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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 /6-31G(2df,p)

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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 CH Methylidyne 2Π1/2C∞v
52 SiH Silylidyne 2ΠC∞v
53 SiH+ silicon monohydride cation 1ΣC∞v
54 GeH germylidene 2ΠC∞v
55 GeH+ Germaniun monohyrdide cation 1ΣC∞v
56 CH2 Methylene 3B1C2v
57 CH2 Methylene 3ΣGD∞h
58 CH2 Methylene 1A1C2v
59 CH2- methylene anion 2B1C2v
60 CH2+ methylene cation 2A1C2v
61 CH2+ methylene cation 2ΠD∞h
62 GeH2 germylene 1A1C2v
63 CH3 Methyl radical 2A1D3h
64 CH3- methyl anion 1A1C3v
65 CH3+ methyl cation 1A1'D3h
66 SiH3 Silyl radical 2A1C3v
67 SiH3+ Silyl cation 1A1'D3h
68 GeH3 Germyl radical 2A1C3v
69 GeH3+ germyl cation 1A1'D3h
70 CH4 Methane 1A1Td
71 CH4- Methane anion 2A1Td
72 CH4- Methane anion 2A1C3v
73 SiH2D2 silane-d2   
74 SiH4 Silane 1A1Td
75 GeH4 Germane 1A1Td
76 SiH5+ Silane, protonated   
77 N Nitrogen atom 4SKh
78 P Phosphorus atom 4SKh
79 V Vanadium atom 4FKh
80 V+ Vanadium atom cation 5DKh
81 As Arsenic atomic 4SKh
82 As- Arsenic anion 3PKh
83 As+ Arsenic cation 3PKh
84 PH phosphorus monohydride 3Σ-C∞v
85 AsH Arsenic monohydride 3ΣC∞v
86 NH2 Amino radical 2B1C2v
87 NH2+ Amino cation 3B1C2v
88 NH2+ Amino cation 1A1C2v
89 NH3 Ammonia 1A1C3v
90 NH3- Ammonia anion 2A1C3v
91 NH3+ ammonia cation 2A2"D3h
92 PH3 Phosphine 1A1C3v
93 PH3+ Phosphine cation 2A1C3v
94 AsH3 Arsine 1A1C3v
95 AsH3+ Arsine cation 2A1C3v
96 AsH4+ Arsonium   
97 NH4 Ammonium radical   
98 NH4+ ammonium cation 1A1Td
99 PH4 Phosphoranyl radical   
100 PH4+ phosphonium cation   
101 O Oxygen atom 3SKh
102 S Sulfur atom 3PKh
103 S Sulfur atom   
104 S- Sulfur atom anion 2PKh
105 S+ Sulfur atom cation 4SKh
106 Se Selenium atom 3PKh
107 Se- Selenium atom anion 2PKh
108 Se+ Selenium atom cation 4SKh
109 OH Hydroxyl radical 2ΠC∞v
110 OH- hydroxide anion 1ΣC∞v
111 OH+ hydoxyl cation 3ΣC∞v
112 HS Mercapto radical 2ΠC∞v
113 HS- mercapto anion 1ΣC∞v
114 HS+ sulfur monohydride cation 3ΣC∞v
115 CrH Chromium hydride 6ΣC∞v
116 CrH+ Chromium hydride cation 5ΣC∞v
117 HSe Selenium monohydride 2ΠC∞v
118 HSe- selenium monohydride anion 1ΣC∞v
119 HSe+ selenium monohydride cation 3ΣC∞v
120 H2O Water 1A1C2v
121 H2O- water anion 2A1C2v
122 H2O- water anion 2A'Cs
123 H2O+ water cation 2B1C2v
124 HDO Water-d1 1A1C2v
125 H2S Hydrogen sulfide 1A1C2v
126 H2S+ Hydrogen sulfide cation 2B1C2v
127 H2Se Hydrogen selenide 1A1C2v
128 H2Se+ Hydrogen selenide cation 2B1C2v
129 H3O+ hydronium cation 1A1C3v
130 H3S+ Sulfonium cation 1A1C3v
131 H3Se+ Hydrogen Selenide, protonated 1A1C3v
132 F Fluorine atom 2PKh
133 F- Fluorine atom anion 1SKh
134 F+ Fluorine atom cation 3SKh
135 F+ Fluorine atom cation 1DKh
136 Cl Chlorine atom 2PKh
137 Cl- Chlorine atom anion 1SKh
138 Cl+ Chlorine atom cation 3PKh
139 Cl+ Chlorine atom cation 1DKh
140 Br Bromine atom 2PKh
141 Br- Bromine atom anion 1SKh
142 Br+ Bromine atom cation 3PKh
143 HF Hydrogen fluoride 1ΣC∞v
144 HF- hydrogen fluoride anion 2ΣC∞v
145 HF+ hydrogen fluoride cation 2ΠC∞v
146 HCl Hydrogen chloride 1ΣC∞v
147 HCl- hydrogen chloride anion 2ΣC∞v
148 HCl+ hydrogen chloride cation 2ΠC∞v
149 HBr hydrogen bromide 1ΣC∞v
150 HBr- hydrogen bromide anion 2ΣC∞v
151 HBr+ hydrogen bromide cation 2ΠC∞v
152 H2Cl+ dihydrogen monochloride cation 1A1C2v
153 H2Br+ protonated hydrogen bromide 2A1C2v
154 Ne Neon atom 1SKh
155 Ne Neon atom   
156 Kr Krypton atom 1SKh
157 Kr+ Krypton cation 2PKh
158 HeLi+ Helium Lithium cation   
159 NeH neon hydrogen 2ΣC∞v
160 ArH+ Argon hydride cation 1ΣC∞v
161 KrH+ Protonated Krypton 1ΣC∞v
162 H2Ar H2 Ar dimer 1ΣC∞v
163 NaLi lithium sodium 1ΣC∞v
164 Na2 Sodium diatomic 1ΣgD∞h
165 Na2- sodium diatomic anion 2ΣuD∞h
166 Na2+ sodium diatomic cation 2ΣgD∞h
167 NaK+ Sodium Potassium diatomic cation 1
168 Be2 Beryllium diatomic 1ΣgD∞h
169 BeMg Beryllium Magnesium 1ΣC∞v
170 LiB Lithium boride 3ΠC∞v
171 LiAl Lithium Aluminum   
172 NaAl Sodium aluminum 1ΣC∞v
173 BeB Beryllium monoboride 2ΠC∞v
174 B2 Boron diatomic 3ΣgD∞h
175 B2 Boron diatomic 1ΣgD∞h
176 B2 Boron diatomic 5ΣuD∞h
177 B2+ Boron diatomic cation 2ΠD∞h
178 BAl Boron Aluminum 3ΣC∞v
179 BGa Boron Gallium 3ΣC∞v
180 AlGa Aluminum Gallium 3ΣC∞v
181 AlGa Aluminum Gallium 1ΣC∞v
182 Ga2 Gallium diatomic 3Piu 
183 HBBH Diborane(2) 3ΣGD∞h
184 B2H4 Diborane(4) D2d 1A1D2d
185 HBHHBH Diborane(4) C2V 1A1C2v
186 B2H6 Diborane 1AgD2h
187 B2H6+ Diborane cation   
188 Al2H6 dialane 1AGD2h
189 Ga2H6 digallane 1AGD2h
190 BeC Beryllium Carbide 3Σ-C∞v
191 BeC Beryllium Carbide   
192 CaC Calcium monocarbide   
193 AlC Aluminum carbide 4ΣC∞v
194 BSi Boron silicide 4ΣC∞v
195 BSi Boron silicide 2ΣC∞v
196 C2 Carbon diatomic 1Σg+D∞h
197 C2 Carbon diatomic 3Σg- 
198 C2+ carbon diatomic cation 4ΣgD∞h
199 SiC silicon monocarbide 3ΣC∞v
200 SiC silicon monocarbide 1ΣC∞v
201 GeC Germanium monocarbide 1ΣC∞v
202 SiGe Silicon Germanium   
203 C2H Ethynyl radical 2ΣC∞v
204 C2H- Ethynyl anion 1ΣC∞v
205 C2H2 Acetylene 1ΣgD∞h
206 C2H2+ acetylene cation 2ΠuD∞h
207 C2H2+ acetylene cation   
208 H2CC- vinylidene anion   
209 HCCH- acetylene anion   
210 HCCH- acetylene anion   
211 Si2H2 disilyne   
212 Si2H2 disilyne   
213 Si2H2 disilyne   
214 Si2H2 disilyne   
215 CH3Li methyl lithium 1A1C3v
216 CH2BH methyleneborane 1A1C2v
217 C2H3 vinyl 2A'Cs
218 C2H3- vinyl anion 1A'Cs
219 C2H3+ vinyl cation 1A1C2V bridging H
220 C2H3+ vinyl cation 1A1C2V HCCH2
221 C2H4 Ethylene 1AgD2h
222 C2H4- Ethylene anion 2AgC2h
223 C2H4+ Ethylene cation 2B3D2
224 Si2H4 Disilene   
225 Si2H4 Disilene   
226 Si2H4 Disilene   
227 CH3BH2 methylborane 1A'Cs
228 C2H5 Ethyl radical 2A'Cs
229 C2H6 Ethane 1A1gD3d
230 Si2H6 disilane 1EuD3d
231 LiN Lithium Nitride 3ΣC∞v
232 LiP Lithium monophosphide   
233 LiP Lithium monophosphide   
234 BeN+ Beryllium mononitride cation 3ΣC∞v
235 BeN+ Beryllium mononitride cation 1ΣC∞v
236 MgN Magnesium Nitride   
237 MgN Magnesium Nitride   
238 BP Boron monophosphide 3ΠC∞v
239 BP Boron monophosphide 1ΣC∞v
240 AlP Aluminum monophosphide 3ΣC∞v
241 AlP Aluminum monophosphide 3ΠC∞v
242 AlP Aluminum monophosphide 1ΣC∞v
243 GaP Gallium monophosphide 3ΣC∞v
244 GaP Gallium monophosphide 1ΣC∞v
245 GaAs Gallium arsenide 3Π 
246 GaAs Gallium arsenide 1Σ 
247 BN boron nitride 3ΠC∞v
248 BN boron nitride 1ΣC∞v
249 CN Cyano radical 2ΣC∞v
250 CN- cyanide anion 1ΣC∞v
251 SiP Silicon monophosphide 2ΠC∞v
252 N2 Nitrogen diatomic 1ΣgD∞h
253 N2 Nitrogen diatomic   
254 N2- nitrogen diatomic anion 2ΠgD∞h
255 N2+ diatomic nitrogen cation 2ΣgD∞h
256 PN Phosphorus mononitride 1ΣC∞v
257 P2 Phosphorus diatomic 1ΣgD∞h
258 HCN Hydrogen cyanide 1ΣC∞v
259 HCN+ hydrogen cyanide cation 2ΠC∞v
260 HNC+ hydrogen isocyanide cation   
261 HCP+ Phosphaethyne cation   
262 NNH+ Dinitrogen monohydride cation 1ΣC∞v
263 LiNH2 lithium amide   
264 HBNH Boranimine 1ΣC∞v
265 H2NN Isodiazene   
266 N2H2 (E)-diazene 1AgC2h
267 N2H2 (Z)-Diazene 1A1C2v
268 N2H2+ trans-diazene cation 2AGC2h
269 CH2NH Methanimine 1A'Cs
270 CH2NH+ Methanimine cation   
271 CHNH2 aminomethylene   
272 CHNH2+ Aminocarbene cation   
273 CH2PH Phosphaethene 1A'Cs
274 BH2NH2 Boranamine   
275 CH2NH2+ methyleneamine cation 1A1C2v
276 N2H4 Hydrazine 1AC2
277 N2H4+ hydrazine cation 2AGC2h
278 CH3NH2 methyl amine 1A'Cs
279 CH3NH2+ methyl amine cation 2A'Cs
280 SiH3NH2 Silane, amino   
281 N2H5+ protonated hydrazine 1A'Cs
282 BH3PH3 borane phosphine   
283 BH3NH3 borane ammonia 1A1C3v
284 CH3NH3 methyl ammonium radical 2A1C3v
285 CH3PH3+ methyl phosphine, protonated 1A1C3v
286 NH3NH3 Ammonia Dimer 1AgC2h
287 NH3NH3 Ammonia Dimer 1A'Cs
288 N2H7+ ammonia ammonium dimer   
289 LiO lithium oxide 2ΣC∞v
290 LiS Lithium monosulfide 2ΠC∞v
291 LiS+ Lithium sulfide cation 3ΣC∞v
292 NaO sodium monoxide 2ΣC∞v
293 KO Potassium monoxide 2ΣC∞v
294 KO+ Potassium monoxide cation 3ΣC∞v
295 NaS Sodium sulfide 2ΠC∞v
296 LiSe Lithium monoselenide   
297 CaO Calcium monoxide 1ΣC∞v
298 CaS Calcium sulfide 1ΣC∞v
299 BO boron monoxide 2ΣC∞v
300 ScO Scandium monoxide 2ΣC∞v
301 GaO Gallium monoxide 2ΣC∞v
302 GaS Gallium monosulfide   
303 CO Carbon monoxide 1ΣC∞v
304 CO- carbon monoxide anion 2ΠC∞v
305 CO+ carbon monoxide cation 2ΣC∞v
306 SiO Silicon monoxide 1ΣC∞v
307 SiS silicon monosulfide 1ΣC∞v
308 TiO Titanium monoxide 3ΔC∞v
309 CSe Carbon monoselenide 1ΣC∞v
310 GeO Germanium monoxide 1ΣC∞v
311 GeO+ Germanium monoxide cation 2ΣC∞v
312 GeS Germanium monosulfide 1ΣC∞v
313 SiSe Silicon Monoselenide   
314 SiSe+ Silicon Monoselenide cation   
315 GeSe Germanium monoselenide   
316 NO Nitric oxide 2ΠC∞v
317 NO- nitric oxide anion 3ΣC∞v
318 NO+ nitric oxide cation 1ΣC∞v
319 NS Mononitrogen monosulfide 2ΠC∞v
320 PO Phosphorus monoxide 2ΠC∞v
321 PS phosphorus sulfide 2ΣC∞v
322 VO Vanadium monoxide 4Σ- 
323 NSe Nitrogen monoselenide 2ΠC∞v
324 AsS Arsenic monosulfide 2ΠC∞v
325 PSe Phosphorus monoselenide 2ΠC∞v
326 AsSe Arsenic monoselenide 2ΠC∞v
327 O2 Oxygen diatomic 3ΣgD∞h
328 O2- oxygen diatomic anion 2ΠD∞h
329 O2-- dioxygen dianion   
330 O2+ diatomic oxygen cation 2ΠgD∞h
331 SO Sulfur monoxide 3ΣC∞v
332 SO Sulfur monoxide 1ΣC∞v
333 SO+ sulfur monoxide cation 2ΠC∞v
334 S2 Sulfur diatomic 3ΣgD∞h
335 SeO Selenium monoxide 3ΣC∞v
336 Se2 Selenium diatomic 3ΣgD∞h
337 LiOH lithium hydroxide 1ΣC∞v
338 KOH Potassium hydroxide 1ΣC∞v
339 BeOH beryllium monohydroxide 2A'Cs
340 BeOH beryllium monohydroxide 2ΣC∞v
341 HBO Boron hydride oxide 1ΣC∞v
342 HBS hydrogen boron sulfide 1ΣC∞v
343 COH Hydroxymethylidyne   
344 COH+ Carbon Monoxide, protonated 1ΣC∞v
345 HCO Formyl radical 2A'Cs
346 HCO- formyl anion 1A'Cs
347 HCO+ Formyl cation 1ΣC∞v
348 HNO Nitrosyl hydride 1A'Cs
349 HNO+ Nitrosyl hydride cation 2A'Cs
350 NOH Hydroxyimidogen 3A"Cs
351 NOH+ O-protonated nitric oxide 2A'Cs
352 HO2 Hydroperoxy radical 2A"Cs
353 HO2+ Hydroperoxy cation 3A"Cs
354 HSO+ Sulfur Monoxide, S-protonated   
355 SOH Sulfur Hydroxide   
356 SOH+ Sulfur Monoxide, protonated   
357 H2CO Formaldehyde 1A1C2v
358 H2CO- formaldehyde anion 2A'Cs
359 H2CO- formaldehyde anion   
360 H2CO+ formaldehyde cation 2B2C2v
361 H2CS Thioformaldehyde 1A1C2v
