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

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
4 D2 Deuterium diatomic 1ΣgD∞h
5 H2 Hydrogen diatomic 1ΣgD∞h
6 H2- hydrogen diatomic anion 2Σu+D∞h
7 H2+ Hydrogen cation 2Σg+D∞h
8 HD Deuterium hydride 1ΣgD∞h
9 He Helium atom 1SKh
10 He Helium atom   
11 He+ Helium atom cation 2SKh
12 HeH+ Helium hydride cation 1ΣC∞v
13 He2+ helium diatomic cation 2ΣuD∞h
14 Li Lithium atom 2SKh
15 Li- Lithium atom anion 1SKh
16 Na Sodium atom 2SKh
17 K Potassium atom 2SKh
18 LiH Lithium Hydride 1ΣC∞v
19 LiH+ lithium hydride cation 2ΣC∞v
20 NaH sodium hydride 1ΣC∞v
21 KH Potassium hydride 1ΣC∞v
22 Be Beryllium atom 1SKh
23 Be+ Beryllium atom cation 2SKh
24 Mg Magnesium atom 1SKh
25 Mg+ Magnesium atom cation 2SKh
26 Zn Zinc atom 1SKh
27 BeH beryllium monohydride 2ΣC∞v
28 MgH magnesium monohydride 2ΣC∞v
29 CaH Calcium monohydride 2ΣC∞v
30 ZnH+ Zinc, protonated   
31 BeH2 beryllium dihydride 1ΣgD∞h
32 BeH2+ Beryllium dihydride cation   
33 MgH2 magnesium dihydride 1ΣgD∞h
34 B Boron atom 2PKh
35 B Boron atom 4PKh
36 B+ Boron atom cation 1SKh
37 Al Aluminum atom 2PKh
38 Al- Aluminum atom anion 3PKh
39 Al+ Aluminum atom cation 1SKh
40 Ga Gallium atom 2P 
41 Ga- Gallium atom anion 3POh
42 Ga+ Gallium atom cation 1S 
43 BH Boron monohydride 1ΣC∞v
44 BH Boron monohydride 3ΠC∞v
45 AlH aluminum monohydride 1ΣC∞v
46 ScH+ Scandium monohydride cation 2ΣC∞v
47 GaH Gallium monohydride 1ΣC∞v
48 GaH+ Gallium monohydride cation 2ΣC∞v
49 BH2 boron dihydride 2A1C2v
50 AlH2 aluminum dihydride 2A1C2v
51 BH3 boron trihydride 1A1'D3h
52 BH3+ boron trihydride cation 2B2C2v
53 BH3+ boron trihydride cation  C2v
54 AlH3 aluminum trihydride 1A1'D3h
55 AlH3- aluminum trihydride anion  C3v
56 ScH3 Scandium trihydride 1A1'D3h
57 ScH3 Scandium trihydride 1A1C3v
58 BH4 borohydride 2B2C2v
59 BH4- borohydride anion 1A1Td
60 C Carbon atom 3P0Kh
61 C Carbon atom 3P1Kh
62 C- Carbon atom anion 2DKh
63 C+ Carbon atom cation 2PKh
64 Si Silicon atom 3PKh
65 Si Silicon atom 1SKh
66 Si- Silicon atom anion 4SKh
67 Si+ Silicon atom cation 2PKh
68 Ge Germanium atom 3PKh
69 Ge- Germanium anion 4SKh
70 Ge+ Germanium cation 2PKh
71 CH Methylidyne 2Π1/2C∞v
72 SiH Silylidyne 2ΠC∞v
73 SiH+ silicon monohydride cation 1ΣC∞v
74 GeH germylidene 2ΠC∞v
75 GeH+ Germaniun monohyrdide cation 1ΣC∞v
76 CH2 Methylene 3B1C2v
77 CH2 Methylene 3ΣGD∞h
78 CH2- methylene anion 2B1C2v
79 CH2+ methylene cation 2A1C2v
80 CH2+ methylene cation 2ΠD∞h
81 SiH2 silicon dihydride 1A1C2v
82 SiH2 silicon dihydride 3B1C2v
83 GeH2 germylene 1A1C2v
84 CH3 Methyl radical 2A1D3h
85 SiH3 Silyl radical 2A1C3v
86 SiH3+ Silyl cation 1A1'D3h
87 GeH3 Germyl radical 2A1C3v
88 GeH3+ germyl cation 1A1'D3h
89 CH4 Methane 1A1Td
90 CH4- Methane anion 2A1Td
91 CH4- Methane anion 2A1C3v
92 SiH2D2 silane-d2   
93 SiH4 Silane 1A1Td
94 GeH4 Germane 1A1Td
95 SiH5+ Silane, protonated   
96 N Nitrogen atom 4SKh
97 N+ Nitrogen atom cation 3PKh
98 P Phosphorus atom 4SKh
99 V+ Vanadium atom cation 5DKh
100 As Arsenic atomic 4SKh
101 As- Arsenic anion 3PKh
102 As+ Arsenic cation 3PKh
103 NH Imidogen 3Σ-C∞v
104 PH phosphorus monohydride 3Σ-C∞v
105 AsH Arsenic monohydride 3ΣC∞v
106 ND2 Amidogen-d2 2B1C2v
107 NH2 Amino radical 2B1C2v
108 NH2+ Amino cation 3B1C2v
109 NH2+ Amino cation 1A1C2v
110 PH2 Phosphino radical 2B1C2v
111 AsH2 Arsenic dihydride 2A1C2v
112 ND3 Ammonia-d3 1A1C3v
113 NH3 Ammonia 1A1C3v
114 NH3- Ammonia anion 2A1C3v
115 PH3 Phosphine 1A1C3v
116 PH3+ Phosphine cation 2A1C3v
117 AsH3 Arsine 1A1C3v
118 AsH3+ Arsine cation 2A1C3v
119 AsH4+ Arsonium   
120 NH4 Ammonium radical   
121 NH4+ ammonium cation 1A1Td
122 PH4 Phosphoranyl radical   
123 PH4+ phosphonium cation   
124 O Oxygen atom 3SKh
125 O+ Oxygen atom cation 4SKh
126 S Sulfur atom 3PKh
127 S Sulfur atom   
128 S- Sulfur atom anion 2PKh
129 S+ Sulfur atom cation 4SKh
130 Se Selenium atom 3PKh
131 Se- Selenium atom anion 2PKh
132 Se+ Selenium atom cation 4SKh
133 DO Hydroxyl-d 2ΠC∞v
134 OH Hydroxyl radical 2ΠC∞v
135 OH- hydroxide anion 1ΣC∞v
136 OH+ hydoxyl cation 3ΣC∞v
137 DS Mercapto-d 2ΠC∞v
138 HS Mercapto radical 2ΠC∞v
139 HS- mercapto anion 1ΣC∞v
140 HS+ sulfur monohydride cation 3ΣC∞v
141 CrH Chromium hydride 6ΣC∞v
142 CrH+ Chromium hydride cation 5ΣC∞v
143 HSe Selenium monohydride 2ΠC∞v
144 HSe- selenium monohydride anion 1ΣC∞v
145 HSe+ selenium monohydride cation 3ΣC∞v
146 D2O Deuterium oxide 1A1C2v
147 H2O Water 1A1C2v
148 H2O- water anion 2A1C2v
149 H2O- water anion 2A'Cs
150 H2O+ water cation 2B1C2v
151 HDO Water-d1 1A1C2v
152 D2S Hydrogen sulfide-d2 1A1C2v
153 H2S Hydrogen sulfide 1A1C2v
154 H2S+ Hydrogen sulfide cation 2B1C2v
155 H2Se Hydrogen selenide 1A1C2v
156 H2Se+ Hydrogen selenide cation 2B1C2v
157 H3O+ hydronium cation 1A1C3v
158 H3S+ Sulfonium cation 1A1C3v
159 H3Se+ Hydrogen Selenide, protonated 1A1C3v
160 F Fluorine atom 2PKh
161 F- Fluorine atom anion 1SKh
162 F+ Fluorine atom cation 3SKh
163 F+ Fluorine atom cation 1DKh
164 Cl Chlorine atom 2PKh
165 Cl- Chlorine atom anion 1SKh
166 Cl+ Chlorine atom cation 3PKh
167 Cl+ Chlorine atom cation 1DKh
168 Br Bromine atom 2PKh
169 Br- Bromine atom anion 1SKh
170 Br+ Bromine atom cation 3PKh
171 DF Hydrofluoric acid-d 1ΣC∞v
172 HF Hydrogen fluoride 1ΣC∞v
173 HF- hydrogen fluoride anion 2ΣC∞v
174 HF+ hydrogen fluoride cation 2ΠC∞v
175 DCl Hydrochloric acid-d 1ΣC∞v
176 HCl Hydrogen chloride 1ΣC∞v
177 HCl- hydrogen chloride anion 2ΣC∞v
178 HCl+ hydrogen chloride cation 2ΠC∞v
179 HBr hydrogen bromide 1ΣC∞v
180 HBr- hydrogen bromide anion 2ΣC∞v
181 HBr+ hydrogen bromide cation 2ΠC∞v
182 H2Cl+ dihydrogen monochloride cation 1A1C2v
183 H2Br+ protonated hydrogen bromide 2A1C2v
184 Ne Neon atom 1SKh
185 Ne Neon atom   
186 Ne+ Neon atom cation 2PKh
187 Ar Argon atom 1SKh
188 Kr Krypton atom 1SKh
189 Kr+ Krypton cation 2PKh
190 HeLi+ Helium Lithium cation   
191 ArH+ Argon hydride cation 1ΣC∞v
192 KrH+ Protonated Krypton 1ΣC∞v
193 H2Ar H2 Ar dimer 1ΣC∞v
194 Li2 Lithium diatomic 1ΣgD∞v
195 NaLi lithium sodium 1ΣC∞v
196 Na2 Sodium diatomic 1ΣgD∞h
197 Na2- sodium diatomic anion 2ΣuD∞h
198 Na2+ sodium diatomic cation 2ΣgD∞h
199 NaK+ Sodium Potassium diatomic cation 1
200 Be2 Beryllium diatomic 3ΠgD∞h
201 BeMg Beryllium Magnesium 1ΣC∞v
202 Mg2 Magnesium diatomic 1ΣgD∞h
203 LiAl Lithium Aluminum   
204 NaAl Sodium aluminum 1ΣC∞v
205 BAl Boron Aluminum 3ΣC∞v
206 Al2 Aluminum diatomic 3ΣgD∞h
207 BGa Boron Gallium 3ΣC∞v
208 AlGa Aluminum Gallium 3ΣC∞v
209 AlGa Aluminum Gallium 1ΣC∞v
210 HBBH Diborane(2) 3ΣGD∞h
211 B2H4 Diborane(4) D2d 1A1D2d
212 HBHHBH Diborane(4) C2V 1A1C2v
213 B2H6 Diborane 1AgD2h
214 B2H6+ Diborane cation   
215 CaC Calcium monocarbide   
216 AlC Aluminum carbide 4ΣC∞v
217 BSi Boron silicide 4ΣC∞v
218 BSi Boron silicide 2ΣC∞v
219 C2 Carbon diatomic 1Σg+D∞h
220 Si2 Silicon diatomic 3ΣgD∞h
221 GeC Germanium monocarbide 1ΣC∞v
222 SiGe Silicon Germanium   
223 C2H Ethynyl radical 2ΣC∞v
224 C2H- Ethynyl anion 1ΣC∞v
225 C2H2 Acetylene 1ΣgD∞h
226 C2H2+ acetylene cation 2ΠuD∞h
227 C2H2+ acetylene cation   
228 H2CC- vinylidene anion   
229 HCCH- acetylene anion   
230 HCCH- acetylene anion   
231 Si2H2 disilyne   
232 Si2H2 disilyne   
233 Si2H2 disilyne   
234 Si2H2 disilyne   
235 CH3Li methyl lithium 1A1C3v
236 CuCH3 monomethyl copper 1A1C3v
237 CH2BH methyleneborane 1A1C2v
238 C2H3 vinyl 2A'Cs
239 C2H3- vinyl anion 1A'Cs
240 C2H3+ vinyl cation 1A1C2V bridging H
241 C2H3+ vinyl cation 1A1C2V HCCH2
242 C2H4 Ethylene 1AgD2h
243 C2H4+ Ethylene cation 2B3D2
244 Si2H4 Disilene   
245 Si2H4 Disilene   
246 Si2H4 Disilene   
247 CH3BH2 methylborane 1A'Cs
248 C2H5 Ethyl radical 2A'Cs
249 C2H6 Ethane 1A1gD3d
250 CH3SiH3 methyl silane 1A1C3
251 Si2H6 disilane 1EuD3d
252 LiN Lithium Nitride 3ΣC∞v
253 LiP Lithium monophosphide   
254 LiP Lithium monophosphide   
255 MgN Magnesium Nitride   
256 MgN Magnesium Nitride   
257 BP Boron monophosphide 3ΠC∞v
258 BP Boron monophosphide 1ΣC∞v
259 GaP Gallium monophosphide 3ΣC∞v
260 GaP Gallium monophosphide 1ΣC∞v
261 GaAs Gallium arsenide 3Π 
262 GaAs Gallium arsenide 1Σ 
263 CN Cyano radical 2ΣC∞v
264 CP Carbon monophosphide 2ΣC∞v
265 SiN Silicon nitride 2ΣC∞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 PN Phosphorus mononitride 1ΣC∞v
271 P2 Phosphorus diatomic 1ΣgD∞h
272 HCN Hydrogen cyanide 1ΣC∞v
273 HCN+ hydrogen cyanide cation 2ΠC∞v
274 HNC+ hydrogen isocyanide cation   
275 HCP Phosphaethyne 1ΣC∞v
276 HCP+ Phosphaethyne cation   
277 NNH+ Dinitrogen monohydride cation 1ΣC∞v
278 HPO Hydrogen phosphorus oxide 1A'Cs
279 LiNH2 lithium amide   
280 HBNH Boranimine 1ΣC∞v
281 H2NN Isodiazene   
282 N2H2 (E)-diazene 1AgC2h
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 P2H4 Diphosphine 1AC2
293 CH3NH2 methyl amine 1A'Cs
294 CH3PH2 Methyl phosphine 1A'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 N2H7+ ammonia ammonium dimer   
302 LiO lithium oxide 2ΣC∞v
303 NaO sodium monoxide 2ΣC∞v
304 CuO Copper Monoxide 2ΠC∞v
305 LiSe Lithium monoselenide   
306 BeO beryllium oxide 1ΣC∞v
307 BeS beryllium sulfide 1ΣC∞v
308 MgO magnesium oxide 1Σ+C∞v
309 CaO Calcium monoxide 1ΣC∞v
310 MgS magnesium sulfide 1ΣC∞v
311 CaS Calcium sulfide 1ΣC∞v
312 BO boron monoxide 2ΣC∞v
313 AlO Aluminum monoxide 2ΣC∞v
314 BS boron sulfide 2ΣC∞v
315 AlS Aluminum sulfide 2ΣC∞v
316 GaO Gallium monoxide 2ΣC∞v
317 GaS Gallium monosulfide   
318 CO Carbon monoxide 1ΣC∞v
319 CO- carbon monoxide anion 2ΠC∞v
320 CO+ carbon monoxide cation 2ΣC∞v
321 CS carbon monosulfide 1ΣC∞v
322 SiO Silicon monoxide 1ΣC∞v
323 SiS silicon monosulfide 1ΣC∞v
324 CSe Carbon monoselenide 1ΣC∞v
325 GeO Germanium monoxide 1ΣC∞v
326 GeO+ Germanium monoxide cation 2ΣC∞v
327 GeS Germanium monosulfide 1ΣC∞v
328 SiSe Silicon Monoselenide   
329 SiSe+ Silicon Monoselenide cation   
330 GeSe Germanium monoselenide   
331 NO Nitric oxide 2ΠC∞v
332 NO- nitric oxide anion 3ΣC∞v
333 NO+ nitric oxide cation 1ΣC∞v
334 NS Mononitrogen monosulfide 2ΠC∞v
335 PO Phosphorus monoxide 2ΠC∞v
336 PS phosphorus sulfide 2ΣC∞v
337 NSe Nitrogen monoselenide 2ΠC∞v
338 AsS Arsenic monosulfide 2ΠC∞v
339 PSe Phosphorus monoselenide 2ΠC∞v
340 AsSe Arsenic monoselenide 2ΠC∞v
341 O2 Oxygen diatomic 3ΣgD∞h
342 O2- oxygen diatomic anion 2ΠD∞h
343 O2-- dioxygen dianion   
344 SO Sulfur monoxide 3ΣC∞v
345 SO Sulfur monoxide 1ΣC∞v
346 SO+ sulfur monoxide cation 2ΠC∞v
347 S2 Sulfur diatomic 3ΣgD∞h
