return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Info on Results > Calculations Done > Method and basis set

List of which calculations are completed at B2PLYP /6-31+G**

Jump to calculations not yet done
count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H2 Hydrogen diatomic 1ΣgD∞h
4 H2- hydrogen diatomic anion 2Σu+D∞h
5 H2+ Hydrogen cation 2Σg+D∞h
6 He Helium atom 1SKh
7 He Helium atom   
8 He+ Helium atom cation 2SKh
9 He2+ helium diatomic cation 2ΣuD∞h
10 Li Lithium atom 2SKh
11 Li- Lithium atom anion 1SKh
12 K Potassium atom 2SKh
13 LiH Lithium Hydride 1ΣC∞v
14 LiH+ lithium hydride cation 2ΣC∞v
15 KH Potassium hydride 1ΣC∞v
16 Be Beryllium atom 1SKh
17 Mg Magnesium atom 1SKh
18 Ca Calcium atom 1SKh
19 Zn Zinc atom 1SKh
20 BeH beryllium monohydride 2ΣC∞v
21 MgH magnesium monohydride 2ΣC∞v
22 TiH Titanium monohydride 4ΦC∞v
23 ZnH+ Zinc, protonated   
24 BeH2+ Beryllium dihydride cation   
25 MgH2 magnesium dihydride 1ΣgD∞h
26 B Boron atom 2PKh
27 Al Aluminum atom 2PKh
28 Al- Aluminum atom anion 3PKh
29 Al+ Aluminum atom cation 1SKh
30 Sc Scandium atom 2DKh
31 Sc+ Scandium cation 3DKh
32 Ga Gallium atom 2P 
33 Ga- Gallium atom anion 3POh
34 Ga+ Gallium atom cation 1S 
35 BH Boron monohydride 1ΣC∞v
36 BH Boron monohydride 3ΠC∞v
37 ScH Scandium monohydride 1ΣC∞v
38 ScH+ Scandium monohydride cation 2ΣC∞v
39 GaH Gallium monohydride 1ΣC∞v
40 GaH+ Gallium monohydride cation 2ΣC∞v
41 BH2 boron dihydride 2A1C2v
42 AlH2 aluminum dihydride 2A1C2v
43 BH3+ boron trihydride cation 2B2C2v
44 BH3+ boron trihydride cation  C2v
45 AlH3 aluminum trihydride 1A1'D3h
46 AlH3- aluminum trihydride anion 2A2"D3h
47 AlH3- aluminum trihydride anion  C3v
48 ScH3 Scandium trihydride 1A1'D3h
49 ScH3 Scandium trihydride 1A1C3v
50 BH4 borohydride 2B2C2v
51 BH4- borohydride anion 1A1Td
52 C Carbon atom 3P0Kh
53 C- Carbon atom anion 2DKh
54 Si Silicon atom 3PKh
55 Si Silicon atom 1SKh
56 Si- Silicon atom anion 4SKh
57 Ge Germanium atom 3PKh
58 Ge- Germanium anion 4SKh
59 Ge+ Germanium cation 2PKh
60 CH Methylidyne 2Π1/2C∞v
61 SiH Silylidyne 2ΠC∞v
62 SiH+ silicon monohydride cation 1ΣC∞v
63 GeH germylidene 2ΠC∞v
64 GeH+ Germaniun monohyrdide cation 1ΣC∞v
65 CH2 Methylene 3B1C2v
66 CH2 Methylene 3ΣGD∞h
67 CH2 Methylene 1A1C2v
68 CH2- methylene anion 2B1C2v
69 CH2+ methylene cation 2A1C2v
70 CH2+ methylene cation 2ΠD∞h
71 GeH2 germylene 1A1C2v
72 CH3 Methyl radical 2A1D3h
73 CH3- methyl anion 1A1C3v
74 CH3+ methyl cation 1A1'D3h
75 SiH3 Silyl radical 2A1C3v
76 SiH3+ Silyl cation 1A1'D3h
77 GeH3 Germyl radical 2A1C3v
78 GeH3+ germyl cation 1A1'D3h
79 CH4 Methane 1A1Td
80 CH4- Methane anion 2A1Td
81 CH4- Methane anion 2A1C3v
82 SiH2D2 silane-d2   
83 SiH4 Silane 1A1Td
84 GeH4 Germane 1A1Td
85 SiH5+ Silane, protonated   
86 N Nitrogen atom 4SKh
87 P Phosphorus atom 4SKh
88 V Vanadium atom 4FKh
89 V+ Vanadium atom cation 5DKh
90 As Arsenic atomic 4SKh
91 As- Arsenic anion 3PKh
92 As+ Arsenic cation 3PKh
93 NH Imidogen 3Σ-C∞v
94 PH phosphorus monohydride 3Σ-C∞v
95 AsH Arsenic monohydride 3ΣC∞v
96 ND2 Amidogen-d2 2B1C2v
97 NH2 Amino radical 2B1C2v
98 NH2+ Amino cation 3B1C2v
99 NH2+ Amino cation 1A1C2v
100 NH3 Ammonia 1A1C3v
101 NH3- Ammonia anion 2A1C3v
102 NH3+ ammonia cation 2A2"D3h
103 PH3 Phosphine 1A1C3v
104 PH3+ Phosphine cation 2A1C3v
105 AsH3 Arsine 1A1C3v
106 AsH3+ Arsine cation 2A1C3v
107 AsH4+ Arsonium   
108 NH4 Ammonium radical   
109 NH4+ ammonium cation 1A1Td
110 PH4 Phosphoranyl radical   
111 PH4+ phosphonium cation   
112 O Oxygen atom 3SKh
113 S Sulfur atom 3PKh
114 S Sulfur atom   
115 S- Sulfur atom anion 2PKh
116 S+ Sulfur atom cation 4SKh
117 Se Selenium atom 3PKh
118 Se- Selenium atom anion 2PKh
119 Se+ Selenium atom cation 4SKh
120 OH Hydroxyl radical 2ΠC∞v
121 OH- hydroxide anion 1ΣC∞v
122 OH+ hydoxyl cation 3ΣC∞v
123 HS Mercapto radical 2ΠC∞v
124 HS- mercapto anion 1ΣC∞v
125 HS+ sulfur monohydride cation 3ΣC∞v
126 CrH Chromium hydride 6ΣC∞v
127 CrH+ Chromium hydride cation 5ΣC∞v
128 HSe Selenium monohydride 2ΠC∞v
129 HSe- selenium monohydride anion 1ΣC∞v
130 HSe+ selenium monohydride cation 3ΣC∞v
131 H2O Water 1A1C2v
132 H2O- water anion 2A1C2v
133 H2O- water anion 2A'Cs
134 H2O+ water cation 2B1C2v
135 HDO Water-d1 1A1C2v
136 H2S Hydrogen sulfide 1A1C2v
137 H2S+ Hydrogen sulfide cation 2B1C2v
138 H2Se Hydrogen selenide 1A1C2v
139 H2Se+ Hydrogen selenide cation 2B1C2v
140 H3O+ hydronium cation 1A1C3v
141 H3S+ Sulfonium cation 1A1C3v
142 H3Se+ Hydrogen Selenide, protonated 1A1C3v
143 F Fluorine atom 2PKh
144 F- Fluorine atom anion 1SKh
145 F+ Fluorine atom cation 3SKh
146 F+ Fluorine atom cation 1DKh
147 Cl Chlorine atom 2PKh
148 Cl- Chlorine atom anion 1SKh
149 Cl+ Chlorine atom cation 3PKh
150 Cl+ Chlorine atom cation 1DKh
151 Br Bromine atom 2PKh
152 Br- Bromine atom anion 1SKh
153 Br+ Bromine atom cation 3PKh
154 HF Hydrogen fluoride 1ΣC∞v
155 HF- hydrogen fluoride anion 2ΣC∞v
156 HF+ hydrogen fluoride cation 2ΠC∞v
157 HCl Hydrogen chloride 1ΣC∞v
158 HCl- hydrogen chloride anion 2ΣC∞v
159 HCl+ hydrogen chloride cation 2ΠC∞v
160 HBr hydrogen bromide 1ΣC∞v
161 HBr- hydrogen bromide anion 2ΣC∞v
162 HBr+ hydrogen bromide cation 2ΠC∞v
163 H2Cl+ dihydrogen monochloride cation 1A1C2v
164 H2Br+ protonated hydrogen bromide 2A1C2v
165 Ne Neon atom 1SKh
166 Ne Neon atom   
167 Kr Krypton atom 1SKh
168 Kr+ Krypton cation 2PKh
169 HeLi+ Helium Lithium cation   
170 NeH neon hydrogen 2ΣC∞v
171 ArH+ Argon hydride cation 1ΣC∞v
172 KrH+ Protonated Krypton 1ΣC∞v
173 H2Ar H2 Ar dimer 1ΣC∞v
174 NaLi lithium sodium 1ΣC∞v
175 Na2 Sodium diatomic 1ΣgD∞h
176 Na2- sodium diatomic anion 2ΣuD∞h
177 Na2+ sodium diatomic cation 2ΣgD∞h
178 NaK+ Sodium Potassium diatomic cation 1
179 Be2 Beryllium diatomic 1ΣgD∞h
180 BeMg Beryllium Magnesium 1ΣC∞v
181 LiB Lithium boride 3ΠC∞v
182 LiAl Lithium Aluminum   
183 NaAl Sodium aluminum 1ΣC∞v
184 BeB Beryllium monoboride 2ΠC∞v
185 B2 Boron diatomic 3ΣgD∞h
186 B2 Boron diatomic 1ΣgD∞h
187 B2 Boron diatomic 5ΣuD∞h
188 B2+ Boron diatomic cation 2ΠD∞h
189 BAl Boron Aluminum 3ΣC∞v
190 BGa Boron Gallium 3ΣC∞v
191 AlGa Aluminum Gallium 3ΣC∞v
192 AlGa Aluminum Gallium 1ΣC∞v
193 Ga2 Gallium diatomic 3Piu 
194 HBBH Diborane(2) 3ΣGD∞h
195 B2H4 Diborane(4) D2d 1A1D2d
196 HBHHBH Diborane(4) C2V 1A1C2v
197 B2H6 Diborane 1AgD2h
198 B2H6+ Diborane cation   
199 Al2H6 dialane 1AGD2h
200 Ga2H6 digallane 1AGD2h
201 BeC Beryllium Carbide 3Σ-C∞v
202 BeC Beryllium Carbide   
203 CaC Calcium monocarbide   
204 AlC Aluminum carbide 4ΣC∞v
205 BSi Boron silicide 4ΣC∞v
206 BSi Boron silicide 2ΣC∞v
207 C2 Carbon diatomic 1Σg+D∞h
208 C2 Carbon diatomic 3ΠuD∞h
209 C2+ carbon diatomic cation 4ΣgD∞h
210 SiC silicon monocarbide 3ΣC∞v
211 SiC silicon monocarbide 1ΣC∞v
212 GeC Germanium monocarbide 1ΣC∞v
213 SiGe Silicon Germanium   
214 C2H Ethynyl radical 2ΣC∞v
215 C2H- Ethynyl anion 1ΣC∞v
216 C2H2 Acetylene 1ΣgD∞h
217 C2H2+ acetylene cation 2ΠuD∞h
218 C2H2+ acetylene cation   
219 H2CC- vinylidene anion   
220 HCCH- acetylene anion   
221 HCCH- acetylene anion   
222 Si2H2 disilyne   
223 Si2H2 disilyne   
224 Si2H2 disilyne   
225 Si2H2 disilyne   
226 CH3Li methyl lithium 1A1C3v
227 CH2BH methyleneborane 1A1C2v
228 C2H3 vinyl 2A'Cs
229 C2H3- vinyl anion 1A'Cs
230 C2H3+ vinyl cation 1A1C2V bridging H
231 C2H3+ vinyl cation 1A1C2V HCCH2
232 C2H4 Ethylene 1AgD2h
233 C2H4- Ethylene anion 2AgC2h
234 C2H4+ Ethylene cation 2B3uD2h
235 C2H4+ Ethylene cation 2B3D2
236 Si2H4 Disilene   
237 Si2H4 Disilene   
238 Si2H4 Disilene   
239 CH3BH2 methylborane 1A'Cs
240 C2H5 Ethyl radical 2A'Cs
241 C2H5- Ethyl anion 1A'Cs
242 C2H6 Ethane 1A1gD3d
243 C2H6+ ethane cation 2AgCi
244 Si2H6 disilane 1EuD3d
245 LiN Lithium Nitride 3ΣC∞v
246 LiP Lithium monophosphide   
247 LiP Lithium monophosphide   
248 BeN+ Beryllium mononitride cation 3ΣC∞v
249 BeN+ Beryllium mononitride cation 1ΣC∞v
250 MgN Magnesium Nitride   
251 MgN Magnesium Nitride   
252 BP Boron monophosphide 3ΠC∞v
253 BP Boron monophosphide 1ΣC∞v
254 AlP Aluminum monophosphide 3ΣC∞v
255 AlP Aluminum monophosphide 3ΠC∞v
256 AlP Aluminum monophosphide 1ΣC∞v
257 GaP Gallium monophosphide 3ΣC∞v
258 GaP Gallium monophosphide 1ΣC∞v
259 GaAs Gallium arsenide 3Π 
260 GaAs Gallium arsenide 1Σ 
261 BN boron nitride 3ΠC∞v
262 BN boron nitride 1ΣC∞v
263 AlN Aluminum nitride 3ΠiC∞v
264 CN Cyano radical 2ΣC∞v
265 CN- cyanide anion 1ΣC∞v
266 SiP Silicon monophosphide 2ΠC∞v
267 N2 Nitrogen diatomic 1ΣgD∞h
268 N2 Nitrogen diatomic   
269 N2- nitrogen diatomic anion 2ΠgD∞h
270 N2+ diatomic nitrogen cation 2ΣgD∞h
271 PN Phosphorus mononitride 1ΣC∞v
272 P2 Phosphorus diatomic 1ΣgD∞h
273 HCN Hydrogen cyanide 1ΣC∞v
274 HCN+ hydrogen cyanide cation 2ΠC∞v
275 HNC+ hydrogen isocyanide cation   
276 HCP+ Phosphaethyne cation   
277 NNH+ Dinitrogen monohydride cation 1ΣC∞v
278 LiNH2 lithium amide   
279 HBNH Boranimine 1ΣC∞v
280 H2NN Isodiazene   
281 N2H2 (E)-diazene 1AgC2h
282 N2H2 (Z)-Diazene 1A1C2v
283 N2H2+ trans-diazene cation 2AGC2h
284 CH2NH Methanimine 1A'Cs
285 CH2NH+ Methanimine cation   
286 CHNH2 aminomethylene   
287 CHNH2+ Aminocarbene cation   
288 CH2PH Phosphaethene 1A'Cs
289 BH2NH2 Boranamine   
290 CH2NH2+ methyleneamine cation 1A1C2v
291 N2H4 Hydrazine 1AC2
292 N2H4+ hydrazine cation 2AGC2h
293 CH3NH2 methyl amine 1A'Cs
294 CH3NH2+ methyl amine cation 2A'Cs
295 SiH3NH2 Silane, amino   
296 N2H5+ protonated hydrazine 1A'Cs
297 BH3PH3 borane phosphine   
298 BH3NH3 borane ammonia 1A1C3v
299 CH3NH3 methyl ammonium radical 2A1C3v
300 CH3PH3+ methyl phosphine, protonated 1A1C3v
301 NH3NH3 Ammonia Dimer 1AgC2h