362 H2CS- thioformaldehyde anion   
363 H2CS- thioformaldehyde anion   
364 H2CS+ thioformaldehyde cation 2B2C2v
365 H2CSe Selenoformaldehyde   
366 H2NO nitroxide 2B1C2v
367 H2NO nitroxide 2A'Cs
368 H2O2 Hydrogen peroxide 1AC2
369 H2O2 Hydrogen peroxide 1AgC2h
370 H2OO water oxide   
371 HOSH hydrogen thioperoxide   
372 H2S2 Disulfane 1AC2
373 H2S2+ hydrogen disulfide cation 2BgC2h
374 H2Se2 hydrogen diselenide   
375 CH2OH Hydroxymethyl radical 2AC1
376 CH2OH+ hydroxymethyl cation 1A'Cs
377 CH3O- methoxy anion 1A1C3v
378 CH3O+ Methoxy cation 3A1C3v
379 H2CSH+ Thioformaldehyde, protonated 1A'Cs
380 NH2OH hydroxylamine 1A'Cs
381 NH2OH+ Hydroxylamine cation   
382 NH2SH Thiohydroxylamine   
383 NH2SH Thiohydroxylamine   
384 NH3S sulfidoazane   
385 CH3OH Methyl alcohol 1A'Cs
386 CH3OH- Methyl alcohol anion 2A'Cs
387 CH3OH- Methyl alcohol anion 2A'CS eclipsed
388 CH3OH+ Methyl alcohol cation 2A"Cs
389 CH3SH Methanethiol 1A'Cs
390 CH3SH+ Methanethiol cation 2A"Cs
391 SiH3OH silanol   
392 NH2OH2+ protonated hydroxylamine   
393 NH3OH+ N-protonated hydroxylamine   
394 H2OH2O water dimer 1A'Cs
395 CH3SH2+ protonated methylsulfide 1A'Cs
396 H5O2+ Dihydroxonium ion 1AC2
397 LiF lithium fluoride 1ΣC∞v
398 LiCl lithium chloride 1ΣC∞v
399 NaF sodium fluoride 1ΣC∞v
400 NaF+ sodium fluoride cation 2ΣC∞v
401 NaCl Sodium Chloride 1ΣC∞v
402 LiBr Lithium Bromide 1ΣC∞v
403 LiF+ lithium fluoride cation 2ΠC∞v
404 MgF+ magnesium fluoride cation 1ΣC∞v
405 TiCl Titanium Monochloride 4ΣC∞v
406 ZnF Zinc monofluoride 2ΣC∞v
407 CaBr Calcium monobromide   
408 BF Boron monofluoride 1ΣC∞v
409 AlF Aluminum monofluoride 1Σ+C∞v
410 AlCl Aluminum monochloride 1ΣC∞v
411 ScF Scandium monofluoride 1ΣC∞v
412 GaF Gallium monofluoride 1ΣC∞v
413 GaF+ Gallium monofluoride cation 2ΣC∞v
414 AlBr Aluminum monobromide   
415 GaCl Gallium monochloride 1ΣGC∞v
416 GaCl+ Gallium monochloride cation 2ΣC∞v
417 GaBr Gallium monobromide   
418 CF Fluoromethylidyne 2ΠC∞v
419 SiF silicon monofluoride 2ΠC∞v
420 SiF+ silicon monofluoride cation 1ΣC∞v
421 SiCl Clorosilylidyne 2ΠC∞v
422 CBr Carbon monobromide 2ΠC∞v
423 GeF Germanium monofluoride 2ΠC∞v
424 GeF+ Germanium monofluoride cation 1ΣC∞v
425 GeCl Germanium monochloride 2ΠC∞v
426 GeCl+ Germanium monochloride cation   
427 SiBr Silicon monobromide 2ΠC∞v
428 SiBr+ Silicon monobromide cation   
429 NCl nitrogen monochloride 3ΣC∞v
430 AsF Arsenic monofluoride 3ΣC∞v
431 AsCl Arsenic monochloride 3ΣC∞v
432 PBr Phosphorus monobromide   
433 FO Oxygen monofluoride 2ΠC∞v
434 ClO Monochlorine monoxide 2ΠC∞v
435 ClO+ chlorine monoxide cation 3ΣC∞v
436 SF Monosulfur monofluoride 2ΠC∞v
437 SF+ sulfur monofluoride cation 3ΣC∞v
438 SCl sulfur monochloride 2ΠC∞v
439 SCl+ sulfur monochloride cation 3ΣgC∞v
440 BrO Bromine monoxide 2ΠC∞v
441 BrO+ Bromine monoxide cation   
442 SeF Selenium monofluoride 2ΠC∞v
443 SBr Sulfur monobromide radical   
444 SBr+ Sulfur monobromide cation   
445 SeCl Selenium monochloride 2ΠC∞v
446 SeBr Selenium monobromide   
447 BrCl Bromine monochloride 1ΣC∞v
448 F2 Fluorine diatomic 1ΣgD∞h
449 F2- flourine diatomic anion 2ΣuD∞h
450 F2+ flourine diatomic cation 2ΠgD∞h
451 ClF Chlorine monofluoride 1Σ+C∞v
452 ClF+ clorine monofluoride cation 2ΠC∞v
453 Cl2 Chlorine diatomic 1ΣgD∞h
454 Cl2- chlorine diatomic anion 2ΣuD∞h
455 Cl2+ chlorine diatomic cation 2ΠgD∞h
456 BrF Bromine monofluoride 1ΣC∞v
457 Br2 Bromine diatomic 1ΣgD∞h
458 Br2- bromine diatomic anion 2ΣuD∞h
459 Br2+ bromine diatomic cation 2ΠgD∞h
460 HCF Fluoromethylene 1A'Cs
461 HCF Fluoromethylene 3A"Cs
462 HSiF fluorosilylene   
463 HSiCl Chlorosilylene   
464 HSiBr monobromosilylene   
465 HOF Hypofluorous acid 1A'Cs
466 HOCl hypochlorous acid 1A'Cs
467 HOCl+ hypochlorous acid cation   
468 HOBr Hypobromous acid 1A'Cs
469 F2H+ Fluorine, protonated 1A'Cs
470 ClFH+ Chlorine fluoride, F-protonated   
471 FClH+ Chlorine fluoride, Cl-protonated   
472 Cl2H+ Chlorine, protonated 1A'Cs
473 CH2Br bromomethyl radical   
474 CH2F fluoromethyl radical 2ACs
475 CH2F+ fluoromethyl cation   
476 CH2Cl+ chloromethyl cation   
477 CH2Cl chloromethyl radical 2A'Cs
478 CH2Cl chloromethyl radical 2B1C2v
479 NH2Cl chloramine 1A'Cs
480 CH3F+ methyl fluoride cation   
481 CD3F methylfluoride-d3 1A1C3v
482 CH3F Methyl fluoride 1A1C3v
483 CH3Cl Methyl chloride 1A1C3v
484 CH3Cl+ Methyl chloride cation   
485 SiH3F monofluorosilane 1A1C3v
486 SiH3Cl chlorosilane 1A1C1
487 CH3Br methyl bromide 1A1C3v
488 GeH3F monofluorogermane   
489 GeH3Cl monochlorogermane   
490 SiH3Br bromosilane 1A1C3v
491 NH3Cl+ protonated monochloroammonia   
492 CH3ClH+ methyl chloride, protonated   
493 NH4Cl Ammonium chloride   
494 LiNe+ Lithium Neon cation   
495 Ne2+ Neon diatomic cation 2ΣuD∞h
496 Ar2 Argon diatomic 1SgD∞h
497 Ar2+ Argon diatomic cation 2ΣuD∞h
498 Li3 Lithium trimer 2B2C2v
499 Li3+ Lithium trimer cation 1A1'D3h
500 C3 carbon trimer 1ΣgD∞h
501 C3 carbon trimer 1A1C2v
502 SiC2 Silicon dicarbide   
503 C3H3 cyclopropenyl radical 2A'Cs
504 C3H4 cyclopropene 1A1C2v
505 CH2CCH2 allene 1A1D2d
506 CH3CCH propyne 1A'C3v
507 C3H5 Allyl radical 2A2C2v
508 C3H5 Allyl radical 2A"Cs
509 C3H6 Cyclopropane 1A1'D3h
510 CH2CHCH3 Propene 1A'Cs
511 C3H7 n-Propyl radical 2A"C1
512 C3H7+ cyclopropane, protonated   
513 CH3CHCH3 Isopropyl radical 2AC2
514 CH3CHCH3+ Isopropyl cation 1AC2
515 C3H8 Propane 1A1C2v
516 Si3H8 trisilane   
517 LiCN lithium cyanide 1ΣC*V LiCN
518 LiCN lithium cyanide 1A'Cs
519 LiCN lithium cyanide 1ΣC*V LiNC
520 NaCN Sodium Cyanide 1ΣC∞v
521 NaCN Sodium Cyanide 1ACs
522 NaCN Sodium Cyanide 1ΣC∞v
523 KCN Potassium cyanide 1ΣC∞v
524 KCN Potassium cyanide 1ΣC∞v
525 KCN Potassium cyanide 1A'Cs
526 ZnCN Zinc monocyanide 2ΣC∞v
527 ZnNC Zinc isocyanide 2ΣC∞v
528 AlCN Aluminum monocyanide   
529 AlNC Aluminum isocyanide   
530 CNN Diazocarbene   
531 N3 azide radical 2ΠgD∞h
532 N3+ azide cation 3ΣgD∞h
533 N3+ azide cation 3ΣC∞v
534 HCCN cyanomethylene 3A"Cs
535 HCCN cyanomethylene 3ΣC∞v
536 HCCN cyanomethylene   
537 HN3 hydrogen azide 1A'Cs
538 HN3+ Hydrazoic acid cation   
539 HNCNH diiminomethane 1AC2
540 NH2CN cyanamide 1A1C2v
541 HNNNH+ 1,2-Triazadienium   
542 NH2NN+ hydrazoic acid, protonated   
543 CH3CN Acetonitrile 1A1C3v
544 CH3CN- acetonitrile anion 2EC3v
545 CH3CN- acetonitrile anion 2A'Cs
546 CHNCH2 2H-Azirine   
547 CHNHCH 1H-Azirine   
548 H2CCNH Ethenimine   
549 H2CNCH methyleneaminomethylene   
550 HCCNH2 Ethynamine   
551 HCNCH2+ 2H-Azirine cation   
552 HNCNH2+ diiminomethane, protonated 1A'Cs
553 NCNH3+ Cyanamide, protonated 1A1C3v
554 NH2CNH+ cyanamide, cn protonated   
555 NH3CN+ cyanamide, amine protonated   
556 CH2CHNH vinylazine 2A"CS cis
557 CH2CHNH vinylazine 2A"CS trans
558 C2H5NH+ Protonated Aziridine 1A1C2v
559 C2H6N+ aziridine, protonated 1A1C2v
560 CH3CH2NH2 Ethylamine   
561 CH3PHCH3 dimethylphosphine 1A'Cs
562 (CH3)2NH2+ dimethylammonium cation 1A1C2v
563 CH3CH2NH3+ ethylamine, protonated 1A'Cs
564 Li2O dilithium oxide 1ΣgD∞h
565 Li2S dilithium sulfide 1ΣGD∞h
566 Li2S dilithium sulfide 1A1C2v
567 Na2O disodium monoxide 1ΣgLinear
568 Na2O disodium monoxide 1A1C2v
569 Na2S Sodium sulfide   
570 Na2S Sodium sulfide   
571 LiO2 Lithium dioxide   
572 NaO2 Sodium superoxide   
573 CCO Dicarbon monoxide 3ΣC∞v
574 CCO Dicarbon monoxide 1ΠC∞v
575 NCO isocyanato radical 2ΠC∞v
576 N2O Nitrous oxide 1ΣC∞v
577 N2O- Nitrous oxide anion 2A'Cs
578 CO2 Carbon dioxide 1ΣgD∞h
579 OCS Carbonyl sulfide 1ΣC∞v
580 CS2 Carbon disulfide 1ΣgD∞h
581 CS2- Carbon disulfide anion 2A1C2v
582 TiO2 Titanium dioxide 1A1C2v
583 SiS2 Silicon disulfide 1ΣGD∞h
584 GeO2 Germanium dioxide 1ΣgD∞h
585 OCSe Carbonyl selenide 1ΣC∞v
586 SCSe Carbon sulfide selenide   
587 CSe2 Carbon diselenide 1A1D∞h
588 NO2 Nitrogen dioxide 2A1C2v
589 NO2+ Nitrogen dioxide cation 1ΣGD∞h
590 NSO sulfinyl amidogen   
591 SNO Nitrogen oxide sulfide   
592 O3 Ozone 1A1Cs
593 SO2 Sulfur dioxide 1A1C2v
594 SSO Disulfur monoxide 1A'Cs
595 S3 Sulfur trimer 1A1C2v
596 S3 Sulfur trimer   
597 S3+ Sulfur trimer cation 2B2C2v
598 SeO2 Selenium dioxide 1A1C2v
599 SeO2+ Selenium dioxide cation 2A1C2v
600 HCCO ketenyl radical 2ΠC∞v
601 HCCO ketenyl radical 2A"Cs
602 HCNO fulminic acid 1ΣC∞v
603 HCNO fulminic acid 1A'Cs
604 HNCS Isothiocyanic acid   
605 HSCN thiocyanic acid 1A'Cs
606 HNNO+ Nitrous oxide, N-protonated 1A'Cs
607 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
608 HOCO Hydrocarboxyl radical 1A'cis
609 HOCO Hydrocarboxyl radical 1A'trans
610 O3H+ protonated ozone 1A'Cs
611 O3H+ protonated ozone   
612 SO2H+ protonated sulfur dioxide 1A'Cs
613 C2H2O Oxirene 1A1C2v
614 CH2CO Ketene 1A1C2v
615 CH2CS Thioketene   
616 Be(OH)2 Beryllium hydroxide   
617 Be(OH)2 Beryllium hydroxide   
618 NH2NO Nitrosamide 1AC1
619 H2COO Dioxymethyl radical 2A'Cs
620 H2COO+ dioxymethyl cation 2A'Cs
621 HCOOH Formic acid 1A'Cs
622 HCOOH Formic acid   
623 HSSSH trisulfane 1A'Cs
624 CH2BOH hydroxy(methylene)borane 1A'Cs
625 BH3CO Borane carbonyl 1A1C3v
626 CH3BO Borane, methyloxo- 1A1C3v
627 CH2COH+ ketene, protonated   
628 CH2NOH formaldoxime 1A'Cs
629 CH3NO nitrosomethane 1A'Cs
630 CHONH2 formamide 1A'Planar
631 CHONH2 formamide 1ANon-Planar
632 CNOH3 1,2-oxaziridine 1AC1
633 HOCHNH hydroxymethylimine 1A'CS H all up
634 HOCHNH hydroxymethylimine 1A'CS CH up
635 CHSNH2 thioformamide   
636 NHCHSH Methanimidothioic acid   
637 C2H4O Ethylene oxide 1A1C2v
638 C2H4O+ ethylene oxide cation   
639 CH3CHO Acetaldehyde 1A'Cs
640 CH3CHO+ acetaldehyde cation   
641 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
642 C2H4S Thiirane 1A1C2v
643 CH2CHSH Ethenethiol   
644 CH3CHS Thioacetaldehyde 1A'C1
645 NH2CHOH+ Formamide, O-protonated   
646 CH3SSH Hydrogen methyl disulfide   
647 HSCH2SH Methanedithiol   
648 C2H4OH+ ethylene oxide, protonated 1A'Cs
649 CH3CHOH 1-hydroxy-ethyl radical 2AC1
650 CH3CHOH+ acetaldehyde, protonated 1A'Cs
651 NH2CH2OH aminomethanol   
652 CH3CH2OH Ethanol 1A'Cs
653 CH3OCH3 Dimethyl ether 1A1C2v
654 CH3CH2SH ethanethiol 1A'Cs
655 CH3CH2SH ethanethiol 1AC1
656 CH3SCH3 Dimethyl sulfide 1A1C2v
657 CH3SCH3+ dimethyl sulfide cation   
