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List of which calculations are completed at QCISD(T)=FULL /cc-pVTZ

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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 LiH Lithium Hydride 1ΣC∞v
13 LiH+ lithium hydride cation 2ΣC∞v
14 BeH beryllium monohydride 2ΣC∞v
15 MgH magnesium monohydride 2ΣC∞v
16 TiH Titanium monohydride 4ΦC∞v
17 ZnH+ Zinc, protonated   
18 BeH2+ Beryllium dihydride cation   
19 MgH2 magnesium dihydride 1ΣgD∞h
20 Al Aluminum atom 2PKh
21 Al- Aluminum atom anion 3PKh
22 Al- Aluminum atom anion 1DKh
23 Al+ Aluminum atom cation 1SKh
24 Sc Scandium atom 2DKh
25 Sc+ Scandium cation 3DKh
26 Ga Gallium atom 2P 
27 Ga- Gallium atom anion 3POh
28 Ga+ Gallium atom cation 1S 
29 BH Boron monohydride 1ΣC∞v
30 BH Boron monohydride 3ΠC∞v
31 ScH Scandium monohydride 1ΣC∞v
32 ScH+ Scandium monohydride cation 2ΣC∞v
33 GaH Gallium monohydride 1ΣC∞v
34 GaH+ Gallium monohydride cation 2ΣC∞v
35 BH3+ boron trihydride cation 2B2C2v
36 BH3+ boron trihydride cation  C2v
37 AlH3 aluminum trihydride 1A1'D3h
38 AlH3- aluminum trihydride anion  C3v
39 ScH3 Scandium trihydride 1A1'D3h
40 ScH3 Scandium trihydride 1A1C3v
41 BH4 borohydride 2B2C2v
42 BH4- borohydride anion 1A1Td
43 C Carbon atom 3P0Kh
44 C- Carbon atom anion 4SKh
45 C- Carbon atom anion 2DKh
46 Si- Silicon atom anion 4SKh
47 Ge Germanium atom 3PKh
48 Ge- Germanium anion 4SKh
49 Ge+ Germanium cation 2PKh
50 CH Methylidyne 2Π1/2C∞v
51 SiH Silylidyne 2ΠC∞v
52 SiH+ silicon monohydride cation 1ΣC∞v
53 GeH germylidene 2ΠC∞v
54 GeH+ Germaniun monohyrdide cation 1ΣC∞v
55 CH2 Methylene 3B1C2v
56 CH2 Methylene 3ΣGD∞h
57 CH2 Methylene 1A1C2v
58 CH2- methylene anion 2B1C2v
59 CH2+ methylene cation 2A1C2v
60 CH2+ methylene cation 2ΠD∞h
61 GeH2 germylene 1A1C2v
62 CH3 Methyl radical 2A1D3h
63 CH3- methyl anion 1A1C3v
64 CH3+ methyl cation 1A1'D3h
65 SiH3 Silyl radical 2A1C3v
66 SiH3+ Silyl cation 1A1'D3h
67 GeH3 Germyl radical 2A1C3v
68 GeH3+ germyl cation 1A1'D3h
69 CH4 Methane 1A1Td
70 CH4- Methane anion 2A1Td
71 SiH2D2 silane-d2   
72 SiH4 Silane 1A1Td
73 GeH4 Germane 1A1Td
74 SiH5+ Silane, protonated   
75 N Nitrogen atom 4SKh
76 P Phosphorus atom 4SKh
77 V Vanadium atom 4FKh
78 V+ Vanadium atom cation 5DKh
79 As Arsenic atomic 4SKh
80 As- Arsenic anion 3PKh
81 As+ Arsenic cation 3PKh
82 PH phosphorus monohydride 3Σ-C∞v
83 AsH Arsenic monohydride 3ΣC∞v
84 NH2 Amino radical 2B1C2v
85 NH2+ Amino cation 3B1C2v
86 NH2+ Amino cation 1A1C2v
87 NH3 Ammonia 1A1C3v
88 NH3- Ammonia anion 2A1C3v
89 NH3+ ammonia cation 2A2"D3h
90 PH3 Phosphine 1A1C3v
91 PH3+ Phosphine cation 2A1C3v
92 AsH3 Arsine 1A1C3v
93 AsH3+ Arsine cation 2A1C3v
94 AsH4+ Arsonium   
95 NH4 Ammonium radical   
96 NH4+ ammonium cation 1A1Td
97 PH4 Phosphoranyl radical   
98 PH4+ phosphonium cation   
99 O Oxygen atom 3SKh
100 S Sulfur atom 3PKh
101 S Sulfur atom   
102 S- Sulfur atom anion 2PKh
103 S+ Sulfur atom cation 4SKh
104 Se Selenium atom 3PKh
105 Se- Selenium atom anion 2PKh
106 Se+ Selenium atom cation 4SKh
107 OH Hydroxyl radical 2ΠC∞v
108 OH- hydroxide anion 1ΣC∞v
109 OH+ hydoxyl cation 3ΣC∞v
110 HS Mercapto radical 2ΠC∞v
111 HS- mercapto anion 1ΣC∞v
112 HS+ sulfur monohydride cation 3ΣC∞v
113 CrH+ Chromium hydride cation 5ΣC∞v
114 HSe Selenium monohydride 2ΠC∞v
115 HSe- selenium monohydride anion 1ΣC∞v
116 HSe+ selenium monohydride cation 3ΣC∞v
117 H2O Water 1A1C2v
118 H2O- water anion 2A1C2v
119 H2O- water anion 2A'Cs
120 H2O+ water cation 2B1C2v
121 HDO Water-d1 1A1C2v
122 H2S Hydrogen sulfide 1A1C2v
123 H2S+ Hydrogen sulfide cation 2B1C2v
124 H2Se Hydrogen selenide 1A1C2v
125 H2Se+ Hydrogen selenide cation 2B1C2v
126 H3O+ hydronium cation 1A1C3v
127 H3S+ Sulfonium cation 1A1C3v
128 H3Se+ Hydrogen Selenide, protonated 1A1C3v
129 F Fluorine atom 2PKh
130 F- Fluorine atom anion 1SKh
131 F+ Fluorine atom cation 3SKh
132 F+ Fluorine atom cation 1DKh
133 Cl Chlorine atom 2PKh
134 Cl- Chlorine atom anion 1SKh
135 Cl+ Chlorine atom cation 3PKh
136 Cl+ Chlorine atom cation 1DKh
137 Br Bromine atom 2PKh
138 Br- Bromine atom anion 1SKh
139 Br+ Bromine atom cation 3PKh
140 HF Hydrogen fluoride 1ΣC∞v
141 HF- hydrogen fluoride anion 2ΣC∞v
142 HF+ hydrogen fluoride cation 2ΠC∞v
143 HCl Hydrogen chloride 1ΣC∞v
144 HCl- hydrogen chloride anion 2ΣC∞v
145 HCl+ hydrogen chloride cation 2ΠC∞v
146 HBr hydrogen bromide 1ΣC∞v
147 HBr- hydrogen bromide anion 2ΣC∞v
148 HBr+ hydrogen bromide cation 2ΠC∞v
149 H2Cl+ dihydrogen monochloride cation 1A1C2v
150 H2Br+ protonated hydrogen bromide 2A1C2v
151 Ne Neon atom 1SKh
152 Ne Neon atom   
153 Kr Krypton atom 1SKh
154 Kr+ Krypton cation 2PKh
155 HeLi+ Helium Lithium cation   
156 NeH neon hydrogen 2ΣC∞v
157 ArH+ Argon hydride cation 1ΣC∞v
158 KrH+ Protonated Krypton 1ΣC∞v
159 H2Ar H2 Ar dimer 1ΣC∞v
160 NaLi lithium sodium 1ΣC∞v
161 Na2 Sodium diatomic 1ΣgD∞h
162 Na2- sodium diatomic anion 2ΣuD∞h
163 Na2+ sodium diatomic cation 2ΣgD∞h
164 BeMg Beryllium Magnesium 1ΣC∞v
165 LiB Lithium boride 3ΠC∞v
166 LiAl Lithium Aluminum   
167 NaAl Sodium aluminum 1ΣC∞v
168 BeB Beryllium monoboride 2ΠC∞v
169 B2 Boron diatomic 1ΣgD∞h
170 B2+ Boron diatomic cation 2ΠD∞h
171 BAl Boron Aluminum 3ΣC∞v
172 BGa Boron Gallium 3ΣC∞v
173 AlGa Aluminum Gallium 3ΣC∞v
174 AlGa Aluminum Gallium 1ΣC∞v
175 Ga2 Gallium diatomic 3Piu 
176 HBBH Diborane(2) 3ΣGD∞h
177 B2H4 Diborane(4) D2d 1A1D2d
178 HBHHBH Diborane(4) C2V 1A1C2v
179 B2H6 Diborane 1AgD2h
180 B2H6+ Diborane cation   
181 Ga2H6 digallane 1AGD2h
182 BeC Beryllium Carbide 3Σ-C∞v
183 BeC Beryllium Carbide   
184 CaC Calcium monocarbide   
185 AlC Aluminum carbide 4ΣC∞v
186 BSi Boron silicide 4ΣC∞v
187 BSi Boron silicide 2ΣC∞v
188 C2 Carbon diatomic 1Σg+D∞h
189 C2 Carbon diatomic 3Σg- 
190 C2+ carbon diatomic cation 4ΣgD∞h
191 GeC Germanium monocarbide 1ΣC∞v
192 SiGe Silicon Germanium   
193 C2H Ethynyl radical 2ΣC∞v
194 C2H- Ethynyl anion 1ΣC∞v
195 C2H2+ acetylene cation 2ΠuD∞h
196 C2H2+ acetylene cation   
197 H2CC- vinylidene anion   
198 HCCH- acetylene anion   
199 HCCH- acetylene anion   
200 Si2H2 disilyne   
201 Si2H2 disilyne   
202 Si2H2 disilyne   
203 Si2H2 disilyne   
204 CH3Li methyl lithium 1A1C3v
205 CH2BH methyleneborane 1A1C2v
206 C2H3 vinyl 2A'Cs
207 C2H3- vinyl anion 1A'Cs
208 C2H3+ vinyl cation 1A1C2V bridging H
209 C2H3+ vinyl cation 1A1C2V HCCH2
210 C2H4- Ethylene anion 2AgC2h
211 C2H4+ Ethylene cation 2B3D2
212 Si2H4 Disilene   
213 Si2H4 Disilene   
214 Si2H4 Disilene   
215 CH3BH2 methylborane 1A'Cs
216 C2H5 Ethyl radical 2A'Cs
217 C2H6 Ethane 1A1gD3d
218 CH3SiH3 methyl silane 1A1C3
219 Si2H6 disilane 1EuD3d
220 LiN Lithium Nitride 3ΣC∞v
221 LiP Lithium monophosphide   
222 LiP Lithium monophosphide   
223 BeN+ Beryllium mononitride cation 3ΣC∞v
224 BeN+ Beryllium mononitride cation 1ΣC∞v
225 MgN Magnesium Nitride   
226 MgN Magnesium Nitride   
227 BP Boron monophosphide 3ΠC∞v
228 BP Boron monophosphide 1ΣC∞v
229 AlP Aluminum monophosphide 3ΣC∞v
230 AlP Aluminum monophosphide 3ΠC∞v
231 AlP Aluminum monophosphide 1ΣC∞v
232 GaP Gallium monophosphide 3ΣC∞v
233 GaP Gallium monophosphide 1ΣC∞v
234 GaAs Gallium arsenide 3Π 
235 GaAs Gallium arsenide 1Σ 
236 BN boron nitride 3ΠC∞v
237 BN boron nitride 1ΣC∞v
238 CN Cyano radical 2ΣC∞v
239 CN- cyanide anion 1ΣC∞v
240 SiP Silicon monophosphide 2ΠC∞v
241 N2 Nitrogen diatomic 1ΣgD∞h
242 N2 Nitrogen diatomic   
243 N2- nitrogen diatomic anion 2ΠgD∞h
244 N2+ diatomic nitrogen cation 2ΣgD∞h
245 PN Phosphorus mononitride 1ΣC∞v
246 HCN Hydrogen cyanide 1ΣC∞v
247 HCN+ hydrogen cyanide cation 2ΠC∞v
248 HNC+ hydrogen isocyanide cation   
249 HCP+ Phosphaethyne cation   
250 NNH+ Dinitrogen monohydride cation 1ΣC∞v
251 LiNH2 lithium amide   
252 HBNH Boranimine 1ΣC∞v
253 H2NN Isodiazene   
254 N2H2 (E)-diazene 1AgC2h
255 N2H2 (Z)-Diazene 1A1C2v
256 N2H2+ trans-diazene cation 2AGC2h
257 CH2NH Methanimine 1A'Cs
258 CH2NH+ Methanimine cation   
259 CHNH2 aminomethylene   
260 CHNH2+ Aminocarbene cation   
261 BH2NH2 Boranamine   
262 CH2NH2+ methyleneamine cation 1A1C2v
263 N2H4 Hydrazine 1AC2
264 N2H4+ hydrazine cation 2AGC2h
265 CH3NH2 methyl amine 1A'Cs
266 CH3NH2+ methyl amine cation 2A'Cs
267 SiH3NH2 Silane, amino   
268 N2H5+ protonated hydrazine 1A'Cs
269 BH3PH3 borane phosphine   
270 BH3NH3 borane ammonia 1A1C3v
271 CH3NH3 methyl ammonium radical 2A1C3v
272 CH3PH3+ methyl phosphine, protonated 1A1C3v
273 N2H7+ ammonia ammonium dimer   
274 LiO lithium oxide 2ΣC∞v
275 LiS Lithium monosulfide 2ΠC∞v
276 LiS+ Lithium sulfide cation 3ΣC∞v
277 NaO sodium monoxide 2ΣC∞v
278 NaS Sodium sulfide 2ΠC∞v
279 LiSe Lithium monoselenide   
280 CaO Calcium monoxide 1ΣC∞v
281 CaS Calcium sulfide 1ΣC∞v
282 BO boron monoxide 2ΣC∞v
283 ScO Scandium monoxide 2ΣC∞v
284 GaO Gallium monoxide 2ΣC∞v
285 GaS Gallium monosulfide   
286 CO Carbon monoxide 1ΣC∞v
287 CO- carbon monoxide anion 2ΠC∞v
288 CO+ carbon monoxide cation 2ΣC∞v
289 SiO Silicon monoxide 1ΣC∞v
290 SiS silicon monosulfide 1ΣC∞v
291 TiO Titanium monoxide 3ΔC∞v
292 CSe Carbon monoselenide 1ΣC∞v
293 GeO Germanium monoxide 1ΣC∞v
294 GeO+ Germanium monoxide cation 2ΣC∞v
295 GeS Germanium monosulfide 1ΣC∞v
296 SiSe Silicon Monoselenide   
297 SiSe+ Silicon Monoselenide cation   
298 GeSe Germanium monoselenide   
299 NO Nitric oxide 2ΠC∞v
300 NO- nitric oxide anion 3ΣC∞v
301 NO+ nitric oxide cation 1ΣC∞v
302 NS Mononitrogen monosulfide 2ΠC∞v
303 PO Phosphorus monoxide 2ΠC∞v
304 PS phosphorus sulfide 2ΣC∞v
305 VO Vanadium monoxide 4Σ- 
306 NSe Nitrogen monoselenide 2ΠC∞v
307 AsS Arsenic monosulfide 2ΠC∞v
308 PSe Phosphorus monoselenide 2ΠC∞v
309 AsSe Arsenic monoselenide 2ΠC∞v
310 O2 Oxygen diatomic 3ΣgD∞h
311 O2- oxygen diatomic anion 2ΠD∞h
312 O2-- dioxygen dianion   
313 SO Sulfur monoxide 3ΣC∞v
314 SO Sulfur monoxide 1ΣC∞v
315 SO+ sulfur monoxide cation 2ΠC∞v
316 S2 Sulfur diatomic 3ΣgD∞h
317 SeO Selenium monoxide 3ΣC∞v
318 Se2 Selenium diatomic 3ΣgD∞h
319 LiOH lithium hydroxide 1ΣC∞v
320 BeOH beryllium monohydroxide 2A'Cs
321 BeOH beryllium monohydroxide 2ΣC∞v
322 HBO Boron hydride oxide 1ΣC∞v
323 HBS hydrogen boron sulfide 1ΣC∞v
324 COH Hydroxymethylidyne   
325 COH+ Carbon Monoxide, protonated 1ΣC∞v
326 HCO Formyl radical 2A'Cs
327 HCO- formyl anion 1A'Cs
328 HCO+ Formyl cation 1ΣC∞v
329 HNO Nitrosyl hydride 1A'Cs
330 HNO+ Nitrosyl hydride cation 2A'Cs
331 NOH Hydroxyimidogen 3A"Cs
332 NOH+ O-protonated nitric oxide 2A'Cs
