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List of which calculations are completed at CCSD(T) /aug-cc-pVDZ

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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 cation 2SKh
11 HeH+ Helium hydride cation 1ΣC∞v
12 He2+ helium diatomic cation 2ΣuD∞h
13 Li Lithium atom 2SKh
14 Li- Lithium atom anion 1SKh
15 Li+ Lithium atom cation 1SKh
16 Na Sodium atom 2SKh
17 Na- Sodium atom anion 1SKh
18 LiH Lithium Hydride 1ΣC∞v
19 LiH- lithium hydride anion 2ΣC∞v
20 LiH+ lithium hydride cation 2ΣC∞v
21 NaH sodium hydride 1ΣC∞v
22 NaH- sodium hydride anion 2ΣC∞v
23 NaH+ sodium hydride cation 2ΣC∞v
24 Be Beryllium atom 1SKh
25 Be- Beryllium atom anion 2PKh
26 Be+ Beryllium atom cation 2SKh
27 Mg Magnesium atom 1SKh
28 Mg- Magnesium atom anion 2PKh
29 Mg+ Magnesium atom cation 2SKh
30 BeH beryllium monohydride 2ΣC∞v
31 BeH- berylium monohydride anion 1ΣC∞v
32 BeH+ beryllium monohydride cation 1ΣC∞v
33 MgH magnesium monohydride 2ΣC∞v
34 MgH- magnesium monohydride anion 1ΣC∞v
35 MgH+ magnesium monohydride cation 1ΣC∞v
36 TiH Titanium monohydride 4ΦC∞v
37 ZnH+ Zinc, protonated   
38 BeH2 beryllium dihydride 1ΣgD∞h
39 BeH2+ Beryllium dihydride cation 2ΣC∞v
40 BeH2+ Beryllium dihydride cation 2ΣuD∞h
41 BeH2+ Beryllium dihydride cation   
42 MgH2 magnesium dihydride 1ΣgD∞h
43 B Boron atom 2PKh
44 B Boron atom 4PKh
45 B- Boron atom anion 3PKh
46 B+ Boron atom cation 1SKh
47 Al Aluminum atom 2PKh
48 Al- Aluminum atom anion 3PKh
49 Al+ Aluminum atom cation 1SKh
50 Sc Scandium atom 2DKh
51 Sc+ Scandium cation 3DKh
52 Ga Gallium atom 2P 
53 Ga- Gallium atom anion 3POh
54 Ga+ Gallium atom cation 1S 
55 BH Boron monohydride 1ΣC∞v
56 BH Boron monohydride 3ΠC∞v
57 BH- boron monohydride anion 2ΠC∞v
58 BH- boron monohydride anion 4ΣC∞v
59 BH+ boron monohydride cation 2ΣC∞v
60 AlH- aluminum monohydride anion 2ΠC∞v
61 AlH+ aluminum monohydride cation 2ΣC∞v
62 ScH Scandium monohydride 1ΣC∞v
63 ScH+ Scandium monohydride cation 2ΣC∞v
64 GaH Gallium monohydride 1ΣC∞v
65 GaH+ Gallium monohydride cation 2ΣC∞v
66 BH2- boron dihydride anion 3B1C2v
67 BH2- boron dihydride anion 1A1C2v
68 BH2+ Boron dihydride cation 1ΣgD∞h
69 AlH2- aluminum dihydride anion 1A1C2v
70 AlH2+ aluminum dihydride cation 1ΣgD∞h
71 BH3 boron trihydride 1A1'D3h
72 BH3- boron trihydride anion 2A2"D3h
73 BH3+ boron trihydride cation 2E'D3h
74 BH3+ boron trihydride cation 2B2C2v
75 BH3+ boron trihydride cation  C2v
76 AlH3 aluminum trihydride 1A1'D3h
77 AlH3- aluminum trihydride anion 2A2"D3h
78 AlH3- aluminum trihydride anion  C3v
79 AlH3+ aluminum trihydride cation 2ED3h
80 AlH3+ aluminum trihydride cation 2A1C2v
81 ScH3 Scandium trihydride 1A1'D3h
82 ScH3 Scandium trihydride 1A1C3v
83 GaH3 Gallium trihydride 1A1'D3h
84 BH4 borohydride 2B2C2v
85 BH4- borohydride anion 1A1Td
86 C Carbon atom 3P0Kh
87 C Carbon atom 3P1Kh
88 C- Carbon atom anion 4SKh
89 C- Carbon atom anion 2DKh
90 C+ Carbon atom cation 2PKh
91 Si Silicon atom 3PKh
92 Si Silicon atom 1SKh
93 Si- Silicon atom anion 4SKh
94 Si+ Silicon atom cation 2PKh
95 Ge Germanium atom 3PKh
96 Ge- Germanium anion 4SKh
97 Ge+ Germanium cation 2PKh
98 CH Methylidyne 2Π1/2C∞v
99 CH Methylidyne 4Σ-C∞v
100 CH- methylidyne anion 3ΣC∞v
101 CH+ Methylidyne cation 1ΣC∞v
102 SiH Silylidyne 2ΠC∞v
103 SiH- silicon monohydride anion 3ΣC∞v
104 SiH+ silicon monohydride cation 1ΣC∞v
105 GeH germylidene 2ΠC∞v
106 GeH+ Germaniun monohyrdide cation 1ΣC∞v
107 CH2 Methylene 3B1C2v
108 CH2 Methylene 3ΣGD∞h
109 CH2 Methylene 1A1C2v
110 CH2- methylene anion 2B1C2v
111 CH2+ methylene cation 2A1C2v
112 CH2+ methylene cation 2ΠD∞h
113 SiH2 silicon dihydride 3B1C2v
114 SiH2- silicon dihydride anion 2B1C2v
115 SiH2+ silicon dihydride cation 2A1C2v
116 GeH2 germylene 1A1C2v
117 GeH2- germylene anion 2B1C2v
118 CH3 Methyl radical 2A1D3h
119 CH3- methyl anion 1A1C3v
120 CH3+ methyl cation 1A1'D3h
121 SiH3 Silyl radical 2A1C3v
122 SiH3- Silyl anion 1A1C3v
123 SiH3+ Silyl cation 1A1'D3h
124 GeH3 Germyl radical 2A1C3v
125 GeH3+ germyl cation 1A1'D3h
126 CD4 methane-d4 1A1Td
127 CH2D2 methane-d2 1A1C2v
128 CH3D methane-d 1A1C3v
129 CH4 Methane 1A1Td
130 CH4- Methane anion 2A1Td
131 CH4- Methane anion 2A1C3v
132 CH4+ Methane cation 2B1C2v
133 CH4+ Methane cation 2T2Td
134 CH4+ Methane cation 2B2D2d
135 CHD3 methane-d3 1A1C3v
136 SiH2D2 silane-d2   
137 SiH4 Silane 1A1Td
138 GeH4 Germane 1A1Td
139 SiH5+ Silane, protonated   
140 N Nitrogen atom 4SKh
141 N- Nitrogen atom anion 3SKh
142 N+ Nitrogen atom cation 3PKh
143 P Phosphorus atom 4SKh
144 P- Phosphorus atom anion 3PKh
145 P+ Phosphorus atom cation 3PKh
146 V Vanadium atom 4FKh
147 V+ Vanadium atom cation 5DKh
148 As Arsenic atomic 4SKh
149 As- Arsenic anion 3PKh
150 As+ Arsenic cation 3PKh
151 NH Imidogen 1Σ+C∞v
152 NH- Imidogen anion 2ΠC∞v
153 NH+ imidogen cation 2ΠC∞v
154 PH phosphorus monohydride 3Σ-C∞v
155 PH phosphorus monohydride 1ΔC∞v
156 PH- phosphorus monohydride anion 2ΠC∞v
157 PH+ phosphorus monohydride cation 2ΠC∞v
158 AsH Arsenic monohydride 3ΣC∞v
159 AsH Arsenic monohydride 1ΣC∞v
160 AsH+ Arsenic monohydride cation 2ΠC∞v
161 NH2 Amino radical 2B1C2v
162 NH2- amino anion 1A1C2v
163 NH2+ Amino cation 3B1C2v
164 NH2+ Amino cation 1A1C2v
165 PH2- Phosphino anion 1A1C2v
166 PH2+ Phosphino cation 1A1C2v
167 AsH2 Arsenic dihydride 2A1C2v
168 AsH2+ Arsenic dihydride cation 1A1C2v
169 NH3 Ammonia 1A1C3v
170 NH3- Ammonia anion 2A1C3v
171 NH3+ ammonia cation 2A2"D3h
172 PH3 Phosphine 1A1C3v
173 PH3+ Phosphine cation 2A1C3v
174 AsH3 Arsine 1A1C3v
175 AsH3+ Arsine cation 2A1C3v
176 AsH4+ Arsonium   
177 NH4 Ammonium radical   
178 NH4+ ammonium cation 1A1Td
179 PH4 Phosphoranyl radical   
180 PH4+ phosphonium cation   
181 O Oxygen atom 3SKh
182 O- Oxygen atom anion 2PKh
183 O+ Oxygen atom cation 4SKh
184 S Sulfur atom 3PKh
185 S Sulfur atom   
186 S- Sulfur atom anion 2PKh
187 S+ Sulfur atom cation 4SKh
188 Se Selenium atom 3PKh
189 Se- Selenium atom anion 2PKh
190 Se+ Selenium atom cation 4SKh
191 OH Hydroxyl radical 2ΠC∞v
192 OH- hydroxide anion 1ΣC∞v
193 OH+ hydoxyl cation 3ΣC∞v
194 OH+ hydoxyl cation 1ΣC∞v
195 HS Mercapto radical 2ΠC∞v
196 HS- mercapto anion 1ΣC∞v
197 HS+ sulfur monohydride cation 3ΣC∞v
198 CrH Chromium hydride 6ΣC∞v
199 CrH+ Chromium hydride cation 5ΣC∞v
200 HSe Selenium monohydride 2ΠC∞v
201 HSe- selenium monohydride anion 1ΣC∞v
202 HSe+ selenium monohydride cation 3ΣC∞v
203 HSe+ selenium monohydride cation 1ΣC∞v
204 H2O Water 1A1C2v
205 H2O- water anion 2A1C2v
206 H2O- water anion 2A'Cs
207 H2O+ water cation 2B1C2v
208 HDO Water-d1 1A1C2v
209 H2S Hydrogen sulfide 1A1C2v
210 H2S- Hydrogen sulfide anion 2A'Cs
211 H2S+ Hydrogen sulfide cation 2B1C2v
212 H2Se Hydrogen selenide 1A1C2v
213 H2Se+ Hydrogen selenide cation 2B1C2v
214 H3O+ hydronium cation 1A1C3v
215 H3S+ Sulfonium cation 1A1C3v
216 H3Se+ Hydrogen Selenide, protonated 1A1C3v
217 F Fluorine atom 2PKh
218 F- Fluorine atom anion 1SKh
219 F+ Fluorine atom cation 3SKh
220 F+ Fluorine atom cation 1DKh
221 Cl Chlorine atom 2PKh
222 Cl- Chlorine atom anion 1SKh
223 Cl+ Chlorine atom cation 3PKh
224 Cl+ Chlorine atom cation 1DKh
225 Br Bromine atom 2PKh
226 Br- Bromine atom anion 1SKh
227 Br+ Bromine atom cation 3PKh
228 DF Hydrofluoric acid-d 1ΣC∞v
229 HF Hydrogen fluoride 1ΣC∞v
230 HF- hydrogen fluoride anion 2ΣC∞v
231 HF+ hydrogen fluoride cation 2ΠC∞v
232 HCl Hydrogen chloride 1ΣC∞v
233 HCl- hydrogen chloride anion 2ΣC∞v
234 HCl+ hydrogen chloride cation 2ΠC∞v
235 HBr hydrogen bromide 1ΣC∞v
236 HBr- hydrogen bromide anion 2ΣC∞v
237 HBr+ hydrogen bromide cation 2ΠC∞v
238 H2Cl+ dihydrogen monochloride cation 1A1C2v
239 H2Br+ protonated hydrogen bromide 2A1C2v
240 Ne Neon atom 1SKh
241 Ne Neon atom   
242 Ne- Neon atom anion 2SKh
243 Ne+ Neon atom cation 2PKh
244 Ar Argon atom 1SKh
245 Ar- Argon atom anion 2SKh
246 Ar+ Argon atom cation 2PKh
247 Kr Krypton atom 1SKh
248 Kr+ Krypton cation 2PKh
249 HeLi+ Helium Lithium cation   
250 NeH neon hydrogen 2ΣC∞v
251 NeH+ neon hydrogen cation 1ΣC∞v
252 ArH+ Argon hydride cation 1ΣC∞v
253 KrH+ Protonated Krypton 1ΣC∞v
254 H2Ar H2 Ar dimer 1ΣC∞v
255 Li2 Lithium diatomic 1ΣgD∞v
256 Li2- lithium diatomic anion 2ΣuD∞h
257 NaLi lithium sodium 1ΣC∞v
258 NaLi- lithium sodium anion 2ΣC∞v
259 NaLi+ lithium sodium cation 2ΣC∞v
260 Na2 Sodium diatomic 1ΣgD∞h
261 Na2- sodium diatomic anion 2ΣuD∞h
262 Na2+ sodium diatomic cation 2ΣgD∞h
263 LiBe Lithium Beryllium 2ΣC∞v
264 LiMg Lithium magnesium 2ΣC∞v
265 NaBe Sodium Beryllium 2ΣC∞v
266 NaMg Sodium Magnesium 2ΣC∞v
267 Be2 Beryllium diatomic 1ΣgD∞h
268 Be2 Beryllium diatomic 3ΠgD∞h
269 Be2- Beryllium diatomic anion 2ΠuD∞h
270 Be2+ Beryllium diatomic cation 2ΣuD∞h
271 BeMg Beryllium Magnesium 1ΣC∞v
272 Mg2 Magnesium diatomic 1ΣgD∞h
273 Mg2- magnesium diatomic anion 2ΠUD∞h
274 Mg2+ magnesium diatomic cation 2ΣuD∞h
275 LiB Lithium boride 3ΠC∞v
276 LiAl Lithium Aluminum   
277 NaAl Sodium aluminum 1ΣC∞v
278 BeB Beryllium monoboride 2ΠC∞v
279 B2 Boron diatomic 3ΣgD∞h
280 B2 Boron diatomic 1ΣgD∞h
281 B2 Boron diatomic 5ΣuD∞h
282 B2- Boron diatomic anion 4ΣgD∞h
283 B2+ Boron diatomic cation 2ΠD∞h
284 BAl Boron Aluminum 3ΣC∞v
285 Al2 Aluminum diatomic 3ΣgD∞h
286 Al2 Aluminum diatomic 1ΣgD∞h
287 Al2- aluminum diatomic anion 4ΣgD∞h
288 Al2+ aluminum diatomic cation 2ΣgD∞h
289 BGa Boron Gallium 3ΣC∞v
290 AlGa Aluminum Gallium 3ΣC∞v
291 AlGa Aluminum Gallium 1ΣC∞v
292 Ga2 Gallium diatomic 3Piu 
293 HBBH Diborane(2) 3ΣGD∞h
294 LiBH4 Lithium borohydride 1A1C3v
295 B2H4 Diborane(4) D2d 1A1D2d
296 HBHHBH Diborane(4) C2V 1A1C2v
297 B2H6 Diborane 1AgD2h
298 B2H6+ Diborane cation   
299 Al2H6 dialane 1AGD2h
300 Ga2H6 digallane 1AGD2h
301 LiC Lithium Carbide 4ΣC∞v
302 BeC Beryllium Carbide 3Σ-C∞v
303 BeC Beryllium Carbide   
304 BC boron monocarbide 4Σ-C∞v
305 BC boron monocarbide 2ΠC∞v
306 BC- boron monocarbide anion 3ΠuC∞v
307 BC- boron monocarbide anion 1Σg+C∞v
308 BC+ boron monocarbide cation 3ΣC∞v
309 BC+ boron monocarbide cation 1ΣC∞v
310 AlC Aluminum carbide 4ΣC∞v
311 BSi Boron silicide 4ΣC∞v
312 BSi Boron silicide 2ΣC∞v
313 C2 Carbon diatomic 1Σg+D∞h
314 C2 Carbon diatomic 3ΠuD∞h
315 C2- carbon diatomic anion 2ΣgD∞h
316 C2+ carbon diatomic cation 4ΣgD∞h
317 C2+ carbon diatomic cation 2ΠD∞h
318 SiC silicon monocarbide 3ΣC∞v
319 SiC silicon monocarbide 1ΣC∞v
320 SiC- silicon monocarbide anion 2ΣgC∞v
321 Si2 Silicon diatomic 3ΣgD∞h
322 Si2 Silicon diatomic 1ΣgD∞h
323 Si2- silcon diatomic anion 2ΣgD∞h
324 Si2+ silcon diatomic cation 2ΠD∞h
325 GeC Germanium monocarbide 1ΣC∞v
326 GeC Germanium monocarbide   
327 SiGe Silicon Germanium   
328 Ge2 Germanium diatomic 3ΣgD∞h
329 C2H Ethynyl radical 2ΣC∞v
330 C2H- Ethynyl anion 1ΣC∞v
331 C2H+ Ethynyl cation 3ΠC∞v
332 C2H+ Ethynyl cation 1ΣC∞v
333 C2H2 Acetylene 1ΣgD∞h
334 C2H2+ acetylene cation 2ΠuD∞h
335 C2H2+ acetylene cation   
336 CCH2 vinylidene 1A1C2v
