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List of which calculations are completed at MP2=FULL /cc-pVTZ

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 H3+ hydrogen trimer cation 1A1'D3h
8 He Helium atom 1SKh
9 He Helium atom   
10 He- Helium atom anion 2SKh
11 He+ Helium atom cation 2SKh
12 HeH+ Helium hydride cation 1ΣC∞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 anion 1SKh
19 Na+ Sodium atom cation 1SKh
20 LiH Lithium Hydride 1ΣC∞v
21 LiH- lithium hydride anion 2ΣC∞v
22 LiH+ lithium hydride cation 2ΣC∞v
23 NaH sodium hydride 1ΣC∞v
24 NaH- sodium hydride anion 2ΣC∞v
25 NaH+ sodium hydride cation 2ΣC∞v
26 Be Beryllium atom 1SKh
27 Be- Beryllium atom anion 2PKh
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 anion 3PKh
51 B+ Boron atom cation 1SKh
52 Al Aluminum atom 2PKh
53 Al- Aluminum atom anion 3PKh
54 Al+ Aluminum atom cation 1SKh
55 Sc Scandium atom 2DKh
56 Sc+ Scandium cation 3DKh
57 Ga Gallium atom 2P 
58 Ga- Gallium atom anion 3POh
59 Ga+ Gallium atom cation 1S 
60 BH Boron monohydride 1ΣC∞v
61 BH Boron monohydride 3ΠC∞v
62 BH- boron monohydride anion 2ΠC∞v
63 BH- boron monohydride anion 4ΣC∞v
64 BH+ boron monohydride cation 2ΣC∞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 anion 3B1C2v
72 BH2- boron dihydride anion 1A1C2v
73 BH2+ Boron dihydride cation 1ΣgD∞h
74 AlH2- aluminum dihydride anion 1A1C2v
75 AlH2+ aluminum dihydride cation 1ΣgD∞h
76 BH3 boron trihydride 1A1'D3h
77 BH3- boron trihydride anion 2A2"D3h
78 BH3+ boron trihydride cation 2E'D3h
79 BH3+ boron trihydride cation 2B2C2v
80 BH3+ boron trihydride cation  C2v
81 AlH3 aluminum trihydride 1A1'D3h
82 AlH3- aluminum trihydride anion 2A2"D3h
83 AlH3- aluminum trihydride anion  C3v
84 AlH3+ aluminum trihydride cation 2ED3h
85 AlH3+ aluminum trihydride cation 2A1C2v
86 ScH3 Scandium trihydride 1A1'D3h
87 ScH3 Scandium trihydride 1A1C3v
88 GaH3 Gallium trihydride 1A1'D3h
89 BH4 borohydride 2B2C2v
90 BH4- borohydride anion 1A1Td
91 AlH4- Aluminum tetrahydride anion 1A1Td
92 C Carbon atom 3P0Kh
93 C Carbon atom 3P1Kh
94 C- Carbon atom anion 4SKh
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 3B1C2v
120 SiH2- silicon dihydride anion 2B1C2v
121 SiH2+ silicon dihydride cation 2A1C2v
122 GeH2 germylene 1A1C2v
123 GeH2- germylene anion 2B1C2v
124 CH3 Methyl radical 2A1D3h
125 CH3- methyl anion 1A1C3v
126 CH3+ methyl cation 1A1'D3h
127 SiH3 Silyl radical 2A1C3v
128 SiH3- Silyl anion 1A1C3v
129 SiH3+ Silyl cation 1A1'D3h
130 GeH3 Germyl radical 2A1C3v
131 GeH3+ germyl cation 1A1'D3h
132 CD4 methane-d4 1A1Td
133 CH2D2 methane-d2 1A1C2v
134 CH3D methane-d 1A1C3v
135 CH4 Methane 1A1Td
136 CH4- Methane anion 2A1Td
137 CH4- Methane anion 2A1C3v
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 NH2 Amino radical 2B1C2v
169 NH2- amino anion 1A1C2v
170 NH2+ Amino cation 3B1C2v
171 NH2+ Amino cation 1A1C2v
172 PH2- Phosphino anion 1A1C2v
173 PH2+ Phosphino cation 1A1C2v
174 AsH2 Arsenic dihydride 2A1C2v
175 AsH2+ Arsenic dihydride cation 1A1C2v
176 NH3 Ammonia 1A1C3v
177 NH3- Ammonia anion 2A1C3v
178 NH3+ ammonia cation 2A2"D3h
179 PH3 Phosphine 1A1C3v
180 PH3+ Phosphine cation 2A1C3v
181 AsH3 Arsine 1A1C3v
182 AsH3+ Arsine cation 2A1C3v
183 AsH4+ Arsonium   
184 NH4 Ammonium radical   
185 NH4+ ammonium cation 1A1Td
186 PH4 Phosphoranyl radical   
187 PH4+ phosphonium cation   
188 O Oxygen atom 3SKh
189 O- Oxygen atom anion 2PKh
190 O+ Oxygen atom cation 4SKh
191 S Sulfur atom 3PKh
192 S Sulfur atom   
193 S- Sulfur atom anion 2PKh
194 S+ Sulfur atom cation 4SKh
195 Se Selenium atom 3PKh
196 Se- Selenium atom anion 2PKh
197 Se+ Selenium atom cation 4SKh
198 OH Hydroxyl radical 2ΠC∞v
199 OH- hydroxide anion 1ΣC∞v
200 OH+ hydoxyl cation 3ΣC∞v
201 OH+ hydoxyl cation 1ΣC∞v
202 DS Mercapto-d 2ΠC∞v
203 HS Mercapto radical 2ΠC∞v
204 HS- mercapto anion 1ΣC∞v
205 HS+ sulfur monohydride cation 3ΣC∞v
206 CrH+ Chromium hydride cation 5ΣC∞v
207 HSe Selenium monohydride 2ΠC∞v
208 HSe- selenium monohydride anion 1ΣC∞v
209 HSe+ selenium monohydride cation 3ΣC∞v
210 D2O Deuterium oxide 1A1C2v
211 H2O Water 1A1C2v
212 H2O- water anion 2A1C2v
213 H2O- water anion 2A'Cs
214 H2O+ water cation 2B1C2v
215 HDO Water-d1 1A1C2v
216 H2S Hydrogen sulfide 1A1C2v
217 H2S- Hydrogen sulfide anion 2A'Cs
218 H2S+ Hydrogen sulfide cation 2B1C2v
219 H2Se Hydrogen selenide 1A1C2v
220 H2Se+ Hydrogen selenide cation 2B1C2v
221 H3O+ hydronium cation 1A1C3v
222 H3S+ Sulfonium cation 1A1C3v
223 H3Se+ Hydrogen Selenide, protonated 1A1C3v
224 F Fluorine atom 2PKh
225 F- Fluorine atom anion 1SKh
226 F+ Fluorine atom cation 3SKh
227 F+ Fluorine atom cation 1DKh
228 Cl Chlorine atom 2PKh
229 Cl- Chlorine atom anion 1SKh
230 Cl+ Chlorine atom cation 3PKh
231 Cl+ Chlorine atom cation 1DKh
232 Br Bromine atom 2PKh
233 Br- Bromine atom anion 1SKh
234 Br+ Bromine atom cation 3PKh
235 DF Hydrofluoric acid-d 1ΣC∞v
236 HF Hydrogen fluoride 1ΣC∞v
237 HF- hydrogen fluoride anion 2ΣC∞v
238 HF+ hydrogen fluoride cation 2ΠC∞v
239 HCl Hydrogen chloride 1ΣC∞v
240 HCl- hydrogen chloride anion 2ΣC∞v
241 HCl+ hydrogen chloride cation 2ΠC∞v
242 HBr hydrogen bromide 1ΣC∞v
243 HBr- hydrogen bromide anion 2ΣC∞v
244 HBr+ hydrogen bromide cation 2ΠC∞v
245 H2F+ dihydrogen fluoride cation 1A1C2v
246 H2Cl+ dihydrogen monochloride cation 1A1C2v
247 H2Br+ protonated hydrogen bromide 2A1C2v
248 Ne Neon atom 1SKh
249 Ne Neon atom   
250 Ne- Neon atom anion 2SKh
251 Ne+ Neon atom cation 2PKh
252 Ar Argon atom 1SKh
253 Ar- Argon atom anion 2SKh
254 Ar+ Argon atom cation 2PKh
255 Kr Krypton atom 1SKh
256 Kr+ Krypton cation 2PKh
257 HeLi+ Helium Lithium cation   
258 NeH neon hydrogen 2ΣC∞v
259 NeH+ neon hydrogen cation 1ΣC∞v
260 ArH+ Argon hydride cation 1ΣC∞v
261 KrH+ Protonated Krypton 1ΣC∞v
262 H2Ar H2 Ar dimer 1ΣC∞v
263 Li2 Lithium diatomic 1ΣgD∞v
264 Li2- lithium diatomic anion 2ΣuD∞h
265 Li2+ lithium diatomic cation 2ΣgD∞h
266 NaLi lithium sodium 1ΣC∞v
267 NaLi- lithium sodium anion 2ΣC∞v
268 NaLi+ lithium sodium cation 2ΣC∞v
269 Na2 Sodium diatomic 1ΣgD∞h
270 Na2- sodium diatomic anion 2ΣuD∞h
271 Na2+ sodium diatomic cation 2ΣgD∞h
272 LiBe Lithium Beryllium 2ΣC∞v
273 LiMg Lithium magnesium 2ΣC∞v
274 NaBe Sodium Beryllium 2ΣC∞v
275 NaMg Sodium Magnesium 2ΣC∞v
276 Be2 Beryllium diatomic 1ΣgD∞h
277 Be2 Beryllium diatomic 3ΠgD∞h
278 Be2- Beryllium diatomic anion 2ΠuD∞h
279 Be2+ Beryllium diatomic cation 2ΣuD∞h
280 BeMg Beryllium Magnesium 1ΣC∞v
281 Mg2 Magnesium diatomic 1ΣgD∞h
282 Mg2- magnesium diatomic anion 2ΠUD∞h
283 Mg2+ magnesium diatomic cation 2ΣuD∞h
284 Ca2 Calcium diatomic 1ΣGD∞h
285 LiB Lithium boride 3ΠC∞v
286 LiAl Lithium Aluminum   
287 NaAl Sodium aluminum 1ΣC∞v
288 BeB Beryllium monoboride 2ΠC∞v
289 B2 Boron diatomic 3ΣgD∞h
290 B2 Boron diatomic 1ΣgD∞h
291 B2 Boron diatomic 5ΣuD∞h
292 B2- Boron diatomic anion 4ΣgD∞h
293 B2+ Boron diatomic cation 2ΠD∞h
294 BAl Boron Aluminum 3ΣC∞v
295 Al2 Aluminum diatomic 3ΣgD∞h
296 Al2 Aluminum diatomic 1ΣgD∞h
297 Al2- aluminum diatomic anion 4ΣgD∞h
298 Al2+ aluminum diatomic cation 2ΣgD∞h
299 BGa Boron Gallium 3ΣC∞v
300 AlGa Aluminum Gallium 3ΣC∞v
301 AlGa Aluminum Gallium 1ΣC∞v
302 Ga2 Gallium diatomic 3Piu 
303 HBBH Diborane(2) 3ΣGD∞h
304 LiBH4 Lithium borohydride 1A1C3v
305 B2H4 Diborane(4) D2d 1A1D2d
306 HBHHBH Diborane(4) C2V 1A1C2v
307 B2H6 Diborane 1AgD2h
308 B2H6+ Diborane cation   
309 Al2H6 dialane 1AGD2h
310 Ga2H6 digallane 1AGD2h
311 LiC Lithium Carbide 4ΣC∞v
312 BeC Beryllium Carbide 3Σ-C∞v
313 BeC Beryllium Carbide   
314 CaC Calcium monocarbide   
315 BC boron monocarbide 4Σ-C∞v
316 BC boron monocarbide 2ΠC∞v
317 BC- boron monocarbide anion 3ΠuC∞v
318 BC- boron monocarbide anion 1Σg+C∞v
319 BC+ boron monocarbide cation 3ΣC∞v
320 BC+ boron monocarbide cation 1ΣC∞v
321 AlC Aluminum carbide 4ΣC∞v
322 BSi Boron silicide 4ΣC∞v
323 BSi Boron silicide 2ΣC∞v
324 C2 Carbon diatomic 1Σg+D∞h
325 C2 Carbon diatomic 3ΠuD∞h
326 C2- carbon diatomic anion 2ΣgD∞h
327 C2+ carbon diatomic cation 4ΣgD∞h
328 C2+ carbon diatomic cation 2ΠD∞h
329 SiC silicon monocarbide 3ΣC∞v
330 SiC silicon monocarbide 1ΣC∞v
331 SiC- silicon monocarbide anion 2ΣgC∞v
332 SiC+ silicon monocarbide cation 2ΠC∞v
333 Si2 Silicon diatomic 3ΣgD∞h
334 Si2 Silicon diatomic 1ΣgD∞h
335 Si2- silcon diatomic anion 2ΣgD∞h
336 Si2+ silcon diatomic cation 2ΠD∞h
337 GeC Germanium monocarbide 1ΣC∞v
338 SiGe Silicon Germanium   
339 Ge2 Germanium diatomic 3ΣgD∞h
340 C2H Ethynyl radical 2ΣC∞v
341 C2H- Ethynyl anion 1ΣC∞v
342 C2H+ Ethynyl cation 3ΠC∞v
343 C2H+ Ethynyl cation 1ΣC∞v
344 C2H2 Acetylene 1ΣgD∞h
345 C2H2+ acetylene cation 2ΠuD∞h
346 C2H2+ acetylene cation   
347 CCH2 vinylidene 1A1C2v
348 CCH2 vinylidene 3B2C2v
349 H2CC- vinylidene anion   
350 HCCH- acetylene anion   
351 HCCH- acetylene anion   
352 Si2H2 disilyne   
353 Si2H2 disilyne   
354 Si2H2 disilyne   
355 Si2H2 disilyne   
356 CH3Li methyl lithium 1A1C3v
357 CH2BH methyleneborane 1A1C2v
358 C2H3 vinyl 2A'Cs
359 C2H3- vinyl anion 1A'Cs
360 C2H3+ vinyl cation 1A1C2V bridging H
361 C2H3+ vinyl cation 1A1C2V HCCH2
362 C2H4 Ethylene 1AgD2h
363 C2H4- Ethylene anion 2B2gD2h
364 C2H4- Ethylene anion 2AgC2h
365 C2H4+ Ethylene cation 2B3uD2h
366 C2H4+ Ethylene cation 2B3D2
367 CH3CH methylmethylene 3A"Cs
368 CH2SiH2 silaethylene 1A1C2v
369 Si2H4 Disilene   
370 Si2H4 Disilene   
371 Si2H4 Disilene   
372 CH3BH2 methylborane 1A'Cs
373 C2H5 Ethyl radical 2A'Cs
374 C2H5- Ethyl anion 1A'Cs
375 C2H5+ Ethyl cation 1A1C2v
376 C2H6 Ethane 1A1gD3d
377 C2H6 Ethane 1A1'D3h
378 C2H6+ ethane cation 2BgC2h
379 C2H6+ ethane cation 2AgCi
380 CH3SiH3 methyl silane 1A1C3
381 Si2H6 disilane 1EuD3d
382 GeH3CH3 methyl germane 1A1C3v
383 C2H7+ Ethane, protonated 1AC2
384 LiN Lithium Nitride 3ΣC∞v
385 LiN Lithium Nitride 1ΣC∞v
386 LiN+ Lithium Nitride cation 4ΣC∞v
387 LiP Lithium monophosphide   
388 LiP Lithium monophosphide   
389 BeN Beryllium mononitride 4ΣC∞v
390 BeN Beryllium mononitride 2ΠC∞v
391 BeN- Beryllium mononitride anion 1ΣC∞v
392 BeN+ Beryllium mononitride cation 3ΣC∞v
393 BeN+ Beryllium mononitride cation 1ΣC∞v
394 MgN Magnesium Nitride   
395 MgN Magnesium Nitride   
396 BN- boron nitride anion 2ΣC∞v
397 AlN- aluminum mononitride anion 2ΣC∞v
398 AlN+ aluminum mononitride cation 2ΠC∞v
399 BP Boron monophosphide 3ΠC∞v
400 BP Boron monophosphide 1ΣC∞v
401 AlP Aluminum monophosphide 3ΣC∞v
402 AlP Aluminum monophosphide 3ΠC∞v
403 AlP Aluminum monophosphide 1ΣC∞v
404 GaN Gallium mononitride 3ΠC∞v
405 GaN Gallium mononitride 1ΣC∞v
406 GaP Gallium monophosphide 3ΣC∞v
407 GaP Gallium monophosphide 1ΣC∞v
408 GaAs Gallium arsenide 3Π 
409 GaAs Gallium arsenide 1Σ 
