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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 B2PLYP=FULL /3-21G*

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H2 Hydrogen diatomic 1ΣgD∞h
4 H2- hydrogen diatomic anion 2Σu+D∞h
5 H2+ Hydrogen cation 2Σg+D∞h
6 He Helium atom 1SKh
7 He Helium atom   
8 He+ Helium atom cation 2SKh
9 HeH+ Helium hydride cation 1ΣC∞v
10 He2+ helium diatomic cation 2ΣuD∞h
11 Li- Lithium atom anion 1SKh
12 K Potassium atom 2SKh
13 LiH+ lithium hydride cation 2ΣC∞v
14 KH Potassium hydride 1ΣC∞v
15 BeH beryllium monohydride 2ΣC∞v
16 MgH magnesium monohydride 2ΣC∞v
17 TiH Titanium monohydride 4ΦC∞v
18 ZnH+ Zinc, protonated   
19 BeH2+ Beryllium dihydride cation   
20 MgH2 magnesium dihydride 1ΣgD∞h
21 Al Aluminum atom 2PKh
22 Al- Aluminum atom anion 3PKh
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 2DKh
45 Si Silicon atom 3PKh
46 Si Silicon atom 1SKh
47 Si- Silicon atom anion 4SKh
48 Ge Germanium atom 3PKh
49 Ge- Germanium anion 4SKh
50 Ge+ Germanium cation 2PKh
51 Sn Tin atom   
52 Sn+ Tin cation   
53 CH Methylidyne 2Π1/2C∞v
54 SiH Silylidyne 2ΠC∞v
55 SiH+ silicon monohydride cation 1ΣC∞v
56 GeH germylidene 2ΠC∞v
57 GeH+ Germaniun monohyrdide cation 1ΣC∞v
58 CH2 Methylene 3B1C2v
59 CH2 Methylene 3ΣGD∞h
60 CH2 Methylene 1A1C2v
61 CH2- methylene anion 2B1C2v
62 CH2+ methylene cation 2A1C2v
63 CH2+ methylene cation 2ΠD∞h
64 GeH2 germylene 1A1C2v
65 CH3 Methyl radical 2A1D3h
66 CH3- methyl anion 1A1C3v
67 CH3+ methyl cation 1A1'D3h
68 SiH3 Silyl radical 2A1C3v
69 SiH3+ Silyl cation 1A1'D3h
70 GeH3 Germyl radical 2A1C3v
71 GeH3+ germyl cation 1A1'D3h
72 CH4 Methane 1A1Td
73 CH4- Methane anion 2A1Td
74 CH4- Methane anion 2A1C3v
75 SiH2D2 silane-d2   
76 SiH4 Silane 1A1Td
77 GeH4 Germane 1A1Td
78 SnH4 Stannane   
79 SiH5+ Silane, protonated   
80 N Nitrogen atom 4SKh
81 P Phosphorus atom 4SKh
82 V Vanadium atom 4FKh
83 V+ Vanadium atom cation 5DKh
84 As Arsenic atomic 4SKh
85 As- Arsenic anion 3PKh
86 As+ Arsenic cation 3PKh
87 Sb Antimony atom   
88 PH phosphorus monohydride 3Σ-C∞v
89 AsH Arsenic monohydride 3ΣC∞v
90 SbH Antimony monohydride   
91 NH2 Amino radical 2B1C2v
92 NH2+ Amino cation 3B1C2v
93 NH2+ Amino cation 1A1C2v
94 NH3 Ammonia 1A1C3v
95 NH3- Ammonia anion 2A1C3v
96 NH3+ ammonia cation 2A2"D3h
97 PH3 Phosphine 1A1C3v
98 PH3+ Phosphine cation 2A1C3v
99 AsH3 Arsine 1A1C3v
100 AsH3+ Arsine cation 2A1C3v
101 SbH3 Stibine   
102 AsH4+ Arsonium   
103 NH4 Ammonium radical   
104 NH4+ ammonium cation 1A1Td
105 PH4 Phosphoranyl radical   
106 PH4+ phosphonium cation   
107 O Oxygen atom 3SKh
108 S Sulfur atom 3PKh
109 S Sulfur atom   
110 S- Sulfur atom anion 2PKh
111 S+ Sulfur atom cation 4SKh
112 Se Selenium atom 3PKh
113 Se- Selenium atom anion 2PKh
114 Se+ Selenium atom cation 4SKh
115 Te Tellurium atom   
116 Te+ Tellurium atom cation   
117 OH Hydroxyl radical 2ΠC∞v
118 OH- hydroxide anion 1ΣC∞v
119 OH+ hydoxyl cation 3ΣC∞v
120 HS Mercapto radical 2ΠC∞v
121 HS- mercapto anion 1ΣC∞v
122 HS+ sulfur monohydride cation 3ΣC∞v
123 CrH Chromium hydride 6ΣC∞v
124 CrH+ Chromium hydride cation 5ΣC∞v
125 HSe Selenium monohydride 2ΠC∞v
126 HSe- selenium monohydride anion 1ΣC∞v
127 HSe+ selenium monohydride cation 3ΣC∞v
128 TeH Telluryl radical   
129 H2O Water 1A1C2v
130 H2O- water anion 2A1C2v
131 H2O- water anion 2A'Cs
132 H2O+ water cation 2B1C2v
133 HDO Water-d1 1A1C2v
134 H2S Hydrogen sulfide 1A1C2v
135 H2S+ Hydrogen sulfide cation 2B1C2v
136 H2Se Hydrogen selenide 1A1C2v
137 H2Se+ Hydrogen selenide cation 2B1C2v
138 H2Te Hydrogen Telluride   
139 H3O+ hydronium cation 1A1C3v
140 H3S+ Sulfonium cation 1A1C3v
141 H3Se+ Hydrogen Selenide, protonated 1A1C3v
142 F Fluorine atom 2PKh
143 F- Fluorine atom anion 1SKh
144 F+ Fluorine atom cation 3SKh
145 F+ Fluorine atom cation 1DKh
146 Cl Chlorine atom 2PKh
147 Cl- Chlorine atom anion 1SKh
148 Cl+ Chlorine atom cation 3PKh
149 Cl+ Chlorine atom cation 1DKh
150 Br Bromine atom 2PKh
151 Br- Bromine atom anion 1SKh
152 Br+ Bromine atom cation 3PKh
153 HF Hydrogen fluoride 1ΣC∞v
154 HF- hydrogen fluoride anion 2ΣC∞v
155 HF+ hydrogen fluoride cation 2ΠC∞v
156 HCl Hydrogen chloride 1ΣC∞v
157 HCl- hydrogen chloride anion 2ΣC∞v
158 HCl+ hydrogen chloride cation 2ΠC∞v
159 HBr hydrogen bromide 1ΣC∞v
160 HBr- hydrogen bromide anion 2ΣC∞v
161 HBr+ hydrogen bromide cation 2ΠC∞v
162 H2Cl+ dihydrogen monochloride cation 1A1C2v
163 H2Br+ protonated hydrogen bromide 2A1C2v
164 Ne Neon atom 1SKh
165 Ne Neon atom   
166 Kr Krypton atom 1SKh
167 Kr+ Krypton cation 2PKh
168 Xe Xenon atom 1SKh
169 HeLi+ Helium Lithium cation   
170 NeH neon hydrogen 2ΣC∞v
171 ArH+ Argon hydride cation 1ΣC∞v
172 KrH+ Protonated Krypton 1ΣC∞v
173 XeH+ Xenon, protonated 1ΣC∞v
174 H2Ar H2 Ar dimer 1ΣC∞v
175 NaLi lithium sodium 1ΣC∞v
176 Na2 Sodium diatomic 1ΣgD∞h
177 Na2- sodium diatomic anion 2ΣuD∞h
178 Na2+ sodium diatomic cation 2ΣgD∞h
179 NaK+ Sodium Potassium diatomic cation 1
180 Be2 Beryllium diatomic 1ΣgD∞h
181 BeMg Beryllium Magnesium 1ΣC∞v
182 LiB Lithium boride 3ΠC∞v
183 LiAl Lithium Aluminum   
184 NaAl Sodium aluminum 1ΣC∞v
185 BeB Beryllium monoboride 2ΠC∞v
186 B2 Boron diatomic 3ΣgD∞h
187 B2 Boron diatomic 1ΣgD∞h
188 B2 Boron diatomic 5ΣuD∞h
189 B2+ Boron diatomic cation 2ΠD∞h
190 BAl Boron Aluminum 3ΣC∞v
191 BGa Boron Gallium 3ΣC∞v
192 AlGa Aluminum Gallium 3ΣC∞v
193 AlGa Aluminum Gallium 1ΣC∞v
194 Ga2 Gallium diatomic 3Piu 
195 HBBH Diborane(2) 3ΣGD∞h
196 B2H4 Diborane(4) D2d 1A1D2d
197 HBHHBH Diborane(4) C2V 1A1C2v
198 B2H6 Diborane 1AgD2h
199 B2H6+ Diborane cation   
200 Al2H6 dialane 1AGD2h
201 Ga2H6 digallane 1AGD2h
202 BeC Beryllium Carbide 3Σ-C∞v
203 BeC Beryllium Carbide   
204 CaC Calcium monocarbide   
205 AlC Aluminum carbide 4ΣC∞v
206 BSi Boron silicide 4ΣC∞v
207 BSi Boron silicide 2ΣC∞v
208 C2 Carbon diatomic 1Σg+D∞h
209 C2 Carbon diatomic 3Σg- 
210 C2+ carbon diatomic cation 4ΣgD∞h
211 SiC silicon monocarbide 3ΣC∞v
212 SiC silicon monocarbide 1ΣC∞v
213 GeC Germanium monocarbide 1ΣC∞v
214 SiGe Silicon Germanium   
215 C2H Ethynyl radical 2ΣC∞v
216 C2H- Ethynyl anion 1ΣC∞v
217 C2H2 Acetylene 1ΣgD∞h
218 C2H2+ acetylene cation 2ΠuD∞h
219 C2H2+ acetylene cation   
220 H2CC- vinylidene anion   
221 HCCH- acetylene anion   
222 HCCH- acetylene anion   
223 Si2H2 disilyne   
224 Si2H2 disilyne   
225 Si2H2 disilyne   
226 Si2H2 disilyne   
227 CH3Li methyl lithium 1A1C3v
228 CH2BH methyleneborane 1A1C2v
229 C2H3 vinyl 2A'Cs
230 C2H3- vinyl anion 1A'Cs
231 C2H3+ vinyl cation 1A1C2V bridging H
232 C2H3+ vinyl cation 1A1C2V HCCH2
233 C2H4 Ethylene 1AgD2h
234 C2H4- Ethylene anion 2AgC2h
235 C2H4+ Ethylene cation 2B3D2
236 Si2H4 Disilene   
237 Si2H4 Disilene   
238 Si2H4 Disilene   
239 CH3BH2 methylborane 1A'Cs
240 C2H5 Ethyl radical 2A'Cs
241 C2H6 Ethane 1A1gD3d
242 Si2H6 disilane 1EuD3d
243 LiN Lithium Nitride 3ΣC∞v
244 LiP Lithium monophosphide   
245 LiP Lithium monophosphide   
246 BeN+ Beryllium mononitride cation 3ΣC∞v
247 BeN+ Beryllium mononitride cation 1ΣC∞v
248 MgN Magnesium Nitride   
249 MgN Magnesium Nitride   
250 BP Boron monophosphide 3ΠC∞v
251 BP Boron monophosphide 1ΣC∞v
252 AlP Aluminum monophosphide 3ΣC∞v
253 AlP Aluminum monophosphide 3ΠC∞v
254 AlP Aluminum monophosphide 1ΣC∞v
255 GaP Gallium monophosphide 3ΣC∞v
256 GaP Gallium monophosphide 1ΣC∞v
257 GaAs Gallium arsenide 3Π 
258 GaAs Gallium arsenide 1Σ 
259 BN boron nitride 3ΠC∞v
260 BN boron nitride 1ΣC∞v
261 CN Cyano radical 2ΣC∞v
262 CN- cyanide anion 1ΣC∞v
263 SiP Silicon monophosphide 2ΠC∞v
264 N2 Nitrogen diatomic 1ΣgD∞h
265 N2 Nitrogen diatomic   
266 N2- nitrogen diatomic anion 2ΠgD∞h
267 N2+ diatomic nitrogen cation 2ΣgD∞h
268 PN Phosphorus mononitride 1ΣC∞v
269 P2 Phosphorus diatomic 1ΣgD∞h
270 HCN Hydrogen cyanide 1ΣC∞v
271 HCN+ hydrogen cyanide cation 2ΠC∞v
272 HNC+ hydrogen isocyanide cation   
273 HCP+ Phosphaethyne cation   
274 NNH+ Dinitrogen monohydride cation 1ΣC∞v
275 LiNH2 lithium amide   
276 HBNH Boranimine 1ΣC∞v
277 H2NN Isodiazene   
278 N2H2 (E)-diazene 1AgC2h
279 N2H2 (Z)-Diazene 1A1C2v
280 N2H2+ trans-diazene cation 2AGC2h
281 CH2NH Methanimine 1A'Cs
282 CH2NH+ Methanimine cation   
283 CHNH2 aminomethylene   
284 CHNH2+ Aminocarbene cation   
285 CH2PH Phosphaethene 1A'Cs
286 BH2NH2 Boranamine   
287 CH2NH2+ methyleneamine cation 1A1C2v
288 N2H4 Hydrazine 1AC2
289 N2H4+ hydrazine cation 2AGC2h
290 CH3NH2 methyl amine 1A'Cs
291 CH3NH2+ methyl amine cation 2A'Cs
292 SiH3NH2 Silane, amino   
293 N2H5+ protonated hydrazine 1A'Cs
294 BH3PH3 borane phosphine   
295 BH3NH3 borane ammonia 1A1C3v
296 CH3NH3 methyl ammonium radical 2A1C3v
297 CH3PH3+ methyl phosphine, protonated 1A1C3v
298 NH3NH3 Ammonia Dimer 1AgC2h
299 NH3NH3 Ammonia Dimer 1A'Cs
300 N2H7+ ammonia ammonium dimer   
301 LiO lithium oxide 2ΣC∞v
302 LiS Lithium monosulfide 2ΠC∞v
303 LiS+ Lithium sulfide cation 3ΣC∞v
304 NaO sodium monoxide 2ΣC∞v
305 KO Potassium monoxide 2ΣC∞v
306 KO+ Potassium monoxide cation 3ΣC∞v
307 NaS Sodium sulfide 2ΠC∞v
308 LiSe Lithium monoselenide   
309 CaO Calcium monoxide 1ΣC∞v
310 CaS Calcium sulfide 1ΣC∞v
311 BO boron monoxide 2ΣC∞v
312 ScO Scandium monoxide 2ΣC∞v
313 GaO Gallium monoxide 2ΣC∞v
314 GaS Gallium monosulfide   
315 CO Carbon monoxide 1ΣC∞v
316 CO- carbon monoxide anion 2ΠC∞v
317 CO+ carbon monoxide cation 2ΣC∞v
318 SiO Silicon monoxide 1ΣC∞v
319 SiS silicon monosulfide 1ΣC∞v
320 TiO Titanium monoxide 3ΔC∞v
321 CSe Carbon monoselenide 1ΣC∞v
322 GeO Germanium monoxide 1ΣC∞v
323 GeO+ Germanium monoxide cation 2ΣC∞v
324 GeS Germanium monosulfide 1ΣC∞v
325 SiSe Silicon Monoselenide   
326 SiSe+ Silicon Monoselenide cation   
327 GeSe Germanium monoselenide   
328 NO Nitric oxide 2ΠC∞v
329 NO- nitric oxide anion 3ΣC∞v
330 NO+ nitric oxide cation 1ΣC∞v
331 NS Mononitrogen monosulfide 2ΠC∞v
332 PO Phosphorus monoxide 2ΠC∞v
333 PS phosphorus sulfide 2ΣC∞v
334 VO Vanadium monoxide 4Σ- 
335 NSe Nitrogen monoselenide 2ΠC∞v
336 AsS Arsenic monosulfide 2ΠC∞v
337 PSe Phosphorus monoselenide 2ΠC∞v
338 AsSe Arsenic monoselenide 2ΠC∞v
339 O2 Oxygen diatomic 3ΣgD∞h
340 O2- oxygen diatomic anion 2ΠD∞h
341 O2-- dioxygen dianion   
342 O2+ diatomic oxygen cation 2ΠgD∞h
343 SO Sulfur monoxide 3ΣC∞v
344 SO Sulfur monoxide 1ΣC∞v
345 SO+ sulfur monoxide cation 2ΠC∞v
346 S2 Sulfur diatomic 3ΣgD∞h
347 SeO Selenium monoxide 3ΣC∞v
348 TeO Tellurium monoxide   
349 Se2 Selenium diatomic 3ΣgD∞h
350 Te2 Tellurium diatomic   
351 LiOH lithium hydroxide 1ΣC∞v