337 CCH2 vinylidene 3B2C2v
338 H2CC- vinylidene anion   
339 HCCH- acetylene anion   
340 HCCH- acetylene anion   
341 Si2H2 disilyne   
342 Si2H2 disilyne   
343 Si2H2 disilyne   
344 Si2H2 disilyne   
345 CH3Li methyl lithium 1A1C3v
346 CH2BH methyleneborane 1A1C2v
347 C2H3 vinyl 2A'Cs
348 C2H3- vinyl anion 1A'Cs
349 C2H3+ vinyl cation 1A1C2V bridging H
350 C2H3+ vinyl cation 1A1C2V HCCH2
351 C2H4 Ethylene 1AgD2h
352 C2H4- Ethylene anion 2AgC2h
353 C2H4+ Ethylene cation 2B3uD2h
354 C2H4+ Ethylene cation 2B3D2
355 CH3CH methylmethylene 3A"Cs
356 CH2SiH2 silaethylene 1A1C2v
357 Si2H4 Disilene   
358 Si2H4 Disilene   
359 Si2H4 Disilene   
360 CH3BH2 methylborane 1A'Cs
361 C2H5 Ethyl radical 2A'Cs
362 C2H5- Ethyl anion 1A'Cs
363 C2H5+ Ethyl cation 1A1C2v
364 C2H6 Ethane 1A1gD3d
365 C2H6 Ethane 1A1'D3h
366 C2H6+ ethane cation 2BgC2h
367 Si2H6 disilane 1EuD3d
368 GeH3CH3 methyl germane 1A1C3v
369 C2H7+ Ethane, protonated 1AC2
370 LiN Lithium Nitride 3ΣC∞v
371 LiN Lithium Nitride 1ΣC∞v
372 LiN+ Lithium Nitride cation 4ΣC∞v
373 LiP Lithium monophosphide   
374 LiP Lithium monophosphide   
375 BeN Beryllium mononitride 4ΣC∞v
376 BeN Beryllium mononitride 2ΠC∞v
377 BeN- Beryllium mononitride anion 1ΣC∞v
378 BeN+ Beryllium mononitride cation 3ΣC∞v
379 BeN+ Beryllium mononitride cation 1ΣC∞v
380 MgN Magnesium Nitride   
381 MgN Magnesium Nitride   
382 BN- boron nitride anion 2ΣC∞v
383 AlN- aluminum mononitride anion 2ΣC∞v
384 AlN+ aluminum mononitride cation 2ΠC∞v
385 BP Boron monophosphide 3ΠC∞v
386 BP Boron monophosphide 1ΣC∞v
387 AlP Aluminum monophosphide 3ΣC∞v
388 AlP Aluminum monophosphide 3ΠC∞v
389 AlP Aluminum monophosphide 1ΣC∞v
390 GaN Gallium mononitride 3ΠC∞v
391 GaN Gallium mononitride 1ΣC∞v
392 GaP Gallium monophosphide 3ΣC∞v
393 GaP Gallium monophosphide 1ΣC∞v
394 GaAs Gallium arsenide 3Π 
395 GaAs Gallium arsenide 1Σ 
396 BN boron nitride 3ΠC∞v
397 BN boron nitride 1ΣC∞v
398 BN+ boron nitride cation 2ΠC∞v
399 AlN Aluminum nitride 3ΠiC∞v
400 CN Cyano radical 2ΣC∞v
401 CN- cyanide anion 1ΣC∞v
402 CN+ Cyano cation 1ΣC∞v
403 CP- carbon monophosphide anion 1ΣC∞v
404 CP+ carbon monophosphide cation 3ΣC∞v
405 CP+ carbon monophosphide cation 1ΣC∞v
406 SiN- silicon mononitride anion 1ΣC∞v
407 SiN+ silicon mononitride cation 3ΠC∞v
408 SiP Silicon monophosphide 2ΠC∞v
409 SiP- Silicon monophosphide anion 1ΣC∞v
410 SiP+ Silicon monophosphide cation 3ΣC∞v
411 SiP+ Silicon monophosphide cation 1ΣC∞v
412 N2 Nitrogen diatomic 1ΣgD∞h
413 N2 Nitrogen diatomic   
414 N2- nitrogen diatomic anion 2ΠgD∞h
415 N2+ diatomic nitrogen cation 2ΣgD∞h
416 PN Phosphorus mononitride 1ΣC∞v
417 PN- phosphorus nitride anion 2ΠC∞v
418 PN+ phosphorus nitride cation 2ΠC∞v
419 P2 Phosphorus diatomic 1ΣgD∞h
420 P2- phosphorus diatomic anion 2ΠgD∞h
421 P2+ phosphorus diatomic cation 2ΠUD∞h
422 AsN Arsenic mononitride 1ΣC∞v
423 AsP Arsenic monophosphide 1ΣC∞v
424 As2 Arsenic diatomic 1ΣgD∞h
425 HNB hydrogen nitrogen boron 2ΣC∞v
426 HCN Hydrogen cyanide 1ΣC∞v
427 HCN- Hydrogen cyanide anion 2A'Cs
428 HCN+ hydrogen cyanide cation 2ΠC∞v
429 HNC+ hydrogen isocyanide cation   
430 HCP+ Phosphaethyne cation   
431 NNH+ Dinitrogen monohydride cation 1ΣC∞v
432 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
433 LiNH2 lithium amide   
434 HBNH Boranimine 1ΣC∞v
435 CNH2 Aminomethylidyne radical 2B2C2v
436 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
437 H2CN Dihydrogen cyanide radical 2B2C2v
438 H2CN+ hydrocyanonium cation 1A1C2v
439 HCNH methyleneazane 2A'CS cis
440 HCNH methyleneazane 2A'CS trans
441 HCNH+ N-protonated HCN 1ΣC∞v
442 H2NN Isodiazene   
443 N2H2 (E)-diazene 1AgC2h
444 N2H2 (Z)-Diazene 1A1C2v
445 N2H2+ trans-diazene cation 2AGC2h
446 CH2NH Methanimine 1A'Cs
447 CH2NH+ Methanimine cation   
448 CHNH2 aminomethylene   
449 CHNH2+ Aminocarbene cation   
450 CH2PH Phosphaethene 1A'Cs
451 BH2NH2 Boranamine   
452 CH2NH2+ methyleneamine cation 1A1C2v
453 N2H4 Hydrazine 1AC2
454 N2H4+ hydrazine cation 2AGC2h
455 CH3NH2 methyl amine 1A'Cs
456 CH3NH2+ methyl amine cation 2A'Cs
457 SiH3NH2 Silane, amino   
458 N2H5+ protonated hydrazine 1A'Cs
459 BH3PH3 borane phosphine   
460 BH3NH3 borane ammonia 1A1C3v
461 CH3NH3 methyl ammonium radical 2A1C3v
462 CH3NH3+ protonated methylamine 1A1C3v
463 CH3PH3+ methyl phosphine, protonated 1A1C3v
464 NH3NH3 Ammonia Dimer 1AgC2h
465 NH3NH3 Ammonia Dimer 1A'Cs
466 N2H7+ ammonia ammonium dimer   
467 LiO lithium oxide 2ΣC∞v
468 LiO- lithium oxide anion 3ΣC∞v
469 LiO+ lithium oxide cation 3ΣC∞v
470 LiO+ lithium oxide cation 1ΣC∞v
471 LiS Lithium monosulfide 2ΠC∞v
472 LiS+ Lithium sulfide cation 3ΣC∞v
473 NaO sodium monoxide 2ΣC∞v
474 NaO- sodium oxide anion 1ΣC∞v
475 NaO+ sodium oxide cation 3ΣC∞v
476 NaS Sodium sulfide 2ΠC∞v
477 LiSe Lithium monoselenide   
478 BeO beryllium oxide 1ΣC∞v
479 BeO- Beryllium monoxide anion 2ΣC∞v
480 BeO+ Beryllium monoxide cation 2ΠC∞v
481 BeS beryllium sulfide 1ΣC∞v
482 MgO+ magnesium oxide cation 2ΠC∞v
483 MgS magnesium sulfide 1ΣC∞v
484 MgS- magnesium sulfide anion 2ΣC∞v
485 MgS+ magnesium sulfide cation 2ΠC∞v
486 ZnS Zinc sulfide 1Σ+C∞v
487 BeS- Beryllium monosulfide anion 2ΣC∞v
488 BeS+ Beryllium monosulfide cation 2ΠC∞v
489 BO boron monoxide 2ΣC∞v
490 BO- boron monoxide anion 1ΣC∞v
491 AlO- Aluminum monoxide anion 1ΣC∞v
492 AlO+ aluminum monoxide cation 1ΣC∞v
493 BS- boron monosulfide anion 1ΣC∞v
494 BS+ boron monosulfide cation 1ΣC∞v
495 AlS- aluminum monosulfide anion 1ΣC∞v
496 AlS+ aluminum monosulfide cation 1ΣC∞v
497 ScO Scandium monoxide 2ΣC∞v
498 GaO Gallium monoxide 2ΣC∞v
499 GaS Gallium monosulfide   
500 BO+ boron monoxide cation 1ΣC∞v
501 CO Carbon monoxide 1ΣC∞v
502 CO Carbon monoxide 3ΠC∞v
503 CO- carbon monoxide anion 2ΠC∞v
504 CO+ carbon monoxide cation 2ΣC∞v
505 CS- carbon monosulfide anion 2ΠC∞v
506 CS+ carbon monosulfide cation 2ΣC∞v
507 SiO Silicon monoxide 1ΣC∞v
508 SiO- silicon monoxide anion 2ΠC∞v
509 SiO+ silicon monoxide cation 2ΣC∞v
510 SiS silicon monosulfide 1ΣC∞v
511 SiS- silicon monosulfide anion 2ΠC∞v
512 SiS+ silicon monosulfide cation 2ΣC∞v
513 TiO Titanium monoxide 3ΔC∞v
514 CSe Carbon monoselenide 1ΣC∞v
515 CSe- Carbon monoselenide anion 2ΠC∞v
516 CSe+ Carbon monoselenide cation 2ΣC∞v
517 GeO Germanium monoxide 1ΣC∞v
518 GeO+ Germanium monoxide cation 2ΣC∞v
519 GeS Germanium monosulfide 1ΣC∞v
520 SiSe Silicon Monoselenide   
521 SiSe+ Silicon Monoselenide cation   
522 GeSe Germanium monoselenide   
523 NO Nitric oxide 2ΠC∞v
524 NO- nitric oxide anion 3ΣC∞v
525 NO- nitric oxide anion 1ΔC∞v
526 NO+ nitric oxide cation 1ΣC∞v
527 NS Mononitrogen monosulfide 2ΠC∞v
528 NS- nitrogen sulfide anion 3ΣC∞v
529 NS- nitrogen sulfide anion 1ΣC∞v
530 NS+ nitrogen sulfide cation 1ΣC∞v
531 PO- phosphorus monoxide anion 3ΣC∞v
532 PO+ phosphorus monoxide cation 1ΣC∞v
533 PS phosphorus sulfide 2ΣC∞v
534 PS- phosphorus monosulfide anion 3ΣC∞v
535 PS- phosphorus monosulfide anion 1ΣC∞v
536 PS+ phosphorus monosulfide cation 1ΣC∞v
537 VO Vanadium monoxide 4Σ- 
538 AsO Arsenic monoxide 2ΠC∞v
539 NSe Nitrogen monoselenide 2ΠC∞v
540 AsS Arsenic monosulfide 2ΠC∞v
541 PSe Phosphorus monoselenide 2ΠC∞v
542 AsSe Arsenic monoselenide 2ΠC∞v
543 O2 Oxygen diatomic 3ΣgD∞h
544 O2 Oxygen diatomic 1ΔgD∞h
545 O2- oxygen diatomic anion 2ΠD∞h
546 O2-- dioxygen dianion   
547 O2+ diatomic oxygen cation 2ΠgD∞h
548 SO Sulfur monoxide 3ΣC∞v
549 SO Sulfur monoxide 1ΣC∞v
550 SO- sulfur monoxide anion 2ΠC∞v
551 SO+ sulfur monoxide cation 2ΠC∞v
552 S2 Sulfur diatomic 3ΣgD∞h
553 S2 Sulfur diatomic 1ΣD∞h
554 S2- sulfur diatomic anion 2ΠD∞h
555 S2+ sulfur diatomic cation 2ΠD∞h
556 SeO Selenium monoxide 3ΣC∞v
557 SeO Selenium monoxide 1?C∞v
558 SeO- selenium monoxide anion 2ΠC∞v
559 SeO+ selenium monoxide cation 2ΠC∞v
560 SeS Selenium monosulfide 3ΣC∞v
561 SeS- selenium monosulfide anion 2ΠC∞v
562 SeS+ selenium monosulfide cation 2ΠC∞v
563 Se2 Selenium diatomic 3ΣgD∞h
564 Se2 Selenium diatomic 1Σg+D∞h
565 Se2- selenium diatomic anion 2ΠD∞h
566 Se2+ selenium diatomic cation 2ΠgD∞h
567 LiOH lithium hydroxide 1ΣC∞v
568 BeOH beryllium monohydroxide 2A'Cs
569 BeOH beryllium monohydroxide 2ΣC∞v
570 HBO Boron hydride oxide 1ΣC∞v
571 HBS hydrogen boron sulfide 1ΣC∞v
572 COH Hydroxymethylidyne   
573 COH+ Carbon Monoxide, protonated 1ΣC∞v
574 HCO Formyl radical 2A'Cs
575 HCO- formyl anion 1A'Cs
576 HCO+ Formyl cation 1ΣC∞v
577 HCS- Thioformyl anion 1A'Cs
578 HCS+ Thioformyl cation 1ΣC∞v
579 HNO Nitrosyl hydride 1A'Cs
580 HNO- Nitrosyl hydride anion 2A"Cs
581 HNO+ Nitrosyl hydride cation 2A'Cs
582 NOH Hydroxyimidogen 3A"Cs
583 NOH+ O-protonated nitric oxide 2A'Cs
584 HNS Sulfur imide 1A'Cs
585 HNS- Sulfur imide anion 2ACs
586 HO2 Hydroperoxy radical 2A"Cs
587 HO2- Hydroperoxy anion 1A'Cs
588 HO2+ Hydroperoxy cation 3A"Cs
589 HO2+ Hydroperoxy cation 1A'Cs
590 HSO+ Sulfur Monoxide, S-protonated   
591 SOH Sulfur Hydroxide   
592 SOH+ Sulfur Monoxide, protonated   
593 HS2 Thiosulfeno radical 2A"Cs
594 H2CO Formaldehyde 1A1C2v
595 H2CO- formaldehyde anion 2A'Cs
596 H2CO- formaldehyde anion   
597 H2CO+ formaldehyde cation 2B2C2v
598 HOCH hydroxycarbene 1A'CS trans
599 HOCH hydroxycarbene 1A'CS cis
600 H2CS Thioformaldehyde 1A1C2v
601 H2CS- thioformaldehyde anion   
602 H2CS- thioformaldehyde anion   
603 H2CS+ thioformaldehyde cation 2B2C2v
604 H2CSe Selenoformaldehyde   
605 H2NO nitroxide 2B1C2v
606 H2NO nitroxide 2A'Cs
607 H2O2 Hydrogen peroxide 1AC2
608 H2O2 Hydrogen peroxide 1AgC2h
609 H2O2+ Hydrogen peroxide cation 2BgC2h
610 H2O2+ Hydrogen peroxide cation 2A1C2v
611 H2OO water oxide   
612 HOSH hydrogen thioperoxide   
613 H2S2 Disulfane 1AC2
614 H2S2+ hydrogen disulfide cation 2BgC2h
615 H2Se2 hydrogen diselenide   
616 CH2OH Hydroxymethyl radical 2AC1
617 CH2OH+ hydroxymethyl cation 1A'Cs
618 CH3O- methoxy anion 1A1C3v
619 CH3O+ Methoxy cation 3A1C3v
620 H2CSH+ Thioformaldehyde, protonated 1A'Cs
621 NH2OH hydroxylamine 1A'Cs
622 NH2OH+ Hydroxylamine cation   
623 NH3O Ammonia Oxide 1A1C3v
624 H2POH Phosphinous acid 1A1'CS trans
625 H2POH Phosphinous acid 1A1'CS cis
626 H3PO Phosphine oxide 1A1C3v
627 NH2SH Thiohydroxylamine   
628 NH2SH Thiohydroxylamine   
629 NH3S sulfidoazane   
630 H3O2+ hydrogen peroxide, protonated 1A'Cs
631 CH3OH Methyl alcohol 1A'Cs
632 CH3OH- Methyl alcohol anion 2A'Cs
633 CH3OH- Methyl alcohol anion 2A'CS eclipsed
634 CH3OH+ Methyl alcohol cation 2A"Cs
635 CH3OH+ Methyl alcohol cation 2AC1
636 CH3SH Methanethiol 1A'Cs
637 CH3SH+ Methanethiol cation 2A"Cs
638 SiH3OH silanol   
639 NH2OH2+ protonated hydroxylamine   
640 NH3OH+ N-protonated hydroxylamine   
641 H2OH2O water dimer 1A'Cs
642 CH3OH2+ Methanol, protonated 1A'Cs
643 CH3SH2+ protonated methylsulfide 1A'Cs
644 H5O2+ Dihydroxonium ion 1AC2
645 LiF lithium fluoride 1ΣC∞v
646 LiCl lithium chloride 1ΣC∞v
647 LiCl- lithium chloride anion 2ΣC∞v
648 LiCl+ lithium chloride cation 2ΠC∞v