348 SeO Selenium monoxide 3ΣC∞v
349 Se2 Selenium diatomic 3ΣgD∞h
350 LiOH lithium hydroxide 1ΣC∞v
351 NaOH sodium hydroxide 1ΣC∞v
352 KOH Potassium hydroxide 1ΣC∞v
353 BeOH beryllium monohydroxide 2A'Cs
354 MgOH magnesium hydroxide 2A'Cs
355 HBO Boron hydride oxide 1ΣC∞v
356 HBS hydrogen boron sulfide 1ΣC∞v
357 COH Hydroxymethylidyne   
358 COH+ Carbon Monoxide, protonated 1ΣC∞v
359 HCO Formyl radical 2A'Cs
360 HCO- formyl anion 1A'Cs
361 HCO+ Formyl cation 1ΣC∞v
362 HCS Thioformyl radical 2A'Cs
363 HNO Nitrosyl hydride 1A'Cs
364 HNO+ Nitrosyl hydride cation 2A'Cs
365 NOH Hydroxyimidogen 3A"Cs
366 NOH+ O-protonated nitric oxide 2A'Cs
367 HO2 Hydroperoxy radical 2A"Cs
368 HO2+ Hydroperoxy cation 3A"Cs
369 HSO+ Sulfur Monoxide, S-protonated   
370 SOH Sulfur Hydroxide   
371 SOH+ Sulfur Monoxide, protonated   
372 H2CO Formaldehyde 1A1C2v
373 H2CO- formaldehyde anion 2A'Cs
374 H2CO- formaldehyde anion   
375 H2CO+ formaldehyde cation 2B2C2v
376 H2CS Thioformaldehyde 1A1C2v
377 H2CS- thioformaldehyde anion   
378 H2CS- thioformaldehyde anion   
379 H2CS+ thioformaldehyde cation 2B2C2v
380 H2CSe Selenoformaldehyde   
381 H2NO nitroxide 2B1C2v
382 H2NO nitroxide 2A'Cs
383 H2O2 Hydrogen peroxide 1AC2
384 H2O2 Hydrogen peroxide 1AgC2h
385 H2OO water oxide   
386 HOSH hydrogen thioperoxide   
387 H2S2 Disulfane 1AC2
388 H2S2+ hydrogen disulfide cation 2BgC2h
389 H2Se2 hydrogen diselenide   
390 CH2OH Hydroxymethyl radical 2AC1
391 CH2OH+ hydroxymethyl cation 1A'Cs
392 CH3O- methoxy anion 1A1C3v
393 CH3O+ Methoxy cation 3A1C3v
394 H2CSH+ Thioformaldehyde, protonated 1A'Cs
395 NH2OH hydroxylamine 1A'Cs
396 NH2OH+ Hydroxylamine cation   
397 NH2SH Thiohydroxylamine   
398 NH2SH Thiohydroxylamine   
399 NH3S sulfidoazane   
400 CH3OH Methyl alcohol 1A'Cs
401 CH3OH+ Methyl alcohol cation 2A"Cs
402 CH3SH Methanethiol 1A'Cs
403 CH3SH+ Methanethiol cation 2A"Cs
404 SiH3OH silanol   
405 NH2OH2+ protonated hydroxylamine   
406 NH3OH+ N-protonated hydroxylamine   
407 H2OH2O water dimer 1A'Cs
408 CH3SH2+ protonated methylsulfide 1A'Cs
409 H5O2+ Dihydroxonium ion 1AC2
410 LiF lithium fluoride 1ΣC∞v
411 LiCl lithium chloride 1ΣC∞v
412 NaF sodium fluoride 1ΣC∞v
413 NaF+ sodium fluoride cation 2ΣC∞v
414 NaCl Sodium Chloride 1ΣC∞v
415 CuF Copper monofluoride 1ΣC∞v
416 LiBr Lithium Bromide 1ΣC∞v
417 CuCl Copper monochloride 1ΣC∞v
418 LiF+ lithium fluoride cation 2ΠC∞v
419 BeF Beryllium monofluoride 2ΣC∞v
420 BeCl beryllium monochloride 2ΣC∞v
421 MgF Magnesium monofluoride 2ΣC∞v
422 MgCl magnesium monochloride 2ΣC∞v
423 TiCl Titanium Monochloride 4ΣC∞v
424 ZnF Zinc monofluoride 2ΣC∞v
425 CaBr Calcium monobromide   
426 BF Boron monofluoride 1ΣC∞v
427 AlF Aluminum monofluoride 1Σ+C∞v
428 BCl boron monochloride 1ΣC∞v
429 GaF Gallium monofluoride 1ΣC∞v
430 GaF+ Gallium monofluoride cation 2ΣC∞v
431 AlBr Aluminum monobromide   
432 GaCl Gallium monochloride 1ΣGC∞v
433 GaCl+ Gallium monochloride cation 2ΣC∞v
434 GaBr Gallium monobromide   
435 CF Fluoromethylidyne 2ΠC∞v
436 CCl carbon monochloride 2ΠC∞v
437 SiF silicon monofluoride 2ΠC∞v
438 SiF+ silicon monofluoride cation 1ΣC∞v
439 SiCl Clorosilylidyne 2ΠC∞v
440 CBr Carbon monobromide 2ΠC∞v
441 GeF Germanium monofluoride 2ΠC∞v
442 GeF+ Germanium monofluoride cation 1ΣC∞v
443 GeCl Germanium monochloride 2ΠC∞v
444 GeCl+ Germanium monochloride cation   
445 SiBr Silicon monobromide 2ΠC∞v
446 SiBr+ Silicon monobromide cation   
447 NF nitrogen fluoride 3ΣC∞v
448 NCl nitrogen monochloride 3ΣC∞v
449 PF phosphorus monofluoride 3ΣC∞v
450 PCl phosphorus chloride 3ΣC∞v
451 AsCl Arsenic monochloride 3ΣC∞v
452 PBr Phosphorus monobromide   
453 FO Oxygen monofluoride 2ΠC∞v
454 ClO Monochlorine monoxide 2ΠC∞v
455 ClO+ chlorine monoxide cation 3ΣC∞v
456 SF Monosulfur monofluoride 2ΠC∞v
457 SF+ sulfur monofluoride cation 3ΣC∞v
458 SCl sulfur monochloride 2ΠC∞v
459 SCl+ sulfur monochloride cation 3ΣgC∞v
460 BrO Bromine monoxide 2ΠC∞v
461 BrO+ Bromine monoxide cation   
462 SBr Sulfur monobromide radical   
463 SBr+ Sulfur monobromide cation   
464 SeCl Selenium monochloride 2ΠC∞v
465 SeBr Selenium monobromide   
466 BrCl Bromine monochloride 1ΣC∞v
467 F2 Fluorine diatomic 1ΣgD∞h
468 F2- flourine diatomic anion 2ΣuD∞h
469 F2+ flourine diatomic cation 2ΠgD∞h
470 ClF Chlorine monofluoride 1Σ+C∞v
471 ClF+ clorine monofluoride cation 2ΠC∞v
472 Cl2 Chlorine diatomic 1ΣgD∞h
473 Cl2+ chlorine diatomic cation 2ΠgD∞h
474 BrF Bromine monofluoride 1ΣC∞v
475 Br2 Bromine diatomic 1ΣgD∞h
476 Br2- bromine diatomic anion 2ΣuD∞h
477 Br2+ bromine diatomic cation 2ΠgD∞h
478 HCF Fluoromethylene 1A'Cs
479 HCF Fluoromethylene 3A"Cs
480 HSiF fluorosilylene   
481 HSiCl Chlorosilylene   
482 HSiBr monobromosilylene   
483 HOF Hypofluorous acid 1A'Cs
484 DOCl Hypochlorous acid-d 1A'Cs
485 HOCl hypochlorous acid 1A'Cs
486 HOCl+ hypochlorous acid cation   
487 F2H+ Fluorine, protonated 1A'Cs
488 ClFH+ Chlorine fluoride, F-protonated   
489 FClH+ Chlorine fluoride, Cl-protonated   
490 Cl2H+ Chlorine, protonated 1A'Cs
491 CH2Br bromomethyl radical   
492 CH2F fluoromethyl radical 2ACs
493 CH2F+ fluoromethyl cation   
494 CH2Cl+ chloromethyl cation   
495 CH2Cl chloromethyl radical 2A'Cs
496 CH2Cl chloromethyl radical 2B1C2v
497 NH2Cl chloramine 1A'Cs
498 CH3F+ methyl fluoride cation   
499 CH3F Methyl fluoride 1A1C3v
500 CH3Cl Methyl chloride 1A1C3v
501 SiH3F monofluorosilane 1A1C3v
502 SiH3Cl chlorosilane 1A1C1
503 CH3Br methyl bromide 1A1C3v
504 GeH3F monofluorogermane   
505 GeH3Cl monochlorogermane   
506 SiH3Br bromosilane 1A1C3v
507 NH3Cl+ protonated monochloroammonia   
508 CH3ClH+ methyl chloride, protonated   
509 NH4Cl Ammonium chloride   
510 LiNe+ Lithium Neon cation   
511 Ar2 Argon diatomic 1SgD∞h
512 Ar2+ Argon diatomic cation 2ΣuD∞h
513 C3 carbon trimer 1ΣgD∞h
514 C3 carbon trimer 1A1C2v
515 SiC2 Silicon dicarbide   
516 C3H3 Propargyl radical 2B1Cs
517 C3H4 cyclopropene 1A1C2v
518 CH2CCH2 allene 1A1D2d
519 CH3CCH propyne 1A'C3v
520 C3H5 Allyl radical 2A2C2v
521 C3H6 Cyclopropane 1A1'D3h
522 CH2CHCH3 Propene 1A'Cs
523 C3H7 n-Propyl radical 2A"C1
524 C3H7+ cyclopropane, protonated   
525 CH3CHCH3 Isopropyl radical 2AC2
526 CH3CHCH3+ Isopropyl cation 1AC2
527 C3H8 Propane 1A1C2v
528 Si3H8 trisilane   
529 LiCN lithium cyanide 1ΣC*V LiCN
530 KCN Potassium cyanide 1ΣC∞v
531 KCN Potassium cyanide 1ΣC∞v
532 KCN Potassium cyanide 1A'Cs
533 ZnCN Zinc monocyanide 2ΣC∞v
534 ZnNC Zinc isocyanide 2ΣC∞v
535 AlCN Aluminum monocyanide   
536 AlNC Aluminum isocyanide   
537 CNN Diazocarbene   
538 N3 azide radical 2ΠgD∞h
539 N3+ azide cation 3ΣgD∞h
540 N3+ azide cation 3ΣC∞v
541 HN3 hydrogen azide 1A'Cs
542 HN3+ Hydrazoic acid cation   
543 HNCNH diiminomethane 1AC2
544 HNNNH+ 1,2-Triazadienium   
545 NH2NN+ hydrazoic acid, protonated   
546 CH3CN Acetonitrile 1A1C3v
547 CH3CN- acetonitrile anion 2EC3v
548 CH3CN- acetonitrile anion 2A'Cs
549 CHNCH2 2H-Azirine   
550 CHNHCH 1H-Azirine   
551 H2CCNH Ethenimine   
552 H2CNCH methyleneaminomethylene   
553 HCCNH2 Ethynamine   
554 HCNCH2+ 2H-Azirine cation   
555 HNCNH2+ diiminomethane, protonated 1A'Cs
556 NCNH3+ Cyanamide, protonated 1A1C3v
557 NH2CNH+ cyanamide, cn protonated   
558 NH3CN+ cyanamide, amine protonated   
559 C2H5N Aziridine 1A'C1
560 C2H5NH+ Protonated Aziridine 1A1C2v
561 C2H6N+ aziridine, protonated 1A1C2v
562 CH3CH2NH2 Ethylamine   
563 CH3NHCH3 Dimethylamine 1A'Cs
564 CH3PHCH3 dimethylphosphine 1A'Cs
565 (CH3)2NH2+ dimethylammonium cation 1A1C2v
566 CH3CH2NH3+ ethylamine, protonated 1A'Cs
567 Li2O dilithium oxide 1ΣgD∞h
568 Na2O disodium monoxide 1ΣgLinear
569 Na2O disodium monoxide 1A1C2v
570 Na2S Sodium sulfide   
571 Na2S Sodium sulfide   
572 LiO2 Lithium dioxide   
573 NaO2 Sodium superoxide   
574 NCO isocyanato radical 2ΠC∞v
575 BO2 Boron dioxide 2A'D∞h
576 N2O Nitrous oxide 1ΣC∞v
577 N2O- Nitrous oxide anion 2A'Cs
578 CO2 Carbon dioxide 1ΣgD∞h
579 OCS Carbonyl sulfide 1ΣC∞v
580 SiO2 silicon dioxide 1ΣgD∞h
581 CS2 Carbon disulfide 1ΣgD∞h
582 GeO2 Germanium dioxide 1ΣgD∞h
583 OCSe Carbonyl selenide 1ΣC∞v
584 SCSe Carbon sulfide selenide   
585 NO2 Nitrogen dioxide 2A1C2v
586 NO2+ Nitrogen dioxide cation 1ΣGD∞h
587 NSO sulfinyl amidogen   
588 SNO Nitrogen oxide sulfide   
589 O3 Ozone 1A1Cs
590 SO2 Sulfur dioxide 1A1C2v
591 SSO Disulfur monoxide 1A'Cs
592 S3 Sulfur trimer 1A1C2v
593 S3 Sulfur trimer   
594 SeO2 Selenium dioxide 1A1C2v
595 SeO2+ Selenium dioxide cation 2A1C2v
596 HCCO ketenyl radical 2ΠC∞v
597 HCCO ketenyl radical 2A"Cs
598 HCNO fulminic acid 1ΣC∞v
599 HNCS Isothiocyanic acid   
600 HSCN thiocyanic acid 1A'Cs
601 HNNO+ Nitrous oxide, N-protonated 1A'Cs
602 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
603 HOCO Hydrocarboxyl radical 1A'cis
604 HOCO Hydrocarboxyl radical 1A'trans
605 HNO2 Nitrous acid 1A'Cs
606 O3H+ protonated ozone 1A'Cs
607 O3H+ protonated ozone   
608 SO2H+ protonated sulfur dioxide 1A'Cs
609 C2H2O Oxirene 1A1C2v
610 CH2CO Ketene 1A1C2v
611 CH2CS Thioketene   
612 Be(OH)2 Beryllium hydroxide   
613 Be(OH)2 Beryllium hydroxide   
614 NH2NO Nitrosamide 1AC1
615 H2COO Dioxymethyl radical 2A'Cs
616 H2COO+ dioxymethyl cation 2A'Cs
617 HCOOH Formic acid 1A'Cs
618 HCOOH Formic acid   
619 CH2BOH hydroxy(methylene)borane 1A'Cs
620 BH3CO Borane carbonyl 1A1C3v
621 CH3BO Borane, methyloxo- 1A1C3v
622 CH2COH+ ketene, protonated   
623 CH3CO Acetyl radical 2A'Cs
624 CH2NOH formaldoxime 1A'Cs
625 CH3NO nitrosomethane 1A'Cs
626 CNOH3 1,2-oxaziridine 1AC1
627 HOCHNH hydroxymethylimine 1A'CS H all up
628 CHSNH2 thioformamide   
629 NHCHSH Methanimidothioic acid   
630 C2H4O Ethylene oxide 1A1C2v
631 C2H4O+ ethylene oxide cation   
632 CH3CHO Acetaldehyde 1A'Cs
633 CH3CHO+ acetaldehyde cation   
634 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
635 C2H4S Thiirane 1A1C2v
636 CH2CHSH Ethenethiol   
637 CH3CHS Thioacetaldehyde 1A'C1
638 NH2CHOH+ Formamide, O-protonated   
639 CH3SSH Hydrogen methyl disulfide   
640 HSCH2SH Methanedithiol   
641 C2H4OH+ ethylene oxide, protonated 1A'Cs
642 CH3CHOH 1-hydroxy-ethyl radical 2AC1
643 CH3CHOH+ acetaldehyde, protonated 1A'Cs
644 NH2CH2OH aminomethanol   
645 CH3CH2OH Ethanol 1A'Cs
646 CH3OCH3 Dimethyl ether 1A1C2v
647 CH3CH2SH ethanethiol 1A'Cs
648 CH3CH2SH ethanethiol 1AC1
649 CH3SCH3 Dimethyl sulfide 1A1C2v
650 CH3SCH3+ dimethyl sulfide cation   
651 CH3SeCH3 dimethylselenide 1A1C2v
