trisulfane 1AC2
1144 HSSSH trisulfane 1A'Cs
1145 NaOCH3 Sodium methoxide 1A1C3v
1146 CH2BOH hydroxy(methylene)borane 1A'Cs
1147 BH3CO Borane carbonyl 1A1C3v
1148 CH3BO Borane, methyloxo- 1A1C3v
1149 CH2CHO Vinyloxy radical 2A"Cs
1150 CH2COH+ ketene, protonated   
1151 CH3CO Acetyl radical 2A'Cs
1152 CH3CO+ acetyl cation 1A1C3v
1153 CH2NOH formaldoxime 1A'Cs
1154 CH3NO nitrosomethane 1A'Cs
1155 CHONH2 formamide 1A'Planar
1156 CHONH2 formamide 1ANon-Planar
1157 CNOH3 1,2-oxaziridine 1AC1
1158 HOCHNH hydroxymethylimine 1A'CS H all up
1159 HOCHNH hydroxymethylimine 1A'CS OH down
1160 HOCHNH hydroxymethylimine 1A'CS CH up
1161 CHSNH2 thioformamide   
1162 NHCHSH Methanimidothioic acid   
1163 CH2OOH CH2OOH radical 2AC1
1164 CH3OO methylperoxy radical 2A"Cs
1165 CH3OO- methylperoxy anion 1A'Cs
1166 CH3OO+ methylperoxy cation 1A'Cs
1167 C2H4O Ethylene oxide 1A1C2v
1168 C2H4O+ ethylene oxide cation   
1169 CH2CHOH ethenol 1A'Cs
1170 CH3CHO Acetaldehyde 1A'Cs
1171 CH3CHO+ acetaldehyde cation   
1172 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1173 C2H4S Thiirane 1A1C2v
1174 CH2CHSH Ethenethiol   
1175 CH3CHS Thioacetaldehyde 1A'C1
1176 H2CONH2+ protonated formamide 1A'Cs
1177 NH2CHOH+ Formamide, O-protonated   
1178 CH2(OH)2 methanediol 1AC2
1179 CH3OOH Methyl peroxide 1AC1
1180 CH3SSH Hydrogen methyl disulfide   
1181 HSCH2SH Methanedithiol   
1182 C2H4OH+ ethylene oxide, protonated 1A'Cs
1183 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1184 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1185 CH3CH2O Ethoxy radical 2A'Cs
1186 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1187 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1188 CH3OCH2 methoxymethyl radical 2AC1
1189 NH2CH2OH aminomethanol   
1190 CH3CH2OH Ethanol 1A'Cs
1191 CH3OCH3 Dimethyl ether 1A1C2v
1192 CH3CH2SH ethanethiol 1A'Cs
1193 CH3CH2SH ethanethiol 1AC1
1194 CH3SCH3 Dimethyl sulfide 1A1C2v
1195 CH3SCH3+ dimethyl sulfide cation   
1196 CH3SeCH3 dimethylselenide 1A1C2v
1197 CuF2 Copper difluoride 2ΠgD∞h
1198 ZnF2 Zinc difluoride 1ΣGD∞h
1199 CNF iso cyanogen fluoride 1ΣC∞v
1200 FCN Cyanogen fluoride 1ΣC∞v
1201 ClCN chlorocyanogen 1ΣC∞v
1202 BrCN Cyanogen bromide 1ΣC∞v
1203 ICN Cyanogen iodide 1ΣC∞v
1204 FBO Boron monofluoride monoxide   
1205 BeF2 Beryllium fluoride 1ΣgD∞h
1206 MgF2 Magnesium fluoride 1ΣgD∞h
1207 BeCl2 Beryllium chloride 1ΣgD∞h
1208 MgCl2 Magnesium dichloride 1ΣgC2v
1209 CaCl2 Calcium Chloride 1ΣgD∞h
1210 ZnCl2 Zinc dichloride 1ΣGD∞h
1211 BeBr2 Beryllium bromide   
1212 CaBr2 Calcium dibromide   
1213 CaF2 Calcium difluoride 1ΣgC2v
1214 FCO Carbonyl fluoride 2A'Cs
1215 FCO+ Carbonyl fluoride cation 1ΣC∞v
1216 ClCO carbonyl monochloride 2A'Cs
1217 BF2 Boron difluoride radical 2A1C2v
1218 FNO Nitrosyl fluoride 1A'Cs
1219 ClNO Nitrosyl chloride 1A'Cs
1220 FNS Thionitrosyl fluoride 1A'Cs
1221 FSN Thiazyl fluoride 1A'Cs
1222 OPCl Phosphorus oxychloride   
1223 BrNO Nitrosyl bromide 1A'Cs
1224 INO Nitrosyl iodide 1A'Cs
1225 CF2 Difluoromethylene 1A1D∞h
1226 CF2 Difluoromethylene 3B1C2v
1227 CF2- Difluoromethylene anion 2B1C2v
1228 CF2+ Difluoromethylene cation 2A1C2v
1229 CFCl chlorofluoromethylene 1A'Cs
1230 SiF2 Silicon difluoride 1A1C2v
1231 SiF2 Silicon difluoride 3B1C2v
1232 SiF2+ Silicon difluoride cation 2A1C2v
1233 CCl2 dichloromethylene 1A1C2v
1234 CCl2- dichloromethylene anion 2B1C2v
1235 CCl2+ dichloromethylene cation 2A1C2v
1236 SiCl2 Dichlorosilylene 1A1C2v
1237 GeF2 Germanium difluoride 1A1C2v
1238 GeCl2 Germanium dichloride 1A1C2v
1239 CBr2 dibromomethylene 1A1C2v
1240 CBr2 dibromomethylene 3B1C2v
1241 FOO+ Fluorine dioxide cation   
1242 ClOO chloroperoxy radical 2A"Cs
1243 ClOO+ chloroperoxy cation 1A'Cs
1244 OClO Chlorine dioxide 2B1D∞h
1245 OClO- Chlorine dioxide anion 1A'Cs
1246 OClO+ Chlorine dioxide cation 1A1C2v
1247 ClSO Sulfur chloride oxide 2A"Cs
1248 ClS2 Sulfur chloride 2A"Cs
1249 BrOO Bromine dioxide   
1250 OBrO Bromine dioxide radical 2B1C2v
1251 NF2 Difluoroamino radical 2B1C2v
1252 NF2+ Difluoroamino cation 1A1C2v
1253 PF2 Phosphorus difluoride   
1254 PF2+ Phosphorus difluoride cation   
1255 FClO chlorosyl fluoride 1A'Cs
1256 F2O Difluorine monoxide 1A1C2v
1257 ClOF Chlorine hypofluorite 1A'Cs
1258 SF2 sulfur difluoride 1A1C2v
1259 SF2- sulfur difluoride anion 2A'Cs
1260 SF2- sulfur difluoride anion 2ΠD∞h
1261 SF2+ sulfur difluoride cation 2B1C2v
1262 Cl2O Dichlorine monoxide 1A1C2v
1263 SCl2 Sulfur dichloride 1A1C2v
1264 SeF2 Selenium difluoride   
1265 BrOCl Bromine hypochlorite 1A'Cs
1266 SeCl2 Selenium Dichloride   
1267 SBr2 Sulfur dibromide   
1268 SeBr2 Selenium dibromide   
1269 BrOBr Bromine oxide 1A1C2v
1270 F3- trifluoride anion 1ΣgD∞h
1271 Cl3- trichloride anion 1ΣgD∞h
1272 Br3- tribromide anion   
1273 I3- triiodide   
1274 SFCl Sulfur chloride fluoride   
1275 HCCF Fluoroacetylene 1ΣC∞v
1276 HCCF+ fluoroacetylene cation 2ΠC∞v
1277 HCCCl Chloroacetylene 1ΣC∞v
1278 HCCBr bromoacetylene 1ΣC∞v
1279 HFCO formyl fluoride 1A'Cs
1280 HFCO+ formyl fluoride cation 2A'Cs
1281 COHCl Formyl chloride 1A'Cs
1282 COHBr Formyl bromide 1A'Cs
1283 BHF2 Difluoroborane 1A1C2v
1284 BHCl2 Borane, dichloro- 1A1C2v
1285 CHCl2 dichloromethyl radical 2B1C2v
1286 CHCl2 dichloromethyl radical 2A'Cs
1287 CHF2 difluoromethyl radical 2ACs
1288 CHF2+ difluoromethyl cation   
1289 CHFCl Chlorofluoromethyl radical   
1290 CHFCl+ Chlorofluoromethyl cation   
1291 CHCl2+ dichloromethyl cation   
1292 CHBr2 dibromomethyl radical   
1293 HOClO Chlorous acid 1AC1
1294 NHF2 difluoramine   
1295 NHCl2 dichloroamine   
1296 CH2F2 Methane, difluoro- 1A1C2v
1297 CH2FCl fluorochloromethane 1A'Cs
1298 SiH2F2 difluorosilane   
1299 CH2Cl2 Methylene chloride 1A1C2v
1300 CH2BrF Methane, bromofluoro- 1A'Cs
1301 CH2BrCl Methane, bromochloro- 1A'Cs
1302 CH2FI fluoroiodomethane   
1303 CH2Br2 dibromomethane 1A1C2v
1304 CH2ClI chloroiodomethane   
1305 CH2BrI bromoiodomethane   
1306 CH2I2 Diiodomethane   
1307 SiH2Cl2 dichlorosilane 1A1C2v
1308 CH3MgBr Methyl Magnesium Bromide   
1309 CH2CHF Ethene, fluoro- 1A'Cs
1310 C2H3Cl Ethene, chloro- 1A'Cs
1311 C2H3Br vinyl bromide 1A'Cs
1312 C2H3I Vinyl iodide   
