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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 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 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 Be Beryllium atom 1SKh
28 Be+ Beryllium atom cation 2SKh
29 Mg Magnesium atom 1SKh
30 Mg- Magnesium atom anion 2PKh
31 Mg+ Magnesium atom cation 2SKh
32 Ca Calcium atom 1SKh
33 BeH beryllium monohydride 2ΣC∞v
34 BeH- berylium monohydride anion 1ΣC∞v
35 BeH+ beryllium monohydride cation 1ΣC∞v
36 MgH magnesium monohydride 2ΣC∞v
37 MgH- magnesium monohydride anion 1ΣC∞v
38 MgH+ magnesium monohydride cation 1ΣC∞v
39 CaH Calcium monohydride 2ΣC∞v
40 CaH+ Calcium monohydride cation 2ΣC∞v
41 TiH Titanium monohydride 4ΦC∞v
42 ZnH+ Zinc, protonated   
43 BeH2 beryllium dihydride 1ΣgD∞h
44 BeH2+ Beryllium dihydride cation 2ΣC∞v
45 BeH2+ Beryllium dihydride cation 2ΣuD∞h
46 BeH2+ Beryllium dihydride cation   
47 MgH2 magnesium dihydride 1ΣgD∞h
48 B Boron atom 2PKh
49 B Boron atom 4PKh
50 B+ Boron atom cation 1SKh
51 Al Aluminum atom 2PKh
52 Al- Aluminum atom anion 3PKh
53 Al+ Aluminum atom cation 1SKh
54 Sc Scandium atom 2DKh
55 Sc+ Scandium cation 3DKh
56 Ga Gallium atom 2P 
57 Ga- Gallium atom anion 3POh
58 Ga+ Gallium atom cation 1S 
59 BH Boron monohydride 1ΣC∞v
60 BH Boron monohydride 3ΠC∞v
61 BH- boron monohydride anion 2ΠC∞v
62 BH- boron monohydride anion 4ΣC∞v
63 BH+ boron monohydride cation 2ΣC∞v
64 AlH aluminum monohydride 1ΣC∞v
65 AlH- aluminum monohydride anion 2ΠC∞v
66 AlH+ aluminum monohydride cation 2ΣC∞v
67 ScH Scandium monohydride 1ΣC∞v
68 ScH+ Scandium monohydride cation 2ΣC∞v
69 GaH Gallium monohydride 1ΣC∞v
70 GaH+ Gallium monohydride cation 2ΣC∞v
71 BH2 boron dihydride 2A1C2v
72 BH2- boron dihydride anion 3B1C2v
73 BH2- boron dihydride anion 1A1C2v
74 BH2+ Boron dihydride cation 1ΣgD∞h
75 AlH2 aluminum dihydride 2A1C2v
76 AlH2- aluminum dihydride anion 1A1C2v
77 AlH2+ aluminum dihydride cation 1ΣgD∞h
78 BH3 boron trihydride 1A1'D3h
79 BH3- boron trihydride anion 2A2"D3h
80 BH3+ boron trihydride cation 2E'D3h
81 BH3+ boron trihydride cation 2B2C2v
82 BH3+ boron trihydride cation  C2v
83 AlH3 aluminum trihydride 1A1'D3h
84 AlH3- aluminum trihydride anion 2A2"D3h
85 AlH3- aluminum trihydride anion  C3v
86 AlH3+ aluminum trihydride cation 2ED3h
87 AlH3+ aluminum trihydride cation 2A1C2v
88 ScH3 Scandium trihydride 1A1'D3h
89 ScH3 Scandium trihydride 1A1C3v
90 GaH3 Gallium trihydride 1A1'D3h
91 BH4 borohydride 2B2C2v
92 BH4- borohydride anion 1A1Td
93 C Carbon atom 3P0Kh
94 C Carbon atom 3P1Kh
95 C- Carbon atom anion 2DKh
96 C+ Carbon atom cation 2PKh
97 Si Silicon atom 3PKh
98 Si Silicon atom 1SKh
99 Si- Silicon atom anion 4SKh
100 Si+ Silicon atom cation 2PKh
101 Ge Germanium atom 3PKh
102 Ge- Germanium anion 4SKh
103 Ge+ Germanium cation 2PKh
104 CH Methylidyne 2Π1/2C∞v
105 CH Methylidyne 4Σ-C∞v
106 CH- methylidyne anion 3ΣC∞v
107 CH+ Methylidyne cation 1ΣC∞v
108 SiH Silylidyne 2ΠC∞v
109 SiH- silicon monohydride anion 3ΣC∞v
110 SiH+ silicon monohydride cation 1ΣC∞v
111 GeH germylidene 2ΠC∞v
112 GeH+ Germaniun monohyrdide cation 1ΣC∞v
113 CH2 Methylene 3B1C2v
114 CH2 Methylene 3ΣGD∞h
115 CH2 Methylene 1A1C2v
116 CH2- methylene anion 2B1C2v
117 CH2+ methylene cation 2A1C2v
118 CH2+ methylene cation 2ΠD∞h
119 SiH2 silicon dihydride 1A1C2v
120 SiH2 silicon dihydride 3B1C2v
121 SiH2- silicon dihydride anion 2B1C2v
122 SiH2+ silicon dihydride cation 2A1C2v
123 GeH2 germylene 1A1C2v
124 GeH2- germylene anion 2B1C2v
125 CH3 Methyl radical 2A1D3h
126 CH3- methyl anion 1A1C3v
127 CH3+ methyl cation 1A1'D3h
128 SiH3 Silyl radical 2A1C3v
129 SiH3- Silyl anion 1A1C3v
130 SiH3+ Silyl cation 1A1'D3h
131 GeH3 Germyl radical 2A1C3v
132 GeH3+ germyl cation 1A1'D3h
133 CD4 methane-d4 1A1Td
134 CH2D2 methane-d2 1A1C2v
135 CH3D methane-d 1A1C3v
136 CH4 Methane 1A1Td
137 CH4- Methane anion 2A1Td
138 CH4+ Methane cation 2B1C2v
139 CH4+ Methane cation 2T2Td
140 CH4+ Methane cation 2B2D2d
141 CHD3 methane-d3 1A1C3v
142 SiH2D2 silane-d2   
143 SiH4 Silane 1A1Td
144 GeH4 Germane 1A1Td
145 SiH5+ Silane, protonated   
146 N Nitrogen atom 4SKh
147 N- Nitrogen atom anion 3SKh
148 N+ Nitrogen atom cation 3PKh
149 P Phosphorus atom 4SKh
150 P- Phosphorus atom anion 3PKh
151 P+ Phosphorus atom cation 3PKh
152 V Vanadium atom 4FKh
153 V+ Vanadium atom cation 5DKh
154 As Arsenic atomic 4SKh
155 As- Arsenic anion 3PKh
156 As+ Arsenic cation 3PKh
157 NH Imidogen 3Σ-C∞v
158 NH Imidogen 1Σ+C∞v
159 NH- Imidogen anion 2ΠC∞v
160 NH+ imidogen cation 2ΠC∞v
161 PH phosphorus monohydride 3Σ-C∞v
162 PH phosphorus monohydride 1ΔC∞v
163 PH- phosphorus monohydride anion 2ΠC∞v
164 PH+ phosphorus monohydride cation 2ΠC∞v
165 AsH Arsenic monohydride 3ΣC∞v
166 AsH Arsenic monohydride 1ΣC∞v
167 AsH+ Arsenic monohydride cation 2ΠC∞v
168 ND2 Amidogen-d2 2B1C2v
169 NH2 Amino radical 2B1C2v
170 NH2- amino anion 1A1C2v
171 NH2+ Amino cation 3B1C2v
172 NH2+ Amino cation 1A1C2v
173 PH2 Phosphino radical 2B1C2v
174 PH2- Phosphino anion 1A1C2v
175 PH2+ Phosphino cation 1A1C2v
176 AsH2 Arsenic dihydride 2A1C2v
177 AsH2+ Arsenic dihydride cation 1A1C2v
178 ND3 Ammonia-d3 1A1C3v
179 NH3 Ammonia 1A1C3v
180 NH3- Ammonia anion 2A1C3v
181 NH3+ ammonia cation 2A2"D3h
182 PH3 Phosphine 1A1C3v
183 PH3+ Phosphine cation 2A1C3v
184 AsH3 Arsine 1A1C3v
185 AsH3+ Arsine cation 2A1C3v
186 AsH4+ Arsonium   
187 NH4 Ammonium radical   
188 NH4+ ammonium cation 1A1Td
189 PH4 Phosphoranyl radical   
190 PH4+ phosphonium cation   
191 O Oxygen atom 3SKh
192 O- Oxygen atom anion 2PKh
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 CrH Chromium hydride 6ΣC∞v
211 CrH+ Chromium hydride cation 5ΣC∞v
212 HSe Selenium monohydride 2ΠC∞v
213 HSe- selenium monohydride anion 1ΣC∞v
214 HSe+ selenium monohydride cation 3ΣC∞v
215 HSe+ selenium monohydride cation 1ΣC∞v
216 D2O Deuterium oxide 1A1C2v
217 H2O Water 1A1C2v
218 H2O- water anion 2A1C2v
219 H2O- water anion 2A'Cs
220 H2O+ water cation 2B1C2v
221 HDO Water-d1 1A1C2v
222 D2S Hydrogen sulfide-d2 1A1C2v
223 H2S Hydrogen sulfide 1A1C2v
224 H2S- Hydrogen sulfide anion 2A'Cs
225 H2S+ Hydrogen sulfide cation 2B1C2v
226 H2Se Hydrogen selenide 1A1C2v
227 H2Se+ Hydrogen selenide cation 2B1C2v
228 H3O+ hydronium cation 1A1C3v
229 H3S+ Sulfonium cation 1A1C3v
230 H3Se+ Hydrogen Selenide, protonated 1A1C3v
231 F Fluorine atom 2PKh
232 F- Fluorine atom anion 1SKh
233 F+ Fluorine atom cation 3SKh
234 F+ Fluorine atom cation 1DKh
235 Cl Chlorine atom 2PKh
236 Cl- Chlorine atom anion 1SKh
237 Cl+ Chlorine atom cation 3PKh
238 Cl+ Chlorine atom cation 1DKh
239 Br Bromine atom 2PKh
240 Br- Bromine atom anion 1SKh
241 Br+ Bromine atom cation 3PKh
242 DF Hydrofluoric acid-d 1ΣC∞v
243 HF Hydrogen fluoride 1ΣC∞v
244 HF- hydrogen fluoride anion 2ΣC∞v
245 HF+ hydrogen fluoride cation 2ΠC∞v
246 DCl Hydrochloric acid-d 1ΣC∞v
247 HCl Hydrogen chloride 1ΣC∞v
248 HCl- hydrogen chloride anion 2ΣC∞v
249 HCl+ hydrogen chloride cation 2ΠC∞v
250 HBr hydrogen bromide 1ΣC∞v
251 HBr- hydrogen bromide anion 2ΣC∞v
252 HBr+ hydrogen bromide cation 2ΠC∞v
253 H2Cl+ dihydrogen monochloride cation 1A1C2v
254 H2Br+ protonated hydrogen bromide 2A1C2v
255 Ne Neon atom 1SKh
256 Ne Neon atom   
257 Ne- Neon atom anion 2SKh
258 Ne+ Neon atom cation 2PKh
259 Ar Argon atom 1SKh
260 Ar- Argon atom anion 2SKh
261 Ar+ Argon atom cation 2PKh
262 Kr Krypton atom 1SKh
263 Kr+ Krypton cation 2PKh
264 HeLi+ Helium Lithium cation   
265 NeH neon hydrogen 2ΣC∞v
266 NeH+ neon hydrogen cation 1ΣC∞v
267 ArH+ Argon hydride cation 1ΣC∞v
268 KrH+ Protonated Krypton 1ΣC∞v
269 H2Ar H2 Ar dimer 1ΣC∞v
270 Li2 Lithium diatomic 1ΣgD∞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 Na2 Sodium diatomic 1ΣgD∞h
277 Na2- sodium diatomic anion 2ΣuD∞h
278 Na2+ sodium diatomic cation 2ΣgD∞h
279 LiBe Lithium Beryllium 2ΣC∞v
280 LiMg Lithium magnesium 2ΣC∞v
281 NaBe Sodium Beryllium 2ΣC∞v
282 NaMg Sodium Magnesium 2ΣC∞v
283 Be2 Beryllium diatomic 1ΣgD∞h
284 Be2 Beryllium diatomic 3ΠgD∞h
285 Be2- Beryllium diatomic anion 2ΠuD∞h
286 Be2+ Beryllium diatomic cation 2ΣuD∞h
287 BeMg Beryllium Magnesium 1ΣC∞v
288 Mg2 Magnesium diatomic 1ΣgD∞h
289 Mg2- magnesium diatomic anion 2ΠUD∞h
290 Mg2+ magnesium diatomic cation 2ΣuD∞h
291 Ca2 Calcium diatomic 1ΣGD∞h
292 LiB Lithium boride 3ΠC∞v
293 LiAl Lithium Aluminum   
294 NaAl Sodium aluminum 1ΣC∞v
295 BeB Beryllium monoboride 2ΠC∞v
296 B2 Boron diatomic 3ΣgD∞h
297 B2 Boron diatomic 1ΣgD∞h
298 B2 Boron diatomic 5ΣuD∞h
299 B2- Boron diatomic anion 4ΣgD∞h
300 B2+ Boron diatomic cation 2ΠD∞h
301 BAl Boron Aluminum 3ΣC∞v
302 Al2 Aluminum diatomic 3ΣgD∞h
303 Al2 Aluminum diatomic 1ΣgD∞h
304 Al2- aluminum diatomic anion 4ΣgD∞h
305 Al2+ aluminum diatomic cation 2ΣgD∞h
306 BGa Boron Gallium 3ΣC∞v
307 AlGa Aluminum Gallium 3ΣC∞v
308 AlGa Aluminum Gallium 1ΣC∞v
309 Ga2 Gallium diatomic 3Piu 
310 HBBH Diborane(2) 3ΣGD∞h
311 LiBH4 Lithium borohydride 1A1C3v
312 B2H4 Diborane(4) D2d 1A1D2d
313 HBHHBH Diborane(4) C2V 1A1C2v
314 B2H6 Diborane 1AgD2h
315 B2H6+ Diborane cation   
316 Al2H6 dialane 1AGD2h
317 Ga2H6 digallane 1AGD2h
318 LiC Lithium Carbide 4ΣC∞v
319 BeC Beryllium Carbide 3Σ-C∞v
320 BeC Beryllium Carbide   
321 CaC Calcium monocarbide   
322 BC boron monocarbide 4Σ-C∞v
323 BC boron monocarbide 2ΠC∞v
324 BC- boron monocarbide anion 3ΠuC∞v
325 BC- boron monocarbide anion 1Σg+C∞v
326 BC+ boron monocarbide cation 3ΣC∞v
327 BC+ boron monocarbide cation 1ΣC∞v
328 AlC Aluminum carbide 4ΣC∞v
329 BSi Boron silicide 4ΣC∞v
330 BSi Boron silicide 2ΣC∞v
331 C2 Carbon diatomic 1Σg+D∞h
332 C2 Carbon diatomic 3ΠuD∞h
333 C2- carbon diatomic anion 2ΣgD∞h
334 C2+ carbon diatomic cation 4ΣgD∞h
335 C2+ carbon diatomic cation 2ΠD∞h
336 SiC silicon monocarbide 3ΣC∞v
337 SiC silicon monocarbide 1ΣC∞v
338 SiC- silicon monocarbide anion 2ΣgC∞v
339 SiC+ silicon monocarbide cation 2ΠC∞v
340 Si2 Silicon diatomic 3ΣgD∞h
341 Si2 Silicon diatomic 1ΣgD∞h
342 Si2- silcon diatomic anion 2ΣgD∞h
343 Si2+ silcon diatomic cation 2ΠD∞h
344 GeC Germanium monocarbide 1ΣC∞v
345 GeC Germanium monocarbide   
346 SiGe Silicon Germanium   
347 Ge2 Germanium diatomic 3ΣgD∞h
348 Ge2 Germanium diatomic 1ΣGD∞h
349 C2H Ethynyl radical 2ΣC∞v
350 C2H- Ethynyl anion 1ΣC∞v
351 C2H+ Ethynyl cation 3ΠC∞v
352 C2H+ Ethynyl cation 1ΣC∞v
353 C2H2 Acetylene 1ΣgD∞h
354 C2H2+ acetylene cation 2ΠuD∞h
355 C2H2+ acetylene cation   
356 CCH2 vinylidene 1A1C2v
