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

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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   
11 He+ Helium atom cation 2SKh
12 HeH Helium hydride 2ΣC∞v
13 He2+ helium diatomic cation 2ΣuD∞h
14 Li Lithium atom 2SKh
15 Li- Lithium atom anion 1SKh
16 Li+ Lithium atom cation 1SKh
17 Na Sodium atom 2SKh
18 Na+ Sodium atom cation 1SKh
19 K Potassium atom 2SKh
20 Cu Copper atom 2SKh
21 LiH Lithium Hydride 1ΣC∞v
22 LiH- lithium hydride anion 2ΣC∞v
23 LiH+ lithium hydride cation 2ΣC∞v
24 NaH sodium hydride 1ΣC∞v
25 NaH- sodium hydride anion 2ΣC∞v
26 NaH+ sodium hydride cation 2ΣC∞v
27 KH Potassium hydride 1ΣC∞v
28 KH+ Potassium hydrogen cation 2ΣC∞v
29 CuH Copper monohydride 1ΣC∞v
30 Be Beryllium atom 1SKh
31 Be+ Beryllium atom cation 2SKh
32 Mg Magnesium atom 1SKh
33 Mg+ Magnesium atom cation 2SKh
34 Ca Calcium atom 1SKh
35 Zn Zinc atom 1SKh
36 BeH beryllium monohydride 2ΣC∞v
37 BeH- berylium monohydride anion 1ΣC∞v
38 BeH+ beryllium monohydride cation 1ΣC∞v
39 MgH magnesium monohydride 2ΣC∞v
40 MgH- magnesium monohydride anion 1ΣC∞v
41 MgH+ magnesium monohydride cation 1ΣC∞v
42 CaH Calcium monohydride 2ΣC∞v
43 CaH+ Calcium monohydride cation 2ΣC∞v
44 TiH Titanium monohydride 4ΦC∞v
45 ZnH Zinc monohydride 2ΣC∞v
46 ZnH+ Zinc, protonated   
47 BeH2 beryllium dihydride 1ΣgD∞h
48 BeH2+ Beryllium dihydride cation 2ΣC∞v
49 BeH2+ Beryllium dihydride cation 2ΣuD∞h
50 BeH2+ Beryllium dihydride cation   
51 MgH2 magnesium dihydride 1ΣgD∞h
52 ZnH2 Zinc hydride 1ΣgD∞h
53 B Boron atom 2PKh
54 B Boron atom 4PKh
55 B+ Boron atom cation 1SKh
56 Al Aluminum atom 2PKh
57 Al- Aluminum atom anion 3PKh
58 Al+ Aluminum atom cation 1SKh
59 Sc Scandium atom 2DKh
60 Sc+ Scandium cation 3DKh
61 Ga Gallium atom 2P 
62 Ga- Gallium atom anion 3POh
63 Ga+ Gallium atom cation 1S 
64 BH Boron monohydride 1ΣC∞v
65 BH Boron monohydride 3ΠC∞v
66 BH- boron monohydride anion 2ΠC∞v
67 BH- boron monohydride anion 4ΣC∞v
68 BH+ boron monohydride cation 2ΣC∞v
69 AlH aluminum monohydride 1ΣC∞v
70 AlH- aluminum monohydride anion 2ΠC∞v
71 AlH+ aluminum monohydride cation 2ΣC∞v
72 ScH Scandium monohydride 1ΣC∞v
73 ScH+ Scandium monohydride cation 2ΣC∞v
74 GaH Gallium monohydride 1ΣC∞v
75 GaH+ Gallium monohydride cation 2ΣC∞v
76 BH2 boron dihydride 2A1C2v
77 BH2- boron dihydride anion 3B1C2v
78 BH2- boron dihydride anion 1A1C2v
79 BH2+ Boron dihydride cation 1ΣgD∞h
80 AlH2 aluminum dihydride 2A1C2v
81 AlH2- aluminum dihydride anion 1A1C2v
82 AlH2+ aluminum dihydride cation 1ΣgD∞h
83 BH3 boron trihydride 1A1'D3h
84 BH3+ boron trihydride cation 2B2C2v
85 BH3+ boron trihydride cation  C2v
86 AlH3 aluminum trihydride 1A1'D3h
87 AlH3- aluminum trihydride anion 2A2"D3h
88 AlH3- aluminum trihydride anion  C3v
89 AlH3+ aluminum trihydride cation 2ED3h
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 2DKh
99 C+ Carbon atom cation 2PKh
100 Si Silicon atom 3PKh
101 Si Silicon atom 1SKh
102 Si- Silicon atom anion 4SKh
103 Si+ Silicon atom cation 2PKh
104 Ti Titanium atom 3FKh
105 Ge Germanium atom 3PKh
106 Ge- Germanium anion 4SKh
107 Ge+ Germanium cation 2PKh
108 CH Methylidyne 2Π1/2C∞v
109 CH- methylidyne anion 3ΣC∞v
110 SiH Silylidyne 2ΠC∞v
111 SiH- silicon monohydride anion 3ΣC∞v
112 SiH+ silicon monohydride cation 1ΣC∞v
113 GeH germylidene 2ΠC∞v
114 GeH+ Germaniun monohyrdide cation 1ΣC∞v
115 CH2 Methylene 3B1C2v
116 CH2 Methylene 3ΣGD∞h
117 CH2 Methylene 1A1C2v
118 CH2- methylene anion 2B1C2v
119 CH2+ methylene cation 2A1C2v
120 CH2+ methylene cation 2ΠD∞h
121 SiH2 silicon dihydride 1A1C2v
122 SiH2 silicon dihydride 3B1C2v
123 SiH2- silicon dihydride anion 2B1C2v
124 SiH2+ silicon dihydride cation 2A1C2v
125 GeH2 germylene 1A1C2v
126 GeH2- germylene anion 2B1C2v
127 CH3 Methyl radical 2A1D3h
128 CH3- methyl anion 1A1C3v
129 CH3+ methyl cation 1A1'D3h
130 SiH3 Silyl radical 2A1C3v
131 SiH3- Silyl anion 1A1C3v
132 SiH3+ Silyl cation 1A1'D3h
133 GeH3 Germyl radical 2A1C3v
134 GeH3+ germyl cation 1A1'D3h
135 CD4 methane-d4 1A1Td
136 CH2D2 methane-d2 1A1C2v
137 CH3D methane-d 1A1C3v
138 CH4 Methane 1A1Td
139 CH4- Methane anion 2A1Td
140 CH4- Methane anion 2A1C3v
141 CH4+ Methane cation 2B1C2v
142 CH4+ Methane cation 2T2Td
143 CH4+ Methane cation 2B2D2d
144 CHD3 methane-d3 1A1C3v
145 SiH2D2 silane-d2   
146 SiH4 Silane 1A1Td
147 SiH4+ Silane cation 2B1C2v
148 GeH4 Germane 1A1Td
149 SiH5+ Silane, protonated   
150 N Nitrogen atom 4SKh
151 N+ Nitrogen atom cation 3PKh
152 P Phosphorus atom 4SKh
153 V Vanadium atom 4FKh
154 V+ Vanadium atom cation 5DKh
155 As Arsenic atomic 4SKh
156 As- Arsenic anion 3PKh
157 As+ Arsenic cation 3PKh
158 NH Imidogen 3Σ-C∞v
159 NH Imidogen 1Σ+C∞v
160 NH- Imidogen anion 2ΠC∞v
161 NH+ imidogen cation 2ΠC∞v
162 PH phosphorus monohydride 3Σ-C∞v
163 PH phosphorus monohydride 1ΔC∞v
164 PH- phosphorus monohydride anion 2ΠC∞v
165 PH+ phosphorus monohydride cation 2ΠC∞v
166 AsH Arsenic monohydride 3ΣC∞v
167 AsH Arsenic monohydride 1ΣC∞v
168 AsH+ Arsenic monohydride cation 2ΠC∞v
169 ND2 Amidogen-d2 2B1C2v
170 NH2 Amino radical 2B1C2v
171 NH2- amino anion 1A1C2v
172 NH2+ Amino cation 3B1C2v
173 NH2+ Amino cation 1A1C2v
174 PH2 Phosphino radical 2B1C2v
175 PH2- Phosphino anion 1A1C2v
176 PH2+ Phosphino cation 1A1C2v
177 AsH2 Arsenic dihydride 2A1C2v
178 AsH2+ Arsenic dihydride cation 1A1C2v
179 ND3 Ammonia-d3 1A1C3v
180 NH3 Ammonia 1A1C3v
181 NH3- Ammonia anion 2A1C3v
182 NH3+ ammonia cation 2A2"D3h
183 PH3 Phosphine 1A1C3v
184 PH3+ Phosphine cation 2A1C3v
185 AsH3 Arsine 1A1C3v
186 AsH3+ Arsine cation 2A1C3v
187 AsH4+ Arsonium   
188 NH4 Ammonium radical   
189 NH4+ ammonium cation 1A1Td
190 PH4 Phosphoranyl radical   
191 PH4+ phosphonium cation   
192 O Oxygen atom 3SKh
193 O+ Oxygen atom cation 4SKh
194 S Sulfur atom 3PKh
195 S Sulfur atom   
196 S- Sulfur atom anion 2PKh
197 S+ Sulfur atom cation 4SKh
198 Se Selenium atom 3PKh
199 Se- Selenium atom anion 2PKh
200 Se+ Selenium atom cation 4SKh
201 DO Hydroxyl-d 2ΠC∞v
202 OH Hydroxyl radical 2ΠC∞v
203 OH- hydroxide anion 1ΣC∞v
204 OH+ hydoxyl cation 3ΣC∞v
205 OH+ hydoxyl cation 1ΣC∞v
206 DS Mercapto-d 2ΠC∞v
207 HS Mercapto radical 2ΠC∞v
208 HS- mercapto anion 1ΣC∞v
209 HS+ sulfur monohydride cation 3ΣC∞v
210 HS+ sulfur monohydride cation 1ΠC∞v
211 CrH Chromium hydride 6ΣC∞v
212 CrH+ Chromium hydride cation 5ΣC∞v
213 HSe Selenium monohydride 2ΠC∞v
214 HSe- selenium monohydride anion 1ΣC∞v
215 HSe+ selenium monohydride cation 3ΣC∞v
216 HSe+ selenium monohydride cation 1ΣC∞v
217 D2O Deuterium oxide 1A1C2v
218 H2O Water 1A1C2v
219 H2O- water anion 2A1C2v
220 H2O- water anion 2A'Cs
221 H2O+ water cation 2B1C2v
222 HDO Water-d1 1A1C2v
223 D2S Hydrogen sulfide-d2 1A1C2v
224 H2S Hydrogen sulfide 1A1C2v
225 H2S- Hydrogen sulfide anion 2A'Cs
226 H2S+ Hydrogen sulfide cation 2B1C2v
227 H2Se Hydrogen selenide 1A1C2v
228 H2Se+ Hydrogen selenide cation 2B1C2v
229 H3O+ hydronium cation 1A1C3v
230 H3S+ Sulfonium cation 1A1C3v
231 H3Se+ Hydrogen Selenide, protonated 1A1C3v
232 F Fluorine atom 2PKh
233 F- Fluorine atom anion 1SKh
234 F+ Fluorine atom cation 3SKh
235 F+ Fluorine atom cation 1DKh
236 Cl Chlorine atom 2PKh
237 Cl- Chlorine atom anion 1SKh
238 Cl+ Chlorine atom cation 3PKh
239 Cl+ Chlorine atom cation 1DKh
240 Br Bromine atom 2PKh
241 Br- Bromine atom anion 1SKh
242 Br+ Bromine atom cation 3PKh
243 DF Hydrofluoric acid-d 1ΣC∞v
244 HF Hydrogen fluoride 1ΣC∞v
245 HF- hydrogen fluoride anion 2ΣC∞v
246 HF+ hydrogen fluoride cation 2ΠC∞v
247 DCl Hydrochloric acid-d 1ΣC∞v
248 HCl Hydrogen chloride 1ΣC∞v
249 HCl- hydrogen chloride anion 2ΣC∞v
250 HCl+ hydrogen chloride cation 2ΠC∞v
251 HBr hydrogen bromide 1ΣC∞v
252 HBr- hydrogen bromide anion 2ΣC∞v
253 HBr+ hydrogen bromide cation 2ΠC∞v
254 H2F+ dihydrogen fluoride cation 1A1C2v
255 H2Cl+ dihydrogen monochloride cation 1A1C2v
256 H2Br+ protonated hydrogen bromide 2A1C2v
257 Ne Neon atom 1SKh
258 Ne Neon atom   
259 Ne+ Neon atom cation 2PKh
260 Ar Argon atom 1SKh
261 Fe Iron atom 5DKh
262 Kr Krypton atom 1SKh
263 Kr+ Krypton cation 2PKh
264 HeLi+ Helium Lithium cation   
265 NeH neon hydrogen 2ΣC∞v
266 ArH+ Argon hydride cation 1ΣC∞v
267 KrH+ Protonated Krypton 1ΣC∞v
268 H2Ar H2 Ar dimer 1ΣC∞v
269 Li2 Lithium diatomic 1ΣgD∞v
270 Li2 Lithium diatomic 3ΣuD∞v
271 Li2- lithium diatomic anion 2ΣuD∞h
272 Li2+ lithium diatomic cation 2ΣgD∞h
273 NaLi lithium sodium 1ΣC∞v
274 NaLi- lithium sodium anion 2ΣC∞v
275 NaLi+ lithium sodium cation 2ΣC∞v
276 LiK Lithium Potassium 1ΣC∞v
277 Na2 Sodium diatomic 1ΣgD∞h
278 Na2- sodium diatomic anion 2ΣuD∞h
279 Na2+ sodium diatomic cation 2ΣgD∞h
280 NaK Sodium Potassium 1ΣC∞v
281 NaK+ Sodium Potassium diatomic cation 1
282 K2 Potassium diatomic 1ΣgD∞h
283 Cu2 Copper diatomic 1ΣgD∞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 anion 4ΣgD∞h
309 Al2+ aluminum diatomic cation 2ΣgD∞h
310 BGa Boron Gallium 3ΣC∞v
311 AlGa Aluminum Gallium 3ΣC∞v
312 AlGa Aluminum Gallium 1ΣC∞v
313 Ga2 Gallium diatomic 3Piu 
314 HBBH Diborane(2) 3ΣGD∞h
315 LiBH4 Lithium borohydride 1A1C3v
316 B2H4 Diborane(4) D2d 1A1D2d
317 HBHHBH Diborane(4) C2V 1A1C2v
318 B2H6 Diborane 1AgD2h
319 B2H6+ Diborane cation   
320 Al2H6 dialane 1AGD2h
321 Ga2H6 digallane 1AGD2h
322 LiC Lithium Carbide 4ΣC∞v
323 BeC Beryllium Carbide 3Σ-C∞v
324 BeC Beryllium Carbide   
325 CaC Calcium monocarbide   
326 BC boron monocarbide 4Σ-C∞v
327 BC boron monocarbide 2ΠC∞v
328 BC- boron monocarbide anion 3ΠuC∞v
329 BC- boron monocarbide anion 1Σg+C∞v
330 BC+ boron monocarbide cation 3ΣC∞v
331 BC+ boron monocarbide cation 1ΣC∞v
332 AlC Aluminum carbide 4ΣC∞v
333 BSi Boron silicide 4ΣC∞v
334 BSi Boron silicide 2ΣC∞v
335 C2 Carbon diatomic 1Σg+D∞h
336 C2 Carbon diatomic 3ΠuD∞h
337 C2- carbon diatomic anion 2ΣgD∞h
338 C2+ carbon diatomic cation 4ΣgD∞h
339 SiC silicon monocarbide 3ΣC∞v
340 SiC silicon monocarbide 1ΣC∞v
341 SiC- silicon monocarbide anion 2ΣgC∞v
342 SiC+ silicon monocarbide cation 2ΠC∞v
343 Si2 Silicon diatomic 3ΣgD∞h
344 Si2 Silicon diatomic 1ΣgD∞h
345 Si2- silcon diatomic anion 2ΣgD∞h
346 Si2+ silcon diatomic cation 2ΠD∞h
347 GeC Germanium monocarbide 1ΣC∞v
348 GeC Germanium monocarbide   
349 SiGe Silicon Germanium   
350 Ge2 Germanium diatomic 3ΣgD∞h
351 Ge2 Germanium diatomic 1ΣGD∞h
352 C2H Ethynyl radical 2ΣC∞v
353 C2H- Ethynyl anion 1ΣC∞v
354 C2H+ Ethynyl cation 3ΠC∞v
355 ZnCH2 Zinc methylene 3B1C2v
356 ZnCH2 Zinc methylene 1A1C2v
357 ZnCH2 Zinc methylene 1A'Cs
358 C2H2 Acetylene 1ΣgD∞h
359 C2H2+ acetylene cation 2ΠuD∞h
360 C2H2+ acetylene cation   