1313 CH2FOH fluoromethanol   
1314 CH3OCl methyl hypochlorite 1A'Cs
1315 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1316 CHClCH3 1-chloroethyl radical 2AC1
1317 C2H5F fluoroethane 1A'Cs
1318 CH3CH2Cl Ethyl chloride 1A'Cs
1319 C2H5Br Ethyl bromide 1A'Cs
1320 C2H5I Ethyl iodide   
1321 KrF2 Krypton difluoride 1ΣGD∞h
1322 XeF2 Xenon difluoride   
1323 B4H10 Tetraborane(10) 1A1C2v
1324 C4 Carbon tetramer 3ΣgD∞h
1325 C4 Carbon tetramer   
1326 C4+ Carbon tetramer cation 2ΠgD∞h
1327 C4H2 Diacetylene 1ΣgD∞h
1328 C4H2+ diacetlyene cation 2ΠgD∞h
1329 C2H3CCH 1-Buten-3-yne 1A'C1
1330 C4H4 cyclobutadiene 1AgD2h
1331 C4H4 Tetrahedrane   
1332 H2CCCCH2 Butatriene 1AgD2h
1333 C4H6 1-Methylcyclopropene 1AC1
1334 C4H6 Cyclobutene 1A1C2v
1335 C4H6 Methylenecyclopropane 1A1C2v
1336 CH2CCHCH3 1,2-Butadiene 1A'C1
1337 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1338 CH2CHCHCH2 1,3-Butadiene 1AC2
1339 CHCCH2CH3 1-Butyne 1A'Cs
1340 CH3CHCHCH2 methylallyl radical 2A"Cs
1341 C4H8 methylcyclopropane 1A'Cs
1342 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1343 CH2CHCH2CH3 1-Butene 1AC1
1344 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1345 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1346 Al(CH3)3 trimethyl aluminum 1A'C3h
1347 C(CH3)3 Tert-butyl radical 2A"C3v
1348 CH2CH(CH3)2 Isobutyl radical 2A'C1
1349 CH3CHCH2CH3 2-Butyl radical 1AC1
1350 CH3CH(CH3)CH3 Isobutane 1A1C3v
1351 CH3CH2CH2CH3 Butane 1AgAnti
1352 CH3CH2CH2CH3 Butane 1AGauche
1353 Li3N trilithium nitride 1A'D3h
1354 Li3N trilithium nitride 1A1C3v
1355 C2N2 Cyanogen 1ΣgD∞h
1356 C2N2+ Cyanogen cation 2ΠgD∞h
1357 P4 Phosphorus tetramer 1A1Td
1358 As4 Arsenic tetramer 1A1Td
1359 HCCCN Cyanoacetylene 1ΣC∞v
1360 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1361 H2CNCN cyanamide, methylene   
1362 HNCCNH Ethenediimine   
1363 C3H3N acrylonitrile 1A'Cs
1364 C3H3N+ acrylonitrile cation 2A"Cs
1365 CH3N3 methyl azide 1A'Cs
1366 NH2CCNH2 Diaminoacetylene 1AC2
1367 NH2CCNH2 Diaminoacetylene 1A1D2d
1368 NH2CH2CN Aminoacetonitrile 1A'Cs
1369 CH3NHN2+ methyl azide, protonated 1AC1
1370 C2H5CN ethyl cyanide 1A'Cs
1371 CH5N3 Guanidine 1AC1
1372 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1373 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1374 H2NCHCHNH2 diaminoethylene   
1375 CH6N3+ guanidinium 1A1'D3h
1376 CH6N3+ guanidinium 1A1D3
1377 C3H7N Cyclopropylamine 1A'C1
1378 CH7N3 triaminomethane   
1379 C4H8 cyclobutane 1A1D2d
1380 C2H8N2 Ethylenediamine 1AgC2h
1381 CH3NHNHCH3 dimethyl hydrazine 1AC2
1382 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1383 N(CH3)3 Trimethylamine 1A1C3v
1384 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1385 P(CH3)3 trimethylphosphine 1A1C3v
1386 N(SiH3)3 trisilylamine   
1387 As(CH3)3 trimethyl arsine 1A1C3v
1388 (CH3)3NH+ protonated trimethyl amine   
1389 C3H7NH3+ n-propylamine, protonated 1A'Cs
1390 Na2O2 disodium dioxide   
1391 K2O2 dipotassium dioxide   
1392 C3O Tricarbon monoxide 1ΣC∞v
1393 B2O2 Diboron dioxide 1ΣgD∞h
1394 ONNO NO dimer 1Agtrans C2H
1395 ONNO NO dimer 1A1cis C2V
1396 S2N2 Disulfur dinitride 1AGD2h
1397 CO3-- carbonate 1A1'D3h
1398 CS3-- Carbonotrithioate   
1399 NO3 Nitrogen trioxide 2B2one long, two short
1400 NO3- nitrate anion 1A1'D3h
1401 NO3+ nitrogen trioxide cation 1A1C2v
1402 NO3+ nitrogen trioxide cation 1A1'D3h
1403 SO3 Sulfur trioxide 1A1'D3h
1404 SO3- Sulfur trioxide anion 2A1pyramidal
1405 SO3- Sulfur trioxide anion 2A2"planar
1406 SO3-- Sulfate dianion   
1407 SO3+ Sulfur trioxide cation 2A2'D3h
1408 SeO3 selenium trioxide 1A1'D3h
1409 S4 Sulfur tetramer   
1410 S4 Sulfur tetramer   
1411 S4 Sulfur tetramer   
1412 TeO3 Tellurium trioxide   
1413 HCO3- bicarbonate anion   
1414 HNO3 Nitric acid 1A'Cs
1415 HSO3 Hydroxysulfonyl radical 2AC1
1416 NH2NO2 nitramide 1A'Cs
1417 C3H2O Propadienal   
1418 C3H2O Propadienal   
1419 C2H2O2 Ethanedial 1AgC2h
1420 H2CO3 Carbonic acid 1A1C2v
1421 H2NO3+ Nitric Acid, Protonated 1A1C2v
1422 H2SO3 Sulfurous acid 1A'Cs
1423 CH3NCO methylisocyante   
1424 HOCH2CN cyanomethanol   
1425 CH3COO- acetate anion 1A'eclipsed
1426 CH3NO2 Methane, nitro- 1A'Cs
1427 CH3ONO Methyl nitrite 1A'C1
1428 NH2COOH Carbamic acid 1A'Cs
1429 NH2COOH Carbamic acid 1AC1
1430 H3BO3 Boric acid 1A'C3h
1431 H3AlO3 Aluminum hydroxide   
1432 H3CO3+ carbonic acid, protonated 1A'C3h
1433 C3H4O allenol 1A'Cs
1434 C3H4O Cyclopropanone 1A1C2v
1435 CH2CHCHO Acrolein 1A'Cs
1436 CH2CHCHO Acrolein   
1437 NH2CONH2 Urea 1AC2
1438 NH2CONH2 Urea 1A'Cs
1439 NH2CONH2 Urea 1A1C2v
1440 NH2CSNH2 Thiourea 1AC2
1441 C2H4O2 1,3-dioxetane 1AgD2h
1442 CH3COOH Acetic acid 1A'Cs
1443 CH3OCHO methyl formate 1A'Cs
1444 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1445 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1446 NH3COOH+ protonated Carbamic acid 1A'Cs
1447 CH3COCH2 Acetonyl radical 2A"Cs
1448 CH2C(OH)NH2 1-amino vinyl alchohol   
1449 CH3C(OH)=NH Ethaninidic acid   
1450 CH3CHNOH Acetaldoxime 1A'CS trans
1451 CH3CHNOH Acetaldoxime 1A'CS cis
1452 CH3CONH2 Acetamide 1A'C1
1453 HCONHCH3 N-methylformamide 1A'CS cis
1454 HCONHCH3 N-methylformamide 1A'CS trans
1455 CH3CSNH2 Ethanethioamide   
1456 CH5N2O+ urea, N-protonated 1A'Cs
1457 H2NCOHNH2+ urea, protonated 1A'Cs
1458 C2H5OO ethylperoxy radical 2A'Cs
1459 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1460 C3H5OH Cyclopropanol 1AC1
1461 C3H6O 2-Propen-1-ol 1AC1
1462 C3H6O Acetone enol 1A'Cs
1463 C3H6O Oxetane 1A1C2v
1464 C3H6O Oxetane 1A'Cs
1465 C3H6O Propylene oxide 1AC1
1466 CH3CH2CHO Propanal 1A'Cs
1467 CH3COCH3 Acetone 1A1C2v
1468 CH3COCH3- acetone anion 2A'Cs
1469 C3H6S Thietane 1A'Cs
1470 C3H6S Thiirane, methyl- 1AC1
1471 CH3CSCH3 Thioacetone 1A1C2v
1472 C2H6O2 1,2-Ethanediol 1AgC2h
1473 CH3OOCH3 dimethylperoxide 1AgC2h
1474 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1475 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1476 CH3SSCH3 Disulfide, dimethyl 1AC2
1477 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1478 C3H7OH 1-Propanol 1A'Cs
1479 C3H7OH 1-Propanol   
1480 CH3CHOHCH3 Isopropyl alcohol 1AC1
1481 CH3OC2H5 Ethane, methoxy- 1A'Cs
1482 C3H7SH 1-Propanethiol 1A'Cs