302 NH3NH3 Ammonia Dimer 1A'Cs
303 N2H7+ ammonia ammonium dimer   
304 LiO lithium oxide 2ΣC∞v
305 LiS Lithium monosulfide 2ΠC∞v
306 LiS+ Lithium sulfide cation 3ΣC∞v
307 NaO sodium monoxide 2ΣC∞v
308 KO Potassium monoxide 2ΣC∞v
309 KO+ Potassium monoxide cation 3ΣC∞v
310 NaS Sodium sulfide 2ΠC∞v
311 LiSe Lithium monoselenide   
312 CaO Calcium monoxide 1ΣC∞v
313 CaS Calcium sulfide 1ΣC∞v
314 BO boron monoxide 2ΣC∞v
315 AlO Aluminum monoxide 2ΣC∞v
316 BS boron sulfide 2ΣC∞v
317 AlS Aluminum sulfide 2ΣC∞v
318 ScO Scandium monoxide 2ΣC∞v
319 GaO Gallium monoxide 2ΣC∞v
320 GaS Gallium monosulfide   
321 CO Carbon monoxide 1ΣC∞v
322 CO- carbon monoxide anion 2ΠC∞v
323 CO+ carbon monoxide cation 2ΣC∞v
324 SiO Silicon monoxide 1ΣC∞v
325 SiS silicon monosulfide 1ΣC∞v
326 TiO Titanium monoxide 3ΔC∞v
327 CSe Carbon monoselenide 1ΣC∞v
328 GeO Germanium monoxide 1ΣC∞v
329 GeO+ Germanium monoxide cation 2ΣC∞v
330 GeS Germanium monosulfide 1ΣC∞v
331 SiSe Silicon Monoselenide   
332 SiSe+ Silicon Monoselenide cation   
333 GeSe Germanium monoselenide   
334 NO Nitric oxide 2ΠC∞v
335 NO- nitric oxide anion 3ΣC∞v
336 NO+ nitric oxide cation 1ΣC∞v
337 NS Mononitrogen monosulfide 2ΠC∞v
338 PO Phosphorus monoxide 2ΠC∞v
339 PS phosphorus sulfide 2ΣC∞v
340 VO Vanadium monoxide 4Σ- 
341 NSe Nitrogen monoselenide 2ΠC∞v
342 AsS Arsenic monosulfide 2ΠC∞v
343 PSe Phosphorus monoselenide 2ΠC∞v
344 AsSe Arsenic monoselenide 2ΠC∞v
345 O2 Oxygen diatomic 3ΣgD∞h
346 O2- oxygen diatomic anion 2ΠD∞h
347 O2-- dioxygen dianion   
348 O2+ diatomic oxygen cation 2ΠgD∞h
349 SO Sulfur monoxide 3ΣC∞v
350 SO Sulfur monoxide 1ΣC∞v
351 SO+ sulfur monoxide cation 2ΠC∞v
352 S2 Sulfur diatomic 3ΣgD∞h
353 SeO Selenium monoxide 3ΣC∞v
354 Se2 Selenium diatomic 3ΣgD∞h
355 LiOH lithium hydroxide 1ΣC∞v
356 KOH Potassium hydroxide 1ΣC∞v
357 BeOH beryllium monohydroxide 2A'Cs
358 BeOH beryllium monohydroxide 2ΣC∞v
359 MgOH magnesium hydroxide 2A'Cs
360 HBO Boron hydride oxide 1ΣC∞v
361 HBS hydrogen boron sulfide 1ΣC∞v
362 COH Hydroxymethylidyne   
363 COH+ Carbon Monoxide, protonated 1ΣC∞v
364 HCO Formyl radical 2A'Cs
365 HCO- formyl anion 1A'Cs
366 HCO+ Formyl cation 1ΣC∞v
367 HNO Nitrosyl hydride 1A'Cs
368 HNO+ Nitrosyl hydride cation 2A'Cs
369 NOH Hydroxyimidogen 3A"Cs
370 NOH+ O-protonated nitric oxide 2A'Cs
371 HO2 Hydroperoxy radical 2A"Cs
372 HO2+ Hydroperoxy cation 3A"Cs
373 HSO+ Sulfur Monoxide, S-protonated   
374 SOH Sulfur Hydroxide   
375 SOH+ Sulfur Monoxide, protonated   
376 H2CO Formaldehyde 1A1C2v
377 H2CO- formaldehyde anion 2A'Cs
378 H2CO- formaldehyde anion   
379 H2CO+ formaldehyde cation 2B2C2v
380 H2CS Thioformaldehyde 1A1C2v
381 H2CS- thioformaldehyde anion   
382 H2CS- thioformaldehyde anion   
383 H2CS+ thioformaldehyde cation 2B2C2v
384 H2CSe Selenoformaldehyde   
385 H2NO nitroxide 2B1C2v
386 H2NO nitroxide 2A'Cs
387 H2O2 Hydrogen peroxide 1AC2
388 H2O2 Hydrogen peroxide 1AgC2h
389 H2OO water oxide   
390 HOSH hydrogen thioperoxide   
391 H2S2 Disulfane 1AC2
392 H2S2+ hydrogen disulfide cation 2BgC2h
393 H2Se2 hydrogen diselenide   
394 CH2OH Hydroxymethyl radical 2AC1
395 CH2OH+ hydroxymethyl cation 1A'Cs
396 CH3O- methoxy anion 1A1C3v
397 CH3O+ Methoxy cation 3A1C3v
398 H2CSH+ Thioformaldehyde, protonated 1A'Cs
399 NH2OH hydroxylamine 1A'Cs
400 NH2OH+ Hydroxylamine cation   
401 NH2SH Thiohydroxylamine   
402 NH2SH Thiohydroxylamine   
403 NH3S sulfidoazane   
404 CH3OH Methyl alcohol 1A'Cs
405 CH3OH- Methyl alcohol anion 2A'Cs
406 CH3OH- Methyl alcohol anion 2A'CS eclipsed
407 CH3OH+ Methyl alcohol cation 2A"Cs
408 CH3SH Methanethiol 1A'Cs
409 CH3SH+ Methanethiol cation 2A"Cs
410 SiH3OH silanol   
411 NH2OH2+ protonated hydroxylamine   
412 NH3OH+ N-protonated hydroxylamine   
413 H2OH2O water dimer 1A'Cs
414 CH3SH2+ protonated methylsulfide 1A'Cs
415 H5O2+ Dihydroxonium ion 1AC2
416 LiF lithium fluoride 1ΣC∞v
417 LiCl lithium chloride 1ΣC∞v
418 NaF sodium fluoride 1ΣC∞v
419 NaF+ sodium fluoride cation 2ΣC∞v
420 NaCl Sodium Chloride 1ΣC∞v
421 LiBr Lithium Bromide 1ΣC∞v
422 LiF+ lithium fluoride cation 2ΠC∞v
423 BeF Beryllium monofluoride 2ΣC∞v
424 BeCl beryllium monochloride 2ΣC∞v
425 MgF+ magnesium fluoride cation 1ΣC∞v
426 TiCl Titanium Monochloride 4ΣC∞v
427 ZnF Zinc monofluoride 2ΣC∞v
428 CaBr Calcium monobromide   
429 BF Boron monofluoride 1ΣC∞v
430 AlF Aluminum monofluoride 1Σ+C∞v
431 AlCl Aluminum monochloride 1ΣC∞v
432 ScF Scandium monofluoride 1ΣC∞v
433 GaF Gallium monofluoride 1ΣC∞v
434 GaF+ Gallium monofluoride cation 2ΣC∞v
435 AlBr Aluminum monobromide   
436 GaCl Gallium monochloride 1ΣGC∞v
437 GaCl+ Gallium monochloride cation 2ΣC∞v
438 GaBr Gallium monobromide   
439 CF Fluoromethylidyne 2ΠC∞v
440 CCl carbon monochloride 2ΠC∞v
441 SiF silicon monofluoride 2ΠC∞v
442 SiF+ silicon monofluoride cation 1ΣC∞v
443 SiCl Clorosilylidyne 2ΠC∞v
444 CBr Carbon monobromide 2ΠC∞v
445 GeF Germanium monofluoride 2ΠC∞v
446 GeF+ Germanium monofluoride cation 1ΣC∞v
447 GeCl Germanium monochloride 2ΠC∞v
448 GeCl+ Germanium monochloride cation   
449 SiBr Silicon monobromide 2ΠC∞v
450 SiBr+ Silicon monobromide cation   
451 NF nitrogen fluoride 3ΣC∞v
452 NCl nitrogen monochloride 3ΣC∞v
453 AsF Arsenic monofluoride 3ΣC∞v
454 AsCl Arsenic monochloride 3ΣC∞v
455 PBr Phosphorus monobromide   
456 FO Oxygen monofluoride 2ΠC∞v
457 ClO Monochlorine monoxide 2ΠC∞v
458 ClO+ chlorine monoxide cation 3ΣC∞v
459 SF Monosulfur monofluoride 2ΠC∞v
460 SF+ sulfur monofluoride cation 3ΣC∞v
461 SCl sulfur monochloride 2ΠC∞v
462 SCl+ sulfur monochloride cation 3ΣgC∞v
463 BrO Bromine monoxide 2ΠC∞v
464 BrO+ Bromine monoxide cation   
465 SeF Selenium monofluoride 2ΠC∞v
466 SBr Sulfur monobromide radical   
467 SBr+ Sulfur monobromide cation   
468 SeCl Selenium monochloride 2ΠC∞v
469 SeBr Selenium monobromide   
470 BrCl Bromine monochloride 1ΣC∞v
471 F2 Fluorine diatomic 1ΣgD∞h
472 F2- flourine diatomic anion 2ΣuD∞h
473 F2+ flourine diatomic cation 2ΠgD∞h
474 ClF Chlorine monofluoride 1Σ+C∞v
475 ClF+ clorine monofluoride cation 2ΠC∞v
476 Cl2 Chlorine diatomic 1ΣgD∞h
477 Cl2- chlorine diatomic anion 2ΣuD∞h
478 Cl2+ chlorine diatomic cation 2ΠgD∞h
479 BrF Bromine monofluoride 1ΣC∞v
480 Br2 Bromine diatomic 1ΣgD∞h
481 Br2- bromine diatomic anion 2ΣuD∞h
482 Br2+ bromine diatomic cation 2ΠgD∞h
483 HCF Fluoromethylene 1A'Cs
484 HCF Fluoromethylene 3A"Cs
485 HSiF fluorosilylene   
486 HSiCl Chlorosilylene   
487 HSiBr monobromosilylene   
488 HOF Hypofluorous acid 1A'Cs
489 HOCl hypochlorous acid 1A'Cs
490 HOCl+ hypochlorous acid cation   
491 HOBr Hypobromous acid 1A'Cs
492 F2H+ Fluorine, protonated 1A'Cs
493 ClFH+ Chlorine fluoride, F-protonated   
494 FClH+ Chlorine fluoride, Cl-protonated   
495 Cl2H+ Chlorine, protonated 1A'Cs
496 CH2Br bromomethyl radical   
497 CH2F fluoromethyl radical 2ACs
498 CH2F+ fluoromethyl cation   
499 CH2Cl+ chloromethyl cation   
500 CH2Cl chloromethyl radical 2A'Cs
501 CH2Cl chloromethyl radical 2B1C2v
502 NH2Cl chloramine 1A'Cs
503 CH3F+ methyl fluoride cation   
504 CD3F methylfluoride-d3 1A1C3v
505 CH3F Methyl fluoride 1A1C3v
506 CH3Cl Methyl chloride 1A1C3v
507 CH3Cl+ Methyl chloride cation   
508 SiH3F monofluorosilane 1A1C3v
509 SiH3Cl chlorosilane 1A1C1
510 CH3Br methyl bromide 1A1C3v
511 GeH3F monofluorogermane   
512 GeH3Cl monochlorogermane   
513 SiH3Br bromosilane 1A1C3v
514 NH3Cl+ protonated monochloroammonia   
515 CH3ClH+ methyl chloride, protonated   
516 NH4Cl Ammonium chloride   
517 LiNe+ Lithium Neon cation   
518 Ne2+ Neon diatomic cation 2ΣuD∞h
519 Ar2 Argon diatomic 1SgD∞h
520 Ar2+ Argon diatomic cation 2ΣuD∞h
521 Li3 Lithium trimer 2B2C2v
522 Li3+ Lithium trimer cation 1A1'D3h
523 C3 carbon trimer 1ΣgD∞h
524 C3 carbon trimer 1A1C2v
525 SiC2 Silicon dicarbide   
526 C3H3 cyclopropenyl radical 2A'Cs
527 C3H3 Propargyl radical 2B1Cs
528 C3H4 cyclopropene 1A1C2v
529 CH2CCH2 allene 1A1D2d
530 CH3CCH propyne 1A'C3v
531 C3H5 Allyl radical 2A2C2v
532 C3H6 Cyclopropane 1A1'D3h
533 CH2CHCH3 Propene 1A'Cs
534 C3H7 n-Propyl radical 2A"C1
535 C3H7+ cyclopropane, protonated   
536 CH3CHCH3 Isopropyl radical 2AC2
537 CH3CHCH3+ Isopropyl cation 1AC2
538 C3H8 Propane 1A1C2v
539 Si3H8 trisilane   
540 LiCN lithium cyanide 1ΣC*V LiCN
541 LiCN lithium cyanide 1A'Cs
542 LiCN lithium cyanide 1ΣC*V LiNC
543 NaCN Sodium Cyanide 1ΣC∞v
544 NaCN Sodium Cyanide 1ACs
545 NaCN Sodium Cyanide 1ΣC∞v
546 KCN Potassium cyanide 1ΣC∞v
547 KCN Potassium cyanide 1ΣC∞v
548 KCN Potassium cyanide 1A'Cs
549 ZnCN Zinc monocyanide 2ΣC∞v
550 ZnNC Zinc isocyanide 2ΣC∞v
551 AlCN Aluminum monocyanide   
552 AlNC Aluminum isocyanide   
553 CNN Diazocarbene   
554 N3 azide radical 2ΠgD∞h
555 N3+ azide cation 3ΣgD∞h
556 N3+ azide cation 3ΣC∞v
557 HCCN cyanomethylene 3A"Cs
558 HCCN cyanomethylene 3ΣC∞v
559 HCCN cyanomethylene   
560 HN3 hydrogen azide 1A'Cs
561 HN3+ Hydrazoic acid cation   
562 HNCNH diiminomethane 1AC2
563 NH2CN cyanamide 1A1C2v
564 HNNNH+ 1,2-Triazadienium   
565 NH2NN+ hydrazoic acid, protonated   
566 CH3CN Acetonitrile 1A1C3v
567 CH3CN- acetonitrile anion 2EC3v
568 CH3CN- acetonitrile anion 2A'Cs
569 CHNCH2 2H-Azirine   
570 CHNHCH 1H-Azirine   
571 H2CCNH Ethenimine   
572 H2CNCH methyleneaminomethylene   
573 HCCNH2 Ethynamine   
574 HCNCH2+ 2H-Azirine cation   
575 HNCNH2+ diiminomethane, protonated 1A'Cs
576 NCNH3+ Cyanamide, protonated 1A1C3v
577 NH2CNH+ cyanamide, cn protonated   
578 NH3CN+ cyanamide, amine protonated   
579 CH2CHNH vinylazine 2A"CS cis
580 CH2CHNH vinylazine 2A"CS trans
581 C2H5NH+ Protonated Aziridine 1A1C2v
582 C2H6N+ aziridine, protonated 1A1C2v