352 KOH Potassium hydroxide 1ΣC∞v
353 BeOH beryllium monohydroxide 2A'Cs
354 BeOH beryllium monohydroxide 2ΣC∞v
355 HBO Boron hydride oxide 1ΣC∞v
356 HBS hydrogen boron sulfide 1ΣC∞v
357 COH Hydroxymethylidyne   
358 COH+ Carbon Monoxide, protonated 1ΣC∞v
359 HCO Formyl radical 2A'Cs
360 HCO- formyl anion 1A'Cs
361 HCO+ Formyl cation 1ΣC∞v
362 HNO Nitrosyl hydride 1A'Cs
363 HNO+ Nitrosyl hydride cation 2A'Cs
364 NOH Hydroxyimidogen 3A"Cs
365 NOH+ O-protonated nitric oxide 2A'Cs
366 HO2 Hydroperoxy radical 2A"Cs
367 HO2+ Hydroperoxy cation 3A"Cs
368 HSO+ Sulfur Monoxide, S-protonated   
369 SOH Sulfur Hydroxide   
370 SOH+ Sulfur Monoxide, protonated   
371 H2CO Formaldehyde 1A1C2v
372 H2CO- formaldehyde anion 2A'Cs
373 H2CO- formaldehyde anion   
374 H2CO+ formaldehyde cation 2B2C2v
375 H2CS Thioformaldehyde 1A1C2v
376 H2CS- thioformaldehyde anion   
377 H2CS- thioformaldehyde anion   
378 H2CS+ thioformaldehyde cation 2B2C2v
379 H2CSe Selenoformaldehyde   
380 H2NO nitroxide 2B1C2v
381 H2NO nitroxide 2A'Cs
382 H2O2 Hydrogen peroxide 1AC2
383 H2O2 Hydrogen peroxide 1AgC2h
384 H2OO water oxide   
385 HOSH hydrogen thioperoxide   
386 H2S2 Disulfane 1AC2
387 H2S2+ hydrogen disulfide cation 2BgC2h
388 H2Se2 hydrogen diselenide   
389 CH2OH Hydroxymethyl radical 2AC1
390 CH2OH+ hydroxymethyl cation 1A'Cs
391 CH3O- methoxy anion 1A1C3v
392 CH3O+ Methoxy cation 3A1C3v
393 H2CSH+ Thioformaldehyde, protonated 1A'Cs
394 NH2OH hydroxylamine 1A'Cs
395 NH2OH+ Hydroxylamine cation   
396 NH2SH Thiohydroxylamine   
397 NH2SH Thiohydroxylamine   
398 NH3S sulfidoazane   
399 CH3OH Methyl alcohol 1A'Cs
400 CH3OH- Methyl alcohol anion 2A'Cs
401 CH3OH- Methyl alcohol anion 2A'CS eclipsed
402 CH3OH+ Methyl alcohol cation 2A"Cs
403 CH3SH Methanethiol 1A'Cs
404 CH3SH+ Methanethiol cation 2A"Cs
405 SiH3OH silanol   
406 NH2OH2+ protonated hydroxylamine   
407 NH3OH+ N-protonated hydroxylamine   
408 H2OH2O water dimer 1A'Cs
409 CH3SH2+ protonated methylsulfide 1A'Cs
410 H5O2+ Dihydroxonium ion 1AC2
411 LiF lithium fluoride 1ΣC∞v
412 LiCl lithium chloride 1ΣC∞v
413 NaF sodium fluoride 1ΣC∞v
414 NaF+ sodium fluoride cation 2ΣC∞v
415 NaCl Sodium Chloride 1ΣC∞v
416 LiBr Lithium Bromide 1ΣC∞v
417 LiI Lithium Iodide   
418 NaI Sodium Iodide   
419 LiF+ lithium fluoride cation 2ΠC∞v
420 MgF+ magnesium fluoride cation 1ΣC∞v
421 TiCl Titanium Monochloride 4ΣC∞v
422 ZnF Zinc monofluoride 2ΣC∞v
423 CaBr Calcium monobromide   
424 BF Boron monofluoride 1ΣC∞v
425 AlF Aluminum monofluoride 1Σ+C∞v
426 AlCl Aluminum monochloride 1ΣC∞v
427 ScF Scandium monofluoride 1ΣC∞v
428 GaF Gallium monofluoride 1ΣC∞v
429 GaF+ Gallium monofluoride cation 2ΣC∞v
430 AlBr Aluminum monobromide   
431 GaCl Gallium monochloride 1ΣGC∞v
432 GaCl+ Gallium monochloride cation 2ΣC∞v
433 AlI Aluminum monoiodide   
434 GaBr Gallium monobromide   
435 CF Fluoromethylidyne 2ΠC∞v
436 SiF silicon monofluoride 2ΠC∞v
437 SiF+ silicon monofluoride cation 1ΣC∞v
438 SiCl Clorosilylidyne 2ΠC∞v
439 CBr Carbon monobromide 2ΠC∞v
440 GeF Germanium monofluoride 2ΠC∞v
441 GeF+ Germanium monofluoride cation 1ΣC∞v
442 GeCl Germanium monochloride 2ΠC∞v
443 GeCl+ Germanium monochloride cation   
444 SiBr Silicon monobromide 2ΠC∞v
445 SiBr+ Silicon monobromide cation   
446 NCl nitrogen monochloride 3ΣC∞v
447 AsF Arsenic monofluoride 3ΣC∞v
448 AsCl Arsenic monochloride 3ΣC∞v
449 PBr Phosphorus monobromide   
450 FO Oxygen monofluoride 2ΠC∞v
451 ClO Monochlorine monoxide 2ΠC∞v
452 ClO+ chlorine monoxide cation 3ΣC∞v
453 SF Monosulfur monofluoride 2ΠC∞v
454 SF+ sulfur monofluoride cation 3ΣC∞v
455 SCl sulfur monochloride 2ΠC∞v
456 SCl+ sulfur monochloride cation 3ΣgC∞v
457 BrO Bromine monoxide 2ΠC∞v
458 BrO+ Bromine monoxide cation   
459 SeF Selenium monofluoride 2ΠC∞v
460 SBr Sulfur monobromide radical   
461 SBr+ Sulfur monobromide cation   
462 SeCl Selenium monochloride 2ΠC∞v
463 SeBr Selenium monobromide   
464 BrCl Bromine monochloride 1ΣC∞v
465 F2 Fluorine diatomic 1ΣgD∞h
466 F2- flourine diatomic anion 2ΣuD∞h
467 F2+ flourine diatomic cation 2ΠgD∞h
468 ClF Chlorine monofluoride 1Σ+C∞v
469 ClF+ clorine monofluoride cation 2ΠC∞v
470 Cl2 Chlorine diatomic 1ΣgD∞h
471 Cl2- chlorine diatomic anion 2ΣuD∞h
472 Cl2+ chlorine diatomic cation 2ΠgD∞h
473 BrF Bromine monofluoride 1ΣC∞v
474 Br2 Bromine diatomic 1ΣgD∞h
475 Br2- bromine diatomic anion 2ΣuD∞h
476 Br2+ bromine diatomic cation 2ΠgD∞h
477 I2+ Iodine diatomic cation 2ΠgD∞v
478 HCF Fluoromethylene 1A'Cs
479 HCF Fluoromethylene 3A"Cs
480 HSiF fluorosilylene   
481 HSiCl Chlorosilylene   
482 HSiBr monobromosilylene   
483 HOF Hypofluorous acid 1A'Cs
484 HOCl hypochlorous acid 1A'Cs
485 HOCl+ hypochlorous acid cation   
486 HOBr Hypobromous acid 1A'Cs
487 HOI Hypoiodous acid   
488 F2H+ Fluorine, protonated 1A'Cs
489 ClFH+ Chlorine fluoride, F-protonated   
490 FClH+ Chlorine fluoride, Cl-protonated   
491 Cl2H+ Chlorine, protonated 1A'Cs
492 CH2Br bromomethyl radical   
493 CH2F fluoromethyl radical 2ACs
494 CH2F+ fluoromethyl cation   
495 CH2Cl+ chloromethyl cation   
496 CH2Cl chloromethyl radical 2A'Cs
497 CH2Cl chloromethyl radical 2B1C2v
498 NH2Cl chloramine 1A'Cs
499 CH3F+ methyl fluoride cation   
500 CD3F methylfluoride-d3 1A1C3v
501 CH3F Methyl fluoride 1A1C3v
502 CH3Cl Methyl chloride 1A1C3v
503 CH3Cl+ Methyl chloride cation   
504 SiH3F monofluorosilane 1A1C3v
505 SiH3Cl chlorosilane 1A1C1
506 CH3Br methyl bromide 1A1C3v
507 GeH3F monofluorogermane   
508 GeH3Cl monochlorogermane   
509 SiH3Br bromosilane 1A1C3v
510 SiH3I Silyl Iodide   
511 NH3Cl+ protonated monochloroammonia   
512 CH3ClH+ methyl chloride, protonated   
513 NH4Cl Ammonium chloride   
514 LiNe+ Lithium Neon cation   
515 Ne2+ Neon diatomic cation 2ΣuD∞h
516 Ar2 Argon diatomic 1SgD∞h
517 Ar2+ Argon diatomic cation 2ΣuD∞h
518 Li3 Lithium trimer 2B2C2v
519 Li3+ Lithium trimer cation 1A1'D3h
520 C3 carbon trimer 1ΣgD∞h
521 C3 carbon trimer 1A1C2v
522 SiC2 Silicon dicarbide   
523 C3H3 cyclopropenyl radical 2A'Cs
524 C3H4 cyclopropene 1A1C2v
525 CH2CCH2 allene 1A1D2d
526 CH3CCH propyne 1A'C3v
527 C3H5 Allyl radical 2A2C2v
528 C3H5 Allyl radical 2A"Cs
529 C3H6 Cyclopropane 1A1'D3h
530 CH2CHCH3 Propene 1A'Cs
531 C3H7 n-Propyl radical 2A"C1
532 C3H7+ cyclopropane, protonated   
533 CH3CHCH3 Isopropyl radical 2AC2
534 CH3CHCH3+ Isopropyl cation 1AC2
535 C3H8 Propane 1A1C2v
536 Si3H8 trisilane   
537 LiCN lithium cyanide 1ΣC*V LiCN
538 LiCN lithium cyanide 1A'Cs
539 LiCN lithium cyanide 1ΣC*V LiNC
540 NaCN Sodium Cyanide 1ΣC∞v
541 NaCN Sodium Cyanide 1ACs
542 NaCN Sodium Cyanide 1ΣC∞v
543 KCN Potassium cyanide 1ΣC∞v
544 KCN Potassium cyanide 1ΣC∞v
545 KCN Potassium cyanide 1A'Cs
546 ZnCN Zinc monocyanide 2ΣC∞v
547 ZnNC Zinc isocyanide 2ΣC∞v
548 AlCN Aluminum monocyanide   
549 AlNC Aluminum isocyanide   
550 CNN Diazocarbene   
551 N3 azide radical 2ΠgD∞h
552 N3+ azide cation 3ΣgD∞h
553 N3+ azide cation 3ΣC∞v
554 HCCN cyanomethylene 3A"Cs
555 HCCN cyanomethylene 3ΣC∞v
556 HCCN cyanomethylene   
557 HN3 hydrogen azide 1A'Cs
558 HN3+ Hydrazoic acid cation   
559 HNCNH diiminomethane 1AC2
560 NH2CN cyanamide 1A1C2v
561 HNNNH+ 1,2-Triazadienium   
562 NH2NN+ hydrazoic acid, protonated   
563 CH3CN Acetonitrile 1A1C3v
564 CH3CN- acetonitrile anion 2EC3v
565 CH3CN- acetonitrile anion 2A'Cs
566 CHNCH2 2H-Azirine   
567 CHNHCH 1H-Azirine   
568 H2CCNH Ethenimine   
569 H2CNCH methyleneaminomethylene   
570 HCCNH2 Ethynamine   
571 HCNCH2+ 2H-Azirine cation   
572 HNCNH2+ diiminomethane, protonated 1A'Cs
573 NCNH3+ Cyanamide, protonated 1A1C3v
574 NH2CNH+ cyanamide, cn protonated   
575 NH3CN+ cyanamide, amine protonated   
576 CH2CHNH vinylazine 2A"CS cis
577 CH2CHNH vinylazine 2A"CS trans
578 C2H5NH+ Protonated Aziridine 1A1C2v
579 C2H6N+ aziridine, protonated 1A1C2v
580 CH3CH2NH2 Ethylamine   
581 CH3PHCH3 dimethylphosphine 1A'Cs
582 (CH3)2NH2+ dimethylammonium cation 1A1C2v
583 CH3CH2NH3+ ethylamine, protonated 1A'Cs
584 Li2O dilithium oxide 1ΣgD∞h
585 Li2S dilithium sulfide 1ΣGD∞h
586 Li2S dilithium sulfide 1A1C2v
587 Na2O disodium monoxide 1ΣgLinear
588 Na2O disodium monoxide 1A1C2v
589 Na2S Sodium sulfide   
590 Na2S Sodium sulfide   
591 LiO2 Lithium dioxide   
592 NaO2 Sodium superoxide   
593 CCO Dicarbon monoxide 3ΣC∞v
594 CCO Dicarbon monoxide 1ΠC∞v
595 NCO isocyanato radical 2ΠC∞v
596 N2O Nitrous oxide 1ΣC∞v
597 N2O- Nitrous oxide anion 2A'Cs
598 CO2 Carbon dioxide 1ΣgD∞h
599 OCS Carbonyl sulfide 1ΣC∞v
600 CS2 Carbon disulfide 1ΣgD∞h
601 CS2- Carbon disulfide anion 2A1C2v
602 TiO2 Titanium dioxide 1A1C2v
603 SiS2 Silicon disulfide 1ΣGD∞h
604 GeO2 Germanium dioxide 1ΣgD∞h
605 OCSe Carbonyl selenide 1ΣC∞v
606 SCSe Carbon sulfide selenide   
607 CSe2 Carbon diselenide 1A1D∞h
608 SCTe Carbon sulfide Telluride   
609 NO2 Nitrogen dioxide 2A1C2v
610 NO2+ Nitrogen dioxide cation 1ΣGD∞h
611 NSO sulfinyl amidogen   
612 SNO Nitrogen oxide sulfide   
613 O3 Ozone 1A1Cs
614 SO2 Sulfur dioxide 1A1C2v
615 SSO Disulfur monoxide 1A'Cs
616 S3 Sulfur trimer 1A1C2v
617 S3 Sulfur trimer   
618 S3+ Sulfur trimer cation 2B2C2v
619 SeO2 Selenium dioxide 1A1C2v
620 SeO2+ Selenium dioxide cation 2A1C2v
621 TeO2 Tellurium Dioxide   
622 HCCO ketenyl radical 2ΠC∞v
623 HCCO ketenyl radical 2A"Cs
624 HCNO fulminic acid 1ΣC∞v
625 HCNO fulminic acid 1A'Cs
626 HNCS Isothiocyanic acid   
627 HNCS Isothiocyanic acid   
628 HSCN thiocyanic acid 1A'Cs
629 HNNO+ Nitrous oxide, N-protonated 1A'Cs
630 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
631 HOCO Hydrocarboxyl radical 1A'cis
632 HOCO Hydrocarboxyl radical 1A'trans
633 O3H+ protonated ozone 1A'Cs
634 O3H+ protonated ozone   
635 SO2H+ protonated sulfur dioxide 1A'Cs
636 C2H2O Oxirene 1A1C2v
637 CH2CO Ketene 1A1C2v
638 CH2CS Thioketene   
639 Be(OH)2 Beryllium hydroxide   
640 Be(OH)2 Beryllium hydroxide   
641 Be(OH)2 Beryllium hydroxide   
642 NH2NO Nitrosamide 1AC1
643 H2COO Dioxymethyl radical 2A'Cs
644 H2COO+ dioxymethyl cation 2A'Cs
645 HCOOH Formic acid 1A'Cs
646 HCOOH Formic acid   
647 HSSSH trisulfane 1A'Cs
648 CH2BOH hydroxy(methylene)borane 1A'Cs
649 BH3CO Borane carbonyl 1A1C3v
650 CH3BO Borane, methyloxo- 1A1C3v
651 CH2COH+ ketene, protonated   
652 CH2NOH formaldoxime 1A'Cs
653 CH3NO nitrosomethane 1A'Cs
654 CHONH2 formamide 1A'Planar
655 CHONH2 formamide 1ANon-Planar
656 CNOH3 1,2-oxaziridine 1AC1
657 HOCHNH hydroxymethylimine 1A'CS H all up
658 HOCHNH hydroxymethylimine 1A'CS CH up
659 CHSNH2 thioformamide   
660 NHCHSH Methanimidothioic acid   
