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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 /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 2SKh
12 Li- Lithium atom anion 1SKh
13 K Potassium 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 Mg Magnesium atom 1SKh
19 BeH beryllium monohydride 2ΣC∞v
20 MgH magnesium monohydride 2ΣC∞v
21 TiH Titanium monohydride 4ΦC∞v
22 ZnH+ Zinc, protonated   
23 BeH2+ Beryllium dihydride cation   
24 MgH2 magnesium dihydride 1ΣgD∞h
25 B Boron atom 2PKh
26 Al Aluminum atom 2PKh
27 Al- Aluminum atom anion 3PKh
28 Al+ Aluminum atom cation 1SKh
29 Sc Scandium atom 2DKh
30 Sc+ Scandium cation 3DKh
31 Ga Gallium atom 2P 
32 Ga- Gallium atom anion 3POh
33 Ga+ Gallium atom cation 1S 
34 BH Boron monohydride 1ΣC∞v
35 BH Boron monohydride 3ΠC∞v
36 ScH Scandium monohydride 1ΣC∞v
37 ScH+ Scandium monohydride cation 2ΣC∞v
38 GaH Gallium monohydride 1ΣC∞v
39 GaH+ Gallium monohydride cation 2ΣC∞v
40 BH3+ boron trihydride cation 2B2C2v
41 BH3+ boron trihydride cation  C2v
42 AlH3 aluminum trihydride 1A1'D3h
43 AlH3- aluminum trihydride anion  C3v
44 ScH3 Scandium trihydride 1A1'D3h
45 ScH3 Scandium trihydride 1A1C3v
46 BH4 borohydride 2B2C2v
47 BH4- borohydride anion 1A1Td
48 C Carbon atom 3P0Kh
49 C- Carbon atom anion 2DKh
50 Si Silicon atom 3PKh
51 Si Silicon atom 1SKh
52 Si- Silicon atom anion 4SKh
53 Ge Germanium atom 3PKh
54 Ge- Germanium anion 4SKh
55 Ge+ Germanium cation 2PKh
56 Sn Tin atom   
57 Sn+ Tin cation   
58 CH Methylidyne 2Π1/2C∞v
59 SiH Silylidyne 2ΠC∞v
60 SiH+ silicon monohydride cation 1ΣC∞v
61 GeH germylidene 2ΠC∞v
62 GeH+ Germaniun monohyrdide cation 1ΣC∞v
63 CH2 Methylene 3B1C2v
64 CH2 Methylene 3ΣGD∞h
65 CH2 Methylene 1A1C2v
66 CH2- methylene anion 2B1C2v
67 CH2+ methylene cation 2A1C2v
68 CH2+ methylene cation 2ΠD∞h
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 GeH3 Germyl radical 2A1C3v
76 GeH3+ germyl cation 1A1'D3h
77 CH4 Methane 1A1Td
78 CH4- Methane anion 2A1Td
79 CH4- Methane anion 2A1C3v
80 SiH2D2 silane-d2   
81 SiH4 Silane 1A1Td
82 GeH4 Germane 1A1Td
83 SnH4 Stannane   
84 SiH5+ Silane, protonated   
85 N Nitrogen atom 4SKh
86 P Phosphorus atom 4SKh
87 V Vanadium atom 4FKh
88 V+ Vanadium atom cation 5DKh
89 As Arsenic atomic 4SKh
90 As- Arsenic anion 3PKh
91 As+ Arsenic cation 3PKh
92 Sb Antimony atom   
93 PH phosphorus monohydride 3Σ-C∞v
94 AsH Arsenic monohydride 3ΣC∞v
95 SbH Antimony monohydride   
96 NH2 Amino radical 2B1C2v
97 NH2+ Amino cation 3B1C2v
98 NH2+ Amino cation 1A1C2v
99 NH3 Ammonia 1A1C3v
100 NH3- Ammonia anion 2A1C3v
101 NH3+ ammonia cation 2A2"D3h
102 PH3 Phosphine 1A1C3v
103 PH3+ Phosphine cation 2A1C3v
104 AsH3 Arsine 1A1C3v
105 AsH3+ Arsine cation 2A1C3v
106 SbH3 Stibine   
107 AsH4+ Arsonium   
108 NH4 Ammonium radical   
109 NH4+ ammonium cation 1A1Td
110 PH4 Phosphoranyl radical   
111 PH4+ phosphonium cation   
112 O Oxygen atom 3SKh
113 S Sulfur atom 3PKh
114 S Sulfur atom   
115 S- Sulfur atom anion 2PKh
116 S+ Sulfur atom cation 4SKh
117 Se Selenium atom 3PKh
118 Se- Selenium atom anion 2PKh
119 Se+ Selenium atom cation 4SKh
120 Te Tellurium atom   
121 Te+ Tellurium atom cation   
122 OH Hydroxyl radical 2ΠC∞v
123 OH- hydroxide anion 1ΣC∞v
124 OH+ hydoxyl cation 3ΣC∞v
125 HS Mercapto radical 2ΠC∞v
126 HS- mercapto anion 1ΣC∞v
127 HS+ sulfur monohydride cation 3ΣC∞v
128 CrH Chromium hydride 6ΣC∞v
129 CrH+ Chromium hydride cation 5ΣC∞v
130 HSe Selenium monohydride 2ΠC∞v
131 HSe- selenium monohydride anion 1ΣC∞v
132 HSe+ selenium monohydride cation 3ΣC∞v
133 TeH Telluryl radical   
134 H2O Water 1A1C2v
135 H2O- water anion 2A1C2v
136 H2O- water anion 2A'Cs
137 H2O+ water cation 2B1C2v
138 HDO Water-d1 1A1C2v
139 H2S Hydrogen sulfide 1A1C2v
140 H2S+ Hydrogen sulfide cation 2B1C2v
141 H2Se Hydrogen selenide 1A1C2v
142 H2Se+ Hydrogen selenide cation 2B1C2v
143 H2Te Hydrogen Telluride   
144 H3O+ hydronium cation 1A1C3v
145 H3S+ Sulfonium cation 1A1C3v
146 H3Se+ Hydrogen Selenide, protonated 1A1C3v
147 F Fluorine atom 2PKh
148 F- Fluorine atom anion 1SKh
149 F+ Fluorine atom cation 3SKh
150 F+ Fluorine atom cation 1DKh
151 Cl Chlorine atom 2PKh
152 Cl- Chlorine atom anion 1SKh
153 Cl+ Chlorine atom cation 3PKh
154 Cl+ Chlorine atom cation 1DKh
155 Br Bromine atom 2PKh
156 Br- Bromine atom anion 1SKh
157 Br+ Bromine atom cation 3PKh
158 HF Hydrogen fluoride 1ΣC∞v
159 HF- hydrogen fluoride anion 2ΣC∞v
160 HF+ hydrogen fluoride cation 2ΠC∞v
161 HCl Hydrogen chloride 1ΣC∞v
162 HCl- hydrogen chloride anion 2ΣC∞v
163 HCl+ hydrogen chloride cation 2ΠC∞v
164 HBr hydrogen bromide 1ΣC∞v
165 HBr- hydrogen bromide anion 2ΣC∞v
166 HBr+ hydrogen bromide cation 2ΠC∞v
167 H2Cl+ dihydrogen monochloride cation 1A1C2v
168 H2Br+ protonated hydrogen bromide 2A1C2v
169 Ne Neon atom 1SKh
170 Ne Neon atom   
171 Kr Krypton atom 1SKh
172 Kr+ Krypton cation 2PKh
173 Xe Xenon atom 1SKh
174 HeLi+ Helium Lithium cation   
175 NeH neon hydrogen 2ΣC∞v
176 ArH+ Argon hydride cation 1ΣC∞v
177 KrH+ Protonated Krypton 1ΣC∞v
178 XeH+ Xenon, protonated 1ΣC∞v
179 H2Ar H2 Ar dimer 1ΣC∞v
180 NaLi lithium sodium 1ΣC∞v
181 Na2 Sodium diatomic 1ΣgD∞h
182 Na2- sodium diatomic anion 2ΣuD∞h
183 Na2+ sodium diatomic cation 2ΣgD∞h
184 NaK+ Sodium Potassium diatomic cation 1
185 Be2 Beryllium diatomic 1ΣgD∞h
186 BeMg Beryllium Magnesium 1ΣC∞v
187 LiB Lithium boride 3ΠC∞v
188 LiAl Lithium Aluminum   
189 NaAl Sodium aluminum 1ΣC∞v
190 BeB Beryllium monoboride 2ΠC∞v
191 B2 Boron diatomic 3ΣgD∞h
192 B2 Boron diatomic 1ΣgD∞h
193 B2 Boron diatomic 5ΣuD∞h
194 B2+ Boron diatomic cation 2ΠD∞h
195 BAl Boron Aluminum 3ΣC∞v
196 BGa Boron Gallium 3ΣC∞v
197 AlGa Aluminum Gallium 3ΣC∞v
198 AlGa Aluminum Gallium 1ΣC∞v
199 Ga2 Gallium diatomic 3Piu 
200 HBBH Diborane(2) 3ΣGD∞h
201 B2H4 Diborane(4) D2d 1A1D2d
202 HBHHBH Diborane(4) C2V 1A1C2v
203 B2H6 Diborane 1AgD2h
204 B2H6+ Diborane cation   
205 Al2H6 dialane 1AGD2h
206 Ga2H6 digallane 1AGD2h
207 BeC Beryllium Carbide 3Σ-C∞v
208 BeC Beryllium Carbide   
209 CaC Calcium monocarbide   
210 AlC Aluminum carbide 4ΣC∞v
211 BSi Boron silicide 4ΣC∞v
212 BSi Boron silicide 2ΣC∞v
213 C2 Carbon diatomic 1Σg+D∞h
214 C2 Carbon diatomic 3Σg- 
215 C2+ carbon diatomic cation 4ΣgD∞h
216 SiC silicon monocarbide 3ΣC∞v
217 SiC silicon monocarbide 1ΣC∞v
218 GeC Germanium monocarbide 1ΣC∞v
219 SiGe Silicon Germanium   
220 C2H Ethynyl radical 2ΣC∞v
221 C2H- Ethynyl anion 1ΣC∞v
222 C2H2 Acetylene 1ΣgD∞h
223 C2H2+ acetylene cation 2ΠuD∞h
224 C2H2+ acetylene cation   
225 H2CC- vinylidene anion   
226 HCCH- acetylene anion   
227 HCCH- acetylene anion   
228 Si2H2 disilyne   
229 Si2H2 disilyne   
230 Si2H2 disilyne   
231 Si2H2 disilyne   
232 CH3Li methyl lithium 1A1C3v
233 CH2BH methyleneborane 1A1C2v
234 C2H3 vinyl 2A'Cs
235 C2H3- vinyl anion 1A'Cs
236 C2H3+ vinyl cation 1A1C2V bridging H
237 C2H3+ vinyl cation 1A1C2V HCCH2
238 C2H4 Ethylene 1AgD2h
239 C2H4- Ethylene anion 2AgC2h
240 C2H4+ Ethylene cation 2B3D2
241 Si2H4 Disilene   
242 Si2H4 Disilene   
243 Si2H4 Disilene   
244 CH3BH2 methylborane 1A'Cs
245 C2H5 Ethyl radical 2A'Cs
246 C2H5- Ethyl anion 1A'Cs
247 C2H6 Ethane 1A1gD3d
248 C2H6+ ethane cation 2AgCi
249 Si2H6 disilane 1EuD3d
250 LiN Lithium Nitride 3ΣC∞v
251 LiP Lithium monophosphide   
252 LiP Lithium monophosphide   
253 BeN+ Beryllium mononitride cation 3ΣC∞v
254 BeN+ Beryllium mononitride cation 1ΣC∞v
255 MgN Magnesium Nitride   
256 MgN Magnesium Nitride   
257 BP Boron monophosphide 3ΠC∞v
258 BP Boron monophosphide 1ΣC∞v
259 AlP Aluminum monophosphide 3ΣC∞v
260 AlP Aluminum monophosphide 3ΠC∞v
261 AlP Aluminum monophosphide 1ΣC∞v
262 GaP Gallium monophosphide 3ΣC∞v
263 GaP Gallium monophosphide 1ΣC∞v
264 GaAs Gallium arsenide 3Π 
265 GaAs Gallium arsenide 1Σ 
266 BN boron nitride 3ΠC∞v
267 BN boron nitride 1ΣC∞v
268 CN Cyano radical 2ΣC∞v
269 CN- cyanide anion 1ΣC∞v
270 SiP Silicon monophosphide 2ΠC∞v
271 N2 Nitrogen diatomic 1ΣgD∞h
272 N2 Nitrogen diatomic   
273 N2- nitrogen diatomic anion 2ΠgD∞h
274 N2+ diatomic nitrogen cation 2ΣgD∞h
275 PN Phosphorus mononitride 1ΣC∞v
276 P2 Phosphorus diatomic 1ΣgD∞h
277 HCN Hydrogen cyanide 1ΣC∞v
278 HCN+ hydrogen cyanide cation 2ΠC∞v
279 HNC+ hydrogen isocyanide cation   
280 HCP+ Phosphaethyne cation   
281 NNH+ Dinitrogen monohydride cation 1ΣC∞v
282 LiNH2 lithium amide   
283 HBNH Boranimine 1ΣC∞v
284 H2NN Isodiazene   
285 N2H2 (E)-diazene 1AgC2h
286 N2H2 (Z)-Diazene 1A1C2v
287 N2H2+ trans-diazene cation 2AGC2h
288 CH2NH Methanimine 1A'Cs
289 CH2NH+ Methanimine cation   
290 CHNH2 aminomethylene   
291 CHNH2+ Aminocarbene cation   
292 CH2PH Phosphaethene 1A'Cs
293 BH2NH2 Boranamine   
294 CH2NH2+ methyleneamine cation 1A1C2v
295 N2H4 Hydrazine 1AC2
296 N2H4+ hydrazine cation 2AGC2h
297 CH3NH2 methyl amine 1A'Cs
298 CH3NH2+ methyl amine cation 2A'Cs
299 SiH3NH2 Silane, amino   
300 N2H5+ protonated hydrazine 1A'Cs
301 BH3PH3 borane phosphine   
302 BH3NH3 borane ammonia 1A1C3v
303 CH3NH3 methyl ammonium radical 2A1C3v
304 CH3PH3+ methyl phosphine, protonated 1A1C3v
305 NH3NH3 Ammonia Dimer 1AgC2h
306 NH3NH3 Ammonia Dimer 1A'Cs
307 N2H7+ ammonia ammonium dimer   
308 LiO lithium oxide 2ΣC∞v
309 LiS Lithium monosulfide 2ΠC∞v
310 LiS+ Lithium sulfide cation 3ΣC∞v
311 NaO sodium monoxide 2ΣC∞v
312 KO Potassium monoxide 2ΣC∞v
313 KO+ Potassium monoxide cation 3ΣC∞v
314 NaS Sodium sulfide 2ΠC∞v
315 LiSe Lithium monoselenide   
316 CaO Calcium monoxide 1ΣC∞v
317 CaS Calcium sulfide 1ΣC∞v
318 BO boron monoxide 2ΣC∞v
319 ScO Scandium monoxide 2ΣC∞v
320 GaO Gallium monoxide 2ΣC∞v
321 GaS Gallium monosulfide   
322 CO Carbon monoxide 1ΣC∞v
323 CO- carbon monoxide anion 2ΠC∞v
324 CO+ carbon monoxide cation 2ΣC∞v
325 SiO Silicon monoxide 1ΣC∞v
326 SiS silicon monosulfide 1ΣC∞v
327 TiO Titanium monoxide 3ΔC∞v
328 CSe Carbon monoselenide 1ΣC∞v
329 GeO Germanium monoxide 1ΣC∞v
330 GeO+ Germanium monoxide cation 2ΣC∞v
331 GeS Germanium monosulfide 1ΣC∞v
332 SiSe Silicon Monoselenide   
333 SiSe+ Silicon Monoselenide cation   
334 GeSe Germanium monoselenide   
335 NO Nitric oxide 2ΠC∞v
336 NO- nitric oxide anion 3ΣC∞v
337 NO+ nitric oxide cation 1ΣC∞v
338 NS Mononitrogen monosulfide 2ΠC∞v
339 PO Phosphorus monoxide 2ΠC∞v
340 PS phosphorus sulfide 2ΣC∞v
341 VO Vanadium monoxide 4Σ- 
342 NSe Nitrogen monoselenide 2ΠC∞v
343 AsS Arsenic monosulfide 2ΠC∞v
344 PSe Phosphorus monoselenide 2ΠC∞v
345 AsSe Arsenic monoselenide 2ΠC∞v
