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List of which calculations are completed at BLYP /cc-pVTZ

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
4 D2 Deuterium diatomic 1ΣgD∞h
5 H2 Hydrogen diatomic 1ΣgD∞h
6 H2- hydrogen diatomic anion 2Σu+D∞h
7 H2+ Hydrogen cation 2Σg+D∞h
8 HD Deuterium hydride 1ΣgD∞h
9 H3+ hydrogen trimer cation 1A1'D3h
10 He Helium atom 1SKh
11 He Helium atom   
12 He- Helium atom anion 2SKh
13 He+ Helium atom cation 2SKh
14 HeH+ Helium hydride cation 1ΣC∞v
15 He2+ helium diatomic cation 2ΣuD∞h
16 Li Lithium atom 2SKh
17 Li- Lithium atom anion 1SKh
18 Li+ Lithium atom cation 1SKh
19 Na Sodium atom 2SKh
20 Na- Sodium atom anion 1SKh
21 Na+ Sodium atom cation 1SKh
22 LiH Lithium Hydride 1ΣC∞v
23 LiH- lithium hydride anion 2ΣC∞v
24 LiH+ lithium hydride cation 2ΣC∞v
25 NaH sodium hydride 1ΣC∞v
26 NaH- sodium hydride anion 2ΣC∞v
27 NaH+ sodium hydride cation 2ΣC∞v
28 Be Beryllium atom 1SKh
29 Be- Beryllium atom anion 2PKh
30 Be+ Beryllium atom cation 2SKh
31 Mg Magnesium atom 1SKh
32 Mg- Magnesium atom anion 2PKh
33 Mg+ Magnesium atom cation 2SKh
34 Ca Calcium atom 1SKh
35 BeH beryllium monohydride 2ΣC∞v
36 BeH- berylium monohydride anion 1ΣC∞v
37 BeH+ beryllium monohydride cation 1ΣC∞v
38 MgH magnesium monohydride 2ΣC∞v
39 MgH- magnesium monohydride anion 1ΣC∞v
40 MgH+ magnesium monohydride cation 1ΣC∞v
41 CaH Calcium monohydride 2ΣC∞v
42 CaH+ Calcium monohydride cation 2ΣC∞v
43 TiH Titanium monohydride 4ΦC∞v
44 ZnH+ Zinc, protonated   
45 BeH2+ Beryllium dihydride cation 2ΣC∞v
46 BeH2+ Beryllium dihydride cation 2ΣuD∞h
47 BeH2+ Beryllium dihydride cation   
48 MgH2 magnesium dihydride 1ΣgD∞h
49 B Boron atom 2PKh
50 B Boron atom 4PKh
51 B- Boron atom anion 3PKh
52 B+ Boron atom cation 1SKh
53 Al Aluminum atom 2PKh
54 Al- Aluminum atom anion 3PKh
55 Al+ Aluminum atom cation 1SKh
56 Sc Scandium atom 2DKh
57 Sc+ Scandium cation 3DKh
58 Ga Gallium atom 2P 
59 Ga- Gallium atom anion 3POh
60 Ga+ Gallium atom cation 1S 
61 BH Boron monohydride 1ΣC∞v
62 BH Boron monohydride 3ΠC∞v
63 BH- boron monohydride anion 2ΠC∞v
64 BH- boron monohydride anion 4ΣC∞v
65 BH+ boron monohydride cation 2ΣC∞v
66 AlH aluminum monohydride 1ΣC∞v
67 AlH- aluminum monohydride anion 2ΠC∞v
68 AlH+ aluminum monohydride cation 2ΣC∞v
69 ScH Scandium monohydride 1ΣC∞v
70 ScH+ Scandium monohydride cation 2ΣC∞v
71 GaH Gallium monohydride 1ΣC∞v
72 GaH+ Gallium monohydride cation 2ΣC∞v
73 BH2 boron dihydride 2A1C2v
74 BH2- boron dihydride anion 3B1C2v
75 BH2- boron dihydride anion 1A1C2v
76 BH2+ Boron dihydride cation 1ΣgD∞h
77 AlH2 aluminum dihydride 2A1C2v
78 AlH2- aluminum dihydride anion 1A1C2v
79 AlH2+ aluminum dihydride cation 1ΣgD∞h
80 BH3 boron trihydride 1A1'D3h
81 BH3- boron trihydride anion 2A2"D3h
82 BH3+ boron trihydride cation 2E'D3h
83 BH3+ boron trihydride cation 2B2C2v
84 BH3+ boron trihydride cation  C2v
85 AlH3 aluminum trihydride 1A1'D3h
86 AlH3- aluminum trihydride anion 2A2"D3h
87 AlH3- aluminum trihydride anion  C3v
88 AlH3+ aluminum trihydride cation 2ED3h
89 AlH3+ aluminum trihydride cation 2A1C2v
90 ScH3 Scandium trihydride 1A1'D3h
91 ScH3 Scandium trihydride 1A1C3v
92 GaH3 Gallium trihydride 1A1'D3h
93 BH4 borohydride 2B2C2v
94 BH4- borohydride anion 1A1Td
95 AlH4- Aluminum tetrahydride anion 1A1Td
96 C Carbon atom 3P0Kh
97 C Carbon atom 3P1Kh
98 C- Carbon atom anion 4SKh
99 C- Carbon atom anion 2DKh
100 C+ Carbon atom cation 2PKh
101 Si Silicon atom 3PKh
102 Si Silicon atom 1SKh
103 Si- Silicon atom anion 4SKh
104 Si+ Silicon atom cation 2PKh
105 Ge Germanium atom 3PKh
106 Ge- Germanium anion 4SKh
107 Ge+ Germanium cation 2PKh
108 CH Methylidyne 2Π1/2C∞v
109 CH Methylidyne 4Σ-C∞v
110 CH- methylidyne anion 3ΣC∞v
111 CH+ Methylidyne cation 1ΣC∞v
112 SiH Silylidyne 2ΠC∞v
113 SiH- silicon monohydride anion 3ΣC∞v
114 SiH+ silicon monohydride cation 1ΣC∞v
115 GeH germylidene 2ΠC∞v
116 GeH+ Germaniun monohyrdide cation 1ΣC∞v
117 CH2 Methylene 3B1C2v
118 CH2 Methylene 3ΣGD∞h
119 CH2 Methylene 1A1C2v
120 CH2- methylene anion 2B1C2v
121 CH2+ methylene cation 2A1C2v
122 CH2+ methylene cation 2ΠD∞h
123 SiH2 silicon dihydride 1A1C2v
124 SiH2 silicon dihydride 3B1C2v
125 SiH2- silicon dihydride anion 2B1C2v
126 SiH2+ silicon dihydride cation 2A1C2v
127 GeH2 germylene 1A1C2v
128 GeH2- germylene anion 2B1C2v
129 CH3 Methyl radical 2A1D3h
130 CH3- methyl anion 1A1C3v
131 CH3+ methyl cation 1A1'D3h
132 SiH3 Silyl radical 2A1C3v
133 SiH3- Silyl anion 1A1C3v
134 SiH3+ Silyl cation 1A1'D3h
135 GeH3 Germyl radical 2A1C3v
136 GeH3+ germyl cation 1A1'D3h
137 CD4 methane-d4 1A1Td
138 CH2D2 methane-d2 1A1C2v
139 CH3D methane-d 1A1C3v
140 CH4 Methane 1A1Td
141 CH4- Methane anion 2A1Td
142 CH4- Methane anion 2A1C3v
143 CH4+ Methane cation 2B1C2v
144 CH4+ Methane cation 2T2Td
145 CH4+ Methane cation 2B2D2d
146 CHD3 methane-d3 1A1C3v
147 SiH2D2 silane-d2   
148 SiH4 Silane 1A1Td
149 GeH4 Germane 1A1Td
150 SiH5+ Silane, protonated   
151 N Nitrogen atom 4SKh
152 N- Nitrogen atom anion 3SKh
153 N+ Nitrogen atom cation 3PKh
154 P Phosphorus atom 4SKh
155 P- Phosphorus atom anion 3PKh
156 P+ Phosphorus atom cation 3PKh
157 V Vanadium atom 4FKh
158 V+ Vanadium atom cation 5DKh
159 As Arsenic atomic 4SKh
160 As- Arsenic anion 3PKh
161 As+ Arsenic cation 3PKh
162 NH Imidogen 3Σ-C∞v
163 NH Imidogen 1Σ+C∞v
164 NH- Imidogen anion 2ΠC∞v
165 NH+ imidogen cation 2ΠC∞v
166 PH phosphorus monohydride 3Σ-C∞v
167 PH phosphorus monohydride 1ΔC∞v
168 PH- phosphorus monohydride anion 2ΠC∞v
169 PH+ phosphorus monohydride cation 2ΠC∞v
170 AsH Arsenic monohydride 3ΣC∞v
171 AsH Arsenic monohydride 1ΣC∞v
172 AsH+ Arsenic monohydride cation 2ΠC∞v
173 ND2 Amidogen-d2 2B1C2v
174 NH2 Amino radical 2B1C2v
175 NH2- amino anion 1A1C2v
176 NH2+ Amino cation 3B1C2v
177 NH2+ Amino cation 1A1C2v
178 PH2 Phosphino radical 2B1C2v
179 PH2- Phosphino anion 1A1C2v
180 PH2+ Phosphino cation 1A1C2v
181 AsH2 Arsenic dihydride 2A1C2v
182 AsH2+ Arsenic dihydride cation 1A1C2v
183 ND3 Ammonia-d3 1A1C3v
184 NH3 Ammonia 1A1C3v
185 NH3- Ammonia anion 2A1C3v
186 NH3+ ammonia cation 2A2"D3h
187 PH3 Phosphine 1A1C3v
188 PH3+ Phosphine cation 2A1C3v
189 AsH3 Arsine 1A1C3v
190 AsH3+ Arsine cation 2A1C3v
191 AsH4+ Arsonium   
192 NH4 Ammonium radical   
193 NH4+ ammonium cation 1A1Td
194 PH4 Phosphoranyl radical   
195 PH4+ phosphonium cation   
196 O Oxygen atom 3SKh
197 O- Oxygen atom anion 2PKh
198 O+ Oxygen atom cation 4SKh
199 S Sulfur atom 3PKh
200 S Sulfur atom   
201 S- Sulfur atom anion 2PKh
202 S+ Sulfur atom cation 4SKh
203 Se Selenium atom 3PKh
204 Se- Selenium atom anion 2PKh
205 Se+ Selenium atom cation 4SKh
206 DO Hydroxyl-d 2ΠC∞v
207 OH Hydroxyl radical 2ΠC∞v
208 OH- hydroxide anion 1ΣC∞v
209 OH+ hydoxyl cation 3ΣC∞v
210 OH+ hydoxyl cation 1ΣC∞v
211 DS Mercapto-d 2ΠC∞v
212 HS Mercapto radical 2ΠC∞v
213 HS- mercapto anion 1ΣC∞v
214 HS+ sulfur monohydride cation 3ΣC∞v
215 CrH Chromium hydride 6ΣC∞v
216 CrH+ Chromium hydride cation 5ΣC∞v
217 HSe Selenium monohydride 2ΠC∞v
218 HSe- selenium monohydride anion 1ΣC∞v
219 HSe+ selenium monohydride cation 3ΣC∞v
220 HSe+ selenium monohydride cation 1ΣC∞v
221 D2O Deuterium oxide 1A1C2v
222 H2O Water 1A1C2v
223 H2O- water anion 2A1C2v
224 H2O- water anion 2A'Cs
225 H2O+ water cation 2B1C2v
226 HDO Water-d1 1A1C2v
227 D2S Hydrogen sulfide-d2 1A1C2v
228 H2S Hydrogen sulfide 1A1C2v
229 H2S- Hydrogen sulfide anion 2A'Cs
230 H2S+ Hydrogen sulfide cation 2B1C2v
231 H2Se Hydrogen selenide 1A1C2v
232 H2Se+ Hydrogen selenide cation 2B1C2v
233 H3O+ hydronium cation 1A1C3v
234 H3S+ Sulfonium cation 1A1C3v
235 H3Se+ Hydrogen Selenide, protonated 1A1C3v
236 F Fluorine atom 2PKh
237 F- Fluorine atom anion 1SKh
238 F+ Fluorine atom cation 3SKh
239 F+ Fluorine atom cation 1DKh
240 Cl Chlorine atom 2PKh
241 Cl- Chlorine atom anion 1SKh
242 Cl+ Chlorine atom cation 3PKh
243 Cl+ Chlorine atom cation 1DKh
244 Br Bromine atom 2PKh
245 Br- Bromine atom anion 1SKh
246 Br+ Bromine atom cation 3PKh
247 DF Hydrofluoric acid-d 1ΣC∞v
248 HF Hydrogen fluoride 1ΣC∞v
249 HF- hydrogen fluoride anion 2ΣC∞v
250 HF+ hydrogen fluoride cation 2ΠC∞v
251 DCl Hydrochloric acid-d 1ΣC∞v
252 HCl Hydrogen chloride 1ΣC∞v
253 HCl- hydrogen chloride anion 2ΣC∞v
254 HCl+ hydrogen chloride cation 2ΠC∞v
255 HBr hydrogen bromide 1ΣC∞v
256 HBr- hydrogen bromide anion 2ΣC∞v
257 HBr+ hydrogen bromide cation 2ΠC∞v
258 H2F+ dihydrogen fluoride cation 1A1C2v
259 H2Cl+ dihydrogen monochloride cation 1A1C2v
260 H2Br+ protonated hydrogen bromide 2A1C2v
261 Ne Neon atom 1SKh
262 Ne Neon atom   
263 Ne- Neon atom anion 2SKh
264 Ne+ Neon atom cation 2PKh
265 Ar Argon atom 1SKh
266 Ar- Argon atom anion 2SKh
267 Ar+ Argon atom cation 2PKh
268 Kr Krypton atom 1SKh
269 Kr+ Krypton cation 2PKh
270 HeLi+ Helium Lithium cation   
271 NeH neon hydrogen 2ΣC∞v
272 NeH+ neon hydrogen cation 1ΣC∞v
273 ArH+ Argon hydride cation 1ΣC∞v
274 KrH+ Protonated Krypton 1ΣC∞v
275 H2Ar H2 Ar dimer 1ΣC∞v
276 Li2 Lithium diatomic 1ΣgD∞v
277 Li2- lithium diatomic anion 2ΣuD∞h
278 NaLi lithium sodium 1ΣC∞v
279 NaLi- lithium sodium anion 2ΣC∞v
280 NaLi+ lithium sodium cation 2ΣC∞v
281 Na2 Sodium diatomic 1ΣgD∞h
282 Na2- sodium diatomic anion 2ΣuD∞h
283 Na2+ sodium diatomic cation 2ΣgD∞h
284 LiBe Lithium Beryllium 2ΣC∞v
285 LiMg Lithium magnesium 2ΣC∞v
286 NaBe Sodium Beryllium 2ΣC∞v
287 NaMg Sodium Magnesium 2ΣC∞v
288 Be2 Beryllium diatomic 1ΣgD∞h
289 Be2 Beryllium diatomic 3ΠgD∞h
290 Be2- Beryllium diatomic anion 2ΠuD∞h
291 Be2+ Beryllium diatomic cation 2ΣuD∞h
292 BeMg Beryllium Magnesium 1ΣC∞v
293 Mg2 Magnesium diatomic 1ΣgD∞h
294 Mg2- magnesium diatomic anion 2ΠUD∞h
295 Mg2+ magnesium diatomic cation 2ΣuD∞h
296 Ca2 Calcium diatomic 1ΣGD∞h
297 LiB Lithium boride 3ΠC∞v
298 LiAl Lithium Aluminum   
299 NaAl Sodium aluminum 1ΣC∞v
300 BeB Beryllium monoboride 2ΠC∞v
301 B2 Boron diatomic 3ΣgD∞h
302 B2 Boron diatomic 1ΣgD∞h
303 B2 Boron diatomic 5ΣuD∞h
304 B2- Boron diatomic anion 4ΣgD∞h
305 B2+ Boron diatomic cation 2ΠD∞h
306 BAl Boron Aluminum 3ΣC∞v
307 Al2 Aluminum diatomic 3ΣgD∞h
308 Al2 Aluminum diatomic 1ΣgD∞h
309 Al2- aluminum diatomic anion 4ΣgD∞h
310 Al2+ aluminum diatomic cation 2ΣgD∞h
311 BGa Boron Gallium 3ΣC∞v
312 AlGa Aluminum Gallium 3ΣC∞v
313 AlGa Aluminum Gallium 1ΣC∞v
314 Ga2 Gallium diatomic 3Piu 
315 HBBH Diborane(2) 3ΣGD∞h
316 LiBH4 Lithium borohydride 1A1C3v
317 B2H4 Diborane(4) D2d 1A1D2d
318 HBHHBH Diborane(4) C2V 1A1C2v
319 B2H6 Diborane 1AgD2h
320 B2H6+ Diborane cation   
321 Al2H6 dialane 1AGD2h
322 Ga2H6 digallane 1AGD2h
323 LiC Lithium Carbide 4ΣC∞v
324 BeC Beryllium Carbide 3Σ-C∞v
325 BeC Beryllium Carbide   
326 CaC Calcium monocarbide   
327 BC boron monocarbide 4Σ-C∞v
328 BC boron monocarbide 2ΠC∞v
329 BC- boron monocarbide anion 3ΠuC∞v
330 BC- boron monocarbide anion 1Σg+C∞v
331 BC+ boron monocarbide cation 3ΣC∞v
332 BC+ boron monocarbide cation 1ΣC∞v
333 AlC Aluminum carbide 4ΣC∞v
334 BSi Boron silicide 4ΣC∞v
335 BSi Boron silicide 2ΣC∞v