357 CCH2 vinylidene 3B2C2v
358 H2CC- vinylidene anion   
359 HCCH- acetylene anion   
360 HCCH- acetylene anion   
361 Si2H2 disilyne   
362 Si2H2 disilyne   
363 Si2H2 disilyne   
364 Si2H2 disilyne   
365 CH3Li methyl lithium 1A1C3v
366 CH2BH methyleneborane 1A1C2v
367 C2H3 vinyl 2A'Cs
368 C2H3- vinyl anion 1A'Cs
369 C2H3+ vinyl cation 1A1C2V bridging H
370 C2H3+ vinyl cation 1A1C2V HCCH2
371 C2H4 Ethylene 1AgD2h
372 C2H4- Ethylene anion 2B2gD2h
373 C2H4- Ethylene anion 2AgC2h
374 C2H4+ Ethylene cation 2B3uD2h
375 C2H4+ Ethylene cation 2B3D2
376 CH3CH methylmethylene 3A"Cs
377 CH2SiH2 silaethylene 1A1C2v
378 Si2H4 Disilene   
379 Si2H4 Disilene   
380 Si2H4 Disilene   
381 CH3BH2 methylborane 1A'Cs
382 C2H5 Ethyl radical 2A'Cs
383 C2H5- Ethyl anion 1A'Cs
384 C2H5+ Ethyl cation 1A1C2v
385 C2H6 Ethane 1A1gD3d
386 C2H6 Ethane 1A1'D3h
387 C2H6+ ethane cation 2BgC2h
388 C2H6+ ethane cation 2AgCi
389 CH3SiH3 methyl silane 1A1C3
390 Si2H6 disilane 1EuD3d
391 GeH3CH3 methyl germane 1A1C3v
392 C2H7+ Ethane, protonated 1AC2
393 LiN Lithium Nitride 3ΣC∞v
394 LiN Lithium Nitride 1ΣC∞v
395 LiN+ Lithium Nitride cation 4ΣC∞v
396 LiP Lithium monophosphide   
397 LiP Lithium monophosphide   
398 BeN Beryllium mononitride 4ΣC∞v
399 BeN Beryllium mononitride 2ΠC∞v
400 BeN- Beryllium mononitride anion 1ΣC∞v
401 BeN+ Beryllium mononitride cation 3ΣC∞v
402 BeN+ Beryllium mononitride cation 1ΣC∞v
403 MgN Magnesium Nitride   
404 MgN Magnesium Nitride   
405 BN- boron nitride anion 2ΣC∞v
406 AlN- aluminum mononitride anion 2ΣC∞v
407 AlN+ aluminum mononitride cation 2ΠC∞v
408 BP Boron monophosphide 3ΠC∞v
409 BP Boron monophosphide 1ΣC∞v
410 AlP Aluminum monophosphide 3ΣC∞v
411 AlP Aluminum monophosphide 3ΠC∞v
412 AlP Aluminum monophosphide 1ΣC∞v
413 GaN Gallium mononitride 3ΠC∞v
414 GaN Gallium mononitride 1ΣC∞v
415 GaP Gallium monophosphide 3ΣC∞v
416 GaP Gallium monophosphide 1ΣC∞v
417 GaAs Gallium arsenide 3Π 
418 GaAs Gallium arsenide 1Σ 
419 BN boron nitride 3ΠC∞v
420 BN boron nitride 1ΣC∞v
421 BN+ boron nitride cation 2ΠC∞v
422 AlN Aluminum nitride 3ΠiC∞v
423 AlN Aluminum nitride 1ΣC∞v
424 CN Cyano radical 2ΣC∞v
425 CN- cyanide anion 1ΣC∞v
426 CN+ Cyano cation 1ΣC∞v
427 CP Carbon monophosphide 2ΣC∞v
428 CP- carbon monophosphide anion 1ΣC∞v
429 CP+ carbon monophosphide cation 3ΣC∞v
430 CP+ carbon monophosphide cation 1ΣC∞v
431 SiN Silicon nitride 2ΣC∞v
432 SiN- silicon mononitride anion 1ΣC∞v
433 SiN+ silicon mononitride cation 3ΠC∞v
434 SiP Silicon monophosphide 2ΠC∞v
435 SiP- Silicon monophosphide anion 1ΣC∞v
436 SiP+ Silicon monophosphide cation 3ΣC∞v
437 SiP+ Silicon monophosphide cation 1ΣC∞v
438 N2 Nitrogen diatomic 1ΣgD∞h
439 N2 Nitrogen diatomic   
440 N2- nitrogen diatomic anion 2ΠgD∞h
441 N2+ diatomic nitrogen cation 2ΣgD∞h
442 PN Phosphorus mononitride 1ΣC∞v
443 PN- phosphorus nitride anion 2ΠC∞v
444 PN+ phosphorus nitride cation 2ΠC∞v
445 P2 Phosphorus diatomic 1ΣgD∞h
446 P2- phosphorus diatomic anion 2ΠgD∞h
447 P2+ phosphorus diatomic cation 2ΠUD∞h
448 AsN Arsenic mononitride 1ΣC∞v
449 AsP Arsenic monophosphide 1ΣC∞v
450 As2 Arsenic diatomic 1ΣgD∞h
451 HNB hydrogen nitrogen boron 2ΣC∞v
452 HNC hydrogen isocyanide 1ΣC∞v
453 HCN Hydrogen cyanide 1ΣC∞v
454 HCN- Hydrogen cyanide anion 2A'Cs
455 HCN+ hydrogen cyanide cation 2ΠC∞v
456 HNC+ hydrogen isocyanide cation   
457 HCP Phosphaethyne 1ΣC∞v
458 HCP+ Phosphaethyne cation   
459 NNH Dinitrogen monohydride 2A'Cs
460 NNH+ Dinitrogen monohydride cation 1ΣC∞v
461 HPO Hydrogen phosphorus oxide 1A'Cs
462 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
463 LiNH2 lithium amide   
464 HBNH Boranimine 1ΣC∞v
465 CNH2 Aminomethylidyne radical 2B2C2v
466 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
467 H2CN Dihydrogen cyanide radical 2B2C2v
468 H2CN+ hydrocyanonium cation 1A1C2v
469 HCNH methyleneazane 2A'CS cis
470 HCNH methyleneazane 2A'CS trans
471 HCNH+ N-protonated HCN 1ΣC∞v
472 H2NN Isodiazene   
473 N2H2 (E)-diazene 1AgC2h
474 N2H2 (Z)-Diazene 1A1C2v
475 N2H2+ trans-diazene cation 2AGC2h
476 CH2NH Methanimine 1A'Cs
477 CH2NH+ Methanimine cation   
478 CHNH2 aminomethylene   
479 CHNH2+ Aminocarbene cation   
480 CH2PH Phosphaethene 1A'Cs
481 BH2NH2 Boranamine   
482 CH2NH2+ methyleneamine cation 1A1C2v
483 N2H4 Hydrazine 1AC2
484 N2H4+ hydrazine cation 2AGC2h
485 P2H4 Diphosphine 1AC2
486 CH3NH2 methyl amine 1A'Cs
487 CH3NH2+ methyl amine cation 2A'Cs
488 CH3PH2 Methyl phosphine 1A'Cs
489 SiH3NH2 Silane, amino   
490 N2H5+ protonated hydrazine 1A'Cs
491 BH3PH3 borane phosphine   
492 BH3NH3 borane ammonia 1A1C3v
493 CH3NH3 methyl ammonium radical 2A1C3v
494 CH3NH3+ protonated methylamine 1A1C3v
495 CH3PH3+ methyl phosphine, protonated 1A1C3v
496 NH3NH3 Ammonia Dimer 1AgC2h
497 NH3NH3 Ammonia Dimer 1A'Cs
498 N2H7+ ammonia ammonium dimer   
499 LiO lithium oxide 2ΣC∞v
500 LiO- lithium oxide anion 1ΣC∞v
501 LiO- lithium oxide anion 3ΣC∞v
502 LiO+ lithium oxide cation 3ΣC∞v
503 LiO+ lithium oxide cation 1ΣC∞v
504 LiS Lithium monosulfide 2ΠC∞v
505 LiS+ Lithium sulfide cation 3ΣC∞v
506 NaO sodium monoxide 2ΣC∞v
507 NaO- sodium oxide anion 1ΣC∞v
508 NaO+ sodium oxide cation 3ΣC∞v
509 NaS Sodium sulfide 2ΠC∞v
510 LiSe Lithium monoselenide   
511 BeO beryllium oxide 1ΣC∞v
512 BeO- Beryllium monoxide anion 2ΣC∞v
513 BeO+ Beryllium monoxide cation 2ΠC∞v
514 BeS beryllium sulfide 1ΣC∞v
515 MgO magnesium oxide 1Σ+C∞v
516 MgO- magnesium oxide anion 2ΣC∞v
517 MgO+ magnesium oxide cation 2ΠC∞v
518 CaO Calcium monoxide 1ΣC∞v
519 MgS magnesium sulfide 1ΣC∞v
520 MgS- magnesium sulfide anion 2ΣC∞v
521 MgS+ magnesium sulfide cation 2ΠC∞v
522 CaS Calcium sulfide 1ΣC∞v
523 ZnS Zinc sulfide 1Σ+C∞v
524 BeS- Beryllium monosulfide anion 2ΣC∞v
525 BeS+ Beryllium monosulfide cation 2ΠC∞v
526 BO boron monoxide 2ΣC∞v
527 BO- boron monoxide anion 1ΣC∞v
528 AlO Aluminum monoxide 2ΣC∞v
529 AlO- Aluminum monoxide anion 1ΣC∞v
530 AlO+ aluminum monoxide cation 1ΣC∞v
531 BS boron sulfide 2ΣC∞v
532 BS- boron monosulfide anion 1ΣC∞v
533 BS+ boron monosulfide cation 1ΣC∞v
534 AlS Aluminum sulfide 2ΣC∞v
535 AlS- aluminum monosulfide anion 1ΣC∞v
536 AlS+ aluminum monosulfide cation 1ΣC∞v
537 ScO Scandium monoxide 2ΣC∞v
538 GaO Gallium monoxide 2ΣC∞v
539 GaS Gallium monosulfide   
540 BO+ boron monoxide cation 1ΣC∞v
541 CO Carbon monoxide 1ΣC∞v
542 CO Carbon monoxide 3ΠC∞v
543 CO- carbon monoxide anion 2ΠC∞v
544 CO+ carbon monoxide cation 2ΣC∞v
545 CS carbon monosulfide 1ΣC∞v
546 CS- carbon monosulfide anion 2ΠC∞v
547 CS+ carbon monosulfide cation 2ΣC∞v
548 SiO Silicon monoxide 1ΣC∞v
549 SiO- silicon monoxide anion 2ΠC∞v
550 SiO+ silicon monoxide cation 2ΣC∞v
551 SiS silicon monosulfide 1ΣC∞v
552 SiS- silicon monosulfide anion 2ΠC∞v
553 SiS+ silicon monosulfide cation 2ΣC∞v
554 TiO Titanium monoxide 3ΔC∞v
555 CSe Carbon monoselenide 1ΣC∞v
556 CSe- Carbon monoselenide anion 2ΠC∞v
557 CSe+ Carbon monoselenide cation 2ΣC∞v
558 GeO Germanium monoxide 1ΣC∞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 AsO Arsenic monoxide 2ΠC∞v
580 NSe Nitrogen monoselenide 2ΠC∞v
581 AsS Arsenic monosulfide 2ΠC∞v
582 PSe Phosphorus monoselenide 2ΠC∞v
583 AsSe Arsenic monoselenide 2ΠC∞v
584 O2 Oxygen diatomic 3ΣgD∞h
585 O2 Oxygen diatomic 1ΔgD∞h
586 O2- oxygen diatomic anion 2ΠD∞h
587 O2-- dioxygen dianion   
588 O2+ diatomic oxygen cation 2ΠgD∞h
589 SO Sulfur monoxide 3ΣC∞v
590 SO Sulfur monoxide 1ΣC∞v
591 SO- sulfur monoxide anion 2ΠC∞v
592 SO+ sulfur monoxide cation 2ΠC∞v
593 S2 Sulfur diatomic 3ΣgD∞h
594 S2 Sulfur diatomic 1ΣD∞h
595 S2- sulfur diatomic anion 2ΠD∞h
596 S2+ sulfur diatomic cation 2ΠD∞h
597 SeO Selenium monoxide 3ΣC∞v
598 SeO Selenium monoxide 1?C∞v
599 SeO- selenium monoxide anion 2ΠC∞v
600 SeO+ selenium monoxide cation 2ΠC∞v
601 SeS- selenium monosulfide anion 2ΠC∞v
602 Se2 Selenium diatomic 3ΣgD∞h
603 Se2 Selenium diatomic 1Σg+D∞h
604 Se2- selenium diatomic anion 2ΠD∞h
605 Se2+ selenium diatomic cation 2ΠgD∞h
606 LiOH lithium hydroxide 1ΣC∞v
607 NaOH sodium hydroxide 1ΣC∞v
608 BeOH beryllium monohydroxide 2A'Cs
609 BeOH beryllium monohydroxide 2ΣC∞v
610 MgOH magnesium hydroxide 2A'Cs
611 HBO Boron hydride oxide 1ΣC∞v
612 HBS hydrogen boron sulfide 1ΣC∞v
613 COH Hydroxymethylidyne   
614 COH+ Carbon Monoxide, protonated 1ΣC∞v
615 HCO Formyl radical 2A'Cs
616 HCO- formyl anion 1A'Cs
617 HCO+ Formyl cation 1ΣC∞v
618 HCS Thioformyl radical 2A'Cs
619 HCS- Thioformyl anion 1A'Cs
620 HCS+ Thioformyl cation 1ΣC∞v
621 HNO Nitrosyl hydride 1A'Cs
622 HNO- Nitrosyl hydride anion 2A"Cs
623 HNO+ Nitrosyl hydride cation 2A'Cs
624 NOH Hydroxyimidogen 3A"Cs
625 NOH+ O-protonated nitric oxide 2A'Cs
626 HNS Sulfur imide 1A'Cs
627 HNS- Sulfur imide anion 2ACs
628 HO2 Hydroperoxy radical 2A"Cs
629 HO2- Hydroperoxy anion 1A'Cs
630 HO2+ Hydroperoxy cation 3A"Cs
631 HO2+ Hydroperoxy cation 1A'Cs
632 HSO+ Sulfur Monoxide, S-protonated   
633 SOH Sulfur Hydroxide   
634 SOH+ Sulfur Monoxide, protonated   
635 HS2 Thiosulfeno radical 2A"Cs
636 H2CO Formaldehyde 1A1C2v
637 H2CO- formaldehyde anion 2A'Cs
638 H2CO- formaldehyde anion   
639 H2CO+ formaldehyde cation 2B2C2v
640 HOCH hydroxycarbene 1A'CS trans
641 HOCH hydroxycarbene 1A'CS cis
642 H2CS Thioformaldehyde 1A1C2v
643 H2CS- thioformaldehyde anion   
644 H2CS- thioformaldehyde anion   
645 H2CS+ thioformaldehyde cation 2B2C2v
646 H2CSe Selenoformaldehyde   
647 H2NO nitroxide 2B1C2v
648 H2NO nitroxide 2A'Cs
649 H2O2 Hydrogen peroxide 1AC2
650 H2O2 Hydrogen peroxide 1AgC2h
651 H2O2+ Hydrogen peroxide cation 2BgC2h
652 H2O2+ Hydrogen peroxide cation 2A1C2v
653 H2OO water oxide   
654 HOSH hydrogen thioperoxide   
655 H2S2 Disulfane 1AC2
656 H2S2+ hydrogen disulfide cation 2BgC2h
657 H2Se2 hydrogen diselenide   
658 CH2OH Hydroxymethyl radical 2AC1
659 CH2OH+ hydroxymethyl cation 1A'Cs
660 CH3O Methoxy radical 2A'C1
661 CH3O- methoxy anion 1A1C3v
662 CH3O+ Methoxy cation 3A1C3v
663 CH3S thiomethoxy 2A'C3v
664 H2CSH+ Thioformaldehyde, protonated 1A'Cs
665 NH2OH hydroxylamine 1A'Cs
666 NH2OH+ Hydroxylamine cation   
667 NH3O Ammonia Oxide 1A1C3v
668 H2POH Phosphinous acid 1A1'CS trans
669 H2POH Phosphinous acid 1A1'CS cis
670 H3PO Phosphine oxide 1A1C3v
671 NH2SH Thiohydroxylamine   
672 NH2SH Thiohydroxylamine   
673 NH3S sulfidoazane   
674 H3O2+ hydrogen peroxide, protonated 1A'Cs
675 CH3OH Methyl alcohol 1A'Cs
676 CH3OH- Methyl alcohol anion 2A'Cs
677 CH3OH- Methyl alcohol anion 2A'CS eclipsed
