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List of which calculations are completed at QCISD(T)=FULL /6-31G*

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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 HeH+ Helium hydride cation 1ΣC∞v
10 He2+ helium diatomic cation 2ΣuD∞h
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 BeH beryllium monohydride 2ΣC∞v
17 MgH magnesium monohydride 2ΣC∞v
18 TiH Titanium monohydride 4ΦC∞v
19 ZnH+ Zinc, protonated   
20 BeH2+ Beryllium dihydride cation   
21 MgH2 magnesium dihydride 1ΣgD∞h
22 Al Aluminum atom 2PKh
23 Al- Aluminum atom anion 3PKh
24 Al- Aluminum atom anion 1DKh
25 Al+ Aluminum atom cation 1SKh
26 Sc Scandium atom 2DKh
27 Sc+ Scandium cation 3DKh
28 Ga Gallium atom 2P 
29 Ga- Gallium atom anion 3POh
30 Ga+ Gallium atom cation 1S 
31 BH Boron monohydride 1ΣC∞v
32 BH Boron monohydride 3ΠC∞v
33 ScH Scandium monohydride 1ΣC∞v
34 ScH+ Scandium monohydride cation 2ΣC∞v
35 GaH Gallium monohydride 1ΣC∞v
36 GaH+ Gallium monohydride cation 2ΣC∞v
37 BH3+ boron trihydride cation 2B2C2v
38 BH3+ boron trihydride cation  C2v
39 AlH3 aluminum trihydride 1A1'D3h
40 AlH3- aluminum trihydride anion  C3v
41 ScH3 Scandium trihydride 1A1'D3h
42 ScH3 Scandium trihydride 1A1C3v
43 BH4 borohydride 2B2C2v
44 BH4- borohydride anion 1A1Td
45 C Carbon atom 3P0Kh
46 C- Carbon atom anion 4SKh
47 C- Carbon atom anion 2DKh
48 Si- Silicon atom anion 4SKh
49 Ge Germanium atom 3PKh
50 Ge- Germanium anion 4SKh
51 Ge+ Germanium cation 2PKh
52 CH Methylidyne 2Π1/2C∞v
53 SiH Silylidyne 2ΠC∞v
54 SiH+ silicon monohydride cation 1ΣC∞v
55 GeH germylidene 2ΠC∞v
56 GeH+ Germaniun monohyrdide cation 1ΣC∞v
57 CH2 Methylene 3B1C2v
58 CH2 Methylene 3ΣGD∞h
59 CH2 Methylene 1A1C2v
60 CH2- methylene anion 2B1C2v
61 CH2+ methylene cation 2A1C2v
62 CH2+ methylene cation 2ΠD∞h
63 GeH2 germylene 1A1C2v
64 CH3 Methyl radical 2A1D3h
65 CH3- methyl anion 1A1C3v
66 CH3+ methyl cation 1A1'D3h
67 SiH3 Silyl radical 2A1C3v
68 SiH3+ Silyl cation 1A1'D3h
69 GeH3 Germyl radical 2A1C3v
70 GeH3+ germyl cation 1A1'D3h
71 CH4 Methane 1A1Td
72 CH4- Methane anion 2A1Td
73 SiH2D2 silane-d2   
74 SiH4 Silane 1A1Td
75 GeH4 Germane 1A1Td
76 SiH5+ Silane, protonated   
77 N Nitrogen atom 4SKh
78 P Phosphorus atom 4SKh
79 V Vanadium atom 4FKh
80 V+ Vanadium atom cation 5DKh
81 As Arsenic atomic 4SKh
82 As- Arsenic anion 3PKh
83 As+ Arsenic cation 3PKh
84 PH phosphorus monohydride 3Σ-C∞v
85 AsH Arsenic monohydride 3ΣC∞v
86 NH2 Amino radical 2B1C2v
87 NH2+ Amino cation 3B1C2v
88 NH2+ Amino cation 1A1C2v
89 NH3 Ammonia 1A1C3v
90 NH3- Ammonia anion 2A1C3v
91 NH3+ ammonia cation 2A2"D3h
92 PH3 Phosphine 1A1C3v
93 PH3+ Phosphine cation 2A1C3v
94 AsH3 Arsine 1A1C3v
95 AsH3+ Arsine cation 2A1C3v
96 AsH4+ Arsonium   
97 NH4 Ammonium radical   
98 NH4+ ammonium cation 1A1Td
99 PH4 Phosphoranyl radical   
100 PH4+ phosphonium cation   
101 O Oxygen atom 3SKh
102 S Sulfur atom 3PKh
103 S Sulfur atom   
104 S- Sulfur atom anion 2PKh
105 S+ Sulfur atom cation 4SKh
106 Se Selenium atom 3PKh
107 Se- Selenium atom anion 2PKh
108 Se+ Selenium atom cation 4SKh
109 OH Hydroxyl radical 2ΠC∞v
110 OH- hydroxide anion 1ΣC∞v
111 OH+ hydoxyl cation 3ΣC∞v
112 HS Mercapto radical 2ΠC∞v
113 HS- mercapto anion 1ΣC∞v
114 HS+ sulfur monohydride cation 3ΣC∞v
115 CrH Chromium hydride 6ΣC∞v
116 CrH+ Chromium hydride cation 5ΣC∞v
117 HSe Selenium monohydride 2ΠC∞v
118 HSe- selenium monohydride anion 1ΣC∞v
119 HSe+ selenium monohydride cation 3ΣC∞v
120 H2O Water 1A1C2v
121 H2O- water anion 2A1C2v
122 H2O- water anion 2A'Cs
123 H2O+ water cation 2B1C2v
124 HDO Water-d1 1A1C2v
125 H2S Hydrogen sulfide 1A1C2v
126 H2S+ Hydrogen sulfide cation 2B1C2v
127 H2Se Hydrogen selenide 1A1C2v
128 H2Se+ Hydrogen selenide cation 2B1C2v
129 H3O+ hydronium cation 1A1C3v
130 H3S+ Sulfonium cation 1A1C3v
131 H3Se+ Hydrogen Selenide, protonated 1A1C3v
132 F Fluorine atom 2PKh
133 F- Fluorine atom anion 1SKh
134 F+ Fluorine atom cation 3SKh
135 F+ Fluorine atom cation 1DKh
136 Cl Chlorine atom 2PKh
137 Cl- Chlorine atom anion 1SKh
138 Cl+ Chlorine atom cation 3PKh
139 Cl+ Chlorine atom cation 1DKh
140 Br Bromine atom 2PKh
141 Br- Bromine atom anion 1SKh
142 Br+ Bromine atom cation 3PKh
143 HF Hydrogen fluoride 1ΣC∞v
144 HF- hydrogen fluoride anion 2ΣC∞v
145 HF+ hydrogen fluoride cation 2ΠC∞v
146 HCl Hydrogen chloride 1ΣC∞v
147 HCl- hydrogen chloride anion 2ΣC∞v
148 HCl+ hydrogen chloride cation 2ΠC∞v
149 HBr hydrogen bromide 1ΣC∞v
150 HBr- hydrogen bromide anion 2ΣC∞v
151 HBr+ hydrogen bromide cation 2ΠC∞v
152 H2Cl+ dihydrogen monochloride cation 1A1C2v
153 H2Br+ protonated hydrogen bromide 2A1C2v
154 Ne Neon atom 1SKh
155 Ne Neon atom   
156 Kr Krypton atom 1SKh
157 Kr+ Krypton cation 2PKh
158 HeLi+ Helium Lithium cation   
159 NeH neon hydrogen 2ΣC∞v
160 ArH+ Argon hydride cation 1ΣC∞v
161 KrH+ Protonated Krypton 1ΣC∞v
162 H2Ar H2 Ar dimer 1ΣC∞v
163 Li2+ lithium diatomic cation 2ΣgD∞h
164 NaLi lithium sodium 1ΣC∞v
165 Na2 Sodium diatomic 1ΣgD∞h
166 Na2- sodium diatomic anion 2ΣuD∞h
167 Na2+ sodium diatomic cation 2ΣgD∞h
168 NaK+ Sodium Potassium diatomic cation 1
169 BeMg Beryllium Magnesium 1ΣC∞v
170 LiB Lithium boride 3ΠC∞v
171 LiAl Lithium Aluminum   
172 NaAl Sodium aluminum 1ΣC∞v
173 BeB Beryllium monoboride 2ΠC∞v
174 B2 Boron diatomic 1ΣgD∞h
175 B2+ Boron diatomic cation 2ΠD∞h
176 BAl Boron Aluminum 3ΣC∞v
177 BGa Boron Gallium 3ΣC∞v
178 AlGa Aluminum Gallium 3ΣC∞v
179 AlGa Aluminum Gallium 1ΣC∞v
180 Ga2 Gallium diatomic 3Piu 
181 HBBH Diborane(2) 3ΣGD∞h
182 B2H4 Diborane(4) D2d 1A1D2d
183 HBHHBH Diborane(4) C2V 1A1C2v
184 B2H6 Diborane 1AgD2h
185 B2H6+ Diborane cation   
186 Ga2H6 digallane 1AGD2h
187 BeC Beryllium Carbide 3Σ-C∞v
188 BeC Beryllium Carbide   
189 CaC Calcium monocarbide   
190 AlC Aluminum carbide 4ΣC∞v
191 BSi Boron silicide 4ΣC∞v
192 BSi Boron silicide 2ΣC∞v
193 C2 Carbon diatomic 1Σg+D∞h
194 C2 Carbon diatomic 3Σg- 
195 C2+ carbon diatomic cation 4ΣgD∞h
196 GeC Germanium monocarbide 1ΣC∞v
197 SiGe Silicon Germanium   
198 C2H Ethynyl radical 2ΣC∞v
199 C2H- Ethynyl anion 1ΣC∞v
200 C2H2+ acetylene cation 2ΠuD∞h
201 C2H2+ acetylene cation   
202 H2CC- vinylidene anion   
203 HCCH- acetylene anion   
204 HCCH- acetylene anion   
205 Si2H2 disilyne   
206 Si2H2 disilyne   
207 Si2H2 disilyne   
208 Si2H2 disilyne   
209 CH3Li methyl lithium 1A1C3v
210 CH2BH methyleneborane 1A1C2v
211 C2H3 vinyl 2A'Cs
212 C2H3- vinyl anion 1A'Cs
213 C2H3+ vinyl cation 1A1C2V bridging H
214 C2H3+ vinyl cation 1A1C2V HCCH2
215 C2H4- Ethylene anion 2AgC2h
216 C2H4+ Ethylene cation 2B3D2
217 Si2H4 Disilene   
218 Si2H4 Disilene   
219 Si2H4 Disilene   
220 CH3BH2 methylborane 1A'Cs
221 C2H5 Ethyl radical 2A'Cs
222 C2H6 Ethane 1A1gD3d
223 CH3SiH3 methyl silane 1A1C3
224 Si2H6 disilane 1EuD3d
225 LiN Lithium Nitride 3ΣC∞v
226 LiP Lithium monophosphide   
227 LiP Lithium monophosphide   
228 BeN+ Beryllium mononitride cation 3ΣC∞v
229 BeN+ Beryllium mononitride cation 1ΣC∞v
230 MgN Magnesium Nitride   
231 MgN Magnesium Nitride   
232 BP Boron monophosphide 3ΠC∞v
233 BP Boron monophosphide 1ΣC∞v
234 AlP Aluminum monophosphide 3ΣC∞v
235 AlP Aluminum monophosphide 3ΠC∞v
236 AlP Aluminum monophosphide 1ΣC∞v
237 GaP Gallium monophosphide 3ΣC∞v
238 GaP Gallium monophosphide 1ΣC∞v
239 GaAs Gallium arsenide 3Π 
240 GaAs Gallium arsenide 1Σ 
241 BN boron nitride 3ΠC∞v
242 BN boron nitride 1ΣC∞v
243 CN Cyano radical 2ΣC∞v
244 CN- cyanide anion 1ΣC∞v
245 SiP Silicon monophosphide 2ΠC∞v
246 N2 Nitrogen diatomic 1ΣgD∞h
247 N2 Nitrogen diatomic   
248 N2- nitrogen diatomic anion 2ΠgD∞h
249 N2+ diatomic nitrogen cation 2ΣgD∞h
250 PN Phosphorus mononitride 1ΣC∞v
251 HCN Hydrogen cyanide 1ΣC∞v
252 HCN+ hydrogen cyanide cation 2ΠC∞v
253 HNC+ hydrogen isocyanide cation   
254 HCP+ Phosphaethyne cation   
255 NNH+ Dinitrogen monohydride cation 1ΣC∞v
256 LiNH2 lithium amide   
257 HBNH Boranimine 1ΣC∞v
258 H2NN Isodiazene   
259 N2H2 (E)-diazene 1AgC2h
260 N2H2 (Z)-Diazene 1A1C2v
261 N2H2+ trans-diazene cation 2AGC2h
262 CH2NH Methanimine 1A'Cs
263 CH2NH+ Methanimine cation   
264 CHNH2 aminomethylene   
265 CHNH2+ Aminocarbene cation   
266 BH2NH2 Boranamine   
267 CH2NH2+ methyleneamine cation 1A1C2v
268 N2H4 Hydrazine 1AC2
269 N2H4+ hydrazine cation 2AGC2h
270 CH3NH2 methyl amine 1A'Cs
271 CH3NH2+ methyl amine cation 2A'Cs
272 SiH3NH2 Silane, amino   
273 N2H5+ protonated hydrazine 1A'Cs
274 BH3PH3 borane phosphine   
275 BH3NH3 borane ammonia 1A1C3v
276 CH3NH3 methyl ammonium radical 2A1C3v
277 CH3PH3+ methyl phosphine, protonated 1A1C3v
278 N2H7+ ammonia ammonium dimer   
279 LiO lithium oxide 2ΣC∞v
280 LiS Lithium monosulfide 2ΠC∞v
281 LiS+ Lithium sulfide cation 3ΣC∞v
282 NaO sodium monoxide 2ΣC∞v
283 KO Potassium monoxide 2ΣC∞v
284 KO+ Potassium monoxide cation 3ΣC∞v
285 NaS Sodium sulfide 2ΠC∞v
286 LiSe Lithium monoselenide   
287 CaO Calcium monoxide 1ΣC∞v
288 CaS Calcium sulfide 1ΣC∞v
289 BO boron monoxide 2ΣC∞v
290 ScO Scandium monoxide 2ΣC∞v
291 GaO Gallium monoxide 2ΣC∞v
292 GaS Gallium monosulfide   
293 CO Carbon monoxide 1ΣC∞v
294 CO- carbon monoxide anion 2ΠC∞v
295 CO+ carbon monoxide cation 2ΣC∞v
296 SiO Silicon monoxide 1ΣC∞v
297 SiS silicon monosulfide 1ΣC∞v
298 TiO Titanium monoxide 3ΔC∞v
299 CSe Carbon monoselenide 1ΣC∞v
300 GeO Germanium monoxide 1ΣC∞v
301 GeO+ Germanium monoxide cation 2ΣC∞v
302 GeS Germanium monosulfide 1ΣC∞v
303 SiSe Silicon Monoselenide   
304 SiSe+ Silicon Monoselenide cation   
305 GeSe Germanium monoselenide   
306 NO Nitric oxide 2ΠC∞v
307 NO- nitric oxide anion 3ΣC∞v
308 NO+ nitric oxide cation 1ΣC∞v
309 NS Mononitrogen monosulfide 2ΠC∞v
310 PO Phosphorus monoxide 2ΠC∞v
311 PS phosphorus sulfide 2ΣC∞v
312 VO Vanadium monoxide 4Σ- 
313 NSe Nitrogen monoselenide 2ΠC∞v
314 AsS Arsenic monosulfide 2ΠC∞v
315 PSe Phosphorus monoselenide 2ΠC∞v
316 AsSe Arsenic monoselenide 2ΠC∞v
317 O2 Oxygen diatomic 3ΣgD∞h
318 O2- oxygen diatomic anion 2ΠD∞h
319 O2-- dioxygen dianion   
320 SO Sulfur monoxide 3ΣC∞v
321 SO Sulfur monoxide 1ΣC∞v
322 SO+ sulfur monoxide cation 2ΠC∞v
323 S2 Sulfur diatomic 3ΣgD∞h
324 SeO Selenium monoxide 3ΣC∞v
325 Se2 Selenium diatomic 3ΣgD∞h
326 LiOH lithium hydroxide 1ΣC∞v
327 KOH Potassium hydroxide 1ΣC∞v
328 BeOH beryllium monohydroxide 2A'Cs
329 BeOH beryllium monohydroxide 2ΣC∞v
330 HBO Boron hydride oxide 1ΣC∞v
331 HBS hydrogen boron sulfide 1ΣC∞v
332 COH Hydroxymethylidyne   