361 CCH2 vinylidene 3B2C2v
362 H2CC- vinylidene anion   
363 HCCH- acetylene anion   
364 HCCH- acetylene anion   
365 Si2H2 disilyne   
366 Si2H2 disilyne   
367 Si2H2 disilyne   
368 Si2H2 disilyne   
369 CH3Li methyl lithium 1A1C3v
370 ZnCH3 Zinc monomethyl 2A1C3v
371 CH2BH methyleneborane 1A1C2v
372 C2H3 vinyl 2A'Cs
373 C2H3- vinyl anion 1A'Cs
374 C2H3+ vinyl cation 1A1C2V bridging H
375 C2H3+ vinyl cation 1A1C2V HCCH2
376 C2H4 Ethylene 1AgD2h
377 C2H4- Ethylene anion 2B2gD2h
378 C2H4- Ethylene anion 2AgC2h
379 C2H4+ Ethylene cation 2B3uD2h
380 C2H4+ Ethylene cation 2B3D2
381 CH3CH methylmethylene 3A"Cs
382 CH2SiH2 silaethylene 1A1C2v
383 Si2H4 Disilene   
384 Si2H4 Disilene   
385 Si2H4 Disilene   
386 CH3BH2 methylborane 1A'Cs
387 C2H5 Ethyl radical 2A'Cs
388 C2H5- Ethyl anion 1A'Cs
389 C2H5+ Ethyl cation 1A1C2v
390 C2H6 Ethane 1A1gD3d
391 C2H6 Ethane 1A1'D3h
392 C2H6+ ethane cation 2BgC2h
393 C2H6+ ethane cation 2AgCi
394 CH3SiH3 methyl silane 1A1C3
395 Si2H6 disilane 1EuD3d
396 C2H7+ Ethane, protonated 1AC2
397 LiN Lithium Nitride 3ΣC∞v
398 LiP Lithium monophosphide   
399 LiP Lithium monophosphide   
400 BeN Beryllium mononitride 4ΣC∞v
401 BeN Beryllium mononitride 2ΠC∞v
402 BeN- Beryllium mononitride anion 1ΣC∞v
403 BeN+ Beryllium mononitride cation 3ΣC∞v
404 BeN+ Beryllium mononitride cation 1ΣC∞v
405 MgN Magnesium Nitride   
406 MgN Magnesium Nitride   
407 BN- boron nitride anion 2ΣC∞v
408 AlN- aluminum mononitride anion 2ΣC∞v
409 AlN+ aluminum mononitride cation 2ΠC∞v
410 BP Boron monophosphide 3ΠC∞v
411 BP Boron monophosphide 1ΣC∞v
412 AlP Aluminum monophosphide 3ΣC∞v
413 AlP Aluminum monophosphide 3ΠC∞v
414 AlP Aluminum monophosphide 1ΣC∞v
415 GaN Gallium mononitride 3ΠC∞v
416 GaN Gallium mononitride 1ΣC∞v
417 GaP Gallium monophosphide 3ΣC∞v
418 GaP Gallium monophosphide 1ΣC∞v
419 GaAs Gallium arsenide 3Π 
420 GaAs Gallium arsenide 1Σ 
421 BN boron nitride 3ΠC∞v
422 BN boron nitride 1ΣC∞v
423 BN+ boron nitride cation 2ΠC∞v
424 AlN Aluminum nitride 3ΠiC∞v
425 AlN Aluminum nitride 1ΣC∞v
426 CN Cyano radical 2ΣC∞v
427 CN- cyanide anion 1ΣC∞v
428 CN+ Cyano cation 1ΣC∞v
429 CP Carbon monophosphide 2ΣC∞v
430 CP- carbon monophosphide anion 1ΣC∞v
431 CP+ carbon monophosphide cation 3ΣC∞v
432 CP+ carbon monophosphide cation 1ΣC∞v
433 SiN Silicon nitride 2ΣC∞v
434 SiN- silicon mononitride anion 1ΣC∞v
435 SiN+ silicon mononitride cation 3ΠC∞v
436 SiP Silicon monophosphide 2ΠC∞v
437 SiP- Silicon monophosphide anion 1ΣC∞v
438 SiP+ Silicon monophosphide cation 3ΣC∞v
439 SiP+ Silicon monophosphide cation 1ΣC∞v
440 N2 Nitrogen diatomic 1ΣgD∞h
441 N2 Nitrogen diatomic   
442 N2- nitrogen diatomic anion 2ΠgD∞h
443 N2+ diatomic nitrogen cation 2ΣgD∞h
444 PN Phosphorus mononitride 1ΣC∞v
445 PN- phosphorus nitride anion 2ΠC∞v
446 PN+ phosphorus nitride cation 2ΠC∞v
447 P2 Phosphorus diatomic 1ΣgD∞h
448 P2- phosphorus diatomic anion 2ΠgD∞h
449 P2+ phosphorus diatomic cation 2ΠUD∞h
450 AsN Arsenic mononitride 1ΣC∞v
451 AsP Arsenic monophosphide 1ΣC∞v
452 HNB hydrogen nitrogen boron 2ΣC∞v
453 HNC hydrogen isocyanide 1ΣC∞v
454 HCN Hydrogen cyanide 1ΣC∞v
455 HCN- Hydrogen cyanide anion 2A'Cs
456 HCN+ hydrogen cyanide cation 2ΠC∞v
457 HNC+ hydrogen isocyanide cation   
458 HCP Phosphaethyne 1ΣC∞v
459 HCP+ Phosphaethyne cation   
460 NNH Dinitrogen monohydride 2A'Cs
461 NNH+ Dinitrogen monohydride cation 1ΣC∞v
462 HPO Hydrogen phosphorus oxide 1A'Cs
463 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
464 LiNH2 lithium amide   
465 HBNH Boranimine 1ΣC∞v
466 CNH2 Aminomethylidyne radical 2B2C2v
467 H2CN Dihydrogen cyanide radical 2B2C2v
468 HCNH methyleneazane 2A'CS cis
469 HCNH methyleneazane 2A'CS trans
470 H2NN Isodiazene   
471 N2H2 (E)-diazene 1AgC2h
472 N2H2 (Z)-Diazene 1A1C2v
473 N2H2+ trans-diazene cation 2AGC2h
474 CH2NH Methanimine 1A'Cs
475 CH2NH+ Methanimine cation   
476 CHNH2 aminomethylene   
477 CHNH2+ Aminocarbene cation   
478 CH2PH Phosphaethene 1A'Cs
479 BH2NH2 Boranamine   
480 CH2NH2+ methyleneamine cation 1A1C2v
481 N2H4 Hydrazine 1AC2
482 N2H4+ hydrazine cation 2AGC2h
483 P2H4 Diphosphine 1AC2
484 CH3NH2 methyl amine 1A'Cs
485 CH3NH2+ methyl amine cation 2A'Cs
486 CH3PH2 Methyl phosphine 1A'Cs
487 SiH3NH2 Silane, amino   
488 N2H5+ protonated hydrazine 1A'Cs
489 BH3PH3 borane phosphine   
490 BH3NH3 borane ammonia 1A1C3v
491 CH3NH3 methyl ammonium radical 2A1C3v
492 CH3PH3+ methyl phosphine, protonated 1A1C3v
493 NH3NH3 Ammonia Dimer 1AgC2h
494 NH3NH3 Ammonia Dimer 1A'Cs
495 N2H7+ ammonia ammonium dimer   
496 LiO lithium oxide 2ΣC∞v
497 LiO- lithium oxide anion 1ΣC∞v
498 LiO+ lithium oxide cation 3ΣC∞v
499 LiO+ lithium oxide cation 1ΣC∞v
500 LiS Lithium monosulfide 2ΠC∞v
501 LiS+ Lithium sulfide cation 3ΣC∞v
502 NaO sodium monoxide 2ΣC∞v
503 NaO- sodium oxide anion 1ΣC∞v
504 NaO+ sodium oxide cation 3ΣC∞v
505 KO Potassium monoxide 2ΣC∞v
506 KO+ Potassium monoxide cation 3ΣC∞v
507 NaS Sodium sulfide 2ΠC∞v
508 CuO Copper Monoxide 2ΠC∞v
509 LiSe Lithium monoselenide   
510 BeO beryllium oxide 1ΣC∞v
511 BeO- Beryllium monoxide anion 2ΣC∞v
512 BeO+ Beryllium monoxide cation 2ΠC∞v
513 BeS beryllium sulfide 1ΣC∞v
514 MgO magnesium oxide 1Σ+C∞v
515 MgO- magnesium oxide anion 2ΣC∞v
516 MgO+ magnesium oxide cation 2ΠC∞v
517 CaO Calcium monoxide 1ΣC∞v
518 MgS magnesium sulfide 1ΣC∞v
519 MgS- magnesium sulfide anion 2ΣC∞v
520 MgS+ magnesium sulfide cation 2ΠC∞v
521 CaS Calcium sulfide 1ΣC∞v
522 ZnO zinc monoxide 1ΣC∞v
523 BeS- Beryllium monosulfide anion 2ΣC∞v
524 BeS+ Beryllium monosulfide cation 2ΠC∞v
525 BO boron monoxide 2ΣC∞v
526 BO- boron monoxide anion 1ΣC∞v
527 AlO Aluminum monoxide 2ΣC∞v
528 AlO- Aluminum monoxide anion 1ΣC∞v
529 AlO+ aluminum monoxide cation 1ΣC∞v
530 BS boron sulfide 2ΣC∞v
531 BS- boron monosulfide anion 1ΣC∞v
532 BS+ boron monosulfide cation 1ΣC∞v
533 AlS Aluminum sulfide 2ΣC∞v
534 AlS- aluminum monosulfide anion 1ΣC∞v
535 AlS+ aluminum monosulfide cation 1ΣC∞v
536 ScO Scandium monoxide 2ΣC∞v
537 GaO Gallium monoxide 2ΣC∞v
538 GaS Gallium monosulfide   
539 BO+ boron monoxide cation 1ΣC∞v
540 CO Carbon monoxide 1ΣC∞v
541 CO Carbon monoxide 3ΠC∞v
542 CO- carbon monoxide anion 2ΠC∞v
543 CO+ carbon monoxide cation 2ΣC∞v
544 CS carbon monosulfide 1ΣC∞v
545 CS- carbon monosulfide anion 2ΠC∞v
546 CS+ carbon monosulfide cation 2ΣC∞v
547 SiO Silicon monoxide 1ΣC∞v
548 SiO- silicon monoxide anion 2ΠC∞v
549 SiO+ silicon monoxide cation 2ΣC∞v
550 SiS silicon monosulfide 1ΣC∞v
551 SiS- silicon monosulfide anion 2ΠC∞v
552 SiS+ silicon monosulfide cation 2ΣC∞v
553 TiO Titanium monoxide 3ΔC∞v
554 CSe Carbon monoselenide 1ΣC∞v
555 CSe- Carbon monoselenide anion 2ΠC∞v
556 CSe+ Carbon monoselenide cation 2ΣC∞v
557 GeO Germanium monoxide 1ΣC∞v
558 GeO+ Germanium monoxide cation 2ΣC∞v
559 GeS Germanium monosulfide 1ΣC∞v
560 SiSe Silicon Monoselenide   
561 SiSe+ Silicon Monoselenide cation   
562 GeSe Germanium monoselenide   
563 NO Nitric oxide 2ΠC∞v
564 NO- nitric oxide anion 3ΣC∞v
565 NO- nitric oxide anion 1ΔC∞v
566 NO+ nitric oxide cation 1ΣC∞v
567 NS Mononitrogen monosulfide 2ΠC∞v
568 NS- nitrogen sulfide anion 3ΣC∞v
569 NS- nitrogen sulfide anion 1ΣC∞v
570 NS+ nitrogen sulfide cation 1ΣC∞v
571 PO Phosphorus monoxide 2ΠC∞v
572 PO- phosphorus monoxide anion 3ΣC∞v
573 PO+ phosphorus monoxide cation 1ΣC∞v
574 PS phosphorus sulfide 2ΣC∞v
575 PS- phosphorus monosulfide anion 3ΣC∞v
576 PS- phosphorus monosulfide anion 1ΣC∞v
577 PS+ phosphorus monosulfide cation 1ΣC∞v
578 VO Vanadium monoxide 4Σ- 
579 NSe Nitrogen monoselenide 2ΠC∞v
580 AsS Arsenic monosulfide 2ΠC∞v
581 PSe Phosphorus monoselenide 2ΠC∞v
582 AsSe Arsenic monoselenide 2ΠC∞v
583 O2 Oxygen diatomic 3ΣgD∞h
584 O2 Oxygen diatomic 1ΔgD∞h
585 O2- oxygen diatomic anion 2ΠD∞h
586 O2-- dioxygen dianion   
587 O2+ diatomic oxygen cation 2ΠgD∞h
588 SO Sulfur monoxide 3ΣC∞v
589 SO Sulfur monoxide 1ΣC∞v
590 SO- sulfur monoxide anion 2ΠC∞v
591 SO+ sulfur monoxide cation 2ΠC∞v
592 S2 Sulfur diatomic 3ΣgD∞h
593 S2 Sulfur diatomic 1ΣD∞h
594 S2- sulfur diatomic anion 2ΠD∞h
595 S2+ sulfur diatomic cation 2ΠD∞h
596 SeO Selenium monoxide 3ΣC∞v
597 SeO Selenium monoxide 1?C∞v
598 SeO- selenium monoxide anion 2ΠC∞v
599 SeO+ selenium monoxide cation 2ΠC∞v
600 SeS Selenium monosulfide 3ΣC∞v
601 SeS- selenium monosulfide anion 2ΠC∞v
602 SeS+ selenium monosulfide cation 2ΠC∞v
603 Se2 Selenium diatomic 3ΣgD∞h
604 Se2 Selenium diatomic 1Σg+D∞h
605 Se2- selenium diatomic anion 2ΠD∞h
606 Se2+ selenium diatomic cation 2ΠgD∞h
607 LiOH lithium hydroxide 1ΣC∞v
608 NaOH sodium hydroxide 1ΣC∞v
609 KOH Potassium hydroxide 1ΣC∞v
610 BeOH beryllium monohydroxide 2A'Cs
611 BeOH beryllium monohydroxide 2ΣC∞v
612 MgOH magnesium hydroxide 2A'Cs
613 CaOH Calcium monohydroxide 2Σ+C∞v
614 HBO Boron hydride oxide 1ΣC∞v
615 HBS hydrogen boron sulfide 1ΣC∞v
616 COH Hydroxymethylidyne   
617 COH+ Carbon Monoxide, protonated 1ΣC∞v
618 HCO Formyl radical 2A'Cs
619 HCO- formyl anion 1A'Cs
620 HCO+ Formyl cation 1ΣC∞v
621 HCS Thioformyl radical 2A'Cs
622 HNO Nitrosyl hydride 1A'Cs
623 HNO- Nitrosyl hydride anion 2A"Cs
624 HNO+ Nitrosyl hydride cation 2A'Cs
625 NOH Hydroxyimidogen 3A"Cs
626 NOH+ O-protonated nitric oxide 2A'Cs
627 HO2 Hydroperoxy radical 2A"Cs
628 HO2- Hydroperoxy anion 1A'Cs
629 HO2+ Hydroperoxy cation 3A"Cs
630 HSO+ Sulfur Monoxide, S-protonated   
631 SOH Sulfur Hydroxide   
632 SOH+ Sulfur Monoxide, protonated   
633 HS2 Thiosulfeno radical 2A"Cs
634 H2CO Formaldehyde 1A1C2v
635 H2CO- formaldehyde anion 2A'Cs
636 H2CO- formaldehyde anion   
637 H2CO+ formaldehyde cation 2B2C2v
638 HOCH hydroxycarbene 1A'CS trans
639 HOCH hydroxycarbene 1A'CS cis
640 H2CS Thioformaldehyde 1A1C2v
641 H2CS- thioformaldehyde anion   
642 H2CS- thioformaldehyde anion   
643 H2CS+ thioformaldehyde cation 2B2C2v
644 H2CSe Selenoformaldehyde   
645 H2NO nitroxide 2B1C2v
646 H2NO nitroxide 2A'Cs
647 H2O2 Hydrogen peroxide 1AC2
648 H2O2 Hydrogen peroxide 1AgC2h
649 H2O2+ Hydrogen peroxide cation 2BgC2h
650 H2O2+ Hydrogen peroxide cation 2A1C2v
651 H2OO water oxide   
652 HOSH hydrogen thioperoxide   
653 H2S2 Disulfane 1AC2
654 H2S2+ hydrogen disulfide cation 2BgC2h
655 H2Se2 hydrogen diselenide   
656 CH2OH Hydroxymethyl radical 2AC1
657 CH2OH+ hydroxymethyl cation 1A'Cs
658 CH3O Methoxy radical 2A'C1
659 CH3O- methoxy anion 1A1C3v
660 CH3O+ Methoxy cation 3A1C3v
661 CH3S thiomethoxy 2A'C3v
662 H2CSH+ Thioformaldehyde, protonated 1A'Cs
663 NH2OH hydroxylamine 1A'Cs
664 NH2OH+ Hydroxylamine cation   
665 NH3O Ammonia Oxide 1A1C3v
666 H2POH Phosphinous acid 1A1'CS trans
