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List of which calculations are completed at HF /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 Na Sodium atom 2SKh
20 Na- Sodium atom anion 1SKh
21 K Potassium atom 2SKh
22 K- Potassium atom anion 1SKh
23 Cu Copper atom 2SKh
24 Cu- Copper atom anion 1SKh
25 Cu+ Copper atom cation 1SKh
26 LiH Lithium Hydride 1ΣC∞v
27 LiH- lithium hydride anion 2ΣC∞v
28 LiH+ lithium hydride cation 2ΣC∞v
29 NaH sodium hydride 1ΣC∞v
30 NaH- sodium hydride anion 2ΣC∞v
31 NaH+ sodium hydride cation 2ΣC∞v
32 KH Potassium hydride 1ΣC∞v
33 KH+ Potassium hydrogen cation 2ΣC∞v
34 CuH Copper monohydride 1ΣC∞v
35 Be Beryllium atom 1SKh
36 Be- Beryllium atom anion 2PKh
37 Be+ Beryllium atom cation 2SKh
38 Mg Magnesium atom 1SKh
39 Mg- Magnesium atom anion 2PKh
40 Mg+ Magnesium atom cation 2SKh
41 Ca Calcium atom 1SKh
42 Ca+ Calcium atom cation 2SKh
43 Zn Zinc atom 1SKh
44 BeH beryllium monohydride 2ΣC∞v
45 BeH- berylium monohydride anion 1ΣC∞v
46 BeH+ beryllium monohydride cation 1ΣC∞v
47 MgH magnesium monohydride 2ΣC∞v
48 MgH- magnesium monohydride anion 1ΣC∞v
49 MgH+ magnesium monohydride cation 1ΣC∞v
50 CaH Calcium monohydride 2ΣC∞v
51 CaH+ Calcium monohydride cation 2ΣC∞v
52 TiH Titanium monohydride 4ΦC∞v
53 ZnH Zinc monohydride 2ΣC∞v
54 ZnH+ Zinc, protonated   
55 BeH2 beryllium dihydride 1ΣgD∞h
56 BeH2+ Beryllium dihydride cation 2ΣC∞v
57 BeH2+ Beryllium dihydride cation 2ΣuD∞h
58 BeH2+ Beryllium dihydride cation   
59 MgH2 magnesium dihydride 1ΣgD∞h
60 CaH2 Calcium Hydride 1ΣgD∞h
61 ZnH2 Zinc hydride 1ΣgD∞h
62 B Boron atom 2PKh
63 B Boron atom 4PKh
64 B- Boron atom anion 3PKh
65 B+ Boron atom cation 1SKh
66 Al Aluminum atom 2PKh
67 Al- Aluminum atom anion 3PKh
68 Al+ Aluminum atom cation 1SKh
69 Sc Scandium atom 2DKh
70 Sc+ Scandium cation 3DKh
71 Ga Gallium atom 2P 
72 Ga- Gallium atom anion 3POh
73 Ga+ Gallium atom cation 1S 
74 BH Boron monohydride 1ΣC∞v
75 BH Boron monohydride 3ΠC∞v
76 BH- boron monohydride anion 2ΠC∞v
77 BH- boron monohydride anion 4ΣC∞v
78 BH+ boron monohydride cation 2ΣC∞v
79 AlH aluminum monohydride 1ΣC∞v
80 AlH- aluminum monohydride anion 2ΠC∞v
81 AlH+ aluminum monohydride cation 2ΣC∞v
82 ScH Scandium monohydride 1ΣC∞v
83 ScH+ Scandium monohydride cation 2ΣC∞v
84 GaH Gallium monohydride 1ΣC∞v
85 GaH+ Gallium monohydride cation 2ΣC∞v
86 BH2 boron dihydride 2A1C2v
87 BH2- boron dihydride anion 3B1C2v
88 BH2- boron dihydride anion 1A1C2v
89 BH2+ Boron dihydride cation 1ΣgD∞h
90 AlH2 aluminum dihydride 2A1C2v
91 AlH2- aluminum dihydride anion 1A1C2v
92 AlH2+ aluminum dihydride cation 1ΣgD∞h
93 BH3 boron trihydride 1A1'D3h
94 BH3- boron trihydride anion 2A2"D3h
95 BH3+ boron trihydride cation 2E'D3h
96 BH3+ boron trihydride cation 2B2C2v
97 BH3+ boron trihydride cation  C2v
98 AlH3 aluminum trihydride 1A1'D3h
99 AlH3- aluminum trihydride anion 2A2"D3h
100 AlH3- aluminum trihydride anion  C3v
101 AlH3+ aluminum trihydride cation 2ED3h
102 AlH3+ aluminum trihydride cation 2A1C2v
103 ScH3 Scandium trihydride 1A1'D3h
104 ScH3 Scandium trihydride 1A1C3v
105 GaH3 Gallium trihydride 1A1'D3h
106 BH4 borohydride 2B2C2v
107 BH4- borohydride anion 1A1Td
108 AlH4- Aluminum tetrahydride anion 1A1Td
109 C Carbon atom 3P0Kh
110 C Carbon atom 3P1Kh
111 C- Carbon atom anion 4SKh
112 C- Carbon atom anion 2DKh
113 C+ Carbon atom cation 2PKh
114 Si Silicon atom 3PKh
115 Si Silicon atom 1SKh
116 Si- Silicon atom anion 4SKh
117 Si+ Silicon atom cation 2PKh
118 Ti Titanium atom 3FKh
119 Ge Germanium atom 3PKh
120 Ge- Germanium anion 4SKh
121 Ge+ Germanium cation 2PKh
122 Sn Tin atom   
123 Sn+ Tin cation   
124 CH Methylidyne 2Π1/2C∞v
125 CH Methylidyne 4Σ-C∞v
126 CH- methylidyne anion 3ΣC∞v
127 CH+ Methylidyne cation 1ΣC∞v
128 SiH Silylidyne 2ΠC∞v
129 SiH- silicon monohydride anion 3ΣC∞v
130 SiH+ silicon monohydride cation 1ΣC∞v
131 GeH germylidene 2ΠC∞v
132 GeH+ Germaniun monohyrdide cation 1ΣC∞v
133 CH2 Methylene 3B1C2v
134 CH2 Methylene 3ΣGD∞h
135 CH2 Methylene 1A1C2v
136 CH2- methylene anion 2B1C2v
137 CH2+ methylene cation 2A1C2v
138 CH2+ methylene cation 2ΠD∞h
139 SiH2 silicon dihydride 1A1C2v
140 SiH2 silicon dihydride 3B1C2v
141 SiH2- silicon dihydride anion 2B1C2v
142 SiH2+ silicon dihydride cation 2A1C2v
143 GeH2 germylene 1A1C2v
144 GeH2- germylene anion 2B1C2v
145 CH3 Methyl radical 2A1D3h
146 CH3- methyl anion 1A1C3v
147 CH3+ methyl cation 1A1'D3h
148 SiH3 Silyl radical 2A1C3v
149 SiH3- Silyl anion 1A1C3v
150 SiH3+ Silyl cation 1A1'D3h
151 GeH3 Germyl radical 2A1C3v
152 GeH3+ germyl cation 1A1'D3h
153 CD4 methane-d4 1A1Td
154 CH2D2 methane-d2 1A1C2v
155 CH3D methane-d 1A1C3v
156 CH4 Methane 1A1Td
157 CH4- Methane anion 2A1Td
158 CH4- Methane anion 2A1C3v
159 CH4+ Methane cation 2B1C2v
160 CH4+ Methane cation 2T2Td
161 CH4+ Methane cation 2B2D2d
162 CHD3 methane-d3 1A1C3v
163 SiH2D2 silane-d2   
164 SiH4 Silane 1A1Td
165 GeH4 Germane 1A1Td
166 SnH4 Stannane   
167 SiH5+ Silane, protonated   
168 N Nitrogen atom 4SKh
169 N- Nitrogen atom anion 3SKh
170 N+ Nitrogen atom cation 3PKh
171 P Phosphorus atom 4SKh
172 P- Phosphorus atom anion 3PKh
173 P+ Phosphorus atom cation 3PKh
174 V Vanadium atom 4FKh
175 V+ Vanadium atom cation 5DKh
176 As Arsenic atomic 4SKh
177 As- Arsenic anion 3PKh
178 As+ Arsenic cation 3PKh
179 Sb Antimony atom   
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 SbH Antimony monohydride   
192 ND2 Amidogen-d2 2B1C2v
193 NH2 Amino radical 2B1C2v
194 NH2- amino anion 1A1C2v
195 NH2+ Amino cation 3B1C2v
196 NH2+ Amino cation 1A1C2v
197 PH2 Phosphino radical 2B1C2v
198 PH2- Phosphino anion 1A1C2v
199 PH2+ Phosphino cation 1A1C2v
200 AsH2 Arsenic dihydride 2A1C2v
201 AsH2+ Arsenic dihydride cation 1A1C2v
202 ND3 Ammonia-d3 1A1C3v
203 NH3 Ammonia 1A1C3v
204 NH3- Ammonia anion 2A1C3v
205 NH3+ ammonia cation 2A2"D3h
206 PH3 Phosphine 1A1C3v
207 PH3+ Phosphine cation 2A1C3v
208 AsH3 Arsine 1A1C3v
209 AsH3+ Arsine cation 2A1C3v
210 SbH3 Stibine   
211 AsH4+ Arsonium   
212 NH4 Ammonium radical   
213 NH4+ ammonium cation 1A1Td
214 PH4 Phosphoranyl radical   
215 PH4+ phosphonium cation   
216 O Oxygen atom 3SKh
217 O- Oxygen atom anion 2PKh
218 O+ Oxygen atom cation 4SKh
219 S Sulfur atom 3PKh
220 S Sulfur atom   
221 S- Sulfur atom anion 2PKh
222 S+ Sulfur atom cation 4SKh
223 Se Selenium atom 3PKh
224 Se- Selenium atom anion 2PKh
225 Se+ Selenium atom cation 4SKh
226 Te Tellurium atom   
227 Te+ Tellurium atom cation   
228 DO Hydroxyl-d 2ΠC∞v
229 OH Hydroxyl radical 2ΠC∞v
230 OH- hydroxide anion 1ΣC∞v
231 OH+ hydoxyl cation 3ΣC∞v
232 OH+ hydoxyl cation 1ΣC∞v
233 DS Mercapto-d 2ΠC∞v
234 HS Mercapto radical 2ΠC∞v
235 HS- mercapto anion 1ΣC∞v
236 HS+ sulfur monohydride cation 3ΣC∞v
237 CrH Chromium hydride 6ΣC∞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 Si2 Silicon diatomic 3ΣgD∞h
382 Si2 Silicon diatomic 1ΣgD∞h
383 Si2- silcon diatomic anion 2ΣgD∞h
384 Si2+ silcon diatomic cation 2ΠD∞h
385 GeC Germanium monocarbide 1ΣC∞v
386 GeC Germanium monocarbide   
387 SiGe Silicon Germanium   
388 Ge2 Germanium diatomic 3ΣgD∞h
389 C2H Ethynyl radical 2ΣC∞v
390 C2H- Ethynyl anion 1ΣC∞v
391 C2H+ Ethynyl cation 3ΠC∞v
392 C2H+ Ethynyl cation 1ΣC∞v
393 ZnCH2 Zinc methylene 3B1C2v
394 ZnCH2 Zinc methylene 1A1C2v
395 ZnCH2 Zinc methylene 1A'Cs
396 C2H2 Acetylene 1ΣgD∞h
397 C2H2+ acetylene cation 2ΠuD∞h
398 C2H2+ acetylene cation   
399 CCH2 vinylidene 1A1C2v
400 CCH2 vinylidene 3B2C2v
401 H2CC- vinylidene anion   
402 HCCH- acetylene anion   
403 HCCH- acetylene anion   
404 Si2H2 disilyne   
405 Si2H2 disilyne   
406 Si2H2 disilyne   
407 Si2H2 disilyne   
408 CH3Li methyl lithium 1A1C3v
409 CuCH3 monomethyl copper 1A1C3v
410 ZnCH3 Zinc monomethyl 2A1C3v
411 CH2BH methyleneborane 1A1C2v
412 C2H3 vinyl 2A'Cs
413 C2H3- vinyl anion 1A'Cs
414 C2H3+ vinyl cation 1A1C2V bridging H
415 C2H3+ vinyl cation 1A1C2V HCCH2
416 C2H4 Ethylene 1AgD2h
417 C2H4- Ethylene anion 2B2gD2h
418 C2H4- Ethylene anion 2AgC2h
419 C2H4+ Ethylene cation 2B3uD2h
420 C2H4+ Ethylene cation 2B3D2
421 CH3CH methylmethylene 3A"Cs
422 CH2SiH2 silaethylene 1A1C2v
423 Si2H4 Disilene   
424 Si2H4 Disilene   
425 Si2H4 Disilene   
426 CH3BH2 methylborane 1A'Cs
427 C2H5 Ethyl radical 2A'Cs
428 C2H5- Ethyl anion 1A'Cs
429 C2H5+ Ethyl cation 1A1C2v
430 C2H5+ Ethyl cation 1A'Cs
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 mononitride anion 1ΣC∞v
478 SiN+ silicon mononitride cation 3ΠC∞v
479 SiP Silicon monophosphide 2ΠC∞v
480 SiP- Silicon monophosphide anion 1ΣC∞v
