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List of which calculations are completed at CCD /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 He Helium atom 1SKh
8 He Helium atom   
9 He+ Helium atom cation 2SKh
10 HeH+ Helium hydride cation 1ΣC∞v
11 He2+ helium diatomic cation 2ΣuD∞h
12 Li Lithium atom 2SKh
13 Li- Lithium atom anion 1SKh
14 Li+ Lithium atom cation 1SKh
15 Na Sodium atom 2SKh
16 Na- Sodium atom anion 1SKh
17 LiH Lithium Hydride 1ΣC∞v
18 LiH- lithium hydride anion 2ΣC∞v
19 LiH+ lithium hydride cation 2ΣC∞v
20 NaH sodium hydride 1ΣC∞v
21 NaH- sodium hydride anion 2ΣC∞v
22 NaH+ sodium hydride cation 2ΣC∞v
23 Be Beryllium atom 1SKh
24 Be+ Beryllium atom cation 2SKh
25 Mg Magnesium atom 1SKh
26 Mg- Magnesium atom anion 2PKh
27 Mg+ Magnesium atom cation 2SKh
28 BeH beryllium monohydride 2ΣC∞v
29 BeH- berylium monohydride anion 1ΣC∞v
30 BeH+ beryllium monohydride cation 1ΣC∞v
31 MgH magnesium monohydride 2ΣC∞v
32 MgH- magnesium monohydride anion 1ΣC∞v
33 MgH+ magnesium monohydride cation 1ΣC∞v
34 TiH Titanium monohydride 4ΦC∞v
35 ZnH+ Zinc, protonated   
36 BeH2 beryllium dihydride 1ΣgD∞h
37 BeH2+ Beryllium dihydride cation 2ΣC∞v
38 BeH2+ Beryllium dihydride cation 2ΣuD∞h
39 BeH2+ Beryllium dihydride cation   
40 MgH2 magnesium dihydride 1ΣgD∞h
41 B Boron atom 2PKh
42 B Boron atom 4PKh
43 B+ Boron atom cation 1SKh
44 Al Aluminum atom 2PKh
45 Al- Aluminum atom anion 3PKh
46 Al+ Aluminum atom cation 1SKh
47 Sc Scandium atom 2DKh
48 Sc+ Scandium cation 3DKh
49 Ga Gallium atom 2P 
50 Ga- Gallium atom anion 3POh
51 Ga+ Gallium atom cation 1S 
52 BH Boron monohydride 1ΣC∞v
53 BH Boron monohydride 3ΠC∞v
54 BH- boron monohydride anion 2ΠC∞v
55 BH- boron monohydride anion 4ΣC∞v
56 BH+ boron monohydride cation 2ΣC∞v
57 AlH- aluminum monohydride anion 2ΠC∞v
58 AlH+ aluminum monohydride cation 2ΣC∞v
59 ScH Scandium monohydride 1ΣC∞v
60 ScH+ Scandium monohydride cation 2ΣC∞v
61 GaH Gallium monohydride 1ΣC∞v
62 GaH+ Gallium monohydride cation 2ΣC∞v
63 BH2- boron dihydride anion 3B1C2v
64 BH2- boron dihydride anion 1A1C2v
65 BH2+ Boron dihydride cation 1ΣgD∞h
66 AlH2- aluminum dihydride anion 1A1C2v
67 AlH2+ aluminum dihydride cation 1ΣgD∞h
68 BH3 boron trihydride 1A1'D3h
69 BH3- boron trihydride anion 2A2"D3h
70 BH3+ boron trihydride cation 2E'D3h
71 BH3+ boron trihydride cation 2B2C2v
72 BH3+ boron trihydride cation  C2v
73 AlH3 aluminum trihydride 1A1'D3h
74 AlH3- aluminum trihydride anion 2A2"D3h
75 AlH3- aluminum trihydride anion  C3v
76 AlH3+ aluminum trihydride cation 2ED3h
77 AlH3+ aluminum trihydride cation 2A1C2v
78 ScH3 Scandium trihydride 1A1'D3h
79 ScH3 Scandium trihydride 1A1C3v
80 GaH3 Gallium trihydride 1A1'D3h
81 BH4 borohydride 2B2C2v
82 BH4- borohydride anion 1A1Td
83 C Carbon atom 3P0Kh
84 C Carbon atom 3P1Kh
85 C- Carbon atom anion 2DKh
86 C+ Carbon atom cation 2PKh
87 Si Silicon atom 3PKh
88 Si Silicon atom 1SKh
89 Si- Silicon atom anion 4SKh
90 Si+ Silicon atom cation 2PKh
91 Ge Germanium atom 3PKh
92 Ge- Germanium anion 4SKh
93 Ge+ Germanium cation 2PKh
94 CH Methylidyne 2Π1/2C∞v
95 CH Methylidyne 4Σ-C∞v
96 CH- methylidyne anion 3ΣC∞v
97 CH+ Methylidyne cation 1ΣC∞v
98 SiH Silylidyne 2ΠC∞v
99 SiH- silicon monohydride anion 3ΣC∞v
100 SiH+ silicon monohydride cation 1ΣC∞v
101 GeH germylidene 2ΠC∞v
102 GeH+ Germaniun monohyrdide cation 1ΣC∞v
103 CH2 Methylene 3B1C2v
104 CH2 Methylene 3ΣGD∞h
105 CH2 Methylene 1A1C2v
106 CH2- methylene anion 2B1C2v
107 CH2+ methylene cation 2A1C2v
108 CH2+ methylene cation 2ΠD∞h
109 SiH2 silicon dihydride 3B1C2v
110 SiH2- silicon dihydride anion 2B1C2v
111 SiH2+ silicon dihydride cation 2A1C2v
112 GeH2 germylene 1A1C2v
113 GeH2- germylene anion 2B1C2v
114 CH3 Methyl radical 2A1D3h
115 CH3- methyl anion 1A1C3v
116 CH3+ methyl cation 1A1'D3h
117 SiH3 Silyl radical 2A1C3v
118 SiH3- Silyl anion 1A1C3v
119 SiH3+ Silyl cation 1A1'D3h
120 GeH3 Germyl radical 2A1C3v
121 GeH3+ germyl cation 1A1'D3h
122 CD4 methane-d4 1A1Td
123 CH2D2 methane-d2 1A1C2v
124 CH3D methane-d 1A1C3v
125 CH4 Methane 1A1Td
126 CH4- Methane anion 2A1Td
127 CH4+ Methane cation 2B1C2v
128 CH4+ Methane cation 2T2Td
129 CH4+ Methane cation 2B2D2d
130 CHD3 methane-d3 1A1C3v
131 SiH2D2 silane-d2   
132 SiH4 Silane 1A1Td
133 GeH4 Germane 1A1Td
134 SiH5+ Silane, protonated   
135 N Nitrogen atom 4SKh
136 N Nitrogen atom 2DKh
137 N- Nitrogen atom anion 3SKh
138 N+ Nitrogen atom cation 3PKh
139 P Phosphorus atom 4SKh
140 P- Phosphorus atom anion 3PKh
141 P+ Phosphorus atom cation 3PKh
142 V Vanadium atom 4FKh
143 V+ Vanadium atom cation 5DKh
144 As Arsenic atomic 4SKh
145 As- Arsenic anion 3PKh
146 As+ Arsenic cation 3PKh
147 NH Imidogen 1Σ+C∞v
148 NH- Imidogen anion 2ΠC∞v
149 NH+ imidogen cation 2ΠC∞v
150 PH phosphorus monohydride 3Σ-C∞v
151 PH phosphorus monohydride 1ΔC∞v
152 PH- phosphorus monohydride anion 2ΠC∞v
153 PH+ phosphorus monohydride cation 2ΠC∞v
154 AsH Arsenic monohydride 3ΣC∞v
155 AsH Arsenic monohydride 1ΣC∞v
156 AsH+ Arsenic monohydride cation 2ΠC∞v
157 NH2 Amino radical 2B1C2v
158 NH2- amino anion 1A1C2v
159 NH2+ Amino cation 3B1C2v
160 NH2+ Amino cation 1A1C2v
161 PH2- Phosphino anion 1A1C2v
162 PH2+ Phosphino cation 1A1C2v
163 AsH2 Arsenic dihydride 2A1C2v
164 AsH2+ Arsenic dihydride cation 1A1C2v
165 NH3 Ammonia 1A1C3v
166 NH3- Ammonia anion 2A1C3v
167 NH3+ ammonia cation 2A2"D3h
168 PH3 Phosphine 1A1C3v
169 PH3+ Phosphine cation 2A1C3v
170 AsH3 Arsine 1A1C3v
171 AsH3+ Arsine cation 2A1C3v
172 AsH4+ Arsonium   
173 NH4 Ammonium radical   
174 NH4+ ammonium cation 1A1Td
175 PH4 Phosphoranyl radical   
176 PH4+ phosphonium cation   
177 O Oxygen atom 3SKh
178 O- Oxygen atom anion 2PKh
179 O+ Oxygen atom cation 4SKh
180 S Sulfur atom 3PKh
181 S Sulfur atom   
182 S- Sulfur atom anion 2PKh
183 S+ Sulfur atom cation 4SKh
184 Se Selenium atom 3PKh
185 Se- Selenium atom anion 2PKh
186 Se+ Selenium atom cation 4SKh
187 OH Hydroxyl radical 2ΠC∞v
188 OH- hydroxide anion 1ΣC∞v
189 OH+ hydoxyl cation 3ΣC∞v
190 OH+ hydoxyl cation 1ΣC∞v
191 HS Mercapto radical 2ΠC∞v
192 HS- mercapto anion 1ΣC∞v
193 HS+ sulfur monohydride cation 3ΣC∞v
194 CrH Chromium hydride 6ΣC∞v
195 CrH+ Chromium hydride cation 5ΣC∞v
196 HSe Selenium monohydride 2ΠC∞v
197 HSe- selenium monohydride anion 1ΣC∞v
198 HSe+ selenium monohydride cation 3ΣC∞v
199 HSe+ selenium monohydride cation 1ΣC∞v
200 H2O Water 1A1C2v
201 H2O- water anion 2A1C2v
202 H2O- water anion 2A'Cs
203 H2O+ water cation 2B1C2v
204 HDO Water-d1 1A1C2v
205 H2S Hydrogen sulfide 1A1C2v
206 H2S- Hydrogen sulfide anion 2A'Cs
207 H2S+ Hydrogen sulfide cation 2B1C2v
208 H2Se Hydrogen selenide 1A1C2v
209 H2Se+ Hydrogen selenide cation 2B1C2v
210 H3O+ hydronium cation 1A1C3v
211 H3S+ Sulfonium cation 1A1C3v
212 H3Se+ Hydrogen Selenide, protonated 1A1C3v
213 F Fluorine atom 2PKh
214 F- Fluorine atom anion 1SKh
215 F+ Fluorine atom cation 3SKh
216 F+ Fluorine atom cation 1DKh
217 Cl Chlorine atom 2PKh
218 Cl- Chlorine atom anion 1SKh
219 Cl+ Chlorine atom cation 3PKh
220 Cl+ Chlorine atom cation 1DKh
221 Br Bromine atom 2PKh
222 Br- Bromine atom anion 1SKh
223 Br+ Bromine atom cation 3PKh
224 DF Hydrofluoric acid-d 1ΣC∞v
225 HF Hydrogen fluoride 1ΣC∞v
226 HF- hydrogen fluoride anion 2ΣC∞v
227 HF+ hydrogen fluoride cation 2ΠC∞v
228 HCl Hydrogen chloride 1ΣC∞v
229 HCl- hydrogen chloride anion 2ΣC∞v
230 HCl+ hydrogen chloride cation 2ΠC∞v
231 HBr hydrogen bromide 1ΣC∞v
232 HBr- hydrogen bromide anion 2ΣC∞v
233 HBr+ hydrogen bromide cation 2ΠC∞v
234 H2Cl+ dihydrogen monochloride cation 1A1C2v
235 H2Br+ protonated hydrogen bromide 2A1C2v
236 Ne Neon atom 1SKh
237 Ne Neon atom   
238 Ne- Neon atom anion 2SKh
239 Ne+ Neon atom cation 2PKh
240 Ar Argon atom 1SKh
241 Ar- Argon atom anion 2SKh
242 Ar+ Argon atom cation 2PKh
243 Kr Krypton atom 1SKh
244 Kr+ Krypton cation 2PKh
245 HeLi+ Helium Lithium cation   
246 NeH neon hydrogen 2ΣC∞v
247 NeH+ neon hydrogen cation 1ΣC∞v
248 ArH+ Argon hydride cation 1ΣC∞v
249 KrH+ Protonated Krypton 1ΣC∞v
250 H2Ar H2 Ar dimer 1ΣC∞v
251 Li2 Lithium diatomic 1ΣgD∞v
252 Li2- lithium diatomic anion 2ΣuD∞h
253 Li2+ lithium diatomic cation 2ΣgD∞h
254 NaLi lithium sodium 1ΣC∞v
255 NaLi- lithium sodium anion 2ΣC∞v
256 NaLi+ lithium sodium cation 2ΣC∞v
257 Na2 Sodium diatomic 1ΣgD∞h
258 Na2- sodium diatomic anion 2ΣuD∞h
259 Na2+ sodium diatomic cation 2ΣgD∞h
260 LiBe Lithium Beryllium 2ΣC∞v
261 LiMg Lithium magnesium 2ΣC∞v
262 NaBe Sodium Beryllium 2ΣC∞v
263 NaMg Sodium Magnesium 2ΣC∞v
264 Be2 Beryllium diatomic 1ΣgD∞h
265 Be2 Beryllium diatomic 3ΠgD∞h
266 Be2- Beryllium diatomic anion 2ΠuD∞h
267 Be2+ Beryllium diatomic cation 2ΣuD∞h
268 BeMg Beryllium Magnesium 1ΣC∞v
269 Mg2 Magnesium diatomic 1ΣgD∞h
270 Mg2- magnesium diatomic anion 2ΠUD∞h
271 Mg2+ magnesium diatomic cation 2ΣuD∞h
272 LiB Lithium boride 3ΠC∞v
273 LiAl Lithium Aluminum   
274 NaAl Sodium aluminum 1ΣC∞v
275 BeB Beryllium monoboride 2ΠC∞v
276 B2 Boron diatomic 3ΣgD∞h
277 B2 Boron diatomic 1ΣgD∞h
278 B2 Boron diatomic 5ΣuD∞h
279 B2- Boron diatomic anion 4ΣgD∞h
280 B2+ Boron diatomic cation 2ΠD∞h
281 BAl Boron Aluminum 3ΣC∞v
282 Al2 Aluminum diatomic 1ΣgD∞h
283 Al2- aluminum diatomic anion 4ΣgD∞h
284 Al2+ aluminum diatomic cation 2ΣgD∞h
285 BGa Boron Gallium 3ΣC∞v
286 AlGa Aluminum Gallium 3ΣC∞v
287 AlGa Aluminum Gallium 1ΣC∞v
288 Ga2 Gallium diatomic 3Piu 
289 HBBH Diborane(2) 3ΣGD∞h
290 LiBH4 Lithium borohydride 1A1C3v
291 B2H4 Diborane(4) D2d 1A1D2d
292 HBHHBH Diborane(4) C2V 1A1C2v
293 B2H6 Diborane 1AgD2h
294 B2H6+ Diborane cation   
295 Al2H6 dialane 1AGD2h
296 Ga2H6 digallane 1AGD2h
297 LiC Lithium Carbide 4ΣC∞v
298 BeC Beryllium Carbide 3Σ-C∞v
299 BeC Beryllium Carbide   
300 BC boron monocarbide 4Σ-C∞v
301 BC boron monocarbide 2ΠC∞v
302 BC- boron monocarbide anion 3ΠuC∞v
303 BC- boron monocarbide anion 1Σg+C∞v
304 BC+ boron monocarbide cation 3ΣC∞v
305 BC+ boron monocarbide cation 1ΣC∞v
306 AlC Aluminum carbide 4ΣC∞v
307 BSi Boron silicide 4ΣC∞v
308 BSi Boron silicide 2ΣC∞v
309 C2 Carbon diatomic 1Σg+D∞h
310 C2 Carbon diatomic 3ΠuD∞h
311 C2- carbon diatomic anion 2ΣgD∞h
312 C2+ carbon diatomic cation 4ΣgD∞h
313 C2+ carbon diatomic cation 2ΠD∞h
314 SiC silicon monocarbide 3ΣC∞v
315 SiC silicon monocarbide 1ΣC∞v
316 SiC- silicon monocarbide anion 2ΣgC∞v
317 SiC+ silicon monocarbide cation 2ΠC∞v
318 Si2 Silicon diatomic 3ΣgD∞h
319 Si2 Silicon diatomic 1ΣgD∞h
320 Si2- silcon diatomic anion 2ΣgD∞h
321 Si2+ silcon diatomic cation 2ΠD∞h
322 GeC Germanium monocarbide 1ΣC∞v
323 GeC Germanium monocarbide   
324 SiGe Silicon Germanium   
325 Ge2 Germanium diatomic 3ΣgD∞h
326 Ge2 Germanium diatomic 1ΣGD∞h
327 C2H Ethynyl radical 2ΣC∞v
328 C2H- Ethynyl anion 1ΣC∞v
329 C2H+ Ethynyl cation 3ΠC∞v
330 C2H+ Ethynyl cation 1ΣC∞v
331 C2H2 Acetylene 1ΣgD∞h
332 C2H2+ acetylene cation 2ΠuD∞h
333 C2H2+ acetylene cation   
334 CCH2 vinylidene 3B2C2v
335 H2CC- vinylidene anion   
336 HCCH- acetylene anion   
