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Release 22May 2022
NIST Standard Reference Database 101
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III.F.1. (I.A.4.)

List of which calculations are completed at MP3 /TZVP

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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 2SKh
12 Li- Lithium atom anion 1SKh
13 Na Sodium atom 2SKh
14 LiH Lithium Hydride 1ΣC∞v
15 LiH+ lithium hydride cation 2ΣC∞v
16 KH Potassium hydride 1ΣC∞v
17 Be Beryllium atom 1SKh
18 Be+ Beryllium atom cation 2SKh
19 Mg Magnesium atom 1SKh
20 Mg+ Magnesium atom cation 2SKh
21 BeH beryllium monohydride 2ΣC∞v
22 MgH magnesium monohydride 2ΣC∞v
23 TiH Titanium monohydride 4ΦC∞v
24 ZnH+ Zinc, protonated   
25 BeH2+ Beryllium dihydride cation   
26 MgH2 magnesium dihydride 1ΣgD∞h
27 B Boron atom 2PKh
28 B Boron atom 4PKh
29 B+ Boron atom cation 1SKh
30 Al Aluminum atom 2PKh
31 Al- Aluminum atom anion 3PKh
32 Al+ Aluminum atom cation 1SKh
33 Sc Scandium atom 2DKh
34 Sc+ Scandium cation 3DKh
35 BH Boron monohydride 1ΣC∞v
36 BH Boron monohydride 3ΠC∞v
37 ScH Scandium monohydride 1ΣC∞v
38 ScH+ Scandium monohydride cation 2ΣC∞v
39 GaH+ Gallium monohydride cation 2ΣC∞v
40 BH2- boron dihydride anion 1A1C2v
41 BH3+ boron trihydride cation 2B2C2v
42 BH3+ boron trihydride cation  C2v
43 AlH3 aluminum trihydride 1A1'D3h
44 AlH3- aluminum trihydride anion  C3v
45 ScH3 Scandium trihydride 1A1'D3h
46 ScH3 Scandium trihydride 1A1C3v
47 BH4 borohydride 2B2C2v
48 BH4- borohydride anion 1A1Td
49 C Carbon atom 3P0Kh
50 C Carbon atom 3P1Kh
51 C- Carbon atom anion 2DKh
52 C+ Carbon atom cation 2PKh
53 Si Silicon atom 3PKh
54 Si Silicon atom 1SKh
55 Si- Silicon atom anion 4SKh
56 Si+ Silicon atom cation 2PKh
57 SiH Silylidyne 2ΠC∞v
58 SiH+ silicon monohydride cation 1ΣC∞v
59 GeH germylidene 2ΠC∞v
60 GeH+ Germaniun monohyrdide cation 1ΣC∞v
61 CH2 Methylene 3B1C2v
62 CH2 Methylene 3ΣGD∞h
63 CH2 Methylene 1A1C2v
64 CH2- methylene anion 2B1C2v
65 CH2+ methylene cation 2A1C2v
66 CH2+ methylene cation 2ΠD∞h
67 SiH2 silicon dihydride 1A1C2v
68 SiH2 silicon dihydride 3B1C2v
69 GeH2 germylene 1A1C2v
70 CH3 Methyl radical 2A1D3h
71 CH3- methyl anion 1A1C3v
72 CH3+ methyl cation 1A1'D3h
73 SiH3 Silyl radical 2A1C3v
74 SiH3+ Silyl cation 1A1'D3h
75 CH4 Methane 1A1Td
76 CH4- Methane anion 2A1Td
77 CH4- Methane anion 2A1C3v
78 SiH2D2 silane-d2   
79 SiH4 Silane 1A1Td
80 GeH4 Germane 1A1Td
81 SiH5+ Silane, protonated   
82 N Nitrogen atom 4SKh
83 N Nitrogen atom 2DKh
84 N+ Nitrogen atom cation 3PKh
85 P Phosphorus atom 4SKh
86 V Vanadium atom 4FKh
87 V+ Vanadium atom cation 5DKh
88 As Arsenic atomic 4SKh
89 As- Arsenic anion 3PKh
90 As+ Arsenic cation 3PKh
91 PH phosphorus monohydride 3Σ-C∞v
92 NH2 Amino radical 2B1C2v
93 NH2+ Amino cation 3B1C2v
94 NH2+ Amino cation 1A1C2v
95 NH3 Ammonia 1A1C3v
96 NH3- Ammonia anion 2A1C3v
97 NH3+ ammonia cation 2A2"D3h
98 PH3 Phosphine 1A1C3v
99 PH3+ Phosphine cation 2A1C3v
100 AsH3 Arsine 1A1C3v
101 NH4 Ammonium radical   
102 NH4+ ammonium cation 1A1Td
103 PH4 Phosphoranyl radical   
104 PH4+ phosphonium cation   
105 O Oxygen atom 3SKh
106 O+ Oxygen atom cation 4SKh
107 S Sulfur atom 3PKh
108 S Sulfur atom   
109 S- Sulfur atom anion 2PKh
110 S+ Sulfur atom cation 4SKh
111 Se Selenium atom 3PKh
112 Se- Selenium atom anion 2PKh
113 Se+ Selenium atom cation 4SKh
114 OH Hydroxyl radical 2ΠC∞v
115 OH- hydroxide anion 1ΣC∞v
116 OH+ hydoxyl cation 3ΣC∞v
117 HS Mercapto radical 2ΠC∞v
118 HS- mercapto anion 1ΣC∞v
119 HS+ sulfur monohydride cation 3ΣC∞v
120 CrH Chromium hydride 6ΣC∞v
121 CrH+ Chromium hydride cation 5ΣC∞v
122 HSe Selenium monohydride 2ΠC∞v
123 HSe- selenium monohydride anion 1ΣC∞v
124 HSe+ selenium monohydride cation 3ΣC∞v
125 H2O Water 1A1C2v
126 H2O- water anion 2A1C2v
127 H2O- water anion 2A'Cs
128 H2O+ water cation 2B1C2v
129 HDO Water-d1 1A1C2v
130 H2S Hydrogen sulfide 1A1C2v
131 H2S+ Hydrogen sulfide cation 2B1C2v
132 H2Se Hydrogen selenide 1A1C2v
133 H2Se+ Hydrogen selenide cation 2B1C2v
134 H3O+ hydronium cation 1A1C3v
135 H3S+ Sulfonium cation 1A1C3v
136 H3Se+ Hydrogen Selenide, protonated 1A1C3v
137 F Fluorine atom 2PKh
138 F- Fluorine atom anion 1SKh
139 F+ Fluorine atom cation 3SKh
140 F+ Fluorine atom cation 1DKh
141 Cl Chlorine atom 2PKh
142 Cl- Chlorine atom anion 1SKh
143 Cl+ Chlorine atom cation 3PKh
144 Cl+ Chlorine atom cation 1DKh
145 Br Bromine atom 2PKh
146 Br- Bromine atom anion 1SKh
147 Br+ Bromine atom cation 3PKh
148 HF Hydrogen fluoride 1ΣC∞v
149 HCl Hydrogen chloride 1ΣC∞v
150 HCl+ hydrogen chloride cation 2ΠC∞v
151 HBr hydrogen bromide 1ΣC∞v
152 HBr- hydrogen bromide anion 2ΣC∞v
153 HBr+ hydrogen bromide cation 2ΠC∞v
154 H2Cl+ dihydrogen monochloride cation 1A1C2v
155 H2Br+ protonated hydrogen bromide 2A1C2v
156 Ne Neon atom 1SKh
157 Ne Neon atom   
158 Ne+ Neon atom cation 2PKh
159 Ar Argon atom 1SKh
160 Kr Krypton atom 1SKh
161 Kr+ Krypton cation 2PKh
162 HeLi+ Helium Lithium cation   
163 NeH neon hydrogen 2ΣC∞v
164 ArH+ Argon hydride cation 1ΣC∞v
165 KrH+ Protonated Krypton 1ΣC∞v
166 H2Ar H2 Ar dimer 1ΣC∞v
167 Na2 Sodium diatomic 1ΣgD∞h
168 Na2- sodium diatomic anion 2ΣuD∞h
169 Na2+ sodium diatomic cation 2ΣgD∞h
170 NaK+ Sodium Potassium diatomic cation 1
171 Be2 Beryllium diatomic 1ΣgD∞h
172 Be2 Beryllium diatomic 3ΠgD∞h
173 BeMg Beryllium Magnesium 1ΣC∞v
174 Mg2 Magnesium diatomic 1ΣgD∞h
175 Ca2 Calcium diatomic 1ΣGD∞h
176 LiB Lithium boride 3ΠC∞v
177 LiAl Lithium Aluminum   
178 NaAl Sodium aluminum 1ΣC∞v
179 BeB Beryllium monoboride 2ΠC∞v
180 B2 Boron diatomic 3ΣgD∞h
181 B2 Boron diatomic 1ΣgD∞h
182 B2 Boron diatomic 5ΣuD∞h
183 B2+ Boron diatomic cation 2ΠD∞h
184 BAl Boron Aluminum 3ΣC∞v
185 BGa Boron Gallium 3ΣC∞v
186 AlGa Aluminum Gallium 3ΣC∞v
187 AlGa Aluminum Gallium 1ΣC∞v
188 Ga2 Gallium diatomic 3Piu 
189 HBBH Diborane(2) 3ΣGD∞h
190 B2H4 Diborane(4) D2d 1A1D2d
191 HBHHBH Diborane(4) C2V 1A1C2v
192 B2H6 Diborane 1AgD2h
193 B2H6+ Diborane cation   
194 Ga2H6 digallane 1AGD2h
195 BeC Beryllium Carbide 3Σ-C∞v
196 BeC Beryllium Carbide   
197 CaC Calcium monocarbide   
198 AlC Aluminum carbide 4ΣC∞v
199 BSi Boron silicide 4ΣC∞v
200 BSi Boron silicide 2ΣC∞v
201 C2 Carbon diatomic 1Σg+D∞h
202 C2 Carbon diatomic 3Σg- 
203 C2+ carbon diatomic cation 4ΣgD∞h
204 SiC silicon monocarbide 3ΣC∞v
205 SiC silicon monocarbide 1ΣC∞v
206 SiGe Silicon Germanium   
207 C2H Ethynyl radical 2ΣC∞v
208 C2H- Ethynyl anion 1ΣC∞v
209 C2H2 Acetylene 1ΣgD∞h
210 C2H2+ acetylene cation 2ΠuD∞h
211 C2H2+ acetylene cation   
212 H2CC- vinylidene anion   
213 HCCH- acetylene anion   
214 HCCH- acetylene anion   
215 CH3Li methyl lithium 1A1C3v
216 CH2BH methyleneborane 1A1C2v
217 C2H3 vinyl 2A'Cs
218 C2H3- vinyl anion 1A'Cs
219 C2H3+ vinyl cation 1A1C2V bridging H
220 C2H3+ vinyl cation 1A1C2V HCCH2
221 C2H4 Ethylene 1AgD2h
222 C2H4- Ethylene anion 2AgC2h
223 C2H4+ Ethylene cation 2B3D2
224 Si2H4 Disilene   
225 CH3BH2 methylborane 1A'Cs
226 C2H5 Ethyl radical 2A'Cs
227 C2H6 Ethane 1A1gD3d
228 Si2H6 disilane 1EuD3d
229 LiP Lithium monophosphide   
230 LiP Lithium monophosphide   
231 BeN+ Beryllium mononitride cation 3ΣC∞v
232 BeN+ Beryllium mononitride cation 1ΣC∞v
233 MgN Magnesium Nitride   
234 MgN Magnesium Nitride   
235 BP Boron monophosphide 3ΠC∞v
236 BP Boron monophosphide 1ΣC∞v
237 AlP Aluminum monophosphide 3ΣC∞v
238 AlP Aluminum monophosphide 3ΠC∞v
239 AlP Aluminum monophosphide 1ΣC∞v
240 GaP Gallium monophosphide 3ΣC∞v
241 GaP Gallium monophosphide 1ΣC∞v
242 GaAs Gallium arsenide 3Π 
243 GaAs Gallium arsenide 1Σ 
244 BN boron nitride 3ΠC∞v
245 BN boron nitride 1ΣC∞v
246 CN Cyano radical 2ΣC∞v
247 CN- cyanide anion 1ΣC∞v
248 SiP Silicon monophosphide 2ΠC∞v
249 N2 Nitrogen diatomic 1ΣgD∞h
250 N2- nitrogen diatomic anion 2ΠgD∞h
251 N2+ diatomic nitrogen cation 2ΣgD∞h
252 P2 Phosphorus diatomic 1ΣgD∞h
253 HCN Hydrogen cyanide 1ΣC∞v
254 HCN+ hydrogen cyanide cation 2ΠC∞v
255 HNC+ hydrogen isocyanide cation   
256 NNH+ Dinitrogen monohydride cation 1ΣC∞v
257 LiNH2 lithium amide   
258 HBNH Boranimine 1ΣC∞v
259 N2H2 (E)-diazene 1AgC2h
260 N2H2 (Z)-Diazene 1A1C2v
261 N2H2+ trans-diazene cation 2AGC2h
262 CH2NH Methanimine 1A'Cs
263 CH2NH+ Methanimine cation   
264 CHNH2 aminomethylene   
265 CHNH2+ Aminocarbene cation   
266 BH2NH2 Boranamine   
267 CH2NH2+ methyleneamine cation 1A1C2v
268 N2H4 Hydrazine 1AC2
269 N2H4+ hydrazine cation 2AGC2h
270 CH3NH2 methyl amine 1A'Cs
271 CH3NH2+ methyl amine cation 2A'Cs
272 SiH3NH2 Silane, amino   
273 N2H5+ protonated hydrazine 1A'Cs
274 BH3PH3 borane phosphine   
275 BH3NH3 borane ammonia 1A1C3v
276 CH3NH3 methyl ammonium radical 2A1C3v
277 CH3PH3+ methyl phosphine, protonated 1A1C3v
278 NH3NH3 Ammonia Dimer 1AgC2h
279 NH3NH3 Ammonia Dimer 1A'Cs
280 N2H7+ ammonia ammonium dimer   
281 LiO lithium oxide 2ΣC∞v
282 LiS Lithium monosulfide 2ΠC∞v
283 LiS+ Lithium sulfide cation 3ΣC∞v
284 NaO sodium monoxide 2ΣC∞v
285 KO Potassium monoxide 2ΣC∞v
286 KO+ Potassium monoxide cation 3ΣC∞v
287 NaS Sodium sulfide 2ΠC∞v
288 CaO Calcium monoxide 1ΣC∞v
289 CaS Calcium sulfide 1ΣC∞v
290 BO boron monoxide 2ΣC∞v
291 ScO Scandium monoxide 2ΣC∞v
292 CO Carbon monoxide 1ΣC∞v
293 CO- carbon monoxide anion 2ΠC∞v
294 CO+ carbon monoxide cation 2ΣC∞v
295 TiO Titanium monoxide 3ΔC∞v
296 GeO Germanium monoxide 1ΣC∞v
297 GeO+ Germanium monoxide cation 2ΣC∞v
298 GeS Germanium monosulfide 1ΣC∞v
299 SiSe Silicon Monoselenide   
300 SiSe+ Silicon Monoselenide cation   
301 NO Nitric oxide 2ΠC∞v
302 NO- nitric oxide anion 3ΣC∞v
303 NO+ nitric oxide cation 1ΣC∞v
304 NS Mononitrogen monosulfide 2ΠC∞v
305 PO Phosphorus monoxide 2ΠC∞v
306 PS phosphorus sulfide 2ΣC∞v
307 VO Vanadium monoxide 4Σ- 
308 NSe Nitrogen monoselenide 2ΠC∞v
309 AsS Arsenic monosulfide 2ΠC∞v
310 PSe Phosphorus monoselenide 2ΠC∞v
311 AsSe Arsenic monoselenide 2ΠC∞v
312 O2 Oxygen diatomic 3ΣgD∞h
313 O2- oxygen diatomic anion 2ΠD∞h
314 O2+ diatomic oxygen cation 2ΠgD∞h
315 SO Sulfur monoxide 3ΣC∞v
316 SO+ sulfur monoxide cation 2ΠC∞v
317 S2 Sulfur diatomic 3ΣgD∞h
318 SeO Selenium monoxide 3ΣC∞v
319 LiOH lithium hydroxide 1ΣC∞v
320 KOH Potassium hydroxide 1ΣC∞v
321 BeOH beryllium monohydroxide 2A'Cs
322 BeOH beryllium monohydroxide 2ΣC∞v
323 HBO Boron hydride oxide 1ΣC∞v
324 COH Hydroxymethylidyne   
325 COH+ Carbon Monoxide, protonated 1ΣC∞v
326 HCO- formyl anion 1A'Cs
327 HNO+ Nitrosyl hydride cation 2A'Cs
328 NOH Hydroxyimidogen 3A"Cs
329 NOH+ O-protonated nitric oxide 2A'Cs
330 HO2 Hydroperoxy radical 2A"Cs