661 C2H4O Ethylene oxide 1A1C2v
662 C2H4O+ ethylene oxide cation   
663 CH3CHO Acetaldehyde 1A'Cs
664 CH3CHO+ acetaldehyde cation   
665 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
666 C2H4S Thiirane 1A1C2v
667 CH2CHSH Ethenethiol   
668 CH3CHS Thioacetaldehyde 1A'C1
669 NH2CHOH+ Formamide, O-protonated   
670 CH3SSH Hydrogen methyl disulfide   
671 HSCH2SH Methanedithiol   
672 C2H4OH+ ethylene oxide, protonated 1A'Cs
673 CH3CHOH 1-hydroxy-ethyl radical 2AC1
674 CH3CHOH+ acetaldehyde, protonated 1A'Cs
675 NH2CH2OH aminomethanol   
676 CH3CH2OH Ethanol 1A'Cs
677 CH3OCH3 Dimethyl ether 1A1C2v
678 CH3CH2SH ethanethiol 1A'Cs
679 CH3CH2SH ethanethiol 1AC1
680 CH3SCH3 Dimethyl sulfide 1A1C2v
681 CH3SCH3+ dimethyl sulfide cation   
682 CH3SeCH3 dimethylselenide 1A1C2v
683 CuF2 Copper difluoride 2ΠgD∞h
684 CNF iso cyanogen fluoride 1ΣC∞v
685 BrCN Cyanogen bromide 1ΣC∞v
686 ICN Cyanogen iodide 1ΣC∞v
687 FBO Boron monofluoride monoxide   
688 BeBr2 Beryllium bromide   
689 CaBr2 Calcium dibromide   
690 FCO Carbonyl fluoride 2A'Cs
691 FCO+ Carbonyl fluoride cation 1ΣC∞v
692 ClCO carbonyl monochloride 2A'Cs
693 BF2 Boron difluoride radical 2A1C2v
694 FNO Nitrosyl fluoride 1A'Cs
695 ClNO Nitrosyl chloride 1A'Cs
696 FNS Thionitrosyl fluoride 1A'Cs
697 FSN Thiazyl fluoride 1A'Cs
698 OPCl Phosphorus oxychloride   
699 INO Nitrosyl iodide 1A'Cs
700 CF2 Difluoromethylene 1A1D∞h
701 CFCl chlorofluoromethylene 1A'Cs
702 SiF2 Silicon difluoride 1A1C2v
703 SiF2+ Silicon difluoride cation 2A1C2v
704 GeCl2 Germanium dichloride 1A1C2v
705 CBr2 dibromomethylene 1A1C2v
706 CBr2 dibromomethylene 3B1C2v
707 FOO+ Fluorine dioxide cation   
708 OClO Chlorine dioxide 2B1D∞h
709 OClO- Chlorine dioxide anion 1A'Cs
710 ClSO Sulfur chloride oxide 2A"Cs
711 BrOO Bromine dioxide   
712 OBrO Bromine dioxide radical 2B1C2v
713 PF2 Phosphorus difluoride   
714 PF2+ Phosphorus difluoride cation   
715 FClO chlorosyl fluoride 1A'Cs
716 ClOF Chlorine hypofluorite 1A'Cs
717 SF2 sulfur difluoride 1A1C2v
718 SeF2 Selenium difluoride   
719 SeCl2 Selenium Dichloride   
720 SBr2 Sulfur dibromide   
721 SeBr2 Selenium dibromide   
722 Br3- tribromide anion   
723 I3- triiodide   
724 SFCl Sulfur chloride fluoride   
725 HCCF Fluoroacetylene 1ΣC∞v
726 HCCCl Chloroacetylene 1ΣC∞v
727 HCCBr bromoacetylene 1ΣC∞v
728 HFCO+ formyl fluoride cation 2A'Cs
729 CHCl2 dichloromethyl radical 2B1C2v
730 CHCl2 dichloromethyl radical 2A'Cs
731 CHF2 difluoromethyl radical 2ACs
732 CHF2+ difluoromethyl cation   
733 CHFCl Chlorofluoromethyl radical   
734 CHFCl+ Chlorofluoromethyl cation   
735 CHCl2+ dichloromethyl cation   
736 CHBr2 dibromomethyl radical   
737 NHF2 difluoramine   
738 NHCl2 dichloroamine   
739 CH2F2 Methane, difluoro- 1A1C2v
740 SiH2F2 difluorosilane   
741 CH2Cl2 Methylene chloride 1A1C2v
742 CH2BrF Methane, bromofluoro- 1A'Cs
743 CH2BrCl Methane, bromochloro- 1A'Cs
744 CH2FI fluoroiodomethane   
745 CH2Br2 dibromomethane 1A1C2v
746 CH2ClI chloroiodomethane   
747 CH2BrI bromoiodomethane   
748 CH2I2 Diiodomethane   
749 SiH2Cl2 dichlorosilane 1A1C2v
750 CH3MgBr Methyl Magnesium Bromide   
751 CH2CHF Ethene, fluoro- 1A'Cs
752 C2H3I Vinyl iodide   
753 CH2FOH fluoromethanol   
754 CH2CH2Cl 2-chloroethyl radical 2A'Cs
755 CHClCH3 1-chloroethyl radical 2AC1
756 C2H5Br Ethyl bromide 1A'Cs
757 XeF2 Xenon difluoride   
758 B4H10 Tetraborane(10) 1A1C2v
759 C4 Carbon tetramer 3ΣgD∞h
760 C4 Carbon tetramer   
761 C4H2 Diacetylene 1ΣgD∞h
762 C4H2+ diacetlyene cation 2ΠgD∞h
763 C4H4 Tetrahedrane   
764 C4H6 1-Methylcyclopropene 1AC1
765 CHCCH2CH3 1-Butyne 1A'Cs
766 CH3CHCHCH2 methylallyl radical 2A"Cs
767 C4H8 methylcyclopropane 1A'Cs
768 CH2CHCH2CH3 1-Butene 1AC1
769 CH3CH2CH2CH3 Butane 1AgAnti
770 CH3CH2CH2CH3 Butane 1AGauche
771 Li3N trilithium nitride 1A'D3h
772 Li3N trilithium nitride 1A1C3v
773 C2N2 Cyanogen 1ΣgD∞h
774 As4 Arsenic tetramer 1A1Td
775 HCCCN+ Cyanoacetylene cation 2ΠC∞v
776 H2CNCN cyanamide, methylene   
777 HNCCNH Ethenediimine   
778 C3H3N+ acrylonitrile cation 2A"Cs
779 CH3N3 methyl azide 1A'Cs
780 NH2CCNH2 Diaminoacetylene 1AC2
781 NH2CCNH2 Diaminoacetylene 1A1D2d
782 NH2CH2CN Aminoacetonitrile 1A'Cs
783 CH3NHN2+ methyl azide, protonated 1AC1
784 C2H5CN ethyl cyanide 1A'Cs
785 C4H6 Bicyclo[1.1.0]butane 1A1C2v
786 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
787 H2NCHCHNH2 diaminoethylene   
788 CH7N3 triaminomethane   
789 C4H8 cyclobutane 1A1D2d
790 NH2CH2CH2CH3 1-Propanamine 1A'Cs
791 P(CH3)3 trimethylphosphine 1A1C3v
792 N(SiH3)3 trisilylamine   
793 (CH3)3NH+ protonated trimethyl amine   
794 C3H7NH3+ n-propylamine, protonated 1A'Cs
795 K2O2 dipotassium dioxide   
796 C3O Tricarbon monoxide 1ΣC∞v
797 ONNO NO dimer 1Agtrans C2H
798 ONNO NO dimer 1A1cis C2V
799 S2N2 Disulfur dinitride 1AGD2h
800 CS3-- Carbonotrithioate   
801 NO3- nitrate anion 1A1'D3h
802 SO3 Sulfur trioxide 1A1'D3h
803 SO3-- Sulfate dianion   
804 S4 Sulfur tetramer   
805 S4 Sulfur tetramer   
806 S4 Sulfur tetramer   
807 TeO3 Tellurium trioxide   
808 HNO3 Nitric acid 1A'Cs
809 NH2NO2 nitramide 1A'Cs
810 C3H2O Propadienal   
811 C3H2O Propadienal   
812 C2H2O2 Ethanedial 1AgC2h
813 H2SO3 Sulfurous acid 1A'Cs
814 C2H3NO Nitrosoethylene   
815 CH3NCO methylisocyante   
816 HOCH2CN cyanomethanol   
817 CH3NO2 Methane, nitro- 1A'Cs
818 NH2COOH Carbamic acid 1A'Cs
819 NH2COOH Carbamic acid 1AC1
820 H3AlO3 Aluminum hydroxide   
821 CH2CHCHO Acrolein 1A'Cs
822 CH2CHCHO Acrolein   
823 NH2CONH2 Urea 1A1C2v
824 NH2COOH2+ Carbamic acid, O-protonated 1AC1
825 NH3COOH+ protonated Carbamic acid 1A'Cs
826 CH3COCH2 Acetonyl radical 2A"Cs
827 CH2C(OH)NH2 1-amino vinyl alchohol   
828 CH3C(OH)=NH Ethaninidic acid   
829 CH3CHNOH Acetaldoxime 1A'CS cis
830 HCONHCH3 N-methylformamide 1A'CS cis
831 HCONHCH3 N-methylformamide 1A'CS trans
832 CH3CSNH2 Ethanethioamide   
833 CH5N2O+ urea, N-protonated 1A'Cs
834 H2NCOHNH2+ urea, protonated 1A'Cs
835 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
836 C3H5OH Cyclopropanol 1AC1
837 C3H6O 2-Propen-1-ol 1AC1
838 C3H6O Acetone enol 1A'Cs
839 C3H6O Oxetane 1A1C2v
840 C3H6O Oxetane 1A'Cs
841 CH3CH2CHO Propanal 1A'Cs
842 CH3COCH3 Acetone 1A1C2v
843 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
844 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
845 C3H7OH 1-Propanol   
846 CH3OC2H5 Ethane, methoxy- 1A'Cs
847 Li2F2 Lithium fluoride dimer   
848 FNO2 Nitryl fluoride 1A1C2v
849 FONO Nitrosyl hypofluorite 1A'CS cis
850 ClONO chlorine nitrite 1A'CS cis
851 CF2O Carbonic difluoride 1A1C2v
852 CF2O+ Carbonic difluoride cation   
853 BF3+ boron trifluoride cation 2B2C2v
854 BF3+ boron trifluoride cation   
855 BClF2 Chlorodifluoroborane   
856 ScF3 Scandium trifluoride 1A1'D3h
857 BCl3 Borane, trichloro- 1A1'D3h
858 BCl3+ Boron Trichloride cation   
859 GaF3 Gallium trifluoride 1A1'D3h
860 GaCl3 Gallium trichloride 1A1'D3h
861 CF3- Trifluoromethyl anion 1A1C3v
862 CF3+ Trifluoromethyl cation 1A1'D3h
863 CF2Cl difluorochloromethyl radical   
864 SiF3 Silicon trifluoride radical 2A1C3v
865 SiF3+ Silicon trifluoride cation 1A1'D3h
866 CFCl2 dichlorofluoromethyl radical   
867 CBr3 tribromomethyl radical   
868 ClO2F Chloryl fluoride 1A'Cs
869 ClOOCl Dichlorine dioxide 1AC2
870 SSCl2 Thiothionyl chloride   
871 NF3 Nitrogen trifluoride 1A1C3v
872 NCl3 nitrogen trichloride 1A1C3v
873 SbF3 Antimony Trifluoride   
874 AsCl3 Arsenous trichloride 1A1C3v
875 SbCl3 Antimony Trichloride   
876 NBr3 Nitrogen Tribromide 1A1C3v
877 NI3 Nitrogen triiodide   
878 PI3 Phosphorus triiodide   
879 ClF3 Chlorine trifluoride 1A1'D3h
880 ClF3 Chlorine trifluoride 1A1C2v
881 IF3 iodone trifluoride   
882 HClO3 Chloric Acid 1A'Cs
883 HClO3 Chloric Acid 1AC1
884 CHF3 Methane, trifluoro- 1A1C3v
885 SiHF3 trifluorosilane   
886 CHBrF2 Methane, bromodifluoro- 1A'Cs
887 CHFClBr fluorochlorobromomethane 1AC1
888 CHBrCl2 Methane, bromodichloro- 1A'Cs
889 CHF2I difluoroiodomethane   
890 CHBr2F dibromofluoromethane   
891 CHFClI fluorochloroiodomethane   
892 NF3H+ protonated nitrogen trifluoride 1A1C3v
893 AsF3H+ Arsenic trifluoride, protonated   
894 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
895 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
896 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
897 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
898 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
899 C2H4F2 1,2-difluoroethane 1AgC2H anti
900 C2H4F2 1,2-difluoroethane 1AC2 gauche
901 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
902 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
903 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
904 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
905 CH2BrCH2Cl 1-bromo-2-chloroethane   
906 CH2BrCH2Cl 1-bromo-2-chloroethane   
907 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
908 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
909 CH2CHCH2F Allyl Fluoride   
910 CH2CHCH2F Allyl Fluoride   
911 CH3CHCHF trans-1-Fluoro-1-propene   
912 CH2FCH2OH 2-fluoroethanol   
913 CH2ClCH2OH 2-Chloroethanol 1A'Cs
914 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
915 CH2FCH2CH3 1-Fluoropropane 1A'Cs
916 CH2FCH2CH3 1-Fluoropropane   
917 CH3CHFCH3 2-Fluoropropane 1A'Cs
918 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
919 B5H9 pentaborane9   
920 C5H4 pentatetraene   
921 C5H6 Propellane 1A1D3h
922 C5H8 Bicyclo[1.1.1]pentane   
923 C5H8 Ethenylcyclopropane 1A'Cs
924 CH2N4 1H-Tetrazole 1A'Cs
925 C3H3N2 imidazolyl radical 2B1C2v
926 C3H3N2- imidizolyl anion 1A1C2v
927 C4H4N pyrrolide radical 2A2C2v
928 C4H4N- pyrrolide anion 1A1C2v
929 C3H4N2 1H-Imidazole 1A'Cs
930 C3H4N2 2H-Imidazole 1A1C2v
931 C3H4N2 4H-Imidazole 1A'Cs
932 C4H5N Pyrrole 1A1C2v
933 C4H6N+ pyrrole, alpha-protonated 1A'Cs
934 C4H6N+ pyrrole, beta-protonated 1A'Cs
935 C4H6N+ pyrrole, protonated 1A1C2v
936 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
937 CH3CH2CH2CN Butanenitrile 1A'Cs
938 NH(C2H5)2 diethylamine 1A'Cs
939 C3O2 Carbon suboxide 1ΣGD∞h
940 B2O3 diboron trioxide   
941 B2O3 diboron trioxide   
942 MgCO3 Magnesium Carbonate 1A1C2v
943 BeCO3 Beryllium Carbonate 1A1C2v
944 HSO4- bisulfate anion 1A'Cs
945 CHOOCHO diformyl ether   
946 C3H3NO Isoxazole 1A'Cs
947 C3H3NO Oxazole 1A'Cs
948 C3H3NS Thiazole   
949 C4H4O Furan 1A1C2
950 CH3COCCH 3-butyn-2-one 1A'Cs
951 C4H4Se selenophene   
952 CH3OCH2CN Methoxyacetonitrile 1A'Cs
953 CH3OCH2CN Methoxyacetonitrile 1AC1