652 CuF2 Copper difluoride 2ΠgD∞h
653 CNF iso cyanogen fluoride 1ΣC∞v
654 ClCN chlorocyanogen 1ΣC∞v
655 BrCN Cyanogen bromide 1ΣC∞v
656 FBO Boron monofluoride monoxide   
657 BeBr2 Beryllium bromide   
658 CaBr2 Calcium dibromide   
659 BF2 Boron difluoride radical 2A1C2v
660 FNO Nitrosyl fluoride 1A'Cs
661 ClNO Nitrosyl chloride 1A'Cs
662 FNS Thionitrosyl fluoride 1A'Cs
663 FSN Thiazyl fluoride 1A'Cs
664 OPCl Phosphorus oxychloride   
665 CF2 Difluoromethylene 1A1D∞h
666 CFCl chlorofluoromethylene 1A'Cs
667 SiF2 Silicon difluoride 1A1C2v
668 SiF2+ Silicon difluoride cation 2A1C2v
669 SiCl2 Dichlorosilylene 1A1C2v
670 GeCl2 Germanium dichloride 1A1C2v
671 CBr2 dibromomethylene 1A1C2v
672 CBr2 dibromomethylene 3B1C2v
673 FOO+ Fluorine dioxide cation   
674 OClO Chlorine dioxide 2B1D∞h
675 OClO- Chlorine dioxide anion 1A'Cs
676 ClSO Sulfur chloride oxide 2A"Cs
677 ClS2 Sulfur chloride 2A"Cs
678 BrOO Bromine dioxide   
679 NF2 Difluoroamino radical 2B1C2v
680 PF2 Phosphorus difluoride   
681 PF2+ Phosphorus difluoride cation   
682 FClO chlorosyl fluoride 1A'Cs
683 F2O Difluorine monoxide 1A1C2v
684 ClOF Chlorine hypofluorite 1A'Cs
685 SF2 sulfur difluoride 1A1C2v
686 Cl2O Dichlorine monoxide 1A1C2v
687 SeF2 Selenium difluoride   
688 SeCl2 Selenium Dichloride   
689 SBr2 Sulfur dibromide   
690 SeBr2 Selenium dibromide   
691 Br3- tribromide anion   
692 SFCl Sulfur chloride fluoride   
693 HCCF Fluoroacetylene 1ΣC∞v
694 HCCBr bromoacetylene 1ΣC∞v
695 BHF2 Difluoroborane 1A1C2v
696 BHCl2 Borane, dichloro- 1A1C2v
697 CHCl2 dichloromethyl radical 2B1C2v
698 CHCl2 dichloromethyl radical 2A'Cs
699 CHF2 difluoromethyl radical 2ACs
700 CHF2+ difluoromethyl cation   
701 CHFCl Chlorofluoromethyl radical   
702 CHFCl+ Chlorofluoromethyl cation   
703 CHCl2+ dichloromethyl cation   
704 CHBr2 dibromomethyl radical   
705 NHF2 difluoramine   
706 NHCl2 dichloroamine   
707 CH2F2 Methane, difluoro- 1A1C2v
708 SiH2F2 difluorosilane   
709 CH2Cl2 Methylene chloride 1A1C2v
710 CH2BrF Methane, bromofluoro- 1A'Cs
711 CH2BrCl Methane, bromochloro- 1A'Cs
712 CH2Br2 dibromomethane 1A1C2v
713 SiH2Cl2 dichlorosilane 1A1C2v
714 CH3MgBr Methyl Magnesium Bromide   
715 CH2CHF Ethene, fluoro- 1A'Cs
716 C2H3Cl Ethene, chloro- 1A'Cs
717 CH2FOH fluoromethanol   
718 CH2CH2Cl 2-chloroethyl radical 2A'Cs
719 CHClCH3 1-chloroethyl radical 2AC1
720 CH3CH2Cl Ethyl chloride 1A'Cs
721 C2H5Br Ethyl bromide 1A'Cs
722 C4 Carbon tetramer 3ΣgD∞h
723 C4 Carbon tetramer   
724 C4H2+ diacetlyene cation 2ΠgD∞h
725 C4H4 Tetrahedrane   
726 CH2CHCH2CH3 1-Butene 1AC1
727 CH3CH2CH2CH3 Butane 1AgAnti
728 CH3CH2CH2CH3 Butane 1AGauche
729 C2N2 Cyanogen 1ΣgD∞h
730 As4 Arsenic tetramer 1A1Td
731 HCCCN+ Cyanoacetylene cation 2ΠC∞v
732 H2CNCN cyanamide, methylene   
733 HNCCNH Ethenediimine   
734 CH3N3 methyl azide 1A'Cs
735 NH2CCNH2 Diaminoacetylene 1AC2
736 NH2CH2CN Aminoacetonitrile 1A'Cs
737 CH3NHN2+ methyl azide, protonated 1AC1
738 C2H5CN ethyl cyanide 1A'Cs
739 C4H6 Bicyclo[1.1.0]butane 1A1C2v
740 H2NCHCHNH2 diaminoethylene   
741 CH7N3 triaminomethane   
742 C4H8 cyclobutane 1A1D2d
743 NH2CH2CH2CH3 1-Propanamine 1A'Cs
744 N(SiH3)3 trisilylamine   
745 As(CH3)3 trimethyl arsine 1A1C3v
746 (CH3)3NH+ protonated trimethyl amine   
747 C3H7NH3+ n-propylamine, protonated 1A'Cs
748 Na2O2 disodium dioxide   
749 K2O2 dipotassium dioxide   
750 C3O Tricarbon monoxide 1ΣC∞v
751 ONNO NO dimer 1Agtrans C2H
752 ONNO NO dimer 1A1cis C2V
753 S2N2 Disulfur dinitride 1AGD2h
754 CS3-- Carbonotrithioate   
755 NO3- nitrate anion 1A1'D3h
756 SO3 Sulfur trioxide 1A1'D3h
757 SO3-- Sulfate dianion   
758 S4 Sulfur tetramer   
759 S4 Sulfur tetramer   
760 S4 Sulfur tetramer   
761 HNO3 Nitric acid 1A'Cs
762 NH2NO2 nitramide 1A'Cs
763 C3H2O Propadienal   
764 C3H2O Propadienal   
765 C2H2O2 Ethanedial 1AgC2h
766 CH3NCO methylisocyante   
767 HOCH2CN cyanomethanol   
768 CH3NO2 Methane, nitro- 1A'Cs
769 H3AlO3 Aluminum hydroxide   
770 CH2CHCHO Acrolein 1A'Cs
771 CH2CHCHO Acrolein   
772 NH2CONH2 Urea 1A1C2v
773 NH2COOH2+ Carbamic acid, O-protonated 1AC1
774 NH3COOH+ protonated Carbamic acid 1A'Cs
775 CH3COCH2 Acetonyl radical 2A"Cs
776 CH2C(OH)NH2 1-amino vinyl alchohol   
777 CH3C(OH)=NH Ethaninidic acid   
778 CH3CHNOH Acetaldoxime 1A'CS cis
779 HCONHCH3 N-methylformamide 1A'CS cis
780 HCONHCH3 N-methylformamide 1A'CS trans
781 CH3CSNH2 Ethanethioamide   
782 CH5N2O+ urea, N-protonated 1A'Cs
783 H2NCOHNH2+ urea, protonated 1A'Cs
784 C3H5OH Cyclopropanol 1AC1
785 C3H6O Acetone enol 1A'Cs
786 C3H6O Oxetane 1A1C2v
787 C3H6O Oxetane 1A'Cs
788 CH3CH2CHO Propanal 1A'Cs
789 C3H7OH 1-Propanol   
790 Li2F2 Lithium fluoride dimer   
791 FNO2 Nitryl fluoride 1A1C2v
792 FONO Nitrosyl hypofluorite 1A'CS cis
793 ClONO chlorine nitrite 1A'CS cis
794 CF2O Carbonic difluoride 1A1C2v
795 CF2O+ Carbonic difluoride cation   
796 BF3 Borane, trifluoro- 1A'D3h
797 BF3+ boron trifluoride cation   
798 AlF3 Aluminum trifluoride 1A1'D3h
799 BClF2 Chlorodifluoroborane   
800 BCl3 Borane, trichloro- 1A1'D3h
801 BCl3+ Boron Trichloride cation   
802 GaF3 Gallium trifluoride 1A1'D3h
803 GaCl3 Gallium trichloride 1A1'D3h
804 CF2Cl difluorochloromethyl radical   
805 SiF3 Silicon trifluoride radical 2A1C3v
806 SiF3+ Silicon trifluoride cation 1A1'D3h
807 CFCl2 dichlorofluoromethyl radical   
808 CBr3 tribromomethyl radical   
809 ClO2F Chloryl fluoride 1A'Cs
810 ClOOCl Dichlorine dioxide 1AC2
811 SSCl2 Thiothionyl chloride   
812 NF3 Nitrogen trifluoride 1A1C3v
813 NCl3 nitrogen trichloride 1A1C3v
814 AsCl3 Arsenous trichloride 1A1C3v
815 NBr3 Nitrogen Tribromide 1A1C3v
816 ClF3 Chlorine trifluoride 1A1'D3h
817 ClF3 Chlorine trifluoride 1A1C2v
818 HClO3 Chloric Acid 1A'Cs
819 HClO3 Chloric Acid 1AC1
820 CHF3 Methane, trifluoro- 1A1C3v
821 SiHF3 trifluorosilane   
822 CHBrF2 Methane, bromodifluoro- 1A'Cs
823 CHFClBr fluorochlorobromomethane 1AC1
824 CHBrCl2 Methane, bromodichloro- 1A'Cs
825 CHBr2F dibromofluoromethane   
826 NF3H+ protonated nitrogen trifluoride 1A1C3v
827 AsF3H+ Arsenic trifluoride, protonated   
828 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
829 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
830 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
831 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
832 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
833 C2H4F2 1,2-difluoroethane 1AgC2H anti
834 C2H4F2 1,2-difluoroethane 1AC2 gauche
835 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
836 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
837 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
838 CH2BrCH2Cl 1-bromo-2-chloroethane   
839 CH2BrCH2Cl 1-bromo-2-chloroethane   
840 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
841 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
842 CH2CHCH2F Allyl Fluoride   
843 CH2CHCH2F Allyl Fluoride   
844 CH3CHCHF trans-1-Fluoro-1-propene   
845 CH2FCH2OH 2-fluoroethanol   
846 CH2ClCH2OH 2-Chloroethanol 1A'Cs
847 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
848 CH2FCH2CH3 1-Fluoropropane 1A'Cs
849 CH2FCH2CH3 1-Fluoropropane   
850 CH3CHFCH3 2-Fluoropropane 1A'Cs
851 B5H9 pentaborane9   
852 C5H4 pentatetraene   
853 C5H6 Propellane 1A1D3h
854 C5H8 Bicyclo[1.1.1]pentane   
855 C3H4N2 1H-Imidazole 1A'Cs
856 C3H4N2 2H-Imidazole 1A1C2v
857 C3H4N2 4H-Imidazole 1A'Cs
858 C4H5N Pyrrole 1A1C2v
859 C4H6N+ pyrrole, alpha-protonated 1A'Cs
860 C4H6N+ pyrrole, beta-protonated 1A'Cs
861 C4H6N+ pyrrole, protonated 1A1C2v
862 NH(C2H5)2 diethylamine 1A'Cs
863 C3O2 Carbon suboxide 1ΣGD∞h
864 B2O3 diboron trioxide   
865 B2O3 diboron trioxide   
866 MgCO3 Magnesium Carbonate 1A1C2v
867 BeCO3 Beryllium Carbonate 1A1C2v
868 CHOOCHO diformyl ether   
869 C3H3NS Thiazole   
870 CH3COCCH 3-butyn-2-one 1A'Cs
871 C4H4Se selenophene   
872 CH3OCH2CN Methoxyacetonitrile 1A'Cs
873 CH3OCH2CN Methoxyacetonitrile 1AC1
874 CH3SO2NH2 methanesulfonamide 1A'Cs
875 CH2CHSCHCH2 Divinyl sulfide   
876 HCOOC2H5 Ethyl formate 1A'Cs
877 C2H6O2S Dimethyl sulfone 1A1C2v
878 C4H8S Thiophene, tetrahydro- 1AC1
879 C4H10O Methyl propyl ether 1AC1
880 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
881 C4H9SH 1-Butanethiol   
882 CF3Cl Methane, chlorotrifluoro- 1A1C3v
883 CF2Cl2 difluorodichloromethane 1A1C2v
884 CF3Br Bromotrifluoromethane 1A1C3v
885 CBrCl2F bromodichlorofluoromethane   
886 CBr2ClF dibromochlorofluoromethane   
887 CBr2Cl2 dibromodichloromethane 1A1C2v
888 CFBr3 fluorotribromomethane 1A1C3v
889 CBr3Cl tribromochloromethane 1A1C3v
890 CBr4 Carbon tetrabromide 1A1Td
891 SiBr4 Silicon tetrabromide 1A1Td
892 GeBr4 Germanium tetrabromide   
893 ClOF3 Chlorine trifluoride oxide 1A'Cs
894 SF4 Sulfur tetrafluoride 1A1C2v
895 SeF4 Selenium tetrafluoride   
896 SCl4 Sulfur tetrachloride   
897 CH2ClCCCl 1,3-dichloropropyne   
898 CHCl2CCH 3,3-dichloropropyne   
899 CHCl2CHO dichloroacetaldehyde   
900 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
901 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
902 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
903 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
904 CH2FCH2CH2F 1,3-difluoropropane   
905 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
906 C2H2N2O Furazan   
907 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
908 NH3BF3 Amminetrifluoroboron 1A1C3v
909 C6H6 Prismane   
910 C6H6 1,2,4,5-Hexatetraene 1AgC2h
911 C6H6 Benzvalene 1A1C2v
912 C6H6 Dewar Benzene   
913 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
914 C6H7+ benzene, protonated 1A1C2v
915 C6H10 3-Hexyne 1A1C2v
916 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
917 C5H6N+ Pyridinium 1A1C2v
918 MgSO4 Magnesium Sulfate 1A1C2v
919 N2O4 Dinitrogen tetroxide 1AgD2d
920 C3H2O3 vinylene carbonate   
921 C2H2O4 Oxalic Acid 1AgC2h
922 C2H4N2S2 Ethanedithioamide 1AGC2h
923 C2H5NO3 Nitric acid, ethyl ester 1A'C1
924 C5H6O 2H-Pyran   
925 C5H6O Pentadienal   
926 C4H6O2 γ–Butyrolactone 1AC1
927 C3H6O3 1,3,5-Trioxane 1A1C1
928 C3H6S3 1,3,5-Trithiane 1A1C3v
929 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
930 C5H10O 3-Pentanone 1A1C2v
931 C4F2 difluorobutadiyne   
932 ClCOClCO Oxalyl chloride 1AGC2h
933 B2F4 Diboron tetrafluoride 1AGD2h
934 C2ClF3 Ethene, chlorotrifluoro-   
935 CF2CCl2 difluorodichloroethylene 1A1C2v
936 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