583 CH3CH2NH2 Ethylamine   
584 CH3PHCH3 dimethylphosphine 1A'Cs
585 (CH3)2NH2+ dimethylammonium cation 1A1C2v
586 CH3CH2NH3+ ethylamine, protonated 1A'Cs
587 Li2O dilithium oxide 1ΣgD∞h
588 Li2S dilithium sulfide 1ΣGD∞h
589 Li2S dilithium sulfide 1A1C2v
590 Na2O disodium monoxide 1ΣgLinear
591 Na2O disodium monoxide 1A1C2v
592 Na2S Sodium sulfide   
593 Na2S Sodium sulfide   
594 LiO2 Lithium dioxide   
595 NaO2 Sodium superoxide   
596 CCO Dicarbon monoxide 3ΣC∞v
597 CCO Dicarbon monoxide 1ΠC∞v
598 NCO isocyanato radical 2ΠC∞v
599 BO2 Boron dioxide 2A'D∞h
600 N2O Nitrous oxide 1ΣC∞v
601 N2O- Nitrous oxide anion 2A'Cs
602 CO2 Carbon dioxide 1ΣgD∞h
603 CO2+ Carbon dioxide cation 2ΠC∞v
604 OCS Carbonyl sulfide 1ΣC∞v
605 CS2 Carbon disulfide 1ΣgD∞h
606 CS2- Carbon disulfide anion 2A1C2v
607 TiO2 Titanium dioxide 1A1C2v
608 SiS2 Silicon disulfide 1ΣGD∞h
609 GeO2 Germanium dioxide 1ΣgD∞h
610 OCSe Carbonyl selenide 1ΣC∞v
611 SCSe Carbon sulfide selenide   
612 CSe2 Carbon diselenide 1A1D∞h
613 NO2 Nitrogen dioxide 2A1C2v
614 NO2+ Nitrogen dioxide cation 1ΣGD∞h
615 NSO sulfinyl amidogen   
616 SNO Nitrogen oxide sulfide   
617 O3 Ozone 1A1Cs
618 SO2 Sulfur dioxide 1A1C2v
619 SSO Disulfur monoxide 1A'Cs
620 S3 Sulfur trimer 1A1C2v
621 S3 Sulfur trimer   
622 S3+ Sulfur trimer cation 2B2C2v
623 SeO2 Selenium dioxide 1A1C2v
624 SeO2+ Selenium dioxide cation 2A1C2v
625 HCCO ketenyl radical 2ΠC∞v
626 HCCO ketenyl radical 2A"Cs
627 HCNO fulminic acid 1ΣC∞v
628 HCNO fulminic acid 1A'Cs
629 HNCS Isothiocyanic acid   
630 HSCN thiocyanic acid 1A'Cs
631 HNNO+ Nitrous oxide, N-protonated 1A'Cs
632 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
633 HOCO Hydrocarboxyl radical 1A'cis
634 HOCO Hydrocarboxyl radical 1A'trans
635 O3H+ protonated ozone 1A'Cs
636 O3H+ protonated ozone   
637 SO2H+ protonated sulfur dioxide 1A'Cs
638 C2H2O Oxirene 1A1C2v
639 CH2CO Ketene 1A1C2v
640 CH2CS Thioketene   
641 Be(OH)2 Beryllium hydroxide   
642 Be(OH)2 Beryllium hydroxide   
643 NH2NO Nitrosamide 1AC1
644 H2COO Dioxymethyl radical 2A'Cs
645 H2COO+ dioxymethyl cation 2A'Cs
646 HCOOH Formic acid 1A'Cs
647 HCOOH Formic acid   
648 HSSSH trisulfane 1A'Cs
649 CH2BOH hydroxy(methylene)borane 1A'Cs
650 BH3CO Borane carbonyl 1A1C3v
651 CH3BO Borane, methyloxo- 1A1C3v
652 CH2COH+ ketene, protonated   
653 CH3CO Acetyl radical 2A'Cs
654 CH2NOH formaldoxime 1A'Cs
655 CH3NO nitrosomethane 1A'Cs
656 CHONH2 formamide 1A'Planar
657 CHONH2 formamide 1ANon-Planar
658 CNOH3 1,2-oxaziridine 1AC1
659 HOCHNH hydroxymethylimine 1A'CS H all up
660 HOCHNH hydroxymethylimine 1A'CS CH up
661 CHSNH2 thioformamide   
662 NHCHSH Methanimidothioic acid   
663 CH3OO methylperoxy radical 2A"Cs
664 C2H4O Ethylene oxide 1A1C2v
665 C2H4O+ ethylene oxide cation   
666 CH3CHO Acetaldehyde 1A'Cs
667 CH3CHO+ acetaldehyde cation   
668 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
669 C2H4S Thiirane 1A1C2v
670 CH2CHSH Ethenethiol   
671 CH3CHS Thioacetaldehyde 1A'C1
672 NH2CHOH+ Formamide, O-protonated   
673 CH3SSH Hydrogen methyl disulfide   
674 HSCH2SH Methanedithiol   
675 C2H4OH+ ethylene oxide, protonated 1A'Cs
676 CH3CHOH 1-hydroxy-ethyl radical 2AC1
677 CH3CHOH+ acetaldehyde, protonated 1A'Cs
678 NH2CH2OH aminomethanol   
679 CH3CH2OH Ethanol 1A'Cs
680 CH3OCH3 Dimethyl ether 1A1C2v
681 CH3CH2SH ethanethiol 1A'Cs
682 CH3CH2SH ethanethiol 1AC1
683 CH3SCH3 Dimethyl sulfide 1A1C2v
684 CH3SCH3+ dimethyl sulfide cation   
685 CH3SeCH3 dimethylselenide 1A1C2v
686 CuF2 Copper difluoride 2ΠgD∞h
687 CNF iso cyanogen fluoride 1ΣC∞v
688 BrCN Cyanogen bromide 1ΣC∞v
689 FBO Boron monofluoride monoxide   
690 BeBr2 Beryllium bromide   
691 CaBr2 Calcium dibromide   
692 FCO Carbonyl fluoride 2A'Cs
693 FCO+ Carbonyl fluoride cation 1ΣC∞v
694 ClCO carbonyl monochloride 2A'Cs
695 BF2 Boron difluoride radical 2A1C2v
696 FNO Nitrosyl fluoride 1A'Cs
697 ClNO Nitrosyl chloride 1A'Cs
698 FNS Thionitrosyl fluoride 1A'Cs
699 FSN Thiazyl fluoride 1A'Cs
700 OPCl Phosphorus oxychloride   
701 CF2 Difluoromethylene 1A1D∞h
702 CFCl chlorofluoromethylene 1A'Cs
703 SiF2 Silicon difluoride 1A1C2v
704 SiF2+ Silicon difluoride cation 2A1C2v
705 GeCl2 Germanium dichloride 1A1C2v
706 CBr2 dibromomethylene 1A1C2v
707 CBr2 dibromomethylene 3B1C2v
708 FOO+ Fluorine dioxide cation   
709 ClOO chloroperoxy radical 2A"Cs
710 OClO Chlorine dioxide 2B1D∞h
711 OClO- Chlorine dioxide anion 1A'Cs
712 ClSO Sulfur chloride oxide 2A"Cs
713 BrOO Bromine dioxide   
714 OBrO Bromine dioxide radical 2B1C2v
715 NF2 Difluoroamino radical 2B1C2v
716 PF2 Phosphorus difluoride   
717 PF2+ Phosphorus difluoride cation   
718 FClO chlorosyl fluoride 1A'Cs
719 ClOF Chlorine hypofluorite 1A'Cs
720 SF2 sulfur difluoride 1A1C2v
721 SeF2 Selenium difluoride   
722 SeCl2 Selenium Dichloride   
723 SBr2 Sulfur dibromide   
724 SeBr2 Selenium dibromide   
725 Br3- tribromide anion   
726 SFCl Sulfur chloride fluoride   
727 HCCF Fluoroacetylene 1ΣC∞v
728 HCCCl Chloroacetylene 1ΣC∞v
729 HCCBr bromoacetylene 1ΣC∞v
730 HFCO+ formyl fluoride cation 2A'Cs
731 CHCl2 dichloromethyl radical 2B1C2v
732 CHCl2 dichloromethyl radical 2A'Cs
733 CHF2 difluoromethyl radical 2ACs
734 CHF2+ difluoromethyl cation   
735 CHFCl Chlorofluoromethyl radical   
736 CHFCl+ Chlorofluoromethyl cation   
737 CHCl2+ dichloromethyl cation   
738 CHBr2 dibromomethyl radical   
739 NHF2 difluoramine   
740 NHCl2 dichloroamine   
741 CH2F2 Methane, difluoro- 1A1C2v
742 SiH2F2 difluorosilane   
743 CH2Cl2 Methylene chloride 1A1C2v
744 CH2BrF Methane, bromofluoro- 1A'Cs
745 CH2BrCl Methane, bromochloro- 1A'Cs
746 CH2Br2 dibromomethane 1A1C2v
747 SiH2Cl2 dichlorosilane 1A1C2v
748 CH3MgBr Methyl Magnesium Bromide   
749 CH2CHF Ethene, fluoro- 1A'Cs
750 CH2FOH fluoromethanol   
751 CH2CH2Cl 2-chloroethyl radical 2A'Cs
752 CHClCH3 1-chloroethyl radical 2AC1
753 C2H5Br Ethyl bromide 1A'Cs
754 B4H10 Tetraborane(10) 1A1C2v
755 C4 Carbon tetramer 3ΣgD∞h
756 C4 Carbon tetramer   
757 C4H2 Diacetylene 1ΣgD∞h
758 C4H2+ diacetlyene cation 2ΠgD∞h
759 C4H4 Tetrahedrane   
760 C4H6 1-Methylcyclopropene 1AC1
761 CHCCH2CH3 1-Butyne 1A'Cs
762 CH3CHCHCH2 methylallyl radical 2A"Cs
763 C4H8 methylcyclopropane 1A'Cs
764 CH2CHCH2CH3 1-Butene 1AC1
765 CH3CH(CH3)CH3 Isobutane 1A1C3v
766 CH3CH2CH2CH3 Butane 1AgAnti
767 CH3CH2CH2CH3 Butane 1AGauche
768 Li3N trilithium nitride 1A'D3h
769 Li3N trilithium nitride 1A1C3v
770 C2N2 Cyanogen 1ΣgD∞h
771 As4 Arsenic tetramer 1A1Td
772 HCCCN+ Cyanoacetylene cation 2ΠC∞v
773 H2CNCN cyanamide, methylene   
774 HNCCNH Ethenediimine   
775 C3H3N+ acrylonitrile cation 2A"Cs
776 CH3N3 methyl azide 1A'Cs
777 NH2CCNH2 Diaminoacetylene 1AC2
778 NH2CH2CN Aminoacetonitrile 1A'Cs
779 CH3NHN2+ methyl azide, protonated 1AC1
780 C2H5CN ethyl cyanide 1A'Cs
781 C4H6 Bicyclo[1.1.0]butane 1A1C2v
782 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
783 H2NCHCHNH2 diaminoethylene   
784 CH7N3 triaminomethane   
785 C4H8 cyclobutane 1A1D2d
786 NH2CH2CH2CH3 1-Propanamine 1A'Cs
787 P(CH3)3 trimethylphosphine 1A1C3v
788 N(SiH3)3 trisilylamine   
789 (CH3)3NH+ protonated trimethyl amine   
790 C3H7NH3+ n-propylamine, protonated 1A'Cs
791 K2O2 dipotassium dioxide   
792 C3O Tricarbon monoxide 1ΣC∞v
793 ONNO NO dimer 1Agtrans C2H
794 ONNO NO dimer 1A1cis C2V
795 S2N2 Disulfur dinitride 1AGD2h
796 CS3-- Carbonotrithioate   
797 NO3- nitrate anion 1A1'D3h
798 SO3 Sulfur trioxide 1A1'D3h
799 SO3-- Sulfate dianion   
800 S4 Sulfur tetramer   
801 S4 Sulfur tetramer   
802 S4 Sulfur tetramer   
803 HNO3 Nitric acid 1A'Cs
804 NH2NO2 nitramide 1A'Cs
805 C3H2O Propadienal   
806 C3H2O Propadienal   
807 C2H2O2 Ethanedial 1AgC2h
808 H2SO3 Sulfurous acid 1A'Cs
809 C2H3NO Nitrosoethylene   
810 CH3NCO methylisocyante   
811 HOCH2CN cyanomethanol   
812 CH3NO2 Methane, nitro- 1A'Cs
813 NH2COOH Carbamic acid 1A'Cs
814 NH2COOH Carbamic acid 1AC1
815 H3AlO3 Aluminum hydroxide   
816 C3H4O Cyclopropanone 1A1C2v
817 CH2CHCHO Acrolein 1A'Cs
818 CH2CHCHO Acrolein   
819 NH2CONH2 Urea 1A1C2v
820 NH2COOH2+ Carbamic acid, O-protonated 1AC1
821 NH3COOH+ protonated Carbamic acid 1A'Cs
822 CH3COCH2 Acetonyl radical 2A"Cs
823 CH2C(OH)NH2 1-amino vinyl alchohol   
824 CH3C(OH)=NH Ethaninidic acid   
825 CH3CHNOH Acetaldoxime 1A'CS cis
826 HCONHCH3 N-methylformamide 1A'CS cis
827 HCONHCH3 N-methylformamide 1A'CS trans
828 CH3CSNH2 Ethanethioamide   
829 CH5N2O+ urea, N-protonated 1A'Cs
830 H2NCOHNH2+ urea, protonated 1A'Cs
831 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
832 C3H5OH Cyclopropanol 1AC1
833 C3H6O 2-Propen-1-ol 1AC1
834 C3H6O Acetone enol 1A'Cs
835 C3H6O Oxetane 1A1C2v
836 C3H6O Oxetane 1A'Cs
837 CH3CH2CHO Propanal 1A'Cs
838 CH3COCH3 Acetone 1A1C2v
839 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
840 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
841 C3H7OH 1-Propanol   
842 CH3OC2H5 Ethane, methoxy- 1A'Cs
843 Li2F2 Lithium fluoride dimer   
844 FNO2 Nitryl fluoride 1A1C2v
845 FONO Nitrosyl hypofluorite 1A'CS cis
846 ClONO chlorine nitrite 1A'CS cis
847 CF2O Carbonic difluoride 1A1C2v
848 CF2O+ Carbonic difluoride cation   
849 BF3+ boron trifluoride cation 2B2C2v
850 BF3+ boron trifluoride cation   
851 BClF2 Chlorodifluoroborane   
852 ScF3 Scandium trifluoride 1A1'D3h
853 BCl3 Borane, trichloro- 1A1'D3h
854 BCl3+ Boron Trichloride cation   
855 GaF3 Gallium trifluoride 1A1'D3h
856 GaCl3 Gallium trichloride 1A1'D3h
857 CF3 Trifluoromethyl radical 2A1C3v
858 CF3- Trifluoromethyl anion 1A1C3v
859 CF3+ Trifluoromethyl cation 1A1'D3h
860 CF2Cl difluorochloromethyl radical   