333 COH+ Carbon Monoxide, protonated 1ΣC∞v
334 HCO Formyl radical 2A'Cs
335 HCO- formyl anion 1A'Cs
336 HCO+ Formyl cation 1ΣC∞v
337 HNO Nitrosyl hydride 1A'Cs
338 HNO+ Nitrosyl hydride cation 2A'Cs
339 NOH Hydroxyimidogen 3A"Cs
340 NOH+ O-protonated nitric oxide 2A'Cs
341 HO2 Hydroperoxy radical 2A"Cs
342 HO2+ Hydroperoxy cation 3A"Cs
343 HSO+ Sulfur Monoxide, S-protonated   
344 SOH Sulfur Hydroxide   
345 SOH+ Sulfur Monoxide, protonated   
346 H2CO- formaldehyde anion 2A'Cs
347 H2CO- formaldehyde anion   
348 H2CO+ formaldehyde cation 2B2C2v
349 H2CS Thioformaldehyde 1A1C2v
350 H2CS- thioformaldehyde anion   
351 H2CS- thioformaldehyde anion   
352 H2CS+ thioformaldehyde cation 2B2C2v
353 H2CSe Selenoformaldehyde   
354 H2NO nitroxide 2B1C2v
355 H2NO nitroxide 2A'Cs
356 H2O2 Hydrogen peroxide 1AC2
357 H2O2 Hydrogen peroxide 1AgC2h
358 H2OO water oxide   
359 HOSH hydrogen thioperoxide   
360 H2S2 Disulfane 1AC2
361 H2S2+ hydrogen disulfide cation 2BgC2h
362 H2Se2 hydrogen diselenide   
363 CH2OH Hydroxymethyl radical 2AC1
364 CH2OH+ hydroxymethyl cation 1A'Cs
365 CH3O- methoxy anion 1A1C3v
366 CH3O+ Methoxy cation 3A1C3v
367 H2CSH+ Thioformaldehyde, protonated 1A'Cs
368 NH2OH hydroxylamine 1A'Cs
369 NH2OH+ Hydroxylamine cation   
370 NH2SH Thiohydroxylamine   
371 NH2SH Thiohydroxylamine   
372 NH3S sulfidoazane   
373 CH3OH Methyl alcohol 1A'Cs
374 CH3OH- Methyl alcohol anion 2A'Cs
375 CH3OH- Methyl alcohol anion 2A'CS eclipsed
376 CH3OH+ Methyl alcohol cation 2A"Cs
377 CH3SH Methanethiol 1A'Cs
378 CH3SH+ Methanethiol cation 2A"Cs
379 SiH3OH silanol   
380 NH2OH2+ protonated hydroxylamine   
381 NH3OH+ N-protonated hydroxylamine   
382 H2OH2O water dimer 1A'Cs
383 CH3SH2+ protonated methylsulfide 1A'Cs
384 H5O2+ Dihydroxonium ion 1AC2
385 LiF lithium fluoride 1ΣC∞v
386 LiCl lithium chloride 1ΣC∞v
387 NaF sodium fluoride 1ΣC∞v
388 NaF+ sodium fluoride cation 2ΣC∞v
389 NaCl Sodium Chloride 1ΣC∞v
390 NaCl+ sodium chloride cation 2ΠC∞v
391 LiBr Lithium Bromide 1ΣC∞v
392 LiF+ lithium fluoride cation 2ΠC∞v
393 MgF+ magnesium fluoride cation 1ΣC∞v
394 TiCl Titanium Monochloride 4ΣC∞v
395 ZnF Zinc monofluoride 2ΣC∞v
396 CaBr Calcium monobromide   
397 BF Boron monofluoride 1ΣC∞v
398 AlF Aluminum monofluoride 1Σ+C∞v
399 ScF Scandium monofluoride 1ΣC∞v
400 GaF Gallium monofluoride 1ΣC∞v
401 GaF+ Gallium monofluoride cation 2ΣC∞v
402 AlBr Aluminum monobromide   
403 GaCl Gallium monochloride 1ΣGC∞v
404 GaCl+ Gallium monochloride cation 2ΣC∞v
405 GaBr Gallium monobromide   
406 CF Fluoromethylidyne 2ΠC∞v
407 SiF silicon monofluoride 2ΠC∞v
408 SiF+ silicon monofluoride cation 1ΣC∞v
409 SiCl Clorosilylidyne 2ΠC∞v
410 CBr Carbon monobromide 2ΠC∞v
411 GeF Germanium monofluoride 2ΠC∞v
412 GeF+ Germanium monofluoride cation 1ΣC∞v
413 GeCl Germanium monochloride 2ΠC∞v
414 GeCl+ Germanium monochloride cation   
415 SiBr Silicon monobromide 2ΠC∞v
416 SiBr+ Silicon monobromide cation   
417 NCl nitrogen monochloride 3ΣC∞v
418 AsF Arsenic monofluoride 3ΣC∞v
419 AsCl Arsenic monochloride 3ΣC∞v
420 PBr Phosphorus monobromide   
421 FO Oxygen monofluoride 2ΠC∞v
422 ClO Monochlorine monoxide 2ΠC∞v
423 ClO+ chlorine monoxide cation 3ΣC∞v
424 SF Monosulfur monofluoride 2ΠC∞v
425 SF+ sulfur monofluoride cation 3ΣC∞v
426 SCl sulfur monochloride 2ΠC∞v
427 SCl+ sulfur monochloride cation 3ΣgC∞v
428 BrO Bromine monoxide 2ΠC∞v
429 BrO+ Bromine monoxide cation   
430 SeF Selenium monofluoride 2ΠC∞v
431 SBr Sulfur monobromide radical   
432 SBr+ Sulfur monobromide cation   
433 SeCl Selenium monochloride 2ΠC∞v
434 SeBr Selenium monobromide   
435 BrCl Bromine monochloride 1ΣC∞v
436 F2 Fluorine diatomic 1ΣgD∞h
437 F2- flourine diatomic anion 2ΣuD∞h
438 F2+ flourine diatomic cation 2ΠgD∞h
439 ClF Chlorine monofluoride 1Σ+C∞v
440 ClF+ clorine monofluoride cation 2ΠC∞v
441 Cl2 Chlorine diatomic 1ΣgD∞h
442 Cl2+ chlorine diatomic cation 2ΠgD∞h
443 BrF Bromine monofluoride 1ΣC∞v
444 Br2 Bromine diatomic 1ΣgD∞h
445 Br2- bromine diatomic anion 2ΣuD∞h
446 Br2+ bromine diatomic cation 2ΠgD∞h
447 HCF Fluoromethylene 1A'Cs
448 HCF Fluoromethylene 3A"Cs
449 HSiF fluorosilylene   
450 HSiCl Chlorosilylene   
451 HSiBr monobromosilylene   
452 HOF Hypofluorous acid 1A'Cs
453 HOCl hypochlorous acid 1A'Cs
454 HOCl+ hypochlorous acid cation   
455 F2H+ Fluorine, protonated 1A'Cs
456 ClFH+ Chlorine fluoride, F-protonated   
457 FClH+ Chlorine fluoride, Cl-protonated   
458 Cl2H+ Chlorine, protonated 1A'Cs
459 CH2Br bromomethyl radical   
460 CH2F fluoromethyl radical 2ACs
461 CH2F+ fluoromethyl cation   
462 CH2Cl+ chloromethyl cation   
463 CH2Cl chloromethyl radical 2A'Cs
464 CH2Cl chloromethyl radical 2B1C2v
465 NH2Cl chloramine 1A'Cs
466 CH3F+ methyl fluoride cation   
467 CH3F Methyl fluoride 1A1C3v
468 CH3Cl Methyl chloride 1A1C3v
469 CH3Cl+ Methyl chloride cation   
470 SiH3F monofluorosilane 1A1C3v
471 SiH3Cl chlorosilane 1A1C1
472 CH3Br methyl bromide 1A1C3v
473 GeH3F monofluorogermane   
474 GeH3Cl monochlorogermane   
475 SiH3Br bromosilane 1A1C3v
476 NH3Cl+ protonated monochloroammonia   
477 CH3ClH+ methyl chloride, protonated   
478 NH4Cl Ammonium chloride   
479 LiNe+ Lithium Neon cation   
480 Ne2+ Neon diatomic cation 2ΣuD∞h
481 Ar2 Argon diatomic 1SgD∞h
482 Ar2+ Argon diatomic cation 2ΣuD∞h
483 Li3 Lithium trimer 2B2C2v
484 Li3+ Lithium trimer cation 1A1'D3h
485 C3 carbon trimer 1ΣgD∞h
486 C3 carbon trimer 1A1C2v
487 C3+ carbon trimer cation 2B2C2v
488 SiC2 Silicon dicarbide   
489 C3H3 cyclopropenyl radical 2A'Cs
490 C3H4 cyclopropene 1A1C2v
491 CH2CCH2 allene 1A1D2d
492 CH3CCH propyne 1A'C3v
493 C3H5 Allyl radical 2A"Cs
494 CH2CHCH3 Propene 1A'Cs
495 C3H7 n-Propyl radical 2A"C1
496 C3H7+ cyclopropane, protonated   
497 CH3CHCH3 Isopropyl radical 2AC2
498 CH3CHCH3+ Isopropyl cation 1AC2
499 C3H8 Propane 1A1C2v
500 Si3H8 trisilane   
501 LiCN lithium cyanide 1ΣC*V LiCN
502 LiCN lithium cyanide 1A'Cs
503 NaCN Sodium Cyanide 1ΣC∞v
504 NaCN Sodium Cyanide 1ACs
505 KCN Potassium cyanide 1ΣC∞v
506 KCN Potassium cyanide 1ΣC∞v
507 KCN Potassium cyanide 1A'Cs
508 CuCN Copper cyanide 1ΣC∞v
509 CuCN Copper cyanide 3ΠCs
510 ZnCN Zinc monocyanide 2ΣC∞v
511 ZnNC Zinc isocyanide 2ΣC∞v
512 AlCN Aluminum monocyanide   
513 AlNC Aluminum isocyanide   
514 CNN Diazocarbene   
515 N3 azide radical 2ΠgD∞h
516 N3+ azide cation 3ΣgD∞h
517 N3+ azide cation 3ΣC∞v
518 HCCN cyanomethylene 3A"Cs
519 HCCN cyanomethylene 3ΣC∞v
520 HCCN cyanomethylene   
521 HN3 hydrogen azide 1A'Cs
522 HN3+ Hydrazoic acid cation   
523 HNCNH diiminomethane 1AC2
524 NH2CN cyanamide 1A1C2v
525 HNNNH+ 1,2-Triazadienium   
526 NH2NN+ hydrazoic acid, protonated   
527 CH3CN Acetonitrile 1A1C3v
528 CH3CN- acetonitrile anion 2EC3v
529 CHNCH2 2H-Azirine   
530 CHNHCH 1H-Azirine   
531 H2CCNH Ethenimine   
532 H2CNCH methyleneaminomethylene   
533 HCCNH2 Ethynamine   
534 HCNCH2+ 2H-Azirine cation   
535 HNCNH2+ diiminomethane, protonated 1A'Cs
536 NCNH3+ Cyanamide, protonated 1A1C3v
537 NH2CNH+ cyanamide, cn protonated   
538 NH3CN+ cyanamide, amine protonated   
539 CH2CHNH vinylazine 2A"CS cis
540 CH2CHNH vinylazine 2A"CS trans
541 C2H5NH+ Protonated Aziridine 1A1C2v
542 C2H6N+ aziridine, protonated 1A1C2v
543 CH3CH2NH2 Ethylamine   
544 CH3PHCH3 dimethylphosphine 1A'Cs
545 (CH3)2NH2+ dimethylammonium cation 1A1C2v
546 CH3CH2NH3+ ethylamine, protonated 1A'Cs
547 Li2O dilithium oxide 1ΣgD∞h
548 Li2S dilithium sulfide 1ΣGD∞h
549 Li2S dilithium sulfide 1A1C2v
550 Na2S Sodium sulfide   
551 Na2S Sodium sulfide   
552 LiO2 Lithium dioxide   
553 NaO2 Sodium superoxide   
554 CCO Dicarbon monoxide 3ΣC∞v
555 CCO Dicarbon monoxide 1ΠC∞v
556 NCO isocyanato radical 2ΠC∞v
557 N2O Nitrous oxide 1ΣC∞v
558 N2O- Nitrous oxide anion 2A'Cs
559 OCS Carbonyl sulfide 1ΣC∞v
560 CS2 Carbon disulfide 1ΣgD∞h
561 SiS2 Silicon disulfide 1ΣGD∞h
562 GeO2 Germanium dioxide 1ΣgD∞h
563 OCSe Carbonyl selenide 1ΣC∞v
564 SCSe Carbon sulfide selenide   
565 CSe2 Carbon diselenide 1A1D∞h
566 NO2 Nitrogen dioxide 2A1C2v
567 NO2+ Nitrogen dioxide cation 1ΣGD∞h
568 NSO sulfinyl amidogen   
569 SNO Nitrogen oxide sulfide   
570 O3 Ozone 1A1Cs
571 SO2 Sulfur dioxide 1A1C2v
572 SSO Disulfur monoxide 1A'Cs
573 S3 Sulfur trimer 1A1C2v
574 S3 Sulfur trimer   
575 S3+ Sulfur trimer cation 2B2C2v
576 SeO2 Selenium dioxide 1A1C2v
577 SeO2+ Selenium dioxide cation 2A1C2v
578 HCCO ketenyl radical 2ΠC∞v
579 HCCO ketenyl radical 2A"Cs
580 HCNO fulminic acid 1ΣC∞v
581 HCNO fulminic acid 1A'Cs
582 HNCS Isothiocyanic acid   
583 HNCS Isothiocyanic acid   
584 HSCN thiocyanic acid 1A'Cs
585 HNNO+ Nitrous oxide, N-protonated 1A'Cs
586 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
587 HOCO Hydrocarboxyl radical 1A'cis
588 HOCO Hydrocarboxyl radical 1A'trans
589 O3H+ protonated ozone 1A'Cs
590 O3H+ protonated ozone   
591 SO2H+ protonated sulfur dioxide 1A'Cs
592 C2H2O Oxirene 1A1C2v
593 CH2CO Ketene 1A1C2v
594 CH2CS Thioketene   
595 Be(OH)2 Beryllium hydroxide   
596 Be(OH)2 Beryllium hydroxide   
597 Be(OH)2 Beryllium hydroxide   
598 NH2NO Nitrosamide 1AC1
599 H2COO Dioxymethyl radical 2A'Cs
600 H2COO+ dioxymethyl cation 2A'Cs
601 HCOOH Formic acid 1A'Cs
602 HCOOH Formic acid   
603 HSSSH trisulfane 1A'Cs
604 CH2BOH hydroxy(methylene)borane 1A'Cs
605 BH3CO Borane carbonyl 1A1C3v
606 CH3BO Borane, methyloxo- 1A1C3v
607 CH2COH+ ketene, protonated   
608 CH2NOH formaldoxime 1A'Cs
609 CH3NO nitrosomethane 1A'Cs
610 CNOH3 1,2-oxaziridine 1AC1
611 HOCHNH hydroxymethylimine 1A'CS H all up
612 CHSNH2 thioformamide   
613 NHCHSH Methanimidothioic acid   
614 C2H4O Ethylene oxide 1A1C2v
615 C2H4O+ ethylene oxide cation   
616 CH3CHO Acetaldehyde 1A'Cs
617 CH3CHO+ acetaldehyde cation   
618 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
619 C2H4S Thiirane 1A1C2v
620 CH2CHSH Ethenethiol   
621 CH3CHS Thioacetaldehyde 1A'C1
622 NH2CHOH+ Formamide, O-protonated   
623 CH3SSH Hydrogen methyl disulfide   
624 HSCH2SH Methanedithiol   
625 C2H4OH+ ethylene oxide, protonated 1A'Cs
626 CH3CHOH 1-hydroxy-ethyl radical 2AC1
627 CH3CHOH+ acetaldehyde, protonated 1A'Cs
628 NH2CH2OH aminomethanol   
629 CH3CH2SH ethanethiol 1A'Cs
630 CH3CH2SH ethanethiol 1AC1
631 CH3SCH3 Dimethyl sulfide 1A1C2v
632 CH3SCH3+ dimethyl sulfide cation   
633 CH3SeCH3 dimethylselenide 1A1C2v
634 CuF2 Copper difluoride 2ΠgD∞h
635 CNF iso cyanogen fluoride 1ΣC∞v
636 BrCN Cyanogen bromide 1ΣC∞v
637 FBO Boron monofluoride monoxide   