333 HO2 Hydroperoxy radical 2A"Cs
334 HO2+ Hydroperoxy cation 3A"Cs
335 HSO+ Sulfur Monoxide, S-protonated   
336 SOH Sulfur Hydroxide   
337 SOH+ Sulfur Monoxide, protonated   
338 H2CO- formaldehyde anion 2A'Cs
339 H2CO- formaldehyde anion   
340 H2CO+ formaldehyde cation 2B2C2v
341 H2CS Thioformaldehyde 1A1C2v
342 H2CS- thioformaldehyde anion   
343 H2CS- thioformaldehyde anion   
344 H2CS+ thioformaldehyde cation 2B2C2v
345 H2CSe Selenoformaldehyde   
346 H2NO nitroxide 2B1C2v
347 H2NO nitroxide 2A'Cs
348 H2O2 Hydrogen peroxide 1AC2
349 H2O2 Hydrogen peroxide 1AgC2h
350 H2OO water oxide   
351 HOSH hydrogen thioperoxide   
352 H2S2 Disulfane 1AC2
353 H2S2+ hydrogen disulfide cation 2BgC2h
354 H2Se2 hydrogen diselenide   
355 CH2OH Hydroxymethyl radical 2AC1
356 CH2OH+ hydroxymethyl cation 1A'Cs
357 CH3O- methoxy anion 1A1C3v
358 CH3O+ Methoxy cation 3A1C3v
359 H2CSH+ Thioformaldehyde, protonated 1A'Cs
360 NH2OH hydroxylamine 1A'Cs
361 NH2OH+ Hydroxylamine cation   
362 NH2SH Thiohydroxylamine   
363 NH2SH Thiohydroxylamine   
364 NH3S sulfidoazane   
365 CH3OH Methyl alcohol 1A'Cs
366 CH3OH- Methyl alcohol anion 2A'Cs
367 CH3OH- Methyl alcohol anion 2A'CS eclipsed
368 CH3OH+ Methyl alcohol cation 2A"Cs
369 CH3SH Methanethiol 1A'Cs
370 CH3SH+ Methanethiol cation 2A"Cs
371 SiH3OH silanol   
372 NH2OH2+ protonated hydroxylamine   
373 NH3OH+ N-protonated hydroxylamine   
374 H2OH2O water dimer 1A'Cs
375 CH3SH2+ protonated methylsulfide 1A'Cs
376 H5O2+ Dihydroxonium ion 1AC2
377 LiF lithium fluoride 1ΣC∞v
378 LiCl lithium chloride 1ΣC∞v
379 NaF sodium fluoride 1ΣC∞v
380 NaF+ sodium fluoride cation 2ΣC∞v
381 NaCl Sodium Chloride 1ΣC∞v
382 NaCl+ sodium chloride cation 2ΠC∞v
383 LiBr Lithium Bromide 1ΣC∞v
384 LiF+ lithium fluoride cation 2ΠC∞v
385 MgF+ magnesium fluoride cation 1ΣC∞v
386 TiCl Titanium Monochloride 4ΣC∞v
387 ZnF Zinc monofluoride 2ΣC∞v
388 CaBr Calcium monobromide   
389 BF Boron monofluoride 1ΣC∞v
390 AlF Aluminum monofluoride 1Σ+C∞v
391 ScF Scandium monofluoride 1ΣC∞v
392 GaF Gallium monofluoride 1ΣC∞v
393 GaF+ Gallium monofluoride cation 2ΣC∞v
394 AlBr Aluminum monobromide   
395 GaCl Gallium monochloride 1ΣGC∞v
396 GaCl+ Gallium monochloride cation 2ΣC∞v
397 GaBr Gallium monobromide   
398 CF Fluoromethylidyne 2ΠC∞v
399 SiF silicon monofluoride 2ΠC∞v
400 SiF+ silicon monofluoride cation 1ΣC∞v
401 SiCl Clorosilylidyne 2ΠC∞v
402 CBr Carbon monobromide 2ΠC∞v
403 GeF Germanium monofluoride 2ΠC∞v
404 GeF+ Germanium monofluoride cation 1ΣC∞v
405 GeCl Germanium monochloride 2ΠC∞v
406 GeCl+ Germanium monochloride cation   
407 SiBr Silicon monobromide 2ΠC∞v
408 SiBr+ Silicon monobromide cation   
409 NCl nitrogen monochloride 3ΣC∞v
410 AsF Arsenic monofluoride 3ΣC∞v
411 AsCl Arsenic monochloride 3ΣC∞v
412 PBr Phosphorus monobromide   
413 FO Oxygen monofluoride 2ΠC∞v
414 ClO Monochlorine monoxide 2ΠC∞v
415 ClO+ chlorine monoxide cation 3ΣC∞v
416 SF Monosulfur monofluoride 2ΠC∞v
417 SF+ sulfur monofluoride cation 3ΣC∞v
418 SCl sulfur monochloride 2ΠC∞v
419 SCl+ sulfur monochloride cation 3ΣgC∞v
420 BrO Bromine monoxide 2ΠC∞v
421 BrO+ Bromine monoxide cation   
422 SeF Selenium monofluoride 2ΠC∞v
423 SBr Sulfur monobromide radical   
424 SBr+ Sulfur monobromide cation   
425 SeCl Selenium monochloride 2ΠC∞v
426 SeBr Selenium monobromide   
427 BrCl Bromine monochloride 1ΣC∞v
428 F2 Fluorine diatomic 1ΣgD∞h
429 F2- flourine diatomic anion 2ΣuD∞h
430 F2+ flourine diatomic cation 2ΠgD∞h
431 ClF Chlorine monofluoride 1Σ+C∞v
432 ClF+ clorine monofluoride cation 2ΠC∞v
433 Cl2 Chlorine diatomic 1ΣgD∞h
434 Cl2+ chlorine diatomic cation 2ΠgD∞h
435 BrF Bromine monofluoride 1ΣC∞v
436 Br2 Bromine diatomic 1ΣgD∞h
437 Br2- bromine diatomic anion 2ΣuD∞h
438 Br2+ bromine diatomic cation 2ΠgD∞h
439 HCF Fluoromethylene 1A'Cs
440 HCF Fluoromethylene 3A"Cs
441 HSiF fluorosilylene   
442 HSiCl Chlorosilylene   
443 HSiBr monobromosilylene   
444 HOF Hypofluorous acid 1A'Cs
445 HOCl hypochlorous acid 1A'Cs
446 HOCl+ hypochlorous acid cation   
447 F2H+ Fluorine, protonated 1A'Cs
448 ClFH+ Chlorine fluoride, F-protonated   
449 FClH+ Chlorine fluoride, Cl-protonated   
450 Cl2H+ Chlorine, protonated 1A'Cs
451 CH2Br bromomethyl radical   
452 CH2F fluoromethyl radical 2ACs
453 CH2F+ fluoromethyl cation   
454 CH2Cl+ chloromethyl cation   
455 CH2Cl chloromethyl radical 2A'Cs
456 CH2Cl chloromethyl radical 2B1C2v
457 NH2Cl chloramine 1A'Cs
458 CH3F+ methyl fluoride cation   
459 CH3F Methyl fluoride 1A1C3v
460 CH3Cl Methyl chloride 1A1C3v
461 SiH3F monofluorosilane 1A1C3v
462 SiH3Cl chlorosilane 1A1C1
463 CH3Br methyl bromide 1A1C3v
464 GeH3F monofluorogermane   
465 GeH3Cl monochlorogermane   
466 SiH3Br bromosilane 1A1C3v
467 NH3Cl+ protonated monochloroammonia   
468 CH3ClH+ methyl chloride, protonated   
469 NH4Cl Ammonium chloride   
470 LiNe+ Lithium Neon cation   
471 Ne2+ Neon diatomic cation 2ΣuD∞h
472 Ar2 Argon diatomic 1SgD∞h
473 Ar2+ Argon diatomic cation 2ΣuD∞h
474 Li3 Lithium trimer 2B2C2v
475 Li3+ Lithium trimer cation 1A1'D3h
476 C3 carbon trimer 1ΣgD∞h
477 C3 carbon trimer 1A1C2v
478 C3+ carbon trimer cation 2B2C2v
479 SiC2 Silicon dicarbide   
480 C3H3 cyclopropenyl radical 2A'Cs
481 C3H4 cyclopropene 1A1C2v
482 CH2CCH2 allene 1A1D2d
483 CH3CCH propyne 1A'C3v
484 C3H5 Allyl radical 2A"Cs
485 CH2CHCH3 Propene 1A'Cs
486 C3H7 n-Propyl radical 2A"C1
487 C3H7+ cyclopropane, protonated   
488 CH3CHCH3 Isopropyl radical 2AC2
489 CH3CHCH3+ Isopropyl cation 1AC2
490 C3H8 Propane 1A1C2v
491 Si3H8 trisilane   
492 LiCN lithium cyanide 1ΣC*V LiCN
493 LiCN lithium cyanide 1A'Cs
494 NaCN Sodium Cyanide 1ΣC∞v
495 NaCN Sodium Cyanide 1ACs
496 CuCN Copper cyanide 1ΣC∞v
497 CuCN Copper cyanide 3ΠCs
498 ZnCN Zinc monocyanide 2ΣC∞v
499 ZnNC Zinc isocyanide 2ΣC∞v
500 AlCN Aluminum monocyanide   
501 AlNC Aluminum isocyanide   
502 CNN Diazocarbene   
503 N3 azide radical 2ΠgD∞h
504 N3+ azide cation 3ΣgD∞h
505 N3+ azide cation 3ΣC∞v
506 HCCN cyanomethylene 3A"Cs
507 HCCN cyanomethylene 3ΣC∞v
508 HCCN cyanomethylene   
509 HN3 hydrogen azide 1A'Cs
510 HN3+ Hydrazoic acid cation   
511 HNCNH diiminomethane 1AC2
512 NH2CN cyanamide 1A1C2v
513 HNNNH+ 1,2-Triazadienium   
514 NH2NN+ hydrazoic acid, protonated   
515 CH3CN Acetonitrile 1A1C3v
516 CH3CN- acetonitrile anion 2EC3v
517 CHNCH2 2H-Azirine   
518 CHNHCH 1H-Azirine   
519 H2CCNH Ethenimine   
520 H2CNCH methyleneaminomethylene   
521 HCCNH2 Ethynamine   
522 HCNCH2+ 2H-Azirine cation   
523 HNCNH2+ diiminomethane, protonated 1A'Cs
524 NCNH3+ Cyanamide, protonated 1A1C3v
525 NH2CNH+ cyanamide, cn protonated   
526 NH3CN+ cyanamide, amine protonated   
527 CH2CHNH vinylazine 2A"CS cis
528 CH2CHNH vinylazine 2A"CS trans
529 C2H5NH+ Protonated Aziridine 1A1C2v
530 C2H6N+ aziridine, protonated 1A1C2v
531 CH3CH2NH2 Ethylamine   
532 CH3PHCH3 dimethylphosphine 1A'Cs
533 (CH3)2NH2+ dimethylammonium cation 1A1C2v
534 CH3CH2NH3+ ethylamine, protonated 1A'Cs
535 Li2O dilithium oxide 1ΣgD∞h
536 Li2S dilithium sulfide 1ΣGD∞h
537 Li2S dilithium sulfide 1A1C2v
538 Na2O disodium monoxide 1ΣgLinear
539 Na2S Sodium sulfide   
540 Na2S Sodium sulfide   
541 LiO2 Lithium dioxide   
542 NaO2 Sodium superoxide   
543 CCO Dicarbon monoxide 3ΣC∞v
544 CCO Dicarbon monoxide 1ΠC∞v
545 NCO isocyanato radical 2ΠC∞v
546 N2O Nitrous oxide 1ΣC∞v
547 N2O- Nitrous oxide anion 2A'Cs
548 OCS Carbonyl sulfide 1ΣC∞v
549 CS2 Carbon disulfide 1ΣgD∞h
550 SiS2 Silicon disulfide 1ΣGD∞h
551 GeO2 Germanium dioxide 1ΣgD∞h
552 OCSe Carbonyl selenide 1ΣC∞v
553 SCSe Carbon sulfide selenide   
554 CSe2 Carbon diselenide 1A1D∞h
555 NO2 Nitrogen dioxide 2A1C2v
556 NO2+ Nitrogen dioxide cation 1ΣGD∞h
557 NSO sulfinyl amidogen   
558 SNO Nitrogen oxide sulfide   
559 O3 Ozone 1A1Cs
560 SO2 Sulfur dioxide 1A1C2v
561 SSO Disulfur monoxide 1A'Cs
562 S3 Sulfur trimer 1A1C2v
563 S3 Sulfur trimer   
564 S3+ Sulfur trimer cation 2B2C2v
565 SeO2 Selenium dioxide 1A1C2v
566 SeO2+ Selenium dioxide cation 2A1C2v
567 HCCO ketenyl radical 2ΠC∞v
568 HCCO ketenyl radical 2A"Cs
569 HCNO fulminic acid 1ΣC∞v
570 HCNO fulminic acid 1A'Cs
571 HNCS Isothiocyanic acid   
572 HNCS Isothiocyanic acid   
573 HSCN thiocyanic acid 1A'Cs
574 HNNO+ Nitrous oxide, N-protonated 1A'Cs
575 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
576 HOCO Hydrocarboxyl radical 1A'cis
577 HOCO Hydrocarboxyl radical 1A'trans
578 O3H+ protonated ozone 1A'Cs
579 O3H+ protonated ozone   
580 SO2H+ protonated sulfur dioxide 1A'Cs
581 C2H2O Oxirene 1A1C2v
582 CH2CO Ketene 1A1C2v
583 CH2CS Thioketene   
584 Be(OH)2 Beryllium hydroxide   
585 Be(OH)2 Beryllium hydroxide   
586 NH2NO Nitrosamide 1AC1
587 H2COO Dioxymethyl radical 2A'Cs
588 H2COO+ dioxymethyl cation 2A'Cs
589 HCOOH Formic acid 1A'Cs
590 HCOOH Formic acid   
591 HSSSH trisulfane 1A'Cs
592 CH2BOH hydroxy(methylene)borane 1A'Cs
593 BH3CO Borane carbonyl 1A1C3v
594 CH3BO Borane, methyloxo- 1A1C3v
595 CH2COH+ ketene, protonated   
596 CH2NOH formaldoxime 1A'Cs
597 CH3NO nitrosomethane 1A'Cs
598 CNOH3 1,2-oxaziridine 1AC1
599 HOCHNH hydroxymethylimine 1A'CS H all up
600 CHSNH2 thioformamide   
601 NHCHSH Methanimidothioic acid   
602 C2H4O Ethylene oxide 1A1C2v
603 C2H4O+ ethylene oxide cation   
604 CH3CHO Acetaldehyde 1A'Cs
605 CH3CHO+ acetaldehyde cation   
606 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
607 C2H4S Thiirane 1A1C2v
608 CH2CHSH Ethenethiol   
609 CH3CHS Thioacetaldehyde 1A'C1
610 NH2CHOH+ Formamide, O-protonated   
611 CH3SSH Hydrogen methyl disulfide   
612 HSCH2SH Methanedithiol   
613 C2H4OH+ ethylene oxide, protonated 1A'Cs
614 CH3CHOH 1-hydroxy-ethyl radical 2AC1
615 CH3CHOH+ acetaldehyde, protonated 1A'Cs
616 NH2CH2OH aminomethanol   
617 CH3CH2SH ethanethiol 1A'Cs
618 CH3CH2SH ethanethiol 1AC1
619 CH3SCH3 Dimethyl sulfide 1A1C2v
620 CH3SCH3+ dimethyl sulfide cation   
621 CH3SeCH3 dimethylselenide 1A1C2v
622 CuF2 Copper difluoride 2ΠgD∞h
623 CNF iso cyanogen fluoride 1ΣC∞v
624 BrCN Cyanogen bromide 1ΣC∞v
625 FBO Boron monofluoride monoxide   
626 BeBr2 Beryllium bromide   
627 CaBr2 Calcium dibromide   
628 FCO Carbonyl fluoride 2A'Cs
629 FCO+ Carbonyl fluoride cation 1ΣC∞v
630 ClCO carbonyl monochloride 2A'Cs
631 BF2 Boron difluoride radical 2A1C2v
632 FNO Nitrosyl fluoride 1A'Cs
633 ClNO Nitrosyl chloride 1A'Cs
634 FNS Thionitrosyl fluoride 1A'Cs
635 FSN Thiazyl fluoride 1A'Cs