1483 CH3CHSHCH3 2-Propanethiol 1A'Cs
1484 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1485 Li2F2 Lithium fluoride dimer   
1486 Na2Cl2 Disodium dichloride 1AgC2h
1487 C2F2 difluoroacetylene 1ΣgD∞h
1488 C2Cl2 dichloroacetylene 1ΣgC2h
1489 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1490 FNO2 Nitryl fluoride 1A1C2v
1491 FONO Nitrosyl hypofluorite 1A'CS cis
1492 ClNO2 Nitryl chloride 1A1C2v
1493 ClONO chlorine nitrite 1A'CS cis
1494 BrONO Bromine nitrite 1A'CS trans
1495 N2F2 (Z)-Difluorodiazene 1A1C2v
1496 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1497 CF2O Carbonic difluoride 1A1C2v
1498 CF2O+ Carbonic difluoride cation   
1499 COFCl Carbonic chloride fluoride 1A'Cs
1500 CCl2O Phosgene 1A1C2v
1501 Cl2CS Thiophosgene 1A1C2v
1502 COBr2 Carbonic dibromide 1A1C2v
1503 BF3 Borane, trifluoro- 1A'D3h
1504 BF3- Borane, trifluoro- anion 2A1D3h
1505 BF3- Borane, trifluoro- anion 2A1C3v
1506 BF3+ boron trifluoride cation 2A2'D3h
1507 BF3+ boron trifluoride cation 2B2C2v
1508 BF3+ boron trifluoride cation   
1509 AlF3 Aluminum trifluoride 1A1'D3h
1510 BClF2 Chlorodifluoroborane   
1511 AlF2Cl Aluminum chloride difluoride 1A1C2v
1512 ScF3 Scandium trifluoride 1A1'D3h
1513 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1514 BCl3 Borane, trichloro- 1A1'D3h
1515 BCl3+ Boron Trichloride cation   
1516 GaF3 Gallium trifluoride 1A1'D3h
1517 AlCl3 Aluminum trichloride 1A1'D3h
1518 GaCl3 Gallium trichloride 1A1'D3h
1519 BBr3 Boron tribromide 1A1'D3h
1520 ClO3- chlorate anion 1A1C3v
1521 CF3 Trifluoromethyl radical 2A1C3v
1522 CF3- Trifluoromethyl anion 1A1C3v
1523 CF3+ Trifluoromethyl cation 1A1'D3h
1524 CF2Cl difluorochloromethyl radical   
1525 SiF3 Silicon trifluoride radical 2A1C3v
1526 SiF3+ Silicon trifluoride cation 1A1'D3h
1527 CFCl2 dichlorofluoromethyl radical   
1528 CCl3 Trichloromethyl radical 2A1C3
1529 CCl3- Trichloromethyl anion 1A1C3v
1530 CCl3+ Trichloromethyl cation 1A1'D3h
1531 SiCl3 trichlorosilyl radical 2A1C3v
1532 SiCl3+ trichlorosilyl cation 1A1'D3h
1533 CBr3 tribromomethyl radical   
1534 FOOF Perfluoroperoxide 1AC2
1535 ClO2F Chloryl fluoride 1A'Cs
1536 F2SO Thionyl Fluoride 1A'Cs
1537 ClOOCl Dichlorine dioxide 1AC2
1538 FSSF Difluorodisulfane 1AC2
1539 S2F2 Thio-thionyl fluoride 1A'Cs
1540 SOCl2 thionyl chloride 1A'Cs
1541 SSCl2 Thiothionyl chloride   
1542 SeOCl2 selenium oxychloride 1A'Cs
1543 NF3 Nitrogen trifluoride 1A1C3v
1544 NF3- Nitrogen trifluoride anion 2A1C3v
1545 NF3- Nitrogen trifluoride anion 2ACs
1546 PF3 Phosphorus trifluoride 1A1C3v
1547 NCl3 nitrogen trichloride 1A1C3v
1548 AsF3 Arsenic trifluoride 1A1C3v
1549 PCl3 Phosphorus trichloride 1A1C3v
1550 SbF3 Antimony Trifluoride   
1551 AsCl3 Arsenous trichloride 1A1C3v
1552 SbCl3 Antimony Trichloride   
1553 NBr3 Nitrogen Tribromide 1A1C3v
1554 PBr3 Phosphorus tribromide 1A1C3v
1555 NI3 Nitrogen triiodide   
1556 PI3 Phosphorus triiodide   
1557 ClSSCl Disulfur dichloride 1AC2
1558 SF3 Sulfur trifluoride 2A'Cs
1559 ClF3 Chlorine trifluoride 1A1'D3h
1560 ClF3 Chlorine trifluoride 1A1C2v
1561 BrF3 Bromine trifluoride 1A1C2v
1562 IF3 iodone trifluoride   
1563 HClO3 Chloric Acid 1A'Cs
1564 HClO3 Chloric Acid 1AC1
1565 CHF3 Methane, trifluoro- 1A1C3v
1566 CHF2Cl difluorochloromethane 1A'Cs
1567 SiHF3 trifluorosilane   
1568 CHFCl2 fluorodichloromethane 1A'Cs
1569 CDCl3 trichloromethane-d 1A1C3v
1570 CHCl3 Chloroform 1A1C3v
1571 CHBrF2 Methane, bromodifluoro- 1A'Cs
1572 SiHCl3 Trichlorosilane 1A1C3v
1573 CHFClBr fluorochlorobromomethane 1AC1
1574 CHBrCl2 Methane, bromodichloro- 1A'Cs
1575 CHF2I difluoroiodomethane   
1576 CHBr2F dibromofluoromethane   
1577 CHFClI fluorochloroiodomethane   
1578 CHClBr2 Methane, dibromochloro- 1A'Cs
1579 CHBr3 bromoform 1A1C3v
1580 NF3H+ protonated nitrogen trifluoride 1A1C3v
1581 AsF3H+ Arsenic trifluoride, protonated   
1582 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1583 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1584 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1585 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1586 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1587 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1588 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1589 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1590 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1591 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1592 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1593 CH3COF Acetyl fluoride 1A'NULL
1594 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1595 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1596 CH3COCl Acetyl Chloride 1A'Cs
1597 C2H4F2 1,2-difluoroethane 1AgC2H anti
1598 C2H4F2 1,2-difluoroethane 1AC2 gauche
1599 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1600 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1601 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1602 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1603 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1604 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1605 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1606 CH2BrCH2Cl 1-bromo-2-chloroethane   
1607 CH2BrCH2Cl 1-bromo-2-chloroethane   
1608 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1609 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1610 CH2CHCH2F Allyl Fluoride   
1611 CH2CHCH2F Allyl Fluoride   
1612 CH3CHCHF trans-1-Fluoro-1-propene   
1613 C3H5Cl 1-Propene, 3-chloro- 1AC1
1614 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1615 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1616 CH2FCH2OH 2-fluoroethanol   
1617 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1618 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1619 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1620 CH2FCH2CH3 1-Fluoropropane   
1621 CH3CHFCH3 2-Fluoropropane 1A'Cs
1622 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1623 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1624 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1625 CH3CH2CH2Br n-propyl bromide 1A'Cs