337 HCCH- acetylene anion   
338 Si2H2 disilyne   
339 Si2H2 disilyne   
340 Si2H2 disilyne   
341 Si2H2 disilyne   
342 CH3Li methyl lithium 1A1C3v
343 CH2BH methyleneborane 1A1C2v
344 C2H3 vinyl 2A'Cs
345 C2H3- vinyl anion 1A'Cs
346 C2H3+ vinyl cation 1A1C2V bridging H
347 C2H3+ vinyl cation 1A1C2V HCCH2
348 C2H4 Ethylene 1AgD2h
349 C2H4- Ethylene anion 2B2gD2h
350 C2H4- Ethylene anion 2AgC2h
351 C2H4+ Ethylene cation 2B3uD2h
352 C2H4+ Ethylene cation 2B3D2
353 CH3CH methylmethylene 3A"Cs
354 Si2H4 Disilene   
355 Si2H4 Disilene   
356 Si2H4 Disilene   
357 CH3BH2 methylborane 1A'Cs
358 C2H5 Ethyl radical 2A'Cs
359 C2H5- Ethyl anion 1A'Cs
360 C2H6 Ethane 1A1gD3d
361 C2H6 Ethane 1A1'D3h
362 C2H6+ ethane cation 2BgC2h
363 C2H6+ ethane cation 2AgCi
364 Si2H6 disilane 1EuD3d
365 GeH3CH3 methyl germane 1A1C3v
366 C2H7+ Ethane, protonated 1AC2
367 LiN Lithium Nitride 3ΣC∞v
368 LiN Lithium Nitride 1ΣC∞v
369 LiN+ Lithium Nitride cation 4ΣC∞v
370 LiP Lithium monophosphide   
371 LiP Lithium monophosphide   
372 BeN Beryllium mononitride 4ΣC∞v
373 BeN Beryllium mononitride 2ΠC∞v
374 BeN- Beryllium mononitride anion 1ΣC∞v
375 BeN+ Beryllium mononitride cation 3ΣC∞v
376 BeN+ Beryllium mononitride cation 1ΣC∞v
377 MgN Magnesium Nitride   
378 MgN Magnesium Nitride   
379 BN- boron nitride anion 2ΣC∞v
380 AlN- aluminum mononitride anion 2ΣC∞v
381 AlN+ aluminum mononitride cation 2ΠC∞v
382 BP Boron monophosphide 3ΠC∞v
383 BP Boron monophosphide 1ΣC∞v
384 AlP Aluminum monophosphide 3ΣC∞v
385 AlP Aluminum monophosphide 3ΠC∞v
386 AlP Aluminum monophosphide 1ΣC∞v
387 GaN Gallium mononitride 3ΠC∞v
388 GaN Gallium mononitride 1ΣC∞v
389 GaP Gallium monophosphide 3ΣC∞v
390 GaP Gallium monophosphide 1ΣC∞v
391 GaAs Gallium arsenide 3Π 
392 GaAs Gallium arsenide 1Σ 
393 BN boron nitride 3ΠC∞v
394 BN boron nitride 1ΣC∞v
395 BN+ boron nitride cation 2ΠC∞v
396 AlN Aluminum nitride 1ΣC∞v
397 CN Cyano radical 2ΣC∞v
398 CN- cyanide anion 1ΣC∞v
399 CN+ Cyano cation 1ΣC∞v
400 CP- carbon monophosphide anion 1ΣC∞v
401 CP+ carbon monophosphide cation 3ΣC∞v
402 CP+ carbon monophosphide cation 1ΣC∞v
403 SiN- silicon mononitride anion 1ΣC∞v
404 SiN+ silicon mononitride cation 3ΠC∞v
405 SiP Silicon monophosphide 2ΠC∞v
406 SiP- Silicon monophosphide anion 1ΣC∞v
407 SiP+ Silicon monophosphide cation 3ΣC∞v
408 SiP+ Silicon monophosphide cation 1ΣC∞v
409 N2 Nitrogen diatomic 1ΣgD∞h
410 N2 Nitrogen diatomic   
411 N2- nitrogen diatomic anion 2ΠgD∞h
412 N2+ diatomic nitrogen cation 2ΣgD∞h
413 PN Phosphorus mononitride 1ΣC∞v
414 PN- phosphorus nitride anion 2ΠC∞v
415 PN+ phosphorus nitride cation 2ΠC∞v
416 P2 Phosphorus diatomic 1ΣgD∞h
417 P2- phosphorus diatomic anion 2ΠgD∞h
418 P2+ phosphorus diatomic cation 2ΠUD∞h
419 AsN Arsenic mononitride 1ΣC∞v
420 AsP Arsenic monophosphide 1ΣC∞v
421 As2 Arsenic diatomic 1ΣgD∞h
422 HCN Hydrogen cyanide 1ΣC∞v
423 HCN- Hydrogen cyanide anion 2A'Cs
424 HCN+ hydrogen cyanide cation 2ΠC∞v
425 HNC+ hydrogen isocyanide cation   
426 HCP+ Phosphaethyne cation   
427 NNH+ Dinitrogen monohydride cation 1ΣC∞v
428 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
429 LiNH2 lithium amide   
430 HBNH Boranimine 1ΣC∞v
431 CNH2 Aminomethylidyne radical 2B2C2v
432 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
433 H2CN Dihydrogen cyanide radical 2B2C2v
434 H2CN+ hydrocyanonium cation 1A1C2v
435 HCNH methyleneazane 2A'CS cis
436 HCNH methyleneazane 2A'CS trans
437 HCNH+ N-protonated HCN 1ΣC∞v
438 H2NN Isodiazene   
439 N2H2 (E)-diazene 1AgC2h
440 N2H2 (Z)-Diazene 1A1C2v
441 N2H2+ trans-diazene cation 2AGC2h
442 CH2NH Methanimine 1A'Cs
443 CH2NH+ Methanimine cation   
444 CHNH2 aminomethylene   
445 CHNH2+ Aminocarbene cation   
446 CH2PH Phosphaethene 1A'Cs
447 BH2NH2 Boranamine   
448 CH2NH2+ methyleneamine cation 1A1C2v
449 N2H4 Hydrazine 1AC2
450 N2H4+ hydrazine cation 2AGC2h
451 CH3NH2 methyl amine 1A'Cs
452 CH3NH2+ methyl amine cation 2A'Cs
453 SiH3NH2 Silane, amino   
454 N2H5+ protonated hydrazine 1A'Cs
455 BH3PH3 borane phosphine   
456 BH3NH3 borane ammonia 1A1C3v
457 CH3NH3 methyl ammonium radical 2A1C3v
458 CH3NH3+ protonated methylamine 1A1C3v
459 CH3PH3+ methyl phosphine, protonated 1A1C3v
460 NH3NH3 Ammonia Dimer 1AgC2h
461 NH3NH3 Ammonia Dimer 1A'Cs
462 N2H7+ ammonia ammonium dimer   
463 LiO lithium oxide 2ΣC∞v
464 LiO- lithium oxide anion 1ΣC∞v
465 LiO- lithium oxide anion 3ΣC∞v
466 LiO+ lithium oxide cation 3ΣC∞v
467 LiO+ lithium oxide cation 1ΣC∞v
468 LiS Lithium monosulfide 2ΠC∞v
469 LiS+ Lithium sulfide cation 3ΣC∞v
470 NaO sodium monoxide 2ΣC∞v
471 NaO- sodium oxide anion 1ΣC∞v
472 NaO+ sodium oxide cation 3ΣC∞v
473 NaS Sodium sulfide 2ΠC∞v
474 LiSe Lithium monoselenide   
475 BeO beryllium oxide 1ΣC∞v
476 BeO- Beryllium monoxide anion 2ΣC∞v
477 BeO+ Beryllium monoxide cation 2ΠC∞v
478 MgO- magnesium oxide anion 2ΣC∞v
479 MgO+ magnesium oxide cation 2ΠC∞v
480 MgS- magnesium sulfide anion 2ΣC∞v
481 MgS+ magnesium sulfide cation 2ΠC∞v
482 ZnS Zinc sulfide 1Σ+C∞v
483 BeS- Beryllium monosulfide anion 2ΣC∞v
484 BeS+ Beryllium monosulfide cation 2ΠC∞v
485 BO boron monoxide 2ΣC∞v
486 BO- boron monoxide anion 1ΣC∞v
487 AlO- Aluminum monoxide anion 1ΣC∞v
488 AlO+ aluminum monoxide cation 1ΣC∞v
489 BS- boron monosulfide anion 1ΣC∞v
490 BS+ boron monosulfide cation 1ΣC∞v
491 AlS- aluminum monosulfide anion 1ΣC∞v
492 AlS+ aluminum monosulfide cation 1ΣC∞v
493 ScO Scandium monoxide 2ΣC∞v
494 GaO Gallium monoxide 2ΣC∞v
495 GaS Gallium monosulfide   
496 BO+ boron monoxide cation 1ΣC∞v
497 CO Carbon monoxide 1ΣC∞v
498 CO Carbon monoxide 3ΠC∞v
499 CO- carbon monoxide anion 2ΠC∞v
500 CO+ carbon monoxide cation 2ΣC∞v
501 CS- carbon monosulfide anion 2ΠC∞v
502 CS+ carbon monosulfide cation 2ΣC∞v
503 SiO Silicon monoxide 1ΣC∞v
504 SiO- silicon monoxide anion 2ΠC∞v
505 SiO+ silicon monoxide cation 2ΣC∞v
506 SiS silicon monosulfide 1ΣC∞v
507 SiS- silicon monosulfide anion 2ΠC∞v
508 SiS+ silicon monosulfide cation 2ΣC∞v
509 TiO Titanium monoxide 3ΔC∞v
510 CSe Carbon monoselenide 1ΣC∞v
511 CSe- Carbon monoselenide anion 2ΠC∞v
512 CSe+ Carbon monoselenide cation 2ΣC∞v
513 GeO Germanium monoxide 1ΣC∞v
514 GeS Germanium monosulfide 1ΣC∞v
515 SiSe Silicon Monoselenide   
516 SiSe+ Silicon Monoselenide cation   
517 GeSe Germanium monoselenide   
518 NO Nitric oxide 2ΠC∞v
519 NO- nitric oxide anion 3ΣC∞v
520 NO- nitric oxide anion 1ΔC∞v
521 NO+ nitric oxide cation 1ΣC∞v
522 NS Mononitrogen monosulfide 2ΠC∞v
523 NS- nitrogen sulfide anion 3ΣC∞v
524 NS- nitrogen sulfide anion 1ΣC∞v
525 NS+ nitrogen sulfide cation 1ΣC∞v
526 PO Phosphorus monoxide 2ΠC∞v
527 PO- phosphorus monoxide anion 3ΣC∞v
528 PO+ phosphorus monoxide cation 1ΣC∞v
529 PS phosphorus sulfide 2ΣC∞v
530 PS- phosphorus monosulfide anion 3ΣC∞v
531 PS- phosphorus monosulfide anion 1ΣC∞v
532 PS+ phosphorus monosulfide cation 1ΣC∞v
533 VO Vanadium monoxide 4Σ- 
534 AsO Arsenic monoxide 2ΠC∞v
535 NSe Nitrogen monoselenide 2ΠC∞v
536 AsS Arsenic monosulfide 2ΠC∞v
537 PSe Phosphorus monoselenide 2ΠC∞v
538 AsSe Arsenic monoselenide 2ΠC∞v
539 O2 Oxygen diatomic 3ΣgD∞h
540 O2 Oxygen diatomic 1ΔgD∞h
541 O2- oxygen diatomic anion 2ΠD∞h
542 O2-- dioxygen dianion   
543 O2+ diatomic oxygen cation 2ΠgD∞h
544 SO Sulfur monoxide 3ΣC∞v
545 SO Sulfur monoxide 1ΣC∞v
546 SO- sulfur monoxide anion 2ΠC∞v
547 SO+ sulfur monoxide cation 2ΠC∞v
548 S2 Sulfur diatomic 3ΣgD∞h
549 S2 Sulfur diatomic 1ΣD∞h
550 S2- sulfur diatomic anion 2ΠD∞h
551 S2+ sulfur diatomic cation 2ΠD∞h
552 SeO Selenium monoxide 3ΣC∞v
553 SeO Selenium monoxide 1?C∞v
554 SeO- selenium monoxide anion 2ΠC∞v
555 SeO+ selenium monoxide cation 2ΠC∞v
556 SeS- selenium monosulfide anion 2ΠC∞v
557 SeS+ selenium monosulfide cation 2ΠC∞v
558 Se2 Selenium diatomic 3ΣgD∞h
559 Se2 Selenium diatomic 1Σg+D∞h
560 Se2- selenium diatomic anion 2ΠD∞h
561 Se2+ selenium diatomic cation 2ΠgD∞h
562 LiOH lithium hydroxide 1ΣC∞v
563 BeOH beryllium monohydroxide 2A'Cs
564 BeOH beryllium monohydroxide 2ΣC∞v
565 HBO Boron hydride oxide 1ΣC∞v
566 HBS hydrogen boron sulfide 1ΣC∞v
567 COH Hydroxymethylidyne   
568 COH+ Carbon Monoxide, protonated 1ΣC∞v
569 HCO Formyl radical 2A'Cs
570 HCO- formyl anion 1A'Cs
571 HCO+ Formyl cation 1ΣC∞v
572 HCS- Thioformyl anion 1A'Cs
573 HCS+ Thioformyl cation 1ΣC∞v
574 HNO Nitrosyl hydride 1A'Cs
575 HNO- Nitrosyl hydride anion 2A"Cs
576 HNO+ Nitrosyl hydride cation 2A'Cs
577 NOH Hydroxyimidogen 3A"Cs
578 NOH+ O-protonated nitric oxide 2A'Cs
579 HNS Sulfur imide 1A'Cs
580 HNS- Sulfur imide anion 2ACs
581 HO2 Hydroperoxy radical 2A"Cs
582 HO2- Hydroperoxy anion 1A'Cs
583 HO2+ Hydroperoxy cation 3A"Cs
584 HO2+ Hydroperoxy cation 1A'Cs
585 HSO+ Sulfur Monoxide, S-protonated   
586 SOH Sulfur Hydroxide   
587 SOH+ Sulfur Monoxide, protonated   
588 HS2 Thiosulfeno radical 2A"Cs
589 H2CO Formaldehyde 1A1C2v
590 H2CO- formaldehyde anion 2A'Cs
591 H2CO- formaldehyde anion   
592 H2CO+ formaldehyde cation 2B2C2v
593 HOCH hydroxycarbene 1A'CS trans
594 HOCH hydroxycarbene 1A'CS cis
595 H2CS Thioformaldehyde 1A1C2v
596 H2CS- thioformaldehyde anion   
597 H2CS- thioformaldehyde anion   
598 H2CS+ thioformaldehyde cation 2B2C2v
599 H2CSe Selenoformaldehyde   
600 H2NO nitroxide 2B1C2v
601 H2NO nitroxide 2A'Cs
602 H2O2 Hydrogen peroxide 1AC2
603 H2O2 Hydrogen peroxide 1AgC2h
604 H2O2+ Hydrogen peroxide cation 2BgC2h
605 H2O2+ Hydrogen peroxide cation 2A1C2v
606 H2OO water oxide   
607 HOSH hydrogen thioperoxide   
608 H2S2 Disulfane 1AC2
609 H2S2+ hydrogen disulfide cation 2BgC2h
610 H2Se2 hydrogen diselenide   
611 CH2OH Hydroxymethyl radical 2AC1
612 CH2OH+ hydroxymethyl cation 1A'Cs
613 CH3O- methoxy anion 1A1C3v
614 CH3O+ Methoxy cation 3A1C3v
615 H2CSH+ Thioformaldehyde, protonated 1A'Cs
616 NH2OH hydroxylamine 1A'Cs
617 NH2OH+ Hydroxylamine cation   
618 NH3O Ammonia Oxide 1A1C3v
619 H2POH Phosphinous acid 1A1'CS trans
620 H2POH Phosphinous acid 1A1'CS cis
621 H3PO Phosphine oxide 1A1C3v
622 NH2SH Thiohydroxylamine   
623 NH2SH Thiohydroxylamine   
624 NH3S sulfidoazane   
625 H3O2+ hydrogen peroxide, protonated 1A'Cs
626 CH3OH Methyl alcohol 1A'Cs
627 CH3OH- Methyl alcohol anion 2A'Cs
628 CH3OH- Methyl alcohol anion 2A'CS eclipsed
629 CH3OH+ Methyl alcohol cation 2A"Cs
630 CH3OH+ Methyl alcohol cation 2AC1
631 CH3SH Methanethiol 1A'Cs
632 CH3SH+ Methanethiol cation 2A"Cs
633 SiH3OH silanol   
634 NH2OH2+ protonated hydroxylamine   
635 NH3OH+ N-protonated hydroxylamine   
636 H2OH2O water dimer 1A'Cs
637 CH3OH2+ Methanol, protonated 1A'Cs
638 CH3SH2+ protonated methylsulfide 1A'Cs
639 H5O2+ Dihydroxonium ion 1AC2
640 LiF lithium fluoride 1ΣC∞v
641 LiCl lithium chloride 1ΣC∞v
642 LiCl- lithium chloride anion 2ΣC∞v
643 LiCl+ lithium chloride cation 2ΠC∞v
644 NaF sodium fluoride 1ΣC∞v
645 NaF- sodium fluoride anion 2ΣC∞v
646 NaF+ sodium fluoride cation 2ΣC∞v
647 NaCl Sodium Chloride 1ΣC∞v
648 NaCl- sodium chloride anion 2ΣC∞v