638 BeBr2 Beryllium bromide   
639 CaBr2 Calcium dibromide   
640 FCO Carbonyl fluoride 2A'Cs
641 FCO+ Carbonyl fluoride cation 1ΣC∞v
642 ClCO carbonyl monochloride 2A'Cs
643 BF2 Boron difluoride radical 2A1C2v
644 FNO Nitrosyl fluoride 1A'Cs
645 ClNO Nitrosyl chloride 1A'Cs
646 FNS Thionitrosyl fluoride 1A'Cs
647 FSN Thiazyl fluoride 1A'Cs
648 OPCl Phosphorus oxychloride   
649 CF2 Difluoromethylene 1A1D∞h
650 CFCl chlorofluoromethylene 1A'Cs
651 SiF2 Silicon difluoride 1A1C2v
652 SiF2+ Silicon difluoride cation 2A1C2v
653 GeCl2 Germanium dichloride 1A1C2v
654 CBr2 dibromomethylene 1A1C2v
655 CBr2 dibromomethylene 3B1C2v
656 FOO+ Fluorine dioxide cation   
657 OClO Chlorine dioxide 2B1D∞h
658 OClO- Chlorine dioxide anion 1A'Cs
659 ClSO Sulfur chloride oxide 2A"Cs
660 BrOO Bromine dioxide   
661 OBrO Bromine dioxide radical 2B1C2v
662 PF2 Phosphorus difluoride   
663 PF2+ Phosphorus difluoride cation   
664 FClO chlorosyl fluoride 1A'Cs
665 ClOF Chlorine hypofluorite 1A'Cs
666 SF2 sulfur difluoride 1A1C2v
667 SeF2 Selenium difluoride   
668 SeCl2 Selenium Dichloride   
669 SBr2 Sulfur dibromide   
670 SeBr2 Selenium dibromide   
671 Br3- tribromide anion   
672 SFCl Sulfur chloride fluoride   
673 HCCF Fluoroacetylene 1ΣC∞v
674 HCCCl Chloroacetylene 1ΣC∞v
675 HCCBr bromoacetylene 1ΣC∞v
676 HFCO+ formyl fluoride cation 2A'Cs
677 CHCl2 dichloromethyl radical 2B1C2v
678 CHCl2 dichloromethyl radical 2A'Cs
679 CHF2 difluoromethyl radical 2ACs
680 CHF2+ difluoromethyl cation   
681 CHFCl Chlorofluoromethyl radical   
682 CHFCl+ Chlorofluoromethyl cation   
683 CHCl2+ dichloromethyl cation   
684 CHBr2 dibromomethyl radical   
685 NHF2 difluoramine   
686 NHCl2 dichloroamine   
687 CH2F2 Methane, difluoro- 1A1C2v
688 SiH2F2 difluorosilane   
689 CH2Cl2 Methylene chloride 1A1C2v
690 CH2BrF Methane, bromofluoro- 1A'Cs
691 CH2BrCl Methane, bromochloro- 1A'Cs
692 CH2Br2 dibromomethane 1A1C2v
693 SiH2Cl2 dichlorosilane 1A1C2v
694 CH3MgBr Methyl Magnesium Bromide   
695 CH2CHF Ethene, fluoro- 1A'Cs
696 CH2FOH fluoromethanol   
697 CH2CH2Cl 2-chloroethyl radical 2A'Cs
698 CHClCH3 1-chloroethyl radical 2AC1
699 C2H5Br Ethyl bromide 1A'Cs
700 B4H10 Tetraborane(10) 1A1C2v
701 C4 Carbon tetramer 3ΣgD∞h
702 C4 Carbon tetramer   
703 C4H2 Diacetylene 1ΣgD∞h
704 C4H2+ diacetlyene cation 2ΠgD∞h
705 C4H4 Tetrahedrane   
706 CHCCH2CH3 1-Butyne 1A'Cs
707 C4H8 methylcyclopropane 1A'Cs
708 CH2CHCH2CH3 1-Butene 1AC1
709 CH3CH2CH2CH3 Butane 1AgAnti
710 CH3CH2CH2CH3 Butane 1AGauche
711 Li3N trilithium nitride 1A'D3h
712 C2N2 Cyanogen 1ΣgD∞h
713 As4 Arsenic tetramer 1A1Td
714 HCCCN+ Cyanoacetylene cation 2ΠC∞v
715 H2CNCN cyanamide, methylene   
716 HNCCNH Ethenediimine   
717 CH3N3 methyl azide 1A'Cs
718 NH2CCNH2 Diaminoacetylene 1AC2
719 NH2CH2CN Aminoacetonitrile 1A'Cs
720 CH3NHN2+ methyl azide, protonated 1AC1
721 C2H5CN ethyl cyanide 1A'Cs
722 C4H6 Bicyclo[1.1.0]butane 1A1C2v
723 H2NCHCHNH2 diaminoethylene   
724 CH7N3 triaminomethane   
725 C4H8 cyclobutane 1A1D2d
726 NH2CH2CH2CH3 1-Propanamine 1A'Cs
727 P(CH3)3 trimethylphosphine 1A1C3v
728 N(SiH3)3 trisilylamine   
729 (CH3)3NH+ protonated trimethyl amine   
730 C3H7NH3+ n-propylamine, protonated 1A'Cs
731 K2O2 dipotassium dioxide   
732 C3O Tricarbon monoxide 1ΣC∞v
733 ONNO NO dimer 1Agtrans C2H
734 ONNO NO dimer 1A1cis C2V
735 S2N2 Disulfur dinitride 1AGD2h
736 CS3-- Carbonotrithioate   
737 NO3- nitrate anion 1A1'D3h
738 SO3 Sulfur trioxide 1A1'D3h
739 SO3-- Sulfate dianion   
740 S4 Sulfur tetramer   
741 S4 Sulfur tetramer   
742 S4 Sulfur tetramer   
743 NH2NO2 nitramide 1A'Cs
744 C3H2O Propadienal   
745 C3H2O Propadienal   
746 C2H2O2 Ethanedial 1AgC2h
747 H2SO3 Sulfurous acid 1A'Cs
748 CH3NCO methylisocyante   
749 HOCH2CN cyanomethanol   
750 CH3NO2 Methane, nitro- 1A'Cs
751 NH2COOH Carbamic acid 1A'Cs
752 NH2COOH Carbamic acid 1AC1
753 H3AlO3 Aluminum hydroxide   
754 CH2CHCHO Acrolein 1A'Cs
755 CH2CHCHO Acrolein   
756 NH2CONH2 Urea 1A1C2v
757 NH2COOH2+ Carbamic acid, O-protonated 1AC1
758 NH3COOH+ protonated Carbamic acid 1A'Cs
759 CH3COCH2 Acetonyl radical 2A"Cs
760 CH2C(OH)NH2 1-amino vinyl alchohol   
761 CH3C(OH)=NH Ethaninidic acid   
762 CH3CHNOH Acetaldoxime 1A'CS cis
763 HCONHCH3 N-methylformamide 1A'CS cis
764 CH3CSNH2 Ethanethioamide   
765 CH5N2O+ urea, N-protonated 1A'Cs
766 H2NCOHNH2+ urea, protonated 1A'Cs
767 C3H5OH Cyclopropanol 1AC1
768 C3H6O 2-Propen-1-ol 1AC1
769 C3H6O Acetone enol 1A'Cs
770 C3H6O Oxetane 1A1C2v
771 C3H6O Oxetane 1A'Cs
772 CH3CH2CHO Propanal 1A'Cs
773 C3H7OH 1-Propanol   
774 CH3OC2H5 Ethane, methoxy- 1A'Cs
775 Li2F2 Lithium fluoride dimer   
776 FNO2 Nitryl fluoride 1A1C2v
777 FONO Nitrosyl hypofluorite 1A'CS cis
778 ClONO chlorine nitrite 1A'CS cis
779 CF2O Carbonic difluoride 1A1C2v
780 CF2O+ Carbonic difluoride cation   
781 BF3+ boron trifluoride cation   
782 BClF2 Chlorodifluoroborane   
783 ScF3 Scandium trifluoride 1A1'D3h
784 BCl3 Borane, trichloro- 1A1'D3h
785 BCl3+ Boron Trichloride cation   
786 GaF3 Gallium trifluoride 1A1'D3h
787 GaCl3 Gallium trichloride 1A1'D3h
788 CF3- Trifluoromethyl anion 1A1C3v
789 CF3+ Trifluoromethyl cation 1A1'D3h
790 CF2Cl difluorochloromethyl radical   
791 SiF3 Silicon trifluoride radical 2A1C3v
792 SiF3+ Silicon trifluoride cation 1A1'D3h
793 CFCl2 dichlorofluoromethyl radical   
794 CBr3 tribromomethyl radical   
795 ClO2F Chloryl fluoride 1A'Cs
796 ClOOCl Dichlorine dioxide 1AC2
797 SSCl2 Thiothionyl chloride   
798 NF3 Nitrogen trifluoride 1A1C3v
799 NCl3 nitrogen trichloride 1A1C3v
800 AsCl3 Arsenous trichloride 1A1C3v
801 NBr3 Nitrogen Tribromide 1A1C3v
802 ClF3 Chlorine trifluoride 1A1'D3h
803 ClF3 Chlorine trifluoride 1A1C2v
804 HClO3 Chloric Acid 1A'Cs
805 HClO3 Chloric Acid 1AC1
806 CHF3 Methane, trifluoro- 1A1C3v
807 SiHF3 trifluorosilane   
808 CHBrF2 Methane, bromodifluoro- 1A'Cs
809 CHFClBr fluorochlorobromomethane 1AC1
810 CHBrCl2 Methane, bromodichloro- 1A'Cs
811 CHBr2F dibromofluoromethane   
812 NF3H+ protonated nitrogen trifluoride 1A1C3v
813 AsF3H+ Arsenic trifluoride, protonated   
814 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
815 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
816 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
817 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
818 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
819 C2H4F2 1,2-difluoroethane 1AgC2H anti
820 C2H4F2 1,2-difluoroethane 1AC2 gauche
821 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
822 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
823 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
824 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
825 CH2BrCH2Cl 1-bromo-2-chloroethane   
826 CH2BrCH2Cl 1-bromo-2-chloroethane   
827 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
828 CH2CHCH2F Allyl Fluoride   
829 CH2CHCH2F Allyl Fluoride   
830 CH3CHCHF trans-1-Fluoro-1-propene   
831 CH2FCH2OH 2-fluoroethanol   
832 CH2ClCH2OH 2-Chloroethanol 1A'Cs
833 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
834 CH2FCH2CH3 1-Fluoropropane 1A'Cs
835 CH2FCH2CH3 1-Fluoropropane   
836 CH3CHFCH3 2-Fluoropropane 1A'Cs
837 B5H9 pentaborane9   
838 C5H4 pentatetraene   
839 C5H6 Propellane 1A1D3h
840 C5H8 Bicyclo[1.1.1]pentane   
841 C5H8 Ethenylcyclopropane 1A'Cs
842 CH2N4 1H-Tetrazole 1A'Cs
843 C3H4N2 1H-Imidazole 1A'Cs
844 C3H4N2 2H-Imidazole 1A1C2v
845 C3H4N2 4H-Imidazole 1A'Cs
846 C4H5N Pyrrole 1A1C2v
847 C4H6N+ pyrrole, alpha-protonated 1A'Cs
848 C4H6N+ pyrrole, beta-protonated 1A'Cs
849 C4H6N+ pyrrole, protonated 1A1C2v
850 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
851 CH3CH2CH2CN Butanenitrile 1A'Cs
852 NH(C2H5)2 diethylamine 1A'Cs
853 C3O2 Carbon suboxide 1ΣGD∞h
854 B2O3 diboron trioxide   
855 B2O3 diboron trioxide   
856 MgCO3 Magnesium Carbonate 1A1C2v
857 BeCO3 Beryllium Carbonate 1A1C2v
858 CHOOCHO diformyl ether   
859 C3H3NS Thiazole   
860 C4H4O Furan 1A1C2
861 CH3COCCH 3-butyn-2-one 1A'Cs
862 C4H4Se selenophene   
863 CH3OCH2CN Methoxyacetonitrile 1A'Cs
864 CH3OCH2CN Methoxyacetonitrile 1AC1
865 CH3SO2NH2 methanesulfonamide 1A'Cs
866 CH2CHSCHCH2 Divinyl sulfide   
867 HCOOC2H5 Ethyl formate 1A'Cs
868 C2H6O2S Dimethyl sulfone 1A1C2v
869 C4H8S Thiophene, tetrahydro- 1AC1
870 C4H10O Methyl propyl ether 1AC1
871 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
872 C4H9SH 1-Butanethiol   
873 BrONO2 Bromine nitrate 1A'Cs
874 CF3Cl Methane, chlorotrifluoro- 1A1C3v
875 CF2Cl2 difluorodichloromethane 1A1C2v
876 TiF4 Titanium tetrafluoride 1A1Td
877 CF3Br Bromotrifluoromethane 1A1C3v
878 GeF4 Germanium tetrafluoride 1A1Td
879 CBrCl2F bromodichlorofluoromethane   
880 CBr2ClF dibromochlorofluoromethane   
881 CBr2Cl2 dibromodichloromethane 1A1C2v
882 CFBr3 fluorotribromomethane 1A1C3v
883 CBr3Cl tribromochloromethane 1A1C3v
884 CBr4 Carbon tetrabromide 1A1Td
885 SiBr4 Silicon tetrabromide 1A1Td
886 ClOF3 Chlorine trifluoride oxide 1A'Cs
887 SF4 Sulfur tetrafluoride 1A1C2v
888 SeF4 Selenium tetrafluoride   
889 CH2ClCCCl 1,3-dichloropropyne   
890 CHCl2CCH 3,3-dichloropropyne   
891 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
892 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
893 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
894 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
895 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
896 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
897 C2H2N2O Furazan   
898 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
899 NH3BF3 Amminetrifluoroboron 1A1C3v
900 C6H2 hexatriyne 1ΣgD∞h
901 C6H6 Prismane   
902 C6H6 1,2,4,5-Hexatetraene 1AgC2h
903 C6H6 Benzvalene 1A1C2v
904 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
905 C6H7+ benzene, protonated 1A1C2v
906 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
907 C6H10 1,5-Hexadiene 1AgC2
908 C6H10 3-Hexyne 1A1C2v
909 C6H12 2,3-dimethylbut-1-ene 1A'C2
910 C6H12 hex-1-ene 1A'Cs
911 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
912 C4H2N2 Fumaronitrile 1AgC2h
913 C5H6N+ Pyridinium 1A1C2v
914 MgSO4 Magnesium Sulfate 1A1C2v
915 C3H2O3 vinylene carbonate   
916 C2H2O4 Oxalic Acid 1AgC2h
917 C2H4N2S2 Ethanedithioamide 1AGC2h
918 C2H5NO3 Nitric acid, ethyl ester 1A'C1
919 C5H6O 2H-Pyran   
920 C5H6O Pentadienal   
921 C4H6O2 γ–Butyrolactone 1AC1
922 C3H6O3 1,3,5-Trioxane 1A1C1
923 C3H6S3 1,3,5-Trithiane 1A1C3v
924 C5H8O Cyclopentanone 1AC2