331 HO2+ Hydroperoxy cation 3A"Cs
332 HSO+ Sulfur Monoxide, S-protonated   
333 SOH Sulfur Hydroxide   
334 SOH+ Sulfur Monoxide, protonated   
335 H2CO Formaldehyde 1A1C2v
336 H2CO- formaldehyde anion 2A'Cs
337 H2CO- formaldehyde anion   
338 H2CO+ formaldehyde cation 2B2C2v
339 H2CS Thioformaldehyde 1A1C2v
340 H2CS- thioformaldehyde anion   
341 H2CS- thioformaldehyde anion   
342 H2CS+ thioformaldehyde cation 2B2C2v
343 H2NO nitroxide 2B1C2v
344 H2NO nitroxide 2A'Cs
345 H2O2 Hydrogen peroxide 1AC2
346 H2O2 Hydrogen peroxide 1AgC2h
347 H2OO water oxide   
348 HOSH hydrogen thioperoxide   
349 H2S2 Disulfane 1AC2
350 H2S2+ hydrogen disulfide cation 2BgC2h
351 CH2OH Hydroxymethyl radical 2AC1
352 CH2OH+ hydroxymethyl cation 1A'Cs
353 CH3O- methoxy anion 1A1C3v
354 CH3O+ Methoxy cation 3A1C3v
355 H2CSH+ Thioformaldehyde, protonated 1A'Cs
356 NH2OH hydroxylamine 1A'Cs
357 NH2OH+ Hydroxylamine cation   
358 H2POH Phosphinous acid 1A1'CS trans
359 H2POH Phosphinous acid 1A1'CS cis
360 H3PO Phosphine oxide 1A1C3v
361 NH2SH Thiohydroxylamine   
362 NH2SH Thiohydroxylamine   
363 NH3S sulfidoazane   
364 CH3OH Methyl alcohol 1A'Cs
365 CH3OH- Methyl alcohol anion 2A'Cs
366 CH3OH- Methyl alcohol anion 2A'CS eclipsed
367 CH3OH+ Methyl alcohol cation 2A"Cs
368 CH3SH Methanethiol 1A'Cs
369 CH3SH+ Methanethiol cation 2A"Cs
370 SiH3OH silanol   
371 NH2OH2+ protonated hydroxylamine   
372 NH3OH+ N-protonated hydroxylamine   
373 H2OH2O water dimer 1A'Cs
374 CH3SH2+ protonated methylsulfide 1A'Cs
375 H5O2+ Dihydroxonium ion 1AC2
376 LiF lithium fluoride 1ΣC∞v
377 LiCl lithium chloride 1ΣC∞v
378 NaF sodium fluoride 1ΣC∞v
379 NaF+ sodium fluoride cation 2ΣC∞v
380 NaCl Sodium Chloride 1ΣC∞v
381 LiBr Lithium Bromide 1ΣC∞v
382 LiF+ lithium fluoride cation 2ΠC∞v
383 MgF+ magnesium fluoride cation 1ΣC∞v
384 TiCl Titanium Monochloride 4ΣC∞v
385 ZnF Zinc monofluoride 2ΣC∞v
386 CaBr Calcium monobromide   
387 BF Boron monofluoride 1ΣC∞v
388 AlCl Aluminum monochloride 1ΣC∞v
389 ScF Scandium monofluoride 1ΣC∞v
390 GaF+ Gallium monofluoride cation 2ΣC∞v
391 AlBr Aluminum monobromide   
392 GaCl+ Gallium monochloride cation 2ΣC∞v
393 CF Fluoromethylidyne 2ΠC∞v
394 SiF silicon monofluoride 2ΠC∞v
395 SiF+ silicon monofluoride cation 1ΣC∞v
396 CBr Carbon monobromide 2ΠC∞v
397 GeF+ Germanium monofluoride cation 1ΣC∞v
398 GeCl+ Germanium monochloride cation   
399 SiBr Silicon monobromide 2ΠC∞v
400 SiBr+ Silicon monobromide cation   
401 NCl nitrogen monochloride 3ΣC∞v
402 AsF Arsenic monofluoride 3ΣC∞v
403 AsCl Arsenic monochloride 3ΣC∞v
404 PBr Phosphorus monobromide   
405 FO Oxygen monofluoride 2ΠC∞v
406 SF Monosulfur monofluoride 2ΠC∞v
407 SCl sulfur monochloride 2ΠC∞v
408 BrO Bromine monoxide 2ΠC∞v
409 SeF Selenium monofluoride 2ΠC∞v
410 SeCl Selenium monochloride 2ΠC∞v
411 BrCl Bromine monochloride 1ΣC∞v
412 F2 Fluorine diatomic 1ΣgD∞h
413 F2- flourine diatomic anion 2ΣuD∞h
414 F2+ flourine diatomic cation 2ΠgD∞h
415 ClF Chlorine monofluoride 1Σ+C∞v
416 ClF+ clorine monofluoride cation 2ΠC∞v
417 Cl2 Chlorine diatomic 1ΣgD∞h
418 Cl2- chlorine diatomic anion 2ΣuD∞h
419 Cl2+ chlorine diatomic cation 2ΠgD∞h
420 BrF Bromine monofluoride 1ΣC∞v
421 Br2 Bromine diatomic 1ΣgD∞h
422 Br2- bromine diatomic anion 2ΣuD∞h
423 Br2+ bromine diatomic cation 2ΠgD∞h
424 HCF Fluoromethylene 1A'Cs
425 HCF Fluoromethylene 3A"Cs
426 HOCl hypochlorous acid 1A'Cs
427 HOCl+ hypochlorous acid cation   
428 F2H+ Fluorine, protonated 1A'Cs
429 ClFH+ Chlorine fluoride, F-protonated   
430 FClH+ Chlorine fluoride, Cl-protonated   
431 Cl2H+ Chlorine, protonated 1A'Cs
432 CH2Br bromomethyl radical   
433 CH2F fluoromethyl radical 2ACs
434 CH2F+ fluoromethyl cation   
435 CH2Cl+ chloromethyl cation   
436 CH2Cl chloromethyl radical 2A'Cs
437 CH2Cl chloromethyl radical 2B1C2v
438 NH2Cl chloramine 1A'Cs
439 CH3F+ methyl fluoride cation   
440 CH3F Methyl fluoride 1A1C3v
441 CH3Cl Methyl chloride 1A1C3v
442 CH3Cl+ Methyl chloride cation   
443 SiH3Cl chlorosilane 1A1C1
444 CH3Br methyl bromide 1A1C3v
445 SiH3Br bromosilane 1A1C3v
446 NH3Cl+ protonated monochloroammonia   
447 CH3ClH+ methyl chloride, protonated   
448 NH4Cl Ammonium chloride   
449 LiNe+ Lithium Neon cation   
450 Ne2+ Neon diatomic cation 2ΣuD∞h
451 Ar2 Argon diatomic 1SgD∞h
452 Ar2+ Argon diatomic cation 2ΣuD∞h
453 Li3 Lithium trimer 2B2C2v
454 Li3+ Lithium trimer cation 1A1'D3h
455 C3 carbon trimer 1ΣgD∞h
456 C3 carbon trimer 1A1C2v
457 C3H3 cyclopropenyl radical 2A'Cs
458 C3H4 cyclopropene 1A1C2v
459 CH3CCH propyne 1A'C3v
460 C3H5 Allyl radical 2A2C2v
461 C3H5 Allyl radical 2A"Cs
462 C3H6 Cyclopropane 1A1'D3h
463 CH2CHCH3 Propene 1A'Cs
464 C3H7 n-Propyl radical 2A"C1
465 C3H7+ cyclopropane, protonated   
466 CH3CHCH3 Isopropyl radical 2AC2
467 CH3CHCH3+ Isopropyl cation 1AC2
468 C3H8 Propane 1A1C2v
469 Si3H8 trisilane   
470 LiCN lithium cyanide 1ΣC*V LiCN
471 LiCN lithium cyanide 1A'Cs
472 LiCN lithium cyanide 1ΣC*V LiNC
473 NaCN Sodium Cyanide 1ΣC∞v
474 NaCN Sodium Cyanide 1ACs
475 NaCN Sodium Cyanide 1ΣC∞v
476 KCN Potassium cyanide 1ΣC∞v
477 KCN Potassium cyanide 1ΣC∞v
478 KCN Potassium cyanide 1A'Cs
479 ZnCN Zinc monocyanide 2ΣC∞v
480 ZnNC Zinc isocyanide 2ΣC∞v
481 CN2 3H-Diazirin-3-ylidene 1A1C2v
482 NCN Cyanoimidogen 3ΣgD∞h
483 NCN Cyanoimidogen 1ΣgD∞h
484 N3 azide radical 2ΠgD∞h
485 N3+ azide cation 3ΣgD∞h
486 N3+ azide cation 3ΣC∞v
487 HCCN cyanomethylene 3A"Cs
488 HCCN cyanomethylene 3ΣC∞v
489 HCCN cyanomethylene   
490 HN3+ Hydrazoic acid cation   
491 HNCNH diiminomethane 1AC2
492 NH2CN cyanamide 1A1C2v
493 HNNNH+ 1,2-Triazadienium   
494 NH2NN+ hydrazoic acid, protonated   
495 CH3CN Acetonitrile 1A1C3v
496 CH3CN- acetonitrile anion 2EC3v
497 CH3CN- acetonitrile anion 2A'Cs
498 CHNCH2 2H-Azirine   
499 CHNHCH 1H-Azirine   
500 H2CCNH Ethenimine   
501 H2CNCH methyleneaminomethylene   
502 HCCNH2 Ethynamine   
503 HCNCH2+ 2H-Azirine cation   
504 HNCNH2+ diiminomethane, protonated 1A'Cs
505 NCNH3+ Cyanamide, protonated 1A1C3v
506 NH2CNH+ cyanamide, cn protonated   
507 NH3CN+ cyanamide, amine protonated   
508 CH2CHNH vinylazine 2A"CS cis
509 CH2CHNH vinylazine 2A"CS trans
510 C2H5NH+ Protonated Aziridine 1A1C2v
511 C2H6N+ aziridine, protonated 1A1C2v
512 CH3CH2NH2 Ethylamine   
513 CH3PHCH3 dimethylphosphine 1A'Cs
514 (CH3)2NH2+ dimethylammonium cation 1A1C2v
515 CH3CH2NH3+ ethylamine, protonated 1A'Cs
516 Li2O dilithium oxide 1ΣgD∞h
517 Li2S dilithium sulfide 1ΣGD∞h
518 Li2S dilithium sulfide 1A1C2v
519 Na2O disodium monoxide 1ΣgLinear
520 Na2O disodium monoxide 1A1C2v
521 Na2S Sodium sulfide   
522 Na2S Sodium sulfide   
523 NaO2 Sodium superoxide   
524 CCO Dicarbon monoxide 3ΣC∞v
525 CCO Dicarbon monoxide 1ΠC∞v
526 NCO isocyanato radical 2ΠC∞v
527 N2O Nitrous oxide 1ΣC∞v
528 N2O- Nitrous oxide anion 2A'Cs
529 CO2 Carbon dioxide 1ΣgD∞h
530 OCS Carbonyl sulfide 1ΣC∞v
531 CS2 Carbon disulfide 1ΣgD∞h
532 TiO2 Titanium dioxide 1A1C2v
533 SiS2 Silicon disulfide 1ΣGD∞h
534 OCSe Carbonyl selenide 1ΣC∞v
535 SCSe Carbon sulfide selenide   
536 CSe2 Carbon diselenide 1A1D∞h
537 NO2 Nitrogen dioxide 2A1C2v
538 NO2+ Nitrogen dioxide cation 1ΣGD∞h
539 NSO sulfinyl amidogen   
540 SNO Nitrogen oxide sulfide   
541 O3 Ozone 1A1Cs
542 SO2 Sulfur dioxide 1A1C2v
543 S3 Sulfur trimer 1A1C2v
544 S3 Sulfur trimer   
545 S3+ Sulfur trimer cation 2B2C2v
546 SeO2 Selenium dioxide 1A1C2v
547 SeO2+ Selenium dioxide cation 2A1C2v
548 HCCO ketenyl radical 2ΠC∞v
549 HCCO ketenyl radical 2A"Cs
550 HCNO fulminic acid 1ΣC∞v
551 HCNO fulminic acid 1A'Cs
552 HNCS Isothiocyanic acid   
553 HSCN thiocyanic acid 1A'Cs
554 HNNO+ Nitrous oxide, N-protonated 1A'Cs
555 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
556 HOCO Hydrocarboxyl radical 1A'cis
557 HOCO Hydrocarboxyl radical 1A'trans
558 O3H+ protonated ozone 1A'Cs
559 O3H+ protonated ozone   
560 SO2H+ protonated sulfur dioxide 1A'Cs
561 C2H2O Oxirene 1A1C2v
562 CH2CO Ketene 1A1C2v
563 CH2CS Thioketene   
564 Be(OH)2 Beryllium hydroxide   
565 Be(OH)2 Beryllium hydroxide   
566 NH2NO Nitrosamide 1AC1
567 H2COO Dioxymethyl radical 2A'Cs
568 H2COO+ dioxymethyl cation 2A'Cs
569 HCOOH Formic acid 1A'Cs
570 HCOOH Formic acid   
571 HSSSH trisulfane 1A'Cs
572 CH2BOH hydroxy(methylene)borane 1A'Cs
573 BH3CO Borane carbonyl 1A1C3v
574 CH3BO Borane, methyloxo- 1A1C3v
575 CH2COH+ ketene, protonated   
576 CH2NOH formaldoxime 1A'Cs
577 CH3NO nitrosomethane 1A'Cs
578 CNOH3 1,2-oxaziridine 1AC1
579 HOCHNH hydroxymethylimine 1A'CS H all up
580 HOCHNH hydroxymethylimine 1A'CS CH up
581 CHSNH2 thioformamide   
582 NHCHSH Methanimidothioic acid   
583 C2H4O Ethylene oxide 1A1C2v
584 C2H4O+ ethylene oxide cation   
585 CH3CHO Acetaldehyde 1A'Cs
586 CH3CHO+ acetaldehyde cation   
587 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
588 C2H4S Thiirane 1A1C2v
589 CH2CHSH Ethenethiol   
590 CH3CHS Thioacetaldehyde 1A'C1
591 NH2CHOH+ Formamide, O-protonated   
592 CH3SSH Hydrogen methyl disulfide   
593 HSCH2SH Methanedithiol   
594 C2H4OH+ ethylene oxide, protonated 1A'Cs
595 CH3CHOH 1-hydroxy-ethyl radical 2AC1
596 CH3CHOH+ acetaldehyde, protonated 1A'Cs
597 NH2CH2OH aminomethanol   
598 CH3CH2SH ethanethiol 1A'Cs
599 CH3CH2SH ethanethiol 1AC1
600 CH3SCH3 Dimethyl sulfide 1A1C2v
601 CH3SCH3+ dimethyl sulfide cation   
602 CH3SeCH3 dimethylselenide 1A1C2v
603 CuF2 Copper difluoride 2ΠgD∞h
604 CNF iso cyanogen fluoride 1ΣC∞v
605 BrCN Cyanogen bromide 1ΣC∞v
606 CaBr2 Calcium dibromide   
607 FCO Carbonyl fluoride 2A'Cs
608 FCO+ Carbonyl fluoride cation 1ΣC∞v
609 ClCO carbonyl monochloride 2A'Cs
610 BF2 Boron difluoride radical 2A1C2v
611 FNS Thionitrosyl fluoride 1A'Cs
612 FSN Thiazyl fluoride 1A'Cs
613 OPCl Phosphorus oxychloride   
614 CF2 Difluoromethylene 1A1D∞h
615 CFCl chlorofluoromethylene 1A'Cs
616 SiF2+ Silicon difluoride cation 2A1C2v
617 CBr2 dibromomethylene 1A1C2v
618 CBr2 dibromomethylene 3B1C2v
619 OClO- Chlorine dioxide anion 1A'Cs
620 ClSO Sulfur chloride oxide 2A"Cs
621 BrOO Bromine dioxide   
622 OBrO Bromine dioxide radical 2B1C2v
623 PF2 Phosphorus difluoride   
624 FClO chlorosyl fluoride 1A'Cs
625 ClOF Chlorine hypofluorite 1A'Cs
626 SF2 sulfur difluoride 1A1C2v
627 SCl2 Sulfur dichloride 1A1C2v
628 SFCl Sulfur chloride fluoride   
629 HCCCl Chloroacetylene 1ΣC∞v
630 HCCBr bromoacetylene 1ΣC∞v
631 HFCO+ formyl fluoride cation 2A'Cs
632 CHCl2 dichloromethyl radical 2B1C2v
633 CHCl2 dichloromethyl radical 2A'Cs
634 CHF2+ difluoromethyl cation   
635 CHFCl Chlorofluoromethyl radical   