861 SiF3 Silicon trifluoride radical 2A1C3v
862 SiF3+ Silicon trifluoride cation 1A1'D3h
863 CFCl2 dichlorofluoromethyl radical   
864 CBr3 tribromomethyl radical   
865 ClO2F Chloryl fluoride 1A'Cs
866 ClOOCl Dichlorine dioxide 1AC2
867 S2F2 Thio-thionyl fluoride 1A'Cs
868 SSCl2 Thiothionyl chloride   
869 NF3 Nitrogen trifluoride 1A1C3v
870 NCl3 nitrogen trichloride 1A1C3v
871 AsCl3 Arsenous trichloride 1A1C3v
872 NBr3 Nitrogen Tribromide 1A1C3v
873 ClF3 Chlorine trifluoride 1A1'D3h
874 ClF3 Chlorine trifluoride 1A1C2v
875 HClO3 Chloric Acid 1A'Cs
876 HClO3 Chloric Acid 1AC1
877 CHF3 Methane, trifluoro- 1A1C3v
878 SiHF3 trifluorosilane   
879 CHBrF2 Methane, bromodifluoro- 1A'Cs
880 CHFClBr fluorochlorobromomethane 1AC1
881 CHBrCl2 Methane, bromodichloro- 1A'Cs
882 CHBr2F dibromofluoromethane   
883 NF3H+ protonated nitrogen trifluoride 1A1C3v
884 AsF3H+ Arsenic trifluoride, protonated   
885 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
886 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
887 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
888 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
889 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
890 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
891 C2H4F2 1,2-difluoroethane 1AgC2H anti
892 C2H4F2 1,2-difluoroethane 1AC2 gauche
893 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
894 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
895 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
896 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
897 CH2BrCH2Cl 1-bromo-2-chloroethane   
898 CH2BrCH2Cl 1-bromo-2-chloroethane   
899 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
900 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
901 CH2CHCH2F Allyl Fluoride   
902 CH2CHCH2F Allyl Fluoride   
903 CH3CHCHF trans-1-Fluoro-1-propene   
904 CH2FCH2OH 2-fluoroethanol   
905 CH2ClCH2OH 2-Chloroethanol 1A'Cs
906 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
907 CH2FCH2CH3 1-Fluoropropane 1A'Cs
908 CH2FCH2CH3 1-Fluoropropane   
909 CH3CHFCH3 2-Fluoropropane 1A'Cs
910 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
911 B5H9 pentaborane9   
912 C5H4 pentatetraene   
913 C5H6 Propellane 1A1D3h
914 C5H8 Bicyclo[1.1.1]pentane   
915 C5H8 Ethenylcyclopropane 1A'Cs
916 C5H10 Cyclopentane 1AC1
917 CH2N4 1H-Tetrazole 1A'Cs
918 C3H3N2 imidazolyl radical 2B1C2v
919 C3H3N2- imidizolyl anion 1A1C2v
920 C4H4N pyrrolide radical 2A2C2v
921 C4H4N- pyrrolide anion 1A1C2v
922 C3H4N2 1H-Imidazole 1A'Cs
923 C3H4N2 2H-Imidazole 1A1C2v
924 C3H4N2 4H-Imidazole 1A'Cs
925 C4H5N Pyrrole 1A1C2v
926 C4H6N+ pyrrole, alpha-protonated 1A'Cs
927 C4H6N+ pyrrole, beta-protonated 1A'Cs
928 C4H6N+ pyrrole, protonated 1A1C2v
929 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
930 CH3CH2CH2CN Butanenitrile 1A'Cs
931 NH(C2H5)2 diethylamine 1A'Cs
932 C3O2 Carbon suboxide 1ΣGD∞h
933 B2O3 diboron trioxide   
934 B2O3 diboron trioxide   
935 MgCO3 Magnesium Carbonate 1A1C2v
936 BeCO3 Beryllium Carbonate 1A1C2v
937 HSO4- bisulfate anion 1A'Cs
938 CHOOCHO diformyl ether   
939 C3H3NO Isoxazole 1A'Cs
940 C3H3NO Oxazole 1A'Cs
941 C3H3NS Thiazole   
942 C4H4O Furan 1A1C2
943 CH3COCCH 3-butyn-2-one 1A'Cs
944 C4H4Se selenophene   
945 CH3OCH2CN Methoxyacetonitrile 1A'Cs
946 CH3OCH2CN Methoxyacetonitrile 1AC1
947 CH3SO2NH2 methanesulfonamide 1A'Cs
948 CH2CHSCHCH2 Divinyl sulfide   
949 CH3CH2COOH Propanoic Acid 1A'Cs
950 HCOOC2H5 Ethyl formate 1A'Cs
951 C2H6O2S Dimethyl sulfone 1A1C2v
952 C4H8S Thiophene, tetrahydro- 1AC1
953 C4H10O 1-Butanol 1A'Cs
954 C4H10O Ethoxy ethane 1A1C2v
955 C4H10O Methyl propyl ether 1AC1
956 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
957 C4H9SH 1-Butanethiol   
958 BrONO2 Bromine nitrate 1A'Cs
959 CF3Cl Methane, chlorotrifluoro- 1A1C3v
960 CF2Cl2 difluorodichloromethane 1A1C2v
961 TiF4 Titanium tetrafluoride 1A1Td
962 CF3Br Bromotrifluoromethane 1A1C3v
963 GeF4 Germanium tetrafluoride 1A1Td
964 CCl4 Carbon tetrachloride 1A1Td
965 CBrCl2F bromodichlorofluoromethane   
966 CBr2F2 Methane, dibromodifluoro- 1A'C2v
967 CBr2ClF dibromochlorofluoromethane   
968 CBr2Cl2 dibromodichloromethane 1A1C2v
969 CFBr3 fluorotribromomethane 1A1C3v
970 CBr3Cl tribromochloromethane 1A1C3v
971 CBr4 Carbon tetrabromide 1A1Td
972 SiBr4 Silicon tetrabromide 1A1Td
973 GeBr4 Germanium tetrabromide   
974 ClOF3 Chlorine trifluoride oxide 1A'Cs
975 SF4 Sulfur tetrafluoride 1A1C2v
976 SeF4 Selenium tetrafluoride   
977 SCl4 Sulfur tetrachloride   
978 CH2ClCCCl 1,3-dichloropropyne   
979 CHCl2CCH 3,3-dichloropropyne   
980 CHCl2CHO dichloroacetaldehyde   
981 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
982 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
983 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
984 SiH3CCl3 (trichloromethyl)silane 1A1C3v
985 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
986 CH2FCH2CH2F 1,3-difluoropropane   
987 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
988 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
989 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
990 C2H2N2O Furazan   
991 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
992 NH3BF3 Amminetrifluoroboron 1A1C3v
993 C6H2 hexatriyne 1ΣgD∞h
994 C6H6 Prismane   
995 C6H6 1,2,4,5-Hexatetraene 1AgC2h
996 C6H6 Benzene 1A1gD6h
997 C6H6 Benzvalene 1A1C2v
998 C6H6 Dewar Benzene   
999 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1000 C6H6 Trimethylenecycopropane 1A'D3h
1001 C6H7+ benzene, protonated 1A1C2v
1002 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1003 C6H10 1,5-Hexadiene 1AgC2
1004 C6H10 3-Hexyne 1A1C2v
1005 C6H12 (E)-hex-3-ene 1AGCi
1006 C6H12 (Z)-hex-3-ene 1AC2
1007 C6H12 2,3-dimethylbut-1-ene 1A'C2
1008 C6H12 hex-1-ene 1A'Cs
1009 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1010 C4H2N2 Fumaronitrile 1AgC2h
1011 C5H6N+ Pyridinium 1A1C2v
1012 MgSO4 Magnesium Sulfate 1A1C2v
1013 C3H2O3 vinylene carbonate   
1014 C2H2O4 Oxalic Acid 1AgC2h
1015 C2H4N2S2 Ethanedithioamide 1AGC2h
1016 C2H4CO3 Ethylene carbonate 1A1C2v
1017 C2H4CO3 Ethylene carbonate 1AC2
1018 C2H4O4 Formic acid dimer 1AGC2h
1019 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1020 C5H6O 2H-Pyran   
1021 C5H6O Pentadienal   
1022 C4H6O2 γ–Butyrolactone 1AC1
1023 C3H6O3 1,3,5-Trioxane 1A1C1
1024 C3H6S3 1,3,5-Trithiane 1A1C3v
1025 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1026 C5H8O Cyclopentanone 1AC2
1027 C5H8O Methyl cyclopropyl ketone 1A'Cs
1028 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1029 C4H8O2 Ethyl acetate 1A'Cs
1030 C5H10O 2-methylbutyraldehyde 1AC1
1031 C5H10O 3-Pentanone 1A1C2v
1032 C4F2 difluorobutadiyne   
1033 ClCOClCO Oxalyl chloride 1AGC2h
1034 B2Cl4 Diboron tetrachloride 1A1D2
1035 C2ClF3 Ethene, chlorotrifluoro-   
1036 CF2CCl2 difluorodichloroethylene 1A1C2v
1037 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1038 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1039 C2Br4 tetrabromoethene   
1040 CF3OF Trifluoromethylhypofluorite 1A'Cs
1041 SiF5- silicon pentafluoride anion   
1042 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1043 PF5 Phosphorus pentafluoride 1A1'D3h
1044 SF5+ pentafluoro sulfur cation 1A1'D3h
1045 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1046 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1047 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1048 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1049 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1050 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1051 CF3COOH trifluoroacetic acid 1A'Cs
1052 C4H3ClO Furan, 2-chloro 1A'Cs
1053 C4H3ClO Furan,3-chloro 1A'Cs
1054 C4H8O2 Butanoic acid 1AC1
1055 C6H5CH2 benzyl radical 2B1Cs
1056 C7H7 cycloheptatrienyl radical 2A2C2v
1057 C7H7+ cycloheptatrienyl cation 1A1'D7h
1058 CH(CN)3 tricyanomethane   
1059 HN=C=C(CN)2 Dicyanoketenimine   
1060 C5H4O2 furfural 1A'OCCO cis
1061 C5H4O2 furfural 1A'OCCO trans
1062 C6H6O 2,5-Cyclohexadienone 1A1C2v
1063 HO2CCHNH2CH2OH Serine 1AC1
1064 C5H8O2 Acetylacetone   
1065 C7H10 Norbornene   
1066 C6H12O Oxepane   
1067 F2CCCF2 tetrafluoroallene   
1068 CF3COO- trifluoro acetate anion 1A'Cs
1069 CF3COF trifluoroacetyl fluoride 1A'Cs
1070 PF6 Hexafluorophosphate neutral 2B2C2v
1071 PF6- Hexafluorophosphate ion 1A1GOh
1072 SF6 Sulfur Hexafluoride 1A1GOh
1073 SeF6 Selenium hexafluoride 1A1GOh
1074 SF5Cl sulfur chloropentafluoride 1A1C4v
1075 CF3CHF2 pentafluoroethane 1A'Cs
1076 C8H6 Calicene 1A1C2v
1077 C8H8 cubane 1A1GOh
1078 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1079 C8H16 cyclooctane 1A1D4d
1080 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1081 C6H12N2 Triethylenediamine 1A1D3
1082 S4N4 Tetrasulfur tetranitride   
1083 C6H5CHO benzaldehyde 1A'Cs
1084 C5H9NO2 Proline 1AC1
1085 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1086 C2Cl6 hexachloroethane 1A1gD3d
1087 C6H4F2 1,4-difluorobenzene 1AgD2h
1088 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1089 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1090 C6H4Cl2 1,4-dichlorobenzene   
1091 C6H5NO nitrosobenzene 1A'Cs
1092 C9H20 Nonane 1A1C2v
1093 C(CN)4 tetracyanomethane 1A1Td
1094 C3H3N3O3 cyanuric acid 1A1'D3h
1095 C3F6 hexafluoropropene   
1096 C6H3F3 Benzene trifluoride 123 1A1C2v
1097 C8H18O 1-Octanol   
1098 C10H8 Azulene 1A1C2v
1099 C10H8 naphthalene 1AgD2h
1100 C10H10 bullvalene   
1101 C10H22 Decane 1AGC2h
1102 B12H12-- Dodecahydrododecaborate(2-)   
1103 C12H8 biphenylene 1AgD2h
1104 C6H12O6 Inositol 1A1GD3d