636 OPCl Phosphorus oxychloride   
637 CF2 Difluoromethylene 1A1D∞h
638 CFCl chlorofluoromethylene 1A'Cs
639 SiF2 Silicon difluoride 1A1C2v
640 SiF2+ Silicon difluoride cation 2A1C2v
641 GeCl2 Germanium dichloride 1A1C2v
642 CBr2 dibromomethylene 1A1C2v
643 CBr2 dibromomethylene 3B1C2v
644 FOO+ Fluorine dioxide cation   
645 OClO Chlorine dioxide 2B1D∞h
646 OClO- Chlorine dioxide anion 1A'Cs
647 ClSO Sulfur chloride oxide 2A"Cs
648 BrOO Bromine dioxide   
649 OBrO Bromine dioxide radical 2B1C2v
650 PF2 Phosphorus difluoride   
651 PF2+ Phosphorus difluoride cation   
652 FClO chlorosyl fluoride 1A'Cs
653 ClOF Chlorine hypofluorite 1A'Cs
654 SF2 sulfur difluoride 1A1C2v
655 SeF2 Selenium difluoride   
656 SeCl2 Selenium Dichloride   
657 SBr2 Sulfur dibromide   
658 SeBr2 Selenium dibromide   
659 Br3- tribromide anion   
660 SFCl Sulfur chloride fluoride   
661 HCCF Fluoroacetylene 1ΣC∞v
662 HCCCl Chloroacetylene 1ΣC∞v
663 HCCBr bromoacetylene 1ΣC∞v
664 HFCO+ formyl fluoride cation 2A'Cs
665 CHCl2 dichloromethyl radical 2B1C2v
666 CHCl2 dichloromethyl radical 2A'Cs
667 CHF2 difluoromethyl radical 2ACs
668 CHF2+ difluoromethyl cation   
669 CHFCl Chlorofluoromethyl radical   
670 CHFCl+ Chlorofluoromethyl cation   
671 CHCl2+ dichloromethyl cation   
672 CHBr2 dibromomethyl radical   
673 NHF2 difluoramine   
674 NHCl2 dichloroamine   
675 CH2F2 Methane, difluoro- 1A1C2v
676 SiH2F2 difluorosilane   
677 CH2Cl2 Methylene chloride 1A1C2v
678 CH2BrF Methane, bromofluoro- 1A'Cs
679 CH2BrCl Methane, bromochloro- 1A'Cs
680 CH2Br2 dibromomethane 1A1C2v
681 SiH2Cl2 dichlorosilane 1A1C2v
682 CH3MgBr Methyl Magnesium Bromide   
683 CH2CHF Ethene, fluoro- 1A'Cs
684 CH2FOH fluoromethanol   
685 CH2CH2Cl 2-chloroethyl radical 2A'Cs
686 CHClCH3 1-chloroethyl radical 2AC1
687 C2H5Br Ethyl bromide 1A'Cs
688 B4H10 Tetraborane(10) 1A1C2v
689 C4 Carbon tetramer 3ΣgD∞h
690 C4 Carbon tetramer   
691 C4H2 Diacetylene 1ΣgD∞h
692 C4H2+ diacetlyene cation 2ΠgD∞h
693 C4H4 Tetrahedrane   
694 CHCCH2CH3 1-Butyne 1A'Cs
695 C4H8 methylcyclopropane 1A'Cs
696 CH2CHCH2CH3 1-Butene 1AC1
697 CH3CH2CH2CH3 Butane 1AgAnti
698 CH3CH2CH2CH3 Butane 1AGauche
699 Li3N trilithium nitride 1A'D3h
700 Li3N trilithium nitride 1A1C3v
701 C2N2 Cyanogen 1ΣgD∞h
702 As4 Arsenic tetramer 1A1Td
703 HCCCN+ Cyanoacetylene cation 2ΠC∞v
704 H2CNCN cyanamide, methylene   
705 HNCCNH Ethenediimine   
706 CH3N3 methyl azide 1A'Cs
707 NH2CCNH2 Diaminoacetylene 1AC2
708 NH2CH2CN Aminoacetonitrile 1A'Cs
709 CH3NHN2+ methyl azide, protonated 1AC1
710 C2H5CN ethyl cyanide 1A'Cs
711 C4H6 Bicyclo[1.1.0]butane 1A1C2v
712 H2NCHCHNH2 diaminoethylene   
713 CH7N3 triaminomethane   
714 C4H8 cyclobutane 1A1D2d
715 NH2CH2CH2CH3 1-Propanamine 1A'Cs
716 P(CH3)3 trimethylphosphine 1A1C3v
717 N(SiH3)3 trisilylamine   
718 (CH3)3NH+ protonated trimethyl amine   
719 C3H7NH3+ n-propylamine, protonated 1A'Cs
720 C3O Tricarbon monoxide 1ΣC∞v
721 ONNO NO dimer 1Agtrans C2H
722 ONNO NO dimer 1A1cis C2V
723 S2N2 Disulfur dinitride 1AGD2h
724 CS3-- Carbonotrithioate   
725 NO3- nitrate anion 1A1'D3h
726 SO3 Sulfur trioxide 1A1'D3h
727 S4 Sulfur tetramer   
728 S4 Sulfur tetramer   
729 S4 Sulfur tetramer   
730 NH2NO2 nitramide 1A'Cs
731 C3H2O Propadienal   
732 C3H2O Propadienal   
733 H2SO3 Sulfurous acid 1A'Cs
734 CH3NCO methylisocyante   
735 HOCH2CN cyanomethanol   
736 CH3NO2 Methane, nitro- 1A'Cs
737 NH2COOH Carbamic acid 1A'Cs
738 NH2COOH Carbamic acid 1AC1
739 H3AlO3 Aluminum hydroxide   
740 CH2CHCHO Acrolein 1A'Cs
741 CH2CHCHO Acrolein   
742 NH2CONH2 Urea 1A1C2v
743 NH2COOH2+ Carbamic acid, O-protonated 1AC1
744 NH3COOH+ protonated Carbamic acid 1A'Cs
745 CH3COCH2 Acetonyl radical 2A"Cs
746 CH2C(OH)NH2 1-amino vinyl alchohol   
747 CH3C(OH)=NH Ethaninidic acid   
748 CH3CHNOH Acetaldoxime 1A'CS cis
749 HCONHCH3 N-methylformamide 1A'CS cis
750 CH3CSNH2 Ethanethioamide   
751 CH5N2O+ urea, N-protonated 1A'Cs
752 H2NCOHNH2+ urea, protonated 1A'Cs
753 C3H5OH Cyclopropanol 1AC1
754 C3H6O 2-Propen-1-ol 1AC1
755 C3H6O Acetone enol 1A'Cs
756 C3H6O Oxetane 1A1C2v
757 C3H6O Oxetane 1A'Cs
758 CH3CH2CHO Propanal 1A'Cs
759 CH3OC2H5 Ethane, methoxy- 1A'Cs
760 Li2F2 Lithium fluoride dimer   
761 FNO2 Nitryl fluoride 1A1C2v
762 FONO Nitrosyl hypofluorite 1A'CS cis
763 ClONO chlorine nitrite 1A'CS cis
764 CF2O Carbonic difluoride 1A1C2v
765 CF2O+ Carbonic difluoride cation   
766 BF3+ boron trifluoride cation   
767 BClF2 Chlorodifluoroborane   
768 ScF3 Scandium trifluoride 1A1'D3h
769 BCl3 Borane, trichloro- 1A1'D3h
770 GaF3 Gallium trifluoride 1A1'D3h
771 GaCl3 Gallium trichloride 1A1'D3h
772 CF3- Trifluoromethyl anion 1A1C3v
773 CF3+ Trifluoromethyl cation 1A1'D3h
774 CF2Cl difluorochloromethyl radical   
775 SiF3 Silicon trifluoride radical 2A1C3v
776 SiF3+ Silicon trifluoride cation 1A1'D3h
777 CFCl2 dichlorofluoromethyl radical   
778 CBr3 tribromomethyl radical   
779 ClO2F Chloryl fluoride 1A'Cs
780 ClOOCl Dichlorine dioxide 1AC2
781 SSCl2 Thiothionyl chloride   
782 NF3 Nitrogen trifluoride 1A1C3v
783 NCl3 nitrogen trichloride 1A1C3v
784 AsCl3 Arsenous trichloride 1A1C3v
785 NBr3 Nitrogen Tribromide 1A1C3v
786 ClF3 Chlorine trifluoride 1A1'D3h
787 ClF3 Chlorine trifluoride 1A1C2v
788 HClO3 Chloric Acid 1A'Cs
789 HClO3 Chloric Acid 1AC1
790 CHF3 Methane, trifluoro- 1A1C3v
791 SiHF3 trifluorosilane   
792 CHBrF2 Methane, bromodifluoro- 1A'Cs
793 CHFClBr fluorochlorobromomethane 1AC1
794 CHBrCl2 Methane, bromodichloro- 1A'Cs
795 CHBr2F dibromofluoromethane   
796 NF3H+ protonated nitrogen trifluoride 1A1C3v
797 AsF3H+ Arsenic trifluoride, protonated   
798 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
799 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
800 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
801 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
802 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
803 C2H4F2 1,2-difluoroethane 1AgC2H anti
804 C2H4F2 1,2-difluoroethane 1AC2 gauche
805 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
806 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
807 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
808 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
809 CH2BrCH2Cl 1-bromo-2-chloroethane   
810 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
811 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
812 CH2CHCH2F Allyl Fluoride   
813 CH3CHCHF trans-1-Fluoro-1-propene   
814 CH2FCH2OH 2-fluoroethanol   
815 CH2ClCH2OH 2-Chloroethanol 1A'Cs
816 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
817 CH2FCH2CH3 1-Fluoropropane 1A'Cs
818 CH2FCH2CH3 1-Fluoropropane   
819 CH3CHFCH3 2-Fluoropropane 1A'Cs
820 B5H9 pentaborane9   
821 C5H4 pentatetraene   
822 C5H6 Propellane 1A1D3h
823 C5H8 Bicyclo[1.1.1]pentane   
824 C5H8 Ethenylcyclopropane 1A'Cs
825 CH2N4 1H-Tetrazole 1A'Cs
826 C3H4N2 1H-Imidazole 1A'Cs
827 C3H4N2 2H-Imidazole 1A1C2v
828 C3H4N2 4H-Imidazole 1A'Cs
829 C4H5N Pyrrole 1A1C2v
830 C4H6N+ pyrrole, alpha-protonated 1A'Cs
831 C4H6N+ pyrrole, beta-protonated 1A'Cs
832 C4H6N+ pyrrole, protonated 1A1C2v
833 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
834 CH3CH2CH2CN Butanenitrile 1A'Cs
835 NH(C2H5)2 diethylamine 1A'Cs
836 C3O2 Carbon suboxide 1ΣGD∞h
837 B2O3 diboron trioxide   
838 B2O3 diboron trioxide   
839 MgCO3 Magnesium Carbonate 1A1C2v
840 BeCO3 Beryllium Carbonate 1A1C2v
841 CHOOCHO diformyl ether   
842 C3H3NS Thiazole   
843 C4H4O Furan 1A1C2
844 CH3COCCH 3-butyn-2-one 1A'Cs
845 C4H4Se selenophene   
846 CH3OCH2CN Methoxyacetonitrile 1A'Cs
847 CH3OCH2CN Methoxyacetonitrile 1AC1
848 CH3SO2NH2 methanesulfonamide 1A'Cs
849 CH2CHSCHCH2 Divinyl sulfide   
850 HCOOC2H5 Ethyl formate 1A'Cs
851 C2H6O2S Dimethyl sulfone 1A1C2v
852 C4H8S Thiophene, tetrahydro- 1AC1
853 C4H10O Methyl propyl ether 1AC1
854 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
855 C4H9SH 1-Butanethiol   
856 BrONO2 Bromine nitrate 1A'Cs
857 CF3Cl Methane, chlorotrifluoro- 1A1C3v
858 CF2Cl2 difluorodichloromethane 1A1C2v
859 TiF4 Titanium tetrafluoride 1A1Td
860 CF3Br Bromotrifluoromethane 1A1C3v
861 GeF4 Germanium tetrafluoride 1A1Td
862 CBrCl2F bromodichlorofluoromethane   
863 CBr2ClF dibromochlorofluoromethane   
864 CBr2Cl2 dibromodichloromethane 1A1C2v
865 CFBr3 fluorotribromomethane 1A1C3v
866 CBr3Cl tribromochloromethane 1A1C3v
867 CBr4 Carbon tetrabromide 1A1Td
868 SiBr4 Silicon tetrabromide 1A1Td
869 ClOF3 Chlorine trifluoride oxide 1A'Cs
870 SF4 Sulfur tetrafluoride 1A1C2v
871 SeF4 Selenium tetrafluoride   
872 SCl4 Sulfur tetrachloride   
873 CH2ClCCCl 1,3-dichloropropyne   
874 CHCl2CCH 3,3-dichloropropyne   
875 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
876 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
877 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
878 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
879 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
880 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
881 C2H2N2O Furazan   
882 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
883 NH3BF3 Amminetrifluoroboron 1A1C3v
884 C6H2 hexatriyne 1ΣgD∞h
885 C6H6 Prismane   
886 C6H6 1,2,4,5-Hexatetraene 1AgC2h
887 C6H6 Benzvalene 1A1C2v
888 C6H6 Dewar Benzene   
889 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
890 C6H7+ benzene, protonated 1A1C2v
891 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
892 C6H10 1,5-Hexadiene 1AgC2
893 C6H10 3-Hexyne 1A1C2v
894 C6H12 hex-1-ene 1A'Cs
895 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
896 C4H2N2 Fumaronitrile 1AgC2h
897 C5H6N+ Pyridinium 1A1C2v
898 MgSO4 Magnesium Sulfate 1A1C2v
899 C3H2O3 vinylene carbonate   
900 C2H2O4 Oxalic Acid 1AgC2h
901 C2H4N2S2 Ethanedithioamide 1AGC2h
902 C2H5NO3 Nitric acid, ethyl ester 1A'C1
903 C5H6O 2H-Pyran   
904 C5H6O Pentadienal   
905 C3H6O3 1,3,5-Trioxane 1A1C1
906 C3H6S3 1,3,5-Trithiane 1A1C3v
907 C5H8O Cyclopentanone 1AC2
908 C5H8O Methyl cyclopropyl ketone 1A'Cs
909 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
910 C4H8O2 Ethyl acetate 1A'Cs
911 C5H10O 2-methylbutyraldehyde 1AC1
912 C5H10O 3-Pentanone 1A1C2v
913 C4F2 difluorobutadiyne   
914 ClCOClCO Oxalyl chloride 1AGC2h
915 B2Cl4 Diboron tetrachloride 1A1D2
916 C2ClF3 Ethene, chlorotrifluoro-   
917 CF2CCl2 difluorodichloroethylene 1A1C2v
918 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
