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List of which calculations are completed at B2PLYP=FULLultrafine /6-31G*

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 D2 Deuterium diatomic 1ΣgD∞h
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 HD Deuterium hydride 1ΣgD∞h
8 H3+ hydrogen trimer cation 1A1'D3h
9 He Helium atom 1SKh
10 He+ Helium atom cation 2SKh
11 HeH Helium hydride 2ΣC∞v
12 HeH+ Helium hydride cation 1ΣC∞v
13 He2+ helium diatomic cation 2ΣuD∞h
14 Li- Lithium atom anion 1SKh
15 K Potassium atom 2SKh
16 LiH Lithium Hydride 1ΣC∞v
17 LiH- lithium hydride anion 2ΣC∞v
18 LiH+ lithium hydride cation 2ΣC∞v
19 NaH sodium hydride 1ΣC∞v
20 NaH- sodium hydride anion 2ΣC∞v
21 NaH+ sodium hydride cation 2ΣC∞v
22 KH Potassium hydride 1ΣC∞v
23 CuH Copper monohydride 1ΣC∞v
24 BeH beryllium monohydride 2ΣC∞v
25 BeH- berylium monohydride anion 1ΣC∞v
26 BeH+ beryllium monohydride cation 1ΣC∞v
27 MgH magnesium monohydride 2ΣC∞v
28 MgH- magnesium monohydride anion 1ΣC∞v
29 MgH+ magnesium monohydride cation 1ΣC∞v
30 CaH Calcium monohydride 2ΣC∞v
31 TiH Titanium monohydride 4ΦC∞v
32 ZnH Zinc monohydride 2ΣC∞v
33 ZnH+ Zinc, protonated   
34 BeH2 beryllium dihydride 1ΣgD∞h
35 BeH2+ Beryllium dihydride cation 2ΣC∞v
36 BeH2+ Beryllium dihydride cation 2ΣuD∞h
37 BeH2+ Beryllium dihydride cation   
38 MgH2 magnesium dihydride 1ΣgD∞h
39 CaH2 Calcium Hydride 1ΣgD∞h
40 CaH2 Calcium Hydride 1A1C2v
41 ZnH2 Zinc hydride 1ΣgD∞h
42 Al- Aluminum atom anion 3PKh
43 Al+ Aluminum atom cation 1SKh
44 Ga Gallium atom 2P 
45 Ga- Gallium atom anion 3POh
46 Ga+ Gallium atom cation 1S 
47 BH Boron monohydride 1ΣC∞v
48 BH Boron monohydride 3ΠC∞v
49 BH- boron monohydride anion 2ΠC∞v
50 BH- boron monohydride anion 4ΣC∞v
51 BH+ boron monohydride cation 2ΣC∞v
52 AlH aluminum monohydride 1ΣC∞v
53 AlH- aluminum monohydride anion 2ΠC∞v
54 AlH+ aluminum monohydride cation 2ΣC∞v
55 ScH Scandium monohydride 1ΣC∞v
56 ScH+ Scandium monohydride cation 2ΣC∞v
57 GaH Gallium monohydride 1ΣC∞v
58 GaH+ Gallium monohydride cation 2ΣC∞v
59 BH2 boron dihydride 2A1C2v
60 BH2- boron dihydride anion 3B1C2v
61 BH2- boron dihydride anion 1A1C2v
62 BH2+ Boron dihydride cation 1ΣgD∞h
63 AlH2 aluminum dihydride 2A1C2v
64 AlH2- aluminum dihydride anion 1A1C2v
65 AlH2+ aluminum dihydride cation 1ΣgD∞h
66 BH3 boron trihydride 1A1'D3h
67 BH3- boron trihydride anion 2A2"D3h
68 BH3+ boron trihydride cation 2E'D3h
69 BH3+ boron trihydride cation 2B2C2v
70 BH3+ boron trihydride cation  C2v
71 AlH3 aluminum trihydride 1A1'D3h
72 AlH3- aluminum trihydride anion 2A2"D3h
73 AlH3- aluminum trihydride anion  C3v
74 AlH3+ aluminum trihydride cation 2ED3h
75 ScH3 Scandium trihydride 1A1'D3h
76 ScH3 Scandium trihydride 1A1C3v
77 GaH3 Gallium trihydride 1A1'D3h
78 BH4 borohydride 2B2C2v
79 BH4- borohydride anion 1A1Td
80 AlH4- Aluminum tetrahydride anion 1A1Td
81 C Carbon atom 3P0Kh
82 Si- Silicon atom anion 4SKh
83 Ge Germanium atom 3PKh
84 Ge- Germanium anion 4SKh
85 Ge+ Germanium cation 2PKh
86 CH Methylidyne 2Π1/2C∞v
87 CH Methylidyne 4Σ-C∞v
88 CH- methylidyne anion 3ΣC∞v
89 CH+ Methylidyne cation 1ΣC∞v
90 SiH Silylidyne 2ΠC∞v
91 SiH- silicon monohydride anion 3ΣC∞v
92 SiH+ silicon monohydride cation 1ΣC∞v
93 GeH germylidene 2ΠC∞v
94 GeH+ Germaniun monohyrdide cation 1ΣC∞v
95 CH2 Methylene 3B1C2v
96 CH2 Methylene 3ΣGD∞h
97 CH2 Methylene 1A1C2v
98 CH2- methylene anion 2B1C2v
99 CH2+ methylene cation 2A1C2v
100 CH2+ methylene cation 2ΠD∞h
101 SiH2 silicon dihydride 1A1C2v
102 SiH2 silicon dihydride 3B1C2v
103 SiH2- silicon dihydride anion 2B1C2v
104 SiH2+ silicon dihydride cation 2A1C2v
105 GeH2 germylene 1A1C2v
106 GeH2- germylene anion 2B1C2v
107 CH3 Methyl radical 2A1D3h
108 CH3- methyl anion 1A1C3v
109 CH3+ methyl cation 1A1'D3h
110 SiH3 Silyl radical 2A1C3v
111 SiH3- Silyl anion 1A1C3v
112 SiH3+ Silyl cation 1A1'D3h
113 GeH3 Germyl radical 2A1C3v
114 GeH3+ germyl cation 1A1'D3h
115 CD4 methane-d4 1A1Td
116 CH2D2 methane-d2 1A1C2v
117 CH3D methane-d 1A1C3v
118 CH4 Methane 1A1Td
119 CH4- Methane anion 2A1Td
120 CH4- Methane anion 2A1C3v
121 CH4+ Methane cation 2B1C2v
122 CHD3 methane-d3 1A1C3v
123 SiH2D2 silane-d2   
124 SiH4 Silane 1A1Td
125 SiH4+ Silane cation 2B1C2v
126 GeH4 Germane 1A1Td
127 SiH5+ Silane, protonated   
128 N Nitrogen atom 4SKh
129 V+ Vanadium atom cation 5DKh
130 As Arsenic atomic 4SKh
131 As- Arsenic anion 3PKh
132 As+ Arsenic cation 3PKh
133 NH Imidogen 3Σ-C∞v
134 NH Imidogen 1Δ+C∞v
135 NH- Imidogen anion 2ΠC∞v
136 NH+ imidogen cation 2ΠC∞v
137 PH phosphorus monohydride 3Σ-C∞v
138 PH phosphorus monohydride 1ΔC∞v
139 PH- phosphorus monohydride anion 2ΠC∞v
140 PH+ phosphorus monohydride cation 2ΠC∞v
141 AsH Arsenic monohydride 3ΣC∞v
142 AsH Arsenic monohydride 1ΣC∞v
143 AsH+ Arsenic monohydride cation 2ΠC∞v
144 ND2 Amidogen-d2 2B1C2v
145 NH2 Amino radical 2B1C2v
146 NH2- amino anion 1A1C2v
147 NH2+ Amino cation 3B1C2v
148 NH2+ Amino cation 1A1C2v
149 PH2 Phosphino radical 2B1C2v
150 PH2- Phosphino anion 1A1C2v
151 PH2+ Phosphino cation 1A1C2v
152 AsH2 Arsenic dihydride 2A1C2v
153 AsH2+ Arsenic dihydride cation 1A1C2v
154 ND3 Ammonia-d3 1A1C3v
155 NH3 Ammonia 1A1C3v
156 NH3- Ammonia anion 2A1C3v
157 NH3+ ammonia cation 2A2"D3h
158 PH3 Phosphine 1A1C3v
159 PH3+ Phosphine cation 2A1C3v
160 AsH3 Arsine 1A1C3v
161 AsH3+ Arsine cation 2A1C3v
162 AsH4+ Arsonium   
163 NH4 Ammonium radical   
164 NH4+ ammonium cation 1A1Td
165 PH4 Phosphoranyl radical   
166 PH4+ phosphonium cation   
167 O Oxygen atom 3SKh
168 S Sulfur atom 3PKh
169 S Sulfur atom   
170 S- Sulfur atom anion 2PKh
171 S+ Sulfur atom cation 4SKh
172 Se Selenium atom 3PKh
173 Se- Selenium atom anion 2PKh
174 Se+ Selenium atom cation 4SKh
175 DO Hydroxyl-d 2ΠC∞v
176 OH Hydroxyl radical 2ΠC∞v
177 OH- hydroxide anion 1ΣC∞v
178 OH+ hydoxyl cation 3ΣC∞v
179 OH+ hydoxyl cation 3ΠC∞v
180 OH+ hydoxyl cation 1ΣC∞v
181 DS Mercapto-d 2ΠC∞v
182 HS Mercapto radical 2ΠC∞v
183 HS- mercapto anion 1ΣC∞v
184 HS+ sulfur monohydride cation 3ΣC∞v
185 HS+ sulfur monohydride cation 1ΠC∞v
186 CrH Chromium hydride 6ΣC∞v
187 CrH+ Chromium hydride cation 5ΣC∞v
188 HSe Selenium monohydride 2ΠC∞v
189 HSe- selenium monohydride anion 1ΣC∞v
190 HSe+ selenium monohydride cation 3ΣC∞v
191 HSe+ selenium monohydride cation 1ΣC∞v
192 D2O Deuterium oxide 1A1C2v
193 H2O Water 1A1C2v
194 H2O- water anion 2A1C2v
195 H2O- water anion 2A'Cs
196 H2O+ water cation 2B1C2v
197 HDO Water-d1 1A1C2v
198 D2S Hydrogen sulfide-d2 1A1C2v
199 H2S Hydrogen sulfide 1A1C2v
200 H2S- Hydrogen sulfide anion 2B2C2v
201 H2S- Hydrogen sulfide anion 2A'Cs
202 H2S+ Hydrogen sulfide cation 2B1C2v
203 H2Se Hydrogen selenide 1A1C2v
204 H2Se+ Hydrogen selenide cation 2B1C2v
205 H3O+ hydronium cation 1A1C3v
206 H3S+ Sulfonium cation 1A1C3v
207 H3Se+ Hydrogen Selenide, protonated 1A1C3v
208 F Fluorine atom 2PKh
209 F- Fluorine atom anion 1SKh
210 F+ Fluorine atom cation 3SKh
211 F+ Fluorine atom cation 1DKh
212 Cl Chlorine atom 2PKh
213 Cl- Chlorine atom anion 1SKh
214 Cl+ Chlorine atom cation 3PKh
215 Cl+ Chlorine atom cation 1DKh
216 Br Bromine atom 2PKh
217 Br- Bromine atom anion 1SKh
218 Br+ Bromine atom cation 3PKh
219 DF Hydrofluoric acid-d 1ΣC∞v
220 HF Hydrogen fluoride 1ΣC∞v
221 HF- hydrogen fluoride anion 2ΣC∞v
222 HF+ hydrogen fluoride cation 2ΠC∞v
223 DCl Hydrochloric acid-d 1ΣC∞v
224 HCl Hydrogen chloride 1ΣC∞v
225 HCl- hydrogen chloride anion 2ΣC∞v
226 HCl+ hydrogen chloride cation 2ΠC∞v
227 HBr hydrogen bromide 1ΣC∞v
228 HBr- hydrogen bromide anion 2ΣC∞v
229 HBr+ hydrogen bromide cation 2ΠC∞v
230 H2F+ dihydrogen fluoride cation 1A1C2v
231 H2Cl+ dihydrogen monochloride cation 1A1C2v
232 H2Br+ protonated hydrogen bromide 2A1C2v
233 Ne Neon atom 1SKh
234 Ne Neon atom   
235 Kr Krypton atom 1SKh
236 Kr+ Krypton cation 2PKh
237 HeLi+ Helium Lithium cation   
238 NeH neon hydrogen 2ΣC∞v
239 NeH+ neon hydrogen cation 1ΣC∞v
240 ArH+ Argon hydride cation 1ΣC∞v
241 KrH+ Protonated Krypton 1ΣC∞v
242 H2Ar H2 Ar dimer 1ΣC∞v
243 Ni Nickel atom 3FKh
244 Li2 Lithium diatomic 1ΣgD∞v
245 Li2 Lithium diatomic 3ΣuD∞v
246 Li2- lithium diatomic anion 2ΣuD∞h
247 Li2+ lithium diatomic cation 2ΣgD∞h
248 NaLi lithium sodium 1ΣC∞v
249 NaLi- lithium sodium anion 2ΣC∞v
250 NaLi+ lithium sodium cation 2ΣC∞v
251 LiK Lithium Potassium 1ΣC∞v
252 Na2 Sodium diatomic 1ΣgD∞h
253 Na2- sodium diatomic anion 2ΣuD∞h
254 Na2+ sodium diatomic cation 2ΣgD∞h
255 NaK+ Sodium Potassium diatomic cation 1
256 Cu2 Copper diatomic 1ΣgD∞h
257 LiBe Lithium Beryllium 2ΣC∞v
258 LiMg Lithium magnesium 2ΣC∞v
259 NaBe Sodium Beryllium 2ΣC∞v
260 NaMg Sodium Magnesium 2ΣC∞v
261 Be2 Beryllium diatomic 1ΣgD∞h
262 Be2 Beryllium diatomic 3ΠgD∞h
263 Be2- Beryllium diatomic anion 2ΠuD∞h
264 Be2+ Beryllium diatomic cation 2ΣuD∞h
265 BeMg Beryllium Magnesium 1ΣC∞v
266 Mg2 Magnesium diatomic 1ΣgD∞h
267 Mg2- magnesium diatomic anion 2ΠUD∞h
268 Mg2+ magnesium diatomic cation 2ΣuD∞h
269 Ca2 Calcium diatomic 1ΣGD∞h
270 LiB Lithium boride 3ΠC∞v
271 LiAl Lithium Aluminum   
272 NaAl Sodium aluminum 1ΣC∞v
273 BeB Beryllium monoboride 2ΠC∞v
274 B2 Boron diatomic 3ΣgD∞h
275 B2 Boron diatomic 1ΣgD∞h
276 B2 Boron diatomic 5ΣuD∞h
277 B2- Boron diatomic anion 4ΣgD∞h
278 B2+ Boron diatomic cation 2ΠD∞h
279 BAl Boron Aluminum 3ΣC∞v
280 Al2 Aluminum diatomic 3ΣgD∞h
281 Al2 Aluminum diatomic 1ΣgD∞h
282 Al2 Aluminum diatomic 5ΣuD∞h
283 Al2- aluminum diatomic anion 4ΣgD∞h
284 Al2+ aluminum diatomic cation 2ΣgD∞h
285 BGa Boron Gallium 3ΣC∞v
286 AlGa Aluminum Gallium 3ΣC∞v
287 AlGa Aluminum Gallium 1ΣC∞v
288 Ga2 Gallium diatomic 3Piu 
289 HBBH Diborane(2) 3ΣGD∞h
290 LiBH4 Lithium borohydride 1A1C3v
291 B2H4 Diborane(4) D2d 1A1D2d
292 HBHHBH Diborane(4) C2V 1A1C2v
293 B2H6 Diborane 1AgD2h
294 B2H6+ Diborane cation   
295 Al2H6 dialane 1AGD2h
296 Ga2H6 digallane 1AGD2h
297 LiC Lithium Carbide 4ΣC∞v
298 BeC Beryllium Carbide 3Σ-C∞v
299 BeC Beryllium Carbide   
300 CaC Calcium monocarbide   
301 BC boron monocarbide 4Σ-C∞v
302 BC boron monocarbide 2ΠC∞v
303 BC- boron monocarbide anion 3ΠuC∞v
304 BC- boron monocarbide anion 1Σg+C∞v
305 BC+ boron monocarbide cation 3ΣC∞v
306 BC+ boron monocarbide cation 1ΣC∞v
307 AlC Aluminum carbide 4ΣC∞v
308 BSi Boron silicide 4ΣC∞v
309 BSi Boron silicide 2ΣC∞v
310 C2 Carbon diatomic 1Σg+D∞h
311 C2 Carbon diatomic 3ΠuD∞h
312 C2- carbon diatomic anion 2ΣgD∞h
313 C2+ carbon diatomic cation 4ΣgD∞h
314 C2+ carbon diatomic cation 2ΠD∞h
315 SiC silicon monocarbide 3ΣC∞v
316 SiC silicon monocarbide 1ΣC∞v
317 SiC- silicon monocarbide anion 2ΣgC∞v
318 SiC+ silicon monocarbide cation 2ΠC∞v
319 Si2 Silicon diatomic 3ΣgD∞h
320 Si2 Silicon diatomic 1ΣgD∞h
321 Si2- silcon diatomic anion 2ΣgD∞h
322 Si2+ silcon diatomic cation 2ΠD∞h
323 GeC Germanium monocarbide 1ΣC∞v
324 GeC Germanium monocarbide   
325 SiGe Silicon Germanium   
326 SiGe Silicon Germanium   
327 Ge2 Germanium diatomic 3ΣgD∞h
328 Ge2 Germanium diatomic 1ΣGD∞h
329 C2H Ethynyl radical 2ΣC∞v
330 C2H Ethynyl radical   
331 C2H- Ethynyl anion 1ΣC∞v
332 C2H+ Ethynyl cation 3ΠC∞v
333 C2H+ Ethynyl cation 1A'Cs
334 C2H+ Ethynyl cation 1ΣC∞v
335 ZnCH2 Zinc methylene 3B1C2v
336 ZnCH2 Zinc methylene 1A1C2v
337 ZnCH2 Zinc methylene 1A'Cs