649 NaCl+ sodium chloride cation 2ΠC∞v
650 LiBr Lithium Bromide 1ΣC∞v
651 LiBr- lithium bromide anion 2ΣC∞v
652 LiBr+ lithium bromide cation 2ΠC∞v
653 NaBr- sodium bromide anion 2ΣC∞v
654 NaBr+ sodium bromide cation 2ΠC∞v
655 LiF- lithium fluoride anion 2ΣC∞v
656 LiF+ lithium fluoride cation 2ΠC∞v
657 BeF- Beryllium monofluoride anion 1ΣC∞v
658 BeF+ Beryllium monofluoride cation 1ΣC∞v
659 MgF- magnesium fluoride anion 1ΣC∞v
660 MgF+ magnesium fluoride cation 1ΣC∞v
661 MgCl- magnesium monochloride anion 1ΣC∞v
662 MgCl+ magnesium monochloride cation 1ΣC∞v
663 TiCl Titanium Monochloride 4ΣC∞v
664 ZnF Zinc monofluoride 2ΣC∞v
665 BeCl- beryllium monochloride anion 1ΣC∞v
666 BeCl+ beryllium monochloride cation 1ΣC∞v
667 BF Boron monofluoride 1ΣC∞v
668 BF- Boron monofluoride anion 2ΠC∞v
669 BF+ Boron monofluoride cation 2ΣC∞v
670 AlF Aluminum monofluoride 1Σ+C∞v
671 AlF- Aluminum monofluoride anion 2ΠC∞v
672 AlF+ Aluminum monofluoride cation 2ΣC∞v
673 BCl- boron monochloride anion 2ΠC∞v
674 BCl+ boron monochloride cation 2ΣC∞v
675 AlCl Aluminum monochloride 1ΣC∞v
676 AlCl- aluminum monochloride anion 2ΠC∞v
677 AlCl+ aluminum monochloride cation 2ΣC∞v
678 ScF Scandium monofluoride 1ΣC∞v
679 BBr Boron monobromide 1ΣC∞v
680 GaF Gallium monofluoride 1ΣC∞v
681 GaF+ Gallium monofluoride cation 2ΣC∞v
682 AlBr Aluminum monobromide   
683 GaCl Gallium monochloride 1ΣGC∞v
684 GaCl+ Gallium monochloride cation 2ΣC∞v
685 GaBr Gallium monobromide   
686 CF Fluoromethylidyne 2ΠC∞v
687 CF- carbon monofluoride anion 1ΣC∞v
688 CF+ carbon monofluoride cation 1ΣC∞v
689 CCl- carbon monochloride anion 3ΣC∞v
690 CCl+ carbon monochloride cation 1ΣC∞v
691 SiF silicon monofluoride 2ΠC∞v
692 SiF- silicon monofluoride anion 3ΣC∞v
693 SiF+ silicon monofluoride cation 1ΣC∞v
694 SiCl Clorosilylidyne 2ΠC∞v
695 SiCl- silicon monochloride anion 3ΣC∞v
696 SiCl+ silicon monochloride cation 1ΣC∞v
697 CBr Carbon monobromide 2ΠC∞v
698 GeF Germanium monofluoride 2ΠC∞v
699 GeF+ Germanium monofluoride cation 1ΣC∞v
700 GeCl Germanium monochloride 2ΠC∞v
701 GeCl+ Germanium monochloride cation   
702 SiBr Silicon monobromide 2ΠC∞v
703 SiBr+ Silicon monobromide cation   
704 NF nitrogen fluoride 1ΣC∞v
705 NF- nitrogen monofluorine anion 2ΠC∞v
706 NF+ nitrogen monofluoirde cation 2ΠC∞v
707 NCl nitrogen monochloride 3ΣC∞v
708 NCl nitrogen monochloride 1ΣC∞v
709 NCl- nitrogen monochloride anion 2ΠC∞v
710 NCl+ nitrogen monochloride cation 2ΠC∞v
711 PF phosphorus monofluoride 1ΔC∞v
712 PF- phosphorus monofluoride anion 2ΠC∞v
713 PF+ phosphorus monofluoride cation 2ΠC∞v
714 PCl phosphorus chloride 1ΣC∞v
715 PCl- phosphorus monochloride anion 2ΠC∞v
716 PCl+ phosphorus monochloride cation 2ΠC∞v
717 AsF Arsenic monofluoride 3ΣC∞v
718 AsF Arsenic monofluoride 1ΔC∞v
719 NBr nitrogen monobromide 3Σ-C∞v
720 AsCl Arsenic monochloride 3ΣC∞v
721 PBr Phosphorus monobromide   
722 FO Oxygen monofluoride 2ΠC∞v
723 FO- flourine oxide anion 1ΣC∞v
724 FO+ fluorine monoxide cation 3ΣC∞v
725 ClO Monochlorine monoxide 2ΠC∞v
726 ClO- chlorine monoxide anion 1ΣC∞v
727 ClO+ chlorine monoxide cation 3ΣC∞v
728 ClO+ chlorine monoxide cation 1ΣC∞v
729 SF Monosulfur monofluoride 2ΠC∞v
730 SF- sulfur monofluoride anion 1ΣC∞v
731 SF+ sulfur monofluoride cation 3ΣC∞v
732 SF+ sulfur monofluoride cation 1ΣC∞v
733 SCl sulfur monochloride 2ΠC∞v
734 SCl- sulfur monochloride anion 1ΣC∞v
735 SCl+ sulfur monochloride cation 3ΣgC∞v
736 SCl+ sulfur monochloride cation 1ΣC∞v
737 BrO Bromine monoxide 2ΠC∞v
738 BrO- Bromine monoxide anion 1ΣC∞v
739 BrO+ Bromine monoxide cation   
740 SeF Selenium monofluoride 2ΠC∞v
741 SBr Sulfur monobromide radical   
742 SBr+ Sulfur monobromide cation   
743 SeCl Selenium monochloride 2ΠC∞v
744 SeBr Selenium monobromide   
745 BrCl Bromine monochloride 1ΣC∞v
746 F2 Fluorine diatomic 1ΣgD∞h
747 F2- flourine diatomic anion 2ΣuD∞h
748 F2+ flourine diatomic cation 2ΠgD∞h
749 ClF Chlorine monofluoride 1Σ+C∞v
750 ClF- clorine monofluoride anion 2ΣC∞v
751 ClF+ clorine monofluoride cation 2ΠC∞v
752 Cl2 Chlorine diatomic 1ΣgD∞h
753 Cl2- chlorine diatomic anion 2ΣuD∞h
754 Cl2+ chlorine diatomic cation 2ΠgD∞h
755 BrF Bromine monofluoride 1ΣC∞v
756 BrF- bromine fluoride anion 2ΣC∞v
757 BrF+ bromine fluoride cation 2ΠC∞v
758 BrCl- bromine chloride anion 2ΣC∞v
759 BrCl+ bromine chloride cation 2ΠC∞v
760 Br2 Bromine diatomic 1ΣgD∞h
761 Br2- bromine diatomic anion 2ΣuD∞h
762 Br2+ bromine diatomic cation 2ΠgD∞h
763 HCF Fluoromethylene 1A'Cs
764 HCF Fluoromethylene 3A"Cs
765 HCCl Chloromethylene 1A'Cs
766 HCCl Chloromethylene 3A"Cs
767 HSiF fluorosilylene   
768 HSiCl Chlorosilylene   
769 HSiBr monobromosilylene   
770 CHBr bromomethylene 1A'Cs
771 CHBr bromomethylene 3A"Cs
772 HOF Hypofluorous acid 1A'Cs
773 HOCl hypochlorous acid 1A'Cs
774 HOCl+ hypochlorous acid cation   
775 HOBr Hypobromous acid 1A'Cs
776 HOBr+ Hypobromous acid cation 2A"Cs
777 F2H+ Fluorine, protonated 1A'Cs
778 FHF- Hydrogen difluoride anion 1ΣgD∞h
779 ClFH+ Chlorine fluoride, F-protonated   
780 FClH+ Chlorine fluoride, Cl-protonated   
781 Cl2H+ Chlorine, protonated 1A'Cs
782 CH2Br bromomethyl radical 2A'Cs
783 CH2Br bromomethyl radical   
784 CH2F fluoromethyl radical 2ACs
785 CH2F+ fluoromethyl cation   
786 CH2Cl+ chloromethyl cation   
787 CH2Cl chloromethyl radical 2A'Cs
788 CH2Cl chloromethyl radical 2B1C2v
789 NH2F monofluoroamine 1A'Cs
790 NH2Cl chloramine 1A'Cs
791 CH3F+ methyl fluoride cation   
792 CD3F methylfluoride-d3 1A1C3v
793 CH3F Methyl fluoride 1A1C3v
794 CD3Cl methyl chloride d3 1A1C3v
795 CH3Cl Methyl chloride 1A1C3v
796 CH3Cl+ Methyl chloride cation   
797 SiH3F monofluorosilane 1A1C3v
798 SiH3Cl chlorosilane 1A1C1
799 CH3Br methyl bromide 1A1C3v
800 GeH3F monofluorogermane   
801 GeH3Cl monochlorogermane   
802 SiH3Br bromosilane 1A1C3v
803 NH3Cl+ protonated monochloroammonia   
804 CH3ClH+ methyl chloride, protonated   
805 NH4Cl Ammonium chloride   
806 LiNe+ Lithium Neon cation   
807 Ne2 Neon diatomic 1ΣgD∞h
808 Ne2+ Neon diatomic cation 2ΣuD∞h
809 Ar2 Argon diatomic 1SgD∞h
810 Ar2+ Argon diatomic cation 2ΣuD∞h
811 Li3 Lithium trimer 2B2C2v
812 Li3+ Lithium trimer cation 1A1'D3h
813 C3 carbon trimer 1ΣgD∞h
814 C3 carbon trimer 1A1C2v
815 C3+ carbon trimer cation 2ΣuD∞h
816 SiC2 Silicon dicarbide   
817 C3H3 cyclopropenyl radical 2A'Cs
818 C3H3- Propargyl anion 1A'Cs
819 C3H3+ cyclopropenyl cation 1A1D3h
820 C3H3+ Propargyl cation 1A1C2v
821 C3H4 cyclopropene 1A1C2v
822 CH2CCH2 allene 1A1D2d
823 CH3CCH propyne 1A'C3v
824 C3H5 Allyl radical 2A2C2v
825 C3H5 Allyl radical 2A"Cs
826 C3H5+ Allyl cation 1A1C2v
827 CH3CHCH 1-propenyl radical 2A'Cs
828 C3H6 Cyclopropane 1A1'D3h
829 CH2CHCH3 Propene 1A'Cs
830 C3H7 n-Propyl radical 2A"C1
831 C3H7+ cyclopropane, protonated   
832 CH3CHCH3 Isopropyl radical 2AC2
833 CH3CHCH3+ Isopropyl cation 1AC2
834 C3H8 Propane 1A1C2v
835 Si3H8 trisilane   
836 LiCN lithium cyanide 1ΣC*V LiCN
837 LiCN lithium cyanide 1A'Cs
838 LiCN lithium cyanide 1ΣC*V LiNC
839 NaCN Sodium Cyanide 1ΣC∞v
840 NaCN Sodium Cyanide 1ACs
841 NaCN Sodium Cyanide 1ΣC∞v
842 ZnCN Zinc monocyanide 2ΣC∞v
843 ZnNC Zinc isocyanide 2ΣC∞v
844 AlCN Aluminum monocyanide   
845 AlNC Aluminum isocyanide   
846 CN2 3H-Diazirin-3-ylidene 1A1C2v
847 CNN Diazocarbene   
848 NCN Cyanoimidogen 3ΣgD∞h
849 NCN Cyanoimidogen 1ΣgD∞h
850 N3 azide radical 2ΠgD∞h
851 N3+ azide cation 3ΣgD∞h
852 N3+ azide cation 3ΣC∞v
853 HCCN cyanomethylene 3A"Cs
854 HCCN cyanomethylene 3ΣC∞v
855 HCCN cyanomethylene   
856 HN3 hydrogen azide 1A'Cs
857 HN3+ Hydrazoic acid cation   
858 HNCNH diiminomethane 1AC2
859 NH2CN cyanamide 1A1C2v
860 HNNNH+ 1,2-Triazadienium   
861 NH2NN+ hydrazoic acid, protonated   
862 CH3CN Acetonitrile 1A1C3v
863 CH3CN- acetonitrile anion 2EC3v
864 CH3CN- acetonitrile anion 2A'Cs
865 CH3CN+ Acetonitrile cation 2A"Cs
866 CHNCH2 2H-Azirine   
867 CHNHCH 1H-Azirine   
868 H2CCNH Ethenimine   
869 H2CNCH methyleneaminomethylene   
870 HCCNH2 Ethynamine   
871 HCNCH2+ 2H-Azirine cation   
872 HNCNH2+ diiminomethane, protonated 1A'Cs
873 NCNH3+ Cyanamide, protonated 1A1C3v
874 NH2CNH+ cyanamide, cn protonated   
875 NH3CN+ cyanamide, amine protonated   
876 CH2CHNH vinylazine 2A"CS cis
877 CH2CHNH vinylazine 2A"CS trans
878 CH3CHN methylmethaniminyl radical 2A'Cs
879 CH3CHNH ethanimine 1A'CS NH down
880 C2H5NH+ Protonated Aziridine 1A1C2v
881 C2H6N+ aziridine, protonated 1A1C2v
882 NH2CH2NH2 diaminomethane 1A1C2v
883 CH3CH2NH2 Ethylamine   
884 CH3PHCH3 dimethylphosphine 1A'Cs
885 (CH3)2NH2+ dimethylammonium cation 1A1C2v
886 CH3CH2NH3+ ethylamine, protonated 1A'Cs
887 Li2O dilithium oxide 1ΣgD∞h
888 Li2O+ dilithium oxide cation 2ΠD∞h
889 Li2S dilithium sulfide 1ΣGD∞h
890 Li2S dilithium sulfide 1A1C2v
891 Na2O disodium monoxide 1ΣgLinear
892 Na2O disodium monoxide 1A1C2v
893 Na2S Sodium sulfide   
894 Na2S Sodium sulfide   
895 LiO2 Lithium dioxide   
896 NaO2 Sodium superoxide   
897 CCO Dicarbon monoxide 3ΣC∞v
898 CCO Dicarbon monoxide 1ΠC∞v
899 NCO isocyanato radical 2ΠC∞v
900 BO2- Boron dioxide anion 1ΣgD∞h
901 BO2+ Boron dioxide cation 3ΣgD∞h
902 N2O Nitrous oxide 1ΣC∞v
903 N2O- Nitrous oxide anion 2A'Cs
904 N2O+ Nitrous oxide cation 2ΠC∞v
905 NNS Nitrogen sulfide 1ΣC∞v
906 PPO Phosphorus oxide phosphide 1ΣC∞v
907 CO2 Carbon dioxide 1ΣgD∞h
908 CO2- Carbon dioxide anion 2A1C2v
909 CO2+ Carbon dioxide cation 2ΠgD∞h
910 CO2+ Carbon dioxide cation 2ΠC∞v
911 OCS Carbonyl sulfide 1ΣC∞v
912 OCS+ Carbonyl sulfide cation 2ΠC∞v
913 CS2 Carbon disulfide 1ΣgD∞h
914 CS2- Carbon disulfide anion 2A1C2v
915 CS2+ Carbon disulfide cation 2ΠD∞h
916 TiO2 Titanium dioxide 1A1C2v
917 SiS2 Silicon disulfide 1ΣGD∞h
918 GeO2 Germanium dioxide 1ΣgD∞h
919 OCSe Carbonyl selenide 1ΣC∞v
920 SCSe Carbon sulfide selenide   
921 GeS2 Germanium disulfide 1ΣGD∞h
922 CSe2 Carbon diselenide 1A1D∞h
923 NO2 Nitrogen dioxide 2A1C2v
924 NO2- Nitrogen dioxide anion 1A1C2v
925 NO2+ Nitrogen dioxide cation 1ΣGD∞h
926 NSO sulfinyl amidogen   
927 PO2+ Phosphorus dioxide cation 1ΣGD∞h
928 SNO Nitrogen oxide sulfide   
929 AsO2 Aresenic dioxide 2A1C2v
930 O3 Ozone 1A1Cs
931 O3- Ozone anion 2B1C2v
932 O3+ Ozone cation 2A1C2v
933 SO2 Sulfur dioxide 1A1C2v
934 SO2- Sulfur dioxide anion 2B1C2v
935 SO2+ Sulfur dioxide cation 2A1C2v
936 SSO Disulfur monoxide 1A'Cs
937 S3 Sulfur trimer 1A1C2v
938 S3 Sulfur trimer   
939 S3- Sulfur trimer anion 2B1C2v
940 S3+ Sulfur trimer cation 2B2C2v
941 SeO2 Selenium dioxide 1A1C2v
942 SeO2+ Selenium dioxide cation 2A1C2v
943 HCCO ketenyl radical 2ΠC∞v
944 HCCO ketenyl radical 2A"Cs
945 HCNO fulminic acid 1ΣC∞v
946 HCNO fulminic acid 1A'Cs
947 HNCS Isothiocyanic acid   
948 HSCN thiocyanic acid 1A'Cs
949 HNNO+ Nitrous oxide, N-protonated 1A'Cs
950 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
951 HCOO formate neutral radical 2A'Cs
952 HOCO Hydrocarboxyl radical 1A'cis
953 HOCO Hydrocarboxyl radical 1A'trans
954 HOCO+ Hydrocarboxyl cation 1A'Cs