937 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
938 C2Br4 tetrabromoethene   
939 SiF5- silicon pentafluoride anion   
940 SOF4 Sulfur tetrafluoride oxide 1A1C2v
941 PF5 Phosphorus pentafluoride 1A1'D3h
942 SF5+ pentafluoro sulfur cation 1A1'D3h
943 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
944 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
945 CH2ClCCl3 1,1,1,2-tetrachloroethane   
946 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
947 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
948 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
949 C4H3ClO Furan, 2-chloro 1A'Cs
950 C4H3ClO Furan,3-chloro 1A'Cs
951 C7H7 cycloheptatrienyl radical 2A2C2v
952 C7H7+ cycloheptatrienyl cation 1A1'D7h
953 CH(CN)3 tricyanomethane   
954 HN=C=C(CN)2 Dicyanoketenimine   
955 C7H10 Norbornene   
956 F2CCCF2 tetrafluoroallene   
957 CF3COO- trifluoro acetate anion 1A'Cs
958 CF3COF trifluoroacetyl fluoride 1A'Cs
959 PF6 Hexafluorophosphate neutral 2B2C2v
960 SF6 Sulfur Hexafluoride 1A1GOh
961 CF3CHF2 pentafluoroethane 1A'Cs
962 S4N4 Tetrasulfur tetranitride   
963 C6H5CHO benzaldehyde 1A'Cs
964 C2Cl6 hexachloroethane 1A1gD3d
965 C6H4Cl2 1,4-dichlorobenzene   
966 C6H5NO nitrosobenzene 1A'Cs
967 C9H20 Nonane 1A1C2v
968 C3F6 hexafluoropropene   
969 C8H18O 1-Octanol   
970 C10H8 naphthalene 1AgD2h
971 C10H10 bullvalene   
972 B12H12-- Dodecahydrododecaborate(2-)   
973 S2F10 disulphur decafluoride   

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 H3+ hydrogen trimer cation h3+  
4 He- Helium atom anion he-  
5 HeH Helium hydride heh  
6 Li+ Lithium atom cation li+  
7 Na- Sodium atom anion na-  
8 Na+ Sodium atom cation na+  
9 K- Potassium atom anion k-  
10 K+ Potassium atom cation k+  
11 Cu- Copper atom anion cu-  
12 Cu+ Copper atom cation cu+  
13 LiH- lithium hydride anion lih-  
14 NaH- sodium hydride anion nah-  
15 NaH+ sodium hydride cation nah+  
16 KH+ Potassium hydrogen cation kh+  
17 CuH Copper monohydride cuh  
18 Be- Beryllium atom anion be-  
19 Mg- Magnesium atom anion mg-  
20 Ca Calcium atom ca  
21 Ca- Calcium atom anion ca-  
22 Ca+ Calcium atom cation ca+  
23 Zn- Zinc atom anion zn-  
24 Zn+ Zinc atom cation zn+  
25 BeH- berylium monohydride anion beh-  
26 BeH+ beryllium monohydride cation beh+  
27 MgH- magnesium monohydride anion mgh-  
28 MgH+ magnesium monohydride cation mgh+  
29 CaH+ Calcium monohydride cation cah+  
30 TiH Titanium monohydride tih  
31 ZnH Zinc monohydride znh  
32 CaH2 Calcium Hydride cah2  
33 ZnH2 Zinc hydride znh2  
34 B- Boron atom anion b-  
35 Sc Scandium atom sc  
36 Sc+ Scandium cation sc+  
37 BH- boron monohydride anion bh-  
38 BH+ boron monohydride cation bh+  
39 AlH- aluminum monohydride anion alh-  
40 AlH+ aluminum monohydride cation alh+  
41 ScH Scandium monohydride sch  
42 BH2- boron dihydride anion bh2-  
43 BH2+ Boron dihydride cation bh2+  
44 AlH2- aluminum dihydride anion alh2-  
45 AlH2+ aluminum dihydride cation alh2+  
46 BH3- boron trihydride anion bh3-  
47 AlH3+ aluminum trihydride cation alh3+  
48 GaH3 Gallium trihydride gah3  
49 AlH4- Aluminum tetrahydride anion alh4-  
50 C- Carbon atom anion c-  
51 Ti Titanium atom ti  
52 Ti- Titanium atom anion ti-  
53 Ti+ Titanium atom cation ti+  
54 Sn Tin atom sn  
55 Sn+ Tin cation sn+  
56 CH- methylidyne anion ch-  
57 CH+ Methylidyne cation ch+  
58 SiH- silicon monohydride anion sih-  
59 SiH2- silicon dihydride anion sih2-  
60 SiH2+ silicon dihydride cation sih2+  
61 GeH2- germylene anion geh2-  
62 CH3- methyl anion ch3-  
63 CH3+ methyl cation ch3+  
64 SiH3- Silyl anion sih3-  
65 CD4 methane-d4 cd4  
66 CH2D2 methane-d2 ch2d2  
67 CH3D methane-d ch3d  
68 CH4+ Methane cation ch4+  
69 CHD3 methane-d3 chd3  
70 SiH4+ Silane cation sih4+  
71 SnH4 Stannane snh4  
72 N- Nitrogen atom anion n-  
73 P- Phosphorus atom anion p-  
74 P+ Phosphorus atom cation p+  
75 V Vanadium atom v  
76 Sb Antimony atom sb  
77 NH- Imidogen anion nh-  
78 NH+ imidogen cation nh+  
79 PH- phosphorus monohydride anion ph-  
80 PH+ phosphorus monohydride cation ph+  
81 AsH+ Arsenic monohydride cation ash+  
82 SbH Antimony monohydride sbh  
83 PH2- Phosphino anion ph2-  
84 PH2+ Phosphino cation ph2+  
85 AsH2+ Arsenic dihydride cation ash2+  
86 NH3+ ammonia cation nh3+  
87 SbH3 Stibine sbh3  
88 O- Oxygen atom anion o-  
89 Cr Chromium atom cr  
90 Te Tellurium atom te  
91 Te+ Tellurium atom cation te+  
92 TeH Telluryl radical teh  
93 H2S- Hydrogen sulfide anion h2s-  
94 H2Te Hydrogen Telluride h2te  
95 Mn Manganese atom mn  
96 I Iodine atom iodine  
97 I- Iodine atom anion iodine-  
98 I+ Iodine atom cation iodine+  
99 HI Hydrogen iodide hi  
100 HI+ Hydrogen iodide cation hi+  
101 H2F+ dihydrogen fluoride cation h2f+  
102 H2I+ Iodonium h2i+  
103 Ne- Neon atom anion ne-  
104 Ar- Argon atom anion ar-  
105 Ar+ Argon atom cation ar+  
106 Fe Iron atom fe  
107 Xe Xenon atom xe  
108 NeH neon hydrogen neh  
109 NeH+ neon hydrogen cation neh+  
110 XeH+ Xenon, protonated xeh+  
111 Co Cobalt atom cobalt  
112 Ni Nickel atom ni  
113 Li2- lithium diatomic anion li2-  
114 Li2+ lithium diatomic cation li2+  
115 NaLi- lithium sodium anion lina-  
116 NaLi+ lithium sodium cation lina+  
117 LiK Lithium Potassium lik  
118 NaK Sodium Potassium nak  
119 K2 Potassium diatomic k2  
120 Cu2 Copper diatomic cu2  
121 LiBe Lithium Beryllium libe  
122 LiMg Lithium magnesium limg  
123 NaBe Sodium Beryllium nabe  
124 NaMg Sodium Magnesium namg  
125 Be2 Beryllium diatomic be2  
126 Be2- Beryllium diatomic anion be2-  
127 Be2+ Beryllium diatomic cation be2+  
128 Mg2- magnesium diatomic anion mg2-  
129 Mg2+ magnesium diatomic cation mg2+  
130 Ca2 Calcium diatomic ca2  
131 LiB Lithium boride lib  
132 BeB Beryllium monoboride beb  
133 B2 Boron diatomic b2  
134 B2- Boron diatomic anion b2-  
135 B2+ Boron diatomic cation b2+  
136 Al2- aluminum diatomic anion al2-  
137 Al2+ aluminum diatomic cation al2+  
138 Ga2 Gallium diatomic ga2  
139 LiBH4 Lithium borohydride libh4  
140 Al2H6 dialane al2h6  
141 Ga2H6 digallane ga2h6  
142 LiC Lithium Carbide lic  
143 BeC Beryllium Carbide bec  
144 BC boron monocarbide bc  
145 BC- boron monocarbide anion bc-  
146 BC+ boron monocarbide cation bc+  
147 C2- carbon diatomic anion c2-  
148 C2+ carbon diatomic cation c2+  
149 SiC silicon monocarbide sic  
150 SiC- silicon monocarbide anion sic-  
151 SiC+ silicon monocarbide cation sic+  
152 Si2- silcon diatomic anion si2-  
153 Si2+ silcon diatomic cation si2+  
154 Ge2 Germanium diatomic ge2  
155 C2H+ Ethynyl cation c2h+  
156 ZnCH2 Zinc methylene znch2  
157 CCH2 vinylidene vinylidene  
158 ZnCH3 Zinc monomethyl znch3  
159 C2H4- Ethylene anion c2h4-  
160 CH3CH methylmethylene ch3ch  
161 CH2SiH2 silaethylene ch2sih2  
162 C2H5- Ethyl anion c2h5-  
163 C2H5+ Ethyl cation c2h5+  
164 C2H6+ ethane cation c2h6+  
165 GeH3CH3 methyl germane geh3ch3  
166 C2H7+ Ethane, protonated c2h7+  
167 LiN+ Lithium Nitride cation lin+  
168 BeN Beryllium mononitride ben  
169 BeN- Beryllium mononitride anion ben-  
170 BeN+ Beryllium mononitride cation ben+  
171 BN- boron nitride anion bn-  
172 AlN- aluminum mononitride anion aln-  
173 AlN+ aluminum mononitride cation aln+  
174 AlP Aluminum monophosphide alp  
175 GaN Gallium mononitride gan  
176 BN boron nitride bn  
177 BN+ boron nitride cation bn+  
178 AlN Aluminum nitride aln  
179 CN- cyanide anion cn-  
180 CN+ Cyano cation cn+  
181 CP- carbon monophosphide anion cp-  
182 CP+ carbon monophosphide cation cp+  
183 SiN- silicon mononitride anion sin-  
184 SiN+ silicon mononitride cation sin+  
185 SiP- Silicon monophosphide anion sip-  
186 SiP+ Silicon monophosphide cation sip+  
187 TiN Titanium mononitride tin  
188 N2+ diatomic nitrogen cation n2+  
189 PN- phosphorus nitride anion pn-  
190 PN+ phosphorus nitride cation pn+  
191 P2- phosphorus diatomic anion p2-  
192 P2+ phosphorus diatomic cation p2+  
193 AsN Arsenic mononitride asn  
194 AsP Arsenic monophosphide asp  
195 SbN Antimony nitride sbn  
196 As2 Arsenic diatomic as2  
197 HNB hydrogen nitrogen boron hnb  
198 HNC hydrogen isocyanide hnc  
199 HCN- Hydrogen cyanide anion hcn-  
200 NNH Dinitrogen monohydride nnh  
201 HPO+ Hydrogen phosphorus oxide cation hpo+  
202 CNH2 Aminomethylidyne radical cnh2  
203 CNH2+ N-protonated hydrogen isocyanide cnh2+  
204 H2CN Dihydrogen cyanide radical h2cn  
205 H2CN+ hydrocyanonium cation h2cn+  
206 HCNH methyleneazane hcnh  
207 HCNH+ N-protonated HCN hcnh+  
208 N2H2 (Z)-Diazene n2h2z  
209 N2H4+ hydrazine cation n2h4+  
210 CH3NH2+ methyl amine cation ch3nh2+  
211 CH3NH3+ protonated methylamine ch3nh3+  
212 NH3NH3 Ammonia Dimer nh3nh3  
213 LiO- lithium oxide anion lio-  
214 LiO+ lithium oxide cation lio+  
215 LiS Lithium monosulfide lis  
216 LiS+ Lithium sulfide cation lis+  
217 NaO- sodium oxide anion nao-  
218 NaO+ sodium oxide cation nao+  
219 KO Potassium monoxide ko  
220 KO+ Potassium monoxide cation ko+  
221 NaS Sodium sulfide nas  
222 BeO- Beryllium monoxide anion beo-  
223 BeO+ Beryllium monoxide cation beo+  
224 MgO- magnesium oxide anion mgo-  
225 MgO+ magnesium oxide cation mgo+  
226 MgS- magnesium sulfide anion mgs-  
227 MgS+ magnesium sulfide cation mgs+  
228 ZnO zinc monoxide zno  
229 ZnS Zinc sulfide zns  
230 BeS- Beryllium monosulfide anion bes-  
231 BeS+ Beryllium monosulfide cation bes+  
232 BO- boron monoxide anion bo-  
233 AlO- Aluminum monoxide anion alo-  
234 AlO+ aluminum monoxide cation alo+  
235 BS- boron monosulfide anion bs-  
236 BS+ boron monosulfide cation bs+  
237 AlS- aluminum monosulfide anion als-  
238 AlS+ aluminum monosulfide cation als+  
239 ScO Scandium monoxide sco  
240 BO+ boron monoxide cation bo+  
241 CS- carbon monosulfide anion cs-  
242 CS+ carbon monosulfide cation cs+  
243 SiO- silicon monoxide anion sio-  
244 SiO+ silicon monoxide cation sio+  
245 SiS- silicon monosulfide anion sis-  
246 SiS+ silicon monosulfide cation sis+  
247 TiO Titanium monoxide tio  
248 CSe- Carbon monoselenide anion cse-  
249 CSe+ Carbon monoselenide cation cse+  
250 NS- nitrogen sulfide anion ns-  
251 NS+ nitrogen sulfide cation ns+  
252 PO- phosphorus monoxide anion po-  
253 PO+ phosphorus monoxide cation po+  