481 SiP+ Silicon monophosphide cation 3ΣC∞v
482 SiP+ Silicon monophosphide cation 1ΣC∞v
483 N2 Nitrogen diatomic 1ΣgD∞h
484 N2 Nitrogen diatomic   
485 N2- nitrogen diatomic anion 2ΠgD∞h
486 N2+ diatomic nitrogen cation 2ΣgD∞h
487 PN Phosphorus mononitride 1ΣC∞v
488 PN- phosphorus nitride anion 2ΠC∞v
489 PN+ phosphorus nitride cation 2ΠC∞v
490 P2 Phosphorus diatomic 1ΣgD∞h
491 P2- phosphorus diatomic anion 2ΠgD∞h
492 P2+ phosphorus diatomic cation 2ΠUD∞h
493 AsN Arsenic mononitride 1ΣC∞v
494 AsP Arsenic monophosphide 1ΣC∞v
495 As2 Arsenic diatomic 1ΣgD∞h
496 HNB hydrogen nitrogen boron 2ΣC∞v
497 HNC hydrogen isocyanide 1ΣC∞v
498 HCN Hydrogen cyanide 1ΣC∞v
499 HCN- Hydrogen cyanide anion 2A'Cs
500 HCN+ hydrogen cyanide cation 2ΠC∞v
501 HNC+ hydrogen isocyanide cation   
502 HCP Phosphaethyne 1ΣC∞v
503 HCP+ Phosphaethyne cation   
504 NNH Dinitrogen monohydride 2A'Cs
505 NNH+ Dinitrogen monohydride cation 1ΣC∞v
506 HPO Hydrogen phosphorus oxide 1A'Cs
507 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
508 LiNH2 lithium amide   
509 HBNH Boranimine 1ΣC∞v
510 CNH2 Aminomethylidyne radical 2B2C2v
511 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
512 H2CN Dihydrogen cyanide radical 2B2C2v
513 H2CN+ hydrocyanonium cation 1A1C2v
514 HCNH methyleneazane 2A'CS cis
515 HCNH methyleneazane 2A'CS trans
516 HCNH+ N-protonated HCN 1ΣC∞v
517 H2NN Isodiazene   
518 N2H2 (E)-diazene 1AgC2h
519 N2H2 (Z)-Diazene 1A1C2v
520 N2H2+ trans-diazene cation 2AGC2h
521 CH2NH Methanimine 1A'Cs
522 CH2NH+ Methanimine cation   
523 CHNH2 aminomethylene   
524 CHNH2+ Aminocarbene cation   
525 CH2PH Phosphaethene 1A'Cs
526 BH2NH2 Boranamine   
527 CH2NH2+ methyleneamine cation 1A1C2v
528 N2H4 Hydrazine 1AC2
529 N2H4+ hydrazine cation 2AGC2h
530 P2H4 Diphosphine 1AC2
531 CH3NH2 methyl amine 1A'Cs
532 CH3NH2+ methyl amine cation 2A'Cs
533 CH3PH2 Methyl phosphine 1A'Cs
534 SiH3NH2 Silane, amino   
535 N2H5+ protonated hydrazine 1A'Cs
536 BH3PH3 borane phosphine   
537 BH3NH3 borane ammonia 1A1C3v
538 CH3NH3 methyl ammonium radical 2A1C3v
539 CH3NH3+ protonated methylamine 1A1C3v
540 CH3PH3+ methyl phosphine, protonated 1A1C3v
541 NH3NH3 Ammonia Dimer 1AgC2h
542 NH3NH3 Ammonia Dimer 1A'Cs
543 N2H7+ ammonia ammonium dimer   
544 LiO lithium oxide 2ΣC∞v
545 LiO- lithium oxide anion 1ΣC∞v
546 LiO- lithium oxide anion 3ΣC∞v
547 LiO+ lithium oxide cation 3ΣC∞v
548 LiO+ lithium oxide cation 1ΣC∞v
549 LiS Lithium monosulfide 2ΠC∞v
550 LiS+ Lithium sulfide cation 3ΣC∞v
551 NaO sodium monoxide 2ΣC∞v
552 NaO- sodium oxide anion 1ΣC∞v
553 NaO+ sodium oxide cation 3ΣC∞v
554 KO Potassium monoxide 2ΣC∞v
555 KO+ Potassium monoxide cation 3ΣC∞v
556 NaS Sodium sulfide 2ΠC∞v
557 CuO Copper Monoxide 2ΠC∞v
558 LiSe Lithium monoselenide   
559 BeO beryllium oxide 1ΣC∞v
560 BeO- Beryllium monoxide anion 2ΣC∞v
561 BeO+ Beryllium monoxide cation 2ΠC∞v
562 BeS beryllium sulfide 1ΣC∞v
563 MgO magnesium oxide 1Σ+C∞v
564 MgO- magnesium oxide anion 2ΣC∞v
565 CaO Calcium monoxide 1ΣC∞v
566 MgS magnesium sulfide 1ΣC∞v
567 MgS- magnesium sulfide anion 2ΣC∞v
568 MgS+ magnesium sulfide cation 2ΠC∞v
569 CaS Calcium sulfide 1ΣC∞v
570 ZnO zinc monoxide 1ΣC∞v
571 ZnS Zinc sulfide 1Σ+C∞v
572 BeS- Beryllium monosulfide anion 2ΣC∞v
573 BeS+ Beryllium monosulfide cation 2ΠC∞v
574 BO boron monoxide 2ΣC∞v
575 BO- boron monoxide anion 1ΣC∞v
576 AlO Aluminum monoxide 2ΣC∞v
577 AlO- Aluminum monoxide anion 1ΣC∞v
578 AlO+ aluminum monoxide cation 1ΣC∞v
579 BS boron sulfide 2ΣC∞v
580 BS- boron monosulfide anion 1ΣC∞v
581 BS+ boron monosulfide cation 1ΣC∞v
582 AlS Aluminum sulfide 2ΣC∞v
583 AlS- aluminum monosulfide anion 1ΣC∞v
584 AlS+ aluminum monosulfide cation 1ΣC∞v
585 ScO Scandium monoxide 2ΣC∞v
586 GaO Gallium monoxide 2ΣC∞v
587 GaS Gallium monosulfide   
588 BO+ boron monoxide cation 1ΣC∞v
589 CO Carbon monoxide 1ΣC∞v
590 CO Carbon monoxide 3ΠC∞v
591 CO- carbon monoxide anion 2ΠC∞v
592 CO+ carbon monoxide cation 2ΣC∞v
593 CS carbon monosulfide 1ΣC∞v
594 CS- carbon monosulfide anion 2ΠC∞v
595 CS+ carbon monosulfide cation 2ΣC∞v
596 SiO Silicon monoxide 1ΣC∞v
597 SiO- silicon monoxide anion 2ΠC∞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 anion 2ΠD∞h
656 Se2+ selenium diatomic cation 2ΠgD∞h
657 Te2 Tellurium diatomic   
658 LiOH lithium hydroxide 1ΣC∞v
659 NaOH sodium hydroxide 1ΣC∞v
660 KOH Potassium hydroxide 1ΣC∞v
661 BeOH beryllium monohydroxide 2A'Cs
662 BeOH beryllium monohydroxide 2ΣC∞v
663 MgOH magnesium hydroxide 2A'Cs
664 CaOH Calcium monohydroxide 2Σ+C∞v
665 HBO Boron hydride oxide 1ΣC∞v
666 HBS hydrogen boron sulfide 1ΣC∞v
667 COH Hydroxymethylidyne   
668 COH+ Carbon Monoxide, protonated 1ΣC∞v
669 HCO Formyl radical 2A'Cs
670 HCO- formyl anion 1A'Cs
671 HCO+ Formyl cation 1ΣC∞v
672 HCS Thioformyl radical 2A'Cs
673 HCS- Thioformyl anion 1A'Cs
674 HCS+ Thioformyl cation 1ΣC∞v
675 HNO Nitrosyl hydride 1A'Cs
676 HNO- Nitrosyl hydride anion 2A"Cs
677 HNO+ Nitrosyl hydride cation 2A'Cs
678 NOH Hydroxyimidogen 3A"Cs
679 NOH+ O-protonated nitric oxide 2A'Cs
680 HNS Sulfur imide 1A'Cs
681 HNS- Sulfur imide anion 2ACs
682 HO2 Hydroperoxy radical 2A"Cs
683 HO2- Hydroperoxy anion 1A'Cs
684 HO2+ Hydroperoxy cation 3A"Cs
685 HO2+ Hydroperoxy cation 1A'Cs
686 HSO+ Sulfur Monoxide, S-protonated   
687 SOH Sulfur Hydroxide   
688 SOH+ Sulfur Monoxide, protonated   
689 HS2 Thiosulfeno radical 2A"Cs
690 H2CO Formaldehyde 1A1C2v
691 H2CO- formaldehyde anion 2A'Cs
692 H2CO- formaldehyde anion   
693 H2CO+ formaldehyde cation 2B2C2v
694 HOCH hydroxycarbene 1A'CS trans
695 HOCH hydroxycarbene 1A'CS cis
696 H2CS Thioformaldehyde 1A1C2v
697 H2CS- thioformaldehyde anion   
698 H2CS- thioformaldehyde anion   
699 H2CS+ thioformaldehyde cation 2B2C2v
700 H2CSe Selenoformaldehyde   
701 H2NO nitroxide 2B1C2v
702 H2NO nitroxide 2A'Cs
703 H2O2 Hydrogen peroxide 1AC2
704 H2O2 Hydrogen peroxide 1AgC2h
705 H2O2+ Hydrogen peroxide cation 2BgC2h
706 H2O2+ Hydrogen peroxide cation 2A1C2v
707 H2OO water oxide   
708 HOSH hydrogen thioperoxide   
709 H2S2 Disulfane 1AC2
710 H2S2+ hydrogen disulfide cation 2BgC2h
711 H2Se2 hydrogen diselenide   
712 CH2OH Hydroxymethyl radical 2AC1
713 CH2OH+ hydroxymethyl cation 1A'Cs
714 CH3O Methoxy radical 2A'C1
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 ClO Monochlorine monoxide 2ΠC∞v
851 ClO- chlorine monoxide anion 1ΣC∞v
852 ClO+ chlorine monoxide cation 3ΣC∞v
853 ClO+ chlorine monoxide cation 1ΣC∞v
854 SF Monosulfur monofluoride 2ΠC∞v
855 SF- sulfur monofluoride anion 1ΣC∞v
856 SF+ sulfur monofluoride cation 3ΣC∞v
857 SF+ sulfur monofluoride cation 1ΣC∞v
858 SCl sulfur monochloride 2ΠC∞v
859 SCl- sulfur monochloride anion 1ΣC∞v
860 SCl+ sulfur monochloride cation 3ΣgC∞v
861 SCl+ sulfur monochloride cation 1ΣC∞v
862 BrO Bromine monoxide 2ΠC∞v
863 BrO- Bromine monoxide anion 1ΣC∞v
864 BrO+ Bromine monoxide cation   
865 SeF Selenium monofluoride 2ΠC∞v
866 SBr Sulfur monobromide radical   
867 SBr+ Sulfur monobromide cation   
868 SeCl Selenium monochloride 2ΠC∞v
869 IO Iodine monoxide   
870 SeBr Selenium monobromide   
871 BrCl Bromine monochloride 1ΣC∞v
872 F2 Fluorine diatomic 1ΣgD∞h
873 F2- flourine diatomic anion 2ΣuD∞h
874 F2+ flourine diatomic cation 2ΠgD∞h
875 ClF Chlorine monofluoride 1Σ+C∞v
876 ClF- clorine monofluoride anion 2ΣC∞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 BrCl- bromine chloride anion 2ΣC∞v
884 IF Iodine monofluoride 1ΣC∞v
885 Br2 Bromine diatomic 1ΣgD∞h
886 Br2- bromine diatomic anion 2ΣuD∞h
887 Br2+ bromine diatomic cation 2ΠgD∞h
888 ICl Iodine monochloride 1ΣC∞v
889 IBr Iodine monobromide 1ΣC∞v
890 I2 Iodine diatomic 1ΣgD∞h
891 I2+ Iodine diatomic cation 2ΠgD∞v
892 HCF Fluoromethylene 1A'Cs
893 HCF Fluoromethylene 3A"Cs
894 HCCl Chloromethylene 1A'Cs
895 HCCl Chloromethylene 3A"Cs
896 HSiF fluorosilylene   
897 HSiCl Chlorosilylene   
898 HSiBr monobromosilylene   
899 CHBr bromomethylene 1A'Cs
900 CHBr bromomethylene 3A"Cs
901 HOF Hypofluorous acid 1A'Cs
902 DOCl Hypochlorous acid-d 1A'Cs
903 HOCl hypochlorous acid 1A'Cs
904 HOCl+ hypochlorous acid cation   
905 HOBr Hypobromous acid 1A'Cs
906 HOBr+ Hypobromous acid cation 2A"Cs
907 HOI Hypoiodous acid   
908 F2H+ Fluorine, protonated 1A'Cs
909 FHF- Hydrogen difluoride anion 1ΣgD∞h
910 ClFH+ Chlorine fluoride, F-protonated   
911 FClH+ Chlorine fluoride, Cl-protonated   
912 Cl2H+ Chlorine, protonated 1A'Cs
913 CH2Br bromomethyl radical 2A'Cs
914 CH2Br bromomethyl radical   
915 CH2F fluoromethyl radical 2ACs
916 CH2F+ fluoromethyl cation   