338 C2H2 Acetylene 1ΣgD∞h
339 C2H2+ acetylene cation 2ΠuD∞h
340 C2H2+ acetylene cation   
341 CCH2 vinylidene 1A1C2v
342 CCH2 vinylidene 3B2C2v
343 H2CC- vinylidene anion   
344 HCCH- acetylene anion   
345 HCCH- acetylene anion   
346 Si2H2 disilyne   
347 Si2H2 disilyne   
348 Si2H2 disilyne   
349 CH3Li methyl lithium 1A1C3v
350 CuCH3 monomethyl copper 1A1C3v
351 ZnCH3 Zinc monomethyl 2A1C3v
352 CH2BH methyleneborane 1A1C2v
353 C2H3 vinyl 2A'Cs
354 C2H3- vinyl anion 1A'Cs
355 C2H3+ vinyl cation 1A1C2V bridging H
356 C2H3+ vinyl cation 1A1C2V HCCH2
357 C2H4 Ethylene 1AgD2h
358 C2H4 Ethylene   
359 C2H4- Ethylene anion 2B2gD2h
360 C2H4+ Ethylene cation 2B3uD2h
361 C2H4+ Ethylene cation 2B3D2
362 CH3CH methylmethylene 3A"Cs
363 CH2SiH2 silaethylene 1A1C2v
364 Si2H4 Disilene   
365 Si2H4 Disilene   
366 Si2H4 Disilene   
367 CH3BH2 methylborane 1A'Cs
368 C2H5 Ethyl radical 2A'Cs
369 C2H5- Ethyl anion 1A'Cs
370 C2H5+ Ethyl cation 1A1C2v
371 C2H6 Ethane 1A1gD3d
372 C2H6 Ethane 1A1'D3h
373 C2H6+ ethane cation 2BgC2h
374 C2H6+ ethane cation 2A1gD3d
375 CH3SiH3 methyl silane 1A1C3
376 Si2H6 disilane 1EuD3d
377 GeH3CH3 methyl germane 1A1C3v
378 C2H7+ Ethane, protonated 1AC2
379 LiN Lithium Nitride 3ΣC∞v
380 LiN Lithium Nitride 1ΣC∞v
381 LiN+ Lithium Nitride cation 4ΣC∞v
382 LiN+ Lithium Nitride cation 2ΠC∞v
383 LiP Lithium monophosphide   
384 LiP Lithium monophosphide   
385 BeN Beryllium mononitride 4ΣC∞v
386 BeN Beryllium mononitride 2ΠC∞v
387 BeN- Beryllium mononitride anion 1ΣC∞v
388 BeN+ Beryllium mononitride cation 3ΣC∞v
389 BeN+ Beryllium mononitride cation 1ΣC∞v
390 MgN Magnesium Nitride   
391 MgN Magnesium Nitride   
392 BN- boron nitride anion 2ΣC∞v
393 AlN- aluminum mononitride anion 2ΣC∞v
394 AlN+ aluminum mononitride cation 2ΠC∞v
395 BP Boron monophosphide 3ΠC∞v
396 BP Boron monophosphide 1ΣC∞v
397 AlP Aluminum monophosphide 3ΠC∞v
398 GaN Gallium mononitride 3ΠC∞v
399 GaN Gallium mononitride 1ΣC∞v
400 GaP Gallium monophosphide 3ΣC∞v
401 GaP Gallium monophosphide 1ΣC∞v
402 GaAs Gallium arsenide 3Π 
403 GaAs Gallium arsenide 1Σ 
404 BN boron nitride 3ΠC∞v
405 BN boron nitride 1ΣC∞v
406 BN+ boron nitride cation 2ΠC∞v
407 AlN Aluminum nitride 3ΠiC∞v
408 AlN Aluminum nitride 1ΣC∞v
409 CN Cyano radical 2ΣC∞v
410 CN- cyanide anion 1ΣC∞v
411 CN+ Cyano cation 1ΣC∞v
412 CP Carbon monophosphide 2ΣC∞v
413 CP- carbon monophosphide anion 1ΣC∞v
414 CP+ carbon monophosphide cation 3ΣC∞v
415 CP+ carbon monophosphide cation 1ΣC∞v
416 SiN Silicon nitride 2ΣC∞v
417 SiN- silicon mononitride anion 1ΣC∞v
418 SiN+ silicon mononitride cation 3ΠC∞v
419 SiP Silicon monophosphide 2ΠC∞v
420 SiP- Silicon monophosphide anion 1ΣC∞v
421 SiP+ Silicon monophosphide cation 3ΣC∞v
422 SiP+ Silicon monophosphide cation 1ΣC∞v
423 TiN Titanium mononitride 2ΣC∞v
424 N2 Nitrogen diatomic 1ΣgD∞h
425 N2 Nitrogen diatomic   
426 N2- nitrogen diatomic anion 2ΠgD∞h
427 N2+ diatomic nitrogen cation 2ΣgD∞h
428 PN Phosphorus mononitride 1ΣC∞v
429 PN- phosphorus nitride anion 2ΠC∞v
430 PN+ phosphorus nitride cation 2ΠC∞v
431 P2 Phosphorus diatomic 1ΣgD∞h
432 P2- phosphorus diatomic anion 2ΠgD∞h
433 P2+ phosphorus diatomic cation 2ΠUD∞h
434 AsN Arsenic mononitride 1ΣC∞v
435 AsP Arsenic monophosphide 1ΣC∞v
436 As2 Arsenic diatomic 1ΣgD∞h
437 HNB hydrogen nitrogen boron 2ΣC∞v
438 HNC hydrogen isocyanide 1ΣC∞v
439 HCN Hydrogen cyanide 1ΣC∞v
440 HCN- Hydrogen cyanide anion 2A'Cs
441 HCN+ hydrogen cyanide cation 2ΠC∞v
442 HNC+ hydrogen isocyanide cation   
443 HCP Phosphaethyne 1ΣC∞v
444 HCP+ Phosphaethyne cation   
445 NNH Dinitrogen monohydride 2A'Cs
446 NNH+ Dinitrogen monohydride cation 1ΣC∞v
447 HPO Hydrogen phosphorus oxide 1A'Cs
448 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
449 LiNH2 lithium amide   
450 HBNH Boranimine 1ΣC∞v
451 CNH2 Aminomethylidyne radical 2B2C2v
452 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
453 H2CN Dihydrogen cyanide radical 2B2C2v
454 H2CN+ hydrocyanonium cation 1A1C2v
455 HCNH methyleneazane 2A'CS cis
456 HCNH methyleneazane 2A'CS trans
457 HCNH+ N-protonated HCN 1ΣC∞v
458 H2NN Isodiazene   
459 N2H2 (E)-diazene 1AgC2h
460 N2H2 (Z)-Diazene 1A1C2v
461 N2H2+ trans-diazene cation 2AGC2h
462 N2H2+ trans-diazene cation   
463 CH2NH Methanimine 1A'Cs
464 CH2NH+ Methanimine cation   
465 CHNH2 aminomethylene   
466 CHNH2+ Aminocarbene cation   
467 CH2PH Phosphaethene 1A'Cs
468 BH2NH2 Boranamine   
469 CH2NH2+ methyleneamine cation 1A1C2v
470 N2H4 Hydrazine 1AC2
471 N2H4+ hydrazine cation 2AGC2h
472 P2H4 Diphosphine 1AC2
473 CH3NH2 methyl amine 1A'Cs
474 CH3NH2+ methyl amine cation 2A'Cs
475 CH3PH2 Methyl phosphine 1A'Cs
476 SiH3NH2 Silane, amino   
477 N2H5+ protonated hydrazine 1A'Cs
478 BH3PH3 borane phosphine   
479 BH3NH3 borane ammonia 1A1C3v
480 CH3NH3 methyl ammonium radical 2A1C3v
481 CH3NH3+ protonated methylamine 1A1C3v
482 CH3PH3+ methyl phosphine, protonated 1A1C3v
483 N2H7+ ammonia ammonium dimer   
484 LiO lithium oxide 2ΣC∞v
485 LiO- lithium oxide anion 1ΣC∞v
486 LiO- lithium oxide anion 3ΣC∞v
487 LiO+ lithium oxide cation 3ΣC∞v
488 LiO+ lithium oxide cation 1ΣC∞v
489 LiS Lithium monosulfide 2ΠC∞v
490 LiS+ Lithium sulfide cation 3ΣC∞v
491 NaO sodium monoxide 2ΣC∞v
492 NaO- sodium oxide anion 1ΣC∞v
493 NaO+ sodium oxide cation 3ΣC∞v
494 NaS Sodium sulfide 2ΠC∞v
495 CuO Copper Monoxide 2ΠC∞v
496 LiSe Lithium monoselenide   
497 BeO beryllium oxide 1ΣC∞v
498 BeO- Beryllium monoxide anion 2ΣC∞v
499 BeO+ Beryllium monoxide cation 2ΠC∞v
500 BeS beryllium sulfide 1ΣC∞v
501 MgO magnesium oxide 1Σ+C∞v
502 MgO- magnesium oxide anion 2ΣC∞v
503 MgO+ magnesium oxide cation 2ΠC∞v
504 CaO Calcium monoxide 1ΣC∞v
505 MgS magnesium sulfide 1ΣC∞v
506 MgS- magnesium sulfide anion 2ΣC∞v
507 MgS+ magnesium sulfide cation 2ΠC∞v
508 CaS Calcium sulfide 1ΣC∞v
509 ZnO zinc monoxide 1ΣC∞v
510 ZnS Zinc sulfide 1Σ+C∞v
511 ZnS Zinc sulfide 3ΠC∞v
512 BeS- Beryllium monosulfide anion 2ΣC∞v
513 BeS+ Beryllium monosulfide cation 2ΠC∞v
514 BO boron monoxide 2ΣC∞v
515 BO- boron monoxide anion 1ΣC∞v
516 AlO Aluminum monoxide 2ΣC∞v
517 AlO- Aluminum monoxide anion 1ΣC∞v
518 AlO+ aluminum monoxide cation 1ΣC∞v
519 BS boron sulfide 2ΣC∞v
520 BS- boron monosulfide anion 1ΣC∞v
521 BS+ boron monosulfide cation 1ΣC∞v
522 AlS Aluminum sulfide 2ΣC∞v
523 AlS- aluminum monosulfide anion 1ΣC∞v
524 AlS+ aluminum monosulfide cation 1ΣC∞v
525 ScO Scandium monoxide 2ΣC∞v
526 GaO Gallium monoxide 2ΣC∞v
527 GaS Gallium monosulfide   
528 BO+ boron monoxide cation 1ΣC∞v
529 CO Carbon monoxide 1ΣC∞v
530 CO Carbon monoxide 3ΠC∞v
531 CO- carbon monoxide anion 2ΠC∞v
532 CO+ carbon monoxide cation 2ΣC∞v
533 CS carbon monosulfide 1ΣC∞v
534 CS- carbon monosulfide anion 2ΠC∞v
535 CS+ carbon monosulfide cation 2ΣC∞v
536 SiO Silicon monoxide 1ΣC∞v
537 SiO- silicon monoxide anion 2ΠC∞v
538 SiO+ silicon monoxide cation 2ΣC∞v
539 SiS silicon monosulfide 1ΣC∞v
540 SiS- silicon monosulfide anion 2ΠC∞v
541 SiS+ silicon monosulfide cation 2ΣC∞v
542 TiO Titanium monoxide 3ΔC∞v
543 CSe Carbon monoselenide 1ΣC∞v
544 CSe- Carbon monoselenide anion 2ΠC∞v
545 CSe+ Carbon monoselenide cation 2ΣC∞v
546 GeO Germanium monoxide 1ΣC∞v
547 GeO+ Germanium monoxide cation 2ΣC∞v
548 GeS Germanium monosulfide 1ΣC∞v
549 SiSe Silicon Monoselenide   
550 SiSe+ Silicon Monoselenide cation   
551 GeSe Germanium monoselenide   
552 NO Nitric oxide 2ΠC∞v
553 NO- nitric oxide anion 3ΣC∞v
554 NO- nitric oxide anion 1ΔC∞v
555 NO+ nitric oxide cation 1ΣC∞v
556 NS Mononitrogen monosulfide 2ΠC∞v
557 NS- nitrogen sulfide anion 3ΣC∞v
558 NS- nitrogen sulfide anion 1ΣC∞v
559 NS+ nitrogen sulfide cation 1ΣC∞v
560 PO Phosphorus monoxide 2ΠC∞v
561 PO- phosphorus monoxide anion 3ΣC∞v
562 PO+ phosphorus monoxide cation 1ΣC∞v
563 PS phosphorus sulfide 2ΣC∞v
564 PS- phosphorus monosulfide anion 3ΣC∞v
565 PS- phosphorus monosulfide anion 1ΣC∞v
566 PS+ phosphorus monosulfide cation 1ΣC∞v
567 VO Vanadium monoxide 4Σ- 
568 AsO Arsenic monoxide 2ΠC∞v
569 NSe Nitrogen monoselenide 2ΠC∞v
570 AsS Arsenic monosulfide 2ΠC∞v
571 PSe Phosphorus monoselenide 2ΠC∞v
572 AsSe Arsenic monoselenide 2ΠC∞v
573 O2 Oxygen diatomic 3ΣgD∞h
574 O2 Oxygen diatomic 1ΔgD∞h
575 O2- oxygen diatomic anion 2ΠD∞h
576 O2-- dioxygen dianion   
577 O2+ diatomic oxygen cation 2ΠgD∞h
578 SO Sulfur monoxide 3ΣC∞v
579 SO Sulfur monoxide 1ΣC∞v
580 SO- sulfur monoxide anion 2ΠC∞v
581 SO+ sulfur monoxide cation 2ΠC∞v
582 S2 Sulfur diatomic 3ΣgD∞h
583 S2 Sulfur diatomic 1ΣD∞h
584 S2- sulfur diatomic anion 2ΠD∞h
585 S2+ sulfur diatomic cation 2ΠD∞h
586 SeO Selenium monoxide 3ΣC∞v
587 SeO Selenium monoxide 1?C∞v
588 SeO- selenium monoxide anion 2ΠC∞v
589 SeO+ selenium monoxide cation 2ΠC∞v
590 SeS Selenium monosulfide 3ΣC∞v
591 SeS- selenium monosulfide anion 2ΠC∞v
592 SeS+ selenium monosulfide cation 2ΠC∞v
593 Se2 Selenium diatomic 3ΣgD∞h
594 Se2 Selenium diatomic 1Σg+D∞h
595 Se2- selenium diatomic anion 2ΠD∞h
596 Se2+ selenium diatomic cation 2ΠgD∞h
597 LiOH lithium hydroxide 1ΣC∞v
598 NaOH sodium hydroxide 1ΣC∞v
599 KOH Potassium hydroxide 1ΣC∞v
600 BeOH beryllium monohydroxide 2A'Cs
601 BeOH beryllium monohydroxide 2ΣC∞v
602 MgOH magnesium hydroxide 2A'Cs
603 CaOH Calcium monohydroxide 2Σ+C∞v
604 HBO Boron hydride oxide 1ΣC∞v
605 HBS hydrogen boron sulfide 1ΣC∞v
606 COH Hydroxymethylidyne   
607 COH+ Carbon Monoxide, protonated 1ΣC∞v
608 HCO Formyl radical 2A'Cs
609 HCO- formyl anion 1A'Cs
610 HCO+ Formyl cation 1ΣC∞v
611 HCS Thioformyl radical 2A'Cs
612 HCS Thioformyl radical 2ΠC∞v
613 HCS- Thioformyl anion 1A'Cs
614 HCS- Thioformyl anion 3A"Cs
615 HCS+ Thioformyl cation 1ΣC∞v
616 HNO Nitrosyl hydride 1A'Cs
617 HNO- Nitrosyl hydride anion 2A"Cs
618 HNO+ Nitrosyl hydride cation 2A'Cs
619 NOH Hydroxyimidogen 3A"Cs
620 NOH+ O-protonated nitric oxide 2A'Cs
621 HNS Sulfur imide 1A'Cs
622 HNS- Sulfur imide anion 2ACs
623 HO2 Hydroperoxy radical 2A"Cs
624 HO2 Hydroperoxy radical 2ΠC∞v
625 HO2- Hydroperoxy anion 1A'Cs
626 HO2+ Hydroperoxy cation 3A"Cs
627 HO2+ Hydroperoxy cation 3ΣC∞v
628 HO2+ Hydroperoxy cation 1A'Cs
629 HSO+ Sulfur Monoxide, S-protonated   
630 SOH Sulfur Hydroxide   
631 SOH+ Sulfur Monoxide, protonated   
632 HS2 Thiosulfeno radical 2A"Cs
633 H2CO Formaldehyde 1A1C2v
634 H2CO- formaldehyde anion 2A'Cs
635 H2CO- formaldehyde anion   
636 H2CO+ formaldehyde cation 2B2C2v
637 HOCH hydroxycarbene 1A'CS trans
638 HOCH hydroxycarbene 1A'CS cis
639 H2CS Thioformaldehyde 1A1C2v
640 H2CS- thioformaldehyde anion   
641 H2CS- thioformaldehyde anion   
642 H2CS+ thioformaldehyde cation 2B2C2v
643 H2CSe Selenoformaldehyde   
644 H2NO nitroxide 2B1C2v
645 H2NO nitroxide 2A'Cs
646 H2O2 Hydrogen peroxide 1AC2
647 H2O2 Hydrogen peroxide 1AgC2h
648 H2O2+ Hydrogen peroxide cation 2BgC2h
649 H2O2+ Hydrogen peroxide cation 2A1C2v
650 H2OO water oxide   
651 HOSH hydrogen thioperoxide   
652 H2S2 Disulfane 1AC2
653 H2S2+ hydrogen disulfide cation 2BgC2h
654 H2Se2 hydrogen diselenide   
655 CH2OH Hydroxymethyl radical 2AC1
656 CH2OH+ hydroxymethyl cation 1A'Cs
657 CH3O Methoxy radical 2A'C1
658 CH3O- methoxy anion 1A1C3v
659 CH3O+ Methoxy cation 3A1C3v
660 CH3S thiomethoxy 2A'C3v
661 H2CSH+ Thioformaldehyde, protonated 1A'Cs