954 CH3SO2NH2 methanesulfonamide 1A'Cs
955 CH2CHSCHCH2 Divinyl sulfide   
956 CH3CH2COOH Propanoic Acid 1A'Cs
957 HCOOC2H5 Ethyl formate 1A'Cs
958 C2H6O2S Dimethyl sulfone 1A1C2v
959 C4H8S Thiophene, tetrahydro- 1AC1
960 C4H10O 1-Butanol 1A'Cs
961 C4H10O Ethoxy ethane 1A1C2v
962 C4H10O Methyl propyl ether 1AC1
963 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
964 C4H9SH 1-Butanethiol   
965 BrONO2 Bromine nitrate 1A'Cs
966 CF3Cl Methane, chlorotrifluoro- 1A1C3v
967 CF2Cl2 difluorodichloromethane 1A1C2v
968 TiF4 Titanium tetrafluoride 1A1Td
969 CF3Br Bromotrifluoromethane 1A1C3v
970 GeF4 Germanium tetrafluoride 1A1Td
971 CCl4 Carbon tetrachloride 1A1Td
972 CBrCl2F bromodichlorofluoromethane   
973 CBr2ClF dibromochlorofluoromethane   
974 CBr2Cl2 dibromodichloromethane 1A1C2v
975 CCl3I trichloroiodomethane   
976 CFBr3 fluorotribromomethane 1A1C3v
977 CFClBrI fluorochlorobromoiodomethane   
978 CBr3Cl tribromochloromethane 1A1C3v
979 CF2I2 difluorodiiodomethane   
980 CBr4 Carbon tetrabromide 1A1Td
981 CCl2I2 dichlorodiiodomethane   
982 SiBr4 Silicon tetrabromide 1A1Td
983 GeBr4 Germanium tetrabromide   
984 CI4 tetraiodomethane   
985 SiI4 silicon tetraiodide   
986 ClOF3 Chlorine trifluoride oxide 1A'Cs
987 SF4 Sulfur tetrafluoride 1A1C2v
988 SeF4 Selenium tetrafluoride   
989 SCl4 Sulfur tetrachloride   
990 CH2ClCCCl 1,3-dichloropropyne   
991 CHCl2CCH 3,3-dichloropropyne   
992 CHCl2CHO dichloroacetaldehyde   
993 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
994 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
995 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
996 SiH3CCl3 (trichloromethyl)silane 1A1C3v
997 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
998 CH2FCH2CH2F 1,3-difluoropropane   
999 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1000 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1001 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1002 XeF4 Xenon tetrafluoride   
1003 C2H2N2O Furazan   
1004 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1005 NH3BF3 Amminetrifluoroboron 1A1C3v
1006 C6H2 hexatriyne 1ΣgD∞h
1007 C6H6 Prismane   
1008 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1009 C6H6 Benzene 1A1gD6h
1010 C6H6 Benzvalene 1A1C2v
1011 C6H6 Dewar Benzene   
1012 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1013 C6H6 Trimethylenecycopropane 1A'D3h
1014 C6H7+ benzene, protonated 1A1C2v
1015 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1016 C6H10 1,5-Hexadiene 1AgC2
1017 C6H10 3-Hexyne 1A1C2v
1018 C6H12 (E)-hex-3-ene 1AGCi
1019 C6H12 (Z)-hex-3-ene 1AC2
1020 C6H12 2,3-dimethylbut-1-ene 1A'C2
1021 C6H12 hex-1-ene 1A'Cs
1022 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1023 C4H2N2 Fumaronitrile 1AgC2h
1024 C5H6N+ Pyridinium 1A1C2v
1025 MgSO4 Magnesium Sulfate 1A1C2v
1026 N2O4 Dinitrogen tetroxide 1AgD2d
1027 C3H2O3 vinylene carbonate   
1028 C2H2O4 Oxalic Acid 1AgC2h
1029 C2H4N2S2 Ethanedithioamide 1AGC2h
1030 C2H4CO3 Ethylene carbonate 1A1C2v
1031 C2H4CO3 Ethylene carbonate 1AC2
1032 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1033 C5H6O 2H-Pyran   
1034 C5H6O Pentadienal   
1035 C4H6O2 γ–Butyrolactone 1AC1
1036 C3H6O3 1,3,5-Trioxane 1A1C1
1037 C3H6S3 1,3,5-Trithiane 1A1C3v
1038 C5H8O Cyclopentanone 1AC2
1039 C5H8O Methyl cyclopropyl ketone 1A'Cs
1040 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1041 C4H8O2 Ethyl acetate 1A'Cs
1042 C5H10O 2-methylbutyraldehyde 1AC1
1043 C5H10O 3-Pentanone 1A1C2v
1044 C4F2 difluorobutadiyne   
1045 ClCOClCO Oxalyl chloride 1AGC2h
1046 B2Cl4 Diboron tetrachloride 1A1D2
1047 C2ClF3 Ethene, chlorotrifluoro-   
1048 CF2CCl2 difluorodichloroethylene 1A1C2v
1049 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1050 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1051 C2Br4 tetrabromoethene   
1052 CF3OF Trifluoromethylhypofluorite 1A'Cs
1053 SiF5- silicon pentafluoride anion   
1054 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1055 PF5 Phosphorus pentafluoride 1A1'D3h
1056 SF5+ pentafluoro sulfur cation 1A1'D3h
1057 IF5 pentafluoroiodine   
1058 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1059 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1060 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1061 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1062 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1063 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1064 CF3COOH trifluoroacetic acid 1A'Cs
1065 C4H3ClO Furan, 2-chloro 1A'Cs
1066 C4H3ClO Furan,3-chloro 1A'Cs
1067 C4H8O2 Butanoic acid 1AC1
1068 C7H7 cycloheptatrienyl radical 2A2C2v
1069 C7H7+ cycloheptatrienyl cation 1A1'D7h
1070 CH(CN)3 tricyanomethane   
1071 HN=C=C(CN)2 Dicyanoketenimine   
1072 C5H4O2 furfural 1A'OCCO cis
1073 C5H4O2 furfural 1A'OCCO trans
1074 C6H6O 2,5-Cyclohexadienone 1A1C2v
1075 HO2CCHNH2CH2OH Serine 1AC1
1076 C5H8O2 Acetylacetone 1AC2
1077 C7H10 Norbornene   
1078 C6H12O Oxepane   
1079 F2CCCF2 tetrafluoroallene   
1080 CF3COO- trifluoro acetate anion 1A'Cs
1081 CF3COF trifluoroacetyl fluoride 1A'Cs
1082 PF6 Hexafluorophosphate neutral 2B2C2v
1083 PF6- Hexafluorophosphate ion 1A1GOh
1084 SF6 Sulfur Hexafluoride 1A1GOh
1085 SeF6 Selenium hexafluoride 1A1GOh
1086 SF5Cl sulfur chloropentafluoride 1A1C4v
1087 CF3CHF2 pentafluoroethane 1A'Cs
1088 C8H6 Calicene 1A1C2v
1089 C8H8 cubane 1A1GOh
1090 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1091 C8H16 cyclooctane 1A1D4d
1092 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1093 C6H12N2 Triethylenediamine 1A1D3
1094 S4N4 Tetrasulfur tetranitride   
1095 C6H5CHO benzaldehyde 1A'Cs
1096 C5H9NO2 Proline 1AC1
1097 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1098 C2Cl6 hexachloroethane 1A1gD3d
1099 C6H4F2 1,4-difluorobenzene 1AgD2h
1100 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1101 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1102 C6H4Cl2 1,4-dichlorobenzene   
1103 C6H5NO nitrosobenzene 1A'Cs
1104 C9H20 Nonane 1A1C2v
1105 C(CN)4 tetracyanomethane 1A1Td
1106 C3H3N3O3 cyanuric acid 1A1'D3h
1107 C3F6 hexafluoropropene   
1108 C6H3F3 Benzene trifluoride 123 1A1C2v
1109 C8H18O 1-Octanol   
1110 C10H8 Azulene 1A1C2v
1111 C10H8 naphthalene 1AgD2h
1112 C10H10 bullvalene   
1113 C10H22 Decane 1AGC2h
1114 B12H12-- Dodecahydrododecaborate(2-)   
1115 C12H8 biphenylene 1AgD2h
1116 C6H12O6 Inositol 1A1GD3d
1117 S2F10 disulphur decafluoride   
1118 C13H10 Fluorene   
1119 C14H14 Bibenzyl 1AC2
1120 C12H10N2 azobenzene 1AGC2h
1121 C6H5COC6H5 benzophenone 1AC2
1122 C19H16 Triphenylmethane 1AC3
1123 C24H12 Coronene 1A1GD6h
1124 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H+ Hydrogen atom cation h+  
5 D2 Deuterium diatomic d2  
6 HD Deuterium hydride hd  
7 H3+ hydrogen trimer cation h3+  
8 He- Helium atom anion he-  
9 HeH Helium hydride heh  
10 Li Lithium atom li  
11 Li+ Lithium atom cation li+  
12 Na Sodium atom na  
13 Na- Sodium atom anion na-  
14 Na+ Sodium atom cation na+  
15 K- Potassium atom anion k-  
16 K+ Potassium atom cation k+  
17 Cu Copper atom cu  
18 Cu- Copper atom anion cu-  
19 Cu+ Copper atom cation cu+  
20 LiH Lithium Hydride lih  
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 hydrogen cation kh+  
26 CuH Copper monohydride cuh  
27 Be Beryllium atom be  
28 Be- Beryllium atom anion be-  
29 Be+ Beryllium atom cation be+  
30 Mg Magnesium atom mg  
31 Mg- Magnesium atom anion mg-  
32 Mg+ Magnesium atom cation mg+  
33 Ca Calcium atom ca  
34 Ca- Calcium atom anion ca-  
35 Ca+ Calcium atom cation ca+  
36 Zn Zinc atom zn  
37 Zn- Zinc atom anion zn-  
38 Zn+ Zinc atom cation zn+  
39 BeH- berylium monohydride anion beh-  
40 BeH+ beryllium monohydride cation beh+  
41 MgH- magnesium monohydride anion mgh-  
42 MgH+ magnesium monohydride cation mgh+  
43 CaH Calcium monohydride cah  
44 CaH+ Calcium monohydride cation cah+  
45 ZnH Zinc monohydride znh  
46 BeH2 beryllium dihydride beh2  
47 CaH2 Calcium Hydride cah2  
48 ZnH2 Zinc hydride znh2  
49 B Boron atom b  
50 B- Boron atom anion b-  
51 B+ Boron atom cation b+  
52 BH- boron monohydride anion bh-  
53 BH+ boron monohydride cation bh+  
54 AlH aluminum monohydride alh  
55 AlH- aluminum monohydride anion alh-  
56 AlH+ aluminum monohydride cation alh+  
57 BH2 boron dihydride bh2  
58 BH2- boron dihydride anion bh2-  
59 BH2+ Boron dihydride cation bh2+  
60 AlH2 aluminum dihydride alh2  
61 AlH2- aluminum dihydride anion alh2-  
62 AlH2+ aluminum dihydride cation alh2+  
63 BH3 boron trihydride bh3  
64 BH3- boron trihydride anion bh3-  
65 AlH3+ aluminum trihydride cation alh3+  
66 GaH3 Gallium trihydride gah3  
67 AlH4- Aluminum tetrahydride anion alh4-  
68 C- Carbon atom anion c-  
69 C+ Carbon atom cation c+  
70 Si+ Silicon atom cation si+  
71 Ti Titanium atom ti  
72 Ti- Titanium atom anion ti-  
73 Ti+ Titanium atom cation ti+  
74 CH- methylidyne anion ch-  
75 CH+ Methylidyne cation ch+  
76 SiH- silicon monohydride anion sih-  
77 SiH2 silicon dihydride sih2  
78 SiH2- silicon dihydride anion sih2-  
79 SiH2+ silicon dihydride cation sih2+  
80 GeH2- germylene anion geh2-  
81 SiH3- Silyl anion sih3-  
82 CD4 methane-d4 cd4  
83 CH2D2 methane-d2 ch2d2  
84 CH3D methane-d ch3d  
85 CH4+ Methane cation ch4+  
86 CHD3 methane-d3 chd3  
87 SiH4+ Silane cation sih4+  
88 N- Nitrogen atom anion n-  
89 N+ Nitrogen atom cation n+  
90 P- Phosphorus atom anion p-  
91 P+ Phosphorus atom cation p+  
92 NH Imidogen nh  
93 NH- Imidogen anion nh-  
94 NH+ imidogen cation nh+  
95 PH- phosphorus monohydride anion ph-  
96 PH+ phosphorus monohydride cation ph+  
97 AsH+ Arsenic monohydride cation ash+  
98 ND2 Amidogen-d2 nd2  
99 NH2- amino anion nh2-  
100 PH2 Phosphino radical ph2  
101 PH2- Phosphino anion ph2-  
102 PH2+ Phosphino cation ph2+  
103 AsH2 Arsenic dihydride ash2  
104 AsH2+ Arsenic dihydride cation ash2+  
105 ND3 Ammonia-d3 nd3  
106 O- Oxygen atom anion o-  
107 O+ Oxygen atom cation o+  
108 Cr Chromium atom cr  
109 DO Hydroxyl-d od  
110 DS Mercapto-d ds  
111 D2O Deuterium oxide d2o  
112 D2S Hydrogen sulfide-d2 d2s  
113 H2S- Hydrogen sulfide anion h2s-  
114 Mn Manganese atom mn  
115 I Iodine atom iodine  
116 I- Iodine atom anion iodine-  
117 I+ Iodine atom cation iodine+  
118 DF Hydrofluoric acid-d df  
119 DCl Hydrochloric acid-d dcl  
120 HI Hydrogen iodide hi  
121 HI+ Hydrogen iodide cation hi+  
122 H2F+ dihydrogen fluoride cation h2f+  