917 CH2Cl+ chloromethyl cation   
918 CH2Cl chloromethyl radical 2A'Cs
919 CH2Cl chloromethyl radical 2B1C2v
920 NH2F monofluoroamine 1A'Cs
921 NH2Cl chloramine 1A'Cs
922 CH3F+ methyl fluoride cation   
923 CD3F methylfluoride-d3 1A1C3v
924 CH3F Methyl fluoride 1A1C3v
925 CD3Cl methyl chloride d3 1A1C3v
926 CH3Cl Methyl chloride 1A1C3v
927 CH3Cl+ Methyl chloride cation   
928 SiH3F monofluorosilane 1A1C3v
929 SiH3Cl chlorosilane 1A1C1
930 CH3Br methyl bromide 1A1C3v
931 GeH3F monofluorogermane   
932 GeH3Cl monochlorogermane   
933 SiH3Br bromosilane 1A1C3v
934 CH3I methyl iodide 1A1C3v
935 SiH3I Silyl Iodide   
936 NH3Cl+ protonated monochloroammonia   
937 CH3ClH+ methyl chloride, protonated   
938 NH4Cl Ammonium chloride   
939 LiNe+ Lithium Neon cation   
940 Ne2 Neon diatomic 1ΣgD∞h
941 Ne2+ Neon diatomic cation 2ΣuD∞h
942 Ar2 Argon diatomic 1SgD∞h
943 Ar2+ Argon diatomic cation 2ΣuD∞h
944 Li3 Lithium trimer 2B2C2v
945 Li3+ Lithium trimer cation 1A1'D3h
946 C3 carbon trimer 1ΣgD∞h
947 C3 carbon trimer 1A1C2v
948 C3+ carbon trimer cation 2ΣuD∞h
949 SiC2 Silicon dicarbide   
950 C3H3 cyclopropenyl radical 2A'Cs
951 C3H3 Propargyl radical 2B1Cs
952 C3H3- Propargyl anion 1A'Cs
953 C3H3+ cyclopropenyl cation 1A1D3h
954 C3H3+ Propargyl cation 1A1C2v
955 C3H4 cyclopropene 1A1C2v
956 CH2CCH2 allene 1A1D2d
957 CH3CCH propyne 1A'C3v
958 C3H5 Allyl radical 2A2C2v
959 C3H5+ Allyl cation 1A1C2v
960 CH3CHCH 1-propenyl radical 2A'Cs
961 Zn(CH3)2 dimethyl zinc 1A1'D3h
962 C3H6 Cyclopropane 1A1'D3h
963 CH2CHCH3 Propene 1A'Cs
964 C3H7 n-Propyl radical 2A"C1
965 C3H7+ cyclopropane, protonated   
966 CH3CHCH3 Isopropyl radical 2AC2
967 CH3CHCH3+ Isopropyl cation 1AC2
968 C3H8 Propane 1A1C2v
969 SiH2(CH3)2 dimethylsilane 1A1C2v
970 Si3H8 trisilane   
971 LiCN lithium cyanide 1ΣC*V LiCN
972 LiCN lithium cyanide 1A'Cs
973 LiCN lithium cyanide 1ΣC*V LiNC
974 NaCN Sodium Cyanide 1ΣC∞v
975 NaCN Sodium Cyanide 1ACs
976 NaCN Sodium Cyanide 1ΣC∞v
977 KCN Potassium cyanide 1ΣC∞v
978 KCN Potassium cyanide 1ΣC∞v
979 KCN Potassium cyanide 1A'Cs
980 ZnCN Zinc monocyanide 2ΣC∞v
981 ZnNC Zinc isocyanide 2ΣC∞v
982 AlCN Aluminum monocyanide   
983 AlNC Aluminum isocyanide   
984 CN2 3H-Diazirin-3-ylidene 1A1C2v
985 CNN Diazocarbene   
986 NCN Cyanoimidogen 3ΣgD∞h
987 NCN Cyanoimidogen 1ΣgD∞h
988 N3 azide radical 2ΠgD∞h
989 N3- azide anion 1ΣGD∞h
990 N3+ azide cation 3ΣgD∞h
991 N3+ azide cation 3ΣC∞v
992 HCCN cyanomethylene 3A"Cs
993 HCCN cyanomethylene 3ΣC∞v
994 HCCN cyanomethylene   
995 HN3 hydrogen azide 1A'Cs
996 HN3+ Hydrazoic acid cation   
997 HNCNH diiminomethane 1AC2
998 CH2N2 diazirine 1A1C2v
999 CH2NN diazomethane 1A1C2v
1000 NH2CN cyanamide 1A1C2v
1001 HNNNH+ 1,2-Triazadienium   
1002 NH2NN+ hydrazoic acid, protonated   
1003 CH3CN Acetonitrile 1A1C3v
1004 CH3CN- acetonitrile anion 2EC3v
1005 CH3CN- acetonitrile anion 2A'Cs
1006 CH3CN+ Acetonitrile cation 2EC3v
1007 CH3CN+ Acetonitrile cation 2A"Cs
1008 CH3NC methyl isocyanide 1A1C3v
1009 CHNCH2 2H-Azirine   
1010 CHNHCH 1H-Azirine   
1011 H2CCNH Ethenimine   
1012 H2CNCH methyleneaminomethylene   
1013 HCCNH2 Ethynamine   
1014 HCNCH2+ 2H-Azirine cation   
1015 HNCNH2+ diiminomethane, protonated 1A'Cs
1016 NCNH3+ Cyanamide, protonated 1A1C3v
1017 NH2CNH+ cyanamide, cn protonated   
1018 NH3CN+ cyanamide, amine protonated   
1019 CH2CHNH vinylazine 2A"CS cis
1020 CH2CHNH vinylazine 2A"CS trans
1021 CH3CHN methylmethaniminyl radical 2A'Cs
1022 NHCHNH2 aminomethanimine 1AC1
1023 C2H5N Aziridine 1A'C1
1024 CH2CHNH2 aminoethene 1AC1
1025 CH2NCH3 N-methylmethanimine 1A'Cs
1026 CH3CHNH ethanimine 1A'CS NH up
1027 CH3CHNH ethanimine 1A'CS NH down
1028 C2H5NH+ Protonated Aziridine 1A1C2v
1029 C2H6N+ aziridine, protonated 1A1C2v
1030 NH2CH2NH2 diaminomethane 1A1C2v
1031 CH3CH2NH2 Ethylamine 1A'Cs
1032 CH3CH2NH2 Ethylamine   
1033 CH3NHCH3 Dimethylamine 1A'Cs
1034 CH3PHCH3 dimethylphosphine 1A'Cs
1035 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1036 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1037 Li2O dilithium oxide 1ΣgD∞h
1038 Li2O+ dilithium oxide cation 2ΠD∞h
1039 Li2S dilithium sulfide 1ΣGD∞h
1040 Li2S dilithium sulfide 1A1C2v
1041 Na2O disodium monoxide 1ΣgLinear
1042 Na2O disodium monoxide 1A1C2v
1043 Na2S Sodium sulfide   
1044 Na2S Sodium sulfide   
1045 LiO2 Lithium dioxide   
1046 NaO2 Sodium superoxide   
1047 CCO Dicarbon monoxide 3ΣC∞v
1048 CCO Dicarbon monoxide 1ΠC∞v
1049 CNO- fulminate 1ΣC∞v
1050 NCO isocyanato radical 2ΠC∞v
1051 NCO- cyanate 1ΣC∞v
1052 SCN thiocyanato radical 2ΠC∞v
1053 SCN- thiocyanide anion 1ΣC∞v
1054 BO2 Boron dioxide 2A'D∞h
1055 BO2- Boron dioxide anion 1ΣgD∞h
1056 BO2+ Boron dioxide cation 3ΣgD∞h
1057 N2O Nitrous oxide 1ΣC∞v
1058 N2O- Nitrous oxide anion 2A'Cs
1059 N2O+ Nitrous oxide cation 2ΠC∞v
1060 NNS Nitrogen sulfide 1ΣC∞v
1061 PPO Phosphorus oxide phosphide 1ΣC∞v
1062 CO2 Carbon dioxide 1ΣgD∞h
1063 CO2- Carbon dioxide anion 2A1C2v
1064 CO2+ Carbon dioxide cation 2ΠgD∞h
1065 CO2+ Carbon dioxide cation 2ΠC∞v
1066 OCS Carbonyl sulfide 1ΣC∞v
1067 OCS+ Carbonyl sulfide cation 2ΠC∞v
1068 SiO2 silicon dioxide 1ΣgD∞h
1069 CS2 Carbon disulfide 1ΣgD∞h
1070 CS2- Carbon disulfide anion 2A1C2v
1071 CS2+ Carbon disulfide cation 2ΠD∞h
1072 TiO2 Titanium dioxide 1A1C2v
1073 SiS2 Silicon disulfide 1ΣGD∞h
1074 GeO2 Germanium dioxide 1ΣgD∞h
1075 OCSe Carbonyl selenide 1ΣC∞v
1076 SCSe Carbon sulfide selenide   
1077 GeS2 Germanium disulfide 1ΣGD∞h
1078 CSe2 Carbon diselenide 1A1D∞h
1079 SCTe Carbon sulfide Telluride   
1080 NO2 Nitrogen dioxide 2A1C2v
1081 NO2- Nitrogen dioxide anion 1A1C2v
1082 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1083 NSO sulfinyl amidogen   
1084 PO2 Phosphorus dioxide 2A1C2v
1085 PO2- Phosphorus dioxide anion 1A1C2v
1086 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1087 SNO Nitrogen oxide sulfide   
1088 AsO2 Aresenic dioxide 2A1C2v
1089 O3 Ozone 1A1Cs
1090 O3- Ozone anion 2B1C2v
1091 O3+ Ozone cation 2A1C2v
1092 SO2 Sulfur dioxide 1A1C2v
1093 SO2- Sulfur dioxide anion 2B1C2v
1094 SO2+ Sulfur dioxide cation 2A1C2v
1095 SSO Disulfur monoxide 1A'Cs
1096 S3 Sulfur trimer 1A1C2v
1097 S3 Sulfur trimer   
1098 S3- Sulfur trimer anion 2B1C2v
1099 S3+ Sulfur trimer cation 2B2C2v
1100 SeO2 Selenium dioxide 1A1C2v
1101 SeO2+ Selenium dioxide cation 2A1C2v
1102 TeO2 Tellurium Dioxide   
1103 HCCO ketenyl radical 2ΠC∞v
1104 HCCO ketenyl radical 2A"Cs
1105 HCNO fulminic acid 1ΣC∞v
1106 HCNO fulminic acid 1A'Cs
1107 HNCO Isocyanic acid 1A'Cs
1108 HOCN cyanic acid 1A'Cs
1109 HNCS Isothiocyanic acid   
1110 HNCS Isothiocyanic acid   
1111 HSCN thiocyanic acid 1A'Cs
1112 HCO2- formate anion 1A1C2v
1113 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1114 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1115 HCOO formate neutral radical 2A'Cs
1116 HOCO Hydrocarboxyl radical 1A'cis
1117 HOCO Hydrocarboxyl radical 1A'trans
1118 HOCO+ Hydrocarboxyl cation 1A'Cs
1119 HNO2 Nitrous acid 1A'Cs
1120 HNO2+ nitrous acid cation 2A'Cs
1121 O3H+ protonated ozone 1A'Cs
1122 O3H+ protonated ozone   
1123 SO2H+ protonated sulfur dioxide 1A'Cs
1124 C2H2O Oxirene 1A1C2v
1125 CH2CO Ketene 1A1C2v
1126 CH2CO+ Ketene cation 2B1C2v
1127 HCCOH ethynol 1A'Cs
1128 CH2CS Thioketene   
1129 Be(OH)2 Beryllium hydroxide   
1130 Be(OH)2 Beryllium hydroxide   
1131 Be(OH)2 Beryllium hydroxide   
1132 Mg(OH)2 Magnesium dihydroxide 1AC2
1133 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1134 NH2NO Nitrosamide 1AC1
1135 CH2O2 Dioxirane 1A1C2v
1136 H2COO Dioxymethyl radical 2A'Cs
1137 H2COO+ dioxymethyl cation 2A'Cs
1138 HCOOH Formic acid 1A'Cs
1139 HCOOH Formic acid   
1140 H2O3 Hydrogen trioxide 1AC2
1141 HSSSH trisulfane 1AC2
1142 HSSSH trisulfane 1A'Cs
1143 NaOCH3 Sodium methoxide 1A1C3v
1144 CH2BOH hydroxy(methylene)borane 1A'Cs
1145 BH3CO Borane carbonyl 1A1C3v
1146 CH3BO Borane, methyloxo- 1A1C3v
1147 CH2CHO Vinyloxy radical 2A"Cs
1148 CH2COH+ ketene, protonated   
1149 CH3CO Acetyl radical 2A'Cs
1150 CH3CO+ acetyl cation 1A1C3v
1151 CH2NOH formaldoxime 1A'Cs
1152 CH3NO nitrosomethane 1A'Cs
1153 CHONH2 formamide 1A'Planar
1154 CHONH2 formamide 1ANon-Planar
1155 CNOH3 1,2-oxaziridine 1AC1
1156 HOCHNH hydroxymethylimine 1A'CS H all up
1157 HOCHNH hydroxymethylimine 1A'CS OH down
1158 HOCHNH hydroxymethylimine 1A'CS CH up
1159 CHSNH2 thioformamide   
1160 NHCHSH Methanimidothioic acid   
1161 CH2OOH CH2OOH radical 2AC1
1162 CH3OO methylperoxy radical 2A"Cs
1163 CH3OO- methylperoxy anion 1A'Cs
1164 CH3OO+ methylperoxy cation 1A'Cs