658 CH3SeCH3 dimethylselenide 1A1C2v
659 CuF2 Copper difluoride 2ΠgD∞h
660 CNF iso cyanogen fluoride 1ΣC∞v
661 BrCN Cyanogen bromide 1ΣC∞v
662 FBO Boron monofluoride monoxide   
663 BeBr2 Beryllium bromide   
664 CaBr2 Calcium dibromide   
665 FCO Carbonyl fluoride 2A'Cs
666 FCO+ Carbonyl fluoride cation 1ΣC∞v
667 ClCO carbonyl monochloride 2A'Cs
668 BF2 Boron difluoride radical 2A1C2v
669 FNO Nitrosyl fluoride 1A'Cs
670 ClNO Nitrosyl chloride 1A'Cs
671 FNS Thionitrosyl fluoride 1A'Cs
672 FSN Thiazyl fluoride 1A'Cs
673 OPCl Phosphorus oxychloride   
674 CF2 Difluoromethylene 1A1D∞h
675 CFCl chlorofluoromethylene 1A'Cs
676 SiF2 Silicon difluoride 1A1C2v
677 SiF2+ Silicon difluoride cation 2A1C2v
678 GeCl2 Germanium dichloride 1A1C2v
679 CBr2 dibromomethylene 1A1C2v
680 CBr2 dibromomethylene 3B1C2v
681 FOO+ Fluorine dioxide cation   
682 OClO Chlorine dioxide 2B1D∞h
683 OClO- Chlorine dioxide anion 1A'Cs
684 ClSO Sulfur chloride oxide 2A"Cs
685 BrOO Bromine dioxide   
686 OBrO Bromine dioxide radical 2B1C2v
687 PF2 Phosphorus difluoride   
688 PF2+ Phosphorus difluoride cation   
689 FClO chlorosyl fluoride 1A'Cs
690 ClOF Chlorine hypofluorite 1A'Cs
691 SF2 sulfur difluoride 1A1C2v
692 SeF2 Selenium difluoride   
693 SeCl2 Selenium Dichloride   
694 SBr2 Sulfur dibromide   
695 SeBr2 Selenium dibromide   
696 Br3- tribromide anion   
697 SFCl Sulfur chloride fluoride   
698 HCCF Fluoroacetylene 1ΣC∞v
699 HCCCl Chloroacetylene 1ΣC∞v
700 HCCBr bromoacetylene 1ΣC∞v
701 HFCO+ formyl fluoride cation 2A'Cs
702 CHCl2 dichloromethyl radical 2B1C2v
703 CHCl2 dichloromethyl radical 2A'Cs
704 CHF2 difluoromethyl radical 2ACs
705 CHF2+ difluoromethyl cation   
706 CHFCl Chlorofluoromethyl radical   
707 CHFCl+ Chlorofluoromethyl cation   
708 CHCl2+ dichloromethyl cation   
709 CHBr2 dibromomethyl radical   
710 NHF2 difluoramine   
711 NHCl2 dichloroamine   
712 CH2F2 Methane, difluoro- 1A1C2v
713 SiH2F2 difluorosilane   
714 CH2Cl2 Methylene chloride 1A1C2v
715 CH2BrF Methane, bromofluoro- 1A'Cs
716 CH2BrCl Methane, bromochloro- 1A'Cs
717 CH2Br2 dibromomethane 1A1C2v
718 SiH2Cl2 dichlorosilane 1A1C2v
719 CH3MgBr Methyl Magnesium Bromide   
720 CH2CHF Ethene, fluoro- 1A'Cs
721 CH2FOH fluoromethanol   
722 CH2CH2Cl 2-chloroethyl radical 2A'Cs
723 CHClCH3 1-chloroethyl radical 2AC1
724 C2H5Br Ethyl bromide 1A'Cs
725 B4H10 Tetraborane(10) 1A1C2v
726 C4 Carbon tetramer 3ΣgD∞h
727 C4 Carbon tetramer   
728 C4H2 Diacetylene 1ΣgD∞h
729 C4H2+ diacetlyene cation 2ΠgD∞h
730 C4H4 Tetrahedrane   
731 C4H6 1-Methylcyclopropene 1AC1
732 CHCCH2CH3 1-Butyne 1A'Cs
733 CH3CHCHCH2 methylallyl radical 2A"Cs
734 C4H8 methylcyclopropane 1A'Cs
735 CH2CHCH2CH3 1-Butene 1AC1
736 CH3CH2CH2CH3 Butane 1AgAnti
737 CH3CH2CH2CH3 Butane 1AGauche
738 Li3N trilithium nitride 1A'D3h
739 Li3N trilithium nitride 1A1C3v
740 C2N2 Cyanogen 1ΣgD∞h
741 As4 Arsenic tetramer 1A1Td
742 HCCCN+ Cyanoacetylene cation 2ΠC∞v
743 H2CNCN cyanamide, methylene   
744 HNCCNH Ethenediimine   
745 C3H3N+ acrylonitrile cation 2A"Cs
746 CH3N3 methyl azide 1A'Cs
747 NH2CCNH2 Diaminoacetylene 1AC2
748 NH2CCNH2 Diaminoacetylene 1A1D2d
749 NH2CH2CN Aminoacetonitrile 1A'Cs
750 CH3NHN2+ methyl azide, protonated 1AC1
751 C2H5CN ethyl cyanide 1A'Cs
752 C4H6 Bicyclo[1.1.0]butane 1A1C2v
753 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
754 H2NCHCHNH2 diaminoethylene   
755 CH7N3 triaminomethane   
756 C4H8 cyclobutane 1A1D2d
757 NH2CH2CH2CH3 1-Propanamine 1A'Cs
758 P(CH3)3 trimethylphosphine 1A1C3v
759 N(SiH3)3 trisilylamine   
760 (CH3)3NH+ protonated trimethyl amine   
761 C3H7NH3+ n-propylamine, protonated 1A'Cs
762 K2O2 dipotassium dioxide   
763 C3O Tricarbon monoxide 1ΣC∞v
764 ONNO NO dimer 1Agtrans C2H
765 ONNO NO dimer 1A1cis C2V
766 S2N2 Disulfur dinitride 1AGD2h
767 CS3-- Carbonotrithioate   
768 NO3- nitrate anion 1A1'D3h
769 SO3 Sulfur trioxide 1A1'D3h
770 SO3-- Sulfate dianion   
771 S4 Sulfur tetramer   
772 S4 Sulfur tetramer   
773 S4 Sulfur tetramer   
774 HNO3 Nitric acid 1A'Cs
775 NH2NO2 nitramide 1A'Cs
776 C3H2O Propadienal   
777 C3H2O Propadienal   
778 C2H2O2 Ethanedial 1AgC2h
779 H2SO3 Sulfurous acid 1A'Cs
780 C2H3NO Nitrosoethylene   
781 CH3NCO methylisocyante   
782 HOCH2CN cyanomethanol   
783 CH3NO2 Methane, nitro- 1A'Cs
784 NH2COOH Carbamic acid 1A'Cs
785 NH2COOH Carbamic acid 1AC1
786 H3AlO3 Aluminum hydroxide   
787 CH2CHCHO Acrolein 1A'Cs
788 CH2CHCHO Acrolein   
789 NH2CONH2 Urea 1A1C2v
790 NH2COOH2+ Carbamic acid, O-protonated 1AC1
791 NH3COOH+ protonated Carbamic acid 1A'Cs
792 CH3COCH2 Acetonyl radical 2A"Cs
793 CH2C(OH)NH2 1-amino vinyl alchohol   
794 CH3C(OH)=NH Ethaninidic acid   
795 CH3CHNOH Acetaldoxime 1A'CS cis
796 HCONHCH3 N-methylformamide 1A'CS cis
797 HCONHCH3 N-methylformamide 1A'CS trans
798 CH3CSNH2 Ethanethioamide   
799 CH5N2O+ urea, N-protonated 1A'Cs
800 H2NCOHNH2+ urea, protonated 1A'Cs
801 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
802 C3H5OH Cyclopropanol 1AC1
803 C3H6O 2-Propen-1-ol 1AC1
804 C3H6O Acetone enol 1A'Cs
805 C3H6O Oxetane 1A1C2v
806 C3H6O Oxetane 1A'Cs
807 CH3CH2CHO Propanal 1A'Cs
808 CH3COCH3 Acetone 1A1C2v
809 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
810 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
811 C3H7OH 1-Propanol   
812 CH3OC2H5 Ethane, methoxy- 1A'Cs
813 Li2F2 Lithium fluoride dimer   
814 FNO2 Nitryl fluoride 1A1C2v
815 FONO Nitrosyl hypofluorite 1A'CS cis
816 ClONO chlorine nitrite 1A'CS cis
817 CF2O Carbonic difluoride 1A1C2v
818 CF2O+ Carbonic difluoride cation   
819 BF3+ boron trifluoride cation 2B2C2v
820 BF3+ boron trifluoride cation   
821 BClF2 Chlorodifluoroborane   
822 ScF3 Scandium trifluoride 1A1'D3h
823 BCl3 Borane, trichloro- 1A1'D3h
824 BCl3+ Boron Trichloride cation   
825 GaF3 Gallium trifluoride 1A1'D3h
826 GaCl3 Gallium trichloride 1A1'D3h
827 CF3- Trifluoromethyl anion 1A1C3v
828 CF3+ Trifluoromethyl cation 1A1'D3h
829 CF2Cl difluorochloromethyl radical   
830 SiF3 Silicon trifluoride radical 2A1C3v
831 SiF3+ Silicon trifluoride cation 1A1'D3h
832 CFCl2 dichlorofluoromethyl radical   
833 CBr3 tribromomethyl radical   
834 ClO2F Chloryl fluoride 1A'Cs
835 ClOOCl Dichlorine dioxide 1AC2
836 SSCl2 Thiothionyl chloride   
837 NF3 Nitrogen trifluoride 1A1C3v
838 NCl3 nitrogen trichloride 1A1C3v
839 AsCl3 Arsenous trichloride 1A1C3v
840 NBr3 Nitrogen Tribromide 1A1C3v
841 ClF3 Chlorine trifluoride 1A1'D3h
842 ClF3 Chlorine trifluoride 1A1C2v
843 HClO3 Chloric Acid 1A'Cs
844 HClO3 Chloric Acid 1AC1
845 CHF3 Methane, trifluoro- 1A1C3v
846 SiHF3 trifluorosilane   
847 CHBrF2 Methane, bromodifluoro- 1A'Cs
848 CHFClBr fluorochlorobromomethane 1AC1
849 CHBrCl2 Methane, bromodichloro- 1A'Cs
850 CHBr2F dibromofluoromethane   
851 NF3H+ protonated nitrogen trifluoride 1A1C3v
852 AsF3H+ Arsenic trifluoride, protonated   
853 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
854 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
855 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
856 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
857 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
858 C2H4F2 1,2-difluoroethane 1AgC2H anti
859 C2H4F2 1,2-difluoroethane 1AC2 gauche
860 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
861 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
862 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
863 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
864 CH2BrCH2Cl 1-bromo-2-chloroethane   
865 CH2BrCH2Cl 1-bromo-2-chloroethane   
866 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
867 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
868 CH2CHCH2F Allyl Fluoride   
869 CH2CHCH2F Allyl Fluoride   
870 CH3CHCHF trans-1-Fluoro-1-propene   
871 CH2FCH2OH 2-fluoroethanol   
872 CH2ClCH2OH 2-Chloroethanol 1A'Cs
873 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
874 CH2FCH2CH3 1-Fluoropropane 1A'Cs
875 CH2FCH2CH3 1-Fluoropropane   
876 CH3CHFCH3 2-Fluoropropane 1A'Cs
877 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
878 B5H9 pentaborane9   
879 C5H4 pentatetraene   
880 C5H6 Propellane 1A1D3h
881 C5H8 Bicyclo[1.1.1]pentane   
882 C5H8 Ethenylcyclopropane 1A'Cs
883 CH2N4 1H-Tetrazole 1A'Cs
884 C3H3N2 imidazolyl radical 2B1C2v
885 C3H3N2- imidizolyl anion 1A1C2v
886 C4H4N pyrrolide radical 2A2C2v
887 C4H4N- pyrrolide anion 1A1C2v
888 C3H4N2 1H-Imidazole 1A'Cs
889 C3H4N2 2H-Imidazole 1A1C2v
890 C3H4N2 4H-Imidazole 1A'Cs
891 C4H5N Pyrrole 1A1C2v
892 C4H6N+ pyrrole, alpha-protonated 1A'Cs
893 C4H6N+ pyrrole, beta-protonated 1A'Cs
894 C4H6N+ pyrrole, protonated 1A1C2v
895 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
896 CH3CH2CH2CN Butanenitrile 1A'Cs
897 NH(C2H5)2 diethylamine 1A'Cs
898 C3O2 Carbon suboxide 1ΣGD∞h
899 B2O3 diboron trioxide   
900 B2O3 diboron trioxide   
901 MgCO3 Magnesium Carbonate 1A1C2v
902 BeCO3 Beryllium Carbonate 1A1C2v
903 HSO4- bisulfate anion 1A'Cs
904 CHOOCHO diformyl ether   
905 C3H3NO Isoxazole 1A'Cs
906 C3H3NO Oxazole 1A'Cs
907 C3H3NS Thiazole   
908 C4H4O Furan 1A1C2
909 CH3COCCH 3-butyn-2-one 1A'Cs
910 C4H4Se selenophene   
911 CH3OCH2CN Methoxyacetonitrile 1A'Cs
912 CH3OCH2CN Methoxyacetonitrile 1AC1
913 CH3SO2NH2 methanesulfonamide 1A'Cs
914 CH2CHSCHCH2 Divinyl sulfide   
915 CH3CH2COOH Propanoic Acid 1A'Cs
916 HCOOC2H5 Ethyl formate 1A'Cs
917 C2H6O2S Dimethyl sulfone 1A1C2v
918 C4H8S Thiophene, tetrahydro- 1AC1
919 C4H10O 1-Butanol 1A'Cs
920 C4H10O Ethoxy ethane 1A1C2v
921 C4H10O Methyl propyl ether 1AC1
922 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
923 C4H9SH 1-Butanethiol   
924 BrONO2 Bromine nitrate 1A'Cs
925 CF3Cl Methane, chlorotrifluoro- 1A1C3v
926 CF2Cl2 difluorodichloromethane 1A1C2v
927 TiF4 Titanium tetrafluoride 1A1Td
928 CF3Br Bromotrifluoromethane 1A1C3v
929 GeF4 Germanium tetrafluoride 1A1Td
930 CCl4 Carbon tetrachloride 1A1Td
931 CBrCl2F bromodichlorofluoromethane   
932 CBr2ClF dibromochlorofluoromethane   
933 CBr2Cl2 dibromodichloromethane 1A1C2v
934 CFBr3 fluorotribromomethane 1A1C3v
935 CBr3Cl tribromochloromethane 1A1C3v
936 CBr4 Carbon tetrabromide 1A1Td