925 C5H8O Methyl cyclopropyl ketone 1A'Cs
926 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
927 C4H8O2 Ethyl acetate 1A'Cs
928 C5H10O 2-methylbutyraldehyde 1AC1
929 C5H10O 3-Pentanone 1A1C2v
930 C4F2 difluorobutadiyne   
931 ClCOClCO Oxalyl chloride 1AGC2h
932 B2Cl4 Diboron tetrachloride 1A1D2
933 C2ClF3 Ethene, chlorotrifluoro-   
934 CF2CCl2 difluorodichloroethylene 1A1C2v
935 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
936 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
937 C2Br4 tetrabromoethene   
938 CF3OF Trifluoromethylhypofluorite 1A'Cs
939 SiF5- silicon pentafluoride anion   
940 SOF4 Sulfur tetrafluoride oxide 1A1C2v
941 SF5+ pentafluoro sulfur cation 1A1'D3h
942 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
943 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
944 CH2ClCCl3 1,1,1,2-tetrachloroethane   
945 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
946 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
947 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
948 C4H3ClO Furan, 2-chloro 1A'Cs
949 C4H3ClO Furan,3-chloro 1A'Cs
950 C7H7 cycloheptatrienyl radical 2A2C2v
951 C7H7+ cycloheptatrienyl cation 1A1'D7h
952 CH(CN)3 tricyanomethane   
953 HN=C=C(CN)2 Dicyanoketenimine   
954 C6H6O 2,5-Cyclohexadienone 1A1C2v
955 C5H8O2 Acetylacetone 1AC2
956 C7H10 Norbornene   
957 F2CCCF2 tetrafluoroallene   
958 CF3COO- trifluoro acetate anion 1A'Cs
959 CF3COF trifluoroacetyl fluoride 1A'Cs
960 PF6 Hexafluorophosphate neutral 2B2C2v
961 PF6- Hexafluorophosphate ion 1A1GOh
962 SF6 Sulfur Hexafluoride 1A1GOh
963 SeF6 Selenium hexafluoride 1A1GOh
964 CF3CHF2 pentafluoroethane 1A'Cs
965 S4N4 Tetrasulfur tetranitride   
966 C2Cl6 hexachloroethane 1A1gD3d
967 C6H4Cl2 1,4-dichlorobenzene   
968 C6H5NO nitrosobenzene 1A'Cs
969 C9H20 Nonane 1A1C2v
970 C3H3N3O3 cyanuric acid 1A1'D3h
971 C3F6 hexafluoropropene   
972 C8H18O 1-Octanol   
973 C10H10 bullvalene   
974 C12H8 biphenylene 1AgD2h
975 S2F10 disulphur decafluoride   
976 C6H5COC6H5 benzophenone 1AC2

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 heh  
10 Li Lithium atom li  
11 Li+ Lithium atom cation li+  
12 Na Sodium atom na  
13 Na- Sodium atom anion na-  
14 Na+ Sodium atom cation na+  
15 K- Potassium atom anion k-  
16 K+ Potassium atom cation k+  
17 Cu Copper atom cu  
18 Cu- Copper atom anion cu-  
19 Cu+ Copper atom cation cu+  
20 LiH- lithium hydride anion lih-  
21 NaH sodium hydride nah  
22 NaH- sodium hydride anion nah-  
23 NaH+ sodium hydride cation nah+  
24 KH+ Potassium hydrogen cation kh+  
25 CuH Copper monohydride cuh  
26 Be Beryllium atom be  
27 Be- Beryllium atom anion be-  
28 Be+ Beryllium atom cation be+  
29 Mg Magnesium atom mg  
30 Mg- Magnesium atom anion mg-  
31 Mg+ Magnesium atom cation mg+  
32 Ca Calcium atom ca  
33 Ca- Calcium atom anion ca-  
34 Ca+ Calcium atom cation ca+  
35 Zn Zinc atom zn  
36 Zn- Zinc atom anion zn-  
37 Zn+ Zinc atom cation zn+  
38 BeH- berylium monohydride anion beh-  
39 BeH+ beryllium monohydride cation beh+  
40 MgH- magnesium monohydride anion mgh-  
41 MgH+ magnesium monohydride cation mgh+  
42 CaH Calcium monohydride cah  
43 CaH+ Calcium monohydride cation cah+  
44 ZnH Zinc monohydride znh  
45 BeH2 beryllium dihydride beh2  
46 CaH2 Calcium Hydride cah2  
47 ZnH2 Zinc hydride znh2  
48 B Boron atom b  
49 B- Boron atom anion b-  
50 B+ Boron atom cation b+  
51 BH- boron monohydride anion bh-  
52 BH+ boron monohydride cation bh+  
53 AlH aluminum monohydride alh  
54 AlH- aluminum monohydride anion alh-  
55 AlH+ aluminum monohydride cation alh+  
56 BH2 boron dihydride bh2  
57 BH2- boron dihydride anion bh2-  
58 BH2+ Boron dihydride cation bh2+  
59 AlH2 aluminum dihydride alh2  
60 AlH2- aluminum dihydride anion alh2-  
61 AlH2+ aluminum dihydride cation alh2+  
62 BH3 boron trihydride bh3  
63 BH3- boron trihydride anion bh3-  
64 AlH3+ aluminum trihydride cation alh3+  
65 GaH3 Gallium trihydride gah3  
66 AlH4- Aluminum tetrahydride anion alh4-  
67 C+ Carbon atom cation c+  
68 Si Silicon atom si  
69 Si+ Silicon atom cation si+  
70 Ti Titanium atom ti  
71 Ti- Titanium atom anion ti-  
72 Ti+ Titanium atom cation ti+  
73 Sn Tin atom sn  
74 Sn+ Tin cation sn+  
75 CH- methylidyne anion ch-  
76 CH+ Methylidyne cation ch+  
77 SiH- silicon monohydride anion sih-  
78 SiH2 silicon dihydride sih2  
79 SiH2- silicon dihydride anion sih2-  
80 SiH2+ silicon dihydride cation sih2+  
81 GeH2- germylene anion geh2-  
82 SiH3- Silyl anion sih3-  
83 CD4 methane-d4 cd4  
84 CH2D2 methane-d2 ch2d2  
85 CH3D methane-d ch3d  
86 CH4+ Methane cation ch4+  
87 CHD3 methane-d3 chd3  
88 SiH4+ Silane cation sih4+  
89 SnH4 Stannane snh4  
90 N- Nitrogen atom anion n-  
91 N+ Nitrogen atom cation n+  
92 P- Phosphorus atom anion p-  
93 P+ Phosphorus atom cation p+  
94 Sb Antimony atom sb  
95 NH Imidogen nh  
96 NH- Imidogen anion nh-  
97 NH+ imidogen cation nh+  
98 PH- phosphorus monohydride anion ph-  
99 PH+ phosphorus monohydride cation ph+  
100 AsH+ Arsenic monohydride cation ash+  
101 SbH Antimony monohydride sbh  
102 ND2 Amidogen-d2 nd2  
103 NH2- amino anion nh2-  
104 PH2 Phosphino radical ph2  
105 PH2- Phosphino anion ph2-  
106 PH2+ Phosphino cation ph2+  
107 AsH2 Arsenic dihydride ash2  
108 AsH2+ Arsenic dihydride cation ash2+  
109 ND3 Ammonia-d3 nd3  
110 SbH3 Stibine sbh3  
111 O- Oxygen atom anion o-  
112 O+ Oxygen atom cation o+  
113 Cr Chromium atom cr  
114 Te Tellurium atom te  
115 Te+ Tellurium atom cation te+  
116 DO Hydroxyl-d od  
117 DS Mercapto-d ds  
118 TeH Telluryl radical teh  
119 D2O Deuterium oxide d2o  
120 D2S Hydrogen sulfide-d2 d2s  
121 H2S- Hydrogen sulfide anion h2s-  
122 H2Te Hydrogen Telluride h2te  
123 Mn Manganese atom mn  
124 I Iodine atom iodine  
125 I- Iodine atom anion iodine-  
126 I+ Iodine atom cation iodine+  
127 DF Hydrofluoric acid-d df  
128 DCl Hydrochloric acid-d dcl  
129 HI Hydrogen iodide hi  
130 HI+ Hydrogen iodide cation hi+  
131 H2F+ dihydrogen fluoride cation h2f+  
132 H2I+ Iodonium h2i+  
133 Ne- Neon atom anion ne-  
134 Ne+ Neon atom cation ne+  
135 Ar Argon atom ar  
136 Ar- Argon atom anion ar-  
137 Ar+ Argon atom cation ar+  
138 Fe Iron atom fe  
139 Xe Xenon atom xe  
140 NeH+ neon hydrogen cation neh+  
141 XeH+ Xenon, protonated xeh+  
142 Co Cobalt atom cobalt  
143 Ni Nickel atom ni  
144 Li2 Lithium diatomic li2  
145 Li2- lithium diatomic anion li2-  
146 NaLi- lithium sodium anion lina-  
147 NaLi+ lithium sodium cation lina+  
148 LiK Lithium Potassium lik  
149 NaK Sodium Potassium nak  
150 K2 Potassium diatomic k2  
151 Cu2 Copper diatomic cu2  
152 LiBe Lithium Beryllium libe  
153 LiMg Lithium magnesium limg  
154 NaBe Sodium Beryllium nabe  
155 NaMg Sodium Magnesium namg  
156 Be2 Beryllium diatomic be2  
157 Be2- Beryllium diatomic anion be2-  
158 Be2+ Beryllium diatomic cation be2+  
159 Mg2 Magnesium diatomic mg2  
160 Mg2- magnesium diatomic anion mg2-  
161 Mg2+ magnesium diatomic cation mg2+  
162 Ca2 Calcium diatomic ca2  
163 B2 Boron diatomic b2  
164 B2- Boron diatomic anion b2-  
165 Al2 Aluminum diatomic al2  
166 Al2- aluminum diatomic anion al2-  
167 Al2+ aluminum diatomic cation al2+  
168 LiBH4 Lithium borohydride libh4  
169 Al2H6 dialane al2h6  
170 LiC Lithium Carbide lic  
171 BC boron monocarbide bc  
172 BC- boron monocarbide anion bc-  
173 BC+ boron monocarbide cation bc+  
174 C2- carbon diatomic anion c2-  
175 SiC silicon monocarbide sic  
176 SiC- silicon monocarbide anion sic-  
177 SiC+ silicon monocarbide cation sic+  
178 Si2 Silicon diatomic si2  
179 Si2- silcon diatomic anion si2-  
180 Si2+ silcon diatomic cation si2+  
181 Ge2 Germanium diatomic ge2  
182 C2H+ Ethynyl cation c2h+  
183 ZnCH2 Zinc methylene znch2  
184 C2H2 Acetylene c2h2  
185 CCH2 vinylidene vinylidene  
186 CuCH3 monomethyl copper cuch3  
187 ZnCH3 Zinc monomethyl znch3  
188 C2H4 Ethylene c2h4  
189 CH3CH methylmethylene ch3ch  
190 CH2SiH2 silaethylene ch2sih2  
191 C2H5- Ethyl anion c2h5-  
192 C2H5+ Ethyl cation c2h5+  
193 C2H6+ ethane cation c2h6+  
194 GeH3CH3 methyl germane geh3ch3  
195 C2H7+ Ethane, protonated c2h7+  
196 LiN+ Lithium Nitride cation lin+  
197 BeN Beryllium mononitride ben  
198 BeN- Beryllium mononitride anion ben-  
199 BN- boron nitride anion bn-  
200 AlN- aluminum mononitride anion aln-  
201 AlN+ aluminum mononitride cation aln+  
202 GaN Gallium mononitride gan  
203 BN+ boron nitride cation bn+  
204 AlN Aluminum nitride aln  
205 CN+ Cyano cation cn+  
206 CP Carbon monophosphide cp  
207 CP- carbon monophosphide anion cp-  
208 CP+ carbon monophosphide cation cp+  
209 SiN Silicon nitride sin  
210 SiN- silicon mononitride anion sin-  
211 SiN+ silicon mononitride cation sin+  
212 SiP- Silicon monophosphide anion sip-  
213 SiP+ Silicon monophosphide cation sip+  
214 TiN Titanium mononitride tin  
215 PN- phosphorus nitride anion pn-  
216 PN+ phosphorus nitride cation pn+  
217 P2 Phosphorus diatomic p2  
218 P2- phosphorus diatomic anion p2-  
219 P2+ phosphorus diatomic cation p2+  
220 AsN Arsenic mononitride asn  
221 AsP Arsenic monophosphide asp  
222 SbN Antimony nitride sbn  
223 As2 Arsenic diatomic as2  
224 HNB hydrogen nitrogen boron hnb  
225 HNC hydrogen isocyanide hnc  
226 HCN- Hydrogen cyanide anion hcn-  
227 HCP Phosphaethyne hcp  
228 NNH Dinitrogen monohydride nnh  
229 HPO Hydrogen phosphorus oxide hpo  
230 HPO+ Hydrogen phosphorus oxide cation hpo+  
231 CNH2 Aminomethylidyne radical cnh2  
232 CNH2+ N-protonated hydrogen isocyanide cnh2+  
233 H2CN Dihydrogen cyanide radical h2cn  
234 H2CN+ hydrocyanonium cation h2cn+  
235 HCNH methyleneazane hcnh  
236 HCNH+ N-protonated HCN hcnh+  
237 CH2PH Phosphaethene ch3p  
238 P2H4 Diphosphine p2h4  
239 CH3PH2 Methyl phosphine ch3ph2  
240 CH3NH3+ protonated methylamine ch3nh3+  
241 NH3NH3 Ammonia Dimer nh3nh3  
242 LiO- lithium oxide anion lio-  
243 LiO+ lithium oxide cation lio+  
244 NaO- sodium oxide anion nao-  
245 NaO+ sodium oxide cation nao+  
246 CuO Copper Monoxide cuo  
247 BeO beryllium oxide beo  
248 BeO- Beryllium monoxide anion beo-  
249 BeO+ Beryllium monoxide cation beo+  
250 BeS beryllium sulfide bes  
251 MgO magnesium oxide mgo  
252 MgO- magnesium oxide anion mgo-  
253 MgO+ magnesium oxide cation mgo+  
254 MgS magnesium sulfide mgs  