678 CH3OH+ Methyl alcohol cation 2A"Cs
679 CH3OH+ Methyl alcohol cation 2AC1
680 CH3SH Methanethiol 1A'Cs
681 CH3SH+ Methanethiol cation 2A"Cs
682 SiH3OH silanol   
683 CH3SeH Methane selenol 1A'Cs
684 NH2OH2+ protonated hydroxylamine   
685 NH3OH+ N-protonated hydroxylamine   
686 H2OH2O water dimer 1A'Cs
687 CH3OH2+ Methanol, protonated 1A'Cs
688 CH3SH2+ protonated methylsulfide 1A'Cs
689 H2ONH3 Water Ammonia Dimer 1A'C1
690 H5O2+ Dihydroxonium ion 1AC2
691 LiF lithium fluoride 1ΣC∞v
692 LiCl lithium chloride 1ΣC∞v
693 LiCl- lithium chloride anion 2ΣC∞v
694 LiCl+ lithium chloride cation 2ΠC∞v
695 NaF sodium fluoride 1ΣC∞v
696 NaF- sodium fluoride anion 2ΣC∞v
697 NaF+ sodium fluoride cation 2ΣC∞v
698 NaCl Sodium Chloride 1ΣC∞v
699 NaCl- sodium chloride anion 2ΣC∞v
700 NaCl+ sodium chloride cation 2ΠC∞v
701 LiBr Lithium Bromide 1ΣC∞v
702 LiBr- lithium bromide anion 2ΣC∞v
703 LiBr+ lithium bromide cation 2ΠC∞v
704 NaBr Sodium Bromide 1ΣC∞v
705 NaBr- sodium bromide anion 2ΣC∞v
706 NaBr+ sodium bromide cation 2ΠC∞v
707 LiF- lithium fluoride anion 2ΣC∞v
708 LiF+ lithium fluoride cation 2ΠC∞v
709 BeF Beryllium monofluoride 2ΣC∞v
710 BeF- Beryllium monofluoride anion 1ΣC∞v
711 BeF+ Beryllium monofluoride cation 1ΣC∞v
712 BeCl beryllium monochloride 2ΣC∞v
713 MgF Magnesium monofluoride 2ΣC∞v
714 MgF- magnesium fluoride anion 1ΣC∞v
715 MgF+ magnesium fluoride cation 1ΣC∞v
716 MgCl magnesium monochloride 2ΣC∞v
717 MgCl- magnesium monochloride anion 1ΣC∞v
718 MgCl+ magnesium monochloride cation 1ΣC∞v
719 TiCl Titanium Monochloride 4ΣC∞v
720 ZnF Zinc monofluoride 2ΣC∞v
721 CaBr Calcium monobromide   
722 BeCl- beryllium monochloride anion 1ΣC∞v
723 BeCl+ beryllium monochloride cation 1ΣC∞v
724 BF Boron monofluoride 1ΣC∞v
725 BF- Boron monofluoride anion 2ΠC∞v
726 BF+ Boron monofluoride cation 2ΣC∞v
727 AlF Aluminum monofluoride 1Σ+C∞v
728 AlF- Aluminum monofluoride anion 2ΠC∞v
729 AlF+ Aluminum monofluoride cation 2ΣC∞v
730 BCl boron monochloride 1ΣC∞v
731 BCl- boron monochloride anion 2ΠC∞v
732 BCl+ boron monochloride cation 2ΣC∞v
733 AlCl Aluminum monochloride 1ΣC∞v
734 AlCl- aluminum monochloride anion 2ΠC∞v
735 AlCl+ aluminum monochloride cation 2ΣC∞v
736 ScF Scandium monofluoride 1ΣC∞v
737 BBr Boron monobromide 1ΣC∞v
738 GaF Gallium monofluoride 1ΣC∞v
739 GaF+ Gallium monofluoride cation 2ΣC∞v
740 AlBr Aluminum monobromide   
741 GaCl Gallium monochloride 1ΣGC∞v
742 GaCl+ Gallium monochloride cation 2ΣC∞v
743 GaBr Gallium monobromide   
744 CF Fluoromethylidyne 2ΠC∞v
745 CF- carbon monofluoride anion 3ΣC∞v
746 CF- carbon monofluoride anion 1ΣC∞v
747 CF+ carbon monofluoride cation 1ΣC∞v
748 CCl carbon monochloride 2ΠC∞v
749 CCl- carbon monochloride anion 3ΣC∞v
750 CCl+ carbon monochloride cation 1ΣC∞v
751 SiF silicon monofluoride 2ΠC∞v
752 SiF- silicon monofluoride anion 3ΣC∞v
753 SiF+ silicon monofluoride cation 1ΣC∞v
754 SiCl Clorosilylidyne 2ΠC∞v
755 SiCl- silicon monochloride anion 3ΣC∞v
756 SiCl+ silicon monochloride cation 1ΣC∞v
757 CBr Carbon monobromide 2ΠC∞v
758 GeF Germanium monofluoride 2ΠC∞v
759 GeF+ Germanium monofluoride cation 1ΣC∞v
760 GeCl Germanium monochloride 2ΠC∞v
761 GeCl+ Germanium monochloride cation   
762 SiBr Silicon monobromide 2ΠC∞v
763 SiBr+ Silicon monobromide cation   
764 NF nitrogen fluoride 3ΣC∞v
765 NF nitrogen fluoride 1ΣC∞v
766 NF- nitrogen monofluorine anion 2ΠC∞v
767 NF+ nitrogen monofluoirde cation 2ΠC∞v
768 NCl nitrogen monochloride 3ΣC∞v
769 NCl nitrogen monochloride 1ΣC∞v
770 NCl- nitrogen monochloride anion 2ΠC∞v
771 NCl+ nitrogen monochloride cation 2ΠC∞v
772 PF phosphorus monofluoride 3ΣC∞v
773 PF phosphorus monofluoride 1ΔC∞v
774 PF- phosphorus monofluoride anion 2ΠC∞v
775 PF+ phosphorus monofluoride cation 2ΠC∞v
776 PCl phosphorus chloride 3ΣC∞v
777 PCl phosphorus chloride 1ΣC∞v
778 PCl- phosphorus monochloride anion 2ΠC∞v
779 PCl+ phosphorus monochloride cation 2ΠC∞v
780 AsF Arsenic monofluoride 3ΣC∞v
781 AsF Arsenic monofluoride 1ΔC∞v
782 NBr nitrogen monobromide 3Σ-C∞v
783 AsCl Arsenic monochloride 3ΣC∞v
784 PBr Phosphorus monobromide   
785 FO Oxygen monofluoride 2ΠC∞v
786 FO- flourine oxide anion 1ΣC∞v
787 FO+ fluorine monoxide cation 3ΣC∞v
788 ClO Monochlorine monoxide 2ΠC∞v
789 ClO- chlorine monoxide anion 1ΣC∞v
790 ClO+ chlorine monoxide cation 3ΣC∞v
791 ClO+ chlorine monoxide cation 1ΣC∞v
792 SF Monosulfur monofluoride 2ΠC∞v
793 SF- sulfur monofluoride anion 1ΣC∞v
794 SF+ sulfur monofluoride cation 3ΣC∞v
795 SF+ sulfur monofluoride cation 1ΣC∞v
796 SCl sulfur monochloride 2ΠC∞v
797 SCl- sulfur monochloride anion 1ΣC∞v
798 SCl+ sulfur monochloride cation 3ΣgC∞v
799 SCl+ sulfur monochloride cation 1ΣC∞v
800 BrO Bromine monoxide 2ΠC∞v
801 BrO- Bromine monoxide anion 1ΣC∞v
802 BrO+ Bromine monoxide cation   
803 SeF Selenium monofluoride 2ΠC∞v
804 SBr Sulfur monobromide radical   
805 SBr+ Sulfur monobromide cation   
806 SeCl Selenium monochloride 2ΠC∞v
807 SeBr Selenium monobromide   
808 BrCl Bromine monochloride 1ΣC∞v
809 F2 Fluorine diatomic 1ΣgD∞h
810 F2- flourine diatomic anion 2ΣuD∞h
811 F2+ flourine diatomic cation 2ΠgD∞h
812 ClF Chlorine monofluoride 1Σ+C∞v
813 ClF+ clorine monofluoride cation 2ΠC∞v
814 Cl2 Chlorine diatomic 1ΣgD∞h
815 Cl2- chlorine diatomic anion 2ΣuD∞h
816 Cl2+ chlorine diatomic cation 2ΠgD∞h
817 BrF Bromine monofluoride 1ΣC∞v
818 BrF- bromine fluoride anion 2ΣC∞v
819 BrF+ bromine fluoride cation 2ΠC∞v
820 BrCl- bromine chloride anion 2ΣC∞v
821 BrCl+ bromine chloride cation 2ΠC∞v
822 Br2 Bromine diatomic 1ΣgD∞h
823 Br2- bromine diatomic anion 2ΣuD∞h
824 Br2+ bromine diatomic cation 2ΠgD∞h
825 HCF Fluoromethylene 1A'Cs
826 HCF Fluoromethylene 3A"Cs
827 HCCl Chloromethylene 1A'Cs
828 HCCl Chloromethylene 3A"Cs
829 HSiF fluorosilylene   
830 HSiCl Chlorosilylene   
831 HSiBr monobromosilylene   
832 CHBr bromomethylene 1A'Cs
833 CHBr bromomethylene 3A"Cs
834 HOF Hypofluorous acid 1A'Cs
835 DOCl Hypochlorous acid-d 1A'Cs
836 HOCl hypochlorous acid 1A'Cs
837 HOCl+ hypochlorous acid cation   
838 HOBr Hypobromous acid 1A'Cs
839 HOBr+ Hypobromous acid cation 2A"Cs
840 F2H+ Fluorine, protonated 1A'Cs
841 FHF- Hydrogen difluoride anion 1ΣgD∞h
842 ClFH+ Chlorine fluoride, F-protonated   
843 FClH+ Chlorine fluoride, Cl-protonated   
844 Cl2H+ Chlorine, protonated 1A'Cs
845 CH2Br bromomethyl radical 2A'Cs
846 CH2Br bromomethyl radical   
847 CH2F fluoromethyl radical 2ACs
848 CH2F+ fluoromethyl cation   
849 CH2Cl+ chloromethyl cation   
850 CH2Cl chloromethyl radical 2A'Cs
851 CH2Cl chloromethyl radical 2B1C2v
852 NH2F monofluoroamine 1A'Cs
853 NH2Cl chloramine 1A'Cs
854 CH3F+ methyl fluoride cation   
855 CD3F methylfluoride-d3 1A1C3v
856 CH3F Methyl fluoride 1A1C3v
857 CD3Cl methyl chloride d3 1A1C3v
858 CH3Cl Methyl chloride 1A1C3v
859 CH3Cl+ Methyl chloride cation   
860 SiH3F monofluorosilane 1A1C3v
861 SiH3Cl chlorosilane 1A1C1
862 CH3Br methyl bromide 1A1C3v
863 GeH3F monofluorogermane   
864 GeH3Cl monochlorogermane   
865 SiH3Br bromosilane 1A1C3v
866 NH3Cl+ protonated monochloroammonia   
867 CH3ClH+ methyl chloride, protonated   
868 NH4Cl Ammonium chloride   
869 LiNe+ Lithium Neon cation   
870 Ne2 Neon diatomic 1ΣgD∞h
871 Ne2+ Neon diatomic cation 2ΣuD∞h
872 Ar2 Argon diatomic 1SgD∞h
873 Ar2+ Argon diatomic cation 2ΣuD∞h
874 Li3 Lithium trimer 2B2C2v
875 Li3+ Lithium trimer cation 1A1'D3h
876 C3 carbon trimer 1ΣgD∞h
877 C3 carbon trimer 1A1C2v
878 C3+ carbon trimer cation 2ΣuD∞h
879 SiC2 Silicon dicarbide   
880 C3H3 cyclopropenyl radical 2A'Cs
881 C3H3 Propargyl radical 2B1Cs
882 C3H3- Propargyl anion 1A'Cs
883 C3H3+ cyclopropenyl cation 1A1D3h
884 C3H3+ Propargyl cation 1A1C2v
885 C3H4 cyclopropene 1A1C2v
886 CH2CCH2 allene 1A1D2d
887 CH3CCH propyne 1A'C3v
888 C3H5 Allyl radical 2A2C2v
889 C3H5 Allyl radical 2A"Cs
890 C3H5+ Allyl cation 1A1C2v
891 CH3CHCH 1-propenyl radical 2A'Cs
892 C3H6 Cyclopropane 1A1'D3h
893 CH2CHCH3 Propene 1A'Cs
894 C3H7 n-Propyl radical 2A"C1
895 C3H7+ cyclopropane, protonated   
896 CH3CHCH3 Isopropyl radical 2AC2
897 CH3CHCH3+ Isopropyl cation 1AC2
898 C3H8 Propane 1A1C2v
899 SiH2(CH3)2 dimethylsilane 1A1C2v
900 Si3H8 trisilane   
901 LiCN lithium cyanide 1ΣC*V LiCN
902 LiCN lithium cyanide 1A'Cs
903 LiCN lithium cyanide 1ΣC*V LiNC
904 NaCN Sodium Cyanide 1ΣC∞v
905 NaCN Sodium Cyanide 1ACs
906 NaCN Sodium Cyanide 1ΣC∞v
907 ZnCN Zinc monocyanide 2ΣC∞v
908 ZnNC Zinc isocyanide 2ΣC∞v
909 AlCN Aluminum monocyanide   
910 AlNC Aluminum isocyanide   
911 CN2 3H-Diazirin-3-ylidene 1A1C2v
912 CNN Diazocarbene   
913 NCN Cyanoimidogen 3ΣgD∞h
914 NCN Cyanoimidogen 1ΣgD∞h
915 N3 azide radical 2ΠgD∞h
916 N3+ azide cation 3ΣgD∞h
917 N3+ azide cation 3ΣC∞v
918 HCCN cyanomethylene 3A"Cs
919 HCCN cyanomethylene 3ΣC∞v
920 HCCN cyanomethylene   
921 HN3 hydrogen azide 1A'Cs
922 HN3+ Hydrazoic acid cation   
923 HNCNH diiminomethane 1AC2
924 CH2N2 diazirine 1A1C2v
925 CH2NN diazomethane 1A1C2v
926 NH2CN cyanamide 1A'Cs
927 NH2CN cyanamide 1A1C2v
928 HNNNH+ 1,2-Triazadienium   
929 NH2NN+ hydrazoic acid, protonated   
930 CH3CN Acetonitrile 1A1C3v
931 CH3CN- acetonitrile anion 2EC3v
932 CH3CN- acetonitrile anion 2A'Cs
933 CH3CN+ Acetonitrile cation 2A"Cs
934 CH3NC methyl isocyanide 1A1C3v
935 CHNCH2 2H-Azirine   
936 CHNHCH 1H-Azirine   
937 H2CCNH Ethenimine   
938 H2CNCH methyleneaminomethylene   
939 HCCNH2 Ethynamine   
940 HCNCH2+ 2H-Azirine cation   
941 HNCNH2+ diiminomethane, protonated 1A'Cs
942 NCNH3+ Cyanamide, protonated 1A1C3v
943 NH2CNH+ cyanamide, cn protonated   
944 NH3CN+ cyanamide, amine protonated   
945 CH2CHNH vinylazine 2A"CS cis
946 CH2CHNH vinylazine 2A"CS trans
947 CH3CHN methylmethaniminyl radical 2A'Cs
948 NHCHNH2 aminomethanimine 1AC1
949 C2H5N Aziridine 1A'C1
950 CH2CHNH2 aminoethene 1AC1
951 CH2NCH3 N-methylmethanimine 1A'Cs
952 CH3CHNH ethanimine 1A'CS NH up
953 CH3CHNH ethanimine 1A'CS NH down
954 C2H5NH+ Protonated Aziridine 1A1C2v
955 C2H6N+ aziridine, protonated 1A1C2v
956 NH2CH2NH2 diaminomethane 1A1C2v
957 CH3CH2NH2 Ethylamine 1A'Cs
958 CH3CH2NH2 Ethylamine   
959 CH3NHCH3 Dimethylamine 1A'Cs
960 CH3PHCH3 dimethylphosphine 1A'Cs
961 (CH3)2NH2+ dimethylammonium cation 1A1C2v
962 CH3CH2NH3+ ethylamine, protonated 1A'Cs
963 Li2O dilithium oxide 1ΣgD∞h
964 Li2O+ dilithium oxide cation 2ΠD∞h
965 Li2S dilithium sulfide 1ΣGD∞h
966 Li2S dilithium sulfide 1A1C2v
967 Na2O disodium monoxide 1ΣgLinear