919 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
920 C2Br4 tetrabromoethene   
921 CF3OF Trifluoromethylhypofluorite 1A'Cs
922 SiF5- silicon pentafluoride anion   
923 SOF4 Sulfur tetrafluoride oxide 1A1C2v
924 SF5+ pentafluoro sulfur cation 1A1'D3h
925 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
926 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
927 CH2ClCCl3 1,1,1,2-tetrachloroethane   
928 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
929 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
930 C4H3ClO Furan, 2-chloro 1A'Cs
931 C4H3ClO Furan,3-chloro 1A'Cs
932 C7H7 cycloheptatrienyl radical 2A2C2v
933 C7H7+ cycloheptatrienyl cation 1A1'D7h
934 CH(CN)3 tricyanomethane   
935 HN=C=C(CN)2 Dicyanoketenimine   
936 C6H6O 2,5-Cyclohexadienone 1A1C2v
937 C5H8O2 Acetylacetone 1AC2
938 C7H10 Norbornene   
939 F2CCCF2 tetrafluoroallene   
940 CF3COO- trifluoro acetate anion 1A'Cs
941 CF3COF trifluoroacetyl fluoride 1A'Cs
942 PF6 Hexafluorophosphate neutral 2B2C2v
943 PF6- Hexafluorophosphate ion 1A1GOh
944 SF6 Sulfur Hexafluoride 1A1GOh
945 SeF6 Selenium hexafluoride 1A1GOh
946 CF3CHF2 pentafluoroethane 1A'Cs
947 S4N4 Tetrasulfur tetranitride   
948 C2Cl6 hexachloroethane 1A1gD3d
949 C6H4Cl2 1,4-dichlorobenzene   
950 C6H5NO nitrosobenzene 1A'Cs
951 C9H20 Nonane 1A1C2v
952 C3F6 hexafluoropropene   
953 C10H10 bullvalene   
954 C12H8 biphenylene 1AgD2h
955 S2F10 disulphur decafluoride   

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 k  
16 K- Potassium atom anion k-  
17 K+ Potassium atom cation k+  
18 Cu Copper atom cu  
19 Cu- Copper atom anion cu-  
20 Cu+ Copper atom cation cu+  
21 LiH- lithium hydride anion lih-  
22 NaH sodium hydride nah  
23 NaH- sodium hydride anion nah-  
24 NaH+ sodium hydride cation nah+  
25 KH Potassium hydride kh  
26 KH+ Potassium hydrogen cation kh+  
27 CuH Copper monohydride cuh  
28 Be Beryllium atom be  
29 Be- Beryllium atom anion be-  
30 Be+ Beryllium atom cation be+  
31 Mg Magnesium atom mg  
32 Mg- Magnesium atom anion mg-  
33 Mg+ Magnesium atom cation mg+  
34 Ca Calcium atom ca  
35 Ca- Calcium atom anion ca-  
36 Ca+ Calcium atom cation ca+  
37 Zn Zinc atom zn  
38 Zn- Zinc atom anion zn-  
39 Zn+ Zinc atom cation zn+  
40 BeH- berylium monohydride anion beh-  
41 BeH+ beryllium monohydride cation beh+  
42 MgH- magnesium monohydride anion mgh-  
43 MgH+ magnesium monohydride cation mgh+  
44 CaH Calcium monohydride cah  
45 CaH+ Calcium monohydride cation cah+  
46 ZnH Zinc monohydride znh  
47 BeH2 beryllium dihydride beh2  
48 CaH2 Calcium Hydride cah2  
49 ZnH2 Zinc hydride znh2  
50 B Boron atom b  
51 B- Boron atom anion b-  
52 B+ Boron atom cation b+  
53 BH- boron monohydride anion bh-  
54 BH+ boron monohydride cation bh+  
55 AlH aluminum monohydride alh  
56 AlH- aluminum monohydride anion alh-  
57 AlH+ aluminum monohydride cation alh+  
58 BH2 boron dihydride bh2  
59 BH2- boron dihydride anion bh2-  
60 BH2+ Boron dihydride cation bh2+  
61 AlH2 aluminum dihydride alh2  
62 AlH2- aluminum dihydride anion alh2-  
63 AlH2+ aluminum dihydride cation alh2+  
64 BH3 boron trihydride bh3  
65 BH3- boron trihydride anion bh3-  
66 AlH3+ aluminum trihydride cation alh3+  
67 GaH3 Gallium trihydride gah3  
68 AlH4- Aluminum tetrahydride anion alh4-  
69 C+ Carbon atom cation c+  
70 Si Silicon atom si  
71 Si+ Silicon atom cation si+  
72 Ti Titanium atom ti  
73 Ti- Titanium atom anion ti-  
74 Ti+ Titanium atom cation ti+  
75 Sn Tin atom sn  
76 Sn+ Tin cation sn+  
77 CH- methylidyne anion ch-  
78 CH+ Methylidyne cation ch+  
79 SiH- silicon monohydride anion sih-  
80 SiH2 silicon dihydride sih2  
81 SiH2- silicon dihydride anion sih2-  
82 SiH2+ silicon dihydride cation sih2+  
83 GeH2- germylene anion geh2-  
84 SiH3- Silyl anion sih3-  
85 CD4 methane-d4 cd4  
86 CH2D2 methane-d2 ch2d2  
87 CH3D methane-d ch3d  
88 CH4+ Methane cation ch4+  
89 CHD3 methane-d3 chd3  
90 SiH4+ Silane cation sih4+  
91 SnH4 Stannane snh4  
92 N- Nitrogen atom anion n-  
93 N+ Nitrogen atom cation n+  
94 P- Phosphorus atom anion p-  
95 P+ Phosphorus atom cation p+  
96 Sb Antimony atom sb  
97 NH Imidogen nh  
98 NH- Imidogen anion nh-  
99 NH+ imidogen cation nh+  
100 PH- phosphorus monohydride anion ph-  
101 PH+ phosphorus monohydride cation ph+  
102 AsH+ Arsenic monohydride cation ash+  
103 SbH Antimony monohydride sbh  
104 ND2 Amidogen-d2 nd2  
105 NH2- amino anion nh2-  
106 PH2 Phosphino radical ph2  
107 PH2- Phosphino anion ph2-  
108 PH2+ Phosphino cation ph2+  
109 AsH2 Arsenic dihydride ash2  
110 AsH2+ Arsenic dihydride cation ash2+  
111 ND3 Ammonia-d3 nd3  
112 SbH3 Stibine sbh3  
113 O- Oxygen atom anion o-  
114 O+ Oxygen atom cation o+  
115 Cr Chromium atom cr  
116 Te Tellurium atom te  
117 Te+ Tellurium atom cation te+  
118 DO Hydroxyl-d od  
119 DS Mercapto-d ds  
120 TeH Telluryl radical teh  
121 D2O Deuterium oxide d2o  
122 D2S Hydrogen sulfide-d2 d2s  
123 H2S- Hydrogen sulfide anion h2s-  
124 H2Te Hydrogen Telluride h2te  
125 Mn Manganese atom mn  
126 I Iodine atom iodine  
127 I- Iodine atom anion iodine-  
128 I+ Iodine atom cation iodine+  
129 DF Hydrofluoric acid-d df  
130 DCl Hydrochloric acid-d dcl  
131 HI Hydrogen iodide hi  
132 HI+ Hydrogen iodide cation hi+  
133 H2F+ dihydrogen fluoride cation h2f+  
134 H2I+ Iodonium h2i+  
135 Ne- Neon atom anion ne-  
136 Ne+ Neon atom cation ne+  
137 Ar Argon atom ar  
138 Ar- Argon atom anion ar-  
139 Ar+ Argon atom cation ar+  
140 Fe Iron atom fe  
141 Xe Xenon atom xe  
142 NeH+ neon hydrogen cation neh+  
143 XeH+ Xenon, protonated xeh+  
144 Co Cobalt atom cobalt  
145 Ni Nickel atom ni  
146 Li2 Lithium diatomic li2  
147 Li2- lithium diatomic anion li2-  
148 Li2+ lithium diatomic cation li2+  
149 NaLi- lithium sodium anion lina-  
150 NaLi+ lithium sodium cation lina+  
151 LiK Lithium Potassium lik  
152 NaK Sodium Potassium nak  
153 NaK+ Sodium Potassium diatomic cation nak+  
154 K2 Potassium diatomic k2  
155 Cu2 Copper diatomic cu2  
156 LiBe Lithium Beryllium libe  
157 LiMg Lithium magnesium limg  
158 NaBe Sodium Beryllium nabe  
159 NaMg Sodium Magnesium namg  
160 Be2 Beryllium diatomic be2  
161 Be2- Beryllium diatomic anion be2-  
162 Be2+ Beryllium diatomic cation be2+  
163 Mg2 Magnesium diatomic mg2  
164 Mg2- magnesium diatomic anion mg2-  
165 Mg2+ magnesium diatomic cation mg2+  
166 Ca2 Calcium diatomic ca2  
167 B2 Boron diatomic b2  
168 B2- Boron diatomic anion b2-  
169 Al2 Aluminum diatomic al2  
170 Al2- aluminum diatomic anion al2-  
171 Al2+ aluminum diatomic cation al2+  
172 LiBH4 Lithium borohydride libh4  
173 Al2H6 dialane al2h6  
174 LiC Lithium Carbide lic  
175 BC boron monocarbide bc  
176 BC- boron monocarbide anion bc-  
177 BC+ boron monocarbide cation bc+  
178 C2- carbon diatomic anion c2-  
179 SiC silicon monocarbide sic  
180 SiC- silicon monocarbide anion sic-  
181 SiC+ silicon monocarbide cation sic+  
182 Si2 Silicon diatomic si2  
183 Si2- silcon diatomic anion si2-  
184 Si2+ silcon diatomic cation si2+  
185 Ge2 Germanium diatomic ge2  
186 C2H+ Ethynyl cation c2h+  
187 ZnCH2 Zinc methylene znch2  
188 C2H2 Acetylene c2h2  
189 CCH2 vinylidene vinylidene  
190 CuCH3 monomethyl copper cuch3  
191 ZnCH3 Zinc monomethyl znch3  
192 C2H4 Ethylene c2h4  
193 CH3CH methylmethylene ch3ch  
194 CH2SiH2 silaethylene ch2sih2  
195 C2H5- Ethyl anion c2h5-  
196 C2H5+ Ethyl cation c2h5+  
197 C2H6+ ethane cation c2h6+  
198 GeH3CH3 methyl germane geh3ch3  
199 C2H7+ Ethane, protonated c2h7+  
200 LiN+ Lithium Nitride cation lin+  
201 BeN Beryllium mononitride ben  
202 BeN- Beryllium mononitride anion ben-  
203 BN- boron nitride anion bn-  
204 AlN- aluminum mononitride anion aln-  
205 AlN+ aluminum mononitride cation aln+  
206 GaN Gallium mononitride gan  
207 BN+ boron nitride cation bn+  
208 AlN Aluminum nitride aln  
209 CN+ Cyano cation cn+  
210 CP Carbon monophosphide cp  
211 CP- carbon monophosphide anion cp-  
212 CP+ carbon monophosphide cation cp+  
213 SiN Silicon nitride sin  
214 SiN- silicon mononitride anion sin-  
215 SiN+ silicon mononitride cation sin+  
216 SiP- Silicon monophosphide anion sip-  
217 SiP+ Silicon monophosphide cation sip+  
218 TiN Titanium mononitride tin  
219 PN- phosphorus nitride anion pn-  
220 PN+ phosphorus nitride cation pn+  
221 P2 Phosphorus diatomic p2  
222 P2- phosphorus diatomic anion p2-  
223 P2+ phosphorus diatomic cation p2+  
224 AsN Arsenic mononitride asn  
225 AsP Arsenic monophosphide asp  
226 SbN Antimony nitride sbn  
227 As2 Arsenic diatomic as2  
228 HNB hydrogen nitrogen boron hnb  
229 HNC hydrogen isocyanide hnc  
230 HCN- Hydrogen cyanide anion hcn-  
231 HCP Phosphaethyne hcp  
232 NNH Dinitrogen monohydride nnh  
233 HPO Hydrogen phosphorus oxide hpo  
234 HPO+ Hydrogen phosphorus oxide cation hpo+  
235 CNH2 Aminomethylidyne radical cnh2  
236 CNH2+ N-protonated hydrogen isocyanide cnh2+  
237 H2CN Dihydrogen cyanide radical h2cn  
238 H2CN+ hydrocyanonium cation h2cn+  
239 HCNH methyleneazane hcnh  
240 HCNH+ N-protonated HCN hcnh+  
241 CH2PH Phosphaethene ch3p  
242 P2H4 Diphosphine p2h4  
243 CH3PH2 Methyl phosphine ch3ph2  
244 CH3NH3+ protonated methylamine ch3nh3+  
245 NH3NH3 Ammonia Dimer nh3nh3  
246 LiO- lithium oxide anion lio-  
247 LiO+ lithium oxide cation lio+  
248 NaO- sodium oxide anion nao-  
249 NaO+ sodium oxide cation nao+  
250 KO Potassium monoxide ko  
251 KO+ Potassium monoxide cation ko+  
252 CuO Copper Monoxide cuo  
253 BeO beryllium oxide beo  
254 BeO- Beryllium monoxide anion beo-  
255 BeO+ Beryllium monoxide cation beo+  
256 BeS beryllium sulfide bes  
257 MgO magnesium oxide mgo  
258 MgO- magnesium oxide anion mgo-  
259 MgO+ magnesium oxide cation mgo+  
260 MgS magnesium sulfide mgs  
261 MgS- magnesium sulfide anion mgs-  
262 MgS+ magnesium sulfide cation mgs+  
263 ZnO zinc monoxide zno  
264 ZnS Zinc sulfide zns  
265 BeS- Beryllium monosulfide anion bes-  
266 BeS+ Beryllium monosulfide cation bes+  
267 BO- boron monoxide anion bo-  
268 AlO Aluminum monoxide alo  
269 AlO- Aluminum monoxide anion alo-  
270 AlO+ aluminum monoxide cation alo+  
271 BS boron sulfide bs  
272 BS- boron monosulfide anion bs-  
273 BS+ boron monosulfide cation bs+  
274 AlS Aluminum sulfide als  