336 C2 Carbon diatomic 1Σg+D∞h
337 C2 Carbon diatomic 3ΠuD∞h
338 C2- carbon diatomic anion 2ΣgD∞h
339 C2+ carbon diatomic cation 4ΣgD∞h
340 C2+ carbon diatomic cation 2ΠD∞h
341 SiC silicon monocarbide 3ΣC∞v
342 SiC silicon monocarbide 1ΣC∞v
343 SiC- silicon monocarbide anion 2ΣgC∞v
344 SiC+ silicon monocarbide cation 2ΠC∞v
345 Si2 Silicon diatomic 3ΣgD∞h
346 Si2 Silicon diatomic 1ΣgD∞h
347 Si2- silcon diatomic anion 2ΣgD∞h
348 Si2+ silcon diatomic cation 2ΠD∞h
349 GeC Germanium monocarbide 1ΣC∞v
350 GeC Germanium monocarbide   
351 SiGe Silicon Germanium   
352 Ge2 Germanium diatomic 3ΣgD∞h
353 C2H Ethynyl radical 2ΣC∞v
354 C2H Ethynyl radical   
355 C2H- Ethynyl anion 1ΣC∞v
356 C2H+ Ethynyl cation 3ΠC∞v
357 C2H+ Ethynyl cation 1A'Cs
358 C2H+ Ethynyl cation 1ΣC∞v
359 C2H2 Acetylene 1ΣgD∞h
360 C2H2+ acetylene cation 2ΠuD∞h
361 C2H2+ acetylene cation   
362 CCH2 vinylidene 1A1C2v
363 CCH2 vinylidene 3B2C2v
364 H2CC- vinylidene anion   
365 HCCH- acetylene anion   
366 HCCH- acetylene anion   
367 Si2H2 disilyne   
368 Si2H2 disilyne   
369 Si2H2 disilyne   
370 Si2H2 disilyne   
371 CH3Li methyl lithium 1A1C3v
372 CH2BH methyleneborane 1A1C2v
373 C2H3 vinyl 2A'Cs
374 C2H3- vinyl anion 1A'Cs
375 C2H3+ vinyl cation 1A1C2V bridging H
376 C2H3+ vinyl cation 1A1C2V HCCH2
377 C2H4 Ethylene 1AgD2h
378 C2H4- Ethylene anion 2B2gD2h
379 C2H4- Ethylene anion 2AgC2h
380 C2H4+ Ethylene cation 2B3uD2h
381 C2H4+ Ethylene cation 2B3D2
382 CH3CH methylmethylene 3A"Cs
383 CH2SiH2 silaethylene 1A1C2v
384 Si2H4 Disilene   
385 Si2H4 Disilene   
386 Si2H4 Disilene   
387 CH3BH2 methylborane 1A'Cs
388 C2H5 Ethyl radical 2A'Cs
389 C2H5- Ethyl anion 1A'Cs
390 C2H5+ Ethyl cation 1A1C2v
391 C2H6 Ethane 1A1gD3d
392 C2H6 Ethane 1A1'D3h
393 C2H6+ ethane cation 2BgC2h
394 C2H6+ ethane cation 2AgCi
395 CH3SiH3 methyl silane 1A1C3
396 Si2H6 disilane 1EuD3d
397 GeH3CH3 methyl germane 1A1C3v
398 C2H7+ Ethane, protonated 1AC2
399 LiN Lithium Nitride 3ΣC∞v
400 LiN Lithium Nitride 1ΣC∞v
401 LiN+ Lithium Nitride cation 4ΣC∞v
402 LiP Lithium monophosphide   
403 LiP Lithium monophosphide   
404 BeN Beryllium mononitride 4ΣC∞v
405 BeN Beryllium mononitride 2ΠC∞v
406 BeN- Beryllium mononitride anion 1ΣC∞v
407 BeN+ Beryllium mononitride cation 3ΣC∞v
408 BeN+ Beryllium mononitride cation 1ΣC∞v
409 MgN Magnesium Nitride   
410 MgN Magnesium Nitride   
411 BN- boron nitride anion 2ΣC∞v
412 AlN- aluminum mononitride anion 2ΣC∞v
413 AlN+ aluminum mononitride cation 2ΠC∞v
414 BP Boron monophosphide 3ΠC∞v
415 BP Boron monophosphide 1ΣC∞v
416 AlP Aluminum monophosphide 3ΣC∞v
417 AlP Aluminum monophosphide 3ΠC∞v
418 AlP Aluminum monophosphide 1ΣC∞v
419 GaN Gallium mononitride 3ΠC∞v
420 GaN Gallium mononitride 1ΣC∞v
421 GaP Gallium monophosphide 3ΣC∞v
422 GaP Gallium monophosphide 1ΣC∞v
423 GaAs Gallium arsenide 3Π 
424 GaAs Gallium arsenide 1Σ 
425 BN boron nitride 3ΠC∞v
426 BN boron nitride 1ΣC∞v
427 BN+ boron nitride cation 2ΠC∞v
428 AlN Aluminum nitride 3ΠiC∞v
429 AlN Aluminum nitride 1ΣC∞v
430 CN Cyano radical 2ΣC∞v
431 CN- cyanide anion 1ΣC∞v
432 CN+ Cyano cation 1ΣC∞v
433 CP Carbon monophosphide 2ΣC∞v
434 CP- carbon monophosphide anion 1ΣC∞v
435 CP+ carbon monophosphide cation 3ΣC∞v
436 CP+ carbon monophosphide cation 1ΣC∞v
437 SiN Silicon nitride 2ΣC∞v
438 SiN- silicon mononitride anion 1ΣC∞v
439 SiN+ silicon mononitride cation 3ΠC∞v
440 SiP Silicon monophosphide 2ΠC∞v
441 SiP- Silicon monophosphide anion 1ΣC∞v
442 SiP+ Silicon monophosphide cation 3ΣC∞v
443 SiP+ Silicon monophosphide cation 1ΣC∞v
444 N2 Nitrogen diatomic 1ΣgD∞h
445 N2 Nitrogen diatomic   
446 N2- nitrogen diatomic anion 2ΠgD∞h
447 N2+ diatomic nitrogen cation 2ΣgD∞h
448 PN Phosphorus mononitride 1ΣC∞v
449 PN- phosphorus nitride anion 2ΠC∞v
450 PN+ phosphorus nitride cation 2ΠC∞v
451 P2 Phosphorus diatomic 1ΣgD∞h
452 P2- phosphorus diatomic anion 2ΠgD∞h
453 P2+ phosphorus diatomic cation 2ΠUD∞h
454 AsN Arsenic mononitride 1ΣC∞v
455 AsP Arsenic monophosphide 1ΣC∞v
456 As2 Arsenic diatomic 1ΣgD∞h
457 HNB hydrogen nitrogen boron 2ΣC∞v
458 HNC hydrogen isocyanide 1ΣC∞v
459 HCN Hydrogen cyanide 1ΣC∞v
460 HCN- Hydrogen cyanide anion 2A'Cs
461 HCN+ hydrogen cyanide cation 2ΠC∞v
462 HNC+ hydrogen isocyanide cation   
463 HCP Phosphaethyne 1ΣC∞v
464 HCP+ Phosphaethyne cation   
465 NNH Dinitrogen monohydride 2A'Cs
466 NNH+ Dinitrogen monohydride cation 1ΣC∞v
467 HPO Hydrogen phosphorus oxide 1A'Cs
468 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
469 LiNH2 lithium amide   
470 HBNH Boranimine 1ΣC∞v
471 CNH2 Aminomethylidyne radical 2B2C2v
472 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
473 H2CN Dihydrogen cyanide radical 2B2C2v
474 H2CN+ hydrocyanonium cation 1A1C2v
475 HCNH methyleneazane 2A'CS cis
476 HCNH methyleneazane 2A'CS trans
477 HCNH+ N-protonated HCN 1ΣC∞v
478 H2NN Isodiazene   
479 N2H2 (E)-diazene 1AgC2h
480 N2H2 (Z)-Diazene 1A1C2v
481 N2H2+ trans-diazene cation 2AGC2h
482 CH2NH Methanimine 1A'Cs
483 CH2NH+ Methanimine cation   
484 CHNH2 aminomethylene   
485 CHNH2+ Aminocarbene cation   
486 CH2PH Phosphaethene 1A'Cs
487 BH2NH2 Boranamine   
488 CH2NH2+ methyleneamine cation 1A1C2v
489 N2H4 Hydrazine 1AC2
490 N2H4+ hydrazine cation 2AGC2h
491 P2H4 Diphosphine 1AC2
492 CH3NH2 methyl amine 1A'Cs
493 CH3NH2+ methyl amine cation 2A'Cs
494 CH3PH2 Methyl phosphine 1A'Cs
495 SiH3NH2 Silane, amino   
496 N2H5+ protonated hydrazine 1A'Cs
497 BH3PH3 borane phosphine   
498 BH3NH3 borane ammonia 1A1C3v
499 CH3NH3 methyl ammonium radical 2A1C3v
500 CH3NH3+ protonated methylamine 1A1C3v
501 CH3PH3+ methyl phosphine, protonated 1A1C3v
502 NH3NH3 Ammonia Dimer 1AgC2h
503 NH3NH3 Ammonia Dimer 1A'Cs
504 N2H7+ ammonia ammonium dimer   
505 LiO lithium oxide 2ΣC∞v
506 LiO- lithium oxide anion 1ΣC∞v
507 LiO- lithium oxide anion 3ΣC∞v
508 LiO+ lithium oxide cation 3ΣC∞v
509 LiO+ lithium oxide cation 1ΣC∞v
510 LiS Lithium monosulfide 2ΠC∞v
511 LiS+ Lithium sulfide cation 3ΣC∞v
512 NaO sodium monoxide 2ΣC∞v
513 NaO- sodium oxide anion 1ΣC∞v
514 NaO+ sodium oxide cation 3ΣC∞v
515 NaS Sodium sulfide 2ΠC∞v
516 LiSe Lithium monoselenide   
517 BeO beryllium oxide 1ΣC∞v
518 BeO- Beryllium monoxide anion 2ΣC∞v
519 BeO+ Beryllium monoxide cation 2ΠC∞v
520 MgO- magnesium oxide anion 2ΣC∞v
521 MgO+ magnesium oxide cation 2ΠC∞v
522 CaO Calcium monoxide 1ΣC∞v
523 MgS- magnesium sulfide anion 2ΣC∞v
524 MgS+ magnesium sulfide cation 2ΠC∞v
525 CaS Calcium sulfide 1ΣC∞v
526 ZnS Zinc sulfide 1Σ+C∞v
527 BeS- Beryllium monosulfide anion 2ΣC∞v
528 BeS+ Beryllium monosulfide cation 2ΠC∞v
529 BO boron monoxide 2ΣC∞v
530 BO- boron monoxide anion 1ΣC∞v
531 AlO Aluminum monoxide 2ΣC∞v
532 AlO- Aluminum monoxide anion 1ΣC∞v
533 AlO+ aluminum monoxide cation 1ΣC∞v
534 BS boron sulfide 2ΣC∞v
535 BS- boron monosulfide anion 1ΣC∞v
536 BS+ boron monosulfide cation 1ΣC∞v
537 AlS Aluminum sulfide 2ΣC∞v
538 AlS- aluminum monosulfide anion 1ΣC∞v
539 AlS+ aluminum monosulfide cation 1ΣC∞v
540 ScO Scandium monoxide 2ΣC∞v
541 GaO Gallium monoxide 2ΣC∞v
542 GaS Gallium monosulfide   
543 BO+ boron monoxide cation 1ΣC∞v
544 CO Carbon monoxide 1ΣC∞v
545 CO Carbon monoxide 3ΠC∞v
546 CO- carbon monoxide anion 2ΠC∞v
547 CO+ carbon monoxide cation 2ΣC∞v
548 CS carbon monosulfide 1ΣC∞v
549 CS- carbon monosulfide anion 2ΠC∞v
550 CS+ carbon monosulfide cation 2ΣC∞v
551 SiO Silicon monoxide 1ΣC∞v
552 SiO- silicon monoxide anion 2ΠC∞v
553 SiO+ silicon monoxide cation 2ΣC∞v
554 SiS silicon monosulfide 1ΣC∞v
555 SiS- silicon monosulfide anion 2ΠC∞v
556 SiS+ silicon monosulfide cation 2ΣC∞v
557 TiO Titanium monoxide 3ΔC∞v
558 CSe Carbon monoselenide 1ΣC∞v
559 CSe- Carbon monoselenide anion 2ΠC∞v
560 CSe+ Carbon monoselenide cation 2ΣC∞v
561 GeO Germanium monoxide 1ΣC∞v
562 GeO+ Germanium monoxide cation 2ΣC∞v
563 GeS Germanium monosulfide 1ΣC∞v
564 SiSe Silicon Monoselenide   
565 SiSe+ Silicon Monoselenide cation   
566 GeSe Germanium monoselenide   
567 NO Nitric oxide 2ΠC∞v
568 NO- nitric oxide anion 3ΣC∞v
569 NO- nitric oxide anion 1ΔC∞v
570 NO+ nitric oxide cation 1ΣC∞v
571 NS Mononitrogen monosulfide 2ΠC∞v
572 NS- nitrogen sulfide anion 3ΣC∞v
573 NS- nitrogen sulfide anion 1ΣC∞v
574 NS+ nitrogen sulfide cation 1ΣC∞v
575 PO Phosphorus monoxide 2ΠC∞v
576 PO- phosphorus monoxide anion 3ΣC∞v
577 PO+ phosphorus monoxide cation 1ΣC∞v
578 PS phosphorus sulfide 2ΣC∞v
579 PS- phosphorus monosulfide anion 3ΣC∞v
580 PS- phosphorus monosulfide anion 1ΣC∞v
581 PS+ phosphorus monosulfide cation 1ΣC∞v
582 VO Vanadium monoxide 4Σ- 
583 AsO Arsenic monoxide 2ΠC∞v
584 NSe Nitrogen monoselenide 2ΠC∞v
585 AsS Arsenic monosulfide 2ΠC∞v
586 PSe Phosphorus monoselenide 2ΠC∞v
587 AsSe Arsenic monoselenide 2ΠC∞v
588 O2 Oxygen diatomic 3ΣgD∞h
589 O2 Oxygen diatomic 1ΔgD∞h
590 O2- oxygen diatomic anion 2ΠD∞h
591 O2-- dioxygen dianion   
592 O2+ diatomic oxygen cation 2ΠgD∞h
593 SO Sulfur monoxide 3ΣC∞v
594 SO Sulfur monoxide 1ΣC∞v
595 SO- sulfur monoxide anion 2ΠC∞v
596 SO+ sulfur monoxide cation 2ΠC∞v
597 S2 Sulfur diatomic 3ΣgD∞h
598 S2 Sulfur diatomic 1ΣD∞h
599 S2- sulfur diatomic anion 2ΠD∞h
600 S2+ sulfur diatomic cation 2ΠD∞h
601 SeO Selenium monoxide 3ΣC∞v
602 SeO Selenium monoxide 1?C∞v
603 SeO- selenium monoxide anion 2ΠC∞v
604 SeO+ selenium monoxide cation 2ΠC∞v
605 SeS Selenium monosulfide 3ΣC∞v
606 SeS- selenium monosulfide anion 2ΠC∞v
607 SeS+ selenium monosulfide cation 2ΠC∞v
608 Se2 Selenium diatomic 3ΣgD∞h
609 Se2 Selenium diatomic 1Σg+D∞h
610 Se2- selenium diatomic anion 2ΠD∞h
611 Se2+ selenium diatomic cation 2ΠgD∞h
612 LiOH lithium hydroxide 1ΣC∞v
613 BeOH beryllium monohydroxide 2A'Cs
614 BeOH beryllium monohydroxide 2ΣC∞v
615 HBO Boron hydride oxide 1ΣC∞v
616 HBS hydrogen boron sulfide 1ΣC∞v
617 COH Hydroxymethylidyne   
618 COH+ Carbon Monoxide, protonated 1ΣC∞v
619 HCO Formyl radical 2A'Cs
620 HCO- formyl anion 1A'Cs
621 HCO+ Formyl cation 1ΣC∞v
622 HCS Thioformyl radical 2A'Cs
623 HCS- Thioformyl anion 1A'Cs
624 HCS+ Thioformyl cation 1ΣC∞v
625 HNO Nitrosyl hydride 1A'Cs
626 HNO- Nitrosyl hydride anion 2A"Cs
627 HNO+ Nitrosyl hydride cation 2A'Cs
628 NOH Hydroxyimidogen 3A"Cs
629 NOH+ O-protonated nitric oxide 2A'Cs
630 HNS Sulfur imide 1A'Cs
631 HNS- Sulfur imide anion 2ACs
632 HO2 Hydroperoxy radical 2A"Cs
633 HO2- Hydroperoxy anion 1A'Cs
634 HO2+ Hydroperoxy cation 3A"Cs
635 HO2+ Hydroperoxy cation 1A'Cs
636 HSO+ Sulfur Monoxide, S-protonated   
637 SOH Sulfur Hydroxide   
638 SOH+ Sulfur Monoxide, protonated   
639 HS2 Thiosulfeno radical 2A"Cs
640 H2CO Formaldehyde 1A1C2v
641 H2CO- formaldehyde anion 2A'Cs
642 H2CO- formaldehyde anion   
643 H2CO+ formaldehyde cation 2B2C2v
644 HOCH hydroxycarbene 1A'CS trans
645 HOCH hydroxycarbene 1A'CS cis
646 H2CS Thioformaldehyde 1A1C2v
647 H2CS- thioformaldehyde anion   
648 H2CS- thioformaldehyde anion   
649 H2CS+ thioformaldehyde cation 2B2C2v
650 H2CSe Selenoformaldehyde   
651 H2NO nitroxide 2B1C2v
652 H2NO nitroxide 2A'Cs
653 H2O2 Hydrogen peroxide 1AC2