968 Na2O disodium monoxide 1A1C2v
969 Na2S Sodium sulfide   
970 Na2S Sodium sulfide   
971 LiO2 Lithium dioxide   
972 NaO2 Sodium superoxide   
973 CCO Dicarbon monoxide 3ΣC∞v
974 CCO Dicarbon monoxide 1ΠC∞v
975 CNO- fulminate 1ΣC∞v
976 NCO isocyanato radical 2ΠC∞v
977 NCO- cyanate 1ΣC∞v
978 SCN thiocyanato radical 2ΠC∞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 HOCN cyanic acid 1A'Cs
1032 HNCS Isothiocyanic acid   
1033 HSCN thiocyanic acid 1A'Cs
1034 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1035 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1036 HCOO formate neutral radical 2A'Cs
1037 HOCO Hydrocarboxyl radical 1A'cis
1038 HOCO Hydrocarboxyl radical 1A'trans
1039 HOCO+ Hydrocarboxyl cation 1A'Cs
1040 HNO2 Nitrous acid 1A'Cs
1041 HNO2+ nitrous acid cation 2A'Cs
1042 O3H+ protonated ozone 1A'Cs
1043 O3H+ protonated ozone   
1044 SO2H+ protonated sulfur dioxide 1A'Cs
1045 C2H2O Oxirene 1A1C2v
1046 CH2CO Ketene 1A1C2v
1047 CH2CO+ Ketene cation 2B1C2v
1048 HCCOH ethynol 1A'Cs
1049 CH2CS Thioketene   
1050 Be(OH)2 Beryllium hydroxide   
1051 Be(OH)2 Beryllium hydroxide   
1052 Mg(OH)2 Magnesium dihydroxide 1AC2
1053 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1054 NH2NO Nitrosamide 1AC1
1055 CH2O2 Dioxirane 1A1C2v
1056 H2COO Dioxymethyl radical 2A'Cs
1057 H2COO+ dioxymethyl cation 2A'Cs
1058 HCOOH Formic acid 1A'Cs
1059 HCOOH Formic acid   
1060 H2O3 Hydrogen trioxide 1AC2
1061 HSSSH trisulfane 1AC2
1062 HSSSH trisulfane 1A'Cs
1063 NaOCH3 Sodium methoxide 1A1C3v
1064 CH2BOH hydroxy(methylene)borane 1A'Cs
1065 BH3CO Borane carbonyl 1A1C3v
1066 CH3BO Borane, methyloxo- 1A1C3v
1067 CH2CHO Vinyloxy radical 2A"Cs
1068 CH2COH+ ketene, protonated   
1069 CH3CO Acetyl radical 2A'Cs
1070 CH3CO+ acetyl cation 1A1C3v
1071 CH2NOH formaldoxime 1A'Cs
1072 CH3NO nitrosomethane 1A'Cs
1073 CHONH2 formamide 1A'Planar
1074 CHONH2 formamide 1ANon-Planar
1075 CNOH3 1,2-oxaziridine 1AC1
1076 HOCHNH hydroxymethylimine 1A'CS H all up
1077 HOCHNH hydroxymethylimine 1A'CS OH down
1078 HOCHNH hydroxymethylimine 1A'CS CH up
1079 CHSNH2 thioformamide   
1080 NHCHSH Methanimidothioic acid   
1081 CH2OOH CH2OOH radical 2AC1
1082 CH3OO methylperoxy radical 2A"Cs
1083 CH3OO- methylperoxy anion 1A'Cs
1084 CH3OO+ methylperoxy cation 1A'Cs
1085 C2H4O Ethylene oxide 1A1C2v
1086 C2H4O+ ethylene oxide cation   
1087 CH2CHOH ethenol 1A'Cs
1088 CH3CHO Acetaldehyde 1A'Cs
1089 CH3CHO+ acetaldehyde cation   
1090 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1091 C2H4S Thiirane 1A1C2v
1092 CH2CHSH Ethenethiol   
1093 CH3CHS Thioacetaldehyde 1A'C1
1094 H2CONH2+ protonated formamide 1A'Cs
1095 NH2CHOH+ Formamide, O-protonated   
1096 CH2(OH)2 methanediol 1AC2
1097 CH3OOH Methyl peroxide 1AC1
1098 CH3SSH Hydrogen methyl disulfide   
1099 HSCH2SH Methanedithiol   
1100 H2OH2CO water formaldehyde dimer 1AC1
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 CH3OHH2O methanol water dimer 1A'C1
1117 H2OCH3OH water methanol dimer 1AC1
1118 CuF2 Copper difluoride 2ΠgD∞h
1119 CNF iso cyanogen fluoride 1ΣC∞v
1120 FCN Cyanogen fluoride 1ΣC∞v
1121 ClCN chlorocyanogen 1ΣC∞v
1122 BrCN Cyanogen bromide 1ΣC∞v
1123 FBO Boron monofluoride monoxide   
1124 BeF2 Beryllium fluoride 1ΣgD∞h
1125 MgF2 Magnesium fluoride 1ΣgD∞h
1126 BeCl2 Beryllium chloride 1ΣgD∞h
1127 MgCl2 Magnesium dichloride 1ΣgC2v
1128 CaCl2 Calcium Chloride 1ΣgD∞h
1129 BeBr2 Beryllium bromide   
1130 CaBr2 Calcium dibromide   
1131 FCO Carbonyl fluoride 2A'Cs
1132 FCO+ Carbonyl fluoride cation 1ΣC∞v
1133 ClCO carbonyl monochloride 2A'Cs
1134 BF2 Boron difluoride radical 2A1C2v
1135 FNO Nitrosyl fluoride 1A'Cs
1136 ClNO Nitrosyl chloride 1A'Cs
1137 FNS Thionitrosyl fluoride 1A'Cs
1138 FSN Thiazyl fluoride 1A'Cs
1139 OPCl Phosphorus oxychloride   
1140 BrNO Nitrosyl bromide 1A'Cs
1141 CF2 Difluoromethylene 1A1D∞h
1142 CF2 Difluoromethylene 3B1C2v
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 anion 2B1C2v
1151 CCl2+ dichloromethylene cation 2A1C2v
1152 SiCl2 Dichlorosilylene 1A1C2v
1153 GeF2 Germanium difluoride 1A1C2v
1154 GeCl2 Germanium dichloride 1A1C2v
1155 CBr2 dibromomethylene 1A1C2v
1156 CBr2 dibromomethylene 3B1C2v
1157 FOO Dioxygen monofluoride radical 2A"Cs
1158 FOO+ Fluorine dioxide cation   
1159 ClOO chloroperoxy radical 2A"Cs
1160 ClOO+ chloroperoxy cation 1A'Cs
1161 OClO Chlorine dioxide 2B1D∞h
1162 OClO- Chlorine dioxide anion 1A'Cs
1163 OClO+ Chlorine dioxide cation 1A1C2v
1164 ClSO Sulfur chloride oxide 2A"Cs
1165 ClS2 Sulfur chloride 2A"Cs
1166 BrOO Bromine dioxide   
1167 OBrO Bromine dioxide radical 2B1C2v
1168 NF2 Difluoroamino radical 2B1C2v
1169 NF2+ Difluoroamino cation 1A1C2v
1170 PF2 Phosphorus difluoride   
1171 PF2+ Phosphorus difluoride cation   
1172 FClO chlorosyl fluoride 1A'Cs
1173 F2O Difluorine monoxide 1A1C2v
1174 ClOF Chlorine hypofluorite 1A'Cs
1175 SF2 sulfur difluoride 1A1C2v
1176 SF2- sulfur difluoride anion 2A'Cs
1177 SF2- sulfur difluoride anion 2ΠD∞h
1178 SF2+ sulfur difluoride cation 2B1C2v
1179 Cl2O Dichlorine monoxide 1A1C2v
1180 SCl2 Sulfur dichloride 1A1C2v
1181 SeF2 Selenium difluoride   
1182 BrOCl Bromine hypochlorite 1A'Cs
1183 SeCl2 Selenium Dichloride   
1184 SBr2 Sulfur dibromide   
1185 SeBr2 Selenium dibromide   
1186 BrOBr Bromine oxide 1A1C2v
1187 F3- trifluoride anion 1ΣgD∞h
1188 Cl3- trichloride anion 1ΣgD∞h
1189 Br3- tribromide anion   
1190 SFCl Sulfur chloride fluoride   
1191 HCCF Fluoroacetylene 1ΣC∞v
1192 HCCF+ fluoroacetylene cation 2ΠC∞v
1193 HCCCl Chloroacetylene 1ΣC∞v
1194 HCCBr bromoacetylene 1ΣC∞v
1195 HFCO formyl fluoride 1A'Cs
1196 HFCO+ formyl fluoride cation 2A'Cs
1197 COHCl Formyl chloride 1A'Cs
1198 COHBr Formyl bromide 1A'Cs
1199 BHF2 Difluoroborane 1A1C2v
1200 BHCl2 Borane, dichloro- 1A1C2v
1201 CHCl2 dichloromethyl radical 2B1C2v
1202 CHCl2 dichloromethyl radical 2A'Cs
1203 CHF2 difluoromethyl radical 2ACs
1204 CHF2+ difluoromethyl cation   
1205 CHFCl Chlorofluoromethyl radical   
1206 CHFCl+ Chlorofluoromethyl cation   
1207 CHCl2+ dichloromethyl cation   
1208 CHBr2 dibromomethyl radical   
1209 HOClO Chlorous acid 1AC1
1210 NHF2 difluoramine   
1211 NHCl2 dichloroamine   
1212 CH2F2 Methane, difluoro- 1A1C2v
1213 CH2FCl fluorochloromethane 1A'Cs
1214 SiH2F2 difluorosilane   
1215 CH2Cl2 Methylene chloride 1A1C2v
1216 CH2BrF Methane, bromofluoro- 1A'Cs
1217 CH2BrCl Methane, bromochloro- 1A'Cs
1218 CH2Br2 dibromomethane 1A1C2v
1219 SiH2Cl2 dichlorosilane 1A1C2v
1220 CH3MgBr Methyl Magnesium Bromide   
1221 CH2CHF Ethene, fluoro- 1A'Cs
1222 C2H3Cl Ethene, chloro- 1A'Cs
1223 C2H3Br vinyl bromide 1A'Cs
1224 CH2FOH fluoromethanol   
1225 CH3OCl methyl hypochlorite 1A'Cs
1226 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1227 CHClCH3 1-chloroethyl radical 2AC1
1228 C2H5F fluoroethane 1A'Cs
1229 CH3CH2Cl Ethyl chloride 1A'Cs
1230 C2H5Br Ethyl bromide 1A'Cs
1231 KrF2 Krypton difluoride 1ΣGD∞h
1232 B4H10 Tetraborane(10) 1A1C2v
1233 C4 Carbon tetramer 3ΣgD∞h
1234 C4 Carbon tetramer   
1235 C4+ Carbon tetramer cation 2ΠgD∞h
1236 C4H2 Diacetylene 1ΣgD∞h
1237 C4H2+ diacetlyene cation 2ΠgD∞h
1238 C2H3CCH 1-Buten-3-yne 1A'C1
1239 C4H4 cyclobutadiene 1AgD2h
1240 C4H4 Tetrahedrane   
1241 H2CCCCH2 Butatriene 1AgD2h
1242 C4H6 1-Methylcyclopropene 1AC1
1243 CH2CHCHCH2 1,3-Butadiene 1AC2
1244 CHCCH2CH3 1-Butyne 1A'Cs
1245 CH3CHCHCH2 methylallyl radical 2A"Cs
1246 C4H8 methylcyclopropane 1A'Cs
1247 CH2CHCH2CH3 1-Butene 1AC1
1248 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1249 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1250 CH3CH2CH2CH3 Butane 1AgAnti
1251 CH3CH2CH2CH3 Butane 1AGauche
1252 Li3N trilithium nitride 1A'D3h
1253 Li3N trilithium nitride 1A1C3v
1254 C2N2 Cyanogen 1ΣgD∞h
1255 C2N2+ Cyanogen cation 2ΠgD∞h
1256 As4 Arsenic tetramer 1A1Td
1257 HCCCN Cyanoacetylene 1ΣC∞v
1258 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1259 H2CNCN cyanamide, methylene   
1260 HNCCNH Ethenediimine   
1261 C3H3N+ acrylonitrile cation 2A"Cs
1262 CH3N3 methyl azide 1A'Cs
1263 NH2CCNH2 Diaminoacetylene 1AC2
1264 NH2CH2CN Aminoacetonitrile 1A'Cs
1265 CH3NHN2+ methyl azide, protonated 1AC1
1266 C2H5CN ethyl cyanide 1A'Cs
1267 CH5N3 Guanidine 1AC1
1268 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1269 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1270 H2NCHCHNH2 diaminoethylene   
1271 CH6N3+ guanidinium 1A1'D3h
1272 CH6N3+ guanidinium 1A1D3
1273 CH7N3 triaminomethane   
1274 C4H8 cyclobutane 1A1D2d
1275 C2H8N2 Ethylenediamine 1AgC2h
1276 CH3NHNHCH3 dimethyl hydrazine 1AC2
1277 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1278 P(CH3)3 trimethylphosphine 1A1C3v
1279 N(SiH3)3 trisilylamine   
1280 As(CH3)3 trimethyl arsine 1A1C3v
1281 (CH3)3NH+ protonated trimethyl amine   
1282 C3O Tricarbon monoxide 1ΣC∞v
1283 ONNO NO dimer 1Agtrans C2H
1284 ONNO NO dimer 1A1cis C2V
1285 S2N2 Disulfur dinitride 1AGD2h
1286 CS3-- Carbonotrithioate   
1287 NO3 Nitrogen trioxide 2B2one long, two short
1288 NO3- nitrate anion 1A1'D3h
1289 NO3+ nitrogen trioxide cation 1A1C2v
1290 NO3+ nitrogen trioxide cation 1A1'D3h
1291 SO3 Sulfur trioxide 1A1'D3h
1292 SO3- Sulfur trioxide anion 2A1pyramidal
1293 SO3- Sulfur trioxide anion 2A2"planar
1294 SO3-- Sulfate dianion   
1295 SO3+ Sulfur trioxide cation 2A2'D3h
1296 SeO3 selenium trioxide 1A1'D3h
1297 S4 Sulfur tetramer   
1298 S4 Sulfur tetramer   
1299 S4 Sulfur tetramer   
1300 HCO3- bicarbonate anion   
1301 HSO3 Hydroxysulfonyl radical 2AC1
1302 NH2NO2 nitramide 1A'Cs
1303 C3H2O Propadienal   
1304 C3H2O Propadienal   
1305 C2H2O2 Ethanedial 1AgC2h
1306 H2CO3 Carbonic acid 1A1C2v
1307 H2NO3+ Nitric Acid, Protonated 1A1C2v
1308 H2SO3 Sulfurous acid 1A'Cs
1309 CH3NCO methylisocyante   
1310 HOCH2CN cyanomethanol   
1311 CH3NO2 Methane, nitro- 1A'Cs
1312 NH2COOH Carbamic acid 1A'Cs
1313 NH2COOH Carbamic acid 1AC1
1314 H3BO3 Boric acid 1A'C3h
1315 H3AlO3 Aluminum hydroxide   
1316 H3CO3+ carbonic acid, protonated 1A'C3h
1317 C3H4O allenol 1A'Cs
1318 CH2CHCHO Acrolein 1A'Cs
1319 CH2CHCHO Acrolein   
1320 NH2CONH2 Urea 1AC2
1321 NH2CONH2 Urea 1A'Cs
1322 NH2CONH2 Urea 1A1C2v
1323 C2H4O2 1,3-dioxetane 1AgD2h
1324 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1325 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1326 NH3COOH+ protonated Carbamic acid 1A'Cs
1327 CH3COCH2 Acetonyl radical 2A"Cs
1328 CH2C(OH)NH2 1-amino vinyl alchohol   