1165 C2H4O Ethylene oxide 1A1C2v
1166 C2H4O+ ethylene oxide cation   
1167 CH2CHOH ethenol 1A'Cs
1168 CH3CHO Acetaldehyde 1A'Cs
1169 CH3CHO+ acetaldehyde cation   
1170 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1171 C2H4S Thiirane 1A1C2v
1172 CH2CHSH Ethenethiol   
1173 CH3CHS Thioacetaldehyde 1A'C1
1174 H2CONH2+ protonated formamide 1A'Cs
1175 NH2CHOH+ Formamide, O-protonated   
1176 CH2(OH)2 methanediol 1AC2
1177 CH3OOH Methyl peroxide 1AC1
1178 CH3SSH Hydrogen methyl disulfide   
1179 HSCH2SH Methanedithiol   
1180 C2H4OH+ ethylene oxide, protonated 1A'Cs
1181 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1182 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1183 CH3CH2O Ethoxy radical 2A'Cs
1184 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1185 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1186 CH3OCH2 methoxymethyl radical 2AC1
1187 NH2CH2OH aminomethanol   
1188 CH3CH2OH Ethanol 1A'Cs
1189 CH3OCH3 Dimethyl ether 1A1C2v
1190 CH3CH2SH ethanethiol 1A'Cs
1191 CH3CH2SH ethanethiol 1AC1
1192 CH3SCH3 Dimethyl sulfide 1A1C2v
1193 CH3SCH3+ dimethyl sulfide cation   
1194 CH3SeCH3 dimethylselenide 1A1C2v
1195 CuF2 Copper difluoride 2ΠgD∞h
1196 ZnF2 Zinc difluoride 1ΣGD∞h
1197 CNF iso cyanogen fluoride 1ΣC∞v
1198 FCN Cyanogen fluoride 1ΣC∞v
1199 ClCN chlorocyanogen 1ΣC∞v
1200 BrCN Cyanogen bromide 1ΣC∞v
1201 ICN Cyanogen iodide 1ΣC∞v
1202 FBO Boron monofluoride monoxide   
1203 BeF2 Beryllium fluoride 1ΣgD∞h
1204 MgF2 Magnesium fluoride 1ΣgD∞h
1205 BeCl2 Beryllium chloride 1ΣgD∞h
1206 MgCl2 Magnesium dichloride 1ΣgC2v
1207 CaCl2 Calcium Chloride 1ΣgD∞h
1208 ZnCl2 Zinc dichloride 1ΣGD∞h
1209 BeBr2 Beryllium bromide   
1210 CaBr2 Calcium dibromide   
1211 CaF2 Calcium difluoride 1ΣgC2v
1212 FCO Carbonyl fluoride 2A'Cs
1213 FCO+ Carbonyl fluoride cation 1ΣC∞v
1214 ClCO carbonyl monochloride 2A'Cs
1215 BF2 Boron difluoride radical 2A1C2v
1216 FNO Nitrosyl fluoride 1A'Cs
1217 ClNO Nitrosyl chloride 1A'Cs
1218 FNS Thionitrosyl fluoride 1A'Cs
1219 FSN Thiazyl fluoride 1A'Cs
1220 OPCl Phosphorus oxychloride   
1221 BrNO Nitrosyl bromide 1A'Cs
1222 INO Nitrosyl iodide 1A'Cs
1223 CF2 Difluoromethylene 1A1D∞h
1224 CF2 Difluoromethylene 3B1C2v
1225 CF2- Difluoromethylene anion 2B1C2v
1226 CF2+ Difluoromethylene cation 2A1C2v
1227 CFCl chlorofluoromethylene 1A'Cs
1228 SiF2 Silicon difluoride 1A1C2v
1229 SiF2 Silicon difluoride 3B1C2v
1230 SiF2+ Silicon difluoride cation 2A1C2v
1231 CCl2 dichloromethylene 1A1C2v
1232 CCl2- dichloromethylene anion 2B1C2v
1233 CCl2+ dichloromethylene cation 2A1C2v
1234 SiCl2 Dichlorosilylene 1A1C2v
1235 GeF2 Germanium difluoride 1A1C2v
1236 GeCl2 Germanium dichloride 1A1C2v
1237 CBr2 dibromomethylene 1A1C2v
1238 CBr2 dibromomethylene 3B1C2v
1239 FOO+ Fluorine dioxide cation   
1240 ClOO+ chloroperoxy cation 1A'Cs
1241 OClO Chlorine dioxide 2B1D∞h
1242 OClO- Chlorine dioxide anion 1A'Cs
1243 OClO+ Chlorine dioxide cation 1A1C2v
1244 ClSO Sulfur chloride oxide 2A"Cs
1245 ClS2 Sulfur chloride 2A"Cs
1246 BrOO Bromine dioxide   
1247 OBrO Bromine dioxide radical 2B1C2v
1248 NF2 Difluoroamino radical 2B1C2v
1249 NF2+ Difluoroamino cation 1A1C2v
1250 PF2 Phosphorus difluoride   
1251 PF2+ Phosphorus difluoride cation   
1252 FClO chlorosyl fluoride 1A'Cs
1253 F2O Difluorine monoxide 1A1C2v
1254 ClOF Chlorine hypofluorite 1A'Cs
1255 SF2 sulfur difluoride 1A1C2v
1256 SF2- sulfur difluoride anion 2A'Cs
1257 SF2- sulfur difluoride anion 2ΠD∞h
1258 SF2+ sulfur difluoride cation 2B1C2v
1259 Cl2O Dichlorine monoxide 1A1C2v
1260 SCl2 Sulfur dichloride 1A1C2v
1261 SeF2 Selenium difluoride   
1262 BrOCl Bromine hypochlorite 1A'Cs
1263 SeCl2 Selenium Dichloride   
1264 SBr2 Sulfur dibromide   
1265 SeBr2 Selenium dibromide   
1266 BrOBr Bromine oxide 1A1C2v
1267 F3- trifluoride anion 1ΣgD∞h
1268 F3- trifluoride anion 1ΣC∞v
1269 Cl3- trichloride anion 1ΣgD∞h
1270 Br3- tribromide anion   
1271 I3- triiodide   
1272 SFCl Sulfur chloride fluoride   
1273 HCCF Fluoroacetylene 1ΣC∞v
1274 HCCF+ fluoroacetylene cation 2ΠC∞v
1275 HCCCl Chloroacetylene 1ΣC∞v
1276 HCCBr bromoacetylene 1ΣC∞v
1277 HFCO formyl fluoride 1A'Cs
1278 HFCO+ formyl fluoride cation 2A'Cs
1279 COHCl Formyl chloride 1A'Cs
1280 COHBr Formyl bromide 1A'Cs
1281 BHF2 Difluoroborane 1A1C2v
1282 BHCl2 Borane, dichloro- 1A1C2v
1283 CHCl2 dichloromethyl radical 2B1C2v
1284 CHCl2 dichloromethyl radical 2A'Cs
1285 CHF2 difluoromethyl radical 2ACs
1286 CHF2+ difluoromethyl cation   
1287 CHFCl Chlorofluoromethyl radical   
1288 CHFCl+ Chlorofluoromethyl cation   
1289 CHCl2+ dichloromethyl cation   
1290 CHBr2 dibromomethyl radical   
1291 HOClO Chlorous acid 1AC1
1292 HOClO Chlorous acid 1A'Cs
1293 NHF2 difluoramine   
1294 NHCl2 dichloroamine   
1295 CH2F2 Methane, difluoro- 1A1C2v
1296 CH2FCl fluorochloromethane 1A'Cs
1297 SiH2F2 difluorosilane   
1298 CH2Cl2 Methylene chloride 1A1C2v
1299 CH2BrF Methane, bromofluoro- 1A'Cs
1300 CH2BrCl Methane, bromochloro- 1A'Cs
1301 CH2FI fluoroiodomethane   
1302 CH2Br2 dibromomethane 1A1C2v
1303 CH2ClI chloroiodomethane   
1304 CH2BrI bromoiodomethane   
1305 CH2I2 Diiodomethane   
1306 SiH2Cl2 dichlorosilane 1A1C2v
1307 CH3MgBr Methyl Magnesium Bromide   
1308 CH2CHF Ethene, fluoro- 1A'Cs
1309 C2H3Cl Ethene, chloro- 1A'Cs
1310 C2H3Br vinyl bromide 1A'Cs
1311 C2H3I Vinyl iodide   
1312 CH2FOH fluoromethanol   
1313 CH3OCl methyl hypochlorite 1A'Cs
1314 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1315 CHClCH3 1-chloroethyl radical 2AC1
1316 C2H5F fluoroethane 1A'Cs
1317 CH3CH2Cl Ethyl chloride 1A'Cs
1318 C2H5Br Ethyl bromide 1A'Cs
1319 C2H5I Ethyl iodide   
1320 KrF2 Krypton difluoride 1ΣGD∞h
1321 XeF2 Xenon difluoride   
1322 B4H10 Tetraborane(10) 1A1C2v
1323 C4 Carbon tetramer 3ΣgD∞h
1324 C4 Carbon tetramer   
1325 C4+ Carbon tetramer cation 2ΠgD∞h
1326 C4H2 Diacetylene 1ΣgD∞h
1327 C4H2+ diacetlyene cation 2ΠgD∞h
1328 C2H3CCH 1-Buten-3-yne 1A'C1
1329 C4H4 cyclobutadiene 1AgD2h
1330 C4H4 Tetrahedrane   
1331 H2CCCCH2 Butatriene 1AgD2h
1332 C4H6 1-Methylcyclopropene 1AC1
1333 C4H6 Cyclobutene 1A1C2v
1334 C4H6 Methylenecyclopropane 1A1C2v
1335 CH2CCHCH3 1,2-Butadiene 1A'C1
1336 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1337 CH2CHCHCH2 1,3-Butadiene 1AC2
1338 CH3CCCH3 2-Butyne 1A1'D3h
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 C2H3NO Nitrosoethylene   
1424 CH3NCO methylisocyante   
1425 HOCH2CN cyanomethanol   
1426 CH3COO- acetate anion 1A'eclipsed
1427 CH3NO2 Methane, nitro- 1A'Cs
1428 CH3ONO Methyl nitrite 1A'C1
1429 NH2COOH Carbamic acid 1A'Cs
1430 NH2COOH Carbamic acid 1AC1
1431 H3BO3 Boric acid 1A'C3h
1432 H3AlO3 Aluminum hydroxide   
1433 H3AlO3 Aluminum hydroxide   
1434 H3CO3+ carbonic acid, protonated 1A'C3h
1435 C3H4O allenol 1A'Cs
1436 C3H4O Cyclopropanone 1A1C2v
1437 CH2CHCHO Acrolein 1A'Cs
1438 CH2CHCHO Acrolein   
1439 NH2CONH2 Urea 1AC2
1440 NH2CONH2 Urea 1A'Cs
1441 NH2CONH2 Urea 1A1C2v
1442 NH2CSNH2 Thiourea 1AC2
1443 C2H4O2 1,3-dioxetane 1AgD2h
1444 CH3COOH Acetic acid 1A'Cs
1445 CH3OCHO methyl formate 1A'Cs
1446 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1447 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1448 NH3COOH+ protonated Carbamic acid 1A'Cs
1449 CH3COCH2 Acetonyl radical 2A"Cs
1450 CH2C(OH)NH2 1-amino vinyl alchohol   
1451 CH3C(OH)=NH Ethaninidic acid   
1452 CH3CHNOH Acetaldoxime 1A'CS trans
1453 CH3CHNOH Acetaldoxime 1A'CS cis
1454 HCONHCH3 N-methylformamide 1A'CS cis
1455 HCONHCH3 N-methylformamide 1A'CS trans
1456 CH3CSNH2 Ethanethioamide   
1457 CH5N2O+ urea, N-protonated 1A'Cs
1458 H2NCOHNH2+ urea, protonated 1A'Cs
1459 C2H5OO ethylperoxy radical 2A'Cs
1460 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1461 C3H5OH Cyclopropanol 1AC1
1462 C3H6O 2-Propen-1-ol 1AC1
1463 C3H6O Acetone enol 1A'Cs
1464 C3H6O Oxetane 1A1C2v
1465 C3H6O Oxetane 1A'Cs
1466 C3H6O Propylene oxide 1AC1
1467 CH3CH2CHO Propanal 1A'Cs
1468 CH3COCH3 Acetone 1A1C2v
1469 CH3COCH3- acetone anion 2A'Cs
1470 C3H6S Thietane 1A'Cs
1471 C3H6S Thiirane, methyl- 1AC1
1472 CH3CSCH3 Thioacetone 1A1C2v
1473 C2H6O2 1,2-Ethanediol 1AgC2h
1474 CH3OOCH3 dimethylperoxide 1AgC2h
1475 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1476 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1477 CH3SSCH3 Disulfide, dimethyl 1AC2
1478 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1479 C3H7OH 1-Propanol 1A'Cs
1480 C3H7OH 1-Propanol   
1481 CH3CHOHCH3 Isopropyl alcohol 1AC1
1482 CH3OC2H5 Ethane, methoxy- 1A'Cs
1483 C3H7SH 1-Propanethiol 1A'Cs