1626 CH3CHBrCH3 i-propyl bromide 1A'Cs
1627 B5H9 pentaborane9   
1628 C5H4 pentatetraene   
1629 C5H5 cyclopentadienyl radical 2B1C2v
1630 C5H5- cylopentadienyl anion 1A1'D5h
1631 C5H6 1,3-Cyclopentadiene 1A1C2v
1632 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1633 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1634 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1635 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1636 C5H6 Cyclopropylacetylene 1A'C1
1637 C5H6 Propellane 1A1D3h
1638 C5H7 cyclopentenyl radical 2A2C2v
1639 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1640 C5H8 1,2-Pentadiene 1A'C1
1641 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1642 C5H8 1,3-Pentadiene, (E)- 1A'C1
1643 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1644 C5H8 1,4-Pentadiene 1AC2
1645 C5H8 1-pentyne 1A'Cs
1646 C5H8 2,3-Pentadiene 1AC1
1647 C5H8 Bicyclo[1.1.1]pentane   
1648 C5H8 Cyclobutane, methylene- 1A'Cs
1649 C5H8 Cyclopentene 1A'Cs
1650 C5H8 Ethenylcyclopropane 1A'Cs
1651 C5H10 1-Butene, 2-methyl- 1AC1
1652 C5H10 2-Butene, 2-methyl- 1A'Cs
1653 C5H10 2-Pentene, (E)- 1A'Cs
1654 C5H10 2-Pentene, (Z)- 1AC1
1655 C5H10 Cyclopentane 1AC1
1656 CH2CHCH2CH2CH3 1-pentene 1AC1
1657 CH2CHCH2CH2CH3 1-pentene 1AC1
1658 C5H11 2-Methylbut-2-yl radical 1AC1
1659 C5H12 Butane, 2-methyl- 1AC1
1660 C5H12 Pentane 1A1C2v
1661 C5H12 Propane, 2,2-dimethyl- 1A1Td
1662 Si(CH3)4 tetramethylsilane 1A1Td
1663 N2O3 Dinitrogen trioxide 1A'Cs
1664 C3H2N2 Malononitrile 1A1Cs
1665 CH2N4 1H-Tetrazole 1A'Cs
1666 C3H3N2 imidazolyl radical 2B1C2v
1667 C3H3N2- imidizolyl anion 1A1C2v
1668 C4H4N pyrrolide radical 2A2C2v
1669 C4H4N- pyrrolide anion 1A1C2v
1670 C3H4N2 1H-Imidazole 1A'Cs
1671 C3H4N2 1H-Pyrazole 1A'Cs
1672 C3H4N2 2H-Imidazole 1A1C2v
1673 C3H4N2 4H-Imidazole 1A'Cs
1674 C4H5N (E)-2-Butenenitrile 1A'Cs
1675 C4H5N (Z)-2-Butenenitrile 1A'Cs
1676 C4H5N Cyclopropanecarbonitrile 1A'Cs
1677 C4H5N Pyrrole 1A1C2v
1678 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1679 C4H6N+ pyrrole, beta-protonated 1A'Cs
1680 C4H6N+ pyrrole, protonated 1A1C2v
1681 C3H6N2 3-Aminopropionitrile 1A'Cs
1682 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1683 CH3CH2CH2CN Butanenitrile 1A'Cs
1684 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1685 C5H8 Spiropentane 1A1D2d
1686 C4H9N Cyclobutylamine 1A'Cs
1687 C4H9N Pyrrolidine 1A'Cs
1688 C3H10N2 1,2-Diaminopropane 1AC1
1689 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1690 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1691 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1692 NH(C2H5)2 diethylamine 1A'Cs
1693 NC4H12+ tetramethyl ammonium cation 1A1Td
1694 C3O2 Carbon suboxide 1ΣGD∞h
1695 C3O2+ Carbon suboxide cation 2ΠUD∞h
1696 B2O3 diboron trioxide   
1697 B2O3 diboron trioxide   
1698 MgCO3 Magnesium Carbonate 1A1C2v
1699 BeCO3 Beryllium Carbonate 1A1C2v
1700 CaCO3 Calcium Carbonate 1A1C2v
1701 ONONO Nitrosyl nitrite 1A1C2v
1702 PO4--- phosphate 1A1Td
1703 SO4-- sulfate 1A1Td
1704 HOONO2 peroxy nitric acid 1AC1
1705 HSO4- bisulfate anion 1A'Cs
1706 C3H2O2 Propiolic acid 1A'Cs
1707 CHOCOOH oxo acetic acid 1A'Cs
1708 CHOOCHO diformyl ether   
1709 H2SO4 Sulfuric acid 1AC1
1710 H2SeO4 Selenic acid 1AC2
1711 C3H3NO Isoxazole 1A'Cs
1712 C3H3NO Oxazole 1A'Cs
1713 C3H3NS Thiazole   
1714 CH3NO3 Methyl nitrate 1A'Cs
1715 H3PO4 Phosphoric Acid 1AC3
1716 C4H4O Furan 1A1C2
1717 CH3COCCH 3-butyn-2-one 1A'Cs
1718 C4H4S Thiophene 1A1C2v
1719 C4H4Se selenophene   
1720 C3H4O2 β–Propiolactone 1A'Cs
1721 C3H4O2 2-Propenoic acid 1A'Cs
1722 C3H4O2 Methyl glyoxal 1A'Cs
1723 C3H4O2 propanedial 1AC1
1724 C3H4O2 propenalol 1A'Cs
1725 HOCHCCHOH allenediol 1AC2
1726 C2H4O3 1,2,3-trioxolane 1A'Cs
1727 C2H4O3 trioxolane124 1AC2
1728 HOCH2COOH Hydroxyacetic acid 1ACs
1729 CH2CHCONH2 Acrylamide 1ACs
1730 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1731 CH3OCH2CN Methoxyacetonitrile 1AC1
1732 CH5N3S Hydrazinecarbothioamide 1AC1
1733 H2NCH2COOH Glycine 1A'Cs
1734 CH3SO2NH2 methanesulfonamide 1A'Cs
1735 C4H6O cis-2-butenal 1ACs
1736 C4H6O Cyclobutanone 1A1C2v
1737 C4H6O Furan, 2,3-dihydro- 1AC1
1738 C4H6O Furan, 2,5-dihydro- 1A1Cs
1739 CH2CHOCHCH2 Vinyl ether 1A1C2v
1740 CH2CHOCHCH2 Vinyl ether 1AC1
1741 CHOCHCHCH3 2-Butenal 1A'Cs
1742 C4H6S Thiophene, 2,3-dihydro- 1AC1
1743 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1744 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1745 CH2CHSCHCH2 Divinyl sulfide   
1746 C2H6N2O Urea, methyl- 1AC1
1747 C3H6O2 1,3-Dioxolane 1AC2
1748 CH3CH2COOH Propanoic Acid 1A'Cs
1749 CH3COOCH3 methyl acetate 1A'Cs
1750 HCOOC2H5 Ethyl formate 1A'Cs
1751 C2H6O2S Dimethyl sulfone 1A1C2v
1752 CH3SSSCH3 dimethyl trisulfide 1AC2
1753 C3H7NO dimethylformamide 1A'Cs
1754 C3H7NO Propanamide 1A'C1
1755 C2H3OC2H5 Ethene, ethoxy- 1AC1
1756 C4H8O Cyclobutanol 1A'C1
1757 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1758 CH3COCH2CH3 2-Butanone 1AC1
1759 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1760 CHOCH2CH2CH3 Butanal 1A'Cs
1761 C4H8S Thiophene, tetrahydro- 1AC1
1762 C3H8O2 1,3-Propanediol 1A1C1
1763 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1764 C3H8O2 Methane, dimethoxy- 1AC2
1765 C3H8O2 Propylene glycol 1AC1
1766 C3H8S2 1,3-Propanedithiol 1A1C1
1767 C4H10O 1-Butanol 1A'Cs
1768 C4H10O 1-Propanol, 2-methyl- 1AC1
1769 C4H10O 2-Butanol, (.+/-.)- 1AC1
1770 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1771 C4H10O Ethoxy ethane 1A1C2v
1772 C4H10O Methyl propyl ether 1AC1
1773 C4H10O Propane, 2-methoxy- 1A'Cs
1774 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1775 C2H5SC2H5 Diethyl sulfide 1A1C2v
1776 C4H9SH 1-Butanethiol   
1777 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1778 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1779 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1780 FNO3 Fluorine nitrate 1A'Cs
1781 ClONO2 Chlorine nitrate 1A'Cs
1782 BrONO2 Bromine nitrate 1A'Cs
1783 TiCl4 Titanium tetrachloride 1A1Td
1784 ClO4- perchlorate anion 1A1Td
1785 BF4- tetrafluoroboron anion 1A1Td
1786 ClFO3 Perchloryl fluoride 1A1Cs
1787 SO2F2 Sulfuryl fluoride 1A1C2v
1788 SO2Cl2 Sulfuryl chloride 1A1C2v