123 H2I+ Iodonium h2i+  
124 Ne- Neon atom anion ne-  
125 Ne+ Neon atom cation ne+  
126 Ar Argon atom ar  
127 Ar- Argon atom anion ar-  
128 Ar+ Argon atom cation ar+  
129 Fe Iron atom fe  
130 NeH+ neon hydrogen cation neh+  
131 Co Cobalt atom cobalt  
132 Ni Nickel atom ni  
133 Li2 Lithium diatomic li2  
134 Li2- lithium diatomic anion li2-  
135 Li2+ lithium diatomic cation li2+  
136 NaLi- lithium sodium anion lina-  
137 NaLi+ lithium sodium cation lina+  
138 LiK Lithium Potassium lik  
139 NaK Sodium Potassium nak  
140 K2 Potassium diatomic k2  
141 Cu2 Copper diatomic cu2  
142 LiBe Lithium Beryllium libe  
143 LiMg Lithium magnesium limg  
144 NaBe Sodium Beryllium nabe  
145 NaMg Sodium Magnesium namg  
146 Be2- Beryllium diatomic anion be2-  
147 Be2+ Beryllium diatomic cation be2+  
148 Mg2 Magnesium diatomic mg2  
149 Mg2- magnesium diatomic anion mg2-  
150 Mg2+ magnesium diatomic cation mg2+  
151 Ca2 Calcium diatomic ca2  
152 B2- Boron diatomic anion b2-  
153 Al2 Aluminum diatomic al2  
154 Al2- aluminum diatomic anion al2-  
155 Al2+ aluminum diatomic cation al2+  
156 LiBH4 Lithium borohydride libh4  
157 LiC Lithium Carbide lic  
158 BC boron monocarbide bc  
159 BC- boron monocarbide anion bc-  
160 BC+ boron monocarbide cation bc+  
161 C2- carbon diatomic anion c2-  
162 SiC- silicon monocarbide anion sic-  
163 SiC+ silicon monocarbide cation sic+  
164 Si2 Silicon diatomic si2  
165 Si2- silcon diatomic anion si2-  
166 Si2+ silcon diatomic cation si2+  
167 Ge2 Germanium diatomic ge2  
168 C2H+ Ethynyl cation c2h+  
169 ZnCH2 Zinc methylene znch2  
170 CCH2 vinylidene vinylidene  
171 CuCH3 monomethyl copper cuch3  
172 ZnCH3 Zinc monomethyl znch3  
173 CH3CH methylmethylene ch3ch  
174 CH2SiH2 silaethylene ch2sih2  
175 C2H5- Ethyl anion c2h5-  
176 C2H5+ Ethyl cation c2h5+  
177 C2H6+ ethane cation c2h6+  
178 CH3SiH3 methyl silane ch3sih3  
179 GeH3CH3 methyl germane geh3ch3  
180 C2H7+ Ethane, protonated c2h7+  
181 LiN+ Lithium Nitride cation lin+  
182 BeN Beryllium mononitride ben  
183 BeN- Beryllium mononitride anion ben-  
184 BN- boron nitride anion bn-  
185 AlN- aluminum mononitride anion aln-  
186 AlN+ aluminum mononitride cation aln+  
187 GaN Gallium mononitride gan  
188 BN+ boron nitride cation bn+  
189 AlN Aluminum nitride aln  
190 CN+ Cyano cation cn+  
191 CP Carbon monophosphide cp  
192 CP- carbon monophosphide anion cp-  
193 CP+ carbon monophosphide cation cp+  
194 SiN Silicon nitride sin  
195 SiN- silicon mononitride anion sin-  
196 SiN+ silicon mononitride cation sin+  
197 SiP- Silicon monophosphide anion sip-  
198 SiP+ Silicon monophosphide cation sip+  
199 TiN Titanium mononitride tin  
200 PN- phosphorus nitride anion pn-  
201 PN+ phosphorus nitride cation pn+  
202 P2- phosphorus diatomic anion p2-  
203 P2+ phosphorus diatomic cation p2+  
204 AsN Arsenic mononitride asn  
205 AsP Arsenic monophosphide asp  
206 SbN Antimony nitride sbn  
207 As2 Arsenic diatomic as2  
208 HNB hydrogen nitrogen boron hnb  
209 HNC hydrogen isocyanide hnc  
210 HCN- Hydrogen cyanide anion hcn-  
211 HCP Phosphaethyne hcp  
212 NNH Dinitrogen monohydride nnh  
213 HPO Hydrogen phosphorus oxide hpo  
214 HPO+ Hydrogen phosphorus oxide cation hpo+  
215 CNH2 Aminomethylidyne radical cnh2  
216 CNH2+ N-protonated hydrogen isocyanide cnh2+  
217 H2CN Dihydrogen cyanide radical h2cn  
218 H2CN+ hydrocyanonium cation h2cn+  
219 HCNH methyleneazane hcnh  
220 HCNH+ N-protonated HCN hcnh+  
221 P2H4 Diphosphine p2h4  
222 CH3PH2 Methyl phosphine ch3ph2  
223 CH3NH3+ protonated methylamine ch3nh3+  
224 LiO- lithium oxide anion lio-  
225 LiO+ lithium oxide cation lio+  
226 NaO- sodium oxide anion nao-  
227 NaO+ sodium oxide cation nao+  
228 CuO Copper Monoxide cuo  
229 BeO beryllium oxide beo  
230 BeO- Beryllium monoxide anion beo-  
231 BeO+ Beryllium monoxide cation beo+  
232 BeS beryllium sulfide bes  
233 MgO magnesium oxide mgo  
234 MgO- magnesium oxide anion mgo-  
235 MgO+ magnesium oxide cation mgo+  
236 MgS magnesium sulfide mgs  
237 MgS- magnesium sulfide anion mgs-  
238 MgS+ magnesium sulfide cation mgs+  
239 ZnO zinc monoxide zno  
240 ZnS Zinc sulfide zns  
241 BeS- Beryllium monosulfide anion bes-  
242 BeS+ Beryllium monosulfide cation bes+  
243 BO- boron monoxide anion bo-  
244 AlO Aluminum monoxide alo  
245 AlO- Aluminum monoxide anion alo-  
246 AlO+ aluminum monoxide cation alo+  
247 BS boron sulfide bs  
248 BS- boron monosulfide anion bs-  
249 BS+ boron monosulfide cation bs+  
250 AlS Aluminum sulfide als  
251 AlS- aluminum monosulfide anion als-  
252 AlS+ aluminum monosulfide cation als+  
253 BO+ boron monoxide cation bo+  
254 CS carbon monosulfide cs  
255 CS- carbon monosulfide anion cs-  
256 CS+ carbon monosulfide cation cs+  
257 SiO- silicon monoxide anion sio-  
258 SiO+ silicon monoxide cation sio+  
259 SiS- silicon monosulfide anion sis-  
260 SiS+ silicon monosulfide cation sis+  
261 CSe- Carbon monoselenide anion cse-  
262 CSe+ Carbon monoselenide cation cse+  
263 NS- nitrogen sulfide anion ns-  
264 NS+ nitrogen sulfide cation ns+  
265 PO- phosphorus monoxide anion po-  
266 PO+ phosphorus monoxide cation po+  
267 PS- phosphorus monosulfide anion ps-  
268 PS+ phosphorus monosulfide cation ps+  
269 AsO Arsenic monoxide aso  
270 SO- sulfur monoxide anion so-  
271 S2- sulfur diatomic anion s2-  
272 S2+ sulfur diatomic cation s2+  
273 SeO- selenium monoxide anion seo-  
274 SeO+ selenium monoxide cation seo+  
275 SeS Selenium monosulfide ses  
276 SeS- selenium monosulfide anion ses-  
277 SeS+ selenium monosulfide cation ses+  
278 Se2- selenium diatomic anion se2-  
279 Se2+ selenium diatomic cation se2+  
280 NaOH sodium hydroxide naoh  
281 MgOH magnesium hydroxide mgoh  
282 CaOH Calcium monohydroxide caoh  
283 HCS Thioformyl radical hcs  
284 HCS- Thioformyl anion hcs-  
285 HCS+ Thioformyl cation hcs+  
286 HNO- Nitrosyl hydride anion hno-  
287 HNS Sulfur imide hns  
288 HNS- Sulfur imide anion hns-  
289 HO2- Hydroperoxy anion ho2-  
290 HS2 Thiosulfeno radical hs2  
291 HOCH hydroxycarbene hoch  
292 H2O2+ Hydrogen peroxide cation h2o2+  
293 CH3O Methoxy radical ch3o  
294 CH3S thiomethoxy ch3s  
295 NH3O Ammonia Oxide nh3o  
296 H2POH Phosphinous acid h2poh  
297 H3PO Phosphine oxide h3po  
298 H3O2+ hydrogen peroxide, protonated h3o2+  
299 CH3SeH Methane selenol ch3seh  
300 CH3OH2+ Methanol, protonated ch3oh2+  
301 H2ONH3 Water Ammonia Dimer h2onh3  
302 LiCl- lithium chloride anion licl-  
303 LiCl+ lithium chloride cation licl+  
304 NaF- sodium fluoride anion naf-  
305 KF Potassium Fluoride kf  
306 NaCl- sodium chloride anion nacl-  
307 NaCl+ sodium chloride cation nacl+  
308 KCl Potassium Chloride kcl  
309 CuF Copper monofluoride cuf  
310 LiBr- lithium bromide anion libr-  
311 LiBr+ lithium bromide cation libr+  
312 CuCl Copper monochloride cucl  
313 NaBr Sodium Bromide nabr  
314 NaBr- sodium bromide anion nabr-  
315 NaBr+ sodium bromide cation nabr+  
316 KBr Potassium Bromide kbr  
317 KI Potassium Iodide ki  
318 LiF- lithium fluoride anion lif-  
319 BeF Beryllium monofluoride bef  
320 BeF- Beryllium monofluoride anion bef-  
321 BeF+ Beryllium monofluoride cation bef+  
322 BeCl beryllium monochloride becl  
323 MgF Magnesium monofluoride mgf  
324 MgF- magnesium fluoride anion mgf-  
325 CaF Calcium monofluoride caf  
326 MgCl magnesium monochloride mgcl  
327 MgCl- magnesium monochloride anion mgcl-  
328 MgCl+ magnesium monochloride cation mgcl+  
329 CaCl calcium monochloride cacl  
330 ZnF- Zinc monofluoride anion znf-  
331 ZnF+ Zinc monofluoride cation znf+  
332 ZnCl Zinc monochloride zncl  
333 BeCl- beryllium monochloride anion becl-  
334 BeCl+ beryllium monochloride cation becl+  
335 BF- Boron monofluoride anion bf-  
336 BF+ Boron monofluoride cation bf+  
337 AlF- Aluminum monofluoride anion alf-  
338 AlF+ Aluminum monofluoride cation alf+  
339 BCl boron monochloride bcl  
340 BCl- boron monochloride anion bcl-  
341 BCl+ boron monochloride cation bcl+  
342 AlCl- aluminum monochloride anion alcl-  
343 AlCl+ aluminum monochloride cation alcl+  
344 BBr Boron monobromide bbr  
345 CF- carbon monofluoride anion cf-  
346 CF+ carbon monofluoride cation cf+  
347 CCl carbon monochloride ccl  
348 CCl- carbon monochloride anion ccl-  
349 CCl+ carbon monochloride cation ccl+  
350 SiF- silicon monofluoride anion sif-  
351 SiCl- silicon monochloride anion sicl-  
352 SiCl+ silicon monochloride cation sicl+  
353 NF nitrogen fluoride nf  
354 NF- nitrogen monofluorine anion nf-  
355 NF+ nitrogen monofluoirde cation nf+  
356 NCl- nitrogen monochloride anion ncl-  
357 NCl+ nitrogen monochloride cation ncl+  
358 PF phosphorus monofluoride pf  
359 PF- phosphorus monofluoride anion pf-  
360 PF+ phosphorus monofluoride cation pf+  
361 PCl phosphorus chloride pcl  
362 PCl- phosphorus monochloride anion pcl-  
363 PCl+ phosphorus monochloride cation pcl+  
364 NBr nitrogen monobromide nbr  
365 SbF Antimony monofluoride sbf  
366 SbCl Antimony monochloride sbcl  
367 FO- flourine oxide anion fo-  
368 FO+ fluorine monoxide cation fo+  
369 ClO- chlorine monoxide anion clo-  
370 SF- sulfur monofluoride anion sf-  
371 SCl- sulfur monochloride anion scl-  
372 BrO- Bromine monoxide anion bro-  
373 IO Iodine monoxide io  
374 ClF- clorine monofluoride anion clf-  
375 BrF- bromine fluoride anion brf-  
376 BrF+ bromine fluoride cation brf+  
377 BrCl- bromine chloride anion brcl-  
378 BrCl+ bromine chloride cation brcl+  
379 IF Iodine monofluoride if  
380 ICl Iodine monochloride icl  
381 IBr Iodine monobromide ibr  
382 I2 Iodine diatomic i2  
383 HCCl Chloromethylene hccl  
384 CHBr bromomethylene chbr  
385 DOCl Hypochlorous acid-d docl  
386 HOBr+ Hypobromous acid cation hobr+  
387 FHF Hydrogen difluoride fhf  
388 FHF- Hydrogen difluoride anion fhf-  
389 NH2F monofluoroamine nh2f  
390 H2F2 Hydrogen fluoride dimer h2f2  
391 CD3Cl methyl chloride d3 cd3cl  
392 CH3I methyl iodide ch3i  
393 Ne2 Neon diatomic ne2  
394 C3+ carbon trimer cation c3+  
395 C3H3 Propargyl radical propargyl  
396 C3H3- Propargyl anion c3h3-  
397 C3H3+ cyclopropenyl cation cpr+  
398 C3H3+ Propargyl cation c3h3+  
399 C3H5+ Allyl cation allyl+  
400 CH3CHCH 1-propenyl radical ch3chch  
401 Zn(CH3)2 dimethyl zinc dmz  
402 SiH2(CH3)2 dimethylsilane dms  