410 BN boron nitride 3ΠC∞v
411 BN boron nitride 1ΣC∞v
412 BN+ boron nitride cation 2ΠC∞v
413 AlN Aluminum nitride 3ΠiC∞v
414 AlN Aluminum nitride 1ΣC∞v
415 CN Cyano radical 2ΣC∞v
416 CN- cyanide anion 1ΣC∞v
417 CN+ Cyano cation 1ΣC∞v
418 CP- carbon monophosphide anion 1ΣC∞v
419 CP+ carbon monophosphide cation 3ΣC∞v
420 CP+ carbon monophosphide cation 1ΣC∞v
421 SiN- silicon mononitride anion 1ΣC∞v
422 SiN+ silicon mononitride cation 3ΠC∞v
423 SiP Silicon monophosphide 2ΠC∞v
424 SiP- Silicon monophosphide anion 1ΣC∞v
425 SiP+ Silicon monophosphide cation 3ΣC∞v
426 SiP+ Silicon monophosphide cation 1ΣC∞v
427 N2 Nitrogen diatomic 1ΣgD∞h
428 N2 Nitrogen diatomic   
429 N2- nitrogen diatomic anion 2ΠgD∞h
430 N2+ diatomic nitrogen cation 2ΣgD∞h
431 PN Phosphorus mononitride 1ΣC∞v
432 PN- phosphorus nitride anion 2ΠC∞v
433 PN+ phosphorus nitride cation 2ΠC∞v
434 P2 Phosphorus diatomic 1ΣgD∞h
435 P2- phosphorus diatomic anion 2ΠgD∞h
436 P2+ phosphorus diatomic cation 2ΠUD∞h
437 AsN Arsenic mononitride 1ΣC∞v
438 AsP Arsenic monophosphide 1ΣC∞v
439 As2 Arsenic diatomic 1ΣgD∞h
440 HNB hydrogen nitrogen boron 2ΣC∞v
441 HNC hydrogen isocyanide 1ΣC∞v
442 HCN Hydrogen cyanide 1ΣC∞v
443 HCN- Hydrogen cyanide anion 2A'Cs
444 HCN+ hydrogen cyanide cation 2ΠC∞v
445 HNC+ hydrogen isocyanide cation   
446 HCP Phosphaethyne 1ΣC∞v
447 HCP+ Phosphaethyne cation   
448 NNH Dinitrogen monohydride 2A'Cs
449 NNH+ Dinitrogen monohydride cation 1ΣC∞v
450 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
451 LiNH2 lithium amide   
452 HBNH Boranimine 1ΣC∞v
453 CNH2 Aminomethylidyne radical 2B2C2v
454 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
455 H2CN Dihydrogen cyanide radical 2B2C2v
456 H2CN+ hydrocyanonium cation 1A1C2v
457 HCNH methyleneazane 2A'CS cis
458 HCNH methyleneazane 2A'CS trans
459 HCNH+ N-protonated HCN 1ΣC∞v
460 H2NN Isodiazene   
461 N2H2 (E)-diazene 1AgC2h
462 N2H2 (Z)-Diazene 1A1C2v
463 N2H2+ trans-diazene cation 2AGC2h
464 CH2NH Methanimine 1A'Cs
465 CH2NH+ Methanimine cation   
466 CHNH2 aminomethylene   
467 CHNH2+ Aminocarbene cation   
468 CH2PH Phosphaethene 1A'Cs
469 BH2NH2 Boranamine   
470 CH2NH2+ methyleneamine cation 1A1C2v
471 N2H4 Hydrazine 1AC2
472 N2H4+ hydrazine cation 2AGC2h
473 CH3NH2 methyl amine 1A'Cs
474 CH3NH2+ methyl amine cation 2A'Cs
475 CH3PH2 Methyl phosphine 1A'Cs
476 SiH3NH2 Silane, amino   
477 N2H5+ protonated hydrazine 1A'Cs
478 BH3PH3 borane phosphine   
479 BH3NH3 borane ammonia 1A1C3v
480 CH3NH3 methyl ammonium radical 2A1C3v
481 CH3NH3+ protonated methylamine 1A1C3v
482 CH3PH3+ methyl phosphine, protonated 1A1C3v
483 NH3NH3 Ammonia Dimer 1AgC2h
484 NH3NH3 Ammonia Dimer 1A'Cs
485 N2H7+ ammonia ammonium dimer   
486 LiO lithium oxide 2ΣC∞v
487 LiO- lithium oxide anion 1ΣC∞v
488 LiO- lithium oxide anion 3ΣC∞v
489 LiO+ lithium oxide cation 3ΣC∞v
490 LiO+ lithium oxide cation 1ΣC∞v
491 LiS Lithium monosulfide 2ΠC∞v
492 LiS+ Lithium sulfide cation 3ΣC∞v
493 NaO sodium monoxide 2ΣC∞v
494 NaO- sodium oxide anion 1ΣC∞v
495 NaO+ sodium oxide cation 3ΣC∞v
496 NaS Sodium sulfide 2ΠC∞v
497 CuO Copper Monoxide 2ΠC∞v
498 LiSe Lithium monoselenide   
499 BeO beryllium oxide 1ΣC∞v
500 BeO- Beryllium monoxide anion 2ΣC∞v
501 BeO+ Beryllium monoxide cation 2ΠC∞v
502 MgO magnesium oxide 1Σ+C∞v
503 MgO- magnesium oxide anion 2ΣC∞v
504 MgO+ magnesium oxide cation 2ΠC∞v
505 CaO Calcium monoxide 1ΣC∞v
506 MgS- magnesium sulfide anion 2ΣC∞v
507 MgS+ magnesium sulfide cation 2ΠC∞v
508 CaS Calcium sulfide 1ΣC∞v
509 ZnO zinc monoxide 1ΣC∞v
510 ZnS Zinc sulfide 1Σ+C∞v
511 BeS- Beryllium monosulfide anion 2ΣC∞v
512 BeS+ Beryllium monosulfide cation 2ΠC∞v
513 BO boron monoxide 2ΣC∞v
514 BO- boron monoxide anion 1ΣC∞v
515 AlO- Aluminum monoxide anion 1ΣC∞v
516 AlO+ aluminum monoxide cation 1ΣC∞v
517 BS- boron monosulfide anion 1ΣC∞v
518 BS+ boron monosulfide cation 1ΣC∞v
519 AlS- aluminum monosulfide anion 1ΣC∞v
520 AlS+ aluminum monosulfide cation 1ΣC∞v
521 ScO Scandium monoxide 2ΣC∞v
522 GaO Gallium monoxide 2ΣC∞v
523 GaS Gallium monosulfide   
524 BO+ boron monoxide cation 1ΣC∞v
525 CO Carbon monoxide 1ΣC∞v
526 CO Carbon monoxide 3ΠC∞v
527 CO- carbon monoxide anion 2ΠC∞v
528 CO+ carbon monoxide cation 2ΣC∞v
529 CS carbon monosulfide 1ΣC∞v
530 CS- carbon monosulfide anion 2ΠC∞v
531 CS+ carbon monosulfide cation 2ΣC∞v
532 SiO Silicon monoxide 1ΣC∞v
533 SiO- silicon monoxide anion 2ΠC∞v
534 SiO+ silicon monoxide cation 2ΣC∞v
535 SiS silicon monosulfide 1ΣC∞v
536 SiS- silicon monosulfide anion 2ΠC∞v
537 SiS+ silicon monosulfide cation 2ΣC∞v
538 TiO Titanium monoxide 3ΔC∞v
539 CSe Carbon monoselenide 1ΣC∞v
540 GeO Germanium monoxide 1ΣC∞v
541 GeO+ Germanium monoxide cation 2ΣC∞v
542 GeS Germanium monosulfide 1ΣC∞v
543 SiSe Silicon Monoselenide   
544 SiSe+ Silicon Monoselenide cation   
545 GeSe Germanium monoselenide   
546 NO Nitric oxide 2ΠC∞v
547 NO- nitric oxide anion 3ΣC∞v
548 NO- nitric oxide anion 1ΔC∞v
549 NO+ nitric oxide cation 1ΣC∞v
550 NS Mononitrogen monosulfide 2ΠC∞v
551 NS- nitrogen sulfide anion 3ΣC∞v
552 NS- nitrogen sulfide anion 1ΣC∞v
553 NS+ nitrogen sulfide cation 1ΣC∞v
554 PO Phosphorus monoxide 2ΠC∞v
555 PO- phosphorus monoxide anion 3ΣC∞v
556 PO+ phosphorus monoxide cation 1ΣC∞v
557 PS phosphorus sulfide 2ΣC∞v
558 PS- phosphorus monosulfide anion 3ΣC∞v
559 PS- phosphorus monosulfide anion 1ΣC∞v
560 PS+ phosphorus monosulfide cation 1ΣC∞v
561 VO Vanadium monoxide 4Σ- 
562 AsO Arsenic monoxide 2ΠC∞v
563 NSe Nitrogen monoselenide 2ΠC∞v
564 AsS Arsenic monosulfide 2ΠC∞v
565 PSe Phosphorus monoselenide 2ΠC∞v
566 AsSe Arsenic monoselenide 2ΠC∞v
567 O2 Oxygen diatomic 3ΣgD∞h
568 O2 Oxygen diatomic 1ΔgD∞h
569 O2- oxygen diatomic anion 2ΠD∞h
570 O2-- dioxygen dianion   
571 O2+ diatomic oxygen cation 2ΠgD∞h
572 SO Sulfur monoxide 3ΣC∞v
573 SO Sulfur monoxide 1ΣC∞v
574 SO- sulfur monoxide anion 2ΠC∞v
575 SO+ sulfur monoxide cation 2ΠC∞v
576 S2 Sulfur diatomic 3ΣgD∞h
577 S2 Sulfur diatomic 1ΣD∞h
578 S2- sulfur diatomic anion 2ΠD∞h
579 S2+ sulfur diatomic cation 2ΠD∞h
580 SeO Selenium monoxide 3ΣC∞v
581 SeO- selenium monoxide anion 2ΠC∞v
582 SeO+ selenium monoxide cation 2ΠC∞v
583 SeS Selenium monosulfide 3ΣC∞v
584 SeS- selenium monosulfide anion 2ΠC∞v
585 SeS+ selenium monosulfide cation 2ΠC∞v
586 Se2 Selenium diatomic 3ΣgD∞h
587 LiOH lithium hydroxide 1ΣC∞v
588 BeOH beryllium monohydroxide 2A'Cs
589 BeOH beryllium monohydroxide 2ΣC∞v
590 HBO Boron hydride oxide 1ΣC∞v
591 HBS hydrogen boron sulfide 1ΣC∞v
592 COH Hydroxymethylidyne   
593 COH+ Carbon Monoxide, protonated 1ΣC∞v
594 HCO Formyl radical 2A'Cs
595 HCO- formyl anion 1A'Cs
596 HCO+ Formyl cation 1ΣC∞v
597 HCS Thioformyl radical 2A'Cs
598 HCS- Thioformyl anion 1A'Cs
599 HCS+ Thioformyl cation 1ΣC∞v
600 HNO Nitrosyl hydride 1A'Cs
601 HNO- Nitrosyl hydride anion 2A"Cs
602 HNO+ Nitrosyl hydride cation 2A'Cs
603 NOH Hydroxyimidogen 3A"Cs
604 NOH+ O-protonated nitric oxide 2A'Cs
605 HNS Sulfur imide 1A'Cs
606 HNS- Sulfur imide anion 2ACs
607 HO2 Hydroperoxy radical 2A"Cs
608 HO2- Hydroperoxy anion 1A'Cs
609 HO2+ Hydroperoxy cation 3A"Cs
610 HO2+ Hydroperoxy cation 1A'Cs
611 HSO+ Sulfur Monoxide, S-protonated   
612 SOH Sulfur Hydroxide   
613 SOH+ Sulfur Monoxide, protonated   
614 HS2 Thiosulfeno radical 2A"Cs
615 H2CO Formaldehyde 1A1C2v
616 H2CO- formaldehyde anion 2A'Cs
617 H2CO- formaldehyde anion   
618 H2CO+ formaldehyde cation 2B2C2v
619 HOCH hydroxycarbene 1A'CS trans
620 HOCH hydroxycarbene 1A'CS cis
621 H2CS Thioformaldehyde 1A1C2v
622 H2CS- thioformaldehyde anion   
623 H2CS- thioformaldehyde anion   
624 H2CS+ thioformaldehyde cation 2B2C2v
625 H2CSe Selenoformaldehyde   
626 H2NO nitroxide 2B1C2v
627 H2NO nitroxide 2A'Cs
628 H2O2 Hydrogen peroxide 1AC2
629 H2O2 Hydrogen peroxide 1AgC2h
630 H2O2+ Hydrogen peroxide cation 2BgC2h
631 H2O2+ Hydrogen peroxide cation 2A1C2v
632 H2OO water oxide   
633 HOSH hydrogen thioperoxide   
634 H2S2 Disulfane 1AC2
635 H2S2+ hydrogen disulfide cation 2BgC2h
636 H2Se2 hydrogen diselenide   
637 CH2OH Hydroxymethyl radical 2AC1
638 CH2OH+ hydroxymethyl cation 1A'Cs
639 CH3O- methoxy anion 1A1C3v
640 CH3O+ Methoxy cation 3A1C3v
641 H2CSH+ Thioformaldehyde, protonated 1A'Cs
642 NH2OH hydroxylamine 1A'Cs
643 NH2OH+ Hydroxylamine cation   
644 NH3O Ammonia Oxide 1A1C3v
645 H2POH Phosphinous acid 1A1'CS trans
646 H2POH Phosphinous acid 1A1'CS cis
647 H3PO Phosphine oxide 1A1C3v
648 NH2SH Thiohydroxylamine   
649 NH2SH Thiohydroxylamine   
650 NH3S sulfidoazane   
651 H3O2+ hydrogen peroxide, protonated 1A'Cs
652 CH3OH Methyl alcohol 1A'Cs
653 CH3OH- Methyl alcohol anion 2A'Cs
654 CH3OH- Methyl alcohol anion 2A'CS eclipsed
655 CH3OH+ Methyl alcohol cation 2A"Cs
656 CH3OH+ Methyl alcohol cation 2AC1
657 CH3SH Methanethiol 1A'Cs
658 CH3SH+ Methanethiol cation 2A"Cs
659 SiH3OH silanol   
660 CH3SeH Methane selenol 1A'Cs
661 NH2OH2+ protonated hydroxylamine   
662 NH3OH+ N-protonated hydroxylamine   
663 H2OH2O water dimer 1A'Cs
664 CH3OH2+ Methanol, protonated 1A'Cs
665 CH3SH2+ protonated methylsulfide 1A'Cs
666 H5O2+ Dihydroxonium ion 1AC2
667 LiF lithium fluoride 1ΣC∞v
668 LiCl lithium chloride 1ΣC∞v
669 LiCl- lithium chloride anion 2ΣC∞v
670 LiCl+ lithium chloride cation 2ΠC∞v
671 NaF sodium fluoride 1ΣC∞v
672 NaF- sodium fluoride anion 2ΣC∞v
673 NaF+ sodium fluoride cation 2ΣC∞v
674 NaCl Sodium Chloride 1ΣC∞v
675 NaCl- sodium chloride anion 2ΣC∞v
676 NaCl+ sodium chloride cation 2ΠC∞v
677 CuF Copper monofluoride 1ΣC∞v
678 LiBr Lithium Bromide 1ΣC∞v
679 LiBr- lithium bromide anion 2ΣC∞v
680 LiBr+ lithium bromide cation 2ΠC∞v
681 NaBr Sodium Bromide 1ΣC∞v
682 LiF- lithium fluoride anion 2ΣC∞v
683 LiF+ lithium fluoride cation 2ΠC∞v
684 BeF- Beryllium monofluoride anion 1ΣC∞v
685 BeF+ Beryllium monofluoride cation 1ΣC∞v
686 MgF- magnesium fluoride anion 1ΣC∞v
687 MgF+ magnesium fluoride cation 1ΣC∞v
688 MgCl- magnesium monochloride anion 1ΣC∞v
689 MgCl+ magnesium monochloride cation 1ΣC∞v
690 CaCl calcium monochloride 2ΣC∞v
691 TiCl Titanium Monochloride 4ΣC∞v
692 ZnF Zinc monofluoride 2ΣC∞v
693 CaBr Calcium monobromide   
694 BeCl- beryllium monochloride anion 1ΣC∞v
695 BeCl+ beryllium monochloride cation 1ΣC∞v
696 BF Boron monofluoride 1ΣC∞v
697 BF- Boron monofluoride anion 2ΠC∞v
698 BF+ Boron monofluoride cation 2ΣC∞v
699 AlF Aluminum monofluoride 1Σ+C∞v
700 AlF- Aluminum monofluoride anion 2ΠC∞v
701 AlF+ Aluminum monofluoride cation 2ΣC∞v
702 BCl- boron monochloride anion 2ΠC∞v
703 BCl+ boron monochloride cation 2ΣC∞v
704 AlCl Aluminum monochloride 1ΣC∞v
705 AlCl- aluminum monochloride anion 2ΠC∞v