1789 F3NO Nitrogen trifluoride oxide 1A1C3v
1790 F3PO Phosphoryl fluoride 1A1C3v
1791 Cl3PO Phosphoryl chloride 1A1C3v
1792 CF4 Carbon tetrafluoride 1A1Td
1793 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1794 SiF4 Silicon tetrafluoride 1A1Td
1795 CF2Cl2 difluorodichloromethane 1A1C2v
1796 TiF4 Titanium tetrafluoride 1A1Td
1797 CFCl3 Trichloromonofluoromethane 1A1C3v
1798 CF3Br Bromotrifluoromethane 1A1C3v
1799 GeF4 Germanium tetrafluoride 1A1Td
1800 CCl4 Carbon tetrachloride 1A1Td
1801 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1802 SiCl4 Silane, tetrachloro- 1A1Td
1803 CBrCl2F bromodichlorofluoromethane   
1804 CF3I trifluoroiodomethane 1A1C3v
1805 CBrCl3 Methane, bromotrichloro- 1A1C3v
1806 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1807 GeCl4 Germanium Tetrachloride 1A1Td
1808 CBr2ClF dibromochlorofluoromethane   
1809 CBr2Cl2 dibromodichloromethane 1A1C2v
1810 CCl3I trichloroiodomethane   
1811 CFBr3 fluorotribromomethane 1A1C3v
1812 CFClBrI fluorochlorobromoiodomethane   
1813 CBr3Cl tribromochloromethane 1A1C3v
1814 CF2I2 difluorodiiodomethane   
1815 CBr4 Carbon tetrabromide 1A1Td
1816 CCl2I2 dichlorodiiodomethane   
1817 SiBr4 Silicon tetrabromide 1A1Td
1818 CI4 tetraiodomethane   
1819 SiI4 silicon tetraiodide   
1820 ClOF3 Chlorine trifluoride oxide 1A'Cs
1821 SF4 Sulfur tetrafluoride 1A1C2v
1822 SeF4 Selenium tetrafluoride   
1823 SCl4 Sulfur tetrachloride   
1824 C2HF3 Trifluoroethylene 1A'Cs
1825 C2HF3+ Trifluoroethylene cation 2A"Cs
1826 CHClCCl2 Trichloroethylene 1A'Cs
1827 HClO4 perchloric acid 1ACs
1828 HSO3F Fluorosulfonic acid 1AC1
1829 CF3OH trifluoromethanol 1A'Cs
1830 CH2ClCCCl 1,3-dichloropropyne   
1831 CHCl2CCH 3,3-dichloropropyne   
1832 CHCl2CHO dichloroacetaldehyde 1AC1
1833 CHCl2CHO dichloroacetaldehyde   
1834 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1835 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1836 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1837 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1838 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1839 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1840 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1841 SiCl3CH3 methyltrichlorosilane 1A1C3v
1842 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1843 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1844 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1845 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1846 CH2FCH2CH2F 1,3-difluoropropane   
1847 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1848 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1849 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1850 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1851 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1852 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1853 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1854 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1855 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1856 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1857 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1858 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1859 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1860 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1861 XeF4 Xenon tetrafluoride   
1862 C2H2N2O Furazan   
1863 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1864 NH3BF3 Amminetrifluoroboron 1A1C3v
1865 C6H2 hexatriyne 1ΣgD∞h
1866 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1867 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1868 C6H4 Benzyne 1A1C2v
1869 C6H5 phenyl 2A1C2v
1870 C6H5- phenyl anion 1A1C2v
1871 C6H6 Prismane   
1872 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1873 C6H6 Benzene 1A1gD6h
1874 C6H6 Benzvalene 1A1C2v
1875 C6H6 Dewar Benzene   
1876 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1877 C6H6 Trimethylenecycopropane 1A'D3h
1878 C6H7+ benzene, protonated 1A1C2v
1879 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1880 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1881 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1882 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1883 C6H8 1,4-Cyclohexadiene 1AgC2v
1884 C6H8 3-Methylenecyclopentene 1AC1
1885 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1886 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1887 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1888 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1889 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1890 C6H10 1,4-Hexadiene, (E)- 1AC1
1891 C6H10 1,4-Hexadiene, (Z)- 1AC1
1892 C6H10 1,5-Hexadiene 1AgC2
1893 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1894 C6H10 1-Hexyne 1A'Cs
1895 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1896 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1897 C6H10 2-Hexyne 1A'C1
1898 C6H10 3-Hexyne 1A1C2v
1899 C6H10 cyclohexene 1AC2
1900 C6H10 Cyclopentene, 1-methyl- 1AC1
1901 C6H10 Cyclopentene, 3-methyl- 1AC1
1902 C6H10 Cyclopentene, 4-methyl- 1AC1
1903 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1904 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1905 C6H12 (E)-2-Hexene 1AC1
1906 C6H12 (E)-3-methylpent-2-ene 1AC1
1907 C6H12 (E)-hex-3-ene 1AGCi
1908 C6H12 (Z)-3-methylpent-2-ene 1AC1
1909 C6H12 (Z)-hex-2-ene 1AC1
1910 C6H12 (Z)-hex-3-ene 1AC2
1911 C6H12 2,3-dimethylbut-1-ene 1A'C2
1912 C6H12 Cyclohexane 1A1gChair
1913 C6H12 Cyclohexane 1Atwist boat
1914 C6H12 Cyclopentane, methyl- 1AC1
1915 C6H12 Ethylcyclobutane 1AC1
1916 C6H12 hex-1-ene 1A'Cs
1917 C6H14 Butane, 2,2-dimethyl- 1A'C1
1918 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1919 C6H14 Hexane 1AgC2h
1920 C6H14 Pentane, 2-methyl- 1AC1
1921 C4N2 2-Butynedinitrile 1ΣgD∞h
1922 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1923 C4H2N2 Fumaronitrile 1AgC2h
1924 C2H2N4 sym-tetrazine 1AgD2h
1925 C3H3N3 1,3,5-Triazine 1A1'D3h
1926 CH3N5 5-Aminotetrazole 1AC1
1927 C4H4N2 1,3-Diazine 1A1C2v
1928 C4H4N2 Pyrazine 1AgD2h
1929 C4H4N2 Pyridazine 1A1C2v