649 NaF sodium fluoride 1ΣC∞v
650 NaF- sodium fluoride anion 2ΣC∞v
651 NaF+ sodium fluoride cation 2ΣC∞v
652 NaCl Sodium Chloride 1ΣC∞v
653 NaCl- sodium chloride anion 2ΣC∞v
654 NaCl+ sodium chloride cation 2ΠC∞v
655 LiBr Lithium Bromide 1ΣC∞v
656 LiBr- lithium bromide anion 2ΣC∞v
657 LiBr+ lithium bromide cation 2ΠC∞v
658 NaBr Sodium Bromide 1ΣC∞v
659 NaBr- sodium bromide anion 2ΣC∞v
660 NaBr+ sodium bromide cation 2ΠC∞v
661 LiF- lithium fluoride anion 2ΣC∞v
662 LiF+ lithium fluoride cation 2ΠC∞v
663 BeF Beryllium monofluoride 2ΣC∞v
664 BeF- Beryllium monofluoride anion 1ΣC∞v
665 BeF+ Beryllium monofluoride cation 1ΣC∞v
666 BeCl beryllium monochloride 2ΣC∞v
667 MgF Magnesium monofluoride 2ΣC∞v
668 MgF- magnesium fluoride anion 1ΣC∞v
669 MgF+ magnesium fluoride cation 1ΣC∞v
670 MgCl magnesium monochloride 2ΣC∞v
671 MgCl- magnesium monochloride anion 1ΣC∞v
672 MgCl+ magnesium monochloride cation 1ΣC∞v
673 TiCl Titanium Monochloride 4ΣC∞v
674 ZnF Zinc monofluoride 2ΣC∞v
675 BeCl- beryllium monochloride anion 1ΣC∞v
676 BeCl+ beryllium monochloride cation 1ΣC∞v
677 BF Boron monofluoride 1ΣC∞v
678 BF- Boron monofluoride anion 2ΠC∞v
679 BF+ Boron monofluoride cation 2ΣC∞v
680 AlF Aluminum monofluoride 1Σ+C∞v
681 AlF- Aluminum monofluoride anion 2ΠC∞v
682 AlF+ Aluminum monofluoride cation 2ΣC∞v
683 BCl boron monochloride 1ΣC∞v
684 BCl- boron monochloride anion 2ΠC∞v
685 BCl+ boron monochloride cation 2ΣC∞v
686 AlCl Aluminum monochloride 1ΣC∞v
687 AlCl- aluminum monochloride anion 2ΠC∞v
688 AlCl+ aluminum monochloride cation 2ΣC∞v
689 ScF Scandium monofluoride 1ΣC∞v
690 BBr Boron monobromide 1ΣC∞v
691 GaF Gallium monofluoride 1ΣC∞v
692 GaF+ Gallium monofluoride cation 2ΣC∞v
693 AlBr Aluminum monobromide   
694 GaCl Gallium monochloride 1ΣGC∞v
695 GaCl+ Gallium monochloride cation 2ΣC∞v
696 GaBr Gallium monobromide   
697 CF Fluoromethylidyne 2ΠC∞v
698 CF- carbon monofluoride anion 1ΣC∞v
699 CF+ carbon monofluoride cation 1ΣC∞v
700 CCl- carbon monochloride anion 3ΣC∞v
701 CCl+ carbon monochloride cation 1ΣC∞v
702 SiF silicon monofluoride 2ΠC∞v
703 SiF- silicon monofluoride anion 3ΣC∞v
704 SiF+ silicon monofluoride cation 1ΣC∞v
705 SiCl Clorosilylidyne 2ΠC∞v
706 SiCl- silicon monochloride anion 3ΣC∞v
707 SiCl+ silicon monochloride cation 1ΣC∞v
708 CBr Carbon monobromide 2ΠC∞v
709 GeF Germanium monofluoride 2ΠC∞v
710 GeF+ Germanium monofluoride cation 1ΣC∞v
711 GeCl Germanium monochloride 2ΠC∞v
712 GeCl+ Germanium monochloride cation   
713 SiBr Silicon monobromide 2ΠC∞v
714 SiBr+ Silicon monobromide cation   
715 NF nitrogen fluoride 3ΣC∞v
716 NF nitrogen fluoride 1ΣC∞v
717 NF- nitrogen monofluorine anion 2ΠC∞v
718 NF+ nitrogen monofluoirde cation 2ΠC∞v
719 NCl nitrogen monochloride 3ΣC∞v
720 NCl nitrogen monochloride 1ΣC∞v
721 NCl- nitrogen monochloride anion 2ΠC∞v
722 NCl+ nitrogen monochloride cation 2ΠC∞v
723 PF phosphorus monofluoride 3ΣC∞v
724 PF phosphorus monofluoride 1ΔC∞v
725 PF- phosphorus monofluoride anion 2ΠC∞v
726 PF+ phosphorus monofluoride cation 2ΠC∞v
727 PCl phosphorus chloride 3ΣC∞v
728 PCl phosphorus chloride 1ΣC∞v
729 PCl- phosphorus monochloride anion 2ΠC∞v
730 PCl+ phosphorus monochloride cation 2ΠC∞v
731 AsF Arsenic monofluoride 3ΣC∞v
732 AsF Arsenic monofluoride 1ΔC∞v
733 NBr nitrogen monobromide 3Σ-C∞v
734 AsCl Arsenic monochloride 3ΣC∞v
735 PBr Phosphorus monobromide   
736 FO Oxygen monofluoride 2ΠC∞v
737 FO- flourine oxide anion 1ΣC∞v
738 FO+ fluorine monoxide cation 3ΣC∞v
739 ClO Monochlorine monoxide 2ΠC∞v
740 ClO- chlorine monoxide anion 1ΣC∞v
741 ClO+ chlorine monoxide cation 3ΣC∞v
742 ClO+ chlorine monoxide cation 1ΣC∞v
743 SF Monosulfur monofluoride 2ΠC∞v
744 SF- sulfur monofluoride anion 1ΣC∞v
745 SF+ sulfur monofluoride cation 3ΣC∞v
746 SF+ sulfur monofluoride cation 1ΣC∞v
747 SCl sulfur monochloride 2ΠC∞v
748 SCl- sulfur monochloride anion 1ΣC∞v
749 SCl+ sulfur monochloride cation 3ΣgC∞v
750 SCl+ sulfur monochloride cation 1ΣC∞v
751 BrO Bromine monoxide 2ΠC∞v
752 BrO- Bromine monoxide anion 1ΣC∞v
753 BrO+ Bromine monoxide cation   
754 SeF Selenium monofluoride 2ΠC∞v
755 SBr Sulfur monobromide radical   
756 SBr+ Sulfur monobromide cation   
757 SeCl Selenium monochloride 2ΠC∞v
758 SeBr Selenium monobromide   
759 BrCl Bromine monochloride 1ΣC∞v
760 F2 Fluorine diatomic 1ΣgD∞h
761 F2- flourine diatomic anion 2ΣuD∞h
762 F2+ flourine diatomic cation 2ΠgD∞h
763 ClF Chlorine monofluoride 1Σ+C∞v
764 ClF- clorine monofluoride anion 2ΣC∞v
765 ClF+ clorine monofluoride cation 2ΠC∞v
766 Cl2 Chlorine diatomic 1ΣgD∞h
767 Cl2- chlorine diatomic anion 2ΣuD∞h
768 Cl2+ chlorine diatomic cation 2ΠgD∞h
769 BrF Bromine monofluoride 1ΣC∞v
770 BrF- bromine fluoride anion 2ΣC∞v
771 BrF+ bromine fluoride cation 2ΠC∞v
772 BrCl- bromine chloride anion 2ΣC∞v
773 BrCl+ bromine chloride cation 2ΠC∞v
774 Br2 Bromine diatomic 1ΣgD∞h
775 Br2- bromine diatomic anion 2ΣuD∞h
776 Br2+ bromine diatomic cation 2ΠgD∞h
777 HCF Fluoromethylene 1A'Cs
778 HCF Fluoromethylene 3A"Cs
779 HCCl Chloromethylene 1A'Cs
780 HCCl Chloromethylene 3A"Cs
781 HSiF fluorosilylene   
782 HSiCl Chlorosilylene   
783 HSiBr monobromosilylene   
784 CHBr bromomethylene 1A'Cs
785 CHBr bromomethylene 3A"Cs
786 HOF Hypofluorous acid 1A'Cs
787 HOCl hypochlorous acid 1A'Cs
788 HOCl+ hypochlorous acid cation   
789 HOBr Hypobromous acid 1A'Cs
790 HOBr+ Hypobromous acid cation 2A"Cs
791 F2H+ Fluorine, protonated 1A'Cs
792 FHF- Hydrogen difluoride anion 1ΣgD∞h
793 ClFH+ Chlorine fluoride, F-protonated   
794 FClH+ Chlorine fluoride, Cl-protonated   
795 Cl2H+ Chlorine, protonated 1A'Cs
796 CH2Br bromomethyl radical 2A'Cs
797 CH2Br bromomethyl radical   
798 CH2F fluoromethyl radical 2ACs
799 CH2F+ fluoromethyl cation   
800 CH2Cl+ chloromethyl cation   
801 CH2Cl chloromethyl radical 2A'Cs
802 CH2Cl chloromethyl radical 2B1C2v
803 NH2F monofluoroamine 1A'Cs
804 NH2Cl chloramine 1A'Cs
805 CH3F+ methyl fluoride cation   
806 CD3F methylfluoride-d3 1A1C3v
807 CH3F Methyl fluoride 1A1C3v
808 CD3Cl methyl chloride d3 1A1C3v
809 CH3Cl Methyl chloride 1A1C3v
810 CH3Cl+ Methyl chloride cation   
811 SiH3F monofluorosilane 1A1C3v
812 SiH3Cl chlorosilane 1A1C1
813 CH3Br methyl bromide 1A1C3v
814 GeH3F monofluorogermane   
815 GeH3Cl monochlorogermane   
816 SiH3Br bromosilane 1A1C3v
817 NH3Cl+ protonated monochloroammonia   
818 CH3ClH+ methyl chloride, protonated   
819 NH4Cl Ammonium chloride   
820 LiNe+ Lithium Neon cation   
821 Ne2 Neon diatomic 1ΣgD∞h
822 Ne2+ Neon diatomic cation 2ΣuD∞h
823 Ar2 Argon diatomic 1SgD∞h
824 Ar2+ Argon diatomic cation 2ΣuD∞h
825 Li3 Lithium trimer 2B2C2v
826 Li3+ Lithium trimer cation 1A1'D3h
827 C3 carbon trimer 1ΣgD∞h
828 C3 carbon trimer 1A1C2v
829 SiC2 Silicon dicarbide   
830 C3H3 cyclopropenyl radical 2A'Cs
831 C3H3- Propargyl anion 1A'Cs
832 C3H3+ Propargyl cation 1A1C2v
833 C3H4 cyclopropene 1A1C2v
834 CH2CCH2 allene 1A1D2d
835 CH3CCH propyne 1A'C3v
836 C3H5 Allyl radical 2A2C2v
837 C3H5 Allyl radical 2A"Cs
838 C3H5+ Allyl cation 1A1C2v
839 CH3CHCH 1-propenyl radical 2A'Cs
840 C3H6 Cyclopropane 1A1'D3h
841 CH2CHCH3 Propene 1A'Cs
842 C3H7 n-Propyl radical 2A"C1
843 C3H7+ cyclopropane, protonated   
844 CH3CHCH3 Isopropyl radical 2AC2
845 CH3CHCH3+ Isopropyl cation 1AC2
846 C3H8 Propane 1A1C2v
847 Si3H8 trisilane   
848 LiCN lithium cyanide 1ΣC*V LiCN
849 LiCN lithium cyanide 1A'Cs
850 LiCN lithium cyanide 1ΣC*V LiNC
851 NaCN Sodium Cyanide 1ΣC∞v
852 NaCN Sodium Cyanide 1ACs
853 NaCN Sodium Cyanide 1ΣC∞v
854 ZnCN Zinc monocyanide 2ΣC∞v
855 ZnNC Zinc isocyanide 2ΣC∞v
856 AlCN Aluminum monocyanide   
857 AlNC Aluminum isocyanide   
858 CN2 3H-Diazirin-3-ylidene 1A1C2v
859 CNN Diazocarbene   
860 NCN Cyanoimidogen 3ΣgD∞h
861 NCN Cyanoimidogen 1ΣgD∞h
862 N3 azide radical 2ΠgD∞h
863 N3+ azide cation 3ΣgD∞h
864 N3+ azide cation 3ΣC∞v
865 HCCN cyanomethylene 3A"Cs
866 HCCN cyanomethylene 3ΣC∞v
867 HCCN cyanomethylene   
868 HN3 hydrogen azide 1A'Cs
869 HN3+ Hydrazoic acid cation   
870 HNCNH diiminomethane 1AC2
871 CH2N2 diazirine 1A1C2v
872 CH2NN diazomethane 1A1C2v
873 NH2CN cyanamide 1A1C2v
874 HNNNH+ 1,2-Triazadienium   
875 NH2NN+ hydrazoic acid, protonated   
876 CH3CN Acetonitrile 1A1C3v
877 CH3CN- acetonitrile anion 2EC3v
878 CH3CN- acetonitrile anion 2A'Cs
879 CH3CN+ Acetonitrile cation 2A"Cs
880 CHNCH2 2H-Azirine   
881 CHNHCH 1H-Azirine   
882 H2CCNH Ethenimine   
883 H2CNCH methyleneaminomethylene   
884 HCCNH2 Ethynamine   
885 HCNCH2+ 2H-Azirine cation   
886 HNCNH2+ diiminomethane, protonated 1A'Cs
887 NCNH3+ Cyanamide, protonated 1A1C3v
888 NH2CNH+ cyanamide, cn protonated   
889 NH3CN+ cyanamide, amine protonated   
890 CH2CHNH vinylazine 2A"CS cis
891 CH2CHNH vinylazine 2A"CS trans
892 CH3CHN methylmethaniminyl radical 2A'Cs
893 CH2NCH3 N-methylmethanimine 1A'Cs
894 CH3CHNH ethanimine 1A'CS NH down
895 C2H5NH+ Protonated Aziridine 1A1C2v
896 C2H6N+ aziridine, protonated 1A1C2v
897 NH2CH2NH2 diaminomethane 1A1C2v
898 CH3CH2NH2 Ethylamine   
899 CH3PHCH3 dimethylphosphine 1A'Cs
900 (CH3)2NH2+ dimethylammonium cation 1A1C2v
901 CH3CH2NH3+ ethylamine, protonated 1A'Cs
902 Li2O dilithium oxide 1ΣgD∞h
903 Li2O+ dilithium oxide cation 2ΠD∞h
904 Li2S dilithium sulfide 1ΣGD∞h
905 Li2S dilithium sulfide 1A1C2v
906 Na2O disodium monoxide 1ΣgLinear
907 Na2O disodium monoxide 1A1C2v
908 Na2S Sodium sulfide   
909 Na2S Sodium sulfide   
910 LiO2 Lithium dioxide   
911 NaO2 Sodium superoxide   
912 CCO Dicarbon monoxide 3ΣC∞v
913 CCO Dicarbon monoxide 1ΠC∞v
914 CNO- fulminate 1ΣC∞v
915 NCO isocyanato radical 2ΠC∞v
916 NCO- cyanate 1ΣC∞v
917 SCN thiocyanato radical 2ΠC∞v
918 BO2- Boron dioxide anion 1ΣgD∞h
919 BO2+ Boron dioxide cation 3ΣgD∞h
920 N2O Nitrous oxide 1ΣC∞v
921 N2O- Nitrous oxide anion 2A'Cs
922 N2O+ Nitrous oxide cation 2ΠC∞v
923 NNS Nitrogen sulfide 1ΣC∞v
924 PPO Phosphorus oxide phosphide 1ΣC∞v
925 CO2 Carbon dioxide 1ΣgD∞h
926 CO2- Carbon dioxide anion 2A1C2v
927 CO2+ Carbon dioxide cation 2ΠgD∞h
928 CO2+ Carbon dioxide cation 2ΠC∞v
929 OCS Carbonyl sulfide 1ΣC∞v
930 OCS+ Carbonyl sulfide cation 2ΠC∞v
931 CS2 Carbon disulfide 1ΣgD∞h
932 CS2- Carbon disulfide anion 2A1C2v
933 CS2+ Carbon disulfide cation 2ΠD∞h
934 TiO2 Titanium dioxide 1A1C2v
935 SiS2 Silicon disulfide 1ΣGD∞h
936 GeO2 Germanium dioxide 1ΣgD∞h
937 OCSe Carbonyl selenide 1ΣC∞v
938 SCSe Carbon sulfide selenide   
939 GeS2 Germanium disulfide 1ΣGD∞h
940 CSe2 Carbon diselenide 1A1D∞h
941 NO2 Nitrogen dioxide 2A1C2v
942 NO2- Nitrogen dioxide anion 1A1C2v
943 NO2+ Nitrogen dioxide cation 1ΣGD∞h
944 NSO sulfinyl amidogen   
945 PO2- Phosphorus dioxide anion 1A1C2v
946 PO2+ Phosphorus dioxide cation 1ΣGD∞h
947 SNO Nitrogen oxide sulfide   
948 AsO2 Aresenic dioxide 2A1C2v
949 O3 Ozone 1A1Cs
950 O3- Ozone anion 2B1C2v
951 O3+ Ozone cation 2A1C2v
952 SO2 Sulfur dioxide 1A1C2v
953 SO2- Sulfur dioxide anion 2B1C2v