667 H2POH Phosphinous acid 1A1'CS cis
668 H3PO Phosphine oxide 1A1C3v
669 NH2SH Thiohydroxylamine   
670 NH2SH Thiohydroxylamine   
671 NH3S sulfidoazane   
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 CH3OH+ Methyl alcohol cation 2AC1
677 CH3SH Methanethiol 1A'Cs
678 CH3SH+ Methanethiol cation 2A"Cs
679 SiH3OH silanol   
680 CH3SeH Methane selenol 1A'Cs
681 NH2OH2+ protonated hydroxylamine   
682 NH3OH+ N-protonated hydroxylamine   
683 H2OH2O water dimer 1A'Cs
684 CH3OH2+ Methanol, protonated 1A'Cs
685 CH3SH2+ protonated methylsulfide 1A'Cs
686 H2ONH3 Water Ammonia Dimer 1A'C1
687 H5O2+ Dihydroxonium ion 1AC2
688 LiF lithium fluoride 1ΣC∞v
689 LiCl lithium chloride 1ΣC∞v
690 LiCl- lithium chloride anion 2ΣC∞v
691 LiCl+ lithium chloride cation 2ΠC∞v
692 NaF sodium fluoride 1ΣC∞v
693 NaF- sodium fluoride anion 2ΣC∞v
694 NaF+ sodium fluoride cation 2ΣC∞v
695 KF Potassium Fluoride 1ΣC∞v
696 NaCl Sodium Chloride 1ΣC∞v
697 NaCl- sodium chloride anion 2ΣC∞v
698 NaCl+ sodium chloride cation 2ΠC∞v
699 KCl Potassium Chloride 1ΣC∞v
700 CuF Copper monofluoride 1ΣC∞v
701 LiBr Lithium Bromide 1ΣC∞v
702 LiBr- lithium bromide anion 2ΣC∞v
703 LiBr+ lithium bromide cation 2ΠC∞v
704 CuCl Copper monochloride 1ΣC∞v
705 NaBr Sodium Bromide 1ΣC∞v
706 NaBr- sodium bromide anion 2ΣC∞v
707 NaBr+ sodium bromide cation 2ΠC∞v
708 KBr Potassium Bromide 1ΣC∞v
709 LiF- lithium fluoride anion 2ΣC∞v
710 LiF+ lithium fluoride cation 2ΠC∞v
711 BeF Beryllium monofluoride 2ΣC∞v
712 BeF- Beryllium monofluoride anion 1ΣC∞v
713 BeF+ Beryllium monofluoride cation 1ΣC∞v
714 BeCl beryllium monochloride 2ΣC∞v
715 MgF Magnesium monofluoride 2ΣC∞v
716 MgF- magnesium fluoride anion 1ΣC∞v
717 MgF+ magnesium fluoride cation 1ΣC∞v
718 CaF Calcium monofluoride 2ΣC∞v
719 MgCl magnesium monochloride 2ΣC∞v
720 MgCl- magnesium monochloride anion 1ΣC∞v
721 MgCl+ magnesium monochloride cation 1ΣC∞v
722 CaCl calcium monochloride 2ΣC∞v
723 TiCl Titanium Monochloride 4ΣC∞v
724 ZnF Zinc monofluoride 2ΣC∞v
725 ZnCl Zinc monochloride 2ΣC∞v
726 CaBr Calcium monobromide   
727 BeCl- beryllium monochloride anion 1ΣC∞v
728 BeCl+ beryllium monochloride cation 1ΣC∞v
729 BF Boron monofluoride 1ΣC∞v
730 BF- Boron monofluoride anion 2ΠC∞v
731 BF+ Boron monofluoride cation 2ΣC∞v
732 AlF Aluminum monofluoride 1Σ+C∞v
733 AlF- Aluminum monofluoride anion 2ΠC∞v
734 AlF+ Aluminum monofluoride cation 2ΣC∞v
735 BCl boron monochloride 1ΣC∞v
736 BCl- boron monochloride anion 2ΠC∞v
737 BCl+ boron monochloride cation 2ΣC∞v
738 AlCl Aluminum monochloride 1ΣC∞v
739 AlCl- aluminum monochloride anion 2ΠC∞v
740 AlCl+ aluminum monochloride cation 2ΣC∞v
741 ScF Scandium monofluoride 1ΣC∞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 cation 1ΣC∞v
759 SiCl Clorosilylidyne 2ΠC∞v
760 SiCl- silicon monochloride anion 3ΣC∞v
761 SiCl+ silicon monochloride cation 1ΣC∞v
762 CBr Carbon monobromide 2ΠC∞v
763 GeF Germanium monofluoride 2ΠC∞v
764 GeF+ Germanium monofluoride cation 1ΣC∞v
765 GeCl Germanium monochloride 2ΠC∞v
766 GeCl+ Germanium monochloride cation   
767 SiBr Silicon monobromide 2ΠC∞v
768 SiBr+ Silicon monobromide cation   
769 NF nitrogen fluoride 3ΣC∞v
770 NF nitrogen fluoride 1ΣC∞v
771 NF- nitrogen monofluorine anion 2ΠC∞v
772 NF+ nitrogen monofluoirde cation 2ΠC∞v
773 NCl nitrogen monochloride 3ΣC∞v
774 NCl nitrogen monochloride 1ΣC∞v
775 NCl- nitrogen monochloride anion 2ΠC∞v
776 NCl+ nitrogen monochloride cation 2ΠC∞v
777 PF phosphorus monofluoride 3ΣC∞v
778 PF phosphorus monofluoride 1ΔC∞v
779 PF- phosphorus monofluoride anion 2ΠC∞v
780 PF+ phosphorus monofluoride cation 2ΠC∞v
781 PCl phosphorus chloride 3ΣC∞v
782 PCl phosphorus chloride 1ΣC∞v
783 PCl- phosphorus monochloride anion 2ΠC∞v
784 PCl+ phosphorus monochloride cation 2ΠC∞v
785 AsF Arsenic monofluoride 3ΣC∞v
786 AsF Arsenic monofluoride 1ΔC∞v
787 NBr nitrogen monobromide 3Σ-C∞v
788 AsCl Arsenic monochloride 3ΣC∞v
789 PBr Phosphorus monobromide   
790 FO Oxygen monofluoride 2ΠC∞v
791 FO- flourine oxide anion 1ΣC∞v
792 FO+ fluorine monoxide cation 3ΣC∞v
793 ClO Monochlorine monoxide 2ΠC∞v
794 ClO- chlorine monoxide anion 1ΣC∞v
795 ClO+ chlorine monoxide cation 3ΣC∞v
796 ClO+ chlorine monoxide cation 1ΣC∞v
797 SF Monosulfur monofluoride 2ΠC∞v
798 SF- sulfur monofluoride anion 1ΣC∞v
799 SF+ sulfur monofluoride cation 3ΣC∞v
800 SF+ sulfur monofluoride cation 1ΣC∞v
801 SCl sulfur monochloride 2ΠC∞v
802 SCl- sulfur monochloride anion 1ΣC∞v
803 SCl+ sulfur monochloride cation 3ΣgC∞v
804 SCl+ sulfur monochloride cation 1ΣC∞v
805 BrO Bromine monoxide 2ΠC∞v
806 BrO- Bromine monoxide anion 1ΣC∞v
807 BrO+ Bromine monoxide cation   
808 SeF Selenium monofluoride 2ΠC∞v
809 SBr Sulfur monobromide radical   
810 SBr+ Sulfur monobromide cation   
811 SeCl Selenium monochloride 2ΠC∞v
812 SeBr Selenium monobromide   
813 BrCl Bromine monochloride 1ΣC∞v
814 F2 Fluorine diatomic 1ΣgD∞h
815 F2- flourine diatomic anion 2ΣuD∞h
816 F2+ flourine diatomic cation 2ΠgD∞h
817 ClF Chlorine monofluoride 1Σ+C∞v
818 ClF- clorine monofluoride anion 2ΣC∞v
819 ClF+ clorine monofluoride cation 2ΠC∞v
820 Cl2 Chlorine diatomic 1ΣgD∞h
821 Cl2- chlorine diatomic anion 2ΣuD∞h
822 Cl2+ chlorine diatomic cation 2ΠgD∞h
823 BrF Bromine monofluoride 1ΣC∞v
824 BrF- bromine fluoride anion 2ΣC∞v
825 BrF+ bromine fluoride cation 2ΠC∞v
826 BrCl- bromine chloride anion 2ΣC∞v
827 BrCl+ bromine chloride cation 2ΠC∞v
828 Br2 Bromine diatomic 1ΣgD∞h
829 Br2- bromine diatomic anion 2ΣuD∞h
830 Br2+ bromine diatomic cation 2ΠgD∞h
831 HCF Fluoromethylene 1A'Cs
832 HCF Fluoromethylene 3A"Cs
833 HCCl Chloromethylene 1A'Cs
834 HCCl Chloromethylene 3A"Cs
835 HSiF fluorosilylene   
836 HSiCl Chlorosilylene   
837 HSiBr monobromosilylene   
838 CHBr bromomethylene 1A'Cs
839 CHBr bromomethylene 3A"Cs
840 HOF Hypofluorous acid 1A'Cs
841 DOCl Hypochlorous acid-d 1A'Cs
842 HOCl hypochlorous acid 1A'Cs
843 HOCl+ hypochlorous acid cation   
844 HOBr Hypobromous acid 1A'Cs
845 HOBr+ Hypobromous acid cation 2A"Cs
846 F2H+ Fluorine, protonated 1A'Cs
847 FHF- Hydrogen difluoride anion 1ΣgD∞h
848 ClFH+ Chlorine fluoride, F-protonated   
849 FClH+ Chlorine fluoride, Cl-protonated   
850 Cl2H+ Chlorine, protonated 1A'Cs
851 CH2Br bromomethyl radical 2A'Cs
852 CH2Br bromomethyl radical   
853 CH2F fluoromethyl radical 2ACs
854 CH2F+ fluoromethyl cation   
855 CH2Cl+ chloromethyl cation   
856 CH2Cl chloromethyl radical 2A'Cs
857 CH2Cl chloromethyl radical 2B1C2v
858 NH2F monofluoroamine 1A'Cs
859 NH2Cl chloramine 1A'Cs
860 CH3F+ methyl fluoride cation   
861 CD3F methylfluoride-d3 1A1C3v
862 CH3F Methyl fluoride 1A1C3v
863 CD3Cl methyl chloride d3 1A1C3v
864 CH3Cl Methyl chloride 1A1C3v
865 CH3Cl+ Methyl chloride cation   
866 SiH3F monofluorosilane 1A1C3v
867 SiH3Cl chlorosilane 1A1C1
868 CH3Br methyl bromide 1A1C3v
869 GeH3F monofluorogermane   
870 GeH3Cl monochlorogermane   
871 SiH3Br bromosilane 1A1C3v
872 NH3Cl+ protonated monochloroammonia   
873 CH3ClH+ methyl chloride, protonated   
874 NH4Cl Ammonium chloride   
875 LiNe+ Lithium Neon cation   
876 Ne2+ Neon diatomic cation 2ΣuD∞h
877 Ar2 Argon diatomic 1SgD∞h
878 Ar2+ Argon diatomic cation 2ΣuD∞h
879 Li3 Lithium trimer 2B2C2v
880 Li3+ Lithium trimer cation 1A1'D3h
881 C3 carbon trimer 1ΣgD∞h
882 C3 carbon trimer 1A1C2v
883 C3+ carbon trimer cation 2ΣuD∞h
884 SiC2 Silicon dicarbide   
885 C3H3 cyclopropenyl radical 2A'Cs
886 C3H3 Propargyl radical 2B1Cs
887 C3H3+ Propargyl cation 1A1C2v
888 C3H4 cyclopropene 1A1C2v
889 CH2CCH2 allene 1A1D2d
890 CH3CCH propyne 1A'C3v
891 C3H5 Allyl radical 2A2C2v
892 C3H5+ Allyl cation 1A1C2v
893 CH3CHCH 1-propenyl radical 2A'Cs
894 Zn(CH3)2 dimethyl zinc 1A1'D3h
895 C3H6 Cyclopropane 1A1'D3h
896 CH2CHCH3 Propene 1A'Cs
897 C3H7 n-Propyl radical 2A"C1
898 C3H7+ cyclopropane, protonated   
899 CH3CHCH3 Isopropyl radical 2AC2
900 CH3CHCH3+ Isopropyl cation 1AC2
901 C3H8 Propane 1A1C2v
902 SiH2(CH3)2 dimethylsilane 1A1C2v
903 Si3H8 trisilane   
904 LiCN lithium cyanide 1ΣC*V LiCN
905 LiCN lithium cyanide 1A'Cs
906 LiCN lithium cyanide 1ΣC*V LiNC
907 NaCN Sodium Cyanide 1ΣC∞v
908 NaCN Sodium Cyanide 1ACs
909 NaCN Sodium Cyanide 1ΣC∞v
910 KCN Potassium cyanide 1ΣC∞v
911 KCN Potassium cyanide 1ΣC∞v
912 KCN Potassium cyanide 1A'Cs
913 ZnCN Zinc monocyanide 2ΣC∞v
914 ZnNC Zinc isocyanide 2ΣC∞v
915 AlCN Aluminum monocyanide   
916 AlNC Aluminum isocyanide   
917 CN2 3H-Diazirin-3-ylidene 1A1C2v
918 CNN Diazocarbene   
919 NCN Cyanoimidogen 3ΣgD∞h
920 NCN Cyanoimidogen 1ΣgD∞h
921 N3 azide radical 2ΠgD∞h
922 N3+ azide cation 3ΣgD∞h
923 N3+ azide cation 3ΣC∞v
924 HCCN cyanomethylene 3A"Cs
925 HCCN cyanomethylene 3ΣC∞v
926 HCCN cyanomethylene   
927 HN3 hydrogen azide 1A'Cs
928 HN3+ Hydrazoic acid cation   
929 HNCNH diiminomethane 1AC2
930 CH2N2 diazirine 1A1C2v
931 CH2NN diazomethane 1A1C2v
932 NH2CN cyanamide 1A'Cs
933 NH2CN cyanamide 1A1C2v
934 HNNNH+ 1,2-Triazadienium   
935 NH2NN+ hydrazoic acid, protonated   
936 CH3CN Acetonitrile 1A1C3v
937 CH3CN- acetonitrile anion 2EC3v
938 CH3CN- acetonitrile anion 2A'Cs
939 CH3CN+ Acetonitrile cation 2EC3v
940 CH3CN+ Acetonitrile cation 2A"Cs
941 CH3NC methyl isocyanide 1A1C3v
942 CHNCH2 2H-Azirine   
943 CHNHCH 1H-Azirine   
944 H2CCNH Ethenimine   
945 H2CNCH methyleneaminomethylene   
946 HCCNH2 Ethynamine   
947 HCNCH2+ 2H-Azirine cation   
948 HNCNH2+ diiminomethane, protonated 1A'Cs
949 NCNH3+ Cyanamide, protonated 1A1C3v
950 NH2CNH+ cyanamide, cn protonated   
951 NH3CN+ cyanamide, amine protonated   
952 CH2CHNH vinylazine 2A"CS cis
953 CH2CHNH vinylazine 2A"CS trans
954 CH3CHN methylmethaniminyl radical 2A'Cs
955 NHCHNH2 aminomethanimine 1AC1
956 C2H5N Aziridine 1A'C1
957 CH2CHNH2 aminoethene 1AC1
958 CH3CHNH ethanimine 1A'CS NH up
959 CH3CHNH ethanimine 1A'CS NH down
960 C2H5NH+ Protonated Aziridine 1A1C2v
961 C2H6N+ aziridine, protonated 1A1C2v
962 NH2CH2NH2 diaminomethane 1A1C2v
963 CH3CH2NH2 Ethylamine 1A'Cs
964 CH3CH2NH2 Ethylamine   
965 CH3NHCH3 Dimethylamine 1A'Cs
966 CH3PHCH3 dimethylphosphine 1A'Cs
967 (CH3)2NH2+ dimethylammonium cation 1A1C2v
968 CH3CH2NH3+ ethylamine, protonated 1A'Cs
969 Li2O dilithium oxide 1ΣgD∞h
970 Li2O+ dilithium oxide cation 2ΠD∞h
971 Li2S dilithium sulfide 1ΣGD∞h
972 Li2S dilithium sulfide 1A1C2v
973 Na2O disodium monoxide 1ΣgLinear
974 Na2O disodium monoxide 1A1C2v
975 Na2S Sodium sulfide   
976 Na2S Sodium sulfide   
977 LiO2 Lithium dioxide   
978 NaO2 Sodium superoxide   
979 CCO Dicarbon monoxide 3ΣC∞v
980 CCO Dicarbon monoxide 1ΠC∞v
981 NCO isocyanato radical 2ΠC∞v