275 AlS- aluminum monosulfide anion als-  
276 AlS+ aluminum monosulfide cation als+  
277 BO+ boron monoxide cation bo+  
278 CS carbon monosulfide cs  
279 CS- carbon monosulfide anion cs-  
280 CS+ carbon monosulfide cation cs+  
281 SiO- silicon monoxide anion sio-  
282 SiO+ silicon monoxide cation sio+  
283 SiS- silicon monosulfide anion sis-  
284 SiS+ silicon monosulfide cation sis+  
285 CSe- Carbon monoselenide anion cse-  
286 CSe+ Carbon monoselenide cation cse+  
287 NS- nitrogen sulfide anion ns-  
288 NS+ nitrogen sulfide cation ns+  
289 PO- phosphorus monoxide anion po-  
290 PO+ phosphorus monoxide cation po+  
291 PS- phosphorus monosulfide anion ps-  
292 PS+ phosphorus monosulfide cation ps+  
293 AsO Arsenic monoxide aso  
294 O2+ diatomic oxygen cation o2+  
295 SO- sulfur monoxide anion so-  
296 S2- sulfur diatomic anion s2-  
297 S2+ sulfur diatomic cation s2+  
298 SeO- selenium monoxide anion seo-  
299 SeO+ selenium monoxide cation seo+  
300 SeS Selenium monosulfide ses  
301 SeS- selenium monosulfide anion ses-  
302 SeS+ selenium monosulfide cation ses+  
303 TeO Tellurium monoxide teo  
304 Se2- selenium diatomic anion se2-  
305 Se2+ selenium diatomic cation se2+  
306 Te2 Tellurium diatomic te2  
307 NaOH sodium hydroxide naoh  
308 KOH Potassium hydroxide koh  
309 MgOH magnesium hydroxide mgoh  
310 CaOH Calcium monohydroxide caoh  
311 HCS Thioformyl radical hcs  
312 HCS- Thioformyl anion hcs-  
313 HCS+ Thioformyl cation hcs+  
314 HNO- Nitrosyl hydride anion hno-  
315 HNS Sulfur imide hns  
316 HNS- Sulfur imide anion hns-  
317 HO2- Hydroperoxy anion ho2-  
318 HS2 Thiosulfeno radical hs2  
319 H2CO Formaldehyde h2co  
320 HOCH hydroxycarbene hoch  
321 H2O2+ Hydrogen peroxide cation h2o2+  
322 CH3O Methoxy radical ch3o  
323 CH3S thiomethoxy ch3s  
324 NH3O Ammonia Oxide nh3o  
325 H2POH Phosphinous acid h2poh  
326 H3PO Phosphine oxide h3po  
327 H3O2+ hydrogen peroxide, protonated h3o2+  
328 CH3SeH Methane selenol ch3seh  
329 CH3OH2+ Methanol, protonated ch3oh2+  
330 H2ONH3 Water Ammonia Dimer h2onh3  
331 LiCl- lithium chloride anion licl-  
332 LiCl+ lithium chloride cation licl+  
333 NaF- sodium fluoride anion naf-  
334 KF Potassium Fluoride kf  
335 NaCl- sodium chloride anion nacl-  
336 KCl Potassium Chloride kcl  
337 CuF Copper monofluoride cuf  
338 LiBr- lithium bromide anion libr-  
339 LiBr+ lithium bromide cation libr+  
340 CuCl Copper monochloride cucl  
341 NaBr Sodium Bromide nabr  
342 NaBr- sodium bromide anion nabr-  
343 NaBr+ sodium bromide cation nabr+  
344 KBr Potassium Bromide kbr  
345 LiI Lithium Iodide lii  
346 NaI Sodium Iodide nai  
347 KI Potassium Iodide ki  
348 LiF- lithium fluoride anion lif-  
349 BeF Beryllium monofluoride bef  
350 BeF- Beryllium monofluoride anion bef-  
351 BeF+ Beryllium monofluoride cation bef+  
352 BeCl beryllium monochloride becl  
353 MgF Magnesium monofluoride mgf  
354 MgF- magnesium fluoride anion mgf-  
355 CaF Calcium monofluoride caf  
356 MgCl magnesium monochloride mgcl  
357 MgCl- magnesium monochloride anion mgcl-  
358 MgCl+ magnesium monochloride cation mgcl+  
359 CaCl calcium monochloride cacl  
360 ZnF- Zinc monofluoride anion znf-  
361 ZnF+ Zinc monofluoride cation znf+  
362 ZnCl Zinc monochloride zncl  
363 BeCl- beryllium monochloride anion becl-  
364 BeCl+ beryllium monochloride cation becl+  
365 BF- Boron monofluoride anion bf-  
366 BF+ Boron monofluoride cation bf+  
367 AlF- Aluminum monofluoride anion alf-  
368 AlF+ Aluminum monofluoride cation alf+  
369 BCl boron monochloride bcl  
370 BCl- boron monochloride anion bcl-  
371 BCl+ boron monochloride cation bcl+  
372 AlCl Aluminum monochloride alcl  
373 AlCl- aluminum monochloride anion alcl-  
374 AlCl+ aluminum monochloride cation alcl+  
375 BBr Boron monobromide bbr  
376 AlI Aluminum monoiodide ali  
377 CF- carbon monofluoride anion cf-  
378 CF+ carbon monofluoride cation cf+  
379 CCl carbon monochloride ccl  
380 CCl- carbon monochloride anion ccl-  
381 CCl+ carbon monochloride cation ccl+  
382 SiF- silicon monofluoride anion sif-  
383 SiCl- silicon monochloride anion sicl-  
384 SiCl+ silicon monochloride cation sicl+  
385 NF nitrogen fluoride nf  
386 NF- nitrogen monofluorine anion nf-  
387 NF+ nitrogen monofluoirde cation nf+  
388 NCl- nitrogen monochloride anion ncl-  
389 NCl+ nitrogen monochloride cation ncl+  
390 PF phosphorus monofluoride pf  
391 PF- phosphorus monofluoride anion pf-  
392 PF+ phosphorus monofluoride cation pf+  
393 PCl phosphorus chloride pcl  
394 PCl- phosphorus monochloride anion pcl-  
395 PCl+ phosphorus monochloride cation pcl+  
396 NBr nitrogen monobromide nbr  
397 SbF Antimony monofluoride sbf  
398 SbCl Antimony monochloride sbcl  
399 FO- flourine oxide anion fo-  
400 FO+ fluorine monoxide cation fo+  
401 ClO- chlorine monoxide anion clo-  
402 SF- sulfur monofluoride anion sf-  
403 SCl- sulfur monochloride anion scl-  
404 BrO- Bromine monoxide anion bro-  
405 IO Iodine monoxide io  
406 ClF- clorine monofluoride anion clf-  
407 Cl2- chlorine diatomic anion cl2-  
408 BrF- bromine fluoride anion brf-  
409 BrF+ bromine fluoride cation brf+  
410 BrCl- bromine chloride anion brcl-  
411 BrCl+ bromine chloride cation brcl+  
412 IF Iodine monofluoride if  
413 ICl Iodine monochloride icl  
414 IBr Iodine monobromide ibr  
415 I2 Iodine diatomic i2  
416 I2+ Iodine diatomic cation i2+  
417 HCCl Chloromethylene hccl  
418 CHBr bromomethylene chbr  
419 DOCl Hypochlorous acid-d docl  
420 HOBr Hypobromous acid hobr  
421 HOBr+ Hypobromous acid cation hobr+  
422 HOI Hypoiodous acid hoi  
423 FHF Hydrogen difluoride fhf  
424 FHF- Hydrogen difluoride anion fhf-  
425 NH2F monofluoroamine nh2f  
426 H2F2 Hydrogen fluoride dimer h2f2  
427 CD3F methylfluoride-d3 cd3f  
428 CD3Cl methyl chloride d3 cd3cl  
429 CH3Cl+ Methyl chloride cation ch3cl+  
430 CH3I methyl iodide ch3i  
431 SiH3I Silyl Iodide sih3i  
432 Ne2 Neon diatomic ne2  
433 C3H3 Propargyl radical propargyl  
434 C3H3- Propargyl anion c3h3-  
435 C3H3+ cyclopropenyl cation cpr+  
436 C3H3+ Propargyl cation c3h3+  
437 C3H5+ Allyl cation allyl+  
438 CH3CHCH 1-propenyl radical ch3chch  
439 Zn(CH3)2 dimethyl zinc dmz  
440 C3H6 Cyclopropane c3h6  
441 SiH2(CH3)2 dimethylsilane dms  
442 KCN Potassium cyanide kcn  
443 CN2 3H-Diazirin-3-ylidene cn2  
444 NCN Cyanoimidogen ncn  
445 N3- azide anion n3-  
446 HCNN diazomethyl radical hcnn  
447 CH2N2 diazirine ch2n2  
448 CH2NN diazomethane ch2nn  
449 CH3CN+ Acetonitrile cation ch3cn+  
450 CH3NC methyl isocyanide ch3nc  
451 CH3CHN methylmethaniminyl radical ch3chn  
452 NHCHNH2 aminomethanimine cn2h4  
453 C2H5N Aziridine c2h5n  
454 CH2CHNH2 aminoethene aminoethene  
455 CH2NCH3 N-methylmethanimine nmm  
456 CH3CHNH ethanimine ethanimine  
457 NH2BHNH2 diaminoborane nh2bhnh2  
458 NH2CH2NH2 diaminomethane nh2ch2nh2  
459 CH3NHCH3 Dimethylamine ch3nhch3  
460 NH2CH2NH3+ diaminoethane, protonated pdam  
461 Li2O+ dilithium oxide cation li2o+  
462 CNO- fulminate cno-  
463 NCO- cyanate nco-  
464 SCN thiocyanato radical scn  
465 SCN- thiocyanide anion scn-  
466 BO2 Boron dioxide bo2  
467 BO2- Boron dioxide anion bo2-  
468 BO2+ Boron dioxide cation bo2+  
469 N2O+ Nitrous oxide cation n2o+  
470 NNS Nitrogen sulfide nns  
471 PPO Phosphorus oxide phosphide ppo  
472 CO2 Carbon dioxide co2  
473 CO2- Carbon dioxide anion co2-  
474 CO2+ Carbon dioxide cation co2+  
475 OCS+ Carbonyl sulfide cation cos+  
476 SiO2 silicon dioxide sio2  
477 CS2- Carbon disulfide anion cs2-  
478 CS2+ Carbon disulfide cation cs2+  
479 GeS2 Germanium disulfide ges2  
480 SCTe Carbon sulfide Telluride scte  
481 NO2- Nitrogen dioxide anion no2-  
482 PO2 Phosphorus dioxide po2  
483 PO2- Phosphorus dioxide anion po2-  
484 PO2+ Phosphorus dioxide cation po2+  
485 AsO2 Aresenic dioxide aso2  
486 O3- Ozone anion o3-  
487 O3+ Ozone cation o3+  
488 SO2- Sulfur dioxide anion so2-  
489 SO2+ Sulfur dioxide cation so2+  
490 S3- Sulfur trimer anion s3-  
491 TeO2 Tellurium Dioxide teo2  
492 CS2H+ Carbon disulfide, protonated cs2h+  
493 HNCO Isocyanic acid hnco  
494 HOCN cyanic acid hocn  
495 HCO2- formate anion hco2-  
496 HNNO nitrosoazane hnno  
497 HCOO formate neutral radical hcoo  
498 HOCO+ Hydrocarboxyl cation hoco+  
499 HNO2 Nitrous acid hno2  
500 HNO2+ nitrous acid cation hno2+  
501 CH2CO+ Ketene cation ch2co+  
502 HCCOH ethynol hccoh  
503 Mg(OH)2 Magnesium dihydroxide h2mgo2  
504 CH2O2 Dioxirane diox  
505 H2O3 Hydrogen trioxide h2o3  
506 NaOCH3 Sodium methoxide naoch3  
507 CH2CHO Vinyloxy radical ch2cho  
508 CH3CO Acetyl radical ch3co  
509 CH3CO- Acetyl anion ch3co-  
510 CH3CO+ acetyl cation ch3co+  
511 CHONH2 formamide formamide  
512 CH2OOH CH2OOH radical ch2ooh  
513 CH3OO methylperoxy radical ch3oo  
514 CH3OO- methylperoxy anion ch3oo-  
515 CH3OO+ methylperoxy cation ch3oo+  
516 CH2CHOH ethenol ch2choh  
517 H2CONH2+ protonated formamide h2conh2+  
518 NH3CHO+ Formamide, N-Protonated nh3cho+  
519 CH2(OH)2 methanediol ch2o2h2  
520 CH3OOH Methyl peroxide ch3ooh  
521 H2OH2CO water formaldehyde dimer h2oh2co  
522 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
523 CH3CH2O Ethoxy radical ethoxy  
524 CH3OCH2 methoxymethyl radical ch3och2  
525 CH3CH2OH Ethanol etoh  
526 CH3OCH3 Dimethyl ether meome  
527 CH3OHH2O methanol water dimer ch3ohh2o  
528 H2OCH3OH water methanol dimer h2och3oh  
529 ZnF2 Zinc difluoride znf2  
530 FCN Cyanogen fluoride fcn  
531 ClCN chlorocyanogen clcn  
532 ICN Cyanogen iodide icn  
533 BeF2 Beryllium fluoride bef2  
534 MgF2 Magnesium fluoride mgf2  
535 BeCl2 Beryllium chloride becl2  
536 MgCl2 Magnesium dichloride mgcl2  
537 CaCl2 Calcium Chloride cacl2  
538 ZnCl2 Zinc dichloride zncl2  
539 CaF2 Calcium difluoride caf2  
540 BrNO Nitrosyl bromide brno  
541 INO Nitrosyl iodide ino  
542 CF2- Difluoromethylene anion cf2-  
543 CF2+ Difluoromethylene cation cf2+  
544 CCl2 dichloromethylene ccl2  
545 CCl2- dichloromethylene anion ccl2-  
546 CCl2+ dichloromethylene cation ccl2+  
547 SiCl2 Dichlorosilylene sicl2  
548 GeF2 Germanium difluoride gef2  
549 FOO Dioxygen monofluoride radical foo  
550 ClOO chloroperoxy radical cloo  
551 ClOO+ chloroperoxy cation cloo+  
552 OClO+ Chlorine dioxide cation oclo+  
553 ClS2 Sulfur chloride cls2  