1105 S2F10 disulphur decafluoride   
1106 C13H10 Fluorene   
1107 C14H14 Bibenzyl 1AC2
1108 C12H10N2 azobenzene 1AGC2h
1109 C6H5COC6H5 benzophenone 1AC2
1110 C19H16 Triphenylmethane 1AC3
1111 C24H12 Coronene 1A1GD6h

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H+ Hydrogen atom cation h+  
5 D2 Deuterium diatomic d2  
6 HD Deuterium hydride hd  
7 H3+ hydrogen trimer cation h3+  
8 He- Helium atom anion he-  
9 HeH+ Helium hydride cation heh+  
10 Li+ Lithium atom cation li+  
11 Na- Sodium atom anion na-  
12 Na+ Sodium atom cation na+  
13 K- Potassium atom anion k-  
14 K+ Potassium atom cation k+  
15 Cu Copper atom cu  
16 Cu- Copper atom anion cu-  
17 Cu+ Copper atom cation cu+  
18 NaH sodium hydride nah  
19 CuH Copper monohydride cuh  
20 Be- Beryllium atom anion be-  
21 Mg- Magnesium atom anion mg-  
22 Mg+ Magnesium atom cation mg+  
23 Ca- Calcium atom anion ca-  
24 Ca+ Calcium atom cation ca+  
25 Zn- Zinc atom anion zn-  
26 Zn+ Zinc atom cation zn+  
27 BeH- berylium monohydride anion beh-  
28 BeH+ beryllium monohydride cation beh+  
29 MgH- magnesium monohydride anion mgh-  
30 MgH+ magnesium monohydride cation mgh+  
31 CaH+ Calcium monohydride cation cah+  
32 ZnH Zinc monohydride znh  
33 BeH2 beryllium dihydride beh2  
34 CaH2 Calcium Hydride cah2  
35 ZnH2 Zinc hydride znh2  
36 B- Boron atom anion b-  
37 B+ Boron atom cation b+  
38 AlH aluminum monohydride alh  
39 BH2+ Boron dihydride cation bh2+  
40 AlH2- aluminum dihydride anion alh2-  
41 AlH2+ aluminum dihydride cation alh2+  
42 BH3 boron trihydride bh3  
43 BH3- boron trihydride anion bh3-  
44 GaH3 Gallium trihydride gah3  
45 AlH4- Aluminum tetrahydride anion alh4-  
46 C- Carbon atom anion c-  
47 C+ Carbon atom cation c+  
48 Si+ Silicon atom cation si+  
49 Ti- Titanium atom anion ti-  
50 Ti+ Titanium atom cation ti+  
51 Sn Tin atom sn  
52 Sn+ Tin cation sn+  
53 CH+ Methylidyne cation ch+  
54 SiH2 silicon dihydride sih2  
55 SiH2- silicon dihydride anion sih2-  
56 SiH2+ silicon dihydride cation sih2+  
57 SiH3- Silyl anion sih3-  
58 CD4 methane-d4 cd4  
59 CH2D2 methane-d2 ch2d2  
60 CH3D methane-d ch3d  
61 CHD3 methane-d3 chd3  
62 SiH4+ Silane cation sih4+  
63 SnH4 Stannane snh4  
64 N- Nitrogen atom anion n-  
65 N+ Nitrogen atom cation n+  
66 P- Phosphorus atom anion p-  
67 P+ Phosphorus atom cation p+  
68 Sb Antimony atom sb  
69 SbH Antimony monohydride sbh  
70 NH2- amino anion nh2-  
71 PH2- Phosphino anion ph2-  
72 PH2+ Phosphino cation ph2+  
73 AsH2+ Arsenic dihydride cation ash2+  
74 ND3 Ammonia-d3 nd3  
75 SbH3 Stibine sbh3  
76 O- Oxygen atom anion o-  
77 O+ Oxygen atom cation o+  
78 Cr Chromium atom cr  
79 Te Tellurium atom te  
80 Te+ Tellurium atom cation te+  
81 TeH Telluryl radical teh  
82 D2O Deuterium oxide d2o  
83 D2S Hydrogen sulfide-d2 d2s  
84 H2Te Hydrogen Telluride h2te  
85 Mn Manganese atom mn  
86 I Iodine atom iodine  
87 I- Iodine atom anion iodine-  
88 I+ Iodine atom cation iodine+  
89 DF Hydrofluoric acid-d df  
90 DCl Hydrochloric acid-d dcl  
91 HI Hydrogen iodide hi  
92 HI+ Hydrogen iodide cation hi+  
93 H2F+ dihydrogen fluoride cation h2f+  
94 H2I+ Iodonium h2i+  
95 Ne- Neon atom anion ne-  
96 Ar Argon atom ar  
97 Ar- Argon atom anion ar-  
98 Ar+ Argon atom cation ar+  
99 Xe Xenon atom xe  
100 NeH+ neon hydrogen cation neh+  
101 XeH+ Xenon, protonated xeh+  
102 Co Cobalt atom cobalt  
103 Ni Nickel atom ni  
104 Li2 Lithium diatomic li2  
105 LiK Lithium Potassium lik  
106 NaK Sodium Potassium nak  
107 K2 Potassium diatomic k2  
108 Cu2 Copper diatomic cu2  
109 Mg2 Magnesium diatomic mg2  
110 Ca2 Calcium diatomic ca2  
111 Al2 Aluminum diatomic al2  
112 LiBH4 Lithium borohydride libh4  
113 C2H+ Ethynyl cation c2h+  
114 ZnCH2 Zinc methylene znch2  
115 CCH2 vinylidene vinylidene  
116 CuCH3 monomethyl copper cuch3  
117 ZnCH3 Zinc monomethyl znch3  
118 CH2SiH2 silaethylene ch2sih2  
119 C2H5+ Ethyl cation c2h5+  
120 CH3SiH3 methyl silane ch3sih3  
121 GeH3CH3 methyl germane geh3ch3  
122 C2H7+ Ethane, protonated c2h7+  
123 LiN+ Lithium Nitride cation lin+  
124 BeN- Beryllium mononitride anion ben-  
125 CN+ Cyano cation cn+  
126 CP Carbon monophosphide cp  
127 CP- carbon monophosphide anion cp-  
128 CP+ carbon monophosphide cation cp+  
129 SiN Silicon nitride sin  
130 SiN- silicon mononitride anion sin-  
131 SiN+ silicon mononitride cation sin+  
132 SiP- Silicon monophosphide anion sip-  
133 SiP+ Silicon monophosphide cation sip+  
134 TiN Titanium mononitride tin  
135 AsN Arsenic mononitride asn  
136 AsP Arsenic monophosphide asp  
137 SbN Antimony nitride sbn  
138 As2 Arsenic diatomic as2  
139 HNC hydrogen isocyanide hnc  
140 HCN- Hydrogen cyanide anion hcn-  
141 HCP Phosphaethyne hcp  
142 HPO Hydrogen phosphorus oxide hpo  
143 CNH2+ N-protonated hydrogen isocyanide cnh2+  
144 H2CN+ hydrocyanonium cation h2cn+  
145 HCNH+ N-protonated HCN hcnh+  
146 P2H4 Diphosphine p2h4  
147 CH3PH2 Methyl phosphine ch3ph2  
148 CH3NH3+ protonated methylamine ch3nh3+  
149 LiO- lithium oxide anion lio-  
150 NaO- sodium oxide anion nao-  
151 CuO Copper Monoxide cuo  
152 BeO beryllium oxide beo  
153 BeS beryllium sulfide bes  
154 MgO magnesium oxide mgo  
155 MgS magnesium sulfide mgs  
156 ZnO zinc monoxide zno  
157 ZnS Zinc sulfide zns  
158 BO- boron monoxide anion bo-  
159 AlO- Aluminum monoxide anion alo-  
160 AlO+ aluminum monoxide cation alo+  
161 BS- boron monosulfide anion bs-  
162 BS+ boron monosulfide cation bs+  
163 AlS- aluminum monosulfide anion als-  
164 AlS+ aluminum monosulfide cation als+  
165 BO+ boron monoxide cation bo+  
166 CS carbon monosulfide cs  
167 CS- carbon monosulfide anion cs-  
168 CS+ carbon monosulfide cation cs+  
169 SiO- silicon monoxide anion sio-  
170 SiO+ silicon monoxide cation sio+  
171 SiS- silicon monosulfide anion sis-  
172 SiS+ silicon monosulfide cation sis+  
173 CSe- Carbon monoselenide anion cse-  
174 CSe+ Carbon monoselenide cation cse+  
175 NS+ nitrogen sulfide cation ns+  
176 PO+ phosphorus monoxide cation po+  
177 PS+ phosphorus monosulfide cation ps+  
178 AsO Arsenic monoxide aso  
179 SO- sulfur monoxide anion so-  
180 TeO Tellurium monoxide teo  
181 Te2 Tellurium diatomic te2  
182 NaOH sodium hydroxide naoh  
183 HCS- Thioformyl anion hcs-  
184 HCS+ Thioformyl cation hcs+  
185 HNS Sulfur imide hns  
186 HO2- Hydroperoxy anion ho2-  
187 HOCH hydroxycarbene hoch  
188 NH3O Ammonia Oxide nh3o  
189 H2POH Phosphinous acid h2poh  
190 H3PO Phosphine oxide h3po  
191 H3O2+ hydrogen peroxide, protonated h3o2+  
192 CH3SeH Methane selenol ch3seh  
193 CH3OH2+ Methanol, protonated ch3oh2+  
194 H2ONH3 Water Ammonia Dimer h2onh3  
195 KF Potassium Fluoride kf  
196 KCl Potassium Chloride kcl  
197 CuF Copper monofluoride cuf  
198 CuCl Copper monochloride cucl  
199 NaBr Sodium Bromide nabr  
200 KBr Potassium Bromide kbr  
201 LiI Lithium Iodide lii  
202 NaI Sodium Iodide nai  
203 KI Potassium Iodide ki  
204 BeF- Beryllium monofluoride anion bef-  
205 BeF+ Beryllium monofluoride cation bef+  
206 MgF- magnesium fluoride anion mgf-  
207 MgCl- magnesium monochloride anion mgcl-  
208 MgCl+ magnesium monochloride cation mgcl+  
209 ZnF- Zinc monofluoride anion znf-  
210 ZnF+ Zinc monofluoride cation znf+  
211 ZnCl Zinc monochloride zncl  
212 BeCl- beryllium monochloride anion becl-  
213 BeCl+ beryllium monochloride cation becl+  
214 BCl boron monochloride bcl  
215 BBr Boron monobromide bbr  
216 AlI Aluminum monoiodide ali  
217 CF+ carbon monofluoride cation cf+  
218 CCl+ carbon monochloride cation ccl+  
219 SiCl+ silicon monochloride cation sicl+  
220 SbF Antimony monofluoride sbf  
221 SbCl Antimony monochloride sbcl  
222 FO- flourine oxide anion fo-  
223 ClO- chlorine monoxide anion clo-  
224 SF- sulfur monofluoride anion sf-  
225 SCl- sulfur monochloride anion scl-  
226 BrO- Bromine monoxide anion bro-  
227 IO Iodine monoxide io  
228 ClF- clorine monofluoride anion clf-  
229 IF Iodine monofluoride if  
230 ICl Iodine monochloride icl  
231 IBr Iodine monobromide ibr  
232 I2 Iodine diatomic i2  
233 I2+ Iodine diatomic cation i2+  
234 HCCl Chloromethylene hccl  
235 CHBr bromomethylene chbr  
236 DOCl Hypochlorous acid-d docl  
237 HOI Hypoiodous acid hoi  
238 FHF Hydrogen difluoride fhf  
239 FHF- Hydrogen difluoride anion fhf-  
240 NH2F monofluoroamine nh2f  
241 H2F2 Hydrogen fluoride dimer h2f2  
242 CD3Cl methyl chloride d3 cd3cl  
243 CH3I methyl iodide ch3i  
244 SiH3I Silyl Iodide sih3i  
245 Ne2 Neon diatomic ne2  
246 C3H3- Propargyl anion c3h3-  
247 C3H3+ cyclopropenyl cation cpr+  
248 C3H3+ Propargyl cation c3h3+  
249 C3H5+ Allyl cation allyl+  
250 Zn(CH3)2 dimethyl zinc dmz  
251 SiH2(CH3)2 dimethylsilane dms  
252 CuCN Copper cyanide cucn  
253 CN2 3H-Diazirin-3-ylidene cn2  
254 N3- azide anion n3-  
255 HCNN diazomethyl radical hcnn  
256 CH2N2 diazirine ch2n2  
257 CH2NN diazomethane ch2nn  
258 CH3NC methyl isocyanide ch3nc  
259 NHCHNH2 aminomethanimine cn2h4  
260 C2H5N Aziridine c2h5n  
261 CH2CHNH2 aminoethene aminoethene  
262 CH2NCH3 N-methylmethanimine nmm  
263 CH3CHNH ethanimine ethanimine  
264 NH2BHNH2 diaminoborane nh2bhnh2  
265 NH2CH2NH2 diaminomethane nh2ch2nh2  
266 CH3NHCH3 Dimethylamine ch3nhch3  
267 NH2CH2NH3+ diaminoethane, protonated pdam  
268 CNO- fulminate cno-  
269 NCO- cyanate nco-  
270 SCN- thiocyanide anion scn-  
271 BO2- Boron dioxide anion bo2-  
272 BO2+ Boron dioxide cation bo2+  
273 NNS Nitrogen sulfide nns  