982 SCN thiocyanato radical 2ΠC∞v
983 BO2 Boron dioxide 2A'D∞h
984 N2O Nitrous oxide 1ΣC∞v
985 N2O- Nitrous oxide anion 2A'Cs
986 N2O+ Nitrous oxide cation 2ΠC∞v
987 NNS Nitrogen sulfide 1ΣC∞v
988 PPO Phosphorus oxide phosphide 1ΣC∞v
989 CO2 Carbon dioxide 1ΣgD∞h
990 CO2- Carbon dioxide anion 2A1C2v
991 CO2+ Carbon dioxide cation 2ΠgD∞h
992 CO2+ Carbon dioxide cation 2ΠC∞v
993 OCS Carbonyl sulfide 1ΣC∞v
994 OCS+ Carbonyl sulfide cation 2ΠC∞v
995 SiO2 silicon dioxide 1ΣgD∞h
996 CS2 Carbon disulfide 1ΣgD∞h
997 CS2- Carbon disulfide anion 2A1C2v
998 CS2+ Carbon disulfide cation 2ΠD∞h
999 TiO2 Titanium dioxide 1A1C2v
1000 SiS2 Silicon disulfide 1ΣGD∞h
1001 GeO2 Germanium dioxide 1ΣgD∞h
1002 OCSe Carbonyl selenide 1ΣC∞v
1003 SCSe Carbon sulfide selenide   
1004 GeS2 Germanium disulfide 1ΣGD∞h
1005 CSe2 Carbon diselenide 1A1D∞h
1006 NO2 Nitrogen dioxide 2A1C2v
1007 NO2- Nitrogen dioxide anion 1A1C2v
1008 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1009 NSO sulfinyl amidogen   
1010 PO2 Phosphorus dioxide 2A1C2v
1011 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1012 SNO Nitrogen oxide sulfide   
1013 AsO2 Aresenic dioxide 2A1C2v
1014 O3 Ozone 1A1Cs
1015 O3- Ozone anion 2B1C2v
1016 O3+ Ozone cation 2A1C2v
1017 SO2 Sulfur dioxide 1A1C2v
1018 SO2- Sulfur dioxide anion 2B1C2v
1019 SO2+ Sulfur dioxide cation 2A1C2v
1020 SSO Disulfur monoxide 1A'Cs
1021 S3 Sulfur trimer 1A1C2v
1022 S3 Sulfur trimer   
1023 S3- Sulfur trimer anion 2B1C2v
1024 S3+ Sulfur trimer cation 2B2C2v
1025 SeO2 Selenium dioxide 1A1C2v
1026 SeO2+ Selenium dioxide cation 2A1C2v
1027 HCCO ketenyl radical 2ΠC∞v
1028 HCCO ketenyl radical 2A"Cs
1029 HCNO fulminic acid 1ΣC∞v
1030 HCNO fulminic acid 1A'Cs
1031 HNCO Isocyanic acid 1A'Cs
1032 HOCN cyanic acid 1A'Cs
1033 HNCS Isothiocyanic acid   
1034 HSCN thiocyanic acid 1A'Cs
1035 HCO2- formate anion 1A1C2v
1036 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1037 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1038 HCOO formate neutral radical 2A'Cs
1039 HOCO Hydrocarboxyl radical 1A'cis
1040 HOCO Hydrocarboxyl radical 1A'trans
1041 HOCO+ Hydrocarboxyl cation 1A'Cs
1042 HNO2 Nitrous acid 1A'Cs
1043 HNO2+ nitrous acid cation 2A'Cs
1044 O3H+ protonated ozone 1A'Cs
1045 O3H+ protonated ozone   
1046 SO2H+ protonated sulfur dioxide 1A'Cs
1047 C2H2O Oxirene 1A1C2v
1048 CH2CO Ketene 1A1C2v
1049 CH2CO+ Ketene cation 2B1C2v
1050 HCCOH ethynol 1A'Cs
1051 CH2CS Thioketene   
1052 Be(OH)2 Beryllium hydroxide   
1053 Be(OH)2 Beryllium hydroxide   
1054 Mg(OH)2 Magnesium dihydroxide 1AC2
1055 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1056 NH2NO Nitrosamide 1AC1
1057 CH2O2 Dioxirane 1A1C2v
1058 H2COO Dioxymethyl radical 2A'Cs
1059 H2COO+ dioxymethyl cation 2A'Cs
1060 HCOOH Formic acid 1A'Cs
1061 HCOOH Formic acid   
1062 H2O3 Hydrogen trioxide 1AC2
1063 HSSSH trisulfane 1AC2
1064 HSSSH trisulfane 1A'Cs
1065 NaOCH3 Sodium methoxide 1A1C3v
1066 CH2BOH hydroxy(methylene)borane 1A'Cs
1067 BH3CO Borane carbonyl 1A1C3v
1068 CH3BO Borane, methyloxo- 1A1C3v
1069 CH2COH+ ketene, protonated   
1070 CH3CO Acetyl radical 2A'Cs
1071 CH3CO- Acetyl anion 1A'Cs
1072 CH3CO+ acetyl cation 1A1C3v
1073 CH2NOH formaldoxime 1A'Cs
1074 CH3NO nitrosomethane 1A'Cs
1075 CHONH2 formamide 1A'Planar
1076 CHONH2 formamide 1ANon-Planar
1077 CNOH3 1,2-oxaziridine 1AC1
1078 HOCHNH hydroxymethylimine 1A'CS H all up
1079 HOCHNH hydroxymethylimine 1A'CS OH down
1080 HOCHNH hydroxymethylimine 1A'CS CH up
1081 CHSNH2 thioformamide   
1082 NHCHSH Methanimidothioic acid   
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 H2OH2CO water formaldehyde dimer 1AC1
1102 C2H4OH+ ethylene oxide, protonated 1A'Cs
1103 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1104 CH2CH2OH 2-hydroxy ethyl radical 2AC1
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 CH3OHH2O methanol water dimer 1A'C1
1117 H2OCH3OH water methanol dimer 1AC1
1118 CuF2 Copper difluoride 2ΠgD∞h
1119 ZnF2 Zinc difluoride 1ΣGD∞h
1120 CNF iso cyanogen fluoride 1ΣC∞v
1121 FCN Cyanogen fluoride 1ΣC∞v
1122 ClCN chlorocyanogen 1ΣC∞v
1123 BrCN Cyanogen bromide 1ΣC∞v
1124 FBO Boron monofluoride monoxide   
1125 BeF2 Beryllium fluoride 1ΣgD∞h
1126 MgF2 Magnesium fluoride 1ΣgD∞h
1127 BeCl2 Beryllium chloride 1ΣgD∞h
1128 MgCl2 Magnesium dichloride 1ΣgC2v
1129 CaCl2 Calcium Chloride 1ΣgD∞h
1130 BeBr2 Beryllium bromide   
1131 CaBr2 Calcium dibromide   
1132 CaF2 Calcium difluoride 1ΣgC2v
1133 FCO Carbonyl fluoride 2A'Cs
1134 FCO+ Carbonyl fluoride cation 1ΣC∞v
1135 ClCO carbonyl monochloride 2A'Cs
1136 BF2 Boron difluoride radical 2A1C2v
1137 FNO Nitrosyl fluoride 1A'Cs
1138 ClNO Nitrosyl chloride 1A'Cs
1139 FNS Thionitrosyl fluoride 1A'Cs
1140 FSN Thiazyl fluoride 1A'Cs
1141 OPCl Phosphorus oxychloride   
1142 CF2 Difluoromethylene 1A1D∞h
1143 CF2- Difluoromethylene anion 2B1C2v
1144 CF2+ Difluoromethylene cation 2A1C2v
1145 CFCl chlorofluoromethylene 1A'Cs
1146 SiF2 Silicon difluoride 1A1C2v
1147 SiF2 Silicon difluoride 3B1C2v
1148 SiF2+ Silicon difluoride cation 2A1C2v
1149 CCl2 dichloromethylene 1A1C2v
1150 CCl2+ dichloromethylene cation 2A1C2v
1151 SiCl2 Dichlorosilylene 1A1C2v
1152 GeF2 Germanium difluoride 1A1C2v
1153 GeCl2 Germanium dichloride 1A1C2v
1154 CBr2 dibromomethylene 1A1C2v
1155 CBr2 dibromomethylene 3B1C2v
1156 FOO Dioxygen monofluoride radical 2A"Cs
1157 FOO+ Fluorine dioxide cation   
1158 ClOO chloroperoxy radical 2A"Cs
1159 ClOO+ chloroperoxy cation 1A'Cs
1160 OClO Chlorine dioxide 2B1D∞h
1161 OClO- Chlorine dioxide anion 1A'Cs
1162 OClO+ Chlorine dioxide cation 1A1C2v
1163 ClSO Sulfur chloride oxide 2A"Cs
1164 ClS2 Sulfur chloride 2A"Cs
1165 BrOO Bromine dioxide   
1166 OBrO Bromine dioxide radical 2B1C2v
1167 NF2 Difluoroamino radical 2B1C2v
1168 NF2+ Difluoroamino cation 1A1C2v
1169 PF2 Phosphorus difluoride   
1170 PF2+ Phosphorus difluoride cation   
1171 FClO chlorosyl fluoride 1A'Cs
1172 F2O Difluorine monoxide 1A1C2v
1173 ClOF Chlorine hypofluorite 1A'Cs
1174 SF2 sulfur difluoride 1A1C2v
1175 SF2- sulfur difluoride anion 2A'Cs
1176 SF2- sulfur difluoride anion 2ΠD∞h
1177 SF2+ sulfur difluoride cation 2B1C2v
1178 Cl2O Dichlorine monoxide 1A1C2v
1179 SCl2 Sulfur dichloride 1A1C2v
1180 SeF2 Selenium difluoride   
1181 SeCl2 Selenium Dichloride   
1182 SBr2 Sulfur dibromide   
1183 SeBr2 Selenium dibromide   
1184 F3- trifluoride anion 1ΣgD∞h
1185 Cl3- trichloride anion 1ΣgD∞h
1186 Br3- tribromide anion   
1187 SFCl Sulfur chloride fluoride   
1188 HCCF Fluoroacetylene 1ΣC∞v
1189 HCCCl Chloroacetylene 1ΣC∞v
1190 HCCBr bromoacetylene 1ΣC∞v
1191 HFCO formyl fluoride 1A'Cs
1192 HFCO+ formyl fluoride cation 2A'Cs
1193 BHF2 Difluoroborane 1A1C2v
1194 BHCl2 Borane, dichloro- 1A1C2v
1195 CHCl2 dichloromethyl radical 2B1C2v
1196 CHCl2 dichloromethyl radical 2A'Cs
1197 CHF2 difluoromethyl radical 2ACs
1198 CHF2+ difluoromethyl cation   
1199 CHFCl Chlorofluoromethyl radical   
1200 CHFCl+ Chlorofluoromethyl cation   
1201 CHCl2+ dichloromethyl cation   
1202 CHBr2 dibromomethyl radical   
1203 NHF2 difluoramine   
1204 NHCl2 dichloroamine   
1205 CH2F2 Methane, difluoro- 1A1C2v
1206 CH2FCl fluorochloromethane 1A'Cs
1207 SiH2F2 difluorosilane   
1208 CH2Cl2 Methylene chloride 1A1C2v
1209 CH2BrF Methane, bromofluoro- 1A'Cs
1210 CH2BrCl Methane, bromochloro- 1A'Cs
1211 CH2Br2 dibromomethane 1A1C2v
1212 SiH2Cl2 dichlorosilane 1A1C2v
1213 CH3MgBr Methyl Magnesium Bromide   
1214 CH2CHF Ethene, fluoro- 1A'Cs
1215 CH2CHF+ fluoroethene cation 2A"Cs
1216 C2H3Cl Ethene, chloro- 1A'Cs
1217 C2H3Br vinyl bromide 1A'Cs
1218 CH2FOH fluoromethanol   
1219 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1220 CHClCH3 1-chloroethyl radical 2AC1
1221 C2H5F fluoroethane 1A'Cs
1222 CH3CH2Cl Ethyl chloride 1A'Cs
1223 C2H5Br Ethyl bromide 1A'Cs
1224 KrF2 Krypton difluoride 1ΣGD∞h
1225 B4H10 Tetraborane(10) 1A1C2v
1226 C4 Carbon tetramer 3ΣgD∞h
1227 C4 Carbon tetramer   
1228 C4+ Carbon tetramer cation 2ΠgD∞h
1229 C4H2 Diacetylene 1ΣgD∞h
1230 C4H2+ diacetlyene cation 2ΠgD∞h
1231 C2H3CCH 1-Buten-3-yne 1A'C1
1232 C4H4 cyclobutadiene 1AgD2h
1233 C4H4 Tetrahedrane   
1234 H2CCCCH2 Butatriene 1AgD2h
1235 C4H6 1-Methylcyclopropene 1AC1
1236 C4H6 Cyclobutene 1A1C2v
1237 C4H6 Methylenecyclopropane 1A1C2v
1238 CH2CCHCH3 1,2-Butadiene 1A'C1
1239 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1240 CH2CHCHCH2 1,3-Butadiene 1AC2
1241 CH3CCCH3 2-Butyne 1A1'D3h
1242 CHCCH2CH3 1-Butyne 1A'Cs
1243 CH3CHCHCH2 methylallyl radical 2A"Cs
1244 C4H8 methylcyclopropane 1A'Cs
1245 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1246 CH2CHCH2CH3 1-Butene 1AC1
1247 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1248 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1249 Al(CH3)3 trimethyl aluminum 1A'C3h
1250 C(CH3)3 Tert-butyl radical 2A"C3v
1251 CH2CH(CH3)2 Isobutyl radical 2A'C1
1252 CH3CHCH2CH3 2-Butyl radical 1AC1
1253 CH3CH(CH3)CH3 Isobutane 1A1C3v
1254 CH3CH2CH2CH3 Butane 1AgAnti
1255 CH3CH2CH2CH3 Butane 1AGauche
1256 SiH(CH3)3 trimethylsilane 1A1C3v
1257 Li3N trilithium nitride 1A'D3h
1258 Li3N trilithium nitride 1A1C3v
1259 C2N2 Cyanogen 1ΣgD∞h
1260 C2N2+ Cyanogen cation 2ΠgD∞h
1261 P4 Phosphorus tetramer 1A1Td
1262 As4 Arsenic tetramer 1A1Td
1263 HCCCN Cyanoacetylene 1ΣC∞v
1264 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1265 H2CNCN cyanamide, methylene   
1266 HNCCNH Ethenediimine   
1267 C3H3N acrylonitrile 1A'Cs
1268 C3H3N+ acrylonitrile cation 2A"Cs
1269 CH3N3 methyl azide 1A'Cs
1270 NH2CCNH2 Diaminoacetylene 1AC2
1271 NH2CH2CN Aminoacetonitrile 1A'Cs
1272 CH3NHN2+ methyl azide, protonated 1AC1
1273 C2H5CN ethyl cyanide 1A'Cs
1274 CH5N3 Guanidine 1AC1
1275 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1276 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1277 H2NCHCHNH2 diaminoethylene   
1278 CH6N3+ guanidinium 1A1'D3h
1279 CH6N3+ guanidinium 1A1D3
1280 C3H7N Cyclopropylamine 1A'C1
1281 CH7N3 triaminomethane   
1282 C4H8 cyclobutane 1A1D2d
1283 C2H8N2 Ethylenediamine 1AgC2h
1284 CH3NHNHCH3 dimethyl hydrazine 1AC2
1285 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1286 N(CH3)3 Trimethylamine 1A1C3v
1287 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1288 P(CH3)3 trimethylphosphine 1A1C3v
1289 N(SiH3)3 trisilylamine   
1290 (CH3)3NH+ protonated trimethyl amine   
1291 C3H7NH3+ n-propylamine, protonated 1A'Cs
1292 K2O2 dipotassium dioxide   
1293 C3O Tricarbon monoxide 1ΣC∞v
1294 B2O2 Diboron dioxide 1ΣgD∞h
1295 ONNO NO dimer 1Agtrans C2H
1296 ONNO NO dimer 1A1cis C2V
1297 S2N2 Disulfur dinitride 1AGD2h