254 PS- phosphorus monosulfide anion ps-  
255 PS+ phosphorus monosulfide cation ps+  
256 VO Vanadium monoxide vo  
257 AsO Arsenic monoxide aso  
258 O2+ diatomic oxygen cation o2+  
259 SO- sulfur monoxide anion so-  
260 S2- sulfur diatomic anion s2-  
261 S2+ sulfur diatomic cation s2+  
262 SeO- selenium monoxide anion seo-  
263 SeO+ selenium monoxide cation seo+  
264 SeS Selenium monosulfide ses  
265 SeS- selenium monosulfide anion ses-  
266 SeS+ selenium monosulfide cation ses+  
267 TeO Tellurium monoxide teo  
268 Se2- selenium diatomic anion se2-  
269 Se2+ selenium diatomic cation se2+  
270 Te2 Tellurium diatomic te2  
271 CaOH Calcium monohydroxide caoh  
272 HCS- Thioformyl anion hcs-  
273 HCS+ Thioformyl cation hcs+  
274 HNO- Nitrosyl hydride anion hno-  
275 HNS Sulfur imide hns  
276 HNS- Sulfur imide anion hns-  
277 HO2- Hydroperoxy anion ho2-  
278 HS2 Thiosulfeno radical hs2  
279 HOCH hydroxycarbene hoch  
280 H2O2+ Hydrogen peroxide cation h2o2+  
281 CH3O Methoxy radical ch3o  
282 CH3S thiomethoxy ch3s  
283 NH3O Ammonia Oxide nh3o  
284 H2POH Phosphinous acid h2poh  
285 H3PO Phosphine oxide h3po  
286 H3O2+ hydrogen peroxide, protonated h3o2+  
287 CH3OH- Methyl alcohol anion ch3oh-  
288 CH3SeH Methane selenol ch3seh  
289 CH3OH2+ Methanol, protonated ch3oh2+  
290 H2ONH3 Water Ammonia Dimer h2onh3  
291 LiCl- lithium chloride anion licl-  
292 LiCl+ lithium chloride cation licl+  
293 NaF- sodium fluoride anion naf-  
294 KF Potassium Fluoride kf  
295 NaCl- sodium chloride anion nacl-  
296 NaCl+ sodium chloride cation nacl+  
297 KCl Potassium Chloride kcl  
298 LiBr- lithium bromide anion libr-  
299 LiBr+ lithium bromide cation libr+  
300 NaBr Sodium Bromide nabr  
301 NaBr- sodium bromide anion nabr-  
302 NaBr+ sodium bromide cation nabr+  
303 KBr Potassium Bromide kbr  
304 LiI Lithium Iodide lii  
305 NaI Sodium Iodide nai  
306 KI Potassium Iodide ki  
307 LiF- lithium fluoride anion lif-  
308 BeF- Beryllium monofluoride anion bef-  
309 BeF+ Beryllium monofluoride cation bef+  
310 MgF- magnesium fluoride anion mgf-  
311 MgF+ magnesium fluoride cation mgf+  
312 CaF Calcium monofluoride caf  
313 MgCl- magnesium monochloride anion mgcl-  
314 MgCl+ magnesium monochloride cation mgcl+  
315 CaCl calcium monochloride cacl  
316 ZnF- Zinc monofluoride anion znf-  
317 ZnF+ Zinc monofluoride cation znf+  
318 ZnCl Zinc monochloride zncl  
319 BeCl- beryllium monochloride anion becl-  
320 BeCl+ beryllium monochloride cation becl+  
321 BF- Boron monofluoride anion bf-  
322 BF+ Boron monofluoride cation bf+  
323 AlF- Aluminum monofluoride anion alf-  
324 AlF+ Aluminum monofluoride cation alf+  
325 BCl- boron monochloride anion bcl-  
326 BCl+ boron monochloride cation bcl+  
327 AlCl Aluminum monochloride alcl  
328 AlCl- aluminum monochloride anion alcl-  
329 AlCl+ aluminum monochloride cation alcl+  
330 ScF Scandium monofluoride scf  
331 BBr Boron monobromide bbr  
332 AlI Aluminum monoiodide ali  
333 CF- carbon monofluoride anion cf-  
334 CF+ carbon monofluoride cation cf+  
335 CCl- carbon monochloride anion ccl-  
336 CCl+ carbon monochloride cation ccl+  
337 SiF- silicon monofluoride anion sif-  
338 SiCl- silicon monochloride anion sicl-  
339 SiCl+ silicon monochloride cation sicl+  
340 NF- nitrogen monofluorine anion nf-  
341 NF+ nitrogen monofluoirde cation nf+  
342 NCl- nitrogen monochloride anion ncl-  
343 NCl+ nitrogen monochloride cation ncl+  
344 PF- phosphorus monofluoride anion pf-  
345 PF+ phosphorus monofluoride cation pf+  
346 PCl- phosphorus monochloride anion pcl-  
347 PCl+ phosphorus monochloride cation pcl+  
348 AsF Arsenic monofluoride asf  
349 NBr nitrogen monobromide nbr  
350 SbF Antimony monofluoride sbf  
351 SbCl Antimony monochloride sbcl  
352 FO- flourine oxide anion fo-  
353 FO+ fluorine monoxide cation fo+  
354 ClO- chlorine monoxide anion clo-  
355 SF- sulfur monofluoride anion sf-  
356 SCl- sulfur monochloride anion scl-  
357 BrO- Bromine monoxide anion bro-  
358 SeF Selenium monofluoride sef  
359 IO Iodine monoxide io  
360 ClF- clorine monofluoride anion clf-  
361 Cl2- chlorine diatomic anion cl2-  
362 BrF- bromine fluoride anion brf-  
363 BrF+ bromine fluoride cation brf+  
364 BrCl- bromine chloride anion brcl-  
365 BrCl+ bromine chloride cation brcl+  
366 IF Iodine monofluoride if  
367 ICl Iodine monochloride icl  
368 IBr Iodine monobromide ibr  
369 I2 Iodine diatomic i2  
370 I2+ Iodine diatomic cation i2+  
371 HCCl Chloromethylene hccl  
372 CHBr bromomethylene chbr  
373 HOBr Hypobromous acid hobr  
374 HOBr+ Hypobromous acid cation hobr+  
375 HOI Hypoiodous acid hoi  
376 FHF Hydrogen difluoride fhf  
377 FHF- Hydrogen difluoride anion fhf-  
378 NH2F monofluoroamine nh2f  
379 H2F2 Hydrogen fluoride dimer h2f2  
380 CD3F methylfluoride-d3 cd3f  
381 CD3Cl methyl chloride d3 cd3cl  
382 CH3Cl+ Methyl chloride cation ch3cl+  
383 CH3I methyl iodide ch3i  
384 SiH3I Silyl Iodide sih3i  
385 Ne2 Neon diatomic ne2  
386 Ne2+ Neon diatomic cation ne2+  
387 Li3 Lithium trimer li3  
388 Li3+ Lithium trimer cation li3+  
389 C3+ carbon trimer cation c3+  
390 C3H3 cyclopropenyl radical cpr  
391 C3H3- Propargyl anion c3h3-  
392 C3H3+ cyclopropenyl cation cpr+  
393 C3H3+ Propargyl cation c3h3+  
394 C3H5+ Allyl cation allyl+  
395 CH3CHCH 1-propenyl radical ch3chch  
396 Zn(CH3)2 dimethyl zinc dmz  
397 SiH2(CH3)2 dimethylsilane dms  
398 NaCN Sodium Cyanide nacn  
399 CuCN Copper cyanide cucn  
400 CN2 3H-Diazirin-3-ylidene cn2  
401 NCN Cyanoimidogen ncn  
402 N3- azide anion n3-  
403 HCCN cyanomethylene hccn  
404 HCNN diazomethyl radical hcnn  
405 CH2N2 diazirine ch2n2  
406 CH2NN diazomethane ch2nn  
407 NH2CN cyanamide cyanamide  
408 CH3CN+ Acetonitrile cation ch3cn+  
409 CH3NC methyl isocyanide ch3nc  
410 CH2CHNH vinylazine ch2chnh  
411 CH3CHN methylmethaniminyl radical ch3chn  
412 NHCHNH2 aminomethanimine cn2h4  
413 CH2CHNH2 aminoethene aminoethene  
414 CH2NCH3 N-methylmethanimine nmm  
415 CH3CHNH ethanimine ethanimine  
416 NH2BHNH2 diaminoborane nh2bhnh2  
417 NH2CH2NH2 diaminomethane nh2ch2nh2  
418 NH2CH2NH3+ diaminoethane, protonated pdam  
419 Li2O+ dilithium oxide cation li2o+  
420 Li2S dilithium sulfide li2s  
421 CCO Dicarbon monoxide cco  
422 CNO- fulminate cno-  
423 NCO- cyanate nco-  
424 SCN thiocyanato radical scn  
425 SCN- thiocyanide anion scn-  
426 BO2- Boron dioxide anion bo2-  
427 BO2+ Boron dioxide cation bo2+  
428 N2O+ Nitrous oxide cation n2o+  
429 NNS Nitrogen sulfide nns  
430 PPO Phosphorus oxide phosphide ppo  
431 CO2- Carbon dioxide anion co2-  
432 CO2+ Carbon dioxide cation co2+  
433 OCS+ Carbonyl sulfide cation cos+  
434 CS2- Carbon disulfide anion cs2-  
435 CS2+ Carbon disulfide cation cs2+  
436 TiO2 Titanium dioxide tio2  
437 SiS2 Silicon disulfide sis2  
438 GeS2 Germanium disulfide ges2  
439 CSe2 Carbon diselenide cse2  
440 SCTe Carbon sulfide Telluride scte  
441 NO2- Nitrogen dioxide anion no2-  
442 PO2 Phosphorus dioxide po2  
443 PO2- Phosphorus dioxide anion po2-  
444 PO2+ Phosphorus dioxide cation po2+  
445 AsO2 Aresenic dioxide aso2  
446 O3- Ozone anion o3-  
447 O3+ Ozone cation o3+  
448 SO2- Sulfur dioxide anion so2-  
449 SO2+ Sulfur dioxide cation so2+  
450 S3- Sulfur trimer anion s3-  
451 S3+ Sulfur trimer cation s3+  
452 TeO2 Tellurium Dioxide teo2  
453 CS2H+ Carbon disulfide, protonated cs2h+  
454 HNCO Isocyanic acid hnco  
455 HOCN cyanic acid hocn  
456 HCO2- formate anion hco2-  
457 HNNO nitrosoazane hnno  
458 HCOO formate neutral radical hcoo  
459 HOCO+ Hydrocarboxyl cation hoco+  
460 HNO2+ nitrous acid cation hno2+  
461 CH2CO+ Ketene cation ch2co+  
462 HCCOH ethynol hccoh  
463 Mg(OH)2 Magnesium dihydroxide h2mgo2  
464 CH2O2 Dioxirane diox  
465 H2O3 Hydrogen trioxide h2o3  
466 HSSSH trisulfane hsssh  
467 NaOCH3 Sodium methoxide naoch3  
468 CH2CHO Vinyloxy radical ch2cho  
469 CH3CO- Acetyl anion ch3co-  
470 CH3CO+ acetyl cation ch3co+  
471 CHONH2 formamide formamide  
472 CH2OOH CH2OOH radical ch2ooh  
473 CH3OO methylperoxy radical ch3oo  
474 CH3OO- methylperoxy anion ch3oo-  
475 CH3OO+ methylperoxy cation ch3oo+  
476 CH2CHOH ethenol ch2choh  
477 H2CONH2+ protonated formamide h2conh2+  
478 NH3CHO+ Formamide, N-Protonated nh3cho+  
479 CH2(OH)2 methanediol ch2o2h2  
480 CH3OOH Methyl peroxide ch3ooh  
481 H2OH2CO water formaldehyde dimer h2oh2co  
482 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
483 CH3CH2O Ethoxy radical ethoxy  
484 CH3OCH2 methoxymethyl radical ch3och2  
485 CH3OHH2O methanol water dimer ch3ohh2o  
486 H2OCH3OH water methanol dimer h2och3oh  
487 ZnF2 Zinc difluoride znf2  
488 FCN Cyanogen fluoride fcn  
489 ICN Cyanogen iodide icn  
490 BeF2 Beryllium fluoride bef2  
491 MgF2 Magnesium fluoride mgf2  
492 BeCl2 Beryllium chloride becl2  
493 MgCl2 Magnesium dichloride mgcl2  
494 CaCl2 Calcium Chloride cacl2  
495 ZnCl2 Zinc dichloride zncl2  
496 CaF2 Calcium difluoride caf2  
497 FCO Carbonyl fluoride fco  
498 FCO+ Carbonyl fluoride cation fco+  
499 ClCO carbonyl monochloride clco  
500 BrNO Nitrosyl bromide brno  
501 INO Nitrosyl iodide ino  
502 CF2- Difluoromethylene anion cf2-  
503 CF2+ Difluoromethylene cation cf2+  
504 CCl2 dichloromethylene ccl2  
505 CCl2- dichloromethylene anion ccl2-  
506 CCl2+ dichloromethylene cation ccl2+  
507 GeF2 Germanium difluoride gef2  
508 FOO Dioxygen monofluoride radical foo  
509 ClOO chloroperoxy radical cloo  
510 ClOO+ chloroperoxy cation cloo+  
511 OClO+ Chlorine dioxide cation oclo+  
512 OBrO Bromine dioxide radical obro  
513 NF2+ Difluoroamino cation nf2+  
514 SF2- sulfur difluoride anion sf2-  
515 SF2+ sulfur difluoride cation sf2+  
516 SCl2 Sulfur dichloride scl2  
517 BrOCl Bromine hypochlorite brocl  
518 BrOBr Bromine oxide brobr  
519 F3- trifluoride anion f3-  
520 Cl3- trichloride anion cl3-  
521 I3- triiodide i3-  
522 HCCF+ fluoroacetylene cation hccf+  
523 HCCCl Chloroacetylene hcccl  
524 HFCO formyl fluoride hfco  
525 HFCO+ formyl fluoride cation hfco+  
526 COHCl Formyl chloride cohcl  
527 COHBr Formyl bromide cohbr  
528 HOClO Chlorous acid hoclo  
529 CH2FCl fluorochloromethane ch2fcl  
530 CH2FI fluoroiodomethane ch2fi  
531 CH2ClI chloroiodomethane ch2cli  