654 H2O2 Hydrogen peroxide 1AgC2h
655 H2O2+ Hydrogen peroxide cation 2BgC2h
656 H2O2+ Hydrogen peroxide cation 2A1C2v
657 H2OO water oxide   
658 HOSH hydrogen thioperoxide   
659 H2S2 Disulfane 1AC2
660 H2S2+ hydrogen disulfide cation 2BgC2h
661 H2Se2 hydrogen diselenide   
662 CH2OH Hydroxymethyl radical 2AC1
663 CH2OH+ hydroxymethyl cation 1A'Cs
664 CH3O Methoxy radical 2A'C1
665 CH3O- methoxy anion 1A1C3v
666 CH3O+ Methoxy cation 3A1C3v
667 H2CSH+ Thioformaldehyde, protonated 1A'Cs
668 NH2OH hydroxylamine 1A'Cs
669 NH2OH+ Hydroxylamine cation   
670 NH3O Ammonia Oxide 1A1C3v
671 H2POH Phosphinous acid 1A1'CS trans
672 H2POH Phosphinous acid 1A1'CS cis
673 H3PO Phosphine oxide 1A1C3v
674 NH2SH Thiohydroxylamine   
675 NH2SH Thiohydroxylamine   
676 NH3S sulfidoazane   
677 H3O2+ hydrogen peroxide, protonated 1A'Cs
678 CH3OH Methyl alcohol 1A'Cs
679 CH3OH- Methyl alcohol anion 2A'Cs
680 CH3OH- Methyl alcohol anion 2A'CS eclipsed
681 CH3OH+ Methyl alcohol cation 2A"Cs
682 CH3OH+ Methyl alcohol cation 2AC1
683 CH3SH Methanethiol 1A'Cs
684 CH3SH+ Methanethiol cation 2A"Cs
685 SiH3OH silanol   
686 CH3SeH Methane selenol 1A'Cs
687 NH2OH2+ protonated hydroxylamine   
688 NH3OH+ N-protonated hydroxylamine   
689 H2OH2O water dimer 1A'Cs
690 CH3OH2+ Methanol, protonated 1A'Cs
691 CH3SH2+ protonated methylsulfide 1A'Cs
692 H5O2+ Dihydroxonium ion 1AC2
693 LiF lithium fluoride 1ΣC∞v
694 LiCl lithium chloride 1ΣC∞v
695 LiCl- lithium chloride anion 2ΣC∞v
696 LiCl+ lithium chloride cation 2ΠC∞v
697 NaF sodium fluoride 1ΣC∞v
698 NaF- sodium fluoride anion 2ΣC∞v
699 NaF+ sodium fluoride cation 2ΣC∞v
700 NaCl Sodium Chloride 1ΣC∞v
701 NaCl- sodium chloride anion 2ΣC∞v
702 NaCl+ sodium chloride cation 2ΠC∞v
703 LiBr Lithium Bromide 1ΣC∞v
704 LiBr- lithium bromide anion 2ΣC∞v
705 LiBr+ lithium bromide cation 2ΠC∞v
706 NaBr Sodium Bromide 1ΣC∞v
707 NaBr- sodium bromide anion 2ΣC∞v
708 NaBr+ sodium bromide cation 2ΠC∞v
709 LiF- lithium fluoride anion 2ΣC∞v
710 LiF+ lithium fluoride cation 2ΠC∞v
711 BeF- Beryllium monofluoride anion 1ΣC∞v
712 BeF+ Beryllium monofluoride cation 1ΣC∞v
713 MgF- magnesium fluoride anion 1ΣC∞v
714 MgF+ magnesium fluoride cation 1ΣC∞v
715 MgCl- magnesium monochloride anion 1ΣC∞v
716 MgCl+ magnesium monochloride cation 1ΣC∞v
717 TiCl Titanium Monochloride 4ΣC∞v
718 ZnF Zinc monofluoride 2ΣC∞v
719 CaBr Calcium monobromide   
720 BeCl- beryllium monochloride anion 1ΣC∞v
721 BeCl+ beryllium monochloride cation 1ΣC∞v
722 BF Boron monofluoride 1ΣC∞v
723 BF- Boron monofluoride anion 2ΠC∞v
724 BF+ Boron monofluoride cation 2ΣC∞v
725 AlF Aluminum monofluoride 1Σ+C∞v
726 AlF- Aluminum monofluoride anion 2ΠC∞v
727 AlF+ Aluminum monofluoride cation 2ΣC∞v
728 BCl boron monochloride 1ΣC∞v
729 BCl- boron monochloride anion 2ΠC∞v
730 BCl+ boron monochloride cation 2ΣC∞v
731 AlCl Aluminum monochloride 1ΣC∞v
732 AlCl- aluminum monochloride anion 2ΠC∞v
733 AlCl+ aluminum monochloride cation 2ΣC∞v
734 ScF Scandium monofluoride 1ΣC∞v
735 BBr Boron monobromide 1ΣC∞v
736 GaF Gallium monofluoride 1ΣC∞v
737 GaF+ Gallium monofluoride cation 2ΣC∞v
738 AlBr Aluminum monobromide   
739 GaCl Gallium monochloride 1ΣGC∞v
740 GaCl+ Gallium monochloride cation 2ΣC∞v
741 GaBr Gallium monobromide   
742 CF Fluoromethylidyne 2ΠC∞v
743 CF- carbon monofluoride anion 3ΣC∞v
744 CF- carbon monofluoride anion 1ΣC∞v
745 CF+ carbon monofluoride cation 1ΣC∞v
746 CCl carbon monochloride 2ΠC∞v
747 CCl- carbon monochloride anion 3ΣC∞v
748 CCl+ carbon monochloride cation 1ΣC∞v
749 SiF silicon monofluoride 2ΠC∞v
750 SiF- silicon monofluoride anion 3ΣC∞v
751 SiF+ silicon monofluoride cation 1ΣC∞v
752 SiCl Clorosilylidyne 2ΠC∞v
753 SiCl- silicon monochloride anion 3ΣC∞v
754 SiCl+ silicon monochloride cation 1ΣC∞v
755 CBr Carbon monobromide 2ΠC∞v
756 GeF Germanium monofluoride 2ΠC∞v
757 GeF+ Germanium monofluoride cation 1ΣC∞v
758 GeCl Germanium monochloride 2ΠC∞v
759 GeCl+ Germanium monochloride cation   
760 SiBr Silicon monobromide 2ΠC∞v
761 SiBr+ Silicon monobromide cation   
762 NF nitrogen fluoride 3ΣC∞v
763 NF nitrogen fluoride 1ΣC∞v
764 NF- nitrogen monofluorine anion 2ΠC∞v
765 NF+ nitrogen monofluoirde cation 2ΠC∞v
766 NCl nitrogen monochloride 3ΣC∞v
767 NCl nitrogen monochloride 1ΣC∞v
768 NCl- nitrogen monochloride anion 2ΠC∞v
769 NCl+ nitrogen monochloride cation 2ΠC∞v
770 PF phosphorus monofluoride 3ΣC∞v
771 PF phosphorus monofluoride 1ΔC∞v
772 PF- phosphorus monofluoride anion 2ΠC∞v
773 PF+ phosphorus monofluoride cation 2ΠC∞v
774 PCl phosphorus chloride 3ΣC∞v
775 PCl phosphorus chloride 1ΣC∞v
776 PCl- phosphorus monochloride anion 2ΠC∞v
777 PCl+ phosphorus monochloride cation 2ΠC∞v
778 AsF Arsenic monofluoride 3ΣC∞v
779 AsF Arsenic monofluoride 1ΔC∞v
780 NBr nitrogen monobromide 3Σ-C∞v
781 AsCl Arsenic monochloride 3ΣC∞v
782 PBr Phosphorus monobromide   
783 FO Oxygen monofluoride 2ΠC∞v
784 FO- flourine oxide anion 1ΣC∞v
785 FO+ fluorine monoxide cation 3ΣC∞v
786 ClO Monochlorine monoxide 2ΠC∞v
787 ClO- chlorine monoxide anion 1ΣC∞v
788 ClO+ chlorine monoxide cation 3ΣC∞v
789 ClO+ chlorine monoxide cation 1ΣC∞v
790 SF Monosulfur monofluoride 2ΠC∞v
791 SF- sulfur monofluoride anion 1ΣC∞v
792 SF+ sulfur monofluoride cation 3ΣC∞v
793 SF+ sulfur monofluoride cation 1ΣC∞v
794 SCl sulfur monochloride 2ΠC∞v
795 SCl- sulfur monochloride anion 1ΣC∞v
796 SCl+ sulfur monochloride cation 3ΣgC∞v
797 SCl+ sulfur monochloride cation 1ΣC∞v
798 BrO Bromine monoxide 2ΠC∞v
799 BrO- Bromine monoxide anion 1ΣC∞v
800 BrO+ Bromine monoxide cation   
801 SeF Selenium monofluoride 2ΠC∞v
802 SBr Sulfur monobromide radical   
803 SBr+ Sulfur monobromide cation   
804 SeCl Selenium monochloride 2ΠC∞v
805 SeBr Selenium monobromide   
806 BrCl Bromine monochloride 1ΣC∞v
807 F2 Fluorine diatomic 1ΣgD∞h
808 F2- flourine diatomic anion 2ΣuD∞h
809 F2+ flourine diatomic cation 2ΠgD∞h
810 ClF Chlorine monofluoride 1Σ+C∞v
811 ClF- clorine monofluoride anion 2ΣC∞v
812 ClF+ clorine monofluoride cation 2ΠC∞v
813 Cl2 Chlorine diatomic 1ΣgD∞h
814 Cl2- chlorine diatomic anion 2ΣuD∞h
815 Cl2+ chlorine diatomic cation 2ΠgD∞h
816 BrF Bromine monofluoride 1ΣC∞v
817 BrF- bromine fluoride anion 2ΣC∞v
818 BrF+ bromine fluoride cation 2ΠC∞v
819 BrCl- bromine chloride anion 2ΣC∞v
820 BrCl+ bromine chloride cation 2ΠC∞v
821 Br2 Bromine diatomic 1ΣgD∞h
822 Br2- bromine diatomic anion 2ΣuD∞h
823 Br2+ bromine diatomic cation 2ΠgD∞h
824 HCF Fluoromethylene 1A'Cs
825 HCF Fluoromethylene 3A"Cs
826 HCCl Chloromethylene 1A'Cs
827 HCCl Chloromethylene 3A"Cs
828 HSiF fluorosilylene   
829 HSiCl Chlorosilylene   
830 HSiBr monobromosilylene   
831 CHBr bromomethylene 1A'Cs
832 CHBr bromomethylene 3A"Cs
833 HOF Hypofluorous acid 1A'Cs
834 DOCl Hypochlorous acid-d 1A'Cs
835 HOCl hypochlorous acid 1A'Cs
836 HOCl+ hypochlorous acid cation   
837 HOBr Hypobromous acid 1A'Cs
838 HOBr+ Hypobromous acid cation 2A"Cs
839 F2H+ Fluorine, protonated 1A'Cs
840 FHF- Hydrogen difluoride anion 1ΣgD∞h
841 ClFH+ Chlorine fluoride, F-protonated   
842 FClH+ Chlorine fluoride, Cl-protonated   
843 Cl2H+ Chlorine, protonated 1A'Cs
844 CH2Br bromomethyl radical 2A'Cs
845 CH2Br bromomethyl radical   
846 CH2F fluoromethyl radical 2ACs
847 CH2F+ fluoromethyl cation   
848 CH2Cl+ chloromethyl cation   
849 CH2Cl chloromethyl radical 2A'Cs
850 CH2Cl chloromethyl radical 2B1C2v
851 NH2F monofluoroamine 1A'Cs
852 NH2Cl chloramine 1A'Cs
853 CH3F+ methyl fluoride cation   
854 CD3F methylfluoride-d3 1A1C3v
855 CH3F Methyl fluoride 1A1C3v
856 CD3Cl methyl chloride d3 1A1C3v
857 CH3Cl Methyl chloride 1A1C3v
858 CH3Cl+ Methyl chloride cation   
859 SiH3F monofluorosilane 1A1C3v
860 SiH3Cl chlorosilane 1A1C1
861 CH3Br methyl bromide 1A1C3v
862 GeH3F monofluorogermane   
863 GeH3Cl monochlorogermane   
864 SiH3Br bromosilane 1A1C3v
865 NH3Cl+ protonated monochloroammonia   
866 CH3ClH+ methyl chloride, protonated   
867 NH4Cl Ammonium chloride   
868 LiNe+ Lithium Neon cation   
869 Ne2 Neon diatomic 1ΣgD∞h
870 Ne2+ Neon diatomic cation 2ΣuD∞h
871 Ar2 Argon diatomic 1SgD∞h
872 Ar2+ Argon diatomic cation 2ΣuD∞h
873 Li3 Lithium trimer 2B2C2v
874 Li3+ Lithium trimer cation 1A1'D3h
875 C3 carbon trimer 1ΣgD∞h
876 C3 carbon trimer 1A1C2v
877 C3+ carbon trimer cation 2ΣuD∞h
878 SiC2 Silicon dicarbide   
879 C3H3 cyclopropenyl radical 2A'Cs
880 C3H3 Propargyl radical 2B1Cs
881 C3H3- Propargyl anion 1A'Cs
882 C3H3+ Propargyl cation 1A1C2v
883 C3H4 cyclopropene 1A1C2v
884 CH2CCH2 allene 1A1D2d
885 CH3CCH propyne 1A'C3v
886 C3H5 Allyl radical 2A2C2v
887 C3H5+ Allyl cation 1A1C2v
888 CH3CHCH 1-propenyl radical 2A'Cs
889 C3H6 Cyclopropane 1A1'D3h
890 CH2CHCH3 Propene 1A'Cs
891 C3H7 n-Propyl radical 2A"C1
892 C3H7+ cyclopropane, protonated   
893 CH3CHCH3 Isopropyl radical 2AC2
894 CH3CHCH3+ Isopropyl cation 1AC2
895 C3H8 Propane 1A1C2v
896 SiH2(CH3)2 dimethylsilane 1A1C2v
897 Si3H8 trisilane   
898 LiCN lithium cyanide 1ΣC*V LiCN
899 LiCN lithium cyanide 1A'Cs
900 LiCN lithium cyanide 1ΣC*V LiNC
901 NaCN Sodium Cyanide 1ΣC∞v
902 NaCN Sodium Cyanide 1ACs
903 NaCN Sodium Cyanide 1ΣC∞v
904 ZnCN Zinc monocyanide 2ΣC∞v
905 ZnNC Zinc isocyanide 2ΣC∞v
906 AlCN Aluminum monocyanide   
907 AlNC Aluminum isocyanide   
908 CN2 3H-Diazirin-3-ylidene 1A1C2v
909 CNN Diazocarbene   
910 NCN Cyanoimidogen 3ΣgD∞h
911 NCN Cyanoimidogen 1ΣgD∞h
912 N3 azide radical 2ΠgD∞h
913 N3- azide anion 1ΣGD∞h
914 N3+ azide cation 3ΣgD∞h
915 N3+ azide cation 3ΣC∞v
916 HCCN cyanomethylene 3A"Cs
917 HCCN cyanomethylene 3ΣC∞v
918 HCCN cyanomethylene   
919 HN3 hydrogen azide 1A'Cs
920 HN3+ Hydrazoic acid cation   
921 HNCNH diiminomethane 1AC2
922 CH2N2 diazirine 1A1C2v
923 CH2NN diazomethane 1A1C2v
924 NH2CN cyanamide 1A'Cs
925 NH2CN cyanamide 1A1C2v
926 HNNNH+ 1,2-Triazadienium   
927 NH2NN+ hydrazoic acid, protonated   
928 CH3CN Acetonitrile 1A1C3v
929 CH3CN- acetonitrile anion 2EC3v
930 CH3CN- acetonitrile anion 2A'Cs
931 CH3CN+ Acetonitrile cation 2EC3v
932 CH3CN+ Acetonitrile cation 2A"Cs
933 CH3NC methyl isocyanide 1A1C3v
934 CHNCH2 2H-Azirine   
935 CHNHCH 1H-Azirine   
936 H2CCNH Ethenimine   
937 H2CNCH methyleneaminomethylene   
938 HCCNH2 Ethynamine   
939 HCNCH2+ 2H-Azirine cation   
940 HNCNH2+ diiminomethane, protonated 1A'Cs
941 NCNH3+ Cyanamide, protonated 1A1C3v
942 NH2CNH+ cyanamide, cn protonated   
943 NH3CN+ cyanamide, amine protonated   
944 CH2CHNH vinylazine 2A"CS cis
945 CH2CHNH vinylazine 2A"CS trans
946 CH3CHN methylmethaniminyl radical 2A'Cs
947 NHCHNH2 aminomethanimine 1AC1
948 C2H5N Aziridine 1A'C1
949 CH2CHNH2 aminoethene 1AC1
950 CH2NCH3 N-methylmethanimine 1A'Cs
951 CH3CHNH ethanimine 1A'CS NH up
952 CH3CHNH ethanimine 1A'CS NH down
953 C2H5NH+ Protonated Aziridine 1A1C2v
954 C2H6N+ aziridine, protonated 1A1C2v
955 NH2CH2NH2 diaminomethane 1A1C2v
956 CH3CH2NH2 Ethylamine 1A'Cs
957 CH3CH2NH2 Ethylamine   
958 CH3NHCH3 Dimethylamine 1A'Cs
959 CH3PHCH3 dimethylphosphine 1A'Cs
960 (CH3)2NH2+ dimethylammonium cation 1A1C2v