346 O2 Oxygen diatomic 3ΣgD∞h
347 O2- oxygen diatomic anion 2ΠD∞h
348 O2-- dioxygen dianion   
349 O2+ diatomic oxygen cation 2ΠgD∞h
350 SO Sulfur monoxide 3ΣC∞v
351 SO Sulfur monoxide 1ΣC∞v
352 SO+ sulfur monoxide cation 2ΠC∞v
353 S2 Sulfur diatomic 3ΣgD∞h
354 SeO Selenium monoxide 3ΣC∞v
355 TeO Tellurium monoxide   
356 Se2 Selenium diatomic 3ΣgD∞h
357 Te2 Tellurium diatomic   
358 LiOH lithium hydroxide 1ΣC∞v
359 KOH Potassium hydroxide 1ΣC∞v
360 BeOH beryllium monohydroxide 2A'Cs
361 BeOH beryllium monohydroxide 2ΣC∞v
362 HBO Boron hydride oxide 1ΣC∞v
363 HBS hydrogen boron sulfide 1ΣC∞v
364 COH Hydroxymethylidyne   
365 COH+ Carbon Monoxide, protonated 1ΣC∞v
366 HCO Formyl radical 2A'Cs
367 HCO- formyl anion 1A'Cs
368 HCO+ Formyl cation 1ΣC∞v
369 HNO Nitrosyl hydride 1A'Cs
370 HNO+ Nitrosyl hydride cation 2A'Cs
371 NOH Hydroxyimidogen 3A"Cs
372 NOH+ O-protonated nitric oxide 2A'Cs
373 HO2 Hydroperoxy radical 2A"Cs
374 HO2+ Hydroperoxy cation 3A"Cs
375 HSO+ Sulfur Monoxide, S-protonated   
376 SOH Sulfur Hydroxide   
377 SOH+ Sulfur Monoxide, protonated   
378 H2CO Formaldehyde 1A1C2v
379 H2CO- formaldehyde anion 2A'Cs
380 H2CO- formaldehyde anion   
381 H2CO+ formaldehyde cation 2B2C2v
382 H2CS Thioformaldehyde 1A1C2v
383 H2CS- thioformaldehyde anion   
384 H2CS- thioformaldehyde anion   
385 H2CS+ thioformaldehyde cation 2B2C2v
386 H2CSe Selenoformaldehyde   
387 H2NO nitroxide 2B1C2v
388 H2NO nitroxide 2A'Cs
389 H2O2 Hydrogen peroxide 1AC2
390 H2O2 Hydrogen peroxide 1AgC2h
391 H2OO water oxide   
392 HOSH hydrogen thioperoxide   
393 H2S2 Disulfane 1AC2
394 H2S2+ hydrogen disulfide cation 2BgC2h
395 H2Se2 hydrogen diselenide   
396 CH2OH Hydroxymethyl radical 2AC1
397 CH2OH+ hydroxymethyl cation 1A'Cs
398 CH3O- methoxy anion 1A1C3v
399 CH3O+ Methoxy cation 3A1C3v
400 H2CSH+ Thioformaldehyde, protonated 1A'Cs
401 NH2OH hydroxylamine 1A'Cs
402 NH2OH+ Hydroxylamine cation   
403 NH2SH Thiohydroxylamine   
404 NH2SH Thiohydroxylamine   
405 NH3S sulfidoazane   
406 CH3OH Methyl alcohol 1A'Cs
407 CH3OH- Methyl alcohol anion 2A'Cs
408 CH3OH- Methyl alcohol anion 2A'CS eclipsed
409 CH3OH+ Methyl alcohol cation 2A"Cs
410 CH3SH Methanethiol 1A'Cs
411 CH3SH+ Methanethiol cation 2A"Cs
412 SiH3OH silanol   
413 NH2OH2+ protonated hydroxylamine   
414 NH3OH+ N-protonated hydroxylamine   
415 H2OH2O water dimer 1A'Cs
416 CH3SH2+ protonated methylsulfide 1A'Cs
417 H5O2+ Dihydroxonium ion 1AC2
418 LiF lithium fluoride 1ΣC∞v
419 LiCl lithium chloride 1ΣC∞v
420 NaF sodium fluoride 1ΣC∞v
421 NaF+ sodium fluoride cation 2ΣC∞v
422 NaCl Sodium Chloride 1ΣC∞v
423 LiBr Lithium Bromide 1ΣC∞v
424 LiI Lithium Iodide   
425 NaI Sodium Iodide   
426 LiF+ lithium fluoride cation 2ΠC∞v
427 MgF+ magnesium fluoride cation 1ΣC∞v
428 TiCl Titanium Monochloride 4ΣC∞v
429 ZnF Zinc monofluoride 2ΣC∞v
430 CaBr Calcium monobromide   
431 BF Boron monofluoride 1ΣC∞v
432 AlF Aluminum monofluoride 1Σ+C∞v
433 AlCl Aluminum monochloride 1ΣC∞v
434 ScF Scandium monofluoride 1ΣC∞v
435 GaF Gallium monofluoride 1ΣC∞v
436 GaF+ Gallium monofluoride cation 2ΣC∞v
437 AlBr Aluminum monobromide   
438 GaCl Gallium monochloride 1ΣGC∞v
439 GaCl+ Gallium monochloride cation 2ΣC∞v
440 AlI Aluminum monoiodide   
441 GaBr Gallium monobromide   
442 CF Fluoromethylidyne 2ΠC∞v
443 SiF silicon monofluoride 2ΠC∞v
444 SiF+ silicon monofluoride cation 1ΣC∞v
445 SiCl Clorosilylidyne 2ΠC∞v
446 CBr Carbon monobromide 2ΠC∞v
447 GeF Germanium monofluoride 2ΠC∞v
448 GeF+ Germanium monofluoride cation 1ΣC∞v
449 GeCl Germanium monochloride 2ΠC∞v
450 GeCl+ Germanium monochloride cation   
451 SiBr Silicon monobromide 2ΠC∞v
452 SiBr+ Silicon monobromide cation   
453 NCl nitrogen monochloride 3ΣC∞v
454 AsF Arsenic monofluoride 3ΣC∞v
455 AsCl Arsenic monochloride 3ΣC∞v
456 PBr Phosphorus monobromide   
457 FO Oxygen monofluoride 2ΠC∞v
458 ClO Monochlorine monoxide 2ΠC∞v
459 ClO+ chlorine monoxide cation 3ΣC∞v
460 SF Monosulfur monofluoride 2ΠC∞v
461 SF+ sulfur monofluoride cation 3ΣC∞v
462 SCl sulfur monochloride 2ΠC∞v
463 SCl+ sulfur monochloride cation 3ΣgC∞v
464 BrO Bromine monoxide 2ΠC∞v
465 BrO+ Bromine monoxide cation   
466 SeF Selenium monofluoride 2ΠC∞v
467 SBr Sulfur monobromide radical   
468 SBr+ Sulfur monobromide cation   
469 SeCl Selenium monochloride 2ΠC∞v
470 SeBr Selenium monobromide   
471 BrCl Bromine monochloride 1ΣC∞v
472 F2 Fluorine diatomic 1ΣgD∞h
473 F2- flourine diatomic anion 2ΣuD∞h
474 F2+ flourine diatomic cation 2ΠgD∞h
475 ClF Chlorine monofluoride 1Σ+C∞v
476 ClF+ clorine monofluoride cation 2ΠC∞v
477 Cl2 Chlorine diatomic 1ΣgD∞h
478 Cl2- chlorine diatomic anion 2ΣuD∞h
479 Cl2+ chlorine diatomic cation 2ΠgD∞h
480 BrF Bromine monofluoride 1ΣC∞v
481 IF Iodine monofluoride 1ΣC∞v
482 Br2 Bromine diatomic 1ΣgD∞h
483 Br2- bromine diatomic anion 2ΣuD∞h
484 Br2+ bromine diatomic cation 2ΠgD∞h
485 ICl Iodine monochloride 1ΣC∞v
486 IBr Iodine monobromide 1ΣC∞v
487 I2+ Iodine diatomic cation 2ΠgD∞v
488 HCF Fluoromethylene 1A'Cs
489 HCF Fluoromethylene 3A"Cs
490 HSiF fluorosilylene   
491 HSiCl Chlorosilylene   
492 HSiBr monobromosilylene   
493 HOF Hypofluorous acid 1A'Cs
494 HOCl hypochlorous acid 1A'Cs
495 HOCl+ hypochlorous acid cation   
496 HOBr Hypobromous acid 1A'Cs
497 HOI Hypoiodous acid   
498 F2H+ Fluorine, protonated 1A'Cs
499 ClFH+ Chlorine fluoride, F-protonated   
500 FClH+ Chlorine fluoride, Cl-protonated   
501 Cl2H+ Chlorine, protonated 1A'Cs
502 CH2Br bromomethyl radical   
503 CH2F fluoromethyl radical 2ACs
504 CH2F+ fluoromethyl cation   
505 CH2Cl+ chloromethyl cation   
506 CH2Cl chloromethyl radical 2A'Cs
507 CH2Cl chloromethyl radical 2B1C2v
508 NH2Cl chloramine 1A'Cs
509 CH3F+ methyl fluoride cation   
510 CD3F methylfluoride-d3 1A1C3v
511 CH3F Methyl fluoride 1A1C3v
512 CH3Cl Methyl chloride 1A1C3v
513 CH3Cl+ Methyl chloride cation   
514 SiH3F monofluorosilane 1A1C3v
515 SiH3Cl chlorosilane 1A1C1
516 CH3Br methyl bromide 1A1C3v
517 GeH3F monofluorogermane   
518 GeH3Cl monochlorogermane   
519 SiH3Br bromosilane 1A1C3v
520 SiH3I Silyl Iodide   
521 NH3Cl+ protonated monochloroammonia   
522 CH3ClH+ methyl chloride, protonated   
523 NH4Cl Ammonium chloride   
524 LiNe+ Lithium Neon cation   
525 Ne2+ Neon diatomic cation 2ΣuD∞h
526 Ar2 Argon diatomic 1SgD∞h
527 Ar2+ Argon diatomic cation 2ΣuD∞h
528 Li3 Lithium trimer 2B2C2v
529 Li3+ Lithium trimer cation 1A1'D3h
530 C3 carbon trimer 1ΣgD∞h
531 C3 carbon trimer 1A1C2v
532 SiC2 Silicon dicarbide   
533 C3H3 cyclopropenyl radical 2A'Cs
534 C3H4 cyclopropene 1A1C2v
535 CH2CCH2 allene 1A1D2d
536 CH3CCH propyne 1A'C3v
537 C3H5 Allyl radical 2A2C2v
538 C3H5 Allyl radical 2A"Cs
539 C3H6 Cyclopropane 1A1'D3h
540 CH2CHCH3 Propene 1A'Cs
541 C3H7 n-Propyl radical 2A"C1
542 C3H7+ cyclopropane, protonated   
543 CH3CHCH3 Isopropyl radical 2AC2
544 CH3CHCH3+ Isopropyl cation 1AC2
545 C3H8 Propane 1A1C2v
546 Si3H8 trisilane   
547 LiCN lithium cyanide 1ΣC*V LiCN
548 LiCN lithium cyanide 1A'Cs
549 LiCN lithium cyanide 1ΣC*V LiNC
550 NaCN Sodium Cyanide 1ΣC∞v
551 NaCN Sodium Cyanide 1ACs
552 NaCN Sodium Cyanide 1ΣC∞v
553 KCN Potassium cyanide 1ΣC∞v
554 KCN Potassium cyanide 1ΣC∞v
555 KCN Potassium cyanide 1A'Cs
556 ZnCN Zinc monocyanide 2ΣC∞v
557 ZnNC Zinc isocyanide 2ΣC∞v
558 AlCN Aluminum monocyanide   
559 AlNC Aluminum isocyanide   
560 CNN Diazocarbene   
561 N3 azide radical 2ΠgD∞h
562 N3+ azide cation 3ΣgD∞h
563 N3+ azide cation 3ΣC∞v
564 HCCN cyanomethylene 3A"Cs
565 HCCN cyanomethylene 3ΣC∞v
566 HCCN cyanomethylene   
567 HN3 hydrogen azide 1A'Cs
568 HN3+ Hydrazoic acid cation   
569 HNCNH diiminomethane 1AC2
570 NH2CN cyanamide 1A1C2v
571 HNNNH+ 1,2-Triazadienium   
572 NH2NN+ hydrazoic acid, protonated   
573 CH3CN Acetonitrile 1A1C3v
574 CH3CN- acetonitrile anion 2EC3v
575 CH3CN- acetonitrile anion 2A'Cs
576 CHNCH2 2H-Azirine   
577 CHNHCH 1H-Azirine   
578 H2CCNH Ethenimine   
579 H2CNCH methyleneaminomethylene   
580 HCCNH2 Ethynamine   
581 HCNCH2+ 2H-Azirine cation   
582 HNCNH2+ diiminomethane, protonated 1A'Cs
583 NCNH3+ Cyanamide, protonated 1A1C3v
584 NH2CNH+ cyanamide, cn protonated   
585 NH3CN+ cyanamide, amine protonated   
586 CH2CHNH vinylazine 2A"CS cis
587 CH2CHNH vinylazine 2A"CS trans
588 C2H5NH+ Protonated Aziridine 1A1C2v
589 C2H6N+ aziridine, protonated 1A1C2v
590 CH3CH2NH2 Ethylamine   
591 CH3PHCH3 dimethylphosphine 1A'Cs
592 (CH3)2NH2+ dimethylammonium cation 1A1C2v
593 CH3CH2NH3+ ethylamine, protonated 1A'Cs
594 Li2O dilithium oxide 1ΣgD∞h
595 Li2S dilithium sulfide 1ΣGD∞h
596 Li2S dilithium sulfide 1A1C2v
597 Na2O disodium monoxide 1ΣgLinear
598 Na2O disodium monoxide 1A1C2v
599 Na2S Sodium sulfide   
600 Na2S Sodium sulfide   
601 LiO2 Lithium dioxide   
602 NaO2 Sodium superoxide   
603 CCO Dicarbon monoxide 3ΣC∞v
604 CCO Dicarbon monoxide 1ΠC∞v
605 NCO isocyanato radical 2ΠC∞v
606 N2O Nitrous oxide 1ΣC∞v
607 N2O- Nitrous oxide anion 2A'Cs
608 CO2 Carbon dioxide 1ΣgD∞h
609 CO2+ Carbon dioxide cation 2ΠC∞v
610 OCS Carbonyl sulfide 1ΣC∞v
611 CS2 Carbon disulfide 1ΣgD∞h
612 CS2- Carbon disulfide anion 2A1C2v
613 TiO2 Titanium dioxide 1A1C2v
614 SiS2 Silicon disulfide 1ΣGD∞h
615 GeO2 Germanium dioxide 1ΣgD∞h
616 OCSe Carbonyl selenide 1ΣC∞v
617 SCSe Carbon sulfide selenide   
618 CSe2 Carbon diselenide 1A1D∞h
619 SCTe Carbon sulfide Telluride   
620 NO2 Nitrogen dioxide 2A1C2v
621 NO2+ Nitrogen dioxide cation 1ΣGD∞h
622 NSO sulfinyl amidogen   
623 SNO Nitrogen oxide sulfide   
624 O3 Ozone 1A1Cs
625 SO2 Sulfur dioxide 1A1C2v
626 SSO Disulfur monoxide 1A'Cs
627 S3 Sulfur trimer 1A1C2v
628 S3 Sulfur trimer   
629 S3+ Sulfur trimer cation 2B2C2v
630 SeO2 Selenium dioxide 1A1C2v
631 SeO2+ Selenium dioxide cation 2A1C2v
632 TeO2 Tellurium Dioxide   
633 HCCO ketenyl radical 2ΠC∞v
634 HCCO ketenyl radical 2A"Cs
635 HCNO fulminic acid 1ΣC∞v
636 HCNO fulminic acid 1A'Cs
637 HNCS Isothiocyanic acid   
638 HNCS Isothiocyanic acid   
639 HSCN thiocyanic acid 1A'Cs
640 HNNO+ Nitrous oxide, N-protonated 1A'Cs
641 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
642 HOCO Hydrocarboxyl radical 1A'cis
643 HOCO Hydrocarboxyl radical 1A'trans
644 O3H+ protonated ozone 1A'Cs
645 O3H+ protonated ozone   
646 SO2H+ protonated sulfur dioxide 1A'Cs
647 C2H2O Oxirene 1A1C2v
648 CH2CO Ketene 1A1C2v
649 CH2CS Thioketene   
650 Be(OH)2 Beryllium hydroxide   
651 Be(OH)2 Beryllium hydroxide   
652 Be(OH)2 Beryllium hydroxide   
653 NH2NO Nitrosamide 1AC1