1298 CO3-- carbonate 1A1'D3h
1299 CS3-- Carbonotrithioate   
1300 NO3 Nitrogen trioxide 2A1'all bonds equal
1301 NO3- nitrate anion 1A1'D3h
1302 NO3+ nitrogen trioxide cation 1A1C2v
1303 SO3 Sulfur trioxide 1A1'D3h
1304 SO3-- Sulfate dianion   
1305 SO3+ Sulfur trioxide cation 2A2'D3h
1306 SeO3 selenium trioxide 1A1'D3h
1307 S4 Sulfur tetramer   
1308 S4 Sulfur tetramer   
1309 S4 Sulfur tetramer   
1310 HCO3- bicarbonate anion 1A'Cs
1311 HCO3- bicarbonate anion   
1312 HNO3 Nitric acid 1A'Cs
1313 HSO3 Hydroxysulfonyl radical 2AC1
1314 NH2NO2 nitramide 1A'Cs
1315 C3H2O Propadienal   
1316 C3H2O Propadienal   
1317 C2H2O2 Ethanedial 1AgC2h
1318 C2H2O2+ Ethanedial cation 2AGC2h
1319 H2NO3+ Nitric Acid, Protonated 1A1C2v
1320 H2SO3 Sulfurous acid 1A'Cs
1321 C2H3NO Nitrosoethylene   
1322 CH3NCO methylisocyante   
1323 HOCH2CN cyanomethanol   
1324 CH3COO- acetate anion 1A'eclipsed
1325 CH3NO2 Methane, nitro- 1A'Cs
1326 CH3ONO Methyl nitrite 1A'C1
1327 NH2COOH Carbamic acid 1A'Cs
1328 NH2COOH Carbamic acid 1AC1
1329 H3BO3 Boric acid 1A'C3h
1330 H3AlO3 Aluminum hydroxide   
1331 H3CO3+ carbonic acid, protonated 1A'C3h
1332 C3H4O 2-Propyn-1-ol 1A'Cs
1333 C3H4O allenol 1A'Cs
1334 C3H4O Cyclopropanone 1A1C2v
1335 C3H4O Methylketene 1A'Cs
1336 CH2CHCHO Acrolein 1A'Cs
1337 CH2CHCHO Acrolein   
1338 NH2CONH2 Urea 1AC2
1339 NH2CONH2 Urea 1A'Cs
1340 NH2CONH2 Urea 1A1C2v
1341 NH2CONH2+ Urea cation 2A2C2
1342 NH2CSNH2 Thiourea 1AC2
1343 C2H4O2 1,3-dioxetane 1AgD2h
1344 CH3COOH Acetic acid 1A'Cs
1345 CH3OCHO methyl formate 1A'Cs
1346 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1347 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1348 NH3COOH+ protonated Carbamic acid 1A'Cs
1349 H2OHCOOH Water formic acid dimer 1 1AC1
1350 H2OHCOOH Water formic acid dimer 2 1AC1
1351 HCOOHH2O Formic acid water dimer 1AC1
1352 CH3COCH2 Acetonyl radical 2A"Cs
1353 CH2C(OH)NH2 1-amino vinyl alchohol   
1354 CH3C(OH)=NH Ethaninidic acid   
1355 CH3CHNOH Acetaldoxime 1A'CS trans
1356 CH3CHNOH Acetaldoxime 1A'CS cis
1357 CH3CONH2 Acetamide 1A'C1
1358 HCONHCH3 N-methylformamide 1A'CS cis
1359 HCONHCH3 N-methylformamide 1A'CS trans
1360 CH3CSNH2 Ethanethioamide   
1361 CH5N2O+ urea, N-protonated 1A'Cs
1362 H2NCOHNH2+ urea, protonated 1A'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 3A"Cs
1373 CH3COCH3- acetone anion 2A'Cs
1374 C3H6S Thietane 1A'Cs
1375 C3H6S Thiirane, methyl- 1AC1
1376 CH3CSCH3 Thioacetone 1A1C2v
1377 C2H6O2 1,2-Ethanediol 1AgC2h
1378 CH3OOCH3 dimethylperoxide 1AgC2h
1379 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1380 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1381 CH3SSCH3 Disulfide, dimethyl 1AC2
1382 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1383 C3H7OH 1-Propanol 1A'Cs
1384 C3H7OH 1-Propanol   
1385 CH3CHOHCH3 Isopropyl alcohol 1AC1
1386 CH3OC2H5 Ethane, methoxy- 1A'Cs
1387 C3H7SH 1-Propanethiol 1A'Cs
1388 CH3CHSHCH3 2-Propanethiol 1A'Cs
1389 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1390 H2OCH3OCH3 water dimethylether dimer 1AC1
1391 Li2F2 Lithium fluoride dimer   
1392 Na2Cl2 Disodium dichloride 1AgC2h
1393 C2F2 difluoroacetylene 1ΣgD∞h
1394 C2Cl2 dichloroacetylene 1ΣgC2h
1395 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1396 FNO2 Nitryl fluoride 1A1C2v
1397 FONO Nitrosyl hypofluorite 1A'CS cis
1398 ClNO2 Nitryl chloride 1A1C2v
1399 ClONO chlorine nitrite 1A'CS cis
1400 N2F2 (Z)-Difluorodiazene 1A1C2v
1401 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1402 CF2O Carbonic difluoride 1A1C2v
1403 CF2O+ Carbonic difluoride cation   
1404 COFCl Carbonic chloride fluoride 1A'Cs
1405 CCl2O Phosgene 1A1C2v
1406 Cl2CS Thiophosgene 1A1C2v
1407 BF3 Borane, trifluoro- 1A'D3h
1408 BF3+ boron trifluoride cation 2B2C2v
1409 BF3+ boron trifluoride cation   
1410 AlF3 Aluminum trifluoride 1A1'D3h
1411 BClF2 Chlorodifluoroborane   
1412 AlF2Cl Aluminum chloride difluoride 1A1C2v
1413 ScF3 Scandium trifluoride 1A1'D3h
1414 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1415 BCl3 Borane, trichloro- 1A1'D3h
1416 BCl3+ Boron Trichloride cation   
1417 GaF3 Gallium trifluoride 1A1'D3h
1418 AlCl3 Aluminum trichloride 1A1'D3h
1419 GaCl3 Gallium trichloride 1A1'D3h
1420 BBr3 Boron tribromide 1A1'D3h
1421 ClO3- chlorate anion 1A1C3v
1422 CF3 Trifluoromethyl radical 2A1C3v
1423 CF3- Trifluoromethyl anion 1A1C3v
1424 CF3+ Trifluoromethyl cation 1A1'D3h
1425 CF2Cl difluorochloromethyl radical   
1426 SiF3 Silicon trifluoride radical 2A1C3v
1427 SiF3+ Silicon trifluoride cation 1A1'D3h
1428 CFCl2 dichlorofluoromethyl radical   
1429 CCl3 Trichloromethyl radical 2A1C3
1430 CCl3- Trichloromethyl anion 1A1C3v
1431 CCl3+ Trichloromethyl cation 1A1'D3h
1432 SiCl3 trichlorosilyl radical 2A1C3v
1433 SiCl3+ trichlorosilyl cation 1A1'D3h
1434 CBr3 tribromomethyl radical   
1435 FOOF Perfluoroperoxide 1AC2
1436 ClO2F Chloryl fluoride 1A'Cs
1437 F2SO Thionyl Fluoride 1A'Cs
1438 ClOOCl Dichlorine dioxide 1AC2
1439 FSSF Difluorodisulfane 1AC2
1440 S2F2 Thio-thionyl fluoride 1A'Cs
1441 SOCl2 thionyl chloride 1A'Cs
1442 SSCl2 Thiothionyl chloride   
1443 SeOCl2 selenium oxychloride 1A'Cs
1444 NF3 Nitrogen trifluoride 1A1C3v
1445 NF3- Nitrogen trifluoride anion 2A1C3v
1446 NF3+ Nitrogen trifluoride cation 2A1C3v
1447 PF3 Phosphorus trifluoride 1A1C3v
1448 NCl3 nitrogen trichloride 1A1C3v
1449 PCl3 Phosphorus trichloride 1A1C3v
1450 AsCl3 Arsenous trichloride 1A1C3v
1451 NBr3 Nitrogen Tribromide 1A1C3v
1452 PBr3 Phosphorus tribromide 1A1C3v
1453 ClSSCl Disulfur dichloride 1AC2
1454 SF3 Sulfur trifluoride 2A'Cs
1455 ClF3 Chlorine trifluoride 1A1'D3h
1456 ClF3 Chlorine trifluoride 1A1C2v
1457 BrF3 Bromine trifluoride 1A1C2v
1458 HClO3 Chloric Acid 1A'Cs
1459 HClO3 Chloric Acid 1AC1
1460 CHF3 Methane, trifluoro- 1A1C3v
1461 CHF2Cl difluorochloromethane 1A'Cs
1462 SiHF3 trifluorosilane   
1463 CHFCl2 fluorodichloromethane 1A'Cs
1464 CDCl3 trichloromethane-d 1A1C3v
1465 CHCl3 Chloroform 1A1C3v
1466 CHBrF2 Methane, bromodifluoro- 1A'Cs
1467 SiHCl3 Trichlorosilane 1A1C3v
1468 CHFClBr fluorochlorobromomethane 1AC1
1469 CHBrCl2 Methane, bromodichloro- 1A'Cs
1470 CHBr2F dibromofluoromethane   
1471 CHClBr2 Methane, dibromochloro- 1A'Cs
1472 CHBr3 bromoform 1A1C3v
1473 NF3H+ protonated nitrogen trifluoride 1A1C3v
1474 AsF3H+ Arsenic trifluoride, protonated   
1475 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1476 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1477 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1478 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1479 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1480 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1481 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1482 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1483 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1484 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1485 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1486 CH3COF Acetyl fluoride 1A'NULL
1487 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1488 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1489 CH3COCl Acetyl Chloride 1A'Cs
1490 C2H4F2 1,2-difluoroethane 1AgC2H anti
1491 C2H4F2 1,2-difluoroethane 1AC2 gauche
1492 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1493 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1494 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1495 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1496 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1497 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1498 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1499 CH2BrCH2Cl 1-bromo-2-chloroethane   
1500 CH2BrCH2Cl 1-bromo-2-chloroethane   
1501 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1502 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1503 CH2CHCH2F Allyl Fluoride   
1504 CH2CHCH2F Allyl Fluoride   
1505 CH3CHCHF trans-1-Fluoro-1-propene   
1506 C3H5Cl 1-Propene, 3-chloro- 1AC1
1507 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1508 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1509 CH2FCH2OH 2-fluoroethanol   
1510 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1511 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1512 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1513 CH2FCH2CH3 1-Fluoropropane   
1514 CH3CHFCH3 2-Fluoropropane 1A'Cs
1515 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1516 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1517 CH3CH2CH2Br n-propyl bromide 1A'Cs
1518 CH3CHBrCH3 i-propyl bromide 1A'Cs
1519 B5H9 pentaborane9   
1520 C5H4 pentatetraene   
1521 C5H5 cyclopentadienyl radical 2E1"D5h
1522 C5H5 cyclopentadienyl radical 2B1C2v
1523 C5H5- cylopentadienyl anion 1A1'D5h
1524 C5H6 1,3-Cyclopentadiene 1A1C2v
1525 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1526 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1527 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1528 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1529 C5H6 Cyclopropylacetylene 1A'C1
1530 C5H6 Propellane 1A1D3h
1531 C5H7 1,3-pentadienyl radical 2B1C2v
1532 C5H7 cyclopentenyl radical 2A2C2v
1533 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1534 C5H8 1,2-Pentadiene 1A'C1
1535 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1536 C5H8 1,3-Pentadiene, (E)- 1A'C1
1537 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1538 C5H8 1,4-Pentadiene 1AC2
1539 C5H8 1-pentyne 1A'Cs
1540 C5H8 2,3-Pentadiene 1AC1
1541 C5H8 Bicyclo[1.1.1]pentane   
1542 C5H8 Cyclobutane, methylene- 1A'Cs
1543 C5H8 Cyclopentene 1A'Cs
1544 C5H8 Ethenylcyclopropane 1A'Cs
1545 C5H10 1-Butene, 2-methyl- 1AC1
1546 C5H10 2-Butene, 2-methyl- 1A'Cs
1547 C5H10 2-Pentene, (E)- 1A'Cs
1548 C5H10 2-Pentene, (Z)- 1AC1
1549 C5H10 Cyclopentane 1AC1
1550 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1551 CH2CHCH2CH2CH3 1-pentene 1AC1
1552 CH2CHCH2CH2CH3 1-pentene 1AC1
1553 C5H11 2-Methylbut-2-yl radical 1AC1
1554 C5H12 Butane, 2-methyl- 1AC1
1555 C5H12 Pentane 1A1C2v
1556 C5H12 Propane, 2,2-dimethyl- 1A1Td
1557 Si(CH3)4 tetramethylsilane 1A1Td
1558 N2O3 Dinitrogen trioxide 1A'Cs
1559 C3H2N2 Malononitrile 1A1Cs
1560 CH2N4 1H-Tetrazole 1A'Cs
1561 C3H3N2 imidazolyl radical 2B1C2v
1562 C3H3N2- imidizolyl anion 1A1C2v
1563 C4H4N pyrrolide radical 2A2C2v
1564 C4H4N- pyrrolide anion 1A1C2v
1565 C3H4N2 1H-Imidazole 1A'Cs
1566 C3H4N2 1H-Pyrazole 1A'Cs
1567 C3H4N2 2H-Imidazole 1A1C2v
1568 C3H4N2 4H-Imidazole 1A'Cs
1569 C4H5N (E)-2-Butenenitrile 1A'Cs