706 AlCl+ aluminum monochloride cation 2ΣC∞v
707 ScF Scandium monofluoride 1ΣC∞v
708 BBr Boron monobromide 1ΣC∞v
709 GaF Gallium monofluoride 1ΣC∞v
710 GaF+ Gallium monofluoride cation 2ΣC∞v
711 AlBr Aluminum monobromide   
712 GaCl Gallium monochloride 1ΣGC∞v
713 GaCl+ Gallium monochloride cation 2ΣC∞v
714 GaBr Gallium monobromide   
715 CF Fluoromethylidyne 2ΠC∞v
716 CF- carbon monofluoride anion 3ΣC∞v
717 CF- carbon monofluoride anion 1ΣC∞v
718 CF+ carbon monofluoride cation 1ΣC∞v
719 CCl- carbon monochloride anion 3ΣC∞v
720 CCl+ carbon monochloride cation 1ΣC∞v
721 SiF silicon monofluoride 2ΠC∞v
722 SiF- silicon monofluoride anion 3ΣC∞v
723 SiF+ silicon monofluoride cation 1ΣC∞v
724 SiCl Clorosilylidyne 2ΠC∞v
725 SiCl- silicon monochloride anion 3ΣC∞v
726 SiCl+ silicon monochloride cation 1ΣC∞v
727 CBr Carbon monobromide 2ΠC∞v
728 GeF Germanium monofluoride 2ΠC∞v
729 GeF+ Germanium monofluoride cation 1ΣC∞v
730 GeCl Germanium monochloride 2ΠC∞v
731 GeCl+ Germanium monochloride cation   
732 SiBr Silicon monobromide 2ΠC∞v
733 SiBr+ Silicon monobromide cation   
734 NF nitrogen fluoride 1ΣC∞v
735 NF- nitrogen monofluorine anion 2ΠC∞v
736 NF+ nitrogen monofluoirde cation 2ΠC∞v
737 NCl nitrogen monochloride 3ΣC∞v
738 NCl nitrogen monochloride 1ΣC∞v
739 NCl- nitrogen monochloride anion 2ΠC∞v
740 NCl+ nitrogen monochloride cation 2ΠC∞v
741 PF phosphorus monofluoride 1ΔC∞v
742 PF- phosphorus monofluoride anion 2ΠC∞v
743 PF+ phosphorus monofluoride cation 2ΠC∞v
744 PCl phosphorus chloride 1ΣC∞v
745 PCl- phosphorus monochloride anion 2ΠC∞v
746 PCl+ phosphorus monochloride cation 2ΠC∞v
747 AsF Arsenic monofluoride 3ΣC∞v
748 AsF Arsenic monofluoride 1ΔC∞v
749 NBr nitrogen monobromide 3Σ-C∞v
750 AsCl Arsenic monochloride 3ΣC∞v
751 PBr Phosphorus monobromide   
752 FO Oxygen monofluoride 2ΠC∞v
753 FO- flourine oxide anion 1ΣC∞v
754 FO+ fluorine monoxide cation 3ΣC∞v
755 ClO Monochlorine monoxide 2ΠC∞v
756 ClO- chlorine monoxide anion 1ΣC∞v
757 ClO+ chlorine monoxide cation 3ΣC∞v
758 ClO+ chlorine monoxide cation 1ΣC∞v
759 SF Monosulfur monofluoride 2ΠC∞v
760 SF- sulfur monofluoride anion 1ΣC∞v
761 SF+ sulfur monofluoride cation 3ΣC∞v
762 SF+ sulfur monofluoride cation 1ΣC∞v
763 SCl sulfur monochloride 2ΠC∞v
764 SCl- sulfur monochloride anion 1ΣC∞v
765 SCl+ sulfur monochloride cation 3ΣgC∞v
766 SCl+ sulfur monochloride cation 1ΣC∞v
767 BrO Bromine monoxide 2ΠC∞v
768 BrO- Bromine monoxide anion 1ΣC∞v
769 BrO+ Bromine monoxide cation   
770 SeF Selenium monofluoride 2ΠC∞v
771 SBr Sulfur monobromide radical   
772 SBr+ Sulfur monobromide cation   
773 SeCl Selenium monochloride 2ΠC∞v
774 SeBr Selenium monobromide   
775 BrCl Bromine monochloride 1ΣC∞v
776 F2 Fluorine diatomic 1ΣgD∞h
777 F2- flourine diatomic anion 2ΣuD∞h
778 F2+ flourine diatomic cation 2ΠgD∞h
779 ClF Chlorine monofluoride 1Σ+C∞v
780 ClF+ clorine monofluoride cation 2ΠC∞v
781 Cl2 Chlorine diatomic 1ΣgD∞h
782 Cl2- chlorine diatomic anion 2ΣuD∞h
783 Cl2+ chlorine diatomic cation 2ΠgD∞h
784 BrF Bromine monofluoride 1ΣC∞v
785 BrF- bromine fluoride anion 2ΣC∞v
786 BrCl- bromine chloride anion 2ΣC∞v
787 BrCl+ bromine chloride cation 2ΠC∞v
788 Br2 Bromine diatomic 1ΣgD∞h
789 Br2- bromine diatomic anion 2ΣuD∞h
790 Br2+ bromine diatomic cation 2ΠgD∞h
791 HCF Fluoromethylene 1A'Cs
792 HCF Fluoromethylene 3A"Cs
793 HCCl Chloromethylene 1A'Cs
794 HCCl Chloromethylene 3A"Cs
795 HSiF fluorosilylene   
796 HSiCl Chlorosilylene   
797 HSiBr monobromosilylene   
798 CHBr bromomethylene 1A'Cs
799 CHBr bromomethylene 3A"Cs
800 HOF Hypofluorous acid 1A'Cs
801 HOCl hypochlorous acid 1A'Cs
802 HOCl+ hypochlorous acid cation   
803 HOBr Hypobromous acid 1A'Cs
804 HOBr+ Hypobromous acid cation 2A"Cs
805 F2H+ Fluorine, protonated 1A'Cs
806 FHF- Hydrogen difluoride anion 1ΣgD∞h
807 ClFH+ Chlorine fluoride, F-protonated   
808 FClH+ Chlorine fluoride, Cl-protonated   
809 Cl2H+ Chlorine, protonated 1A'Cs
810 CH2Br bromomethyl radical 2A'Cs
811 CH2Br bromomethyl radical   
812 CH2F fluoromethyl radical 2ACs
813 CH2F+ fluoromethyl cation   
814 CH2Cl+ chloromethyl cation   
815 CH2Cl chloromethyl radical 2A'Cs
816 CH2Cl chloromethyl radical 2B1C2v
817 NH2F monofluoroamine 1A'Cs
818 NH2Cl chloramine 1A'Cs
819 CH3F+ methyl fluoride cation   
820 CD3F methylfluoride-d3 1A1C3v
821 CH3F Methyl fluoride 1A1C3v
822 CD3Cl methyl chloride d3 1A1C3v
823 CH3Cl Methyl chloride 1A1C3v
824 CH3Cl+ Methyl chloride cation   
825 SiH3F monofluorosilane 1A1C3v
826 SiH3Cl chlorosilane 1A1C1
827 CH3Br methyl bromide 1A1C3v
828 GeH3F monofluorogermane   
829 GeH3Cl monochlorogermane   
830 SiH3Br bromosilane 1A1C3v
831 NH3Cl+ protonated monochloroammonia   
832 CH3ClH+ methyl chloride, protonated   
833 NH4Cl Ammonium chloride   
834 LiNe+ Lithium Neon cation   
835 Ne2 Neon diatomic 1ΣgD∞h
836 Ne2+ Neon diatomic cation 2ΣuD∞h
837 Ar2 Argon diatomic 1SgD∞h
838 Ar2+ Argon diatomic cation 2ΣuD∞h
839 Li3 Lithium trimer 2B2C2v
840 Li3+ Lithium trimer cation 1A1'D3h
841 C3 carbon trimer 1ΣgD∞h
842 C3 carbon trimer 1A1C2v
843 C3+ carbon trimer cation 2ΣuD∞h
844 SiC2 Silicon dicarbide   
845 C3H3 cyclopropenyl radical 2A'Cs
846 C3H3- Propargyl anion 1A'Cs
847 C3H3+ cyclopropenyl cation 1A1D3h
848 C3H3+ Propargyl cation 1A1C2v
849 C3H4 cyclopropene 1A1C2v
850 CH2CCH2 allene 1A1D2d
851 CH3CCH propyne 1A'C3v
852 C3H5 Allyl radical 2A2C2v
853 C3H5 Allyl radical 2A"Cs
854 C3H5+ Allyl cation 1A1C2v
855 CH3CHCH 1-propenyl radical 2A'Cs
856 C3H6 Cyclopropane 1A1'D3h
857 CH2CHCH3 Propene 1A'Cs
858 C3H7 n-Propyl radical 2A"C1
859 C3H7+ cyclopropane, protonated   
860 CH3CHCH3 Isopropyl radical 2AC2
861 CH3CHCH3+ Isopropyl cation 1AC2
862 C3H8 Propane 1A1C2v
863 SiH2(CH3)2 dimethylsilane 1A1C2v
864 Si3H8 trisilane   
865 LiCN lithium cyanide 1ΣC*V LiCN
866 LiCN lithium cyanide 1A'Cs
867 LiCN lithium cyanide 1ΣC*V LiNC
868 NaCN Sodium Cyanide 1ΣC∞v
869 NaCN Sodium Cyanide 1ACs
870 NaCN Sodium Cyanide 1ΣC∞v
871 ZnCN Zinc monocyanide 2ΣC∞v
872 ZnNC Zinc isocyanide 2ΣC∞v
873 AlCN Aluminum monocyanide   
874 AlNC Aluminum isocyanide   
875 CN2 3H-Diazirin-3-ylidene 1A1C2v
876 CNN Diazocarbene   
877 NCN Cyanoimidogen 3ΣgD∞h
878 NCN Cyanoimidogen 1ΣgD∞h
879 N3 azide radical 2ΠgD∞h
880 N3- azide anion 1ΣGD∞h
881 N3+ azide cation 3ΣgD∞h
882 N3+ azide cation 3ΣC∞v
883 HCCN cyanomethylene 3A"Cs
884 HCCN cyanomethylene 3ΣC∞v
885 HCCN cyanomethylene   
886 HN3 hydrogen azide 1A'Cs
887 HN3+ Hydrazoic acid cation   
888 HNCNH diiminomethane 1AC2
889 CH2N2 diazirine 1A1C2v
890 CH2NN diazomethane 1A1C2v
891 NH2CN cyanamide 1A'Cs
892 NH2CN cyanamide 1A1C2v
893 HNNNH+ 1,2-Triazadienium   
894 NH2NN+ hydrazoic acid, protonated   
895 CH3CN Acetonitrile 1A1C3v
896 CH3CN- acetonitrile anion 2EC3v
897 CH3CN- acetonitrile anion 2A'Cs
898 CH3CN+ Acetonitrile cation 2A"Cs
899 CH3NC methyl isocyanide 1A1C3v
900 CHNCH2 2H-Azirine   
901 CHNHCH 1H-Azirine   
902 H2CCNH Ethenimine   
903 H2CNCH methyleneaminomethylene   
904 HCCNH2 Ethynamine   
905 HCNCH2+ 2H-Azirine cation   
906 HNCNH2+ diiminomethane, protonated 1A'Cs
907 NCNH3+ Cyanamide, protonated 1A1C3v
908 NH2CNH+ cyanamide, cn protonated   
909 NH3CN+ cyanamide, amine protonated   
910 CH2CHNH vinylazine 2A"CS cis
911 CH2CHNH vinylazine 2A"CS trans
912 CH3CHN methylmethaniminyl radical 2A'Cs
913 NHCHNH2 aminomethanimine 1AC1
914 CH2CHNH2 aminoethene 1AC1
915 CH2NCH3 N-methylmethanimine 1A'Cs
916 CH3CHNH ethanimine 1A'CS NH up
917 CH3CHNH ethanimine 1A'CS NH down
918 C2H5NH+ Protonated Aziridine 1A1C2v
919 C2H6N+ aziridine, protonated 1A1C2v
920 NH2CH2NH2 diaminomethane 1A1C2v
921 CH3CH2NH2 Ethylamine 1A'Cs
922 CH3CH2NH2 Ethylamine   
923 CH3NHCH3 Dimethylamine 1A'Cs
924 CH3PHCH3 dimethylphosphine 1A'Cs
925 (CH3)2NH2+ dimethylammonium cation 1A1C2v
926 CH3CH2NH3+ ethylamine, protonated 1A'Cs
927 Li2O dilithium oxide 1ΣgD∞h
928 Li2O+ dilithium oxide cation 2ΠD∞h
929 Li2S dilithium sulfide 1ΣGD∞h
930 Li2S dilithium sulfide 1A1C2v
931 Na2O disodium monoxide 1ΣgLinear
932 Na2O disodium monoxide 1A1C2v
933 Na2S Sodium sulfide   
934 Na2S Sodium sulfide   
935 LiO2 Lithium dioxide   
936 NaO2 Sodium superoxide   
937 CCO Dicarbon monoxide 3ΣC∞v
938 CCO Dicarbon monoxide 1ΠC∞v
939 CNO- fulminate 1ΣC∞v
940 NCO isocyanato radical 2ΠC∞v
941 NCO- cyanate 1ΣC∞v
942 SCN thiocyanato radical 2ΠC∞v
943 SCN- thiocyanide anion 1ΣC∞v
944 BO2- Boron dioxide anion 1ΣgD∞h
945 BO2+ Boron dioxide cation 3ΣgD∞h
946 N2O Nitrous oxide 1ΣC∞v
947 N2O- Nitrous oxide anion 2A'Cs
948 N2O+ Nitrous oxide cation 2ΠC∞v
949 NNS Nitrogen sulfide 1ΣC∞v
950 PPO Phosphorus oxide phosphide 1ΣC∞v
951 CO2 Carbon dioxide 1ΣgD∞h
952 CO2- Carbon dioxide anion 2A1C2v
953 CO2+ Carbon dioxide cation 2ΠgD∞h
954 CO2+ Carbon dioxide cation 2ΠC∞v
955 OCS Carbonyl sulfide 1ΣC∞v
956 OCS+ Carbonyl sulfide cation 2ΠC∞v
957 CS2 Carbon disulfide 1ΣgD∞h
958 CS2- Carbon disulfide anion 2A1C2v
959 CS2+ Carbon disulfide cation 2ΠD∞h
960 TiO2 Titanium dioxide 1A1C2v
961 SiS2 Silicon disulfide 1ΣGD∞h
962 GeO2 Germanium dioxide 1ΣgD∞h
963 OCSe Carbonyl selenide 1ΣC∞v
964 SCSe Carbon sulfide selenide   
965 GeS2 Germanium disulfide 1ΣGD∞h
966 CSe2 Carbon diselenide 1A1D∞h
967 NO2 Nitrogen dioxide 2A1C2v
968 NO2- Nitrogen dioxide anion 1A1C2v
969 NO2+ Nitrogen dioxide cation 1ΣGD∞h
970 NSO sulfinyl amidogen   
971 PO2 Phosphorus dioxide 2A1C2v
972 PO2- Phosphorus dioxide anion 1A1C2v
973 PO2+ Phosphorus dioxide cation 1ΣGD∞h
974 SNO Nitrogen oxide sulfide   
975 AsO2 Aresenic dioxide 2A1C2v
976 O3 Ozone 1A1Cs
977 O3- Ozone anion 2B1C2v
978 O3+ Ozone cation 2A1C2v
979 SO2 Sulfur dioxide 1A1C2v
980 SO2- Sulfur dioxide anion 2B1C2v
981 SO2+ Sulfur dioxide cation 2A1C2v
982 SSO Disulfur monoxide 1A'Cs
983 S3 Sulfur trimer 1A1C2v
984 S3 Sulfur trimer   
985 S3- Sulfur trimer anion 2B1C2v
986 S3+ Sulfur trimer cation 2B2C2v
987 SeO2 Selenium dioxide 1A1C2v
988 SeO2+ Selenium dioxide cation 2A1C2v
989 HCCO ketenyl radical 2ΠC∞v
990 HCCO ketenyl radical 2A"Cs
991 HCNO fulminic acid 1ΣC∞v
992 HCNO fulminic acid 1A'Cs
993 HNCO Isocyanic acid 1A'Cs
994 HOCN cyanic acid 1A'Cs
995 HNCS Isothiocyanic acid   
996 HNCS Isothiocyanic acid   
997 HSCN thiocyanic acid 1A'Cs
998 HCO2- formate anion 1A1C2v
999 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1000 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1001 HCOO formate neutral radical 2A'Cs
1002 HOCO Hydrocarboxyl radical 1A'cis
1003 HOCO Hydrocarboxyl radical 1A'trans
1004 HOCO+ Hydrocarboxyl cation 1A'Cs
1005 HNO2+ nitrous acid cation 2A'Cs
1006 O3H+ protonated ozone 1A'Cs
1007 O3H+ protonated ozone   
1008 SO2H+ protonated sulfur dioxide 1A'Cs