1329 CH3C(OH)=NH Ethaninidic acid   
1330 CH3CHNOH Acetaldoxime 1A'CS trans
1331 CH3CHNOH Acetaldoxime 1A'CS cis
1332 HCONHCH3 N-methylformamide 1A'CS cis
1333 HCONHCH3 N-methylformamide 1A'CS trans
1334 CH3CSNH2 Ethanethioamide   
1335 CH5N2O+ urea, N-protonated 1A'Cs
1336 H2NCOHNH2+ urea, protonated 1A'Cs
1337 C2H5OO ethylperoxy radical 2A'Cs
1338 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1339 C3H5OH Cyclopropanol 1AC1
1340 C3H6O 2-Propen-1-ol 1AC1
1341 C3H6O Acetone enol 1A'Cs
1342 C3H6O Oxetane 1A1C2v
1343 C3H6O Oxetane 1A'Cs
1344 CH3CH2CHO Propanal 1A'Cs
1345 CH3COCH3- acetone anion 2A'Cs
1346 CH3CSCH3 Thioacetone 1A1C2v
1347 CH3OOCH3 dimethylperoxide 1AgC2h
1348 CH3OOCH3 dimethylperoxide 1AC2
1349 CH3SSCH3 Disulfide, dimethyl 1AC2
1350 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1351 C3H7OH 1-Propanol 1A'Cs
1352 C3H7OH 1-Propanol   
1353 CH3OC2H5 Ethane, methoxy- 1A'Cs
1354 Li2F2 Lithium fluoride dimer   
1355 C2F2 difluoroacetylene 1ΣgD∞h
1356 C2Cl2 dichloroacetylene 1ΣgC2h
1357 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1358 FNO2 Nitryl fluoride 1A1C2v
1359 FONO Nitrosyl hypofluorite 1A'CS cis
1360 ClONO chlorine nitrite 1A'CS cis
1361 BrONO Bromine nitrite 1A'CS trans
1362 CF2O Carbonic difluoride 1A1C2v
1363 CF2O+ Carbonic difluoride cation   
1364 COFCl Carbonic chloride fluoride 1A'Cs
1365 Cl2CS Thiophosgene 1A1C2v
1366 COBr2 Carbonic dibromide 1A1C2v
1367 BF3 Borane, trifluoro- 1A'D3h
1368 BF3- Borane, trifluoro- anion 2A1D3h
1369 BF3- Borane, trifluoro- anion 2A1C3v
1370 BF3+ boron trifluoride cation 2A2'D3h
1371 BF3+ boron trifluoride cation 2B2C2v
1372 BF3+ boron trifluoride cation   
1373 AlF3 Aluminum trifluoride 1A1'D3h
1374 BClF2 Chlorodifluoroborane   
1375 ScF3 Scandium trifluoride 1A1'D3h
1376 BCl3 Borane, trichloro- 1A1'D3h
1377 BCl3+ Boron Trichloride cation   
1378 GaF3 Gallium trifluoride 1A1'D3h
1379 GaCl3 Gallium trichloride 1A1'D3h
1380 BBr3 Boron tribromide 1A1'D3h
1381 CF3- Trifluoromethyl anion 1A1C3v
1382 CF3+ Trifluoromethyl cation 1A1'D3h
1383 CF2Cl difluorochloromethyl radical   
1384 SiF3 Silicon trifluoride radical 2A1C3v
1385 SiF3+ Silicon trifluoride cation 1A1'D3h
1386 CFCl2 dichlorofluoromethyl radical   
1387 CCl3- Trichloromethyl anion 1A1C3v
1388 CCl3+ Trichloromethyl cation 1A1'D3h
1389 SiCl3 trichlorosilyl radical 2A1C3v
1390 SiCl3+ trichlorosilyl cation 1A1'D3h
1391 CBr3 tribromomethyl radical   
1392 FOOF Perfluoroperoxide 1AC2
1393 ClO2F Chloryl fluoride 1A'Cs
1394 F2SO Thionyl Fluoride 1A'Cs
1395 ClOOCl Dichlorine dioxide 1AC2
1396 FSSF Difluorodisulfane 1AC2
1397 S2F2 Thio-thionyl fluoride 1A'Cs
1398 SOCl2 thionyl chloride 1A'Cs
1399 SSCl2 Thiothionyl chloride   
1400 NF3 Nitrogen trifluoride 1A1C3v
1401 NF3- Nitrogen trifluoride anion 2A1C3v
1402 NF3- Nitrogen trifluoride anion 2ACs
1403 NF3+ Nitrogen trifluoride cation 2A1C3v
1404 NCl3 nitrogen trichloride 1A1C3v
1405 AsF3 Arsenic trifluoride 1A1C3v
1406 AsCl3 Arsenous trichloride 1A1C3v
1407 NBr3 Nitrogen Tribromide 1A1C3v
1408 PBr3 Phosphorus tribromide 1A1C3v
1409 SF3 Sulfur trifluoride 2A'Cs
1410 ClF3 Chlorine trifluoride 1A1'D3h
1411 ClF3 Chlorine trifluoride 1A1C2v
1412 HClO3 Chloric Acid 1A'Cs
1413 HClO3 Chloric Acid 1AC1
1414 CHF3 Methane, trifluoro- 1A1C3v
1415 SiHF3 trifluorosilane   
1416 CDCl3 trichloromethane-d 1A1C3v
1417 CHBrF2 Methane, bromodifluoro- 1A'Cs
1418 CHFClBr fluorochlorobromomethane 1AC1
1419 CHBrCl2 Methane, bromodichloro- 1A'Cs
1420 CHBr2F dibromofluoromethane   
1421 CHClBr2 Methane, dibromochloro- 1A'Cs
1422 NF3H+ protonated nitrogen trifluoride 1A1C3v
1423 AsF3H+ Arsenic trifluoride, protonated   
1424 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1425 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1426 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1427 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1428 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1429 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1430 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1431 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1432 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1433 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1434 C2H4F2 1,2-difluoroethane 1AgC2H anti
1435 C2H4F2 1,2-difluoroethane 1AC2 gauche
1436 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1437 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1438 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1439 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1440 CH2BrCH2Cl 1-bromo-2-chloroethane   
1441 CH2BrCH2Cl 1-bromo-2-chloroethane   
1442 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1443 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1444 CH2CHCH2F Allyl Fluoride   
1445 CH2CHCH2F Allyl Fluoride   
1446 CH3CHCHF trans-1-Fluoro-1-propene   
1447 CH2FCH2OH 2-fluoroethanol   
1448 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1449 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1450 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1451 CH2FCH2CH3 1-Fluoropropane   
1452 CH3CHFCH3 2-Fluoropropane 1A'Cs
1453 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1454 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1455 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1456 CH3CH2CH2Br n-propyl bromide 1A'Cs
1457 CH3CHBrCH3 i-propyl bromide 1A'Cs
1458 B5H9 pentaborane9   
1459 C5H4 pentatetraene   
1460 C5H5 cyclopentadienyl radical 2B1C2v
1461 C5H5- cylopentadienyl anion 1A1'D5h
1462 C5H6 1,3-Cyclopentadiene 1A1C2v
1463 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1464 C5H6 Cyclopropylacetylene 1A'C1
1465 C5H6 Propellane 1A1D3h
1466 C5H7 cyclopentenyl radical 2A2C2v
1467 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1468 C5H8 1-pentyne 1A'Cs
1469 C5H8 Bicyclo[1.1.1]pentane   
1470 C5H8 Cyclobutane, methylene- 1A'Cs
1471 C5H8 Cyclopentene 1A'Cs
1472 C5H8 Ethenylcyclopropane 1A'Cs
1473 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1474 CH2CHCH2CH2CH3 1-pentene 1AC1
1475 N2O3 Dinitrogen trioxide 1A'Cs
1476 CH2N4 1H-Tetrazole 1A'Cs
1477 C3H3N2- imidizolyl anion 1A1C2v
1478 C4H4N pyrrolide radical 2A2C2v
1479 C4H4N- pyrrolide anion 1A1C2v
1480 C3H4N2 1H-Imidazole 1A'Cs
1481 C3H4N2 2H-Imidazole 1A1C2v
1482 C3H4N2 4H-Imidazole 1A'Cs
1483 C4H5N Pyrrole 1A1C2v
1484 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1485 C4H6N+ pyrrole, beta-protonated 1A'Cs
1486 C4H6N+ pyrrole, protonated 1A1C2v
1487 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1488 CH3CH2CH2CN Butanenitrile 1A'Cs
1489 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1490 C4H9N Pyrrolidine 1A'Cs
1491 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1492 NH(C2H5)2 diethylamine 1A'Cs
1493 NC4H12+ tetramethyl ammonium cation 1A1Td
1494 C3O2 Carbon suboxide 1ΣGD∞h
1495 C3O2+ Carbon suboxide cation 2ΠUD∞h
1496 B2O3 diboron trioxide   
1497 B2O3 diboron trioxide   
1498 MgCO3 Magnesium Carbonate 1A1C2v
1499 BeCO3 Beryllium Carbonate 1A1C2v
1500 ONONO Nitrosyl nitrite 1A1C2v
1501 HOONO2 peroxy nitric acid 1AC1
1502 HSO4- bisulfate anion 1A'Cs
1503 C3H2O2 Propiolic acid 1A'Cs
1504 CHOCOOH oxo acetic acid 1A'Cs
1505 CHOOCHO diformyl ether   
1506 H2SeO4 Selenic acid 1AC2
1507 C3H3NO Isoxazole 1A'Cs
1508 C3H3NO Oxazole 1A'Cs
1509 C3H3NS Thiazole   
1510 H3PO4 Phosphoric Acid 1AC3
1511 CH3COCCH 3-butyn-2-one 1A'Cs
1512 C4H4Se selenophene   
1513 C3H4O2 Methyl glyoxal 1A'Cs
1514 HOCHCCHOH allenediol 1AC2
1515 C2H4O3 1,2,3-trioxolane 1A'Cs
1516 C2H4O3 trioxolane124 1AC2
1517 HOCH2COOH Hydroxyacetic acid 1ACs
1518 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1519 CH3OCH2CN Methoxyacetonitrile 1AC1
1520 H2NCH2COOH Glycine 1A'Cs
1521 CH3SO2NH2 methanesulfonamide 1A'Cs
1522 CH2CHOCHCH2 Vinyl ether 1AC1
1523 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1524 CH2CHSCHCH2 Divinyl sulfide   
1525 C3H6O2 1,3-Dioxolane 1AC1
1526 CH3CH2COOH Propanoic Acid 1A'Cs
1527 HCOOC2H5 Ethyl formate 1A'Cs
1528 C2H6O2S Dimethyl sulfone 1A1C2v
1529 CH3SSSCH3 dimethyl trisulfide 1AC2
1530 C3H7NO dimethylformamide 1A'Cs
1531 CH3COCH2CH3 2-Butanone 1AC1
1532 C4H8S Thiophene, tetrahydro- 1AC1
1533 C3H8O2 1,3-Propanediol 1A1C1
1534 C4H10O 1-Butanol 1A'Cs
1535 C4H10O 1-Propanol, 2-methyl- 1AC1
1536 C4H10O Methyl propyl ether 1AC1
1537 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1538 C4H9SH 1-Butanethiol   
1539 ClONO2 Chlorine nitrate 1A'Cs
1540 BrONO2 Bromine nitrate 1A'Cs
1541 SO2F2 Sulfuryl fluoride 1A1C2v
1542 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1543 CF2Cl2 difluorodichloromethane 1A1C2v
1544 TiF4 Titanium tetrafluoride 1A1Td
1545 CF3Br Bromotrifluoromethane 1A1C3v
1546 GeF4 Germanium tetrafluoride 1A1Td
1547 CCl4 Carbon tetrachloride 1A1Td
1548 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1549 CBrCl2F bromodichlorofluoromethane   
1550 CBrCl3 Methane, bromotrichloro- 1A1C3v
1551 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1552 GeCl4 Germanium Tetrachloride 1A1Td
1553 CBr2ClF dibromochlorofluoromethane   
1554 CBr2Cl2 dibromodichloromethane 1A1C2v
1555 CFBr3 fluorotribromomethane 1A1C3v
1556 CBr3Cl tribromochloromethane 1A1C3v
1557 CBr4 Carbon tetrabromide 1A1Td
1558 SiBr4 Silicon tetrabromide 1A1Td
1559 ClOF3 Chlorine trifluoride oxide 1A'Cs
1560 SF4 Sulfur tetrafluoride 1A1C2v
1561 SeF4 Selenium tetrafluoride   
1562 SCl4 Sulfur tetrachloride   
1563 C2HF3 Trifluoroethylene 1A'Cs
1564 C2HF3+ Trifluoroethylene cation 2A"Cs
1565 HClO4 perchloric acid 1ACs
1566 CF3OH trifluoromethanol 1A'Cs
1567 CH2ClCCCl 1,3-dichloropropyne   
1568 CHCl2CCH 3,3-dichloropropyne   
1569 CHCl2CHO dichloroacetaldehyde 1AC1
1570 CHCl2CHO dichloroacetaldehyde   
1571 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1572 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1573 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1574 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1575 SiCl3CH3 methyltrichlorosilane 1A1C3v
1576 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1577 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1578 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1579 CH2FCH2CH2F 1,3-difluoropropane   
1580 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1581 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1582 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1583 C2H2N2O Furazan   