937 SiBr4 Silicon tetrabromide 1A1Td
938 GeBr4 Germanium tetrabromide   
939 ClOF3 Chlorine trifluoride oxide 1A'Cs
940 SF4 Sulfur tetrafluoride 1A1C2v
941 SeF4 Selenium tetrafluoride   
942 SCl4 Sulfur tetrachloride   
943 CH2ClCCCl 1,3-dichloropropyne   
944 CHCl2CCH 3,3-dichloropropyne   
945 CHCl2CHO dichloroacetaldehyde   
946 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
947 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
948 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
949 SiH3CCl3 (trichloromethyl)silane 1A1C3v
950 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
951 CH2FCH2CH2F 1,3-difluoropropane   
952 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
953 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
954 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
955 C2H2N2O Furazan   
956 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
957 NH3BF3 Amminetrifluoroboron 1A1C3v
958 C6H2 hexatriyne 1ΣgD∞h
959 C6H6 Prismane   
960 C6H6 1,2,4,5-Hexatetraene 1AgC2h
961 C6H6 Benzene 1A1gD6h
962 C6H6 Benzvalene 1A1C2v
963 C6H6 Dewar Benzene   
964 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
965 C6H6 Trimethylenecycopropane 1A'D3h
966 C6H7+ benzene, protonated 1A1C2v
967 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
968 C6H10 1,5-Hexadiene 1AgC2
969 C6H10 3-Hexyne 1A1C2v
970 C6H12 (E)-hex-3-ene 1AGCi
971 C6H12 (Z)-hex-3-ene 1AC2
972 C6H12 2,3-dimethylbut-1-ene 1A'C2
973 C6H12 hex-1-ene 1A'Cs
974 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
975 C4H2N2 Fumaronitrile 1AgC2h
976 C5H6N+ Pyridinium 1A1C2v
977 MgSO4 Magnesium Sulfate 1A1C2v
978 N2O4 Dinitrogen tetroxide 1AgD2d
979 C3H2O3 vinylene carbonate   
980 C2H2O4 Oxalic Acid 1AgC2h
981 C2H4N2S2 Ethanedithioamide 1AGC2h
982 C2H4CO3 Ethylene carbonate 1A1C2v
983 C2H4CO3 Ethylene carbonate 1AC2
984 C2H4O4 Formic acid dimer 1AGC2h
985 C2H5NO3 Nitric acid, ethyl ester 1A'C1
986 C5H6O 2H-Pyran   
987 C5H6O Pentadienal   
988 C4H6O2 γ–Butyrolactone 1AC1
989 C3H6O3 1,3,5-Trioxane 1A1C1
990 C3H6S3 1,3,5-Trithiane 1A1C3v
991 C5H8O Cyclopentanone 1AC2
992 C5H8O Methyl cyclopropyl ketone 1A'Cs
993 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
994 C4H8O2 Ethyl acetate 1A'Cs
995 C5H10O 2-methylbutyraldehyde 1AC1
996 C5H10O 3-Pentanone 1A1C2v
997 C4F2 difluorobutadiyne   
998 ClCOClCO Oxalyl chloride 1AGC2h
999 B2Cl4 Diboron tetrachloride 1A1D2
1000 C2ClF3 Ethene, chlorotrifluoro-   
1001 CF2CCl2 difluorodichloroethylene 1A1C2v
1002 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1003 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1004 C2Br4 tetrabromoethene   
1005 CF3OF Trifluoromethylhypofluorite 1A'Cs
1006 SiF5- silicon pentafluoride anion   
1007 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1008 PF5 Phosphorus pentafluoride 1A1'D3h
1009 SF5+ pentafluoro sulfur cation 1A1'D3h
1010 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1011 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1012 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1013 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1014 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1015 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1016 CF3COOH trifluoroacetic acid 1A'Cs
1017 C4H3ClO Furan, 2-chloro 1A'Cs
1018 C4H3ClO Furan,3-chloro 1A'Cs
1019 C4H8O2 Butanoic acid 1AC1
1020 C7H7 cycloheptatrienyl radical 2A2C2v
1021 C7H7+ cycloheptatrienyl cation 1A1'D7h
1022 CH(CN)3 tricyanomethane   
1023 HN=C=C(CN)2 Dicyanoketenimine   
1024 C5H4O2 furfural 1A'OCCO cis
1025 C5H4O2 furfural 1A'OCCO trans
1026 C6H6O 2,5-Cyclohexadienone 1A1C2v
1027 HO2CCHNH2CH2OH Serine 1AC1
1028 C5H8O2 Acetylacetone 1AC2
1029 C7H10 Norbornene   
1030 C6H12O Oxepane   
1031 CF3COO- trifluoro acetate anion 1A'Cs
1032 CF3COF trifluoroacetyl fluoride 1A'Cs
1033 PF6 Hexafluorophosphate neutral 2B2C2v
1034 PF6- Hexafluorophosphate ion 1A1GOh
1035 SF6 Sulfur Hexafluoride 1A1GOh
1036 SeF6 Selenium hexafluoride 1A1GOh
1037 SF5Cl sulfur chloropentafluoride 1A1C4v
1038 CF3CHF2 pentafluoroethane 1A'Cs
1039 C8H6 Calicene 1A1C2v
1040 C8H8 cubane 1A1GOh
1041 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1042 C8H16 cyclooctane 1A1D4d
1043 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1044 C6H12N2 Triethylenediamine 1A1D3
1045 C6H5CHO benzaldehyde 1A'Cs
1046 C5H9NO2 Proline 1AC1
1047 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1048 C2Cl6 hexachloroethane 1A1gD3d
1049 C6H4F2 1,4-difluorobenzene 1AgD2h
1050 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1051 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1052 C6H4Cl2 1,4-dichlorobenzene   
1053 C6H5NO nitrosobenzene 1A'Cs
1054 C9H20 Nonane 1A1C2v
1055 C(CN)4 tetracyanomethane 1A1Td
1056 C3H3N3O3 cyanuric acid 1A1'D3h
1057 C3F6 hexafluoropropene   
1058 C6H3F3 Benzene trifluoride 123 1A1C2v
1059 C8H18O 1-Octanol   
1060 C10H8 Azulene 1A1C2v
1061 C10H8 naphthalene 1AgD2h
1062 C10H10 bullvalene   
1063 C10H22 Decane 1AGC2h
1064 B12H12-- Dodecahydrododecaborate(2-)   
1065 C12H8 biphenylene 1AgD2h
1066 C6H12O6 Inositol 1A1GD3d
1067 S2F10 disulphur decafluoride   
1068 C13H10 Fluorene   
1069 C14H14 Bibenzyl 1AC2
1070 C12H10N2 azobenzene 1AGC2h
1071 C6H5COC6H5 benzophenone 1AC2
1072 C19H16 Triphenylmethane 1AC3
1073 C24H12 Coronene 1A1GD6h

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 Sn Tin atom sn  
75 Sn+ Tin cation sn+  
76 CH- methylidyne anion ch-  
77 CH+ Methylidyne cation ch+  
78 SiH- silicon monohydride anion sih-  
79 SiH2 silicon dihydride sih2  
80 SiH2- silicon dihydride anion sih2-  
81 SiH2+ silicon dihydride cation sih2+  
82 GeH2- germylene anion geh2-  
83 SiH3- Silyl anion sih3-  
84 CD4 methane-d4 cd4  
85 CH2D2 methane-d2 ch2d2  
86 CH3D methane-d ch3d  
87 CH4+ Methane cation ch4+  
88 CHD3 methane-d3 chd3  
89 SiH4+ Silane cation sih4+  
90 SnH4 Stannane snh4  
91 N- Nitrogen atom anion n-  
92 N+ Nitrogen atom cation n+  
93 P- Phosphorus atom anion p-  
94 P+ Phosphorus atom cation p+  
95 Sb Antimony atom sb  
96 NH Imidogen nh  
97 NH- Imidogen anion nh-  
98 NH+ imidogen cation nh+  
99 PH- phosphorus monohydride anion ph-  
100 PH+ phosphorus monohydride cation ph+  
101 AsH+ Arsenic monohydride cation ash+  
102 SbH Antimony monohydride sbh  
103 ND2 Amidogen-d2 nd2  
104 NH2- amino anion nh2-  
105 PH2 Phosphino radical ph2  
106 PH2- Phosphino anion ph2-  
107 PH2+ Phosphino cation ph2+  
108 AsH2 Arsenic dihydride ash2  
109 AsH2+ Arsenic dihydride cation ash2+  
110 ND3 Ammonia-d3 nd3  
111 SbH3 Stibine sbh3  
112 O- Oxygen atom anion o-  
113 O+ Oxygen atom cation o+  
114 Cr Chromium atom cr  
115 Te Tellurium atom te  
116 Te+ Tellurium atom cation te+  
117 DO Hydroxyl-d od  
118 DS Mercapto-d ds  
119 TeH Telluryl radical teh  
120 D2O Deuterium oxide d2o  
121 D2S Hydrogen sulfide-d2 d2s  
122 H2S- Hydrogen sulfide anion h2s-  
123 H2Te Hydrogen Telluride h2te  
124 Mn Manganese atom mn  
125 I Iodine atom iodine  
126 I- Iodine atom anion iodine-  
127 I+ Iodine atom cation iodine+  
128 DF Hydrofluoric acid-d df  
129 DCl Hydrochloric acid-d dcl  
130 HI Hydrogen iodide hi  
131 HI+ Hydrogen iodide cation hi+  
132 H2F+ dihydrogen fluoride cation h2f+  
133 H2I+ Iodonium h2i+  
134 Ne- Neon atom anion ne-  
135 Ne+ Neon atom cation ne+  
136 Ar Argon atom ar  
137 Ar- Argon atom anion ar-  
138 Ar+ Argon atom cation ar+  
139 Fe Iron atom fe  
140 Xe Xenon atom xe  
141 NeH+ neon hydrogen cation neh+  
142 XeH+ Xenon, protonated xeh+  
143 Co Cobalt atom cobalt  
144 Ni Nickel atom ni  
145 Li2 Lithium diatomic li2  
146 Li2- lithium diatomic anion li2-  
147 Li2+ lithium diatomic cation li2+  
148 NaLi- lithium sodium anion lina-  
149 NaLi+ lithium sodium cation lina+  
150 LiK Lithium Potassium lik  
151 NaK Sodium Potassium nak  
152 K2 Potassium diatomic k2  
153 Cu2 Copper diatomic cu2  
154 LiBe Lithium Beryllium libe  
155 LiMg Lithium magnesium limg  
156 NaBe Sodium Beryllium nabe  
157 NaMg Sodium Magnesium namg  
158 Be2- Beryllium diatomic anion be2-  
159 Be2+ Beryllium diatomic cation be2+  
160 Mg2 Magnesium diatomic mg2  
161 Mg2- magnesium diatomic anion mg2-  
162 Mg2+ magnesium diatomic cation mg2+  
163 Ca2 Calcium diatomic ca2  
164 B2- Boron diatomic anion b2-  
165 Al2 Aluminum diatomic al2  
166 Al2- aluminum diatomic anion al2-  
167 Al2+ aluminum diatomic cation al2+  
168 LiBH4 Lithium borohydride libh4  
169 LiC Lithium Carbide lic  
170 BC boron monocarbide bc  
171 BC- boron monocarbide anion bc-  
172 BC+ boron monocarbide cation bc+  
173 C2- carbon diatomic anion c2-  
174 SiC- silicon monocarbide anion sic-  
175 SiC+ silicon monocarbide cation sic+  
176 Si2 Silicon diatomic si2  
177 Si2- silcon diatomic anion si2-  
178 Si2+ silcon diatomic cation si2+  
179 Ge2 Germanium diatomic ge2  
180 C2H+ Ethynyl cation c2h+  
181 ZnCH2 Zinc methylene znch2  
182 CCH2 vinylidene vinylidene  
183 CuCH3 monomethyl copper cuch3  
184 ZnCH3 Zinc monomethyl znch3  
185 CH3CH methylmethylene ch3ch  
186 CH2SiH2 silaethylene ch2sih2  
187 C2H5- Ethyl anion c2h5-  
188 C2H5+ Ethyl cation c2h5+  
189 C2H6+ ethane cation c2h6+  
190 CH3SiH3 methyl silane ch3sih3  
191 GeH3CH3 methyl germane geh3ch3  
192 C2H7+ Ethane, protonated c2h7+  
193 LiN+ Lithium Nitride cation lin+  
194 BeN Beryllium mononitride ben  
195 BeN- Beryllium mononitride anion ben-  
196 BN- boron nitride anion bn-  
197 AlN- aluminum mononitride anion aln-  
198 AlN+ aluminum mononitride cation aln+  
199 GaN Gallium mononitride gan  
200 BN+ boron nitride cation bn+  
201 AlN Aluminum nitride aln  
202 CN+ Cyano cation cn+  
203 CP Carbon monophosphide cp  
204 CP- carbon monophosphide anion cp-  
205 CP+ carbon monophosphide cation cp+  
206 SiN Silicon nitride sin  
207 SiN- silicon mononitride anion sin-  
208 SiN+ silicon mononitride cation sin+  
209 SiP- Silicon monophosphide anion sip-  
210 SiP+ Silicon monophosphide cation sip+  
211 TiN Titanium mononitride tin  
212 PN- phosphorus nitride anion pn-  
213 PN+ phosphorus nitride cation pn+  