1009 C2H2O Oxirene 1A1C2v
1010 CH2CO Ketene 1A1C2v
1011 CH2CO+ Ketene cation 2B1C2v
1012 HCCOH ethynol 1A'Cs
1013 CH2CS Thioketene   
1014 Be(OH)2 Beryllium hydroxide   
1015 Be(OH)2 Beryllium hydroxide   
1016 Mg(OH)2 Magnesium dihydroxide 1AC2
1017 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1018 NH2NO Nitrosamide 1AC1
1019 CH2O2 Dioxirane 1A1C2v
1020 H2COO Dioxymethyl radical 2A'Cs
1021 H2COO+ dioxymethyl cation 2A'Cs
1022 HCOOH Formic acid 1A'Cs
1023 HCOOH Formic acid   
1024 H2O3 Hydrogen trioxide 1AC2
1025 HSSSH trisulfane 1AC2
1026 HSSSH trisulfane 1A'Cs
1027 NaOCH3 Sodium methoxide 1A1C3v
1028 CH2BOH hydroxy(methylene)borane 1A'Cs
1029 BH3CO Borane carbonyl 1A1C3v
1030 CH3BO Borane, methyloxo- 1A1C3v
1031 CH2CHO Vinyloxy radical 2A"Cs
1032 CH2COH+ ketene, protonated   
1033 CH3CO Acetyl radical 2A'Cs
1034 CH3CO+ acetyl cation 1A1C3v
1035 CH2NOH formaldoxime 1A'Cs
1036 CH3NO nitrosomethane 1A'Cs
1037 CHONH2 formamide 1A'Planar
1038 CHONH2 formamide 1ANon-Planar
1039 CNOH3 1,2-oxaziridine 1AC1
1040 HOCHNH hydroxymethylimine 1A'CS H all up
1041 HOCHNH hydroxymethylimine 1A'CS OH down
1042 HOCHNH hydroxymethylimine 1A'CS CH up
1043 CHSNH2 thioformamide   
1044 NHCHSH Methanimidothioic acid   
1045 CH2OOH CH2OOH radical 2AC1
1046 CH3OO methylperoxy radical 2A"Cs
1047 CH3OO- methylperoxy anion 1A'Cs
1048 CH3OO+ methylperoxy cation 1A'Cs
1049 C2H4O Ethylene oxide 1A1C2v
1050 C2H4O+ ethylene oxide cation   
1051 CH2CHOH ethenol 1A'Cs
1052 CH3CHO Acetaldehyde 1A'Cs
1053 CH3CHO+ acetaldehyde cation   
1054 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1055 C2H4S Thiirane 1A1C2v
1056 CH2CHSH Ethenethiol   
1057 CH3CHS Thioacetaldehyde 1A'C1
1058 H2CONH2+ protonated formamide 1A'Cs
1059 NH2CHOH+ Formamide, O-protonated   
1060 CH2(OH)2 methanediol 1AC2
1061 CH3OOH Methyl peroxide 1AC1
1062 CH3SSH Hydrogen methyl disulfide   
1063 HSCH2SH Methanedithiol   
1064 C2H4OH+ ethylene oxide, protonated 1A'Cs
1065 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1066 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1067 CH3CH2O Ethoxy radical 2A'Cs
1068 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1069 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1070 CH3OCH2 methoxymethyl radical 2AC1
1071 NH2CH2OH aminomethanol   
1072 CH3CH2OH Ethanol 1A'Cs
1073 CH3OCH3 Dimethyl ether 1A1C2v
1074 CH3CH2SH ethanethiol 1A'Cs
1075 CH3CH2SH ethanethiol 1AC1
1076 CH3SCH3 Dimethyl sulfide 1A1C2v
1077 CH3SCH3+ dimethyl sulfide cation   
1078 CH3SeCH3 dimethylselenide 1A1C2v
1079 CuF2 Copper difluoride 2ΠgD∞h
1080 CNF iso cyanogen fluoride 1ΣC∞v
1081 FCN Cyanogen fluoride 1ΣC∞v
1082 ClCN chlorocyanogen 1ΣC∞v
1083 BrCN Cyanogen bromide 1ΣC∞v
1084 FBO Boron monofluoride monoxide   
1085 BeF2 Beryllium fluoride 1ΣgD∞h
1086 MgF2 Magnesium fluoride 1ΣgD∞h
1087 BeCl2 Beryllium chloride 1ΣgD∞h
1088 CaCl2 Calcium Chloride 1ΣgD∞h
1089 BeBr2 Beryllium bromide   
1090 CaBr2 Calcium dibromide   
1091 FCO Carbonyl fluoride 2A'Cs
1092 FCO+ Carbonyl fluoride cation 1ΣC∞v
1093 ClCO carbonyl monochloride 2A'Cs
1094 BF2 Boron difluoride radical 2A1C2v
1095 FNO Nitrosyl fluoride 1A'Cs
1096 ClNO Nitrosyl chloride 1A'Cs
1097 FNS Thionitrosyl fluoride 1A'Cs
1098 FSN Thiazyl fluoride 1A'Cs
1099 OPCl Phosphorus oxychloride   
1100 BrNO Nitrosyl bromide 1A'Cs
1101 CF2 Difluoromethylene 1A1D∞h
1102 CF2 Difluoromethylene 3B1C2v
1103 CF2- Difluoromethylene anion 2B1C2v
1104 CF2+ Difluoromethylene cation 2A1C2v
1105 CFCl chlorofluoromethylene 1A'Cs
1106 SiF2 Silicon difluoride 1A1C2v
1107 SiF2 Silicon difluoride 3B1C2v
1108 SiF2+ Silicon difluoride cation 2A1C2v
1109 CCl2 dichloromethylene 1A1C2v
1110 CCl2- dichloromethylene anion 2B1C2v
1111 CCl2+ dichloromethylene cation 2A1C2v
1112 GeF2 Germanium difluoride 1A1C2v
1113 GeCl2 Germanium dichloride 1A1C2v
1114 CBr2 dibromomethylene 1A1C2v
1115 CBr2 dibromomethylene 3B1C2v
1116 FOO+ Fluorine dioxide cation   
1117 ClOO+ chloroperoxy cation 1A'Cs
1118 OClO Chlorine dioxide 2B1D∞h
1119 OClO- Chlorine dioxide anion 1A'Cs
1120 OClO+ Chlorine dioxide cation 1A1C2v
1121 ClSO Sulfur chloride oxide 2A"Cs
1122 BrOO Bromine dioxide   
1123 OBrO Bromine dioxide radical 2B1C2v
1124 NF2+ Difluoroamino cation 1A1C2v
1125 PF2 Phosphorus difluoride   
1126 PF2+ Phosphorus difluoride cation   
1127 FClO chlorosyl fluoride 1A'Cs
1128 F2O Difluorine monoxide 1A1C2v
1129 ClOF Chlorine hypofluorite 1A'Cs
1130 SF2 sulfur difluoride 1A1C2v
1131 SF2- sulfur difluoride anion 2A'Cs
1132 SF2- sulfur difluoride anion 2ΠD∞h
1133 SF2+ sulfur difluoride cation 2B1C2v
1134 SCl2 Sulfur dichloride 1A1C2v
1135 SeF2 Selenium difluoride   
1136 BrOCl Bromine hypochlorite 1A'Cs
1137 SeCl2 Selenium Dichloride   
1138 SBr2 Sulfur dibromide   
1139 SeBr2 Selenium dibromide   
1140 F3- trifluoride anion 1ΣgD∞h
1141 Cl3- trichloride anion 1ΣgD∞h
1142 Br3- tribromide anion   
1143 SFCl Sulfur chloride fluoride   
1144 HCCF Fluoroacetylene 1ΣC∞v
1145 HCCF+ fluoroacetylene cation 2ΠC∞v
1146 HCCCl Chloroacetylene 1ΣC∞v
1147 HCCBr bromoacetylene 1ΣC∞v
1148 HFCO formyl fluoride 1A'Cs
1149 HFCO+ formyl fluoride cation 2A'Cs
1150 COHCl Formyl chloride 1A'Cs
1151 COHBr Formyl bromide 1A'Cs
1152 CHCl2 dichloromethyl radical 2B1C2v
1153 CHCl2 dichloromethyl radical 2A'Cs
1154 CHF2 difluoromethyl radical 2ACs
1155 CHF2+ difluoromethyl cation   
1156 CHFCl Chlorofluoromethyl radical   
1157 CHFCl+ Chlorofluoromethyl cation   
1158 CHCl2+ dichloromethyl cation   
1159 CHBr2 dibromomethyl radical   
1160 HOClO Chlorous acid 1AC1
1161 NHF2 difluoramine   
1162 NHCl2 dichloroamine   
1163 CH2F2 Methane, difluoro- 1A1C2v
1164 CH2FCl fluorochloromethane 1A'Cs
1165 SiH2F2 difluorosilane   
1166 CH2Cl2 Methylene chloride 1A1C2v
1167 CH2BrF Methane, bromofluoro- 1A'Cs
1168 CH2BrCl Methane, bromochloro- 1A'Cs
1169 CH2Br2 dibromomethane 1A1C2v
1170 SiH2Cl2 dichlorosilane 1A1C2v
1171 CH3MgBr Methyl Magnesium Bromide   
1172 CH2CHF Ethene, fluoro- 1A'Cs
1173 C2H3Cl Ethene, chloro- 1A'Cs
1174 C2H3Br vinyl bromide 1A'Cs
1175 CH2FOH fluoromethanol   
1176 CH3OCl methyl hypochlorite 1A'Cs
1177 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1178 CHClCH3 1-chloroethyl radical 2AC1
1179 C2H5F fluoroethane 1A'Cs
1180 CH3CH2Cl Ethyl chloride 1A'Cs
1181 C2H5Br Ethyl bromide 1A'Cs
1182 KrF2 Krypton difluoride 1ΣGD∞h
1183 B4H10 Tetraborane(10) 1A1C2v
1184 C4 Carbon tetramer 3ΣgD∞h
1185 C4 Carbon tetramer   
1186 C4+ Carbon tetramer cation 2ΠgD∞h
1187 C4H2 Diacetylene 1ΣgD∞h
1188 C4H2+ diacetlyene cation 2ΠgD∞h
1189 C2H3CCH 1-Buten-3-yne 1A'C1
1190 C4H4 cyclobutadiene 1AgD2h
1191 C4H4 Tetrahedrane   
1192 H2CCCCH2 Butatriene 1AgD2h
1193 C4H6 1-Methylcyclopropene 1AC1
1194 C4H6 Cyclobutene 1A1C2v
1195 C4H6 Methylenecyclopropane 1A1C2v
1196 CH2CCHCH3 1,2-Butadiene 1A'C1
1197 CH2CHCHCH2 1,3-Butadiene 1AC2
1198 CHCCH2CH3 1-Butyne 1A'Cs
1199 CH3CHCHCH2 methylallyl radical 2A"Cs
1200 C4H8 methylcyclopropane 1A'Cs
1201 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1202 CH2CHCH2CH3 1-Butene 1AC1
1203 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1204 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1205 CH3CH(CH3)CH3 Isobutane 1A1C3v
1206 CH3CH2CH2CH3 Butane 1AgAnti
1207 CH3CH2CH2CH3 Butane 1AGauche
1208 Li3N trilithium nitride 1A'D3h
1209 Li3N trilithium nitride 1A1C3v
1210 C2N2 Cyanogen 1ΣgD∞h
1211 P4 Phosphorus tetramer 1A1Td
1212 As4 Arsenic tetramer 1A1Td
1213 HCCCN Cyanoacetylene 1ΣC∞v
1214 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1215 H2CNCN cyanamide, methylene   
1216 HNCCNH Ethenediimine   
1217 C3H3N acrylonitrile 1A'Cs
1218 C3H3N+ acrylonitrile cation 2A"Cs
1219 CH3N3 methyl azide 1A'Cs
1220 NH2CCNH2 Diaminoacetylene 1AC2
1221 NH2CH2CN Aminoacetonitrile 1A'Cs
1222 CH3NHN2+ methyl azide, protonated 1AC1
1223 C2H5CN ethyl cyanide 1A'Cs
1224 CH5N3 Guanidine 1AC1
1225 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1226 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1227 H2NCHCHNH2 diaminoethylene   
1228 CH6N3+ guanidinium 1A1'D3h
1229 CH6N3+ guanidinium 1A1D3
1230 C3H7N Cyclopropylamine 1A'C1
1231 CH7N3 triaminomethane   
1232 C4H8 cyclobutane 1A1D2d
1233 C2H8N2 Ethylenediamine 1AgC2h
1234 CH3NHNHCH3 dimethyl hydrazine 1AC2
1235 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1236 N(CH3)3 Trimethylamine 1A1C3v
1237 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1238 P(CH3)3 trimethylphosphine 1A1C3v
1239 N(SiH3)3 trisilylamine   
1240 As(CH3)3 trimethyl arsine 1A1C3v
1241 (CH3)3NH+ protonated trimethyl amine   
1242 C3H7NH3+ n-propylamine, protonated 1A'Cs
1243 Na2O2 disodium dioxide   
1244 C3O Tricarbon monoxide 1ΣC∞v
1245 ONNO NO dimer 1Agtrans C2H
1246 ONNO NO dimer 1A1cis C2V
1247 S2N2 Disulfur dinitride 1AGD2h
1248 CO3-- carbonate 1A1'D3h
1249 CS3-- Carbonotrithioate   
1250 NO3 Nitrogen trioxide 2B2one long, two short
1251 NO3- nitrate anion 1A1'D3h
1252 NO3+ nitrogen trioxide cation 1A1C2v
1253 NO3+ nitrogen trioxide cation 1A1'D3h
1254 SO3 Sulfur trioxide 1A1'D3h
1255 SO3- Sulfur trioxide anion 2A1pyramidal
1256 SO3- Sulfur trioxide anion 2A2"planar
1257 SO3-- Sulfate dianion   
1258 SO3+ Sulfur trioxide cation 2A2'D3h
1259 SeO3 selenium trioxide 1A1'D3h
1260 S4 Sulfur tetramer   
1261 S4 Sulfur tetramer   
1262 S4 Sulfur tetramer   
1263 HCO3- bicarbonate anion   
1264 HNO3 Nitric acid 1A'Cs
1265 HSO3 Hydroxysulfonyl radical 2AC1
1266 NH2NO2 nitramide 1A'Cs
1267 C3H2O Propadienal   
1268 C3H2O Propadienal   
1269 C2H2O2 Ethanedial 1AgC2h
1270 H2CO3 Carbonic acid 1A1C2v
1271 H2NO3+ Nitric Acid, Protonated 1A1C2v
1272 H2SO3 Sulfurous acid 1A'Cs
1273 CH3NCO methylisocyante   
1274 HOCH2CN cyanomethanol   
1275 CH3COO- acetate anion 1A'eclipsed
1276 CH3NO2 Methane, nitro- 1A'Cs
1277 CH3ONO Methyl nitrite 1A'C1
1278 NH2COOH Carbamic acid 1A'Cs
1279 NH2COOH Carbamic acid 1AC1
1280 H3BO3 Boric acid 1A'C3h
1281 H3AlO3 Aluminum hydroxide   
1282 H3CO3+ carbonic acid, protonated 1A'C3h
1283 C3H4O 2-Propyn-1-ol 1A'Cs
1284 C3H4O allenol 1A'Cs
1285 C3H4O Cyclopropanone 1A1C2v
1286 C3H4O Methylketene 1A'Cs
1287 CH2CHCHO Acrolein 1A'Cs
1288 CH2CHCHO Acrolein   
1289 NH2CONH2 Urea 1AC2
1290 NH2CONH2 Urea 1A'Cs
1291 NH2CONH2 Urea 1A1C2v
1292 C2H4O2 1,3-dioxetane 1AgD2h
1293 CH3COOH Acetic acid 1A'Cs
1294 CH3OCHO methyl formate 1A'Cs
1295 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1296 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1297 NH3COOH+ protonated Carbamic acid 1A'Cs
1298 CH3COCH2 Acetonyl radical 2A"Cs
1299 CH2C(OH)NH2 1-amino vinyl alchohol   
1300 CH3C(OH)=NH Ethaninidic acid   
1301 CH3CHNOH Acetaldoxime 1A'CS trans