636 CHFCl+ Chlorofluoromethyl cation   
637 CHCl2+ dichloromethyl cation   
638 CHBr2 dibromomethyl radical   
639 NHF2 difluoramine   
640 NHCl2 dichloroamine   
641 SiH2F2 difluorosilane   
642 CH2Cl2 Methylene chloride 1A1C2v
643 CH2BrF Methane, bromofluoro- 1A'Cs
644 CH2BrCl Methane, bromochloro- 1A'Cs
645 CH2Br2 dibromomethane 1A1C2v
646 SiH2Cl2 dichlorosilane 1A1C2v
647 CH3MgBr Methyl Magnesium Bromide   
648 CH2FOH fluoromethanol   
649 CH2CH2Cl 2-chloroethyl radical 2A'Cs
650 CHClCH3 1-chloroethyl radical 2AC1
651 B4H10 Tetraborane(10) 1A1C2v
652 C4 Carbon tetramer 3ΣgD∞h
653 C4 Carbon tetramer   
654 C4H2 Diacetylene 1ΣgD∞h
655 C4H2+ diacetlyene cation 2ΠgD∞h
656 C4H4 Tetrahedrane   
657 C4H6 1-Methylcyclopropene 1AC1
658 CHCCH2CH3 1-Butyne 1A'Cs
659 C4H8 methylcyclopropane 1A'Cs
660 CH2CHCH2CH3 1-Butene 1AC1
661 CH3CH2CH2CH3 Butane 1AgAnti
662 CH3CH2CH2CH3 Butane 1AGauche
663 Li3N trilithium nitride 1A'D3h
664 Li3N trilithium nitride 1A1C3v
665 C2N2 Cyanogen 1ΣgD∞h
666 As4 Arsenic tetramer 1A1Td
667 HCCCN+ Cyanoacetylene cation 2ΠC∞v
668 H2CNCN cyanamide, methylene   
669 HNCCNH Ethenediimine   
670 CH3N3 methyl azide 1A'Cs
671 NH2CCNH2 Diaminoacetylene 1AC2
672 NH2CH2CN Aminoacetonitrile 1A'Cs
673 CH3NHN2+ methyl azide, protonated 1AC1
674 C4H6 Bicyclo[1.1.0]butane 1A1C2v
675 H2NCHCHNH2 diaminoethylene   
676 CH7N3 triaminomethane   
677 C4H8 cyclobutane 1A1D2d
678 NH2CH2CH2CH3 1-Propanamine 1A'Cs
679 P(CH3)3 trimethylphosphine 1A1C3v
680 N(SiH3)3 trisilylamine   
681 (CH3)3NH+ protonated trimethyl amine   
682 C3H7NH3+ n-propylamine, protonated 1A'Cs
683 C3O Tricarbon monoxide 1ΣC∞v
684 ONNO NO dimer 1Agtrans C2H
685 ONNO NO dimer 1A1cis C2V
686 S2N2 Disulfur dinitride 1AGD2h
687 CS3-- Carbonotrithioate   
688 NO3- nitrate anion 1A1'D3h
689 SO3 Sulfur trioxide 1A1'D3h
690 S4 Sulfur tetramer   
691 S4 Sulfur tetramer   
692 S4 Sulfur tetramer   
693 NH2NO2 nitramide 1A'Cs
694 C3H2O Propadienal   
695 C3H2O Propadienal   
696 H2SO3 Sulfurous acid 1A'Cs
697 CH3NCO methylisocyante   
698 HOCH2CN cyanomethanol   
699 CH3NO2 Methane, nitro- 1A'Cs
700 NH2COOH Carbamic acid 1A'Cs
701 NH2COOH Carbamic acid 1AC1
702 H3AlO3 Aluminum hydroxide   
703 NH2CONH2 Urea 1AC2
704 NH2CONH2 Urea 1A'Cs
705 NH2CONH2 Urea 1A1C2v
706 NH2COOH2+ Carbamic acid, O-protonated 1AC1
707 NH3COOH+ protonated Carbamic acid 1A'Cs
708 CH3COCH2 Acetonyl radical 2A"Cs
709 CH2C(OH)NH2 1-amino vinyl alchohol   
710 CH3C(OH)=NH Ethaninidic acid   
711 CH3CHNOH Acetaldoxime 1A'CS cis
712 HCONHCH3 N-methylformamide 1A'CS cis
713 HCONHCH3 N-methylformamide 1A'CS trans
714 CH3CSNH2 Ethanethioamide   
715 CH5N2O+ urea, N-protonated 1A'Cs
716 H2NCOHNH2+ urea, protonated 1A'Cs
717 C3H5OH Cyclopropanol 1AC1
718 C3H6O 2-Propen-1-ol 1AC1
719 C3H6O Acetone enol 1A'Cs
720 C3H6O Oxetane 1A1C2v
721 C3H6O Oxetane 1A'Cs
722 CH3CH2CHO Propanal 1A'Cs
723 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
724 CH3OC2H5 Ethane, methoxy- 1A'Cs
725 Li2F2 Lithium fluoride dimer   
726 FNO2 Nitryl fluoride 1A1C2v
727 FONO Nitrosyl hypofluorite 1A'CS cis
728 ClONO chlorine nitrite 1A'CS cis
729 CF2O+ Carbonic difluoride cation   
730 BF3 Borane, trifluoro- 1A'D3h
731 BF3+ boron trifluoride cation 2B2C2v
732 BF3+ boron trifluoride cation   
733 AlF3 Aluminum trifluoride 1A1'D3h
734 ScF3 Scandium trifluoride 1A1'D3h
735 BCl3 Borane, trichloro- 1A1'D3h
736 BCl3+ Boron Trichloride cation   
737 CF3- Trifluoromethyl anion 1A1C3v
738 CF3+ Trifluoromethyl cation 1A1'D3h
739 CF2Cl difluorochloromethyl radical   
740 SiF3 Silicon trifluoride radical 2A1C3v
741 SiF3+ Silicon trifluoride cation 1A1'D3h
742 CFCl2 dichlorofluoromethyl radical   
743 CBr3 tribromomethyl radical   
744 ClO2F Chloryl fluoride 1A'Cs
745 ClOOCl Dichlorine dioxide 1AC2
746 SSCl2 Thiothionyl chloride   
747 NCl3 nitrogen trichloride 1A1C3v
748 AsCl3 Arsenous trichloride 1A1C3v
749 NBr3 Nitrogen Tribromide 1A1C3v
750 ClF3 Chlorine trifluoride 1A1'D3h
751 ClF3 Chlorine trifluoride 1A1C2v
752 HClO3 Chloric Acid 1A'Cs
753 HClO3 Chloric Acid 1AC1
754 SiHF3 trifluorosilane   
755 CHBrF2 Methane, bromodifluoro- 1A'Cs
756 CHFClBr fluorochlorobromomethane 1AC1
757 CHBrCl2 Methane, bromodichloro- 1A'Cs
758 CHBr2F dibromofluoromethane   
759 NF3H+ protonated nitrogen trifluoride 1A1C3v
760 AsF3H+ Arsenic trifluoride, protonated   
761 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
762 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
763 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
764 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
765 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
766 C2H4F2 1,2-difluoroethane 1AgC2H anti
767 C2H4F2 1,2-difluoroethane 1AC2 gauche
768 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
769 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
770 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
771 CH2BrCH2Cl 1-bromo-2-chloroethane   
772 CH2BrCH2Cl 1-bromo-2-chloroethane   
773 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
774 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
775 CH2CHCH2F Allyl Fluoride   
776 CH3CHCHF trans-1-Fluoro-1-propene   
777 CH2FCH2OH 2-fluoroethanol   
778 CH2ClCH2OH 2-Chloroethanol 1A'Cs
779 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
780 CH2FCH2CH3 1-Fluoropropane 1A'Cs
781 CH2FCH2CH3 1-Fluoropropane   
782 CH3CHFCH3 2-Fluoropropane 1A'Cs
783 B5H9 pentaborane9   
784 C5H4 pentatetraene   
785 C5H6 Propellane 1A1D3h
786 C5H8 Bicyclo[1.1.1]pentane   
787 C5H8 Ethenylcyclopropane 1A'Cs
788 CH2N4 1H-Tetrazole 1A'Cs
789 C3H3N2 imidazolyl radical 2B1C2v
790 C3H3N2- imidizolyl anion 1A1C2v
791 C4H4N pyrrolide radical 2A2C2v
792 C4H4N- pyrrolide anion 1A1C2v
793 C3H4N2 1H-Imidazole 1A'Cs
794 C3H4N2 2H-Imidazole 1A1C2v
795 C3H4N2 4H-Imidazole 1A'Cs
796 C4H5N Pyrrole 1A1C2v
797 C4H6N+ pyrrole, alpha-protonated 1A'Cs
798 C4H6N+ pyrrole, beta-protonated 1A'Cs
799 C4H6N+ pyrrole, protonated 1A1C2v
800 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
801 CH3CH2CH2CN Butanenitrile 1A'Cs
802 NH(C2H5)2 diethylamine 1A'Cs
803 C3O2 Carbon suboxide 1ΣGD∞h
804 MgCO3 Magnesium Carbonate 1A1C2v
805 BeCO3 Beryllium Carbonate 1A1C2v
806 ONONO Nitrosyl nitrite 1A1C2v
807 CHOOCHO diformyl ether   
808 C3H3NO Isoxazole 1A'Cs
809 C3H3NO Oxazole 1A'Cs
810 C3H3NS Thiazole   
811 CH3COCCH 3-butyn-2-one 1A'Cs
812 C4H4Se selenophene   
813 CH3OCH2CN Methoxyacetonitrile 1A'Cs
814 CH3OCH2CN Methoxyacetonitrile 1AC1
815 CH3SO2NH2 methanesulfonamide 1A'Cs
816 CH2CHSCHCH2 Divinyl sulfide   
817 HCOOC2H5 Ethyl formate 1A'Cs
818 C2H6O2S Dimethyl sulfone 1A1C2v
819 C4H8S Thiophene, tetrahydro- 1AC1
820 C4H10O Methyl propyl ether 1AC1
821 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
822 C4H9SH 1-Butanethiol   
823 BrONO2 Bromine nitrate 1A'Cs
824 TiF4 Titanium tetrafluoride 1A1Td
825 CF3Br Bromotrifluoromethane 1A1C3v
826 CBrCl2F bromodichlorofluoromethane   
827 CBr2ClF dibromochlorofluoromethane   
828 CBr2Cl2 dibromodichloromethane 1A1C2v
829 CFBr3 fluorotribromomethane 1A1C3v
830 CBr3Cl tribromochloromethane 1A1C3v
831 CBr4 Carbon tetrabromide 1A1Td
832 SiBr4 Silicon tetrabromide 1A1Td
833 ClOF3 Chlorine trifluoride oxide 1A'Cs
834 SF4 Sulfur tetrafluoride 1A1C2v
835 SeF4 Selenium tetrafluoride   
836 CH2ClCCCl 1,3-dichloropropyne   
837 CHCl2CCH 3,3-dichloropropyne   
838 CHCl2CHO dichloroacetaldehyde   
839 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
840 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
841 SiH3CCl3 (trichloromethyl)silane 1A1C3v
842 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
843 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
844 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
845 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
846 C2H2N2O Furazan   
847 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
848 NH3BF3 Amminetrifluoroboron 1A1C3v
849 C6H2 hexatriyne 1ΣgD∞h
850 C6H6 Prismane   
851 C6H6 1,2,4,5-Hexatetraene 1AgC2h
852 C6H6 Benzvalene 1A1C2v
853 C6H6 Dewar Benzene   
854 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
855 C6H7+ benzene, protonated 1A1C2v
856 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
857 C6H10 1,5-Hexadiene 1AgC2
858 C6H10 3-Hexyne 1A1C2v
859 C6H12 2,3-dimethylbut-1-ene 1A'C2
860 C6H12 hex-1-ene 1A'Cs
861 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
862 C4H2N2 Fumaronitrile 1AgC2h
863 C5H6N+ Pyridinium 1A1C2v
864 MgSO4 Magnesium Sulfate 1A1C2v
865 N2O4 Dinitrogen tetroxide 1AgD2d
866 C3H2O3 vinylene carbonate   
867 C2H2O4 Oxalic Acid 1AgC2h
868 C2H4N2S2 Ethanedithioamide 1AGC2h
869 C2H4CO3 Ethylene carbonate 1A1C2v
870 C2H4CO3 Ethylene carbonate 1AC2
871 C2H5NO3 Nitric acid, ethyl ester 1A'C1
872 C5H6O 2H-Pyran   
873 C5H6O Pentadienal   
874 C4H6O2 γ–Butyrolactone 1AC1
875 C3H6O3 1,3,5-Trioxane 1A1C1
876 C3H6S3 1,3,5-Trithiane 1A1C3v
877 C5H8O Cyclopentanone 1AC2
878 C5H8O Methyl cyclopropyl ketone 1A'Cs
879 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
880 C4H8O2 Ethyl acetate 1A'Cs
881 C5H10O 2-methylbutyraldehyde 1AC1
882 C5H10O 3-Pentanone 1A1C2v
883 C4F2 difluorobutadiyne   
884 ClCOClCO Oxalyl chloride 1AGC2h
885 C2ClF3 Ethene, chlorotrifluoro-   
886 CF2CCl2 difluorodichloroethylene 1A1C2v
887 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
888 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
889 C2Br4 tetrabromoethene   
890 CF3OF Trifluoromethylhypofluorite 1A'Cs
891 SiF5- silicon pentafluoride anion   
892 SOF4 Sulfur tetrafluoride oxide 1A1C2v
893 SF5+ pentafluoro sulfur cation 1A1'D3h
894 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
895 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
896 CH2ClCCl3 1,1,1,2-tetrachloroethane   
897 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
898 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
899 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
900 C4H3ClO Furan, 2-chloro 1A'Cs
901 C4H3ClO Furan,3-chloro 1A'Cs
902 C4H8O2 Butanoic acid 1AC1
903 C7H7 cycloheptatrienyl radical 2A2C2v
904 C7H7+ cycloheptatrienyl cation 1A1'D7h
905 CH(CN)3 tricyanomethane   
906 HN=C=C(CN)2 Dicyanoketenimine   
907 C6H6O 2,5-Cyclohexadienone 1A1C2v
908 C5H8O2 Acetylacetone 1AC2
909 C7H10 Norbornene   
910 C6H12O Oxepane   
911 F2CCCF2 tetrafluoroallene   
912 CF3COO- trifluoro acetate anion 1A'Cs
913 CF3COF trifluoroacetyl fluoride 1A'Cs
914 PF6 Hexafluorophosphate neutral 2B2C2v
915 PF6- Hexafluorophosphate ion 1A1GOh
916 SF6 Sulfur Hexafluoride 1A1GOh