214 P2- phosphorus diatomic anion p2-  
215 P2+ phosphorus diatomic cation p2+  
216 AsN Arsenic mononitride asn  
217 AsP Arsenic monophosphide asp  
218 SbN Antimony nitride sbn  
219 As2 Arsenic diatomic as2  
220 HNB hydrogen nitrogen boron hnb  
221 HNC hydrogen isocyanide hnc  
222 HCN- Hydrogen cyanide anion hcn-  
223 HCP Phosphaethyne hcp  
224 NNH Dinitrogen monohydride nnh  
225 HPO Hydrogen phosphorus oxide hpo  
226 HPO+ Hydrogen phosphorus oxide cation hpo+  
227 CNH2 Aminomethylidyne radical cnh2  
228 CNH2+ N-protonated hydrogen isocyanide cnh2+  
229 H2CN Dihydrogen cyanide radical h2cn  
230 H2CN+ hydrocyanonium cation h2cn+  
231 HCNH methyleneazane hcnh  
232 HCNH+ N-protonated HCN hcnh+  
233 P2H4 Diphosphine p2h4  
234 CH3PH2 Methyl phosphine ch3ph2  
235 CH3NH3+ protonated methylamine ch3nh3+  
236 LiO- lithium oxide anion lio-  
237 LiO+ lithium oxide cation lio+  
238 NaO- sodium oxide anion nao-  
239 NaO+ sodium oxide cation nao+  
240 CuO Copper Monoxide cuo  
241 BeO beryllium oxide beo  
242 BeO- Beryllium monoxide anion beo-  
243 BeO+ Beryllium monoxide cation beo+  
244 BeS beryllium sulfide bes  
245 MgO magnesium oxide mgo  
246 MgO- magnesium oxide anion mgo-  
247 MgO+ magnesium oxide cation mgo+  
248 MgS magnesium sulfide mgs  
249 MgS- magnesium sulfide anion mgs-  
250 MgS+ magnesium sulfide cation mgs+  
251 ZnO zinc monoxide zno  
252 ZnS Zinc sulfide zns  
253 BeS- Beryllium monosulfide anion bes-  
254 BeS+ Beryllium monosulfide cation bes+  
255 BO- boron monoxide anion bo-  
256 AlO Aluminum monoxide alo  
257 AlO- Aluminum monoxide anion alo-  
258 AlO+ aluminum monoxide cation alo+  
259 BS boron sulfide bs  
260 BS- boron monosulfide anion bs-  
261 BS+ boron monosulfide cation bs+  
262 AlS Aluminum sulfide als  
263 AlS- aluminum monosulfide anion als-  
264 AlS+ aluminum monosulfide cation als+  
265 BO+ boron monoxide cation bo+  
266 CS carbon monosulfide cs  
267 CS- carbon monosulfide anion cs-  
268 CS+ carbon monosulfide cation cs+  
269 SiO- silicon monoxide anion sio-  
270 SiO+ silicon monoxide cation sio+  
271 SiS- silicon monosulfide anion sis-  
272 SiS+ silicon monosulfide cation sis+  
273 CSe- Carbon monoselenide anion cse-  
274 CSe+ Carbon monoselenide cation cse+  
275 NS- nitrogen sulfide anion ns-  
276 NS+ nitrogen sulfide cation ns+  
277 PO- phosphorus monoxide anion po-  
278 PO+ phosphorus monoxide cation po+  
279 PS- phosphorus monosulfide anion ps-  
280 PS+ phosphorus monosulfide cation ps+  
281 AsO Arsenic monoxide aso  
282 SO- sulfur monoxide anion so-  
283 S2- sulfur diatomic anion s2-  
284 S2+ sulfur diatomic cation s2+  
285 SeO- selenium monoxide anion seo-  
286 SeO+ selenium monoxide cation seo+  
287 SeS Selenium monosulfide ses  
288 SeS- selenium monosulfide anion ses-  
289 SeS+ selenium monosulfide cation ses+  
290 TeO Tellurium monoxide teo  
291 Se2- selenium diatomic anion se2-  
292 Se2+ selenium diatomic cation se2+  
293 Te2 Tellurium diatomic te2  
294 NaOH sodium hydroxide naoh  
295 MgOH magnesium hydroxide mgoh  
296 CaOH Calcium monohydroxide caoh  
297 HCS Thioformyl radical hcs  
298 HCS- Thioformyl anion hcs-  
299 HCS+ Thioformyl cation hcs+  
300 HNO- Nitrosyl hydride anion hno-  
301 HNS Sulfur imide hns  
302 HNS- Sulfur imide anion hns-  
303 HO2- Hydroperoxy anion ho2-  
304 HS2 Thiosulfeno radical hs2  
305 HOCH hydroxycarbene hoch  
306 H2O2+ Hydrogen peroxide cation h2o2+  
307 CH3O Methoxy radical ch3o  
308 CH3S thiomethoxy ch3s  
309 NH3O Ammonia Oxide nh3o  
310 H2POH Phosphinous acid h2poh  
311 H3PO Phosphine oxide h3po  
312 H3O2+ hydrogen peroxide, protonated h3o2+  
313 CH3SeH Methane selenol ch3seh  
314 CH3OH2+ Methanol, protonated ch3oh2+  
315 H2ONH3 Water Ammonia Dimer h2onh3  
316 LiCl- lithium chloride anion licl-  
317 LiCl+ lithium chloride cation licl+  
318 NaF- sodium fluoride anion naf-  
319 KF Potassium Fluoride kf  
320 NaCl- sodium chloride anion nacl-  
321 NaCl+ sodium chloride cation nacl+  
322 KCl Potassium Chloride kcl  
323 CuF Copper monofluoride cuf  
324 LiBr- lithium bromide anion libr-  
325 LiBr+ lithium bromide cation libr+  
326 CuCl Copper monochloride cucl  
327 NaBr Sodium Bromide nabr  
328 NaBr- sodium bromide anion nabr-  
329 NaBr+ sodium bromide cation nabr+  
330 KBr Potassium Bromide kbr  
331 LiI Lithium Iodide lii  
332 NaI Sodium Iodide nai  
333 KI Potassium Iodide ki  
334 LiF- lithium fluoride anion lif-  
335 BeF Beryllium monofluoride bef  
336 BeF- Beryllium monofluoride anion bef-  
337 BeF+ Beryllium monofluoride cation bef+  
338 BeCl beryllium monochloride becl  
339 MgF Magnesium monofluoride mgf  
340 MgF- magnesium fluoride anion mgf-  
341 CaF Calcium monofluoride caf  
342 MgCl magnesium monochloride mgcl  
343 MgCl- magnesium monochloride anion mgcl-  
344 MgCl+ magnesium monochloride cation mgcl+  
345 CaCl calcium monochloride cacl  
346 ZnF- Zinc monofluoride anion znf-  
347 ZnF+ Zinc monofluoride cation znf+  
348 ZnCl Zinc monochloride zncl  
349 BeCl- beryllium monochloride anion becl-  
350 BeCl+ beryllium monochloride cation becl+  
351 BF- Boron monofluoride anion bf-  
352 BF+ Boron monofluoride cation bf+  
353 AlF- Aluminum monofluoride anion alf-  
354 AlF+ Aluminum monofluoride cation alf+  
355 BCl boron monochloride bcl  
356 BCl- boron monochloride anion bcl-  
357 BCl+ boron monochloride cation bcl+  
358 AlCl- aluminum monochloride anion alcl-  
359 AlCl+ aluminum monochloride cation alcl+  
360 BBr Boron monobromide bbr  
361 AlI Aluminum monoiodide ali  
362 CF- carbon monofluoride anion cf-  
363 CF+ carbon monofluoride cation cf+  
364 CCl carbon monochloride ccl  
365 CCl- carbon monochloride anion ccl-  
366 CCl+ carbon monochloride cation ccl+  
367 SiF- silicon monofluoride anion sif-  
368 SiCl- silicon monochloride anion sicl-  
369 SiCl+ silicon monochloride cation sicl+  
370 NF nitrogen fluoride nf  
371 NF- nitrogen monofluorine anion nf-  
372 NF+ nitrogen monofluoirde cation nf+  
373 NCl- nitrogen monochloride anion ncl-  
374 NCl+ nitrogen monochloride cation ncl+  
375 PF phosphorus monofluoride pf  
376 PF- phosphorus monofluoride anion pf-  
377 PF+ phosphorus monofluoride cation pf+  
378 PCl phosphorus chloride pcl  
379 PCl- phosphorus monochloride anion pcl-  
380 PCl+ phosphorus monochloride cation pcl+  
381 NBr nitrogen monobromide nbr  
382 SbF Antimony monofluoride sbf  
383 SbCl Antimony monochloride sbcl  
384 FO- flourine oxide anion fo-  
385 FO+ fluorine monoxide cation fo+  
386 ClO- chlorine monoxide anion clo-  
387 SF- sulfur monofluoride anion sf-  
388 SCl- sulfur monochloride anion scl-  
389 BrO- Bromine monoxide anion bro-  
390 IO Iodine monoxide io  
391 ClF- clorine monofluoride anion clf-  
392 BrF- bromine fluoride anion brf-  
393 BrF+ bromine fluoride cation brf+  
394 BrCl- bromine chloride anion brcl-  
395 BrCl+ bromine chloride cation brcl+  
396 IF Iodine monofluoride if  
397 ICl Iodine monochloride icl  
398 IBr Iodine monobromide ibr  
399 I2 Iodine diatomic i2  
400 I2+ Iodine diatomic cation i2+  
401 HCCl Chloromethylene hccl  
402 CHBr bromomethylene chbr  
403 DOCl Hypochlorous acid-d docl  
404 HOBr+ Hypobromous acid cation hobr+  
405 HOI Hypoiodous acid hoi  
406 FHF Hydrogen difluoride fhf  
407 FHF- Hydrogen difluoride anion fhf-  
408 NH2F monofluoroamine nh2f  
409 H2F2 Hydrogen fluoride dimer h2f2  
410 CD3Cl methyl chloride d3 cd3cl  
411 CH3I methyl iodide ch3i  
412 SiH3I Silyl Iodide sih3i  
413 Ne2 Neon diatomic ne2  
414 C3+ carbon trimer cation c3+  
415 C3H3 Propargyl radical propargyl  
416 C3H3- Propargyl anion c3h3-  
417 C3H3+ cyclopropenyl cation cpr+  
418 C3H3+ Propargyl cation c3h3+  
419 C3H5+ Allyl cation allyl+  
420 CH3CHCH 1-propenyl radical ch3chch  
421 Zn(CH3)2 dimethyl zinc dmz  
422 SiH2(CH3)2 dimethylsilane dms  
423 CuCN Copper cyanide cucn  
424 CN2 3H-Diazirin-3-ylidene cn2  
425 NCN Cyanoimidogen ncn  
426 N3- azide anion n3-  
427 HCNN diazomethyl radical hcnn  
428 CH2N2 diazirine ch2n2  
429 CH2NN diazomethane ch2nn  
430 CH3CN+ Acetonitrile cation ch3cn+  
431 CH3NC methyl isocyanide ch3nc  
432 CH3CHN methylmethaniminyl radical ch3chn  
433 NHCHNH2 aminomethanimine cn2h4  
434 C2H5N Aziridine c2h5n  
435 CH2CHNH2 aminoethene aminoethene  
436 CH2NCH3 N-methylmethanimine nmm  
437 CH3CHNH ethanimine ethanimine  
438 NH2BHNH2 diaminoborane nh2bhnh2  
439 NH2CH2NH2 diaminomethane nh2ch2nh2  
440 CH3NHCH3 Dimethylamine ch3nhch3  
441 NH2CH2NH3+ diaminoethane, protonated pdam  
442 Li2O+ dilithium oxide cation li2o+  
443 CNO- fulminate cno-  
444 NCO- cyanate nco-  
445 SCN thiocyanato radical scn  
446 SCN- thiocyanide anion scn-  
447 BO2 Boron dioxide bo2  
448 BO2- Boron dioxide anion bo2-  
449 BO2+ Boron dioxide cation bo2+  
450 N2O+ Nitrous oxide cation n2o+  
451 NNS Nitrogen sulfide nns  
452 PPO Phosphorus oxide phosphide ppo  
453 CO2- Carbon dioxide anion co2-  
454 CO2+ Carbon dioxide cation co2+  
455 OCS+ Carbonyl sulfide cation cos+  
456 SiO2 silicon dioxide sio2  
457 CS2+ Carbon disulfide cation cs2+  
458 GeS2 Germanium disulfide ges2  
459 SCTe Carbon sulfide Telluride scte  
460 NO2- Nitrogen dioxide anion no2-  
461 PO2 Phosphorus dioxide po2  
462 PO2- Phosphorus dioxide anion po2-  
463 PO2+ Phosphorus dioxide cation po2+  
464 AsO2 Aresenic dioxide aso2  
465 O3- Ozone anion o3-  
466 O3+ Ozone cation o3+  
467 SO2- Sulfur dioxide anion so2-  
468 SO2+ Sulfur dioxide cation so2+  
469 S3- Sulfur trimer anion s3-  
470 TeO2 Tellurium Dioxide teo2  
471 CS2H+ Carbon disulfide, protonated cs2h+  
472 HNCO Isocyanic acid hnco  
473 HOCN cyanic acid hocn  
474 HCO2- formate anion hco2-  
475 HNNO nitrosoazane hnno  
476 HCOO formate neutral radical hcoo  
477 HOCO+ Hydrocarboxyl cation hoco+  
478 HNO2 Nitrous acid hno2  
479 HNO2+ nitrous acid cation hno2+  
480 CH2CO+ Ketene cation ch2co+  
481 HCCOH ethynol hccoh  
482 Mg(OH)2 Magnesium dihydroxide h2mgo2  
483 CH2O2 Dioxirane diox  
484 H2O3 Hydrogen trioxide h2o3  