1930 C4H4N2 Succinonitrile 1AgC2h
1931 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1932 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1933 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1934 C5H5N Pyridine 1A1C2v
1935 B3N3H6 borazine 1A1'D3h
1936 C6H6 Fulvene 1A1C2v
1937 C5H6N+ Pyridinium 1A1C2v
1938 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1939 C5H7N (E)-2-Pentenenitrile 1A'Cs
1940 C5H7N (E)-3-Pentenenitrile 1AC1
1941 C5H7N (Z)-2-Pentenenitrile 1AC1
1942 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1943 C5H7N Cyclobutanecarbonitrile 1A'Cs
1944 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1945 C5H9N Butanenitrile, 2-methyl- 1AC1
1946 C5H9N Pentanenitrile 1A'Cs
1947 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1948 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1949 C5H11N Cyclopentanamine 1A'Cs
1950 C5H11N Piperidine 1A'NH equatorial
1951 C5H11N Piperidine 1A'NH axial
1952 C4H12N2 1,2-Butanediamine 1AC1
1953 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1954 Na2CO3 Sodium Carbonate 1A1C2v
1955 C2O4-- oxalate anion 1A1D2d
1956 MgSO4 Magnesium Sulfate 1A1C2v
1957 N2O4 Dinitrogen tetroxide 1AgD2d
1958 C3H2O3 vinylene carbonate   
1959 C2H2O4 Oxalic Acid 1AgC2h
1960 C2H3NO3 Oxamic acid 1A'H out
1961 C2H3NO3 Oxamic acid 1A'H in
1962 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1963 C2H4N2O2 Oxalamide 1AgC2h
1964 C2H4N2S2 Ethanedithioamide 1AGC2h
1965 C2H4CO3 Ethylene carbonate 1A1C2v
1966 C2H4CO3 Ethylene carbonate 1AC2
1967 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1968 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1969 C2H4O4 Formic acid dimer 1AGC2h
1970 C4H5NO 3-Methylisoxazole 1AC1
1971 C4H5NO Isoxazole, 5-methyl- 1AC1
1972 C4H5NS 4-Methylthiazole 1AC1
1973 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1974 C5H6O 2H-Pyran   
1975 C5H6O 2-methylfuran 1A'Cs
1976 C5H6O 3-Methylfuran 1A'Cs
1977 C5H6O Pentadienal   
1978 C5H6S Thiophene, 2-methyl- 1A'Cs
1979 C5H6S Thiophene, 3-methyl- 1A'Cs
1980 C4H6O2 γ–Butyrolactone 1AC1
1981 C4H6O2 2,3-Butanedione 1AgC2h
1982 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1983 C4H6O2 Crotonic Acid 1A'Cs
1984 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1985 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1986 C4H6OS Vinyl sulfoxide 1A'Cs
1987 CH6N4S Carbonothioic dihydrazide 1AC2
1988 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1989 C2H6N2O2 Dimethylnitroamine 1AC1
1990 C3H6O3 1,3,5-Trioxane 1A1C1
1991 C3H6S3 1,3,5-Trithiane 1A1C3v
1992 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1993 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1994 C4H7NO 2-Pyrrolidinone 1AC1
1995 C4H7NO Ethoxyacetonitrile 1A'Cs
1996 C4H7NO Methacrylamide 1AC1
1997 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1998 C3H7ONO Propyl nitrite 1A'Cs
1999 C3H7ONO Propyl nitrite 1AC1
2000 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2001 CH3CH(NH2)COOH Alanine 1AC1
2002 CH3NHCH2COOH Sarcosine 1AC1
2003 NH2CH2CH2COOH β–alanine 1AC1
2004 NH2COOC2H5 Urethane 1AC1
2005 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2006 C5H8O Cyclopentanone 1AC2
2007 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2008 C5H8O Methyl cyclopropyl ketone 1A'Cs
2009 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2010 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2011 NH2CONHC2H5 Urea, ethyl- 1AC1
2012 C4H8O2 1,3-Dioxane 1A'Cs
2013 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2014 C4H8O2 1,4-Dioxane 1AgC2h
2015 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2016 C4H8O2 Ethyl acetate 1A'Cs
2017 C4H8OS s-Ethyl thioacetate 1AC1
2018 C3H8O3 1,2,3-Propanetriol 1AC1
2019 C3H8O2S (Methylsulfonyl)ethane 1AC1
2020 C4H9NO Butanamide 1AC1
2021 C4H9NO Propanamide, 2-methyl- 1AC1
2022 C5H10O 2-Butanone, 3-methyl- 1AC1
2023 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2024 C5H10O 2-methylbutyraldehyde 1AC1
2025 C5H10O 2-Pentanone 1AC1
2026 C5H10O 3-Pentanone 1A1C2v
2027 C5H10O Cyclopentanol 1AC1
2028 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2029 C5H10O Pentanal 1A'C1
2030 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2031 C5H10S 3-Ethylthio-1-propene 1A'C1
2032 C5H10S Cyclopentanethiol 1AC1
2033 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2034 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2035 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2036 C4H10O2 1,3-Butanediol 1AC1
2037 C4H10O2 1,4-Butanediol 1AgC2h
2038 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2039 C4H10OS Diethyl sulfoxide 1AC1
2040 C4H10S2 1,4-Butanedithiol 1AgC2h
2041 C4H11NO Diethylhydroxylamine 1A'Cs
2042 C5H12O 1-Butanol, 2-methyl- 1AC1
2043 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2044 C5H12O 1-Pentanol 1A'Cs
2045 C5H12O 2-Butanol, 3-methyl- 1AC1
2046 C5H12O 2-Pentanol 1AC1
2047 C5H12O 3-Pentanol 1AC1
2048 C5H12O Butane, 1-methoxy- 1A'Cs
2049 C5H12O Propane, 1-ethoxy- 1A'Cs
2050 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2051 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2052 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2053 C5H12S 1-Pentanethiol 1A'C1
2054 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2055 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2056 C5H12S Butane, 1-(methylthio)- 1A'Cs
2057 C5H12S Ethyl propyl sulfide 1A'Cs
2058 C5H12S Propane, 2-(ethylthio)- 1A'C1
2059 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2060 C4F2 difluorobutadiyne   
2061 ClCOClCO Oxalyl chloride 1AGC2h
2062 CF3CN Acetonitrile, trifluoro- 1A1C3v
2063 B2F4 Diboron tetrafluoride 1A1D2d
2064 B2Cl4 Diboron tetrachloride 1A1D2
2065 C2F4 Tetrafluoroethylene 1AgD2h
2066 C2ClF3 Ethene, chlorotrifluoro-   
2067 CF2CCl2 difluorodichloroethylene 1A1C2v
2068 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2069 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2070 C2Cl4 Tetrachloroethylene 1AgD2h
2071 C2Br4 tetrabromoethene   
2072 CF3OF Trifluoromethylhypofluorite 1A'Cs
2073 SiF5- silicon pentafluoride anion   
2074 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2075 PF5 Phosphorus pentafluoride 1A1'D3h