1570 C4H5N (Z)-2-Butenenitrile 1A'Cs
1571 C4H5N Cyclopropanecarbonitrile 1A'Cs
1572 C4H5N Pyrrole 1A1C2v
1573 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1574 C4H6N+ pyrrole, beta-protonated 1A'Cs
1575 C4H6N+ pyrrole, protonated 1A1C2v
1576 C3H6N2 3-Aminopropionitrile 1A'Cs
1577 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1578 CH3CH2CH2CN Butanenitrile 1A'Cs
1579 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1580 C5H8 Spiropentane 1A1D2d
1581 C4H9N Cyclobutylamine 1A'Cs
1582 C4H9N Pyrrolidine 1A'Cs
1583 C3H10N2 1,2-Diaminopropane 1AC1
1584 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1585 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1586 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1587 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1588 NH(C2H5)2 diethylamine 1A'Cs
1589 NC4H12+ tetramethyl ammonium cation 1A1Td
1590 C3O2 Carbon suboxide 1ΣGD∞h
1591 C3O2+ Carbon suboxide cation 2ΠUD∞h
1592 B2O3 diboron trioxide   
1593 B2O3 diboron trioxide   
1594 MgCO3 Magnesium Carbonate 1A1C2v
1595 BeCO3 Beryllium Carbonate 1A1C2v
1596 CaCO3 Calcium Carbonate 1A1C2v
1597 ONONO Nitrosyl nitrite 1A1C2v
1598 PO4--- phosphate 1A1Td
1599 SO4-- sulfate 1A1Td
1600 HOONO2 peroxy nitric acid 1AC1
1601 C3H2O2 Propiolic acid 1A'Cs
1602 CHOCOOH oxo acetic acid 1A'Cs
1603 CHOOCHO diformyl ether   
1604 H2SO4 Sulfuric acid 1AC1
1605 H2SeO4 Selenic acid 1AC2
1606 C3H3NO Isoxazole 1A'Cs
1607 C3H3NO Oxazole 1A'Cs
1608 C3H3NS Thiazole   
1609 CH3NO3 Methyl nitrate 1A'Cs
1610 H3PO4 Phosphoric Acid 1AC3
1611 C4H4O Furan 1A1C2
1612 C4H4O+ Furan cation 1A1C2
1613 CH3COCCH 3-butyn-2-one 1A'Cs
1614 C4H4S Thiophene 1A1C2v
1615 C4H4Se selenophene   
1616 C3H4O2 β–Propiolactone 1A'Cs
1617 C3H4O2 2-Propenoic acid 1A'Cs
1618 C3H4O2 Methyl glyoxal 1A'Cs
1619 C3H4O2 propanedial 1AC1
1620 C3H4O2 propenalol 1A'Cs
1621 HOCHCCHOH allenediol 1AC2
1622 C2H4O3 1,2,3-trioxolane 1A'Cs
1623 C2H4O3 trioxolane124 1AC2
1624 HOCH2COOH Hydroxyacetic acid 1ACs
1625 CH2CHCONH2 Acrylamide 1ACs
1626 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1627 CH3OCH2CN Methoxyacetonitrile 1AC1
1628 CH5N3S Hydrazinecarbothioamide 1AC1
1629 H2NCH2COOH Glycine 1A'Cs
1630 CH3SO2NH2 methanesulfonamide 1A'Cs
1631 C4H6O cis-2-butenal 1ACs
1632 C4H6O Cyclobutanone 1A1C2v
1633 C4H6O Furan, 2,3-dihydro- 1AC1
1634 C4H6O Furan, 2,5-dihydro- 1A1Cs
1635 CH2CHOCHCH2 Vinyl ether 1A1C2v
1636 CH2CHOCHCH2 Vinyl ether 1AC1
1637 CHOCHCHCH3 2-Butenal 1A'Cs
1638 C4H6S Thiophene, 2,3-dihydro- 1AC1
1639 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1640 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1641 CH2CHSCHCH2 Divinyl sulfide   
1642 C2H6N2O Urea, methyl- 1AC1
1643 C3H6O2 1,3-Dioxolane 1AC2
1644 CH3CH2COOH Propanoic Acid 1A'Cs
1645 CH3COOCH3 methyl acetate 1A'Cs
1646 HCOOC2H5 Ethyl formate 1A'Cs
1647 C2H6O2S Dimethyl sulfone 1A1C2v
1648 CH3SSSCH3 dimethyl trisulfide 1AC2
1649 C3H7NO dimethylformamide 1A'Cs
1650 C3H7NO Propanamide 1A'C1
1651 C2H3OC2H5 Ethene, ethoxy- 1AC1
1652 C4H8O Cyclobutanol 1A'C1
1653 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1654 CH3COCH2CH3 2-Butanone 1A'Cs
1655 CH3COCH2CH3 2-Butanone 1AC1
1656 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1657 CHOCH2CH2CH3 Butanal 1A'Cs
1658 C4H8S Thiophene, tetrahydro- 1AC1
1659 C3H8O2 1,3-Propanediol 1AC1
1660 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1661 C3H8O2 Methane, dimethoxy- 1A1C2v
1662 C3H8O2 Propylene glycol 1AC1
1663 C3H8S2 1,3-Propanedithiol 1A1C1
1664 C4H10O 1-Butanol 1A'Cs
1665 C4H10O 1-Propanol, 2-methyl- 1AC1
1666 C4H10O 2-Butanol, (.+/-.)- 1AC1
1667 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1668 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1669 C4H10O Ethoxy ethane 1A1C2v
1670 C4H10O Methyl propyl ether 1AC1
1671 C4H10O Propane, 2-methoxy- 1A'Cs
1672 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1673 C2H5SC2H5 Diethyl sulfide 1A1C2v
1674 C4H9SH 1-Butanethiol   
1675 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1676 CH3C(SCH3)HCH3 Propane, 2-(methylthio)-   
1677 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1678 FNO3 Fluorine nitrate 1A'Cs
1679 ClONO2 Chlorine nitrate 1A'Cs
1680 BrONO2 Bromine nitrate 1A'Cs
1681 TiCl4 Titanium tetrachloride 1A1Td
1682 ClO4- perchlorate anion 1A1Td
1683 BF4- tetrafluoroboron anion 1A1Td
1684 ClFO3 Perchloryl fluoride 1A1Cs
1685 SO2F2 Sulfuryl fluoride 1A1C2v
1686 SO2Cl2 Sulfuryl chloride 1A1C2v
1687 F3NO Nitrogen trifluoride oxide 1A1C3v
1688 F3PO Phosphoryl fluoride 1A1C3v
1689 Cl3PO Phosphoryl chloride 1A1C3v
1690 CF4 Carbon tetrafluoride 1A1Td
1691 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1692 SiF4 Silicon tetrafluoride 1A1Td
1693 CF2Cl2 difluorodichloromethane 1A1C2v
1694 TiF4 Titanium tetrafluoride 1A1Td
1695 CFCl3 Trichloromonofluoromethane 1A1C3v
1696 CF3Br Bromotrifluoromethane 1A1C3v
1697 GeF4 Germanium tetrafluoride 1A1Td
1698 CCl4 Carbon tetrachloride 1A1Td
1699 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1700 SiCl4 Silane, tetrachloro- 1A1Td
1701 CBrCl2F bromodichlorofluoromethane   
1702 CBrCl3 Methane, bromotrichloro- 1A1C3v
1703 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1704 CBr2ClF dibromochlorofluoromethane   
1705 CBr2Cl2 dibromodichloromethane 1A1C2v
1706 CFBr3 fluorotribromomethane 1A1C3v
1707 CBr3Cl tribromochloromethane 1A1C3v
1708 CBr4 Carbon tetrabromide 1A1Td
1709 SiBr4 Silicon tetrabromide 1A1Td
1710 GeBr4 Germanium tetrabromide   
1711 ClOF3 Chlorine trifluoride oxide 1A'Cs
1712 SF4 Sulfur tetrafluoride 1A1C2v
1713 SeF4 Selenium tetrafluoride   
1714 SCl4 Sulfur tetrachloride   
1715 C2HF3 Trifluoroethylene 1A'Cs
1716 C2HF3+ Trifluoroethylene cation 2A"Cs
1717 CHClCCl2 Trichloroethylene 1A'Cs
1718 HClO4 perchloric acid 1ACs
1719 HSO3F Fluorosulfonic acid 1AC1
1720 CF3OH trifluoromethanol 1A'Cs
1721 CH2ClCCCl 1,3-dichloropropyne   
1722 CHCl2CCH 3,3-dichloropropyne   
1723 CHCl2CHO dichloroacetaldehyde 1AC1
1724 CHCl2CHO dichloroacetaldehyde   
1725 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1726 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1727 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1728 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1729 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1730 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1731 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1732 SiCl3CH3 methyltrichlorosilane 1A1C3v
1733 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1734 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1735 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1736 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1737 CH2FCH2CH2F 1,3-difluoropropane   
1738 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1739 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1740 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1741 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1742 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1743 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1744 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1745 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1746 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1747 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1748 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1749 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1750 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1751 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1752 C2H2N2O Furazan   
1753 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1754 NH3BF3 Amminetrifluoroboron 1A1C3v
1755 C6H2 hexatriyne 1ΣgD∞h
1756 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1757 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1758 C6H4 Benzyne 1A1C2v
1759 C6H5 phenyl 2A1C2v
1760 C6H5- phenyl anion 1A1C2v
1761 C6H6 Prismane   
1762 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1763 C6H6 2,4-Hexadiyne 1A1'D3h
1764 C6H6 Benzene 1A1gD6h
1765 C6H6 Benzvalene 1A1C2v
1766 C6H6 Dewar Benzene   
1767 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1768 C6H6 Trimethylenecycopropane 1A'D3h
1769 C6H7+ benzene, protonated 1A1C2v
1770 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1771 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1772 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1773 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1774 C6H8 1,4-Cyclohexadiene 1AgC2v
1775 C6H8 3-Methylenecyclopentene 1AC1
1776 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1777 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1778 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1779 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1780 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1781 C6H10 1,4-Hexadiene, (E)- 1AC1
1782 C6H10 1,4-Hexadiene, (Z)- 1AC1
1783 C6H10 1,5-Hexadiene 1AgC2
1784 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1785 C6H10 1-Hexyne 1A'Cs
1786 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1787 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1788 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1789 C6H10 2-Hexyne 1A'C1
1790 C6H10 3-Hexyne 1A1C2v
1791 C6H10 cyclohexene 1AC2
1792 C6H10 Cyclopentene, 1-methyl- 1AC1
1793 C6H10 Cyclopentene, 3-methyl- 1AC1
1794 C6H10 Cyclopentene, 4-methyl- 1AC1
1795 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1796 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1797 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1798 C6H12 (E)-2-Hexene 1AC1
1799 C6H12 (E)-3-methylpent-2-ene 1AC1
1800 C6H12 (E)-hex-3-ene 1AGCi
1801 C6H12 (Z)-3-methylpent-2-ene 1AC1
1802 C6H12 (Z)-hex-2-ene 1AC1
1803 C6H12 (Z)-hex-3-ene 1AC2
1804 C6H12 2,3-dimethylbut-1-ene 1A'C2
1805 C6H12 3-methylenepentane 1AC1
1806 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1807 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1808 C6H12 Cyclohexane 1A1gChair
1809 C6H12 Cyclohexane 1Atwist boat
1810 C6H12 Cyclopentane, methyl- 1AC1
1811 C6H12 Ethylcyclobutane 1AC1
1812 C6H12 hex-1-ene 1A'Cs
1813 C6H14 Butane, 2,2-dimethyl- 1A'C1
1814 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1815 C6H14 Hexane 1AgC2h
1816 C6H14 Pentane, 2-methyl- 1AC1
1817 C6H14 Pentane, 3-methyl- 1A'Cs
1818 C4N2 2-Butynedinitrile 1ΣgD∞h
1819 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1820 C4H2N2 Fumaronitrile 1AgC2h
1821 C2H2N4 sym-tetrazine 1AgD2h
1822 C3H3N3 1,3,5-Triazine 1A1'D3h