917 SeF6 Selenium hexafluoride 1A1GOh
918 SF5Cl sulfur chloropentafluoride 1A1C4v
919 CF3CHF2 pentafluoroethane 1A'Cs
920 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
921 S4N4 Tetrasulfur tetranitride   
922 C6H5CHO benzaldehyde 1A'Cs
923 C5H9NO2 Proline 1AC1
924 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
925 C2Cl6 hexachloroethane 1A1gD3d
926 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
927 C6H4Cl2 1,4-dichlorobenzene   
928 C6H5NO nitrosobenzene 1A'Cs
929 C9H20 Nonane 1A1C2v
930 C(CN)4 tetracyanomethane 1A1Td
931 C3F6 hexafluoropropene   
932 C8H18O 1-Octanol   
933 C10H8 Azulene 1A1C2v
934 C10H8 naphthalene 1AgD2h
935 C10H10 bullvalene   
936 C12H8 biphenylene 1AgD2h
937 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 cation li+  
11 Na- Sodium atom anion na-  
12 Na+ Sodium atom cation na+  
13 K Potassium atom k  
14 K- Potassium atom anion k-  
15 K+ Potassium atom cation k+  
16 Cu Copper atom cu  
17 Cu- Copper atom anion cu-  
18 Cu+ Copper atom cation cu+  
19 LiH- lithium hydride anion lih-  
20 NaH sodium hydride nah  
21 NaH- sodium hydride anion nah-  
22 NaH+ sodium hydride cation nah+  
23 KH+ Potassium hydrogen cation kh+  
24 CuH Copper monohydride cuh  
25 Be- Beryllium atom anion be-  
26 Mg- Magnesium atom anion mg-  
27 Ca Calcium atom ca  
28 Ca- Calcium atom anion ca-  
29 Ca+ Calcium atom cation ca+  
30 Zn Zinc atom zn  
31 Zn- Zinc atom anion zn-  
32 Zn+ Zinc atom cation zn+  
33 BeH- berylium monohydride anion beh-  
34 BeH+ beryllium monohydride cation beh+  
35 MgH- magnesium monohydride anion mgh-  
36 MgH+ magnesium monohydride cation mgh+  
37 CaH Calcium monohydride cah  
38 CaH+ Calcium monohydride cation cah+  
39 ZnH Zinc monohydride znh  
40 BeH2 beryllium dihydride beh2  
41 CaH2 Calcium Hydride cah2  
42 ZnH2 Zinc hydride znh2  
43 B- Boron atom anion b-  
44 Ga Gallium atom ga  
45 Ga- Gallium atom anion ga-  
46 Ga+ Gallium atom cation ga+  
47 BH- boron monohydride anion bh-  
48 BH+ boron monohydride cation bh+  
49 AlH aluminum monohydride alh  
50 AlH- aluminum monohydride anion alh-  
51 AlH+ aluminum monohydride cation alh+  
52 GaH Gallium monohydride gah  
53 BH2 boron dihydride bh2  
54 BH2- boron dihydride anion bh2-  
55 BH2+ Boron dihydride cation bh2+  
56 AlH2 aluminum dihydride alh2  
57 AlH2- aluminum dihydride anion alh2-  
58 AlH2+ aluminum dihydride cation alh2+  
59 BH3 boron trihydride bh3  
60 BH3- boron trihydride anion bh3-  
61 AlH3+ aluminum trihydride cation alh3+  
62 GaH3 Gallium trihydride gah3  
63 AlH4- Aluminum tetrahydride anion alh4-  
64 C- Carbon atom anion c-  
65 Ti Titanium atom ti  
66 Ti- Titanium atom anion ti-  
67 Ti+ Titanium atom cation ti+  
68 Ge Germanium atom ge  
69 Ge- Germanium anion ge-  
70 Ge+ Germanium cation ge+  
71 Sn Tin atom sn  
72 Sn+ Tin cation sn+  
73 CH Methylidyne ch  
74 CH- methylidyne anion ch-  
75 CH+ Methylidyne cation ch+  
76 SiH- silicon monohydride anion sih-  
77 SiH2- silicon dihydride anion sih2-  
78 SiH2+ silicon dihydride cation sih2+  
79 GeH2- germylene anion geh2-  
80 SiH3- Silyl anion sih3-  
81 GeH3 Germyl radical geh3  
82 GeH3+ germyl cation geh3+  
83 CD4 methane-d4 cd4  
84 CH2D2 methane-d2 ch2d2  
85 CH3D methane-d ch3d  
86 CH4+ Methane cation ch4+  
87 CHD3 methane-d3 chd3  
88 SiH4+ Silane cation sih4+  
89 SnH4 Stannane snh4  
90 N- Nitrogen atom anion n-  
91 P- Phosphorus atom anion p-  
92 P+ Phosphorus atom cation p+  
93 Sb Antimony atom sb  
94 NH Imidogen nh  
95 NH- Imidogen anion nh-  
96 NH+ imidogen cation nh+  
97 PH- phosphorus monohydride anion ph-  
98 PH+ phosphorus monohydride cation ph+  
99 AsH Arsenic monohydride ash  
100 AsH+ Arsenic monohydride cation ash+  
101 SbH Antimony monohydride sbh  
102 ND2 Amidogen-d2 nd2  
103 NH2- amino anion nh2-  
104 PH2 Phosphino radical ph2  
105 PH2- Phosphino anion ph2-  
106 PH2+ Phosphino cation ph2+  
107 AsH2 Arsenic dihydride ash2  
108 AsH2+ Arsenic dihydride cation ash2+  
109 ND3 Ammonia-d3 nd3  
110 AsH3+ Arsine cation ash3+  
111 SbH3 Stibine sbh3  
112 AsH4+ Arsonium ash4+  
113 O- Oxygen atom anion o-  
114 Cr Chromium atom cr  
115 Te Tellurium atom te  
116 Te+ Tellurium atom cation te+  
117 DO Hydroxyl-d od  
118 DS Mercapto-d ds  
119 TeH Telluryl radical teh  
120 D2O Deuterium oxide d2o  
121 D2S Hydrogen sulfide-d2 d2s  
122 H2S- Hydrogen sulfide anion h2s-  
123 H2Te Hydrogen Telluride h2te  
124 Mn Manganese atom mn  
125 I Iodine atom iodine  
126 I- Iodine atom anion iodine-  
127 I+ Iodine atom cation iodine+  
128 DF Hydrofluoric acid-d df  
129 HF- hydrogen fluoride anion hf-  
130 HF+ hydrogen fluoride cation hf+  
131 DCl Hydrochloric acid-d dcl  
132 HCl- hydrogen chloride anion hcl-  
133 HI Hydrogen iodide hi  
134 HI+ Hydrogen iodide cation hi+  
135 H2F+ dihydrogen fluoride cation h2f+  
136 H2I+ Iodonium h2i+  
137 Ne- Neon atom anion ne-  
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 lina  
150 NaLi- lithium sodium anion lina-  
151 NaLi+ lithium sodium cation lina+  
152 LiK Lithium Potassium lik  
153 NaK Sodium Potassium 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 anion be2-  
161 Be2+ Beryllium diatomic cation be2+  
162 Mg2- magnesium diatomic anion mg2-  
163 Mg2+ magnesium diatomic cation mg2+  
164 B2- Boron diatomic anion b2-  
165 Al2 Aluminum diatomic al2  
166 Al2- aluminum diatomic anion al2-  
167 Al2+ aluminum diatomic cation al2+  
168 LiBH4 Lithium borohydride libh4  
169 Al2H6 dialane al2h6  
170 LiC Lithium Carbide lic  
171 BC boron monocarbide bc  
172 BC- boron monocarbide anion bc-  
173 BC+ boron monocarbide cation bc+  
174 C2- carbon diatomic anion c2-  
175 SiC- silicon monocarbide anion sic-  
176 SiC+ silicon monocarbide cation sic+  
177 Si2 Silicon diatomic si2  
178 Si2- silcon diatomic anion si2-  
179 Si2+ silcon diatomic cation si2+  
180 GeC Germanium monocarbide gec  
181 Ge2 Germanium diatomic ge2  
182 C2H+ Ethynyl cation c2h+  
183 ZnCH2 Zinc methylene znch2  
184 CCH2 vinylidene vinylidene  
185 Si2H2 disilyne si2h2  
186 CuCH3 monomethyl copper cuch3  
187 ZnCH3 Zinc monomethyl znch3  
188 CH3CH methylmethylene ch3ch  
189 CH2SiH2 silaethylene ch2sih2  
190 C2H5- Ethyl anion c2h5-  
191 C2H5+ Ethyl cation c2h5+  
192 C2H6+ ethane cation c2h6+  
193 CH3SiH3 methyl silane ch3sih3  
194 GeH3CH3 methyl germane geh3ch3  
195 C2H7+ Ethane, protonated c2h7+  
196 LiN Lithium Nitride lin  
197 LiN+ Lithium Nitride cation lin+  
198 BeN Beryllium mononitride ben  
199 BeN- Beryllium mononitride anion ben-  
200 BN- boron nitride anion bn-  
201 AlN- aluminum mononitride anion aln-  
202 AlN+ aluminum mononitride cation aln+  
203 GaN Gallium mononitride gan  
204 BN+ boron nitride cation bn+  
205 AlN Aluminum nitride aln  
206 CN+ Cyano cation cn+  
207 CP Carbon monophosphide cp  
208 CP- carbon monophosphide anion cp-  
209 CP+ carbon monophosphide cation cp+  
210 SiN Silicon nitride sin  
211 SiN- silicon mononitride anion sin-  
212 SiN+ silicon mononitride cation sin+  
213 SiP- Silicon monophosphide anion sip-  
214 SiP+ Silicon monophosphide cation sip+  
215 TiN Titanium mononitride tin  
216 PN Phosphorus mononitride pn  
217 PN- phosphorus nitride anion pn-  
218 PN+ phosphorus nitride cation pn+  
219 P2- phosphorus diatomic anion p2-  
220 P2+ phosphorus diatomic cation p2+  
221 AsN Arsenic mononitride asn  
222 AsP Arsenic monophosphide asp  
223 SbN Antimony nitride sbn  
224 As2 Arsenic diatomic as2  
225 HNB hydrogen nitrogen boron hnb  
226 HNC hydrogen isocyanide hnc  
227 HCN- Hydrogen cyanide anion hcn-  
228 HCP Phosphaethyne hcp  
229 HCP+ Phosphaethyne cation hcp+  
230 NNH Dinitrogen monohydride nnh  
231 HPO Hydrogen phosphorus oxide hpo  
232 HPO+ Hydrogen phosphorus oxide cation hpo+  
233 CNH2 Aminomethylidyne radical cnh2  
234 CNH2+ N-protonated hydrogen isocyanide cnh2+  
235 H2CN Dihydrogen cyanide radical h2cn  
236 H2CN+ hydrocyanonium cation h2cn+  
237 HCNH methyleneazane hcnh  
238 HCNH+ N-protonated HCN hcnh+  
239 H2NN Isodiazene h2nn  
240 CH2PH Phosphaethene ch3p  
241 P2H4 Diphosphine p2h4  
242 CH3PH2 Methyl phosphine ch3ph2  
243 CH3NH3+ protonated methylamine ch3nh3+  
244 LiO- lithium oxide anion lio-  
245 LiO+ lithium oxide cation lio+  
246 NaO- sodium oxide anion nao-  
247 NaO+ sodium oxide cation nao+  
248 CuO Copper Monoxide cuo  
249 LiSe Lithium monoselenide lise  
250 BeO beryllium oxide beo  
251 BeO- Beryllium monoxide anion beo-  
252 BeO+ Beryllium monoxide cation beo+  
253 BeS beryllium sulfide bes  
254 MgO magnesium oxide mgo  
255 MgO- magnesium oxide anion mgo-  
256 MgO+ magnesium oxide cation mgo+  
257 MgS magnesium sulfide mgs  
258 MgS- magnesium sulfide anion mgs-  
259 MgS+ magnesium sulfide cation mgs+  
260 ZnO zinc monoxide zno  
261 ZnS Zinc sulfide zns  
262 BeS- Beryllium monosulfide anion bes-  
263 BeS+ Beryllium monosulfide cation bes+  
264 BO- boron monoxide anion bo-  
265 AlO Aluminum monoxide alo  
266 AlO- Aluminum monoxide anion alo-  
267 AlO+ aluminum monoxide cation alo+  
268 BS boron sulfide bs  
269 BS- boron monosulfide anion bs-  
270 BS+ boron monosulfide cation bs+  
271 AlS Aluminum sulfide als  
272 AlS- aluminum monosulfide anion als-  
273 AlS+ aluminum monosulfide cation als+  
274 GaO Gallium monoxide gao  
275 GaS Gallium monosulfide gas  
276 BO+ boron monoxide cation bo+  
277 CS carbon monosulfide cs  
278 CS- carbon monosulfide anion cs-  
279 CS+ carbon monosulfide cation cs+  
280 SiO Silicon monoxide sio  
281 SiO- silicon monoxide anion sio-  
282 SiO+ silicon monoxide cation sio+  
283 SiS silicon monosulfide sis  
284 SiS- silicon monosulfide anion sis-  
285 SiS+ silicon monosulfide cation sis+  
286 CSe Carbon monoselenide cse  
287 CSe- Carbon monoselenide anion cse-  
288 CSe+ Carbon monoselenide cation cse+  
289 GeSe Germanium monoselenide gese  
290 NS- nitrogen sulfide anion ns-  
291 NS+ nitrogen sulfide cation ns+  
292 PO- phosphorus monoxide anion po-  
293 PO+ phosphorus monoxide cation po+  
294 PS- phosphorus monosulfide anion ps-  
295 PS+ phosphorus monosulfide cation ps+  
296 AsO Arsenic monoxide aso  
297 O2-- dioxygen dianion o2--  
298 SO- sulfur monoxide anion so-  
299 S2- sulfur diatomic anion s2-  
300 S2+ sulfur diatomic cation s2+  
301 SeO- selenium monoxide anion seo-  
302 SeO+ selenium monoxide cation seo+  
303 SeS Selenium monosulfide ses  