954 SO2+ Sulfur dioxide cation 2A1C2v
955 SSO Disulfur monoxide 1A'Cs
956 S3 Sulfur trimer 1A1C2v
957 S3 Sulfur trimer   
958 S3- Sulfur trimer anion 2B1C2v
959 S3+ Sulfur trimer cation 2B2C2v
960 SeO2 Selenium dioxide 1A1C2v
961 SeO2+ Selenium dioxide cation 2A1C2v
962 HCCO ketenyl radical 2ΠC∞v
963 HCCO ketenyl radical 2A"Cs
964 HCNO fulminic acid 1ΣC∞v
965 HCNO fulminic acid 1A'Cs
966 HNCS Isothiocyanic acid   
967 HSCN thiocyanic acid 1A'Cs
968 HNNO+ Nitrous oxide, N-protonated 1A'Cs
969 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
970 HCOO formate neutral radical 2A'Cs
971 HOCO Hydrocarboxyl radical 1A'cis
972 HOCO Hydrocarboxyl radical 1A'trans
973 HOCO+ Hydrocarboxyl cation 1A'Cs
974 HNO2+ nitrous acid cation 2A'Cs
975 O3H+ protonated ozone 1A'Cs
976 O3H+ protonated ozone   
977 SO2H+ protonated sulfur dioxide 1A'Cs
978 C2H2O Oxirene 1A1C2v
979 CH2CO Ketene 1A1C2v
980 CH2CO+ Ketene cation 2B1C2v
981 CH2CS Thioketene   
982 Be(OH)2 Beryllium hydroxide   
983 Mg(OH)2 Magnesium dihydroxide 1AC2
984 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
985 NH2NO Nitrosamide 1AC1
986 H2COO Dioxymethyl radical 2A'Cs
987 H2COO+ dioxymethyl cation 2A'Cs
988 HCOOH Formic acid 1A'Cs
989 HCOOH Formic acid   
990 H2O3 Hydrogen trioxide 1AC2
991 HSSSH trisulfane 1AC2
992 HSSSH trisulfane 1A'Cs
993 NaOCH3 Sodium methoxide 1A1C3v
994 CH2BOH hydroxy(methylene)borane 1A'Cs
995 BH3CO Borane carbonyl 1A1C3v
996 CH3BO Borane, methyloxo- 1A1C3v
997 CH2CHO Vinyloxy radical 2A"Cs
998 CH2COH+ ketene, protonated   
999 CH3CO+ acetyl cation 1A1C3v
1000 CH2NOH formaldoxime 1A'Cs
1001 CH3NO nitrosomethane 1A'Cs
1002 CHONH2 formamide 1A'Planar
1003 CHONH2 formamide 1ANon-Planar
1004 CNOH3 1,2-oxaziridine 1AC1
1005 HOCHNH hydroxymethylimine 1A'CS H all up
1006 HOCHNH hydroxymethylimine 1A'CS OH down
1007 HOCHNH hydroxymethylimine 1A'CS CH up
1008 CHSNH2 thioformamide   
1009 NHCHSH Methanimidothioic acid   
1010 CH2OOH CH2OOH radical 2AC1
1011 CH3OO- methylperoxy anion 1A'Cs
1012 CH3OO+ methylperoxy cation 1A'Cs
1013 C2H4O Ethylene oxide 1A1C2v
1014 C2H4O+ ethylene oxide cation   
1015 CH3CHO Acetaldehyde 1A'Cs
1016 CH3CHO+ acetaldehyde cation   
1017 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1018 C2H4S Thiirane 1A1C2v
1019 CH2CHSH Ethenethiol   
1020 CH3CHS Thioacetaldehyde 1A'C1
1021 H2CONH2+ protonated formamide 1A'Cs
1022 NH2CHOH+ Formamide, O-protonated   
1023 CH2(OH)2 methanediol 1AC2
1024 CH3SSH Hydrogen methyl disulfide   
1025 HSCH2SH Methanedithiol   
1026 C2H4OH+ ethylene oxide, protonated 1A'Cs
1027 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1028 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1029 CH3CH2O Ethoxy radical 2A'Cs
1030 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1031 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1032 CH3OCH2 methoxymethyl radical 2AC1
1033 NH2CH2OH aminomethanol   
1034 CH3CH2SH ethanethiol 1A'Cs
1035 CH3CH2SH ethanethiol 1AC1
1036 CH3SCH3 Dimethyl sulfide 1A1C2v
1037 CH3SCH3+ dimethyl sulfide cation   
1038 CH3SeCH3 dimethylselenide 1A1C2v
1039 CuF2 Copper difluoride 2ΠgD∞h
1040 CNF iso cyanogen fluoride 1ΣC∞v
1041 BrCN Cyanogen bromide 1ΣC∞v
1042 FBO Boron monofluoride monoxide   
1043 BeF2 Beryllium fluoride 1ΣgD∞h
1044 MgF2 Magnesium fluoride 1ΣgD∞h
1045 BeCl2 Beryllium chloride 1ΣgD∞h
1046 BeBr2 Beryllium bromide   
1047 FCO Carbonyl fluoride 2A'Cs
1048 FCO+ Carbonyl fluoride cation 1ΣC∞v
1049 ClCO carbonyl monochloride 2A'Cs
1050 BF2 Boron difluoride radical 2A1C2v
1051 FNO Nitrosyl fluoride 1A'Cs
1052 ClNO Nitrosyl chloride 1A'Cs
1053 FNS Thionitrosyl fluoride 1A'Cs
1054 FSN Thiazyl fluoride 1A'Cs
1055 OPCl Phosphorus oxychloride   
1056 BrNO Nitrosyl bromide 1A'Cs
1057 CF2 Difluoromethylene 1A1D∞h
1058 CF2 Difluoromethylene 3B1C2v
1059 CF2- Difluoromethylene anion 2B1C2v
1060 CF2+ Difluoromethylene cation 2A1C2v
1061 CFCl chlorofluoromethylene 1A'Cs
1062 SiF2 Silicon difluoride 1A1C2v
1063 SiF2 Silicon difluoride 3B1C2v
1064 SiF2+ Silicon difluoride cation 2A1C2v
1065 CCl2- dichloromethylene anion 2B1C2v
1066 CCl2+ dichloromethylene cation 2A1C2v
1067 GeF2 Germanium difluoride 1A1C2v
1068 GeCl2 Germanium dichloride 1A1C2v
1069 CBr2 dibromomethylene 1A1C2v
1070 CBr2 dibromomethylene 3B1C2v
1071 FOO+ Fluorine dioxide cation   
1072 ClOO+ chloroperoxy cation 1A'Cs
1073 OClO Chlorine dioxide 2B1D∞h
1074 OClO- Chlorine dioxide anion 1A'Cs
1075 OClO+ Chlorine dioxide cation 1A1C2v
1076 ClSO Sulfur chloride oxide 2A"Cs
1077 BrOO Bromine dioxide   
1078 OBrO Bromine dioxide radical 2B1C2v
1079 NF2+ Difluoroamino cation 1A1C2v
1080 PF2 Phosphorus difluoride   
1081 PF2+ Phosphorus difluoride cation   
1082 FClO chlorosyl fluoride 1A'Cs
1083 ClOF Chlorine hypofluorite 1A'Cs
1084 SF2 sulfur difluoride 1A1C2v
1085 SF2- sulfur difluoride anion 2A'Cs
1086 SF2- sulfur difluoride anion 2ΠD∞h
1087 SF2+ sulfur difluoride cation 2B1C2v
1088 SCl2 Sulfur dichloride 1A1C2v
1089 SeF2 Selenium difluoride   
1090 BrOCl Bromine hypochlorite 1A'Cs
1091 SeCl2 Selenium Dichloride   
1092 SBr2 Sulfur dibromide   
1093 SeBr2 Selenium dibromide   
1094 BrOBr Bromine oxide 1A1C2v
1095 F3- trifluoride anion 1ΣgD∞h
1096 Cl3- trichloride anion 1ΣgD∞h
1097 Br3- tribromide anion   
1098 SFCl Sulfur chloride fluoride   
1099 HCCF Fluoroacetylene 1ΣC∞v
1100 HCCF+ fluoroacetylene cation 2ΠC∞v
1101 HCCCl Chloroacetylene 1ΣC∞v
1102 HCCBr bromoacetylene 1ΣC∞v
1103 HFCO+ formyl fluoride cation 2A'Cs
1104 COHCl Formyl chloride 1A'Cs
1105 COHBr Formyl bromide 1A'Cs
1106 CHCl2 dichloromethyl radical 2B1C2v
1107 CHCl2 dichloromethyl radical 2A'Cs
1108 CHF2 difluoromethyl radical 2ACs
1109 CHF2+ difluoromethyl cation   
1110 CHFCl Chlorofluoromethyl radical   
1111 CHFCl+ Chlorofluoromethyl cation   
1112 CHCl2+ dichloromethyl cation   
1113 CHBr2 dibromomethyl radical   
1114 HOClO Chlorous acid 1AC1
1115 NHF2 difluoramine   
1116 NHCl2 dichloroamine   
1117 CH2F2 Methane, difluoro- 1A1C2v
1118 SiH2F2 difluorosilane   
1119 CH2Cl2 Methylene chloride 1A1C2v
1120 CH2BrF Methane, bromofluoro- 1A'Cs
1121 CH2BrCl Methane, bromochloro- 1A'Cs
1122 CH2Br2 dibromomethane 1A1C2v
1123 SiH2Cl2 dichlorosilane 1A1C2v
1124 CH3MgBr Methyl Magnesium Bromide   
1125 CH2CHF Ethene, fluoro- 1A'Cs
1126 CH2FOH fluoromethanol   
1127 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1128 CHClCH3 1-chloroethyl radical 2AC1
1129 C2H5Br Ethyl bromide 1A'Cs
1130 KrF2 Krypton difluoride 1ΣGD∞h
1131 B4H10 Tetraborane(10) 1A1C2v
1132 C4 Carbon tetramer 3ΣgD∞h
1133 C4 Carbon tetramer   
1134 C4+ Carbon tetramer cation 2ΠgD∞h
1135 C4H2 Diacetylene 1ΣgD∞h
1136 C4H2+ diacetlyene cation 2ΠgD∞h
1137 C4H4 cyclobutadiene 1AgD2h
1138 C4H4 Tetrahedrane   
1139 CH2CHCHCH2 1,3-Butadiene 1AC2
1140 CHCCH2CH3 1-Butyne 1A'Cs
1141 C4H8 methylcyclopropane 1A'Cs
1142 CH2CHCH2CH3 1-Butene 1AC1
1143 CH3CH2CH2CH3 Butane 1AgAnti
1144 CH3CH2CH2CH3 Butane 1AGauche
1145 Li3N trilithium nitride 1A'D3h
1146 Li3N trilithium nitride 1A1C3v
1147 C2N2 Cyanogen 1ΣgD∞h
1148 C2N2+ Cyanogen cation 2ΠgD∞h
1149 P4 Phosphorus tetramer 1A1Td
1150 As4 Arsenic tetramer 1A1Td
1151 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1152 H2CNCN cyanamide, methylene   
1153 HNCCNH Ethenediimine   
1154 C3H3N+ acrylonitrile cation 2A"Cs
1155 CH3N3 methyl azide 1A'Cs
1156 NH2CCNH2 Diaminoacetylene 1AC2
1157 NH2CH2CN Aminoacetonitrile 1A'Cs
1158 CH3NHN2+ methyl azide, protonated 1AC1
1159 C2H5CN ethyl cyanide 1A'Cs
1160 CH5N3 Guanidine 1AC1
1161 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1162 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1163 H2NCHCHNH2 diaminoethylene   
1164 CH6N3+ guanidinium 1A1'D3h
1165 CH6N3+ guanidinium 1A1D3
1166 CH7N3 triaminomethane   
1167 C4H8 cyclobutane 1A1D2d
1168 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1169 P(CH3)3 trimethylphosphine 1A1C3v
1170 N(SiH3)3 trisilylamine   
1171 As(CH3)3 trimethyl arsine 1A1C3v
1172 (CH3)3NH+ protonated trimethyl amine   
1173 C3H7NH3+ n-propylamine, protonated 1A'Cs
1174 Na2O2 disodium dioxide   
1175 C3O Tricarbon monoxide 1ΣC∞v
1176 ONNO NO dimer 1Agtrans C2H
1177 ONNO NO dimer 1A1cis C2V
1178 S2N2 Disulfur dinitride 1AGD2h
1179 CS3-- Carbonotrithioate   
1180 NO3- nitrate anion 1A1'D3h
1181 NO3+ nitrogen trioxide cation 1A1C2v
1182 NO3+ nitrogen trioxide cation 1A1'D3h
1183 SO3 Sulfur trioxide 1A1'D3h
1184 SO3- Sulfur trioxide anion 2A1pyramidal
1185 SO3- Sulfur trioxide anion 2A2"planar
1186 SO3-- Sulfate dianion   
1187 SO3+ Sulfur trioxide cation 2A2'D3h
1188 SeO3 selenium trioxide 1A1'D3h
1189 S4 Sulfur tetramer   
1190 S4 Sulfur tetramer   
1191 S4 Sulfur tetramer   
1192 HCO3- bicarbonate anion   
1193 HNO3 Nitric acid 1A'Cs
1194 HSO3 Hydroxysulfonyl radical 2AC1
1195 NH2NO2 nitramide 1A'Cs
1196 C3H2O Propadienal   
1197 C3H2O Propadienal   
1198 C2H2O2 Ethanedial 1AgC2h
1199 H2CO3 Carbonic acid 1A1C2v
1200 H2NO3+ Nitric Acid, Protonated 1A1C2v
1201 H2SO3 Sulfurous acid 1A'Cs
1202 CH3NCO methylisocyante   
1203 HOCH2CN cyanomethanol   
1204 CH3NO2 Methane, nitro- 1A'Cs
1205 NH2COOH Carbamic acid 1A'Cs
1206 NH2COOH Carbamic acid 1AC1
1207 H3AlO3 Aluminum hydroxide   
1208 H3CO3+ carbonic acid, protonated 1A'C3h
1209 CH2CHCHO Acrolein 1A'Cs
1210 CH2CHCHO Acrolein   
1211 NH2CONH2 Urea 1AC2
1212 NH2CONH2 Urea 1A'Cs
1213 NH2CONH2 Urea 1A1C2v
1214 C2H4O2 1,3-dioxetane 1AgD2h
1215 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1216 NH3COOH+ protonated Carbamic acid 1A'Cs
1217 CH3COCH2 Acetonyl radical 2A"Cs
1218 CH2C(OH)NH2 1-amino vinyl alchohol   
1219 CH3C(OH)=NH Ethaninidic acid   
1220 CH3CHNOH Acetaldoxime 1A'CS cis
1221 HCONHCH3 N-methylformamide 1A'CS cis
1222 HCONHCH3 N-methylformamide 1A'CS trans
1223 CH3CSNH2 Ethanethioamide   
1224 CH5N2O+ urea, N-protonated 1A'Cs
1225 H2NCOHNH2+ urea, protonated 1A'Cs
1226 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1227 C3H5OH Cyclopropanol 1AC1
1228 C3H6O 2-Propen-1-ol 1AC1
1229 C3H6O Acetone enol 1A'Cs
1230 C3H6O Oxetane 1A1C2v
1231 C3H6O Oxetane 1A'Cs
1232 CH3CH2CHO Propanal 1A'Cs
1233 CH3COCH3- acetone anion 2A'Cs
1234 CH3CSCH3 Thioacetone 1A1C2v
1235 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1236 C3H7OH 1-Propanol   
1237 CH3OC2H5 Ethane, methoxy- 1A'Cs
1238 Li2F2 Lithium fluoride dimer   
1239 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1240 FNO2 Nitryl fluoride 1A1C2v
1241 FONO Nitrosyl hypofluorite 1A'CS cis
1242 BrONO Bromine nitrite 1A'CS trans
1243 CF2O Carbonic difluoride 1A1C2v
1244 CF2O+ Carbonic difluoride cation   
1245 COFCl Carbonic chloride fluoride 1A'Cs
1246 Cl2CS Thiophosgene 1A1C2v
1247 COBr2 Carbonic dibromide 1A1C2v
1248 BF3 Borane, trifluoro- 1A'D3h
1249 BF3- Borane, trifluoro- anion 2A1D3h
1250 BF3- Borane, trifluoro- anion 2A1C3v
1251 BF3+ boron trifluoride cation 2A2'D3h
1252 BF3+ boron trifluoride cation 2B2C2v