1484 CH3CHSHCH3 2-Propanethiol 1A'Cs
1485 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1486 Li2F2 Lithium fluoride dimer   
1487 Na2Cl2 Disodium dichloride 1AgC2h
1488 C2F2 difluoroacetylene 1ΣgD∞h
1489 C2Cl2 dichloroacetylene 1ΣgC2h
1490 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1491 FNO2 Nitryl fluoride 1A1C2v
1492 FONO Nitrosyl hypofluorite 1A'CS cis
1493 ClNO2 Nitryl chloride 1A1C2v
1494 ClONO chlorine nitrite 1A'CS cis
1495 BrONO Bromine nitrite 1A'CS trans
1496 N2F2 (Z)-Difluorodiazene 1A1C2v
1497 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1498 CF2O Carbonic difluoride 1A1C2v
1499 CF2O+ Carbonic difluoride cation   
1500 COFCl Carbonic chloride fluoride 1A'Cs
1501 CCl2O Phosgene 1A1C2v
1502 Cl2CS Thiophosgene 1A1C2v
1503 COBr2 Carbonic dibromide 1A1C2v
1504 BF3 Borane, trifluoro- 1A'D3h
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 NF3+ Nitrogen trifluoride cation 2A1C3v
1547 PF3 Phosphorus trifluoride 1A1C3v
1548 NCl3 nitrogen trichloride 1A1C3v
1549 AsF3 Arsenic trifluoride 1A1C3v
1550 PCl3 Phosphorus trichloride 1A1C3v
1551 SbF3 Antimony Trifluoride   
1552 AsCl3 Arsenous trichloride 1A1C3v
1553 SbCl3 Antimony Trichloride   
1554 NBr3 Nitrogen Tribromide 1A1C3v
1555 PBr3 Phosphorus tribromide 1A1C3v
1556 NI3 Nitrogen triiodide   
1557 PI3 Phosphorus triiodide   
1558 ClSSCl Disulfur dichloride 1AC2
1559 SF3 Sulfur trifluoride 2A'Cs
1560 ClF3 Chlorine trifluoride 1A1'D3h
1561 ClF3 Chlorine trifluoride 1A1C2v
1562 BrF3 Bromine trifluoride 1A1C2v
1563 IF3 iodone trifluoride   
1564 HClO3 Chloric Acid 1A'Cs
1565 HClO3 Chloric Acid 1AC1
1566 CHF3 Methane, trifluoro- 1A1C3v
1567 CHF2Cl difluorochloromethane 1A'Cs
1568 SiHF3 trifluorosilane   
1569 CHFCl2 fluorodichloromethane 1A'Cs
1570 CDCl3 trichloromethane-d 1A1C3v
1571 CHCl3 Chloroform 1A1C3v
1572 CHBrF2 Methane, bromodifluoro- 1A'Cs
1573 SiHCl3 Trichlorosilane 1A1C3v
1574 CHFClBr fluorochlorobromomethane 1AC1
1575 CHBrCl2 Methane, bromodichloro- 1A'Cs
1576 CHF2I difluoroiodomethane   
1577 CHBr2F dibromofluoromethane   
1578 CHFClI fluorochloroiodomethane   
1579 CHClBr2 Methane, dibromochloro- 1A'Cs
1580 CHBr3 bromoform 1A1C3v
1581 NF3H+ protonated nitrogen trifluoride 1A1C3v
1582 AsF3H+ Arsenic trifluoride, protonated   
1583 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1584 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1585 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1586 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1587 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1588 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1589 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1590 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1591 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1592 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1593 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1594 CH3COF Acetyl fluoride 1A'NULL
1595 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1596 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1597 CH3COCl Acetyl Chloride 1A'Cs
1598 C2H4F2 1,2-difluoroethane 1AgC2H anti
1599 C2H4F2 1,2-difluoroethane 1AC2 gauche
1600 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1601 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1602 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1603 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1604 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1605 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1606 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1607 CH2BrCH2Cl 1-bromo-2-chloroethane   
1608 CH2BrCH2Cl 1-bromo-2-chloroethane   
1609 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1610 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1611 CH2CHCH2F Allyl Fluoride   
1612 CH2CHCH2F Allyl Fluoride   
1613 CH3CHCHF trans-1-Fluoro-1-propene   
1614 C3H5Cl 1-Propene, 3-chloro- 1AC1
1615 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1616 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1617 CH2FCH2OH 2-fluoroethanol   
1618 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1619 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1620 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1621 CH2FCH2CH3 1-Fluoropropane   
1622 CH3CHFCH3 2-Fluoropropane 1A'Cs
1623 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1624 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1625 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1626 CH3CH2CH2Br n-propyl bromide 1A'Cs
1627 CH3CHBrCH3 i-propyl bromide 1A'Cs
1628 B5H9 pentaborane9   
1629 C5H4 pentatetraene   
1630 C5H5 cyclopentadienyl radical 2B1C2v
1631 C5H5- cylopentadienyl anion 1A1'D5h
1632 C5H6 1,3-Cyclopentadiene 1A1C2v
1633 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1634 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1635 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1636 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1637 C5H6 Cyclopropylacetylene 1A'C1
1638 C5H6 Propellane 1A1D3h
1639 C5H7 cyclopentenyl radical 2A2C2v
1640 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1641 C5H8 1,2-Pentadiene 1A'C1
1642 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1643 C5H8 1,3-Pentadiene, (E)- 1A'C1
1644 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1645 C5H8 1,4-Pentadiene 1AC2
1646 C5H8 1-pentyne 1A'Cs
1647 C5H8 2,3-Pentadiene 1AC1
1648 C5H8 Bicyclo[1.1.1]pentane   
1649 C5H8 Cyclobutane, methylene- 1A'Cs
1650 C5H8 Cyclopentene 1A'Cs
1651 C5H8 Ethenylcyclopropane 1A'Cs
1652 C5H10 1-Butene, 2-methyl- 1AC1
1653 C5H10 2-Butene, 2-methyl- 1A'Cs
1654 C5H10 2-Pentene, (E)- 1A'Cs
1655 C5H10 2-Pentene, (Z)- 1AC1
1656 C5H10 Cyclopentane 1AC1
1657 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1658 CH2CHCH2CH2CH3 1-pentene 1AC1
1659 CH2CHCH2CH2CH3 1-pentene 1AC1
1660 C5H11 2-Methylbut-2-yl radical 1AC1
1661 C5H12 Butane, 2-methyl- 1AC1
1662 C5H12 Pentane 1A1C2v
1663 C5H12 Propane, 2,2-dimethyl- 1A1Td
1664 Si(CH3)4 tetramethylsilane 1A1Td
1665 N2O3 Dinitrogen trioxide 1A'Cs
1666 C3H2N2 Malononitrile 1A1Cs
1667 CH2N4 1H-Tetrazole 1A'Cs
1668 C3H3N2 imidazolyl radical 2B1C2v
1669 C3H3N2- imidizolyl anion 1A1C2v
1670 C4H4N pyrrolide radical 2A2C2v
1671 C4H4N- pyrrolide anion 1A1C2v
1672 C3H4N2 1H-Imidazole 1A'Cs
1673 C3H4N2 1H-Pyrazole 1A'Cs
1674 C3H4N2 2H-Imidazole 1A1C2v
1675 C3H4N2 4H-Imidazole 1A'Cs
1676 C4H5N (E)-2-Butenenitrile 1A'Cs
1677 C4H5N (Z)-2-Butenenitrile 1A'Cs
1678 C4H5N Cyclopropanecarbonitrile 1A'Cs
1679 C4H5N Pyrrole 1A1C2v
1680 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1681 C4H6N+ pyrrole, beta-protonated 1A'Cs
1682 C4H6N+ pyrrole, protonated 1A1C2v
1683 C3H6N2 3-Aminopropionitrile 1A'Cs
1684 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1685 CH3CH2CH2CN Butanenitrile 1A'Cs
1686 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1687 C5H8 Spiropentane 1A1D2d
1688 C4H9N Cyclobutylamine 1A'Cs
1689 C4H9N Pyrrolidine 1A'Cs
1690 C3H10N2 1,2-Diaminopropane 1AC1
1691 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1692 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1693 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1694 NH(C2H5)2 diethylamine 1A'Cs
1695 NC4H12+ tetramethyl ammonium cation 1A1Td
1696 C3O2 Carbon suboxide 1ΣGD∞h
1697 C3O2+ Carbon suboxide cation 2ΠUD∞h
1698 B2O3 diboron trioxide   
1699 B2O3 diboron trioxide   
1700 MgCO3 Magnesium Carbonate 1A1C2v
1701 BeCO3 Beryllium Carbonate 1A1C2v
1702 CaCO3 Calcium Carbonate 1A1C2v
1703 ONONO Nitrosyl nitrite 1A1C2v
1704 PO4--- phosphate 1A1Td
1705 SO4-- sulfate 1A1Td
1706 HOONO2 peroxy nitric acid 1AC1
1707 HSO4- bisulfate anion 1A'Cs
1708 C3H2O2 Propiolic acid 1A'Cs
1709 CHOCOOH oxo acetic acid 1A'Cs
1710 CHOOCHO diformyl ether   
1711 H2SO4 Sulfuric acid 1AC1
1712 H2SeO4 Selenic acid 1AC2
1713 C3H3NO Isoxazole 1A'Cs
1714 C3H3NO Oxazole 1A'Cs
1715 C3H3NS Thiazole   
1716 CH3NO3 Methyl nitrate 1A'Cs
1717 H3PO4 Phosphoric Acid 1AC3
1718 C4H4O Furan 1A1C2
1719 CH3COCCH 3-butyn-2-one 1A'Cs
1720 C4H4S Thiophene 1A1C2v
1721 C4H4Se selenophene   
1722 C3H4O2 β–Propiolactone 1A'Cs
1723 C3H4O2 2-Propenoic acid 1A'Cs
1724 C3H4O2 Methyl glyoxal 1A'Cs
1725 C3H4O2 propanedial 1AC1
1726 C3H4O2 propenalol 1A'Cs
1727 HOCHCCHOH allenediol 1AC2
1728 C2H4O3 1,2,3-trioxolane 1A'Cs
1729 C2H4O3 trioxolane124 1AC2
1730 HOCH2COOH Hydroxyacetic acid 1ACs
1731 CH2CHCONH2 Acrylamide 1ACs
1732 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1733 CH3OCH2CN Methoxyacetonitrile 1AC1