1302 CH3CHNOH Acetaldoxime 1A'CS cis
1303 CH3CONH2 Acetamide 1A'C1
1304 HCONHCH3 N-methylformamide 1A'CS cis
1305 HCONHCH3 N-methylformamide 1A'CS trans
1306 CH3CSNH2 Ethanethioamide   
1307 CH5N2O+ urea, N-protonated 1A'Cs
1308 H2NCOHNH2+ urea, protonated 1A'Cs
1309 C2H5OO ethylperoxy radical 2A'Cs
1310 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1311 C3H5OH Cyclopropanol 1AC1
1312 C3H6O 2-Propen-1-ol 1AC1
1313 C3H6O Acetone enol 1A'Cs
1314 C3H6O Oxetane 1A1C2v
1315 C3H6O Oxetane 1A'Cs
1316 C3H6O Propylene oxide 1AC1
1317 CH3CH2CHO Propanal 1A'Cs
1318 CH3COCH3 Acetone 1A1C2v
1319 CH3COCH3- acetone anion 2A'Cs
1320 C3H6S Thietane 1A'Cs
1321 C3H6S Thiirane, methyl- 1AC1
1322 CH3CSCH3 Thioacetone 1A1C2v
1323 CH3OOCH3 dimethylperoxide 1AgC2h
1324 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1325 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1326 C3H7OH 1-Propanol 1A'Cs
1327 C3H7OH 1-Propanol   
1328 CH3CHOHCH3 Isopropyl alcohol 1AC1
1329 CH3OC2H5 Ethane, methoxy- 1A'Cs
1330 Li2F2 Lithium fluoride dimer   
1331 C2F2 difluoroacetylene 1ΣgD∞h
1332 C2Cl2 dichloroacetylene 1ΣgC2h
1333 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1334 FNO2 Nitryl fluoride 1A1C2v
1335 FONO Nitrosyl hypofluorite 1A'CS cis
1336 ClNO2 Nitryl chloride 1A1C2v
1337 ClONO chlorine nitrite 1A'CS cis
1338 BrONO Bromine nitrite 1A'CS trans
1339 N2F2 (Z)-Difluorodiazene 1A1C2v
1340 CF2O Carbonic difluoride 1A1C2v
1341 CF2O+ Carbonic difluoride cation   
1342 COFCl Carbonic chloride fluoride 1A'Cs
1343 CCl2O Phosgene 1A1C2v
1344 Cl2CS Thiophosgene 1A1C2v
1345 COBr2 Carbonic dibromide 1A1C2v
1346 BF3 Borane, trifluoro- 1A'D3h
1347 BF3- Borane, trifluoro- anion 2A1C3v
1348 BF3+ boron trifluoride cation 2B2C2v
1349 BF3+ boron trifluoride cation   
1350 AlF3 Aluminum trifluoride 1A1'D3h
1351 BClF2 Chlorodifluoroborane   
1352 ScF3 Scandium trifluoride 1A1'D3h
1353 BCl3 Borane, trichloro- 1A1'D3h
1354 BCl3+ Boron Trichloride cation   
1355 GaF3 Gallium trifluoride 1A1'D3h
1356 GaCl3 Gallium trichloride 1A1'D3h
1357 BBr3 Boron tribromide 1A1'D3h
1358 ClO3- chlorate anion 1A1C3v
1359 CF3- Trifluoromethyl anion 1A1C3v
1360 CF3+ Trifluoromethyl cation 1A1'D3h
1361 CF2Cl difluorochloromethyl radical   
1362 SiF3 Silicon trifluoride radical 2A1C3v
1363 SiF3+ Silicon trifluoride cation 1A1'D3h
1364 CFCl2 dichlorofluoromethyl radical   
1365 CCl3 Trichloromethyl radical 2A1C3
1366 CCl3+ Trichloromethyl cation 1A1'D3h
1367 SiCl3 trichlorosilyl radical 2A1C3v
1368 SiCl3+ trichlorosilyl cation 1A1'D3h
1369 CBr3 tribromomethyl radical   
1370 FOOF Perfluoroperoxide 1AC2
1371 ClO2F Chloryl fluoride 1A'Cs
1372 F2SO Thionyl Fluoride 1A'Cs
1373 ClOOCl Dichlorine dioxide 1AC2
1374 FSSF Difluorodisulfane 1AC2
1375 S2F2 Thio-thionyl fluoride 1A'Cs
1376 SOCl2 thionyl chloride 1A'Cs
1377 SSCl2 Thiothionyl chloride   
1378 SeOCl2 selenium oxychloride 1A'Cs
1379 NF3 Nitrogen trifluoride 1A1C3v
1380 NF3- Nitrogen trifluoride anion 2A1C3v
1381 NF3- Nitrogen trifluoride anion 2ACs
1382 NF3+ Nitrogen trifluoride cation 2A1C3v
1383 PF3 Phosphorus trifluoride 1A1C3v
1384 NCl3 nitrogen trichloride 1A1C3v
1385 AsF3 Arsenic trifluoride 1A1C3v
1386 PCl3 Phosphorus trichloride 1A1C3v
1387 AsCl3 Arsenous trichloride 1A1C3v
1388 NBr3 Nitrogen Tribromide 1A1C3v
1389 PBr3 Phosphorus tribromide 1A1C3v
1390 ClSSCl Disulfur dichloride 1AC2
1391 SF3 Sulfur trifluoride 2A'Cs
1392 ClF3 Chlorine trifluoride 1A1'D3h
1393 ClF3 Chlorine trifluoride 1A1C2v
1394 BrF3 Bromine trifluoride 1A1C2v
1395 HClO3 Chloric Acid 1A'Cs
1396 HClO3 Chloric Acid 1AC1
1397 CHF3 Methane, trifluoro- 1A1C3v
1398 CHF2Cl difluorochloromethane 1A'Cs
1399 SiHF3 trifluorosilane   
1400 CHFCl2 fluorodichloromethane 1A'Cs
1401 CDCl3 trichloromethane-d 1A1C3v
1402 CHBrF2 Methane, bromodifluoro- 1A'Cs
1403 SiHCl3 Trichlorosilane 1A1C3v
1404 CHFClBr fluorochlorobromomethane 1AC1
1405 CHBrCl2 Methane, bromodichloro- 1A'Cs
1406 CHBr2F dibromofluoromethane   
1407 CHClBr2 Methane, dibromochloro- 1A'Cs
1408 CHBr3 bromoform 1A1C3v
1409 NF3H+ protonated nitrogen trifluoride 1A1C3v
1410 AsF3H+ Arsenic trifluoride, protonated   
1411 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1412 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1413 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1414 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1415 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1416 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1417 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1418 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1419 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1420 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1421 CH3COF Acetyl fluoride 1A'NULL
1422 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1423 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1424 CH3COCl Acetyl Chloride 1A'Cs
1425 C2H4F2 1,2-difluoroethane 1AgC2H anti
1426 C2H4F2 1,2-difluoroethane 1AC2 gauche
1427 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1428 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1429 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1430 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1431 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1432 CH2BrCH2Cl 1-bromo-2-chloroethane   
1433 CH2BrCH2Cl 1-bromo-2-chloroethane   
1434 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1435 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1436 CH2CHCH2F Allyl Fluoride   
1437 CH2CHCH2F Allyl Fluoride   
1438 CH3CHCHF trans-1-Fluoro-1-propene   
1439 C3H5Cl 1-Propene, 3-chloro- 1AC1
1440 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1441 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1442 CH2FCH2OH 2-fluoroethanol   
1443 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1444 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1445 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1446 CH2FCH2CH3 1-Fluoropropane   
1447 CH3CHFCH3 2-Fluoropropane 1A'Cs
1448 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1449 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1450 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1451 CH3CH2CH2Br n-propyl bromide 1A'Cs
1452 CH3CHBrCH3 i-propyl bromide 1A'Cs
1453 B5H9 pentaborane9   
1454 C5H4 pentatetraene   
1455 C5H5 cyclopentadienyl radical 2B1C2v
1456 C5H5- cylopentadienyl anion 1A1'D5h
1457 C5H6 1,3-Cyclopentadiene 1A1C2v
1458 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1459 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1460 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1461 C5H6 Cyclopropylacetylene 1A'C1
1462 C5H6 Propellane 1A1D3h
1463 C5H7 cyclopentenyl radical 2A2C2v
1464 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1465 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1466 C5H8 1,3-Pentadiene, (E)- 1A'C1
1467 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1468 C5H8 1,4-Pentadiene 1AC2
1469 C5H8 1-pentyne 1A'Cs
1470 C5H8 Bicyclo[1.1.1]pentane   
1471 C5H8 Cyclobutane, methylene- 1A'Cs
1472 C5H8 Cyclopentene 1A'Cs
1473 C5H8 Ethenylcyclopropane 1A'Cs
1474 C5H10 2-Pentene, (Z)- 1AC1
1475 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1476 CH2CHCH2CH2CH3 1-pentene 1AC1
1477 CH2CHCH2CH2CH3 1-pentene 1AC1
1478 C5H12 Butane, 2-methyl- 1AC1
1479 Si(CH3)4 tetramethylsilane 1A1Td
1480 N2O3 Dinitrogen trioxide 1A'Cs
1481 C3H2N2 Malononitrile 1A1Cs
1482 CH2N4 1H-Tetrazole 1A'Cs
1483 C3H3N2 imidazolyl radical 2B1C2v
1484 C3H3N2- imidizolyl anion 1A1C2v
1485 C4H4N pyrrolide radical 2A2C2v
1486 C4H4N- pyrrolide anion 1A1C2v
1487 C3H4N2 1H-Imidazole 1A'Cs
1488 C3H4N2 2H-Imidazole 1A1C2v
1489 C3H4N2 4H-Imidazole 1A'Cs
1490 C4H5N (E)-2-Butenenitrile 1A'Cs
1491 C4H5N (Z)-2-Butenenitrile 1A'Cs
1492 C4H5N Pyrrole 1A1C2v
1493 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1494 C4H6N+ pyrrole, beta-protonated 1A'Cs
1495 C4H6N+ pyrrole, protonated 1A1C2v
1496 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1497 CH3CH2CH2CN Butanenitrile 1A'Cs
1498 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1499 C4H9N Pyrrolidine 1A'Cs
1500 NH(C2H5)2 diethylamine 1A'Cs
1501 NC4H12+ tetramethyl ammonium cation 1A1Td
1502 C3O2 Carbon suboxide 1ΣGD∞h
1503 C3O2+ Carbon suboxide cation 2ΠUD∞h
1504 B2O3 diboron trioxide   
1505 B2O3 diboron trioxide   
1506 MgCO3 Magnesium Carbonate 1A1C2v
1507 BeCO3 Beryllium Carbonate 1A1C2v
1508 ONONO Nitrosyl nitrite 1A1C2v
1509 PO4--- phosphate 1A1Td
1510 SO4-- sulfate 1A1Td
1511 HOONO2 peroxy nitric acid 1AC1
1512 HSO4- bisulfate anion 1A'Cs
1513 C3H2O2 Propiolic acid 1A'Cs
1514 CHOCOOH oxo acetic acid 1A'Cs
1515 CHOOCHO diformyl ether   
1516 H2SO4 Sulfuric acid 1AC1
1517 H2SeO4 Selenic acid 1AC2
1518 C3H3NO Isoxazole 1A'Cs
1519 C3H3NO Oxazole 1A'Cs
1520 C3H3NS Thiazole   
1521 CH3NO3 Methyl nitrate 1A'Cs
1522 H3PO4 Phosphoric Acid 1AC3
1523 C4H4O Furan 1A1C2
1524 CH3COCCH 3-butyn-2-one 1A'Cs
1525 C4H4S Thiophene 1A1C2v
1526 C4H4Se selenophene   
1527 C3H4O2 β–Propiolactone 1A'Cs
1528 C3H4O2 Methyl glyoxal 1A'Cs
1529 C3H4O2 propanedial 1AC1
1530 C3H4O2 propenalol 1A'Cs
1531 HOCHCCHOH allenediol 1AC2
1532 C2H4O3 1,2,3-trioxolane 1A'Cs
1533 C2H4O3 trioxolane124 1AC2
1534 HOCH2COOH Hydroxyacetic acid 1ACs
1535 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1536 CH3OCH2CN Methoxyacetonitrile 1AC1
1537 H2NCH2COOH Glycine 1A'Cs
1538 CH3SO2NH2 methanesulfonamide 1A'Cs
1539 C4H6O cis-2-butenal 1ACs
1540 C4H6O Cyclobutanone 1A1C2v
1541 C4H6O Furan, 2,5-dihydro- 1A1Cs
1542 CH2CHOCHCH2 Vinyl ether 1A1C2v
1543 CH2CHOCHCH2 Vinyl ether 1AC1
1544 CHOCHCHCH3 2-Butenal 1A'Cs
1545 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1546 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1547 CH2CHSCHCH2 Divinyl sulfide   
1548 C3H6O2 1,3-Dioxolane 1AC1
1549 CH3CH2COOH Propanoic Acid 1A'Cs
1550 CH3COOCH3 methyl acetate 1A'Cs
1551 HCOOC2H5 Ethyl formate 1A'Cs
1552 C2H6O2S Dimethyl sulfone 1A1C2v
1553 CH3SSSCH3 dimethyl trisulfide 1AC2
1554 C3H7NO dimethylformamide 1A'Cs
1555 C4H8O Cyclobutanol 1A'C1
1556 CH3COCH2CH3 2-Butanone 1A'Cs
1557 CH3COCH2CH3 2-Butanone 1AC1
1558 CHOCH2CH2CH3 Butanal 1A'Cs
1559 C4H8S Thiophene, tetrahydro- 1AC1
1560 C3H8O2 1,3-Propanediol 1A1C1
1561 C4H10O 1-Butanol 1A'Cs
1562 C4H10O 1-Propanol, 2-methyl- 1AC1
1563 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1564 C4H10O Ethoxy ethane 1A1C2v
1565 C4H10O Methyl propyl ether 1AC1
1566 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1567 C2H5SC2H5 Diethyl sulfide 1A1C2v
1568 C4H9SH 1-Butanethiol   
1569 ClONO2 Chlorine nitrate 1A'Cs