255 MgS- magnesium sulfide anion mgs-  
256 MgS+ magnesium sulfide cation mgs+  
257 ZnO zinc monoxide zno  
258 ZnS Zinc sulfide zns  
259 BeS- Beryllium monosulfide anion bes-  
260 BeS+ Beryllium monosulfide cation bes+  
261 BO- boron monoxide anion bo-  
262 AlO Aluminum monoxide alo  
263 AlO- Aluminum monoxide anion alo-  
264 AlO+ aluminum monoxide cation alo+  
265 BS boron sulfide bs  
266 BS- boron monosulfide anion bs-  
267 BS+ boron monosulfide cation bs+  
268 AlS Aluminum sulfide als  
269 AlS- aluminum monosulfide anion als-  
270 AlS+ aluminum monosulfide cation als+  
271 BO+ boron monoxide cation bo+  
272 CS carbon monosulfide cs  
273 CS- carbon monosulfide anion cs-  
274 CS+ carbon monosulfide cation cs+  
275 SiO- silicon monoxide anion sio-  
276 SiO+ silicon monoxide cation sio+  
277 SiS- silicon monosulfide anion sis-  
278 SiS+ silicon monosulfide cation sis+  
279 CSe- Carbon monoselenide anion cse-  
280 CSe+ Carbon monoselenide cation cse+  
281 NS- nitrogen sulfide anion ns-  
282 NS+ nitrogen sulfide cation ns+  
283 PO- phosphorus monoxide anion po-  
284 PO+ phosphorus monoxide cation po+  
285 PS- phosphorus monosulfide anion ps-  
286 PS+ phosphorus monosulfide cation ps+  
287 AsO Arsenic monoxide aso  
288 O2+ diatomic oxygen cation o2+  
289 SO- sulfur monoxide anion so-  
290 S2- sulfur diatomic anion s2-  
291 S2+ sulfur diatomic cation s2+  
292 SeO- selenium monoxide anion seo-  
293 SeO+ selenium monoxide cation seo+  
294 SeS Selenium monosulfide ses  
295 SeS- selenium monosulfide anion ses-  
296 SeS+ selenium monosulfide cation ses+  
297 TeO Tellurium monoxide teo  
298 Se2- selenium diatomic anion se2-  
299 Se2+ selenium diatomic cation se2+  
300 Te2 Tellurium diatomic te2  
301 NaOH sodium hydroxide naoh  
302 MgOH magnesium hydroxide mgoh  
303 CaOH Calcium monohydroxide caoh  
304 HCS Thioformyl radical hcs  
305 HCS- Thioformyl anion hcs-  
306 HCS+ Thioformyl cation hcs+  
307 HNO- Nitrosyl hydride anion hno-  
308 HNS Sulfur imide hns  
309 HNS- Sulfur imide anion hns-  
310 HO2- Hydroperoxy anion ho2-  
311 HS2 Thiosulfeno radical hs2  
312 H2CO Formaldehyde h2co  
313 HOCH hydroxycarbene hoch  
314 H2O2+ Hydrogen peroxide cation h2o2+  
315 CH3O Methoxy radical ch3o  
316 CH3S thiomethoxy ch3s  
317 NH3O Ammonia Oxide nh3o  
318 H2POH Phosphinous acid h2poh  
319 H3PO Phosphine oxide h3po  
320 H3O2+ hydrogen peroxide, protonated h3o2+  
321 CH3SeH Methane selenol ch3seh  
322 CH3OH2+ Methanol, protonated ch3oh2+  
323 H2ONH3 Water Ammonia Dimer h2onh3  
324 LiCl- lithium chloride anion licl-  
325 LiCl+ lithium chloride cation licl+  
326 NaF- sodium fluoride anion naf-  
327 KF Potassium Fluoride kf  
328 NaCl- sodium chloride anion nacl-  
329 KCl Potassium Chloride kcl  
330 CuF Copper monofluoride cuf  
331 LiBr- lithium bromide anion libr-  
332 LiBr+ lithium bromide cation libr+  
333 CuCl Copper monochloride cucl  
334 NaBr Sodium Bromide nabr  
335 NaBr- sodium bromide anion nabr-  
336 NaBr+ sodium bromide cation nabr+  
337 KBr Potassium Bromide kbr  
338 LiI Lithium Iodide lii  
339 NaI Sodium Iodide nai  
340 KI Potassium Iodide ki  
341 LiF- lithium fluoride anion lif-  
342 BeF Beryllium monofluoride bef  
343 BeF- Beryllium monofluoride anion bef-  
344 BeF+ Beryllium monofluoride cation bef+  
345 BeCl beryllium monochloride becl  
346 MgF Magnesium monofluoride mgf  
347 MgF- magnesium fluoride anion mgf-  
348 CaF Calcium monofluoride caf  
349 MgCl magnesium monochloride mgcl  
350 MgCl- magnesium monochloride anion mgcl-  
351 MgCl+ magnesium monochloride cation mgcl+  
352 CaCl calcium monochloride cacl  
353 ZnF- Zinc monofluoride anion znf-  
354 ZnF+ Zinc monofluoride cation znf+  
355 ZnCl Zinc monochloride zncl  
356 BeCl- beryllium monochloride anion becl-  
357 BeCl+ beryllium monochloride cation becl+  
358 BF- Boron monofluoride anion bf-  
359 BF+ Boron monofluoride cation bf+  
360 AlF- Aluminum monofluoride anion alf-  
361 AlF+ Aluminum monofluoride cation alf+  
362 BCl boron monochloride bcl  
363 BCl- boron monochloride anion bcl-  
364 BCl+ boron monochloride cation bcl+  
365 AlCl Aluminum monochloride alcl  
366 AlCl- aluminum monochloride anion alcl-  
367 AlCl+ aluminum monochloride cation alcl+  
368 BBr Boron monobromide bbr  
369 AlI Aluminum monoiodide ali  
370 CF- carbon monofluoride anion cf-  
371 CF+ carbon monofluoride cation cf+  
372 CCl carbon monochloride ccl  
373 CCl- carbon monochloride anion ccl-  
374 CCl+ carbon monochloride cation ccl+  
375 SiF- silicon monofluoride anion sif-  
376 SiCl- silicon monochloride anion sicl-  
377 SiCl+ silicon monochloride cation sicl+  
378 NF nitrogen fluoride nf  
379 NF- nitrogen monofluorine anion nf-  
380 NF+ nitrogen monofluoirde cation nf+  
381 NCl- nitrogen monochloride anion ncl-  
382 NCl+ nitrogen monochloride cation ncl+  
383 PF phosphorus monofluoride pf  
384 PF- phosphorus monofluoride anion pf-  
385 PF+ phosphorus monofluoride cation pf+  
386 PCl phosphorus chloride pcl  
387 PCl- phosphorus monochloride anion pcl-  
388 PCl+ phosphorus monochloride cation pcl+  
389 NBr nitrogen monobromide nbr  
390 SbF Antimony monofluoride sbf  
391 SbCl Antimony monochloride sbcl  
392 FO- flourine oxide anion fo-  
393 FO+ fluorine monoxide cation fo+  
394 ClO- chlorine monoxide anion clo-  
395 SF- sulfur monofluoride anion sf-  
396 SCl- sulfur monochloride anion scl-  
397 BrO- Bromine monoxide anion bro-  
398 IO Iodine monoxide io  
399 ClF- clorine monofluoride anion clf-  
400 Cl2- chlorine diatomic anion cl2-  
401 BrF- bromine fluoride anion brf-  
402 BrF+ bromine fluoride cation brf+  
403 BrCl- bromine chloride anion brcl-  
404 BrCl+ bromine chloride cation brcl+  
405 IF Iodine monofluoride if  
406 ICl Iodine monochloride icl  
407 IBr Iodine monobromide ibr  
408 I2 Iodine diatomic i2  
409 I2+ Iodine diatomic cation i2+  
410 HCCl Chloromethylene hccl  
411 CHBr bromomethylene chbr  
412 DOCl Hypochlorous acid-d docl  
413 HOBr Hypobromous acid hobr  
414 HOBr+ Hypobromous acid cation hobr+  
415 HOI Hypoiodous acid hoi  
416 FHF Hydrogen difluoride fhf  
417 FHF- Hydrogen difluoride anion fhf-  
418 NH2F monofluoroamine nh2f  
419 H2F2 Hydrogen fluoride dimer h2f2  
420 CD3F methylfluoride-d3 cd3f  
421 CD3Cl methyl chloride d3 cd3cl  
422 CH3I methyl iodide ch3i  
423 SiH3I Silyl Iodide sih3i  
424 Ne2 Neon diatomic ne2  
425 C3H3 Propargyl radical propargyl  
426 C3H3- Propargyl anion c3h3-  
427 C3H3+ cyclopropenyl cation cpr+  
428 C3H3+ Propargyl cation c3h3+  
429 C3H5+ Allyl cation allyl+  
430 CH3CHCH 1-propenyl radical ch3chch  
431 Zn(CH3)2 dimethyl zinc dmz  
432 C3H6 Cyclopropane c3h6  
433 SiH2(CH3)2 dimethylsilane dms  
434 CN2 3H-Diazirin-3-ylidene cn2  
435 NCN Cyanoimidogen ncn  
436 N3- azide anion n3-  
437 HCNN diazomethyl radical hcnn  
438 CH2N2 diazirine ch2n2  
439 CH2NN diazomethane ch2nn  
440 CH3CN+ Acetonitrile cation ch3cn+  
441 CH3NC methyl isocyanide ch3nc  
442 CH3CHN methylmethaniminyl radical ch3chn  
443 NHCHNH2 aminomethanimine cn2h4  
444 C2H5N Aziridine c2h5n  
445 CH2CHNH2 aminoethene aminoethene  
446 CH2NCH3 N-methylmethanimine nmm  
447 CH3CHNH ethanimine ethanimine  
448 NH2BHNH2 diaminoborane nh2bhnh2  
449 NH2CH2NH2 diaminomethane nh2ch2nh2  
450 CH3NHCH3 Dimethylamine ch3nhch3  
451 NH2CH2NH3+ diaminoethane, protonated pdam  
452 Li2O+ dilithium oxide cation li2o+  
453 CNO- fulminate cno-  
454 NCO- cyanate nco-  
455 SCN thiocyanato radical scn  
456 SCN- thiocyanide anion scn-  
457 BO2 Boron dioxide bo2  
458 BO2- Boron dioxide anion bo2-  
459 BO2+ Boron dioxide cation bo2+  
460 N2O+ Nitrous oxide cation n2o+  
461 NNS Nitrogen sulfide nns  
462 PPO Phosphorus oxide phosphide ppo  
463 CO2 Carbon dioxide co2  
464 CO2- Carbon dioxide anion co2-  
465 CO2+ Carbon dioxide cation co2+  
466 OCS+ Carbonyl sulfide cation cos+  
467 SiO2 silicon dioxide sio2  
468 CS2- Carbon disulfide anion cs2-  
469 CS2+ Carbon disulfide cation cs2+  
470 GeS2 Germanium disulfide ges2  
471 SCTe Carbon sulfide Telluride scte  
472 NO2- Nitrogen dioxide anion no2-  
473 PO2 Phosphorus dioxide po2  
474 PO2- Phosphorus dioxide anion po2-  
475 PO2+ Phosphorus dioxide cation po2+  
476 AsO2 Aresenic dioxide aso2  
477 O3- Ozone anion o3-  
478 O3+ Ozone cation o3+  
479 SO2- Sulfur dioxide anion so2-  
480 SO2+ Sulfur dioxide cation so2+  
481 S3- Sulfur trimer anion s3-  
482 TeO2 Tellurium Dioxide teo2  
483 CS2H+ Carbon disulfide, protonated cs2h+  
484 HNCO Isocyanic acid hnco  
485 HOCN cyanic acid hocn  
486 HCO2- formate anion hco2-  
487 HNNO nitrosoazane hnno  
488 HCOO formate neutral radical hcoo  
489 HOCO+ Hydrocarboxyl cation hoco+  
490 HNO2 Nitrous acid hno2  
491 HNO2+ nitrous acid cation hno2+  
492 CH2CO+ Ketene cation ch2co+  
493 HCCOH ethynol hccoh  
494 Mg(OH)2 Magnesium dihydroxide h2mgo2  
495 CH2O2 Dioxirane diox  
496 H2O3 Hydrogen trioxide h2o3  
497 NaOCH3 Sodium methoxide naoch3  
498 CH2CHO Vinyloxy radical ch2cho  
499 CH3CO Acetyl radical ch3co  
500 CH3CO- Acetyl anion ch3co-  
501 CH3CO+ acetyl cation ch3co+  
502 CHONH2 formamide formamide  
503 CH2OOH CH2OOH radical ch2ooh  
504 CH3OO methylperoxy radical ch3oo  
505 CH3OO- methylperoxy anion ch3oo-  
506 CH3OO+ methylperoxy cation ch3oo+  
507 CH2CHOH ethenol ch2choh  
508 H2CONH2+ protonated formamide h2conh2+  
509 NH3CHO+ Formamide, N-Protonated nh3cho+  
510 CH2(OH)2 methanediol ch2o2h2  
511 CH3OOH Methyl peroxide ch3ooh  
512 H2OH2CO water formaldehyde dimer h2oh2co  
513 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
514 CH3CH2O Ethoxy radical ethoxy  
515 CH3OCH2 methoxymethyl radical ch3och2  
516 CH3CH2OH Ethanol etoh  
517 CH3OCH3 Dimethyl ether meome  
518 CH3OHH2O methanol water dimer ch3ohh2o  
519 H2OCH3OH water methanol dimer h2och3oh  
520 ZnF2 Zinc difluoride znf2  
521 FCN Cyanogen fluoride fcn  
522 ClCN chlorocyanogen clcn  
523 ICN Cyanogen iodide icn  
524 BeF2 Beryllium fluoride bef2  
525 MgF2 Magnesium fluoride mgf2  
526 BeCl2 Beryllium chloride becl2  
527 MgCl2 Magnesium dichloride mgcl2  
528 CaCl2 Calcium Chloride cacl2  
529 ZnCl2 Zinc dichloride zncl2  
530 CaF2 Calcium difluoride caf2  
531 BrNO Nitrosyl bromide brno  
532 INO Nitrosyl iodide ino  
533 CF2- Difluoromethylene anion cf2-  
534 CF2+ Difluoromethylene cation cf2+  