662 NH2OH hydroxylamine 1A'Cs
663 NH2OH+ Hydroxylamine cation   
664 NH3O Ammonia Oxide 1A1C3v
665 H2POH Phosphinous acid 1A1'CS trans
666 H2POH Phosphinous acid 1A1'CS cis
667 H3PO Phosphine oxide 1A1C3v
668 NH2SH Thiohydroxylamine   
669 NH2SH Thiohydroxylamine   
670 NH3S sulfidoazane   
671 H3O2+ hydrogen peroxide, protonated 1A'Cs
672 CH3OH Methyl alcohol 1A'Cs
673 CH3OH- Methyl alcohol anion 2A'Cs
674 CH3OH- Methyl alcohol anion 2A'CS eclipsed
675 CH3OH+ Methyl alcohol cation 2A"Cs
676 CH3SH Methanethiol 1A'Cs
677 CH3SH+ Methanethiol cation 2A"Cs
678 SiH3OH silanol   
679 CH3SeH Methane selenol 1A'Cs
680 NH2OH2+ protonated hydroxylamine   
681 NH3OH+ N-protonated hydroxylamine   
682 H2OH2O water dimer 1A'Cs
683 CH3OH2+ Methanol, protonated 1A'Cs
684 CH3SH2+ protonated methylsulfide 1A'Cs
685 H2ONH3 Water Ammonia Dimer 1A'C1
686 H5O2+ Dihydroxonium ion 1AC2
687 LiF lithium fluoride 1ΣC∞v
688 LiCl lithium chloride 1ΣC∞v
689 LiCl- lithium chloride anion 2ΣC∞v
690 LiCl+ lithium chloride cation 2ΠC∞v
691 NaF sodium fluoride 1ΣC∞v
692 NaF- sodium fluoride anion 2ΣC∞v
693 NaF+ sodium fluoride cation 2ΣC∞v
694 NaCl Sodium Chloride 1ΣC∞v
695 NaCl- sodium chloride anion 2ΣC∞v
696 NaCl+ sodium chloride cation 2ΠC∞v
697 CuF Copper monofluoride 1ΣC∞v
698 LiBr Lithium Bromide 1ΣC∞v
699 LiBr- lithium bromide anion 2ΣC∞v
700 LiBr+ lithium bromide cation 2ΠC∞v
701 CuCl Copper monochloride 1ΣC∞v
702 NaBr Sodium Bromide 1ΣC∞v
703 NaBr- sodium bromide anion 2ΣC∞v
704 NaBr+ sodium bromide cation 2ΠC∞v
705 KBr Potassium Bromide 1ΣC∞v
706 LiF- lithium fluoride anion 2ΣC∞v
707 LiF+ lithium fluoride cation 2ΠC∞v
708 BeF Beryllium monofluoride 2ΣC∞v
709 BeF- Beryllium monofluoride anion 1ΣC∞v
710 BeF+ Beryllium monofluoride cation 1ΣC∞v
711 BeCl beryllium monochloride 2ΣC∞v
712 MgF Magnesium monofluoride 2ΣC∞v
713 MgF- magnesium fluoride anion 1ΣC∞v
714 MgF+ magnesium fluoride cation 1ΣC∞v
715 CaF Calcium monofluoride 2ΣC∞v
716 MgCl magnesium monochloride 2ΣC∞v
717 MgCl- magnesium monochloride anion 1ΣC∞v
718 MgCl+ magnesium monochloride cation 1ΣC∞v
719 CaCl calcium monochloride 2ΣC∞v
720 TiCl Titanium Monochloride 4ΣC∞v
721 ZnF Zinc monofluoride 2ΣC∞v
722 ZnF- Zinc monofluoride anion 1ΣC∞v
723 ZnF+ Zinc monofluoride cation 1ΣC2v
724 ZnCl Zinc monochloride 2ΣC∞v
725 CaBr Calcium monobromide   
726 BeCl- beryllium monochloride anion 1ΣC∞v
727 BeCl+ beryllium monochloride cation 1ΣC∞v
728 BF Boron monofluoride 1ΣC∞v
729 BF- Boron monofluoride anion 2ΠC∞v
730 BF+ Boron monofluoride cation 2ΣC∞v
731 AlF Aluminum monofluoride 1Σ+C∞v
732 AlF- Aluminum monofluoride anion 2ΠC∞v
733 AlF+ Aluminum monofluoride cation 2ΣC∞v
734 BCl boron monochloride 1ΣC∞v
735 BCl- boron monochloride anion 2ΠC∞v
736 BCl+ boron monochloride cation 2ΣC∞v
737 AlCl Aluminum monochloride 1ΣC∞v
738 AlCl- aluminum monochloride anion 2ΠC∞v
739 AlCl+ aluminum monochloride cation 2ΣC∞v
740 ScF Scandium monofluoride 1ΣC∞v
741 ScF Scandium monofluoride 3ΔC∞v
742 BBr Boron monobromide 1ΣC∞v
743 GaF Gallium monofluoride 1ΣC∞v
744 GaF+ Gallium monofluoride cation 2ΣC∞v
745 AlBr Aluminum monobromide   
746 GaCl Gallium monochloride 1ΣGC∞v
747 GaCl+ Gallium monochloride cation 2ΣC∞v
748 GaBr Gallium monobromide   
749 CF Fluoromethylidyne 2ΠC∞v
750 CF- carbon monofluoride anion 3ΣC∞v
751 CF- carbon monofluoride anion 1ΣC∞v
752 CF+ carbon monofluoride cation 1ΣC∞v
753 CCl carbon monochloride 2ΠC∞v
754 CCl- carbon monochloride anion 3ΣC∞v
755 CCl+ carbon monochloride cation 1ΣC∞v
756 SiF silicon monofluoride 2ΠC∞v
757 SiF- silicon monofluoride anion 3ΣC∞v
758 SiF- silicon monofluoride anion 1ΣC∞v
759 SiF+ silicon monofluoride cation 1ΣC∞v
760 SiCl Clorosilylidyne 2ΠC∞v
761 SiCl- silicon monochloride anion 3ΣC∞v
762 SiCl+ silicon monochloride cation 1ΣC∞v
763 CBr Carbon monobromide 2ΠC∞v
764 GeF Germanium monofluoride 2ΠC∞v
765 GeF+ Germanium monofluoride cation 1ΣC∞v
766 GeCl Germanium monochloride 2ΠC∞v
767 GeCl+ Germanium monochloride cation   
768 SiBr Silicon monobromide 2ΠC∞v
769 SiBr+ Silicon monobromide cation   
770 NF nitrogen fluoride 3ΣC∞v
771 NF nitrogen fluoride 1ΣC∞v
772 NF- nitrogen monofluorine anion 2ΠC∞v
773 NF+ nitrogen monofluoirde cation 2ΠC∞v
774 NCl nitrogen monochloride 3ΣC∞v
775 NCl nitrogen monochloride 1ΣC∞v
776 NCl- nitrogen monochloride anion 2ΠC∞v
777 NCl+ nitrogen monochloride cation 2ΠC∞v
778 PF phosphorus monofluoride 3ΣC∞v
779 PF phosphorus monofluoride 1ΔC∞v
780 PF- phosphorus monofluoride anion 2ΠC∞v
781 PF+ phosphorus monofluoride cation 2ΠC∞v
782 PCl phosphorus chloride 3ΣC∞v
783 PCl phosphorus chloride 1ΣC∞v
784 PCl- phosphorus monochloride anion 2ΠC∞v
785 PCl+ phosphorus monochloride cation 2ΠC∞v
786 AsF Arsenic monofluoride 3ΣC∞v
787 AsF Arsenic monofluoride 1ΔC∞v
788 NBr nitrogen monobromide 3Σ-C∞v
789 AsCl Arsenic monochloride 3ΣC∞v
790 PBr Phosphorus monobromide   
791 FO Oxygen monofluoride 2ΠC∞v
792 FO- flourine oxide anion 1ΣC∞v
793 FO+ fluorine monoxide cation 3ΣC∞v
794 ClO Monochlorine monoxide 2ΠC∞v
795 ClO- chlorine monoxide anion 1ΣC∞v
796 ClO+ chlorine monoxide cation 3ΣC∞v
797 ClO+ chlorine monoxide cation 1ΣC∞v
798 SF Monosulfur monofluoride 2ΠC∞v
799 SF- sulfur monofluoride anion 1ΣC∞v
800 SF+ sulfur monofluoride cation 3ΣC∞v
801 SF+ sulfur monofluoride cation 1ΣC∞v
802 SCl sulfur monochloride 2ΠC∞v
803 SCl- sulfur monochloride anion 1ΣC∞v
804 SCl+ sulfur monochloride cation 3ΣgC∞v
805 SCl+ sulfur monochloride cation 1ΣC∞v
806 BrO Bromine monoxide 2ΠC∞v
807 BrO- Bromine monoxide anion 1ΣC∞v
808 BrO+ Bromine monoxide cation   
809 SeF Selenium monofluoride 2ΠC∞v
810 SBr Sulfur monobromide radical   
811 SBr+ Sulfur monobromide cation   
812 SeCl Selenium monochloride 2ΠC∞v
813 SeBr Selenium monobromide   
814 BrCl Bromine monochloride 1ΣC∞v
815 F2 Fluorine diatomic 1ΣgD∞h
816 F2- flourine diatomic anion 2ΣuD∞h
817 F2+ flourine diatomic cation 2ΠgD∞h
818 ClF Chlorine monofluoride 1Σ+C∞v
819 ClF- clorine monofluoride anion 2ΣC∞v
820 ClF+ clorine monofluoride cation 2ΠC∞v
821 Cl2 Chlorine diatomic 1ΣgD∞h
822 Cl2- chlorine diatomic anion 2ΣuD∞h
823 Cl2+ chlorine diatomic cation 2ΠgD∞h
824 BrF Bromine monofluoride 1ΣC∞v
825 BrF- bromine fluoride anion 2ΣC∞v
826 BrF+ bromine fluoride cation 2ΠC∞v
827 BrCl- bromine chloride anion 2ΣC∞v
828 BrCl+ bromine chloride cation 2ΠC∞v
829 Br2 Bromine diatomic 1ΣgD∞h
830 Br2- bromine diatomic anion 2ΣuD∞h
831 Br2+ bromine diatomic cation 2ΠgD∞h
832 HCF Fluoromethylene 1A'Cs
833 HCF Fluoromethylene 3A"Cs
834 HCCl Chloromethylene 1A'Cs
835 HCCl Chloromethylene 3A"Cs
836 HCCl Chloromethylene 3ΣC∞v
837 HSiF fluorosilylene   
838 HSiCl Chlorosilylene   
839 HSiBr monobromosilylene   
840 CHBr bromomethylene 1A'Cs
841 CHBr bromomethylene 3A"Cs
842 HOF Hypofluorous acid 1A'Cs
843 DOCl Hypochlorous acid-d 1A'Cs
844 HOCl hypochlorous acid 1A'Cs
845 HOCl+ hypochlorous acid cation   
846 HOBr Hypobromous acid 1A'Cs
847 HOBr+ Hypobromous acid cation 2A"Cs
848 F2H+ Fluorine, protonated 1A'Cs
849 FHF Hydrogen difluoride 2ΠD∞h
850 FHF- Hydrogen difluoride anion 1ΣgD∞h
851 ClFH+ Chlorine fluoride, F-protonated   
852 FClH+ Chlorine fluoride, Cl-protonated   
853 Cl2H+ Chlorine, protonated 1A'Cs
854 CH2Br bromomethyl radical 2A'Cs
855 CH2Br bromomethyl radical   
856 CH2F fluoromethyl radical 2ACs
857 CH2F+ fluoromethyl cation   
858 CH2Cl+ chloromethyl cation   
859 CH2Cl chloromethyl radical 2A'Cs
860 CH2Cl chloromethyl radical 2B1C2v
861 NH2F monofluoroamine 1A'Cs
862 NH2Cl chloramine 1A'Cs
863 H2F2 Hydrogen fluoride dimer 1AgCs
864 CH3F+ methyl fluoride cation   
865 CD3F methylfluoride-d3 1A1C3v
866 CH3F Methyl fluoride 1A1C3v
867 CD3Cl methyl chloride d3 1A1C3v
868 CH3Cl Methyl chloride 1A1C3v
869 CH3Cl+ Methyl chloride cation   
870 CH3Cl+ Methyl chloride cation   
871 CH3Cl+ Methyl chloride cation   
872 SiH3F monofluorosilane 1A1C3v
873 SiH3Cl chlorosilane 1A1C1
874 CH3Br methyl bromide 1A1C3v
875 GeH3F monofluorogermane   
876 GeH3Cl monochlorogermane   
877 SiH3Br bromosilane 1A1C3v
878 NH3Cl+ protonated monochloroammonia   
879 CH3ClH+ methyl chloride, protonated   
880 NH4Cl Ammonium chloride   
881 LiNe+ Lithium Neon cation   
882 Ne2 Neon diatomic 1ΣgD∞h
883 Ne2+ Neon diatomic cation 2ΣuD∞h
884 Ar2 Argon diatomic 1SgD∞h
885 Ar2+ Argon diatomic cation 2ΣuD∞h
886 Li3 Lithium trimer 2B2C2v
887 Li3+ Lithium trimer cation 1A1'D3h
888 C3 carbon trimer 1ΣgD∞h
889 C3 carbon trimer 1A1C2v
890 C3+ carbon trimer cation 2ΣuD∞h
891 C3+ carbon trimer cation 2B2C2v
892 SiC2 Silicon dicarbide   
893 C3H3 cyclopropenyl radical 2E"D3h
894 C3H3 cyclopropenyl radical 2A'Cs
895 C3H3 Propargyl radical 2B1Cs
896 C3H3- Propargyl anion 1A'Cs
897 C3H3+ cyclopropenyl cation 1A1D3h
898 C3H3+ Propargyl cation 1A1C2v
899 C3H4 cyclopropene 1A1C2v
900 CH2CCH2 allene 1A1D2d
901 CH3CCH propyne 1A'C3v
902 C3H5 Allyl radical 2A2C2v
903 C3H5 Allyl radical 2A"Cs
904 C3H5+ Allyl cation 1A1C2v
905 CH3CHCH 1-propenyl radical 2A'Cs
906 Zn(CH3)2 dimethyl zinc 1A1'D3h
907 C3H6 Cyclopropane 1A1'D3h
908 CH2CHCH3 Propene 1A'Cs
909 C3H7 n-Propyl radical 2A"C1
910 C3H7+ cyclopropane, protonated   
911 CH3CHCH3 Isopropyl radical 2AC2
912 CH3CHCH3+ Isopropyl cation 1AC2
913 CH3CHCH3+ Isopropyl cation   
914 C3H8 Propane 1A1C2v
915 SiH2(CH3)2 dimethylsilane 1A1C2v
916 Si3H8 trisilane   
917 LiCN lithium cyanide 1ΣC*V LiCN
918 LiCN lithium cyanide 1A'Cs
919 LiCN lithium cyanide 1ΣC*V LiNC
920 NaCN Sodium Cyanide 1ΣC∞v
921 NaCN Sodium Cyanide 1ACs
922 NaCN Sodium Cyanide 1ΣC∞v
923 KCN Potassium cyanide 1ΣC∞v
924 KCN Potassium cyanide 1ΣC∞v
925 KCN Potassium cyanide 1A'Cs
926 CuCN Copper cyanide 1ΣC∞v
927 CuCN Copper cyanide 3ΠCs
928 ZnCN Zinc monocyanide 2ΣC∞v
929 ZnCN Zinc monocyanide 2A'Cs
930 ZnNC Zinc isocyanide 2ΣC∞v
931 AlCN Aluminum monocyanide   
932 AlNC Aluminum isocyanide   
933 CN2 3H-Diazirin-3-ylidene 1A1C2v
934 CNN Diazocarbene   
935 NCN Cyanoimidogen 3ΣgD∞h
936 NCN Cyanoimidogen 1ΣgD∞h
937 N3 azide radical 2ΠgD∞h
938 N3- azide anion 1ΣGD∞h
939 N3+ azide cation 3ΣgD∞h
940 N3+ azide cation 3ΣC∞v
941 HCCN cyanomethylene 3A"Cs
942 HCCN cyanomethylene 3ΣC∞v
943 HCCN cyanomethylene   
944 HCNN diazomethyl radical   
945 HN3 hydrogen azide 1A'Cs
946 HN3+ Hydrazoic acid cation   
947 HNCNH diiminomethane 1AC2
948 CH2N2 diazirine 1A1C2v
949 CH2NN diazomethane 1A1C2v
950 NH2CN cyanamide 1A'Cs
951 NH2CN cyanamide 1A1C2v
952 HNNNH+ 1,2-Triazadienium   
953 NH2NN+ hydrazoic acid, protonated   
954 CH3CN Acetonitrile 1A1C3v
955 CH3CN- acetonitrile anion 2EC3v
956 CH3CN- acetonitrile anion 2A'Cs
957 CH3CN+ Acetonitrile cation 2EC3v
958 CH3NC methyl isocyanide 1A1C3v
959 CHNCH2 2H-Azirine   
960 CHNHCH 1H-Azirine   
961 H2CCNH Ethenimine   
962 H2CNCH methyleneaminomethylene   
963 HCCNH2 Ethynamine   
964 HCNCH2+ 2H-Azirine cation   
965 HNCNH2+ diiminomethane, protonated 1A'Cs
966 NCNH3+ Cyanamide, protonated 1A1C3v
967 NH2CNH+ cyanamide, cn protonated   
968 NH3CN+ cyanamide, amine protonated   
969 CH2CHNH vinylazine 2A"CS cis
970 CH2CHNH vinylazine 2A"CS trans
971 CH3CHN methylmethaniminyl radical 2A'Cs
972 NHCHNH2 aminomethanimine 1AC1
973 C2H5N Aziridine 1A'C1
974 CH2CHNH2 aminoethene 1AC1
975 CH2NCH3 N-methylmethanimine 1A'Cs