1253 BF3+ boron trifluoride cation   
1254 AlF3 Aluminum trifluoride 1A1'D3h
1255 BClF2 Chlorodifluoroborane   
1256 BCl3 Borane, trichloro- 1A1'D3h
1257 BCl3+ Boron Trichloride cation   
1258 GaF3 Gallium trifluoride 1A1'D3h
1259 GaCl3 Gallium trichloride 1A1'D3h
1260 BBr3 Boron tribromide 1A1'D3h
1261 CF3- Trifluoromethyl anion 1A1C3v
1262 CF3+ Trifluoromethyl cation 1A1'D3h
1263 CF2Cl difluorochloromethyl radical   
1264 SiF3 Silicon trifluoride radical 2A1C3v
1265 SiF3+ Silicon trifluoride cation 1A1'D3h
1266 CFCl2 dichlorofluoromethyl radical   
1267 CCl3- Trichloromethyl anion 1A1C3v
1268 CCl3+ Trichloromethyl cation 1A1'D3h
1269 CBr3 tribromomethyl radical   
1270 FOOF Perfluoroperoxide 1AC2
1271 ClO2F Chloryl fluoride 1A'Cs
1272 F2SO Thionyl Fluoride 1A'Cs
1273 ClOOCl Dichlorine dioxide 1AC2
1274 FSSF Difluorodisulfane 1AC2
1275 S2F2 Thio-thionyl fluoride 1A'Cs
1276 SSCl2 Thiothionyl chloride   
1277 NF3 Nitrogen trifluoride 1A1C3v
1278 NF3- Nitrogen trifluoride anion 2A1C3v
1279 NF3+ Nitrogen trifluoride cation 2A1C3v
1280 NCl3 nitrogen trichloride 1A1C3v
1281 AsF3 Arsenic trifluoride 1A1C3v
1282 AsCl3 Arsenous trichloride 1A1C3v
1283 NBr3 Nitrogen Tribromide 1A1C3v
1284 PBr3 Phosphorus tribromide 1A1C3v
1285 SF3 Sulfur trifluoride 2A'Cs
1286 ClF3 Chlorine trifluoride 1A1'D3h
1287 ClF3 Chlorine trifluoride 1A1C2v
1288 HClO3 Chloric Acid 1A'Cs
1289 HClO3 Chloric Acid 1AC1
1290 CHF3 Methane, trifluoro- 1A1C3v
1291 SiHF3 trifluorosilane   
1292 CDCl3 trichloromethane-d 1A1C3v
1293 CHBrF2 Methane, bromodifluoro- 1A'Cs
1294 CHFClBr fluorochlorobromomethane 1AC1
1295 CHBrCl2 Methane, bromodichloro- 1A'Cs
1296 CHBr2F dibromofluoromethane   
1297 CHClBr2 Methane, dibromochloro- 1A'Cs
1298 NF3H+ protonated nitrogen trifluoride 1A1C3v
1299 AsF3H+ Arsenic trifluoride, protonated   
1300 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1301 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1302 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1303 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1304 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1305 C2H4F2 1,2-difluoroethane 1AgC2H anti
1306 C2H4F2 1,2-difluoroethane 1AC2 gauche
1307 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1308 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1309 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1310 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1311 CH2BrCH2Cl 1-bromo-2-chloroethane   
1312 CH2BrCH2Cl 1-bromo-2-chloroethane   
1313 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1314 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1315 CH2CHCH2F Allyl Fluoride   
1316 CH2CHCH2F Allyl Fluoride   
1317 CH3CHCHF trans-1-Fluoro-1-propene   
1318 CH2FCH2OH 2-fluoroethanol   
1319 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1320 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1321 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1322 CH2FCH2CH3 1-Fluoropropane   
1323 CH3CHFCH3 2-Fluoropropane 1A'Cs
1324 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1325 B5H9 pentaborane9   
1326 C5H4 pentatetraene   
1327 C5H5 cyclopentadienyl radical 2B1C2v
1328 C5H6 Propellane 1A1D3h
1329 C5H7 cyclopentenyl radical 2A2C2v
1330 C5H8 Bicyclo[1.1.1]pentane   
1331 C5H8 Ethenylcyclopropane 1A'Cs
1332 CH2N4 1H-Tetrazole 1A'Cs
1333 C3H3N2 imidazolyl radical 2B1C2v
1334 C3H3N2- imidizolyl anion 1A1C2v
1335 C4H4N pyrrolide radical 2A2C2v
1336 C4H4N- pyrrolide anion 1A1C2v
1337 C3H4N2 1H-Imidazole 1A'Cs
1338 C3H4N2 2H-Imidazole 1A1C2v
1339 C3H4N2 4H-Imidazole 1A'Cs
1340 C4H5N Pyrrole 1A1C2v
1341 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1342 C4H6N+ pyrrole, beta-protonated 1A'Cs
1343 C4H6N+ pyrrole, protonated 1A1C2v
1344 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1345 CH3CH2CH2CN Butanenitrile 1A'Cs
1346 NC4H12+ tetramethyl ammonium cation 1A1Td
1347 C3O2 Carbon suboxide 1ΣGD∞h
1348 C3O2+ Carbon suboxide cation 2ΠUD∞h
1349 B2O3 diboron trioxide   
1350 B2O3 diboron trioxide   
1351 MgCO3 Magnesium Carbonate 1A1C2v
1352 BeCO3 Beryllium Carbonate 1A1C2v
1353 ONONO Nitrosyl nitrite 1A1C2v
1354 HOONO2 peroxy nitric acid 1AC1
1355 HSO4- bisulfate anion 1A'Cs
1356 C3H2O2 Propiolic acid 1A'Cs
1357 CHOOCHO diformyl ether   
1358 C3H3NS Thiazole   
1359 CH3COCCH 3-butyn-2-one 1A'Cs
1360 C4H4Se selenophene   
1361 C2H4O3 1,2,3-trioxolane 1A'Cs
1362 HOCH2COOH Hydroxyacetic acid 1ACs
1363 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1364 CH3OCH2CN Methoxyacetonitrile 1AC1
1365 CH3SO2NH2 methanesulfonamide 1A'Cs
1366 CH2CHOCHCH2 Vinyl ether 1AC1
1367 CH2CHSCHCH2 Divinyl sulfide   
1368 CH3CH2COOH Propanoic Acid 1A'Cs
1369 HCOOC2H5 Ethyl formate 1A'Cs
1370 C2H6O2S Dimethyl sulfone 1A1C2v
1371 C4H8S Thiophene, tetrahydro- 1AC1
1372 C4H10O Methyl propyl ether 1AC1
1373 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1374 C4H9SH 1-Butanethiol   
1375 BrONO2 Bromine nitrate 1A'Cs
1376 SO2F2 Sulfuryl fluoride 1A1C2v
1377 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1378 CF2Cl2 difluorodichloromethane 1A1C2v
1379 TiF4 Titanium tetrafluoride 1A1Td
1380 CF3Br Bromotrifluoromethane 1A1C3v
1381 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1382 CBrCl2F bromodichlorofluoromethane   
1383 CBrCl3 Methane, bromotrichloro- 1A1C3v
1384 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1385 GeCl4 Germanium Tetrachloride 1A1Td
1386 CBr2ClF dibromochlorofluoromethane   
1387 CBr2Cl2 dibromodichloromethane 1A1C2v
1388 CBr3Cl tribromochloromethane 1A1C3v
1389 GeBr4 Germanium tetrabromide   
1390 ClOF3 Chlorine trifluoride oxide 1A'Cs
1391 SF4 Sulfur tetrafluoride 1A1C2v
1392 SeF4 Selenium tetrafluoride   
1393 SCl4 Sulfur tetrachloride   
1394 CF3OH trifluoromethanol 1A'Cs
1395 CH2ClCCCl 1,3-dichloropropyne   
1396 CHCl2CCH 3,3-dichloropropyne   
1397 CHCl2CHO dichloroacetaldehyde   
1398 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1399 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1400 SiCl3CH3 methyltrichlorosilane 1A1C3v
1401 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1402 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1403 CH2FCH2CH2F 1,3-difluoropropane   
1404 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1405 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1406 C2H2N2O Furazan   
1407 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1408 NH3BF3 Amminetrifluoroboron 1A1C3v
1409 C6H2 hexatriyne 1ΣgD∞h
1410 C6H5- phenyl anion 1A1C2v
1411 C6H6 Prismane   
1412 C6H6 Benzene 1A1gD6h
1413 C6H6 Benzvalene 1A1C2v
1414 C6H6 Dewar Benzene   
1415 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1416 C6H6 Trimethylenecycopropane 1A'D3h
1417 C6H7+ benzene, protonated 1A1C2v
1418 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1419 C6H10 1,5-Hexadiene 1AgC2
1420 C6H10 3-Hexyne 1A1C2v
1421 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1422 C4H2N2 Fumaronitrile 1AgC2h
1423 C5H6N+ Pyridinium 1A1C2v
1424 Na2CO3 Sodium Carbonate 1A1C2v
1425 C2O4-- oxalate anion 1A1D2d
1426 MgSO4 Magnesium Sulfate 1A1C2v
1427 N2O4 Dinitrogen tetroxide 1AgD2d
1428 C3H2O3 vinylene carbonate   
1429 C2H4N2S2 Ethanedithioamide 1AGC2h
1430 C2H4CO3 Ethylene carbonate 1A1C2v
1431 C2H4CO3 Ethylene carbonate 1AC2
1432 C5H6O 2H-Pyran   
1433 C5H6O 2-methylfuran 1A'Cs
1434 C5H6O 3-Methylfuran 1A'Cs
1435 C5H6O Pentadienal   
1436 C4H6O2 γ–Butyrolactone 1AC1
1437 C4H6O2 Crotonic Acid 1A'Cs
1438 C3H6O3 1,3,5-Trioxane 1A1C1
1439 C3H6S3 1,3,5-Trithiane 1A1C3v
1440 C5H8O Cyclopentanone 1AC2
1441 C5H8O Methyl cyclopropyl ketone 1A'Cs
1442 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1443 C5H10O 2-methylbutyraldehyde 1AC1
1444 C5H10O 3-Pentanone 1A1C2v
1445 C4F2 difluorobutadiyne   
1446 B2Cl4 Diboron tetrachloride 1A1D2
1447 C2ClF3 Ethene, chlorotrifluoro-   
1448 CF2CCl2 difluorodichloroethylene 1A1C2v
1449 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1450 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1451 C2Br4 tetrabromoethene   
1452 CF3OF Trifluoromethylhypofluorite 1A'Cs
1453 SiF5- silicon pentafluoride anion   
1454 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1455 SF5 Sulfur pentafluoride 2A1C4v
1456 SF5+ pentafluoro sulfur cation 1A1'D3h
1457 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1458 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1459 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1460 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1461 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1462 C4H3ClO Furan, 2-chloro 1A'Cs
1463 C4H3ClO Furan,3-chloro 1A'Cs
1464 C4H8O2 Butanoic acid 1AC1
1465 C7H7 cycloheptatrienyl radical 2A2C2v
1466 C7H7+ cycloheptatrienyl cation 1A1'D7h
1467 CH(CN)3 tricyanomethane   
1468 C5H8O2 Acetylacetone 1AC2
1469 C7H10 Norbornene   
1470 F2CCCF2 tetrafluoroallene   
1471 CF3COO- trifluoro acetate anion 1A'Cs
1472 PF6 Hexafluorophosphate neutral 2B2C2v
1473 PF6- Hexafluorophosphate ion 1A1GOh
1474 SF6 Sulfur Hexafluoride 1A1GOh
1475 SF5Cl sulfur chloropentafluoride 1A1C4v
1476 CF3CHF2 pentafluoroethane 1A'Cs
1477 S4N4 Tetrasulfur tetranitride   
1478 C6H5CHO benzaldehyde 1A'Cs
1479 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1480 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1481 C2Cl6 hexachloroethane 1A1gD3d
1482 C6H5NO nitrosobenzene 1A'Cs
1483 C3F6 hexafluoropropene   
1484 C8H18O 1-Octanol   
1485 C10H8 Azulene 1A1C2v
1486 C10H8 naphthalene 1AgD2h
1487 C4F6 perfluorobutadiene 1AgC2h
1488 B12H12-- Dodecahydrododecaborate(2-)   

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 He- Helium atom anion he-  
7 HeH Helium hydride heh  
8 Na+ Sodium atom cation na+  
9 K Potassium atom k  
10 K- Potassium atom anion k-  
11 K+ Potassium atom cation k+  
12 Cu Copper atom cu  
13 Cu- Copper atom anion cu-  
14 Cu+ Copper atom cation cu+  
15 KH Potassium hydride kh  
16 KH+ Potassium hydrogen cation kh+  
17 CuH Copper monohydride cuh  
18 Ca Calcium atom ca  
19 Ca- Calcium atom anion ca-  
20 Ca+ Calcium atom cation ca+  
21 Zn Zinc atom zn  
22 Zn- Zinc atom anion zn-  
23 Zn+ Zinc atom cation zn+  
24 CaH Calcium monohydride cah  
25 CaH+ Calcium monohydride cation cah+  
26 ZnH Zinc monohydride znh  
27 CaH2 Calcium Hydride cah2  
28 ZnH2 Zinc hydride znh2  
29 AlH aluminum monohydride alh  
30 BH2 boron dihydride bh2  
31 AlH2 aluminum dihydride alh2  
32 AlH4- Aluminum tetrahydride anion alh4-  
33 Ti Titanium atom ti  
34 Ti- Titanium atom anion ti-  
35 Ti+ Titanium atom cation ti+  
36 Sn Tin atom sn  
37 Sn+ Tin cation sn+  
38 SnH4 Stannane snh4  
39 Sb Antimony atom sb  
40 NH Imidogen nh  
41 SbH Antimony monohydride sbh  
42 ND2 Amidogen-d2 nd2  
43 PH2 Phosphino radical ph2  
44 ND3 Ammonia-d3 nd3  
45 SbH3 Stibine sbh3  
46 Cr Chromium atom cr  
47 Te Tellurium atom te  
48 Te+ Tellurium atom cation te+  