961 CH3CH2NH3+ ethylamine, protonated 1A'Cs
962 Li2O dilithium oxide 1ΣgD∞h
963 Li2O+ dilithium oxide cation 2ΠD∞h
964 Li2S dilithium sulfide 1ΣGD∞h
965 Li2S dilithium sulfide 1A1C2v
966 Na2O disodium monoxide 1ΣgLinear
967 Na2O disodium monoxide 1A1C2v
968 Na2S Sodium sulfide   
969 Na2S Sodium sulfide   
970 LiO2 Lithium dioxide   
971 NaO2 Sodium superoxide   
972 CCO Dicarbon monoxide 3ΣC∞v
973 CCO Dicarbon monoxide 1ΠC∞v
974 CNO- fulminate 1ΣC∞v
975 NCO isocyanato radical 2ΠC∞v
976 NCO- cyanate 1ΣC∞v
977 SCN thiocyanato radical 2ΠC∞v
978 SCN- thiocyanide anion 1ΣC∞v
979 BO2 Boron dioxide 2A'D∞h
980 BO2- Boron dioxide anion 1ΣgD∞h
981 BO2+ Boron dioxide cation 3ΣgD∞h
982 N2O Nitrous oxide 1ΣC∞v
983 N2O- Nitrous oxide anion 2A'Cs
984 N2O+ Nitrous oxide cation 2ΠC∞v
985 NNS Nitrogen sulfide 1ΣC∞v
986 PPO Phosphorus oxide phosphide 1ΣC∞v
987 CO2 Carbon dioxide 1ΣgD∞h
988 CO2- Carbon dioxide anion 2A1C2v
989 CO2+ Carbon dioxide cation 2ΠgD∞h
990 CO2+ Carbon dioxide cation 2ΠC∞v
991 OCS Carbonyl sulfide 1ΣC∞v
992 OCS+ Carbonyl sulfide cation 2ΠC∞v
993 SiO2 silicon dioxide 1ΣgD∞h
994 CS2 Carbon disulfide 1ΣgD∞h
995 CS2- Carbon disulfide anion 2A1C2v
996 CS2+ Carbon disulfide cation 2ΠD∞h
997 TiO2 Titanium dioxide 1A1C2v
998 SiS2 Silicon disulfide 1ΣGD∞h
999 GeO2 Germanium dioxide 1ΣgD∞h
1000 OCSe Carbonyl selenide 1ΣC∞v
1001 SCSe Carbon sulfide selenide   
1002 GeS2 Germanium disulfide 1ΣGD∞h
1003 CSe2 Carbon diselenide 1A1D∞h
1004 NO2 Nitrogen dioxide 2A1C2v
1005 NO2- Nitrogen dioxide anion 1A1C2v
1006 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1007 NSO sulfinyl amidogen   
1008 PO2 Phosphorus dioxide 2A1C2v
1009 PO2- Phosphorus dioxide anion 1A1C2v
1010 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1011 SNO Nitrogen oxide sulfide   
1012 AsO2 Aresenic dioxide 2A1C2v
1013 O3 Ozone 1A1Cs
1014 O3- Ozone anion 2B1C2v
1015 O3+ Ozone cation 2A1C2v
1016 SO2 Sulfur dioxide 1A1C2v
1017 SO2- Sulfur dioxide anion 2B1C2v
1018 SO2+ Sulfur dioxide cation 2A1C2v
1019 SSO Disulfur monoxide 1A'Cs
1020 S3 Sulfur trimer 1A1C2v
1021 S3 Sulfur trimer   
1022 S3- Sulfur trimer anion 2B1C2v
1023 S3+ Sulfur trimer cation 2B2C2v
1024 SeO2 Selenium dioxide 1A1C2v
1025 SeO2+ Selenium dioxide cation 2A1C2v
1026 HCCO ketenyl radical 2ΠC∞v
1027 HCCO ketenyl radical 2A"Cs
1028 HCNO fulminic acid 1ΣC∞v
1029 HCNO fulminic acid 1A'Cs
1030 HNCO Isocyanic acid 1A'Cs
1031 HNCS Isothiocyanic acid   
1032 HNCS Isothiocyanic acid   
1033 HSCN thiocyanic acid 1A'Cs
1034 HCO2- formate anion 1A1C2v
1035 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1036 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1037 HCOO formate neutral radical 2A'Cs
1038 HOCO Hydrocarboxyl radical 1A'cis
1039 HOCO Hydrocarboxyl radical 1A'trans
1040 HOCO+ Hydrocarboxyl cation 1A'Cs
1041 HNO2 Nitrous acid 1A'Cs
1042 HNO2+ nitrous acid cation 2A'Cs
1043 O3H+ protonated ozone 1A'Cs
1044 O3H+ protonated ozone   
1045 SO2H+ protonated sulfur dioxide 1A'Cs
1046 C2H2O Oxirene 1A1C2v
1047 CH2CO Ketene 1A1C2v
1048 CH2CO+ Ketene cation 2B1C2v
1049 HCCOH ethynol 1A'Cs
1050 CH2CS Thioketene   
1051 Be(OH)2 Beryllium hydroxide   
1052 Be(OH)2 Beryllium hydroxide   
1053 Mg(OH)2 Magnesium dihydroxide 1AC2
1054 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1055 NH2NO Nitrosamide 1AC1
1056 CH2O2 Dioxirane 1A1C2v
1057 H2COO Dioxymethyl radical 2A'Cs
1058 H2COO+ dioxymethyl cation 2A'Cs
1059 HCOOH Formic acid 1A'Cs
1060 HCOOH Formic acid   
1061 H2O3 Hydrogen trioxide 1AC2
1062 HSSSH trisulfane 1AC2
1063 HSSSH trisulfane 1A'Cs
1064 NaOCH3 Sodium methoxide 1A1C3v
1065 CH2BOH hydroxy(methylene)borane 1A'Cs
1066 BH3CO Borane carbonyl 1A1C3v
1067 CH3BO Borane, methyloxo- 1A1C3v
1068 CH2CHO Vinyloxy radical 2A"Cs
1069 CH2COH+ ketene, protonated   
1070 CH3CO Acetyl radical 2A'Cs
1071 CH3CO+ acetyl cation 1A1C3v
1072 CH2NOH formaldoxime 1A'Cs
1073 CH3NO nitrosomethane 1A'Cs
1074 CHONH2 formamide 1A'Planar
1075 CHONH2 formamide 1ANon-Planar
1076 CNOH3 1,2-oxaziridine 1AC1
1077 HOCHNH hydroxymethylimine 1A'CS H all up
1078 HOCHNH hydroxymethylimine 1A'CS OH down
1079 HOCHNH hydroxymethylimine 1A'CS CH up
1080 CHSNH2 thioformamide   
1081 NHCHSH Methanimidothioic acid   
1082 CH2OOH CH2OOH radical 2AC1
1083 CH3OO methylperoxy radical 2A"Cs
1084 CH3OO- methylperoxy anion 1A'Cs
1085 CH3OO+ methylperoxy cation 1A'Cs
1086 C2H4O Ethylene oxide 1A1C2v
1087 C2H4O+ ethylene oxide cation   
1088 CH2CHOH ethenol 1A'Cs
1089 CH3CHO Acetaldehyde 1A'Cs
1090 CH3CHO+ acetaldehyde cation   
1091 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1092 C2H4S Thiirane 1A1C2v
1093 CH2CHSH Ethenethiol   
1094 CH3CHS Thioacetaldehyde 1A'C1
1095 H2CONH2+ protonated formamide 1A'Cs
1096 NH2CHOH+ Formamide, O-protonated   
1097 CH2(OH)2 methanediol 1AC2
1098 CH3OOH Methyl peroxide 1AC1
1099 CH3SSH Hydrogen methyl disulfide   
1100 HSCH2SH Methanedithiol   
1101 C2H4OH+ ethylene oxide, protonated 1A'Cs
1102 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1103 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1104 CH3CH2O Ethoxy radical 2A'Cs
1105 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1106 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1107 CH3OCH2 methoxymethyl radical 2AC1
1108 NH2CH2OH aminomethanol   
1109 CH3CH2OH Ethanol 1A'Cs
1110 CH3OCH3 Dimethyl ether 1A1C2v
1111 CH3CH2SH ethanethiol 1A'Cs
1112 CH3CH2SH ethanethiol 1AC1
1113 CH3SCH3 Dimethyl sulfide 1A1C2v
1114 CH3SCH3+ dimethyl sulfide cation   
1115 CH3SeCH3 dimethylselenide 1A1C2v
1116 CuF2 Copper difluoride 2ΠgD∞h
1117 CNF iso cyanogen fluoride 1ΣC∞v
1118 FCN Cyanogen fluoride 1ΣC∞v
1119 ClCN chlorocyanogen 1ΣC∞v
1120 BrCN Cyanogen bromide 1ΣC∞v
1121 FBO Boron monofluoride monoxide   
1122 BeF2 Beryllium fluoride 1ΣgD∞h
1123 MgF2 Magnesium fluoride 1ΣgD∞h
1124 BeCl2 Beryllium chloride 1ΣgD∞h
1125 MgCl2 Magnesium dichloride 1ΣgC2v
1126 CaCl2 Calcium Chloride 1ΣgD∞h
1127 BeBr2 Beryllium bromide   
1128 CaBr2 Calcium dibromide   
1129 FCO Carbonyl fluoride 2A'Cs
1130 FCO+ Carbonyl fluoride cation 1ΣC∞v
1131 ClCO carbonyl monochloride 2A'Cs
1132 BF2 Boron difluoride radical 2A1C2v
1133 FNO Nitrosyl fluoride 1A'Cs
1134 ClNO Nitrosyl chloride 1A'Cs
1135 FNS Thionitrosyl fluoride 1A'Cs
1136 FSN Thiazyl fluoride 1A'Cs
1137 OPCl Phosphorus oxychloride   
1138 BrNO Nitrosyl bromide 1A'Cs
1139 CF2 Difluoromethylene 1A1D∞h
1140 CF2 Difluoromethylene 3B1C2v
1141 CF2- Difluoromethylene anion 2B1C2v
1142 CF2+ Difluoromethylene cation 2A1C2v
1143 CFCl chlorofluoromethylene 1A'Cs
1144 SiF2 Silicon difluoride 1A1C2v
1145 SiF2 Silicon difluoride 3B1C2v
1146 SiF2+ Silicon difluoride cation 2A1C2v
1147 CCl2 dichloromethylene 1A1C2v
1148 CCl2- dichloromethylene anion 2B1C2v
1149 CCl2+ dichloromethylene cation 2A1C2v
1150 SiCl2 Dichlorosilylene 1A1C2v
1151 GeF2 Germanium difluoride 1A1C2v
1152 GeCl2 Germanium dichloride 1A1C2v
1153 CBr2 dibromomethylene 1A1C2v
1154 CBr2 dibromomethylene 3B1C2v
1155 FOO Dioxygen monofluoride radical 2A"Cs
1156 FOO+ Fluorine dioxide cation   
1157 ClOO chloroperoxy radical 2A"Cs
1158 ClOO+ chloroperoxy cation 1A'Cs
1159 OClO Chlorine dioxide 2B1D∞h
1160 OClO- Chlorine dioxide anion 1A'Cs
1161 OClO+ Chlorine dioxide cation 1A1C2v
1162 ClSO Sulfur chloride oxide 2A"Cs
1163 ClS2 Sulfur chloride 2A"Cs
1164 BrOO Bromine dioxide   
1165 OBrO Bromine dioxide radical 2B1C2v
1166 NF2 Difluoroamino radical 2B1C2v
1167 NF2+ Difluoroamino cation 1A1C2v
1168 PF2 Phosphorus difluoride   
1169 PF2+ Phosphorus difluoride cation   
1170 FClO chlorosyl fluoride 1A'Cs
1171 F2O Difluorine monoxide 1A1C2v
1172 ClOF Chlorine hypofluorite 1A'Cs
1173 SF2 sulfur difluoride 1A1C2v
1174 SF2- sulfur difluoride anion 2A'Cs
1175 SF2- sulfur difluoride anion 2ΠD∞h
1176 SF2+ sulfur difluoride cation 2B1C2v
1177 Cl2O Dichlorine monoxide 1A1C2v
1178 SCl2 Sulfur dichloride 1A1C2v
1179 SeF2 Selenium difluoride   
1180 BrOCl Bromine hypochlorite 1A'Cs
1181 SeCl2 Selenium Dichloride   
1182 SBr2 Sulfur dibromide   
1183 SeBr2 Selenium dibromide   
1184 BrOBr Bromine oxide 1A1C2v
1185 F3- trifluoride anion 1ΣgD∞h
1186 Cl3- trichloride anion 1ΣgD∞h
1187 Br3- tribromide anion   
1188 SFCl Sulfur chloride fluoride   
1189 HCCF Fluoroacetylene 1ΣC∞v
1190 HCCF+ fluoroacetylene cation 2ΠC∞v
1191 HCCCl Chloroacetylene 1ΣC∞v
1192 HCCBr bromoacetylene 1ΣC∞v
1193 HFCO formyl fluoride 1A'Cs
1194 HFCO+ formyl fluoride cation 2A'Cs
1195 COHCl Formyl chloride 1A'Cs
1196 COHBr Formyl bromide 1A'Cs
1197 BHF2 Difluoroborane 1A1C2v
1198 BHCl2 Borane, dichloro- 1A1C2v
1199 CHCl2 dichloromethyl radical 2B1C2v
1200 CHCl2 dichloromethyl radical 2A'Cs
1201 CHF2 difluoromethyl radical 2ACs
1202 CHF2+ difluoromethyl cation   
1203 CHFCl Chlorofluoromethyl radical   
1204 CHFCl+ Chlorofluoromethyl cation   
1205 CHCl2+ dichloromethyl cation   
1206 CHBr2 dibromomethyl radical   
1207 HOClO Chlorous acid 1AC1
1208 NHF2 difluoramine   
1209 NHCl2 dichloroamine   
1210 CH2F2 Methane, difluoro- 1A1C2v
1211 CH2FCl fluorochloromethane 1A'Cs
1212 SiH2F2 difluorosilane   
1213 CH2Cl2 Methylene chloride 1A1C2v
1214 CH2BrF Methane, bromofluoro- 1A'Cs
1215 CH2BrCl Methane, bromochloro- 1A'Cs
1216 CH2Br2 dibromomethane 1A1C2v
1217 SiH2Cl2 dichlorosilane 1A1C2v
1218 CH3MgBr Methyl Magnesium Bromide   
1219 CH2CHF Ethene, fluoro- 1A'Cs
1220 C2H3Cl Ethene, chloro- 1A'Cs
1221 C2H3Br vinyl bromide 1A'Cs
1222 CH2FOH fluoromethanol   
1223 CH3OCl methyl hypochlorite 1A'Cs
1224 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1225 CHClCH3 1-chloroethyl radical 2AC1
1226 C2H5F fluoroethane 1A'Cs
1227 CH3CH2Cl Ethyl chloride 1A'Cs
1228 C2H5Br Ethyl bromide 1A'Cs
1229 KrF2 Krypton difluoride 1ΣGD∞h
1230 B4H10 Tetraborane(10) 1A1C2v
1231 C4 Carbon tetramer 3ΣgD∞h
1232 C4 Carbon tetramer   
1233 C4+ Carbon tetramer cation 2ΠgD∞h
1234 C4H2 Diacetylene 1ΣgD∞h
1235 C4H2+ diacetlyene cation 2ΠgD∞h
1236 C2H3CCH 1-Buten-3-yne 1A'C1
1237 C4H4 cyclobutadiene 1AgD2h
1238 C4H4 Tetrahedrane   
1239 H2CCCCH2 Butatriene 1AgD2h
1240 C4H6 1-Methylcyclopropene 1AC1
1241 C4H6 Cyclobutene 1A1C2v
1242 C4H6 Methylenecyclopropane 1A1C2v
1243 CH2CCHCH3 1,2-Butadiene 1A'C1
1244 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1245 CH2CHCHCH2 1,3-Butadiene 1AC2
1246 CH3CCCH3 2-Butyne 1A1'D3h
1247 CHCCH2CH3 1-Butyne 1A'Cs
1248 CH3CHCHCH2 methylallyl radical 2A"Cs
1249 C4H8 methylcyclopropane 1A'Cs
1250 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1251 CH2CHCH2CH3 1-Butene 1AC1
1252 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1253 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1254 Al(CH3)3 trimethyl aluminum 1A'C3h
1255 C(CH3)3 Tert-butyl radical 2A"C3v
1256 CH2CH(CH3)2 Isobutyl radical 2A'C1
1257 CH3CHCH2CH3 2-Butyl radical 1AC1
1258 CH3CH(CH3)CH3 Isobutane 1A1C3v
1259 CH3CH2CH2CH3 Butane 1AgAnti
1260 CH3CH2CH2CH3 Butane 1AGauche
1261 Li3N trilithium nitride 1A'D3h
1262 Li3N trilithium nitride 1A1C3v
1263 C2N2 Cyanogen 1ΣgD∞h