485 NaOCH3 Sodium methoxide naoch3  
486 CH2CHO Vinyloxy radical ch2cho  
487 CH3CO Acetyl radical ch3co  
488 CH3CO- Acetyl anion ch3co-  
489 CH3CO+ acetyl cation ch3co+  
490 CH2OOH CH2OOH radical ch2ooh  
491 CH3OO methylperoxy radical ch3oo  
492 CH3OO- methylperoxy anion ch3oo-  
493 CH3OO+ methylperoxy cation ch3oo+  
494 CH2CHOH ethenol ch2choh  
495 H2CONH2+ protonated formamide h2conh2+  
496 NH3CHO+ Formamide, N-Protonated nh3cho+  
497 CH2(OH)2 methanediol ch2o2h2  
498 CH3OOH Methyl peroxide ch3ooh  
499 H2OH2CO water formaldehyde dimer h2oh2co  
500 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
501 CH3CH2O Ethoxy radical ethoxy  
502 CH3OCH2 methoxymethyl radical ch3och2  
503 CH3OHH2O methanol water dimer ch3ohh2o  
504 H2OCH3OH water methanol dimer h2och3oh  
505 ZnF2 Zinc difluoride znf2  
506 FCN Cyanogen fluoride fcn  
507 ClCN chlorocyanogen clcn  
508 ICN Cyanogen iodide icn  
509 BeF2 Beryllium fluoride bef2  
510 MgF2 Magnesium fluoride mgf2  
511 BeCl2 Beryllium chloride becl2  
512 MgCl2 Magnesium dichloride mgcl2  
513 CaCl2 Calcium Chloride cacl2  
514 ZnCl2 Zinc dichloride zncl2  
515 CaF2 Calcium difluoride caf2  
516 BrNO Nitrosyl bromide brno  
517 INO Nitrosyl iodide ino  
518 CF2- Difluoromethylene anion cf2-  
519 CF2+ Difluoromethylene cation cf2+  
520 CCl2 dichloromethylene ccl2  
521 CCl2- dichloromethylene anion ccl2-  
522 CCl2+ dichloromethylene cation ccl2+  
523 SiCl2 Dichlorosilylene sicl2  
524 GeF2 Germanium difluoride gef2  
525 FOO Dioxygen monofluoride radical foo  
526 ClOO chloroperoxy radical cloo  
527 ClOO+ chloroperoxy cation cloo+  
528 OClO+ Chlorine dioxide cation oclo+  
529 ClS2 Sulfur chloride cls2  
530 NF2 Difluoroamino radical nf2  
531 NF2+ Difluoroamino cation nf2+  
532 F2O Difluorine monoxide f2o  
533 SF2- sulfur difluoride anion sf2-  
534 SF2+ sulfur difluoride cation sf2+  
535 Cl2O Dichlorine monoxide cl2o  
536 SCl2 Sulfur dichloride scl2  
537 BrOCl Bromine hypochlorite brocl  
538 BrOBr Bromine oxide brobr  
539 F3- trifluoride anion f3-  
540 Cl3- trichloride anion cl3-  
541 I3- triiodide i3-  
542 HCCF+ fluoroacetylene cation hccf+  
543 HFCO formyl fluoride hfco  
544 COHCl Formyl chloride cohcl  
545 COHBr Formyl bromide cohbr  
546 BHF2 Difluoroborane bhf2  
547 BHCl2 Borane, dichloro- bhcl2  
548 HOClO Chlorous acid hoclo  
549 CH2FCl fluorochloromethane ch2fcl  
550 CH2FI fluoroiodomethane ch2fi  
551 CH2ClI chloroiodomethane ch2cli  
552 CH2BrI bromoiodomethane ch2bri  
553 CH2I2 Diiodomethane ch2i2  
554 CH2CHF+ fluoroethene cation ch2chf+  
555 C2H3Cl Ethene, chloro- ch2chcl  
556 C2H3Br vinyl bromide c2h3br  
557 C2H3I Vinyl iodide c2h3i  
558 CH3OCl methyl hypochlorite ch3ocl  
559 C2H5F fluoroethane c2h5f  
560 CH3CH2Cl Ethyl chloride c2h5cl  
561 CH3SiFH2 fluoromethylsilane ch3sifh2  
562 C2H5I Ethyl iodide c2h5i  
563 KrF2 Krypton difluoride krf2  
564 XeF2 Xenon difluoride xef2  
565 C4+ Carbon tetramer cation c4+  
566 C2H3CCH 1-Buten-3-yne c2h3cch  
567 C4H4 cyclobutadiene cbd  
568 H2CCCCH2 Butatriene h2cccch2  
569 C4H6 Cyclobutene c822355  
570 C4H6 Methylenecyclopropane c6142730  
571 CH2CCHCH3 1,2-Butadiene butad12  
572 CH2CHCHCH2 1,3-Butadiene c106990  
573 CH3CCCH3 2-Butyne c503173  
574 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
575 CH3CHCHCH3 2-Butene, (E)- bute2e  
576 CH3CHCHCH3 2-Butene, (Z)- bute2z  
577 B(CH3)3 trimethylborane bme3  
578 Al(CH3)3 trimethyl aluminum tma  
579 C(CH3)3 Tert-butyl radical tbutyl  
580 CH2CH(CH3)2 Isobutyl radical isobutyl  
581 CH3CHCH2CH3 2-Butyl radical butyl2  
582 CH3CH(CH3)CH3 Isobutane isobutane  
583 SiH(CH3)3 trimethylsilane trimsi  
584 C2N2+ Cyanogen cation c2n2+  
585 P4 Phosphorus tetramer p4  
586 HCCCN Cyanoacetylene hcccn  
587 C3H3N acrylonitrile ch2chcn  
588 CH5N3 Guanidine guanidine  
589 CH6N3+ guanidinium ch6n3+  
590 C3H7N Cyclopropylamine cpram  
591 C3H7N Azetidine azet  
592 C2H8N2 Ethylenediamine ethdiam  
593 CH3NHNHCH3 dimethyl hydrazine dmh  
594 CH3CH(NH2)CH3 2-Propanamine pram2  
595 N(CH3)3 Trimethylamine trimeam  
596 As(CH3)3 trimethyl arsine tmas  
597 Li2O2 dilithium dioxide li2o2  
598 Na2O2 disodium dioxide na2o2  
599 B2O2 Diboron dioxide b2o2  
600 CO3 Carbon trioxide co3  
601 CO3-- carbonate co3--  
602 NO3 Nitrogen trioxide no3  
603 NO3+ nitrogen trioxide cation no3+  
604 SO3- Sulfur trioxide anion so3-  
605 SO3+ Sulfur trioxide cation so3+  
606 SeO3 selenium trioxide seo3  
607 TeO3 Tellurium trioxide teo3  
608 HCO3- bicarbonate anion hco3-  
609 HSO3 Hydroxysulfonyl radical hso3  
610 C2H2CO cyclopropenone c2h2co  
611 HCCCHO 2-propynal hcccho  
612 C2H2O2+ Ethanedial cation c2h2o2+  
613 H2CO3 Carbonic acid h2co3  
614 H2CS3 thiocarbonic acid h2cs3  
615 H2NO3+ Nitric Acid, Protonated h2no3+  
616 CH3COO- acetate anion ch3coo-  
617 CH3ONO Methyl nitrite ch3ono  
618 H3BO3 Boric acid h3bo3  
619 H3CO3+ carbonic acid, protonated h3co3+  
620 C3H4O 2-Propyn-1-ol c107197  
621 C3H4O allenol c9000071  
622 C3H4O Cyclopropanone cpone  
623 C3H4O Methylketene c6004440  
624 NH2CONH2+ Urea cation urea+  
625 NH2CSNH2 Thiourea thiourea  
626 C2H4O2 1,3-dioxetane c2h4o2  
627 CH3COOH Acetic acid ch3cooh  
628 CH3OCHO methyl formate ch3ocho  
629 CHOCH2OH hydroxy acetaldehyde haa  
630 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
631 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
632 HCOOHH2O Formic acid water dimer hcoohh2o  
633 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
634 CH3CONH2 Acetamide acetamide  
635 C2H5OO ethylperoxy radical c2h5oo  
636 C3H6O Propylene oxide prox  
637 CH3COCH3- acetone anion ch3coch3-  
638 C3H6S Thietane thietane  
639 C3H6S Thiirane, methyl- methiirane  
640 CH3CSCH3 Thioacetone ch3csch3  
641 C2H6O2 1,2-Ethanediol ethdiol  
642 CH3OOCH3 dimethylperoxide dmp  
643 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
644 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
645 CH3COHCH3+ acetone, protonated acetoneh+  
646 CH3CHOHCH3 Isopropyl alcohol isoproh  
647 C3H7SH 1-Propanethiol prsh  
648 CH3CHSHCH3 2-Propanethiol isoprsh  
649 CH3SCH2CH3 Ethane, (methylthio)- etsme  
650 H2OCH3OCH3 water dimethylether dimer h2och3och3  
651 Na2F2 Sodium Fluoride Dimer na2f2  
652 Na2Cl2 Disodium dichloride na2cl2  
653 C2F2 difluoroacetylene c2f2  
654 C2Cl2 dichloroacetylene c2cl2  
655 C2Cl2+ dichloroacetylene cation c2cl2+  
656 ClNO2 Nitryl chloride clno2  
657 BrONO Bromine nitrite brono  
658 N2F2 (Z)-Difluorodiazene n2f2_z  
659 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
660 COFCl Carbonic chloride fluoride cofcl  
661 CCl2O Phosgene cl2co  
662 Cl2CS Thiophosgene cl2cs  
663 COBr2 Carbonic dibromide cobr2  
664 BF3 Borane, trifluoro- bf3  
665 BF3- Borane, trifluoro- anion bf3-  
666 AlF3 Aluminum trifluoride alf3  
667 AlF2Cl Aluminum chloride difluoride alclf2  
668 AlFCl2 Aluminum dichloride fluoride alcl2f  
669 AlCl3 Aluminum trichloride alcl3  
670 BBr3 Boron tribromide bbr3  
671 AlBr3 Aluminum Bromide albr3  
672 ClO3 Chlorine trioxide clo3  
673 ClO3- chlorate anion clo3-  
674 BrO3- Bromate anion bro3-  
675 CF3 Trifluoromethyl radical cf3  
676 CCl3 Trichloromethyl radical ccl3  
677 CCl3- Trichloromethyl anion ccl3-  
678 CCl3+ Trichloromethyl cation ccl3+  
679 SiCl3 trichlorosilyl radical sicl3  
680 SiCl3+ trichlorosilyl cation sicl3+  
681 FOOF Perfluoroperoxide foof  
682 F2SO Thionyl Fluoride f2so  
683 FSSF Difluorodisulfane fssf  
684 S2F2 Thio-thionyl fluoride s2f2  
685 SOCl2 thionyl chloride socl2  
686 SeOCl2 selenium oxychloride seocl2  
687 NF3- Nitrogen trifluoride anion nf3-  
688 NF3+ Nitrogen trifluoride cation nf3+  
689 PF3 Phosphorus trifluoride pf3  
690 AsF3 Arsenic trifluoride asf3  
691 PCl3 Phosphorus trichloride pcl3  
692 SbF3 Antimony Trifluoride sbf3  
693 SbCl3 Antimony Trichloride sbcl3  
694 PBr3 Phosphorus tribromide pbr3  
695 AsBr3 Arsenic tribromide asbr3  
696 NI3 Nitrogen triiodide ni3  
697 PI3 Phosphorus triiodide pi3  
698 ClSSCl Disulfur dichloride s2cl2  
699 SF3 Sulfur trifluoride sf3  
700 BrF3 Bromine trifluoride brf3  
701 IF3 iodone trifluoride if3  
702 CHF2Cl difluorochloromethane chf2cl  
703 CHFCl2 fluorodichloromethane chfcl2  
704 CDCl3 trichloromethane-d cdcl3  
705 CHCl3 Chloroform chcl3  
706 SiHCl3 Trichlorosilane sihcl3  
707 CHF2I difluoroiodomethane chf2i  
708 CHFClI fluorochloroiodomethane chfcli  
709 CHCl2I dichloroiodomethane chcl2i  
710 CHClBr2 Methane, dibromochloro- chclbr2  
711 CHBr3 bromoform chbr3  
712 CHI3 Iodoform chi3  
713 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
714 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
715 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
716 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
717 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
718 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
719 C2H2Br2 1,1-dibromoethene c2h2br2  
720 CH2FCHO Fluoroacetaldehyde ch2fcho  
721 CH3COF Acetyl fluoride ch3cof  
722 CH2ClCHO chloroacetaldehyde ch2clcho  
723 CH3COCl Acetyl Chloride ch3cocl  
724 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
725 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
726 CH2CFCH3 2-fluoropropene 2fpro  
727 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
728 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
729 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
730 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
731 CH3CH2CH2Br n-propyl bromide prbr  
732 CH3CHBrCH3 i-propyl bromide iprbr  
733 C3H9O+ trimethyl oxonium cation c3h9o+  
734 C5H5 cyclopentadienyl radical c5h5  
735 C5H5- cylopentadienyl anion c5h5-  
736 C5H6 1,3-Cyclopentadiene c542927  
737 C5H6 1-Buten-3-yne, 2-methyl- c78808  
738 C5H6 3-Penten-1-yne, (E)- c2004695  
739 C5H6 3-Penten-1-yne, (Z)- c1574409  
740 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
741 C5H6 Cyclopropylacetylene c6746947  
742 C5H7 1,3-pentadienyl radical pdyl  
743 C5H7 cyclopentenyl radical cpyl  
744 C5H8 1,2-Butadiene, 3-methyl- c598254  