532 CH2BrI bromoiodomethane ch2bri  
533 CH2I2 Diiodomethane ch2i2  
534 CH2CHF+ fluoroethene cation ch2chf+  
535 C2H3Br vinyl bromide c2h3br  
536 C2H3I Vinyl iodide c2h3i  
537 CH3OCl methyl hypochlorite ch3ocl  
538 C2H5F fluoroethane c2h5f  
539 CH3SiFH2 fluoromethylsilane ch3sifh2  
540 C2H5I Ethyl iodide c2h5i  
541 KrF2 Krypton difluoride krf2  
542 XeF2 Xenon difluoride xef2  
543 B4H10 Tetraborane(10) b4h10  
544 C4+ Carbon tetramer cation c4+  
545 C4H2 Diacetylene c4h2  
546 C2H3CCH 1-Buten-3-yne c2h3cch  
547 C4H4 cyclobutadiene cbd  
548 H2CCCCH2 Butatriene h2cccch2  
549 C4H6 1-Methylcyclopropene c3100047  
550 C4H6 Cyclobutene c822355  
551 C4H6 Methylenecyclopropane c6142730  
552 CH2CCHCH3 1,2-Butadiene butad12  
553 CH2CHCHCH2 1,3-Butadiene c106990  
554 CH3CCCH3 2-Butyne c503173  
555 CHCCH2CH3 1-Butyne c107006  
556 CH3CHCHCH2 methylallyl radical c4h7  
557 C4H8 methylcyclopropane mcp  
558 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
559 CH3CHCHCH3 2-Butene, (E)- bute2e  
560 CH3CHCHCH3 2-Butene, (Z)- bute2z  
561 B(CH3)3 trimethylborane bme3  
562 Al(CH3)3 trimethyl aluminum tma  
563 C(CH3)3 Tert-butyl radical tbutyl  
564 CH2CH(CH3)2 Isobutyl radical isobutyl  
565 CH3CHCH2CH3 2-Butyl radical butyl2  
566 CH3CH(CH3)CH3 Isobutane isobutane  
567 SiH(CH3)3 trimethylsilane trimsi  
568 Li3N trilithium nitride li3n  
569 C2N2+ Cyanogen cation c2n2+  
570 P4 Phosphorus tetramer p4  
571 HCCCN Cyanoacetylene hcccn  
572 C3H3N acrylonitrile ch2chcn  
573 C3H3N+ acrylonitrile cation ch2chcn+  
574 CH5N3 Guanidine guanidine  
575 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
576 CH6N3+ guanidinium ch6n3+  
577 C3H7N Cyclopropylamine cpram  
578 C3H7N Azetidine azet  
579 C2H8N2 Ethylenediamine ethdiam  
580 CH3NHNHCH3 dimethyl hydrazine dmh  
581 CH3CH(NH2)CH3 2-Propanamine pram2  
582 N(CH3)3 Trimethylamine trimeam  
583 P(CH3)3 trimethylphosphine tmp  
584 Li2O2 dilithium dioxide li2o2  
585 B2O2 Diboron dioxide b2o2  
586 CO3 Carbon trioxide co3  
587 CO3-- carbonate co3--  
588 NO3 Nitrogen trioxide no3  
589 NO3+ nitrogen trioxide cation no3+  
590 SO3- Sulfur trioxide anion so3-  
591 SO3+ Sulfur trioxide cation so3+  
592 SeO3 selenium trioxide seo3  
593 TeO3 Tellurium trioxide teo3  
594 HCO3- bicarbonate anion hco3-  
595 HSO3 Hydroxysulfonyl radical hso3  
596 C2H2CO cyclopropenone c2h2co  
597 HCCCHO 2-propynal hcccho  
598 C2H2O2+ Ethanedial cation c2h2o2+  
599 H2CO3 Carbonic acid h2co3  
600 H2CS3 thiocarbonic acid h2cs3  
601 H2NO3+ Nitric Acid, Protonated h2no3+  
602 H2SO3 Sulfurous acid h2so3  
603 C2H3NO Nitrosoethylene c2h3no  
604 CH3COO- acetate anion ch3coo-  
605 CH3ONO Methyl nitrite ch3ono  
606 NH2COOH Carbamic acid nh2cooh  
607 H3BO3 Boric acid h3bo3  
608 H3CO3+ carbonic acid, protonated h3co3+  
609 C3H4O 2-Propyn-1-ol c107197  
610 C3H4O allenol c9000071  
611 C3H4O Cyclopropanone cpone  
612 C3H4O Methylketene c6004440  
613 NH2CONH2+ Urea cation urea+  
614 NH2CSNH2 Thiourea thiourea  
615 C2H4O2 1,3-dioxetane c2h4o2  
616 CH3COOH Acetic acid ch3cooh  
617 CH3OCHO methyl formate ch3ocho  
618 CHOCH2OH hydroxy acetaldehyde haa  
619 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
620 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
621 HCOOHH2O Formic acid water dimer hcoohh2o  
622 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
623 CH3CONH2 Acetamide acetamide  
624 C2H5OO ethylperoxy radical c2h5oo  
625 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
626 C3H6O 2-Propen-1-ol c107186  
627 C3H6O Propylene oxide prox  
628 CH3COCH3 Acetone acetone  
629 CH3COCH3- acetone anion ch3coch3-  
630 C3H6S Thietane thietane  
631 C3H6S Thiirane, methyl- methiirane  
632 CH3CSCH3 Thioacetone ch3csch3  
633 C2H6O2 1,2-Ethanediol ethdiol  
634 CH3OOCH3 dimethylperoxide dmp  
635 CH3SOCH3 Dimethyl sulfoxide dmso  
636 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
637 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
638 CH3COHCH3+ acetone, protonated acetoneh+  
639 HOCH2CH2NH2 monoethanolamine mea  
640 CH3CHOHCH3 Isopropyl alcohol isoproh  
641 CH3OC2H5 Ethane, methoxy- etome  
642 C3H7SH 1-Propanethiol prsh  
643 CH3CHSHCH3 2-Propanethiol isoprsh  
644 CH3SCH2CH3 Ethane, (methylthio)- etsme  
645 H2OCH3OCH3 water dimethylether dimer h2och3och3  
646 Na2F2 Sodium Fluoride Dimer na2f2  
647 Na2Cl2 Disodium dichloride na2cl2  
648 C2F2 difluoroacetylene c2f2  
649 C2Cl2 dichloroacetylene c2cl2  
650 C2Cl2+ dichloroacetylene cation c2cl2+  
651 ClNO2 Nitryl chloride clno2  
652 BrONO Bromine nitrite brono  
653 N2F2 (Z)-Difluorodiazene n2f2_z  
654 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
655 COFCl Carbonic chloride fluoride cofcl  
656 CCl2O Phosgene cl2co  
657 Cl2CS Thiophosgene cl2cs  
658 COBr2 Carbonic dibromide cobr2  
659 BF3- Borane, trifluoro- anion bf3-  
660 AlF2Cl Aluminum chloride difluoride alclf2  
661 ScF3 Scandium trifluoride ScF3  
662 AlFCl2 Aluminum dichloride fluoride alcl2f  
663 AlCl3 Aluminum trichloride alcl3  
664 BBr3 Boron tribromide bbr3  
665 AlBr3 Aluminum Bromide albr3  
666 ClO3 Chlorine trioxide clo3  
667 ClO3- chlorate anion clo3-  
668 BrO3- Bromate anion bro3-  
669 CF3 Trifluoromethyl radical cf3  
670 CF3- Trifluoromethyl anion cf3-  
671 CF3+ Trifluoromethyl cation cf3+  
672 CCl3 Trichloromethyl radical ccl3  
673 CCl3- Trichloromethyl anion ccl3-  
674 CCl3+ Trichloromethyl cation ccl3+  
675 SiCl3 trichlorosilyl radical sicl3  
676 SiCl3+ trichlorosilyl cation sicl3+  
677 FOOF Perfluoroperoxide foof  
678 F2SO Thionyl Fluoride f2so  
679 FSSF Difluorodisulfane fssf  
680 S2F2 Thio-thionyl fluoride s2f2  
681 SOCl2 thionyl chloride socl2  
682 SeOCl2 selenium oxychloride seocl2  
683 NF3- Nitrogen trifluoride anion nf3-  
684 NF3+ Nitrogen trifluoride cation nf3+  
685 PF3 Phosphorus trifluoride pf3  
686 AsF3 Arsenic trifluoride asf3  
687 PCl3 Phosphorus trichloride pcl3  
688 SbF3 Antimony Trifluoride sbf3  
689 SbCl3 Antimony Trichloride sbcl3  
690 PBr3 Phosphorus tribromide pbr3  
691 AsBr3 Arsenic tribromide asbr3  
692 NI3 Nitrogen triiodide ni3  
693 PI3 Phosphorus triiodide pi3  
694 ClSSCl Disulfur dichloride s2cl2  
695 SF3 Sulfur trifluoride sf3  
696 BrF3 Bromine trifluoride brf3  
697 IF3 iodone trifluoride if3  
698 CHF2Cl difluorochloromethane chf2cl  
699 CHFCl2 fluorodichloromethane chfcl2  
700 CDCl3 trichloromethane-d cdcl3  
701 CHCl3 Chloroform chcl3  
702 SiHCl3 Trichlorosilane sihcl3  
703 CHF2I difluoroiodomethane chf2i  
704 CHFClI fluorochloroiodomethane chfcli  
705 CHCl2I dichloroiodomethane chcl2i  
706 CHClBr2 Methane, dibromochloro- chclbr2  
707 CHBr3 bromoform chbr3  
708 CHI3 Iodoform chi3  
709 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
710 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
711 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
712 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
713 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
714 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
715 C2H2Br2 1,1-dibromoethene c2h2br2  
716 CH2FCHO Fluoroacetaldehyde ch2fcho  
717 CH3COF Acetyl fluoride ch3cof  
718 CH2ClCHO chloroacetaldehyde ch2clcho  
719 CH3COCl Acetyl Chloride ch3cocl  
720 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
721 CH2ClCH2Cl Ethane, 1,2-dichloro- ch2clch2cl  
722 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
723 CH2CFCH3 2-fluoropropene 2fpro  
724 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
725 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
726 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
727 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
728 CH3CHClCH3 Propane, 2-chloro- prcl2  
729 CH3CH2CH2Br n-propyl bromide prbr  
730 CH3CHBrCH3 i-propyl bromide iprbr  
731 C3H9O+ trimethyl oxonium cation c3h9o+  
732 C5H5 cyclopentadienyl radical c5h5  
733 C5H5- cylopentadienyl anion c5h5-  
734 C5H6 1,3-Cyclopentadiene c542927  
735 C5H6 1-Buten-3-yne, 2-methyl- c78808  
736 C5H6 3-Penten-1-yne, (E)- c2004695  
737 C5H6 3-Penten-1-yne, (Z)- c1574409  
738 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
739 C5H6 Cyclopropylacetylene c6746947  
740 C5H7 1,3-pentadienyl radical pdyl  
741 C5H7 cyclopentenyl radical cpyl  
742 C5H8 1,2-Butadiene, 3-methyl- c598254  
743 C5H8 1,2-Pentadiene c591957  
744 C5H8 1,3-Butadiene, 2-methyl- c78795  
745 C5H8 1,3-Pentadiene, (E)- c2004708  
746 C5H8 1,3-Pentadiene, (Z)- c1574410  
747 C5H8 1,4-Pentadiene c591935  
748 C5H8 1-pentyne a1pentyne  
749 C5H8 2,3-Pentadiene c591968  
750 C5H8 Cyclobutane, methylene- c1120565  
751 C5H8 Cyclopentene c142290  
752 C5H8 Ethenylcyclopropane c693867  
753 CH3CCCH2CH3 2-Pentyne 2pentyne  
754 C5H10 1-Butene, 2-methyl- c563462  
755 C5H10 2-Butene, 2-methyl- c513359  
756 C5H10 2-Pentene, (E)- c646048  
757 C5H10 2-Pentene, (Z)- c627203  
758 C5H10 Cyclopentane c287923  
759 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
760 CH2CHCH2CH2CH3 1-pentene pentene  
761 C5H11 2-Methylbut-2-yl radical c4348350  
762 C5H12 Butane, 2-methyl- buta2  
763 C5H12 Pentane pentane  
764 C5H12 Propane, 2,2-dimethyl- neopentane  
765 Si(CH3)4 tetramethylsilane tms  
766 N2O3 Dinitrogen trioxide n2o3  
767 C3H2N2 Malononitrile c3h2n2  
768 CH2N4 1H-Tetrazole 1htz  
769 C3H3N2 imidazolyl radical im  
770 C3H3N2- imidizolyl anion im-  
771 C2H3N3 1H-1,2,4-Triazole c288880  
772 C4H4N pyrrolide radical c4h4n  
773 C4H4N- pyrrolide anion c4h4n-  
774 C3H4N2 1H-Pyrazole 1hpyraz  
775 C4H5N (E)-2-Butenenitrile c627269  
776 C4H5N (Z)-2-Butenenitrile c1190767  
777 C4H5N 2H-pyrrole pyrrole2  
778 C4H5N 3H-pyrrole pyrrole3  
779 C4H5N Cyclopropanecarbonitrile c5500210  
780 CH2CHCH2CN Allylcyanide ch2chch2cn  
781 C3H6N2 3-Aminopropionitrile c151188  
782 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
783 CH3CH2CH2CN Butanenitrile c109740  
784 C5H8 Bicyclo[2.1.0]pentane c185944  
785 C5H8 Spiropentane c157404  
786 C4H9N Cyclobutylamine cbam  
787 C4H9N Pyrrolidine pyrrolidine  
788 C3H10N2 1,2-Diaminopropane diampr12  
789 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
790 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
791 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
792 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