654 H2COO Dioxymethyl radical 2A'Cs
655 H2COO+ dioxymethyl cation 2A'Cs
656 HCOOH Formic acid 1A'Cs
657 HCOOH Formic acid   
658 HSSSH trisulfane 1A'Cs
659 CH2BOH hydroxy(methylene)borane 1A'Cs
660 BH3CO Borane carbonyl 1A1C3v
661 CH3BO Borane, methyloxo- 1A1C3v
662 CH2COH+ ketene, protonated   
663 CH2NOH formaldoxime 1A'Cs
664 CH3NO nitrosomethane 1A'Cs
665 CHONH2 formamide 1A'Planar
666 CHONH2 formamide 1ANon-Planar
667 CNOH3 1,2-oxaziridine 1AC1
668 HOCHNH hydroxymethylimine 1A'CS H all up
669 HOCHNH hydroxymethylimine 1A'CS CH up
670 CHSNH2 thioformamide   
671 NHCHSH Methanimidothioic acid   
672 C2H4O Ethylene oxide 1A1C2v
673 C2H4O+ ethylene oxide cation   
674 CH3CHO Acetaldehyde 1A'Cs
675 CH3CHO+ acetaldehyde cation   
676 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
677 C2H4S Thiirane 1A1C2v
678 CH2CHSH Ethenethiol   
679 CH3CHS Thioacetaldehyde 1A'C1
680 NH2CHOH+ Formamide, O-protonated   
681 CH3SSH Hydrogen methyl disulfide   
682 HSCH2SH Methanedithiol   
683 C2H4OH+ ethylene oxide, protonated 1A'Cs
684 CH3CHOH 1-hydroxy-ethyl radical 2AC1
685 CH3CHOH+ acetaldehyde, protonated 1A'Cs
686 NH2CH2OH aminomethanol   
687 CH3CH2OH Ethanol 1A'Cs
688 CH3OCH3 Dimethyl ether 1A1C2v
689 CH3CH2SH ethanethiol 1A'Cs
690 CH3CH2SH ethanethiol 1AC1
691 CH3SCH3 Dimethyl sulfide 1A1C2v
692 CH3SCH3+ dimethyl sulfide cation   
693 CH3SeCH3 dimethylselenide 1A1C2v
694 CuF2 Copper difluoride 2ΠgD∞h
695 CNF iso cyanogen fluoride 1ΣC∞v
696 BrCN Cyanogen bromide 1ΣC∞v
697 ICN Cyanogen iodide 1ΣC∞v
698 FBO Boron monofluoride monoxide   
699 BeBr2 Beryllium bromide   
700 CaBr2 Calcium dibromide   
701 FCO Carbonyl fluoride 2A'Cs
702 FCO+ Carbonyl fluoride cation 1ΣC∞v
703 ClCO carbonyl monochloride 2A'Cs
704 BF2 Boron difluoride radical 2A1C2v
705 FNO Nitrosyl fluoride 1A'Cs
706 ClNO Nitrosyl chloride 1A'Cs
707 FNS Thionitrosyl fluoride 1A'Cs
708 FSN Thiazyl fluoride 1A'Cs
709 OPCl Phosphorus oxychloride   
710 INO Nitrosyl iodide 1A'Cs
711 CF2 Difluoromethylene 1A1D∞h
712 CFCl chlorofluoromethylene 1A'Cs
713 SiF2 Silicon difluoride 1A1C2v
714 SiF2+ Silicon difluoride cation 2A1C2v
715 GeCl2 Germanium dichloride 1A1C2v
716 CBr2 dibromomethylene 1A1C2v
717 CBr2 dibromomethylene 3B1C2v
718 FOO+ Fluorine dioxide cation   
719 OClO Chlorine dioxide 2B1D∞h
720 OClO- Chlorine dioxide anion 1A'Cs
721 ClSO Sulfur chloride oxide 2A"Cs
722 BrOO Bromine dioxide   
723 OBrO Bromine dioxide radical 2B1C2v
724 PF2 Phosphorus difluoride   
725 PF2+ Phosphorus difluoride cation   
726 FClO chlorosyl fluoride 1A'Cs
727 ClOF Chlorine hypofluorite 1A'Cs
728 SF2 sulfur difluoride 1A1C2v
729 SeF2 Selenium difluoride   
730 SeCl2 Selenium Dichloride   
731 SBr2 Sulfur dibromide   
732 SeBr2 Selenium dibromide   
733 Br3- tribromide anion   
734 I3- triiodide   
735 SFCl Sulfur chloride fluoride   
736 HCCF Fluoroacetylene 1ΣC∞v
737 HCCCl Chloroacetylene 1ΣC∞v
738 HCCBr bromoacetylene 1ΣC∞v
739 HFCO+ formyl fluoride cation 2A'Cs
740 CHCl2 dichloromethyl radical 2B1C2v
741 CHCl2 dichloromethyl radical 2A'Cs
742 CHF2 difluoromethyl radical 2ACs
743 CHF2+ difluoromethyl cation   
744 CHFCl Chlorofluoromethyl radical   
745 CHFCl+ Chlorofluoromethyl cation   
746 CHCl2+ dichloromethyl cation   
747 CHBr2 dibromomethyl radical   
748 NHF2 difluoramine   
749 NHCl2 dichloroamine   
750 CH2F2 Methane, difluoro- 1A1C2v
751 SiH2F2 difluorosilane   
752 CH2Cl2 Methylene chloride 1A1C2v
753 CH2BrF Methane, bromofluoro- 1A'Cs
754 CH2BrCl Methane, bromochloro- 1A'Cs
755 CH2FI fluoroiodomethane   
756 CH2Br2 dibromomethane 1A1C2v
757 CH2ClI chloroiodomethane   
758 CH2BrI bromoiodomethane   
759 CH2I2 Diiodomethane   
760 SiH2Cl2 dichlorosilane 1A1C2v
761 CH3MgBr Methyl Magnesium Bromide   
762 CH2CHF Ethene, fluoro- 1A'Cs
763 C2H3I Vinyl iodide   
764 CH2FOH fluoromethanol   
765 CH2CH2Cl 2-chloroethyl radical 2A'Cs
766 CHClCH3 1-chloroethyl radical 2AC1
767 C2H5Br Ethyl bromide 1A'Cs
768 XeF2 Xenon difluoride   
769 B4H10 Tetraborane(10) 1A1C2v
770 C4 Carbon tetramer 3ΣgD∞h
771 C4 Carbon tetramer   
772 C4H2 Diacetylene 1ΣgD∞h
773 C4H2+ diacetlyene cation 2ΠgD∞h
774 C4H4 Tetrahedrane   
775 C4H6 1-Methylcyclopropene 1AC1
776 CHCCH2CH3 1-Butyne 1A'Cs
777 CH3CHCHCH2 methylallyl radical 2A"Cs
778 C4H8 methylcyclopropane 1A'Cs
779 CH2CHCH2CH3 1-Butene 1AC1
780 CH3CH2CH2CH3 Butane 1AgAnti
781 CH3CH2CH2CH3 Butane 1AGauche
782 Li3N trilithium nitride 1A'D3h
783 Li3N trilithium nitride 1A1C3v
784 C2N2 Cyanogen 1ΣgD∞h
785 As4 Arsenic tetramer 1A1Td
786 HCCCN+ Cyanoacetylene cation 2ΠC∞v
787 H2CNCN cyanamide, methylene   
788 HNCCNH Ethenediimine   
789 C3H3N+ acrylonitrile cation 2A"Cs
790 CH3N3 methyl azide 1A'Cs
791 NH2CCNH2 Diaminoacetylene 1AC2
792 NH2CCNH2 Diaminoacetylene 1A1D2d
793 NH2CH2CN Aminoacetonitrile 1A'Cs
794 CH3NHN2+ methyl azide, protonated 1AC1
795 C2H5CN ethyl cyanide 1A'Cs
796 C4H6 Bicyclo[1.1.0]butane 1A1C2v
797 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
798 H2NCHCHNH2 diaminoethylene   
799 CH7N3 triaminomethane   
800 C4H8 cyclobutane 1A1D2d
801 NH2CH2CH2CH3 1-Propanamine 1A'Cs
802 P(CH3)3 trimethylphosphine 1A1C3v
803 N(SiH3)3 trisilylamine   
804 (CH3)3NH+ protonated trimethyl amine   
805 C3H7NH3+ n-propylamine, protonated 1A'Cs
806 K2O2 dipotassium dioxide   
807 C3O Tricarbon monoxide 1ΣC∞v
808 ONNO NO dimer 1Agtrans C2H
809 ONNO NO dimer 1A1cis C2V
810 S2N2 Disulfur dinitride 1AGD2h
811 CS3-- Carbonotrithioate   
812 NO3- nitrate anion 1A1'D3h
813 SO3 Sulfur trioxide 1A1'D3h
814 SO3-- Sulfate dianion   
815 S4 Sulfur tetramer   
816 S4 Sulfur tetramer   
817 S4 Sulfur tetramer   
818 TeO3 Tellurium trioxide   
819 HNO3 Nitric acid 1A'Cs
820 NH2NO2 nitramide 1A'Cs
821 C3H2O Propadienal   
822 C3H2O Propadienal   
823 C2H2O2 Ethanedial 1AgC2h
824 H2SO3 Sulfurous acid 1A'Cs
825 C2H3NO Nitrosoethylene   
826 CH3NCO methylisocyante   
827 HOCH2CN cyanomethanol   
828 CH3NO2 Methane, nitro- 1A'Cs
829 NH2COOH Carbamic acid 1A'Cs
830 NH2COOH Carbamic acid 1AC1
831 H3AlO3 Aluminum hydroxide   
832 CH2CHCHO Acrolein 1A'Cs
833 CH2CHCHO Acrolein   
834 NH2CONH2 Urea 1A1C2v
835 NH2COOH2+ Carbamic acid, O-protonated 1AC1
836 NH3COOH+ protonated Carbamic acid 1A'Cs
837 CH3COCH2 Acetonyl radical 2A"Cs
838 CH2C(OH)NH2 1-amino vinyl alchohol   
839 CH3C(OH)=NH Ethaninidic acid   
840 CH3CHNOH Acetaldoxime 1A'CS cis
841 HCONHCH3 N-methylformamide 1A'CS cis
842 HCONHCH3 N-methylformamide 1A'CS trans
843 CH3CSNH2 Ethanethioamide   
844 CH5N2O+ urea, N-protonated 1A'Cs
845 H2NCOHNH2+ urea, protonated 1A'Cs
846 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
847 C3H5OH Cyclopropanol 1AC1
848 C3H6O 2-Propen-1-ol 1AC1
849 C3H6O Acetone enol 1A'Cs
850 C3H6O Oxetane 1A1C2v
851 C3H6O Oxetane 1A'Cs
852 CH3CH2CHO Propanal 1A'Cs
853 CH3COCH3 Acetone 1A1C2v
854 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
855 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
856 C3H7OH 1-Propanol   
857 CH3OC2H5 Ethane, methoxy- 1A'Cs
858 Li2F2 Lithium fluoride dimer   
859 FNO2 Nitryl fluoride 1A1C2v
860 FONO Nitrosyl hypofluorite 1A'CS cis
861 ClONO chlorine nitrite 1A'CS cis
862 CF2O Carbonic difluoride 1A1C2v
863 CF2O+ Carbonic difluoride cation   
864 BF3+ boron trifluoride cation 2B2C2v
865 BF3+ boron trifluoride cation   
866 BClF2 Chlorodifluoroborane   
867 ScF3 Scandium trifluoride 1A1'D3h
868 BCl3 Borane, trichloro- 1A1'D3h
869 BCl3+ Boron Trichloride cation   
870 GaF3 Gallium trifluoride 1A1'D3h
871 GaCl3 Gallium trichloride 1A1'D3h
872 CF3- Trifluoromethyl anion 1A1C3v
873 CF3+ Trifluoromethyl cation 1A1'D3h
874 CF2Cl difluorochloromethyl radical   
875 SiF3 Silicon trifluoride radical 2A1C3v
876 SiF3+ Silicon trifluoride cation 1A1'D3h
877 CFCl2 dichlorofluoromethyl radical   
878 CBr3 tribromomethyl radical   
879 ClO2F Chloryl fluoride 1A'Cs
880 ClOOCl Dichlorine dioxide 1AC2
881 SSCl2 Thiothionyl chloride   
882 NF3 Nitrogen trifluoride 1A1C3v
883 NCl3 nitrogen trichloride 1A1C3v
884 SbF3 Antimony Trifluoride   
885 AsCl3 Arsenous trichloride 1A1C3v
886 SbCl3 Antimony Trichloride   
887 NBr3 Nitrogen Tribromide 1A1C3v
888 NI3 Nitrogen triiodide   
889 PI3 Phosphorus triiodide   
890 ClF3 Chlorine trifluoride 1A1'D3h
891 ClF3 Chlorine trifluoride 1A1C2v
892 IF3 iodone trifluoride   
893 HClO3 Chloric Acid 1A'Cs
894 HClO3 Chloric Acid 1AC1
895 CHF3 Methane, trifluoro- 1A1C3v
896 SiHF3 trifluorosilane   
897 CHBrF2 Methane, bromodifluoro- 1A'Cs
898 CHFClBr fluorochlorobromomethane 1AC1
899 CHBrCl2 Methane, bromodichloro- 1A'Cs
900 CHF2I difluoroiodomethane   
901 CHBr2F dibromofluoromethane   
902 CHFClI fluorochloroiodomethane   
903 NF3H+ protonated nitrogen trifluoride 1A1C3v
904 AsF3H+ Arsenic trifluoride, protonated   
905 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
906 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
907 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
908 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
909 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
910 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
911 C2H4F2 1,2-difluoroethane 1AgC2H anti
912 C2H4F2 1,2-difluoroethane 1AC2 gauche
913 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
914 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
915 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
916 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
917 CH2BrCH2Cl 1-bromo-2-chloroethane   
918 CH2BrCH2Cl 1-bromo-2-chloroethane   
919 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
920 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
921 CH2CHCH2F Allyl Fluoride   
922 CH2CHCH2F Allyl Fluoride   
923 CH3CHCHF trans-1-Fluoro-1-propene   
924 CH2FCH2OH 2-fluoroethanol   
925 CH2ClCH2OH 2-Chloroethanol 1A'Cs
926 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
927 CH2FCH2CH3 1-Fluoropropane 1A'Cs
928 CH2FCH2CH3 1-Fluoropropane   
929 CH3CHFCH3 2-Fluoropropane 1A'Cs
930 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
931 B5H9 pentaborane9   
932 C5H4 pentatetraene   
933 C5H6 Propellane 1A1D3h
934 C5H8 Bicyclo[1.1.1]pentane   
935 C5H8 Ethenylcyclopropane 1A'Cs
936 CH2N4 1H-Tetrazole 1A'Cs
937 C3H3N2 imidazolyl radical 2B1C2v
938 C3H3N2- imidizolyl anion 1A1C2v
939 C4H4N pyrrolide radical 2A2C2v
940 C4H4N- pyrrolide anion 1A1C2v
941 C3H4N2 1H-Imidazole 1A'Cs
942 C3H4N2 2H-Imidazole 1A1C2v
943 C3H4N2 4H-Imidazole 1A'Cs
944 C4H5N Pyrrole 1A1C2v