535 CCl2 dichloromethylene ccl2  
536 CCl2- dichloromethylene anion ccl2-  
537 CCl2+ dichloromethylene cation ccl2+  
538 SiCl2 Dichlorosilylene sicl2  
539 GeF2 Germanium difluoride gef2  
540 FOO Dioxygen monofluoride radical foo  
541 ClOO chloroperoxy radical cloo  
542 ClOO+ chloroperoxy cation cloo+  
543 OClO+ Chlorine dioxide cation oclo+  
544 ClS2 Sulfur chloride cls2  
545 NF2 Difluoroamino radical nf2  
546 NF2+ Difluoroamino cation nf2+  
547 F2O Difluorine monoxide f2o  
548 SF2- sulfur difluoride anion sf2-  
549 SF2+ sulfur difluoride cation sf2+  
550 Cl2O Dichlorine monoxide cl2o  
551 SCl2 Sulfur dichloride scl2  
552 BrOCl Bromine hypochlorite brocl  
553 BrOBr Bromine oxide brobr  
554 F3- trifluoride anion f3-  
555 Cl3- trichloride anion cl3-  
556 I3- triiodide i3-  
557 HCCF+ fluoroacetylene cation hccf+  
558 HFCO formyl fluoride hfco  
559 COHCl Formyl chloride cohcl  
560 COHBr Formyl bromide cohbr  
561 BHF2 Difluoroborane bhf2  
562 BHCl2 Borane, dichloro- bhcl2  
563 HOClO Chlorous acid hoclo  
564 CH2FCl fluorochloromethane ch2fcl  
565 CH2FI fluoroiodomethane ch2fi  
566 CH2ClI chloroiodomethane ch2cli  
567 CH2BrI bromoiodomethane ch2bri  
568 CH2I2 Diiodomethane ch2i2  
569 CH2CHF+ fluoroethene cation ch2chf+  
570 C2H3Cl Ethene, chloro- ch2chcl  
571 C2H3Br vinyl bromide c2h3br  
572 C2H3I Vinyl iodide c2h3i  
573 CH3OCl methyl hypochlorite ch3ocl  
574 C2H5F fluoroethane c2h5f  
575 CH3CH2Cl Ethyl chloride c2h5cl  
576 CH3SiFH2 fluoromethylsilane ch3sifh2  
577 C2H5I Ethyl iodide c2h5i  
578 KrF2 Krypton difluoride krf2  
579 XeF2 Xenon difluoride xef2  
580 C4+ Carbon tetramer cation c4+  
581 C2H3CCH 1-Buten-3-yne c2h3cch  
582 C4H4 cyclobutadiene cbd  
583 H2CCCCH2 Butatriene h2cccch2  
584 C4H6 Cyclobutene c822355  
585 C4H6 Methylenecyclopropane c6142730  
586 CH2CCHCH3 1,2-Butadiene butad12  
587 CH2CHCHCH2 1,3-Butadiene c106990  
588 CH3CCCH3 2-Butyne c503173  
589 CH3CHCHCH2 methylallyl radical c4h7  
590 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
591 CH3CHCHCH3 2-Butene, (E)- bute2e  
592 CH3CHCHCH3 2-Butene, (Z)- bute2z  
593 B(CH3)3 trimethylborane bme3  
594 Al(CH3)3 trimethyl aluminum tma  
595 C(CH3)3 Tert-butyl radical tbutyl  
596 CH2CH(CH3)2 Isobutyl radical isobutyl  
597 CH3CHCH2CH3 2-Butyl radical butyl2  
598 CH3CH(CH3)CH3 Isobutane isobutane  
599 SiH(CH3)3 trimethylsilane trimsi  
600 C2N2+ Cyanogen cation c2n2+  
601 P4 Phosphorus tetramer p4  
602 HCCCN Cyanoacetylene hcccn  
603 C3H3N acrylonitrile ch2chcn  
604 C3H3N+ acrylonitrile cation ch2chcn+  
605 CH5N3 Guanidine guanidine  
606 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
607 CH6N3+ guanidinium ch6n3+  
608 C3H7N Cyclopropylamine cpram  
609 C3H7N Azetidine azet  
610 C2H8N2 Ethylenediamine ethdiam  
611 CH3NHNHCH3 dimethyl hydrazine dmh  
612 CH3CH(NH2)CH3 2-Propanamine pram2  
613 N(CH3)3 Trimethylamine trimeam  
614 As(CH3)3 trimethyl arsine tmas  
615 Li2O2 dilithium dioxide li2o2  
616 B2O2 Diboron dioxide b2o2  
617 CO3 Carbon trioxide co3  
618 CO3-- carbonate co3--  
619 NO3 Nitrogen trioxide no3  
620 NO3+ nitrogen trioxide cation no3+  
621 SO3- Sulfur trioxide anion so3-  
622 SO3+ Sulfur trioxide cation so3+  
623 SeO3 selenium trioxide seo3  
624 TeO3 Tellurium trioxide teo3  
625 HCO3- bicarbonate anion hco3-  
626 HNO3 Nitric acid hno3  
627 HSO3 Hydroxysulfonyl radical hso3  
628 C2H2CO cyclopropenone c2h2co  
629 HCCCHO 2-propynal hcccho  
630 C2H2O2+ Ethanedial cation c2h2o2+  
631 H2CO3 Carbonic acid h2co3  
632 H2CS3 thiocarbonic acid h2cs3  
633 H2NO3+ Nitric Acid, Protonated h2no3+  
634 C2H3NO Nitrosoethylene c2h3no  
635 CH3COO- acetate anion ch3coo-  
636 CH3ONO Methyl nitrite ch3ono  
637 H3BO3 Boric acid h3bo3  
638 H3CO3+ carbonic acid, protonated h3co3+  
639 C3H4O 2-Propyn-1-ol c107197  
640 C3H4O allenol c9000071  
641 C3H4O Cyclopropanone cpone  
642 C3H4O Methylketene c6004440  
643 NH2CONH2+ Urea cation urea+  
644 NH2CSNH2 Thiourea thiourea  
645 C2H4O2 1,3-dioxetane c2h4o2  
646 CH3COOH Acetic acid ch3cooh  
647 CH3OCHO methyl formate ch3ocho  
648 CHOCH2OH hydroxy acetaldehyde haa  
649 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
650 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
651 HCOOHH2O Formic acid water dimer hcoohh2o  
652 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
653 CH3CONH2 Acetamide acetamide  
654 C2H5OO ethylperoxy radical c2h5oo  
655 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
656 C3H6O Propylene oxide prox  
657 CH3COCH3 Acetone acetone  
658 CH3COCH3- acetone anion ch3coch3-  
659 C3H6S Thietane thietane  
660 C3H6S Thiirane, methyl- methiirane  
661 CH3CSCH3 Thioacetone ch3csch3  
662 C2H6O2 1,2-Ethanediol ethdiol  
663 CH3OOCH3 dimethylperoxide dmp  
664 CH3SOCH3 Dimethyl sulfoxide dmso  
665 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
666 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
667 CH3COHCH3+ acetone, protonated acetoneh+  
668 HOCH2CH2NH2 monoethanolamine mea  
669 CH3CHOHCH3 Isopropyl alcohol isoproh  
670 C3H7SH 1-Propanethiol prsh  
671 CH3CHSHCH3 2-Propanethiol isoprsh  
672 CH3SCH2CH3 Ethane, (methylthio)- etsme  
673 H2OCH3OCH3 water dimethylether dimer h2och3och3  
674 Na2F2 Sodium Fluoride Dimer na2f2  
675 Na2Cl2 Disodium dichloride na2cl2  
676 C2F2 difluoroacetylene c2f2  
677 C2Cl2 dichloroacetylene c2cl2  
678 C2Cl2+ dichloroacetylene cation c2cl2+  
679 ClNO2 Nitryl chloride clno2  
680 BrONO Bromine nitrite brono  
681 N2F2 (Z)-Difluorodiazene n2f2_z  
682 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
683 COFCl Carbonic chloride fluoride cofcl  
684 CCl2O Phosgene cl2co  
685 Cl2CS Thiophosgene cl2cs  
686 COBr2 Carbonic dibromide cobr2  
687 BF3 Borane, trifluoro- bf3  
688 BF3- Borane, trifluoro- anion bf3-  
689 AlF3 Aluminum trifluoride alf3  
690 AlF2Cl Aluminum chloride difluoride alclf2  
691 AlFCl2 Aluminum dichloride fluoride alcl2f  
692 AlCl3 Aluminum trichloride alcl3  
693 BBr3 Boron tribromide bbr3  
694 AlBr3 Aluminum Bromide albr3  
695 ClO3 Chlorine trioxide clo3  
696 ClO3- chlorate anion clo3-  
697 BrO3- Bromate anion bro3-  
698 CF3 Trifluoromethyl radical cf3  
699 CCl3 Trichloromethyl radical ccl3  
700 CCl3- Trichloromethyl anion ccl3-  
701 CCl3+ Trichloromethyl cation ccl3+  
702 SiCl3 trichlorosilyl radical sicl3  
703 SiCl3+ trichlorosilyl cation sicl3+  
704 FOOF Perfluoroperoxide foof  
705 F2SO Thionyl Fluoride f2so  
706 FSSF Difluorodisulfane fssf  
707 S2F2 Thio-thionyl fluoride s2f2  
708 SOCl2 thionyl chloride socl2  
709 SeOCl2 selenium oxychloride seocl2  
710 NF3- Nitrogen trifluoride anion nf3-  
711 NF3+ Nitrogen trifluoride cation nf3+  
712 PF3 Phosphorus trifluoride pf3  
713 AsF3 Arsenic trifluoride asf3  
714 PCl3 Phosphorus trichloride pcl3  
715 SbF3 Antimony Trifluoride sbf3  
716 SbCl3 Antimony Trichloride sbcl3  
717 PBr3 Phosphorus tribromide pbr3  
718 AsBr3 Arsenic tribromide asbr3  
719 NI3 Nitrogen triiodide ni3  
720 PI3 Phosphorus triiodide pi3  
721 ClSSCl Disulfur dichloride s2cl2  
722 SF3 Sulfur trifluoride sf3  
723 BrF3 Bromine trifluoride brf3  
724 IF3 iodone trifluoride if3  
725 CHF2Cl difluorochloromethane chf2cl  
726 CHFCl2 fluorodichloromethane chfcl2  
727 CDCl3 trichloromethane-d cdcl3  
728 CHCl3 Chloroform chcl3  
729 SiHCl3 Trichlorosilane sihcl3  
730 CHF2I difluoroiodomethane chf2i  
731 CHFClI fluorochloroiodomethane chfcli  
732 CHCl2I dichloroiodomethane chcl2i  
733 CHClBr2 Methane, dibromochloro- chclbr2  
734 CHBr3 bromoform chbr3  
735 CHI3 Iodoform chi3  
736 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
737 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
738 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
739 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
740 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
741 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
742 C2H2Br2 1,1-dibromoethene c2h2br2  
743 CH2FCHO Fluoroacetaldehyde ch2fcho  
744 CH3COF Acetyl fluoride ch3cof  
745 CH2ClCHO chloroacetaldehyde ch2clcho  
746 CH3COCl Acetyl Chloride ch3cocl  
747 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
748 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
749 CH2CFCH3 2-fluoropropene 2fpro  
750 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
751 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
752 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
753 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
754 CH3CHClCH3 Propane, 2-chloro- prcl2  
755 CH3CH2CH2Br n-propyl bromide prbr  
756 CH3CHBrCH3 i-propyl bromide iprbr  
757 C3H9O+ trimethyl oxonium cation c3h9o+  
758 C5H5 cyclopentadienyl radical c5h5  
759 C5H5- cylopentadienyl anion c5h5-  
760 C5H6 1,3-Cyclopentadiene c542927  
761 C5H6 1-Buten-3-yne, 2-methyl- c78808  
762 C5H6 3-Penten-1-yne, (E)- c2004695  
763 C5H6 3-Penten-1-yne, (Z)- c1574409  
764 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
765 C5H6 Cyclopropylacetylene c6746947  
766 C5H7 1,3-pentadienyl radical pdyl  
767 C5H7 cyclopentenyl radical cpyl  
768 C5H8 1,2-Butadiene, 3-methyl- c598254  
769 C5H8 1,2-Pentadiene c591957  
770 C5H8 1,3-Butadiene, 2-methyl- c78795  
771 C5H8 1,3-Pentadiene, (E)- c2004708  
772 C5H8 1,3-Pentadiene, (Z)- c1574410  
773 C5H8 1,4-Pentadiene c591935  
774 C5H8 1-pentyne a1pentyne  
775 C5H8 2,3-Pentadiene c591968  
776 C5H8 Cyclobutane, methylene- c1120565  
777 C5H8 Cyclopentene c142290  
778 CH3CCCH2CH3 2-Pentyne 2pentyne  
779 C5H10 1-Butene, 2-methyl- c563462  
780 C5H10 2-Butene, 2-methyl- c513359  
781 C5H10 2-Pentene, (E)- c646048  
782 C5H10 2-Pentene, (Z)- c627203  
783 C5H10 Cyclopentane c287923  
784 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
785 CH2CHCH2CH2CH3 1-pentene pentene  
786 C5H11 2-Methylbut-2-yl radical c4348350  
787 C5H12 Butane, 2-methyl- buta2  
788 C5H12 Pentane pentane  
789 C5H12 Propane, 2,2-dimethyl- neopentane  
790 Si(CH3)4 tetramethylsilane tms  
791 N2O3 Dinitrogen trioxide n2o3  
792 C3H2N2 Malononitrile c3h2n2  
793 C3H3N2 imidazolyl radical im  
794 C3H3N2- imidizolyl anion im-  
795 C2H3N3 1H-1,2,4-Triazole c288880  
796 C4H4N pyrrolide radical c4h4n  
797 C4H4N- pyrrolide anion c4h4n-  
798 C3H4N2 1H-Pyrazole 1hpyraz  
799 C4H5N (E)-2-Butenenitrile c627269  
800 C4H5N (Z)-2-Butenenitrile c1190767  
801 C4H5N 2H-pyrrole pyrrole2  