1734 CH5N3S Hydrazinecarbothioamide 1AC1
1735 H2NCH2COOH Glycine 1A'Cs
1736 CH3SO2NH2 methanesulfonamide 1A'Cs
1737 C4H6O cis-2-butenal 1ACs
1738 C4H6O Cyclobutanone 1A1C2v
1739 C4H6O Furan, 2,3-dihydro- 1AC1
1740 C4H6O Furan, 2,5-dihydro- 1A1Cs
1741 CH2CHOCHCH2 Vinyl ether 1A1C2v
1742 CH2CHOCHCH2 Vinyl ether 1AC1
1743 CHOCHCHCH3 2-Butenal 1A'Cs
1744 C4H6S Thiophene, 2,3-dihydro- 1AC1
1745 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1746 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1747 CH2CHSCHCH2 Divinyl sulfide   
1748 C2H6N2O Urea, methyl- 1AC1
1749 C3H6O2 1,3-Dioxolane 1AC2
1750 CH3CH2COOH Propanoic Acid 1A'Cs
1751 CH3COOCH3 methyl acetate 1A'Cs
1752 HCOOC2H5 Ethyl formate 1A'Cs
1753 C2H6O2S Dimethyl sulfone 1A1C2v
1754 CH3SSSCH3 dimethyl trisulfide 1AC2
1755 C3H7NO dimethylformamide 1A'Cs
1756 C3H7NO Propanamide 1A'C1
1757 C2H3OC2H5 Ethene, ethoxy- 1AC1
1758 C4H8O Cyclobutanol 1A'C1
1759 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1760 CH3COCH2CH3 2-Butanone 1AC1
1761 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1762 CHOCH2CH2CH3 Butanal 1A'Cs
1763 C4H8S Thiophene, tetrahydro- 1AC1
1764 C3H8O2 1,3-Propanediol 1A1C1
1765 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1766 C3H8O2 Methane, dimethoxy- 1AC2
1767 C3H8O2 Propylene glycol 1AC1
1768 C3H8S2 1,3-Propanedithiol 1A1C1
1769 C4H10O 1-Butanol 1A'Cs
1770 C4H10O 1-Propanol, 2-methyl- 1AC1
1771 C4H10O 2-Butanol, (.+/-.)- 1AC1
1772 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1773 C4H10O Ethoxy ethane 1A1C2v
1774 C4H10O Methyl propyl ether 1AC1
1775 C4H10O Propane, 2-methoxy- 1A'Cs
1776 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1777 C2H5SC2H5 Diethyl sulfide 1A1C2v
1778 C4H9SH 1-Butanethiol   
1779 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1780 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1781 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1782 FNO3 Fluorine nitrate 1A'Cs
1783 ClONO2 Chlorine nitrate 1A'Cs
1784 BrONO2 Bromine nitrate 1A'Cs
1785 TiCl4 Titanium tetrachloride 1A1Td
1786 ClO4- perchlorate anion 1A1Td
1787 BF4- tetrafluoroboron anion 1A1Td
1788 ClFO3 Perchloryl fluoride 1A1Cs
1789 SO2F2 Sulfuryl fluoride 1A1C2v
1790 SO2Cl2 Sulfuryl chloride 1A1C2v
1791 F3NO Nitrogen trifluoride oxide 1A1C3v
1792 F3PO Phosphoryl fluoride 1A1C3v
1793 Cl3PO Phosphoryl chloride 1A1C3v
1794 CF4 Carbon tetrafluoride 1A1Td
1795 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1796 SiF4 Silicon tetrafluoride 1A1Td
1797 CF2Cl2 difluorodichloromethane 1A1C2v
1798 TiF4 Titanium tetrafluoride 1A1Td
1799 CFCl3 Trichloromonofluoromethane 1A1C3v
1800 CF3Br Bromotrifluoromethane 1A1C3v
1801 GeF4 Germanium tetrafluoride 1A1Td
1802 CCl4 Carbon tetrachloride 1A1Td
1803 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1804 SiCl4 Silane, tetrachloro- 1A1Td
1805 CBrCl2F bromodichlorofluoromethane   
1806 CF3I trifluoroiodomethane 1A1C3v
1807 CBrCl3 Methane, bromotrichloro- 1A1C3v
1808 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1809 GeCl4 Germanium Tetrachloride 1A1Td
1810 CBr2ClF dibromochlorofluoromethane   
1811 CBr2Cl2 dibromodichloromethane 1A1C2v
1812 CCl3I trichloroiodomethane   
1813 CFBr3 fluorotribromomethane 1A1C3v
1814 CFClBrI fluorochlorobromoiodomethane   
1815 CBr3Cl tribromochloromethane 1A1C3v
1816 CF2I2 difluorodiiodomethane   
1817 CBr4 Carbon tetrabromide 1A1Td
1818 CCl2I2 dichlorodiiodomethane   
1819 SiBr4 Silicon tetrabromide 1A1Td
1820 GeBr4 Germanium tetrabromide   
1821 CI4 tetraiodomethane   
1822 SiI4 silicon tetraiodide   
1823 ClOF3 Chlorine trifluoride oxide 1A'Cs
1824 SF4 Sulfur tetrafluoride 1A1C2v
1825 SeF4 Selenium tetrafluoride   
1826 SCl4 Sulfur tetrachloride   
1827 C2HF3 Trifluoroethylene 1A'Cs
1828 C2HF3+ Trifluoroethylene cation 2A"Cs
1829 CHClCCl2 Trichloroethylene 1A'Cs
1830 HClO4 perchloric acid 1ACs
1831 HSO3F Fluorosulfonic acid 1AC1
1832 CF3OH trifluoromethanol 1A'Cs
1833 CH2ClCCCl 1,3-dichloropropyne   
1834 CHCl2CCH 3,3-dichloropropyne   
1835 CHCl2CHO dichloroacetaldehyde 1AC1
1836 CHCl2CHO dichloroacetaldehyde   
1837 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1838 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1839 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1840 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1841 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1842 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1843 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1844 SiCl3CH3 methyltrichlorosilane 1A1C3v
1845 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1846 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1847 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1848 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1849 CH2FCH2CH2F 1,3-difluoropropane   
1850 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1851 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1852 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1853 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1854 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1855 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1856 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1857 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1858 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1859 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1860 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1861 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1862 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1863 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1864 XeF4 Xenon tetrafluoride   
1865 C2H2N2O Furazan   
1866 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1867 NH3BF3 Amminetrifluoroboron 1A1C3v
1868 C6H2 hexatriyne 1ΣgD∞h
1869 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1870 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1871 C6H4 Benzyne 1A1C2v
1872 C6H5 phenyl 2A1C2v
1873 C6H5- phenyl anion 1A1C2v
1874 C6H6 Prismane   
1875 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1876 C6H6 2,4-Hexadiyne 1A1'D3h
1877 C6H6 Benzene 1A1gD6h
1878 C6H6 Benzvalene 1A1C2v
1879 C6H6 Dewar Benzene   
1880 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1881 C6H6 Trimethylenecycopropane 1A'D3h
1882 C6H7+ benzene, protonated 1A1C2v
1883 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1884 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1885 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1886 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1887 C6H8 1,4-Cyclohexadiene 1AgC2v
1888 C6H8 3-Methylenecyclopentene 1AC1
1889 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1890 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1891 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1892 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1893 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1894 C6H10 1,4-Hexadiene, (E)- 1AC1
1895 C6H10 1,4-Hexadiene, (Z)- 1AC1
1896 C6H10 1,5-Hexadiene 1AgC2
1897 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1898 C6H10 1-Hexyne 1A'Cs
1899 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1900 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1901 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1902 C6H10 2-Hexyne 1A'C1
1903 C6H10 3-Hexyne 1A1C2v
1904 C6H10 cyclohexene 1AC2
1905 C6H10 Cyclopentene, 1-methyl- 1AC1
1906 C6H10 Cyclopentene, 3-methyl- 1AC1
1907 C6H10 Cyclopentene, 4-methyl- 1AC1
1908 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1909 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1910 C6H12 (E)-2-Hexene 1AC1
1911 C6H12 (E)-3-methylpent-2-ene 1AC1
1912 C6H12 (E)-hex-3-ene 1AGCi
1913 C6H12 (Z)-3-methylpent-2-ene 1AC1
1914 C6H12 (Z)-hex-2-ene 1AC1
1915 C6H12 (Z)-hex-3-ene 1AC2
1916 C6H12 2,3-dimethylbut-1-ene 1A'C2
1917 C6H12 Cyclohexane 1A1gChair
1918 C6H12 Cyclohexane 1Atwist boat
1919 C6H12 Cyclopentane, methyl- 1AC1
1920 C6H12 Ethylcyclobutane 1AC1
1921 C6H12 hex-1-ene 1A'Cs
1922 C6H14 Butane, 2,2-dimethyl- 1A'C1
1923 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1924 C6H14 Hexane 1AgC2h
1925 C6H14 Pentane, 2-methyl- 1AC1
1926 C6H14 Pentane, 3-methyl- 1A'Cs
1927 C4N2 2-Butynedinitrile 1ΣgD∞h
1928 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1929 C4H2N2 Fumaronitrile 1AgC2h
1930 C2H2N4 sym-tetrazine 1AgD2h
1931 C3H3N3 1,3,5-Triazine 1A1'D3h
1932 CH3N5 5-Aminotetrazole 1AC1