49 DO Hydroxyl-d od  
50 DS Mercapto-d ds  
51 TeH Telluryl radical teh  
52 D2O Deuterium oxide d2o  
53 D2S Hydrogen sulfide-d2 d2s  
54 H2Te Hydrogen Telluride h2te  
55 Mn Manganese atom mn  
56 I Iodine atom iodine  
57 I- Iodine atom anion iodine-  
58 I+ Iodine atom cation iodine+  
59 DCl Hydrochloric acid-d dcl  
60 HI Hydrogen iodide hi  
61 HI+ Hydrogen iodide cation hi+  
62 H2F+ dihydrogen fluoride cation h2f+  
63 H2I+ Iodonium h2i+  
64 Fe Iron atom fe  
65 Xe Xenon atom xe  
66 XeH+ Xenon, protonated xeh+  
67 Co Cobalt atom cobalt  
68 Ni Nickel atom ni  
69 LiK Lithium Potassium lik  
70 NaK Sodium Potassium nak  
71 NaK+ Sodium Potassium diatomic cation nak+  
72 K2 Potassium diatomic k2  
73 Cu2 Copper diatomic cu2  
74 Ca2 Calcium diatomic ca2  
75 CaC Calcium monocarbide cac  
76 SiC+ silicon monocarbide cation sic+  
77 ZnCH2 Zinc methylene znch2  
78 CuCH3 monomethyl copper cuch3  
79 ZnCH3 Zinc monomethyl znch3  
80 CH3SiH3 methyl silane ch3sih3  
81 CP Carbon monophosphide cp  
82 SiN Silicon nitride sin  
83 TiN Titanium mononitride tin  
84 SbN Antimony nitride sbn  
85 HNC hydrogen isocyanide hnc  
86 HCP Phosphaethyne hcp  
87 NNH Dinitrogen monohydride nnh  
88 HPO Hydrogen phosphorus oxide hpo  
89 P2H4 Diphosphine p2h4  
90 CH3PH2 Methyl phosphine ch3ph2  
91 LiO- lithium oxide anion lio-  
92 KO Potassium monoxide ko  
93 KO+ Potassium monoxide cation ko+  
94 CuO Copper Monoxide cuo  
95 MgO magnesium oxide mgo  
96 MgO- magnesium oxide anion mgo-  
97 CaO Calcium monoxide cao  
98 CaS Calcium sulfide cas  
99 ZnO zinc monoxide zno  
100 AlO Aluminum monoxide alo  
101 BS boron sulfide bs  
102 AlS Aluminum sulfide als  
103 CS carbon monosulfide cs  
104 PO Phosphorus monoxide po  
105 TeO Tellurium monoxide teo  
106 Te2 Tellurium diatomic te2  
107 NaOH sodium hydroxide naoh  
108 KOH Potassium hydroxide koh  
109 MgOH magnesium hydroxide mgoh  
110 CaOH Calcium monohydroxide caoh  
111 HCS Thioformyl radical hcs  
112 CH3O Methoxy radical ch3o  
113 CH3S thiomethoxy ch3s  
114 CH3SeH Methane selenol ch3seh  
115 H2ONH3 Water Ammonia Dimer h2onh3  
116 KF Potassium Fluoride kf  
117 KCl Potassium Chloride kcl  
118 CuF Copper monofluoride cuf  
119 CuCl Copper monochloride cucl  
120 KBr Potassium Bromide kbr  
121 LiI Lithium Iodide lii  
122 NaI Sodium Iodide nai  
123 KI Potassium Iodide ki  
124 CaF Calcium monofluoride caf  
125 CaCl calcium monochloride cacl  
126 ZnF- Zinc monofluoride anion znf-  
127 ZnF+ Zinc monofluoride cation znf+  
128 ZnCl Zinc monochloride zncl  
129 CaBr Calcium monobromide cabr  
130 AlI Aluminum monoiodide ali  
131 CF- carbon monofluoride anion cf-  
132 CCl carbon monochloride ccl  
133 SbF Antimony monofluoride sbf  
134 SbCl Antimony monochloride sbcl  
135 IO Iodine monoxide io  
136 IF Iodine monofluoride if  
137 ICl Iodine monochloride icl  
138 IBr Iodine monobromide ibr  
139 I2 Iodine diatomic i2  
140 I2+ Iodine diatomic cation i2+  
141 DOCl Hypochlorous acid-d docl  
142 HOI Hypoiodous acid hoi  
143 FHF Hydrogen difluoride fhf  
144 H2F2 Hydrogen fluoride dimer h2f2  
145 CH3I methyl iodide ch3i  
146 SiH3I Silyl Iodide sih3i  
147 C3+ carbon trimer cation c3+  
148 C3H3 Propargyl radical propargyl  
149 Zn(CH3)2 dimethyl zinc dmz  
150 SiH2(CH3)2 dimethylsilane dms  
151 KCN Potassium cyanide kcn  
152 CuCN Copper cyanide cucn  
153 N3- azide anion n3-  
154 HCNN diazomethyl radical hcnn  
155 CH3NC methyl isocyanide ch3nc  
156 NHCHNH2 aminomethanimine cn2h4  
157 C2H5N Aziridine c2h5n  
158 CH2CHNH2 aminoethene aminoethene  
159 NH2BHNH2 diaminoborane nh2bhnh2  
160 CH3NHCH3 Dimethylamine ch3nhch3  
161 NH2CH2NH3+ diaminoethane, protonated pdam  
162 SCN- thiocyanide anion scn-  
163 BO2 Boron dioxide bo2  
164 SiO2 silicon dioxide sio2  
165 SCTe Carbon sulfide Telluride scte  
166 PO2 Phosphorus dioxide po2  
167 TeO2 Tellurium Dioxide teo2  
168 CS2H+ Carbon disulfide, protonated cs2h+  
169 HNCO Isocyanic acid hnco  
170 HOCN cyanic acid hocn  
171 HCO2- formate anion hco2-  
172 HNNO nitrosoazane hnno  
173 HNO2 Nitrous acid hno2  
174 HCCOH ethynol hccoh  
175 CH2O2 Dioxirane diox  
176 CH3CO Acetyl radical ch3co  
177 CH3CO- Acetyl anion ch3co-  
178 CH3OO methylperoxy radical ch3oo  
179 CH2CHOH ethenol ch2choh  
180 NH3CHO+ Formamide, N-Protonated nh3cho+  
181 CH3OOH Methyl peroxide ch3ooh  
182 H2OH2CO water formaldehyde dimer h2oh2co  
183 CH3CH2OH Ethanol etoh  
184 CH3OCH3 Dimethyl ether meome  
185 CH3OHH2O methanol water dimer ch3ohh2o  
186 H2OCH3OH water methanol dimer h2och3oh  
187 ZnF2 Zinc difluoride znf2  
188 FCN Cyanogen fluoride fcn  
189 ClCN chlorocyanogen clcn  
190 ICN Cyanogen iodide icn  
191 MgCl2 Magnesium dichloride mgcl2  
192 CaCl2 Calcium Chloride cacl2  
193 ZnCl2 Zinc dichloride zncl2  
194 CaBr2 Calcium dibromide cabr2  
195 CaF2 Calcium difluoride caf2  
196 INO Nitrosyl iodide ino  
197 CCl2 dichloromethylene ccl2  
198 SiCl2 Dichlorosilylene sicl2  
199 FOO Dioxygen monofluoride radical foo  
200 ClOO chloroperoxy radical cloo  
201 ClS2 Sulfur chloride cls2  
202 NF2 Difluoroamino radical nf2  
203 F2O Difluorine monoxide f2o  
204 Cl2O Dichlorine monoxide cl2o  
205 I3- triiodide i3-  
206 HFCO formyl fluoride hfco  
207 BHF2 Difluoroborane bhf2  
208 BHCl2 Borane, dichloro- bhcl2  
209 CH2FCl fluorochloromethane ch2fcl  
210 CH2FI fluoroiodomethane ch2fi  
211 CH2ClI chloroiodomethane ch2cli  
212 CH2BrI bromoiodomethane ch2bri  
213 CH2I2 Diiodomethane ch2i2  
214 CH2CHF+ fluoroethene cation ch2chf+  
215 C2H3Cl Ethene, chloro- ch2chcl  
216 C2H3Br vinyl bromide c2h3br  
217 C2H3I Vinyl iodide c2h3i  
218 CH3OCl methyl hypochlorite ch3ocl  
219 C2H5F fluoroethane c2h5f  
220 CH3CH2Cl Ethyl chloride c2h5cl  
221 CH3SiFH2 fluoromethylsilane ch3sifh2  
222 C2H5I Ethyl iodide c2h5i  
223 XeF2 Xenon difluoride xef2  
224 C2H3CCH 1-Buten-3-yne c2h3cch  
225 H2CCCCH2 Butatriene h2cccch2  
226 C4H6 1-Methylcyclopropene c3100047  
227 C4H6 Cyclobutene c822355  
228 C4H6 Methylenecyclopropane c6142730  
229 CH2CCHCH3 1,2-Butadiene butad12  
230 CH3CCCH3 2-Butyne c503173  
231 CH3CHCHCH2 methylallyl radical c4h7  
232 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
233 CH3CHCHCH3 2-Butene, (E)- bute2e  
234 CH3CHCHCH3 2-Butene, (Z)- bute2z  
235 B(CH3)3 trimethylborane bme3  
236 Al(CH3)3 trimethyl aluminum tma  
237 C(CH3)3 Tert-butyl radical tbutyl  
238 CH2CH(CH3)2 Isobutyl radical isobutyl  
239 CH3CHCH2CH3 2-Butyl radical butyl2  
240 CH3CH(CH3)CH3 Isobutane isobutane  
241 SiH(CH3)3 trimethylsilane trimsi  
242 HCCCN Cyanoacetylene hcccn  
243 C3H3N acrylonitrile ch2chcn  
244 C3H7N Cyclopropylamine cpram  
245 C3H7N Azetidine azet  
246 C2H8N2 Ethylenediamine ethdiam  
247 CH3NHNHCH3 dimethyl hydrazine dmh  
248 CH3CH(NH2)CH3 2-Propanamine pram2  
249 N(CH3)3 Trimethylamine trimeam  
250 Li2O2 dilithium dioxide li2o2  
251 K2O2 dipotassium dioxide k2o2  
252 B2O2 Diboron dioxide b2o2  
253 CO3-- carbonate co3--  
254 NO3 Nitrogen trioxide no3  
255 TeO3 Tellurium trioxide teo3  
256 C2H2CO cyclopropenone c2h2co  
257 HCCCHO 2-propynal hcccho  
258 C2H2O2+ Ethanedial cation c2h2o2+  
259 H2CS3 thiocarbonic acid h2cs3  
260 C2H3NO Nitrosoethylene c2h3no  
261 CH3COO- acetate anion ch3coo-  
262 CH3ONO Methyl nitrite ch3ono  
263 H3BO3 Boric acid h3bo3  
264 C3H4O 2-Propyn-1-ol c107197  
265 C3H4O allenol c9000071  
266 C3H4O Cyclopropanone cpone  
267 C3H4O Methylketene c6004440  
268 NH2CONH2+ Urea cation urea+  
269 NH2CSNH2 Thiourea thiourea  
270 CH3COOH Acetic acid ch3cooh  
271 CH3OCHO methyl formate ch3ocho  
272 CHOCH2OH hydroxy acetaldehyde haa  
273 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
274 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
275 HCOOHH2O Formic acid water dimer hcoohh2o  
276 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
277 CH3CONH2 Acetamide acetamide  
278 C2H5OO ethylperoxy radical c2h5oo  
279 C3H6O Propylene oxide prox  
280 CH3COCH3 Acetone acetone  
281 C3H6S Thietane thietane  
282 C3H6S Thiirane, methyl- methiirane  
283 C2H6O2 1,2-Ethanediol ethdiol  
284 CH3OOCH3 dimethylperoxide dmp  
285 CH3SOCH3 Dimethyl sulfoxide dmso  
286 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
287 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
288 CH3COHCH3+ acetone, protonated acetoneh+  
289 CH3CHOHCH3 Isopropyl alcohol isoproh  
290 C3H7SH 1-Propanethiol prsh  
291 CH3CHSHCH3 2-Propanethiol isoprsh  
292 CH3SCH2CH3 Ethane, (methylthio)- etsme  
293 H2OCH3OCH3 water dimethylether dimer h2och3och3  
294 Na2F2 Sodium Fluoride Dimer na2f2  
295 Na2Cl2 Disodium dichloride na2cl2  
296 C2F2 difluoroacetylene c2f2  
297 C2Cl2 dichloroacetylene c2cl2  
298 ClNO2 Nitryl chloride clno2  
299 ClONO chlorine nitrite clono  
300 N2F2 (Z)-Difluorodiazene n2f2_z  
301 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
302 CCl2O Phosgene cl2co  
303 AlF2Cl Aluminum chloride difluoride alclf2  
304 ScF3 Scandium trifluoride ScF3  
305 AlFCl2 Aluminum dichloride fluoride alcl2f  
306 AlCl3 Aluminum trichloride alcl3  
307 AlBr3 Aluminum Bromide albr3  
308 ClO3 Chlorine trioxide clo3  
309 ClO3- chlorate anion clo3-  
310 BrO3- Bromate anion bro3-  
311 CF3 Trifluoromethyl radical cf3  
312 CCl3 Trichloromethyl radical ccl3  
313 SiCl3 trichlorosilyl radical sicl3  
314 SiCl3+ trichlorosilyl cation sicl3+  
315 SOCl2 thionyl chloride socl2  
316 SeOCl2 selenium oxychloride seocl2  
317 PF3 Phosphorus trifluoride pf3  
318 PCl3 Phosphorus trichloride pcl3  
319 SbF3 Antimony Trifluoride sbf3  
320 SbCl3 Antimony Trichloride sbcl3  
321 AsBr3 Arsenic tribromide asbr3  
322 NI3 Nitrogen triiodide ni3  
323 PI3 Phosphorus triiodide pi3  
324 ClSSCl Disulfur dichloride s2cl2  
325 BrF3 Bromine trifluoride brf3  
326 IF3 iodone trifluoride if3  
327 CHF2Cl difluorochloromethane chf2cl  
328 CHFCl2 fluorodichloromethane chfcl2  
329 CHCl3 Chloroform chcl3  
330 SiHCl3 Trichlorosilane sihcl3  
331 CHF2I difluoroiodomethane chf2i  
332 CHFClI fluorochloroiodomethane chfcli  
333 CHCl2I dichloroiodomethane chcl2i  
334 CHBr3 bromoform chbr3  
335 CHI3 Iodoform chi3  
336 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
337 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
338 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
339 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
340 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
341 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
342 C2H2Br2 1,1-dibromoethene c2h2br2  
343 CH2FCHO Fluoroacetaldehyde ch2fcho  
344 CH3COF Acetyl fluoride ch3cof  
345 CH2ClCHO chloroacetaldehyde ch2clcho  
346 CH3COCl Acetyl Chloride ch3cocl  
347 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
348 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