976 CH3CHNH ethanimine 1A'CS NH up
977 CH3CHNH ethanimine 1A'CS NH down
978 NH2BHNH2 diaminoborane   
979 C2H5NH+ Protonated Aziridine 1A1C2v
980 C2H6N+ aziridine, protonated 1A1C2v
981 NH2CH2NH2 diaminomethane 1A1C2v
982 CH3CH2NH2 Ethylamine 1A'Cs
983 CH3CH2NH2 Ethylamine   
984 CH3NHCH3 Dimethylamine 1A'Cs
985 CH3PHCH3 dimethylphosphine 1A'Cs
986 NH2CH2NH3+ diaminoethane, protonated   
987 (CH3)2NH2+ dimethylammonium cation 1A1C2v
988 CH3CH2NH3+ ethylamine, protonated 1A'Cs
989 Li2O dilithium oxide 1ΣgD∞h
990 Li2O+ dilithium oxide cation 2ΠD∞h
991 Li2S dilithium sulfide 1ΣGD∞h
992 Li2S dilithium sulfide 1A1C2v
993 Na2O disodium monoxide 1ΣgLinear
994 Na2O disodium monoxide 1A1C2v
995 Na2S Sodium sulfide   
996 Na2S Sodium sulfide   
997 LiO2 Lithium dioxide   
998 NaO2 Sodium superoxide   
999 CCO Dicarbon monoxide 3ΣC∞v
1000 CCO Dicarbon monoxide 1ΠC∞v
1001 CNO- fulminate 1ΣC∞v
1002 NCO isocyanato radical 2ΠC∞v
1003 NCO- cyanate 1ΣC∞v
1004 SCN thiocyanato radical 2ΠC∞v
1005 SCN- thiocyanide anion 1ΣC∞v
1006 BO2 Boron dioxide 2A'D∞h
1007 BO2- Boron dioxide anion 1ΣgD∞h
1008 BO2+ Boron dioxide cation 3ΣgD∞h
1009 BO2+ Boron dioxide cation 1ΠgD∞h
1010 N2O Nitrous oxide 1ΣC∞v
1011 N2O- Nitrous oxide anion 2A'Cs
1012 N2O+ Nitrous oxide cation 2ΠC∞v
1013 NNS Nitrogen sulfide 1ΣC∞v
1014 PPO Phosphorus oxide phosphide 1ΣC∞v
1015 CO2 Carbon dioxide 1ΣgD∞h
1016 CO2- Carbon dioxide anion 2A1C2v
1017 CO2- Carbon dioxide anion 2ΠuD∞h
1018 CO2+ Carbon dioxide cation 2ΠgD∞h
1019 CO2+ Carbon dioxide cation 2ΠC∞v
1020 OCS Carbonyl sulfide 1ΣC∞v
1021 OCS+ Carbonyl sulfide cation 2ΠC∞v
1022 SiO2 silicon dioxide 1ΣgD∞h
1023 CS2 Carbon disulfide 1ΣgD∞h
1024 CS2- Carbon disulfide anion 2A1C2v
1025 CS2+ Carbon disulfide cation 2ΠD∞h
1026 TiO2 Titanium dioxide 1A1C2v
1027 SiS2 Silicon disulfide 1ΣGD∞h
1028 GeO2 Germanium dioxide 1ΣgD∞h
1029 OCSe Carbonyl selenide 1ΣC∞v
1030 SCSe Carbon sulfide selenide   
1031 GeS2 Germanium disulfide 1ΣGD∞h
1032 CSe2 Carbon diselenide 1A1D∞h
1033 NO2 Nitrogen dioxide 2A1C2v
1034 NO2- Nitrogen dioxide anion 1A1C2v
1035 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1036 NSO sulfinyl amidogen   
1037 PO2 Phosphorus dioxide 2A1C2v
1038 PO2- Phosphorus dioxide anion 1A1C2v
1039 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1040 SNO Nitrogen oxide sulfide   
1041 AsO2 Aresenic dioxide 2A1C2v
1042 O3 Ozone 1A1Cs
1043 O3- Ozone anion 2B1C2v
1044 O3- Ozone anion  Cs
1045 O3+ Ozone cation 2A1C2v
1046 SO2 Sulfur dioxide 1A1C2v
1047 SO2- Sulfur dioxide anion 2B1C2v
1048 SO2+ Sulfur dioxide cation 2A1C2v
1049 SSO Disulfur monoxide 1A'Cs
1050 S3 Sulfur trimer 1A1C2v
1051 S3 Sulfur trimer   
1052 S3- Sulfur trimer anion 2B1C2v
1053 S3+ Sulfur trimer cation 2B2C2v
1054 SeO2 Selenium dioxide 1A1C2v
1055 SeO2+ Selenium dioxide cation 2A1C2v
1056 HCCO ketenyl radical 2ΠC∞v
1057 HCCO ketenyl radical 2A"Cs
1058 HCNO fulminic acid 1ΣC∞v
1059 HCNO fulminic acid 1A'Cs
1060 HNCO Isocyanic acid 1A'Cs
1061 HOCN cyanic acid 1A'Cs
1062 HNCS Isothiocyanic acid   
1063 HNCS Isothiocyanic acid   
1064 HSCN thiocyanic acid 1A'Cs
1065 HCO2- formate anion 1A1C2v
1066 HNNO nitrosoazane   
1067 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1068 HNNO+ Nitrous oxide, N-protonated 1ΣC∞v
1069 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1070 HCOO formate neutral radical 2A'Cs
1071 HOCO Hydrocarboxyl radical 1A'cis
1072 HOCO Hydrocarboxyl radical 1A'trans
1073 HOCO+ Hydrocarboxyl cation 1A'Cs
1074 HNO2 Nitrous acid 1A'Cs
1075 HNO2+ nitrous acid cation 2A'Cs
1076 O3H+ protonated ozone 1A'Cs
1077 O3H+ protonated ozone   
1078 SO2H+ protonated sulfur dioxide 1A'Cs
1079 C2H2O Oxirene 1A1C2v
1080 CH2CO Ketene 1A1C2v
1081 CH2CO+ Ketene cation 2B1C2v
1082 HCCOH ethynol 1A'Cs
1083 CH2CS Thioketene   
1084 Be(OH)2 Beryllium hydroxide   
1085 Be(OH)2 Beryllium hydroxide   
1086 Be(OH)2 Beryllium hydroxide   
1087 Mg(OH)2 Magnesium dihydroxide 1AgC2h
1088 Mg(OH)2 Magnesium dihydroxide 1AC2
1089 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1090 NH2NO Nitrosamide 1AC1
1091 NH2NO Nitrosamide   
1092 CH2O2 Dioxirane 1A1C2v
1093 H2COO Dioxymethyl radical 2A'Cs
1094 H2COO+ dioxymethyl cation 2A'Cs
1095 HCOOH Formic acid 1A'Cs
1096 HCOOH Formic acid   
1097 H2O3 Hydrogen trioxide 1AC2
1098 HSSSH trisulfane 1AC2
1099 HSSSH trisulfane 1A'Cs
1100 NaOCH3 Sodium methoxide 1A1C3v
1101 CH2BOH hydroxy(methylene)borane 1A'Cs
1102 BH3CO Borane carbonyl 1A1C3v
1103 CH3BO Borane, methyloxo- 1A1C3v
1104 CH2CHO Vinyloxy radical 2A"Cs
1105 CH2COH+ ketene, protonated   
1106 CH3CO Acetyl radical 2A'Cs
1107 CH3CO- Acetyl anion 1A'Cs
1108 CH3CO+ acetyl cation 1A1C3v
1109 CH2NOH formaldoxime 1A'Cs
1110 CH3NO nitrosomethane 1A'Cs
1111 CHONH2 formamide 1A'Planar
1112 CNOH3 1,2-oxaziridine 1AC1
1113 HOCHNH hydroxymethylimine 1A'CS H all up
1114 CHSNH2 thioformamide   
1115 NHCHSH Methanimidothioic acid   
1116 CH2OOH CH2OOH radical 2AC1
1117 CH3OO methylperoxy radical 2A"Cs
1118 CH3OO- methylperoxy anion 1A'Cs
1119 CH3OO+ methylperoxy cation 1A'Cs
1120 C2H4O Ethylene oxide 1A1C2v
1121 C2H4O+ ethylene oxide cation   
1122 CH2CHOH ethenol 1A'Cs
1123 CH3CHO Acetaldehyde 1A'Cs
1124 CH3CHO+ acetaldehyde cation   
1125 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1126 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1127 C2H4S Thiirane 1A1C2v
1128 CH2CHSH Ethenethiol   
1129 CH3CHS Thioacetaldehyde 1A'C1
1130 H2CONH2+ protonated formamide 1A'Cs
1131 NH2CHOH+ Formamide, O-protonated   
1132 CH2(OH)2 methanediol 1AC2
1133 CH3OOH Methyl peroxide 1AC1
1134 CH3SSH Hydrogen methyl disulfide   
1135 HSCH2SH Methanedithiol   
1136 H2OH2CO water formaldehyde dimer 1AC1
1137 C2H4OH+ ethylene oxide, protonated 1A'Cs
1138 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1139 CH3CH2O Ethoxy radical 2A'Cs
1140 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1141 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1142 CH3OCH2 methoxymethyl radical 2AC1
1143 NH2CH2OH aminomethanol   
1144 CH3CH2OH Ethanol 1A'Cs
1145 CH3OCH3 Dimethyl ether 1A1C2v
1146 CH3CH2SH ethanethiol 1A'Cs
1147 CH3CH2SH ethanethiol 1AC1
1148 CH3SCH3 Dimethyl sulfide 1A1C2v
1149 CH3SCH3+ dimethyl sulfide cation   
1150 CH3SeCH3 dimethylselenide 1A1C2v
1151 CH3OHH2O methanol water dimer 1A'C1
1152 CuF2 Copper difluoride 2ΠgD∞h
1153 CuF2 Copper difluoride   
1154 ZnF2 Zinc difluoride 1ΣGD∞h
1155 CNF iso cyanogen fluoride 1ΣC∞v
1156 FCN Cyanogen fluoride 1ΣC∞v
1157 ClCN chlorocyanogen 1ΣC∞v
1158 BrCN Cyanogen bromide 1ΣC∞v
1159 FBO Boron monofluoride monoxide   
1160 BeF2 Beryllium fluoride 1ΣgD∞h
1161 MgF2 Magnesium fluoride 1ΣgD∞h
1162 BeCl2 Beryllium chloride 1ΣgD∞h
1163 MgCl2 Magnesium dichloride 1ΣgC2v
1164 CaCl2 Calcium Chloride 1ΣgD∞h
1165 ZnCl2 Zinc dichloride 1ΣGD∞h
1166 BeBr2 Beryllium bromide   
1167 CaBr2 Calcium dibromide   
1168 CaF2 Calcium difluoride 1ΣgC2v
1169 FCO Carbonyl fluoride 2A'Cs
1170 FCO+ Carbonyl fluoride cation 1ΣC∞v
1171 ClCO carbonyl monochloride 2A'Cs
1172 ClCO carbonyl monochloride 2ΣC∞v
1173 BF2 Boron difluoride radical 2A1C2v
1174 FNO Nitrosyl fluoride 1A'Cs
1175 ClNO Nitrosyl chloride 1A'Cs
1176 FNS Thionitrosyl fluoride 1A'Cs
1177 FSN Thiazyl fluoride 1A'Cs
1178 OPCl Phosphorus oxychloride   
1179 BrNO Nitrosyl bromide 1A'Cs
1180 CF2 Difluoromethylene 1A1D∞h
1181 CF2 Difluoromethylene 3B1C2v
1182 CF2- Difluoromethylene anion 2B1C2v
1183 CF2+ Difluoromethylene cation 2A1C2v
1184 CFCl chlorofluoromethylene 1A'Cs
1185 SiF2 Silicon difluoride 1A1C2v
1186 SiF2 Silicon difluoride 3B1C2v
1187 SiF2+ Silicon difluoride cation 2A1C2v
1188 CCl2 dichloromethylene 1A1C2v
1189 CCl2- dichloromethylene anion 2B1C2v
1190 CCl2+ dichloromethylene cation 2A1C2v
1191 SiCl2 Dichlorosilylene 1A1C2v
1192 GeF2 Germanium difluoride 1A1C2v
1193 GeCl2 Germanium dichloride 1A1C2v
1194 CBr2 dibromomethylene 1A1C2v
1195 CBr2 dibromomethylene 3B1C2v
1196 FOO Dioxygen monofluoride radical 2A"Cs
1197 FOO+ Fluorine dioxide cation   
1198 ClOO chloroperoxy radical 2A"Cs
1199 ClOO+ chloroperoxy cation 1A'Cs
1200 OClO Chlorine dioxide 2B1D∞h
1201 OClO- Chlorine dioxide anion 1A'Cs
1202 OClO+ Chlorine dioxide cation 1A1C2v
1203 ClSO Sulfur chloride oxide 2A"Cs
1204 ClS2 Sulfur chloride 2A"Cs
1205 BrOO Bromine dioxide   
1206 OBrO Bromine dioxide radical 2B1C2v
1207 NF2 Difluoroamino radical 2B1C2v
1208 NF2+ Difluoroamino cation 1A1C2v
1209 PF2 Phosphorus difluoride   
1210 PF2+ Phosphorus difluoride cation   
1211 FClO chlorosyl fluoride 1A'Cs
1212 F2O Difluorine monoxide 1A1C2v
1213 ClOF Chlorine hypofluorite 1A'Cs
1214 SF2 sulfur difluoride 1A1C2v
1215 SF2- sulfur difluoride anion 2A'Cs
1216 SF2- sulfur difluoride anion 2ΠD∞h
1217 SF2+ sulfur difluoride cation 2B1C2v
1218 Cl2O Dichlorine monoxide 1A1C2v
1219 SCl2 Sulfur dichloride 1A1C2v
1220 SeF2 Selenium difluoride   
1221 BrOCl Bromine hypochlorite 1A'Cs
1222 SeCl2 Selenium Dichloride   
1223 SBr2 Sulfur dibromide   
1224 SeBr2 Selenium dibromide   
1225 BrOBr Bromine oxide 1A1C2v
1226 F3- trifluoride anion 1ΣgD∞h
1227 F3- trifluoride anion 1ΣC∞v
1228 Cl3- trichloride anion 1ΣgD∞h
1229 Br3- tribromide anion   
1230 SFCl Sulfur chloride fluoride   
1231 HCCF Fluoroacetylene 1ΣC∞v
1232 HCCF+ fluoroacetylene cation 2ΠC∞v
1233 HCCCl Chloroacetylene 1ΣC∞v
1234 HCCBr bromoacetylene 1ΣC∞v
1235 COHCl Formyl chloride 1A'Cs
1236 COHBr Formyl bromide 1A'Cs
1237 BHF2 Difluoroborane 1A1C2v
1238 BHCl2 Borane, dichloro- 1A1C2v
1239 CHCl2 dichloromethyl radical 2B1C2v
1240 CHCl2 dichloromethyl radical 2A'Cs
1241 CHF2 difluoromethyl radical 2ACs
1242 CHF2+ difluoromethyl cation   
1243 CHFCl Chlorofluoromethyl radical   
1244 CHFCl+ Chlorofluoromethyl cation   
1245 CHCl2+ dichloromethyl cation   
1246 CHBr2 dibromomethyl radical   
1247 HOClO Chlorous acid 1AC1
1248 HOClO Chlorous acid 1A'Cs
1249 NHF2 difluoramine   
1250 NHCl2 dichloroamine   
1251 CH2F2 Methane, difluoro- 1A1C2v
1252 CH2FCl fluorochloromethane 1A'Cs
1253 SiH2F2 difluorosilane   
1254 CH2Cl2 Methylene chloride 1A1C2v
1255 CH2BrF Methane, bromofluoro- 1A'Cs
1256 CH2BrCl Methane, bromochloro- 1A'Cs
1257 CH2Br2 dibromomethane 1A1C2v
1258 SiH2Cl2 dichlorosilane 1A1C2v
1259 CH3MgBr Methyl Magnesium Bromide   
1260 CH2CHF Ethene, fluoro- 1A'Cs
1261 CH2CHF+ fluoroethene cation 2A"Cs
1262 C2H3Cl Ethene, chloro- 1A'Cs
1263 C2H3Br vinyl bromide 1A'Cs
1264 CH2FOH fluoromethanol   
1265 CH3OCl methyl hypochlorite 1A'Cs
1266 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1267 CHClCH3 1-chloroethyl radical 2AC1
1268 C2H5F fluoroethane 1A'Cs
1269 CH3CH2Cl Ethyl chloride 1A'Cs
1270 CH3SiFH2 fluoromethylsilane   
1271 C2H5Br Ethyl bromide 1A'Cs
1272 B4H10 Tetraborane(10) 1A1C2v
1273 C4 Carbon tetramer 3ΣgD∞h
1274 C4 Carbon tetramer   
1275 C4+ Carbon tetramer cation 2ΠgD∞h
1276 C4H2 Diacetylene 1ΣgD∞h
1277 C4H2+ diacetlyene cation 2ΠgD∞h
1278 C2H3CCH 1-Buten-3-yne 1A'C1
1279 C4H4 cyclobutadiene 1AgD2h
1280 C4H4 cyclobutadiene 1A1gD4h
1281 C4H4 Tetrahedrane   
1282 H2CCCCH2 Butatriene 1AgD2h
1283 C4H6 1-Methylcyclopropene 1AC1
1284 C4H6 Cyclobutene 1A1C2v
1285 C4H6 Methylenecyclopropane 1A1C2v
1286 CH2CCHCH3 1,2-Butadiene 1A'C1