2076 AsF5 Arsenic pentafluoride 1A1'D3h
2077 PCl5 Phosphorus pentachloride 1A1'C4v
2078 SF5 Sulfur pentafluoride 2A1C4v
2079 SF5+ pentafluoro sulfur cation 1A1'D3h
2080 BrF5 bromine pentafluoride 1A1C4v
2081 ClF5 chlorinepentafluoride 1A1C4v
2082 IF5 pentafluoroiodine   
2083 CF3CHO trifluoroacetaldehyde 1A'Cs
2084 CCl3CHO trichloroacetaldehyde 1A'Cs
2085 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2086 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2087 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2088 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2089 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2090 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2091 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2092 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2093 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2094 CF3COOH trifluoroacetic acid 1A'Cs
2095 C4H3ClO Furan, 2-chloro 1A'Cs
2096 C4H3ClO Furan,3-chloro 1A'Cs
2097 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2098 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2099 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2100 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2101 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2102 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2103 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2104 C5H11Cl Pentane, 1-chloro- 1A'Cs
2105 C4H8O2 Butanoic acid 1AC1
2106 C6H5CH2 benzyl radical 2B1Cs
2107 C7H7 cycloheptatrienyl radical 2A2C2v
2108 C7H7+ cycloheptatrienyl cation 1A1'D7h
2109 C6H5CH3 toluene 1A'Cs
2110 C7H8 Norbornadiene 1A1C2v
2111 C7H12 Norbornane 1A1C2v
2112 C7H14 cycloheptane 1AC2
2113 C7H16 2-methylhexane 1AC1
2114 C7H16 3-methylhexane 1AC1
2115 C7H16 heptane 1A1C2v
2116 CH(CN)3 tricyanomethane   
2117 HN=C=C(CN)2 Dicyanoketenimine   
2118 C6H5NH2 aniline 1A'Cs
2119 C6H13N 2-Methylpiperidine 1AC1
2120 C6H13N cyclohexanamine 1AC1
2121 C6H15N triethylamine 1AC3
2122 C4H2O3 Maleic Anhydride 1A1C2v
2123 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2124 C5H4O2 furfural 1A'OCCO cis
2125 C5H4O2 furfural 1A'OCCO trans
2126 C6H6O 2,5-Cyclohexadienone 1A1C2v
2127 HO2CCHNH2CH2OH Serine 1AC1
2128 C5H8O2 Acetylacetone 1AC2
2129 C7H10 Norbornene   
2130 C6H10O cyclohexanone 1A'Cs
2131 C6H12O Oxepane   
2132 C3H7OC3H7 di-n-propyl ether 1A1C2v
2133 C3H7OC3H7 di-n-propyl ether 1AC2
2134 F2CCCF2 tetrafluoroallene   
2135 CF3COO- trifluoro acetate anion 1A'Cs
2136 CF3COF trifluoroacetyl fluoride 1A'Cs
2137 PF6 Hexafluorophosphate neutral 2B2C2v
2138 PF6- Hexafluorophosphate ion 1A1GOh
2139 SF6 Sulfur Hexafluoride 1A1GOh
2140 SeF6 Selenium hexafluoride 1A1GOh
2141 SF5Cl sulfur chloropentafluoride 1A1C4v
2142 CF3CHF2 pentafluoroethane 1A'Cs
2143 C6H5F Fluorobenzene 1A1C2v
2144 C6H5Cl chlorobenzene 1A1C2v
2145 C6H5Br bromobenzene 1A1C2v
2146 C8H6 Calicene 1A1C2v
2147 C6H5CCH phenylacetylene 1A1C2v
2148 C8H6 benzocyclobutadiene 1A1C2v
2149 C8H6 Pentalene 1AgC2h
2150 C6H5CHCH2 Styrene 1A'Cs
2151 C8H8 cubane 1A1GOh
2152 C8H8 cyclooctatetraene 1A1D2d
2153 C6H5CH2CH3 Ethylbenzene 1A'Cs
2154 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2155 C8H14 Bicyclo[2.2.2]octane 1A1D3
2156 C8H16 cyclooctane 1A1D4d
2157 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2158 C6H5CN phenyl cyanide 1A1C2v
2159 C6H12N2 Triethylenediamine 1A1'D3h
2160 C6H12N2 Triethylenediamine 1A1D3
2161 S4N4 Tetrasulfur tetranitride   
2162 S8 Octasulfur 1A1D4d
2163 C6H4O2 parabenzoquinone 1AgD2h
2164 C6H5CHO benzaldehyde 1A'Cs
2165 C6H5OCH3 Anisole 1A'Cs
2166 C5H9NO2 Proline 1AC1
2167 C6H12O2 Methyl pivalate 1AC1
2168 C6H12O2 Hexanoic acid 1A1Cs
2169 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2170 C4F4 tetrafluorcyclobutadiene 1AGC2h
2171 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2172 CF3CF2Cl pentafluorochloroethane 1A'Cs
2173 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2174 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2175 C2F6 hexafluoroethane 1A1gD3d
2176 C2Cl6 hexachloroethane 1A1gD3d
2177 C6H4F2 orthodifluorobenzene 1A1C2v
2178 C6H4F2 1,4-difluorobenzene 1AgD2h
2179 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2180 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2181 C6H4Cl2 1,4-dichlorobenzene   
2182 C6H5NO nitrosobenzene 1A'Cs
2183 C9H8 Indene 1A'Cs
2184 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2185 C9H12 n-propyl benzene 1A'Cs
2186 C9H20 Nonane 1A1C2v
2187 C(CN)4 tetracyanomethane 1A1Td
2188 C5H4N4 purine 1ACs
2189 C8H7N Indole 1A'Cs
2190 C3H3N3O3 cyanuric acid 1A1'D3h
2191 C6H5COOH benzoic acid 1A'Cs
2192 CH3COC6H5 acetophenone 1AC1
2193 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2194 C3F6 hexafluoropropene   
2195 C6H3F3 Benzene trifluoride 123 1A1C2v
2196 C8H18O 1-Octanol   
2197 C10H8 Azulene 1A1C2v
2198 C10H8 naphthalene 1AgD2h
2199 C10H10 bullvalene   
2200 C10H16 adamantane 1A1Td
2201 C6N4 Tetracyanoethylene 1AGD2h
2202 C10H22 Decane 1AGC2h
2203 C4F6 perfluorobutadiene 1AgC2h
2204 C4F6 perfluorobutadiene 1AC2
2205 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2206 C3F8 perfluoropropane 1A1C2v
2207 Fe(CO)5 Iron pentacarbonyl 1A1C4v
2208 Fe(CO)5 Iron pentacarbonyl 1A1'D3h
2209 B12H12-- Dodecahydrododecaborate(2-)   
2210 C12H8 biphenylene 1AgD2h
2211 C12H10 Heptalene 1AC2
2212 C6H12O6 Inositol 1A1GD3d
2213 C6F6 hexafluorobenzene 1A1GD6h
2214 S2F10 disulphur decafluoride   
2215 C13H10 Fluorene   
2216 C14H10 Anthracene 1AgD2h
2217 C14H14 Bibenzyl 1AC2
2218 C12H10N2 azobenzene 1AGC2h
2219 C6H5COC6H5 benzophenone 1AC2
2220 C16H10 Pyrene 1AgD2h
2221 C19H16 Triphenylmethane 1AC3
2222 C24H12 Coronene 1A1GD6h
2223 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 Na+ Sodium atom cation na+  
5 K+ Potassium atom cation k+  
6 Ca- Calcium atom anion ca-  
7 Zn- Zinc atom anion zn-  
8 Zn+ Zinc atom cation zn+  
9 Ti- Titanium atom anion ti-  
10 Ti+ Titanium atom cation ti+  
11 Cr Chromium atom cr  
12 Mn Manganese atom mn  
13 HI+ Hydrogen iodide cation hi+  
14 Fe Iron atom fe  
15 Co Cobalt atom cobalt  
16 Ni Nickel atom ni  
17 TiN Titanium mononitride tin  