955 HNO2+ nitrous acid cation 2A'Cs
956 O3H+ protonated ozone 1A'Cs
957 O3H+ protonated ozone   
958 SO2H+ protonated sulfur dioxide 1A'Cs
959 C2H2O Oxirene 1A1C2v
960 CH2CO Ketene 1A1C2v
961 CH2CO+ Ketene cation 2B1C2v
962 CH2CS Thioketene   
963 Be(OH)2 Beryllium hydroxide   
964 Mg(OH)2 Magnesium dihydroxide 1AC2
965 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
966 NH2NO Nitrosamide 1AC1
967 H2COO Dioxymethyl radical 2A'Cs
968 H2COO+ dioxymethyl cation 2A'Cs
969 HCOOH Formic acid 1A'Cs
970 HCOOH Formic acid   
971 H2O3 Hydrogen trioxide 1AC2
972 HSSSH trisulfane 1AC2
973 HSSSH trisulfane 1A'Cs
974 NaOCH3 Sodium methoxide 1A1C3v
975 CH2BOH hydroxy(methylene)borane 1A'Cs
976 BH3CO Borane carbonyl 1A1C3v
977 CH3BO Borane, methyloxo- 1A1C3v
978 CH2CHO Vinyloxy radical 2A"Cs
979 CH2COH+ ketene, protonated   
980 CH3CO+ acetyl cation 1A1C3v
981 CH2NOH formaldoxime 1A'Cs
982 CH3NO nitrosomethane 1A'Cs
983 CHONH2 formamide 1A'Planar
984 CHONH2 formamide 1ANon-Planar
985 CNOH3 1,2-oxaziridine 1AC1
986 HOCHNH hydroxymethylimine 1A'CS H all up
987 HOCHNH hydroxymethylimine 1A'CS OH down
988 HOCHNH hydroxymethylimine 1A'CS CH up
989 CHSNH2 thioformamide   
990 NHCHSH Methanimidothioic acid   
991 CH2OOH CH2OOH radical 2AC1
992 CH3OO- methylperoxy anion 1A'Cs
993 CH3OO+ methylperoxy cation 1A'Cs
994 C2H4O Ethylene oxide 1A1C2v
995 C2H4O+ ethylene oxide cation   
996 CH3CHO Acetaldehyde 1A'Cs
997 CH3CHO+ acetaldehyde cation   
998 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
999 C2H4S Thiirane 1A1C2v
1000 CH2CHSH Ethenethiol   
1001 CH3CHS Thioacetaldehyde 1A'C1
1002 H2CONH2+ protonated formamide 1A'Cs
1003 NH2CHOH+ Formamide, O-protonated   
1004 CH2(OH)2 methanediol 1AC2
1005 CH3SSH Hydrogen methyl disulfide   
1006 HSCH2SH Methanedithiol   
1007 C2H4OH+ ethylene oxide, protonated 1A'Cs
1008 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1009 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1010 CH3CH2O Ethoxy radical 2A'Cs
1011 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1012 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1013 CH3OCH2 methoxymethyl radical 2AC1
1014 NH2CH2OH aminomethanol   
1015 CH3CH2SH ethanethiol 1A'Cs
1016 CH3CH2SH ethanethiol 1AC1
1017 CH3SCH3 Dimethyl sulfide 1A1C2v
1018 CH3SCH3+ dimethyl sulfide cation   
1019 CH3SeCH3 dimethylselenide 1A1C2v
1020 CuF2 Copper difluoride 2ΠgD∞h
1021 CNF iso cyanogen fluoride 1ΣC∞v
1022 BrCN Cyanogen bromide 1ΣC∞v
1023 FBO Boron monofluoride monoxide   
1024 BeF2 Beryllium fluoride 1ΣgD∞h
1025 MgF2 Magnesium fluoride 1ΣgD∞h
1026 BeCl2 Beryllium chloride 1ΣgD∞h
1027 BeBr2 Beryllium bromide   
1028 FCO Carbonyl fluoride 2A'Cs
1029 FCO+ Carbonyl fluoride cation 1ΣC∞v
1030 ClCO carbonyl monochloride 2A'Cs
1031 BF2 Boron difluoride radical 2A1C2v
1032 FNO Nitrosyl fluoride 1A'Cs
1033 ClNO Nitrosyl chloride 1A'Cs
1034 FNS Thionitrosyl fluoride 1A'Cs
1035 FSN Thiazyl fluoride 1A'Cs
1036 OPCl Phosphorus oxychloride   
1037 BrNO Nitrosyl bromide 1A'Cs
1038 CF2 Difluoromethylene 1A1D∞h
1039 CF2 Difluoromethylene 3B1C2v
1040 CF2- Difluoromethylene anion 2B1C2v
1041 CF2+ Difluoromethylene cation 2A1C2v
1042 CFCl chlorofluoromethylene 1A'Cs
1043 SiF2 Silicon difluoride 1A1C2v
1044 SiF2 Silicon difluoride 3B1C2v
1045 SiF2+ Silicon difluoride cation 2A1C2v
1046 CCl2- dichloromethylene anion 2B1C2v
1047 CCl2+ dichloromethylene cation 2A1C2v
1048 GeF2 Germanium difluoride 1A1C2v
1049 GeCl2 Germanium dichloride 1A1C2v
1050 CBr2 dibromomethylene 1A1C2v
1051 CBr2 dibromomethylene 3B1C2v
1052 FOO+ Fluorine dioxide cation   
1053 ClOO+ chloroperoxy cation 1A'Cs
1054 OClO Chlorine dioxide 2B1D∞h
1055 OClO- Chlorine dioxide anion 1A'Cs
1056 OClO+ Chlorine dioxide cation 1A1C2v
1057 ClSO Sulfur chloride oxide 2A"Cs
1058 BrOO Bromine dioxide   
1059 OBrO Bromine dioxide radical 2B1C2v
1060 NF2+ Difluoroamino cation 1A1C2v
1061 PF2 Phosphorus difluoride   
1062 PF2+ Phosphorus difluoride cation   
1063 FClO chlorosyl fluoride 1A'Cs
1064 ClOF Chlorine hypofluorite 1A'Cs
1065 SF2 sulfur difluoride 1A1C2v
1066 SF2- sulfur difluoride anion 2A'Cs
1067 SF2- sulfur difluoride anion 2ΠD∞h
1068 SF2+ sulfur difluoride cation 2B1C2v
1069 SCl2 Sulfur dichloride 1A1C2v
1070 SeF2 Selenium difluoride   
1071 BrOCl Bromine hypochlorite 1A'Cs
1072 SeCl2 Selenium Dichloride   
1073 SBr2 Sulfur dibromide   
1074 SeBr2 Selenium dibromide   
1075 BrOBr Bromine oxide 1A1C2v
1076 F3- trifluoride anion 1ΣgD∞h
1077 Cl3- trichloride anion 1ΣgD∞h
1078 Br3- tribromide anion   
1079 SFCl Sulfur chloride fluoride   
1080 HCCF Fluoroacetylene 1ΣC∞v
1081 HCCF+ fluoroacetylene cation 2ΠC∞v
1082 HCCCl Chloroacetylene 1ΣC∞v
1083 HCCBr bromoacetylene 1ΣC∞v
1084 HFCO+ formyl fluoride cation 2A'Cs
1085 COHCl Formyl chloride 1A'Cs
1086 COHBr Formyl bromide 1A'Cs
1087 CHCl2 dichloromethyl radical 2B1C2v
1088 CHCl2 dichloromethyl radical 2A'Cs
1089 CHF2 difluoromethyl radical 2ACs
1090 CHF2+ difluoromethyl cation   
1091 CHFCl Chlorofluoromethyl radical   
1092 CHFCl+ Chlorofluoromethyl cation   
1093 CHCl2+ dichloromethyl cation   
1094 CHBr2 dibromomethyl radical   
1095 HOClO Chlorous acid 1AC1
1096 NHF2 difluoramine   
1097 NHCl2 dichloroamine   
1098 CH2F2 Methane, difluoro- 1A1C2v
1099 SiH2F2 difluorosilane   
1100 CH2Cl2 Methylene chloride 1A1C2v
1101 CH2BrF Methane, bromofluoro- 1A'Cs
1102 CH2BrCl Methane, bromochloro- 1A'Cs
1103 CH2Br2 dibromomethane 1A1C2v
1104 SiH2Cl2 dichlorosilane 1A1C2v
1105 CH3MgBr Methyl Magnesium Bromide   
1106 CH2CHF Ethene, fluoro- 1A'Cs
1107 CH2FOH fluoromethanol   
1108 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1109 CHClCH3 1-chloroethyl radical 2AC1
1110 C2H5Br Ethyl bromide 1A'Cs
1111 KrF2 Krypton difluoride 1ΣGD∞h
1112 B4H10 Tetraborane(10) 1A1C2v
1113 C4 Carbon tetramer 3ΣgD∞h
1114 C4 Carbon tetramer   
1115 C4+ Carbon tetramer cation 2ΠgD∞h
1116 C4H2 Diacetylene 1ΣgD∞h
1117 C4H2+ diacetlyene cation 2ΠgD∞h
1118 C4H4 cyclobutadiene 1AgD2h
1119 C4H4 Tetrahedrane   
1120 C4H6 1-Methylcyclopropene 1AC1
1121 CH2CHCHCH2 1,3-Butadiene 1AC2
1122 CHCCH2CH3 1-Butyne 1A'Cs
1123 CH3CHCHCH2 methylallyl radical 2A"Cs
1124 C4H8 methylcyclopropane 1A'Cs
1125 CH2CHCH2CH3 1-Butene 1AC1
1126 CH3CH2CH2CH3 Butane 1AgAnti
1127 CH3CH2CH2CH3 Butane 1AGauche
1128 Li3N trilithium nitride 1A'D3h
1129 Li3N trilithium nitride 1A1C3v
1130 C2N2 Cyanogen 1ΣgD∞h
1131 C2N2+ Cyanogen cation 2ΠgD∞h
1132 As4 Arsenic tetramer 1A1Td
1133 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1134 H2CNCN cyanamide, methylene   
1135 HNCCNH Ethenediimine   
1136 C3H3N+ acrylonitrile cation 2A"Cs
1137 CH3N3 methyl azide 1A'Cs
1138 NH2CCNH2 Diaminoacetylene 1AC2
1139 NH2CH2CN Aminoacetonitrile 1A'Cs
1140 CH3NHN2+ methyl azide, protonated 1AC1
1141 C2H5CN ethyl cyanide 1A'Cs
1142 CH5N3 Guanidine 1AC1
1143 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1144 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1145 H2NCHCHNH2 diaminoethylene   
1146 CH6N3+ guanidinium 1A1'D3h
1147 CH6N3+ guanidinium 1A1D3
1148 CH7N3 triaminomethane   
1149 C4H8 cyclobutane 1A1D2d
1150 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1151 P(CH3)3 trimethylphosphine 1A1C3v
1152 N(SiH3)3 trisilylamine   
1153 (CH3)3NH+ protonated trimethyl amine   
1154 C3H7NH3+ n-propylamine, protonated 1A'Cs
1155 C3O Tricarbon monoxide 1ΣC∞v
1156 ONNO NO dimer 1Agtrans C2H
1157 ONNO NO dimer 1A1cis C2V
1158 S2N2 Disulfur dinitride 1AGD2h
1159 CS3-- Carbonotrithioate   
1160 NO3- nitrate anion 1A1'D3h
1161 NO3+ nitrogen trioxide cation 1A1C2v
1162 NO3+ nitrogen trioxide cation 1A1'D3h
1163 SO3 Sulfur trioxide 1A1'D3h
1164 SO3- Sulfur trioxide anion 2A1pyramidal
1165 SO3- Sulfur trioxide anion 2A2"planar
1166 SO3-- Sulfate dianion   
1167 SO3+ Sulfur trioxide cation 2A2'D3h
1168 SeO3 selenium trioxide 1A1'D3h
1169 S4 Sulfur tetramer   
1170 S4 Sulfur tetramer   
1171 S4 Sulfur tetramer   
1172 HCO3- bicarbonate anion   
1173 HSO3 Hydroxysulfonyl radical 2AC1
1174 NH2NO2 nitramide 1A'Cs
1175 C3H2O Propadienal   
1176 C3H2O Propadienal   
1177 C2H2O2 Ethanedial 1AgC2h
1178 H2CO3 Carbonic acid 1A1C2v
1179 H2NO3+ Nitric Acid, Protonated 1A1C2v
1180 H2SO3 Sulfurous acid 1A'Cs
1181 CH3NCO methylisocyante   
1182 HOCH2CN cyanomethanol   
1183 CH3NO2 Methane, nitro- 1A'Cs
1184 NH2COOH Carbamic acid 1A'Cs
1185 NH2COOH Carbamic acid 1AC1
1186 H3AlO3 Aluminum hydroxide   
1187 H3CO3+ carbonic acid, protonated 1A'C3h
1188 CH2CHCHO Acrolein 1A'Cs
1189 CH2CHCHO Acrolein   
1190 NH2CONH2 Urea 1AC2
1191 NH2CONH2 Urea 1A'Cs
1192 NH2CONH2 Urea 1A1C2v
1193 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1194 NH3COOH+ protonated Carbamic acid 1A'Cs
1195 CH3COCH2 Acetonyl radical 2A"Cs
1196 CH2C(OH)NH2 1-amino vinyl alchohol   
1197 CH3C(OH)=NH Ethaninidic acid   
1198 CH3CHNOH Acetaldoxime 1A'CS cis
1199 HCONHCH3 N-methylformamide 1A'CS cis
1200 HCONHCH3 N-methylformamide 1A'CS trans
1201 CH3CSNH2 Ethanethioamide   
1202 CH5N2O+ urea, N-protonated 1A'Cs
1203 H2NCOHNH2+ urea, protonated 1A'Cs
1204 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1205 C3H5OH Cyclopropanol 1AC1
1206 C3H6O 2-Propen-1-ol 1AC1
1207 C3H6O Acetone enol 1A'Cs
1208 C3H6O Oxetane 1A1C2v
1209 C3H6O Oxetane 1A'Cs
1210 CH3CH2CHO Propanal 1A'Cs
1211 CH3COCH3- acetone anion 2A'Cs
1212 CH3CSCH3 Thioacetone 1A1C2v
1213 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1214 C3H7OH 1-Propanol   
1215 CH3OC2H5 Ethane, methoxy- 1A'Cs
1216 Li2F2 Lithium fluoride dimer   
1217 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1218 FNO2 Nitryl fluoride 1A1C2v
1219 FONO Nitrosyl hypofluorite 1A'CS cis
1220 ClONO chlorine nitrite 1A'CS cis
1221 BrONO Bromine nitrite 1A'CS trans
1222 CF2O Carbonic difluoride 1A1C2v
1223 CF2O+ Carbonic difluoride cation   
1224 COFCl Carbonic chloride fluoride 1A'Cs
1225 Cl2CS Thiophosgene 1A1C2v
1226 COBr2 Carbonic dibromide 1A1C2v
1227 BF3 Borane, trifluoro- 1A'D3h
1228 BF3- Borane, trifluoro- anion 2A1D3h
1229 BF3- Borane, trifluoro- anion 2A1C3v
1230 BF3+ boron trifluoride cation 2A2'D3h
1231 BF3+ boron trifluoride cation 2B2C2v
1232 BF3+ boron trifluoride cation   
1233 AlF3 Aluminum trifluoride 1A1'D3h
1234 BClF2 Chlorodifluoroborane   
1235 ScF3 Scandium trifluoride 1A1'D3h
1236 BCl3 Borane, trichloro- 1A1'D3h
1237 BCl3+ Boron Trichloride cation   
1238 GaF3 Gallium trifluoride 1A1'D3h
1239 GaCl3 Gallium trichloride 1A1'D3h
1240 BBr3 Boron tribromide 1A1'D3h
1241 CF3- Trifluoromethyl anion 1A1C3v
1242 CF3+ Trifluoromethyl cation 1A1'D3h
1243 CF2Cl difluorochloromethyl radical   
1244 SiF3 Silicon trifluoride radical 2A1C3v
1245 SiF3+ Silicon trifluoride cation 1A1'D3h
1246 CFCl2 dichlorofluoromethyl radical   
1247 CCl3- Trichloromethyl anion 1A1C3v
1248 CCl3+ Trichloromethyl cation 1A1'D3h
1249 SiCl3+ trichlorosilyl cation 1A1'D3h
1250 CBr3 tribromomethyl radical   
1251 FOOF Perfluoroperoxide 1AC2
1252 ClO2F Chloryl fluoride 1A'Cs