802 C4H5N 3H-pyrrole pyrrole3  
803 C4H5N Cyclopropanecarbonitrile c5500210  
804 CH2CHCH2CN Allylcyanide ch2chch2cn  
805 C3H6N2 3-Aminopropionitrile c151188  
806 C5H8 Bicyclo[2.1.0]pentane c185944  
807 C5H8 Spiropentane c157404  
808 C4H9N Cyclobutylamine cbam  
809 C4H9N Pyrrolidine pyrrolidine  
810 C3H10N2 1,2-Diaminopropane diampr12  
811 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
812 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
813 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
814 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
815 NC4H12+ tetramethyl ammonium cation nc4h12+  
816 C3O2+ Carbon suboxide cation c3o2+  
817 CaCO3 Calcium Carbonate caco3  
818 ONONO Nitrosyl nitrite onono  
819 PO4--- phosphate po4---  
820 SO4-- sulfate so4--  
821 HOONO2 peroxy nitric acid hoono2  
822 HSO4- bisulfate anion hso4-  
823 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
824 C3H2O2 Propiolic acid c3h2o2  
825 CHOCOOH oxo acetic acid oaa  
826 H2SO4 Sulfuric acid h2so4  
827 H2SeO4 Selenic acid h2seo4  
828 CH3C(O)OO acetyl peroxy radical ch3coo2  
829 CH3NO3 Methyl nitrate ch3no3  
830 H3PO4 Phosphoric Acid h3po4  
831 C4H4O+ Furan cation furan+  
832 C4H4S Thiophene furans  
833 C3H4O2 β–Propiolactone beta  
834 C3H4O2 2-Propenoic acid propenoic2  
835 C3H4O2 Methyl glyoxal megly  
836 C3H4O2 propanedial propanedial  
837 C3H4O2 propenalol propenalol  
838 HOCHCCHOH allenediol aldiol  
839 C2H4O3 1,2,3-trioxolane c2h4o3  
840 C2H4O3 trioxolane124 triox  
841 HOCH2COOH Hydroxyacetic acid hac  
842 CH2CHCONH2 Acrylamide c79061  
843 CH5N3S Hydrazinecarbothioamide c79196  
844 H2NCH2COOH Glycine glycine  
845 C4H6O cis-2-butenal butenal2c  
846 C4H6O Cyclobutanone cbutone  
847 C4H6O Furan, 2,3-dihydro- furan23h  
848 C4H6O Furan, 2,5-dihydro- furan25h  
849 CH2CHOCHCH2 Vinyl ether vinylether  
850 CHOCHCHCH3 2-Butenal butenal2  
851 C4H6S Thiophene, 2,3-dihydro- thiop23h  
852 C4H6S Thiophene, 2,5-dihydro- thiop25h  
853 C2H6N2O Urea, methyl- c598505  
854 C3H6O2 1,3-Dioxolane dioxolane  
855 CH3CH2COOH Propanoic Acid propanoic  
856 CH3COOCH3 methyl acetate aame  
857 CH3SSSCH3 dimethyl trisulfide c2h6s3  
858 C3H7NO dimethylformamide dmf  
859 C3H7NO Propanamide propanam  
860 C2H3OC2H5 Ethene, ethoxy- c109922  
861 C4H8O Cyclobutanol c2919235  
862 C4H8O Furan, tetrahydro- thf  
863 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
864 CH3COCH2CH3 2-Butanone buta2one  
865 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
866 CHOCH2CH2CH3 Butanal butanal  
867 C3H8O2 1,3-Propanediol c504632  
868 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
869 C3H8O2 Methane, dimethoxy- c109875  
870 C3H8O2 Propylene glycol c57556  
871 C3H8S2 1,3-Propanedithiol c109808  
872 C4H10O 1-Butanol butanol1  
873 C4H10O 1-Propanol, 2-methyl- c78831  
874 C4H10O 2-Butanol, (.+/-.)- butanol2  
875 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
876 C4H10O Ethoxy ethane etoet  
877 C4H10O Propane, 2-methoxy- c598538  
878 C4H10O+ 1-Butanol cation butanol1+  
879 C2H5SC2H5 Diethyl sulfide etset  
880 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
881 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
882 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
883 FNO3 Fluorine nitrate fno3  
884 ClONO2 Chlorine nitrate clono2  
885 TiCl4 Titanium tetrachloride ticl4  
886 ClO4- perchlorate anion clo4-  
887 BF4- tetrafluoroboron anion bf4-  
888 ClFO3 Perchloryl fluoride clfo3  
889 SO2F2 Sulfuryl fluoride so2f2  
890 SO2Cl2 Sulfuryl chloride so2cl2  
891 F3NO Nitrogen trifluoride oxide f3no  
892 F3PO Phosphoryl fluoride pf3o  
893 Cl3PO Phosphoryl chloride pcl3o  
894 CF4 Carbon tetrafluoride cf4  
895 SiF4 Silicon tetrafluoride sif4  
896 CFCl3 Trichloromonofluoromethane cfcl3  
897 CCl4 Carbon tetrachloride ccl4  
898 CCl4+ Carbon tetrachloride cation ccl4+  
899 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
900 SiCl4 Silane, tetrachloro- sicl4  
901 CF3I trifluoroiodomethane cf3i  
902 CBrCl3 Methane, bromotrichloro- cbrcl3  
903 CBr2F2 Methane, dibromodifluoro- cbr2f2  
904 GeCl4 Germanium Tetrachloride gecl4  
905 CCl3I trichloroiodomethane ccl3i  
906 CFClBrI fluorochlorobromoiodomethane cfclbri  
907 CF2I2 difluorodiiodomethane cf2i2  
908 CCl2I2 dichlorodiiodomethane ccl2i2  
909 CBr3I tribromoiododmethane cbr3i  
910 GeBr4 Germanium tetrabromide gebr4  
911 CI4 tetraiodomethane ci4  
912 SiI4 silicon tetraiodide sii4  
913 SCl4 Sulfur tetrachloride scl4  
914 C2HF3 Trifluoroethylene c2hf3  
915 C2HF3+ Trifluoroethylene cation c2hf3+  
916 CHClCCl2 Trichloroethylene chclccl2  
917 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
918 HClO4 perchloric acid hclo4  
919 HSO3F Fluorosulfonic acid hso3f  
920 CF3OH trifluoromethanol cf3oh  
921 CHClCCHCl 1,3-dichloroallene chclcchcl  
922 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
923 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
924 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
925 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
926 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
927 SiCl3CH3 methyltrichlorosilane sicl3ch3  
928 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
929 NH3BCl3 Amminetrichloroboron nh3bcl3  
930 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
931 C3H5ClO Oxirane, (chloromethyl)- c106898  
932 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
933 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
934 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
935 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
936 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
937 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
938 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
939 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
940 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
941 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
942 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
943 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
944 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
945 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
946 C4H9F 1-fluorobutane butaf1  
947 CH3CHFCH2CH3 2-fluorobutane butaf2  
948 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
949 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
950 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
951 XeF4 Xenon tetrafluoride xef4  
952 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
953 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
954 C6H4 Benzyne benzyne  
955 C6H5 phenyl phenyl  
956 C6H5- phenyl anion phenyl-  
957 C6H6 2,4-Hexadiyne hexadiyne  
958 C6H6 3,4-Dimethylenecyclobutene cb34m  
959 C6H6 Benzene benzene  
960 C6H6 Dewar Benzene dewar  
961 C6H6 Trimethylenecycopropane tmcp  
962 C6H6+ Benzene cation c6h6+  
963 C6H8 (E)-hexa-1,3,5-triene c821078  
964 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
965 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
966 C6H8 1,3-Cyclohexadiene cyhexadiene13  
967 C6H8 1,4-Cyclohexadiene cyhexadiene14  
968 C6H8 3-Methylenecyclopentene c930267  
969 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
970 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
971 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
972 C6H10 1,3-Hexadiene, (E)- hexdi13e  
973 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
974 C6H10 1,4-Hexadiene, (E)- hexdi14t  
975 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
976 C6H10 1-Butyne, 3,3-dimethyl- c917920  
977 C6H10 1-Hexyne hexyne1  
978 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
979 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
980 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
981 C6H10 2-Hexyne c764352  
982 C6H10 cyclohexene cyclohexene  
983 C6H10 Cyclopentene, 1-methyl- c693890  
984 C6H10 Cyclopentene, 3-methyl- c1120623  
985 C6H10 Cyclopentene, 4-methyl- c1759815  
986 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
987 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
988 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
989 C6H12 (E)-2-Hexene e2hexene  
990 C6H12 (E)-3-methylpent-2-ene c616126  
991 C6H12 (E)-hex-3-ene e3hexene  
992 C6H12 (Z)-3-methylpent-2-ene c922623  
993 C6H12 (Z)-hex-2-ene z2hexene  
994 C6H12 (Z)-hex-3-ene z3hexene  
995 C6H12 2,3-dimethyl-but-2-ene tmeet  
996 C6H12 3-methylenepentane c760214  
997 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
998 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
999 C6H12 Cyclohexane cyclohexane  
1000 C6H12 Cyclopentane, methyl- c96377  
1001 C6H12 Ethylcyclobutane c4806615  
1002 C6H14 Butane, 2,2-dimethyl- buta22  
1003 C6H14 Butane, 2,3-dimethyl- buta23  
1004 C6H14 Hexane hexane  
1005 C6H14 Pentane, 2-methyl- penta2  
1006 C6H14 Pentane, 3-methyl- penta3  
1007 C4N2 2-Butynedinitrile c4n2  
1008 C2H2N4 sym-tetrazine ttz  
1009 C3H3N3 1,3,5-Triazine triazine135  
1010 CH3N5 5-Aminotetrazole c4418615  
1011 C4H4N2 1,3-Diazine diazine13  
1012 C4H4N2 Pyrazine pyrazine  
1013 C4H4N2 Pyridazine pyridazine  
1014 C4H4N2 Succinonitrile c110612  
1015 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
1016 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
1017 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
1018 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
1019 C5H5N E-2,4-pentadienenitrile bdcn  
1020 C5H5N Pyridine pyridine  
1021 B3N3H6 borazine borazine  
1022 C6H6 Fulvene fulvene  
1023 C4H6N2 1H-Imidazole, 2-methyl- c693981  
1024 C5H7N (E)-2-Pentenenitrile c26294984  
1025 C5H7N (E)-3-Pentenenitrile c16529661  
1026 C5H7N (Z)-2-Pentenenitrile c25899507  
1027 C5H7N 1H-Pyrrole, 1-methyl- c96548  
1028 C5H7N Cyclobutanecarbonitrile c4426113  
1029 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
1030 C5H9N Butanenitrile, 2-methyl- c18936179  
1031 C5H9N Pentanenitrile c110598  
1032 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
1033 C6H10 Bicyclo[3.1.0]hexane c285585  
1034 C5H11N Cyclopentanamine cypentam  
1035 C5H11N Piperidine piper  
1036 C4H12N2 1,2-Butanediamine c4426486  
1037 C4H12N2 2-Methyl-1,2-propanediamine c811938  
1038 Li2CO3 Lithium Carbonate li2co3  
1039 Na2CO3 Sodium Carbonate na2co3  
1040 C2O4-- oxalate anion c2o4  