554 NF2 Difluoroamino radical nf2  
555 NF2+ Difluoroamino cation nf2+  
556 F2O Difluorine monoxide f2o  
557 SF2- sulfur difluoride anion sf2-  
558 SF2+ sulfur difluoride cation sf2+  
559 Cl2O Dichlorine monoxide cl2o  
560 SCl2 Sulfur dichloride scl2  
561 BrOCl Bromine hypochlorite brocl  
562 BrOBr Bromine oxide brobr  
563 F3- trifluoride anion f3-  
564 Cl3- trichloride anion cl3-  
565 I3- triiodide i3-  
566 HCCF+ fluoroacetylene cation hccf+  
567 HFCO formyl fluoride hfco  
568 COHCl Formyl chloride cohcl  
569 COHBr Formyl bromide cohbr  
570 BHF2 Difluoroborane bhf2  
571 BHCl2 Borane, dichloro- bhcl2  
572 HOClO Chlorous acid hoclo  
573 CH2FCl fluorochloromethane ch2fcl  
574 CH2FI fluoroiodomethane ch2fi  
575 CH2ClI chloroiodomethane ch2cli  
576 CH2BrI bromoiodomethane ch2bri  
577 CH2I2 Diiodomethane ch2i2  
578 CH2CHF+ fluoroethene cation ch2chf+  
579 C2H3Cl Ethene, chloro- ch2chcl  
580 C2H3Br vinyl bromide c2h3br  
581 C2H3I Vinyl iodide c2h3i  
582 CH3OCl methyl hypochlorite ch3ocl  
583 C2H5F fluoroethane c2h5f  
584 CH3CH2Cl Ethyl chloride c2h5cl  
585 CH3SiFH2 fluoromethylsilane ch3sifh2  
586 C2H5I Ethyl iodide c2h5i  
587 KrF2 Krypton difluoride krf2  
588 XeF2 Xenon difluoride xef2  
589 C4+ Carbon tetramer cation c4+  
590 C2H3CCH 1-Buten-3-yne c2h3cch  
591 C4H4 cyclobutadiene cbd  
592 H2CCCCH2 Butatriene h2cccch2  
593 C4H6 Cyclobutene c822355  
594 C4H6 Methylenecyclopropane c6142730  
595 CH2CCHCH3 1,2-Butadiene butad12  
596 CH2CHCHCH2 1,3-Butadiene c106990  
597 CH3CCCH3 2-Butyne c503173  
598 CH3CHCHCH2 methylallyl radical c4h7  
599 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
600 CH3CHCHCH3 2-Butene, (E)- bute2e  
601 CH3CHCHCH3 2-Butene, (Z)- bute2z  
602 B(CH3)3 trimethylborane bme3  
603 Al(CH3)3 trimethyl aluminum tma  
604 C(CH3)3 Tert-butyl radical tbutyl  
605 CH2CH(CH3)2 Isobutyl radical isobutyl  
606 CH3CHCH2CH3 2-Butyl radical butyl2  
607 CH3CH(CH3)CH3 Isobutane isobutane  
608 SiH(CH3)3 trimethylsilane trimsi  
609 C2N2+ Cyanogen cation c2n2+  
610 P4 Phosphorus tetramer p4  
611 HCCCN Cyanoacetylene hcccn  
612 C3H3N acrylonitrile ch2chcn  
613 C3H3N+ acrylonitrile cation ch2chcn+  
614 CH5N3 Guanidine guanidine  
615 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
616 CH6N3+ guanidinium ch6n3+  
617 C3H7N Cyclopropylamine cpram  
618 C3H7N Azetidine azet  
619 C2H8N2 Ethylenediamine ethdiam  
620 CH3NHNHCH3 dimethyl hydrazine dmh  
621 CH3CH(NH2)CH3 2-Propanamine pram2  
622 N(CH3)3 Trimethylamine trimeam  
623 As(CH3)3 trimethyl arsine tmas  
624 Li2O2 dilithium dioxide li2o2  
625 K2O2 dipotassium dioxide k2o2  
626 B2O2 Diboron dioxide b2o2  
627 CO3 Carbon trioxide co3  
628 CO3-- carbonate co3--  
629 NO3 Nitrogen trioxide no3  
630 NO3+ nitrogen trioxide cation no3+  
631 SO3- Sulfur trioxide anion so3-  
632 SO3-- Sulfate dianion so3--  
633 SO3+ Sulfur trioxide cation so3+  
634 SeO3 selenium trioxide seo3  
635 TeO3 Tellurium trioxide teo3  
636 HCO3- bicarbonate anion hco3-  
637 HNO3 Nitric acid hno3  
638 HSO3 Hydroxysulfonyl radical hso3  
639 C2H2CO cyclopropenone c2h2co  
640 HCCCHO 2-propynal hcccho  
641 C2H2O2 Ethanedial c2h2o2  
642 C2H2O2+ Ethanedial cation c2h2o2+  
643 H2CO3 Carbonic acid h2co3  
644 H2CS3 thiocarbonic acid h2cs3  
645 H2NO3+ Nitric Acid, Protonated h2no3+  
646 C2H3NO Nitrosoethylene c2h3no  
647 CH3COO- acetate anion ch3coo-  
648 CH3ONO Methyl nitrite ch3ono  
649 H3BO3 Boric acid h3bo3  
650 H3CO3+ carbonic acid, protonated h3co3+  
651 C3H4O 2-Propyn-1-ol c107197  
652 C3H4O allenol c9000071  
653 C3H4O Cyclopropanone cpone  
654 C3H4O Methylketene c6004440  
655 NH2CONH2+ Urea cation urea+  
656 NH2CSNH2 Thiourea thiourea  
657 C2H4O2 1,3-dioxetane c2h4o2  
658 CH3COOH Acetic acid ch3cooh  
659 CH3OCHO methyl formate ch3ocho  
660 CHOCH2OH hydroxy acetaldehyde haa  
661 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
662 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
663 HCOOHH2O Formic acid water dimer hcoohh2o  
664 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
665 CH3CONH2 Acetamide acetamide  
666 C2H5OO ethylperoxy radical c2h5oo  
667 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
668 C3H6O Propylene oxide prox  
669 CH3COCH3 Acetone acetone  
670 CH3COCH3- acetone anion ch3coch3-  
671 C3H6S Thietane thietane  
672 C3H6S Thiirane, methyl- methiirane  
673 CH3CSCH3 Thioacetone ch3csch3  
674 C2H6O2 1,2-Ethanediol ethdiol  
675 CH3OOCH3 dimethylperoxide dmp  
676 CH3SOCH3 Dimethyl sulfoxide dmso  
677 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
678 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
679 CH3COHCH3+ acetone, protonated acetoneh+  
680 HOCH2CH2NH2 monoethanolamine mea  
681 C3H7OH 1-Propanol proh  
682 CH3CHOHCH3 Isopropyl alcohol isoproh  
683 C3H7SH 1-Propanethiol prsh  
684 CH3CHSHCH3 2-Propanethiol isoprsh  
685 CH3SCH2CH3 Ethane, (methylthio)- etsme  
686 H2OCH3OCH3 water dimethylether dimer h2och3och3  
687 Na2F2 Sodium Fluoride Dimer na2f2  
688 Na2Cl2 Disodium dichloride na2cl2  
689 C2F2 difluoroacetylene c2f2  
690 C2Cl2 dichloroacetylene c2cl2  
691 C2Cl2+ dichloroacetylene cation c2cl2+  
692 ClNO2 Nitryl chloride clno2  
693 BrONO Bromine nitrite brono  
694 N2F2 (Z)-Difluorodiazene n2f2_z  
695 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
696 COFCl Carbonic chloride fluoride cofcl  
697 CCl2O Phosgene cl2co  
698 Cl2CS Thiophosgene cl2cs  
699 COBr2 Carbonic dibromide cobr2  
700 BF3 Borane, trifluoro- bf3  
701 BF3- Borane, trifluoro- anion bf3-  
702 AlF3 Aluminum trifluoride alf3  
703 AlF2Cl Aluminum chloride difluoride alclf2  
704 AlFCl2 Aluminum dichloride fluoride alcl2f  
705 BCl3+ Boron Trichloride cation bcl3+  
706 AlCl3 Aluminum trichloride alcl3  
707 BBr3 Boron tribromide bbr3  
708 AlBr3 Aluminum Bromide albr3  
709 ClO3 Chlorine trioxide clo3  
710 ClO3- chlorate anion clo3-  
711 BrO3- Bromate anion bro3-  
712 CF3 Trifluoromethyl radical cf3  
713 CCl3 Trichloromethyl radical ccl3  
714 CCl3- Trichloromethyl anion ccl3-  
715 CCl3+ Trichloromethyl cation ccl3+  
716 SiCl3 trichlorosilyl radical sicl3  
717 SiCl3+ trichlorosilyl cation sicl3+  
718 FOOF Perfluoroperoxide foof  
719 F2SO Thionyl Fluoride f2so  
720 FSSF Difluorodisulfane fssf  
721 S2F2 Thio-thionyl fluoride s2f2  
722 SOCl2 thionyl chloride socl2  
723 SeOCl2 selenium oxychloride seocl2  
724 NF3- Nitrogen trifluoride anion nf3-  
725 NF3+ Nitrogen trifluoride cation nf3+  
726 PF3 Phosphorus trifluoride pf3  
727 AsF3 Arsenic trifluoride asf3  
728 PCl3 Phosphorus trichloride pcl3  
729 SbF3 Antimony Trifluoride sbf3  
730 SbCl3 Antimony Trichloride sbcl3  
731 PBr3 Phosphorus tribromide pbr3  
732 AsBr3 Arsenic tribromide asbr3  
733 NI3 Nitrogen triiodide ni3  
734 PI3 Phosphorus triiodide pi3  
735 ClSSCl Disulfur dichloride s2cl2  
736 SF3 Sulfur trifluoride sf3  
737 BrF3 Bromine trifluoride brf3  
738 IF3 iodone trifluoride if3  
739 CHF2Cl difluorochloromethane chf2cl  
740 CHFCl2 fluorodichloromethane chfcl2  
741 CDCl3 trichloromethane-d cdcl3  
742 CHCl3 Chloroform chcl3  
743 SiHCl3 Trichlorosilane sihcl3  
744 CHF2I difluoroiodomethane chf2i  
745 CHFClI fluorochloroiodomethane chfcli  
746 CHCl2I dichloroiodomethane chcl2i  
747 CHClBr2 Methane, dibromochloro- chclbr2  
748 CHBr3 bromoform chbr3  
749 CHI3 Iodoform chi3  
750 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
751 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
752 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
753 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
754 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
755 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
756 C2H2Br2 1,1-dibromoethene c2h2br2  
757 CH2FCHO Fluoroacetaldehyde ch2fcho  
758 CH3COF Acetyl fluoride ch3cof  
759 CH2ClCHO chloroacetaldehyde ch2clcho  
760 CH3COCl Acetyl Chloride ch3cocl  
761 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
762 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
763 CH2CFCH3 2-fluoropropene 2fpro  
764 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
765 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
766 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
767 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
768 CH3CHClCH3 Propane, 2-chloro- prcl2  
769 CH3CH2CH2Br n-propyl bromide prbr  
770 CH3CHBrCH3 i-propyl bromide iprbr  
771 C3H9O+ trimethyl oxonium cation c3h9o+  
772 C5H5 cyclopentadienyl radical c5h5  
773 C5H5- cylopentadienyl anion c5h5-  
774 C5H6 1,3-Cyclopentadiene c542927  
775 C5H6 1-Buten-3-yne, 2-methyl- c78808  
776 C5H6 3-Penten-1-yne, (E)- c2004695  
777 C5H6 3-Penten-1-yne, (Z)- c1574409  
778 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
779 C5H6 Cyclopropylacetylene c6746947  
780 C5H7 1,3-pentadienyl radical pdyl  
781 C5H7 cyclopentenyl radical cpyl  
782 C5H8 1,2-Butadiene, 3-methyl- c598254  
783 C5H8 1,2-Pentadiene c591957  
784 C5H8 1,3-Butadiene, 2-methyl- c78795  
785 C5H8 1,3-Pentadiene, (E)- c2004708  
786 C5H8 1,3-Pentadiene, (Z)- c1574410  
787 C5H8 1,4-Pentadiene c591935  
788 C5H8 1-pentyne a1pentyne  
789 C5H8 2,3-Pentadiene c591968  
790 C5H8 Cyclobutane, methylene- c1120565  
791 C5H8 Cyclopentene c142290  
792 CH3CCCH2CH3 2-Pentyne 2pentyne  
793 C5H10 1-Butene, 2-methyl- c563462  
794 C5H10 2-Butene, 2-methyl- c513359  
795 C5H10 2-Pentene, (E)- c646048  
796 C5H10 2-Pentene, (Z)- c627203  
797 C5H10 Cyclopentane c287923  
798 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
799 CH2CHCH2CH2CH3 1-pentene pentene  
800 C5H11 2-Methylbut-2-yl radical c4348350  
801 C5H12 Butane, 2-methyl- buta2  
802 C5H12 Pentane pentane  
803 C5H12 Propane, 2,2-dimethyl- neopentane  
804 Si(CH3)4 tetramethylsilane tms  
805 N2O3 Dinitrogen trioxide n2o3  
806 C3H2N2 Malononitrile c3h2n2  
807 C3H3N2 imidazolyl radical im  
808 C3H3N2- imidizolyl anion im-  
809 C2H3N3 1H-1,2,4-Triazole c288880  
810 C4H4N pyrrolide radical c4h4n  
811 C4H4N- pyrrolide anion c4h4n-  
812 C3H4N2 1H-Pyrazole 1hpyraz  
813 C4H5N (E)-2-Butenenitrile c627269  
814 C4H5N (Z)-2-Butenenitrile c1190767  
815 C4H5N 2H-pyrrole pyrrole2  
816 C4H5N 3H-pyrrole pyrrole3  
817 C4H5N Cyclopropanecarbonitrile c5500210  
818 CH2CHCH2CN Allylcyanide ch2chch2cn  
819 C3H6N2 3-Aminopropionitrile c151188  