304 SeS- selenium monosulfide anion ses-  
305 SeS+ selenium monosulfide cation ses+  
306 TeO Tellurium monoxide teo  
307 Se2 Selenium diatomic se2  
308 Se2- selenium diatomic anion se2-  
309 Se2+ selenium diatomic cation se2+  
310 Te2 Tellurium diatomic te2  
311 NaOH sodium hydroxide naoh  
312 MgOH magnesium hydroxide mgoh  
313 CaOH Calcium monohydroxide caoh  
314 HBS hydrogen boron sulfide hbs  
315 HCO Formyl radical hco  
316 HCO+ Formyl cation hco+  
317 HCS Thioformyl radical hcs  
318 HCS- Thioformyl anion hcs-  
319 HCS+ Thioformyl cation hcs+  
320 HNO Nitrosyl hydride hno  
321 HNO- Nitrosyl hydride anion hno-  
322 HNS Sulfur imide hns  
323 HNS- Sulfur imide anion hns-  
324 HO2- Hydroperoxy anion ho2-  
325 HS2 Thiosulfeno radical hs2  
326 HOCH hydroxycarbene hoch  
327 H2CSe Selenoformaldehyde h2cse  
328 H2O2+ Hydrogen peroxide cation h2o2+  
329 H2Se2 hydrogen diselenide h2se2  
330 CH3O Methoxy radical ch3o  
331 CH3S thiomethoxy ch3s  
332 NH3O Ammonia Oxide nh3o  
333 H3O2+ hydrogen peroxide, protonated h3o2+  
334 CH3SeH Methane selenol ch3seh  
335 CH3OH2+ Methanol, protonated ch3oh2+  
336 H2ONH3 Water Ammonia Dimer h2onh3  
337 LiCl- lithium chloride anion licl-  
338 LiCl+ lithium chloride cation licl+  
339 NaF- sodium fluoride anion naf-  
340 KF Potassium Fluoride kf  
341 NaCl- sodium chloride anion nacl-  
342 NaCl+ sodium chloride cation nacl+  
343 KCl Potassium Chloride kcl  
344 CuF Copper monofluoride cuf  
345 LiBr- lithium bromide anion libr-  
346 LiBr+ lithium bromide cation libr+  
347 CuCl Copper monochloride cucl  
348 NaBr Sodium Bromide nabr  
349 NaBr- sodium bromide anion nabr-  
350 NaBr+ sodium bromide cation nabr+  
351 KBr Potassium Bromide kbr  
352 LiI Lithium Iodide lii  
353 NaI Sodium Iodide nai  
354 KI Potassium Iodide ki  
355 LiF- lithium fluoride anion lif-  
356 BeF Beryllium monofluoride bef  
357 BeF- Beryllium monofluoride anion bef-  
358 BeF+ Beryllium monofluoride cation bef+  
359 BeCl beryllium monochloride becl  
360 MgF Magnesium monofluoride mgf  
361 MgF- magnesium fluoride anion mgf-  
362 CaF Calcium monofluoride caf  
363 MgCl magnesium monochloride mgcl  
364 MgCl- magnesium monochloride anion mgcl-  
365 MgCl+ magnesium monochloride cation mgcl+  
366 CaCl calcium monochloride cacl  
367 ZnF- Zinc monofluoride anion znf-  
368 ZnF+ Zinc monofluoride cation znf+  
369 ZnCl Zinc monochloride zncl  
370 BeCl- beryllium monochloride anion becl-  
371 BeCl+ beryllium monochloride cation becl+  
372 BF- Boron monofluoride anion bf-  
373 BF+ Boron monofluoride cation bf+  
374 AlF Aluminum monofluoride alf  
375 AlF- Aluminum monofluoride anion alf-  
376 AlF+ Aluminum monofluoride cation alf+  
377 BCl boron monochloride bcl  
378 BCl- boron monochloride anion bcl-  
379 BCl+ boron monochloride cation bcl+  
380 AlCl- aluminum monochloride anion alcl-  
381 AlCl+ aluminum monochloride cation alcl+  
382 BBr Boron monobromide bbr  
383 GaF Gallium monofluoride gaf  
384 GaCl Gallium monochloride gacl  
385 AlI Aluminum monoiodide ali  
386 GaBr Gallium monobromide gabr  
387 CF- carbon monofluoride anion cf-  
388 CF+ carbon monofluoride cation cf+  
389 CCl carbon monochloride ccl  
390 CCl- carbon monochloride anion ccl-  
391 CCl+ carbon monochloride cation ccl+  
392 SiF- silicon monofluoride anion sif-  
393 SiCl Clorosilylidyne sicl  
394 SiCl- silicon monochloride anion sicl-  
395 SiCl+ silicon monochloride cation sicl+  
396 GeF Germanium monofluoride gef  
397 GeCl Germanium monochloride gecl  
398 NF nitrogen fluoride nf  
399 NF- nitrogen monofluorine anion nf-  
400 NF+ nitrogen monofluoirde cation nf+  
401 NCl- nitrogen monochloride anion ncl-  
402 NCl+ nitrogen monochloride cation ncl+  
403 PF phosphorus monofluoride pf  
404 PF- phosphorus monofluoride anion pf-  
405 PF+ phosphorus monofluoride cation pf+  
406 PCl phosphorus chloride pcl  
407 PCl- phosphorus monochloride anion pcl-  
408 PCl+ phosphorus monochloride cation pcl+  
409 NBr nitrogen monobromide nbr  
410 SbF Antimony monofluoride sbf  
411 SbCl Antimony monochloride sbcl  
412 FO- flourine oxide anion fo-  
413 FO+ fluorine monoxide cation fo+  
414 ClO Monochlorine monoxide clo  
415 ClO- chlorine monoxide anion clo-  
416 ClO+ chlorine monoxide cation clo+  
417 SF- sulfur monofluoride anion sf-  
418 SF+ sulfur monofluoride cation sf+  
419 SCl- sulfur monochloride anion scl-  
420 SCl+ sulfur monochloride cation scl+  
421 BrO- Bromine monoxide anion bro-  
422 BrO+ Bromine monoxide cation bro+  
423 SBr Sulfur monobromide radical sbr  
424 SBr+ Sulfur monobromide cation sbr+  
425 IO Iodine monoxide io  
426 SeBr Selenium monobromide sebr  
427 ClF- clorine monofluoride anion clf-  
428 BrF- bromine fluoride anion brf-  
429 BrF+ bromine fluoride cation brf+  
430 BrCl- bromine chloride anion brcl-  
431 BrCl+ bromine chloride cation brcl+  
432 IF Iodine monofluoride if  
433 ICl Iodine monochloride icl  
434 IBr Iodine monobromide ibr  
435 I2 Iodine diatomic i2  
436 I2+ Iodine diatomic cation i2+  
437 HCCl Chloromethylene hccl  
438 HSiF fluorosilylene hsif  
439 HSiCl Chlorosilylene hsicl  
440 HSiBr monobromosilylene hsibr  
441 CHBr bromomethylene chbr  
442 HOF Hypofluorous acid hfo  
443 DOCl Hypochlorous acid-d docl  
444 HOBr Hypobromous acid hobr  
445 HOBr+ Hypobromous acid cation hobr+  
446 HOI Hypoiodous acid hoi  
447 FHF Hydrogen difluoride fhf  
448 FHF- Hydrogen difluoride anion fhf-  
449 NH2F monofluoroamine nh2f  
450 H2F2 Hydrogen fluoride dimer h2f2  
451 CD3F methylfluoride-d3 cd3f  
452 CD3Cl methyl chloride d3 cd3cl  
453 SiH3F monofluorosilane sih3f  
454 GeH3F monofluorogermane geh3f  
455 GeH3Cl monochlorogermane geh3cl  
456 CH3I methyl iodide ch3i  
457 SiH3I Silyl Iodide sih3i  
458 Ne2 Neon diatomic ne2  
459 C3+ carbon trimer cation c3+  
460 SiC2 Silicon dicarbide sic2  
461 C3H3 Propargyl radical propargyl  
462 C3H3- Propargyl anion c3h3-  
463 C3H3+ cyclopropenyl cation cpr+  
464 C3H3+ Propargyl cation c3h3+  
465 CH2CCH2 allene allene  
466 C3H5+ Allyl cation allyl+  
467 CH3CHCH 1-propenyl radical ch3chch  
468 Zn(CH3)2 dimethyl zinc dmz  
469 SiH2(CH3)2 dimethylsilane dms  
470 CuCN Copper cyanide cucn  
471 AlCN Aluminum monocyanide alcn  
472 AlNC Aluminum isocyanide alnc  
473 CNN Diazocarbene cnn  
474 N3- azide anion n3-  
475 HCNN diazomethyl radical hcnn  
476 HN3 hydrogen azide hn3  
477 CH2N2 diazirine ch2n2  
478 CH2NN diazomethane ch2nn  
479 CH3CN+ Acetonitrile cation ch3cn+  
480 CH3NC methyl isocyanide ch3nc  
481 CH3CHN methylmethaniminyl radical ch3chn  
482 NHCHNH2 aminomethanimine cn2h4  
483 C2H5N Aziridine c2h5n  
484 CH2CHNH2 aminoethene aminoethene  
485 CH2NCH3 N-methylmethanimine nmm  
486 CH3CHNH ethanimine ethanimine  
487 NH2BHNH2 diaminoborane nh2bhnh2  
488 NH2CH2NH2 diaminomethane nh2ch2nh2  
489 CH3NHCH3 Dimethylamine ch3nhch3  
490 NH2CH2NH3+ diaminoethane, protonated pdam  
491 Li2O+ dilithium oxide cation li2o+  
492 LiO2 Lithium dioxide lio2  
493 CNO- fulminate cno-  
494 NCO- cyanate nco-  
495 SCN thiocyanato radical scn  
496 SCN- thiocyanide anion scn-  
497 BO2 Boron dioxide bo2  
498 BO2- Boron dioxide anion bo2-  
499 BO2+ Boron dioxide cation bo2+  
500 N2O+ Nitrous oxide cation n2o+  
501 NNS Nitrogen sulfide nns  
502 PPO Phosphorus oxide phosphide ppo  
503 CO2- Carbon dioxide anion co2-  
504 CO2+ Carbon dioxide cation co2+  
505 OCS+ Carbonyl sulfide cation cos+  
506 SiO2 silicon dioxide sio2  
507 CS2- Carbon disulfide anion cs2-  
508 CS2+ Carbon disulfide cation cs2+  
509 GeO2 Germanium dioxide geo2  
510 GeS2 Germanium disulfide ges2  
511 SCTe Carbon sulfide Telluride scte  
512 NO2- Nitrogen dioxide anion no2-  
513 PO2 Phosphorus dioxide po2  
514 PO2- Phosphorus dioxide anion po2-  
515 PO2+ Phosphorus dioxide cation po2+  
516 AsO2 Aresenic dioxide aso2  
517 O3- Ozone anion o3-  
518 O3+ Ozone cation o3+  
519 SO2- Sulfur dioxide anion so2-  
520 SO2+ Sulfur dioxide cation so2+  
521 SSO Disulfur monoxide sso  
522 S3- Sulfur trimer anion s3-  
523 TeO2 Tellurium Dioxide teo2  
524 CS2H+ Carbon disulfide, protonated cs2h+  
525 HNCO Isocyanic acid hnco  
526 HOCN cyanic acid hocn  
527 HCO2- formate anion hco2-  
528 HNNO nitrosoazane hnno  
529 HCOO formate neutral radical hcoo  
530 HOCO+ Hydrocarboxyl cation hoco+  
531 HNO2 Nitrous acid hno2  
532 HNO2+ nitrous acid cation hno2+  
533 CH2CO+ Ketene cation ch2co+  
534 HCCOH ethynol hccoh  
535 Mg(OH)2 Magnesium dihydroxide h2mgo2  
536 CH2O2 Dioxirane diox  
537 H2O3 Hydrogen trioxide h2o3  
538 NaOCH3 Sodium methoxide naoch3  
539 CH2CHO Vinyloxy radical ch2cho  
540 CH3CO Acetyl radical ch3co  
541 CH3CO- Acetyl anion ch3co-  
542 CH3CO+ acetyl cation ch3co+  
543 CHONH2 formamide formamide  
544 CH2OOH CH2OOH radical ch2ooh  
545 CH3OO methylperoxy radical ch3oo  
546 CH3OO- methylperoxy anion ch3oo-  
547 CH3OO+ methylperoxy cation ch3oo+  
548 CH2CHOH ethenol ch2choh  
549 H2CONH2+ protonated formamide h2conh2+  
550 NH3CHO+ Formamide, N-Protonated nh3cho+  
551 CH2(OH)2 methanediol ch2o2h2  
552 CH3OOH Methyl peroxide ch3ooh  
553 H2OH2CO water formaldehyde dimer h2oh2co  
554 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
555 CH3CH2O Ethoxy radical ethoxy  
556 CH3OCH2 methoxymethyl radical ch3och2  
557 CH3CH2OH Ethanol etoh  
558 CH3OCH3 Dimethyl ether meome  
559 CH3OHH2O methanol water dimer ch3ohh2o  
560 H2OCH3OH water methanol dimer h2och3oh  
561 ZnF2 Zinc difluoride znf2  
562 FCN Cyanogen fluoride fcn  
563 ClCN chlorocyanogen clcn  
564 ICN Cyanogen iodide icn  
565 FBO Boron monofluoride monoxide fbo  
566 BeF2 Beryllium fluoride bef2  
567 MgF2 Magnesium fluoride mgf2  
568 BeCl2 Beryllium chloride becl2  
569 MgCl2 Magnesium dichloride mgcl2  
570 CaCl2 Calcium Chloride cacl2  
571 ZnCl2 Zinc dichloride zncl2  
572 BeBr2 Beryllium bromide bebr2  
573 CaF2 Calcium difluoride caf2  
574 FNO Nitrosyl fluoride fno  
575 ClNO Nitrosyl chloride clno  
576 BrNO Nitrosyl bromide brno  
577 INO Nitrosyl iodide ino  
578 CF2- Difluoromethylene anion cf2-  
579 CF2+ Difluoromethylene cation cf2+  
580 SiF2 Silicon difluoride sif2  
581 CCl2 dichloromethylene ccl2  
582 CCl2- dichloromethylene anion ccl2-  
583 CCl2+ dichloromethylene cation ccl2+  
584 SiCl2 Dichlorosilylene sicl2  
585 GeF2 Germanium difluoride gef2  
586 GeCl2 Germanium dichloride gecl2  
587 FOO Dioxygen monofluoride radical foo  