945 C4H6N+ pyrrole, alpha-protonated 1A'Cs
946 C4H6N+ pyrrole, beta-protonated 1A'Cs
947 C4H6N+ pyrrole, protonated 1A1C2v
948 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
949 CH3CH2CH2CN Butanenitrile 1A'Cs
950 NH(C2H5)2 diethylamine 1A'Cs
951 C3O2 Carbon suboxide 1ΣGD∞h
952 B2O3 diboron trioxide   
953 B2O3 diboron trioxide   
954 MgCO3 Magnesium Carbonate 1A1C2v
955 BeCO3 Beryllium Carbonate 1A1C2v
956 HSO4- bisulfate anion 1A'Cs
957 CHOOCHO diformyl ether   
958 C3H3NO Isoxazole 1A'Cs
959 C3H3NO Oxazole 1A'Cs
960 C3H3NS Thiazole   
961 C4H4O Furan 1A1C2
962 CH3COCCH 3-butyn-2-one 1A'Cs
963 C4H4Se selenophene   
964 CH3OCH2CN Methoxyacetonitrile 1A'Cs
965 CH3OCH2CN Methoxyacetonitrile 1AC1
966 CH3SO2NH2 methanesulfonamide 1A'Cs
967 CH2CHSCHCH2 Divinyl sulfide   
968 CH3CH2COOH Propanoic Acid 1A'Cs
969 HCOOC2H5 Ethyl formate 1A'Cs
970 C2H6O2S Dimethyl sulfone 1A1C2v
971 C4H8S Thiophene, tetrahydro- 1AC1
972 C4H10O 1-Butanol 1A'Cs
973 C4H10O Ethoxy ethane 1A1C2v
974 C4H10O Methyl propyl ether 1AC1
975 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
976 C4H9SH 1-Butanethiol   
977 BrONO2 Bromine nitrate 1A'Cs
978 CF3Cl Methane, chlorotrifluoro- 1A1C3v
979 CF2Cl2 difluorodichloromethane 1A1C2v
980 TiF4 Titanium tetrafluoride 1A1Td
981 CF3Br Bromotrifluoromethane 1A1C3v
982 GeF4 Germanium tetrafluoride 1A1Td
983 CCl4 Carbon tetrachloride 1A1Td
984 CBrCl2F bromodichlorofluoromethane   
985 CBr2F2 Methane, dibromodifluoro- 1A'C2v
986 CBr2ClF dibromochlorofluoromethane   
987 CBr2Cl2 dibromodichloromethane 1A1C2v
988 CCl3I trichloroiodomethane   
989 CFBr3 fluorotribromomethane 1A1C3v
990 CFClBrI fluorochlorobromoiodomethane   
991 CBr3Cl tribromochloromethane 1A1C3v
992 CF2I2 difluorodiiodomethane   
993 CBr4 Carbon tetrabromide 1A1Td
994 CCl2I2 dichlorodiiodomethane   
995 SiBr4 Silicon tetrabromide 1A1Td
996 GeBr4 Germanium tetrabromide   
997 CI4 tetraiodomethane   
998 SiI4 silicon tetraiodide   
999 ClOF3 Chlorine trifluoride oxide 1A'Cs
1000 SF4 Sulfur tetrafluoride 1A1C2v
1001 SeF4 Selenium tetrafluoride   
1002 SCl4 Sulfur tetrachloride   
1003 CH2ClCCCl 1,3-dichloropropyne   
1004 CHCl2CCH 3,3-dichloropropyne   
1005 CHCl2CHO dichloroacetaldehyde   
1006 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1007 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1008 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1009 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1010 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1011 CH2FCH2CH2F 1,3-difluoropropane   
1012 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1013 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1014 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1015 XeF4 Xenon tetrafluoride   
1016 C2H2N2O Furazan   
1017 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1018 NH3BF3 Amminetrifluoroboron 1A1C3v
1019 C6H2 hexatriyne 1ΣgD∞h
1020 C6H6 Prismane   
1021 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1022 C6H6 Benzene 1A1gD6h
1023 C6H6 Benzvalene 1A1C2v
1024 C6H6 Dewar Benzene   
1025 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1026 C6H6 Trimethylenecycopropane 1A'D3h
1027 C6H7+ benzene, protonated 1A1C2v
1028 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1029 C6H10 1,5-Hexadiene 1AgC2
1030 C6H10 3-Hexyne 1A1C2v
1031 C6H12 (E)-hex-3-ene 1AGCi
1032 C6H12 (Z)-hex-3-ene 1AC2
1033 C6H12 2,3-dimethylbut-1-ene 1A'C2
1034 C6H12 hex-1-ene 1A'Cs
1035 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1036 C4H2N2 Fumaronitrile 1AgC2h
1037 C5H6N+ Pyridinium 1A1C2v
1038 MgSO4 Magnesium Sulfate 1A1C2v
1039 C3H2O3 vinylene carbonate   
1040 C2H2O4 Oxalic Acid 1AgC2h
1041 C2H4N2S2 Ethanedithioamide 1AGC2h
1042 C2H4CO3 Ethylene carbonate 1A1C2v
1043 C2H4CO3 Ethylene carbonate 1AC2
1044 C2H4O4 Formic acid dimer 1AGC2h
1045 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1046 C5H6O 2H-Pyran   
1047 C5H6O Pentadienal   
1048 C4H6O2 γ–Butyrolactone 1AC1
1049 C3H6O3 1,3,5-Trioxane 1A1C1
1050 C3H6S3 1,3,5-Trithiane 1A1C3v
1051 C5H8O Cyclopentanone 1AC2
1052 C5H8O Methyl cyclopropyl ketone 1A'Cs
1053 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1054 C4H8O2 Ethyl acetate 1A'Cs
1055 C5H10O 2-methylbutyraldehyde 1AC1
1056 C5H10O 3-Pentanone 1A1C2v
1057 C4F2 difluorobutadiyne   
1058 ClCOClCO Oxalyl chloride 1AGC2h
1059 B2Cl4 Diboron tetrachloride 1A1D2
1060 C2ClF3 Ethene, chlorotrifluoro-   
1061 CF2CCl2 difluorodichloroethylene 1A1C2v
1062 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1063 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1064 C2Br4 tetrabromoethene   
1065 CF3OF Trifluoromethylhypofluorite 1A'Cs
1066 SiF5- silicon pentafluoride anion   
1067 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1068 PF5 Phosphorus pentafluoride 1A1'D3h
1069 SF5+ pentafluoro sulfur cation 1A1'D3h
1070 IF5 pentafluoroiodine   
1071 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1072 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1073 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1074 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1075 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1076 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1077 CF3COOH trifluoroacetic acid 1A'Cs
1078 C4H3ClO Furan, 2-chloro 1A'Cs
1079 C4H3ClO Furan,3-chloro 1A'Cs
1080 C4H8O2 Butanoic acid 1AC1
1081 C7H7 cycloheptatrienyl radical 2A2C2v
1082 C7H7+ cycloheptatrienyl cation 1A1'D7h
1083 CH(CN)3 tricyanomethane   
1084 HN=C=C(CN)2 Dicyanoketenimine   
1085 C5H4O2 furfural 1A'OCCO cis
1086 C5H4O2 furfural 1A'OCCO trans
1087 C6H6O 2,5-Cyclohexadienone 1A1C2v
1088 HO2CCHNH2CH2OH Serine 1AC1
1089 C5H8O2 Acetylacetone 1AC2
1090 C7H10 Norbornene   
1091 C6H12O Oxepane   
1092 F2CCCF2 tetrafluoroallene   
1093 CF3COO- trifluoro acetate anion 1A'Cs
1094 CF3COF trifluoroacetyl fluoride 1A'Cs
1095 PF6 Hexafluorophosphate neutral 2B2C2v
1096 PF6- Hexafluorophosphate ion 1A1GOh
1097 SF6 Sulfur Hexafluoride 1A1GOh
1098 SeF6 Selenium hexafluoride 1A1GOh
1099 SF5Cl sulfur chloropentafluoride 1A1C4v
1100 CF3CHF2 pentafluoroethane 1A'Cs
1101 C8H6 Calicene 1A1C2v
1102 C8H8 cubane 1A1GOh
1103 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1104 C8H16 cyclooctane 1A1D4d
1105 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1106 C6H12N2 Triethylenediamine 1A1D3
1107 S4N4 Tetrasulfur tetranitride   
1108 C6H5CHO benzaldehyde 1A'Cs
1109 C5H9NO2 Proline 1AC1
1110 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1111 C2Cl6 hexachloroethane 1A1gD3d
1112 C6H4F2 1,4-difluorobenzene 1AgD2h
1113 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1114 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1115 C6H4Cl2 1,4-dichlorobenzene   
1116 C6H5NO nitrosobenzene 1A'Cs
1117 C9H20 Nonane 1A1C2v
1118 C(CN)4 tetracyanomethane 1A1Td
1119 C3H3N3O3 cyanuric acid 1A1'D3h
1120 C3F6 hexafluoropropene   
1121 C6H3F3 Benzene trifluoride 123 1A1C2v
1122 C8H18O 1-Octanol   
1123 C10H8 Azulene 1A1C2v
1124 C10H8 naphthalene 1AgD2h
1125 C10H10 bullvalene   
1126 C10H22 Decane 1AGC2h
1127 B12H12-- Dodecahydrododecaborate(2-)   
1128 C12H8 biphenylene 1AgD2h
1129 C6H12O6 Inositol 1A1GD3d
1130 S2F10 disulphur decafluoride   
1131 C13H10 Fluorene   
1132 C14H14 Bibenzyl 1AC2
1133 C12H10N2 azobenzene 1AGC2h
1134 C6H5COC6H5 benzophenone 1AC2
1135 C19H16 Triphenylmethane 1AC3
1136 C24H12 Coronene 1A1GD6h
1137 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 cation li+  
11 Na Sodium atom na  
12 Na- Sodium atom anion na-  
13 Na+ Sodium atom cation na+  
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 Be+ Beryllium atom cation be+  
27 Mg- Magnesium atom anion mg-  
28 Mg+ Magnesium atom cation mg+  
29 Ca Calcium atom ca  
30 Ca- Calcium atom anion ca-  
31 Ca+ Calcium atom cation ca+  
32 Zn Zinc atom zn  
33 Zn- Zinc atom anion zn-  
34 Zn+ Zinc atom cation zn+  
35 BeH- berylium monohydride anion beh-  
36 BeH+ beryllium monohydride cation beh+  
37 MgH- magnesium monohydride anion mgh-  
38 MgH+ magnesium monohydride cation mgh+  
39 CaH Calcium monohydride cah  
40 CaH+ Calcium monohydride cation cah+  
41 ZnH Zinc monohydride znh  
42 BeH2 beryllium dihydride beh2  
43 CaH2 Calcium Hydride cah2  
44 ZnH2 Zinc hydride znh2  
45 B- Boron atom anion b-  
46 B+ Boron atom cation b+  
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 BH2 boron dihydride bh2  
53 BH2- boron dihydride anion bh2-  
54 BH2+ Boron dihydride cation bh2+  
55 AlH2 aluminum dihydride alh2  
56 AlH2- aluminum dihydride anion alh2-  
57 AlH2+ aluminum dihydride cation alh2+  
58 BH3 boron trihydride bh3  
59 BH3- boron trihydride anion bh3-  
60 AlH3+ aluminum trihydride cation alh3+  
61 GaH3 Gallium trihydride gah3  
62 AlH4- Aluminum tetrahydride anion alh4-  
63 C- Carbon atom anion c-  
64 C+ Carbon atom cation c+  
65 Si+ Silicon atom cation si+  
66 Ti Titanium atom ti  
67 Ti- Titanium atom anion ti-  
68 Ti+ Titanium atom cation ti+  
69 CH- methylidyne anion ch-  
70 CH+ Methylidyne cation ch+  
71 SiH- silicon monohydride anion sih-  
72 SiH2 silicon dihydride sih2  
73 SiH2- silicon dihydride anion sih2-  
74 SiH2+ silicon dihydride cation sih2+  
75 GeH2- germylene anion geh2-  
76 SiH3- Silyl anion sih3-  
77 CD4 methane-d4 cd4  
78 CH2D2 methane-d2 ch2d2  
79 CH3D methane-d ch3d  
80 CH4+ Methane cation ch4+  
81 CHD3 methane-d3 chd3  
82 SiH4+ Silane cation sih4+  
83 N- Nitrogen atom anion n-  
84 N+ Nitrogen atom cation n+  
85 P- Phosphorus atom anion p-  
86 P+ Phosphorus atom cation p+  
87 NH Imidogen nh  
88 NH- Imidogen anion nh-  
89 NH+ imidogen cation nh+  
90 PH- phosphorus monohydride anion ph-  
91 PH+ phosphorus monohydride cation ph+  
92 AsH+ Arsenic monohydride cation ash+  
93 ND2 Amidogen-d2 nd2  
94 NH2- amino anion nh2-  
95 PH2 Phosphino radical ph2  
96 PH2- Phosphino anion ph2-  
97 PH2+ Phosphino cation ph2+  
98 AsH2 Arsenic dihydride ash2  
99 AsH2+ Arsenic dihydride cation ash2+  
100 ND3 Ammonia-d3 nd3  
101 O- Oxygen atom anion o-  
102 O+ Oxygen atom cation o+  
103 Cr Chromium atom cr  
104 DO Hydroxyl-d od  
105 DS Mercapto-d ds  
106 D2O Deuterium oxide d2o  
107 D2S Hydrogen sulfide-d2 d2s  
108 H2S- Hydrogen sulfide anion h2s-  
109 Mn Manganese atom mn  
110 I Iodine atom iodine  
111 I- Iodine atom anion iodine-  
112 I+ Iodine atom cation iodine+  
113 DF Hydrofluoric acid-d df  
114 DCl Hydrochloric acid-d dcl  