403 CuCN Copper cyanide cucn  
404 CN2 3H-Diazirin-3-ylidene cn2  
405 NCN Cyanoimidogen ncn  
406 N3- azide anion n3-  
407 HCNN diazomethyl radical hcnn  
408 CH2N2 diazirine ch2n2  
409 CH2NN diazomethane ch2nn  
410 CH3CN+ Acetonitrile cation ch3cn+  
411 CH3NC methyl isocyanide ch3nc  
412 CH3CHN methylmethaniminyl radical ch3chn  
413 NHCHNH2 aminomethanimine cn2h4  
414 C2H5N Aziridine c2h5n  
415 CH2CHNH2 aminoethene aminoethene  
416 CH2NCH3 N-methylmethanimine nmm  
417 CH3CHNH ethanimine ethanimine  
418 NH2BHNH2 diaminoborane nh2bhnh2  
419 NH2CH2NH2 diaminomethane nh2ch2nh2  
420 CH3NHCH3 Dimethylamine ch3nhch3  
421 NH2CH2NH3+ diaminoethane, protonated pdam  
422 Li2O+ dilithium oxide cation li2o+  
423 CNO- fulminate cno-  
424 NCO- cyanate nco-  
425 SCN thiocyanato radical scn  
426 SCN- thiocyanide anion scn-  
427 BO2 Boron dioxide bo2  
428 BO2- Boron dioxide anion bo2-  
429 BO2+ Boron dioxide cation bo2+  
430 N2O+ Nitrous oxide cation n2o+  
431 NNS Nitrogen sulfide nns  
432 PPO Phosphorus oxide phosphide ppo  
433 CO2- Carbon dioxide anion co2-  
434 CO2+ Carbon dioxide cation co2+  
435 OCS+ Carbonyl sulfide cation cos+  
436 SiO2 silicon dioxide sio2  
437 CS2+ Carbon disulfide cation cs2+  
438 GeS2 Germanium disulfide ges2  
439 NO2- Nitrogen dioxide anion no2-  
440 PO2 Phosphorus dioxide po2  
441 PO2- Phosphorus dioxide anion po2-  
442 PO2+ Phosphorus dioxide cation po2+  
443 AsO2 Aresenic dioxide aso2  
444 O3- Ozone anion o3-  
445 O3+ Ozone cation o3+  
446 SO2- Sulfur dioxide anion so2-  
447 SO2+ Sulfur dioxide cation so2+  
448 S3- Sulfur trimer anion s3-  
449 CS2H+ Carbon disulfide, protonated cs2h+  
450 HNCO Isocyanic acid hnco  
451 HOCN cyanic acid hocn  
452 HCO2- formate anion hco2-  
453 HNNO nitrosoazane hnno  
454 HCOO formate neutral radical hcoo  
455 HOCO+ Hydrocarboxyl cation hoco+  
456 HNO2 Nitrous acid hno2  
457 HNO2+ nitrous acid cation hno2+  
458 CH2CO+ Ketene cation ch2co+  
459 HCCOH ethynol hccoh  
460 Mg(OH)2 Magnesium dihydroxide h2mgo2  
461 CH2O2 Dioxirane diox  
462 H2O3 Hydrogen trioxide h2o3  
463 NaOCH3 Sodium methoxide naoch3  
464 CH2CHO Vinyloxy radical ch2cho  
465 CH3CO Acetyl radical ch3co  
466 CH3CO- Acetyl anion ch3co-  
467 CH3CO+ acetyl cation ch3co+  
468 CH2OOH CH2OOH radical ch2ooh  
469 CH3OO methylperoxy radical ch3oo  
470 CH3OO- methylperoxy anion ch3oo-  
471 CH3OO+ methylperoxy cation ch3oo+  
472 CH2CHOH ethenol ch2choh  
473 H2CONH2+ protonated formamide h2conh2+  
474 NH3CHO+ Formamide, N-Protonated nh3cho+  
475 CH2(OH)2 methanediol ch2o2h2  
476 CH3OOH Methyl peroxide ch3ooh  
477 H2OH2CO water formaldehyde dimer h2oh2co  
478 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
479 CH3CH2O Ethoxy radical ethoxy  
480 CH3OCH2 methoxymethyl radical ch3och2  
481 CH3OHH2O methanol water dimer ch3ohh2o  
482 H2OCH3OH water methanol dimer h2och3oh  
483 ZnF2 Zinc difluoride znf2  
484 FCN Cyanogen fluoride fcn  
485 ClCN chlorocyanogen clcn  
486 BeF2 Beryllium fluoride bef2  
487 MgF2 Magnesium fluoride mgf2  
488 BeCl2 Beryllium chloride becl2  
489 MgCl2 Magnesium dichloride mgcl2  
490 CaCl2 Calcium Chloride cacl2  
491 ZnCl2 Zinc dichloride zncl2  
492 CaF2 Calcium difluoride caf2  
493 BrNO Nitrosyl bromide brno  
494 CF2- Difluoromethylene anion cf2-  
495 CF2+ Difluoromethylene cation cf2+  
496 CCl2 dichloromethylene ccl2  
497 CCl2- dichloromethylene anion ccl2-  
498 CCl2+ dichloromethylene cation ccl2+  
499 SiCl2 Dichlorosilylene sicl2  
500 GeF2 Germanium difluoride gef2  
501 FOO Dioxygen monofluoride radical foo  
502 ClOO chloroperoxy radical cloo  
503 ClOO+ chloroperoxy cation cloo+  
504 OClO+ Chlorine dioxide cation oclo+  
505 ClS2 Sulfur chloride cls2  
506 NF2 Difluoroamino radical nf2  
507 NF2+ Difluoroamino cation nf2+  
508 F2O Difluorine monoxide f2o  
509 SF2- sulfur difluoride anion sf2-  
510 SF2+ sulfur difluoride cation sf2+  
511 Cl2O Dichlorine monoxide cl2o  
512 SCl2 Sulfur dichloride scl2  
513 BrOCl Bromine hypochlorite brocl  
514 BrOBr Bromine oxide brobr  
515 F3- trifluoride anion f3-  
516 Cl3- trichloride anion cl3-  
517 HCCF+ fluoroacetylene cation hccf+  
518 HFCO formyl fluoride hfco  
519 COHCl Formyl chloride cohcl  
520 COHBr Formyl bromide cohbr  
521 BHF2 Difluoroborane bhf2  
522 BHCl2 Borane, dichloro- bhcl2  
523 HOClO Chlorous acid hoclo  
524 CH2FCl fluorochloromethane ch2fcl  
525 CH2CHF+ fluoroethene cation ch2chf+  
526 C2H3Cl Ethene, chloro- ch2chcl  
527 C2H3Br vinyl bromide c2h3br  
528 CH3OCl methyl hypochlorite ch3ocl  
529 C2H5F fluoroethane c2h5f  
530 CH3CH2Cl Ethyl chloride c2h5cl  
531 CH3SiFH2 fluoromethylsilane ch3sifh2  
532 C2H5I Ethyl iodide c2h5i  
533 KrF2 Krypton difluoride krf2  
534 C4+ Carbon tetramer cation c4+  
535 C2H3CCH 1-Buten-3-yne c2h3cch  
536 C4H4 cyclobutadiene cbd  
537 H2CCCCH2 Butatriene h2cccch2  
538 C4H6 Cyclobutene c822355  
539 C4H6 Methylenecyclopropane c6142730  
540 CH2CCHCH3 1,2-Butadiene butad12  
541 CH2CHCHCH2 1,3-Butadiene c106990  
542 CH3CCCH3 2-Butyne c503173  
543 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
544 CH3CHCHCH3 2-Butene, (E)- bute2e  
545 CH3CHCHCH3 2-Butene, (Z)- bute2z  
546 B(CH3)3 trimethylborane bme3  
547 Al(CH3)3 trimethyl aluminum tma  
548 C(CH3)3 Tert-butyl radical tbutyl  
549 CH2CH(CH3)2 Isobutyl radical isobutyl  
550 CH3CHCH2CH3 2-Butyl radical butyl2  
551 CH3CH(CH3)CH3 Isobutane isobutane  
552 SiH(CH3)3 trimethylsilane trimsi  
553 C2N2+ Cyanogen cation c2n2+  
554 P4 Phosphorus tetramer p4  
555 HCCCN Cyanoacetylene hcccn  
556 C3H3N acrylonitrile ch2chcn  
557 CH5N3 Guanidine guanidine  
558 CH6N3+ guanidinium ch6n3+  
559 C3H7N Cyclopropylamine cpram  
560 C3H7N Azetidine azet  
561 C2H8N2 Ethylenediamine ethdiam  
562 CH3NHNHCH3 dimethyl hydrazine dmh  
563 CH3CH(NH2)CH3 2-Propanamine pram2  
564 N(CH3)3 Trimethylamine trimeam  
565 As(CH3)3 trimethyl arsine tmas  
566 Li2O2 dilithium dioxide li2o2  
567 Na2O2 disodium dioxide na2o2  
568 B2O2 Diboron dioxide b2o2  
569 CO3 Carbon trioxide co3  
570 CO3-- carbonate co3--  
571 NO3 Nitrogen trioxide no3  
572 NO3+ nitrogen trioxide cation no3+  
573 SO3- Sulfur trioxide anion so3-  
574 SO3+ Sulfur trioxide cation so3+  
575 SeO3 selenium trioxide seo3  
576 HCO3- bicarbonate anion hco3-  
577 HSO3 Hydroxysulfonyl radical hso3  
578 C2H2CO cyclopropenone c2h2co  
579 HCCCHO 2-propynal hcccho  
580 C2H2O2+ Ethanedial cation c2h2o2+  
581 H2CO3 Carbonic acid h2co3  
582 H2CS3 thiocarbonic acid h2cs3  
583 H2NO3+ Nitric Acid, Protonated h2no3+  
584 CH3COO- acetate anion ch3coo-  
585 CH3ONO Methyl nitrite ch3ono  
586 H3BO3 Boric acid h3bo3  
587 H3CO3+ carbonic acid, protonated h3co3+  
588 C3H4O 2-Propyn-1-ol c107197  
589 C3H4O allenol c9000071  
590 C3H4O Cyclopropanone cpone  
591 C3H4O Methylketene c6004440  
592 NH2CONH2+ Urea cation urea+  
593 NH2CSNH2 Thiourea thiourea  
594 C2H4O2 1,3-dioxetane c2h4o2  
595 CH3COOH Acetic acid ch3cooh  
596 CH3OCHO methyl formate ch3ocho  
597 CHOCH2OH hydroxy acetaldehyde haa  
598 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
599 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
600 HCOOHH2O Formic acid water dimer hcoohh2o  
601 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
602 CH3CONH2 Acetamide acetamide  
603 C2H5OO ethylperoxy radical c2h5oo  
604 C3H6O Propylene oxide prox  
605 CH3COCH3- acetone anion ch3coch3-  
606 C3H6S Thietane thietane  
607 C3H6S Thiirane, methyl- methiirane  
608 CH3CSCH3 Thioacetone ch3csch3  
609 C2H6O2 1,2-Ethanediol ethdiol  
610 CH3OOCH3 dimethylperoxide dmp  
611 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
612 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
613 CH3COHCH3+ acetone, protonated acetoneh+  
614 CH3CHOHCH3 Isopropyl alcohol isoproh  
615 C3H7SH 1-Propanethiol prsh  
616 CH3CHSHCH3 2-Propanethiol isoprsh  
617 CH3SCH2CH3 Ethane, (methylthio)- etsme  
618 H2OCH3OCH3 water dimethylether dimer h2och3och3  
619 Na2F2 Sodium Fluoride Dimer na2f2  
620 Na2Cl2 Disodium dichloride na2cl2  
621 C2F2 difluoroacetylene c2f2  
622 C2Cl2 dichloroacetylene c2cl2  
623 C2Cl2+ dichloroacetylene cation c2cl2+  
624 ClNO2 Nitryl chloride clno2  
625 BrONO Bromine nitrite brono  
626 N2F2 (Z)-Difluorodiazene n2f2_z  
627 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
628 COFCl Carbonic chloride fluoride cofcl  
629 CCl2O Phosgene cl2co  
630 Cl2CS Thiophosgene cl2cs  
631 COBr2 Carbonic dibromide cobr2  
632 BF3 Borane, trifluoro- bf3  
633 BF3- Borane, trifluoro- anion bf3-  
634 AlF3 Aluminum trifluoride alf3  
635 AlF2Cl Aluminum chloride difluoride alclf2  
636 AlFCl2 Aluminum dichloride fluoride alcl2f  
637 AlCl3 Aluminum trichloride alcl3  
638 BBr3 Boron tribromide bbr3  
639 AlBr3 Aluminum Bromide albr3  
640 ClO3 Chlorine trioxide clo3  
641 ClO3- chlorate anion clo3-  
642 BrO3- Bromate anion bro3-  
643 CF3 Trifluoromethyl radical cf3  
644 CCl3 Trichloromethyl radical ccl3  
645 CCl3- Trichloromethyl anion ccl3-  
646 CCl3+ Trichloromethyl cation ccl3+  
647 SiCl3 trichlorosilyl radical sicl3  
648 SiCl3+ trichlorosilyl cation sicl3+  
649 FOOF Perfluoroperoxide foof  
650 F2SO Thionyl Fluoride f2so  
651 FSSF Difluorodisulfane fssf  
652 S2F2 Thio-thionyl fluoride s2f2  
653 SOCl2 thionyl chloride socl2  
654 SeOCl2 selenium oxychloride seocl2  
655 NF3- Nitrogen trifluoride anion nf3-  
656 NF3+ Nitrogen trifluoride cation nf3+  
657 PF3 Phosphorus trifluoride pf3  
658 AsF3 Arsenic trifluoride asf3  
659 PCl3 Phosphorus trichloride pcl3  
660 PBr3 Phosphorus tribromide pbr3  
661 AsBr3 Arsenic tribromide asbr3  
662 ClSSCl Disulfur dichloride s2cl2  
663 SF3 Sulfur trifluoride sf3  
664 BrF3 Bromine trifluoride brf3  
665 CHF2Cl difluorochloromethane chf2cl  
666 CHFCl2 fluorodichloromethane chfcl2  
667 CDCl3 trichloromethane-d cdcl3  
668 CHCl3 Chloroform chcl3  
669 SiHCl3 Trichlorosilane sihcl3  
670 CHCl2I dichloroiodomethane chcl2i  
671 CHClBr2 Methane, dibromochloro- chclbr2  
672 CHBr3 bromoform chbr3  
673 CHI3 Iodoform chi3  
674 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
675 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
676 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
677 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
678 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
679 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