1933 C4H4N2 1,3-Diazine 1A1C2v
1934 C4H4N2 Pyrazine 1AgD2h
1935 C4H4N2 Pyridazine 1A1C2v
1936 C4H4N2 Succinonitrile 1AgC2h
1937 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1938 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1939 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1940 C5H5N Pyridine 1A1C2v
1941 B3N3H6 borazine 1A1'D3h
1942 C6H6 Fulvene 1A1C2v
1943 C5H6N+ Pyridinium 1A1C2v
1944 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1945 C5H7N (E)-2-Pentenenitrile 1A'Cs
1946 C5H7N (E)-3-Pentenenitrile 1AC1
1947 C5H7N (Z)-2-Pentenenitrile 1AC1
1948 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1949 C5H7N Cyclobutanecarbonitrile 1A'Cs
1950 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1951 C5H9N Butanenitrile, 2-methyl- 1AC1
1952 C5H9N Pentanenitrile 1A'Cs
1953 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1954 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1955 C5H11N Cyclopentanamine 1A'Cs
1956 C5H11N Piperidine 1A'NH equatorial
1957 C5H11N Piperidine 1A'NH axial
1958 C4H12N2 1,2-Butanediamine 1AC1
1959 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1960 Na2CO3 Sodium Carbonate 1A1C2v
1961 C2O4-- oxalate anion 1A1D2d
1962 MgSO4 Magnesium Sulfate 1A1C2v
1963 N2O4 Dinitrogen tetroxide 1AgD2d
1964 C3H2O3 vinylene carbonate   
1965 C2H2O4 Oxalic Acid 1AgC2h
1966 C2H3NO3 Oxamic acid 1A'H out
1967 C2H3NO3 Oxamic acid 1A'H in
1968 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1969 C2H4N2O2 Oxalamide 1AgC2h
1970 C2H4N2S2 Ethanedithioamide 1AGC2h
1971 C2H4CO3 Ethylene carbonate 1A1C2v
1972 C2H4CO3 Ethylene carbonate 1AC2
1973 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1974 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1975 C2H4O4 Formic acid dimer 1AGC2h
1976 C4H5NO 3-Methylisoxazole 1AC1
1977 C4H5NO Isoxazole, 5-methyl- 1AC1
1978 C4H5NS 4-Methylthiazole 1AC1
1979 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1980 C5H6O 2H-Pyran   
1981 C5H6O 2-methylfuran 1A'Cs
1982 C5H6O 3-Methylfuran 1A'Cs
1983 C5H6O Pentadienal   
1984 C5H6S Thiophene, 2-methyl- 1A'Cs
1985 C5H6S Thiophene, 3-methyl- 1A'Cs
1986 C4H6O2 γ–Butyrolactone 1AC1
1987 C4H6O2 2,3-Butanedione 1AgC2h
1988 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1989 C4H6O2 Crotonic Acid 1A'Cs
1990 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1991 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1992 C4H6OS Vinyl sulfoxide 1A'Cs
1993 CH6N4S Carbonothioic dihydrazide 1AC2
1994 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1995 C2H6N2O2 Dimethylnitroamine 1AC1
1996 C3H6O3 1,3,5-Trioxane 1A1C1
1997 C3H6S3 1,3,5-Trithiane 1A1C3v
1998 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1999 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2000 C4H7NO 2-Pyrrolidinone 1AC1
2001 C4H7NO Ethoxyacetonitrile 1A'Cs
2002 C4H7NO Methacrylamide 1AC1
2003 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2004 C3H7ONO Propyl nitrite 1A'Cs
2005 C3H7ONO Propyl nitrite 1AC1
2006 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2007 CH3CH(NH2)COOH Alanine 1AC1
2008 CH3NHCH2COOH Sarcosine 1AC1
2009 NH2CH2CH2COOH β–alanine 1AC1
2010 NH2COOC2H5 Urethane 1AC1
2011 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2012 C5H8O Cyclopentanone 1AC2
2013 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2014 C5H8O Methyl cyclopropyl ketone 1A'Cs
2015 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2016 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2017 NH2CONHC2H5 Urea, ethyl- 1AC1
2018 C4H8O2 1,3-Dioxane 1A'Cs
2019 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2020 C4H8O2 1,4-Dioxane 1AgC2h
2021 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2022 C4H8O2 Ethyl acetate 1A'Cs
2023 C4H8OS s-Ethyl thioacetate 1AC1
2024 C3H8O3 1,2,3-Propanetriol 1AC1
2025 C3H8O2S (Methylsulfonyl)ethane 1AC1
2026 C4H9NO Butanamide 1AC1
2027 C4H9NO Propanamide, 2-methyl- 1AC1
2028 C5H10O 2-Butanone, 3-methyl- 1AC1
2029 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2030 C5H10O 2-methylbutyraldehyde 1AC1
2031 C5H10O 2-Pentanone 1AC1
2032 C5H10O 3-Pentanone 1A1C2v
2033 C5H10O Cyclopentanol 1AC1
2034 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2035 C5H10O Pentanal 1A'C1
2036 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2037 C5H10S 3-Ethylthio-1-propene 1A'C1
2038 C5H10S Cyclopentanethiol 1AC1
2039 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2040 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2041 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2042 C4H10O2 1,3-Butanediol 1AC1
2043 C4H10O2 1,4-Butanediol 1AgC2h
2044 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2045 C4H10OS Diethyl sulfoxide 1AC1
2046 C4H10S2 1,4-Butanedithiol 1AgC2h
2047 C4H11NO Diethylhydroxylamine 1A'Cs
2048 C5H12O 1-Butanol, 2-methyl- 1AC1
2049 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2050 C5H12O 1-Pentanol 1A'Cs
2051 C5H12O 2-Butanol, 3-methyl- 1AC1
2052 C5H12O 2-Pentanol 1AC1
2053 C5H12O 3-Pentanol 1AC1
2054 C5H12O Butane, 1-methoxy- 1A'Cs
2055 C5H12O Propane, 1-ethoxy- 1A'Cs
2056 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2057 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2058 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2059 C5H12S 1-Pentanethiol 1A'C1
2060 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2061 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2062 C5H12S Butane, 1-(methylthio)- 1A'Cs
2063 C5H12S Ethyl propyl sulfide 1A'Cs
2064 C5H12S Propane, 2-(ethylthio)- 1A'C1
2065 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2066 C4F2 difluorobutadiyne   
2067 ClCOClCO Oxalyl chloride 1AGC2h
2068 CF3CN Acetonitrile, trifluoro- 1A1C3v
2069 B2F4 Diboron tetrafluoride 1A1D2d
2070 B2Cl4 Diboron tetrachloride 1A1D2
2071 C2F4 Tetrafluoroethylene 1AgD2h
2072 C2ClF3 Ethene, chlorotrifluoro-   
2073 CF2CCl2 difluorodichloroethylene 1A1C2v
2074 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2075 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2076 C2Cl4 Tetrachloroethylene 1AgD2h
2077 C2Br4 tetrabromoethene   
2078 CF3OF Trifluoromethylhypofluorite 1A'Cs
2079 SiF5- silicon pentafluoride anion   
2080 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2081 PF5 Phosphorus pentafluoride 1A1'D3h
2082 AsF5 Arsenic pentafluoride 1A1'D3h
2083 PCl5 Phosphorus pentachloride 1A1'C4v
2084 SF5 Sulfur pentafluoride 2A1C4v
2085 SF5+ pentafluoro sulfur cation 1A1'D3h
2086 BrF5 bromine pentafluoride 1A1C4v
2087 ClF5 chlorinepentafluoride 1A1C4v
2088 IF5 pentafluoroiodine   
2089 CF3CHO trifluoroacetaldehyde 1A'Cs
2090 CCl3CHO trichloroacetaldehyde 1A'Cs
2091 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2092 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2093 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2094 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2095 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2096 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2097 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2098 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2099 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2100 CF3COOH trifluoroacetic acid 1A'Cs
2101 C4H3ClO Furan, 2-chloro 1A'Cs
2102 C4H3ClO Furan,3-chloro 1A'Cs
2103 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2104 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2105 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2106 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2107 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2108 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2109 C5H11Cl Pentane, 1-chloro- 1A'Cs
2110 C4H8O2 Butanoic acid 1AC1
2111 C6H5CH2 benzyl radical 2B1Cs
2112 C7H7 cycloheptatrienyl radical 2A2C2v
2113 C7H7+ cycloheptatrienyl cation 1A1'D7h
2114 C6H5CH3 toluene 1A'Cs
2115 C7H8 Norbornadiene 1A1C2v
2116 C7H12 Norbornane 1A1C2v
2117 C7H14 cycloheptane 1AC2
2118 C7H16 2-methylhexane 1AC1
2119 C7H16 3-methylhexane 1AC1
2120 C7H16 heptane 1A1C2v
2121 CH(CN)3 tricyanomethane   
2122 HN=C=C(CN)2 Dicyanoketenimine   
2123 C6H5NH2 aniline 1A'Cs
2124 C6H13N cyclohexanamine 1AC1
2125 C6H15N triethylamine 1AC3
2126 C4H2O3 Maleic Anhydride 1A1C2v
2127 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2128 C5H4O2 furfural 1A'OCCO cis
2129 C5H4O2 furfural 1A'OCCO trans
2130 C6H5OH phenol 1A'Cs
2131 C6H6O 2,5-Cyclohexadienone 1A1C2v
2132 HO2CCHNH2CH2OH Serine 1AC1
2133 C5H8O2 Acetylacetone 1AC2
2134 C7H10 Norbornene   
2135 C6H10O cyclohexanone 1A'Cs