793 NC4H12+ tetramethyl ammonium cation nc4h12+  
794 C3O2+ Carbon suboxide cation c3o2+  
795 CaCO3 Calcium Carbonate caco3  
796 ONONO Nitrosyl nitrite onono  
797 PO4--- phosphate po4---  
798 SO4-- sulfate so4--  
799 HOONO2 peroxy nitric acid hoono2  
800 HSO4- bisulfate anion hso4-  
801 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
802 C3H2O2 Propiolic acid c3h2o2  
803 CHOCOOH oxo acetic acid oaa  
804 H2SO4 Sulfuric acid h2so4  
805 H2SeO4 Selenic acid h2seo4  
806 C3H3NO Oxazole oxazole  
807 CH3C(O)OO acetyl peroxy radical ch3coo2  
808 CH3NO3 Methyl nitrate ch3no3  
809 H3PO4 Phosphoric Acid h3po4  
810 C4H4O Furan furan  
811 C4H4O+ Furan cation furan+  
812 C4H4S Thiophene furans  
813 C3H4O2 β–Propiolactone beta  
814 C3H4O2 2-Propenoic acid propenoic2  
815 C3H4O2 Methyl glyoxal megly  
816 C3H4O2 propanedial propanedial  
817 C3H4O2 propenalol propenalol  
818 HOCHCCHOH allenediol aldiol  
819 C2H4O3 1,2,3-trioxolane c2h4o3  
820 C2H4O3 trioxolane124 triox  
821 HOCH2COOH Hydroxyacetic acid hac  
822 CH2CHCONH2 Acrylamide c79061  
823 CH5N3S Hydrazinecarbothioamide c79196  
824 H2NCH2COOH Glycine glycine  
825 C4H6O cis-2-butenal butenal2c  
826 C4H6O Cyclobutanone cbutone  
827 C4H6O Furan, 2,3-dihydro- furan23h  
828 C4H6O Furan, 2,5-dihydro- furan25h  
829 CH2CHOCHCH2 Vinyl ether vinylether  
830 CHOCHCHCH3 2-Butenal butenal2  
831 C4H6S Thiophene, 2,3-dihydro- thiop23h  
832 C4H6S Thiophene, 2,5-dihydro- thiop25h  
833 C2H6N2O Urea, methyl- c598505  
834 C3H6O2 1,3-Dioxolane dioxolane  
835 CH3CH2COOH Propanoic Acid propanoic  
836 CH3COOCH3 methyl acetate aame  
837 CH3SSSCH3 dimethyl trisulfide c2h6s3  
838 C3H7NO dimethylformamide dmf  
839 C3H7NO Propanamide propanam  
840 C2H3OC2H5 Ethene, ethoxy- c109922  
841 C4H8O Cyclobutanol c2919235  
842 C4H8O Furan, tetrahydro- thf  
843 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
844 CH3COCH2CH3 2-Butanone buta2one  
845 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
846 CHOCH2CH2CH3 Butanal butanal  
847 C3H8O2 1,3-Propanediol c504632  
848 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
849 C3H8O2 Methane, dimethoxy- c109875  
850 C3H8O2 Propylene glycol c57556  
851 C3H8S2 1,3-Propanedithiol c109808  
852 C4H10O 1-Butanol butanol1  
853 C4H10O 1-Propanol, 2-methyl- c78831  
854 C4H10O 2-Butanol, (.+/-.)- butanol2  
855 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
856 C4H10O Ethoxy ethane etoet  
857 C4H10O Propane, 2-methoxy- c598538  
858 C4H10O+ 1-Butanol cation butanol1+  
859 C2H5SC2H5 Diethyl sulfide etset  
860 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
861 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
862 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
863 FNO3 Fluorine nitrate fno3  
864 ClONO2 Chlorine nitrate clono2  
865 BrONO2 Bromine nitrate brono2  
866 TiCl4 Titanium tetrachloride ticl4  
867 ClO4- perchlorate anion clo4-  
868 BF4- tetrafluoroboron anion bf4-  
869 ClFO3 Perchloryl fluoride clfo3  
870 SO2F2 Sulfuryl fluoride so2f2  
871 SO2Cl2 Sulfuryl chloride so2cl2  
872 F3NO Nitrogen trifluoride oxide f3no  
873 F3PO Phosphoryl fluoride pf3o  
874 Cl3PO Phosphoryl chloride pcl3o  
875 CF4 Carbon tetrafluoride cf4  
876 SiF4 Silicon tetrafluoride sif4  
877 TiF4 Titanium tetrafluoride tif4  
878 CFCl3 Trichloromonofluoromethane cfcl3  
879 GeF4 Germanium tetrafluoride gef4  
880 CCl4 Carbon tetrachloride ccl4  
881 CCl4+ Carbon tetrachloride cation ccl4+  
882 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
883 SiCl4 Silane, tetrachloro- sicl4  
884 CF3I trifluoroiodomethane cf3i  
885 CBrCl3 Methane, bromotrichloro- cbrcl3  
886 CBr2F2 Methane, dibromodifluoro- cbr2f2  
887 GeCl4 Germanium Tetrachloride gecl4  
888 CCl3I trichloroiodomethane ccl3i  
889 CFClBrI fluorochlorobromoiodomethane cfclbri  
890 CF2I2 difluorodiiodomethane cf2i2  
891 CCl2I2 dichlorodiiodomethane ccl2i2  
892 CBr3I tribromoiododmethane cbr3i  
893 CI4 tetraiodomethane ci4  
894 SiI4 silicon tetraiodide sii4  
895 C2HF3 Trifluoroethylene c2hf3  
896 C2HF3+ Trifluoroethylene cation c2hf3+  
897 CHClCCl2 Trichloroethylene chclccl2  
898 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
899 HClO4 perchloric acid hclo4  
900 HSO3F Fluorosulfonic acid hso3f  
901 CF3OH trifluoromethanol cf3oh  
902 CHClCCHCl 1,3-dichloroallene chclcchcl  
903 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
904 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
905 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
906 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
907 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
908 SiCl3CH3 methyltrichlorosilane sicl3ch3  
909 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
910 NH3BCl3 Amminetrichloroboron nh3bcl3  
911 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
912 C3H5ClO Oxirane, (chloromethyl)- c106898  
913 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
914 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
915 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
916 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
917 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
918 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
919 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
920 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
921 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
922 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
923 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
924 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
925 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
926 C4H9F 1-fluorobutane butaf1  
927 CH3CHFCH2CH3 2-fluorobutane butaf2  
928 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
929 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
930 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
931 XeF4 Xenon tetrafluoride xef4  
932 C6H2 hexatriyne c6h2  
933 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
934 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
935 C6H4 Benzyne benzyne  
936 C6H5 phenyl phenyl  
937 C6H5- phenyl anion phenyl-  
938 C6H6 2,4-Hexadiyne hexadiyne  
939 C6H6 3,4-Dimethylenecyclobutene cb34m  
940 C6H6 Benzene benzene  
941 C6H6 Trimethylenecycopropane tmcp  
942 C6H6+ Benzene cation c6h6+  
943 C6H8 (E)-hexa-1,3,5-triene c821078  
944 C6H8 (E)-hexa-2,3,4-triene c59660650  
945 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
946 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
947 C6H8 1,3-Cyclohexadiene cyhexadiene13  
948 C6H8 1,4-Cyclohexadiene cyhexadiene14  
949 C6H8 3-Methylenecyclopentene c930267  
950 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
951 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
952 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
953 C6H10 1,3-Hexadiene, (E)- hexdi13e  
954 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
955 C6H10 1,4-Hexadiene, (E)- hexdi14t  
956 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
957 C6H10 1,5-Hexadiene c592427  
958 C6H10 1-Butyne, 3,3-dimethyl- c917920  
959 C6H10 1-Hexyne hexyne1  
960 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
961 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
962 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
963 C6H10 2-Hexyne c764352  
964 C6H10 cyclohexene cyclohexene  
965 C6H10 Cyclopentene, 1-methyl- c693890  
966 C6H10 Cyclopentene, 3-methyl- c1120623  
967 C6H10 Cyclopentene, 4-methyl- c1759815  
968 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
969 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
970 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
971 C6H12 (E)-2-Hexene e2hexene  
972 C6H12 (E)-3-methylpent-2-ene c616126  
973 C6H12 (E)-hex-3-ene e3hexene  
974 C6H12 (Z)-3-methylpent-2-ene c922623  
975 C6H12 (Z)-hex-2-ene z2hexene  
976 C6H12 (Z)-hex-3-ene z3hexene  
977 C6H12 2,3-dimethylbut-1-ene c563780  
978 C6H12 2,3-dimethyl-but-2-ene tmeet  
979 C6H12 3-methylenepentane c760214  
980 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
981 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
982 C6H12 Cyclohexane cyclohexane  
983 C6H12 Cyclopentane, methyl- c96377  
984 C6H12 Ethylcyclobutane c4806615  
985 C6H12 hex-1-ene hexene1  
986 C6H14 Butane, 2,2-dimethyl- buta22  
987 C6H14 Butane, 2,3-dimethyl- buta23  
988 C6H14 Hexane hexane  
989 C6H14 Pentane, 2-methyl- penta2  
990 C6H14 Pentane, 3-methyl- penta3  
991 C4N2 2-Butynedinitrile c4n2  
992 C4H2N2 Fumaronitrile c4h2n2  
993 C2H2N4 sym-tetrazine ttz  
994 C3H3N3 1,3,5-Triazine triazine135  
995 CH3N5 5-Aminotetrazole c4418615  
996 C4H4N2 1,3-Diazine diazine13  
997 C4H4N2 Pyrazine pyrazine  
998 C4H4N2 Pyridazine pyridazine  
999 C4H4N2 Succinonitrile c110612  
1000 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
1001 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
1002 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
1003 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
1004 C5H5N E-2,4-pentadienenitrile bdcn  
1005 C5H5N Pyridine pyridine  
1006 B3N3H6 borazine borazine  
1007 C6H6 Fulvene fulvene  
1008 C4H6N2 1H-Imidazole, 2-methyl- c693981  
1009 C5H7N (E)-2-Pentenenitrile c26294984  
1010 C5H7N (E)-3-Pentenenitrile c16529661  
1011 C5H7N (Z)-2-Pentenenitrile c25899507  
1012 C5H7N 1H-Pyrrole, 1-methyl- c96548  
1013 C5H7N Cyclobutanecarbonitrile c4426113  
1014 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
1015 C5H9N Butanenitrile, 2-methyl- c18936179  
1016 C5H9N Pentanenitrile c110598  
1017 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
1018 C6H10 Bicyclo[3.1.0]hexane c285585  
1019 C5H11N Cyclopentanamine cypentam  
1020 C5H11N Piperidine piper  
1021 C4H12N2 1,2-Butanediamine c4426486  
1022 C4H12N2 2-Methyl-1,2-propanediamine c811938  
1023 Li2CO3 Lithium Carbonate li2co3  
1024 Na2CO3 Sodium Carbonate na2co3  
1025 C2O4-- oxalate anion c2o4  
1026 C2H3NO3 Oxamic acid oxamic  
1027 C4H4O2 2(5H)-Furanone furanone  
1028 C4H4O2 2-Oxetanone, 4-methylene- c674828  
1029 C2H4N2O2 Oxalamide oxalamide  
1030 C2H4CO3 Ethylene carbonate etco3  
1031 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
1032 C3H4S3 1,3-Dithiolane-2-thione c822388  
1033 C2H4O4 Formic acid dimer fadimer  