745 C5H8 1,2-Pentadiene c591957  
746 C5H8 1,3-Butadiene, 2-methyl- c78795  
747 C5H8 1,3-Pentadiene, (E)- c2004708  
748 C5H8 1,3-Pentadiene, (Z)- c1574410  
749 C5H8 1,4-Pentadiene c591935  
750 C5H8 1-pentyne a1pentyne  
751 C5H8 2,3-Pentadiene c591968  
752 C5H8 Cyclobutane, methylene- c1120565  
753 C5H8 Cyclopentene c142290  
754 CH3CCCH2CH3 2-Pentyne 2pentyne  
755 C5H10 1-Butene, 2-methyl- c563462  
756 C5H10 2-Butene, 2-methyl- c513359  
757 C5H10 2-Pentene, (E)- c646048  
758 C5H10 2-Pentene, (Z)- c627203  
759 C5H10 Cyclopentane c287923  
760 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
761 CH2CHCH2CH2CH3 1-pentene pentene  
762 C5H11 2-Methylbut-2-yl radical c4348350  
763 C5H12 Butane, 2-methyl- buta2  
764 C5H12 Pentane pentane  
765 C5H12 Propane, 2,2-dimethyl- neopentane  
766 Si(CH3)4 tetramethylsilane tms  
767 N2O3 Dinitrogen trioxide n2o3  
768 C3H2N2 Malononitrile c3h2n2  
769 C2H3N3 1H-1,2,4-Triazole c288880  
770 C3H4N2 1H-Pyrazole 1hpyraz  
771 C4H5N (E)-2-Butenenitrile c627269  
772 C4H5N (Z)-2-Butenenitrile c1190767  
773 C4H5N 2H-pyrrole pyrrole2  
774 C4H5N 3H-pyrrole pyrrole3  
775 C4H5N Cyclopropanecarbonitrile c5500210  
776 CH2CHCH2CN Allylcyanide ch2chch2cn  
777 C3H6N2 3-Aminopropionitrile c151188  
778 C5H8 Bicyclo[2.1.0]pentane c185944  
779 C5H8 Spiropentane c157404  
780 C4H9N Cyclobutylamine cbam  
781 C4H9N Pyrrolidine pyrrolidine  
782 C3H10N2 1,2-Diaminopropane diampr12  
783 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
784 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
785 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
786 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
787 NC4H12+ tetramethyl ammonium cation nc4h12+  
788 C3O2+ Carbon suboxide cation c3o2+  
789 CaCO3 Calcium Carbonate caco3  
790 ONONO Nitrosyl nitrite onono  
791 PO4--- phosphate po4---  
792 SO4-- sulfate so4--  
793 HOONO2 peroxy nitric acid hoono2  
794 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
795 C3H2O2 Propiolic acid c3h2o2  
796 CHOCOOH oxo acetic acid oaa  
797 H2SO4 Sulfuric acid h2so4  
798 H2SeO4 Selenic acid h2seo4  
799 CH3C(O)OO acetyl peroxy radical ch3coo2  
800 CH3NO3 Methyl nitrate ch3no3  
801 H3PO4 Phosphoric Acid h3po4  
802 C4H4O Furan furan  
803 C4H4O+ Furan cation furan+  
804 C4H4S Thiophene furans  
805 C3H4O2 β–Propiolactone beta  
806 C3H4O2 2-Propenoic acid propenoic2  
807 C3H4O2 Methyl glyoxal megly  
808 C3H4O2 propanedial propanedial  
809 C3H4O2 propenalol propenalol  
810 HOCHCCHOH allenediol aldiol  
811 C2H4O3 1,2,3-trioxolane c2h4o3  
812 C2H4O3 trioxolane124 triox  
813 HOCH2COOH Hydroxyacetic acid hac  
814 CH2CHCONH2 Acrylamide c79061  
815 CH5N3S Hydrazinecarbothioamide c79196  
816 H2NCH2COOH Glycine glycine  
817 C4H6O cis-2-butenal butenal2c  
818 C4H6O Cyclobutanone cbutone  
819 C4H6O Furan, 2,3-dihydro- furan23h  
820 C4H6O Furan, 2,5-dihydro- furan25h  
821 CH2CHOCHCH2 Vinyl ether vinylether  
822 CHOCHCHCH3 2-Butenal butenal2  
823 C4H6S Thiophene, 2,3-dihydro- thiop23h  
824 C4H6S Thiophene, 2,5-dihydro- thiop25h  
825 C2H6N2O Urea, methyl- c598505  
826 C3H6O2 1,3-Dioxolane dioxolane  
827 CH3COOCH3 methyl acetate aame  
828 CH3SSSCH3 dimethyl trisulfide c2h6s3  
829 C3H7NO dimethylformamide dmf  
830 C3H7NO Propanamide propanam  
831 C2H3OC2H5 Ethene, ethoxy- c109922  
832 C4H8O Cyclobutanol c2919235  
833 C4H8O Furan, tetrahydro- thf  
834 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
835 CH3COCH2CH3 2-Butanone buta2one  
836 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
837 CHOCH2CH2CH3 Butanal butanal  
838 C3H8O2 1,3-Propanediol c504632  
839 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
840 C3H8O2 Methane, dimethoxy- c109875  
841 C3H8O2 Propylene glycol c57556  
842 C3H8S2 1,3-Propanedithiol c109808  
843 C4H10O 1-Propanol, 2-methyl- c78831  
844 C4H10O 2-Butanol, (.+/-.)- butanol2  
845 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
846 C4H10O Propane, 2-methoxy- c598538  
847 C4H10O+ 1-Butanol cation butanol1+  
848 C2H5SC2H5 Diethyl sulfide etset  
849 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
850 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
851 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
852 FNO3 Fluorine nitrate fno3  
853 ClONO2 Chlorine nitrate clono2  
854 TiCl4 Titanium tetrachloride ticl4  
855 ClO4- perchlorate anion clo4-  
856 BF4- tetrafluoroboron anion bf4-  
857 ClFO3 Perchloryl fluoride clfo3  
858 SO2F2 Sulfuryl fluoride so2f2  
859 SO2Cl2 Sulfuryl chloride so2cl2  
860 F3NO Nitrogen trifluoride oxide f3no  
861 F3PO Phosphoryl fluoride pf3o  
862 Cl3PO Phosphoryl chloride pcl3o  
863 CF4 Carbon tetrafluoride cf4  
864 SiF4 Silicon tetrafluoride sif4  
865 CFCl3 Trichloromonofluoromethane cfcl3  
866 CCl4+ Carbon tetrachloride cation ccl4+  
867 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
868 SiCl4 Silane, tetrachloro- sicl4  
869 CF3I trifluoroiodomethane cf3i  
870 CBrCl3 Methane, bromotrichloro- cbrcl3  
871 CBr2F2 Methane, dibromodifluoro- cbr2f2  
872 GeCl4 Germanium Tetrachloride gecl4  
873 CCl3I trichloroiodomethane ccl3i  
874 CFClBrI fluorochlorobromoiodomethane cfclbri  
875 CF2I2 difluorodiiodomethane cf2i2  
876 CCl2I2 dichlorodiiodomethane ccl2i2  
877 CBr3I tribromoiododmethane cbr3i  
878 CI4 tetraiodomethane ci4  
879 SiI4 silicon tetraiodide sii4  
880 C2HF3 Trifluoroethylene c2hf3  
881 C2HF3+ Trifluoroethylene cation c2hf3+  
882 CHClCCl2 Trichloroethylene chclccl2  
883 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
884 HClO4 perchloric acid hclo4  
885 HSO3F Fluorosulfonic acid hso3f  
886 CF3OH trifluoromethanol cf3oh  
887 CHClCCHCl 1,3-dichloroallene chclcchcl  
888 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
889 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
890 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
891 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
892 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
893 SiCl3CH3 methyltrichlorosilane sicl3ch3  
894 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
895 NH3BCl3 Amminetrichloroboron nh3bcl3  
896 C3H5ClO Oxirane, (chloromethyl)- c106898  
897 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
898 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
899 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
900 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
901 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
902 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
903 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
904 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
905 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
906 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
907 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
908 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
909 C4H9F 1-fluorobutane butaf1  
910 CH3CHFCH2CH3 2-fluorobutane butaf2  
911 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
912 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
913 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
914 XeF4 Xenon tetrafluoride xef4  
915 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
916 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
917 C6H4 Benzyne benzyne  
918 C6H5 phenyl phenyl  
919 C6H5- phenyl anion phenyl-  
920 C6H6 2,4-Hexadiyne hexadiyne  
921 C6H6 3,4-Dimethylenecyclobutene cb34m  
922 C6H6+ Benzene cation c6h6+  
923 C6H8 (E)-hexa-1,3,5-triene c821078  
924 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
925 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
926 C6H8 1,3-Cyclohexadiene cyhexadiene13  
927 C6H8 1,4-Cyclohexadiene cyhexadiene14  
928 C6H8 3-Methylenecyclopentene c930267  
929 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
930 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
931 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
932 C6H10 1,3-Hexadiene, (E)- hexdi13e  
933 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
934 C6H10 1,4-Hexadiene, (E)- hexdi14t  
935 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
936 C6H10 1-Butyne, 3,3-dimethyl- c917920  
937 C6H10 1-Hexyne hexyne1  
938 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
939 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
940 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
941 C6H10 2-Hexyne c764352  
942 C6H10 cyclohexene cyclohexene  
943 C6H10 Cyclopentene, 1-methyl- c693890  
944 C6H10 Cyclopentene, 3-methyl- c1120623  
945 C6H10 Cyclopentene, 4-methyl- c1759815  
946 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
947 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
948 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
949 C6H12 (E)-2-Hexene e2hexene  
950 C6H12 (E)-3-methylpent-2-ene c616126  
951 C6H12 (Z)-3-methylpent-2-ene c922623  
952 C6H12 (Z)-hex-2-ene z2hexene  
953 C6H12 2,3-dimethyl-but-2-ene tmeet  
954 C6H12 3-methylenepentane c760214  
955 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
956 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
957 C6H12 Cyclohexane cyclohexane  
958 C6H12 Cyclopentane, methyl- c96377  
959 C6H12 Ethylcyclobutane c4806615  
960 C6H14 Butane, 2,2-dimethyl- buta22  
961 C6H14 Butane, 2,3-dimethyl- buta23  
962 C6H14 Hexane hexane  
963 C6H14 Pentane, 2-methyl- penta2  
964 C6H14 Pentane, 3-methyl- penta3  
965 C4N2 2-Butynedinitrile c4n2  
966 C2H2N4 sym-tetrazine ttz  
967 C3H3N3 1,3,5-Triazine triazine135  
968 CH3N5 5-Aminotetrazole c4418615  
969 C4H4N2 1,3-Diazine diazine13  
970 C4H4N2 Pyrazine pyrazine  
971 C4H4N2 Pyridazine pyridazine  
972 C4H4N2 Succinonitrile c110612  
973 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
974 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
975 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
976 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
977 C5H5N E-2,4-pentadienenitrile bdcn  
978 C5H5N Pyridine pyridine  
979 B3N3H6 borazine borazine  