1823 CH3N5 5-Aminotetrazole 1AC1
1824 C4H4N2 1,3-Diazine 1A1C2v
1825 C4H4N2 Pyrazine 1AgD2h
1826 C4H4N2 Pyridazine 1A1C2v
1827 C4H4N2 Succinonitrile 1AgC2h
1828 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1829 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1830 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1831 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1832 C5H5N Pyridine 1A1C2v
1833 B3N3H6 borazine 1A1'D3h
1834 C6H6 Fulvene 1A1C2v
1835 C5H6N+ Pyridinium 1A1C2v
1836 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1837 C5H7N (E)-2-Pentenenitrile 1A'Cs
1838 C5H7N (E)-3-Pentenenitrile 1AC1
1839 C5H7N (Z)-2-Pentenenitrile 1AC1
1840 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1841 C5H7N Cyclobutanecarbonitrile 1A'Cs
1842 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1843 C5H9N Butanenitrile, 2-methyl- 1AC1
1844 C5H9N Pentanenitrile 1A'Cs
1845 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1846 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1847 C5H11N Cyclopentanamine 1A'Cs
1848 C5H11N Piperidine 1A'NH equatorial
1849 C5H11N Piperidine 1A'NH axial
1850 C4H12N2 1,2-Butanediamine 1AC1
1851 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1852 Na2CO3 Sodium Carbonate 1A1C2v
1853 C2O4-- oxalate anion 1AgD2h
1854 MgSO4 Magnesium Sulfate 1A1C2v
1855 N2O4 Dinitrogen tetroxide 1AgD2d
1856 C3H2O3 vinylene carbonate   
1857 C2H2O4 Oxalic Acid 1AgC2h
1858 C2H3NO3 Oxamic acid 1A'H out
1859 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1860 C2H4N2O2 Oxalamide 1AgC2h
1861 C2H4N2S2 Ethanedithioamide 1AGC2h
1862 C2H4CO3 Ethylene carbonate 1A1C2v
1863 C2H4CO3 Ethylene carbonate 1AC2
1864 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1865 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1866 C2H4O4 Formic acid dimer 1AGC2h
1867 C4H5NO 3-Methylisoxazole 1AC1
1868 C4H5NO Isoxazole, 5-methyl- 1AC1
1869 C4H5NS 4-Methylthiazole 1AC1
1870 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1871 C5H6O 2H-Pyran   
1872 C5H6O 2-methylfuran 1A'Cs
1873 C5H6O 3-Methylfuran 1A'Cs
1874 C5H6O Pentadienal   
1875 C5H6S Thiophene, 2-methyl- 1A'Cs
1876 C5H6S Thiophene, 3-methyl- 1A'Cs
1877 C4H6O2 γ–Butyrolactone 1AC1
1878 C4H6O2 2,3-Butanedione 1AgC2h
1879 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1880 C4H6O2 Crotonic Acid 1A'Cs
1881 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1882 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1883 C4H6OS Vinyl sulfoxide 1A'Cs
1884 CH6N4S Carbonothioic dihydrazide 1AC2
1885 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1886 C2H6N2O2 Dimethylnitroamine 1AC1
1887 C3H6O3 1,3,5-Trioxane 1A1C1
1888 C3H6S3 1,3,5-Trithiane 1A1C3v
1889 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1890 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1891 C4H7NO 2-Pyrrolidinone 1AC1
1892 C4H7NO Ethoxyacetonitrile 1A'Cs
1893 C4H7NO Methacrylamide 1AC1
1894 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1895 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1896 C3H7ONO Propyl nitrite 1A'Cs
1897 C3H7ONO Propyl nitrite 1AC1
1898 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1899 CH3CH(NH2)COOH Alanine 1AC1
1900 CH3NHCH2COOH Sarcosine 1AC1
1901 NH2CH2CH2COOH β–alanine 1AC1
1902 NH2COOC2H5 Urethane 1AC1
1903 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1904 C5H8O Cyclopentanone 1AC2
1905 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1906 C5H8O Methyl cyclopropyl ketone 1A'Cs
1907 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1908 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1909 NH2CONHC2H5 Urea, ethyl- 1AC1
1910 C4H8O2 1,3-Dioxane 1A'Cs
1911 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1912 C4H8O2 1,4-Dioxane 1AgC2h
1913 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1914 C4H8O2 Ethyl acetate 1A'Cs
1915 C4H8OS s-Ethyl thioacetate 1AC1
1916 C3H8O3 1,2,3-Propanetriol 1AC1
1917 C3H8O2S (Methylsulfonyl)ethane 1AC1
1918 C4H9NO Butanamide 1AC1
1919 C4H9NO Propanamide, 2-methyl- 1AC1
1920 C5H10O 2-Butanone, 3-methyl- 1AC1
1921 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1922 C5H10O 2-methylbutyraldehyde 1AC1
1923 C5H10O 2-Pentanone 1A'Cs
1924 C5H10O 2-Pentanone 1AC1
1925 C5H10O 3-Pentanone 1A1C2v
1926 C5H10O Cyclopentanol 1AC1
1927 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1928 C5H10O Pentanal 1A'C1
1929 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1930 C5H10S 3-Ethylthio-1-propene 1A'C1
1931 C5H10S Cyclopentanethiol 1AC1
1932 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1933 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1934 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1935 C4H10O2 1,3-Butanediol 1AC1
1936 C4H10O2 1,4-Butanediol 1AgC2h
1937 C4H10O2 1,4-Butanediol   
1938 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1939 C4H10OS Diethyl sulfoxide 1AC1
1940 C4H10S2 1,4-Butanedithiol 1AgC2h
1941 C4H11NO Diethylhydroxylamine 1A'Cs
1942 C5H12O 1-Butanol, 2-methyl- 1AC1
1943 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1944 C5H12O 1-Pentanol 1A'Cs
1945 C5H12O 2-Butanol, 3-methyl- 1AC1
1946 C5H12O 2-Pentanol 1AC1
1947 C5H12O 3-Pentanol 1AC1
1948 C5H12O Butane, 1-methoxy- 1A'Cs
1949 C5H12O Propane, 1-ethoxy- 1A'Cs
1950 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1951 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1952 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1953 C5H12S 1-Pentanethiol 1A'C1
1954 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
1955 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1956 C5H12S Butane, 1-(methylthio)- 1A'Cs
1957 C5H12S Ethyl propyl sulfide 1A'Cs
1958 C5H12S Propane, 2-(ethylthio)- 1A'C1
1959 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1960 C4F2 difluorobutadiyne   
1961 ClCOClCO Oxalyl chloride 1AGC2h
1962 CF3CN Acetonitrile, trifluoro- 1A1C3v
1963 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
1964 B2F4 Diboron tetrafluoride 1A1D2d
1965 B2Cl4 Diboron tetrachloride 1A1D2
1966 C2F4 Tetrafluoroethylene 1AgD2h
1967 C2F4+ Tetrafluoroethylene cation 2B3uD2h
1968 C2ClF3 Ethene, chlorotrifluoro-   
1969 CF2CCl2 difluorodichloroethylene 1A1C2v
1970 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1971 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1972 C2Cl4 Tetrachloroethylene 1AgD2h
1973 C2Br4 tetrabromoethene   
1974 CF3OF Trifluoromethylhypofluorite 1A'Cs
1975 SiF5- silicon pentafluoride anion   
1976 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1977 PF5 Phosphorus pentafluoride 1A1'D3h
1978 AsF5 Arsenic pentafluoride 1A1'D3h
1979 PCl5 Phosphorus pentachloride 1A1'C4v
1980 SF5 Sulfur pentafluoride 2A1C4v
1981 SF5+ pentafluoro sulfur cation 1A1'D3h
1982 BrF5 bromine pentafluoride 1A1C4v
1983 ClF5 chlorinepentafluoride 1A1C4v
1984 CF3CHO trifluoroacetaldehyde 1A'Cs
1985 CCl3CHO trichloroacetaldehyde 1A'Cs
1986 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1987 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1988 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1989 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1990 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1991 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1992 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1993 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1994 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1995 CF3COOH trifluoroacetic acid 1A'Cs
1996 C4H3ClO Furan, 2-chloro 1A'Cs
1997 C4H3ClO Furan,3-chloro 1A'Cs
1998 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1999 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2000 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2001 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2002 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2003 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2004 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2005 C5H11Cl Pentane, 1-chloro- 1A'Cs
2006 C4H8O2 Butanoic acid 1AC1
2007 C6H5CH2 benzyl radical 2B1Cs
2008 C7H7 cycloheptatrienyl radical 2A2C2v
2009 C7H7+ cycloheptatrienyl cation 1A1'D7h
2010 C6H5CH3 toluene 1A'Cs
2011 C7H8 Norbornadiene 1A1C2v
2012 C7H12 Norbornane 1A1C2v
2013 C7H14 cycloheptane 1AC2
2014 C7H16 3-methylhexane 1AC1
2015 C7H16 heptane 1A1C2v
2016 CH(CN)3 tricyanomethane   
2017 HN=C=C(CN)2 Dicyanoketenimine   
2018 C6H7N 2-Methylpyridine 1A'Cs
2019 C6H5NH2 aniline 1A'Cs
2020 C6H13N cyclohexanamine 1AC1
2021 C6H15N triethylamine 1AC3
2022 N2O5 Dinitrogen pentoxide 1A'Cs
2023 C4H2O3 Maleic Anhydride 1A1C2v
2024 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2025 C5H4O2 furfural 1A'OCCO cis
2026 C5H4O2 furfural 1A'OCCO trans
2027 C6H5O phenoxy radical 2B1C2v
2028 C5H5NO 2(1H)-Pyridinone 1A'Cs
2029 C5H5NO 2(3H)-Pyridinone 1ACs
2030 C5H5NO 2(5H)-Pyridinone 1A'Cs
2031 C5H5NO 2-Pyridinol 1A'Cs
2032 C5H5NO 3(2H)-Pyridinone 1A'Cs
2033 C5H5NO 3(4H)-Pyridinone 1A'C1
2034 C5H5NO 3(6H)-Pyridinone 1A'Cs
2035 C5H5NO 3-Pyridinol 1A'Cs
2036 C5H5NO 4(1H)-Pryidinone 1A'Cs
2037 C5H5NO 4(3H)-Pryidinone 1A'Cs
2038 C5H5NO 4-Pyridinol 1A'Cs
2039 C6H5OH phenol 1A'Cs
2040 C6H6O 2,5-Cyclohexadienone 1A1C2v
2041 HO2CCHNH2CH2OH Serine 1AC1
2042 C5H8O2 Acetylacetone 1AC2
2043 C5H8O2 Acetylacetone   
2044 C7H10 Norbornene   
2045 C6H10O cyclohexanone 1A'Cs
2046 C6H12O Oxepane   
2047 C3H7OC3H7 di-n-propyl ether 1A1C2v
2048 C3H7OC3H7 di-n-propyl ether 1AC2
2049 F2CCCF2 tetrafluoroallene   
2050 CF3COO- trifluoro acetate anion 1A'Cs
2051 CF3COF trifluoroacetyl fluoride 1A'Cs
2052 PF6 Hexafluorophosphate neutral 2B2C2v
2053 PF6- Hexafluorophosphate ion 1A1GOh
2054 SF6 Sulfur Hexafluoride 1A1GOh
2055 SeF6 Selenium hexafluoride 1A1GOh
2056 SF5Cl sulfur chloropentafluoride 1A1C4v
2057 CF3CHF2 pentafluoroethane 1A'Cs
2058 C6H5F Fluorobenzene 1A1C2v
2059 C6H5Cl chlorobenzene 1A1C2v
2060 C6H5Br bromobenzene 1A1C2v
2061 C8H6 Calicene 1A1C2v
2062 C6H5CCH phenylacetylene 1A1C2v
2063 C8H6 benzocyclobutadiene 1A1C2v
2064 C8H6 Pentalene 1AgC2h
2065 C6H5CHCH2 Styrene 1A'Cs
2066 C8H8 cubane 1A1GOh
2067 C8H8 cyclooctatetraene 1A1D2d
2068 C6H5CH2CH3 Ethylbenzene 1A'Cs
2069 CH3C6H4CH3 meta-xylene 1A'Cs
2070 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2071 C8H14 Bicyclo[2.2.2]octane 1A1D3
2072 C8H16 cyclooctane 1A1D4d
2073 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2074 C8H18 Octane 1AGC2h
2075 C6H5CN phenyl cyanide 1A1C2v
2076 C6H12N2 Triethylenediamine 1A1'D3h
2077 S4N4 Tetrasulfur tetranitride   
2078 S8 Octasulfur 1A1D4d
2079 C6H4O2 parabenzoquinone 1AgD2h