1584 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1585 NH3BF3 Amminetrifluoroboron 1A1C3v
1586 C6H2 hexatriyne 1ΣgD∞h
1587 C6H4 Benzyne 1A1C2v
1588 C6H5- phenyl anion 1A1C2v
1589 C6H6 Prismane   
1590 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1591 C6H6 Benzvalene 1A1C2v
1592 C6H6 Dewar Benzene   
1593 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1594 C6H6 Trimethylenecycopropane 1A'D3h
1595 C6H7+ benzene, protonated 1A1C2v
1596 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1597 C6H8 1,4-Cyclohexadiene 1AgC2v
1598 C6H10 1,5-Hexadiene 1AgC2
1599 C6H10 3-Hexyne 1A1C2v
1600 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1601 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1602 C6H12 (E)-hex-3-ene 1AGCi
1603 C6H12 (Z)-hex-2-ene 1AC1
1604 C6H12 (Z)-hex-3-ene 1AC2
1605 C6H12 2,3-dimethylbut-1-ene 1A'C2
1606 C6H12 Cyclohexane 1Atwist boat
1607 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1608 C4H2N2 Fumaronitrile 1AgC2h
1609 C2H2N4 sym-tetrazine 1AgD2h
1610 C4H4N2 Pyrazine 1AgD2h
1611 B3N3H6 borazine 1A1'D3h
1612 C6H6 Fulvene 1A1C2v
1613 C5H6N+ Pyridinium 1A1C2v
1614 C5H7N Cyclobutanecarbonitrile 1A'Cs
1615 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1616 Na2CO3 Sodium Carbonate 1A1C2v
1617 C2O4-- oxalate anion 1A1D2d
1618 N2O4 Dinitrogen tetroxide 1AgD2d
1619 C3H2O3 vinylene carbonate   
1620 C2H2O4 Oxalic Acid 1AgC2h
1621 C2H3NO3 Oxamic acid 1A'H in
1622 C2H4N2S2 Ethanedithioamide 1AGC2h
1623 C2H4CO3 Ethylene carbonate 1A1C2v
1624 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1625 C5H6O 2H-Pyran   
1626 C5H6O 2-methylfuran 1A'Cs
1627 C5H6O 3-Methylfuran 1A'Cs
1628 C5H6O Pentadienal   
1629 C4H6O2 γ–Butyrolactone 1AC1
1630 C4H6O2 2,3-Butanedione 1AgC2h
1631 C4H6O2 Crotonic Acid 1A'Cs
1632 C4H6OS Vinyl sulfoxide 1A'Cs
1633 C3H6O3 1,3,5-Trioxane 1A1C1
1634 C3H6S3 1,3,5-Trithiane 1A1C3v
1635 C4H7NO 2-Pyrrolidinone 1AC1
1636 C4H7NO Ethoxyacetonitrile 1A'Cs
1637 C3H7ONO Propyl nitrite 1A'Cs
1638 C3H7ONO Propyl nitrite 1AC1
1639 CH3CH(NH2)COOH Alanine 1AC1
1640 CH3NHCH2COOH Sarcosine 1AC1
1641 NH2CH2CH2COOH β–alanine 1AC1
1642 C5H8O Cyclopentanone 1AC2
1643 C5H8O Methyl cyclopropyl ketone 1A'Cs
1644 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1645 C4H8O2 1,3-Dioxane 1A'Cs
1646 C4H8O2 Ethyl acetate 1A'Cs
1647 C5H10O 2-methylbutyraldehyde 1AC1
1648 C5H10O 3-Pentanone 1A1C2v
1649 C5H10O Pentanal 1A'C1
1650 C5H12O 3-Pentanol 1AC1
1651 C4F2 difluorobutadiyne   
1652 ClCOClCO Oxalyl chloride 1AGC2h
1653 B2Cl4 Diboron tetrachloride 1A1D2
1654 C2ClF3 Ethene, chlorotrifluoro-   
1655 CF2CCl2 difluorodichloroethylene 1A1C2v
1656 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1657 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1658 C2Br4 tetrabromoethene   
1659 CF3OF Trifluoromethylhypofluorite 1A'Cs
1660 SiF5- silicon pentafluoride anion   
1661 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1662 AsF5 Arsenic pentafluoride 1A1'D3h
1663 SF5 Sulfur pentafluoride 2A1C4v
1664 SF5+ pentafluoro sulfur cation 1A1'D3h
1665 BrF5 bromine pentafluoride 1A1C4v
1666 ClF5 chlorinepentafluoride 1A1C4v
1667 CF3CHO trifluoroacetaldehyde 1A'Cs
1668 CCl3CHO trichloroacetaldehyde 1A'Cs
1669 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1670 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1671 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1672 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1673 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1674 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1675 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1676 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1677 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1678 CF3COOH trifluoroacetic acid 1A'Cs
1679 C4H3ClO Furan, 2-chloro 1A'Cs
1680 C4H3ClO Furan,3-chloro 1A'Cs
1681 C4H8O2 Butanoic acid 1AC1
1682 C6H5CH2 benzyl radical 2B1Cs
1683 C7H7 cycloheptatrienyl radical 2A2C2v
1684 C7H7+ cycloheptatrienyl cation 1A1'D7h
1685 C7H8 Norbornadiene 1A1C2v
1686 C7H14 cycloheptane 1AC2
1687 C7H16 heptane 1A1C2v
1688 CH(CN)3 tricyanomethane   
1689 HN=C=C(CN)2 Dicyanoketenimine   
1690 C6H13N cyclohexanamine 1AC1
1691 C6H15N triethylamine 1AC3
1692 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1693 C5H4O2 furfural 1A'OCCO cis
1694 C5H4O2 furfural 1A'OCCO trans
1695 C6H5O phenoxy radical 2B1C2v
1696 C6H6O 2,5-Cyclohexadienone 1A1C2v
1697 HO2CCHNH2CH2OH Serine 1AC1
1698 C5H8O2 Acetylacetone 1AC2
1699 C7H10 Norbornene   
1700 C6H12O Oxepane   
1701 C3H7OC3H7 di-n-propyl ether 1A1C2v
1702 F2CCCF2 tetrafluoroallene   
1703 CF3COO- trifluoro acetate anion 1A'Cs
1704 CF3COF trifluoroacetyl fluoride 1A'Cs
1705 PF6 Hexafluorophosphate neutral 2B2C2v
1706 PF6- Hexafluorophosphate ion 1A1GOh
1707 SF6 Sulfur Hexafluoride 1A1GOh
1708 SeF6 Selenium hexafluoride 1A1GOh
1709 SF5Cl sulfur chloropentafluoride 1A1C4v
1710 CF3CHF2 pentafluoroethane 1A'Cs
1711 C8H6 Calicene 1A1C2v
1712 C8H6 benzocyclobutadiene 1A1C2v
1713 C8H6 Pentalene 1AgC2h
1714 C8H8 cubane 1A1GOh
1715 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1716 C8H14 Bicyclo[2.2.2]octane 1A1D3
1717 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1718 C6H5CN phenyl cyanide 1A1C2v
1719 C6H4O2 parabenzoquinone 1AgD2h
1720 C6H5CHO benzaldehyde 1A'Cs
1721 C5H9NO2 Proline 1AC1
1722 C6H12O2 Hexanoic acid 1A1Cs
1723 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1724 C4F4 tetrafluorcyclobutadiene 1AGC2h
1725 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1726 CF3CF2Cl pentafluorochloroethane 1A'Cs
1727 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1728 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1729 C6H4F2 orthodifluorobenzene 1A1C2v
1730 C6H4F2 1,4-difluorobenzene 1AgD2h
1731 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1732 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1733 C6H4Cl2 1,4-dichlorobenzene   
1734 C6H5NO nitrosobenzene 1A'Cs
1735 C9H8 Indene 1A'Cs
1736 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1737 C9H20 Nonane 1A1C2v
1738 C5H4N4 purine 1ACs
1739 C3H3N3O3 cyanuric acid 1A1'D3h
1740 CH3COC6H5 acetophenone 1AC1
1741 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1742 C3F6 hexafluoropropene   
1743 C6H3F3 Benzene trifluoride 123 1A1C2v
1744 C8H18O 1-Octanol   
1745 C10H8 Azulene 1A1C2v
1746 C10H8 naphthalene 1AgD2h
1747 C10H10 bullvalene   
1748 C6N4 Tetracyanoethylene 1AGD2h
1749 C10H22 Decane 1AGC2h
1750 C4F6 perfluorobutadiene 1AgC2h
1751 C4F6 perfluorobutadiene 1AC2
1752 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1753 C3F8 perfluoropropane 1A1C2v
1754 C12H8 biphenylene 1AgD2h
1755 C12H10 Heptalene 1AC2
1756 C6H12O6 Inositol 1A1GD3d
1757 S2F10 disulphur decafluoride   
1758 C6H5COC6H5 benzophenone 1AC2
1759 C16H10 Pyrene 1AgD2h
1760 C19H16 Triphenylmethane 1AC3

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 H3+ hydrogen trimer cation h3+  
4 HeH Helium hydride heh  
5 Na+ Sodium atom cation na+  
6 K Potassium atom k  
7 K- Potassium atom anion k-  
8 K+ Potassium atom cation k+  
9 Cu Copper atom cu  
10 Cu- Copper atom anion cu-  
11 Cu+ Copper atom cation cu+  
12 KH Potassium hydride kh  
13 KH+ Potassium hydrogen cation kh+  
14 CuH Copper monohydride cuh  
15 Be- Beryllium atom anion be-  
16 Ca- Calcium atom anion ca-  
17 Ca+ Calcium atom cation ca+  
18 Zn Zinc atom zn  
19 Zn- Zinc atom anion zn-  
20 Zn+ Zinc atom cation zn+  
21 ZnH Zinc monohydride znh  
22 CaH2 Calcium Hydride cah2  
23 ZnH2 Zinc hydride znh2  
24 B- Boron atom anion b-  
25 AlH4- Aluminum tetrahydride anion alh4-  
26 C- Carbon atom anion c-  
27 Ti Titanium atom ti  
28 Ti- Titanium atom anion ti-  
29 Ti+ Titanium atom cation ti+  
30 Sn Tin atom sn  
31 Sn+ Tin cation sn+  
32 SnH4 Stannane snh4  
33 Sb Antimony atom sb  
34 SbH Antimony monohydride sbh  
35 SbH3 Stibine sbh3  
36 Cr Chromium atom cr  
37 Te Tellurium atom te  
38 Te+ Tellurium atom cation te+  
39 TeH Telluryl radical teh  
40 H2Te Hydrogen Telluride h2te  
41 Mn Manganese atom mn  
42 I Iodine atom iodine  
43 I- Iodine atom anion iodine-  
44 I+ Iodine atom cation iodine+  
45 HI Hydrogen iodide hi  
46 HI+ Hydrogen iodide cation hi+  
47 H2F+ dihydrogen fluoride cation h2f+  
48 H2I+ Iodonium h2i+  
49 Fe Iron atom fe  
50 Xe Xenon atom xe  
51 XeH+ Xenon, protonated xeh+  
52 Co Cobalt atom cobalt  
53 Ni Nickel atom ni  
54 LiK Lithium Potassium lik  
55 NaK Sodium Potassium nak  
56 NaK+ Sodium Potassium diatomic cation nak+  
57 K2 Potassium diatomic k2  
58 Cu2 Copper diatomic cu2  
59 ZnCH2 Zinc methylene znch2  
60 CuCH3 monomethyl copper cuch3  
61 ZnCH3 Zinc monomethyl znch3  
62 TiN Titanium mononitride tin  
63 SbN Antimony nitride sbn  
64 KO Potassium monoxide ko  
65 KO+ Potassium monoxide cation ko+  
66 CuO Copper Monoxide cuo  
67 ZnO zinc monoxide zno  
68 GeO+ Germanium monoxide cation geo+  
69 SeS Selenium monosulfide ses  
70 SeS+ selenium monosulfide cation ses+  
71 TeO Tellurium monoxide teo  
72 Te2 Tellurium diatomic te2  
73 KOH Potassium hydroxide koh  
74 CaOH Calcium monohydroxide caoh  
75 KF Potassium Fluoride kf  
76 KCl Potassium Chloride kcl  
77 CuF Copper monofluoride cuf  
78 CuCl Copper monochloride cucl  
79 KBr Potassium Bromide kbr  
80 LiI Lithium Iodide lii  
81 NaI Sodium Iodide nai  
82 KI Potassium Iodide ki  
83 CaF Calcium monofluoride caf  
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 ClF- clorine monofluoride anion clf-  
93 IF Iodine monofluoride if  
94 ICl Iodine monochloride icl  
95 IBr Iodine monobromide ibr  
96 I2 Iodine diatomic i2  
97 I2+ Iodine diatomic cation i2+  
98 HOI Hypoiodous acid hoi  
99 FHF Hydrogen difluoride fhf  
100 H2F2 Hydrogen fluoride dimer h2f2  
101 CH3I methyl iodide ch3i  
102 SiH3I Silyl Iodide sih3i  
103 Zn(CH3)2 dimethyl zinc dmz  
104 KCN Potassium cyanide kcn  
105 CuCN Copper cyanide cucn  
106 N3- azide anion n3-  
107 HCNN diazomethyl radical hcnn  
108 NH2BHNH2 diaminoborane nh2bhnh2  
109 NH2CH2NH3+ diaminoethane, protonated pdam  
110 SCN- thiocyanide anion scn-  
111 SCTe Carbon sulfide Telluride scte  
112 TeO2 Tellurium Dioxide teo2  
113 CS2H+ Carbon disulfide, protonated cs2h+  
114 HCO2- formate anion hco2-  
115 HNNO nitrosoazane hnno  
116 CH3CO- Acetyl anion ch3co-  
117 NH3CHO+ Formamide, N-Protonated nh3cho+  