1253 F2SO Thionyl Fluoride 1A'Cs
1254 ClOOCl Dichlorine dioxide 1AC2
1255 SSCl2 Thiothionyl chloride   
1256 NF3 Nitrogen trifluoride 1A1C3v
1257 NF3- Nitrogen trifluoride anion 2A1C3v
1258 NF3- Nitrogen trifluoride anion 2ACs
1259 NF3+ Nitrogen trifluoride cation 2A1C3v
1260 NCl3 nitrogen trichloride 1A1C3v
1261 AsF3 Arsenic trifluoride 1A1C3v
1262 AsCl3 Arsenous trichloride 1A1C3v
1263 NBr3 Nitrogen Tribromide 1A1C3v
1264 PBr3 Phosphorus tribromide 1A1C3v
1265 SF3 Sulfur trifluoride 2A'Cs
1266 ClF3 Chlorine trifluoride 1A1'D3h
1267 ClF3 Chlorine trifluoride 1A1C2v
1268 HClO3 Chloric Acid 1A'Cs
1269 HClO3 Chloric Acid 1AC1
1270 CHF3 Methane, trifluoro- 1A1C3v
1271 SiHF3 trifluorosilane   
1272 CDCl3 trichloromethane-d 1A1C3v
1273 CHBrF2 Methane, bromodifluoro- 1A'Cs
1274 CHFClBr fluorochlorobromomethane 1AC1
1275 CHBrCl2 Methane, bromodichloro- 1A'Cs
1276 CHBr2F dibromofluoromethane   
1277 CHClBr2 Methane, dibromochloro- 1A'Cs
1278 NF3H+ protonated nitrogen trifluoride 1A1C3v
1279 AsF3H+ Arsenic trifluoride, protonated   
1280 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1281 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1282 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1283 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1284 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1285 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1286 C2H4F2 1,2-difluoroethane 1AgC2H anti
1287 C2H4F2 1,2-difluoroethane 1AC2 gauche
1288 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1289 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1290 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1291 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1292 CH2BrCH2Cl 1-bromo-2-chloroethane   
1293 CH2BrCH2Cl 1-bromo-2-chloroethane   
1294 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1295 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1296 CH2CHCH2F Allyl Fluoride   
1297 CH2CHCH2F Allyl Fluoride   
1298 CH3CHCHF trans-1-Fluoro-1-propene   
1299 CH2FCH2OH 2-fluoroethanol   
1300 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1301 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1302 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1303 CH2FCH2CH3 1-Fluoropropane   
1304 CH3CHFCH3 2-Fluoropropane 1A'Cs
1305 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1306 B5H9 pentaborane9   
1307 C5H4 pentatetraene   
1308 C5H5 cyclopentadienyl radical 2B1C2v
1309 C5H5- cylopentadienyl anion 1A1'D5h
1310 C5H6 Propellane 1A1D3h
1311 C5H7 cyclopentenyl radical 2A2C2v
1312 C5H8 1-pentyne 1A'Cs
1313 C5H8 Bicyclo[1.1.1]pentane   
1314 C5H8 Ethenylcyclopropane 1A'Cs
1315 CH2N4 1H-Tetrazole 1A'Cs
1316 C3H3N2 imidazolyl radical 2B1C2v
1317 C3H3N2- imidizolyl anion 1A1C2v
1318 C4H4N pyrrolide radical 2A2C2v
1319 C4H4N- pyrrolide anion 1A1C2v
1320 C3H4N2 1H-Imidazole 1A'Cs
1321 C3H4N2 2H-Imidazole 1A1C2v
1322 C3H4N2 4H-Imidazole 1A'Cs
1323 C4H5N Pyrrole 1A1C2v
1324 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1325 C4H6N+ pyrrole, beta-protonated 1A'Cs
1326 C4H6N+ pyrrole, protonated 1A1C2v
1327 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1328 CH3CH2CH2CN Butanenitrile 1A'Cs
1329 NH(C2H5)2 diethylamine 1A'Cs
1330 NC4H12+ tetramethyl ammonium cation 1A1Td
1331 C3O2 Carbon suboxide 1ΣGD∞h
1332 C3O2+ Carbon suboxide cation 2ΠUD∞h
1333 B2O3 diboron trioxide   
1334 B2O3 diboron trioxide   
1335 MgCO3 Magnesium Carbonate 1A1C2v
1336 BeCO3 Beryllium Carbonate 1A1C2v
1337 ONONO Nitrosyl nitrite 1A1C2v
1338 HOONO2 peroxy nitric acid 1AC1
1339 HSO4- bisulfate anion 1A'Cs
1340 C3H2O2 Propiolic acid 1A'Cs
1341 CHOCOOH oxo acetic acid 1A'Cs
1342 CHOOCHO diformyl ether   
1343 H2SeO4 Selenic acid 1AC2
1344 C3H3NO Isoxazole 1A'Cs
1345 C3H3NO Oxazole 1A'Cs
1346 C3H3NS Thiazole   
1347 H3PO4 Phosphoric Acid 1AC3
1348 CH3COCCH 3-butyn-2-one 1A'Cs
1349 C4H4Se selenophene   
1350 C3H4O2 Methyl glyoxal 1A'Cs
1351 HOCHCCHOH allenediol 1AC2
1352 C2H4O3 1,2,3-trioxolane 1A'Cs
1353 HOCH2COOH Hydroxyacetic acid 1ACs
1354 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1355 CH3OCH2CN Methoxyacetonitrile 1AC1
1356 CH3SO2NH2 methanesulfonamide 1A'Cs
1357 CH2CHOCHCH2 Vinyl ether 1AC1
1358 CH2CHSCHCH2 Divinyl sulfide   
1359 CH3CH2COOH Propanoic Acid 1A'Cs
1360 HCOOC2H5 Ethyl formate 1A'Cs
1361 C2H6O2S Dimethyl sulfone 1A1C2v
1362 C4H8S Thiophene, tetrahydro- 1AC1
1363 C4H10O 1-Butanol 1A'Cs
1364 C4H10O Methyl propyl ether 1AC1
1365 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1366 C4H9SH 1-Butanethiol   
1367 BrONO2 Bromine nitrate 1A'Cs
1368 SO2F2 Sulfuryl fluoride 1A1C2v
1369 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1370 CF2Cl2 difluorodichloromethane 1A1C2v
1371 TiF4 Titanium tetrafluoride 1A1Td
1372 CF3Br Bromotrifluoromethane 1A1C3v
1373 GeF4 Germanium tetrafluoride 1A1Td
1374 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1375 CBrCl2F bromodichlorofluoromethane   
1376 CBrCl3 Methane, bromotrichloro- 1A1C3v
1377 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1378 GeCl4 Germanium Tetrachloride 1A1Td
1379 CBr2ClF dibromochlorofluoromethane   
1380 CBr2Cl2 dibromodichloromethane 1A1C2v
1381 CFBr3 fluorotribromomethane 1A1C3v
1382 CBr3Cl tribromochloromethane 1A1C3v
1383 SiBr4 Silicon tetrabromide 1A1Td
1384 ClOF3 Chlorine trifluoride oxide 1A'Cs
1385 SF4 Sulfur tetrafluoride 1A1C2v
1386 SeF4 Selenium tetrafluoride   
1387 SCl4 Sulfur tetrachloride   
1388 CF3OH trifluoromethanol 1A'Cs
1389 CH2ClCCCl 1,3-dichloropropyne   
1390 CHCl2CCH 3,3-dichloropropyne   
1391 CHCl2CHO dichloroacetaldehyde   
1392 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1393 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1394 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1395 SiCl3CH3 methyltrichlorosilane 1A1C3v
1396 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1397 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1398 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1399 CH2FCH2CH2F 1,3-difluoropropane   
1400 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1401 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1402 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1403 C2H2N2O Furazan   
1404 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1405 NH3BF3 Amminetrifluoroboron 1A1C3v
1406 C6H2 hexatriyne 1ΣgD∞h
1407 C6H5- phenyl anion 1A1C2v
1408 C6H6 Prismane   
1409 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1410 C6H6 Benzvalene 1A1C2v
1411 C6H6 Dewar Benzene   
1412 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1413 C6H6 Trimethylenecycopropane 1A'D3h
1414 C6H7+ benzene, protonated 1A1C2v
1415 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1416 C6H10 1,5-Hexadiene 1AgC2
1417 C6H10 3-Hexyne 1A1C2v
1418 C6H12 (Z)-hex-2-ene 1AC1
1419 C6H12 (Z)-hex-3-ene 1AC2
1420 C6H12 2,3-dimethylbut-1-ene 1A'C2
1421 C6H12 hex-1-ene 1A'Cs
1422 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1423 C4H2N2 Fumaronitrile 1AgC2h
1424 C5H6N+ Pyridinium 1A1C2v
1425 Na2CO3 Sodium Carbonate 1A1C2v
1426 C2O4-- oxalate anion 1A1D2d
1427 MgSO4 Magnesium Sulfate 1A1C2v
1428 N2O4 Dinitrogen tetroxide 1AgD2d
1429 C3H2O3 vinylene carbonate   
1430 C2H4N2S2 Ethanedithioamide 1AGC2h
1431 C2H4CO3 Ethylene carbonate 1A1C2v
1432 C2H4CO3 Ethylene carbonate 1AC2
1433 C5H6O 2H-Pyran   
1434 C5H6O 2-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 C3H7ONO Propyl nitrite 1AC1
1441 C5H8O Cyclopentanone 1AC2
1442 C5H8O Methyl cyclopropyl ketone 1A'Cs
1443 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1444 C4H8O2 Ethyl acetate 1A'Cs
1445 C5H10O 2-methylbutyraldehyde 1AC1
1446 C5H10O 3-Pentanone 1A1C2v
1447 C4F2 difluorobutadiyne   
1448 B2Cl4 Diboron tetrachloride 1A1D2
1449 C2ClF3 Ethene, chlorotrifluoro-   
1450 CF2CCl2 difluorodichloroethylene 1A1C2v
1451 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1452 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1453 C2Br4 tetrabromoethene   
1454 CF3OF Trifluoromethylhypofluorite 1A'Cs
1455 SiF5- silicon pentafluoride anion   
1456 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1457 AsF5 Arsenic pentafluoride 1A1'D3h
1458 SF5 Sulfur pentafluoride 2A1C4v
1459 SF5+ pentafluoro sulfur cation 1A1'D3h
1460 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1461 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1462 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1463 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1464 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1465 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1466 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1467 C4H3ClO Furan, 2-chloro 1A'Cs
1468 C4H3ClO Furan,3-chloro 1A'Cs
1469 C4H8O2 Butanoic acid 1AC1
1470 C7H7 cycloheptatrienyl radical 2A2C2v
1471 C7H7+ cycloheptatrienyl cation 1A1'D7h
1472 C7H14 cycloheptane 1AC2
1473 CH(CN)3 tricyanomethane   
1474 HN=C=C(CN)2 Dicyanoketenimine   
1475 C6H6O 2,5-Cyclohexadienone 1A1C2v
1476 HO2CCHNH2CH2OH Serine 1AC1
1477 C5H8O2 Acetylacetone 1AC2
1478 C7H10 Norbornene   
1479 C6H12O Oxepane   
1480 F2CCCF2 tetrafluoroallene   
1481 CF3COO- trifluoro acetate anion 1A'Cs
1482 PF6 Hexafluorophosphate neutral 2B2C2v
1483 PF6- Hexafluorophosphate ion 1A1GOh
1484 SF6 Sulfur Hexafluoride 1A1GOh
1485 SeF6 Selenium hexafluoride 1A1GOh
1486 SF5Cl sulfur chloropentafluoride 1A1C4v
1487 CF3CHF2 pentafluoroethane 1A'Cs
1488 S4N4 Tetrasulfur tetranitride   
1489 C6H5CHO benzaldehyde 1A'Cs
1490 C5H9NO2 Proline 1AC1
1491 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1492 C4F4 tetrafluorcyclobutadiene 1AGC2h
1493 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1494 C2Cl6 hexachloroethane 1A1gD3d
1495 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1496 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1497 C6H4Cl2 1,4-dichlorobenzene   
1498 C6H5NO nitrosobenzene 1A'Cs
1499 C3F6 hexafluoropropene   
1500 C8H18O 1-Octanol   
1501 C10H8 Azulene 1A1C2v
1502 C10H8 naphthalene 1AgD2h
1503 C10H10 bullvalene   
1504 C4F6 perfluorobutadiene 1AgC2h
1505 C4F6 perfluorobutadiene 1AC2
1506 B12H12-- Dodecahydrododecaborate(2-)   
1507 C12H8 biphenylene 1AgD2h
1508 C6H5COC6H5 benzophenone 1AC2
1509 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 H3+ hydrogen trimer cation h3+  
7 He- Helium atom anion he-  
8 HeH Helium hydride heh  
9 Na+ Sodium atom cation na+  
10 K Potassium atom k  
11 K- Potassium atom anion k-  
12 K+ Potassium atom cation k+  
13 Cu Copper atom cu  
14 Cu- Copper atom anion cu-  
15 Cu+ Copper atom cation cu+  
16 KH Potassium hydride kh  
17 KH+ Potassium hydrogen cation kh+  
18 CuH Copper monohydride cuh  
19 Be- Beryllium atom anion be-  
20 Ca Calcium atom ca  
21 Ca- Calcium atom anion ca-  
22 Ca+ Calcium atom cation ca+  
23 Zn Zinc atom zn  
24 Zn- Zinc atom anion zn-  
25 Zn+ Zinc atom cation zn+  