349 CH2CFCH3 2-fluoropropene 2fpro  
350 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
351 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
352 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
353 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
354 CH3CH2CH2Br n-propyl bromide prbr  
355 CH3CHBrCH3 i-propyl bromide iprbr  
356 C3H9O+ trimethyl oxonium cation c3h9o+  
357 C5H5- cylopentadienyl anion c5h5-  
358 C5H6 1,3-Cyclopentadiene c542927  
359 C5H6 1-Buten-3-yne, 2-methyl- c78808  
360 C5H6 3-Penten-1-yne, (E)- c2004695  
361 C5H6 3-Penten-1-yne, (Z)- c1574409  
362 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
363 C5H6 Cyclopropylacetylene c6746947  
364 C5H7 1,3-pentadienyl radical pdyl  
365 C5H8 1,2-Butadiene, 3-methyl- c598254  
366 C5H8 1,2-Pentadiene c591957  
367 C5H8 1,3-Butadiene, 2-methyl- c78795  
368 C5H8 1,3-Pentadiene, (E)- c2004708  
369 C5H8 1,3-Pentadiene, (Z)- c1574410  
370 C5H8 1,4-Pentadiene c591935  
371 C5H8 1-pentyne a1pentyne  
372 C5H8 2,3-Pentadiene c591968  
373 C5H8 Cyclobutane, methylene- c1120565  
374 C5H8 Cyclopentene c142290  
375 CH3CCCH2CH3 2-Pentyne 2pentyne  
376 C5H10 1-Butene, 2-methyl- c563462  
377 C5H10 2-Butene, 2-methyl- c513359  
378 C5H10 2-Pentene, (E)- c646048  
379 C5H10 2-Pentene, (Z)- c627203  
380 C5H10 Cyclopentane c287923  
381 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
382 CH2CHCH2CH2CH3 1-pentene pentene  
383 C5H11 2-Methylbut-2-yl radical c4348350  
384 C5H12 Butane, 2-methyl- buta2  
385 C5H12 Pentane pentane  
386 C5H12 Propane, 2,2-dimethyl- neopentane  
387 Si(CH3)4 tetramethylsilane tms  
388 N2O3 Dinitrogen trioxide n2o3  
389 C3H2N2 Malononitrile c3h2n2  
390 C2H3N3 1H-1,2,4-Triazole c288880  
391 C3H4N2 1H-Pyrazole 1hpyraz  
392 C4H5N (E)-2-Butenenitrile c627269  
393 C4H5N (Z)-2-Butenenitrile c1190767  
394 C4H5N 2H-pyrrole pyrrole2  
395 C4H5N 3H-pyrrole pyrrole3  
396 C4H5N Cyclopropanecarbonitrile c5500210  
397 CH2CHCH2CN Allylcyanide ch2chch2cn  
398 C3H6N2 3-Aminopropionitrile c151188  
399 C5H8 Bicyclo[2.1.0]pentane c185944  
400 C5H8 Spiropentane c157404  
401 C4H9N Cyclobutylamine cbam  
402 C4H9N Pyrrolidine pyrrolidine  
403 C3H10N2 1,2-Diaminopropane diampr12  
404 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
405 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
406 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
407 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
408 NH(C2H5)2 diethylamine dea  
409 CaCO3 Calcium Carbonate caco3  
410 PO4--- phosphate po4---  
411 SO4-- sulfate so4--  
412 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
413 CHOCOOH oxo acetic acid oaa  
414 H2SO4 Sulfuric acid h2so4  
415 H2SeO4 Selenic acid h2seo4  
416 C3H3NO Oxazole oxazole  
417 CH3C(O)OO acetyl peroxy radical ch3coo2  
418 CH3NO3 Methyl nitrate ch3no3  
419 H3PO4 Phosphoric Acid h3po4  
420 C4H4O Furan furan  
421 C4H4O+ Furan cation furan+  
422 C4H4S Thiophene furans  
423 C3H4O2 β–Propiolactone beta  
424 C3H4O2 2-Propenoic acid propenoic2  
425 C3H4O2 Methyl glyoxal megly  
426 C3H4O2 propanedial propanedial  
427 C3H4O2 propenalol propenalol  
428 HOCHCCHOH allenediol aldiol  
429 C2H4O3 trioxolane124 triox  
430 CH2CHCONH2 Acrylamide c79061  
431 CH5N3S Hydrazinecarbothioamide c79196  
432 H2NCH2COOH Glycine glycine  
433 C4H6O cis-2-butenal butenal2c  
434 C4H6O Cyclobutanone cbutone  
435 C4H6O Furan, 2,3-dihydro- furan23h  
436 C4H6O Furan, 2,5-dihydro- furan25h  
437 CHOCHCHCH3 2-Butenal butenal2  
438 C4H6S Thiophene, 2,3-dihydro- thiop23h  
439 C4H6S Thiophene, 2,5-dihydro- thiop25h  
440 C2H6N2O Urea, methyl- c598505  
441 C3H6O2 1,3-Dioxolane dioxolane  
442 CH3COOCH3 methyl acetate aame  
443 CH3SSSCH3 dimethyl trisulfide c2h6s3  
444 C3H7NO dimethylformamide dmf  
445 C3H7NO Propanamide propanam  
446 C2H3OC2H5 Ethene, ethoxy- c109922  
447 C4H8O Cyclobutanol c2919235  
448 C4H8O Furan, tetrahydro- thf  
449 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
450 CH3COCH2CH3 2-Butanone buta2one  
451 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
452 CHOCH2CH2CH3 Butanal butanal  
453 C3H8O2 1,3-Propanediol c504632  
454 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
455 C3H8O2 Methane, dimethoxy- c109875  
456 C3H8O2 Propylene glycol c57556  
457 C3H8S2 1,3-Propanedithiol c109808  
458 C4H10O 1-Butanol butanol1  
459 C4H10O 1-Propanol, 2-methyl- c78831  
460 C4H10O 2-Butanol, (.+/-.)- butanol2  
461 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
462 C4H10O Ethoxy ethane etoet  
463 C4H10O Propane, 2-methoxy- c598538  
464 C4H10O+ 1-Butanol cation butanol1+  
465 C2H5SC2H5 Diethyl sulfide etset  
466 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
467 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
468 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
469 FNO3 Fluorine nitrate fno3  
470 ClONO2 Chlorine nitrate clono2  
471 TiCl4 Titanium tetrachloride ticl4  
472 ClO4- perchlorate anion clo4-  
473 BF4- tetrafluoroboron anion bf4-  
474 ClFO3 Perchloryl fluoride clfo3  
475 SO2Cl2 Sulfuryl chloride so2cl2  
476 F3NO Nitrogen trifluoride oxide f3no  
477 F3PO Phosphoryl fluoride pf3o  
478 Cl3PO Phosphoryl chloride pcl3o  
479 CF4 Carbon tetrafluoride cf4  
480 SiF4 Silicon tetrafluoride sif4  
481 CFCl3 Trichloromonofluoromethane cfcl3  
482 GeF4 Germanium tetrafluoride gef4  
483 CCl4 Carbon tetrachloride ccl4  
484 CCl4+ Carbon tetrachloride cation ccl4+  
485 SiCl4 Silane, tetrachloro- sicl4  
486 CF3I trifluoroiodomethane cf3i  
487 CCl3I trichloroiodomethane ccl3i  
488 CFBr3 fluorotribromomethane cfbr3  
489 CFClBrI fluorochlorobromoiodomethane cfclbri  
490 CF2I2 difluorodiiodomethane cf2i2  
491 CBr4 Carbon tetrabromide cbr4  
492 CCl2I2 dichlorodiiodomethane ccl2i2  
493 SiBr4 Silicon tetrabromide sibr4  
494 CBr3I tribromoiododmethane cbr3i  
495 CI4 tetraiodomethane ci4  
496 SiI4 silicon tetraiodide sii4  
497 C2HF3 Trifluoroethylene c2hf3  
498 C2HF3+ Trifluoroethylene cation c2hf3+  
499 CHClCCl2 Trichloroethylene chclccl2  
500 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
501 HClO4 perchloric acid hclo4  
502 HSO3F Fluorosulfonic acid hso3f  
503 CHClCCHCl 1,3-dichloroallene chclcchcl  
504 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
505 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
506 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
507 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
508 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
509 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
510 NH3BCl3 Amminetrichloroboron nh3bcl3  
511 C3H5ClO Oxirane, (chloromethyl)- c106898  
512 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
513 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
514 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
515 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
516 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
517 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
518 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
519 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
520 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
521 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
522 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
523 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
524 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
525 C4H9F 1-fluorobutane butaf1  
526 CH3CHFCH2CH3 2-fluorobutane butaf2  
527 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
528 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
529 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
530 XeF4 Xenon tetrafluoride xef4  
531 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
532 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
533 C6H4 Benzyne benzyne  
534 C6H5 phenyl phenyl  
535 C6H6 1,2,4,5-Hexatetraene ht1245  
536 C6H6 2,4-Hexadiyne hexadiyne  
537 C6H6 3,4-Dimethylenecyclobutene cb34m  
538 C6H6+ Benzene cation c6h6+  
539 C6H8 (E)-hexa-1,3,5-triene c821078  
540 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
541 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
542 C6H8 1,3-Cyclohexadiene cyhexadiene13  
543 C6H8 1,4-Cyclohexadiene cyhexadiene14  
544 C6H8 3-Methylenecyclopentene c930267  
545 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
546 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
547 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
548 C6H10 1,3-Hexadiene, (E)- hexdi13e  
549 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
550 C6H10 1,4-Hexadiene, (E)- hexdi14t  
551 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
552 C6H10 1-Butyne, 3,3-dimethyl- c917920  
553 C6H10 1-Hexyne hexyne1  
554 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
555 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
556 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
557 C6H10 2-Hexyne c764352  
558 C6H10 cyclohexene cyclohexene  
559 C6H10 Cyclopentene, 1-methyl- c693890  
560 C6H10 Cyclopentene, 3-methyl- c1120623  
561 C6H10 Cyclopentene, 4-methyl- c1759815  
562 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
563 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
564 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
565 C6H12 (E)-2-Hexene e2hexene  
566 C6H12 (E)-3-methylpent-2-ene c616126  
567 C6H12 (E)-hex-3-ene e3hexene  
568 C6H12 (Z)-3-methylpent-2-ene c922623  
569 C6H12 (Z)-hex-2-ene z2hexene  
570 C6H12 (Z)-hex-3-ene z3hexene  
571 C6H12 2,3-dimethylbut-1-ene c563780  
572 C6H12 2,3-dimethyl-but-2-ene tmeet  
573 C6H12 3-methylenepentane c760214  
574 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
575 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
576 C6H12 Cyclohexane cyclohexane  
577 C6H12 Cyclopentane, methyl- c96377  
578 C6H12 Ethylcyclobutane c4806615  
579 C6H12 hex-1-ene hexene1  
580 C6H14 Butane, 2,2-dimethyl- buta22  
581 C6H14 Butane, 2,3-dimethyl- buta23  
582 C6H14 Hexane hexane  
583 C6H14 Pentane, 2-methyl- penta2  
584 C6H14 Pentane, 3-methyl- penta3  
585 C4N2 2-Butynedinitrile c4n2  
586 C2H2N4 sym-tetrazine ttz  
587 C3H3N3 1,3,5-Triazine triazine135  
588 CH3N5 5-Aminotetrazole c4418615  
589 C4H4N2 1,3-Diazine diazine13  
590 C4H4N2 Pyrazine pyrazine  
591 C4H4N2 Pyridazine pyridazine  
592 C4H4N2 Succinonitrile c110612  
593 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
594 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
595 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
596 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
597 C5H5N E-2,4-pentadienenitrile bdcn  
598 C5H5N Pyridine pyridine  
599 B3N3H6 borazine borazine  
600 C6H6 Fulvene fulvene  
601 C4H6N2 1H-Imidazole, 2-methyl- c693981  