115 HI Hydrogen iodide hi  
116 HI+ Hydrogen iodide cation hi+  
117 H2F+ dihydrogen fluoride cation h2f+  
118 H2I+ Iodonium h2i+  
119 Ne- Neon atom anion ne-  
120 Ne+ Neon atom cation ne+  
121 Ar Argon atom ar  
122 Ar- Argon atom anion ar-  
123 Ar+ Argon atom cation ar+  
124 Fe Iron atom fe  
125 NeH+ neon hydrogen cation neh+  
126 Co Cobalt atom cobalt  
127 Ni Nickel atom ni  
128 Li2 Lithium diatomic li2  
129 Li2- lithium diatomic anion li2-  
130 Li2+ lithium diatomic cation li2+  
131 NaLi- lithium sodium anion lina-  
132 NaLi+ lithium sodium cation lina+  
133 LiK Lithium Potassium lik  
134 NaK Sodium Potassium nak  
135 K2 Potassium diatomic k2  
136 Cu2 Copper diatomic cu2  
137 LiBe Lithium Beryllium libe  
138 LiMg Lithium magnesium limg  
139 NaBe Sodium Beryllium nabe  
140 NaMg Sodium Magnesium namg  
141 Be2- Beryllium diatomic anion be2-  
142 Be2+ Beryllium diatomic cation be2+  
143 Mg2 Magnesium diatomic mg2  
144 Mg2- magnesium diatomic anion mg2-  
145 Mg2+ magnesium diatomic cation mg2+  
146 Ca2 Calcium diatomic ca2  
147 B2- Boron diatomic anion b2-  
148 Al2 Aluminum diatomic al2  
149 Al2- aluminum diatomic anion al2-  
150 Al2+ aluminum diatomic cation al2+  
151 LiBH4 Lithium borohydride libh4  
152 LiC Lithium Carbide lic  
153 BC boron monocarbide bc  
154 BC- boron monocarbide anion bc-  
155 BC+ boron monocarbide cation bc+  
156 C2- carbon diatomic anion c2-  
157 SiC- silicon monocarbide anion sic-  
158 SiC+ silicon monocarbide cation sic+  
159 Si2 Silicon diatomic si2  
160 Si2- silcon diatomic anion si2-  
161 Si2+ silcon diatomic cation si2+  
162 Ge2 Germanium diatomic ge2  
163 C2H+ Ethynyl cation c2h+  
164 ZnCH2 Zinc methylene znch2  
165 CCH2 vinylidene vinylidene  
166 CuCH3 monomethyl copper cuch3  
167 ZnCH3 Zinc monomethyl znch3  
168 CH3CH methylmethylene ch3ch  
169 CH2SiH2 silaethylene ch2sih2  
170 C2H5+ Ethyl cation c2h5+  
171 CH3SiH3 methyl silane ch3sih3  
172 GeH3CH3 methyl germane geh3ch3  
173 C2H7+ Ethane, protonated c2h7+  
174 LiN+ Lithium Nitride cation lin+  
175 BeN Beryllium mononitride ben  
176 BeN- Beryllium mononitride anion ben-  
177 BN- boron nitride anion bn-  
178 AlN- aluminum mononitride anion aln-  
179 AlN+ aluminum mononitride cation aln+  
180 GaN Gallium mononitride gan  
181 BN+ boron nitride cation bn+  
182 AlN Aluminum nitride aln  
183 CN+ Cyano cation cn+  
184 CP Carbon monophosphide cp  
185 CP- carbon monophosphide anion cp-  
186 CP+ carbon monophosphide cation cp+  
187 SiN Silicon nitride sin  
188 SiN- silicon mononitride anion sin-  
189 SiN+ silicon mononitride cation sin+  
190 SiP- Silicon monophosphide anion sip-  
191 SiP+ Silicon monophosphide cation sip+  
192 TiN Titanium mononitride tin  
193 PN- phosphorus nitride anion pn-  
194 PN+ phosphorus nitride cation pn+  
195 P2- phosphorus diatomic anion p2-  
196 P2+ phosphorus diatomic cation p2+  
197 AsN Arsenic mononitride asn  
198 AsP Arsenic monophosphide asp  
199 SbN Antimony nitride sbn  
200 As2 Arsenic diatomic as2  
201 HNB hydrogen nitrogen boron hnb  
202 HNC hydrogen isocyanide hnc  
203 HCN- Hydrogen cyanide anion hcn-  
204 HCP Phosphaethyne hcp  
205 NNH Dinitrogen monohydride nnh  
206 HPO Hydrogen phosphorus oxide hpo  
207 HPO+ Hydrogen phosphorus oxide cation hpo+  
208 CNH2 Aminomethylidyne radical cnh2  
209 CNH2+ N-protonated hydrogen isocyanide cnh2+  
210 H2CN Dihydrogen cyanide radical h2cn  
211 H2CN+ hydrocyanonium cation h2cn+  
212 HCNH methyleneazane hcnh  
213 HCNH+ N-protonated HCN hcnh+  
214 P2H4 Diphosphine p2h4  
215 CH3PH2 Methyl phosphine ch3ph2  
216 CH3NH3+ protonated methylamine ch3nh3+  
217 LiO- lithium oxide anion lio-  
218 LiO+ lithium oxide cation lio+  
219 NaO- sodium oxide anion nao-  
220 NaO+ sodium oxide cation nao+  
221 CuO Copper Monoxide cuo  
222 BeO beryllium oxide beo  
223 BeO- Beryllium monoxide anion beo-  
224 BeO+ Beryllium monoxide cation beo+  
225 BeS beryllium sulfide bes  
226 MgO magnesium oxide mgo  
227 MgO- magnesium oxide anion mgo-  
228 MgO+ magnesium oxide cation mgo+  
229 MgS magnesium sulfide mgs  
230 MgS- magnesium sulfide anion mgs-  
231 MgS+ magnesium sulfide cation mgs+  
232 ZnO zinc monoxide zno  
233 ZnS Zinc sulfide zns  
234 BeS- Beryllium monosulfide anion bes-  
235 BeS+ Beryllium monosulfide cation bes+  
236 BO- boron monoxide anion bo-  
237 AlO Aluminum monoxide alo  
238 AlO- Aluminum monoxide anion alo-  
239 AlO+ aluminum monoxide cation alo+  
240 BS boron sulfide bs  
241 BS- boron monosulfide anion bs-  
242 BS+ boron monosulfide cation bs+  
243 AlS Aluminum sulfide als  
244 AlS- aluminum monosulfide anion als-  
245 AlS+ aluminum monosulfide cation als+  
246 BO+ boron monoxide cation bo+  
247 CS carbon monosulfide cs  
248 CS- carbon monosulfide anion cs-  
249 CS+ carbon monosulfide cation cs+  
250 SiO- silicon monoxide anion sio-  
251 SiO+ silicon monoxide cation sio+  
252 SiS- silicon monosulfide anion sis-  
253 SiS+ silicon monosulfide cation sis+  
254 CSe- Carbon monoselenide anion cse-  
255 CSe+ Carbon monoselenide cation cse+  
256 NS- nitrogen sulfide anion ns-  
257 NS+ nitrogen sulfide cation ns+  
258 PO- phosphorus monoxide anion po-  
259 PO+ phosphorus monoxide cation po+  
260 PS- phosphorus monosulfide anion ps-  
261 PS+ phosphorus monosulfide cation ps+  
262 AsO Arsenic monoxide aso  
263 SO- sulfur monoxide anion so-  
264 S2- sulfur diatomic anion s2-  
265 S2+ sulfur diatomic cation s2+  
266 SeO- selenium monoxide anion seo-  
267 SeO+ selenium monoxide cation seo+  
268 SeS Selenium monosulfide ses  
269 SeS- selenium monosulfide anion ses-  
270 SeS+ selenium monosulfide cation ses+  
271 Se2- selenium diatomic anion se2-  
272 Se2+ selenium diatomic cation se2+  
273 NaOH sodium hydroxide naoh  
274 MgOH magnesium hydroxide mgoh  
275 CaOH Calcium monohydroxide caoh  
276 HCS Thioformyl radical hcs  
277 HCS- Thioformyl anion hcs-  
278 HCS+ Thioformyl cation hcs+  
279 HNO- Nitrosyl hydride anion hno-  
280 HNS Sulfur imide hns  
281 HNS- Sulfur imide anion hns-  
282 HO2- Hydroperoxy anion ho2-  
283 HS2 Thiosulfeno radical hs2  
284 HOCH hydroxycarbene hoch  
285 H2O2+ Hydrogen peroxide cation h2o2+  
286 CH3O Methoxy radical ch3o  
287 CH3S thiomethoxy ch3s  
288 NH3O Ammonia Oxide nh3o  
289 H2POH Phosphinous acid h2poh  
290 H3PO Phosphine oxide h3po  
291 H3O2+ hydrogen peroxide, protonated h3o2+  
292 CH3SeH Methane selenol ch3seh  
293 CH3OH2+ Methanol, protonated ch3oh2+  
294 H2ONH3 Water Ammonia Dimer h2onh3  
295 LiCl- lithium chloride anion licl-  
296 LiCl+ lithium chloride cation licl+  
297 NaF- sodium fluoride anion naf-  
298 KF Potassium Fluoride kf  
299 NaCl- sodium chloride anion nacl-  
300 NaCl+ sodium chloride cation nacl+  
301 KCl Potassium Chloride kcl  
302 CuF Copper monofluoride cuf  
303 LiBr- lithium bromide anion libr-  
304 LiBr+ lithium bromide cation libr+  
305 CuCl Copper monochloride cucl  
306 NaBr Sodium Bromide nabr  
307 NaBr- sodium bromide anion nabr-  
308 NaBr+ sodium bromide cation nabr+  
309 KBr Potassium Bromide kbr  
310 KI Potassium Iodide ki  
311 LiF- lithium fluoride anion lif-  
312 BeF Beryllium monofluoride bef  
313 BeF- Beryllium monofluoride anion bef-  
314 BeF+ Beryllium monofluoride cation bef+  
315 BeCl beryllium monochloride becl  
316 MgF Magnesium monofluoride mgf  
317 MgF- magnesium fluoride anion mgf-  
318 CaF Calcium monofluoride caf  
319 MgCl magnesium monochloride mgcl  
320 MgCl- magnesium monochloride anion mgcl-  
321 MgCl+ magnesium monochloride cation mgcl+  
322 CaCl calcium monochloride cacl  
323 ZnF- Zinc monofluoride anion znf-  
324 ZnF+ Zinc monofluoride cation znf+  
325 ZnCl Zinc monochloride zncl  
326 BeCl- beryllium monochloride anion becl-  
327 BeCl+ beryllium monochloride cation becl+  
328 BF- Boron monofluoride anion bf-  
329 BF+ Boron monofluoride cation bf+  
330 AlF- Aluminum monofluoride anion alf-  
331 AlF+ Aluminum monofluoride cation alf+  
332 BCl boron monochloride bcl  
333 BCl- boron monochloride anion bcl-  
334 BCl+ boron monochloride cation bcl+  
335 AlCl- aluminum monochloride anion alcl-  
336 AlCl+ aluminum monochloride cation alcl+  
337 BBr Boron monobromide bbr  
338 CF- carbon monofluoride anion cf-  
339 CF+ carbon monofluoride cation cf+  
340 CCl carbon monochloride ccl  
341 CCl- carbon monochloride anion ccl-  
342 CCl+ carbon monochloride cation ccl+  
343 SiF- silicon monofluoride anion sif-  
344 SiCl- silicon monochloride anion sicl-  
345 SiCl+ silicon monochloride cation sicl+  
346 NF nitrogen fluoride nf  
347 NF- nitrogen monofluorine anion nf-  
348 NF+ nitrogen monofluoirde cation nf+  
349 NCl- nitrogen monochloride anion ncl-  
350 NCl+ nitrogen monochloride cation ncl+  
351 PF phosphorus monofluoride pf  
352 PF- phosphorus monofluoride anion pf-  
353 PF+ phosphorus monofluoride cation pf+  
354 PCl phosphorus chloride pcl  
355 PCl- phosphorus monochloride anion pcl-  
356 PCl+ phosphorus monochloride cation pcl+  
357 NBr nitrogen monobromide nbr  
358 SbF Antimony monofluoride sbf  
359 SbCl Antimony monochloride sbcl  
360 FO- flourine oxide anion fo-  
361 FO+ fluorine monoxide cation fo+  
362 ClO- chlorine monoxide anion clo-  
363 SF- sulfur monofluoride anion sf-  
364 SCl- sulfur monochloride anion scl-  
365 BrO- Bromine monoxide anion bro-  
366 IO Iodine monoxide io  
367 ClF- clorine monofluoride anion clf-  
368 BrF- bromine fluoride anion brf-  
369 BrF+ bromine fluoride cation brf+  
370 BrCl- bromine chloride anion brcl-  
371 BrCl+ bromine chloride cation brcl+  
372 I2 Iodine diatomic i2  
373 HCCl Chloromethylene hccl  
374 CHBr bromomethylene chbr  
375 DOCl Hypochlorous acid-d docl  
376 HOBr+ Hypobromous acid cation hobr+  
377 FHF Hydrogen difluoride fhf  
378 FHF- Hydrogen difluoride anion fhf-  
379 NH2F monofluoroamine nh2f  
380 H2F2 Hydrogen fluoride dimer h2f2  
381 CD3Cl methyl chloride d3 cd3cl  
382 CH3I methyl iodide ch3i  
383 Ne2 Neon diatomic ne2  
384 C3+ carbon trimer cation c3+  
385 C3H3 Propargyl radical propargyl  
386 C3H3- Propargyl anion c3h3-  
387 C3H3+ cyclopropenyl cation cpr+  
388 C3H3+ Propargyl cation c3h3+  
389 C3H5+ Allyl cation allyl+  
390 CH3CHCH 1-propenyl radical ch3chch  
391 Zn(CH3)2 dimethyl zinc dmz  
392 SiH2(CH3)2 dimethylsilane dms  