1570 BrONO2 Bromine nitrate 1A'Cs
1571 ClO4- perchlorate anion 1A1Td
1572 BF4- tetrafluoroboron anion 1A1Td
1573 ClFO3 Perchloryl fluoride 1A1Cs
1574 SO2F2 Sulfuryl fluoride 1A1C2v
1575 F3PO Phosphoryl fluoride 1A1C3v
1576 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1577 CF2Cl2 difluorodichloromethane 1A1C2v
1578 TiF4 Titanium tetrafluoride 1A1Td
1579 CFCl3 Trichloromonofluoromethane 1A1C3v
1580 CF3Br Bromotrifluoromethane 1A1C3v
1581 GeF4 Germanium tetrafluoride 1A1Td
1582 CCl4 Carbon tetrachloride 1A1Td
1583 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1584 CBrCl2F bromodichlorofluoromethane   
1585 CBrCl3 Methane, bromotrichloro- 1A1C3v
1586 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1587 GeCl4 Germanium Tetrachloride 1A1Td
1588 CBr2ClF dibromochlorofluoromethane   
1589 CBr2Cl2 dibromodichloromethane 1A1C2v
1590 CFBr3 fluorotribromomethane 1A1C3v
1591 CBr3Cl tribromochloromethane 1A1C3v
1592 CBr4 Carbon tetrabromide 1A1Td
1593 SiBr4 Silicon tetrabromide 1A1Td
1594 GeBr4 Germanium tetrabromide   
1595 ClOF3 Chlorine trifluoride oxide 1A'Cs
1596 SF4 Sulfur tetrafluoride 1A1C2v
1597 SeF4 Selenium tetrafluoride   
1598 SCl4 Sulfur tetrachloride   
1599 C2HF3 Trifluoroethylene 1A'Cs
1600 C2HF3+ Trifluoroethylene cation 2A"Cs
1601 HClO4 perchloric acid 1ACs
1602 CF3OH trifluoromethanol 1A'Cs
1603 CH2ClCCCl 1,3-dichloropropyne   
1604 CHCl2CCH 3,3-dichloropropyne   
1605 CHCl2CHO dichloroacetaldehyde 1AC1
1606 CHCl2CHO dichloroacetaldehyde   
1607 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1608 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1609 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1610 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1611 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1612 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1613 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1614 SiCl3CH3 methyltrichlorosilane 1A1C3v
1615 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1616 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1617 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1618 CH2FCH2CH2F 1,3-difluoropropane   
1619 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1620 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1621 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1622 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1623 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1624 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1625 C2H2N2O Furazan   
1626 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1627 NH3BF3 Amminetrifluoroboron 1A1C3v
1628 C6H2 hexatriyne 1ΣgD∞h
1629 C6H4 Benzyne 1A1C2v
1630 C6H5- phenyl anion 1A1C2v
1631 C6H6 Prismane   
1632 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1633 C6H6 Benzene 1A1gD6h
1634 C6H6 Benzvalene 1A1C2v
1635 C6H6 Dewar Benzene   
1636 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1637 C6H6 Trimethylenecycopropane 1A'D3h
1638 C6H7+ benzene, protonated 1A1C2v
1639 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1640 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1641 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1642 C6H10 1,5-Hexadiene 1AgC2
1643 C6H10 1-Hexyne 1A'Cs
1644 C6H10 3-Hexyne 1A1C2v
1645 C6H10 cyclohexene 1AC2
1646 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1647 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1648 C6H12 (E)-2-Hexene 1AC1
1649 C6H12 (E)-hex-3-ene 1AGCi
1650 C6H12 (Z)-hex-2-ene 1AC1
1651 C6H12 (Z)-hex-3-ene 1AC2
1652 C6H12 2,3-dimethylbut-1-ene 1A'C2
1653 C6H12 Cyclohexane 1Atwist boat
1654 C6H12 hex-1-ene 1A'Cs
1655 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1656 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1657 C4H2N2 Fumaronitrile 1AgC2h
1658 C2H2N4 sym-tetrazine 1AgD2h
1659 C4H4N2 Pyrazine 1AgD2h
1660 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1661 C5H5N Pyridine 1A1C2v
1662 B3N3H6 borazine 1A1'D3h
1663 C6H6 Fulvene 1A1C2v
1664 C5H6N+ Pyridinium 1A1C2v
1665 C5H9N Pentanenitrile 1A'Cs
1666 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1667 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1668 C5H11N Piperidine 1A'NH equatorial
1669 C5H11N Piperidine 1A'NH axial
1670 Na2CO3 Sodium Carbonate 1A1C2v
1671 C2O4-- oxalate anion 1A1D2d
1672 MgSO4 Magnesium Sulfate 1A1C2v
1673 C3H2O3 vinylene carbonate   
1674 C2H2O4 Oxalic Acid 1AgC2h
1675 C2H3NO3 Oxamic acid 1A'H out
1676 C2H3NO3 Oxamic acid 1A'H in
1677 C2H4N2S2 Ethanedithioamide 1AGC2h
1678 C2H4CO3 Ethylene carbonate 1A1C2v
1679 C2H4CO3 Ethylene carbonate 1AC2
1680 C2H4O4 Formic acid dimer 1AGC2h
1681 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1682 C5H6O 2H-Pyran   
1683 C5H6O 2-methylfuran 1A'Cs
1684 C5H6O 3-Methylfuran 1A'Cs
1685 C5H6O Pentadienal   
1686 C4H6O2 γ–Butyrolactone 1AC1
1687 C4H6O2 2,3-Butanedione 1AgC2h
1688 C4H6O2 Crotonic Acid 1A'Cs
1689 C4H6OS Vinyl sulfoxide 1A'Cs
1690 C3H6O3 1,3,5-Trioxane 1A1C1
1691 C3H6S3 1,3,5-Trithiane 1A1C3v
1692 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1693 C4H7NO 2-Pyrrolidinone 1AC1
1694 C4H7NO Ethoxyacetonitrile 1A'Cs
1695 C3H7ONO Propyl nitrite 1A'Cs
1696 C3H7ONO Propyl nitrite 1AC1
1697 CH3CH(NH2)COOH Alanine 1AC1
1698 CH3NHCH2COOH Sarcosine 1AC1
1699 NH2CH2CH2COOH β–alanine 1AC1
1700 C5H8O Cyclopentanone 1AC2
1701 C5H8O Methyl cyclopropyl ketone 1A'Cs
1702 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1703 C4H8O2 1,3-Dioxane 1A'Cs
1704 C4H8O2 Ethyl acetate 1A'Cs
1705 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1706 C5H10O 2-methylbutyraldehyde 1AC1
1707 C5H10O 3-Pentanone 1A1C2v
1708 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1709 C5H12O 3-Pentanol 1AC1
1710 C4F2 difluorobutadiyne   
1711 ClCOClCO Oxalyl chloride 1AGC2h
1712 CF3CN Acetonitrile, trifluoro- 1A1C3v
1713 B2Cl4 Diboron tetrachloride 1A1D2
1714 C2ClF3 Ethene, chlorotrifluoro-   
1715 CF2CCl2 difluorodichloroethylene 1A1C2v
1716 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1717 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1718 C2Br4 tetrabromoethene   
1719 CF3OF Trifluoromethylhypofluorite 1A'Cs
1720 SiF5- silicon pentafluoride anion   
1721 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1722 PF5 Phosphorus pentafluoride 1A1'D3h
1723 AsF5 Arsenic pentafluoride 1A1'D3h
1724 SF5 Sulfur pentafluoride 2A1C4v
1725 SF5+ pentafluoro sulfur cation 1A1'D3h
1726 BrF5 bromine pentafluoride 1A1C4v
1727 ClF5 chlorinepentafluoride 1A1C4v
1728 CF3CHO trifluoroacetaldehyde 1A'Cs
1729 CCl3CHO trichloroacetaldehyde 1A'Cs
1730 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1731 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1732 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1733 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1734 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1735 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1736 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1737 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1738 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1739 CF3COOH trifluoroacetic acid 1A'Cs
1740 C4H3ClO Furan, 2-chloro 1A'Cs
1741 C4H3ClO Furan,3-chloro 1A'Cs
1742 C5H11Cl Pentane, 1-chloro- 1A'Cs
1743 C4H8O2 Butanoic acid 1AC1
1744 C6H5CH2 benzyl radical 2B1Cs
1745 C7H7 cycloheptatrienyl radical 2A2C2v
1746 C7H7+ cycloheptatrienyl cation 1A1'D7h
1747 C6H5CH3 toluene 1A'Cs
1748 C7H8 Norbornadiene 1A1C2v
1749 C7H12 Norbornane 1A1C2v
1750 C7H14 cycloheptane 1AC2
1751 C7H16 heptane 1A1C2v
1752 CH(CN)3 tricyanomethane   
1753 HN=C=C(CN)2 Dicyanoketenimine   
1754 C6H5NH2 aniline 1A'Cs
1755 C6H13N 2-Methylpiperidine 1AC1
1756 C6H13N cyclohexanamine 1AC1
1757 C6H15N triethylamine 1AC3
1758 C4H2O3 Maleic Anhydride 1A1C2v
1759 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1760 C5H4O2 furfural 1A'OCCO cis
1761 C5H4O2 furfural 1A'OCCO trans
1762 C6H5OH phenol 1A'Cs
1763 C6H6O 2,5-Cyclohexadienone 1A1C2v
1764 HO2CCHNH2CH2OH Serine 1AC1
1765 C5H8O2 Acetylacetone 1AC2
1766 C7H10 Norbornene   
1767 C6H10O cyclohexanone 1A'Cs
1768 C6H12O Oxepane   
1769 C3H7OC3H7 di-n-propyl ether 1A1C2v
1770 C3H7OC3H7 di-n-propyl ether 1AC2
1771 F2CCCF2 tetrafluoroallene   
1772 CF3COO- trifluoro acetate anion 1A'Cs
1773 CF3COF trifluoroacetyl fluoride 1A'Cs
1774 PF6 Hexafluorophosphate neutral 2B2C2v
1775 PF6- Hexafluorophosphate ion 1A1GOh
1776 SF6 Sulfur Hexafluoride 1A1GOh
1777 SeF6 Selenium hexafluoride 1A1GOh
1778 SF5Cl sulfur chloropentafluoride 1A1C4v
1779 CF3CHF2 pentafluoroethane 1A'Cs
1780 C6H5F Fluorobenzene 1A1C2v
1781 C6H5Cl chlorobenzene 1A1C2v
1782 C6H5Br bromobenzene 1A1C2v
1783 C8H6 Calicene 1A1C2v
1784 C6H5CCH phenylacetylene 1A1C2v
1785 C8H6 benzocyclobutadiene 1A1C2v
1786 C8H6 Pentalene 1AgC2h
1787 C6H5CHCH2 Styrene 1A'Cs
1788 C8H8 cubane 1A1GOh
1789 C6H5CH2CH3 Ethylbenzene 1A'Cs
1790 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1791 C8H14 Bicyclo[2.2.2]octane 1A1D3
1792 C8H16 cyclooctane 1A1D4d
1793 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1794 C6H12N2 Triethylenediamine 1A1'D3h
1795 C6H12N2 Triethylenediamine 1A1D3
1796 S4N4 Tetrasulfur tetranitride   
1797 S8 Octasulfur 1A1D4d
1798 C6H4O2 parabenzoquinone 1AgD2h
1799 C6H5CHO benzaldehyde 1A'Cs
1800 C6H5OCH3 Anisole 1A'Cs
1801 C5H9NO2 Proline 1AC1
1802 C6H12O2 Methyl pivalate 1AC1
1803 C6H12O2 Hexanoic acid 1A1Cs
1804 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1805 C4F4 tetrafluorcyclobutadiene 1AGC2h
1806 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1807 CF3CF2Cl pentafluorochloroethane 1A'Cs
1808 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1809 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1810 C2F6 hexafluoroethane 1A1gD3d
1811 C2Cl6 hexachloroethane 1A1gD3d
1812 C6H4F2 orthodifluorobenzene 1A1C2v
1813 C6H4F2 1,4-difluorobenzene 1AgD2h
1814 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1815 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1816 C6H4Cl2 1,4-dichlorobenzene   
1817 C6H5NO nitrosobenzene 1A'Cs
1818 C9H8 Indene 1A'Cs
1819 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1820 C9H12 n-propyl benzene 1A'Cs
1821 C9H20 Nonane 1A1C2v
1822 C(CN)4 tetracyanomethane 1A1Td
1823 C5H4N4 purine 1ACs
1824 C8H7N Indole 1A'Cs
1825 C3H3N3O3 cyanuric acid 1A1'D3h
1826 C6H5NO2 Nitrobenzene 1A1C2v
1827 C6H5COOH benzoic acid 1A'Cs
1828 CH3COC6H5 acetophenone 1A'Cs
1829 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1830 C3F6 hexafluoropropene   
1831 C6H3F3 Benzene trifluoride 123 1A1C2v
1832 C8H18O 1-Octanol   
1833 C10H8 Azulene 1A1C2v