274 PPO Phosphorus oxide phosphide ppo  
275 CO2- Carbon dioxide anion co2-  
276 OCS+ Carbonyl sulfide cation cos+  
277 SiO2 silicon dioxide sio2  
278 CS2+ Carbon disulfide cation cs2+  
279 GeS2 Germanium disulfide ges2  
280 SCTe Carbon sulfide Telluride scte  
281 NO2- Nitrogen dioxide anion no2-  
282 PO2- Phosphorus dioxide anion po2-  
283 PO2+ Phosphorus dioxide cation po2+  
284 SO2- Sulfur dioxide anion so2-  
285 SO2+ Sulfur dioxide cation so2+  
286 TeO2 Tellurium Dioxide teo2  
287 CS2H+ Carbon disulfide, protonated cs2h+  
288 HNCO Isocyanic acid hnco  
289 HOCN cyanic acid hocn  
290 HCO2- formate anion hco2-  
291 HNNO nitrosoazane hnno  
292 HOCO+ Hydrocarboxyl cation hoco+  
293 HNO2 Nitrous acid hno2  
294 HCCOH ethynol hccoh  
295 Mg(OH)2 Magnesium dihydroxide h2mgo2  
296 CH2O2 Dioxirane diox  
297 H2O3 Hydrogen trioxide h2o3  
298 NaOCH3 Sodium methoxide naoch3  
299 CH2CHO Vinyloxy radical ch2cho  
300 CH3CO- Acetyl anion ch3co-  
301 CH3CO+ acetyl cation ch3co+  
302 CH2OOH CH2OOH radical ch2ooh  
303 CH3OO- methylperoxy anion ch3oo-  
304 CH3OO+ methylperoxy cation ch3oo+  
305 CH2CHOH ethenol ch2choh  
306 H2CONH2+ protonated formamide h2conh2+  
307 NH3CHO+ Formamide, N-Protonated nh3cho+  
308 CH2(OH)2 methanediol ch2o2h2  
309 CH3OOH Methyl peroxide ch3ooh  
310 H2OH2CO water formaldehyde dimer h2oh2co  
311 CH3OHH2O methanol water dimer ch3ohh2o  
312 H2OCH3OH water methanol dimer h2och3oh  
313 ZnF2 Zinc difluoride znf2  
314 FCN Cyanogen fluoride fcn  
315 ClCN chlorocyanogen clcn  
316 ICN Cyanogen iodide icn  
317 BeF2 Beryllium fluoride bef2  
318 MgF2 Magnesium fluoride mgf2  
319 BeCl2 Beryllium chloride becl2  
320 MgCl2 Magnesium dichloride mgcl2  
321 CaCl2 Calcium Chloride cacl2  
322 ZnCl2 Zinc dichloride zncl2  
323 CaF2 Calcium difluoride caf2  
324 BrNO Nitrosyl bromide brno  
325 INO Nitrosyl iodide ino  
326 CCl2 dichloromethylene ccl2  
327 CCl2- dichloromethylene anion ccl2-  
328 SiCl2 Dichlorosilylene sicl2  
329 GeF2 Germanium difluoride gef2  
330 ClOO+ chloroperoxy cation cloo+  
331 OClO+ Chlorine dioxide cation oclo+  
332 ClS2 Sulfur chloride cls2  
333 NF2+ Difluoroamino cation nf2+  
334 F2O Difluorine monoxide f2o  
335 Cl2O Dichlorine monoxide cl2o  
336 SCl2 Sulfur dichloride scl2  
337 BrOCl Bromine hypochlorite brocl  
338 BrOBr Bromine oxide brobr  
339 F3- trifluoride anion f3-  
340 Cl3- trichloride anion cl3-  
341 I3- triiodide i3-  
342 HFCO formyl fluoride hfco  
343 COHCl Formyl chloride cohcl  
344 COHBr Formyl bromide cohbr  
345 BHF2 Difluoroborane bhf2  
346 BHCl2 Borane, dichloro- bhcl2  
347 HOClO Chlorous acid hoclo  
348 CH2FCl fluorochloromethane ch2fcl  
349 CH2FI fluoroiodomethane ch2fi  
350 CH2ClI chloroiodomethane ch2cli  
351 CH2BrI bromoiodomethane ch2bri  
352 CH2I2 Diiodomethane ch2i2  
353 C2H3Cl Ethene, chloro- ch2chcl  
354 C2H3Br vinyl bromide c2h3br  
355 C2H3I Vinyl iodide c2h3i  
356 CH3OCl methyl hypochlorite ch3ocl  
357 C2H5F fluoroethane c2h5f  
358 CH3CH2Cl Ethyl chloride c2h5cl  
359 CH3SiFH2 fluoromethylsilane ch3sifh2  
360 C2H5I Ethyl iodide c2h5i  
361 KrF2 Krypton difluoride krf2  
362 XeF2 Xenon difluoride xef2  
363 C2H3CCH 1-Buten-3-yne c2h3cch  
364 C4H4 cyclobutadiene cbd  
365 H2CCCCH2 Butatriene h2cccch2  
366 C4H6 Cyclobutene c822355  
367 C4H6 Methylenecyclopropane c6142730  
368 CH2CCHCH3 1,2-Butadiene butad12  
369 CH2CHCHCH2 1,3-Butadiene c106990  
370 CH3CCCH3 2-Butyne c503173  
371 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
372 CH3CHCHCH3 2-Butene, (E)- bute2e  
373 CH3CHCHCH3 2-Butene, (Z)- bute2z  
374 B(CH3)3 trimethylborane bme3  
375 Al(CH3)3 trimethyl aluminum tma  
376 CH2CH(CH3)2 Isobutyl radical isobutyl  
377 SiH(CH3)3 trimethylsilane trimsi  
378 P4 Phosphorus tetramer p4  
379 HCCCN Cyanoacetylene hcccn  
380 C3H3N acrylonitrile ch2chcn  
381 CH5N3 Guanidine guanidine  
382 CH6N3+ guanidinium ch6n3+  
383 C3H7N Cyclopropylamine cpram  
384 C3H7N Azetidine azet  
385 C2H8N2 Ethylenediamine ethdiam  
386 CH3NHNHCH3 dimethyl hydrazine dmh  
387 CH3CH(NH2)CH3 2-Propanamine pram2  
388 N(CH3)3 Trimethylamine trimeam  
389 As(CH3)3 trimethyl arsine tmas  
390 Li2O2 dilithium dioxide li2o2  
391 B2O2 Diboron dioxide b2o2  
392 CO3-- carbonate co3--  
393 NO3+ nitrogen trioxide cation no3+  
394 SO3- Sulfur trioxide anion so3-  
395 SO3+ Sulfur trioxide cation so3+  
396 SeO3 selenium trioxide seo3  
397 TeO3 Tellurium trioxide teo3  
398 HCO3- bicarbonate anion hco3-  
399 C2H2CO cyclopropenone c2h2co  
400 HCCCHO 2-propynal hcccho  
401 H2CO3 Carbonic acid h2co3  
402 H2CS3 thiocarbonic acid h2cs3  
403 H2NO3+ Nitric Acid, Protonated h2no3+  
404 CH3COO- acetate anion ch3coo-  
405 CH3ONO Methyl nitrite ch3ono  
406 H3BO3 Boric acid h3bo3  
407 H3CO3+ carbonic acid, protonated h3co3+  
408 C3H4O 2-Propyn-1-ol c107197  
409 C3H4O allenol c9000071  
410 C3H4O Methylketene c6004440  
411 NH2CSNH2 Thiourea thiourea  
412 C2H4O2 1,3-dioxetane c2h4o2  
413 CH3COOH Acetic acid ch3cooh  
414 CH3OCHO methyl formate ch3ocho  
415 CHOCH2OH hydroxy acetaldehyde haa  
416 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
417 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
418 HCOOHH2O Formic acid water dimer hcoohh2o  
419 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
420 CH3CONH2 Acetamide acetamide  
421 C3H6O Propylene oxide prox  
422 C3H6S Thietane thietane  
423 C3H6S Thiirane, methyl- methiirane  
424 CH3CSCH3 Thioacetone ch3csch3  
425 C2H6O2 1,2-Ethanediol ethdiol  
426 CH3OOCH3 dimethylperoxide dmp  
427 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
428 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
429 CH3COHCH3+ acetone, protonated acetoneh+  
430 CH3CHOHCH3 Isopropyl alcohol isoproh  
431 C3H7SH 1-Propanethiol prsh  
432 CH3CHSHCH3 2-Propanethiol isoprsh  
433 CH3SCH2CH3 Ethane, (methylthio)- etsme  
434 H2OCH3OCH3 water dimethylether dimer h2och3och3  
435 Na2F2 Sodium Fluoride Dimer na2f2  
436 Na2Cl2 Disodium dichloride na2cl2  
437 C2F2 difluoroacetylene c2f2  
438 C2Cl2 dichloroacetylene c2cl2  
439 ClNO2 Nitryl chloride clno2  
440 BrONO Bromine nitrite brono  
441 N2F2 (Z)-Difluorodiazene n2f2_z  
442 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
443 COFCl Carbonic chloride fluoride cofcl  
444 CCl2O Phosgene cl2co  
445 Cl2CS Thiophosgene cl2cs  
446 COBr2 Carbonic dibromide cobr2  
447 BF3 Borane, trifluoro- bf3  
448 BF3- Borane, trifluoro- anion bf3-  
449 AlF3 Aluminum trifluoride alf3  
450 AlF2Cl Aluminum chloride difluoride alclf2  
451 AlFCl2 Aluminum dichloride fluoride alcl2f  
452 AlCl3 Aluminum trichloride alcl3  
453 BBr3 Boron tribromide bbr3  
454 AlBr3 Aluminum Bromide albr3  
455 ClO3 Chlorine trioxide clo3  
456 ClO3- chlorate anion clo3-  
457 BrO3- Bromate anion bro3-  
458 CCl3 Trichloromethyl radical ccl3  
459 CCl3- Trichloromethyl anion ccl3-  
460 CCl3+ Trichloromethyl cation ccl3+  
461 SiCl3+ trichlorosilyl cation sicl3+  
462 FOOF Perfluoroperoxide foof  
463 F2SO Thionyl Fluoride f2so  
464 FSSF Difluorodisulfane fssf  
465 SOCl2 thionyl chloride socl2  
466 SeOCl2 selenium oxychloride seocl2  
467 PF3 Phosphorus trifluoride pf3  
468 AsF3 Arsenic trifluoride asf3  
469 PCl3 Phosphorus trichloride pcl3  
470 SbF3 Antimony Trifluoride sbf3  
471 SbCl3 Antimony Trichloride sbcl3  
472 PBr3 Phosphorus tribromide pbr3  
473 AsBr3 Arsenic tribromide asbr3  
474 NI3 Nitrogen triiodide ni3  
475 PI3 Phosphorus triiodide pi3  
476 ClSSCl Disulfur dichloride s2cl2  
477 BrF3 Bromine trifluoride brf3  
478 IF3 iodone trifluoride if3  
479 CHF2Cl difluorochloromethane chf2cl  
480 CHFCl2 fluorodichloromethane chfcl2  
481 CDCl3 trichloromethane-d cdcl3  
482 SiHCl3 Trichlorosilane sihcl3  
483 CHF2I difluoroiodomethane chf2i  
484 CHFClI fluorochloroiodomethane chfcli  
485 CHCl2I dichloroiodomethane chcl2i  
486 CHClBr2 Methane, dibromochloro- chclbr2  
487 CHBr3 bromoform chbr3  
488 CHI3 Iodoform chi3  
489 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
490 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
491 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
492 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
493 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
494 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
495 C2H2Br2 1,1-dibromoethene c2h2br2  
496 CH2FCHO Fluoroacetaldehyde ch2fcho  
497 CH3COF Acetyl fluoride ch3cof  
498 CH3COCl Acetyl Chloride ch3cocl  
499 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
500 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
501 CH2CFCH3 2-fluoropropene 2fpro  
502 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
503 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
504 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
505 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
506 CH3CH2CH2Br n-propyl bromide prbr  
507 CH3CHBrCH3 i-propyl bromide iprbr  
508 C3H9O+ trimethyl oxonium cation c3h9o+  
509 C5H5- cylopentadienyl anion c5h5-  
510 C5H6 1,3-Cyclopentadiene c542927  
511 C5H6 1-Buten-3-yne, 2-methyl- c78808  
512 C5H6 3-Penten-1-yne, (E)- c2004695  
513 C5H6 3-Penten-1-yne, (Z)- c1574409  
514 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
515 C5H6 Cyclopropylacetylene c6746947  
516 C5H7 cyclopentenyl radical cpyl  
517 C5H8 1,2-Butadiene, 3-methyl- c598254  
518 C5H8 1,2-Pentadiene c591957  
519 C5H8 1,3-Butadiene, 2-methyl- c78795  
520 C5H8 1,3-Pentadiene, (E)- c2004708  
521 C5H8 1,3-Pentadiene, (Z)- c1574410  