393 CuCN Copper cyanide cucn  
394 CN2 3H-Diazirin-3-ylidene cn2  
395 NCN Cyanoimidogen ncn  
396 N3- azide anion n3-  
397 HCNN diazomethyl radical hcnn  
398 CH2N2 diazirine ch2n2  
399 CH2NN diazomethane ch2nn  
400 CH3CN+ Acetonitrile cation ch3cn+  
401 CH3NC methyl isocyanide ch3nc  
402 CH3CHN methylmethaniminyl radical ch3chn  
403 NHCHNH2 aminomethanimine cn2h4  
404 C2H5N Aziridine c2h5n  
405 CH2CHNH2 aminoethene aminoethene  
406 CH2NCH3 N-methylmethanimine nmm  
407 CH3CHNH ethanimine ethanimine  
408 NH2BHNH2 diaminoborane nh2bhnh2  
409 NH2CH2NH2 diaminomethane nh2ch2nh2  
410 CH3NHCH3 Dimethylamine ch3nhch3  
411 NH2CH2NH3+ diaminoethane, protonated pdam  
412 Li2O+ dilithium oxide cation li2o+  
413 CNO- fulminate cno-  
414 NCO- cyanate nco-  
415 SCN thiocyanato radical scn  
416 SCN- thiocyanide anion scn-  
417 BO2 Boron dioxide bo2  
418 BO2- Boron dioxide anion bo2-  
419 BO2+ Boron dioxide cation bo2+  
420 N2O+ Nitrous oxide cation n2o+  
421 NNS Nitrogen sulfide nns  
422 PPO Phosphorus oxide phosphide ppo  
423 CO2- Carbon dioxide anion co2-  
424 OCS+ Carbonyl sulfide cation cos+  
425 SiO2 silicon dioxide sio2  
426 CS2+ Carbon disulfide cation cs2+  
427 GeS2 Germanium disulfide ges2  
428 NO2- Nitrogen dioxide anion no2-  
429 PO2 Phosphorus dioxide po2  
430 PO2- Phosphorus dioxide anion po2-  
431 PO2+ Phosphorus dioxide cation po2+  
432 AsO2 Aresenic dioxide aso2  
433 O3- Ozone anion o3-  
434 O3+ Ozone cation o3+  
435 SO2- Sulfur dioxide anion so2-  
436 SO2+ Sulfur dioxide cation so2+  
437 S3- Sulfur trimer anion s3-  
438 CS2H+ Carbon disulfide, protonated cs2h+  
439 HNCO Isocyanic acid hnco  
440 HOCN cyanic acid hocn  
441 HCO2- formate anion hco2-  
442 HNNO nitrosoazane hnno  
443 HCOO formate neutral radical hcoo  
444 HOCO+ Hydrocarboxyl cation hoco+  
445 HNO2 Nitrous acid hno2  
446 HNO2+ nitrous acid cation hno2+  
447 CH2CO+ Ketene cation ch2co+  
448 HCCOH ethynol hccoh  
449 Mg(OH)2 Magnesium dihydroxide h2mgo2  
450 CH2O2 Dioxirane diox  
451 H2O3 Hydrogen trioxide h2o3  
452 NaOCH3 Sodium methoxide naoch3  
453 CH2CHO Vinyloxy radical ch2cho  
454 CH3CO Acetyl radical ch3co  
455 CH3CO- Acetyl anion ch3co-  
456 CH3CO+ acetyl cation ch3co+  
457 CH2OOH CH2OOH radical ch2ooh  
458 CH3OO methylperoxy radical ch3oo  
459 CH3OO- methylperoxy anion ch3oo-  
460 CH3OO+ methylperoxy cation ch3oo+  
461 CH2CHOH ethenol ch2choh  
462 H2CONH2+ protonated formamide h2conh2+  
463 NH3CHO+ Formamide, N-Protonated nh3cho+  
464 CH2(OH)2 methanediol ch2o2h2  
465 CH3OOH Methyl peroxide ch3ooh  
466 H2OH2CO water formaldehyde dimer h2oh2co  
467 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
468 CH3CH2O Ethoxy radical ethoxy  
469 CH3OCH2 methoxymethyl radical ch3och2  
470 CH3OHH2O methanol water dimer ch3ohh2o  
471 H2OCH3OH water methanol dimer h2och3oh  
472 ZnF2 Zinc difluoride znf2  
473 FCN Cyanogen fluoride fcn  
474 ClCN chlorocyanogen clcn  
475 BeF2 Beryllium fluoride bef2  
476 MgF2 Magnesium fluoride mgf2  
477 BeCl2 Beryllium chloride becl2  
478 MgCl2 Magnesium dichloride mgcl2  
479 CaCl2 Calcium Chloride cacl2  
480 ZnCl2 Zinc dichloride zncl2  
481 CaF2 Calcium difluoride caf2  
482 BrNO Nitrosyl bromide brno  
483 CF2- Difluoromethylene anion cf2-  
484 CF2+ Difluoromethylene cation cf2+  
485 CCl2 dichloromethylene ccl2  
486 CCl2- dichloromethylene anion ccl2-  
487 CCl2+ dichloromethylene cation ccl2+  
488 SiCl2 Dichlorosilylene sicl2  
489 GeF2 Germanium difluoride gef2  
490 FOO Dioxygen monofluoride radical foo  
491 ClOO chloroperoxy radical cloo  
492 ClOO+ chloroperoxy cation cloo+  
493 OClO+ Chlorine dioxide cation oclo+  
494 ClS2 Sulfur chloride cls2  
495 NF2 Difluoroamino radical nf2  
496 NF2+ Difluoroamino cation nf2+  
497 F2O Difluorine monoxide f2o  
498 SF2- sulfur difluoride anion sf2-  
499 SF2+ sulfur difluoride cation sf2+  
500 Cl2O Dichlorine monoxide cl2o  
501 SCl2 Sulfur dichloride scl2  
502 BrOCl Bromine hypochlorite brocl  
503 BrOBr Bromine oxide brobr  
504 F3- trifluoride anion f3-  
505 Cl3- trichloride anion cl3-  
506 HCCF+ fluoroacetylene cation hccf+  
507 HFCO formyl fluoride hfco  
508 COHCl Formyl chloride cohcl  
509 COHBr Formyl bromide cohbr  
510 BHF2 Difluoroborane bhf2  
511 BHCl2 Borane, dichloro- bhcl2  
512 HOClO Chlorous acid hoclo  
513 CH2FCl fluorochloromethane ch2fcl  
514 CH2CHF+ fluoroethene cation ch2chf+  
515 C2H3Cl Ethene, chloro- ch2chcl  
516 C2H3Br vinyl bromide c2h3br  
517 CH3OCl methyl hypochlorite ch3ocl  
518 C2H5F fluoroethane c2h5f  
519 CH3CH2Cl Ethyl chloride c2h5cl  
520 CH3SiFH2 fluoromethylsilane ch3sifh2  
521 C2H5I Ethyl iodide c2h5i  
522 KrF2 Krypton difluoride krf2  
523 C4+ Carbon tetramer cation c4+  
524 C2H3CCH 1-Buten-3-yne c2h3cch  
525 C4H4 cyclobutadiene cbd  
526 H2CCCCH2 Butatriene h2cccch2  
527 C4H6 Cyclobutene c822355  
528 C4H6 Methylenecyclopropane c6142730  
529 CH2CCHCH3 1,2-Butadiene butad12  
530 CH2CHCHCH2 1,3-Butadiene c106990  
531 CH3CCCH3 2-Butyne c503173  
532 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
533 CH3CHCHCH3 2-Butene, (E)- bute2e  
534 CH3CHCHCH3 2-Butene, (Z)- bute2z  
535 B(CH3)3 trimethylborane bme3  
536 Al(CH3)3 trimethyl aluminum tma  
537 C(CH3)3 Tert-butyl radical tbutyl  
538 CH2CH(CH3)2 Isobutyl radical isobutyl  
539 CH3CHCH2CH3 2-Butyl radical butyl2  
540 CH3CH(CH3)CH3 Isobutane isobutane  
541 SiH(CH3)3 trimethylsilane trimsi  
542 C2N2+ Cyanogen cation c2n2+  
543 P4 Phosphorus tetramer p4  
544 HCCCN Cyanoacetylene hcccn  
545 C3H3N acrylonitrile ch2chcn  
546 CH5N3 Guanidine guanidine  
547 CH6N3+ guanidinium ch6n3+  
548 C3H7N Cyclopropylamine cpram  
549 C3H7N Azetidine azet  
550 C2H8N2 Ethylenediamine ethdiam  
551 CH3NHNHCH3 dimethyl hydrazine dmh  
552 CH3CH(NH2)CH3 2-Propanamine pram2  
553 N(CH3)3 Trimethylamine trimeam  
554 As(CH3)3 trimethyl arsine tmas  
555 Li2O2 dilithium dioxide li2o2  
556 Na2O2 disodium dioxide na2o2  
557 B2O2 Diboron dioxide b2o2  
558 CO3 Carbon trioxide co3  
559 CO3-- carbonate co3--  
560 NO3 Nitrogen trioxide no3  
561 NO3+ nitrogen trioxide cation no3+  
562 SO3- Sulfur trioxide anion so3-  
563 SO3+ Sulfur trioxide cation so3+  
564 SeO3 selenium trioxide seo3  
565 HCO3- bicarbonate anion hco3-  
566 HSO3 Hydroxysulfonyl radical hso3  
567 C2H2CO cyclopropenone c2h2co  
568 HCCCHO 2-propynal hcccho  
569 C2H2O2+ Ethanedial cation c2h2o2+  
570 H2CO3 Carbonic acid h2co3  
571 H2CS3 thiocarbonic acid h2cs3  
572 H2NO3+ Nitric Acid, Protonated h2no3+  
573 CH3COO- acetate anion ch3coo-  
574 CH3ONO Methyl nitrite ch3ono  
575 H3BO3 Boric acid h3bo3  
576 H3CO3+ carbonic acid, protonated h3co3+  
577 C3H4O 2-Propyn-1-ol c107197  
578 C3H4O allenol c9000071  
579 C3H4O Cyclopropanone cpone  
580 C3H4O Methylketene c6004440  
581 NH2CONH2+ Urea cation urea+  
582 NH2CSNH2 Thiourea thiourea  
583 C2H4O2 1,3-dioxetane c2h4o2  
584 CH3COOH Acetic acid ch3cooh  
585 CH3OCHO methyl formate ch3ocho  
586 CHOCH2OH hydroxy acetaldehyde haa  
587 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
588 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
589 HCOOHH2O Formic acid water dimer hcoohh2o  
590 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
591 CH3CONH2 Acetamide acetamide  
592 C2H5OO ethylperoxy radical c2h5oo  
593 C3H6O Propylene oxide prox  
594 CH3COCH3- acetone anion ch3coch3-  
595 C3H6S Thietane thietane  
596 C3H6S Thiirane, methyl- methiirane  
597 CH3CSCH3 Thioacetone ch3csch3  
598 C2H6O2 1,2-Ethanediol ethdiol  
599 CH3OOCH3 dimethylperoxide dmp  
600 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
601 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
602 CH3COHCH3+ acetone, protonated acetoneh+  
603 CH3CHOHCH3 Isopropyl alcohol isoproh  
604 C3H7SH 1-Propanethiol prsh  
605 CH3CHSHCH3 2-Propanethiol isoprsh  
606 CH3SCH2CH3 Ethane, (methylthio)- etsme  
607 H2OCH3OCH3 water dimethylether dimer h2och3och3  
608 Na2F2 Sodium Fluoride Dimer na2f2  
609 Na2Cl2 Disodium dichloride na2cl2  
610 C2F2 difluoroacetylene c2f2  
611 C2Cl2 dichloroacetylene c2cl2  
612 C2Cl2+ dichloroacetylene cation c2cl2+  
613 ClNO2 Nitryl chloride clno2  
614 BrONO Bromine nitrite brono  
615 N2F2 (Z)-Difluorodiazene n2f2_z  
616 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
617 COFCl Carbonic chloride fluoride cofcl  
618 CCl2O Phosgene cl2co  
619 Cl2CS Thiophosgene cl2cs  
620 COBr2 Carbonic dibromide cobr2  
621 BF3 Borane, trifluoro- bf3  
622 BF3- Borane, trifluoro- anion bf3-  
623 AlF3 Aluminum trifluoride alf3  
624 AlF2Cl Aluminum chloride difluoride alclf2  
625 AlFCl2 Aluminum dichloride fluoride alcl2f  
626 AlCl3 Aluminum trichloride alcl3  
627 BBr3 Boron tribromide bbr3  
628 AlBr3 Aluminum Bromide albr3  
629 ClO3 Chlorine trioxide clo3  
630 ClO3- chlorate anion clo3-  
631 BrO3- Bromate anion bro3-  
632 CF3 Trifluoromethyl radical cf3  
633 CCl3 Trichloromethyl radical ccl3  
634 CCl3- Trichloromethyl anion ccl3-  
635 CCl3+ Trichloromethyl cation ccl3+  
636 SiCl3 trichlorosilyl radical sicl3  
637 SiCl3+ trichlorosilyl cation sicl3+  
638 FOOF Perfluoroperoxide foof  
639 F2SO Thionyl Fluoride f2so  
640 FSSF Difluorodisulfane fssf  
641 S2F2 Thio-thionyl fluoride s2f2  
642 SOCl2 thionyl chloride socl2  
643 SeOCl2 selenium oxychloride seocl2  
644 NF3- Nitrogen trifluoride anion nf3-  
645 NF3+ Nitrogen trifluoride cation nf3+  
646 PF3 Phosphorus trifluoride pf3  
647 AsF3 Arsenic trifluoride asf3  
648 PCl3 Phosphorus trichloride pcl3  
649 PBr3 Phosphorus tribromide pbr3  
650 AsBr3 Arsenic tribromide asbr3  
651 ClSSCl Disulfur dichloride s2cl2  
652 SF3 Sulfur trifluoride sf3  
653 BrF3 Bromine trifluoride brf3  
654 CHF2Cl difluorochloromethane chf2cl  
655 CHFCl2 fluorodichloromethane chfcl2  
656 CDCl3 trichloromethane-d cdcl3  
657 CHCl3 Chloroform chcl3  
658 SiHCl3 Trichlorosilane sihcl3  
659 CHCl2I dichloroiodomethane chcl2i  
660 CHClBr2 Methane, dibromochloro- chclbr2  
661 CHBr3 bromoform chbr3  
662 CHI3 Iodoform chi3  
663 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
664 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
665 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
666 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
667 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
668 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