18 SbN Antimony nitride sbn  
19 AlO Aluminum monoxide alo  
20 SiO- silicon monoxide anion sio-  
21 CH3O Methoxy radical ch3o  
22 CH3S thiomethoxy ch3s  
23 H2ONH3 Water Ammonia Dimer h2onh3  
24 KI Potassium Iodide ki  
25 ZnF- Zinc monofluoride anion znf-  
26 ZnF+ Zinc monofluoride cation znf+  
27 SbF Antimony monofluoride sbf  
28 SbCl Antimony monochloride sbcl  
29 ClF- clorine monofluoride anion clf-  
30 FHF Hydrogen difluoride fhf  
31 H2F2 Hydrogen fluoride dimer h2f2  
32 CuCN Copper cyanide cucn  
33 HCNN diazomethyl radical hcnn  
34 NH2BHNH2 diaminoborane nh2bhnh2  
35 NH2CH2NH3+ diaminoethane, protonated pdam  
36 O3+ Ozone cation o3+  
37 CS2H+ Carbon disulfide, protonated cs2h+  
38 HNNO nitrosoazane hnno  
39 CH3CO- Acetyl anion ch3co-  
40 NH3CHO+ Formamide, N-Protonated nh3cho+  
41 H2OH2CO water formaldehyde dimer h2oh2co  
42 CH3OHH2O methanol water dimer ch3ohh2o  
43 H2OCH3OH water methanol dimer h2och3oh  
44 FOO Dioxygen monofluoride radical foo  
45 CH2CHF+ fluoroethene cation ch2chf+  
46 CH3SiFH2 fluoromethylsilane ch3sifh2  
47 B(CH3)3 trimethylborane bme3  
48 SiH(CH3)3 trimethylsilane trimsi  
49 C3H7N Azetidine azet  
50 Li2O2 dilithium dioxide li2o2  
51 C2H2CO cyclopropenone c2h2co  
52 HCCCHO 2-propynal hcccho  
53 C2H2O2+ Ethanedial cation c2h2o2+  
54 H2CS3 thiocarbonic acid h2cs3  
55 C2H3NO Nitrosoethylene c2h3no  
56 C3H4O 2-Propyn-1-ol c107197  
57 C3H4O Methylketene c6004440  
58 NH2CONH2+ Urea cation urea+  
59 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
60 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
61 HCOOHH2O Formic acid water dimer hcoohh2o  
62 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
63 CH3COHCH3+ acetone, protonated acetoneh+  
64 H2OCH3OCH3 water dimethylether dimer h2och3och3  
65 Na2F2 Sodium Fluoride Dimer na2f2  
66 AlBr3 Aluminum Bromide albr3  
67 ClO3 Chlorine trioxide clo3  
68 BrO3- Bromate anion bro3-  
69 NF3+ Nitrogen trifluoride cation nf3+  
70 AsBr3 Arsenic tribromide asbr3  
71 CHCl2I dichloroiodomethane chcl2i  
72 CHI3 Iodoform chi3  
73 C2H2Br2 1,1-dibromoethene c2h2br2  
74 CH2FCHO Fluoroacetaldehyde ch2fcho  
75 CH2CFCH3 2-fluoropropene 2fpro  
76 C3H9O+ trimethyl oxonium cation c3h9o+  
77 C5H7 1,3-pentadienyl radical pdyl  
78 CH3CCCH2CH3 2-Pentyne 2pentyne  
79 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
80 C2H3N3 1H-1,2,4-Triazole c288880  
81 C4H5N 2H-pyrrole pyrrole2  
82 C4H5N 3H-pyrrole pyrrole3  
83 CH2CHCH2CN Allylcyanide ch2chch2cn  
84 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
85 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
86 CH3C(O)OO acetyl peroxy radical ch3coo2  
87 C4H4O+ Furan cation furan+  
88 C4H8O Furan, tetrahydro- thf  
89 C4H10O+ 1-Butanol cation butanol1+  
90 CCl4+ Carbon tetrachloride cation ccl4+  
91 CBr3I tribromoiododmethane cbr3i  
92 GeBr4 Germanium tetrabromide gebr4  
93 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
94 CHClCCHCl 1,3-dichloroallene chclcchcl  
95 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
96 NH3BCl3 Amminetrichloroboron nh3bcl3  
97 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
98 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
99 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
100 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
101 C4H9F 1-fluorobutane butaf1  
102 CH3CHFCH2CH3 2-fluorobutane butaf2  
103 C6H6 3,4-Dimethylenecyclobutene cb34m  
104 C6H6+ Benzene cation c6h6+  
105 C6H8 1,3-Cyclohexadiene cyhexadiene13  
106 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
107 C6H12 2,3-dimethyl-but-2-ene tmeet  
108 C6H12 3-methylenepentane c760214  
109 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
110 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
111 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
112 C5H5N E-2,4-pentadienenitrile bdcn  
113 Li2CO3 Lithium Carbonate li2co3  
114 C4H4O2 2(5H)-Furanone furanone  
115 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
116 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
117 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
118 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
119 HCONH2CN2H4 formamide aminomethanimine dimer d13  
120 C5H12S 2-Butanethiol, 2-methyl- c1679090  
121 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
122 C2F4+ Tetrafluoroethylene cation c2f4+  
123 C2FCl3 fluorotrichloroethene c2fcl3  
124 SbCl5 Antimony pentachloride sbcl5  
125 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
126 C7H8 cycloheptatriene cht  
127 C7H8 Quadricyclane qucy  
128 C6H7N 2-Methylpyridine mp  
129 N2O5 Dinitrogen pentoxide n2o5  
130 C5H5NO 2(1H)-Pyridinone c72762006  
131 C5H5NO 2(3H)-Pyridinone c9000048  
132 C5H5NO 2(5H)-Pyridinone c9000037  
133 C5H5NO 2-Pyridinol c109104  
134 C5H5NO 3(2H)-Pyridinone c9000004  
135 C5H5NO 3(4H)-Pyridinone c9000026  
136 C5H5NO 3(6H)-Pyridinone c9000015  
137 C5H5NO 3-Pyridinol c109002  
138 C5H5NO 4(1H)-Pryidinone c9000060  
139 C5H5NO 4(3H)-Pryidinone c9000059  
140 C5H5NO 4-Pyridinol c626642  
141 C6H5OH phenol phenol  
142 C6H6O 2,4-Cyclohexadienone c24599573  
143 C6H5SH Benzenethiol phsh  
144 C4H8O2S Sulfolane sulfolane  
145 CH(C2H3)3 trivinyl methane tvm  
146 C6H12O hexanal c6h12o  
147 CF3COCl trifluoroacetyl chloride cf3cocl  
148 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
149 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
150 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
151 CCl3CHCl2 pentachloroethane ccl3chcl2  
152 CH3C6H4CH3 meta-xylene mxylene  
153 CH3C6H4CH3 paraxylene pxylene  
154 C8H18 Octane c8h18  
155 C4O4-- squarate dianion c4o4--  
156 C4H4N2O2 Uracil uracil  
157 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
158 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
159 IF7 Iodine heptafluoride if7  
160 C6H4F2 metadifluorobenzene mdfb  
161 Fe(C5H5)2 ferrocene fecp2  
162 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
163 C12H8 Acenaphthylene acenaph  
164 C12H10 biphenyl biphenyl  
165 C14H10 Phenanthrene phenanthrene  
166 C18H12 Tetracene tetracene