1264 C2N2+ Cyanogen cation 2ΠgD∞h
1265 P4 Phosphorus tetramer 1A1Td
1266 As4 Arsenic tetramer 1A1Td
1267 HCCCN Cyanoacetylene 1ΣC∞v
1268 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1269 H2CNCN cyanamide, methylene   
1270 HNCCNH Ethenediimine   
1271 C3H3N acrylonitrile 1A'Cs
1272 C3H3N+ acrylonitrile cation 2A"Cs
1273 CH3N3 methyl azide 1A'Cs
1274 NH2CCNH2 Diaminoacetylene 1AC2
1275 NH2CH2CN Aminoacetonitrile 1A'Cs
1276 CH3NHN2+ methyl azide, protonated 1AC1
1277 C2H5CN ethyl cyanide 1A'Cs
1278 CH5N3 Guanidine 1AC1
1279 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1280 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1281 H2NCHCHNH2 diaminoethylene   
1282 CH6N3+ guanidinium 1A1'D3h
1283 CH6N3+ guanidinium 1A1D3
1284 CH7N3 triaminomethane   
1285 C4H8 cyclobutane 1A1D2d
1286 C2H8N2 Ethylenediamine 1AgC2h
1287 CH3NHNHCH3 dimethyl hydrazine 1AC2
1288 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1289 N(CH3)3 Trimethylamine 1A1C3v
1290 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1291 P(CH3)3 trimethylphosphine 1A1C3v
1292 N(SiH3)3 trisilylamine   
1293 As(CH3)3 trimethyl arsine 1A1C3v
1294 (CH3)3NH+ protonated trimethyl amine   
1295 C3H7NH3+ n-propylamine, protonated 1A'Cs
1296 Na2O2 disodium dioxide   
1297 C3O Tricarbon monoxide 1ΣC∞v
1298 B2O2 Diboron dioxide 1ΣgD∞h
1299 ONNO NO dimer 1Agtrans C2H
1300 ONNO NO dimer 1A1cis C2V
1301 S2N2 Disulfur dinitride 1AGD2h
1302 CO3-- carbonate 1A1'D3h
1303 CS3-- Carbonotrithioate   
1304 NO3 Nitrogen trioxide 2A1'all bonds equal
1305 NO3- nitrate anion 1A1'D3h
1306 NO3+ nitrogen trioxide cation 1A1C2v
1307 NO3+ nitrogen trioxide cation 1A1'D3h
1308 SO3 Sulfur trioxide 1A1'D3h
1309 SO3- Sulfur trioxide anion 2A1pyramidal
1310 SO3- Sulfur trioxide anion 2A2"planar
1311 SO3-- Sulfate dianion   
1312 SO3+ Sulfur trioxide cation 2A2'D3h
1313 SeO3 selenium trioxide 1A1'D3h
1314 S4 Sulfur tetramer   
1315 S4 Sulfur tetramer   
1316 S4 Sulfur tetramer   
1317 HCO3- bicarbonate anion   
1318 HNO3 Nitric acid 1A'Cs
1319 HSO3 Hydroxysulfonyl radical 2AC1
1320 NH2NO2 nitramide 1A'Cs
1321 C3H2O Propadienal   
1322 C3H2O Propadienal   
1323 C2H2O2 Ethanedial 1AgC2h
1324 H2CO3 Carbonic acid 1A1C2v
1325 H2NO3+ Nitric Acid, Protonated 1A1C2v
1326 H2SO3 Sulfurous acid 1A'Cs
1327 C2H3NO Nitrosoethylene   
1328 CH3NCO methylisocyante   
1329 HOCH2CN cyanomethanol   
1330 CH3COO- acetate anion 1A'eclipsed
1331 CH3NO2 Methane, nitro- 1A'Cs
1332 CH3ONO Methyl nitrite 1A'C1
1333 NH2COOH Carbamic acid 1A'Cs
1334 NH2COOH Carbamic acid 1AC1
1335 H3BO3 Boric acid 1A'C3h
1336 H3AlO3 Aluminum hydroxide   
1337 H3CO3+ carbonic acid, protonated 1A'C3h
1338 C3H4O allenol 1A'Cs
1339 C3H4O Cyclopropanone 1A1C2v
1340 CH2CHCHO Acrolein 1A'Cs
1341 CH2CHCHO Acrolein   
1342 NH2CONH2 Urea 1AC2
1343 NH2CONH2 Urea 1A'Cs
1344 NH2CONH2 Urea 1A1C2v
1345 NH2CSNH2 Thiourea 1AC2
1346 C2H4O2 1,3-dioxetane 1AgD2h
1347 CH3COOH Acetic acid 1A'Cs
1348 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1349 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1350 NH3COOH+ protonated Carbamic acid 1A'Cs
1351 CH3COCH2 Acetonyl radical 2A"Cs
1352 CH2C(OH)NH2 1-amino vinyl alchohol   
1353 CH3C(OH)=NH Ethaninidic acid   
1354 CH3CHNOH Acetaldoxime 1A'CS trans
1355 CH3CHNOH Acetaldoxime 1A'CS cis
1356 CH3CONH2 Acetamide 1A'C1
1357 HCONHCH3 N-methylformamide 1A'CS cis
1358 HCONHCH3 N-methylformamide 1A'CS trans
1359 CH3CSNH2 Ethanethioamide   
1360 CH5N2O+ urea, N-protonated 1A'Cs
1361 H2NCOHNH2+ urea, protonated 1A'Cs
1362 C2H5OO ethylperoxy radical 2A'Cs
1363 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1364 C3H5OH Cyclopropanol 1AC1
1365 C3H6O 2-Propen-1-ol 1AC1
1366 C3H6O Acetone enol 1A'Cs
1367 C3H6O Oxetane 1A1C2v
1368 C3H6O Oxetane 1A'Cs
1369 C3H6O Propylene oxide 1AC1
1370 CH3CH2CHO Propanal 1A'Cs
1371 CH3COCH3 Acetone 1A1C2v
1372 CH3COCH3- acetone anion 2A'Cs
1373 C3H6S Thietane 1A'Cs
1374 C3H6S Thiirane, methyl- 1AC1
1375 CH3CSCH3 Thioacetone 1A1C2v
1376 C2H6O2 1,2-Ethanediol 1AgC2h
1377 CH3OOCH3 dimethylperoxide 1AgC2h
1378 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1379 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1380 CH3SSCH3 Disulfide, dimethyl 1AC2
1381 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1382 C3H7OH 1-Propanol 1A'Cs
1383 C3H7OH 1-Propanol   
1384 CH3CHOHCH3 Isopropyl alcohol 1AC1
1385 CH3OC2H5 Ethane, methoxy- 1A'Cs
1386 C3H7SH 1-Propanethiol 1A'Cs
1387 CH3CHSHCH3 2-Propanethiol 1A'Cs
1388 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1389 Li2F2 Lithium fluoride dimer   
1390 C2F2 difluoroacetylene 1ΣgD∞h
1391 C2Cl2 dichloroacetylene 1ΣgC2h
1392 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1393 FNO2 Nitryl fluoride 1A1C2v
1394 FONO Nitrosyl hypofluorite 1A'CS cis
1395 ClNO2 Nitryl chloride 1A1C2v
1396 ClONO chlorine nitrite 1A'CS cis
1397 BrONO Bromine nitrite 1A'CS trans
1398 N2F2 (Z)-Difluorodiazene 1A1C2v
1399 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1400 CF2O Carbonic difluoride 1A1C2v
1401 CF2O+ Carbonic difluoride cation   
1402 COFCl Carbonic chloride fluoride 1A'Cs
1403 CCl2O Phosgene 1A1C2v
1404 Cl2CS Thiophosgene 1A1C2v
1405 COBr2 Carbonic dibromide 1A1C2v
1406 BF3 Borane, trifluoro- 1A'D3h
1407 BF3- Borane, trifluoro- anion 2A1D3h
1408 BF3- Borane, trifluoro- anion 2A1C3v
1409 BF3+ boron trifluoride cation 2A2'D3h
1410 BF3+ boron trifluoride cation 2B2C2v
1411 BF3+ boron trifluoride cation   
1412 AlF3 Aluminum trifluoride 1A1'D3h
1413 BClF2 Chlorodifluoroborane   
1414 AlF2Cl Aluminum chloride difluoride 1A1C2v
1415 ScF3 Scandium trifluoride 1A1'D3h
1416 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1417 BCl3 Borane, trichloro- 1A1'D3h
1418 BCl3+ Boron Trichloride cation   
1419 GaF3 Gallium trifluoride 1A1'D3h
1420 AlCl3 Aluminum trichloride 1A1'D3h
1421 GaCl3 Gallium trichloride 1A1'D3h
1422 BBr3 Boron tribromide 1A1'D3h
1423 ClO3- chlorate anion 1A1C3v
1424 CF3 Trifluoromethyl radical 2A1C3v
1425 CF3- Trifluoromethyl anion 1A1C3v
1426 CF3+ Trifluoromethyl cation 1A1'D3h
1427 CF2Cl difluorochloromethyl radical   
1428 SiF3 Silicon trifluoride radical 2A1C3v
1429 SiF3+ Silicon trifluoride cation 1A1'D3h
1430 CFCl2 dichlorofluoromethyl radical   
1431 CCl3 Trichloromethyl radical 2A1C3
1432 CCl3- Trichloromethyl anion 1A1C3v
1433 CCl3+ Trichloromethyl cation 1A1'D3h
1434 SiCl3 trichlorosilyl radical 2A1C3v
1435 SiCl3+ trichlorosilyl cation 1A1'D3h
1436 CBr3 tribromomethyl radical   
1437 FOOF Perfluoroperoxide 1AC2
1438 ClO2F Chloryl fluoride 1A'Cs
1439 F2SO Thionyl Fluoride 1A'Cs
1440 ClOOCl Dichlorine dioxide 1AC2
1441 FSSF Difluorodisulfane 1AC2
1442 S2F2 Thio-thionyl fluoride 1A'Cs
1443 SOCl2 thionyl chloride 1A'Cs
1444 SSCl2 Thiothionyl chloride   
1445 SeOCl2 selenium oxychloride 1A'Cs
1446 NF3 Nitrogen trifluoride 1A1C3v
1447 NF3- Nitrogen trifluoride anion 2A1C3v
1448 NF3- Nitrogen trifluoride anion 2ACs
1449 NF3+ Nitrogen trifluoride cation 2A1C3v
1450 PF3 Phosphorus trifluoride 1A1C3v
1451 NCl3 nitrogen trichloride 1A1C3v
1452 AsF3 Arsenic trifluoride 1A1C3v
1453 PCl3 Phosphorus trichloride 1A1C3v
1454 AsCl3 Arsenous trichloride 1A1C3v
1455 NBr3 Nitrogen Tribromide 1A1C3v
1456 PBr3 Phosphorus tribromide 1A1C3v
1457 ClSSCl Disulfur dichloride 1AC2
1458 SF3 Sulfur trifluoride 2A'Cs
1459 ClF3 Chlorine trifluoride 1A1'D3h
1460 ClF3 Chlorine trifluoride 1A1C2v
1461 BrF3 Bromine trifluoride 1A1C2v
1462 HClO3 Chloric Acid 1A'Cs
1463 HClO3 Chloric Acid 1AC1
1464 CHF3 Methane, trifluoro- 1A1C3v
1465 CHF2Cl difluorochloromethane 1A'Cs
1466 SiHF3 trifluorosilane   
1467 CHFCl2 fluorodichloromethane 1A'Cs
1468 CDCl3 trichloromethane-d 1A1C3v
1469 CHCl3 Chloroform 1A1C3v
1470 CHBrF2 Methane, bromodifluoro- 1A'Cs
1471 SiHCl3 Trichlorosilane 1A1C3v
1472 CHFClBr fluorochlorobromomethane 1AC1
1473 CHBrCl2 Methane, bromodichloro- 1A'Cs
1474 CHBr2F dibromofluoromethane   
1475 CHClBr2 Methane, dibromochloro- 1A'Cs
1476 CHBr3 bromoform 1A1C3v
1477 NF3H+ protonated nitrogen trifluoride 1A1C3v
1478 AsF3H+ Arsenic trifluoride, protonated   
1479 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1480 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1481 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1482 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1483 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1484 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1485 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1486 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1487 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1488 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1489 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1490 CH3COF Acetyl fluoride 1A'NULL
1491 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1492 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1493 CH3COCl Acetyl Chloride 1A'Cs
1494 C2H4F2 1,2-difluoroethane 1AgC2H anti
1495 C2H4F2 1,2-difluoroethane 1AC2 gauche
1496 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1497 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1498 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1499 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1500 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1501 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1502 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1503 CH2BrCH2Cl 1-bromo-2-chloroethane   
1504 CH2BrCH2Cl 1-bromo-2-chloroethane   
1505 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1506 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1507 CH2CHCH2F Allyl Fluoride   
1508 CH2CHCH2F Allyl Fluoride   
1509 CH3CHCHF trans-1-Fluoro-1-propene   
1510 C3H5Cl 1-Propene, 3-chloro- 1AC1
1511 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1512 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1513 CH2FCH2OH 2-fluoroethanol   
1514 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1515 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1516 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1517 CH2FCH2CH3 1-Fluoropropane   
1518 CH3CHFCH3 2-Fluoropropane 1A'Cs
1519 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1520 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1521 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1522 CH3CH2CH2Br n-propyl bromide 1A'Cs
1523 CH3CHBrCH3 i-propyl bromide 1A'Cs
1524 B5H9 pentaborane9   
1525 C5H4 pentatetraene   
1526 C5H5 cyclopentadienyl radical 2B1C2v
1527 C5H5- cylopentadienyl anion 1A1'D5h
1528 C5H6 1,3-Cyclopentadiene 1A1C2v
1529 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1530 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1531 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1532 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1533 C5H6 Cyclopropylacetylene 1A'C1
1534 C5H6 Propellane 1A1D3h
1535 C5H7 cyclopentenyl radical 2A2C2v
1536 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1537 C5H8 1,4-Pentadiene 1AC2