820 C5H8 Bicyclo[2.1.0]pentane c185944  
821 C5H8 Spiropentane c157404  
822 C4H9N Cyclobutylamine cbam  
823 C4H9N Pyrrolidine pyrrolidine  
824 C3H10N2 1,2-Diaminopropane diampr12  
825 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
826 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
827 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
828 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
829 NC4H12+ tetramethyl ammonium cation nc4h12+  
830 C3O2+ Carbon suboxide cation c3o2+  
831 CaCO3 Calcium Carbonate caco3  
832 ONONO Nitrosyl nitrite onono  
833 PO4--- phosphate po4---  
834 SO4-- sulfate so4--  
835 HOONO2 peroxy nitric acid hoono2  
836 HSO4- bisulfate anion hso4-  
837 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
838 C3H2O2 Propiolic acid c3h2o2  
839 CHOCOOH oxo acetic acid oaa  
840 H2SO4 Sulfuric acid h2so4  
841 H2SeO4 Selenic acid h2seo4  
842 CH3C(O)OO acetyl peroxy radical ch3coo2  
843 CH3NO3 Methyl nitrate ch3no3  
844 H3PO4 Phosphoric Acid h3po4  
845 C4H4O+ Furan cation furan+  
846 C4H4S Thiophene furans  
847 C3H4O2 β–Propiolactone beta  
848 C3H4O2 2-Propenoic acid propenoic2  
849 C3H4O2 Methyl glyoxal megly  
850 C3H4O2 propanedial propanedial  
851 C3H4O2 propenalol propenalol  
852 HOCHCCHOH allenediol aldiol  
853 C2H4O3 1,2,3-trioxolane c2h4o3  
854 C2H4O3 trioxolane124 triox  
855 HOCH2COOH Hydroxyacetic acid hac  
856 CH2CHCONH2 Acrylamide c79061  
857 CH5N3S Hydrazinecarbothioamide c79196  
858 H2NCH2COOH Glycine glycine  
859 C4H6O cis-2-butenal butenal2c  
860 C4H6O Cyclobutanone cbutone  
861 C4H6O Furan, 2,3-dihydro- furan23h  
862 C4H6O Furan, 2,5-dihydro- furan25h  
863 CH2CHOCHCH2 Vinyl ether vinylether  
864 CHOCHCHCH3 2-Butenal butenal2  
865 C4H6S Thiophene, 2,3-dihydro- thiop23h  
866 C4H6S Thiophene, 2,5-dihydro- thiop25h  
867 C2H6N2O Urea, methyl- c598505  
868 C3H6O2 1,3-Dioxolane dioxolane  
869 CH3CH2COOH Propanoic Acid propanoic  
870 CH3COOCH3 methyl acetate aame  
871 CH3SSSCH3 dimethyl trisulfide c2h6s3  
872 C3H7NO dimethylformamide dmf  
873 C3H7NO Propanamide propanam  
874 C2H3OC2H5 Ethene, ethoxy- c109922  
875 C4H8O Cyclobutanol c2919235  
876 C4H8O Furan, tetrahydro- thf  
877 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
878 CH3COCH2CH3 2-Butanone buta2one  
879 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
880 CHOCH2CH2CH3 Butanal butanal  
881 C3H8O2 1,3-Propanediol c504632  
882 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
883 C3H8O2 Methane, dimethoxy- c109875  
884 C3H8O2 Propylene glycol c57556  
885 C3H8S2 1,3-Propanedithiol c109808  
886 C4H10O 1-Butanol butanol1  
887 C4H10O 1-Propanol, 2-methyl- c78831  
888 C4H10O 2-Butanol, (.+/-.)- butanol2  
889 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
890 C4H10O Ethoxy ethane etoet  
891 C4H10O Propane, 2-methoxy- c598538  
892 C4H10O+ 1-Butanol cation butanol1+  
893 C2H5SC2H5 Diethyl sulfide etset  
894 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
895 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
896 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
897 FNO3 Fluorine nitrate fno3  
898 ClONO2 Chlorine nitrate clono2  
899 TiCl4 Titanium tetrachloride ticl4  
900 ClO4- perchlorate anion clo4-  
901 BF4- tetrafluoroboron anion bf4-  
902 ClFO3 Perchloryl fluoride clfo3  
903 SO2F2 Sulfuryl fluoride so2f2  
904 SO2Cl2 Sulfuryl chloride so2cl2  
905 F3NO Nitrogen trifluoride oxide f3no  
906 F3PO Phosphoryl fluoride pf3o  
907 Cl3PO Phosphoryl chloride pcl3o  
908 CF4 Carbon tetrafluoride cf4  
909 SiF4 Silicon tetrafluoride sif4  
910 CFCl3 Trichloromonofluoromethane cfcl3  
911 CCl4 Carbon tetrachloride ccl4  
912 CCl4+ Carbon tetrachloride cation ccl4+  
913 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
914 SiCl4 Silane, tetrachloro- sicl4  
915 CF3I trifluoroiodomethane cf3i  
916 CBrCl3 Methane, bromotrichloro- cbrcl3  
917 CBr2F2 Methane, dibromodifluoro- cbr2f2  
918 GeCl4 Germanium Tetrachloride gecl4  
919 CCl3I trichloroiodomethane ccl3i  
920 CFClBrI fluorochlorobromoiodomethane cfclbri  
921 CF2I2 difluorodiiodomethane cf2i2  
922 CCl2I2 dichlorodiiodomethane ccl2i2  
923 CBr3I tribromoiododmethane cbr3i  
924 GeBr4 Germanium tetrabromide gebr4  
925 CI4 tetraiodomethane ci4  
926 SiI4 silicon tetraiodide sii4  
927 C2HF3 Trifluoroethylene c2hf3  
928 C2HF3+ Trifluoroethylene cation c2hf3+  
929 CHClCCl2 Trichloroethylene chclccl2  
930 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
931 HClO4 perchloric acid hclo4  
932 HSO3F Fluorosulfonic acid hso3f  
933 CF3OH trifluoromethanol cf3oh  
934 CHClCCHCl 1,3-dichloroallene chclcchcl  
935 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
936 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
937 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
938 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
939 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
940 SiCl3CH3 methyltrichlorosilane sicl3ch3  
941 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
942 NH3BCl3 Amminetrichloroboron nh3bcl3  
943 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
944 C3H5ClO Oxirane, (chloromethyl)- c106898  
945 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
946 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
947 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
948 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
949 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
950 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
951 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
952 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
953 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
954 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
955 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
956 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
957 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
958 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
959 C4H9F 1-fluorobutane butaf1  
960 CH3CHFCH2CH3 2-fluorobutane butaf2  
961 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
962 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
963 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
964 XeF4 Xenon tetrafluoride xef4  
965 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
966 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
967 C6H4 Benzyne benzyne  
968 C6H5 phenyl phenyl  
969 C6H5- phenyl anion phenyl-  
970 C6H6 2,4-Hexadiyne hexadiyne  
971 C6H6 3,4-Dimethylenecyclobutene cb34m  
972 C6H6 Benzene benzene  
973 C6H6 Trimethylenecycopropane tmcp  
974 C6H6+ Benzene cation c6h6+  
975 C6H8 (E)-hexa-1,3,5-triene c821078  
976 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
977 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
978 C6H8 1,3-Cyclohexadiene cyhexadiene13  
979 C6H8 1,4-Cyclohexadiene cyhexadiene14  
980 C6H8 3-Methylenecyclopentene c930267  
981 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
982 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
983 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
984 C6H10 1,3-Hexadiene, (E)- hexdi13e  
985 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
986 C6H10 1,4-Hexadiene, (E)- hexdi14t  
987 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
988 C6H10 1-Butyne, 3,3-dimethyl- c917920  
989 C6H10 1-Hexyne hexyne1  
990 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
991 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
992 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
993 C6H10 2-Hexyne c764352  
994 C6H10 cyclohexene cyclohexene  
995 C6H10 Cyclopentene, 1-methyl- c693890  
996 C6H10 Cyclopentene, 3-methyl- c1120623  
997 C6H10 Cyclopentene, 4-methyl- c1759815  
998 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
999 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
1000 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
1001 C6H12 (E)-2-Hexene e2hexene  
1002 C6H12 (E)-3-methylpent-2-ene c616126  
1003 C6H12 (E)-hex-3-ene e3hexene  
1004 C6H12 (Z)-3-methylpent-2-ene c922623  
1005 C6H12 (Z)-hex-2-ene z2hexene  
1006 C6H12 (Z)-hex-3-ene z3hexene  
1007 C6H12 2,3-dimethylbut-1-ene c563780  
1008 C6H12 2,3-dimethyl-but-2-ene tmeet  
1009 C6H12 3-methylenepentane c760214  
1010 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
1011 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
1012 C6H12 Cyclohexane cyclohexane  
1013 C6H12 Cyclopentane, methyl- c96377  
1014 C6H12 Ethylcyclobutane c4806615  
1015 C6H14 Butane, 2,2-dimethyl- buta22  
1016 C6H14 Butane, 2,3-dimethyl- buta23  
1017 C6H14 Hexane hexane  
1018 C6H14 Pentane, 2-methyl- penta2  
1019 C6H14 Pentane, 3-methyl- penta3  
1020 C4N2 2-Butynedinitrile c4n2  
1021 C2H2N4 sym-tetrazine ttz  
1022 C3H3N3 1,3,5-Triazine triazine135  
1023 CH3N5 5-Aminotetrazole c4418615  
1024 C4H4N2 1,3-Diazine diazine13  
1025 C4H4N2 Pyrazine pyrazine  
1026 C4H4N2 Pyridazine pyridazine  
1027 C4H4N2 Succinonitrile c110612  
1028 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
1029 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
1030 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
1031 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
1032 C5H5N E-2,4-pentadienenitrile bdcn  
1033 C5H5N Pyridine pyridine  
1034 B3N3H6 borazine borazine  
1035 C6H6 Fulvene fulvene  
1036 C4H6N2 1H-Imidazole, 2-methyl- c693981  
1037 C5H7N (E)-2-Pentenenitrile c26294984  
1038 C5H7N (E)-3-Pentenenitrile c16529661  
1039 C5H7N (Z)-2-Pentenenitrile c25899507  
1040 C5H7N 1H-Pyrrole, 1-methyl- c96548  
1041 C5H7N Cyclobutanecarbonitrile c4426113  
1042 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
1043 C5H9N Butanenitrile, 2-methyl- c18936179  
1044 C5H9N Pentanenitrile c110598  
1045 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
1046 C6H10 Bicyclo[3.1.0]hexane c285585  
1047 C5H11N Cyclopentanamine cypentam  
1048 C5H11N Piperidine piper  
1049 C4H12N2 1,2-Butanediamine c4426486  
1050 C4H12N2 2-Methyl-1,2-propanediamine c811938  
1051 Li2CO3 Lithium Carbonate li2co3  
1052 Na2CO3 Sodium Carbonate na2co3  
1053 C2O4-- oxalate anion c2o4  
1054 N2O4 Dinitrogen tetroxide n2o4  
1055 C2H3NO3 Oxamic acid oxamic  
1056 C4H4O2 2(5H)-Furanone furanone  
1057 C4H4O2 2-Oxetanone, 4-methylene- c674828  