588 FOO+ Fluorine dioxide cation foo+  
589 ClOO chloroperoxy radical cloo  
590 ClOO+ chloroperoxy cation cloo+  
591 OClO Chlorine dioxide oclo  
592 OClO+ Chlorine dioxide cation oclo+  
593 ClS2 Sulfur chloride cls2  
594 NF2 Difluoroamino radical nf2  
595 NF2+ Difluoroamino cation nf2+  
596 PF2+ Phosphorus difluoride cation pf2+  
597 F2O Difluorine monoxide f2o  
598 SF2- sulfur difluoride anion sf2-  
599 SF2+ sulfur difluoride cation sf2+  
600 Cl2O Dichlorine monoxide cl2o  
601 SeF2 Selenium difluoride sef2  
602 BrOCl Bromine hypochlorite brocl  
603 SeCl2 Selenium Dichloride secl2  
604 SBr2 Sulfur dibromide sbr2  
605 SeBr2 Selenium dibromide sebr2  
606 BrOBr Bromine oxide brobr  
607 F3- trifluoride anion f3-  
608 Cl3- trichloride anion cl3-  
609 Br3- tribromide anion br3-  
610 I3- triiodide i3-  
611 HCCF Fluoroacetylene hccf  
612 HCCF+ fluoroacetylene cation hccf+  
613 HFCO formyl fluoride hfco  
614 COHCl Formyl chloride cohcl  
615 COHBr Formyl bromide cohbr  
616 BHF2 Difluoroborane bhf2  
617 BHCl2 Borane, dichloro- bhcl2  
618 CHF2 difluoromethyl radical chf2  
619 HOClO Chlorous acid hoclo  
620 CH2F2 Methane, difluoro- ch2f2  
621 CH2FCl fluorochloromethane ch2fcl  
622 CH2FI fluoroiodomethane ch2fi  
623 CH2ClI chloroiodomethane ch2cli  
624 CH2BrI bromoiodomethane ch2bri  
625 CH2I2 Diiodomethane ch2i2  
626 CH2CHF Ethene, fluoro- ch2chf  
627 CH2CHF+ fluoroethene cation ch2chf+  
628 C2H3Cl Ethene, chloro- ch2chcl  
629 C2H3Br vinyl bromide c2h3br  
630 C2H3I Vinyl iodide c2h3i  
631 CH3OCl methyl hypochlorite ch3ocl  
632 C2H5F fluoroethane c2h5f  
633 CH3CH2Cl Ethyl chloride c2h5cl  
634 CH3SiFH2 fluoromethylsilane ch3sifh2  
635 C2H5Br Ethyl bromide etbr  
636 C2H5I Ethyl iodide c2h5i  
637 KrF2 Krypton difluoride krf2  
638 XeF2 Xenon difluoride xef2  
639 C4+ Carbon tetramer cation c4+  
640 C2H3CCH 1-Buten-3-yne c2h3cch  
641 C4H4 cyclobutadiene cbd  
642 H2CCCCH2 Butatriene h2cccch2  
643 C4H6 Cyclobutene c822355  
644 C4H6 Methylenecyclopropane c6142730  
645 CH2CCHCH3 1,2-Butadiene butad12  
646 CH2CHCHCH2 1,3-Butadiene c106990  
647 CH3CCCH3 2-Butyne c503173  
648 CH3CHCHCH2 methylallyl radical c4h7  
649 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
650 CH3CHCHCH3 2-Butene, (E)- bute2e  
651 CH3CHCHCH3 2-Butene, (Z)- bute2z  
652 B(CH3)3 trimethylborane bme3  
653 Al(CH3)3 trimethyl aluminum tma  
654 C(CH3)3 Tert-butyl radical tbutyl  
655 CH2CH(CH3)2 Isobutyl radical isobutyl  
656 CH3CHCH2CH3 2-Butyl radical butyl2  
657 CH3CH(CH3)CH3 Isobutane isobutane  
658 SiH(CH3)3 trimethylsilane trimsi  
659 C2N2+ Cyanogen cation c2n2+  
660 P4 Phosphorus tetramer p4  
661 HCCCN Cyanoacetylene hcccn  
662 C3H3N acrylonitrile ch2chcn  
663 C3H3N+ acrylonitrile cation ch2chcn+  
664 C2H5CN ethyl cyanide c2h5cn  
665 CH5N3 Guanidine guanidine  
666 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
667 CH6N3+ guanidinium ch6n3+  
668 C3H7N Cyclopropylamine cpram  
669 C3H7N Azetidine azet  
670 C2H8N2 Ethylenediamine ethdiam  
671 CH3NHNHCH3 dimethyl hydrazine dmh  
672 CH3CH(NH2)CH3 2-Propanamine pram2  
673 N(CH3)3 Trimethylamine trimeam  
674 As(CH3)3 trimethyl arsine tmas  
675 Li2O2 dilithium dioxide li2o2  
676 Na2O2 disodium dioxide na2o2  
677 K2O2 dipotassium dioxide k2o2  
678 B2O2 Diboron dioxide b2o2  
679 CO3 Carbon trioxide co3  
680 CO3-- carbonate co3--  
681 NO3 Nitrogen trioxide no3  
682 NO3+ nitrogen trioxide cation no3+  
683 SO3- Sulfur trioxide anion so3-  
684 SO3-- Sulfate dianion so3--  
685 SO3+ Sulfur trioxide cation so3+  
686 SeO3 selenium trioxide seo3  
687 TeO3 Tellurium trioxide teo3  
688 HCO3- bicarbonate anion hco3-  
689 HNO3 Nitric acid hno3  
690 HSO3 Hydroxysulfonyl radical hso3  
691 C2H2CO cyclopropenone c2h2co  
692 HCCCHO 2-propynal hcccho  
693 C2H2O2 Ethanedial c2h2o2  
694 C2H2O2+ Ethanedial cation c2h2o2+  
695 H2CO3 Carbonic acid h2co3  
696 H2CS3 thiocarbonic acid h2cs3  
697 H2NO3+ Nitric Acid, Protonated h2no3+  
698 C2H3NO Nitrosoethylene c2h3no  
699 CH3COO- acetate anion ch3coo-  
700 CH3ONO Methyl nitrite ch3ono  
701 H3BO3 Boric acid h3bo3  
702 H3CO3+ carbonic acid, protonated h3co3+  
703 C3H4O 2-Propyn-1-ol c107197  
704 C3H4O allenol c9000071  
705 C3H4O Cyclopropanone cpone  
706 C3H4O Methylketene c6004440  
707 CH2CHCHO Acrolein c3h4o  
708 NH2CONH2+ Urea cation urea+  
709 NH2CSNH2 Thiourea thiourea  
710 C2H4O2 1,3-dioxetane c2h4o2  
711 CH3COOH Acetic acid ch3cooh  
712 CH3OCHO methyl formate ch3ocho  
713 CHOCH2OH hydroxy acetaldehyde haa  
714 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
715 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
716 HCOOHH2O Formic acid water dimer hcoohh2o  
717 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
718 CH3CONH2 Acetamide acetamide  
719 C2H5OO ethylperoxy radical c2h5oo  
720 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
721 C3H6O Propylene oxide prox  
722 CH3COCH3 Acetone acetone  
723 CH3COCH3- acetone anion ch3coch3-  
724 C3H6S Thietane thietane  
725 C3H6S Thiirane, methyl- methiirane  
726 CH3CSCH3 Thioacetone ch3csch3  
727 C2H6O2 1,2-Ethanediol ethdiol  
728 CH3OOCH3 dimethylperoxide dmp  
729 CH3SOCH3 Dimethyl sulfoxide dmso  
730 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
731 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
732 CH3COHCH3+ acetone, protonated acetoneh+  
733 C3H7OH 1-Propanol proh  
734 CH3CHOHCH3 Isopropyl alcohol isoproh  
735 C3H7SH 1-Propanethiol prsh  
736 CH3CHSHCH3 2-Propanethiol isoprsh  
737 CH3SCH2CH3 Ethane, (methylthio)- etsme  
738 H2OCH3OCH3 water dimethylether dimer h2och3och3  
739 Na2F2 Sodium Fluoride Dimer na2f2  
740 Na2Cl2 Disodium dichloride na2cl2  
741 C2F2 difluoroacetylene c2f2  
742 C2Cl2 dichloroacetylene c2cl2  
743 C2Cl2+ dichloroacetylene cation c2cl2+  
744 ClNO2 Nitryl chloride clno2  
745 BrONO Bromine nitrite brono  
746 N2F2 (Z)-Difluorodiazene n2f2_z  
747 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
748 CF2O Carbonic difluoride f2co  
749 COFCl Carbonic chloride fluoride cofcl  
750 CCl2O Phosgene cl2co  
751 Cl2CS Thiophosgene cl2cs  
752 COBr2 Carbonic dibromide cobr2  
753 BF3- Borane, trifluoro- anion bf3-  
754 BClF2 Chlorodifluoroborane bclf2  
755 AlF2Cl Aluminum chloride difluoride alclf2  
756 AlFCl2 Aluminum dichloride fluoride alcl2f  
757 GaF3 Gallium trifluoride gaf3  
758 AlCl3 Aluminum trichloride alcl3  
759 GaCl3 Gallium trichloride gacl3  
760 BBr3 Boron tribromide bbr3  
761 AlBr3 Aluminum Bromide albr3  
762 ClO3 Chlorine trioxide clo3  
763 ClO3- chlorate anion clo3-  
764 BrO3- Bromate anion bro3-  
765 CF3 Trifluoromethyl radical cf3  
766 CCl3 Trichloromethyl radical ccl3  
767 CCl3- Trichloromethyl anion ccl3-  
768 CCl3+ Trichloromethyl cation ccl3+  
769 SiCl3 trichlorosilyl radical sicl3  
770 SiCl3+ trichlorosilyl cation sicl3+  
771 FOOF Perfluoroperoxide foof  
772 F2SO Thionyl Fluoride f2so  
773 FSSF Difluorodisulfane fssf  
774 S2F2 Thio-thionyl fluoride s2f2  
775 SOCl2 thionyl chloride socl2  
776 SeOCl2 selenium oxychloride seocl2  
777 NF3 Nitrogen trifluoride nf3  
778 NF3- Nitrogen trifluoride anion nf3-  
779 NF3+ Nitrogen trifluoride cation nf3+  
780 PF3 Phosphorus trifluoride pf3  
781 AsF3 Arsenic trifluoride asf3  
782 PCl3 Phosphorus trichloride pcl3  
783 SbF3 Antimony Trifluoride sbf3  
784 SbCl3 Antimony Trichloride sbcl3  
785 PBr3 Phosphorus tribromide pbr3  
786 AsBr3 Arsenic tribromide asbr3  
787 NI3 Nitrogen triiodide ni3  
788 PI3 Phosphorus triiodide pi3  
789 ClSSCl Disulfur dichloride s2cl2  
790 SF3 Sulfur trifluoride sf3  
791 BrF3 Bromine trifluoride brf3  
792 IF3 iodone trifluoride if3  
793 CHF3 Methane, trifluoro- chf3  
794 CHF2Cl difluorochloromethane chf2cl  
795 CHFCl2 fluorodichloromethane chfcl2  
796 CDCl3 trichloromethane-d cdcl3  
797 CHCl3 Chloroform chcl3  
798 SiHCl3 Trichlorosilane sihcl3  
799 CHF2I difluoroiodomethane chf2i  
800 CHFClI fluorochloroiodomethane chfcli  
801 CHCl2I dichloroiodomethane chcl2i  
802 CHClBr2 Methane, dibromochloro- chclbr2  
803 CHBr3 bromoform chbr3  
804 CHI3 Iodoform chi3  
805 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
806 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
807 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
808 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
809 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
810 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
811 C2H2Br2 1,1-dibromoethene c2h2br2  
812 CH2FCHO Fluoroacetaldehyde ch2fcho  
813 CH3COF Acetyl fluoride ch3cof  
814 CH2ClCHO chloroacetaldehyde ch2clcho  
815 CH3COCl Acetyl Chloride ch3cocl  
816 CH3CHF2 Ethane, 1,1-difluoro- ch3chf2  
817 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
818 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
819 CH2CFCH3 2-fluoropropene 2fpro  
820 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
821 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
822 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
823 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
824 CH3CHClCH3 Propane, 2-chloro- prcl2  
825 CH3CH2CH2Br n-propyl bromide prbr  
826 CH3CHBrCH3 i-propyl bromide iprbr  
827 C3H9O+ trimethyl oxonium cation c3h9o+  
828 C5H5 cyclopentadienyl radical c5h5  
829 C5H5- cylopentadienyl anion c5h5-  
830 C5H6 1,3-Cyclopentadiene c542927  
831 C5H6 1-Buten-3-yne, 2-methyl- c78808  
832 C5H6 3-Penten-1-yne, (E)- c2004695  
833 C5H6 3-Penten-1-yne, (Z)- c1574409  
834 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
835 C5H6 Cyclopropylacetylene c6746947  
836 C5H7 1,3-pentadienyl radical pdyl  
837 C5H7 cyclopentenyl radical cpyl  
838 C5H8 1,2-Butadiene, 3-methyl- c598254  
839 C5H8 1,2-Pentadiene c591957  
840 C5H8 1,3-Butadiene, 2-methyl- c78795  
841 C5H8 1,3-Pentadiene, (E)- c2004708  
842 C5H8 1,3-Pentadiene, (Z)- c1574410  
843 C5H8 1,4-Pentadiene c591935  
844 C5H8 1-pentyne a1pentyne  
845 C5H8 2,3-Pentadiene c591968  
846 C5H8 Cyclobutane, methylene- c1120565  
847 C5H8 Cyclopentene c142290  
848 CH3CCCH2CH3 2-Pentyne 2pentyne  
849 C5H10 1-Butene, 2-methyl- c563462  
850 C5H10 2-Butene, 2-methyl- c513359  
851 C5H10 2-Pentene, (E)- c646048  
852 C5H10 2-Pentene, (Z)- c627203  
853 C5H10 Cyclopentane c287923  
854 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
855 CH2CHCH2CH2CH3 1-pentene pentene  
856 C5H11 2-Methylbut-2-yl radical c4348350  
857 C5H12 Butane, 2-methyl- buta2  