26 CaH Calcium monohydride cah  
27 CaH+ Calcium monohydride cation cah+  
28 ZnH Zinc monohydride znh  
29 CaH2 Calcium Hydride cah2  
30 ZnH2 Zinc hydride znh2  
31 B- Boron atom anion b-  
32 AlH aluminum monohydride alh  
33 BH2 boron dihydride bh2  
34 AlH2 aluminum dihydride alh2  
35 AlH4- Aluminum tetrahydride anion alh4-  
36 C- Carbon atom anion c-  
37 Ti Titanium atom ti  
38 Ti- Titanium atom anion ti-  
39 Ti+ Titanium atom cation ti+  
40 Sn Tin atom sn  
41 Sn+ Tin cation sn+  
42 SnH4 Stannane snh4  
43 Sb Antimony atom sb  
44 NH Imidogen nh  
45 SbH Antimony monohydride sbh  
46 ND2 Amidogen-d2 nd2  
47 PH2 Phosphino radical ph2  
48 ND3 Ammonia-d3 nd3  
49 SbH3 Stibine sbh3  
50 Cr Chromium atom cr  
51 Te Tellurium atom te  
52 Te+ Tellurium atom cation te+  
53 DO Hydroxyl-d od  
54 DS Mercapto-d ds  
55 TeH Telluryl radical teh  
56 D2O Deuterium oxide d2o  
57 D2S Hydrogen sulfide-d2 d2s  
58 H2Te Hydrogen Telluride h2te  
59 Mn Manganese atom mn  
60 I Iodine atom iodine  
61 I- Iodine atom anion iodine-  
62 I+ Iodine atom cation iodine+  
63 DCl Hydrochloric acid-d dcl  
64 HI Hydrogen iodide hi  
65 HI+ Hydrogen iodide cation hi+  
66 H2F+ dihydrogen fluoride cation h2f+  
67 H2I+ Iodonium h2i+  
68 Fe Iron atom fe  
69 Xe Xenon atom xe  
70 XeH+ Xenon, protonated xeh+  
71 Co Cobalt atom cobalt  
72 Ni Nickel atom ni  
73 LiK Lithium Potassium lik  
74 NaK Sodium Potassium nak  
75 NaK+ Sodium Potassium diatomic cation nak+  
76 K2 Potassium diatomic k2  
77 Cu2 Copper diatomic cu2  
78 Ca2 Calcium diatomic ca2  
79 Al2 Aluminum diatomic al2  
80 CaC Calcium monocarbide cac  
81 ZnCH2 Zinc methylene znch2  
82 CCH2 vinylidene vinylidene  
83 CuCH3 monomethyl copper cuch3  
84 ZnCH3 Zinc monomethyl znch3  
85 CH2SiH2 silaethylene ch2sih2  
86 C2H5+ Ethyl cation c2h5+  
87 CH3SiH3 methyl silane ch3sih3  
88 AlN Aluminum nitride aln  
89 CP Carbon monophosphide cp  
90 SiN Silicon nitride sin  
91 TiN Titanium mononitride tin  
92 SbN Antimony nitride sbn  
93 HNB hydrogen nitrogen boron hnb  
94 HNC hydrogen isocyanide hnc  
95 HCP Phosphaethyne hcp  
96 NNH Dinitrogen monohydride nnh  
97 HPO Hydrogen phosphorus oxide hpo  
98 P2H4 Diphosphine p2h4  
99 CH3PH2 Methyl phosphine ch3ph2  
100 KO Potassium monoxide ko  
101 KO+ Potassium monoxide cation ko+  
102 CuO Copper Monoxide cuo  
103 BeS beryllium sulfide bes  
104 MgO magnesium oxide mgo  
105 CaO Calcium monoxide cao  
106 MgS magnesium sulfide mgs  
107 CaS Calcium sulfide cas  
108 ZnO zinc monoxide zno  
109 AlO Aluminum monoxide alo  
110 BS boron sulfide bs  
111 AlS Aluminum sulfide als  
112 CS carbon monosulfide cs  
113 GeO+ Germanium monoxide cation geo+  
114 SeS Selenium monosulfide ses  
115 TeO Tellurium monoxide teo  
116 Te2 Tellurium diatomic te2  
117 NaOH sodium hydroxide naoh  
118 KOH Potassium hydroxide koh  
119 MgOH magnesium hydroxide mgoh  
120 CaOH Calcium monohydroxide caoh  
121 HCS Thioformyl radical hcs  
122 CH3O Methoxy radical ch3o  
123 CH3S thiomethoxy ch3s  
124 CH3SeH Methane selenol ch3seh  
125 H2ONH3 Water Ammonia Dimer h2onh3  
126 KF Potassium Fluoride kf  
127 KCl Potassium Chloride kcl  
128 CuF Copper monofluoride cuf  
129 CuCl Copper monochloride cucl  
130 NaBr Sodium Bromide nabr  
131 KBr Potassium Bromide kbr  
132 LiI Lithium Iodide lii  
133 NaI Sodium Iodide nai  
134 KI Potassium Iodide ki  
135 BeF Beryllium monofluoride bef  
136 BeCl beryllium monochloride becl  
137 MgF Magnesium monofluoride mgf  
138 CaF Calcium monofluoride caf  
139 MgCl magnesium monochloride mgcl  
140 CaCl calcium monochloride cacl  
141 ZnF- Zinc monofluoride anion znf-  
142 ZnF+ Zinc monofluoride cation znf+  
143 ZnCl Zinc monochloride zncl  
144 CaBr Calcium monobromide cabr  
145 BCl boron monochloride bcl  
146 AlI Aluminum monoiodide ali  
147 CF- carbon monofluoride anion cf-  
148 CCl carbon monochloride ccl  
149 NF nitrogen fluoride nf  
150 PF phosphorus monofluoride pf  
151 PCl phosphorus chloride pcl  
152 SbF Antimony monofluoride sbf  
153 SbCl Antimony monochloride sbcl  
154 IO Iodine monoxide io  
155 IF Iodine monofluoride if  
156 ICl Iodine monochloride icl  
157 IBr Iodine monobromide ibr  
158 I2 Iodine diatomic i2  
159 I2+ Iodine diatomic cation i2+  
160 DOCl Hypochlorous acid-d docl  
161 HOI Hypoiodous acid hoi  
162 FHF Hydrogen difluoride fhf  
163 H2F2 Hydrogen fluoride dimer h2f2  
164 CH3I methyl iodide ch3i  
165 SiH3I Silyl Iodide sih3i  
166 C3H3 Propargyl radical propargyl  
167 Zn(CH3)2 dimethyl zinc dmz  
168 SiH2(CH3)2 dimethylsilane dms  
169 KCN Potassium cyanide kcn  
170 CuCN Copper cyanide cucn  
171 N3- azide anion n3-  
172 HCNN diazomethyl radical hcnn  
173 CH2N2 diazirine ch2n2  
174 CH2NN diazomethane ch2nn  
175 CH3NC methyl isocyanide ch3nc  
176 NHCHNH2 aminomethanimine cn2h4  
177 C2H5N Aziridine c2h5n  
178 CH2CHNH2 aminoethene aminoethene  
179 CH2NCH3 N-methylmethanimine nmm  
180 NH2BHNH2 diaminoborane nh2bhnh2  
181 CH3NHCH3 Dimethylamine ch3nhch3  
182 NH2CH2NH3+ diaminoethane, protonated pdam  
183 CNO- fulminate cno-  
184 NCO- cyanate nco-  
185 SCN thiocyanato radical scn  
186 SCN- thiocyanide anion scn-  
187 BO2 Boron dioxide bo2  
188 SiO2 silicon dioxide sio2  
189 SCTe Carbon sulfide Telluride scte  
190 PO2 Phosphorus dioxide po2  
191 PO2- Phosphorus dioxide anion po2-  
192 TeO2 Tellurium Dioxide teo2  
193 CS2H+ Carbon disulfide, protonated cs2h+  
194 HNCO Isocyanic acid hnco  
195 HOCN cyanic acid hocn  
196 HCO2- formate anion hco2-  
197 HNNO nitrosoazane hnno  
198 HNO2 Nitrous acid hno2  
199 HCCOH ethynol hccoh  
200 CH2O2 Dioxirane diox  
201 CH3CO Acetyl radical ch3co  
202 CH3CO- Acetyl anion ch3co-  
203 CH3OO methylperoxy radical ch3oo  
204 CH2CHOH ethenol ch2choh  
205 NH3CHO+ Formamide, N-Protonated nh3cho+  
206 CH3OOH Methyl peroxide ch3ooh  
207 H2OH2CO water formaldehyde dimer h2oh2co  
208 CH3CH2OH Ethanol etoh  
209 CH3OCH3 Dimethyl ether meome  
210 CH3OHH2O methanol water dimer ch3ohh2o  
211 H2OCH3OH water methanol dimer h2och3oh  
212 ZnF2 Zinc difluoride znf2  
213 FCN Cyanogen fluoride fcn  
214 ClCN chlorocyanogen clcn  
215 ICN Cyanogen iodide icn  
216 MgCl2 Magnesium dichloride mgcl2  
217 CaCl2 Calcium Chloride cacl2  
218 ZnCl2 Zinc dichloride zncl2  
219 CaBr2 Calcium dibromide cabr2  
220 CaF2 Calcium difluoride caf2  
221 INO Nitrosyl iodide ino  
222 CCl2 dichloromethylene ccl2  
223 SiCl2 Dichlorosilylene sicl2  
224 FOO Dioxygen monofluoride radical foo  
225 ClOO chloroperoxy radical cloo  
226 ClS2 Sulfur chloride cls2  
227 NF2 Difluoroamino radical nf2  
228 F2O Difluorine monoxide f2o  
229 Cl2O Dichlorine monoxide cl2o  
230 I3- triiodide i3-  
231 HFCO formyl fluoride hfco  
232 BHF2 Difluoroborane bhf2  
233 BHCl2 Borane, dichloro- bhcl2  
234 CH2FCl fluorochloromethane ch2fcl  
235 CH2FI fluoroiodomethane ch2fi  
236 CH2ClI chloroiodomethane ch2cli  
237 CH2BrI bromoiodomethane ch2bri  
238 CH2I2 Diiodomethane ch2i2  
239 CH2CHF+ fluoroethene cation ch2chf+  
240 C2H3Cl Ethene, chloro- ch2chcl  
241 C2H3Br vinyl bromide c2h3br  
242 C2H3I Vinyl iodide c2h3i  
243 CH3OCl methyl hypochlorite ch3ocl  
244 C2H5F fluoroethane c2h5f  
245 CH3CH2Cl Ethyl chloride c2h5cl  
246 CH3SiFH2 fluoromethylsilane ch3sifh2  
247 C2H5I Ethyl iodide c2h5i  
248 XeF2 Xenon difluoride xef2  
249 C2H3CCH 1-Buten-3-yne c2h3cch  
250 H2CCCCH2 Butatriene h2cccch2  
251 C4H6 Cyclobutene c822355  
252 C4H6 Methylenecyclopropane c6142730  
253 CH2CCHCH3 1,2-Butadiene butad12  
254 CH3CCCH3 2-Butyne c503173  
255 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
256 CH3CHCHCH3 2-Butene, (E)- bute2e  
257 CH3CHCHCH3 2-Butene, (Z)- bute2z  
258 B(CH3)3 trimethylborane bme3  
259 Al(CH3)3 trimethyl aluminum tma  
260 C(CH3)3 Tert-butyl radical tbutyl  
261 CH2CH(CH3)2 Isobutyl radical isobutyl  
262 CH3CHCH2CH3 2-Butyl radical butyl2  
263 CH3CH(CH3)CH3 Isobutane isobutane  
264 SiH(CH3)3 trimethylsilane trimsi  
265 P4 Phosphorus tetramer p4  
266 HCCCN Cyanoacetylene hcccn  
267 C3H3N acrylonitrile ch2chcn  
268 C3H7N Cyclopropylamine cpram  
269 C3H7N Azetidine azet  
270 C2H8N2 Ethylenediamine ethdiam  
271 CH3NHNHCH3 dimethyl hydrazine dmh  
272 CH3CH(NH2)CH3 2-Propanamine pram2  
273 N(CH3)3 Trimethylamine trimeam  
274 As(CH3)3 trimethyl arsine tmas  
275 Li2O2 dilithium dioxide li2o2  
276 K2O2 dipotassium dioxide k2o2  
277 B2O2 Diboron dioxide b2o2  
278 CO3-- carbonate co3--  
279 NO3 Nitrogen trioxide no3  
280 TeO3 Tellurium trioxide teo3  
281 HNO3 Nitric acid hno3  
282 C2H2CO cyclopropenone c2h2co  
283 HCCCHO 2-propynal hcccho  
284 C2H2O2+ Ethanedial cation c2h2o2+  
285 H2CS3 thiocarbonic acid h2cs3  
286 C2H3NO Nitrosoethylene c2h3no  
287 CH3COO- acetate anion ch3coo-  
288 CH3ONO Methyl nitrite ch3ono  
289 H3BO3 Boric acid h3bo3  
290 C3H4O 2-Propyn-1-ol c107197  
291 C3H4O allenol c9000071  
292 C3H4O Cyclopropanone cpone  
293 C3H4O Methylketene c6004440  
294 NH2CONH2+ Urea cation urea+  
295 NH2CSNH2 Thiourea thiourea  
296 C2H4O2 1,3-dioxetane c2h4o2  
297 CH3COOH Acetic acid ch3cooh  
298 CH3OCHO methyl formate ch3ocho  
299 CHOCH2OH hydroxy acetaldehyde haa  
300 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
301 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
302 HCOOHH2O Formic acid water dimer hcoohh2o  
303 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
304 CH3CONH2 Acetamide acetamide  
305 C2H5OO ethylperoxy radical c2h5oo  
306 C3H6O Propylene oxide prox  
307 CH3COCH3 Acetone acetone  
308 C3H6S Thietane thietane  
309 C3H6S Thiirane, methyl- methiirane  
310 C2H6O2 1,2-Ethanediol ethdiol  
311 CH3OOCH3 dimethylperoxide dmp  
312 CH3SOCH3 Dimethyl sulfoxide dmso  
313 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
314 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
315 CH3COHCH3+ acetone, protonated acetoneh+  
316 CH3CHOHCH3 Isopropyl alcohol isoproh  
317 C3H7SH 1-Propanethiol prsh  
318 CH3CHSHCH3 2-Propanethiol isoprsh  
319 CH3SCH2CH3 Ethane, (methylthio)- etsme  
320 H2OCH3OCH3 water dimethylether dimer h2och3och3  
321 Na2F2 Sodium Fluoride Dimer na2f2  
322 Na2Cl2 Disodium dichloride na2cl2  
323 C2F2 difluoroacetylene c2f2  
324 C2Cl2 dichloroacetylene c2cl2  
325 ClNO2 Nitryl chloride clno2  
326 N2F2 (Z)-Difluorodiazene n2f2_z  
327 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
328 CCl2O Phosgene cl2co  
329 AlF2Cl Aluminum chloride difluoride alclf2  
330 AlFCl2 Aluminum dichloride fluoride alcl2f  
331 AlCl3 Aluminum trichloride alcl3  
332 AlBr3 Aluminum Bromide albr3  
333 ClO3 Chlorine trioxide clo3  
334 ClO3- chlorate anion clo3-  
335 BrO3- Bromate anion bro3-  
336 CF3 Trifluoromethyl radical cf3  
337 CCl3 Trichloromethyl radical ccl3  
338 SiCl3 trichlorosilyl radical sicl3  
339 FSSF Difluorodisulfane fssf  