1538 C5H8 1-pentyne 1A'Cs
1539 C5H8 Bicyclo[1.1.1]pentane   
1540 C5H8 Cyclobutane, methylene- 1A'Cs
1541 C5H8 Cyclopentene 1A'Cs
1542 C5H8 Ethenylcyclopropane 1A'Cs
1543 C5H10 1-Butene, 2-methyl- 1AC1
1544 C5H10 2-Butene, 2-methyl- 1A'Cs
1545 C5H10 2-Pentene, (E)- 1A'Cs
1546 C5H10 2-Pentene, (Z)- 1AC1
1547 C5H10 Cyclopentane 1AC1
1548 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1549 CH2CHCH2CH2CH3 1-pentene 1AC1
1550 CH2CHCH2CH2CH3 1-pentene 1AC1
1551 C5H11 2-Methylbut-2-yl radical 1AC1
1552 C5H12 Butane, 2-methyl- 1AC1
1553 C5H12 Pentane 1A1C2v
1554 C5H12 Propane, 2,2-dimethyl- 1A1Td
1555 Si(CH3)4 tetramethylsilane 1A1Td
1556 N2O3 Dinitrogen trioxide 1A'Cs
1557 C3H2N2 Malononitrile 1A1Cs
1558 CH2N4 1H-Tetrazole 1A'Cs
1559 C3H3N2 imidazolyl radical 2B1C2v
1560 C3H3N2- imidizolyl anion 1A1C2v
1561 C4H4N pyrrolide radical 2A2C2v
1562 C4H4N- pyrrolide anion 1A1C2v
1563 C3H4N2 1H-Imidazole 1A'Cs
1564 C3H4N2 1H-Pyrazole 1A'Cs
1565 C3H4N2 2H-Imidazole 1A1C2v
1566 C3H4N2 4H-Imidazole 1A'Cs
1567 C4H5N (E)-2-Butenenitrile 1A'Cs
1568 C4H5N (Z)-2-Butenenitrile 1A'Cs
1569 C4H5N Cyclopropanecarbonitrile 1A'Cs
1570 C4H5N Pyrrole 1A1C2v
1571 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1572 C4H6N+ pyrrole, beta-protonated 1A'Cs
1573 C4H6N+ pyrrole, protonated 1A1C2v
1574 C3H6N2 3-Aminopropionitrile 1A'Cs
1575 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1576 CH3CH2CH2CN Butanenitrile 1A'Cs
1577 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1578 C4H9N Cyclobutylamine 1A'Cs
1579 C4H9N Pyrrolidine 1A'Cs
1580 C3H10N2 1,2-Diaminopropane 1AC1
1581 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1582 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1583 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1584 NH(C2H5)2 diethylamine 1A'Cs
1585 NC4H12+ tetramethyl ammonium cation 1A1Td
1586 C3O2 Carbon suboxide 1ΣGD∞h
1587 C3O2+ Carbon suboxide cation 2ΠUD∞h
1588 B2O3 diboron trioxide   
1589 B2O3 diboron trioxide   
1590 MgCO3 Magnesium Carbonate 1A1C2v
1591 BeCO3 Beryllium Carbonate 1A1C2v
1592 ONONO Nitrosyl nitrite 1A1C2v
1593 PO4--- phosphate 1A1Td
1594 SO4-- sulfate 1A1Td
1595 HOONO2 peroxy nitric acid 1AC1
1596 HSO4- bisulfate anion 1A'Cs
1597 C3H2O2 Propiolic acid 1A'Cs
1598 CHOCOOH oxo acetic acid 1A'Cs
1599 CHOOCHO diformyl ether   
1600 H2SO4 Sulfuric acid 1AC1
1601 H2SeO4 Selenic acid 1AC2
1602 C3H3NO Isoxazole 1A'Cs
1603 C3H3NO Oxazole 1A'Cs
1604 C3H3NS Thiazole   
1605 CH3NO3 Methyl nitrate 1A'Cs
1606 H3PO4 Phosphoric Acid 1AC3
1607 C4H4O Furan 1A1C2
1608 CH3COCCH 3-butyn-2-one 1A'Cs
1609 C4H4S Thiophene 1A1C2v
1610 C4H4Se selenophene   
1611 C3H4O2 β–Propiolactone 1A'Cs
1612 C3H4O2 2-Propenoic acid 1A'Cs
1613 C3H4O2 Methyl glyoxal 1A'Cs
1614 C3H4O2 propanedial 1AC1
1615 C3H4O2 propenalol 1A'Cs
1616 HOCHCCHOH allenediol 1AC2
1617 C2H4O3 1,2,3-trioxolane 1A'Cs
1618 C2H4O3 trioxolane124 1AC2
1619 HOCH2COOH Hydroxyacetic acid 1ACs
1620 CH2CHCONH2 Acrylamide 1ACs
1621 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1622 CH3OCH2CN Methoxyacetonitrile 1AC1
1623 CH5N3S Hydrazinecarbothioamide 1AC1
1624 H2NCH2COOH Glycine 1A'Cs
1625 CH3SO2NH2 methanesulfonamide 1A'Cs
1626 C4H6O Cyclobutanone 1A1C2v
1627 C4H6O Furan, 2,3-dihydro- 1AC1
1628 C4H6O Furan, 2,5-dihydro- 1A1Cs
1629 CH2CHOCHCH2 Vinyl ether 1A1C2v
1630 CH2CHOCHCH2 Vinyl ether 1AC1
1631 CHOCHCHCH3 2-Butenal 1A'Cs
1632 C4H6S Thiophene, 2,3-dihydro- 1AC1
1633 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1634 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1635 CH2CHSCHCH2 Divinyl sulfide   
1636 C2H6N2O Urea, methyl- 1AC1
1637 C3H6O2 1,3-Dioxolane 1AC1
1638 CH3CH2COOH Propanoic Acid 1A'Cs
1639 CH3COOCH3 methyl acetate 1A'Cs
1640 HCOOC2H5 Ethyl formate 1A'Cs
1641 C2H6O2S Dimethyl sulfone 1A1C2v
1642 CH3SSSCH3 dimethyl trisulfide 1AC2
1643 C3H7NO dimethylformamide 1A'Cs
1644 C3H7NO Propanamide 1A'C1
1645 C2H3OC2H5 Ethene, ethoxy- 1AC1
1646 C4H8O Cyclobutanol 1A'C1
1647 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1648 CH3COCH2CH3 2-Butanone 1AC1
1649 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1650 CHOCH2CH2CH3 Butanal 1A'Cs
1651 C4H8S Thiophene, tetrahydro- 1AC1
1652 C3H8O2 1,3-Propanediol 1A1C1
1653 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1654 C3H8O2 Methane, dimethoxy- 1A1C2v
1655 C3H8O2 Propylene glycol 1AC1
1656 C3H8S2 1,3-Propanedithiol 1A1C1
1657 C4H10O 1-Butanol 1A'Cs
1658 C4H10O 1-Propanol, 2-methyl- 1AC1
1659 C4H10O 2-Butanol, (.+/-.)- 1AC1
1660 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1661 C4H10O Ethoxy ethane 1A1C2v
1662 C4H10O Methyl propyl ether 1AC1
1663 C4H10O Propane, 2-methoxy- 1A'Cs
1664 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1665 C2H5SC2H5 Diethyl sulfide 1A1C2v
1666 C4H9SH 1-Butanethiol   
1667 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1668 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1669 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1670 FNO3 Fluorine nitrate 1A'Cs
1671 ClONO2 Chlorine nitrate 1A'Cs
1672 BrONO2 Bromine nitrate 1A'Cs
1673 ClO4- perchlorate anion 1A1Td
1674 BF4- tetrafluoroboron anion 1A1Td
1675 ClFO3 Perchloryl fluoride 1A1Cs
1676 SO2F2 Sulfuryl fluoride 1A1C2v
1677 SO2Cl2 Sulfuryl chloride 1A1C2v
1678 F3NO Nitrogen trifluoride oxide 1A1C3v
1679 F3PO Phosphoryl fluoride 1A1C3v
1680 Cl3PO Phosphoryl chloride 1A1C3v
1681 CF4 Carbon tetrafluoride 1A1Td
1682 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1683 SiF4 Silicon tetrafluoride 1A1Td
1684 CF2Cl2 difluorodichloromethane 1A1C2v
1685 TiF4 Titanium tetrafluoride 1A1Td
1686 CFCl3 Trichloromonofluoromethane 1A1C3v
1687 CF3Br Bromotrifluoromethane 1A1C3v
1688 GeF4 Germanium tetrafluoride 1A1Td
1689 CCl4 Carbon tetrachloride 1A1Td
1690 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1691 SiCl4 Silane, tetrachloro- 1A1Td
1692 CBrCl2F bromodichlorofluoromethane   
1693 CBrCl3 Methane, bromotrichloro- 1A1C3v
1694 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1695 GeCl4 Germanium Tetrachloride 1A1Td
1696 CBr2ClF dibromochlorofluoromethane   
1697 CBr2Cl2 dibromodichloromethane 1A1C2v
1698 CFBr3 fluorotribromomethane 1A1C3v
1699 CBr3Cl tribromochloromethane 1A1C3v
1700 CBr4 Carbon tetrabromide 1A1Td
1701 SiBr4 Silicon tetrabromide 1A1Td
1702 GeBr4 Germanium tetrabromide   
1703 ClOF3 Chlorine trifluoride oxide 1A'Cs
1704 SF4 Sulfur tetrafluoride 1A1C2v
1705 SeF4 Selenium tetrafluoride   
1706 SCl4 Sulfur tetrachloride   
1707 C2HF3 Trifluoroethylene 1A'Cs
1708 C2HF3+ Trifluoroethylene cation 2A"Cs
1709 CHClCCl2 Trichloroethylene 1A'Cs
1710 HClO4 perchloric acid 1ACs
1711 HSO3F Fluorosulfonic acid 1AC1
1712 CF3OH trifluoromethanol 1A'Cs
1713 CH2ClCCCl 1,3-dichloropropyne   
1714 CHCl2CCH 3,3-dichloropropyne   
1715 CHCl2CHO dichloroacetaldehyde 1AC1
1716 CHCl2CHO dichloroacetaldehyde   
1717 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1718 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1719 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1720 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1721 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1722 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1723 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1724 SiCl3CH3 methyltrichlorosilane 1A1C3v
1725 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1726 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1727 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1728 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1729 CH2FCH2CH2F 1,3-difluoropropane   
1730 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1731 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1732 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1733 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1734 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1735 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1736 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1737 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1738 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1739 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1740 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1741 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1742 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1743 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1744 C2H2N2O Furazan   
1745 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1746 NH3BF3 Amminetrifluoroboron 1A1C3v
1747 C6H2 hexatriyne 1ΣgD∞h
1748 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1749 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1750 C6H4 Benzyne 1A1C2v
1751 C6H5 phenyl 2A1C2v
1752 C6H5- phenyl anion 1A1C2v
1753 C6H6 Prismane   
1754 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1755 C6H6 2,4-Hexadiyne 1A1'D3h
1756 C6H6 Benzene 1A1gD6h
1757 C6H6 Benzvalene 1A1C2v
1758 C6H6 Dewar Benzene   
1759 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1760 C6H6 Trimethylenecycopropane 1A'D3h
1761 C6H7+ benzene, protonated 1A1C2v
1762 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1763 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1764 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1765 C6H8 1,4-Cyclohexadiene 1AgC2v
1766 C6H8 3-Methylenecyclopentene 1AC1
1767 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1768 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1769 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1770 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1771 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1772 C6H10 1,4-Hexadiene, (E)- 1AC1
1773 C6H10 1,4-Hexadiene, (Z)- 1AC1
1774 C6H10 1,5-Hexadiene 1AgC2
1775 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1776 C6H10 1-Hexyne 1A'Cs
1777 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1778 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1779 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1780 C6H10 2-Hexyne 1A'C1
1781 C6H10 3-Hexyne 1A1C2v
1782 C6H10 cyclohexene 1AC2
1783 C6H10 Cyclopentene, 1-methyl- 1AC1
1784 C6H10 Cyclopentene, 3-methyl- 1AC1
1785 C6H10 Cyclopentene, 4-methyl- 1AC1
1786 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1787 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1788 C6H12 (E)-3-methylpent-2-ene 1AC1
1789 C6H12 (E)-hex-3-ene 1AGCi
1790 C6H12 (Z)-3-methylpent-2-ene 1AC1
1791 C6H12 (Z)-hex-2-ene 1AC1
1792 C6H12 (Z)-hex-3-ene 1AC2
1793 C6H12 2,3-dimethylbut-1-ene 1A'C2
1794 C6H12 Cyclohexane 1A1gChair
1795 C6H12 Cyclohexane 1Atwist boat
1796 C6H12 Cyclopentane, methyl- 1AC1
1797 C6H12 Ethylcyclobutane 1AC1
1798 C6H12 hex-1-ene 1A'Cs
1799 C6H14 Butane, 2,2-dimethyl- 1A'C1
1800 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1801 C6H14 Pentane, 2-methyl- 1AC1
1802 C6H14 Pentane, 3-methyl- 1A'Cs
1803 C4N2 2-Butynedinitrile 1ΣgD∞h
1804 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1805 C4H2N2 Fumaronitrile 1AgC2h