2136 C6H12O Oxepane   
2137 C3H7OC3H7 di-n-propyl ether 1A1C2v
2138 C3H7OC3H7 di-n-propyl ether 1AC2
2139 F2CCCF2 tetrafluoroallene   
2140 CF3COO- trifluoro acetate anion 1A'Cs
2141 CF3COF trifluoroacetyl fluoride 1A'Cs
2142 PF6 Hexafluorophosphate neutral 2B2C2v
2143 PF6- Hexafluorophosphate ion 1A1GOh
2144 SF6 Sulfur Hexafluoride 1A1GOh
2145 SeF6 Selenium hexafluoride 1A1GOh
2146 SF5Cl sulfur chloropentafluoride 1A1C4v
2147 CF3CHF2 pentafluoroethane 1A'Cs
2148 C6H5F Fluorobenzene 1A1C2v
2149 C6H5Cl chlorobenzene 1A1C2v
2150 C6H5Br bromobenzene 1A1C2v
2151 C8H6 Calicene 1A1C2v
2152 C6H5CCH phenylacetylene 1A1C2v
2153 C8H6 benzocyclobutadiene 1A1C2v
2154 C8H6 Pentalene 1AgC2h
2155 C6H5CHCH2 Styrene 1A'Cs
2156 C8H8 cubane 1A1GOh
2157 C8H8 cyclooctatetraene 1A1D2d
2158 C6H5CH2CH3 Ethylbenzene 1A'Cs
2159 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2160 C8H14 Bicyclo[2.2.2]octane 1A1D3
2161 C8H16 cyclooctane 1A1D4d
2162 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2163 C8H18 Octane 1AGC2h
2164 C6H5CN phenyl cyanide 1A1C2v
2165 C6H12N2 Triethylenediamine 1A1'D3h
2166 C6H12N2 Triethylenediamine 1A1D3
2167 S4N4 Tetrasulfur tetranitride   
2168 S8 Octasulfur 1A1D4d
2169 C6H4O2 parabenzoquinone 1AgD2h
2170 C6H5CHO benzaldehyde 1A'Cs
2171 C6H5OCH3 Anisole 1A'Cs
2172 C5H9NO2 Proline 1AC1
2173 C6H12O2 Methyl pivalate 1AC1
2174 C6H12O2 Hexanoic acid 1A1Cs
2175 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2176 C4F4 tetrafluorcyclobutadiene 1AGC2h
2177 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2178 CF3CF2Cl pentafluorochloroethane 1A'Cs
2179 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2180 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2181 C2F6 hexafluoroethane 1A1gD3d
2182 C2Cl6 hexachloroethane 1A1gD3d
2183 C6H4F2 orthodifluorobenzene 1A1C2v
2184 C6H4F2 1,4-difluorobenzene 1AgD2h
2185 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2186 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2187 C6H4Cl2 1,4-dichlorobenzene   
2188 C6H5NO nitrosobenzene 1A'Cs
2189 C9H8 Indene 1A'Cs
2190 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2191 C9H12 n-propyl benzene 1A'Cs
2192 C9H20 Nonane 1A1C2v
2193 C(CN)4 tetracyanomethane 1A1Td
2194 C5H4N4 purine 1ACs
2195 C8H7N Indole 1A'Cs
2196 C3H3N3O3 cyanuric acid 1A1'D3h
2197 C6H5NO2 Nitrobenzene 1A1C2v
2198 C6H5COOH benzoic acid 1A'Cs
2199 CH3COC6H5 acetophenone 1AC1
2200 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2201 C3F6 hexafluoropropene   
2202 C6H3F3 Benzene trifluoride 123 1A1C2v
2203 C8H18O 1-Octanol   
2204 C10H8 Azulene 1A1C2v
2205 C10H8 naphthalene 1AgD2h
2206 C10H10 bullvalene   
2207 C10H16 adamantane 1A1Td
2208 C6N4 Tetracyanoethylene 1AGD2h
2209 C10H22 Decane 1AGC2h
2210 C4F6 perfluorobutadiene 1AgC2h
2211 C4F6 perfluorobutadiene 1AC2
2212 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2213 C3F8 perfluoropropane 1A1C2v
2214 Fe(CO)5 Iron pentacarbonyl 1A1C4v
2215 Fe(CO)5 Iron pentacarbonyl 1A1'D3h
2216 B12H12-- Dodecahydrododecaborate(2-)   
2217 C12H8 biphenylene 1AgD2h
2218 C12H10 biphenyl 1AD2
2219 C12H10 Heptalene 1AC2
2220 C6H12O6 Inositol 1A1GD3d
2221 C6F6 hexafluorobenzene 1A1GD6h
2222 S2F10 disulphur decafluoride   
2223 C13H10 Fluorene   
2224 C14H10 Anthracene 1AgD2h
2225 C14H14 Bibenzyl 1AC2
2226 C12H10N2 azobenzene 1AGC2h
2227 C6H5COC6H5 benzophenone 1AC2
2228 C16H10 Pyrene 1AgD2h
2229 C19H16 Triphenylmethane 1AC3
2230 C24H12 Coronene 1A1GD6h
2231 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 SiC+ silicon monocarbide cation sic+  
18 SiN Silicon nitride sin  
19 TiN Titanium mononitride tin  
20 SbN Antimony nitride sbn  
21 MgO+ magnesium oxide cation mgo+  
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 BrF+ bromine fluoride cation brf+  
30 BrCl+ bromine chloride cation brcl+  
31 FHF Hydrogen difluoride fhf  
32 H2F2 Hydrogen fluoride dimer h2f2  
33 CuCN Copper cyanide cucn  
34 HCNN diazomethyl radical hcnn  
35 NH2BHNH2 diaminoborane nh2bhnh2  
36 NH2CH2NH3+ diaminoethane, protonated pdam  
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 ClOO chloroperoxy radical cloo  
46 CH2CHF+ fluoroethene cation ch2chf+  
47 CH3SiFH2 fluoromethylsilane ch3sifh2  
48 B(CH3)3 trimethylborane bme3  
49 SiH(CH3)3 trimethylsilane trimsi  
50 C3H7N Azetidine azet  
51 Li2O2 dilithium dioxide li2o2  
52 C2H2CO cyclopropenone c2h2co  
53 HCCCHO 2-propynal hcccho  
54 C2H2O2+ Ethanedial cation c2h2o2+  
55 H2CS3 thiocarbonic acid h2cs3  
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 AsBr3 Arsenic tribromide asbr3  
70 CHCl2I dichloroiodomethane chcl2i  
71 CHI3 Iodoform chi3  
72 C2H2Br2 1,1-dibromoethene c2h2br2  
73 CH2FCHO Fluoroacetaldehyde ch2fcho  
74 CH2CFCH3 2-fluoropropene 2fpro  
75 C3H9O+ trimethyl oxonium cation c3h9o+  
76 C5H7 1,3-pentadienyl radical pdyl  
77 CH3CCCH2CH3 2-Pentyne 2pentyne  
78 C2H3N3 1H-1,2,4-Triazole c288880  
79 C4H5N 2H-pyrrole pyrrole2  
80 C4H5N 3H-pyrrole pyrrole3  
81 CH2CHCH2CN Allylcyanide ch2chch2cn  
82 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
83 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
84 CH3C(O)OO acetyl peroxy radical ch3coo2  
85 C4H4O+ Furan cation furan+  
86 C4H8O Furan, tetrahydro- thf  
87 C4H10O+ 1-Butanol cation butanol1+  
88 CCl4+ Carbon tetrachloride cation ccl4+  
89 CBr3I tribromoiododmethane cbr3i  
90 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
91 CHClCCHCl 1,3-dichloroallene chclcchcl  
92 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
93 NH3BCl3 Amminetrichloroboron nh3bcl3  
94 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
95 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
96 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
97 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
98 C4H9F 1-fluorobutane butaf1  
99 CH3CHFCH2CH3 2-fluorobutane butaf2  
100 C6H6 3,4-Dimethylenecyclobutene cb34m  
101 C6H6+ Benzene cation c6h6+  
102 C6H8 1,3-Cyclohexadiene cyhexadiene13  
103 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
104 C6H12 2,3-dimethyl-but-2-ene tmeet  
105 C6H12 3-methylenepentane c760214  
106 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
107 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
108 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
109 C5H5N E-2,4-pentadienenitrile bdcn  
110 Li2CO3 Lithium Carbonate li2co3  
111 C4H4O2 2(5H)-Furanone furanone  
112 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
113 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
114 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
115 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
116 HCONH2CN2H4 formamide aminomethanimine dimer d13  
117 C5H12S 2-Butanethiol, 2-methyl- c1679090  
118 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
119 C2F4+ Tetrafluoroethylene cation c2f4+  
120 C2FCl3 fluorotrichloroethene c2fcl3  
121 SbCl5 Antimony pentachloride sbcl5  
122 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
123 C7H8 cycloheptatriene cht  
124 C7H8 Quadricyclane qucy  
125 C6H7N 2-Methylpyridine mp  
126 N2O5 Dinitrogen pentoxide n2o5  
127 C5H5NO 2(1H)-Pyridinone c72762006  
128 C5H5NO 2(3H)-Pyridinone c9000048  
129 C5H5NO 2(5H)-Pyridinone c9000037  
130 C5H5NO 2-Pyridinol c109104  
131 C5H5NO 3(2H)-Pyridinone c9000004  
132 C5H5NO 3(4H)-Pyridinone c9000026  
133 C5H5NO 3(6H)-Pyridinone c9000015  
134 C5H5NO 3-Pyridinol c109002  
135 C5H5NO 4(1H)-Pryidinone c9000060  
136 C5H5NO 4(3H)-Pryidinone c9000059  
137 C5H5NO 4-Pyridinol c626642  
138 C6H6O 2,4-Cyclohexadienone c24599573  
139 C6H5SH Benzenethiol phsh  
140 C4H8O2S Sulfolane sulfolane  
141 CH(C2H3)3 trivinyl methane tvm  
142 C6H12O hexanal c6h12o  
143 CF3COCl trifluoroacetyl chloride cf3cocl  
144 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
145 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
146 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
147 CCl3CHCl2 pentachloroethane ccl3chcl2  
148 CH3C6H4CH3 meta-xylene mxylene  
149 CH3C6H4CH3 paraxylene pxylene  
150 C4O4-- squarate dianion c4o4--  
151 C4H4N2O2 Uracil uracil  
152 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
153 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
154 IF7 Iodine heptafluoride if7  
155 C6H4F2 metadifluorobenzene mdfb  
156 Fe(C5H5)2 ferrocene fecp2  
157 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
158 C12H8 Acenaphthylene acenaph  
159 C14H10 Phenanthrene phenanthrene  
160 C18H12 Tetracene tetracene