669 C2H2Br2 1,1-dibromoethene c2h2br2  
670 CH2FCHO Fluoroacetaldehyde ch2fcho  
671 CH3COF Acetyl fluoride ch3cof  
672 CH3COCl Acetyl Chloride ch3cocl  
673 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
674 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
675 CH2CFCH3 2-fluoropropene 2fpro  
676 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
677 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
678 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
679 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
680 CH3CH2CH2Br n-propyl bromide prbr  
681 CH3CHBrCH3 i-propyl bromide iprbr  
682 C3H9O+ trimethyl oxonium cation c3h9o+  
683 C5H5 cyclopentadienyl radical c5h5  
684 C5H5- cylopentadienyl anion c5h5-  
685 C5H6 1,3-Cyclopentadiene c542927  
686 C5H6 1-Buten-3-yne, 2-methyl- c78808  
687 C5H6 3-Penten-1-yne, (E)- c2004695  
688 C5H6 3-Penten-1-yne, (Z)- c1574409  
689 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
690 C5H6 Cyclopropylacetylene c6746947  
691 C5H7 1,3-pentadienyl radical pdyl  
692 C5H7 cyclopentenyl radical cpyl  
693 C5H8 1,2-Butadiene, 3-methyl- c598254  
694 C5H8 1,2-Pentadiene c591957  
695 C5H8 1,3-Butadiene, 2-methyl- c78795  
696 C5H8 1,3-Pentadiene, (E)- c2004708  
697 C5H8 1,3-Pentadiene, (Z)- c1574410  
698 C5H8 1,4-Pentadiene c591935  
699 C5H8 1-pentyne a1pentyne  
700 C5H8 2,3-Pentadiene c591968  
701 C5H8 Cyclobutane, methylene- c1120565  
702 C5H8 Cyclopentene c142290  
703 CH3CCCH2CH3 2-Pentyne 2pentyne  
704 C5H10 1-Butene, 2-methyl- c563462  
705 C5H10 2-Butene, 2-methyl- c513359  
706 C5H10 2-Pentene, (E)- c646048  
707 C5H10 2-Pentene, (Z)- c627203  
708 C5H10 Cyclopentane c287923  
709 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
710 CH2CHCH2CH2CH3 1-pentene pentene  
711 C5H11 2-Methylbut-2-yl radical c4348350  
712 C5H12 Butane, 2-methyl- buta2  
713 C5H12 Pentane pentane  
714 C5H12 Propane, 2,2-dimethyl- neopentane  
715 Si(CH3)4 tetramethylsilane tms  
716 N2O3 Dinitrogen trioxide n2o3  
717 C3H2N2 Malononitrile c3h2n2  
718 C2H3N3 1H-1,2,4-Triazole c288880  
719 C3H4N2 1H-Pyrazole 1hpyraz  
720 C4H5N (E)-2-Butenenitrile c627269  
721 C4H5N (Z)-2-Butenenitrile c1190767  
722 C4H5N 2H-pyrrole pyrrole2  
723 C4H5N 3H-pyrrole pyrrole3  
724 C4H5N Cyclopropanecarbonitrile c5500210  
725 CH2CHCH2CN Allylcyanide ch2chch2cn  
726 C3H6N2 3-Aminopropionitrile c151188  
727 C5H8 Bicyclo[2.1.0]pentane c185944  
728 C5H8 Spiropentane c157404  
729 C4H9N Cyclobutylamine cbam  
730 C4H9N Pyrrolidine pyrrolidine  
731 C3H10N2 1,2-Diaminopropane diampr12  
732 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
733 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
734 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
735 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
736 NC4H12+ tetramethyl ammonium cation nc4h12+  
737 C3O2+ Carbon suboxide cation c3o2+  
738 CaCO3 Calcium Carbonate caco3  
739 ONONO Nitrosyl nitrite onono  
740 PO4--- phosphate po4---  
741 SO4-- sulfate so4--  
742 HOONO2 peroxy nitric acid hoono2  
743 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
744 C3H2O2 Propiolic acid c3h2o2  
745 CHOCOOH oxo acetic acid oaa  
746 H2SO4 Sulfuric acid h2so4  
747 H2SeO4 Selenic acid h2seo4  
748 CH3C(O)OO acetyl peroxy radical ch3coo2  
749 CH3NO3 Methyl nitrate ch3no3  
750 H3PO4 Phosphoric Acid h3po4  
751 C4H4O Furan furan  
752 C4H4O+ Furan cation furan+  
753 C4H4S Thiophene furans  
754 C3H4O2 β–Propiolactone beta  
755 C3H4O2 2-Propenoic acid propenoic2  
756 C3H4O2 Methyl glyoxal megly  
757 C3H4O2 propanedial propanedial  
758 C3H4O2 propenalol propenalol  
759 HOCHCCHOH allenediol aldiol  
760 C2H4O3 1,2,3-trioxolane c2h4o3  
761 C2H4O3 trioxolane124 triox  
762 HOCH2COOH Hydroxyacetic acid hac  
763 CH2CHCONH2 Acrylamide c79061  
764 CH5N3S Hydrazinecarbothioamide c79196  
765 H2NCH2COOH Glycine glycine  
766 C4H6O cis-2-butenal butenal2c  
767 C4H6O Cyclobutanone cbutone  
768 C4H6O Furan, 2,3-dihydro- furan23h  
769 C4H6O Furan, 2,5-dihydro- furan25h  
770 CH2CHOCHCH2 Vinyl ether vinylether  
771 CHOCHCHCH3 2-Butenal butenal2  
772 C4H6S Thiophene, 2,3-dihydro- thiop23h  
773 C4H6S Thiophene, 2,5-dihydro- thiop25h  
774 C2H6N2O Urea, methyl- c598505  
775 C3H6O2 1,3-Dioxolane dioxolane  
776 CH3COOCH3 methyl acetate aame  
777 CH3SSSCH3 dimethyl trisulfide c2h6s3  
778 C3H7NO dimethylformamide dmf  
779 C3H7NO Propanamide propanam  
780 C2H3OC2H5 Ethene, ethoxy- c109922  
781 C4H8O Cyclobutanol c2919235  
782 C4H8O Furan, tetrahydro- thf  
783 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
784 CH3COCH2CH3 2-Butanone buta2one  
785 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
786 CHOCH2CH2CH3 Butanal butanal  
787 C3H8O2 1,3-Propanediol c504632  
788 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
789 C3H8O2 Methane, dimethoxy- c109875  
790 C3H8O2 Propylene glycol c57556  
791 C3H8S2 1,3-Propanedithiol c109808  
792 C4H10O 1-Propanol, 2-methyl- c78831  
793 C4H10O 2-Butanol, (.+/-.)- butanol2  
794 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
795 C4H10O Propane, 2-methoxy- c598538  
796 C4H10O+ 1-Butanol cation butanol1+  
797 C2H5SC2H5 Diethyl sulfide etset  
798 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
799 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
800 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
801 FNO3 Fluorine nitrate fno3  
802 ClONO2 Chlorine nitrate clono2  
803 TiCl4 Titanium tetrachloride ticl4  
804 ClO4- perchlorate anion clo4-  
805 BF4- tetrafluoroboron anion bf4-  
806 ClFO3 Perchloryl fluoride clfo3  
807 SO2F2 Sulfuryl fluoride so2f2  
808 SO2Cl2 Sulfuryl chloride so2cl2  
809 F3NO Nitrogen trifluoride oxide f3no  
810 F3PO Phosphoryl fluoride pf3o  
811 Cl3PO Phosphoryl chloride pcl3o  
812 CF4 Carbon tetrafluoride cf4  
813 SiF4 Silicon tetrafluoride sif4  
814 CFCl3 Trichloromonofluoromethane cfcl3  
815 CCl4+ Carbon tetrachloride cation ccl4+  
816 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
817 SiCl4 Silane, tetrachloro- sicl4  
818 CF3I trifluoroiodomethane cf3i  
819 CBrCl3 Methane, bromotrichloro- cbrcl3  
820 GeCl4 Germanium Tetrachloride gecl4  
821 CBr3I tribromoiododmethane cbr3i  
822 C2HF3 Trifluoroethylene c2hf3  
823 C2HF3+ Trifluoroethylene cation c2hf3+  
824 CHClCCl2 Trichloroethylene chclccl2  
825 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
826 HClO4 perchloric acid hclo4  
827 HSO3F Fluorosulfonic acid hso3f  
828 CF3OH trifluoromethanol cf3oh  
829 CHClCCHCl 1,3-dichloroallene chclcchcl  
830 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
831 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
832 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
833 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
834 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
835 SiCl3CH3 methyltrichlorosilane sicl3ch3  
836 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
837 NH3BCl3 Amminetrichloroboron nh3bcl3  
838 C3H5ClO Oxirane, (chloromethyl)- c106898  
839 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
840 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
841 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
842 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
843 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
844 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
845 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
846 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
847 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
848 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
849 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
850 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
851 C4H9F 1-fluorobutane butaf1  
852 CH3CHFCH2CH3 2-fluorobutane butaf2  
853 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
854 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
855 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
856 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
857 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
858 C6H4 Benzyne benzyne  
859 C6H5 phenyl phenyl  
860 C6H5- phenyl anion phenyl-  
861 C6H6 2,4-Hexadiyne hexadiyne  
862 C6H6 3,4-Dimethylenecyclobutene cb34m  
863 C6H6+ Benzene cation c6h6+  
864 C6H8 (E)-hexa-1,3,5-triene c821078  
865 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
866 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
867 C6H8 1,3-Cyclohexadiene cyhexadiene13  
868 C6H8 1,4-Cyclohexadiene cyhexadiene14  
869 C6H8 3-Methylenecyclopentene c930267  
870 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
871 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
872 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
873 C6H10 1,3-Hexadiene, (E)- hexdi13e  
874 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
875 C6H10 1,4-Hexadiene, (E)- hexdi14t  
876 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
877 C6H10 1-Butyne, 3,3-dimethyl- c917920  
878 C6H10 1-Hexyne hexyne1  
879 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
880 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
881 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
882 C6H10 2-Hexyne c764352  
883 C6H10 cyclohexene cyclohexene  
884 C6H10 Cyclopentene, 1-methyl- c693890  
885 C6H10 Cyclopentene, 3-methyl- c1120623  
886 C6H10 Cyclopentene, 4-methyl- c1759815  
887 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
888 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
889 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
890 C6H12 (E)-2-Hexene e2hexene  
891 C6H12 (E)-3-methylpent-2-ene c616126  
892 C6H12 (Z)-3-methylpent-2-ene c922623  
893 C6H12 (Z)-hex-2-ene z2hexene  
894 C6H12 2,3-dimethyl-but-2-ene tmeet  
895 C6H12 3-methylenepentane c760214  
896 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
897 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
898 C6H12 Cyclohexane cyclohexane  
899 C6H12 Cyclopentane, methyl- c96377  
900 C6H12 Ethylcyclobutane c4806615  
901 C6H14 Butane, 2,2-dimethyl- buta22  
902 C6H14 Butane, 2,3-dimethyl- buta23  
903 C6H14 Hexane hexane  
904 C6H14 Pentane, 2-methyl- penta2  
905 C6H14 Pentane, 3-methyl- penta3  
906 C4N2 2-Butynedinitrile c4n2  
907 C2H2N4 sym-tetrazine ttz  
908 C3H3N3 1,3,5-Triazine triazine135  
909 CH3N5 5-Aminotetrazole c4418615  