1287 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1288 CH2CHCHCH2 1,3-Butadiene 1AC2
1289 CH3CCCH3 2-Butyne 1A1'D3h
1290 CHCCH2CH3 1-Butyne 1A'Cs
1291 CH3CHCHCH2 methylallyl radical 2A"Cs
1292 C4H8 methylcyclopropane 1A'Cs
1293 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1294 CH2CHCH2CH3 1-Butene 1AC1
1295 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1296 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1297 B(CH3)3 trimethylborane   
1298 Al(CH3)3 trimethyl aluminum 1A'C3h
1299 C(CH3)3 Tert-butyl radical 2A"C3v
1300 CH2CH(CH3)2 Isobutyl radical 2A'C1
1301 CH3CHCH2CH3 2-Butyl radical 1AC1
1302 CH3CH(CH3)CH3 Isobutane 1A1C3v
1303 CH3CH2CH2CH3 Butane 1AgAnti
1304 CH3CH2CH2CH3 Butane 1AGauche
1305 SiH(CH3)3 trimethylsilane 1A1C3v
1306 Li3N trilithium nitride 1A'D3h
1307 C2N2 Cyanogen 1ΣgD∞h
1308 C2N2+ Cyanogen cation 2ΠgD∞h
1309 P4 Phosphorus tetramer 1A1Td
1310 As4 Arsenic tetramer 1A1Td
1311 HCCCN Cyanoacetylene 1ΣC∞v
1312 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1313 H2CNCN cyanamide, methylene   
1314 HNCCNH Ethenediimine   
1315 C3H3N acrylonitrile 1A'Cs
1316 C3H3N+ acrylonitrile cation 2A"Cs
1317 CH3N3 methyl azide 1A'Cs
1318 NH2CCNH2 Diaminoacetylene 1AC2
1319 NH2CH2CN Aminoacetonitrile 1A'Cs
1320 CH3NHN2+ methyl azide, protonated 1AC1
1321 C2H5CN ethyl cyanide 1A'Cs
1322 CH5N3 Guanidine 1AC1
1323 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1324 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1325 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1AC2
1326 H2NCHCHNH2 diaminoethylene   
1327 H2NCHCHNH2 diaminoethylene   
1328 CH6N3+ guanidinium 1A1'D3h
1329 C3H7N Cyclopropylamine 1A'C1
1330 CH7N3 triaminomethane   
1331 C3H7N Azetidine   
1332 C4H8 cyclobutane 1A1D2d
1333 C2H8N2 Ethylenediamine 1AgC2h
1334 CH3NHNHCH3 dimethyl hydrazine 1AC2
1335 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1336 N(CH3)3 Trimethylamine 1A1C3v
1337 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1338 P(CH3)3 trimethylphosphine 1A1C3v
1339 N(SiH3)3 trisilylamine   
1340 (CH3)3NH+ protonated trimethyl amine   
1341 C3H7NH3+ n-propylamine, protonated 1A'Cs
1342 Li2O2 dilithium dioxide   
1343 Na2O2 disodium dioxide   
1344 K2O2 dipotassium dioxide   
1345 C3O Tricarbon monoxide 1ΣC∞v
1346 C3O Tricarbon monoxide 3A'Cs
1347 B2O2 Diboron dioxide 1ΣgD∞h
1348 ONNO NO dimer 1Agtrans C2H
1349 ONNO NO dimer 1A1cis C2V
1350 ONNO NO dimer 1AC2
1351 S2N2 Disulfur dinitride 1AGD2h
1352 CO3 Carbon trioxide 1A1C2v
1353 CO3-- carbonate 1A1'D3h
1354 CS3-- Carbonotrithioate   
1355 NO3 Nitrogen trioxide 2A1'all bonds equal
1356 NO3- nitrate anion 1A1'D3h
1357 NO3+ nitrogen trioxide cation 1A1C2v
1358 SO3 Sulfur trioxide 1A1'D3h
1359 SO3- Sulfur trioxide anion 2A1pyramidal
1360 SO3-- Sulfate dianion   
1361 SO3+ Sulfur trioxide cation 2A2'D3h
1362 SeO3 selenium trioxide 1A1'D3h
1363 SeO3 selenium trioxide 1A1C2v
1364 S4 Sulfur tetramer   
1365 S4 Sulfur tetramer   
1366 S4 Sulfur tetramer   
1367 HCO3- bicarbonate anion 1A'Cs
1368 HNO3 Nitric acid 1A'Cs
1369 HSO3 Hydroxysulfonyl radical 2AC1
1370 NH2NO2 nitramide 1A1C2v
1371 NH2NO2 nitramide 1A'Cs
1372 C2H2CO cyclopropenone   
1373 C3H2O Propadienal   
1374 C3H2O Propadienal   
1375 HCCCHO 2-propynal   
1376 C2H2O2 Ethanedial 1AgC2h
1377 C2H2O2+ Ethanedial cation 2AGC2h
1378 H2CO3 Carbonic acid 1A1C2v
1379 H2CS3 thiocarbonic acid   
1380 H2NO3+ Nitric Acid, Protonated 1A1C2v
1381 H2SO3 Sulfurous acid 1A'Cs
1382 H2SO3 Sulfurous acid 1A'Cs
1383 C2H3NO Nitrosoethylene   
1384 CH3NCO methylisocyante   
1385 HOCH2CN cyanomethanol   
1386 HOCH2CN cyanomethanol   
1387 CH3COO- acetate anion 1A'eclipsed
1388 CH3NO2 Methane, nitro- 1A'Cs
1389 CH3NO2 Methane, nitro-   
1390 CH3ONO Methyl nitrite 1A'C1
1391 NH2COOH Carbamic acid 1A'Cs
1392 NH2COOH Carbamic acid 1AC1
1393 H3BO3 Boric acid 1A'C3h
1394 H3AlO3 Aluminum hydroxide   
1395 H3CO3+ carbonic acid, protonated 1A'C3h
1396 C3H4O 2-Propyn-1-ol 1A'Cs
1397 C3H4O allenol 1A'Cs
1398 C3H4O Cyclopropanone 1A1C2v
1399 C3H4O Methylketene 1A'Cs
1400 CH2CHCHO Acrolein 1A'Cs
1401 CH2CHCHO Acrolein   
1402 NH2CONH2 Urea 1AC2
1403 NH2CONH2 Urea 1A1C2v
1404 NH2CONH2+ Urea cation 2A2C2
1405 NH2CSNH2 Thiourea 1AC2
1406 C2H4O2 1,3-dioxetane 1AgD2h
1407 CH3COOH Acetic acid 1A'Cs
1408 CH3OCHO methyl formate 1A'Cs
1409 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1410 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1411 NH3COOH+ protonated Carbamic acid 1A'Cs
1412 H2OHCOOH Water formic acid dimer 1 1AC1
1413 H2OHCOOH Water formic acid dimer 2 1AC1
1414 HCOOHH2O Formic acid water dimer 1AC1
1415 HOCH2OOH hydroxy methyl peroxide 1AC1
1416 CH3COCH2 Acetonyl radical 2A"Cs
1417 CH2C(OH)NH2 1-amino vinyl alchohol   
1418 CH3C(OH)=NH Ethaninidic acid   
1419 CH3CHNOH Acetaldoxime 1A'CS trans
1420 CH3CHNOH Acetaldoxime 1A'CS cis
1421 CH3CONH2 Acetamide 1A'C1
1422 HCONHCH3 N-methylformamide 1A'CS cis
1423 HCONHCH3 N-methylformamide 1A'CS trans
1424 CH3CSNH2 Ethanethioamide   
1425 CH5N2O+ urea, N-protonated 1A'Cs
1426 H2NCOHNH2+ urea, protonated 1A'Cs
1427 C2H5OO ethylperoxy radical 2A'Cs
1428 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1429 C3H5OH Cyclopropanol 1AC1
1430 C3H6O 2-Propen-1-ol 1AC1
1431 C3H6O 2-Propen-1-ol 1A'Cs
1432 C3H6O Acetone enol 1A'Cs
1433 C3H6O Oxetane 1A1C2v
1434 C3H6O Oxetane 1A'Cs
1435 CH3CH2CHO Propanal 1A'Cs
1436 CH3COCH3 Acetone 1A1C2v
1437 CH3COCH3 Acetone 1AC2
1438 CH3COCH3 Acetone 3A"Cs
1439 CH3COCH3- acetone anion 2A'Cs
1440 C3H6S Thietane 1A'Cs
1441 C3H6S Thiirane, methyl- 1AC1
1442 CH3CSCH3 Thioacetone 1A1C2v
1443 C2H6O2 1,2-Ethanediol 1AgC2h
1444 CH3OOCH3 dimethylperoxide 1AgC2h
1445 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1446 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1447 CH3SSCH3 Disulfide, dimethyl 1AC2
1448 CH3COHCH3+ acetone, protonated   
1449 HOCH2CH2NH2 monoethanolamine 1A'Cs
1450 HOCH2CH2NH2 monoethanolamine 1AC1 OH out
1451 C3H7OH 1-Propanol 1A'Cs
1452 C3H7OH 1-Propanol   
1453 CH3CHOHCH3 Isopropyl alcohol 1AC1
1454 CH3OC2H5 Ethane, methoxy- 1A'Cs
1455 C3H7SH 1-Propanethiol 1A'Cs
1456 CH3CHSHCH3 2-Propanethiol 1A'Cs
1457 H2OCH3OCH3 water dimethylether dimer 1AC1
1458 Li2F2 Lithium fluoride dimer   
1459 Na2F2 Sodium Fluoride Dimer   
1460 Na2Cl2 Disodium dichloride 1AgC2h
1461 C2F2 difluoroacetylene 1ΣgD∞h
1462 C2Cl2 dichloroacetylene 1ΣgC2h
1463 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1464 FNO2 Nitryl fluoride 1A1C2v
1465 FONO Nitrosyl hypofluorite 1A'CS cis
1466 ClNO2 Nitryl chloride 1A1C2v
1467 ClONO chlorine nitrite 1A'CS cis
1468 BrONO Bromine nitrite 1A'CS trans
1469 BrONO Bromine nitrite 1A'CS cis
1470 N2F2 (Z)-Difluorodiazene 1A1C2v
1471 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1472 CF2O Carbonic difluoride 1A1C2v
1473 CF2O+ Carbonic difluoride cation   
1474 COFCl Carbonic chloride fluoride 1A'Cs
1475 CCl2O Phosgene 1A1C2v
1476 Cl2CS Thiophosgene 1A1C2v
1477 COBr2 Carbonic dibromide 1A1C2v
1478 BF3 Borane, trifluoro- 1A'D3h
1479 BF3- Borane, trifluoro- anion 2A1D3h
1480 BF3- Borane, trifluoro- anion 2A1C3v
1481 BF3+ boron trifluoride cation 2A2'D3h
1482 BF3+ boron trifluoride cation   
1483 AlF3 Aluminum trifluoride 1A1'D3h
1484 BClF2 Chlorodifluoroborane   
1485 AlF2Cl Aluminum chloride difluoride 1A1C2v
1486 ScF3 Scandium trifluoride 1A1'D3h
1487 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1488 BCl3 Borane, trichloro- 1A1'D3h
1489 BCl3+ Boron Trichloride cation   
1490 GaF3 Gallium trifluoride 1A1'D3h
1491 AlCl3 Aluminum trichloride 1A1'D3h
1492 GaCl3 Gallium trichloride 1A1'D3h
1493 BBr3 Boron tribromide 1A1'D3h
1494 AlBr3 Aluminum Bromide   
1495 ClO3 Chlorine trioxide   
1496 ClO3- chlorate anion 1A1C3v
1497 BrO3- Bromate anion   
1498 CF3 Trifluoromethyl radical 2A1C3v
1499 CF3- Trifluoromethyl anion 1A1C3v
1500 CF3+ Trifluoromethyl cation 1A1'D3h
1501 CF2Cl difluorochloromethyl radical   
1502 SiF3 Silicon trifluoride radical 2A1C3v
1503 SiF3+ Silicon trifluoride cation 1A1'D3h
1504 CFCl2 dichlorofluoromethyl radical   
1505 CCl3 Trichloromethyl radical 2A1C3
1506 CCl3- Trichloromethyl anion 1A1C3v
1507 CCl3+ Trichloromethyl cation 1A1'D3h
1508 SiCl3 trichlorosilyl radical 2A1C3v
1509 SiCl3+ trichlorosilyl cation 1A1'D3h
1510 CBr3 tribromomethyl radical   
1511 FOOF Perfluoroperoxide 1AC2
1512 ClO2F Chloryl fluoride 1A'Cs
1513 F2SO Thionyl Fluoride 1A'Cs
1514 ClOOCl Dichlorine dioxide 1AC2
1515 FSSF Difluorodisulfane 1AC2
1516 S2F2 Thio-thionyl fluoride 1A'Cs
1517 SOCl2 thionyl chloride 1A'Cs
1518 SSCl2 Thiothionyl chloride   
1519 SeOCl2 selenium oxychloride 1A'Cs
1520 NF3 Nitrogen trifluoride 1A1C3v
1521 NF3- Nitrogen trifluoride anion 2A1C3v
1522 NF3+ Nitrogen trifluoride cation 2A1C3v
1523 PF3 Phosphorus trifluoride 1A1C3v
1524 NCl3 nitrogen trichloride 1A1C3v
1525 AsF3 Arsenic trifluoride 1A1C3v
1526 PCl3 Phosphorus trichloride 1A1C3v
1527 AsCl3 Arsenous trichloride 1A1C3v
1528 NBr3 Nitrogen Tribromide 1A1C3v
1529 PBr3 Phosphorus tribromide 1A1C3v
1530 AsBr3 Arsenic tribromide   
1531 ClSSCl Disulfur dichloride 1AC2
1532 SF3 Sulfur trifluoride 2A'Cs
1533 ClF3 Chlorine trifluoride 1A1'D3h
1534 ClF3 Chlorine trifluoride 1A1C2v
1535 BrF3 Bromine trifluoride 1A1C2v
1536 HClO3 Chloric Acid 1A'Cs
1537 HClO3 Chloric Acid 1AC1
1538 CHF3 Methane, trifluoro- 1A1C3v
1539 CHF2Cl difluorochloromethane 1A'Cs
1540 SiHF3 trifluorosilane   
1541 CHFCl2 fluorodichloromethane 1A'Cs
1542 CDCl3 trichloromethane-d 1A1C3v
1543 CHCl3 Chloroform 1A1C3v
1544 CHBrF2 Methane, bromodifluoro- 1A'Cs
1545 SiHCl3 Trichlorosilane 1A1C3v
1546 CHFClBr fluorochlorobromomethane 1AC1
1547 CHBrCl2 Methane, bromodichloro- 1A'Cs
1548 CHBr2F dibromofluoromethane   
1549 CHClBr2 Methane, dibromochloro- 1A'Cs
1550 CHBr3 bromoform 1A1C3v
1551 NF3H+ protonated nitrogen trifluoride 1A1C3v
1552 AsF3H+ Arsenic trifluoride, protonated   
1553 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1554 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1555 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1556 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1557 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1558 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1559 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1560 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1561 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1562 C2H2Br2 1,1-dibromoethene   
1563 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1564 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1565 CH2FCHO Fluoroacetaldehyde   
1566 CH3COF Acetyl fluoride 1A'NULL
1567 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1568 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1569 CH3COCl Acetyl Chloride 1A'Cs
1570 C2H4F2 1,2-difluoroethane 1AgC2H anti
1571 C2H4F2 1,2-difluoroethane 1AC2 gauche
1572 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1573 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1574 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1575 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1576 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1577 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1578 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1579 CH2BrCH2Cl 1-bromo-2-chloroethane   