522 C5H8 1,4-Pentadiene c591935  
523 C5H8 1-pentyne a1pentyne  
524 C5H8 2,3-Pentadiene c591968  
525 C5H8 Cyclobutane, methylene- c1120565  
526 C5H8 Cyclopentene c142290  
527 CH3CCCH2CH3 2-Pentyne 2pentyne  
528 C5H10 1-Butene, 2-methyl- c563462  
529 C5H10 2-Butene, 2-methyl- c513359  
530 C5H10 2-Pentene, (E)- c646048  
531 C5H10 2-Pentene, (Z)- c627203  
532 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
533 CH2CHCH2CH2CH3 1-pentene pentene  
534 C5H12 Butane, 2-methyl- buta2  
535 C5H12 Pentane pentane  
536 C5H12 Propane, 2,2-dimethyl- neopentane  
537 Si(CH3)4 tetramethylsilane tms  
538 N2O3 Dinitrogen trioxide n2o3  
539 C3H2N2 Malononitrile c3h2n2  
540 C2H3N3 1H-1,2,4-Triazole c288880  
541 C3H4N2 1H-Pyrazole 1hpyraz  
542 C4H5N (E)-2-Butenenitrile c627269  
543 C4H5N (Z)-2-Butenenitrile c1190767  
544 C4H5N 2H-pyrrole pyrrole2  
545 C4H5N 3H-pyrrole pyrrole3  
546 C4H5N Cyclopropanecarbonitrile c5500210  
547 CH2CHCH2CN Allylcyanide ch2chch2cn  
548 C3H6N2 3-Aminopropionitrile c151188  
549 C5H8 Bicyclo[2.1.0]pentane c185944  
550 C5H8 Spiropentane c157404  
551 C4H9N Cyclobutylamine cbam  
552 C4H9N Pyrrolidine pyrrolidine  
553 C3H10N2 1,2-Diaminopropane diampr12  
554 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
555 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
556 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
557 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
558 NC4H12+ tetramethyl ammonium cation nc4h12+  
559 CaCO3 Calcium Carbonate caco3  
560 ONONO Nitrosyl nitrite onono  
561 PO4--- phosphate po4---  
562 SO4-- sulfate so4--  
563 HOONO2 peroxy nitric acid hoono2  
564 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
565 C3H2O2 Propiolic acid c3h2o2  
566 CHOCOOH oxo acetic acid oaa  
567 H2SO4 Sulfuric acid h2so4  
568 H2SeO4 Selenic acid h2seo4  
569 CH3C(O)OO acetyl peroxy radical ch3coo2  
570 CH3NO3 Methyl nitrate ch3no3  
571 H3PO4 Phosphoric Acid h3po4  
572 C4H4S Thiophene furans  
573 C3H4O2 β–Propiolactone beta  
574 C3H4O2 2-Propenoic acid propenoic2  
575 C3H4O2 Methyl glyoxal megly  
576 C3H4O2 propanedial propanedial  
577 C3H4O2 propenalol propenalol  
578 HOCHCCHOH allenediol aldiol  
579 C2H4O3 1,2,3-trioxolane c2h4o3  
580 C2H4O3 trioxolane124 triox  
581 HOCH2COOH Hydroxyacetic acid hac  
582 CH2CHCONH2 Acrylamide c79061  
583 CH5N3S Hydrazinecarbothioamide c79196  
584 H2NCH2COOH Glycine glycine  
585 C4H6O cis-2-butenal butenal2c  
586 C4H6O Cyclobutanone cbutone  
587 C4H6O Furan, 2,3-dihydro- furan23h  
588 C4H6O Furan, 2,5-dihydro- furan25h  
589 CH2CHOCHCH2 Vinyl ether vinylether  
590 CHOCHCHCH3 2-Butenal butenal2  
591 C4H6S Thiophene, 2,3-dihydro- thiop23h  
592 C4H6S Thiophene, 2,5-dihydro- thiop25h  
593 C2H6N2O Urea, methyl- c598505  
594 C3H6O2 1,3-Dioxolane dioxolane  
595 CH3COOCH3 methyl acetate aame  
596 CH3SSSCH3 dimethyl trisulfide c2h6s3  
597 C3H7NO dimethylformamide dmf  
598 C3H7NO Propanamide propanam  
599 C2H3OC2H5 Ethene, ethoxy- c109922  
600 C4H8O Cyclobutanol c2919235  
601 C4H8O Furan, tetrahydro- thf  
602 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
603 CH3COCH2CH3 2-Butanone buta2one  
604 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
605 CHOCH2CH2CH3 Butanal butanal  
606 C3H8O2 1,3-Propanediol c504632  
607 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
608 C3H8O2 Methane, dimethoxy- c109875  
609 C3H8O2 Propylene glycol c57556  
610 C3H8S2 1,3-Propanedithiol c109808  
611 C4H10O 1-Propanol, 2-methyl- c78831  
612 C4H10O 2-Butanol, (.+/-.)- butanol2  
613 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
614 C4H10O Propane, 2-methoxy- c598538  
615 C4H10O+ 1-Butanol cation butanol1+  
616 C2H5SC2H5 Diethyl sulfide etset  
617 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
618 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
619 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
620 FNO3 Fluorine nitrate fno3  
621 ClONO2 Chlorine nitrate clono2  
622 TiCl4 Titanium tetrachloride ticl4  
623 ClO4- perchlorate anion clo4-  
624 BF4- tetrafluoroboron anion bf4-  
625 ClFO3 Perchloryl fluoride clfo3  
626 SO2F2 Sulfuryl fluoride so2f2  
627 SO2Cl2 Sulfuryl chloride so2cl2  
628 F3NO Nitrogen trifluoride oxide f3no  
629 F3PO Phosphoryl fluoride pf3o  
630 Cl3PO Phosphoryl chloride pcl3o  
631 CF4 Carbon tetrafluoride cf4  
632 SiF4 Silicon tetrafluoride sif4  
633 CFCl3 Trichloromonofluoromethane cfcl3  
634 CCl4+ Carbon tetrachloride cation ccl4+  
635 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
636 SiCl4 Silane, tetrachloro- sicl4  
637 CF3I trifluoroiodomethane cf3i  
638 CBrCl3 Methane, bromotrichloro- cbrcl3  
639 GeCl4 Germanium Tetrachloride gecl4  
640 CCl3I trichloroiodomethane ccl3i  
641 CFClBrI fluorochlorobromoiodomethane cfclbri  
642 CF2I2 difluorodiiodomethane cf2i2  
643 CCl2I2 dichlorodiiodomethane ccl2i2  
644 CBr3I tribromoiododmethane cbr3i  
645 CI4 tetraiodomethane ci4  
646 SiI4 silicon tetraiodide sii4  
647 C2HF3 Trifluoroethylene c2hf3  
648 C2HF3+ Trifluoroethylene cation c2hf3+  
649 CHClCCl2 Trichloroethylene chclccl2  
650 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
651 HClO4 perchloric acid hclo4  
652 HSO3F Fluorosulfonic acid hso3f  
653 CF3OH trifluoromethanol cf3oh  
654 CHClCCHCl 1,3-dichloroallene chclcchcl  
655 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
656 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
657 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
658 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
659 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
660 SiCl3CH3 methyltrichlorosilane sicl3ch3  
661 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
662 NH3BCl3 Amminetrichloroboron nh3bcl3  
663 C3H5ClO Oxirane, (chloromethyl)- c106898  
664 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
665 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
666 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
667 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
668 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
669 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
670 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
671 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
672 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
673 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
674 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
675 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
676 C4H9F 1-fluorobutane butaf1  
677 CH3CHFCH2CH3 2-fluorobutane butaf2  
678 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
679 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
680 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
681 XeF4 Xenon tetrafluoride xef4  
682 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
683 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
684 C6H4 Benzyne benzyne  
685 C6H5- phenyl anion phenyl-  
686 C6H6 2,4-Hexadiyne hexadiyne  
687 C6H6 3,4-Dimethylenecyclobutene cb34m  
688 C6H6+ Benzene cation c6h6+  
689 C6H8 (E)-hexa-1,3,5-triene c821078  
690 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
691 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
692 C6H8 1,3-Cyclohexadiene cyhexadiene13  
693 C6H8 1,4-Cyclohexadiene cyhexadiene14  
694 C6H8 3-Methylenecyclopentene c930267  
695 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
696 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
697 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
698 C6H10 1,3-Hexadiene, (E)- hexdi13e  
699 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
700 C6H10 1,4-Hexadiene, (E)- hexdi14t  
701 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
702 C6H10 1-Butyne, 3,3-dimethyl- c917920  
703 C6H10 1-Hexyne hexyne1  
704 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
705 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
706 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
707 C6H10 2-Hexyne c764352  
708 C6H10 cyclohexene cyclohexene  
709 C6H10 Cyclopentene, 1-methyl- c693890  
710 C6H10 Cyclopentene, 3-methyl- c1120623  
711 C6H10 Cyclopentene, 4-methyl- c1759815  
712 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
713 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
714 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
715 C6H12 (E)-2-Hexene e2hexene  
716 C6H12 (E)-3-methylpent-2-ene c616126  
717 C6H12 (Z)-3-methylpent-2-ene c922623  
718 C6H12 (Z)-hex-2-ene z2hexene  
719 C6H12 2,3-dimethyl-but-2-ene tmeet  
720 C6H12 3-methylenepentane c760214  
721 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
722 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
723 C6H12 Cyclohexane cyclohexane  
724 C6H12 Cyclopentane, methyl- c96377  
725 C6H12 Ethylcyclobutane c4806615  
726 C6H14 Butane, 2,2-dimethyl- buta22  
727 C6H14 Butane, 2,3-dimethyl- buta23  
728 C6H14 Hexane hexane  
729 C6H14 Pentane, 2-methyl- penta2  
730 C6H14 Pentane, 3-methyl- penta3  
731 C4N2 2-Butynedinitrile c4n2  
732 C2H2N4 sym-tetrazine ttz  
733 C3H3N3 1,3,5-Triazine triazine135  
734 CH3N5 5-Aminotetrazole c4418615  
735 C4H4N2 1,3-Diazine diazine13  
736 C4H4N2 Pyrazine pyrazine  
737 C4H4N2 Pyridazine pyridazine  
738 C4H4N2 Succinonitrile c110612  
739 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
740 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
741 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
742 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