340 S2F2 Thio-thionyl fluoride s2f2  
341 SOCl2 thionyl chloride socl2  
342 SeOCl2 selenium oxychloride seocl2  
343 PF3 Phosphorus trifluoride pf3  
344 PCl3 Phosphorus trichloride pcl3  
345 SbF3 Antimony Trifluoride sbf3  
346 SbCl3 Antimony Trichloride sbcl3  
347 AsBr3 Arsenic tribromide asbr3  
348 NI3 Nitrogen triiodide ni3  
349 PI3 Phosphorus triiodide pi3  
350 ClSSCl Disulfur dichloride s2cl2  
351 BrF3 Bromine trifluoride brf3  
352 IF3 iodone trifluoride if3  
353 CHF2Cl difluorochloromethane chf2cl  
354 CHFCl2 fluorodichloromethane chfcl2  
355 CHCl3 Chloroform chcl3  
356 SiHCl3 Trichlorosilane sihcl3  
357 CHF2I difluoroiodomethane chf2i  
358 CHFClI fluorochloroiodomethane chfcli  
359 CHCl2I dichloroiodomethane chcl2i  
360 CHBr3 bromoform chbr3  
361 CHI3 Iodoform chi3  
362 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
363 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
364 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
365 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
366 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
367 C2H2Br2 1,1-dibromoethene c2h2br2  
368 CH2FCHO Fluoroacetaldehyde ch2fcho  
369 CH3COF Acetyl fluoride ch3cof  
370 CH2ClCHO chloroacetaldehyde ch2clcho  
371 CH3COCl Acetyl Chloride ch3cocl  
372 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
373 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
374 CH2CFCH3 2-fluoropropene 2fpro  
375 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
376 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
377 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
378 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
379 CH3CH2CH2Br n-propyl bromide prbr  
380 CH3CHBrCH3 i-propyl bromide iprbr  
381 C3H9O+ trimethyl oxonium cation c3h9o+  
382 C5H6 1,3-Cyclopentadiene c542927  
383 C5H6 1-Buten-3-yne, 2-methyl- c78808  
384 C5H6 3-Penten-1-yne, (E)- c2004695  
385 C5H6 3-Penten-1-yne, (Z)- c1574409  
386 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
387 C5H6 Cyclopropylacetylene c6746947  
388 C5H7 1,3-pentadienyl radical pdyl  
389 C5H8 1,2-Butadiene, 3-methyl- c598254  
390 C5H8 1,2-Pentadiene c591957  
391 C5H8 1,3-Butadiene, 2-methyl- c78795  
392 C5H8 1,3-Pentadiene, (E)- c2004708  
393 C5H8 1,3-Pentadiene, (Z)- c1574410  
394 C5H8 1,4-Pentadiene c591935  
395 C5H8 2,3-Pentadiene c591968  
396 C5H8 Cyclobutane, methylene- c1120565  
397 C5H8 Cyclopentene c142290  
398 CH3CCCH2CH3 2-Pentyne 2pentyne  
399 C5H10 1-Butene, 2-methyl- c563462  
400 C5H10 2-Butene, 2-methyl- c513359  
401 C5H10 2-Pentene, (E)- c646048  
402 C5H10 2-Pentene, (Z)- c627203  
403 C5H10 Cyclopentane c287923  
404 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
405 CH2CHCH2CH2CH3 1-pentene pentene  
406 C5H11 2-Methylbut-2-yl radical c4348350  
407 C5H12 Butane, 2-methyl- buta2  
408 C5H12 Pentane pentane  
409 C5H12 Propane, 2,2-dimethyl- neopentane  
410 Si(CH3)4 tetramethylsilane tms  
411 N2O3 Dinitrogen trioxide n2o3  
412 C3H2N2 Malononitrile c3h2n2  
413 C2H3N3 1H-1,2,4-Triazole c288880  
414 C3H4N2 1H-Pyrazole 1hpyraz  
415 C4H5N (E)-2-Butenenitrile c627269  
416 C4H5N (Z)-2-Butenenitrile c1190767  
417 C4H5N 2H-pyrrole pyrrole2  
418 C4H5N 3H-pyrrole pyrrole3  
419 C4H5N Cyclopropanecarbonitrile c5500210  
420 CH2CHCH2CN Allylcyanide ch2chch2cn  
421 C3H6N2 3-Aminopropionitrile c151188  
422 C5H8 Bicyclo[2.1.0]pentane c185944  
423 C5H8 Spiropentane c157404  
424 C4H9N Cyclobutylamine cbam  
425 C4H9N Pyrrolidine pyrrolidine  
426 C3H10N2 1,2-Diaminopropane diampr12  
427 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
428 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
429 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
430 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
431 CaCO3 Calcium Carbonate caco3  
432 PO4--- phosphate po4---  
433 SO4-- sulfate so4--  
434 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
435 H2SO4 Sulfuric acid h2so4  
436 CH3C(O)OO acetyl peroxy radical ch3coo2  
437 CH3NO3 Methyl nitrate ch3no3  
438 C4H4O Furan furan  
439 C4H4O+ Furan cation furan+  
440 C4H4S Thiophene furans  
441 C3H4O2 β–Propiolactone beta  
442 C3H4O2 2-Propenoic acid propenoic2  
443 C3H4O2 propanedial propanedial  
444 C3H4O2 propenalol propenalol  
445 C2H4O3 trioxolane124 triox  
446 CH2CHCONH2 Acrylamide c79061  
447 CH5N3S Hydrazinecarbothioamide c79196  
448 H2NCH2COOH Glycine glycine  
449 C4H6O cis-2-butenal butenal2c  
450 C4H6O Cyclobutanone cbutone  
451 C4H6O Furan, 2,3-dihydro- furan23h  
452 C4H6O Furan, 2,5-dihydro- furan25h  
453 CHOCHCHCH3 2-Butenal butenal2  
454 C4H6S Thiophene, 2,3-dihydro- thiop23h  
455 C4H6S Thiophene, 2,5-dihydro- thiop25h  
456 C2H6N2O Urea, methyl- c598505  
457 C3H6O2 1,3-Dioxolane dioxolane  
458 CH3COOCH3 methyl acetate aame  
459 CH3SSSCH3 dimethyl trisulfide c2h6s3  
460 C3H7NO dimethylformamide dmf  
461 C3H7NO Propanamide propanam  
462 C2H3OC2H5 Ethene, ethoxy- c109922  
463 C4H8O Cyclobutanol c2919235  
464 C4H8O Furan, tetrahydro- thf  
465 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
466 CH3COCH2CH3 2-Butanone buta2one  
467 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
468 CHOCH2CH2CH3 Butanal butanal  
469 C3H8O2 1,3-Propanediol c504632  
470 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
471 C3H8O2 Methane, dimethoxy- c109875  
472 C3H8O2 Propylene glycol c57556  
473 C3H8S2 1,3-Propanedithiol c109808  
474 C4H10O 1-Propanol, 2-methyl- c78831  
475 C4H10O 2-Butanol, (.+/-.)- butanol2  
476 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
477 C4H10O Ethoxy ethane etoet  
478 C4H10O Propane, 2-methoxy- c598538  
479 C4H10O+ 1-Butanol cation butanol1+  
480 C2H5SC2H5 Diethyl sulfide etset  
481 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
482 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
483 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
484 FNO3 Fluorine nitrate fno3  
485 ClONO2 Chlorine nitrate clono2  
486 TiCl4 Titanium tetrachloride ticl4  
487 ClO4- perchlorate anion clo4-  
488 BF4- tetrafluoroboron anion bf4-  
489 ClFO3 Perchloryl fluoride clfo3  
490 SO2Cl2 Sulfuryl chloride so2cl2  
491 F3NO Nitrogen trifluoride oxide f3no  
492 F3PO Phosphoryl fluoride pf3o  
493 Cl3PO Phosphoryl chloride pcl3o  
494 CF4 Carbon tetrafluoride cf4  
495 SiF4 Silicon tetrafluoride sif4  
496 CFCl3 Trichloromonofluoromethane cfcl3  
497 CCl4 Carbon tetrachloride ccl4  
498 CCl4+ Carbon tetrachloride cation ccl4+  
499 SiCl4 Silane, tetrachloro- sicl4  
500 CF3I trifluoroiodomethane cf3i  
501 CCl3I trichloroiodomethane ccl3i  
502 CFClBrI fluorochlorobromoiodomethane cfclbri  
503 CF2I2 difluorodiiodomethane cf2i2  
504 CBr4 Carbon tetrabromide cbr4  
505 CCl2I2 dichlorodiiodomethane ccl2i2  
506 CBr3I tribromoiododmethane cbr3i  
507 GeBr4 Germanium tetrabromide gebr4  
508 CI4 tetraiodomethane ci4  
509 SiI4 silicon tetraiodide sii4  
510 C2HF3 Trifluoroethylene c2hf3  
511 C2HF3+ Trifluoroethylene cation c2hf3+  
512 CHClCCl2 Trichloroethylene chclccl2  
513 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
514 HClO4 perchloric acid hclo4  
515 HSO3F Fluorosulfonic acid hso3f  
516 CHClCCHCl 1,3-dichloroallene chclcchcl  
517 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
518 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
519 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
520 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
521 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
522 NH3BCl3 Amminetrichloroboron nh3bcl3  
523 C3H5ClO Oxirane, (chloromethyl)- c106898  
524 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
525 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
526 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
527 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
528 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
529 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
530 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
531 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
532 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
533 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
534 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
535 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
536 C4H9F 1-fluorobutane butaf1  
537 CH3CHFCH2CH3 2-fluorobutane butaf2  
538 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
539 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
540 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
541 XeF4 Xenon tetrafluoride xef4  
542 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
543 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
544 C6H4 Benzyne benzyne  
545 C6H5 phenyl phenyl  
546 C6H6 2,4-Hexadiyne hexadiyne  
547 C6H6 3,4-Dimethylenecyclobutene cb34m  
548 C6H6 Benzene benzene  
549 C6H6+ Benzene cation c6h6+  
550 C6H8 (E)-hexa-1,3,5-triene c821078  
551 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
552 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
553 C6H8 1,3-Cyclohexadiene cyhexadiene13  
554 C6H8 1,4-Cyclohexadiene cyhexadiene14  
555 C6H8 3-Methylenecyclopentene c930267  
556 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
557 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
558 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
559 C6H10 1,3-Hexadiene, (E)- hexdi13e  
560 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
561 C6H10 1,4-Hexadiene, (E)- hexdi14t  
562 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
563 C6H10 1-Butyne, 3,3-dimethyl- c917920  
564 C6H10 1-Hexyne hexyne1  
565 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
566 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
567 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
568 C6H10 2-Hexyne c764352  
569 C6H10 cyclohexene cyclohexene  
570 C6H10 Cyclopentene, 1-methyl- c693890  
571 C6H10 Cyclopentene, 3-methyl- c1120623  
572 C6H10 Cyclopentene, 4-methyl- c1759815  
573 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
574 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
575 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
576 C6H12 (E)-2-Hexene e2hexene  
577 C6H12 (E)-3-methylpent-2-ene c616126  
578 C6H12 (E)-hex-3-ene e3hexene  
579 C6H12 (Z)-3-methylpent-2-ene c922623  
580 C6H12 2,3-dimethyl-but-2-ene tmeet  
581 C6H12 3-methylenepentane c760214  
582 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
583 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
584 C6H12 Cyclohexane cyclohexane  
585 C6H12 Cyclopentane, methyl- c96377  
586 C6H12 Ethylcyclobutane c4806615  
587 C6H14 Butane, 2,2-dimethyl- buta22  
588 C6H14 Butane, 2,3-dimethyl- buta23  
589 C6H14 Hexane hexane  
590 C6H14 Pentane, 2-methyl- penta2  
591 C6H14 Pentane, 3-methyl- penta3  