1034 C4H5NO 3-Methylisoxazole isox3m  
1035 C4H5NO Isoxazole, 5-methyl- c5765446  
1036 C4H5NS 4-Methylthiazole c693958  
1037 C5H6O 2-methylfuran furan2m  
1038 C5H6O 3-Methylfuran furan3m  
1039 C5H6S Thiophene, 2-methyl- c554143  
1040 C5H6S Thiophene, 3-methyl- c616444  
1041 C4H6O2 2,3-Butanedione c431038  
1042 C4H6O2 2-Propenoic acid, methyl ester c96333  
1043 C4H6O2 Crotonic Acid crot  
1044 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
1045 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
1046 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
1047 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
1048 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
1049 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
1050 C4H6OS Vinyl sulfoxide c1115157  
1051 CH6N4S Carbonothioic dihydrazide thiacarb  
1052 C2H6N2O2 (E)-Azodioxymethane c37765154  
1053 C2H6N2O2 Dimethylnitroamine c4164287  
1054 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
1055 C2H6O3S Sulfurous acid, dimethyl ester c616422  
1056 C4H7NO 2-Pyrrolidinone c616455  
1057 C4H7NO Ethoxyacetonitrile etoaccn  
1058 C4H7NO Methacrylamide c79390  
1059 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
1060 HCONH2CN2H4 formamide aminomethanimine dimer d13  
1061 C3H7ONO Propyl nitrite prono  
1062 CH3CH(CH3)ONO Isopropyl nitrite c541424  
1063 CH3CH(NH2)COOH Alanine alanine  
1064 CH3NHCH2COOH Sarcosine sarcosine  
1065 NH2CH2CH2COOH β–alanine betaalanine  
1066 NH2COOC2H5 Urethane urethane  
1067 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
1068 C5H8O Cyclopentanone c120923  
1069 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
1070 C5H8O Methyl cyclopropyl ketone c765435  
1071 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
1072 NH2CONHC2H5 Urea, ethyl- c625525  
1073 C4H8O2 1,3-Dioxane dioxan13  
1074 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
1075 C4H8O2 1,4-Dioxane dioxan14  
1076 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
1077 C4H8O2 Ethyl acetate c141786  
1078 C4H8OS s-Ethyl thioacetate c625605  
1079 C3H8O3 1,2,3-Propanetriol glycerin  
1080 C3H8O2S (Methylsulfonyl)ethane c594434  
1081 C4H9NO Butanamide c541355  
1082 C4H9NO Propanamide, 2-methyl- c563837  
1083 C5H10O 2-Butanone, 3-methyl- c563804  
1084 C5H10O 2H-Pyran, tetrahydro- c142687  
1085 C5H10O 2-methylbutyraldehyde 2meba  
1086 C5H10O 2-Pentanone mpk  
1087 C5H10O Cyclopentanol c96413  
1088 C5H10O Oxetane, 3,3-dimethyl- c6921353  
1089 C5H10O Pentanal pal  
1090 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
1091 C5H10S 3-Ethylthio-1-propene c5296628  
1092 C5H10S Cyclopentanethiol c1679078  
1093 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
1094 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
1095 C4H10O2 1,1-Dimethoxyethane c534156  
1096 C4H10O2 1,3-Butanediol budiol13  
1097 C4H10O2 1,4-Butanediol budiol14  
1098 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
1099 C4H10OS Diethyl sulfoxide c70291  
1100 C4H10S2 1,4-Butanedithiol budisl14  
1101 C4H11NO Diethylhydroxylamine c3710847  
1102 C5H12O 1-Butanol, 2-methyl- c137326  
1103 C5H12O 1-Butanol, 3-methyl- c123513  
1104 C5H12O 1-Pentanol pentanol1  
1105 C5H12O 2-Butanol, 3-methyl- c598754  
1106 C5H12O 2-Pentanol peol2  
1107 C5H12O 3-Pentanol pentan3ol  
1108 C5H12O Butane, 1-methoxy- meobu  
1109 C5H12O Propane, 1-ethoxy- proet  
1110 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1111 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1112 C5H12S 1-Butanethiol, 3-methyl- c541311  
1113 C5H12S 1-Pentanethiol c110667  
1114 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1115 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1116 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1117 C5H12S Butane, 1-(methylthio)- c628295  
1118 C5H12S Ethyl propyl sulfide c4110503  
1119 C5H12S Propane, 2-(ethylthio)- c5145993  
1120 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1121 CF3CN Acetonitrile, trifluoro- cf3cn  
1122 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1123 B2Cl4 Diboron tetrachloride b2cl4  
1124 C2F4 Tetrafluoroethylene c2f4  
1125 C2F4+ Tetrafluoroethylene cation c2f4+  
1126 C2FCl3 fluorotrichloroethene c2fcl3  
1127 C2Cl4 Tetrachloroethylene c2cl4  
1128 CF3OF Trifluoromethylhypofluorite cf3of  
1129 AsF5 Arsenic pentafluoride asf5  
1130 PCl5 Phosphorus pentachloride pcl5  
1131 SF5 Sulfur pentafluoride sf5  
1132 SbCl5 Antimony pentachloride sbcl5  
1133 BrF5 bromine pentafluoride brf5  
1134 ClF5 chlorinepentafluoride clf5  
1135 IF5 pentafluoroiodine if5  
1136 CF3CHO trifluoroacetaldehyde cf3cho  
1137 CCl3CHO trichloroacetaldehyde ccl3cho  
1138 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1139 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1140 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1141 CF3COOH trifluoroacetic acid cf3cooh  
1142 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1143 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1144 C4H8Cl2 1,4-Dichlorobutane c110565  
1145 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1146 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1147 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1148 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1149 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1150 C5H11Cl Pentane, 1-chloro- pencl1  
1151 C6H5CH2 benzyl radical benzyl  
1152 C6H5CH3 toluene toluene  
1153 C7H8 cycloheptatriene cht  
1154 C7H8 Norbornadiene norbor  
1155 C7H8 Quadricyclane qucy  
1156 C7H12 Norbornane nor  
1157 C7H14 cycloheptane c7h14  
1158 C7H16 2-methylhexane 2mhex  
1159 C7H16 3-methylhexane hex3m  
1160 C7H16 heptane heptane  
1161 C6H7N 2-Methylpyridine mp  
1162 C6H5NH2 aniline aniline  
1163 C6H13N 2-Methylpiperidine pip2m  
1164 C6H13N cyclohexanamine cham  
1165 C6H15N triethylamine tea  
1166 N2O5 Dinitrogen pentoxide n2o5  
1167 C4H2O3 Maleic Anhydride malan  
1168 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1169 C5H4O2 furfural furfural  
1170 C6H5O phenoxy radical phenoxy  
1171 C5H5NO 2(1H)-Pyridinone c72762006  
1172 C5H5NO 2(3H)-Pyridinone c9000048  
1173 C5H5NO 2(5H)-Pyridinone c9000037  
1174 C5H5NO 2-Pyridinol c109104  
1175 C5H5NO 3(2H)-Pyridinone c9000004  
1176 C5H5NO 3(4H)-Pyridinone c9000026  
1177 C5H5NO 3(6H)-Pyridinone c9000015  
1178 C5H5NO 3-Pyridinol c109002  
1179 C5H5NO 4(1H)-Pryidinone c9000060  
1180 C5H5NO 4(3H)-Pryidinone c9000059  
1181 C5H5NO 4-Pyridinol c626642  
1182 C6H5OH phenol phenol  
1183 C6H6O 2,4-Cyclohexadienone c24599573  
1184 C6H6O 2,5-Cyclohexadienone c5664335  
1185 C6H5SH Benzenethiol phsh  
1186 HO2CCHNH2CH2OH Serine serine  
1187 C5H8O2 Acetylacetone acac  
1188 C4H8O2S Sulfolane sulfolane  
1189 CH(C2H3)3 trivinyl methane tvm  
1190 C6H10O cyclohexanone chexo  
1191 C6H12O hexanal c6h12o  
1192 C3H7OC3H7 di-n-propyl ether propr  
1193 CF3COCl trifluoroacetyl chloride cf3cocl  
1194 PF6- Hexafluorophosphate ion pf6-  
1195 SeF6 Selenium hexafluoride sef6  
1196 SF5Cl sulfur chloropentafluoride sf5cl  
1197 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1198 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1199 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1200 CCl3CHCl2 pentachloroethane ccl3chcl2  
1201 C6H5F Fluorobenzene bzf  
1202 C6H5Cl chlorobenzene bzcl  
1203 C6H5Br bromobenzene bzbr  
1204 C8H6 Calicene calicene  
1205 C6H5CCH phenylacetylene phac  
1206 C8H6 benzocyclobutadiene bcbd  
1207 C8H6 Pentalene pentalene  
1208 C6H5CHCH2 Styrene styrene  
1209 C8H8 cubane cubane  
1210 C8H8 cyclooctatetraene cot  
1211 C6H5CH2CH3 Ethylbenzene etbz  
1212 CH3C6H4CH3 meta-xylene mxylene  
1213 CH3C6H4CH3 paraxylene pxylene  
1214 C8H14 Bicyclo[2.2.2]octane bico222  
1215 C8H16 cyclooctane cyclooct  
1216 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1217 C8H18 Octane c8h18  
1218 C6H5CN phenyl cyanide phcn  
1219 C6H12N2 Triethylenediamine ted  
1220 C4O4-- squarate dianion c4o4--  
1221 S8 Octasulfur s8  
1222 C6H4O2 parabenzoquinone pbq  
1223 C4H4N2O2 Uracil uracil  
1224 C6H5OCH3 Anisole anisole  
1225 C5H9NO2 Proline proline  
1226 C6H12O2 Methyl pivalate c598981  
1227 C6H12O2 Hexanoic acid hexa  
1228 C4F4 tetrafluorcyclobutadiene c4f4  
1229 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
1230 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1231 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1232 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1233 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1234 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1235 C2F6 hexafluoroethane c2f6  
1236 IF7 Iodine heptafluoride if7  
1237 C6H4F2 metadifluorobenzene mdfb  
1238 C6H4F2 orthodifluorobenzene odfb  
1239 C6H4F2 1,4-difluorobenzene pdfb  
1240 C6H4Cl2 1,2-dichlorobenzene dcb12  
1241 C6H4Cl2 1,3-dichlorobenzene dcb13  
1242 C9H8 Indene indene  
1243 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1244 C9H12 n-propyl benzene prbz  
1245 C(CN)4 tetracyanomethane c5n4  
1246 C5H4N4 purine purine  
1247 C8H7N Indole indole  
1248 C3H3N3O3 cyanuric acid cyanuric  
1249 C6H5NO2 Nitrobenzene c6h5no2  
1250 C6H5COOH benzoic acid benzo  
1251 CH3COC6H5 acetophenone acph  
1252 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1253 C6H3F3 Benzene trifluoride 123 bzf3a  
1254 C10H8 Azulene azu  
1255 C10H16 adamantane adamantane  
1256 C6N4 Tetracyanoethylene tcne  
1257 C6N4- tetracyanoethylene anion tcne-  
1258 C10H22 Decane decane  
1259 C4F6 perfluorobutadiene c4f6  
1260 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1261 C3F8 perfluoropropane c3f8  
1262 Fe(CO)5 Iron pentacarbonyl ipc  
1263 Fe(C5H5)2 ferrocene fecp2  
1264 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1265 C12H8 Acenaphthylene acenaph  
1266 C12H8 biphenylene biph  
1267 C12H10 biphenyl biphenyl  
1268 C12H10 Heptalene heptalene  
1269 C6H12O6 Inositol inositol  
1270 C6F6 hexafluorobenzene c6f6  
1271 C13H10 Fluorene fluorene  
1272 C14H10 Anthracene anth  
1273 C14H10 Phenanthrene phenanthrene  
1274 C12H10N2 azobenzene azobenzene  
1275 C6H5COC6H5 benzophenone benzophenone  
1276 C16H10 Pyrene pyrene  
1277 C18H12 Tetracene tetracene  
1278 C19H16 Triphenylmethane tpm  
1279 C24H12 Coronene coronene  
1280 C60 Buckminsterfullerene c60