680 C2H2Br2 1,1-dibromoethene c2h2br2  
681 CH2FCHO Fluoroacetaldehyde ch2fcho  
682 CH3COF Acetyl fluoride ch3cof  
683 CH2ClCHO chloroacetaldehyde ch2clcho  
684 CH3COCl Acetyl Chloride ch3cocl  
685 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
686 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
687 CH2CFCH3 2-fluoropropene 2fpro  
688 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
689 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
690 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
691 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
692 CH3CH2CH2Br n-propyl bromide prbr  
693 CH3CHBrCH3 i-propyl bromide iprbr  
694 C3H9O+ trimethyl oxonium cation c3h9o+  
695 C5H5 cyclopentadienyl radical c5h5  
696 C5H5- cylopentadienyl anion c5h5-  
697 C5H6 1,3-Cyclopentadiene c542927  
698 C5H6 1-Buten-3-yne, 2-methyl- c78808  
699 C5H6 3-Penten-1-yne, (E)- c2004695  
700 C5H6 3-Penten-1-yne, (Z)- c1574409  
701 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
702 C5H6 Cyclopropylacetylene c6746947  
703 C5H7 1,3-pentadienyl radical pdyl  
704 C5H7 cyclopentenyl radical cpyl  
705 C5H8 1,2-Butadiene, 3-methyl- c598254  
706 C5H8 1,2-Pentadiene c591957  
707 C5H8 1,3-Butadiene, 2-methyl- c78795  
708 C5H8 1,3-Pentadiene, (E)- c2004708  
709 C5H8 1,3-Pentadiene, (Z)- c1574410  
710 C5H8 1,4-Pentadiene c591935  
711 C5H8 1-pentyne a1pentyne  
712 C5H8 2,3-Pentadiene c591968  
713 C5H8 Cyclobutane, methylene- c1120565  
714 C5H8 Cyclopentene c142290  
715 CH3CCCH2CH3 2-Pentyne 2pentyne  
716 C5H10 1-Butene, 2-methyl- c563462  
717 C5H10 2-Butene, 2-methyl- c513359  
718 C5H10 2-Pentene, (E)- c646048  
719 C5H10 2-Pentene, (Z)- c627203  
720 C5H10 Cyclopentane c287923  
721 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
722 CH2CHCH2CH2CH3 1-pentene pentene  
723 C5H11 2-Methylbut-2-yl radical c4348350  
724 C5H12 Butane, 2-methyl- buta2  
725 C5H12 Pentane pentane  
726 C5H12 Propane, 2,2-dimethyl- neopentane  
727 Si(CH3)4 tetramethylsilane tms  
728 N2O3 Dinitrogen trioxide n2o3  
729 C3H2N2 Malononitrile c3h2n2  
730 C2H3N3 1H-1,2,4-Triazole c288880  
731 C3H4N2 1H-Pyrazole 1hpyraz  
732 C4H5N (E)-2-Butenenitrile c627269  
733 C4H5N (Z)-2-Butenenitrile c1190767  
734 C4H5N 2H-pyrrole pyrrole2  
735 C4H5N 3H-pyrrole pyrrole3  
736 C4H5N Cyclopropanecarbonitrile c5500210  
737 CH2CHCH2CN Allylcyanide ch2chch2cn  
738 C3H6N2 3-Aminopropionitrile c151188  
739 C5H8 Bicyclo[2.1.0]pentane c185944  
740 C5H8 Spiropentane c157404  
741 C4H9N Cyclobutylamine cbam  
742 C4H9N Pyrrolidine pyrrolidine  
743 C3H10N2 1,2-Diaminopropane diampr12  
744 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
745 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
746 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
747 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
748 NC4H12+ tetramethyl ammonium cation nc4h12+  
749 C3O2+ Carbon suboxide cation c3o2+  
750 CaCO3 Calcium Carbonate caco3  
751 ONONO Nitrosyl nitrite onono  
752 PO4--- phosphate po4---  
753 SO4-- sulfate so4--  
754 HOONO2 peroxy nitric acid hoono2  
755 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
756 C3H2O2 Propiolic acid c3h2o2  
757 CHOCOOH oxo acetic acid oaa  
758 H2SO4 Sulfuric acid h2so4  
759 H2SeO4 Selenic acid h2seo4  
760 CH3C(O)OO acetyl peroxy radical ch3coo2  
761 CH3NO3 Methyl nitrate ch3no3  
762 H3PO4 Phosphoric Acid h3po4  
763 C4H4O Furan furan  
764 C4H4O+ Furan cation furan+  
765 C4H4S Thiophene furans  
766 C3H4O2 β–Propiolactone beta  
767 C3H4O2 2-Propenoic acid propenoic2  
768 C3H4O2 Methyl glyoxal megly  
769 C3H4O2 propanedial propanedial  
770 C3H4O2 propenalol propenalol  
771 HOCHCCHOH allenediol aldiol  
772 C2H4O3 1,2,3-trioxolane c2h4o3  
773 C2H4O3 trioxolane124 triox  
774 HOCH2COOH Hydroxyacetic acid hac  
775 CH2CHCONH2 Acrylamide c79061  
776 CH5N3S Hydrazinecarbothioamide c79196  
777 H2NCH2COOH Glycine glycine  
778 C4H6O cis-2-butenal butenal2c  
779 C4H6O Cyclobutanone cbutone  
780 C4H6O Furan, 2,3-dihydro- furan23h  
781 C4H6O Furan, 2,5-dihydro- furan25h  
782 CH2CHOCHCH2 Vinyl ether vinylether  
783 CHOCHCHCH3 2-Butenal butenal2  
784 C4H6S Thiophene, 2,3-dihydro- thiop23h  
785 C4H6S Thiophene, 2,5-dihydro- thiop25h  
786 C2H6N2O Urea, methyl- c598505  
787 C3H6O2 1,3-Dioxolane dioxolane  
788 CH3COOCH3 methyl acetate aame  
789 CH3SSSCH3 dimethyl trisulfide c2h6s3  
790 C3H7NO dimethylformamide dmf  
791 C3H7NO Propanamide propanam  
792 C2H3OC2H5 Ethene, ethoxy- c109922  
793 C4H8O Cyclobutanol c2919235  
794 C4H8O Furan, tetrahydro- thf  
795 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
796 CH3COCH2CH3 2-Butanone buta2one  
797 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
798 CHOCH2CH2CH3 Butanal butanal  
799 C3H8O2 1,3-Propanediol c504632  
800 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
801 C3H8O2 Methane, dimethoxy- c109875  
802 C3H8O2 Propylene glycol c57556  
803 C3H8S2 1,3-Propanedithiol c109808  
804 C4H10O 1-Propanol, 2-methyl- c78831  
805 C4H10O 2-Butanol, (.+/-.)- butanol2  
806 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
807 C4H10O Propane, 2-methoxy- c598538  
808 C4H10O+ 1-Butanol cation butanol1+  
809 C2H5SC2H5 Diethyl sulfide etset  
810 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
811 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
812 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
813 FNO3 Fluorine nitrate fno3  
814 ClONO2 Chlorine nitrate clono2  
815 TiCl4 Titanium tetrachloride ticl4  
816 ClO4- perchlorate anion clo4-  
817 BF4- tetrafluoroboron anion bf4-  
818 ClFO3 Perchloryl fluoride clfo3  
819 SO2F2 Sulfuryl fluoride so2f2  
820 SO2Cl2 Sulfuryl chloride so2cl2  
821 F3NO Nitrogen trifluoride oxide f3no  
822 F3PO Phosphoryl fluoride pf3o  
823 Cl3PO Phosphoryl chloride pcl3o  
824 CF4 Carbon tetrafluoride cf4  
825 SiF4 Silicon tetrafluoride sif4  
826 CFCl3 Trichloromonofluoromethane cfcl3  
827 CCl4+ Carbon tetrachloride cation ccl4+  
828 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
829 SiCl4 Silane, tetrachloro- sicl4  
830 CF3I trifluoroiodomethane cf3i  
831 CBrCl3 Methane, bromotrichloro- cbrcl3  
832 CBr2F2 Methane, dibromodifluoro- cbr2f2  
833 GeCl4 Germanium Tetrachloride gecl4  
834 CBr3I tribromoiododmethane cbr3i  
835 C2HF3 Trifluoroethylene c2hf3  
836 C2HF3+ Trifluoroethylene cation c2hf3+  
837 CHClCCl2 Trichloroethylene chclccl2  
838 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
839 HClO4 perchloric acid hclo4  
840 HSO3F Fluorosulfonic acid hso3f  
841 CF3OH trifluoromethanol cf3oh  
842 CHClCCHCl 1,3-dichloroallene chclcchcl  
843 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
844 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
845 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
846 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
847 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
848 SiCl3CH3 methyltrichlorosilane sicl3ch3  
849 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
850 NH3BCl3 Amminetrichloroboron nh3bcl3  
851 C3H5ClO Oxirane, (chloromethyl)- c106898  
852 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
853 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
854 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
855 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
856 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
857 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
858 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
859 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
860 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
861 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
862 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
863 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
864 C4H9F 1-fluorobutane butaf1  
865 CH3CHFCH2CH3 2-fluorobutane butaf2  
866 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
867 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
868 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
869 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
870 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
871 C6H4 Benzyne benzyne  
872 C6H5 phenyl phenyl  
873 C6H5- phenyl anion phenyl-  
874 C6H6 2,4-Hexadiyne hexadiyne  
875 C6H6 3,4-Dimethylenecyclobutene cb34m  
876 C6H6+ Benzene cation c6h6+  
877 C6H8 (E)-hexa-1,3,5-triene c821078  
878 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
879 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
880 C6H8 1,3-Cyclohexadiene cyhexadiene13  
881 C6H8 1,4-Cyclohexadiene cyhexadiene14  
882 C6H8 3-Methylenecyclopentene c930267  
883 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
884 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
885 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
886 C6H10 1,3-Hexadiene, (E)- hexdi13e  
887 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
888 C6H10 1,4-Hexadiene, (E)- hexdi14t  
889 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
890 C6H10 1-Butyne, 3,3-dimethyl- c917920  
891 C6H10 1-Hexyne hexyne1  
892 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
893 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
894 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
895 C6H10 2-Hexyne c764352  
896 C6H10 cyclohexene cyclohexene  
897 C6H10 Cyclopentene, 1-methyl- c693890  
898 C6H10 Cyclopentene, 3-methyl- c1120623  
899 C6H10 Cyclopentene, 4-methyl- c1759815  
900 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
901 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
902 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
903 C6H12 (E)-2-Hexene e2hexene  
904 C6H12 (E)-3-methylpent-2-ene c616126  
905 C6H12 (Z)-3-methylpent-2-ene c922623  
906 C6H12 (Z)-hex-2-ene z2hexene  
907 C6H12 2,3-dimethyl-but-2-ene tmeet  
908 C6H12 3-methylenepentane c760214  
909 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
910 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
911 C6H12 Cyclohexane cyclohexane  
912 C6H12 Cyclopentane, methyl- c96377  
913 C6H12 Ethylcyclobutane c4806615  
914 C6H14 Butane, 2,2-dimethyl- buta22  
915 C6H14 Butane, 2,3-dimethyl- buta23  
916 C6H14 Hexane hexane  
917 C6H14 Pentane, 2-methyl- penta2  
918 C6H14 Pentane, 3-methyl- penta3  
919 C4N2 2-Butynedinitrile c4n2  
920 C2H2N4 sym-tetrazine ttz  
921 C3H3N3 1,3,5-Triazine triazine135  