118 ZnF2 Zinc difluoride znf2  
119 ICN Cyanogen iodide icn  
120 ZnCl2 Zinc dichloride zncl2  
121 CaF2 Calcium difluoride caf2  
122 INO Nitrosyl iodide ino  
123 I3- triiodide i3-  
124 CH2FI fluoroiodomethane ch2fi  
125 CH2ClI chloroiodomethane ch2cli  
126 CH2BrI bromoiodomethane ch2bri  
127 CH2I2 Diiodomethane ch2i2  
128 CH2CHF+ fluoroethene cation ch2chf+  
129 C2H3I Vinyl iodide c2h3i  
130 CH3SiFH2 fluoromethylsilane ch3sifh2  
131 C2H5I Ethyl iodide c2h5i  
132 XeF2 Xenon difluoride xef2  
133 C4H6 Cyclobutene c822355  
134 C4H6 Methylenecyclopropane c6142730  
135 CH2CCHCH3 1,2-Butadiene butad12  
136 CH3CCCH3 2-Butyne c503173  
137 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
138 B(CH3)3 trimethylborane bme3  
139 Al(CH3)3 trimethyl aluminum tma  
140 C(CH3)3 Tert-butyl radical tbutyl  
141 CH2CH(CH3)2 Isobutyl radical isobutyl  
142 CH3CHCH2CH3 2-Butyl radical butyl2  
143 CH3CH(CH3)CH3 Isobutane isobutane  
144 SiH(CH3)3 trimethylsilane trimsi  
145 P4 Phosphorus tetramer p4  
146 C3H3N acrylonitrile ch2chcn  
147 C3H7N Cyclopropylamine cpram  
148 C3H7N Azetidine azet  
149 CH3CH(NH2)CH3 2-Propanamine pram2  
150 N(CH3)3 Trimethylamine trimeam  
151 C3H7NH3+ n-propylamine, protonated c3h7nh2  
152 Li2O2 dilithium dioxide li2o2  
153 K2O2 dipotassium dioxide k2o2  
154 B2O2 Diboron dioxide b2o2  
155 CO3-- carbonate co3--  
156 TeO3 Tellurium trioxide teo3  
157 HNO3 Nitric acid hno3  
158 C2H2CO cyclopropenone c2h2co  
159 HCCCHO 2-propynal hcccho  
160 C2H2O2+ Ethanedial cation c2h2o2+  
161 H2CS3 thiocarbonic acid h2cs3  
162 C2H3NO Nitrosoethylene c2h3no  
163 CH3COO- acetate anion ch3coo-  
164 CH3ONO Methyl nitrite ch3ono  
165 C3H4O 2-Propyn-1-ol c107197  
166 C3H4O Cyclopropanone cpone  
167 C3H4O Methylketene c6004440  
168 NH2CONH2+ Urea cation urea+  
169 NH2CSNH2 Thiourea thiourea  
170 CH3COOH Acetic acid ch3cooh  
171 CH3OCHO methyl formate ch3ocho  
172 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
173 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
174 HCOOHH2O Formic acid water dimer hcoohh2o  
175 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
176 CH3CONH2 Acetamide acetamide  
177 C3H6O Propylene oxide prox  
178 CH3COCH3 Acetone acetone  
179 C3H6S Thietane thietane  
180 C3H6S Thiirane, methyl- methiirane  
181 C2H6O2 1,2-Ethanediol ethdiol  
182 CH3SOCH3 Dimethyl sulfoxide dmso  
183 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
184 CH3COHCH3+ acetone, protonated acetoneh+  
185 CH3CHOHCH3 Isopropyl alcohol isoproh  
186 C3H7SH 1-Propanethiol prsh  
187 CH3CHSHCH3 2-Propanethiol isoprsh  
188 CH3SCH2CH3 Ethane, (methylthio)- etsme  
189 H2OCH3OCH3 water dimethylether dimer h2och3och3  
190 Na2F2 Sodium Fluoride Dimer na2f2  
191 Na2Cl2 Disodium dichloride na2cl2  
192 ClNO2 Nitryl chloride clno2  
193 N2F2 (Z)-Difluorodiazene n2f2_z  
194 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
195 CCl2O Phosgene cl2co  
196 AlF2Cl Aluminum chloride difluoride alclf2  
197 AlFCl2 Aluminum dichloride fluoride alcl2f  
198 AlCl3 Aluminum trichloride alcl3  
199 AlBr3 Aluminum Bromide albr3  
200 ClO3 Chlorine trioxide clo3  
201 ClO3- chlorate anion clo3-  
202 BrO3- Bromate anion bro3-  
203 CF3 Trifluoromethyl radical cf3  
204 CCl3 Trichloromethyl radical ccl3  
205 SeOCl2 selenium oxychloride seocl2  
206 PF3 Phosphorus trifluoride pf3  
207 PCl3 Phosphorus trichloride pcl3  
208 SbF3 Antimony Trifluoride sbf3  
209 SbCl3 Antimony Trichloride sbcl3  
210 AsBr3 Arsenic tribromide asbr3  
211 NI3 Nitrogen triiodide ni3  
212 PI3 Phosphorus triiodide pi3  
213 ClSSCl Disulfur dichloride s2cl2  
214 BrF3 Bromine trifluoride brf3  
215 IF3 iodone trifluoride if3  
216 CHF2Cl difluorochloromethane chf2cl  
217 CHFCl2 fluorodichloromethane chfcl2  
218 CHCl3 Chloroform chcl3  
219 SiHCl3 Trichlorosilane sihcl3  
220 CHF2I difluoroiodomethane chf2i  
221 CHFClI fluorochloroiodomethane chfcli  
222 CHCl2I dichloroiodomethane chcl2i  
223 CHBr3 bromoform chbr3  
224 CHI3 Iodoform chi3  
225 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
226 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
227 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
228 C2H2Br2 1,1-dibromoethene c2h2br2  
229 CH2FCHO Fluoroacetaldehyde ch2fcho  
230 CH3COF Acetyl fluoride ch3cof  
231 CH3COCl Acetyl Chloride ch3cocl  
232 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
233 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
234 CH2CFCH3 2-fluoropropene 2fpro  
235 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
236 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
237 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
238 C3H9O+ trimethyl oxonium cation c3h9o+  
239 C5H6 1-Buten-3-yne, 2-methyl- c78808  
240 C5H6 3-Penten-1-yne, (E)- c2004695  
241 C5H6 3-Penten-1-yne, (Z)- c1574409  
242 C5H7 1,3-pentadienyl radical pdyl  
243 C5H8 1,2-Butadiene, 3-methyl- c598254  
244 C5H8 1,2-Pentadiene c591957  
245 C5H8 1,3-Butadiene, 2-methyl- c78795  
246 C5H8 1,3-Pentadiene, (E)- c2004708  
247 C5H8 1,4-Pentadiene c591935  
248 C5H8 2,3-Pentadiene c591968  
249 CH3CCCH2CH3 2-Pentyne 2pentyne  
250 C5H10 1-Butene, 2-methyl- c563462  
251 C5H10 2-Butene, 2-methyl- c513359  
252 C5H10 2-Pentene, (E)- c646048  
253 C5H10 2-Pentene, (Z)- c627203  
254 C5H10 Cyclopentane c287923  
255 C5H11 2-Methylbut-2-yl radical c4348350  
256 C5H12 Butane, 2-methyl- buta2  
257 C5H12 Pentane pentane  
258 C5H12 Propane, 2,2-dimethyl- neopentane  
259 Si(CH3)4 tetramethylsilane tms  
260 C3H2N2 Malononitrile c3h2n2  
261 C3H3N2 imidazolyl radical im  
262 C2H3N3 1H-1,2,4-Triazole c288880  
263 C3H4N2 1H-Pyrazole 1hpyraz  
264 C4H5N (E)-2-Butenenitrile c627269  
265 C4H5N (Z)-2-Butenenitrile c1190767  
266 C4H5N 2H-pyrrole pyrrole2  
267 C4H5N 3H-pyrrole pyrrole3  
268 C4H5N Cyclopropanecarbonitrile c5500210  
269 CH2CHCH2CN Allylcyanide ch2chch2cn  
270 C3H6N2 3-Aminopropionitrile c151188  
271 C5H8 Spiropentane c157404  
272 C4H9N Cyclobutylamine cbam  
273 C3H10N2 1,2-Diaminopropane diampr12  
274 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
275 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
276 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
277 CaCO3 Calcium Carbonate caco3  
278 PO4--- phosphate po4---  
279 SO4-- sulfate so4--  
280 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
281 H2SO4 Sulfuric acid h2so4  
282 CH3C(O)OO acetyl peroxy radical ch3coo2  
283 CH3NO3 Methyl nitrate ch3no3  
284 C4H4O Furan furan  
285 C4H4O+ Furan cation furan+  
286 C4H4S Thiophene furans  
287 C3H4O2 β–Propiolactone beta  
288 C3H4O2 2-Propenoic acid propenoic2  
289 C3H4O2 propanedial propanedial  
290 C3H4O2 propenalol propenalol  
291 CH2CHCONH2 Acrylamide c79061  
292 CH5N3S Hydrazinecarbothioamide c79196  
293 C4H6O cis-2-butenal butenal2c  
294 C4H6O Furan, 2,3-dihydro- furan23h  
295 C4H6O Furan, 2,5-dihydro- furan25h  
296 CHOCHCHCH3 2-Butenal butenal2  
297 C4H6S Thiophene, 2,3-dihydro- thiop23h  
298 C2H6N2O Urea, methyl- c598505  
299 CH3COOCH3 methyl acetate aame  
300 C3H7NO Propanamide propanam  
301 C2H3OC2H5 Ethene, ethoxy- c109922  
302 C4H8O Cyclobutanol c2919235  
303 C4H8O Furan, tetrahydro- thf  
304 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
305 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
306 CHOCH2CH2CH3 Butanal butanal  
307 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
308 C3H8O2 Methane, dimethoxy- c109875  
309 C3H8O2 Propylene glycol c57556  
310 C3H8S2 1,3-Propanedithiol c109808  
311 C4H10O 2-Butanol, (.+/-.)- butanol2  
312 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
313 C4H10O Ethoxy ethane etoet  
314 C4H10O Propane, 2-methoxy- c598538  
315 C4H10O+ 1-Butanol cation butanol1+  
316 C2H5SC2H5 Diethyl sulfide etset  
317 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
318 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
319 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
320 FNO3 Fluorine nitrate fno3  
321 TiCl4 Titanium tetrachloride ticl4  
322 ClO4- perchlorate anion clo4-  
323 BF4- tetrafluoroboron anion bf4-  
324 ClFO3 Perchloryl fluoride clfo3  
325 SO2Cl2 Sulfuryl chloride so2cl2  
326 F3NO Nitrogen trifluoride oxide f3no  
327 F3PO Phosphoryl fluoride pf3o  
328 Cl3PO Phosphoryl chloride pcl3o  
329 CF4 Carbon tetrafluoride cf4  
330 SiF4 Silicon tetrafluoride sif4  
331 CFCl3 Trichloromonofluoromethane cfcl3  
332 CCl4+ Carbon tetrachloride cation ccl4+  
333 SiCl4 Silane, tetrachloro- sicl4  
334 CF3I trifluoroiodomethane cf3i  
335 CCl3I trichloroiodomethane ccl3i  
336 CFClBrI fluorochlorobromoiodomethane cfclbri  
337 CF2I2 difluorodiiodomethane cf2i2  
338 CCl2I2 dichlorodiiodomethane ccl2i2  
339 CBr3I tribromoiododmethane cbr3i  
340 GeBr4 Germanium tetrabromide gebr4  
341 CI4 tetraiodomethane ci4  
342 SiI4 silicon tetraiodide sii4  
343 CHClCCl2 Trichloroethylene chclccl2  
344 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
345 HSO3F Fluorosulfonic acid hso3f  
346 CHClCCHCl 1,3-dichloroallene chclcchcl  
347 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
348 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
349 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
350 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
351 NH3BCl3 Amminetrichloroboron nh3bcl3  
352 C3H5ClO Oxirane, (chloromethyl)- c106898  
353 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
354 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
355 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
356 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
357 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
358 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
359 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
360 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
361 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
362 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
363 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
364 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
365 C4H9F 1-fluorobutane butaf1  
366 CH3CHFCH2CH3 2-fluorobutane butaf2  
367 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
368 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
369 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