1834 C10H8 naphthalene 1AgD2h
1835 C10H10 bullvalene   
1836 C6N4 Tetracyanoethylene 1AGD2h
1837 C10H22 Decane 1AGC2h
1838 C4F6 perfluorobutadiene 1AgC2h
1839 C4F6 perfluorobutadiene 1AC2
1840 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1841 C3F8 perfluoropropane 1A1C2v
1842 B12H12-- Dodecahydrododecaborate(2-)   
1843 C12H8 biphenylene 1AgD2h
1844 C12H10 biphenyl 1AD2
1845 C12H10 Heptalene 1AC2
1846 C6H12O6 Inositol 1A1GD3d
1847 C6F6 hexafluorobenzene 1A1GD6h
1848 S2F10 disulphur decafluoride   
1849 C13H10 Fluorene   
1850 C14H10 Anthracene 1AgD2h
1851 C14H14 Bibenzyl 1AC2
1852 C12H10N2 azobenzene 1AGC2h
1853 C6H5COC6H5 benzophenone 1AC2
1854 C16H10 Pyrene 1AgD2h
1855 C19H16 Triphenylmethane 1AC3

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 D2 Deuterium diatomic d2  
5 HD Deuterium hydride hd  
6 HeH Helium hydride heh  
7 K Potassium atom k  
8 K- Potassium atom anion k-  
9 K+ Potassium atom cation k+  
10 Cu Copper atom cu  
11 Cu- Copper atom anion cu-  
12 Cu+ Copper atom cation cu+  
13 KH Potassium hydride kh  
14 KH+ Potassium hydrogen cation kh+  
15 CuH Copper monohydride cuh  
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 AlH aluminum monohydride alh  
25 BH2 boron dihydride bh2  
26 AlH2 aluminum dihydride alh2  
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 ND2 Amidogen-d2 nd2  
36 PH2 Phosphino radical ph2  
37 ND3 Ammonia-d3 nd3  
38 SbH3 Stibine sbh3  
39 Cr Chromium atom cr  
40 Te Tellurium atom te  
41 Te+ Tellurium atom cation te+  
42 DO Hydroxyl-d od  
43 TeH Telluryl radical teh  
44 D2S Hydrogen sulfide-d2 d2s  
45 H2Te Hydrogen Telluride h2te  
46 Mn Manganese atom mn  
47 I Iodine atom iodine  
48 I- Iodine atom anion iodine-  
49 I+ Iodine atom cation iodine+  
50 DCl Hydrochloric acid-d dcl  
51 HI Hydrogen iodide hi  
52 HI+ Hydrogen iodide cation hi+  
53 H2I+ Iodonium h2i+  
54 Fe Iron atom fe  
55 Xe Xenon atom xe  
56 XeH+ Xenon, protonated xeh+  
57 Co Cobalt atom cobalt  
58 Ni Nickel atom ni  
59 LiK Lithium Potassium lik  
60 NaK Sodium Potassium nak  
61 NaK+ Sodium Potassium diatomic cation nak+  
62 K2 Potassium diatomic k2  
63 Cu2 Copper diatomic cu2  
64 ZnCH2 Zinc methylene znch2  
65 CuCH3 monomethyl copper cuch3  
66 ZnCH3 Zinc monomethyl znch3  
67 CP Carbon monophosphide cp  
68 SiN Silicon nitride sin  
69 TiN Titanium mononitride tin  
70 SbN Antimony nitride sbn  
71 HPO Hydrogen phosphorus oxide hpo  
72 P2H4 Diphosphine p2h4  
73 KO Potassium monoxide ko  
74 KO+ Potassium monoxide cation ko+  
75 BeS beryllium sulfide bes  
76 MgS magnesium sulfide mgs  
77 AlO Aluminum monoxide alo  
78 BS boron sulfide bs  
79 AlS Aluminum sulfide als  
80 CSe- Carbon monoselenide anion cse-  
81 CSe+ Carbon monoselenide cation cse+  
82 TeO Tellurium monoxide teo  
83 Se2- selenium diatomic anion se2-  
84 Se2+ selenium diatomic cation se2+  
85 Te2 Tellurium diatomic te2  
86 NaOH sodium hydroxide naoh  
87 KOH Potassium hydroxide koh  
88 MgOH magnesium hydroxide mgoh  
89 CaOH Calcium monohydroxide caoh  
90 CH3O Methoxy radical ch3o  
91 CH3S thiomethoxy ch3s  
92 H2ONH3 Water Ammonia Dimer h2onh3  
93 KF Potassium Fluoride kf  
94 KCl Potassium Chloride kcl  
95 CuCl Copper monochloride cucl  
96 NaBr- sodium bromide anion nabr-  
97 NaBr+ sodium bromide cation nabr+  
98 KBr Potassium Bromide kbr  
99 LiI Lithium Iodide lii  
100 NaI Sodium Iodide nai  
101 KI Potassium Iodide ki  
102 BeF Beryllium monofluoride bef  
103 BeCl beryllium monochloride becl  
104 MgF Magnesium monofluoride mgf  
105 CaF Calcium monofluoride caf  
106 MgCl magnesium monochloride mgcl  
107 ZnF- Zinc monofluoride anion znf-  
108 ZnF+ Zinc monofluoride cation znf+  
109 ZnCl Zinc monochloride zncl  
110 BCl boron monochloride bcl  
111 AlI Aluminum monoiodide ali  
112 CCl carbon monochloride ccl  
113 NF nitrogen fluoride nf  
114 PF phosphorus monofluoride pf  
115 PCl phosphorus chloride pcl  
116 SbF Antimony monofluoride sbf  
117 SbCl Antimony monochloride sbcl  
118 IO Iodine monoxide io  
119 ClF- clorine monofluoride anion clf-  
120 BrF+ bromine fluoride cation brf+  
121 IF Iodine monofluoride if  
122 ICl Iodine monochloride icl  
123 IBr Iodine monobromide ibr  
124 I2 Iodine diatomic i2  
125 I2+ Iodine diatomic cation i2+  
126 DOCl Hypochlorous acid-d docl  
127 HOI Hypoiodous acid hoi  
128 FHF Hydrogen difluoride fhf  
129 H2F2 Hydrogen fluoride dimer h2f2  
130 CH3I methyl iodide ch3i  
131 SiH3I Silyl Iodide sih3i  
132 C3H3 Propargyl radical propargyl  
133 Zn(CH3)2 dimethyl zinc dmz  
134 KCN Potassium cyanide kcn  
135 CuCN Copper cyanide cucn  
136 HCNN diazomethyl radical hcnn  
137 C2H5N Aziridine c2h5n  
138 NH2BHNH2 diaminoborane nh2bhnh2  
139 NH2CH2NH3+ diaminoethane, protonated pdam  
140 BO2 Boron dioxide bo2  
141 SiO2 silicon dioxide sio2  
142 SCTe Carbon sulfide Telluride scte  
143 TeO2 Tellurium Dioxide teo2  
144 CS2H+ Carbon disulfide, protonated cs2h+  
145 HNNO nitrosoazane hnno  
146 HNO2 Nitrous acid hno2  
147 CH3CO- Acetyl anion ch3co-  
148 NH3CHO+ Formamide, N-Protonated nh3cho+  
149 H2OH2CO water formaldehyde dimer h2oh2co  
150 CH3OHH2O methanol water dimer ch3ohh2o  
151 H2OCH3OH water methanol dimer h2och3oh  
152 ZnF2 Zinc difluoride znf2  
153 ICN Cyanogen iodide icn  
154 MgCl2 Magnesium dichloride mgcl2  
155 ZnCl2 Zinc dichloride zncl2  
156 CaF2 Calcium difluoride caf2  
157 INO Nitrosyl iodide ino  
158 SiCl2 Dichlorosilylene sicl2  
159 FOO Dioxygen monofluoride radical foo  
160 ClOO chloroperoxy radical cloo  
161 ClS2 Sulfur chloride cls2  
162 NF2 Difluoroamino radical nf2  
163 Cl2O Dichlorine monoxide cl2o  
164 BrOBr Bromine oxide brobr  
165 I3- triiodide i3-  
166 BHF2 Difluoroborane bhf2  
167 BHCl2 Borane, dichloro- bhcl2  
168 CH2FI fluoroiodomethane ch2fi  
169 CH2ClI chloroiodomethane ch2cli  
170 CH2BrI bromoiodomethane ch2bri  
171 CH2I2 Diiodomethane ch2i2  
172 CH2CHF+ fluoroethene cation ch2chf+  
173 C2H3I Vinyl iodide c2h3i  
174 CH3SiFH2 fluoromethylsilane ch3sifh2  
175 C2H5I Ethyl iodide c2h5i  
176 XeF2 Xenon difluoride xef2  
177 CH3CCCH3 2-Butyne c503173  
178 B(CH3)3 trimethylborane bme3  
179 Al(CH3)3 trimethyl aluminum tma  
180 C(CH3)3 Tert-butyl radical tbutyl  
181 CH2CH(CH3)2 Isobutyl radical isobutyl  
182 CH3CHCH2CH3 2-Butyl radical butyl2  
183 SiH(CH3)3 trimethylsilane trimsi  
184 C2N2+ Cyanogen cation c2n2+  
185 C3H7N Azetidine azet  
186 Li2O2 dilithium dioxide li2o2  
187 K2O2 dipotassium dioxide k2o2  
188 B2O2 Diboron dioxide b2o2  
189 TeO3 Tellurium trioxide teo3  
190 C2H2CO cyclopropenone c2h2co  
191 HCCCHO 2-propynal hcccho  
192 C2H2O2+ Ethanedial cation c2h2o2+  
193 H2CS3 thiocarbonic acid h2cs3  
194 C2H3NO Nitrosoethylene c2h3no  
195 NH2CONH2+ Urea cation urea+  
196 NH2CSNH2 Thiourea thiourea  
197 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
198 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
199 HCOOHH2O Formic acid water dimer hcoohh2o  
200 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
201 C2H6O2 1,2-Ethanediol ethdiol  
202 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
203 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
204 CH3COHCH3+ acetone, protonated acetoneh+  
205 C3H7SH 1-Propanethiol prsh  
206 CH3CHSHCH3 2-Propanethiol isoprsh  
207 CH3SCH2CH3 Ethane, (methylthio)- etsme  
208 H2OCH3OCH3 water dimethylether dimer h2och3och3  
209 Na2F2 Sodium Fluoride Dimer na2f2  
210 Na2Cl2 Disodium dichloride na2cl2  
211 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
212 AlF2Cl Aluminum chloride difluoride alclf2  
213 AlFCl2 Aluminum dichloride fluoride alcl2f  
214 AlCl3 Aluminum trichloride alcl3  
215 AlBr3 Aluminum Bromide albr3  
216 ClO3 Chlorine trioxide clo3  
217 BrO3- Bromate anion bro3-  
218 CF3 Trifluoromethyl radical cf3  
219 CCl3- Trichloromethyl anion ccl3-  
220 SbF3 Antimony Trifluoride sbf3  
221 SbCl3 Antimony Trichloride sbcl3  
222 AsBr3 Arsenic tribromide asbr3  
223 NI3 Nitrogen triiodide ni3  
224 PI3 Phosphorus triiodide pi3  
225 IF3 iodone trifluoride if3  
226 CHF2I difluoroiodomethane chf2i  
227 CHFClI fluorochloroiodomethane chfcli  
228 CHCl2I dichloroiodomethane chcl2i  
229 CHI3 Iodoform chi3  
230 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
231 C2H2Br2 1,1-dibromoethene c2h2br2  
232 CH2FCHO Fluoroacetaldehyde ch2fcho  
233 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
234 CH2CFCH3 2-fluoropropene 2fpro  
235 C3H9O+ trimethyl oxonium cation c3h9o+  
236 C5H6 3-Penten-1-yne, (Z)- c1574409  
237 C5H7 1,3-pentadienyl radical pdyl  
238 C5H8 1,2-Pentadiene c591957  
239 C5H8 2,3-Pentadiene c591968  
240 CH3CCCH2CH3 2-Pentyne 2pentyne  
241 C5H10 1-Butene, 2-methyl- c563462  
242 C5H10 2-Butene, 2-methyl- c513359  
243 C5H10 2-Pentene, (E)- c646048  
244 C5H10 Cyclopentane c287923  
245 C5H11 2-Methylbut-2-yl radical c4348350  
246 C5H12 Pentane pentane  
247 C5H12 Propane, 2,2-dimethyl- neopentane  
248 C2H3N3 1H-1,2,4-Triazole c288880  
249 C3H4N2 1H-Pyrazole 1hpyraz  
250 C4H5N 2H-pyrrole pyrrole2  
251 C4H5N 3H-pyrrole pyrrole3  
252 C4H5N Cyclopropanecarbonitrile c5500210  
253 CH2CHCH2CN Allylcyanide ch2chch2cn  
254 C3H6N2 3-Aminopropionitrile c151188  
255 C5H8 Spiropentane c157404  
256 C4H9N Cyclobutylamine cbam  
257 C3H10N2 1,2-Diaminopropane diampr12  
258 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
259 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
260 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
261 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
262 CaCO3 Calcium Carbonate caco3  
263 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
264 CH3C(O)OO acetyl peroxy radical ch3coo2  
265 C4H4O+ Furan cation furan+  
266 C3H4O2 2-Propenoic acid propenoic2  
267 CH2CHCONH2 Acrylamide c79061  
268 CH5N3S Hydrazinecarbothioamide c79196  
269 C4H6O Furan, 2,3-dihydro- furan23h  
270 C4H6S Thiophene, 2,3-dihydro- thiop23h  
271 C2H6N2O Urea, methyl- c598505  
272 C3H7NO Propanamide propanam  
273 C2H3OC2H5 Ethene, ethoxy- c109922  
274 C4H8O Furan, tetrahydro- thf  
275 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
276 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
277 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
278 C3H8O2 Methane, dimethoxy- c109875  
279 C3H8O2 Propylene glycol c57556  
280 C3H8S2 1,3-Propanedithiol c109808  
281 C4H10O 2-Butanol, (.+/-.)- butanol2  
282 C4H10O Propane, 2-methoxy- c598538  
283 C4H10O+ 1-Butanol cation butanol1+  
284 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