1041 N2O4 Dinitrogen tetroxide n2o4  
1042 C2H3NO3 Oxamic acid oxamic  
1043 C4H4O2 2(5H)-Furanone furanone  
1044 C4H4O2 2-Oxetanone, 4-methylene- c674828  
1045 C2H4N2O2 Oxalamide oxalamide  
1046 C2H4CO3 Ethylene carbonate etco3  
1047 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
1048 C3H4S3 1,3-Dithiolane-2-thione c822388  
1049 C2H4O4 Formic acid dimer fadimer  
1050 C4H5NO 3-Methylisoxazole isox3m  
1051 C4H5NO Isoxazole, 5-methyl- c5765446  
1052 C4H5NS 4-Methylthiazole c693958  
1053 C5H6O 2-methylfuran furan2m  
1054 C5H6O 3-Methylfuran furan3m  
1055 C5H6S Thiophene, 2-methyl- c554143  
1056 C5H6S Thiophene, 3-methyl- c616444  
1057 C4H6O2 2,3-Butanedione c431038  
1058 C4H6O2 2-Propenoic acid, methyl ester c96333  
1059 C4H6O2 Crotonic Acid crot  
1060 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
1061 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
1062 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
1063 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
1064 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
1065 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
1066 C4H6OS Vinyl sulfoxide c1115157  
1067 CH6N4S Carbonothioic dihydrazide thiacarb  
1068 C2H6N2O2 (E)-Azodioxymethane c37765154  
1069 C2H6N2O2 Dimethylnitroamine c4164287  
1070 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
1071 C2H6O3S Sulfurous acid, dimethyl ester c616422  
1072 C4H7NO 2-Pyrrolidinone c616455  
1073 C4H7NO Ethoxyacetonitrile etoaccn  
1074 C4H7NO Methacrylamide c79390  
1075 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
1076 HCONH2CN2H4 formamide aminomethanimine dimer d13  
1077 C3H7ONO Propyl nitrite prono  
1078 CH3CH(CH3)ONO Isopropyl nitrite c541424  
1079 CH3CH(NH2)COOH Alanine alanine  
1080 CH3NHCH2COOH Sarcosine sarcosine  
1081 NH2CH2CH2COOH β–alanine betaalanine  
1082 NH2COOC2H5 Urethane urethane  
1083 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
1084 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
1085 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
1086 NH2CONHC2H5 Urea, ethyl- c625525  
1087 C4H8O2 1,3-Dioxane dioxan13  
1088 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
1089 C4H8O2 1,4-Dioxane dioxan14  
1090 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
1091 C4H8OS s-Ethyl thioacetate c625605  
1092 C3H8O3 1,2,3-Propanetriol glycerin  
1093 C3H8O2S (Methylsulfonyl)ethane c594434  
1094 C4H9NO Butanamide c541355  
1095 C4H9NO Propanamide, 2-methyl- c563837  
1096 C5H10O 2-Butanone, 3-methyl- c563804  
1097 C5H10O 2H-Pyran, tetrahydro- c142687  
1098 C5H10O 2-Pentanone mpk  
1099 C5H10O Cyclopentanol c96413  
1100 C5H10O Oxetane, 3,3-dimethyl- c6921353  
1101 C5H10O Pentanal pal  
1102 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
1103 C5H10S 3-Ethylthio-1-propene c5296628  
1104 C5H10S Cyclopentanethiol c1679078  
1105 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
1106 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
1107 C4H10O2 1,1-Dimethoxyethane c534156  
1108 C4H10O2 1,3-Butanediol budiol13  
1109 C4H10O2 1,4-Butanediol budiol14  
1110 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
1111 C4H10OS Diethyl sulfoxide c70291  
1112 C4H10S2 1,4-Butanedithiol budisl14  
1113 C4H11NO Diethylhydroxylamine c3710847  
1114 C5H12O 1-Butanol, 2-methyl- c137326  
1115 C5H12O 1-Butanol, 3-methyl- c123513  
1116 C5H12O 1-Pentanol pentanol1  
1117 C5H12O 2-Butanol, 3-methyl- c598754  
1118 C5H12O 2-Pentanol peol2  
1119 C5H12O 3-Pentanol pentan3ol  
1120 C5H12O Butane, 1-methoxy- meobu  
1121 C5H12O Propane, 1-ethoxy- proet  
1122 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1123 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1124 C5H12S 1-Butanethiol, 3-methyl- c541311  
1125 C5H12S 1-Pentanethiol c110667  
1126 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1127 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1128 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1129 C5H12S Butane, 1-(methylthio)- c628295  
1130 C5H12S Ethyl propyl sulfide c4110503  
1131 C5H12S Propane, 2-(ethylthio)- c5145993  
1132 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1133 CF3CN Acetonitrile, trifluoro- cf3cn  
1134 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1135 B2F4 Diboron tetrafluoride b2f4  
1136 C2F4 Tetrafluoroethylene c2f4  
1137 C2F4+ Tetrafluoroethylene cation c2f4+  
1138 C2FCl3 fluorotrichloroethene c2fcl3  
1139 C2Cl4 Tetrachloroethylene c2cl4  
1140 PF5 Phosphorus pentafluoride pf5  
1141 AsF5 Arsenic pentafluoride asf5  
1142 PCl5 Phosphorus pentachloride pcl5  
1143 SF5 Sulfur pentafluoride sf5  
1144 SbCl5 Antimony pentachloride sbcl5  
1145 BrF5 bromine pentafluoride brf5  
1146 ClF5 chlorinepentafluoride clf5  
1147 IF5 pentafluoroiodine if5  
1148 CF3CHO trifluoroacetaldehyde cf3cho  
1149 CCl3CHO trichloroacetaldehyde ccl3cho  
1150 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1151 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1152 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1153 CF3COOH trifluoroacetic acid cf3cooh  
1154 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1155 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1156 C4H8Cl2 1,4-Dichlorobutane c110565  
1157 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1158 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1159 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1160 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1161 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1162 C5H11Cl Pentane, 1-chloro- pencl1  
1163 C6H5CH2 benzyl radical benzyl  
1164 C6H5CH3 toluene toluene  
1165 C7H8 cycloheptatriene cht  
1166 C7H8 Norbornadiene norbor  
1167 C7H8 Quadricyclane qucy  
1168 C7H12 Norbornane nor  
1169 C7H14 cycloheptane c7h14  
1170 C7H16 2-methylhexane 2mhex  
1171 C7H16 3-methylhexane hex3m  
1172 C7H16 heptane heptane  
1173 C6H7N 2-Methylpyridine mp  
1174 C6H5NH2 aniline aniline  
1175 C6H13N 2-Methylpiperidine pip2m  
1176 C6H13N cyclohexanamine cham  
1177 C6H15N triethylamine tea  
1178 N2O5 Dinitrogen pentoxide n2o5  
1179 C4H2O3 Maleic Anhydride malan  
1180 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1181 C5H4O2 furfural furfural  
1182 C6H5O phenoxy radical phenoxy  
1183 C5H5NO 2(1H)-Pyridinone c72762006  
1184 C5H5NO 2(3H)-Pyridinone c9000048  
1185 C5H5NO 2(5H)-Pyridinone c9000037  
1186 C5H5NO 2-Pyridinol c109104  
1187 C5H5NO 3(2H)-Pyridinone c9000004  
1188 C5H5NO 3(4H)-Pyridinone c9000026  
1189 C5H5NO 3(6H)-Pyridinone c9000015  
1190 C5H5NO 3-Pyridinol c109002  
1191 C5H5NO 4(1H)-Pryidinone c9000060  
1192 C5H5NO 4(3H)-Pryidinone c9000059  
1193 C5H5NO 4-Pyridinol c626642  
1194 C6H5OH phenol phenol  
1195 C6H6O 2,4-Cyclohexadienone c24599573  
1196 C6H5SH Benzenethiol phsh  
1197 HO2CCHNH2CH2OH Serine serine  
1198 C4H8O2S Sulfolane sulfolane  
1199 CH(C2H3)3 trivinyl methane tvm  
1200 C6H10O cyclohexanone chexo  
1201 C6H12O hexanal c6h12o  
1202 C3H7OC3H7 di-n-propyl ether propr  
1203 CF3COCl trifluoroacetyl chloride cf3cocl  
1204 SF5Cl sulfur chloropentafluoride sf5cl  
1205 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1206 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1207 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1208 CCl3CHCl2 pentachloroethane ccl3chcl2  
1209 C6H5F Fluorobenzene bzf  
1210 C6H5Cl chlorobenzene bzcl  
1211 C6H5Br bromobenzene bzbr  
1212 C8H6 Calicene calicene  
1213 C6H5CCH phenylacetylene phac  
1214 C8H6 benzocyclobutadiene bcbd  
1215 C8H6 Pentalene pentalene  
1216 C6H5CHCH2 Styrene styrene  
1217 C8H8 cubane cubane  
1218 C8H8 cyclooctatetraene cot  
1219 C6H5CH2CH3 Ethylbenzene etbz  
1220 CH3C6H4CH3 meta-xylene mxylene  
1221 CH3C6H4CH3 paraxylene pxylene  
1222 C8H14 Bicyclo[2.2.2]octane bico222  
1223 C8H16 cyclooctane cyclooct  
1224 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1225 C8H18 Octane c8h18  
1226 C6H5CN phenyl cyanide phcn  
1227 C6H12N2 Triethylenediamine ted  
1228 C4O4-- squarate dianion c4o4--  
1229 S8 Octasulfur s8  
1230 C6H4O2 parabenzoquinone pbq  
1231 C4H4N2O2 Uracil uracil  
1232 C6H5CHO benzaldehyde benzal  
1233 C6H5OCH3 Anisole anisole  
1234 C5H9NO2 Proline proline  
1235 C6H12O2 Methyl pivalate c598981  
1236 C6H12O2 Hexanoic acid hexa  
1237 C4F4 tetrafluorcyclobutadiene c4f4  
1238 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
1239 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1240 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1241 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1242 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1243 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1244 C2F6 hexafluoroethane c2f6  
1245 IF7 Iodine heptafluoride if7  
1246 C6H4F2 metadifluorobenzene mdfb  
1247 C6H4F2 orthodifluorobenzene odfb  
1248 C6H4F2 1,4-difluorobenzene pdfb  
1249 C6H4Cl2 1,2-dichlorobenzene dcb12  
1250 C6H4Cl2 1,3-dichlorobenzene dcb13  
1251 C9H8 Indene indene  
1252 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1253 C9H12 n-propyl benzene prbz  
1254 C(CN)4 tetracyanomethane c5n4  
1255 C5H4N4 purine purine  
1256 C8H7N Indole indole  
1257 C6H5NO2 Nitrobenzene c6h5no2  
1258 C6H5COOH benzoic acid benzo  
1259 CH3COC6H5 acetophenone acph  
1260 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1261 C6H3F3 Benzene trifluoride 123 bzf3a  
1262 C10H8 Azulene azu  
1263 C10H16 adamantane adamantane  
1264 C6N4 Tetracyanoethylene tcne  
1265 C6N4- tetracyanoethylene anion tcne-  
1266 C10H22 Decane decane  
1267 C4F6 perfluorobutadiene c4f6  
1268 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1269 C3F8 perfluoropropane c3f8  
1270 Fe(CO)5 Iron pentacarbonyl ipc  
1271 Fe(C5H5)2 ferrocene fecp2  
1272 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1273 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1274 C12H8 Acenaphthylene acenaph  
1275 C12H10 biphenyl biphenyl  
1276 C12H10 Heptalene heptalene  
1277 C6H12O6 Inositol inositol  
1278 C6F6 hexafluorobenzene c6f6  
1279 C13H10 Fluorene fluorene  
1280 C14H10 Anthracene anth  
1281 C14H10 Phenanthrene phenanthrene  
1282 C14H14 Bibenzyl bibenzyl  
1283 C12H10N2 azobenzene azobenzene  
1284 C16H10 Pyrene pyrene  
1285 C18H12 Tetracene tetracene  
1286 C19H16 Triphenylmethane tpm  
1287 C24H12 Coronene coronene  
1288 C60 Buckminsterfullerene c60