980 C6H6 Fulvene fulvene  
981 C4H6N2 1H-Imidazole, 2-methyl- c693981  
982 C5H7N (E)-2-Pentenenitrile c26294984  
983 C5H7N (E)-3-Pentenenitrile c16529661  
984 C5H7N (Z)-2-Pentenenitrile c25899507  
985 C5H7N 1H-Pyrrole, 1-methyl- c96548  
986 C5H7N Cyclobutanecarbonitrile c4426113  
987 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
988 C5H9N Butanenitrile, 2-methyl- c18936179  
989 C5H9N Pentanenitrile c110598  
990 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
991 C6H10 Bicyclo[3.1.0]hexane c285585  
992 C5H11N Cyclopentanamine cypentam  
993 C5H11N Piperidine piper  
994 C4H12N2 1,2-Butanediamine c4426486  
995 C4H12N2 2-Methyl-1,2-propanediamine c811938  
996 Li2CO3 Lithium Carbonate li2co3  
997 Na2CO3 Sodium Carbonate na2co3  
998 C2O4-- oxalate anion c2o4  
999 C2H3NO3 Oxamic acid oxamic  
1000 C4H4O2 2(5H)-Furanone furanone  
1001 C4H4O2 2-Oxetanone, 4-methylene- c674828  
1002 C2H4N2O2 Oxalamide oxalamide  
1003 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
1004 C3H4S3 1,3-Dithiolane-2-thione c822388  
1005 C4H5NO 3-Methylisoxazole isox3m  
1006 C4H5NO Isoxazole, 5-methyl- c5765446  
1007 C4H5NS 4-Methylthiazole c693958  
1008 C5H6O 2-methylfuran furan2m  
1009 C5H6O 3-Methylfuran furan3m  
1010 C5H6S Thiophene, 2-methyl- c554143  
1011 C5H6S Thiophene, 3-methyl- c616444  
1012 C4H6O2 2,3-Butanedione c431038  
1013 C4H6O2 2-Propenoic acid, methyl ester c96333  
1014 C4H6O2 Crotonic Acid crot  
1015 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
1016 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
1017 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
1018 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
1019 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
1020 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
1021 C4H6OS Vinyl sulfoxide c1115157  
1022 CH6N4S Carbonothioic dihydrazide thiacarb  
1023 C2H6N2O2 (E)-Azodioxymethane c37765154  
1024 C2H6N2O2 Dimethylnitroamine c4164287  
1025 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
1026 C2H6O3S Sulfurous acid, dimethyl ester c616422  
1027 C4H7NO 2-Pyrrolidinone c616455  
1028 C4H7NO Ethoxyacetonitrile etoaccn  
1029 C4H7NO Methacrylamide c79390  
1030 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
1031 HCONH2CN2H4 formamide aminomethanimine dimer d13  
1032 C3H7ONO Propyl nitrite prono  
1033 CH3CH(CH3)ONO Isopropyl nitrite c541424  
1034 CH3CH(NH2)COOH Alanine alanine  
1035 CH3NHCH2COOH Sarcosine sarcosine  
1036 NH2CH2CH2COOH β–alanine betaalanine  
1037 NH2COOC2H5 Urethane urethane  
1038 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
1039 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
1040 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
1041 NH2CONHC2H5 Urea, ethyl- c625525  
1042 C4H8O2 1,3-Dioxane dioxan13  
1043 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
1044 C4H8O2 1,4-Dioxane dioxan14  
1045 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
1046 C4H8OS s-Ethyl thioacetate c625605  
1047 C3H8O3 1,2,3-Propanetriol glycerin  
1048 C3H8O2S (Methylsulfonyl)ethane c594434  
1049 C4H9NO Butanamide c541355  
1050 C4H9NO Propanamide, 2-methyl- c563837  
1051 C5H10O 2-Butanone, 3-methyl- c563804  
1052 C5H10O 2H-Pyran, tetrahydro- c142687  
1053 C5H10O 2-Pentanone mpk  
1054 C5H10O Cyclopentanol c96413  
1055 C5H10O Oxetane, 3,3-dimethyl- c6921353  
1056 C5H10O Pentanal pal  
1057 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
1058 C5H10S 3-Ethylthio-1-propene c5296628  
1059 C5H10S Cyclopentanethiol c1679078  
1060 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
1061 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
1062 C4H10O2 1,1-Dimethoxyethane c534156  
1063 C4H10O2 1,3-Butanediol budiol13  
1064 C4H10O2 1,4-Butanediol budiol14  
1065 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
1066 C4H10OS Diethyl sulfoxide c70291  
1067 C4H10S2 1,4-Butanedithiol budisl14  
1068 C4H11NO Diethylhydroxylamine c3710847  
1069 C5H12O 1-Butanol, 2-methyl- c137326  
1070 C5H12O 1-Butanol, 3-methyl- c123513  
1071 C5H12O 1-Pentanol pentanol1  
1072 C5H12O 2-Butanol, 3-methyl- c598754  
1073 C5H12O 2-Pentanol peol2  
1074 C5H12O 3-Pentanol pentan3ol  
1075 C5H12O Butane, 1-methoxy- meobu  
1076 C5H12O Propane, 1-ethoxy- proet  
1077 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1078 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1079 C5H12S 1-Butanethiol, 3-methyl- c541311  
1080 C5H12S 1-Pentanethiol c110667  
1081 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1082 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1083 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1084 C5H12S Butane, 1-(methylthio)- c628295  
1085 C5H12S Ethyl propyl sulfide c4110503  
1086 C5H12S Propane, 2-(ethylthio)- c5145993  
1087 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1088 CF3CN Acetonitrile, trifluoro- cf3cn  
1089 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1090 B2F4 Diboron tetrafluoride b2f4  
1091 C2F4 Tetrafluoroethylene c2f4  
1092 C2F4+ Tetrafluoroethylene cation c2f4+  
1093 C2FCl3 fluorotrichloroethene c2fcl3  
1094 C2Cl4 Tetrachloroethylene c2cl4  
1095 AsF5 Arsenic pentafluoride asf5  
1096 PCl5 Phosphorus pentachloride pcl5  
1097 SF5 Sulfur pentafluoride sf5  
1098 SbCl5 Antimony pentachloride sbcl5  
1099 BrF5 bromine pentafluoride brf5  
1100 ClF5 chlorinepentafluoride clf5  
1101 IF5 pentafluoroiodine if5  
1102 CF3CHO trifluoroacetaldehyde cf3cho  
1103 CCl3CHO trichloroacetaldehyde ccl3cho  
1104 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1105 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1106 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1107 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1108 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1109 C4H8Cl2 1,4-Dichlorobutane c110565  
1110 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1111 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1112 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1113 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1114 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1115 C5H11Cl Pentane, 1-chloro- pencl1  
1116 C6H5CH2 benzyl radical benzyl  
1117 C6H5CH3 toluene toluene  
1118 C7H8 cycloheptatriene cht  
1119 C7H8 Norbornadiene norbor  
1120 C7H8 Quadricyclane qucy  
1121 C7H12 Norbornane nor  
1122 C7H14 cycloheptane c7h14  
1123 C7H16 2-methylhexane 2mhex  
1124 C7H16 3-methylhexane hex3m  
1125 C7H16 heptane heptane  
1126 C6H7N 2-Methylpyridine mp  
1127 C6H5NH2 aniline aniline  
1128 C6H13N 2-Methylpiperidine pip2m  
1129 C6H13N cyclohexanamine cham  
1130 C6H15N triethylamine tea  
1131 N2O5 Dinitrogen pentoxide n2o5  
1132 C4H2O3 Maleic Anhydride malan  
1133 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1134 C6H5O phenoxy radical phenoxy  
1135 C5H5NO 2(1H)-Pyridinone c72762006  
1136 C5H5NO 2(3H)-Pyridinone c9000048  
1137 C5H5NO 2(5H)-Pyridinone c9000037  
1138 C5H5NO 2-Pyridinol c109104  
1139 C5H5NO 3(2H)-Pyridinone c9000004  
1140 C5H5NO 3(4H)-Pyridinone c9000026  
1141 C5H5NO 3(6H)-Pyridinone c9000015  
1142 C5H5NO 3-Pyridinol c109002  
1143 C5H5NO 4(1H)-Pryidinone c9000060  
1144 C5H5NO 4(3H)-Pryidinone c9000059  
1145 C5H5NO 4-Pyridinol c626642  
1146 C6H5OH phenol phenol  
1147 C6H6O 2,4-Cyclohexadienone c24599573  
1148 C6H5SH Benzenethiol phsh  
1149 C4H8O2S Sulfolane sulfolane  
1150 CH(C2H3)3 trivinyl methane tvm  
1151 C6H10O cyclohexanone chexo  
1152 C6H12O hexanal c6h12o  
1153 C3H7OC3H7 di-n-propyl ether propr  
1154 F2CCCF2 tetrafluoroallene pfa  
1155 CF3COCl trifluoroacetyl chloride cf3cocl  
1156 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1157 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1158 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1159 CCl3CHCl2 pentachloroethane ccl3chcl2  
1160 C6H5F Fluorobenzene bzf  
1161 C6H5Cl chlorobenzene bzcl  
1162 C6H5Br bromobenzene bzbr  
1163 C6H5CCH phenylacetylene phac  
1164 C8H6 benzocyclobutadiene bcbd  
1165 C8H6 Pentalene pentalene  
1166 C6H5CHCH2 Styrene styrene  
1167 C8H8 cyclooctatetraene cot  
1168 C6H5CH2CH3 Ethylbenzene etbz  
1169 CH3C6H4CH3 meta-xylene mxylene  
1170 CH3C6H4CH3 paraxylene pxylene  
1171 C8H18 Octane c8h18  
1172 C6H5CN phenyl cyanide phcn  
1173 C4O4-- squarate dianion c4o4--  
1174 S4N4 Tetrasulfur tetranitride s4n4  
1175 S8 Octasulfur s8  
1176 C6H4O2 parabenzoquinone pbq  
1177 C4H4N2O2 Uracil uracil  
1178 C6H5OCH3 Anisole anisole  
1179 C6H12O2 Methyl pivalate c598981  
1180 C6H12O2 Hexanoic acid hexa  
1181 C4F4 tetrafluorcyclobutadiene c4f4  
1182 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1183 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1184 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1185 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1186 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1187 C2F6 hexafluoroethane c2f6  
1188 IF7 Iodine heptafluoride if7  
1189 C6H4F2 metadifluorobenzene mdfb  
1190 C6H4F2 orthodifluorobenzene odfb  
1191 C9H8 Indene indene  
1192 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1193 C9H12 n-propyl benzene prbz  
1194 C5H4N4 purine purine  
1195 C8H7N Indole indole  
1196 C6H5NO2 Nitrobenzene c6h5no2  
1197 C6H5COOH benzoic acid benzo  
1198 CH3COC6H5 acetophenone acph  
1199 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1200 C10H16 adamantane adamantane  
1201 C6N4 Tetracyanoethylene tcne  
1202 C6N4- tetracyanoethylene anion tcne-  
1203 C4F6 perfluorobutadiene c4f6  
1204 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1205 C3F8 perfluoropropane c3f8  
1206 Fe(CO)5 Iron pentacarbonyl ipc  
1207 Fe(C5H5)2 ferrocene fecp2  
1208 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1209 C12H8 Acenaphthylene acenaph  
1210 C12H10 biphenyl biphenyl  
1211 C12H10 Heptalene heptalene  
1212 C6F6 hexafluorobenzene c6f6  
1213 C14H10 Anthracene anth  
1214 C14H10 Phenanthrene phenanthrene  
1215 C16H10 Pyrene pyrene  
1216 C18H12 Tetracene tetracene  
1217 C60 Buckminsterfullerene c60