743 C5H5N E-2,4-pentadienenitrile bdcn  
744 C5H5N Pyridine pyridine  
745 B3N3H6 borazine borazine  
746 C6H6 Fulvene fulvene  
747 C4H6N2 1H-Imidazole, 2-methyl- c693981  
748 C5H7N (E)-2-Pentenenitrile c26294984  
749 C5H7N (E)-3-Pentenenitrile c16529661  
750 C5H7N (Z)-2-Pentenenitrile c25899507  
751 C5H7N 1H-Pyrrole, 1-methyl- c96548  
752 C5H7N Cyclobutanecarbonitrile c4426113  
753 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
754 C5H9N Butanenitrile, 2-methyl- c18936179  
755 C5H9N Pentanenitrile c110598  
756 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
757 C6H10 Bicyclo[3.1.0]hexane c285585  
758 C5H11N Cyclopentanamine cypentam  
759 C5H11N Piperidine piper  
760 C4H12N2 1,2-Butanediamine c4426486  
761 C4H12N2 2-Methyl-1,2-propanediamine c811938  
762 Li2CO3 Lithium Carbonate li2co3  
763 Na2CO3 Sodium Carbonate na2co3  
764 C2O4-- oxalate anion c2o4  
765 N2O4 Dinitrogen tetroxide n2o4  
766 C2H3NO3 Oxamic acid oxamic  
767 C4H4O2 2(5H)-Furanone furanone  
768 C4H4O2 2-Oxetanone, 4-methylene- c674828  
769 C2H4N2O2 Oxalamide oxalamide  
770 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
771 C3H4S3 1,3-Dithiolane-2-thione c822388  
772 C4H5NO 3-Methylisoxazole isox3m  
773 C4H5NO Isoxazole, 5-methyl- c5765446  
774 C4H5NS 4-Methylthiazole c693958  
775 C5H6O 2-methylfuran furan2m  
776 C5H6O 3-Methylfuran furan3m  
777 C5H6S Thiophene, 2-methyl- c554143  
778 C5H6S Thiophene, 3-methyl- c616444  
779 C4H6O2 2,3-Butanedione c431038  
780 C4H6O2 2-Propenoic acid, methyl ester c96333  
781 C4H6O2 Crotonic Acid crot  
782 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
783 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
784 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
785 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
786 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
787 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
788 C4H6OS Vinyl sulfoxide c1115157  
789 CH6N4S Carbonothioic dihydrazide thiacarb  
790 C2H6N2O2 (E)-Azodioxymethane c37765154  
791 C2H6N2O2 Dimethylnitroamine c4164287  
792 C2H6O3S Sulfurous acid, dimethyl ester c616422  
793 C4H7NO 2-Pyrrolidinone c616455  
794 C4H7NO Ethoxyacetonitrile etoaccn  
795 C4H7NO Methacrylamide c79390  
796 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
797 HCONH2CN2H4 formamide aminomethanimine dimer d13  
798 C3H7ONO Propyl nitrite prono  
799 CH3CH(CH3)ONO Isopropyl nitrite c541424  
800 CH3CH(NH2)COOH Alanine alanine  
801 CH3NHCH2COOH Sarcosine sarcosine  
802 NH2CH2CH2COOH β–alanine betaalanine  
803 NH2COOC2H5 Urethane urethane  
804 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
805 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
806 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
807 NH2CONHC2H5 Urea, ethyl- c625525  
808 C4H8O2 1,3-Dioxane dioxan13  
809 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
810 C4H8O2 1,4-Dioxane dioxan14  
811 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
812 C4H8OS s-Ethyl thioacetate c625605  
813 C3H8O3 1,2,3-Propanetriol glycerin  
814 C3H8O2S (Methylsulfonyl)ethane c594434  
815 C4H9NO Butanamide c541355  
816 C4H9NO Propanamide, 2-methyl- c563837  
817 C5H10O 2-Butanone, 3-methyl- c563804  
818 C5H10O 2H-Pyran, tetrahydro- c142687  
819 C5H10O 2-Pentanone mpk  
820 C5H10O Cyclopentanol c96413  
821 C5H10O Oxetane, 3,3-dimethyl- c6921353  
822 C5H10O Pentanal pal  
823 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
824 C5H10S 3-Ethylthio-1-propene c5296628  
825 C5H10S Cyclopentanethiol c1679078  
826 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
827 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
828 C4H10O2 1,1-Dimethoxyethane c534156  
829 C4H10O2 1,3-Butanediol budiol13  
830 C4H10O2 1,4-Butanediol budiol14  
831 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
832 C4H10OS Diethyl sulfoxide c70291  
833 C4H10S2 1,4-Butanedithiol budisl14  
834 C4H11NO Diethylhydroxylamine c3710847  
835 C5H12O 1-Butanol, 2-methyl- c137326  
836 C5H12O 1-Butanol, 3-methyl- c123513  
837 C5H12O 1-Pentanol pentanol1  
838 C5H12O 2-Butanol, 3-methyl- c598754  
839 C5H12O 2-Pentanol peol2  
840 C5H12O 3-Pentanol pentan3ol  
841 C5H12O Butane, 1-methoxy- meobu  
842 C5H12O Propane, 1-ethoxy- proet  
843 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
844 C5H12S 1-Butanethiol, 2-methyl- c1878188  
845 C5H12S 1-Butanethiol, 3-methyl- c541311  
846 C5H12S 1-Pentanethiol c110667  
847 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
848 C5H12S 2-Butanethiol, 2-methyl- c1679090  
849 C5H12S 2-Butanethiol, 3-methyl- c2084186  
850 C5H12S Butane, 1-(methylthio)- c628295  
851 C5H12S Ethyl propyl sulfide c4110503  
852 C5H12S Propane, 2-(ethylthio)- c5145993  
853 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
854 CF3CN Acetonitrile, trifluoro- cf3cn  
855 B2F4 Diboron tetrafluoride b2f4  
856 C2F4 Tetrafluoroethylene c2f4  
857 C2FCl3 fluorotrichloroethene c2fcl3  
858 C2Cl4 Tetrachloroethylene c2cl4  
859 AsF5 Arsenic pentafluoride asf5  
860 PCl5 Phosphorus pentachloride pcl5  
861 SbCl5 Antimony pentachloride sbcl5  
862 BrF5 bromine pentafluoride brf5  
863 ClF5 chlorinepentafluoride clf5  
864 IF5 pentafluoroiodine if5  
865 CF3CHO trifluoroacetaldehyde cf3cho  
866 CCl3CHO trichloroacetaldehyde ccl3cho  
867 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
868 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
869 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
870 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
871 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
872 C4H8Cl2 1,4-Dichlorobutane c110565  
873 C4H8Cl2 Butane, 1,2-dichloro- c616217  
874 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
875 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
876 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
877 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
878 C5H11Cl Pentane, 1-chloro- pencl1  
879 C6H5CH3 toluene toluene  
880 C7H8 cycloheptatriene cht  
881 C7H8 Norbornadiene norbor  
882 C7H8 Quadricyclane qucy  
883 C7H12 Norbornane nor  
884 C7H14 cycloheptane c7h14  
885 C7H16 2-methylhexane 2mhex  
886 C7H16 3-methylhexane hex3m  
887 C7H16 heptane heptane  
888 C6H7N 2-Methylpyridine mp  
889 C6H5NH2 aniline aniline  
890 C6H13N 2-Methylpiperidine pip2m  
891 C6H13N cyclohexanamine cham  
892 C6H15N triethylamine tea  
893 N2O5 Dinitrogen pentoxide n2o5  
894 C4H2O3 Maleic Anhydride malan  
895 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
896 C5H5NO 2(1H)-Pyridinone c72762006  
897 C5H5NO 2(3H)-Pyridinone c9000048  
898 C5H5NO 2(5H)-Pyridinone c9000037  
899 C5H5NO 2-Pyridinol c109104  
900 C5H5NO 3(2H)-Pyridinone c9000004  
901 C5H5NO 3(4H)-Pyridinone c9000026  
902 C5H5NO 3(6H)-Pyridinone c9000015  
903 C5H5NO 3-Pyridinol c109002  
904 C5H5NO 4(1H)-Pryidinone c9000060  
905 C5H5NO 4(3H)-Pryidinone c9000059  
906 C5H5NO 4-Pyridinol c626642  
907 C6H5OH phenol phenol  
908 C6H6O 2,4-Cyclohexadienone c24599573  
909 C6H5SH Benzenethiol phsh  
910 C4H8O2S Sulfolane sulfolane  
911 CH(C2H3)3 trivinyl methane tvm  
912 C6H10O cyclohexanone chexo  
913 C6H12O hexanal c6h12o  
914 C3H7OC3H7 di-n-propyl ether propr  
915 CF3COCl trifluoroacetyl chloride cf3cocl  
916 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
917 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
918 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
919 CCl3CHCl2 pentachloroethane ccl3chcl2  
920 C6H5F Fluorobenzene bzf  
921 C6H5Cl chlorobenzene bzcl  
922 C6H5Br bromobenzene bzbr  
923 C6H5CCH phenylacetylene phac  
924 C8H6 benzocyclobutadiene bcbd  
925 C8H6 Pentalene pentalene  
926 C6H5CHCH2 Styrene styrene  
927 C8H8 cyclooctatetraene cot  
928 C6H5CH2CH3 Ethylbenzene etbz  
929 CH3C6H4CH3 meta-xylene mxylene  
930 CH3C6H4CH3 paraxylene pxylene  
931 C8H18 Octane c8h18  
932 C6H5CN phenyl cyanide phcn  
933 C4O4-- squarate dianion c4o4--  
934 S8 Octasulfur s8  
935 C6H4O2 parabenzoquinone pbq  
936 C4H4N2O2 Uracil uracil  
937 C6H5OCH3 Anisole anisole  
938 C6H12O2 Methyl pivalate c598981  
939 C6H12O2 Hexanoic acid hexa  
940 C4F4 tetrafluorcyclobutadiene c4f4  
941 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
942 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
943 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
944 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
945 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
946 C2F6 hexafluoroethane c2f6  
947 IF7 Iodine heptafluoride if7  
948 C6H4F2 metadifluorobenzene mdfb  
949 C6H4F2 orthodifluorobenzene odfb  
950 C9H8 Indene indene  
951 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
952 C9H12 n-propyl benzene prbz  
953 C5H4N4 purine purine  
954 C8H7N Indole indole  
955 C6H5NO2 Nitrobenzene c6h5no2  
956 C6H5COOH benzoic acid benzo  
957 CH3COC6H5 acetophenone acph  
958 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
959 C10H16 adamantane adamantane  
960 C6N4 Tetracyanoethylene tcne  
961 C4F6 perfluorobutadiene c4f6  
962 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
963 C3F8 perfluoropropane c3f8  
964 Fe(CO)5 Iron pentacarbonyl ipc  
965 Fe(C5H5)2 ferrocene fecp2  
966 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
967 C12H8 Acenaphthylene acenaph  
968 C12H10 biphenyl biphenyl  
969 C12H10 Heptalene heptalene  
970 C6F6 hexafluorobenzene c6f6  
971 C14H10 Anthracene anth  
972 C14H10 Phenanthrene phenanthrene  
973 C16H10 Pyrene pyrene  
974 C18H12 Tetracene tetracene