285 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
286 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
287 FNO3 Fluorine nitrate fno3  
288 TiCl4 Titanium tetrachloride ticl4  
289 SO2Cl2 Sulfuryl chloride so2cl2  
290 F3NO Nitrogen trifluoride oxide f3no  
291 Cl3PO Phosphoryl chloride pcl3o  
292 CF4 Carbon tetrafluoride cf4  
293 SiF4 Silicon tetrafluoride sif4  
294 CCl4+ Carbon tetrachloride cation ccl4+  
295 SiCl4 Silane, tetrachloro- sicl4  
296 CF3I trifluoroiodomethane cf3i  
297 CCl3I trichloroiodomethane ccl3i  
298 CFClBrI fluorochlorobromoiodomethane cfclbri  
299 CF2I2 difluorodiiodomethane cf2i2  
300 CCl2I2 dichlorodiiodomethane ccl2i2  
301 CBr3I tribromoiododmethane cbr3i  
302 CI4 tetraiodomethane ci4  
303 SiI4 silicon tetraiodide sii4  
304 CHClCCl2 Trichloroethylene chclccl2  
305 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
306 HSO3F Fluorosulfonic acid hso3f  
307 CHClCCHCl 1,3-dichloroallene chclcchcl  
308 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
309 NH3BCl3 Amminetrichloroboron nh3bcl3  
310 C3H5ClO Oxirane, (chloromethyl)- c106898  
311 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
312 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
313 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
314 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
315 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
316 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
317 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
318 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
319 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
320 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
321 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
322 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
323 C4H9F 1-fluorobutane butaf1  
324 CH3CHFCH2CH3 2-fluorobutane butaf2  
325 XeF4 Xenon tetrafluoride xef4  
326 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
327 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
328 C6H5 phenyl phenyl  
329 C6H6 2,4-Hexadiyne hexadiyne  
330 C6H6 3,4-Dimethylenecyclobutene cb34m  
331 C6H6+ Benzene cation c6h6+  
332 C6H8 (E)-hexa-1,3,5-triene c821078  
333 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
334 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
335 C6H8 1,3-Cyclohexadiene cyhexadiene13  
336 C6H8 1,4-Cyclohexadiene cyhexadiene14  
337 C6H8 3-Methylenecyclopentene c930267  
338 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
339 C6H10 1,3-Hexadiene, (E)- hexdi13e  
340 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
341 C6H10 1,4-Hexadiene, (E)- hexdi14t  
342 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
343 C6H10 1-Butyne, 3,3-dimethyl- c917920  
344 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
345 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
346 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
347 C6H10 2-Hexyne c764352  
348 C6H10 Cyclopentene, 1-methyl- c693890  
349 C6H10 Cyclopentene, 3-methyl- c1120623  
350 C6H10 Cyclopentene, 4-methyl- c1759815  
351 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
352 C6H12 (E)-3-methylpent-2-ene c616126  
353 C6H12 (Z)-3-methylpent-2-ene c922623  
354 C6H12 2,3-dimethyl-but-2-ene tmeet  
355 C6H12 3-methylenepentane c760214  
356 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
357 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
358 C6H12 Cyclopentane, methyl- c96377  
359 C6H12 Ethylcyclobutane c4806615  
360 C6H14 Butane, 2,2-dimethyl- buta22  
361 C6H14 Hexane hexane  
362 C6H14 Pentane, 2-methyl- penta2  
363 C6H14 Pentane, 3-methyl- penta3  
364 C4N2 2-Butynedinitrile c4n2  
365 C3H3N3 1,3,5-Triazine triazine135  
366 CH3N5 5-Aminotetrazole c4418615  
367 C4H4N2 1,3-Diazine diazine13  
368 C4H4N2 Pyridazine pyridazine  
369 C4H4N2 Succinonitrile c110612  
370 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
371 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
372 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
373 C5H5N E-2,4-pentadienenitrile bdcn  
374 C4H6N2 1H-Imidazole, 2-methyl- c693981  
375 C5H7N (E)-2-Pentenenitrile c26294984  
376 C5H7N (E)-3-Pentenenitrile c16529661  
377 C5H7N (Z)-2-Pentenenitrile c25899507  
378 C5H7N 1H-Pyrrole, 1-methyl- c96548  
379 C5H7N Cyclobutanecarbonitrile c4426113  
380 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
381 C5H9N Butanenitrile, 2-methyl- c18936179  
382 C5H11N Cyclopentanamine cypentam  
383 C4H12N2 1,2-Butanediamine c4426486  
384 C4H12N2 2-Methyl-1,2-propanediamine c811938  
385 Li2CO3 Lithium Carbonate li2co3  
386 N2O4 Dinitrogen tetroxide n2o4  
387 C4H4O2 2(5H)-Furanone furanone  
388 C4H4O2 2-Oxetanone, 4-methylene- c674828  
389 C2H4N2O2 Oxalamide oxalamide  
390 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
391 C3H4S3 1,3-Dithiolane-2-thione c822388  
392 C4H5NO 3-Methylisoxazole isox3m  
393 C4H5NO Isoxazole, 5-methyl- c5765446  
394 C4H5NS 4-Methylthiazole c693958  
395 C5H6S Thiophene, 2-methyl- c554143  
396 C5H6S Thiophene, 3-methyl- c616444  
397 C4H6O2 2-Propenoic acid, methyl ester c96333  
398 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
399 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
400 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
401 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
402 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
403 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
404 CH6N4S Carbonothioic dihydrazide thiacarb  
405 C2H6N2O2 (E)-Azodioxymethane c37765154  
406 C2H6N2O2 Dimethylnitroamine c4164287  
407 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
408 C4H7NO Methacrylamide c79390  
409 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
410 HCONH2CN2H4 formamide aminomethanimine dimer d13  
411 CH3CH(CH3)ONO Isopropyl nitrite c541424  
412 NH2COOC2H5 Urethane urethane  
413 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
414 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
415 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
416 NH2CONHC2H5 Urea, ethyl- c625525  
417 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
418 C4H8O2 1,4-Dioxane dioxan14  
419 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
420 C4H8OS s-Ethyl thioacetate c625605  
421 C3H8O3 1,2,3-Propanetriol glycerin  
422 C3H8O2S (Methylsulfonyl)ethane c594434  
423 C4H9NO Butanamide c541355  
424 C4H9NO Propanamide, 2-methyl- c563837  
425 C5H10O 2-Butanone, 3-methyl- c563804  
426 C5H10O 2-Pentanone mpk  
427 C5H10O Cyclopentanol c96413  
428 C5H10O Oxetane, 3,3-dimethyl- c6921353  
429 C5H10O Pentanal pal  
430 C5H10S 3-Ethylthio-1-propene c5296628  
431 C5H10S Cyclopentanethiol c1679078  
432 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
433 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
434 C4H10O2 1,1-Dimethoxyethane c534156  
435 C4H10O2 1,3-Butanediol budiol13  
436 C4H10O2 1,4-Butanediol budiol14  
437 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
438 C4H10OS Diethyl sulfoxide c70291  
439 C4H10S2 1,4-Butanedithiol budisl14  
440 C4H11NO Diethylhydroxylamine c3710847  
441 C5H12O 1-Butanol, 2-methyl- c137326  
442 C5H12O 1-Butanol, 3-methyl- c123513  
443 C5H12O 1-Pentanol pentanol1  
444 C5H12O 2-Butanol, 3-methyl- c598754  
445 C5H12O 2-Pentanol peol2  
446 C5H12O Butane, 1-methoxy- meobu  
447 C5H12O Propane, 1-ethoxy- proet  
448 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
449 C5H12S 1-Butanethiol, 2-methyl- c1878188  
450 C5H12S 1-Butanethiol, 3-methyl- c541311  
451 C5H12S 1-Pentanethiol c110667  
452 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
453 C5H12S 2-Butanethiol, 2-methyl- c1679090  
454 C5H12S 2-Butanethiol, 3-methyl- c2084186  
455 C5H12S Butane, 1-(methylthio)- c628295  
456 C5H12S Ethyl propyl sulfide c4110503  
457 C5H12S Propane, 2-(ethylthio)- c5145993  
458 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
459 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
460 B2F4 Diboron tetrafluoride b2f4  
461 C2F4 Tetrafluoroethylene c2f4  
462 C2F4+ Tetrafluoroethylene cation c2f4+  
463 C2FCl3 fluorotrichloroethene c2fcl3  
464 C2Cl4 Tetrachloroethylene c2cl4  
465 PCl5 Phosphorus pentachloride pcl5  
466 SbCl5 Antimony pentachloride sbcl5  
467 IF5 pentafluoroiodine if5  
468 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
469 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
470 C4H8Cl2 1,4-Dichlorobutane c110565  
471 C4H8Cl2 Butane, 1,2-dichloro- c616217  
472 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
473 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
474 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
475 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
476 C7H8 cycloheptatriene cht  
477 C7H8 Quadricyclane qucy  
478 C7H16 2-methylhexane 2mhex  
479 C7H16 3-methylhexane hex3m  
480 C6H7N 2-Methylpyridine mp  
481 N2O5 Dinitrogen pentoxide n2o5  
482 C5H5NO 2(1H)-Pyridinone c72762006  
483 C5H5NO 2(3H)-Pyridinone c9000048  
484 C5H5NO 2(5H)-Pyridinone c9000037  
485 C5H5NO 2-Pyridinol c109104  
486 C5H5NO 3(2H)-Pyridinone c9000004  
487 C5H5NO 3(4H)-Pyridinone c9000026  
488 C5H5NO 3(6H)-Pyridinone c9000015  
489 C5H5NO 3-Pyridinol c109002  
490 C5H5NO 4(1H)-Pryidinone c9000060  
491 C5H5NO 4(3H)-Pryidinone c9000059  
492 C5H5NO 4-Pyridinol c626642  
493 C6H6O 2,4-Cyclohexadienone c24599573  
494 C6H5SH Benzenethiol phsh  
495 C4H8O2S Sulfolane sulfolane  
496 CH(C2H3)3 trivinyl methane tvm  
497 C6H12O hexanal c6h12o  
498 CF3COCl trifluoroacetyl chloride cf3cocl  
499 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
500 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
501 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
502 CCl3CHCl2 pentachloroethane ccl3chcl2  
503 C8H8 cyclooctatetraene cot  
504 CH3C6H4CH3 meta-xylene mxylene  
505 CH3C6H4CH3 paraxylene pxylene  
506 C8H18 Octane c8h18  
507 C6H5CN phenyl cyanide phcn  
508 C4O4-- squarate dianion c4o4--  
509 C4H4N2O2 Uracil uracil  
510 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
511 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
512 IF7 Iodine heptafluoride if7  
513 C6H4F2 metadifluorobenzene mdfb  
514 C10H16 adamantane adamantane  
515 Fe(CO)5 Iron pentacarbonyl ipc  
516 Fe(C5H5)2 ferrocene fecp2  
517 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
518 C12H8 Acenaphthylene acenaph  
519 C14H10 Phenanthrene phenanthrene  
520 C18H12 Tetracene tetracene  
521 C24H12 Coronene coronene