858 C5H12 Pentane pentane  
859 C5H12 Propane, 2,2-dimethyl- neopentane  
860 Si(CH3)4 tetramethylsilane tms  
861 N2O3 Dinitrogen trioxide n2o3  
862 C3H2N2 Malononitrile c3h2n2  
863 C2H3N3 1H-1,2,4-Triazole c288880  
864 C3H4N2 1H-Pyrazole 1hpyraz  
865 C4H5N (E)-2-Butenenitrile c627269  
866 C4H5N (Z)-2-Butenenitrile c1190767  
867 C4H5N 2H-pyrrole pyrrole2  
868 C4H5N 3H-pyrrole pyrrole3  
869 C4H5N Cyclopropanecarbonitrile c5500210  
870 CH2CHCH2CN Allylcyanide ch2chch2cn  
871 C3H6N2 3-Aminopropionitrile c151188  
872 C5H8 Bicyclo[2.1.0]pentane c185944  
873 C5H8 Spiropentane c157404  
874 C4H9N Cyclobutylamine cbam  
875 C4H9N Pyrrolidine pyrrolidine  
876 C3H10N2 1,2-Diaminopropane diampr12  
877 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
878 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
879 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
880 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
881 NC4H12+ tetramethyl ammonium cation nc4h12+  
882 C3O2+ Carbon suboxide cation c3o2+  
883 B2O3 diboron trioxide b2o3  
884 CaCO3 Calcium Carbonate caco3  
885 PO4--- phosphate po4---  
886 SO4-- sulfate so4--  
887 HOONO2 peroxy nitric acid hoono2  
888 HSO4- bisulfate anion hso4-  
889 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
890 C3H2O2 Propiolic acid c3h2o2  
891 CHOCOOH oxo acetic acid oaa  
892 H2SO4 Sulfuric acid h2so4  
893 H2SeO4 Selenic acid h2seo4  
894 CH3C(O)OO acetyl peroxy radical ch3coo2  
895 CH3NO3 Methyl nitrate ch3no3  
896 H3PO4 Phosphoric Acid h3po4  
897 C4H4O Furan furan  
898 C4H4O+ Furan cation furan+  
899 C4H4S Thiophene furans  
900 C3H4O2 β–Propiolactone beta  
901 C3H4O2 2-Propenoic acid propenoic2  
902 C3H4O2 Methyl glyoxal megly  
903 C3H4O2 propanedial propanedial  
904 C3H4O2 propenalol propenalol  
905 HOCHCCHOH allenediol aldiol  
906 C2H4O3 1,2,3-trioxolane c2h4o3  
907 C2H4O3 trioxolane124 triox  
908 HOCH2COOH Hydroxyacetic acid hac  
909 CH2CHCONH2 Acrylamide c79061  
910 CH5N3S Hydrazinecarbothioamide c79196  
911 H2NCH2COOH Glycine glycine  
912 C4H6O cis-2-butenal butenal2c  
913 C4H6O Cyclobutanone cbutone  
914 C4H6O Furan, 2,3-dihydro- furan23h  
915 C4H6O Furan, 2,5-dihydro- furan25h  
916 CH2CHOCHCH2 Vinyl ether vinylether  
917 CHOCHCHCH3 2-Butenal butenal2  
918 C4H6S Thiophene, 2,3-dihydro- thiop23h  
919 C4H6S Thiophene, 2,5-dihydro- thiop25h  
920 C2H6N2O Urea, methyl- c598505  
921 C3H6O2 1,3-Dioxolane dioxolane  
922 CH3CH2COOH Propanoic Acid propanoic  
923 CH3COOCH3 methyl acetate aame  
924 CH3SSSCH3 dimethyl trisulfide c2h6s3  
925 C3H7NO dimethylformamide dmf  
926 C3H7NO Propanamide propanam  
927 C2H3OC2H5 Ethene, ethoxy- c109922  
928 C4H8O Cyclobutanol c2919235  
929 C4H8O Furan, tetrahydro- thf  
930 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
931 CH3COCH2CH3 2-Butanone buta2one  
932 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
933 CHOCH2CH2CH3 Butanal butanal  
934 C3H8O2 1,3-Propanediol c504632  
935 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
936 C3H8O2 Methane, dimethoxy- c109875  
937 C3H8O2 Propylene glycol c57556  
938 C3H8S2 1,3-Propanedithiol c109808  
939 C4H10O 1-Butanol butanol1  
940 C4H10O 1-Propanol, 2-methyl- c78831  
941 C4H10O 2-Butanol, (.+/-.)- butanol2  
942 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
943 C4H10O Ethoxy ethane etoet  
944 C4H10O Propane, 2-methoxy- c598538  
945 C4H10O+ 1-Butanol cation butanol1+  
946 C2H5SC2H5 Diethyl sulfide etset  
947 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
948 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
949 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
950 FNO3 Fluorine nitrate fno3  
951 ClONO2 Chlorine nitrate clono2  
952 TiCl4 Titanium tetrachloride ticl4  
953 ClO4- perchlorate anion clo4-  
954 BF4- tetrafluoroboron anion bf4-  
955 ClFO3 Perchloryl fluoride clfo3  
956 SO2F2 Sulfuryl fluoride so2f2  
957 SO2Cl2 Sulfuryl chloride so2cl2  
958 F3NO Nitrogen trifluoride oxide f3no  
959 F3PO Phosphoryl fluoride pf3o  
960 Cl3PO Phosphoryl chloride pcl3o  
961 CF4 Carbon tetrafluoride cf4  
962 CF3Cl Methane, chlorotrifluoro- cf3cl  
963 SiF4 Silicon tetrafluoride sif4  
964 CF2Cl2 difluorodichloromethane cf2cl2  
965 CFCl3 Trichloromonofluoromethane cfcl3  
966 GeF4 Germanium tetrafluoride gef4  
967 CCl4 Carbon tetrachloride ccl4  
968 CCl4+ Carbon tetrachloride cation ccl4+  
969 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
970 SiCl4 Silane, tetrachloro- sicl4  
971 CF3I trifluoroiodomethane cf3i  
972 CBrCl3 Methane, bromotrichloro- cbrcl3  
973 CBr2F2 Methane, dibromodifluoro- cbr2f2  
974 GeCl4 Germanium Tetrachloride gecl4  
975 CCl3I trichloroiodomethane ccl3i  
976 CFClBrI fluorochlorobromoiodomethane cfclbri  
977 CF2I2 difluorodiiodomethane cf2i2  
978 CCl2I2 dichlorodiiodomethane ccl2i2  
979 CBr3I tribromoiododmethane cbr3i  
980 GeBr4 Germanium tetrabromide gebr4  
981 CI4 tetraiodomethane ci4  
982 SiI4 silicon tetraiodide sii4  
983 SCl4 Sulfur tetrachloride scl4  
984 C2HF3 Trifluoroethylene c2hf3  
985 C2HF3+ Trifluoroethylene cation c2hf3+  
986 CHClCCl2 Trichloroethylene chclccl2  
987 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
988 HClO4 perchloric acid hclo4  
989 HSO3F Fluorosulfonic acid hso3f  
990 CF3OH trifluoromethanol cf3oh  
991 CHClCCHCl 1,3-dichloroallene chclcchcl  
992 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
993 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
994 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
995 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
996 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
997 SiCl3CH3 methyltrichlorosilane sicl3ch3  
998 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
999 NH3BCl3 Amminetrichloroboron nh3bcl3  
1000 C3H5ClO Oxirane, (chloromethyl)- c106898  
1001 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
1002 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
1003 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
1004 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
1005 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
1006 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
1007 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
1008 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
1009 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
1010 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
1011 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
1012 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
1013 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
1014 C4H9F 1-fluorobutane butaf1  
1015 CH3CHFCH2CH3 2-fluorobutane butaf2  
1016 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
1017 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
1018 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
1019 XeF4 Xenon tetrafluoride xef4  
1020 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
1021 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
1022 C6H4 Benzyne benzyne  
1023 C6H5 phenyl phenyl  
1024 C6H5- phenyl anion phenyl-  
1025 C6H6 2,4-Hexadiyne hexadiyne  
1026 C6H6 3,4-Dimethylenecyclobutene cb34m  
1027 C6H6 Benzene benzene  
1028 C6H6 Trimethylenecycopropane tmcp  
1029 C6H6+ Benzene cation c6h6+  
1030 C6H8 (E)-hexa-1,3,5-triene c821078  
1031 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
1032 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
1033 C6H8 1,3-Cyclohexadiene cyhexadiene13  
1034 C6H8 1,4-Cyclohexadiene cyhexadiene14  
1035 C6H8 3-Methylenecyclopentene c930267  
1036 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
1037 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
1038 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
1039 C6H10 1,3-Hexadiene, (E)- hexdi13e  
1040 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
1041 C6H10 1,4-Hexadiene, (E)- hexdi14t  
1042 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
1043 C6H10 1-Butyne, 3,3-dimethyl- c917920  
1044 C6H10 1-Hexyne hexyne1  
1045 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
1046 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
1047 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
1048 C6H10 2-Hexyne c764352  
1049 C6H10 cyclohexene cyclohexene  
1050 C6H10 Cyclopentene, 1-methyl- c693890  
1051 C6H10 Cyclopentene, 3-methyl- c1120623  
1052 C6H10 Cyclopentene, 4-methyl- c1759815  
1053 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
1054 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
1055 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
1056 C6H12 (E)-2-Hexene e2hexene  
1057 C6H12 (E)-3-methylpent-2-ene c616126  
1058 C6H12 (E)-hex-3-ene e3hexene  
1059 C6H12 (Z)-3-methylpent-2-ene c922623  
1060 C6H12 (Z)-hex-2-ene z2hexene  
1061 C6H12 (Z)-hex-3-ene z3hexene  
1062 C6H12 2,3-dimethyl-but-2-ene tmeet  
1063 C6H12 3-methylenepentane c760214  
1064 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
1065 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
1066 C6H12 Cyclohexane cyclohexane  
1067 C6H12 Cyclopentane, methyl- c96377  
1068 C6H12 Ethylcyclobutane c4806615  
1069 C6H14 Butane, 2,2-dimethyl- buta22  
1070 C6H14 Butane, 2,3-dimethyl- buta23  
1071 C6H14 Hexane hexane  
1072 C6H14 Pentane, 2-methyl- penta2  
1073 C6H14 Pentane, 3-methyl- penta3  
1074 C4N2 2-Butynedinitrile c4n2  
1075 C2H2N4 sym-tetrazine ttz  
1076 C3H3N3 1,3,5-Triazine triazine135  
1077 CH3N5 5-Aminotetrazole c4418615  
1078 C4H4N2 1,3-Diazine diazine13  
1079 C4H4N2 Pyrazine pyrazine  
1080 C4H4N2 Pyridazine pyridazine  
1081 C4H4N2 Succinonitrile c110612  
1082 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
1083 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
1084 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
1085 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
1086 C5H5N E-2,4-pentadienenitrile bdcn  
1087 C5H5N Pyridine pyridine  
1088 B3N3H6 borazine borazine  
1089 C6H6 Fulvene fulvene  
1090 C4H6N2 1H-Imidazole, 2-methyl- c693981  
1091 C5H7N (E)-2-Pentenenitrile c26294984  
1092 C5H7N (E)-3-Pentenenitrile c16529661  
1093 C5H7N (Z)-2-Pentenenitrile c25899507  
1094 C5H7N 1H-Pyrrole, 1-methyl- c96548  
1095 C5H7N Cyclobutanecarbonitrile c4426113  
1096 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
1097 C5H9N Butanenitrile, 2-methyl- c18936179  
1098 C5H9N Pentanenitrile c110598  
1099 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