370 XeF4 Xenon tetrafluoride xef4  
371 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
372 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
373 C6H5 phenyl phenyl  
374 C6H6 2,4-Hexadiyne hexadiyne  
375 C6H6 3,4-Dimethylenecyclobutene cb34m  
376 C6H6 Benzene benzene  
377 C6H6+ Benzene cation c6h6+  
378 C6H8 (E)-hexa-1,3,5-triene c821078  
379 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
380 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
381 C6H8 1,3-Cyclohexadiene cyhexadiene13  
382 C6H8 3-Methylenecyclopentene c930267  
383 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
384 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
385 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
386 C6H10 1,3-Hexadiene, (E)- hexdi13e  
387 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
388 C6H10 1,4-Hexadiene, (E)- hexdi14t  
389 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
390 C6H10 1-Butyne, 3,3-dimethyl- c917920  
391 C6H10 1-Hexyne hexyne1  
392 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
393 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
394 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
395 C6H10 2-Hexyne c764352  
396 C6H10 cyclohexene cyclohexene  
397 C6H10 Cyclopentene, 1-methyl- c693890  
398 C6H10 Cyclopentene, 3-methyl- c1120623  
399 C6H10 Cyclopentene, 4-methyl- c1759815  
400 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
401 C6H12 (E)-2-Hexene e2hexene  
402 C6H12 (E)-3-methylpent-2-ene c616126  
403 C6H12 (Z)-3-methylpent-2-ene c922623  
404 C6H12 2,3-dimethyl-but-2-ene tmeet  
405 C6H12 3-methylenepentane c760214  
406 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
407 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
408 C6H12 Cyclopentane, methyl- c96377  
409 C6H12 Ethylcyclobutane c4806615  
410 C6H12 hex-1-ene hexene1  
411 C6H14 Butane, 2,2-dimethyl- buta22  
412 C6H14 Butane, 2,3-dimethyl- buta23  
413 C6H14 Hexane hexane  
414 C6H14 Pentane, 2-methyl- penta2  
415 C6H14 Pentane, 3-methyl- penta3  
416 C4N2 2-Butynedinitrile c4n2  
417 C3H3N3 1,3,5-Triazine triazine135  
418 CH3N5 5-Aminotetrazole c4418615  
419 C4H4N2 1,3-Diazine diazine13  
420 C4H4N2 Pyridazine pyridazine  
421 C4H4N2 Succinonitrile c110612  
422 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
423 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
424 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
425 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
426 C5H5N E-2,4-pentadienenitrile bdcn  
427 C5H5N Pyridine pyridine  
428 C4H6N2 1H-Imidazole, 2-methyl- c693981  
429 C5H7N (E)-2-Pentenenitrile c26294984  
430 C5H7N (E)-3-Pentenenitrile c16529661  
431 C5H7N (Z)-2-Pentenenitrile c25899507  
432 C5H7N 1H-Pyrrole, 1-methyl- c96548  
433 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
434 C5H9N Butanenitrile, 2-methyl- c18936179  
435 C5H9N Pentanenitrile c110598  
436 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
437 C5H11N Cyclopentanamine cypentam  
438 C5H11N Piperidine piper  
439 C4H12N2 1,2-Butanediamine c4426486  
440 C4H12N2 2-Methyl-1,2-propanediamine c811938  
441 Li2CO3 Lithium Carbonate li2co3  
442 MgSO4 Magnesium Sulfate mgso4  
443 C4H4O2 2(5H)-Furanone furanone  
444 C4H4O2 2-Oxetanone, 4-methylene- c674828  
445 C2H4N2O2 Oxalamide oxalamide  
446 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
447 C3H4S3 1,3-Dithiolane-2-thione c822388  
448 C2H4O4 Formic acid dimer fadimer  
449 C4H5NO 3-Methylisoxazole isox3m  
450 C4H5NO Isoxazole, 5-methyl- c5765446  
451 C4H5NS 4-Methylthiazole c693958  
452 C5H6S Thiophene, 2-methyl- c554143  
453 C5H6S Thiophene, 3-methyl- c616444  
454 C4H6O2 2-Propenoic acid, methyl ester c96333  
455 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
456 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
457 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
458 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
459 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
460 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
461 CH6N4S Carbonothioic dihydrazide thiacarb  
462 C2H6N2O2 (E)-Azodioxymethane c37765154  
463 C2H6N2O2 Dimethylnitroamine c4164287  
464 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
465 C2H6O3S Sulfurous acid, dimethyl ester c616422  
466 C4H7NO Methacrylamide c79390  
467 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
468 HCONH2CN2H4 formamide aminomethanimine dimer d13  
469 CH3CH(CH3)ONO Isopropyl nitrite c541424  
470 NH2COOC2H5 Urethane urethane  
471 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
472 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
473 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
474 NH2CONHC2H5 Urea, ethyl- c625525  
475 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
476 C4H8O2 1,4-Dioxane dioxan14  
477 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
478 C4H8OS s-Ethyl thioacetate c625605  
479 C3H8O3 1,2,3-Propanetriol glycerin  
480 C3H8O2S (Methylsulfonyl)ethane c594434  
481 C4H9NO Butanamide c541355  
482 C4H9NO Propanamide, 2-methyl- c563837  
483 C5H10O 2-Butanone, 3-methyl- c563804  
484 C5H10O 2H-Pyran, tetrahydro- c142687  
485 C5H10O 2-Pentanone mpk  
486 C5H10O Cyclopentanol c96413  
487 C5H10O Oxetane, 3,3-dimethyl- c6921353  
488 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
489 C5H10S 3-Ethylthio-1-propene c5296628  
490 C5H10S Cyclopentanethiol c1679078  
491 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
492 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
493 C4H10O2 1,1-Dimethoxyethane c534156  
494 C4H10O2 1,3-Butanediol budiol13  
495 C4H10O2 1,4-Butanediol budiol14  
496 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
497 C4H10OS Diethyl sulfoxide c70291  
498 C4H10S2 1,4-Butanedithiol budisl14  
499 C4H11NO Diethylhydroxylamine c3710847  
500 C5H12O 1-Butanol, 2-methyl- c137326  
501 C5H12O 1-Butanol, 3-methyl- c123513  
502 C5H12O 1-Pentanol pentanol1  
503 C5H12O 2-Butanol, 3-methyl- c598754  
504 C5H12O 2-Pentanol peol2  
505 C5H12O Butane, 1-methoxy- meobu  
506 C5H12O Propane, 1-ethoxy- proet  
507 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
508 C5H12S 1-Butanethiol, 2-methyl- c1878188  
509 C5H12S 1-Butanethiol, 3-methyl- c541311  
510 C5H12S 1-Pentanethiol c110667  
511 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
512 C5H12S 2-Butanethiol, 2-methyl- c1679090  
513 C5H12S 2-Butanethiol, 3-methyl- c2084186  
514 C5H12S Butane, 1-(methylthio)- c628295  
515 C5H12S Ethyl propyl sulfide c4110503  
516 C5H12S Propane, 2-(ethylthio)- c5145993  
517 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
518 CF3CN Acetonitrile, trifluoro- cf3cn  
519 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
520 B2F4 Diboron tetrafluoride b2f4  
521 C2F4 Tetrafluoroethylene c2f4  
522 C2F4+ Tetrafluoroethylene cation c2f4+  
523 C2FCl3 fluorotrichloroethene c2fcl3  
524 C2Cl4 Tetrachloroethylene c2cl4  
525 PF5 Phosphorus pentafluoride pf5  
526 PCl5 Phosphorus pentachloride pcl5  
527 SbCl5 Antimony pentachloride sbcl5  
528 IF5 pentafluoroiodine if5  
529 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
530 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
531 C4H8Cl2 1,4-Dichlorobutane c110565  
532 C4H8Cl2 Butane, 1,2-dichloro- c616217  
533 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
534 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
535 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
536 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
537 C5H11Cl Pentane, 1-chloro- pencl1  
538 C7H8 cycloheptatriene cht  
539 C7H8 Quadricyclane qucy  
540 C7H12 Norbornane nor  
541 C7H16 2-methylhexane 2mhex  
542 C7H16 3-methylhexane hex3m  
543 C6H7N 2-Methylpyridine mp  
544 C6H5NH2 aniline aniline  
545 C6H13N 2-Methylpiperidine pip2m  
546 N2O5 Dinitrogen pentoxide n2o5  
547 C4H2O3 Maleic Anhydride malan  
548 C5H5NO 2(1H)-Pyridinone c72762006  
549 C5H5NO 2(3H)-Pyridinone c9000048  
550 C5H5NO 2(5H)-Pyridinone c9000037  
551 C5H5NO 2-Pyridinol c109104  
552 C5H5NO 3(2H)-Pyridinone c9000004  
553 C5H5NO 3(4H)-Pyridinone c9000026  
554 C5H5NO 3(6H)-Pyridinone c9000015  
555 C5H5NO 3-Pyridinol c109002  
556 C5H5NO 4(1H)-Pryidinone c9000060  
557 C5H5NO 4(3H)-Pryidinone c9000059  
558 C5H5NO 4-Pyridinol c626642  
559 C6H5OH phenol phenol  
560 C6H6O 2,4-Cyclohexadienone c24599573  
561 C6H5SH Benzenethiol phsh  
562 C4H8O2S Sulfolane sulfolane  
563 CH(C2H3)3 trivinyl methane tvm  
564 C6H10O cyclohexanone chexo  
565 C6H12O hexanal c6h12o  
566 CF3COCl trifluoroacetyl chloride cf3cocl  
567 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
568 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
569 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
570 CCl3CHCl2 pentachloroethane ccl3chcl2  
571 C6H5F Fluorobenzene bzf  
572 C6H5Cl chlorobenzene bzcl  
573 C6H5Br bromobenzene bzbr  
574 C6H5CCH phenylacetylene phac  
575 C6H5CHCH2 Styrene styrene  
576 C8H8 cyclooctatetraene cot  
577 C6H5CH2CH3 Ethylbenzene etbz  
578 CH3C6H4CH3 meta-xylene mxylene  
579 CH3C6H4CH3 paraxylene pxylene  
580 C8H16 cyclooctane cyclooct  
581 C8H18 Octane c8h18  
582 C6H12N2 Triethylenediamine ted  
583 C4O4-- squarate dianion c4o4--  
584 S4N4 Tetrasulfur tetranitride s4n4  
585 S8 Octasulfur s8  
586 C4H4N2O2 Uracil uracil  
587 C6H12O2 Methyl pivalate c598981  
588 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
589 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
590 C2F6 hexafluoroethane c2f6  
591 IF7 Iodine heptafluoride if7  
592 C6H4F2 metadifluorobenzene mdfb  
593 C9H12 n-propyl benzene prbz  
594 C(CN)4 tetracyanomethane c5n4  
595 C8H7N Indole indole  
596 C6H5NO2 Nitrobenzene c6h5no2  
597 C6H5COOH benzoic acid benzo  
598 C10H16 adamantane adamantane  
599 Fe(CO)5 Iron pentacarbonyl ipc  
600 Fe(C5H5)2 ferrocene fecp2  
601 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
602 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
603 C12H8 Acenaphthylene acenaph  
604 C12H10 biphenyl biphenyl  
605 C6F6 hexafluorobenzene c6f6  
606 C13H10 Fluorene fluorene  
607 C14H10 Anthracene anth  
608 C14H10 Phenanthrene phenanthrene  
609 C14H14 Bibenzyl bibenzyl  
610 C12H10N2 azobenzene azobenzene  
611 C18H12 Tetracene tetracene  
612 C24H12 Coronene coronene