1580 CH2BrCH2Cl 1-bromo-2-chloroethane   
1581 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1582 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1583 CH2CHCH2F Allyl Fluoride   
1584 CH2CHCH2F Allyl Fluoride   
1585 CH3CHCHF trans-1-Fluoro-1-propene   
1586 C3H5Cl 1-Propene, 3-chloro- 1AC1
1587 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1588 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1589 CH2FCH2OH 2-fluoroethanol   
1590 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1591 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1592 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1593 CH2FCH2CH3 1-Fluoropropane   
1594 CH3CHFCH3 2-Fluoropropane 1A'Cs
1595 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1596 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1597 CH3CH2CH2Br n-propyl bromide 1A'Cs
1598 CH3CHBrCH3 i-propyl bromide 1A'Cs
1599 C3H9O+ trimethyl oxonium cation   
1600 B5H9 pentaborane9   
1601 C5H4 pentatetraene   
1602 C5H5- cylopentadienyl anion 1A1'D5h
1603 C5H6 1,3-Cyclopentadiene 1A1C2v
1604 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1605 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1606 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1607 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1608 C5H6 Propellane 1A1D3h
1609 C5H7 1,3-pentadienyl radical 2B1C2v
1610 C5H7 cyclopentenyl radical 2A2C2v
1611 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1612 C5H8 1,2-Pentadiene 1A'C1
1613 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1614 C5H8 1,3-Pentadiene, (E)- 1A'C1
1615 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1616 C5H8 1,4-Pentadiene 1AC2
1617 C5H8 2,3-Pentadiene 1AC1
1618 C5H8 Bicyclo[1.1.1]pentane   
1619 C5H8 Cyclobutane, methylene- 1A'Cs
1620 C5H8 Cyclopentene 1A'Cs
1621 C5H8 Ethenylcyclopropane 1A'Cs
1622 CH3CCCH2CH3 2-Pentyne   
1623 C5H10 1-Butene, 2-methyl- 1AC1
1624 C5H10 2-Butene, 2-methyl- 1A'Cs
1625 C5H10 2-Pentene, (E)- 1A'Cs
1626 C5H10 2-Pentene, (Z)- 1AC1
1627 C5H10 Cyclopentane 1AC1
1628 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1629 CH2CHCH2CH2CH3 1-pentene 1AC1
1630 C5H11 2-Methylbut-2-yl radical 1AC1
1631 C5H12 Butane, 2-methyl- 1AC1
1632 C5H12 Pentane 1A1C2v
1633 C5H12 Propane, 2,2-dimethyl- 1A1Td
1634 Si(CH3)4 tetramethylsilane 1A1Td
1635 N2O3 Dinitrogen trioxide 1A'Cs
1636 C3H2N2 Malononitrile 1A1Cs
1637 CH2N4 1H-Tetrazole 1A'Cs
1638 C3H3N2 imidazolyl radical 2B1C2v
1639 C3H3N2- imidizolyl anion 1A1C2v
1640 C2H3N3 1H-1,2,4-Triazole 1A'C1
1641 C4H4N pyrrolide radical 2A2C2v
1642 C4H4N- pyrrolide anion 1A1C2v
1643 C3H4N2 1H-Imidazole 1A'Cs
1644 C3H4N2 1H-Pyrazole 1A'Cs
1645 C3H4N2 2H-Imidazole 1A1C2v
1646 C3H4N2 4H-Imidazole 1A'Cs
1647 C4H5N (E)-2-Butenenitrile 1A'Cs
1648 C4H5N (Z)-2-Butenenitrile 1A'Cs
1649 C4H5N 2H-pyrrole 1A'Cs
1650 C4H5N 3H-pyrrole 1A'Cs
1651 C4H5N Cyclopropanecarbonitrile 1A'Cs
1652 C4H5N Pyrrole 1A1C2v
1653 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1654 C4H6N+ pyrrole, beta-protonated 1A'Cs
1655 C4H6N+ pyrrole, protonated 1A1C2v
1656 C3H6N2 3-Aminopropionitrile 1A'Cs
1657 CH3CH2CH2CN Butanenitrile 1A'Cs
1658 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1659 C5H8 Spiropentane 1A1D2d
1660 C4H9N Cyclobutylamine 1A'Cs
1661 C4H9N Pyrrolidine 1A'Cs
1662 C3H10N2 1,2-Diaminopropane 1AC1
1663 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1664 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1665 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1666 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1667 NH(C2H5)2 diethylamine 1A'Cs
1668 NC4H12+ tetramethyl ammonium cation 1A1Td
1669 C3O2 Carbon suboxide 1ΣGD∞h
1670 C3O2+ Carbon suboxide cation 2ΠUD∞h
1671 B2O3 diboron trioxide   
1672 B2O3 diboron trioxide   
1673 MgCO3 Magnesium Carbonate 1A1C2v
1674 BeCO3 Beryllium Carbonate 1A1C2v
1675 CaCO3 Calcium Carbonate 1A1C2v
1676 ONONO Nitrosyl nitrite 1A1C2v
1677 PO4--- phosphate 1A1Td
1678 SO4-- sulfate 1A1Td
1679 HOONO2 peroxy nitric acid 1AC1
1680 HSO4- bisulfate anion 1A'Cs
1681 C2H2N2S 1,3,4-Thiadiazole   
1682 C3H2O2 Propiolic acid 1A'Cs
1683 CHOCOOH oxo acetic acid 1A'Cs
1684 CHOOCHO diformyl ether   
1685 CHOOCHO diformyl ether   
1686 H2SO4 Sulfuric acid 1AC1
1687 H2SeO4 Selenic acid 1AC2
1688 C3H3NO Isoxazole 1A'Cs
1689 C3H3NO Oxazole 1A'Cs
1690 C3H3NS Thiazole   
1691 CH3C(O)OO acetyl peroxy radical 1A'Cs
1692 CH3NO3 Methyl nitrate 1A'Cs
1693 H3PO4 Phosphoric Acid 1AC3
1694 C4H4O Furan 1A1C2
1695 C4H4O+ Furan cation 1A1C2
1696 CH3COCCH 3-butyn-2-one 1A'Cs
1697 C4H4S Thiophene 1A1C2v
1698 C4H4Se selenophene   
1699 C3H4O2 β–Propiolactone 1A'Cs
1700 C3H4O2 2-Propenoic acid 1A'Cs
1701 C3H4O2 Methyl glyoxal 1A'Cs
1702 C3H4O2 propanedial 1AC1
1703 C3H4O2 propenalol 1A'Cs
1704 HOCHCCHOH allenediol 1AC2
1705 C2H4O3 1,2,3-trioxolane 1A'Cs
1706 C2H4O3 trioxolane124 1AC2
1707 HOCH2COOH Hydroxyacetic acid 1ACs
1708 CH2CHCONH2 Acrylamide 1ACs
1709 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1710 CH3OCH2CN Methoxyacetonitrile 1AC1
1711 CH5N3S Hydrazinecarbothioamide 1AC1
1712 H2NCH2COOH Glycine 1A'Cs
1713 CH3SO2NH2 methanesulfonamide 1A'Cs
1714 C4H6O cis-2-butenal 1ACs
1715 C4H6O Cyclobutanone 1A1C2v
1716 CH2CHOCHCH2 Vinyl ether 1A1C2v
1717 CH2CHOCHCH2 Vinyl ether 1AC1
1718 CHOCHCHCH3 2-Butenal 1A'Cs
1719 C4H6S Thiophene, 2,3-dihydro- 1AC1
1720 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1721 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1722 CH2CHSCHCH2 Divinyl sulfide   
1723 C2H6N2O Urea, methyl- 1AC1
1724 C3H6O2 1,3-Dioxolane 1AC2
1725 CH3CH2COOH Propanoic Acid 1A'Cs
1726 CH3COOCH3 methyl acetate 1A'Cs
1727 HCOOC2H5 Ethyl formate 1A'Cs
1728 C2H6O2S Dimethyl sulfone 1A1C2v
1729 CH3SSSCH3 dimethyl trisulfide 1AC2
1730 C3H7NO dimethylformamide 1A'Cs
1731 C3H7NO Propanamide 1A'C1
1732 C2H3OC2H5 Ethene, ethoxy- 1AC1
1733 C4H8O Cyclobutanol 1A'C1
1734 C4H8O Furan, tetrahydro- 1AC2
1735 C4H8O Furan, tetrahydro-   
1736 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1737 CH3COCH2CH3 2-Butanone 1A'Cs
1738 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1739 CHOCH2CH2CH3 Butanal 1A'Cs
1740 C4H8S Thiophene, tetrahydro- 1AC1
1741 C3H8O2 1,3-Propanediol 1A1C1
1742 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1743 C3H8O2 Methane, dimethoxy- 1AC2
1744 C3H8O2 Methane, dimethoxy- 1A1C2v
1745 C3H8O2 Propylene glycol 1AC1
1746 C3H8S2 1,3-Propanedithiol 1A1C1
1747 C4H10O 1-Butanol 1A'Cs
1748 C4H10O 1-Butanol 1AC1
1749 C4H10O 1-Propanol, 2-methyl- 1AC1
1750 C4H10O 2-Butanol, (.+/-.)- 1AC1
1751 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1752 C4H10O Ethoxy ethane 1A1C2v
1753 C4H10O Methyl propyl ether 1AC1
1754 C4H10O Methyl propyl ether 1AC1
1755 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1756 C2H5SC2H5 Diethyl sulfide 1A1C2v
1757 C4H9SH 1-Butanethiol   
1758 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1759 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1760 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1761 FNO3 Fluorine nitrate 1A'Cs
1762 ClONO2 Chlorine nitrate 1A'Cs
1763 BrONO2 Bromine nitrate 1A'Cs
1764 TiCl4 Titanium tetrachloride 1A1Td
1765 ClO4- perchlorate anion 1A1Td
1766 BF4- tetrafluoroboron anion 1A1Td
1767 ClFO3 Perchloryl fluoride 1A1Cs
1768 SO2F2 Sulfuryl fluoride 1A1C2v
1769 SO2Cl2 Sulfuryl chloride 1A1C2v
1770 F3NO Nitrogen trifluoride oxide 1A1C3v
1771 F3PO Phosphoryl fluoride 1A1C3v
1772 Cl3PO Phosphoryl chloride 1A1C3v
1773 CF4 Carbon tetrafluoride 1A1Td
1774 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1775 SiF4 Silicon tetrafluoride 1A1Td
1776 CF2Cl2 difluorodichloromethane 1A1C2v
1777 TiF4 Titanium tetrafluoride 1A1Td
1778 CFCl3 Trichloromonofluoromethane 1A1C3v
1779 CF3Br Bromotrifluoromethane 1A1C3v
1780 GeF4 Germanium tetrafluoride 1A1Td
1781 CCl4 Carbon tetrachloride 1A1Td
1782 CCl4+ Carbon tetrachloride cation 2T1Td
1783 CCl4+ Carbon tetrachloride cation 2B1C2v
1784 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1785 SiCl4 Silane, tetrachloro- 1A1Td
1786 CBrCl2F bromodichlorofluoromethane   
1787 CBrCl3 Methane, bromotrichloro- 1A1C3v
1788 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1789 GeCl4 Germanium Tetrachloride 1A1Td
1790 CBr2ClF dibromochlorofluoromethane   
1791 CBr2Cl2 dibromodichloromethane 1A1C2v
1792 CFBr3 fluorotribromomethane 1A1C3v
1793 CBr3Cl tribromochloromethane 1A1C3v
1794 CBr4 Carbon tetrabromide 1A1Td
1795 SiBr4 Silicon tetrabromide 1A1Td
1796 GeBr4 Germanium tetrabromide   
1797 ClOF3 Chlorine trifluoride oxide 1A'Cs
1798 SF4 Sulfur tetrafluoride 1A1C2v
1799 SeF4 Selenium tetrafluoride   
1800 SCl4 Sulfur tetrachloride   
1801 C2HF3 Trifluoroethylene 1A'Cs
1802 C2HF3+ Trifluoroethylene cation 2A"Cs
1803 CHClCCl2 Trichloroethylene 1A'Cs
1804 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1805 HClO4 perchloric acid 1ACs
1806 HSO3F Fluorosulfonic acid 1AC1
1807 CF3OH trifluoromethanol 1A'Cs
1808 CH2ClCCCl 1,3-dichloropropyne   
1809 CHClCCHCl 1,3-dichloroallene   
1810 CHCl2CCH 3,3-dichloropropyne   
1811 CHCl2CHO dichloroacetaldehyde 1AC1
1812 CHCl2CHO dichloroacetaldehyde   
1813 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1814 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1815 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1816 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1817 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1818 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1819 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1820 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1821 SiCl3CH3 methyltrichlorosilane 1A1C3v
1822 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1823 NH3BCl3 Amminetrichloroboron   
1824 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1825 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1826 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1827 CH2FCH2CH2F 1,3-difluoropropane   
1828 CH2FCH2CH2F 1,3-difluoropropane   
1829 CH2FCH2CH2F 1,3-difluoropropane   
1830 CH2ClCH2CH2Cl 1,3-dichloropropane   
1831 CH2ClCH2CH2Cl 1,3-dichloropropane   
1832 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1833 SiCl2(CH3)2 dichlorodimethylsilane 1A1C2v
1834 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1835 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1836 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1837 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1838 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1839 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1840 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1841 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1842 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1843 C4H9F 1-fluorobutane   
1844 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1845 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1846 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1847 C2H2N2O Furazan   