1058 C2H4N2O2 Oxalamide oxalamide  
1059 C2H4CO3 Ethylene carbonate etco3  
1060 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
1061 C3H4S3 1,3-Dithiolane-2-thione c822388  
1062 C2H4O4 Formic acid dimer fadimer  
1063 C4H5NO 3-Methylisoxazole isox3m  
1064 C4H5NO Isoxazole, 5-methyl- c5765446  
1065 C4H5NS 4-Methylthiazole c693958  
1066 C5H6O 2-methylfuran furan2m  
1067 C5H6O 3-Methylfuran furan3m  
1068 C5H6S Thiophene, 2-methyl- c554143  
1069 C5H6S Thiophene, 3-methyl- c616444  
1070 C4H6O2 γ–Butyrolactone c96480  
1071 C4H6O2 2,3-Butanedione c431038  
1072 C4H6O2 2-Propenoic acid, methyl ester c96333  
1073 C4H6O2 Crotonic Acid crot  
1074 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
1075 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
1076 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
1077 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
1078 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
1079 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
1080 C4H6OS Vinyl sulfoxide c1115157  
1081 CH6N4S Carbonothioic dihydrazide thiacarb  
1082 C2H6N2O2 (E)-Azodioxymethane c37765154  
1083 C2H6N2O2 Dimethylnitroamine c4164287  
1084 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
1085 C2H6O3S Sulfurous acid, dimethyl ester c616422  
1086 C4H7NO 2-Pyrrolidinone c616455  
1087 C4H7NO Ethoxyacetonitrile etoaccn  
1088 C4H7NO Methacrylamide c79390  
1089 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
1090 HCONH2CN2H4 formamide aminomethanimine dimer d13  
1091 C3H7ONO Propyl nitrite prono  
1092 CH3CH(CH3)ONO Isopropyl nitrite c541424  
1093 CH3CH(NH2)COOH Alanine alanine  
1094 CH3NHCH2COOH Sarcosine sarcosine  
1095 NH2CH2CH2COOH β–alanine betaalanine  
1096 NH2COOC2H5 Urethane urethane  
1097 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
1098 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
1099 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
1100 NH2CONHC2H5 Urea, ethyl- c625525  
1101 C4H8O2 1,3-Dioxane dioxan13  
1102 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
1103 C4H8O2 1,4-Dioxane dioxan14  
1104 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
1105 C4H8OS s-Ethyl thioacetate c625605  
1106 C3H8O3 1,2,3-Propanetriol glycerin  
1107 C3H8O2S (Methylsulfonyl)ethane c594434  
1108 C4H9NO Butanamide c541355  
1109 C4H9NO Propanamide, 2-methyl- c563837  
1110 C5H10O 2-Butanone, 3-methyl- c563804  
1111 C5H10O 2H-Pyran, tetrahydro- c142687  
1112 C5H10O 2-Pentanone mpk  
1113 C5H10O Cyclopentanol c96413  
1114 C5H10O Oxetane, 3,3-dimethyl- c6921353  
1115 C5H10O Pentanal pal  
1116 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
1117 C5H10S 3-Ethylthio-1-propene c5296628  
1118 C5H10S Cyclopentanethiol c1679078  
1119 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
1120 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
1121 C4H10O2 1,1-Dimethoxyethane c534156  
1122 C4H10O2 1,3-Butanediol budiol13  
1123 C4H10O2 1,4-Butanediol budiol14  
1124 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
1125 C4H10OS Diethyl sulfoxide c70291  
1126 C4H10S2 1,4-Butanedithiol budisl14  
1127 C4H11NO Diethylhydroxylamine c3710847  
1128 C5H12O 1-Butanol, 2-methyl- c137326  
1129 C5H12O 1-Butanol, 3-methyl- c123513  
1130 C5H12O 1-Pentanol pentanol1  
1131 C5H12O 2-Butanol, 3-methyl- c598754  
1132 C5H12O 2-Pentanol peol2  
1133 C5H12O 3-Pentanol pentan3ol  
1134 C5H12O Butane, 1-methoxy- meobu  
1135 C5H12O Propane, 1-ethoxy- proet  
1136 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1137 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1138 C5H12S 1-Butanethiol, 3-methyl- c541311  
1139 C5H12S 1-Pentanethiol c110667  
1140 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1141 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1142 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1143 C5H12S Butane, 1-(methylthio)- c628295  
1144 C5H12S Ethyl propyl sulfide c4110503  
1145 C5H12S Propane, 2-(ethylthio)- c5145993  
1146 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1147 CF3CN Acetonitrile, trifluoro- cf3cn  
1148 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1149 B2F4 Diboron tetrafluoride b2f4  
1150 C2F4 Tetrafluoroethylene c2f4  
1151 C2F4+ Tetrafluoroethylene cation c2f4+  
1152 C2FCl3 fluorotrichloroethene c2fcl3  
1153 C2Cl4 Tetrachloroethylene c2cl4  
1154 PF5 Phosphorus pentafluoride pf5  
1155 AsF5 Arsenic pentafluoride asf5  
1156 PCl5 Phosphorus pentachloride pcl5  
1157 SF5 Sulfur pentafluoride sf5  
1158 SbCl5 Antimony pentachloride sbcl5  
1159 BrF5 bromine pentafluoride brf5  
1160 ClF5 chlorinepentafluoride clf5  
1161 IF5 pentafluoroiodine if5  
1162 CF3CHO trifluoroacetaldehyde cf3cho  
1163 CCl3CHO trichloroacetaldehyde ccl3cho  
1164 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1165 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1166 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1167 CF3COOH trifluoroacetic acid cf3cooh  
1168 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1169 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1170 C4H8Cl2 1,4-Dichlorobutane c110565  
1171 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1172 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1173 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1174 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1175 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1176 C5H11Cl Pentane, 1-chloro- pencl1  
1177 C6H5CH2 benzyl radical benzyl  
1178 C6H5CH3 toluene toluene  
1179 C7H8 cycloheptatriene cht  
1180 C7H8 Norbornadiene norbor  
1181 C7H8 Quadricyclane qucy  
1182 C7H12 Norbornane nor  
1183 C7H14 cycloheptane c7h14  
1184 C7H16 2-methylhexane 2mhex  
1185 C7H16 3-methylhexane hex3m  
1186 C7H16 heptane heptane  
1187 C6H7N 2-Methylpyridine mp  
1188 C6H5NH2 aniline aniline  
1189 C6H13N 2-Methylpiperidine pip2m  
1190 C6H13N cyclohexanamine cham  
1191 C6H15N triethylamine tea  
1192 N2O5 Dinitrogen pentoxide n2o5  
1193 C4H2O3 Maleic Anhydride malan  
1194 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1195 C5H4O2 furfural furfural  
1196 C6H5O phenoxy radical phenoxy  
1197 C5H5NO 2(1H)-Pyridinone c72762006  
1198 C5H5NO 2(3H)-Pyridinone c9000048  
1199 C5H5NO 2(5H)-Pyridinone c9000037  
1200 C5H5NO 2-Pyridinol c109104  
1201 C5H5NO 3(2H)-Pyridinone c9000004  
1202 C5H5NO 3(4H)-Pyridinone c9000026  
1203 C5H5NO 3(6H)-Pyridinone c9000015  
1204 C5H5NO 3-Pyridinol c109002  
1205 C5H5NO 4(1H)-Pryidinone c9000060  
1206 C5H5NO 4(3H)-Pryidinone c9000059  
1207 C5H5NO 4-Pyridinol c626642  
1208 C6H5OH phenol phenol  
1209 C6H6O 2,4-Cyclohexadienone c24599573  
1210 C6H5SH Benzenethiol phsh  
1211 HO2CCHNH2CH2OH Serine serine  
1212 C4H8O2S Sulfolane sulfolane  
1213 CH(C2H3)3 trivinyl methane tvm  
1214 C6H10O cyclohexanone chexo  
1215 C6H12O hexanal c6h12o  
1216 C3H7OC3H7 di-n-propyl ether propr  
1217 CF3COCl trifluoroacetyl chloride cf3cocl  
1218 SF5Cl sulfur chloropentafluoride sf5cl  
1219 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1220 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1221 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1222 CCl3CHCl2 pentachloroethane ccl3chcl2  
1223 C6H5F Fluorobenzene bzf  
1224 C6H5Cl chlorobenzene bzcl  
1225 C6H5Br bromobenzene bzbr  
1226 C8H6 Calicene calicene  
1227 C6H5CCH phenylacetylene phac  
1228 C8H6 benzocyclobutadiene bcbd  
1229 C8H6 Pentalene pentalene  
1230 C6H5CHCH2 Styrene styrene  
1231 C8H8 cubane cubane  
1232 C8H8 cyclooctatetraene cot  
1233 C6H5CH2CH3 Ethylbenzene etbz  
1234 CH3C6H4CH3 meta-xylene mxylene  
1235 CH3C6H4CH3 paraxylene pxylene  
1236 C8H14 Bicyclo[2.2.2]octane bico222  
1237 C8H16 cyclooctane cyclooct  
1238 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1239 C8H18 Octane c8h18  
1240 C6H5CN phenyl cyanide phcn  
1241 C6H12N2 Triethylenediamine ted  
1242 C4O4-- squarate dianion c4o4--  
1243 S8 Octasulfur s8  
1244 C6H4O2 parabenzoquinone pbq  
1245 C4H4N2O2 Uracil uracil  
1246 C6H5CHO benzaldehyde benzal  
1247 C6H5OCH3 Anisole anisole  
1248 C5H9NO2 Proline proline  
1249 C6H12O2 Methyl pivalate c598981  
1250 C6H12O2 Hexanoic acid hexa  
1251 C4F4 tetrafluorcyclobutadiene c4f4  
1252 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
1253 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1254 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1255 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1256 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1257 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1258 C2F6 hexafluoroethane c2f6  
1259 IF7 Iodine heptafluoride if7  
1260 C6H4F2 metadifluorobenzene mdfb  
1261 C6H4F2 orthodifluorobenzene odfb  
1262 C6H4F2 1,4-difluorobenzene pdfb  
1263 C6H4Cl2 1,2-dichlorobenzene dcb12  
1264 C6H4Cl2 1,3-dichlorobenzene dcb13  
1265 C9H8 Indene indene  
1266 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1267 C9H12 n-propyl benzene prbz  
1268 C(CN)4 tetracyanomethane c5n4  
1269 C5H4N4 purine purine  
1270 C8H7N Indole indole  
1271 C3H3N3O3 cyanuric acid cyanuric  
1272 C6H5NO2 Nitrobenzene c6h5no2  
1273 C6H5COOH benzoic acid benzo  
1274 CH3COC6H5 acetophenone acph  
1275 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1276 C6H3F3 Benzene trifluoride 123 bzf3a  
1277 C10H8 Azulene azu  
1278 C10H16 adamantane adamantane  
1279 C6N4 Tetracyanoethylene tcne  
1280 C6N4- tetracyanoethylene anion tcne-  
1281 C10H22 Decane decane  
1282 C4F6 perfluorobutadiene c4f6  
1283 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1284 C3F8 perfluoropropane c3f8  
1285 Fe(CO)5 Iron pentacarbonyl ipc  
1286 Fe(C5H5)2 ferrocene fecp2  
1287 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1288 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1289 C12H8 Acenaphthylene acenaph  
1290 C12H10 biphenyl biphenyl  
1291 C12H10 Heptalene heptalene  
1292 C6H12O6 Inositol inositol  
1293 C6F6 hexafluorobenzene c6f6  
1294 C13H10 Fluorene fluorene  
1295 C14H10 Anthracene anth  
1296 C14H10 Phenanthrene phenanthrene  
1297 C14H14 Bibenzyl bibenzyl  
1298 C12H10N2 azobenzene azobenzene  
1299 C6H5COC6H5 benzophenone benzophenone  
1300 C16H10 Pyrene pyrene  
1301 C18H12 Tetracene tetracene  
1302 C19H16 Triphenylmethane tpm  
1303 C24H12 Coronene coronene  
1304 C60 Buckminsterfullerene c60