922 CH3N5 5-Aminotetrazole c4418615  
923 C4H4N2 1,3-Diazine diazine13  
924 C4H4N2 Pyrazine pyrazine  
925 C4H4N2 Pyridazine pyridazine  
926 C4H4N2 Succinonitrile c110612  
927 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
928 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
929 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
930 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
931 C5H5N E-2,4-pentadienenitrile bdcn  
932 C5H5N Pyridine pyridine  
933 B3N3H6 borazine borazine  
934 C6H6 Fulvene fulvene  
935 C4H6N2 1H-Imidazole, 2-methyl- c693981  
936 C5H7N (E)-2-Pentenenitrile c26294984  
937 C5H7N (E)-3-Pentenenitrile c16529661  
938 C5H7N (Z)-2-Pentenenitrile c25899507  
939 C5H7N 1H-Pyrrole, 1-methyl- c96548  
940 C5H7N Cyclobutanecarbonitrile c4426113  
941 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
942 C5H9N Butanenitrile, 2-methyl- c18936179  
943 C5H9N Pentanenitrile c110598  
944 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
945 C6H10 Bicyclo[3.1.0]hexane c285585  
946 C5H11N Cyclopentanamine cypentam  
947 C5H11N Piperidine piper  
948 C4H12N2 1,2-Butanediamine c4426486  
949 C4H12N2 2-Methyl-1,2-propanediamine c811938  
950 Li2CO3 Lithium Carbonate li2co3  
951 Na2CO3 Sodium Carbonate na2co3  
952 C2O4-- oxalate anion c2o4  
953 C2H3NO3 Oxamic acid oxamic  
954 C4H4O2 2(5H)-Furanone furanone  
955 C4H4O2 2-Oxetanone, 4-methylene- c674828  
956 C2H4N2O2 Oxalamide oxalamide  
957 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
958 C3H4S3 1,3-Dithiolane-2-thione c822388  
959 C2H4O4 Formic acid dimer fadimer  
960 C4H5NO 3-Methylisoxazole isox3m  
961 C4H5NO Isoxazole, 5-methyl- c5765446  
962 C4H5NS 4-Methylthiazole c693958  
963 C5H6O 2-methylfuran furan2m  
964 C5H6O 3-Methylfuran furan3m  
965 C5H6S Thiophene, 2-methyl- c554143  
966 C5H6S Thiophene, 3-methyl- c616444  
967 C4H6O2 2,3-Butanedione c431038  
968 C4H6O2 2-Propenoic acid, methyl ester c96333  
969 C4H6O2 Crotonic Acid crot  
970 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
971 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
972 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
973 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
974 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
975 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
976 C4H6OS Vinyl sulfoxide c1115157  
977 CH6N4S Carbonothioic dihydrazide thiacarb  
978 C2H6N2O2 (E)-Azodioxymethane c37765154  
979 C2H6N2O2 Dimethylnitroamine c4164287  
980 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
981 C2H6O3S Sulfurous acid, dimethyl ester c616422  
982 C4H7NO 2-Pyrrolidinone c616455  
983 C4H7NO Ethoxyacetonitrile etoaccn  
984 C4H7NO Methacrylamide c79390  
985 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
986 HCONH2CN2H4 formamide aminomethanimine dimer d13  
987 C3H7ONO Propyl nitrite prono  
988 CH3CH(CH3)ONO Isopropyl nitrite c541424  
989 CH3CH(NH2)COOH Alanine alanine  
990 CH3NHCH2COOH Sarcosine sarcosine  
991 NH2CH2CH2COOH β–alanine betaalanine  
992 NH2COOC2H5 Urethane urethane  
993 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
994 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
995 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
996 NH2CONHC2H5 Urea, ethyl- c625525  
997 C4H8O2 1,3-Dioxane dioxan13  
998 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
999 C4H8O2 1,4-Dioxane dioxan14  
1000 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
1001 C4H8OS s-Ethyl thioacetate c625605  
1002 C3H8O3 1,2,3-Propanetriol glycerin  
1003 C3H8O2S (Methylsulfonyl)ethane c594434  
1004 C4H9NO Butanamide c541355  
1005 C4H9NO Propanamide, 2-methyl- c563837  
1006 C5H10O 2-Butanone, 3-methyl- c563804  
1007 C5H10O 2H-Pyran, tetrahydro- c142687  
1008 C5H10O 2-Pentanone mpk  
1009 C5H10O Cyclopentanol c96413  
1010 C5H10O Oxetane, 3,3-dimethyl- c6921353  
1011 C5H10O Pentanal pal  
1012 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
1013 C5H10S 3-Ethylthio-1-propene c5296628  
1014 C5H10S Cyclopentanethiol c1679078  
1015 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
1016 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
1017 C4H10O2 1,1-Dimethoxyethane c534156  
1018 C4H10O2 1,3-Butanediol budiol13  
1019 C4H10O2 1,4-Butanediol budiol14  
1020 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
1021 C4H10OS Diethyl sulfoxide c70291  
1022 C4H10S2 1,4-Butanedithiol budisl14  
1023 C4H11NO Diethylhydroxylamine c3710847  
1024 C5H12O 1-Butanol, 2-methyl- c137326  
1025 C5H12O 1-Butanol, 3-methyl- c123513  
1026 C5H12O 1-Pentanol pentanol1  
1027 C5H12O 2-Butanol, 3-methyl- c598754  
1028 C5H12O 2-Pentanol peol2  
1029 C5H12O 3-Pentanol pentan3ol  
1030 C5H12O Butane, 1-methoxy- meobu  
1031 C5H12O Propane, 1-ethoxy- proet  
1032 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1033 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1034 C5H12S 1-Butanethiol, 3-methyl- c541311  
1035 C5H12S 1-Pentanethiol c110667  
1036 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1037 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1038 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1039 C5H12S Butane, 1-(methylthio)- c628295  
1040 C5H12S Ethyl propyl sulfide c4110503  
1041 C5H12S Propane, 2-(ethylthio)- c5145993  
1042 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1043 CF3CN Acetonitrile, trifluoro- cf3cn  
1044 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1045 B2F4 Diboron tetrafluoride b2f4  
1046 C2F4 Tetrafluoroethylene c2f4  
1047 C2F4+ Tetrafluoroethylene cation c2f4+  
1048 C2FCl3 fluorotrichloroethene c2fcl3  
1049 C2Cl4 Tetrachloroethylene c2cl4  
1050 AsF5 Arsenic pentafluoride asf5  
1051 PCl5 Phosphorus pentachloride pcl5  
1052 SF5 Sulfur pentafluoride sf5  
1053 SbCl5 Antimony pentachloride sbcl5  
1054 BrF5 bromine pentafluoride brf5  
1055 ClF5 chlorinepentafluoride clf5  
1056 CF3CHO trifluoroacetaldehyde cf3cho  
1057 CCl3CHO trichloroacetaldehyde ccl3cho  
1058 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1059 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1060 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1061 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1062 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1063 C4H8Cl2 1,4-Dichlorobutane c110565  
1064 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1065 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1066 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1067 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1068 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1069 C5H11Cl Pentane, 1-chloro- pencl1  
1070 C6H5CH2 benzyl radical benzyl  
1071 C6H5CH3 toluene toluene  
1072 C7H8 cycloheptatriene cht  
1073 C7H8 Norbornadiene norbor  
1074 C7H8 Quadricyclane qucy  
1075 C7H12 Norbornane nor  
1076 C7H14 cycloheptane c7h14  
1077 C7H16 2-methylhexane 2mhex  
1078 C7H16 3-methylhexane hex3m  
1079 C7H16 heptane heptane  
1080 C6H7N 2-Methylpyridine mp  
1081 C6H5NH2 aniline aniline  
1082 C6H13N 2-Methylpiperidine pip2m  
1083 C6H13N cyclohexanamine cham  
1084 C6H15N triethylamine tea  
1085 N2O5 Dinitrogen pentoxide n2o5  
1086 C4H2O3 Maleic Anhydride malan  
1087 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1088 C6H5O phenoxy radical phenoxy  
1089 C5H5NO 2(1H)-Pyridinone c72762006  
1090 C5H5NO 2(3H)-Pyridinone c9000048  
1091 C5H5NO 2(5H)-Pyridinone c9000037  
1092 C5H5NO 2-Pyridinol c109104  
1093 C5H5NO 3(2H)-Pyridinone c9000004  
1094 C5H5NO 3(4H)-Pyridinone c9000026  
1095 C5H5NO 3(6H)-Pyridinone c9000015  
1096 C5H5NO 3-Pyridinol c109002  
1097 C5H5NO 4(1H)-Pryidinone c9000060  
1098 C5H5NO 4(3H)-Pryidinone c9000059  
1099 C5H5NO 4-Pyridinol c626642  
1100 C6H5OH phenol phenol  
1101 C6H6O 2,4-Cyclohexadienone c24599573  
1102 C6H5SH Benzenethiol phsh  
1103 C4H8O2S Sulfolane sulfolane  
1104 CH(C2H3)3 trivinyl methane tvm  
1105 C6H10O cyclohexanone chexo  
1106 C6H12O hexanal c6h12o  
1107 C3H7OC3H7 di-n-propyl ether propr  
1108 CF3COCl trifluoroacetyl chloride cf3cocl  
1109 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1110 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1111 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1112 CCl3CHCl2 pentachloroethane ccl3chcl2  
1113 C6H5F Fluorobenzene bzf  
1114 C6H5Cl chlorobenzene bzcl  
1115 C6H5Br bromobenzene bzbr  
1116 C6H5CCH phenylacetylene phac  
1117 C8H6 benzocyclobutadiene bcbd  
1118 C8H6 Pentalene pentalene  
1119 C6H5CHCH2 Styrene styrene  
1120 C8H8 cyclooctatetraene cot  
1121 C6H5CH2CH3 Ethylbenzene etbz  
1122 CH3C6H4CH3 meta-xylene mxylene  
1123 CH3C6H4CH3 paraxylene pxylene  
1124 C8H18 Octane c8h18  
1125 C6H5CN phenyl cyanide phcn  
1126 C4O4-- squarate dianion c4o4--  
1127 S8 Octasulfur s8  
1128 C6H4O2 parabenzoquinone pbq  
1129 C4H4N2O2 Uracil uracil  
1130 C6H5OCH3 Anisole anisole  
1131 C6H12O2 Methyl pivalate c598981  
1132 C6H12O2 Hexanoic acid hexa  
1133 C4F4 tetrafluorcyclobutadiene c4f4  
1134 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1135 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1136 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1137 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1138 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1139 C2F6 hexafluoroethane c2f6  
1140 IF7 Iodine heptafluoride if7  
1141 C6H4F2 metadifluorobenzene mdfb  
1142 C6H4F2 orthodifluorobenzene odfb  
1143 C9H8 Indene indene  
1144 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1145 C9H12 n-propyl benzene prbz  
1146 C5H4N4 purine purine  
1147 C8H7N Indole indole  
1148 C6H5NO2 Nitrobenzene c6h5no2  
1149 C6H5COOH benzoic acid benzo  
1150 CH3COC6H5 acetophenone acph  
1151 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1152 C10H16 adamantane adamantane  
1153 C6N4 Tetracyanoethylene tcne  
1154 C6N4- tetracyanoethylene anion tcne-  
1155 C4F6 perfluorobutadiene c4f6  
1156 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1157 C3F8 perfluoropropane c3f8  
1158 Fe(CO)5 Iron pentacarbonyl ipc  
1159 Fe(C5H5)2 ferrocene fecp2  
1160 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1161 C12H8 Acenaphthylene acenaph  
1162 C12H10 biphenyl biphenyl  
1163 C12H10 Heptalene heptalene  
1164 C6F6 hexafluorobenzene c6f6  
1165 C14H10 Anthracene anth  
1166 C14H10 Phenanthrene phenanthrene  
1167 C16H10 Pyrene pyrene  
1168 C18H12 Tetracene tetracene