602 C5H7N (E)-2-Pentenenitrile c26294984  
603 C5H7N (E)-3-Pentenenitrile c16529661  
604 C5H7N (Z)-2-Pentenenitrile c25899507  
605 C5H7N 1H-Pyrrole, 1-methyl- c96548  
606 C5H7N Cyclobutanecarbonitrile c4426113  
607 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
608 C5H9N Butanenitrile, 2-methyl- c18936179  
609 C5H9N Pentanenitrile c110598  
610 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
611 C6H10 Bicyclo[3.1.0]hexane c285585  
612 C5H11N Cyclopentanamine cypentam  
613 C5H11N Piperidine piper  
614 C4H12N2 1,2-Butanediamine c4426486  
615 C4H12N2 2-Methyl-1,2-propanediamine c811938  
616 Li2CO3 Lithium Carbonate li2co3  
617 C2H2O4 Oxalic Acid oxalic  
618 C2H3NO3 Oxamic acid oxamic  
619 C4H4O2 2(5H)-Furanone furanone  
620 C4H4O2 2-Oxetanone, 4-methylene- c674828  
621 C2H4N2O2 Oxalamide oxalamide  
622 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
623 C3H4S3 1,3-Dithiolane-2-thione c822388  
624 C2H4O4 Formic acid dimer fadimer  
625 C4H5NO 3-Methylisoxazole isox3m  
626 C4H5NO Isoxazole, 5-methyl- c5765446  
627 C4H5NS 4-Methylthiazole c693958  
628 C2H5NO3 Nitric acid, ethyl ester c625581  
629 C5H6S Thiophene, 2-methyl- c554143  
630 C5H6S Thiophene, 3-methyl- c616444  
631 C4H6O2 2,3-Butanedione c431038  
632 C4H6O2 2-Propenoic acid, methyl ester c96333  
633 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
634 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
635 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
636 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
637 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
638 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
639 C4H6OS Vinyl sulfoxide c1115157  
640 CH6N4S Carbonothioic dihydrazide thiacarb  
641 C2H6N2O2 (E)-Azodioxymethane c37765154  
642 C2H6N2O2 Dimethylnitroamine c4164287  
643 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
644 C2H6O3S Sulfurous acid, dimethyl ester c616422  
645 C4H7NO 2-Pyrrolidinone c616455  
646 C4H7NO Ethoxyacetonitrile etoaccn  
647 C4H7NO Methacrylamide c79390  
648 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
649 HCONH2CN2H4 formamide aminomethanimine dimer d13  
650 C3H7ONO Propyl nitrite prono  
651 CH3CH(CH3)ONO Isopropyl nitrite c541424  
652 CH3CH(NH2)COOH Alanine alanine  
653 CH3NHCH2COOH Sarcosine sarcosine  
654 NH2CH2CH2COOH β–alanine betaalanine  
655 NH2COOC2H5 Urethane urethane  
656 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
657 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
658 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
659 NH2CONHC2H5 Urea, ethyl- c625525  
660 C4H8O2 1,3-Dioxane dioxan13  
661 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
662 C4H8O2 1,4-Dioxane dioxan14  
663 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
664 C4H8O2 Ethyl acetate c141786  
665 C4H8OS s-Ethyl thioacetate c625605  
666 C3H8O3 1,2,3-Propanetriol glycerin  
667 C3H8O2S (Methylsulfonyl)ethane c594434  
668 C4H9NO Butanamide c541355  
669 C4H9NO Propanamide, 2-methyl- c563837  
670 C5H10O 2-Butanone, 3-methyl- c563804  
671 C5H10O 2H-Pyran, tetrahydro- c142687  
672 C5H10O 2-Pentanone mpk  
673 C5H10O Cyclopentanol c96413  
674 C5H10O Oxetane, 3,3-dimethyl- c6921353  
675 C5H10O Pentanal pal  
676 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
677 C5H10S 3-Ethylthio-1-propene c5296628  
678 C5H10S Cyclopentanethiol c1679078  
679 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
680 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
681 C4H10O2 1,1-Dimethoxyethane c534156  
682 C4H10O2 1,3-Butanediol budiol13  
683 C4H10O2 1,4-Butanediol budiol14  
684 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
685 C4H10OS Diethyl sulfoxide c70291  
686 C4H10S2 1,4-Butanedithiol budisl14  
687 C4H11NO Diethylhydroxylamine c3710847  
688 C5H12O 1-Butanol, 2-methyl- c137326  
689 C5H12O 1-Butanol, 3-methyl- c123513  
690 C5H12O 1-Pentanol pentanol1  
691 C5H12O 2-Butanol, 3-methyl- c598754  
692 C5H12O 2-Pentanol peol2  
693 C5H12O 3-Pentanol pentan3ol  
694 C5H12O Butane, 1-methoxy- meobu  
695 C5H12O Propane, 1-ethoxy- proet  
696 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
697 C5H12S 1-Butanethiol, 2-methyl- c1878188  
698 C5H12S 1-Butanethiol, 3-methyl- c541311  
699 C5H12S 1-Pentanethiol c110667  
700 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
701 C5H12S 2-Butanethiol, 2-methyl- c1679090  
702 C5H12S 2-Butanethiol, 3-methyl- c2084186  
703 C5H12S Butane, 1-(methylthio)- c628295  
704 C5H12S Ethyl propyl sulfide c4110503  
705 C5H12S Propane, 2-(ethylthio)- c5145993  
706 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
707 ClCOClCO Oxalyl chloride oxcl  
708 CF3CN Acetonitrile, trifluoro- cf3cn  
709 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
710 B2F4 Diboron tetrafluoride b2f4  
711 C2F4 Tetrafluoroethylene c2f4  
712 C2F4+ Tetrafluoroethylene cation c2f4+  
713 C2FCl3 fluorotrichloroethene c2fcl3  
714 C2Cl4 Tetrachloroethylene c2cl4  
715 PF5 Phosphorus pentafluoride pf5  
716 AsF5 Arsenic pentafluoride asf5  
717 PCl5 Phosphorus pentachloride pcl5  
718 SbCl5 Antimony pentachloride sbcl5  
719 BrF5 bromine pentafluoride brf5  
720 ClF5 chlorinepentafluoride clf5  
721 IF5 pentafluoroiodine if5  
722 CF3CHO trifluoroacetaldehyde cf3cho  
723 CCl3CHO trichloroacetaldehyde ccl3cho  
724 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
725 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
726 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
727 CH2BrCBr3 1,1,1,2-tetrabromo ethane c2h2br4  
728 CF3COOH trifluoroacetic acid cf3cooh  
729 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
730 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
731 C4H8Cl2 1,4-Dichlorobutane c110565  
732 C4H8Cl2 Butane, 1,2-dichloro- c616217  
733 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
734 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
735 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
736 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
737 C5H11Cl Pentane, 1-chloro- pencl1  
738 C6H5CH2 benzyl radical benzyl  
739 C6H5CH3 toluene toluene  
740 C7H8 cycloheptatriene cht  
741 C7H8 Norbornadiene norbor  
742 C7H8 Quadricyclane qucy  
743 C7H12 Norbornane nor  
744 C7H14 cycloheptane c7h14  
745 C7H16 2-methylhexane 2mhex  
746 C7H16 3-methylhexane hex3m  
747 C7H16 heptane heptane  
748 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
749 C6H7N 2-Methylpyridine mp  
750 C6H5NH2 aniline aniline  
751 C6H13N 2-Methylpiperidine pip2m  
752 C6H13N cyclohexanamine cham  
753 C6H15N triethylamine tea  
754 N2O5 Dinitrogen pentoxide n2o5  
755 C4H2O3 Maleic Anhydride malan  
756 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
757 C5H4O2 furfural furfural  
758 C6H5O phenoxy radical phenoxy  
759 C5H5NO 2(1H)-Pyridinone c72762006  
760 C5H5NO 2(3H)-Pyridinone c9000048  
761 C5H5NO 2(5H)-Pyridinone c9000037  
762 C5H5NO 2-Pyridinol c109104  
763 C5H5NO 3(2H)-Pyridinone c9000004  
764 C5H5NO 3(4H)-Pyridinone c9000026  
765 C5H5NO 3(6H)-Pyridinone c9000015  
766 C5H5NO 3-Pyridinol c109002  
767 C5H5NO 4(1H)-Pryidinone c9000060  
768 C5H5NO 4(3H)-Pryidinone c9000059  
769 C5H5NO 4-Pyridinol c626642  
770 C6H5OH phenol phenol  
771 C6H6O 2,4-Cyclohexadienone c24599573  
772 C6H6O 2,5-Cyclohexadienone c5664335  
773 C6H5SH Benzenethiol phsh  
774 HO2CCHNH2CH2OH Serine serine  
775 C4H8O2S Sulfolane sulfolane  
776 CH(C2H3)3 trivinyl methane tvm  
777 C6H10O cyclohexanone chexo  
778 C6H12O hexanal c6h12o  
779 C3H7OC3H7 di-n-propyl ether propr  
780 CF3COF trifluoroacetyl fluoride cf3cof  
781 CF3COCl trifluoroacetyl chloride cf3cocl  
782 SeF6 Selenium hexafluoride sef6  
783 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
784 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
785 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
786 CCl3CHCl2 pentachloroethane ccl3chcl2  
787 C6H5F Fluorobenzene bzf  
788 C6H5Cl chlorobenzene bzcl  
789 C6H5Br bromobenzene bzbr  
790 C8H6 Calicene calicene  
791 C6H5CCH phenylacetylene phac  
792 C8H6 benzocyclobutadiene bcbd  
793 C8H6 Pentalene pentalene  
794 C6H5CHCH2 Styrene styrene  
795 C8H8 cubane cubane  
796 C8H8 cyclooctatetraene cot  
797 C6H5CH2CH3 Ethylbenzene etbz  
798 CH3C6H4CH3 meta-xylene mxylene  
799 CH3C6H4CH3 paraxylene pxylene  
800 C8H14 Bicyclo[2.2.2]octane bico222  
801 C8H16 cyclooctane cyclooct  
802 (CH3)3CC(CH3)3 tetramethylbutane tmb  
803 C8H18 Octane c8h18  
804 C6H5CN phenyl cyanide phcn  
805 C6H12N2 Triethylenediamine ted  
806 C4O4-- squarate dianion c4o4--  
807 S8 Octasulfur s8  
808 C6H4O2 parabenzoquinone pbq  
809 C4H4N2O2 Uracil uracil  
810 C6H5OCH3 Anisole anisole  
811 C5H9NO2 Proline proline  
812 C6H12O2 Methyl pivalate c598981  
813 C6H12O2 Hexanoic acid hexa  
814 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
815 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
816 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
817 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
818 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
819 C2F6 hexafluoroethane c2f6  
820 IF7 Iodine heptafluoride if7  
821 C6H4F2 metadifluorobenzene mdfb  
822 C6H4F2 orthodifluorobenzene odfb  
823 C6H4F2 1,4-difluorobenzene pdfb  
824 C6H4Cl2 1,2-dichlorobenzene dcb12  
825 C6H4Cl2 1,3-dichlorobenzene dcb13  
826 C6H4Cl2 1,4-dichlorobenzene dcb14  
827 C9H8 Indene indene  
828 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
829 C9H12 n-propyl benzene prbz  
830 C9H20 Nonane nonane  
831 C(CN)4 tetracyanomethane c5n4  
832 C5H4N4 purine purine  
833 C8H7N Indole indole  
834 C3H3N3O3 cyanuric acid cyanuric  
835 C6H5NO2 Nitrobenzene c6h5no2  
836 C6H5COOH benzoic acid benzo  
837 CH3COC6H5 acetophenone acph  
838 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
839 C6H3F3 Benzene trifluoride 123 bzf3a  
840 C10H10 bullvalene bullv  
841 C10H16 adamantane adamantane  
842 C6N4 Tetracyanoethylene tcne  
843 C10H22 Decane decane  
844 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
845 C3F8 perfluoropropane c3f8  
846 Fe(CO)5 Iron pentacarbonyl ipc  
847 Fe(C5H5)2 ferrocene fecp2  
848 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
849 C12H8 Acenaphthylene acenaph  
850 C12H8 biphenylene biph  
851 C12H10 biphenyl biphenyl  
852 C12H10 Heptalene heptalene  
853 C6H12O6 Inositol inositol  
854 C6F6 hexafluorobenzene c6f6  
855 S2F10 disulphur decafluoride s2f10  
856 C13H10 Fluorene fluorene  
857 C14H10 Anthracene anth  
858 C14H10 Phenanthrene phenanthrene  
859 C12H10N2 azobenzene azobenzene  
860 C6H5COC6H5 benzophenone benzophenone  
861 C16H10 Pyrene pyrene  
862 C18H12 Tetracene tetracene  
863 C19H16 Triphenylmethane tpm  
864 C24H12 Coronene coronene  
865 C60 Buckminsterfullerene c60