1100 C6H10 Bicyclo[3.1.0]hexane c285585  
1101 C5H11N Cyclopentanamine cypentam  
1102 C5H11N Piperidine piper  
1103 C4H12N2 1,2-Butanediamine c4426486  
1104 C4H12N2 2-Methyl-1,2-propanediamine c811938  
1105 Li2CO3 Lithium Carbonate li2co3  
1106 Na2CO3 Sodium Carbonate na2co3  
1107 C2O4-- oxalate anion c2o4  
1108 C2H3NO3 Oxamic acid oxamic  
1109 C4H4O2 2(5H)-Furanone furanone  
1110 C4H4O2 2-Oxetanone, 4-methylene- c674828  
1111 C2H4N2O2 Oxalamide oxalamide  
1112 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
1113 C3H4S3 1,3-Dithiolane-2-thione c822388  
1114 C2H4O4 Formic acid dimer fadimer  
1115 C4H5NO 3-Methylisoxazole isox3m  
1116 C4H5NO Isoxazole, 5-methyl- c5765446  
1117 C4H5NS 4-Methylthiazole c693958  
1118 C5H6O 2-methylfuran furan2m  
1119 C5H6O 3-Methylfuran furan3m  
1120 C5H6S Thiophene, 2-methyl- c554143  
1121 C5H6S Thiophene, 3-methyl- c616444  
1122 C4H6O2 2,3-Butanedione c431038  
1123 C4H6O2 2-Propenoic acid, methyl ester c96333  
1124 C4H6O2 Crotonic Acid crot  
1125 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
1126 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
1127 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
1128 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
1129 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
1130 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
1131 C4H6OS Vinyl sulfoxide c1115157  
1132 CH6N4S Carbonothioic dihydrazide thiacarb  
1133 C2H6N2O2 (E)-Azodioxymethane c37765154  
1134 C2H6N2O2 Dimethylnitroamine c4164287  
1135 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
1136 C2H6O3S Sulfurous acid, dimethyl ester c616422  
1137 C4H7NO 2-Pyrrolidinone c616455  
1138 C4H7NO Ethoxyacetonitrile etoaccn  
1139 C4H7NO Methacrylamide c79390  
1140 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
1141 HCONH2CN2H4 formamide aminomethanimine dimer d13  
1142 C3H7ONO Propyl nitrite prono  
1143 CH3CH(CH3)ONO Isopropyl nitrite c541424  
1144 CH3CH(NH2)COOH Alanine alanine  
1145 CH3NHCH2COOH Sarcosine sarcosine  
1146 NH2CH2CH2COOH β–alanine betaalanine  
1147 NH2COOC2H5 Urethane urethane  
1148 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
1149 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
1150 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
1151 NH2CONHC2H5 Urea, ethyl- c625525  
1152 C4H8O2 1,3-Dioxane dioxan13  
1153 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
1154 C4H8O2 1,4-Dioxane dioxan14  
1155 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
1156 C4H8OS s-Ethyl thioacetate c625605  
1157 C3H8O3 1,2,3-Propanetriol glycerin  
1158 C3H8O2S (Methylsulfonyl)ethane c594434  
1159 C4H9NO Butanamide c541355  
1160 C4H9NO Propanamide, 2-methyl- c563837  
1161 C5H10O 2-Butanone, 3-methyl- c563804  
1162 C5H10O 2H-Pyran, tetrahydro- c142687  
1163 C5H10O 2-Pentanone mpk  
1164 C5H10O Cyclopentanol c96413  
1165 C5H10O Oxetane, 3,3-dimethyl- c6921353  
1166 C5H10O Pentanal pal  
1167 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
1168 C5H10S 3-Ethylthio-1-propene c5296628  
1169 C5H10S Cyclopentanethiol c1679078  
1170 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
1171 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
1172 C4H10O2 1,1-Dimethoxyethane c534156  
1173 C4H10O2 1,3-Butanediol budiol13  
1174 C4H10O2 1,4-Butanediol budiol14  
1175 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
1176 C4H10OS Diethyl sulfoxide c70291  
1177 C4H10S2 1,4-Butanedithiol budisl14  
1178 C4H11NO Diethylhydroxylamine c3710847  
1179 C5H12O 1-Butanol, 2-methyl- c137326  
1180 C5H12O 1-Butanol, 3-methyl- c123513  
1181 C5H12O 1-Pentanol pentanol1  
1182 C5H12O 2-Butanol, 3-methyl- c598754  
1183 C5H12O 2-Pentanol peol2  
1184 C5H12O 3-Pentanol pentan3ol  
1185 C5H12O Butane, 1-methoxy- meobu  
1186 C5H12O Propane, 1-ethoxy- proet  
1187 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1188 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1189 C5H12S 1-Butanethiol, 3-methyl- c541311  
1190 C5H12S 1-Pentanethiol c110667  
1191 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1192 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1193 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1194 C5H12S Butane, 1-(methylthio)- c628295  
1195 C5H12S Ethyl propyl sulfide c4110503  
1196 C5H12S Propane, 2-(ethylthio)- c5145993  
1197 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1198 CF3CN Acetonitrile, trifluoro- cf3cn  
1199 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1200 B2F4 Diboron tetrafluoride b2f4  
1201 B2Cl4 Diboron tetrachloride b2cl4  
1202 C2F4 Tetrafluoroethylene c2f4  
1203 C2F4+ Tetrafluoroethylene cation c2f4+  
1204 C2FCl3 fluorotrichloroethene c2fcl3  
1205 C2Cl4 Tetrachloroethylene c2cl4  
1206 PF5 Phosphorus pentafluoride pf5  
1207 AsF5 Arsenic pentafluoride asf5  
1208 PCl5 Phosphorus pentachloride pcl5  
1209 SF5 Sulfur pentafluoride sf5  
1210 SbCl5 Antimony pentachloride sbcl5  
1211 BrF5 bromine pentafluoride brf5  
1212 ClF5 chlorinepentafluoride clf5  
1213 IF5 pentafluoroiodine if5  
1214 CF3CHO trifluoroacetaldehyde cf3cho  
1215 CCl3CHO trichloroacetaldehyde ccl3cho  
1216 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1217 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1218 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1219 CF3COOH trifluoroacetic acid cf3cooh  
1220 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1221 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1222 C4H8Cl2 1,4-Dichlorobutane c110565  
1223 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1224 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1225 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1226 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1227 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1228 C5H11Cl Pentane, 1-chloro- pencl1  
1229 C6H5CH2 benzyl radical benzyl  
1230 C6H5CH3 toluene toluene  
1231 C7H8 cycloheptatriene cht  
1232 C7H8 Norbornadiene norbor  
1233 C7H8 Quadricyclane qucy  
1234 C7H12 Norbornane nor  
1235 C7H14 cycloheptane c7h14  
1236 C7H16 2-methylhexane 2mhex  
1237 C7H16 3-methylhexane hex3m  
1238 C7H16 heptane heptane  
1239 C6H7N 2-Methylpyridine mp  
1240 C6H5NH2 aniline aniline  
1241 C6H13N 2-Methylpiperidine pip2m  
1242 C6H13N cyclohexanamine cham  
1243 C6H15N triethylamine tea  
1244 N2O5 Dinitrogen pentoxide n2o5  
1245 C4H2O3 Maleic Anhydride malan  
1246 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1247 C5H4O2 furfural furfural  
1248 C6H5O phenoxy radical phenoxy  
1249 C5H5NO 2(1H)-Pyridinone c72762006  
1250 C5H5NO 2(3H)-Pyridinone c9000048  
1251 C5H5NO 2(5H)-Pyridinone c9000037  
1252 C5H5NO 2-Pyridinol c109104  
1253 C5H5NO 3(2H)-Pyridinone c9000004  
1254 C5H5NO 3(4H)-Pyridinone c9000026  
1255 C5H5NO 3(6H)-Pyridinone c9000015  
1256 C5H5NO 3-Pyridinol c109002  
1257 C5H5NO 4(1H)-Pryidinone c9000060  
1258 C5H5NO 4(3H)-Pryidinone c9000059  
1259 C5H5NO 4-Pyridinol c626642  
1260 C6H5OH phenol phenol  
1261 C6H6O 2,4-Cyclohexadienone c24599573  
1262 C6H5SH Benzenethiol phsh  
1263 HO2CCHNH2CH2OH Serine serine  
1264 C4H8O2S Sulfolane sulfolane  
1265 CH(C2H3)3 trivinyl methane tvm  
1266 C6H10O cyclohexanone chexo  
1267 C6H12O hexanal c6h12o  
1268 C3H7OC3H7 di-n-propyl ether propr  
1269 CF3COCl trifluoroacetyl chloride cf3cocl  
1270 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1271 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1272 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1273 CCl3CHCl2 pentachloroethane ccl3chcl2  
1274 C6H5F Fluorobenzene bzf  
1275 C6H5Cl chlorobenzene bzcl  
1276 C6H5Br bromobenzene bzbr  
1277 C8H6 Calicene calicene  
1278 C6H5CCH phenylacetylene phac  
1279 C8H6 benzocyclobutadiene bcbd  
1280 C8H6 Pentalene pentalene  
1281 C6H5CHCH2 Styrene styrene  
1282 C8H8 cubane cubane  
1283 C8H8 cyclooctatetraene cot  
1284 C6H5CH2CH3 Ethylbenzene etbz  
1285 CH3C6H4CH3 meta-xylene mxylene  
1286 CH3C6H4CH3 paraxylene pxylene  
1287 C8H16 cyclooctane cyclooct  
1288 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1289 C8H18 Octane c8h18  
1290 C6H5CN phenyl cyanide phcn  
1291 C6H12N2 Triethylenediamine ted  
1292 C4O4-- squarate dianion c4o4--  
1293 S8 Octasulfur s8  
1294 C6H4O2 parabenzoquinone pbq  
1295 C4H4N2O2 Uracil uracil  
1296 C6H5OCH3 Anisole anisole  
1297 C6H12O2 Methyl pivalate c598981  
1298 C6H12O2 Hexanoic acid hexa  
1299 C4F4 tetrafluorcyclobutadiene c4f4  
1300 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1301 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1302 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1303 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1304 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1305 C2F6 hexafluoroethane c2f6  
1306 IF7 Iodine heptafluoride if7  
1307 C6H4F2 metadifluorobenzene mdfb  
1308 C6H4F2 orthodifluorobenzene odfb  
1309 C6H4F2 1,4-difluorobenzene pdfb  
1310 C6H4Cl2 1,2-dichlorobenzene dcb12  
1311 C9H8 Indene indene  
1312 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1313 C9H12 n-propyl benzene prbz  
1314 C5H4N4 purine purine  
1315 C8H7N Indole indole  
1316 C3H3N3O3 cyanuric acid cyanuric  
1317 C6H5NO2 Nitrobenzene c6h5no2  
1318 C6H5COOH benzoic acid benzo  
1319 CH3COC6H5 acetophenone acph  
1320 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1321 C6H3F3 Benzene trifluoride 123 bzf3a  
1322 C10H16 adamantane adamantane  
1323 C6N4 Tetracyanoethylene tcne  
1324 C6N4- tetracyanoethylene anion tcne-  
1325 C10H22 Decane decane  
1326 C4F6 perfluorobutadiene c4f6  
1327 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1328 C3F8 perfluoropropane c3f8  
1329 Fe(CO)5 Iron pentacarbonyl ipc  
1330 Fe(C5H5)2 ferrocene fecp2  
1331 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1332 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1333 C12H8 Acenaphthylene acenaph  
1334 C12H10 biphenyl biphenyl  
1335 C12H10 Heptalene heptalene  
1336 C6H12O6 Inositol inositol  
1337 C6F6 hexafluorobenzene c6f6  
1338 C13H10 Fluorene fluorene  
1339 C14H10 Anthracene anth  
1340 C14H10 Phenanthrene phenanthrene  
1341 C14H14 Bibenzyl bibenzyl  
1342 C12H10N2 azobenzene azobenzene  
1343 C6H5COC6H5 benzophenone benzophenone  
1344 C16H10 Pyrene pyrene  
1345 C18H12 Tetracene tetracene  
1346 C19H16 Triphenylmethane tpm  
1347 C24H12 Coronene coronene  
1348 C60 Buckminsterfullerene c60