1848 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1849 NH3BF3 Amminetrifluoroboron 1A1C3v
1850 C6H2 hexatriyne 1ΣgD∞h
1851 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1852 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1853 C6H4 Benzyne 1A1C2v
1854 C6H5 phenyl 2A1C2v
1855 C6H5- phenyl anion 1A1C2v
1856 C6H6 Prismane   
1857 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1858 C6H6 2,4-Hexadiyne 1A1'D3h
1859 C6H6 Benzene 1A1gD6h
1860 C6H6 Benzvalene 1A1C2v
1861 C6H6 Dewar Benzene   
1862 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1863 C6H6 Trimethylenecycopropane 1A'D3h
1864 C6H6+ Benzene cation   
1865 C6H6+ Benzene cation 2B1gD2h
1866 C6H7+ benzene, protonated 1A1C2v
1867 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1868 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1869 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1870 C6H8 1,3-Cyclohexadiene 1AC2
1871 C6H8 1,4-Cyclohexadiene 1AgC2v
1872 C6H8 3-Methylenecyclopentene 1AC1
1873 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1874 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1875 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1876 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1877 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1878 C6H10 1,4-Hexadiene, (E)- 1AC1
1879 C6H10 1,4-Hexadiene, (Z)- 1AC1
1880 C6H10 1,5-Hexadiene 1AgC2
1881 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1882 C6H10 1-Hexyne 1A'Cs
1883 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1884 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1885 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1886 C6H10 2-Hexyne 1A'C1
1887 C6H10 3-Hexyne 1A1C2v
1888 C6H10 3-Hexyne 1AC2
1889 C6H10 cyclohexene 1AC2
1890 C6H10 Cyclopentene, 1-methyl- 1AC1
1891 C6H10 Cyclopentene, 3-methyl- 1AC1
1892 C6H10 Cyclopentene, 4-methyl- 1AC1
1893 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1894 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1895 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1896 C6H12 (E)-3-methylpent-2-ene 1AC1
1897 C6H12 (E)-hex-3-ene 1AGCi
1898 C6H12 (Z)-3-methylpent-2-ene 1AC1
1899 C6H12 (Z)-hex-3-ene 1AC2
1900 C6H12 2,3-dimethylbut-1-ene 1A'C2
1901 C6H12 2,3-dimethyl-but-2-ene 1AC1
1902 C6H12 3-methylenepentane 1AC1
1903 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1904 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1905 C6H12 Cyclohexane 1A1gChair
1906 C6H12 Cyclohexane 1Atwist boat
1907 C6H12 Cyclopentane, methyl- 1AC1
1908 C6H12 Ethylcyclobutane 1AC1
1909 C6H12 hex-1-ene 1A'Cs
1910 C6H14 Butane, 2,2-dimethyl- 1A'C1
1911 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1912 C6H14 Hexane 1AgC2h
1913 C6H14 Pentane, 2-methyl- 1AC1
1914 C6H14 Pentane, 3-methyl- 1A'Cs
1915 C4N2 2-Butynedinitrile 1ΣgD∞h
1916 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1917 C4H2N2 Fumaronitrile 1AgC2h
1918 C2H2N4 sym-tetrazine 1AgD2h
1919 C3H3N3 1,3,5-Triazine 1A1'D3h
1920 C4H4N2 1,3-Diazine 1A1C2v
1921 C4H4N2 Pyrazine 1AgD2h
1922 C4H4N2 Pyridazine 1A1C2v
1923 C4H4N2 Succinonitrile 1AgC2h
1924 C4H4N2 Succinonitrile   
1925 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1926 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1927 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1928 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1929 C5H5N E-2,4-pentadienenitrile   
1930 C5H5N Pyridine 1A1C2v
1931 B3N3H6 borazine 1A1'D3h
1932 C6H6 Fulvene 1A1C2v
1933 C5H6N+ Pyridinium 1A1C2v
1934 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1935 C5H7N (E)-2-Pentenenitrile 1A'Cs
1936 C5H7N (E)-3-Pentenenitrile 1AC1
1937 C5H7N (Z)-2-Pentenenitrile 1AC1
1938 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1939 C5H7N Cyclobutanecarbonitrile 1A'Cs
1940 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1941 C5H9N Butanenitrile, 2-methyl- 1AC1
1942 C5H9N Pentanenitrile 1A'Cs
1943 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1944 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1945 C5H11N Cyclopentanamine 1A'Cs
1946 C5H11N Piperidine 1A'NH equatorial
1947 C4H12N2 1,2-Butanediamine 1AC1
1948 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1949 Li2CO3 Lithium Carbonate 1A1C2v
1950 Na2CO3 Sodium Carbonate 1A1C2v
1951 C2O4-- oxalate anion 1AgD2h
1952 MgSO4 Magnesium Sulfate 1A1C2v
1953 N2O4 Dinitrogen tetroxide 1AgD2d
1954 C3H2O3 vinylene carbonate   
1955 C2H2O4 Oxalic Acid 1AgC2h
1956 C4H4O2 2(5H)-Furanone   
1957 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1958 C2H4N2O2 Oxalamide 1AgC2h
1959 C2H4N2S2 Ethanedithioamide 1AGC2h
1960 C2H4N2S2 Ethanedithioamide 1AC2
1961 C2H4CO3 Ethylene carbonate 1A1C2v
1962 C2H4CO3 Ethylene carbonate 1AC2
1963 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1964 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1965 C2H4O4 Formic acid dimer 1AGC2h
1966 C4H5NO 3-Methylisoxazole 1AC1
1967 C4H5NO Isoxazole, 5-methyl- 1AC1
1968 C4H5NS 4-Methylthiazole 1AC1
1969 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1970 C5H6O 2H-Pyran   
1971 C5H6O 3-Methylfuran 1A'Cs
1972 C5H6O Pentadienal   
1973 C5H6S Thiophene, 2-methyl- 1A'Cs
1974 C5H6S Thiophene, 3-methyl- 1A'Cs
1975 C4H6O2 γ–Butyrolactone 1AC1
1976 C4H6O2 2,3-Butanedione 1AgC2h
1977 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1978 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1979 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1980 C4H6OS Vinyl sulfoxide 1A'Cs
1981 CH6N4S Carbonothioic dihydrazide 1AC2
1982 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1983 C2H6N2O2 Dimethylnitroamine 1AC1
1984 C3H6O3 1,3,5-Trioxane 1A1C1
1985 C3H6S3 1,3,5-Trithiane 1A1C3v
1986 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1987 C4H7NO 2-Pyrrolidinone 1AC1
1988 C4H7NO Ethoxyacetonitrile 1A'Cs
1989 C4H7NO Methacrylamide 1AC1
1990 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1991 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1992 C3H7ONO Propyl nitrite 1A'Cs
1993 C3H7ONO Propyl nitrite 1AC1
1994 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1995 CH3CH(NH2)COOH Alanine 1AC1
1996 CH3NHCH2COOH Sarcosine 1AC1
1997 NH2CH2CH2COOH β–alanine 1AC1
1998 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1999 C5H8O Cyclopentanone 1AC2
2000 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2001 C5H8O Methyl cyclopropyl ketone 1A'Cs
2002 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2003 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2004 NH2CONHC2H5 Urea, ethyl- 1AC1
2005 C4H8O2 1,3-Dioxane 1A'Cs
2006 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2007 C4H8O2 1,4-Dioxane 1AgC2h
2008 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2009 C4H8O2 Ethyl acetate 1A'Cs
2010 C4H8O2 Ethyl acetate 1A'Cs
2011 C4H8OS s-Ethyl thioacetate 1AC1
2012 C3H8O3 1,2,3-Propanetriol 1AC1
2013 C3H8O2S (Methylsulfonyl)ethane 1AC1
2014 C4H9NO Butanamide 1AC1
2015 C4H9NO Propanamide, 2-methyl- 1AC1
2016 C5H10O 2-Butanone, 3-methyl- 1AC1
2017 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2018 C5H10O 2-methylbutyraldehyde 1AC1
2019 C5H10O 2-Pentanone 1A'Cs
2020 C5H10O 3-Pentanone 1A1C2v
2021 C5H10O Cyclopentanol 1AC1
2022 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2023 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2024 C5H10S 3-Ethylthio-1-propene 1A'C1
2025 C5H10S Cyclopentanethiol 1AC1
2026 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2027 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2028 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2029 C4H10O2 1,3-Butanediol 1AC1
2030 C4H10O2 1,4-Butanediol 1AgC2h
2031 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2032 C4H10OS Diethyl sulfoxide 1AC1
2033 C4H10S2 1,4-Butanedithiol 1AgC2h
2034 C4H11NO Diethylhydroxylamine 1A'Cs
2035 C5H12O 1-Butanol, 2-methyl- 1AC1
2036 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2037 C5H12O 1-Pentanol 1A'Cs
2038 C5H12O 2-Butanol, 3-methyl- 1AC1
2039 C5H12O 2-Pentanol 1AC1
2040 C5H12O 3-Pentanol 1AC1
2041 C5H12O Butane, 1-methoxy- 1A'Cs
2042 C5H12O Propane, 1-ethoxy- 1A'Cs
2043 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2044 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2045 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2046 C5H12S 1-Pentanethiol 1A'C1
2047 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2048 C5H12S 2-Butanethiol, 2-methyl- 1AC1
2049 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2050 C5H12S Butane, 1-(methylthio)- 1A'Cs
2051 C5H12S Ethyl propyl sulfide 1A'Cs
2052 C5H12S Propane, 2-(ethylthio)- 1A'C1
2053 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2054 C4F2 difluorobutadiyne   
2055 ClCOClCO Oxalyl chloride 1AGC2h
2056 CF3CN Acetonitrile, trifluoro- 1A1C3v
2057 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
2058 B2F4 Diboron tetrafluoride 1AGD2h
2059 B2Cl4 Diboron tetrachloride 1A1D2
2060 C2F4 Tetrafluoroethylene 1AgD2h
2061 C2F4+ Tetrafluoroethylene cation 2B3uD2h
2062 C2ClF3 Ethene, chlorotrifluoro-   
2063 CF2CCl2 difluorodichloroethylene 1A1C2v
2064 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2065 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2066 C2FCl3 fluorotrichloroethene   
2067 C2Cl4 Tetrachloroethylene 1AgD2h
2068 C2Br4 tetrabromoethene   
2069 CF3OF Trifluoromethylhypofluorite 1A'Cs
2070 SiF5- silicon pentafluoride anion   
2071 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2072 PF5 Phosphorus pentafluoride 1A1'D3h
2073 AsF5 Arsenic pentafluoride 1A1'D3h
2074 PCl5 Phosphorus pentachloride 1A1'C4v
2075 SF5 Sulfur pentafluoride 2A1C4v
2076 SF5+ pentafluoro sulfur cation 1A1'D3h
2077 BrF5 bromine pentafluoride 1A1C4v
2078 ClF5 chlorinepentafluoride 1A1C4v
2079 CF3CHO trifluoroacetaldehyde 1A'Cs
2080 CCl3CHO trichloroacetaldehyde 1A'Cs
2081 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2082 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2083 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2084 CHF2CHF2 1,1,2,2-tetrafluoroethane   
2085 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2086 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2087 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2088 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2089 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2090 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2091 CF3COOH trifluoroacetic acid 1A'Cs
2092 C4H3ClO Furan, 2-chloro 1A'Cs
2093 C4H3ClO Furan,3-chloro 1A'Cs
2094 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2095 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2096 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2097 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2098 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- 1AC2
2099 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2100 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2101 C5H11Cl Pentane, 1-chloro- 1A'Cs
2102 C4H8O2 Butanoic acid 1AC1
2103 C6H5CH2 benzyl radical 2B1Cs
2104 C7H7 cycloheptatrienyl radical 2A2C2v
2105 C7H7+ cycloheptatrienyl cation 1A1'D7h
2106 C7H8 cycloheptatriene   
2107 C7H8 Norbornadiene 1A1C2v
2108 C7H8 Quadricyclane   
2109 C7H14 cycloheptane 1AC2