910 C4H4N2 1,3-Diazine diazine13  
911 C4H4N2 Pyrazine pyrazine  
912 C4H4N2 Pyridazine pyridazine  
913 C4H4N2 Succinonitrile c110612  
914 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
915 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
916 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
917 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
918 C5H5N E-2,4-pentadienenitrile bdcn  
919 C5H5N Pyridine pyridine  
920 B3N3H6 borazine borazine  
921 C6H6 Fulvene fulvene  
922 C4H6N2 1H-Imidazole, 2-methyl- c693981  
923 C5H7N (E)-2-Pentenenitrile c26294984  
924 C5H7N (E)-3-Pentenenitrile c16529661  
925 C5H7N (Z)-2-Pentenenitrile c25899507  
926 C5H7N 1H-Pyrrole, 1-methyl- c96548  
927 C5H7N Cyclobutanecarbonitrile c4426113  
928 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
929 C5H9N Butanenitrile, 2-methyl- c18936179  
930 C5H9N Pentanenitrile c110598  
931 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
932 C6H10 Bicyclo[3.1.0]hexane c285585  
933 C5H11N Cyclopentanamine cypentam  
934 C5H11N Piperidine piper  
935 C4H12N2 1,2-Butanediamine c4426486  
936 C4H12N2 2-Methyl-1,2-propanediamine c811938  
937 Li2CO3 Lithium Carbonate li2co3  
938 Na2CO3 Sodium Carbonate na2co3  
939 C2O4-- oxalate anion c2o4  
940 N2O4 Dinitrogen tetroxide n2o4  
941 C2H3NO3 Oxamic acid oxamic  
942 C4H4O2 2(5H)-Furanone furanone  
943 C4H4O2 2-Oxetanone, 4-methylene- c674828  
944 C2H4N2O2 Oxalamide oxalamide  
945 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
946 C3H4S3 1,3-Dithiolane-2-thione c822388  
947 C4H5NO 3-Methylisoxazole isox3m  
948 C4H5NO Isoxazole, 5-methyl- c5765446  
949 C4H5NS 4-Methylthiazole c693958  
950 C5H6O 2-methylfuran furan2m  
951 C5H6O 3-Methylfuran furan3m  
952 C5H6S Thiophene, 2-methyl- c554143  
953 C5H6S Thiophene, 3-methyl- c616444  
954 C4H6O2 2,3-Butanedione c431038  
955 C4H6O2 2-Propenoic acid, methyl ester c96333  
956 C4H6O2 Crotonic Acid crot  
957 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
958 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
959 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
960 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
961 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
962 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
963 C4H6OS Vinyl sulfoxide c1115157  
964 CH6N4S Carbonothioic dihydrazide thiacarb  
965 C2H6N2O2 (E)-Azodioxymethane c37765154  
966 C2H6N2O2 Dimethylnitroamine c4164287  
967 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
968 C2H6O3S Sulfurous acid, dimethyl ester c616422  
969 C4H7NO 2-Pyrrolidinone c616455  
970 C4H7NO Ethoxyacetonitrile etoaccn  
971 C4H7NO Methacrylamide c79390  
972 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
973 HCONH2CN2H4 formamide aminomethanimine dimer d13  
974 C3H7ONO Propyl nitrite prono  
975 CH3CH(CH3)ONO Isopropyl nitrite c541424  
976 CH3CH(NH2)COOH Alanine alanine  
977 CH3NHCH2COOH Sarcosine sarcosine  
978 NH2CH2CH2COOH β–alanine betaalanine  
979 NH2COOC2H5 Urethane urethane  
980 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
981 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
982 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
983 NH2CONHC2H5 Urea, ethyl- c625525  
984 C4H8O2 1,3-Dioxane dioxan13  
985 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
986 C4H8O2 1,4-Dioxane dioxan14  
987 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
988 C4H8OS s-Ethyl thioacetate c625605  
989 C3H8O3 1,2,3-Propanetriol glycerin  
990 C3H8O2S (Methylsulfonyl)ethane c594434  
991 C4H9NO Butanamide c541355  
992 C4H9NO Propanamide, 2-methyl- c563837  
993 C5H10O 2-Butanone, 3-methyl- c563804  
994 C5H10O 2H-Pyran, tetrahydro- c142687  
995 C5H10O 2-Pentanone mpk  
996 C5H10O Cyclopentanol c96413  
997 C5H10O Oxetane, 3,3-dimethyl- c6921353  
998 C5H10O Pentanal pal  
999 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
1000 C5H10S 3-Ethylthio-1-propene c5296628  
1001 C5H10S Cyclopentanethiol c1679078  
1002 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
1003 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
1004 C4H10O2 1,1-Dimethoxyethane c534156  
1005 C4H10O2 1,3-Butanediol budiol13  
1006 C4H10O2 1,4-Butanediol budiol14  
1007 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
1008 C4H10OS Diethyl sulfoxide c70291  
1009 C4H10S2 1,4-Butanedithiol budisl14  
1010 C4H11NO Diethylhydroxylamine c3710847  
1011 C5H12O 1-Butanol, 2-methyl- c137326  
1012 C5H12O 1-Butanol, 3-methyl- c123513  
1013 C5H12O 1-Pentanol pentanol1  
1014 C5H12O 2-Butanol, 3-methyl- c598754  
1015 C5H12O 2-Pentanol peol2  
1016 C5H12O 3-Pentanol pentan3ol  
1017 C5H12O Butane, 1-methoxy- meobu  
1018 C5H12O Propane, 1-ethoxy- proet  
1019 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1020 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1021 C5H12S 1-Butanethiol, 3-methyl- c541311  
1022 C5H12S 1-Pentanethiol c110667  
1023 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1024 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1025 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1026 C5H12S Butane, 1-(methylthio)- c628295  
1027 C5H12S Ethyl propyl sulfide c4110503  
1028 C5H12S Propane, 2-(ethylthio)- c5145993  
1029 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1030 CF3CN Acetonitrile, trifluoro- cf3cn  
1031 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1032 B2F4 Diboron tetrafluoride b2f4  
1033 C2F4 Tetrafluoroethylene c2f4  
1034 C2F4+ Tetrafluoroethylene cation c2f4+  
1035 C2FCl3 fluorotrichloroethene c2fcl3  
1036 C2Cl4 Tetrachloroethylene c2cl4  
1037 AsF5 Arsenic pentafluoride asf5  
1038 PCl5 Phosphorus pentachloride pcl5  
1039 SF5 Sulfur pentafluoride sf5  
1040 SbCl5 Antimony pentachloride sbcl5  
1041 BrF5 bromine pentafluoride brf5  
1042 ClF5 chlorinepentafluoride clf5  
1043 CF3CHO trifluoroacetaldehyde cf3cho  
1044 CCl3CHO trichloroacetaldehyde ccl3cho  
1045 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1046 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1047 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1048 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1049 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1050 C4H8Cl2 1,4-Dichlorobutane c110565  
1051 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1052 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1053 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1054 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1055 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1056 C5H11Cl Pentane, 1-chloro- pencl1  
1057 C6H5CH2 benzyl radical benzyl  
1058 C6H5CH3 toluene toluene  
1059 C7H8 cycloheptatriene cht  
1060 C7H8 Norbornadiene norbor  
1061 C7H8 Quadricyclane qucy  
1062 C7H12 Norbornane nor  
1063 C7H14 cycloheptane c7h14  
1064 C7H16 2-methylhexane 2mhex  
1065 C7H16 3-methylhexane hex3m  
1066 C7H16 heptane heptane  
1067 C6H7N 2-Methylpyridine mp  
1068 C6H5NH2 aniline aniline  
1069 C6H13N 2-Methylpiperidine pip2m  
1070 C6H13N cyclohexanamine cham  
1071 C6H15N triethylamine tea  
1072 N2O5 Dinitrogen pentoxide n2o5  
1073 C4H2O3 Maleic Anhydride malan  
1074 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1075 C6H5O phenoxy radical phenoxy  
1076 C5H5NO 2(1H)-Pyridinone c72762006  
1077 C5H5NO 2(3H)-Pyridinone c9000048  
1078 C5H5NO 2(5H)-Pyridinone c9000037  
1079 C5H5NO 2-Pyridinol c109104  
1080 C5H5NO 3(2H)-Pyridinone c9000004  
1081 C5H5NO 3(4H)-Pyridinone c9000026  
1082 C5H5NO 3(6H)-Pyridinone c9000015  
1083 C5H5NO 3-Pyridinol c109002  
1084 C5H5NO 4(1H)-Pryidinone c9000060  
1085 C5H5NO 4(3H)-Pryidinone c9000059  
1086 C5H5NO 4-Pyridinol c626642  
1087 C6H5OH phenol phenol  
1088 C6H6O 2,4-Cyclohexadienone c24599573  
1089 C6H5SH Benzenethiol phsh  
1090 C4H8O2S Sulfolane sulfolane  
1091 CH(C2H3)3 trivinyl methane tvm  
1092 C6H10O cyclohexanone chexo  
1093 C6H12O hexanal c6h12o  
1094 C3H7OC3H7 di-n-propyl ether propr  
1095 CF3COCl trifluoroacetyl chloride cf3cocl  
1096 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1097 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1098 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1099 CCl3CHCl2 pentachloroethane ccl3chcl2  
1100 C6H5F Fluorobenzene bzf  
1101 C6H5Cl chlorobenzene bzcl  
1102 C6H5Br bromobenzene bzbr  
1103 C6H5CCH phenylacetylene phac  
1104 C8H6 benzocyclobutadiene bcbd  
1105 C8H6 Pentalene pentalene  
1106 C6H5CHCH2 Styrene styrene  
1107 C8H8 cyclooctatetraene cot  
1108 C6H5CH2CH3 Ethylbenzene etbz  
1109 CH3C6H4CH3 meta-xylene mxylene  
1110 CH3C6H4CH3 paraxylene pxylene  
1111 C8H18 Octane c8h18  
1112 C6H5CN phenyl cyanide phcn  
1113 C4O4-- squarate dianion c4o4--  
1114 S8 Octasulfur s8  
1115 C6H4O2 parabenzoquinone pbq  
1116 C4H4N2O2 Uracil uracil  
1117 C6H5OCH3 Anisole anisole  
1118 C6H12O2 Methyl pivalate c598981  
1119 C6H12O2 Hexanoic acid hexa  
1120 C4F4 tetrafluorcyclobutadiene c4f4  
1121 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1122 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1123 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1124 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1125 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1126 C2F6 hexafluoroethane c2f6  
1127 IF7 Iodine heptafluoride if7  
1128 C6H4F2 metadifluorobenzene mdfb  
1129 C6H4F2 orthodifluorobenzene odfb  
1130 C9H8 Indene indene  
1131 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1132 C9H12 n-propyl benzene prbz  
1133 C5H4N4 purine purine  
1134 C8H7N Indole indole  
1135 C6H5NO2 Nitrobenzene c6h5no2  
1136 C6H5COOH benzoic acid benzo  
1137 CH3COC6H5 acetophenone acph  
1138 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1139 C10H16 adamantane adamantane  
1140 C6N4 Tetracyanoethylene tcne  
1141 C6N4- tetracyanoethylene anion tcne-  
1142 C4F6 perfluorobutadiene c4f6  
1143 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1144 C3F8 perfluoropropane c3f8  
1145 Fe(CO)5 Iron pentacarbonyl ipc  
1146 Fe(C5H5)2 ferrocene fecp2  
1147 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1148 C12H8 Acenaphthylene acenaph  
1149 C12H10 biphenyl biphenyl  
1150 C12H10 Heptalene heptalene  
1151 C6F6 hexafluorobenzene c6f6  
1152 C14H10 Anthracene anth  
1153 C14H10 Phenanthrene phenanthrene  
1154 C16H10 Pyrene pyrene  
1155 C18H12 Tetracene tetracene