1806 C2H2N4 sym-tetrazine 1AgD2h
1807 C3H3N3 1,3,5-Triazine 1A1'D3h
1808 CH3N5 5-Aminotetrazole 1AC1
1809 C4H4N2 1,3-Diazine 1A1C2v
1810 C4H4N2 Pyrazine 1AgD2h
1811 C4H4N2 Pyridazine 1A1C2v
1812 C4H4N2 Succinonitrile 1AgC2h
1813 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1814 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1815 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1816 C5H5N Pyridine 1A1C2v
1817 B3N3H6 borazine 1A1'D3h
1818 C6H6 Fulvene 1A1C2v
1819 C5H6N+ Pyridinium 1A1C2v
1820 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1821 C5H7N (E)-2-Pentenenitrile 1A'Cs
1822 C5H7N (E)-3-Pentenenitrile 1AC1
1823 C5H7N (Z)-2-Pentenenitrile 1AC1
1824 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1825 C5H7N Cyclobutanecarbonitrile 1A'Cs
1826 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1827 C5H9N Butanenitrile, 2-methyl- 1AC1
1828 C5H9N Pentanenitrile 1A'Cs
1829 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1830 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1831 C5H11N Cyclopentanamine 1A'Cs
1832 C5H11N Piperidine 1A'NH equatorial
1833 C5H11N Piperidine 1A'NH axial
1834 C4H12N2 1,2-Butanediamine 1AC1
1835 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1836 Na2CO3 Sodium Carbonate 1A1C2v
1837 C2O4-- oxalate anion 1A1D2d
1838 MgSO4 Magnesium Sulfate 1A1C2v
1839 N2O4 Dinitrogen tetroxide 1AgD2d
1840 C3H2O3 vinylene carbonate   
1841 C2H2O4 Oxalic Acid 1AgC2h
1842 C2H3NO3 Oxamic acid 1A'H out
1843 C2H3NO3 Oxamic acid 1A'H in
1844 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1845 C2H4N2O2 Oxalamide 1AgC2h
1846 C2H4N2S2 Ethanedithioamide 1AGC2h
1847 C2H4CO3 Ethylene carbonate 1A1C2v
1848 C2H4CO3 Ethylene carbonate 1AC2
1849 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1850 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1851 C2H4O4 Formic acid dimer 1AGC2h
1852 C4H5NO 3-Methylisoxazole 1AC1
1853 C4H5NO Isoxazole, 5-methyl- 1AC1
1854 C4H5NS 4-Methylthiazole 1AC1
1855 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1856 C5H6O 2H-Pyran   
1857 C5H6O 2-methylfuran 1A'Cs
1858 C5H6O 3-Methylfuran 1A'Cs
1859 C5H6O Pentadienal   
1860 C5H6S Thiophene, 2-methyl- 1A'Cs
1861 C5H6S Thiophene, 3-methyl- 1A'Cs
1862 C4H6O2 γ–Butyrolactone 1AC1
1863 C4H6O2 2,3-Butanedione 1AgC2h
1864 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1865 C4H6O2 Crotonic Acid 1A'Cs
1866 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1867 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1868 C4H6OS Vinyl sulfoxide 1A'Cs
1869 CH6N4S Carbonothioic dihydrazide 1AC2
1870 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1871 C2H6N2O2 Dimethylnitroamine 1AC1
1872 C3H6O3 1,3,5-Trioxane 1A1C1
1873 C3H6S3 1,3,5-Trithiane 1A1C3v
1874 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1875 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1876 C4H7NO 2-Pyrrolidinone 1AC1
1877 C4H7NO Ethoxyacetonitrile 1A'Cs
1878 C4H7NO Methacrylamide 1AC1
1879 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1880 C3H7ONO Propyl nitrite 1A'Cs
1881 C3H7ONO Propyl nitrite 1AC1
1882 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1883 CH3NHCH2COOH Sarcosine 1AC1
1884 NH2CH2CH2COOH β–alanine 1AC1
1885 NH2COOC2H5 Urethane 1AC1
1886 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1887 C5H8O Cyclopentanone 1AC2
1888 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1889 C5H8O Methyl cyclopropyl ketone 1A'Cs
1890 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1891 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1892 NH2CONHC2H5 Urea, ethyl- 1AC1
1893 C4H8O2 1,3-Dioxane 1A'Cs
1894 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1895 C4H8O2 1,4-Dioxane 1AgC2h
1896 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1897 C4H8O2 Ethyl acetate 1A'Cs
1898 C4H8OS s-Ethyl thioacetate 1AC1
1899 C3H8O2S (Methylsulfonyl)ethane 1AC1
1900 C4H9NO Butanamide 1AC1
1901 C4H9NO Propanamide, 2-methyl- 1AC1
1902 C5H10O 2-Butanone, 3-methyl- 1AC1
1903 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1904 C5H10O 2-methylbutyraldehyde 1AC1
1905 C5H10O 2-Pentanone 1AC1
1906 C5H10O 3-Pentanone 1A1C2v
1907 C5H10O Cyclopentanol 1AC1
1908 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1909 C5H10O Pentanal 1A'C1
1910 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1911 C5H10S 3-Ethylthio-1-propene 1A'C1
1912 C5H10S Cyclopentanethiol 1AC1
1913 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1914 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1915 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1916 C4H10O2 1,3-Butanediol 1AC1
1917 C4H10O2 1,4-Butanediol 1AgC2h
1918 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1919 C4H10OS Diethyl sulfoxide 1AC1
1920 C4H10S2 1,4-Butanedithiol 1AgC2h
1921 C4H11NO Diethylhydroxylamine 1A'Cs
1922 C5H12O 1-Butanol, 2-methyl- 1AC1
1923 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1924 C5H12O 1-Pentanol 1A'Cs
1925 C5H12O 2-Butanol, 3-methyl- 1AC1
1926 C5H12O 2-Pentanol 1AC1
1927 C5H12O 3-Pentanol 1AC1
1928 C5H12O Butane, 1-methoxy- 1A'Cs
1929 C5H12O Propane, 1-ethoxy- 1A'Cs
1930 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1931 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1932 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1933 C5H12S 1-Pentanethiol 1A'C1
1934 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
1935 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1936 C5H12S Butane, 1-(methylthio)- 1A'Cs
1937 C5H12S Ethyl propyl sulfide 1A'Cs
1938 C5H12S Propane, 2-(ethylthio)- 1A'C1
1939 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1940 C4F2 difluorobutadiyne   
1941 ClCOClCO Oxalyl chloride 1AGC2h
1942 CF3CN Acetonitrile, trifluoro- 1A1C3v
1943 B2F4 Diboron tetrafluoride 1A1D2d
1944 B2Cl4 Diboron tetrachloride 1A1D2
1945 C2F4 Tetrafluoroethylene 1AgD2h
1946 C2ClF3 Ethene, chlorotrifluoro-   
1947 CF2CCl2 difluorodichloroethylene 1A1C2v
1948 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1949 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1950 C2Cl4 Tetrachloroethylene 1AgD2h
1951 C2Br4 tetrabromoethene   
1952 CF3OF Trifluoromethylhypofluorite 1A'Cs
1953 SiF5- silicon pentafluoride anion   
1954 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1955 PF5 Phosphorus pentafluoride 1A1'D3h
1956 AsF5 Arsenic pentafluoride 1A1'D3h
1957 PCl5 Phosphorus pentachloride 1A1'C4v
1958 SF5 Sulfur pentafluoride 2A1C4v
1959 SF5+ pentafluoro sulfur cation 1A1'D3h
1960 ClF5 chlorinepentafluoride 1A1C4v
1961 CF3CHO trifluoroacetaldehyde 1A'Cs
1962 CCl3CHO trichloroacetaldehyde 1A'Cs
1963 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1964 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1965 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1966 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1967 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1968 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1969 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1970 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1971 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1972 CF3COOH trifluoroacetic acid 1A'Cs
1973 C4H3ClO Furan, 2-chloro 1A'Cs
1974 C4H3ClO Furan,3-chloro 1A'Cs
1975 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1976 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
1977 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
1978 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1979 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1980 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1981 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1982 C5H11Cl Pentane, 1-chloro- 1A'Cs
1983 C4H8O2 Butanoic acid 1AC1
1984 C6H5CH2 benzyl radical 2B1Cs
1985 C7H7 cycloheptatrienyl radical 2A2C2v
1986 C7H7+ cycloheptatrienyl cation 1A1'D7h
1987 C6H5CH3 toluene 1A'Cs
1988 C7H8 Norbornadiene 1A1C2v
1989 C7H12 Norbornane 1A1C2v
1990 C7H14 cycloheptane 1AC2
1991 C7H16 3-methylhexane 1AC1
1992 C7H16 heptane 1A1C2v
1993 CH(CN)3 tricyanomethane   
1994 HN=C=C(CN)2 Dicyanoketenimine   
1995 C6H13N cyclohexanamine 1AC1
1996 C6H15N triethylamine 1AC3
1997 C4H2O3 Maleic Anhydride 1A1C2v
1998 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1999 C5H4O2 furfural 1A'OCCO cis
2000 C5H4O2 furfural 1A'OCCO trans
2001 C6H5OH phenol 1A'Cs
2002 C6H6O 2,5-Cyclohexadienone 1A1C2v
2003 HO2CCHNH2CH2OH Serine 1AC1
2004 C5H8O2 Acetylacetone 1AC2
2005 C7H10 Norbornene   
2006 C6H10O cyclohexanone 1A'Cs
2007 C6H12O Oxepane   
2008 C3H7OC3H7 di-n-propyl ether 1A1C2v
2009 C3H7OC3H7 di-n-propyl ether 1AC2
2010 F2CCCF2 tetrafluoroallene   
2011 CF3COO- trifluoro acetate anion 1A'Cs
2012 CF3COF trifluoroacetyl fluoride 1A'Cs
2013 PF6 Hexafluorophosphate neutral 2B2C2v
2014 PF6- Hexafluorophosphate ion 1A1GOh
2015 SF6 Sulfur Hexafluoride 1A1GOh
2016 SeF6 Selenium hexafluoride 1A1GOh
2017 SF5Cl sulfur chloropentafluoride 1A1C4v
2018 CF3CHF2 pentafluoroethane 1A'Cs
2019 C6H5F Fluorobenzene 1A1C2v
2020 C6H5Cl chlorobenzene 1A1C2v
2021 C6H5Br bromobenzene 1A1C2v
2022 C8H6 Calicene 1A1C2v
2023 C6H5CCH phenylacetylene 1A1C2v
2024 C8H6 benzocyclobutadiene 1A1C2v
2025 C8H6 Pentalene 1AgC2h
2026 C6H5CHCH2 Styrene 1A'Cs
2027 C8H8 cubane 1A1GOh
2028 C8H8 cyclooctatetraene 1A1D2d
2029 C6H5CH2CH3 Ethylbenzene 1A'Cs
2030 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2031 C8H14 Bicyclo[2.2.2]octane 1A1D3
2032 C8H16 cyclooctane 1A1D4d
2033 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2034 C8H18 Octane 1AGC2h
2035 C6H5CN phenyl cyanide 1A1C2v
2036 C6H12N2 Triethylenediamine 1A1'D3h
2037 S4N4 Tetrasulfur tetranitride   
2038 S8 Octasulfur 1A1D4d
2039 C6H4O2 parabenzoquinone 1AgD2h
2040 C6H5CHO benzaldehyde 1A'Cs
2041 C6H5OCH3 Anisole 1A'Cs
2042 C5H9NO2 Proline 1AC1
2043 C6H12O2 Methyl pivalate 1AC1
2044 C6H12O2 Hexanoic acid 1A1Cs
2045 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2046 C4F4 tetrafluorcyclobutadiene 1AGC2h
2047 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2048 CF3CF2Cl pentafluorochloroethane 1A'Cs
2049 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2050 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2051 C2F6 hexafluoroethane 1A1gD3d
2052 C2Cl6 hexachloroethane 1A1gD3d
2053 C6H4F2 orthodifluorobenzene 1A1C2v
2054 C6H4F2 1,4-difluorobenzene 1AgD2h
2055 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2056 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2057 C6H4Cl2 1,4-dichlorobenzene   
2058 C6H5NO nitrosobenzene 1A'Cs
2059 C9H8 Indene 1A'Cs
2060 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2061 C9H12 n-propyl benzene 1A'Cs
2062 C9H20 Nonane 1A1C2v
2063 C(CN)4 tetracyanomethane 1A1Td
2064 C5H4N4 purine 1ACs
2065 C8H7N Indole 1A'Cs
2066 C3H3N3O3 cyanuric acid 1A1'D3h
2067 C6H5NO2 Nitrobenzene 1A1C2v
2068 C6H5COOH benzoic acid 1A'Cs
2069 CH3COC6H5 acetophenone 1AC1
2070 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2071 C3F6 hexafluoropropene   