592 C4N2 2-Butynedinitrile c4n2  
593 C2H2N4 sym-tetrazine ttz  
594 C3H3N3 1,3,5-Triazine triazine135  
595 CH3N5 5-Aminotetrazole c4418615  
596 C4H4N2 1,3-Diazine diazine13  
597 C4H4N2 Pyrazine pyrazine  
598 C4H4N2 Pyridazine pyridazine  
599 C4H4N2 Succinonitrile c110612  
600 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
601 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
602 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
603 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
604 C5H5N E-2,4-pentadienenitrile bdcn  
605 C5H5N Pyridine pyridine  
606 B3N3H6 borazine borazine  
607 C6H6 Fulvene fulvene  
608 C4H6N2 1H-Imidazole, 2-methyl- c693981  
609 C5H7N (E)-2-Pentenenitrile c26294984  
610 C5H7N (E)-3-Pentenenitrile c16529661  
611 C5H7N (Z)-2-Pentenenitrile c25899507  
612 C5H7N 1H-Pyrrole, 1-methyl- c96548  
613 C5H7N Cyclobutanecarbonitrile c4426113  
614 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
615 C5H9N Butanenitrile, 2-methyl- c18936179  
616 C5H9N Pentanenitrile c110598  
617 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
618 C6H10 Bicyclo[3.1.0]hexane c285585  
619 C5H11N Cyclopentanamine cypentam  
620 C5H11N Piperidine piper  
621 C4H12N2 1,2-Butanediamine c4426486  
622 C4H12N2 2-Methyl-1,2-propanediamine c811938  
623 Li2CO3 Lithium Carbonate li2co3  
624 C2H2O4 Oxalic Acid oxalic  
625 C2H3NO3 Oxamic acid oxamic  
626 C4H4O2 2(5H)-Furanone furanone  
627 C4H4O2 2-Oxetanone, 4-methylene- c674828  
628 C2H4N2O2 Oxalamide oxalamide  
629 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
630 C3H4S3 1,3-Dithiolane-2-thione c822388  
631 C2H4O4 Formic acid dimer fadimer  
632 C4H5NO 3-Methylisoxazole isox3m  
633 C4H5NO Isoxazole, 5-methyl- c5765446  
634 C4H5NS 4-Methylthiazole c693958  
635 C2H5NO3 Nitric acid, ethyl ester c625581  
636 C5H6O 3-Methylfuran furan3m  
637 C5H6S Thiophene, 2-methyl- c554143  
638 C5H6S Thiophene, 3-methyl- c616444  
639 C4H6O2 2,3-Butanedione c431038  
640 C4H6O2 2-Propenoic acid, methyl ester c96333  
641 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
642 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
643 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
644 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
645 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
646 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
647 C4H6OS Vinyl sulfoxide c1115157  
648 CH6N4S Carbonothioic dihydrazide thiacarb  
649 C2H6N2O2 (E)-Azodioxymethane c37765154  
650 C2H6N2O2 Dimethylnitroamine c4164287  
651 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
652 C2H6O3S Sulfurous acid, dimethyl ester c616422  
653 C4H7NO 2-Pyrrolidinone c616455  
654 C4H7NO Ethoxyacetonitrile etoaccn  
655 C4H7NO Methacrylamide c79390  
656 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
657 HCONH2CN2H4 formamide aminomethanimine dimer d13  
658 CH3CH(CH3)ONO Isopropyl nitrite c541424  
659 CH3CH(NH2)COOH Alanine alanine  
660 CH3NHCH2COOH Sarcosine sarcosine  
661 NH2CH2CH2COOH β–alanine betaalanine  
662 NH2COOC2H5 Urethane urethane  
663 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
664 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
665 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
666 NH2CONHC2H5 Urea, ethyl- c625525  
667 C4H8O2 1,3-Dioxane dioxan13  
668 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
669 C4H8O2 1,4-Dioxane dioxan14  
670 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
671 C4H8OS s-Ethyl thioacetate c625605  
672 C3H8O3 1,2,3-Propanetriol glycerin  
673 C3H8O2S (Methylsulfonyl)ethane c594434  
674 C4H9NO Butanamide c541355  
675 C4H9NO Propanamide, 2-methyl- c563837  
676 C5H10O 2-Butanone, 3-methyl- c563804  
677 C5H10O 2H-Pyran, tetrahydro- c142687  
678 C5H10O 2-Pentanone mpk  
679 C5H10O Cyclopentanol c96413  
680 C5H10O Oxetane, 3,3-dimethyl- c6921353  
681 C5H10O Pentanal pal  
682 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
683 C5H10S 3-Ethylthio-1-propene c5296628  
684 C5H10S Cyclopentanethiol c1679078  
685 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
686 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
687 C4H10O2 1,1-Dimethoxyethane c534156  
688 C4H10O2 1,3-Butanediol budiol13  
689 C4H10O2 1,4-Butanediol budiol14  
690 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
691 C4H10OS Diethyl sulfoxide c70291  
692 C4H10S2 1,4-Butanedithiol budisl14  
693 C4H11NO Diethylhydroxylamine c3710847  
694 C5H12O 1-Butanol, 2-methyl- c137326  
695 C5H12O 1-Butanol, 3-methyl- c123513  
696 C5H12O 1-Pentanol pentanol1  
697 C5H12O 2-Butanol, 3-methyl- c598754  
698 C5H12O 2-Pentanol peol2  
699 C5H12O 3-Pentanol pentan3ol  
700 C5H12O Butane, 1-methoxy- meobu  
701 C5H12O Propane, 1-ethoxy- proet  
702 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
703 C5H12S 1-Butanethiol, 2-methyl- c1878188  
704 C5H12S 1-Butanethiol, 3-methyl- c541311  
705 C5H12S 1-Pentanethiol c110667  
706 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
707 C5H12S 2-Butanethiol, 2-methyl- c1679090  
708 C5H12S 2-Butanethiol, 3-methyl- c2084186  
709 C5H12S Butane, 1-(methylthio)- c628295  
710 C5H12S Ethyl propyl sulfide c4110503  
711 C5H12S Propane, 2-(ethylthio)- c5145993  
712 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
713 ClCOClCO Oxalyl chloride oxcl  
714 CF3CN Acetonitrile, trifluoro- cf3cn  
715 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
716 B2F4 Diboron tetrafluoride b2f4  
717 C2F4 Tetrafluoroethylene c2f4  
718 C2F4+ Tetrafluoroethylene cation c2f4+  
719 C2FCl3 fluorotrichloroethene c2fcl3  
720 C2Cl4 Tetrachloroethylene c2cl4  
721 PF5 Phosphorus pentafluoride pf5  
722 PCl5 Phosphorus pentachloride pcl5  
723 SbCl5 Antimony pentachloride sbcl5  
724 BrF5 bromine pentafluoride brf5  
725 ClF5 chlorinepentafluoride clf5  
726 IF5 pentafluoroiodine if5  
727 CF3CHO trifluoroacetaldehyde cf3cho  
728 CCl3CHO trichloroacetaldehyde ccl3cho  
729 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
730 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
731 CF3COOH trifluoroacetic acid cf3cooh  
732 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
733 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
734 C4H8Cl2 1,4-Dichlorobutane c110565  
735 C4H8Cl2 Butane, 1,2-dichloro- c616217  
736 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
737 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
738 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
739 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
740 C5H11Cl Pentane, 1-chloro- pencl1  
741 C6H5CH2 benzyl radical benzyl  
742 C6H5CH3 toluene toluene  
743 C7H8 cycloheptatriene cht  
744 C7H8 Norbornadiene norbor  
745 C7H8 Quadricyclane qucy  
746 C7H12 Norbornane nor  
747 C7H16 2-methylhexane 2mhex  
748 C7H16 3-methylhexane hex3m  
749 C7H16 heptane heptane  
750 C6H7N 2-Methylpyridine mp  
751 C6H5NH2 aniline aniline  
752 C6H13N 2-Methylpiperidine pip2m  
753 C6H13N cyclohexanamine cham  
754 C6H15N triethylamine tea  
755 N2O5 Dinitrogen pentoxide n2o5  
756 C4H2O3 Maleic Anhydride malan  
757 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
758 C5H4O2 furfural furfural  
759 C6H5O phenoxy radical phenoxy  
760 C5H5NO 2(1H)-Pyridinone c72762006  
761 C5H5NO 2(3H)-Pyridinone c9000048  
762 C5H5NO 2(5H)-Pyridinone c9000037  
763 C5H5NO 2-Pyridinol c109104  
764 C5H5NO 3(2H)-Pyridinone c9000004  
765 C5H5NO 3(4H)-Pyridinone c9000026  
766 C5H5NO 3(6H)-Pyridinone c9000015  
767 C5H5NO 3-Pyridinol c109002  
768 C5H5NO 4(1H)-Pryidinone c9000060  
769 C5H5NO 4(3H)-Pryidinone c9000059  
770 C5H5NO 4-Pyridinol c626642  
771 C6H5OH phenol phenol  
772 C6H6O 2,4-Cyclohexadienone c24599573  
773 C6H5SH Benzenethiol phsh  
774 C4H8O2S Sulfolane sulfolane  
775 CH(C2H3)3 trivinyl methane tvm  
776 C6H10O cyclohexanone chexo  
777 C6H12O hexanal c6h12o  
778 C3H7OC3H7 di-n-propyl ether propr  
779 CF3COF trifluoroacetyl fluoride cf3cof  
780 CF3COCl trifluoroacetyl chloride cf3cocl  
781 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
782 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
783 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
784 CCl3CHCl2 pentachloroethane ccl3chcl2  
785 C6H5F Fluorobenzene bzf  
786 C6H5Cl chlorobenzene bzcl  
787 C6H5Br bromobenzene bzbr  
788 C8H6 Calicene calicene  
789 C6H5CCH phenylacetylene phac  
790 C8H6 benzocyclobutadiene bcbd  
791 C8H6 Pentalene pentalene  
792 C6H5CHCH2 Styrene styrene  
793 C8H8 cubane cubane  
794 C8H8 cyclooctatetraene cot  
795 C6H5CH2CH3 Ethylbenzene etbz  
796 CH3C6H4CH3 meta-xylene mxylene  
797 CH3C6H4CH3 paraxylene pxylene  
798 C8H14 Bicyclo[2.2.2]octane bico222  
799 C8H16 cyclooctane cyclooct  
800 (CH3)3CC(CH3)3 tetramethylbutane tmb  
801 C8H18 Octane c8h18  
802 C6H5CN phenyl cyanide phcn  
803 C6H12N2 Triethylenediamine ted  
804 C4O4-- squarate dianion c4o4--  
805 S8 Octasulfur s8  
806 C6H4O2 parabenzoquinone pbq  
807 C4H4N2O2 Uracil uracil  
808 C6H5OCH3 Anisole anisole  
809 C6H12O2 Methyl pivalate c598981  
810 C6H12O2 Hexanoic acid hexa  
811 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
812 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
813 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
814 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
815 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
816 C2F6 hexafluoroethane c2f6  
817 IF7 Iodine heptafluoride if7  
818 C6H4F2 metadifluorobenzene mdfb  
819 C6H4F2 orthodifluorobenzene odfb  
820 C6H4F2 1,4-difluorobenzene pdfb  
821 C9H8 Indene indene  
822 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
823 C9H12 n-propyl benzene prbz  
824 C9H20 Nonane nonane  
825 C(CN)4 tetracyanomethane c5n4  
826 C5H4N4 purine purine  
827 C8H7N Indole indole  
828 C3H3N3O3 cyanuric acid cyanuric  
829 C6H5NO2 Nitrobenzene c6h5no2  
830 C6H5COOH benzoic acid benzo  
831 CH3COC6H5 acetophenone acph  
832 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
833 C6H3F3 Benzene trifluoride 123 bzf3a  
834 C10H16 adamantane adamantane  
835 C6N4 Tetracyanoethylene tcne  
836 C10H22 Decane decane  
837 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
838 C3F8 perfluoropropane c3f8  
839 Fe(CO)5 Iron pentacarbonyl ipc  
840 Fe(C5H5)2 ferrocene fecp2  
841 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
842 C12H8 Acenaphthylene acenaph  
843 C12H10 biphenyl biphenyl  
844 C12H10 Heptalene heptalene  
845 C6H12O6 Inositol inositol  
846 C6F6 hexafluorobenzene c6f6  
847 S2F10 disulphur decafluoride s2f10  
848 C13H10 Fluorene fluorene  
849 C14H10 Anthracene anth  
850 C14H10 Phenanthrene phenanthrene  
851 C14H14 Bibenzyl bibenzyl  
852 C12H10N2 azobenzene azobenzene  
853 C16H10 Pyrene pyrene  
854 C18H12 Tetracene tetracene  
855 C24H12 Coronene coronene  
856 C60 Buckminsterfullerene c60