2110 C7H16 2-methylhexane 1AC1
2111 C7H16 3-methylhexane 1AC1
2112 C7H16 heptane 1A1C2v
2113 CH(CN)3 tricyanomethane   
2114 HN=C=C(CN)2 Dicyanoketenimine   
2115 C6H7N 2-Methylpyridine 1A'Cs
2116 C6H5NH2 aniline 1A'Cs
2117 C6H15N triethylamine 1AC3
2118 N2O5 Dinitrogen pentoxide 1A'Cs
2119 C4H2O3 Maleic Anhydride 1A1C2v
2120 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2121 C5H4O2 furfural 1A'OCCO cis
2122 C5H4O2 furfural 1A'OCCO trans
2123 C6H5O phenoxy radical 2B1C2v
2124 C5H5NO 2(1H)-Pyridinone 1A'Cs
2125 C5H5NO 2(3H)-Pyridinone 1ACs
2126 C5H5NO 2(5H)-Pyridinone 1A'Cs
2127 C5H5NO 2-Pyridinol 1A'Cs
2128 C5H5NO 3(2H)-Pyridinone 1A'Cs
2129 C5H5NO 3(4H)-Pyridinone 1A'C1
2130 C5H5NO 3(6H)-Pyridinone 1A'Cs
2131 C5H5NO 3-Pyridinol 1A'Cs
2132 C5H5NO 4(1H)-Pryidinone 1A'Cs
2133 C5H5NO 4(3H)-Pryidinone 1A'Cs
2134 C5H5NO 4-Pyridinol 1A'Cs
2135 C6H5OH phenol 1A'Cs
2136 C6H6O 2,5-Cyclohexadienone 1A1C2v
2137 C6H5SH Benzenethiol   
2138 HO2CCHNH2CH2OH Serine 1AC1
2139 C5H8O2 Acetylacetone 1AC2
2140 C7H10 Norbornene   
2141 CH(C2H3)3 trivinyl methane   
2142 C6H10O cyclohexanone 1A'Cs
2143 C6H12O hexanal 1A'Cs
2144 C6H12O Oxepane   
2145 C3H7OC3H7 di-n-propyl ether 1A1C2v
2146 C3H7OC3H7 di-n-propyl ether 1AC2
2147 F2CCCF2 tetrafluoroallene   
2148 CF3COO- trifluoro acetate anion 1A'Cs
2149 CF3COF trifluoroacetyl fluoride 1A'Cs
2150 CF3COCl trifluoroacetyl chloride 1A'Cs
2151 PF6 Hexafluorophosphate neutral 2B2C2v
2152 PF6- Hexafluorophosphate ion 1A1GOh
2153 SF6 Sulfur Hexafluoride 1A1GOh
2154 SeF6 Selenium hexafluoride 1A1GOh
2155 SF5Cl sulfur chloropentafluoride 1A1C4v
2156 CF3CHF2 pentafluoroethane 1A'Cs
2157 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2158 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2159 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro-   
2160 CCl3CHCl2 pentachloroethane   
2161 C8H6 Calicene 1A1C2v
2162 C6H5CCH phenylacetylene 1A1C2v
2163 C8H8 cyclooctatetraene 1A1D2d
2164 C6H5CH2CH3 Ethylbenzene 1A'Cs
2165 CH3C6H4CH3 paraxylene 1AgC2h
2166 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2167 C8H16 cyclooctane 1A1D4d
2168 C8H16 cyclooctane   
2169 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2170 C8H18 Octane 1AGC2h
2171 C6H5CN phenyl cyanide 1A1C2v
2172 C6H12N2 Triethylenediamine 1A1'D3h
2173 C4O4-- squarate dianion   
2174 S4N4 Tetrasulfur tetranitride   
2175 S8 Octasulfur 1A1D4d
2176 C6H4O2 parabenzoquinone 1AgD2h
2177 C6H5CHO benzaldehyde 1A'Cs
2178 C5H9NO2 Proline 1AC1
2179 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2180 C4F4 tetrafluorcyclobutadiene 1AGC2h
2181 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2182 CF3CF2Cl pentafluorochloroethane 1A'Cs
2183 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2184 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane   
2185 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2186 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2187 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane   
2188 C2F6 hexafluoroethane 1A1gD3d
2189 C2Cl6 hexachloroethane 1A1gD3d
2190 C6H4F2 metadifluorobenzene 1A1C2v
2191 C6H4F2 1,4-difluorobenzene 1AgD2h
2192 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2193 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2194 C6H4Cl2 1,4-dichlorobenzene   
2195 C6H5NO nitrosobenzene 1A'Cs
2196 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2197 C9H20 Nonane 1A1C2v
2198 C(CN)4 tetracyanomethane 1A1Td
2199 C3H3N3O3 cyanuric acid 1A1'D3h
2200 C6H5NO2 Nitrobenzene 1A1C2v
2201 C6H5COOH benzoic acid 1A'Cs
2202 CH3COC6H5 acetophenone 1AC1
2203 CH3COC6H5 acetophenone 1A'Cs
2204 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2205 C3F6 hexafluoropropene   
2206 C6H3F3 Benzene trifluoride 123 1A1C2v
2207 C8H18O 1-Octanol   
2208 C10H8 naphthalene 1AgD2h
2209 C10H10 bullvalene   
2210 C6N4 Tetracyanoethylene 1AGD2h
2211 C6N4- tetracyanoethylene anion 2B2GD2h
2212 C4F6 perfluorobutadiene 1AgC2h
2213 C4F6 perfluorobutadiene 1AC2
2214 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2215 C3F8 perfluoropropane 1A1C2v
2216 Fe(CO)5 Iron pentacarbonyl 1A1C4v
2217 Fe(CO)5 Iron pentacarbonyl 1A1'D3h
2218 Fe(C5H5)2 ferrocene 1A1'D5h
2219 B12H12-- Dodecahydrododecaborate(2-)   
2220 B12H12-- Dodecahydrododecaborate(2-)   
2221 C12H8 biphenylene 1AgD2h
2222 C12H10 biphenyl 1AD2
2223 C12H10 Heptalene 1AC2
2224 C6H12O6 Inositol 1A1GD3d
2225 C6F6 hexafluorobenzene 1A1GD6h
2226 S2F10 disulphur decafluoride   
2227 C13H10 Fluorene   
2228 C14H14 Bibenzyl 1AC2
2229 C12H10N2 azobenzene 1AGC2h
2230 C6H5COC6H5 benzophenone 1A1C2v
2231 C6H5COC6H5 benzophenone 1AC2
2232 C18H12 Tetracene   
2233 C19H16 Triphenylmethane 1AC3
2234 C24H12 Coronene 1A1GD6h

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H+ Hydrogen atom cation h+  
5 He- Helium atom anion he-  
6 Li Lithium atom li  
7 Li+ Lithium atom cation li+  
8 Na Sodium atom na  
9 Na- Sodium atom anion na-  
10 Na+ Sodium atom cation na+  
11 K- Potassium atom anion k-  
12 K+ Potassium atom cation k+  
13 Cu Copper atom cu  
14 Cu- Copper atom anion cu-  
15 Cu+ Copper atom cation cu+  
16 KH+ Potassium hydrogen cation kh+  
17 Be Beryllium atom be  
18 Be- Beryllium atom anion be-  
19 Be+ Beryllium atom cation be+  
20 Mg Magnesium atom mg  
21 Mg- Magnesium atom anion mg-  
22 Mg+ Magnesium atom cation mg+  
23 Ca Calcium atom ca  
24 Ca- Calcium atom anion ca-  
25 Ca+ Calcium atom cation ca+  
26 Zn Zinc atom zn  
27 Zn- Zinc atom anion zn-  
28 Zn+ Zinc atom cation zn+  
29 CaH+ Calcium monohydride cation cah+  
30 B Boron atom b  
31 B- Boron atom anion b-  
32 B+ Boron atom cation b+  
33 Sc Scandium atom sc  
34 Sc+ Scandium cation sc+  
35 C- Carbon atom anion c-  
36 C+ Carbon atom cation c+  
37 Si Silicon atom si  
38 Si+ Silicon atom cation si+  
39 Ti Titanium atom ti  
40 Ti- Titanium atom anion ti-  
41 Ti+ Titanium atom cation ti+  
42 Sn Tin atom sn  
43 Sn+ Tin cation sn+  
44 SnH4 Stannane snh4  
45 N- Nitrogen atom anion n-  
46 N+ Nitrogen atom cation n+  
47 P- Phosphorus atom anion p-  
48 P+ Phosphorus atom cation p+  
49 V Vanadium atom v  
50 Sb Antimony atom sb  
51 SbH Antimony monohydride sbh  
52 SbH3 Stibine sbh3  
53 O- Oxygen atom anion o-  
54 O+ Oxygen atom cation o+  
55 Cr Chromium atom cr  
56 Te Tellurium atom te  
57 Te+ Tellurium atom cation te+  
58 TeH Telluryl radical teh  
59 H2Te Hydrogen Telluride h2te  
60 Mn Manganese atom mn  
61 I Iodine atom iodine  
62 I- Iodine atom anion iodine-  
63 I+ Iodine atom cation iodine+  
64 HI Hydrogen iodide hi  
65 HI+ Hydrogen iodide cation hi+  
66 H2I+ Iodonium h2i+  
67 Ne- Neon atom anion ne-  
68 Ne+ Neon atom cation ne+  
69 Ar Argon atom ar  
70 Ar- Argon atom anion ar-  
71 Ar+ Argon atom cation ar+  
72 Fe Iron atom fe  
73 Xe Xenon atom xe  
74 XeH+ Xenon, protonated xeh+  
75 Co Cobalt atom cobalt  
76 NaK Sodium Potassium nak  
77 K2 Potassium diatomic k2  
78 AlP Aluminum monophosphide alp  
79 SbN Antimony nitride sbn  
80 NH3NH3 Ammonia Dimer nh3nh3  
81 KO Potassium monoxide ko  
82 KO+ Potassium monoxide cation ko+  
83 TeO Tellurium monoxide teo  
84 Te2 Tellurium diatomic te2  
85 KF Potassium Fluoride kf  
86 KCl Potassium Chloride kcl  
87 LiI Lithium Iodide lii  
88 NaI Sodium Iodide nai  
89 KI Potassium Iodide ki  
90 AlI Aluminum monoiodide ali  
91 SbF Antimony monofluoride sbf  
92 SbCl Antimony monochloride sbcl  
93 IO Iodine monoxide io  
94 IF Iodine monofluoride if  
95 ICl Iodine monochloride icl  
96 IBr Iodine monobromide ibr  
97 I2 Iodine diatomic i2  
98 I2+ Iodine diatomic cation i2+  
99 HOI Hypoiodous acid hoi  
100 CH3I methyl iodide ch3i  
101 SiH3I Silyl Iodide sih3i  
102 SCTe Carbon sulfide Telluride scte  
103 TeO2 Tellurium Dioxide teo2  
104 CS2H+ Carbon disulfide, protonated cs2h+  
105 NH3CHO+ Formamide, N-Protonated nh3cho+  
106 H2OCH3OH water methanol dimer h2och3oh  
107 ICN Cyanogen iodide icn  
108 INO Nitrosyl iodide ino  
109 I3- triiodide i3-  
110 HFCO formyl fluoride hfco  
111 HFCO+ formyl fluoride cation hfco+  
112 CH2FI fluoroiodomethane ch2fi  
113 CH2ClI chloroiodomethane ch2cli  
114 CH2BrI bromoiodomethane ch2bri  
115 CH2I2 Diiodomethane ch2i2  
116 C2H3I Vinyl iodide c2h3i  
117 C2H5I Ethyl iodide c2h5i  
118 KrF2 Krypton difluoride krf2  
119 XeF2 Xenon difluoride xef2  
120 As(CH3)3 trimethyl arsine tmas  
121 TeO3 Tellurium trioxide teo3  
122 CH3SCH2CH3 Ethane, (methylthio)- etsme  
123 SbF3 Antimony Trifluoride sbf3  
124 SbCl3 Antimony Trichloride sbcl3  
125 NI3 Nitrogen triiodide ni3  
126 PI3 Phosphorus triiodide pi3  
127 IF3 iodone trifluoride if3  
128 CHF2I difluoroiodomethane chf2i  
129 CHFClI fluorochloroiodomethane chfcli  
130 CHCl2I dichloroiodomethane chcl2i  
131 CHI3 Iodoform chi3  
132 CH2CFCH3 2-fluoropropene 2fpro  
133 C5H5 cyclopentadienyl radical c5h5  
134 C5H8 1-pentyne a1pentyne  
135 CH2CHCH2CN Allylcyanide ch2chch2cn  
136 C4H6O Furan, 2,3-dihydro- furan23h  
137 C4H6O Furan, 2,5-dihydro- furan25h  
138 C4H10O+ 1-Butanol cation butanol1+  
139 CF3I trifluoroiodomethane cf3i  
140 CCl3I trichloroiodomethane ccl3i  
141 CFClBrI fluorochlorobromoiodomethane cfclbri  
142 CF2I2 difluorodiiodomethane cf2i2  
143 CCl2I2 dichlorodiiodomethane ccl2i2  
144 CBr3I tribromoiododmethane cbr3i  
145 CI4 tetraiodomethane ci4  
146 SiI4 silicon tetraiodide sii4  
147 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
148 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
149 CH3CHFCH2CH3 2-fluorobutane butaf2  
150 XeF4 Xenon tetrafluoride xef4  
151 C6H6 3,4-Dimethylenecyclobutene cb34m  
152 C6H12 (E)-2-Hexene e2hexene  
153 C6H12 (Z)-hex-2-ene z2hexene  
154 C5H6O 2-methylfuran furan2m  
155 C4H6O2 Crotonic Acid crot  
156 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
157 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
158 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
159 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
160 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
161 NH2COOC2H5 Urethane urethane  
162 C5H10O Pentanal pal  
163 SbCl5 Antimony pentachloride sbcl5  
164 IF5 pentafluoroiodine if5  
165 C7H12 Norbornane nor  
166 C6H13N 2-Methylpiperidine pip2m  
167 C6H13N cyclohexanamine cham  
168 C6H6O 2,4-Cyclohexadienone c24599573  
169 C4H8O2S Sulfolane sulfolane  
170 C6H5F Fluorobenzene bzf  
171 C6H5Cl chlorobenzene bzcl  
172 C6H5Br bromobenzene bzbr  
173 C8H6 benzocyclobutadiene bcbd  
174 C8H6 Pentalene pentalene  
175 C6H5CHCH2 Styrene styrene  
176 CH3C6H4CH3 meta-xylene mxylene  
177 C4H4N2O2 Uracil uracil  
178 C6H5OCH3 Anisole anisole  
179 C6H12O2 Methyl pivalate c598981  
180 C6H12O2 Hexanoic acid hexa  
181 IF7 Iodine heptafluoride if7  
182 C6H4F2 orthodifluorobenzene odfb  
183 C9H8 Indene indene  
184 C9H12 n-propyl benzene prbz  
185 C5H4N4 purine purine  
186 C8H7N Indole indole  
187 C10H8 Azulene azu  
188 C10H16 adamantane adamantane  
189 C10H22 Decane decane  
190 C12H8 Acenaphthylene acenaph  
191 C14H10 Anthracene anth  
192 C14H10 Phenanthrene phenanthrene  
193 C16H10 Pyrene pyrene  
194 C60 Buckminsterfullerene c60