2072 C6H3F3 Benzene trifluoride 123 1A1C2v
2073 C8H18O 1-Octanol   
2074 C10H8 Azulene 1A1C2v
2075 C10H8 naphthalene 1AgD2h
2076 C10H10 bullvalene   
2077 C10H16 adamantane 1A1Td
2078 C6N4 Tetracyanoethylene 1AGD2h
2079 C10H22 Decane 1AGC2h
2080 C4F6 perfluorobutadiene 1AgC2h
2081 C4F6 perfluorobutadiene 1AC2
2082 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2083 C3F8 perfluoropropane 1A1C2v
2084 B12H12-- Dodecahydrododecaborate(2-)   
2085 C12H8 biphenylene 1AgD2h
2086 C12H10 biphenyl 1AD2
2087 C12H10 Heptalene 1AC2
2088 C6H12O6 Inositol 1A1GD3d
2089 C6F6 hexafluorobenzene 1A1GD6h
2090 S2F10 disulphur decafluoride   
2091 C13H10 Fluorene   
2092 C14H10 Anthracene 1AgD2h
2093 C14H14 Bibenzyl 1AC2
2094 C12H10N2 azobenzene 1AGC2h
2095 C6H5COC6H5 benzophenone 1AC2
2096 C16H10 Pyrene 1AgD2h
2097 C19H16 Triphenylmethane 1AC3
2098 C24H12 Coronene 1A1GD6h
2099 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 K Potassium atom k  
5 K- Potassium atom anion k-  
6 K+ Potassium atom cation k+  
7 Cu Copper atom cu  
8 Cu- Copper atom anion cu-  
9 Cu+ Copper atom cation cu+  
10 KH Potassium hydride kh  
11 KH+ Potassium hydrogen cation kh+  
12 CuH Copper monohydride cuh  
13 Ca- Calcium atom anion ca-  
14 Ca+ Calcium atom cation ca+  
15 Zn Zinc atom zn  
16 Zn- Zinc atom anion zn-  
17 Zn+ Zinc atom cation zn+  
18 ZnH Zinc monohydride znh  
19 CaH2 Calcium Hydride cah2  
20 ZnH2 Zinc hydride znh2  
21 Ti Titanium atom ti  
22 Ti- Titanium atom anion ti-  
23 Ti+ Titanium atom cation ti+  
24 Sn Tin atom sn  
25 Sn+ Tin cation sn+  
26 SnH4 Stannane snh4  
27 Sb Antimony atom sb  
28 SbH Antimony monohydride sbh  
29 SbH3 Stibine sbh3  
30 Cr Chromium atom cr  
31 Te Tellurium atom te  
32 Te+ Tellurium atom cation te+  
33 TeH Telluryl radical teh  
34 H2Te Hydrogen Telluride h2te  
35 Mn Manganese atom mn  
36 I Iodine atom iodine  
37 I- Iodine atom anion iodine-  
38 I+ Iodine atom cation iodine+  
39 HI Hydrogen iodide hi  
40 HI+ Hydrogen iodide cation hi+  
41 H2I+ Iodonium h2i+  
42 Fe Iron atom fe  
43 Xe Xenon atom xe  
44 XeH+ Xenon, protonated xeh+  
45 Co Cobalt atom cobalt  
46 Ni Nickel atom ni  
47 LiK Lithium Potassium lik  
48 NaK Sodium Potassium nak  
49 NaK+ Sodium Potassium diatomic cation nak+  
50 K2 Potassium diatomic k2  
51 Cu2 Copper diatomic cu2  
52 ZnCH2 Zinc methylene znch2  
53 CuCH3 monomethyl copper cuch3  
54 ZnCH3 Zinc monomethyl znch3  
55 TiN Titanium mononitride tin  
56 SbN Antimony nitride sbn  
57 KO Potassium monoxide ko  
58 KO+ Potassium monoxide cation ko+  
59 CuO Copper Monoxide cuo  
60 BeS beryllium sulfide bes  
61 MgO magnesium oxide mgo  
62 MgS magnesium sulfide mgs  
63 ZnO zinc monoxide zno  
64 TeO Tellurium monoxide teo  
65 Te2 Tellurium diatomic te2  
66 NaOH sodium hydroxide naoh  
67 KOH Potassium hydroxide koh  
68 MgOH magnesium hydroxide mgoh  
69 CaOH Calcium monohydroxide caoh  
70 H2ONH3 Water Ammonia Dimer h2onh3  
71 KF Potassium Fluoride kf  
72 KCl Potassium Chloride kcl  
73 CuF Copper monofluoride cuf  
74 CuCl Copper monochloride cucl  
75 KBr Potassium Bromide kbr  
76 LiI Lithium Iodide lii  
77 NaI Sodium Iodide nai  
78 KI Potassium Iodide ki  
79 BeF Beryllium monofluoride bef  
80 BeCl beryllium monochloride becl  
81 MgF Magnesium monofluoride mgf  
82 CaF Calcium monofluoride caf  
83 MgCl magnesium monochloride mgcl  
84 CaCl calcium monochloride cacl  
85 ZnF- Zinc monofluoride anion znf-  
86 ZnF+ Zinc monofluoride cation znf+  
87 ZnCl Zinc monochloride zncl  
88 AlI Aluminum monoiodide ali  
89 SbF Antimony monofluoride sbf  
90 SbCl Antimony monochloride sbcl  
91 IO Iodine monoxide io  
92 IF Iodine monofluoride if  
93 ICl Iodine monochloride icl  
94 IBr Iodine monobromide ibr  
95 I2 Iodine diatomic i2  
96 I2+ Iodine diatomic cation i2+  
97 HOI Hypoiodous acid hoi  
98 FHF Hydrogen difluoride fhf  
99 H2F2 Hydrogen fluoride dimer h2f2  
100 CH3I methyl iodide ch3i  
101 SiH3I Silyl Iodide sih3i  
102 Zn(CH3)2 dimethyl zinc dmz  
103 KCN Potassium cyanide kcn  
104 CuCN Copper cyanide cucn  
105 HCNN diazomethyl radical hcnn  
106 NH2BHNH2 diaminoborane nh2bhnh2  
107 NH2CH2NH3+ diaminoethane, protonated pdam  
108 SCTe Carbon sulfide Telluride scte  
109 TeO2 Tellurium Dioxide teo2  
110 CS2H+ Carbon disulfide, protonated cs2h+  
111 HNNO nitrosoazane hnno  
112 CH3CO- Acetyl anion ch3co-  
113 NH3CHO+ Formamide, N-Protonated nh3cho+  
114 H2OH2CO water formaldehyde dimer h2oh2co  
115 CH3OHH2O methanol water dimer ch3ohh2o  
116 H2OCH3OH water methanol dimer h2och3oh  
117 ZnF2 Zinc difluoride znf2  
118 ICN Cyanogen iodide icn  
119 ZnCl2 Zinc dichloride zncl2  
120 CaF2 Calcium difluoride caf2  
121 INO Nitrosyl iodide ino  
122 I3- triiodide i3-  
123 CH2FI fluoroiodomethane ch2fi  
124 CH2ClI chloroiodomethane ch2cli  
125 CH2BrI bromoiodomethane ch2bri  
126 CH2I2 Diiodomethane ch2i2  
127 CH2CHF+ fluoroethene cation ch2chf+  
128 C2H3I Vinyl iodide c2h3i  
129 CH3SiFH2 fluoromethylsilane ch3sifh2  
130 C2H5I Ethyl iodide c2h5i  
131 XeF2 Xenon difluoride xef2  
132 B(CH3)3 trimethylborane bme3  
133 SiH(CH3)3 trimethylsilane trimsi  
134 C3H7N Azetidine azet  
135 Li2O2 dilithium dioxide li2o2  
136 K2O2 dipotassium dioxide k2o2  
137 TeO3 Tellurium trioxide teo3  
138 C2H2CO cyclopropenone c2h2co  
139 HCCCHO 2-propynal hcccho  
140 C2H2O2+ Ethanedial cation c2h2o2+  
141 H2CS3 thiocarbonic acid h2cs3  
142 C3H4O 2-Propyn-1-ol c107197  
143 C3H4O Methylketene c6004440  
144 NH2CONH2+ Urea cation urea+  
145 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
146 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
147 HCOOHH2O Formic acid water dimer hcoohh2o  
148 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
149 CH3COHCH3+ acetone, protonated acetoneh+  
150 H2OCH3OCH3 water dimethylether dimer h2och3och3  
151 Na2F2 Sodium Fluoride Dimer na2f2  
152 Na2Cl2 Disodium dichloride na2cl2  
153 AlBr3 Aluminum Bromide albr3  
154 ClO3 Chlorine trioxide clo3  
155 BrO3- Bromate anion bro3-  
156 SbF3 Antimony Trifluoride sbf3  
157 SbCl3 Antimony Trichloride sbcl3  
158 AsBr3 Arsenic tribromide asbr3  
159 NI3 Nitrogen triiodide ni3  
160 PI3 Phosphorus triiodide pi3  
161 IF3 iodone trifluoride if3  
162 CHF2I difluoroiodomethane chf2i  
163 CHFClI fluorochloroiodomethane chfcli  
164 CHCl2I dichloroiodomethane chcl2i  
165 CHI3 Iodoform chi3  
166 C2H2Br2 1,1-dibromoethene c2h2br2  
167 CH2FCHO Fluoroacetaldehyde ch2fcho  
168 CH2CFCH3 2-fluoropropene 2fpro  
169 C3H9O+ trimethyl oxonium cation c3h9o+  
170 C5H7 1,3-pentadienyl radical pdyl  
171 CH3CCCH2CH3 2-Pentyne 2pentyne  
172 C2H3N3 1H-1,2,4-Triazole c288880  
173 C4H5N 2H-pyrrole pyrrole2  
174 C4H5N 3H-pyrrole pyrrole3  
175 CH2CHCH2CN Allylcyanide ch2chch2cn  
176 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
177 CaCO3 Calcium Carbonate caco3  
178 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
179 CH3C(O)OO acetyl peroxy radical ch3coo2  
180 C4H4O+ Furan cation furan+  
181 C4H8O Furan, tetrahydro- thf  
182 C4H10O+ 1-Butanol cation butanol1+  
183 TiCl4 Titanium tetrachloride ticl4  
184 CCl4+ Carbon tetrachloride cation ccl4+  
185 CF3I trifluoroiodomethane cf3i  
186 CCl3I trichloroiodomethane ccl3i  
187 CFClBrI fluorochlorobromoiodomethane cfclbri  
188 CF2I2 difluorodiiodomethane cf2i2  
189 CCl2I2 dichlorodiiodomethane ccl2i2  
190 CBr3I tribromoiododmethane cbr3i  
191 CI4 tetraiodomethane ci4  
192 SiI4 silicon tetraiodide sii4  
193 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
194 CHClCCHCl 1,3-dichloroallene chclcchcl  
195 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
196 NH3BCl3 Amminetrichloroboron nh3bcl3  
197 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
198 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
199 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
200 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
201 C4H9F 1-fluorobutane butaf1  
202 CH3CHFCH2CH3 2-fluorobutane butaf2  
203 XeF4 Xenon tetrafluoride xef4  
204 C6H6 3,4-Dimethylenecyclobutene cb34m  
205 C6H6+ Benzene cation c6h6+  
206 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
207 C6H8 1,3-Cyclohexadiene cyhexadiene13  
208 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
209 C6H12 (E)-2-Hexene e2hexene  
210 C6H12 2,3-dimethyl-but-2-ene tmeet  
211 C6H12 3-methylenepentane c760214  
212 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
213 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
214 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
215 C5H5N E-2,4-pentadienenitrile bdcn  
216 Li2CO3 Lithium Carbonate li2co3  
217 C4H4O2 2(5H)-Furanone furanone  
218 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
219 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
220 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
221 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
222 HCONH2CN2H4 formamide aminomethanimine dimer d13  
223 C3H8O3 1,2,3-Propanetriol glycerin  
224 C5H12S 2-Butanethiol, 2-methyl- c1679090  
225 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
226 C2F4+ Tetrafluoroethylene cation c2f4+  
227 C2FCl3 fluorotrichloroethene c2fcl3  
228 SbCl5 Antimony pentachloride sbcl5  
229 IF5 pentafluoroiodine if5  
230 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
231 C7H8 cycloheptatriene cht  
232 C7H8 Quadricyclane qucy  
233 C6H7N 2-Methylpyridine mp  
234 C6H5NH2 aniline aniline  
235 N2O5 Dinitrogen pentoxide n2o5  
236 C5H5NO 2(1H)-Pyridinone c72762006  
237 C5H5NO 2(3H)-Pyridinone c9000048  
238 C5H5NO 2(5H)-Pyridinone c9000037  
239 C5H5NO 2-Pyridinol c109104  
240 C5H5NO 3(2H)-Pyridinone c9000004  
241 C5H5NO 3(4H)-Pyridinone c9000026  
242 C5H5NO 3(6H)-Pyridinone c9000015  
243 C5H5NO 3-Pyridinol c109002  
244 C5H5NO 4(1H)-Pryidinone c9000060  
245 C5H5NO 4(3H)-Pryidinone c9000059  
246 C5H5NO 4-Pyridinol c626642  
247 C6H6O 2,4-Cyclohexadienone c24599573  
248 C6H5SH Benzenethiol phsh  
249 C4H8O2S Sulfolane sulfolane  
250 CH(C2H3)3 trivinyl methane tvm  
251 C6H12O hexanal c6h12o  
252 CF3COCl trifluoroacetyl chloride cf3cocl  
253 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
254 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
255 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
256 CCl3CHCl2 pentachloroethane ccl3chcl2  
257 CH3C6H4CH3 meta-xylene mxylene  
258 CH3C6H4CH3 paraxylene pxylene  
259 C4O4-- squarate dianion c4o4--  
260 C4H4N2O2 Uracil uracil  
261 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
262 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
263 IF7 Iodine heptafluoride if7  
264 C6H4F2 metadifluorobenzene mdfb  
265 Fe(CO)5 Iron pentacarbonyl ipc  
266 Fe(C5H5)2 ferrocene fecp2  
267 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
268 C12H8 Acenaphthylene acenaph  
269 C14H10 Phenanthrene phenanthrene  
270 C18H12 Tetracene tetracene