2080 C6H5CHO benzaldehyde 1A'Cs
2081 C6H5OCH3 Anisole 1A'Cs
2082 C5H9NO2 Proline 1AC1
2083 C6H12O2 Hexanoic acid 1A1Cs
2084 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2085 C4F4 tetrafluorcyclobutadiene 1AGC2h
2086 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2087 CF3CF2Cl pentafluorochloroethane 1A'Cs
2088 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2089 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2090 C2F6 hexafluoroethane 1A1gD3d
2091 C2Cl6 hexachloroethane 1A1gD3d
2092 C6H4F2 orthodifluorobenzene 1A1C2v
2093 C6H4F2 1,4-difluorobenzene 1AgD2h
2094 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2095 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2096 C6H4Cl2 1,4-dichlorobenzene   
2097 C6H5NO nitrosobenzene 1A'Cs
2098 C9H8 Indene 1A'Cs
2099 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2100 C9H12 n-propyl benzene 1A'Cs
2101 C9H20 Nonane 1A1C2v
2102 C(CN)4 tetracyanomethane 1A1Td
2103 C5H4N4 purine 1ACs
2104 C8H7N Indole 1A'Cs
2105 C3H3N3O3 cyanuric acid 1A1'D3h
2106 C6H5NO2 Nitrobenzene 1A1C2v
2107 C6H5COOH benzoic acid 1A'Cs
2108 CH3COC6H5 acetophenone 1AC1
2109 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2110 C3F6 hexafluoropropene   
2111 C6H3F3 Benzene trifluoride 123 1A1C2v
2112 C8H18O 1-Octanol   
2113 C10H8 Azulene 1A1C2v
2114 C10H8 naphthalene 1AgD2h
2115 C10H10 bullvalene   
2116 C10H16 adamantane 1A1Td
2117 C6N4 Tetracyanoethylene 1AGD2h
2118 C10H22 Decane 1AGC2h
2119 C4F6 perfluorobutadiene 1AgC2h
2120 C4F6 perfluorobutadiene 1AC2
2121 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2122 C3F8 perfluoropropane 1A1C2v
2123 B12H12-- Dodecahydrododecaborate(2-)   
2124 C12H8 biphenylene 1AgD2h
2125 C12H10 biphenyl 1AD2
2126 C12H10 Heptalene 1AC2
2127 C6H12O6 Inositol 1A1GD3d
2128 C6F6 hexafluorobenzene 1A1GD6h
2129 S2F10 disulphur decafluoride   
2130 C13H10 Fluorene   
2131 C14H10 Anthracene 1AgD2h
2132 C14H14 Bibenzyl 1AC2
2133 C12H10N2 azobenzene 1AGC2h
2134 C6H5COC6H5 benzophenone 1AC2
2135 C16H10 Pyrene 1AgD2h
2136 C19H16 Triphenylmethane 1AC3
2137 C24H12 Coronene 1A1GD6h
2138 C60 Buckminsterfullerene 1AGIh

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 HeH+ Helium hydride cation heh+  
7 Na- Sodium atom anion na-  
8 K- Potassium atom anion k-  
9 K+ Potassium atom cation k+  
10 Cu- Copper atom anion cu-  
11 Cu+ Copper atom cation cu+  
12 Be- Beryllium atom anion be-  
13 Mg- Magnesium atom anion mg-  
14 Ca- Calcium atom anion ca-  
15 Ca+ Calcium atom cation ca+  
16 Zn- Zinc atom anion zn-  
17 Zn+ Zinc atom cation zn+  
18 CaH2 Calcium Hydride cah2  
19 B- Boron atom anion b-  
20 BH3- boron trihydride anion bh3-  
21 C- Carbon atom anion c-  
22 Ti- Titanium atom anion ti-  
23 Ti+ Titanium atom cation ti+  
24 Sn Tin atom sn  
25 Sn+ Tin cation sn+  
26 CH+ Methylidyne cation ch+  
27 SnH4 Stannane snh4  
28 N- Nitrogen atom anion n-  
29 P- Phosphorus atom anion p-  
30 P+ Phosphorus atom cation p+  
31 Sb Antimony atom sb  
32 SbH Antimony monohydride sbh  
33 SbH3 Stibine sbh3  
34 O- Oxygen atom anion o-  
35 Cr Chromium atom cr  
36 Te Tellurium atom te  
37 Te+ Tellurium atom cation te+  
38 TeH Telluryl radical teh  
39 H2Te Hydrogen Telluride h2te  
40 Mn Manganese atom mn  
41 I Iodine atom iodine  
42 I- Iodine atom anion iodine-  
43 I+ Iodine atom cation iodine+  
44 HI Hydrogen iodide hi  
45 HI+ Hydrogen iodide cation hi+  
46 H2I+ Iodonium h2i+  
47 Ne- Neon atom anion ne-  
48 Ar- Argon atom anion ar-  
49 Ar+ Argon atom cation ar+  
50 Xe Xenon atom xe  
51 NeH+ neon hydrogen cation neh+  
52 XeH+ Xenon, protonated xeh+  
53 Co Cobalt atom cobalt  
54 Ni Nickel atom ni  
55 CCH2 vinylidene vinylidene  
56 CuCH3 monomethyl copper cuch3  
57 GeH3CH3 methyl germane geh3ch3  
58 LiN+ Lithium Nitride cation lin+  
59 SbN Antimony nitride sbn  
60 As2 Arsenic diatomic as2  
61 CNH2+ N-protonated hydrogen isocyanide cnh2+  
62 H2CN+ hydrocyanonium cation h2cn+  
63 HCNH+ N-protonated HCN hcnh+  
64 CH3NH3+ protonated methylamine ch3nh3+  
65 ZnS Zinc sulfide zns  
66 AsO Arsenic monoxide aso  
67 TeO Tellurium monoxide teo  
68 Te2 Tellurium diatomic te2  
69 HCS- Thioformyl anion hcs-  
70 HCS+ Thioformyl cation hcs+  
71 HNS Sulfur imide hns  
72 HNS- Sulfur imide anion hns-  
73 H3O2+ hydrogen peroxide, protonated h3o2+  
74 LiI Lithium Iodide lii  
75 NaI Sodium Iodide nai  
76 KI Potassium Iodide ki  
77 ZnF- Zinc monofluoride anion znf-  
78 ZnF+ Zinc monofluoride cation znf+  
79 AlI Aluminum monoiodide ali  
80 SbF Antimony monofluoride sbf  
81 SbCl Antimony monochloride sbcl  
82 IO Iodine monoxide io  
83 IF Iodine monofluoride if  
84 ICl Iodine monochloride icl  
85 IBr Iodine monobromide ibr  
86 I2 Iodine diatomic i2  
87 I2+ Iodine diatomic cation i2+  
88 HOI Hypoiodous acid hoi  
89 FHF Hydrogen difluoride fhf  
90 H2F2 Hydrogen fluoride dimer h2f2  
91 CH3I methyl iodide ch3i  
92 SiH3I Silyl Iodide sih3i  
93 Ne2 Neon diatomic ne2  
94 C3H3- Propargyl anion c3h3-  
95 C3H3+ cyclopropenyl cation cpr+  
96 CuCN Copper cyanide cucn  
97 N3- azide anion n3-  
98 HCNN diazomethyl radical hcnn  
99 CH2NCH3 N-methylmethanimine nmm  
100 NH2BHNH2 diaminoborane nh2bhnh2  
101 NH2CH2NH3+ diaminoethane, protonated pdam  
102 CNO- fulminate cno-  
103 NCO- cyanate nco-  
104 SCN- thiocyanide anion scn-  
105 BO2- Boron dioxide anion bo2-  
106 BO2+ Boron dioxide cation bo2+  
107 SCTe Carbon sulfide Telluride scte  
108 PO2- Phosphorus dioxide anion po2-  
109 TeO2 Tellurium Dioxide teo2  
110 CS2H+ Carbon disulfide, protonated cs2h+  
111 HNNO nitrosoazane hnno  
112 CH2CHO Vinyloxy radical ch2cho  
113 CH2OOH CH2OOH radical ch2ooh  
114 NH3CHO+ Formamide, N-Protonated nh3cho+  
115 ICN Cyanogen iodide icn  
116 ZnCl2 Zinc dichloride zncl2  
117 BrNO Nitrosyl bromide brno  
118 INO Nitrosyl iodide ino  
119 CCl2- dichloromethylene anion ccl2-  
120 BrOCl Bromine hypochlorite brocl  
121 BrOBr Bromine oxide brobr  
122 I3- triiodide i3-  
123 COHCl Formyl chloride cohcl  
124 COHBr Formyl bromide cohbr  
125 HOClO Chlorous acid hoclo  
126 CH2FI fluoroiodomethane ch2fi  
127 CH2ClI chloroiodomethane ch2cli  
128 CH2BrI bromoiodomethane ch2bri  
129 CH2I2 Diiodomethane ch2i2  
130 C2H3I Vinyl iodide c2h3i  
131 CH3OCl methyl hypochlorite ch3ocl  
132 CH3SiFH2 fluoromethylsilane ch3sifh2  
133 C2H5I Ethyl iodide c2h5i  
134 XeF2 Xenon difluoride xef2  
135 B(CH3)3 trimethylborane bme3  
136 C3H7N Azetidine azet  
137 As(CH3)3 trimethyl arsine tmas  
138 Li2O2 dilithium dioxide li2o2  
139 SO3- Sulfur trioxide anion so3-  
140 TeO3 Tellurium trioxide teo3  
141 C2H2CO cyclopropenone c2h2co  
142 HCCCHO 2-propynal hcccho  
143 H2CO3 Carbonic acid h2co3  
144 H2CS3 thiocarbonic acid h2cs3  
145 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
146 C2H5OO ethylperoxy radical c2h5oo  
147 CH3COHCH3+ acetone, protonated acetoneh+  
148 Na2F2 Sodium Fluoride Dimer na2f2  
149 BrONO Bromine nitrite brono  
150 COBr2 Carbonic dibromide cobr2  
151 BF3- Borane, trifluoro- anion bf3-  
152 AlBr3 Aluminum Bromide albr3  
153 ClO3 Chlorine trioxide clo3  
154 BrO3- Bromate anion bro3-  
155 AsF3 Arsenic trifluoride asf3  
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 CH3CCCH2CH3 2-Pentyne 2pentyne  
171 C2H3N3 1H-1,2,4-Triazole c288880  
172 C4H5N 2H-pyrrole pyrrole2  
173 C4H5N 3H-pyrrole pyrrole3  
174 CH2CHCH2CN Allylcyanide ch2chch2cn  
175 HSO4- bisulfate anion hso4-  
176 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
177 CH3C(O)OO acetyl peroxy radical ch3coo2  
178 C4H8O Furan, tetrahydro- thf  
179 C4H10O+ 1-Butanol cation butanol1+  
180 CCl4+ Carbon tetrachloride cation ccl4+  
181 CF3I trifluoroiodomethane cf3i  
182 GeCl4 Germanium Tetrachloride gecl4  
183 CCl3I trichloroiodomethane ccl3i  
184 CFClBrI fluorochlorobromoiodomethane cfclbri  
185 CF2I2 difluorodiiodomethane cf2i2  
186 CCl2I2 dichlorodiiodomethane ccl2i2  
187 CBr3I tribromoiododmethane cbr3i  
188 CI4 tetraiodomethane ci4  
189 SiI4 silicon tetraiodide sii4  
190 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
191 CHClCCHCl 1,3-dichloroallene chclcchcl  
192 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
193 NH3BCl3 Amminetrichloroboron nh3bcl3  
194 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
195 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
196 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
197 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
198 C4H9F 1-fluorobutane butaf1  
199 CH3CHFCH2CH3 2-fluorobutane butaf2  
200 XeF4 Xenon tetrafluoride xef4  
201 C6H6 3,4-Dimethylenecyclobutene cb34m  
202 C6H6+ Benzene cation c6h6+  
203 C6H8 1,3-Cyclohexadiene cyhexadiene13  
204 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
205 C6H12 2,3-dimethyl-but-2-ene tmeet  
206 C5H5N E-2,4-pentadienenitrile bdcn  
207 Li2CO3 Lithium Carbonate li2co3  
208 C4H4O2 2(5H)-Furanone furanone  
209 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
210 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
211 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
212 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
213 C5H12S 2-Butanethiol, 2-methyl- c1679090  
214 C2FCl3 fluorotrichloroethene c2fcl3  
215 SbCl5 Antimony pentachloride sbcl5  
216 IF5 pentafluoroiodine if5  
217 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
218 C7H8 cycloheptatriene cht  
219 C7H8 Quadricyclane qucy  
220 C7H16 2-methylhexane 2mhex  
221 C6H13N 2-Methylpiperidine pip2m  
222 C6H6O 2,4-Cyclohexadienone c24599573  
223 C6H5SH Benzenethiol phsh  
224 C4H8O2S Sulfolane sulfolane  
225 CH(C2H3)3 trivinyl methane tvm  
226 C6H12O hexanal c6h12o  
227 CF3COCl trifluoroacetyl chloride cf3cocl  
228 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
229 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
230 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
231 CCl3CHCl2 pentachloroethane ccl3chcl2  
232 CH3C6H4CH3 paraxylene pxylene  
233 C4O4-- squarate dianion c4o4--  
234 C4H4N2O2 Uracil uracil  
235 C6H12O2 Methyl pivalate c598981  
236 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
237 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
238 IF7 Iodine heptafluoride if7  
239 C6H4F2 metadifluorobenzene mdfb  
240 Fe(CO)5 Iron pentacarbonyl ipc  
241 Fe(C5H5)2 ferrocene fecp2  
242 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
243 C12H8 Acenaphthylene acenaph  
244 C14H10 Phenanthrene phenanthrene  
245 C18H12 Tetracene tetracene