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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 /cc-pVDZ

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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 LiH Lithium Hydride 1ΣC∞v
14 LiH+ lithium hydride cation 2ΣC∞v
15 Be Beryllium atom 1SKh
16 Mg Magnesium atom 1SKh
17 BeH beryllium monohydride 2ΣC∞v
18 MgH magnesium monohydride 2ΣC∞v
19 TiH Titanium monohydride 4ΦC∞v
20 ZnH+ Zinc, protonated   
21 BeH2+ Beryllium dihydride cation   
22 MgH2 magnesium dihydride 1ΣgD∞h
23 B Boron atom 2PKh
24 Al Aluminum atom 2PKh
25 Al- Aluminum atom anion 3PKh
26 Al+ Aluminum atom cation 1SKh
27 Sc Scandium atom 2DKh
28 Sc+ Scandium cation 3DKh
29 Ga Gallium atom 2P 
30 Ga- Gallium atom anion 3POh
31 Ga+ Gallium atom cation 1S 
32 BH Boron monohydride 1ΣC∞v
33 BH Boron monohydride 3ΠC∞v
34 ScH Scandium monohydride 1ΣC∞v
35 ScH+ Scandium monohydride cation 2ΣC∞v
36 GaH Gallium monohydride 1ΣC∞v
37 GaH+ Gallium monohydride cation 2ΣC∞v
38 BH3+ boron trihydride cation 2B2C2v
39 BH3+ boron trihydride cation  C2v
40 AlH3 aluminum trihydride 1A1'D3h
41 AlH3- aluminum trihydride anion  C3v
42 ScH3 Scandium trihydride 1A1'D3h
43 ScH3 Scandium trihydride 1A1C3v
44 BH4 borohydride 2B2C2v
45 BH4- borohydride anion 1A1Td
46 C Carbon atom 3P0Kh
47 C- Carbon atom anion 2DKh
48 Si Silicon atom 3PKh
49 Si Silicon atom 1SKh
50 Si- Silicon atom anion 4SKh
51 Ge Germanium atom 3PKh
52 Ge- Germanium anion 4SKh
53 Ge+ Germanium cation 2PKh
54 CH Methylidyne 2Π1/2C∞v
55 SiH Silylidyne 2ΠC∞v
56 SiH+ silicon monohydride cation 1ΣC∞v
57 GeH germylidene 2ΠC∞v
58 GeH+ Germaniun monohyrdide cation 1ΣC∞v
59 CH2 Methylene 3B1C2v
60 CH2 Methylene 3ΣGD∞h
61 CH2 Methylene 1A1C2v
62 CH2- methylene anion 2B1C2v
63 CH2+ methylene cation 2A1C2v
64 CH2+ methylene cation 2ΠD∞h
65 GeH2 germylene 1A1C2v
66 CH3 Methyl radical 2A1D3h
67 CH3- methyl anion 1A1C3v
68 CH3+ methyl cation 1A1'D3h
69 SiH3 Silyl radical 2A1C3v
70 SiH3+ Silyl cation 1A1'D3h
71 GeH3 Germyl radical 2A1C3v
72 GeH3+ germyl cation 1A1'D3h
73 CH4 Methane 1A1Td
74 CH4- Methane anion 2A1Td
75 CH4- Methane anion 2A1C3v
76 SiH2D2 silane-d2   
77 SiH4 Silane 1A1Td
78 GeH4 Germane 1A1Td
79 SiH5+ Silane, protonated   
80 N Nitrogen atom 4SKh
81 P Phosphorus atom 4SKh
82 V Vanadium atom 4FKh
83 V+ Vanadium atom cation 5DKh
84 As Arsenic atomic 4SKh
85 As- Arsenic anion 3PKh
86 As+ Arsenic cation 3PKh
87 PH phosphorus monohydride 3Σ-C∞v
88 AsH Arsenic monohydride 3ΣC∞v
89 NH2 Amino radical 2B1C2v
90 NH2+ Amino cation 3B1C2v
91 NH2+ Amino cation 1A1C2v
92 NH3 Ammonia 1A1C3v
93 NH3- Ammonia anion 2A1C3v
94 NH3+ ammonia cation 2A2"D3h
95 PH3 Phosphine 1A1C3v
96 PH3+ Phosphine cation 2A1C3v
97 AsH3 Arsine 1A1C3v
98 AsH3+ Arsine cation 2A1C3v
99 AsH4+ Arsonium   
100 NH4 Ammonium radical   
101 NH4+ ammonium cation 1A1Td
102 PH4 Phosphoranyl radical   
103 PH4+ phosphonium cation   
104 O Oxygen atom 3SKh
105 S Sulfur atom 3PKh
106 S Sulfur atom   
107 S- Sulfur atom anion 2PKh
108 S+ Sulfur atom cation 4SKh
109 Se Selenium atom 3PKh
110 Se- Selenium atom anion 2PKh
111 Se+ Selenium atom cation 4SKh
112 OH Hydroxyl radical 2ΠC∞v
113 OH- hydroxide anion 1ΣC∞v
114 OH+ hydoxyl cation 3ΣC∞v
115 HS Mercapto radical 2ΠC∞v
116 HS- mercapto anion 1ΣC∞v
117 HS+ sulfur monohydride cation 3ΣC∞v
118 CrH Chromium hydride 6ΣC∞v
119 CrH+ Chromium hydride cation 5ΣC∞v
120 HSe Selenium monohydride 2ΠC∞v
121 HSe- selenium monohydride anion 1ΣC∞v
122 HSe+ selenium monohydride cation 3ΣC∞v
123 H2O Water 1A1C2v
124 H2O- water anion 2A1C2v
125 H2O- water anion 2A'Cs
126 H2O+ water cation 2B1C2v
127 HDO Water-d1 1A1C2v
128 H2S Hydrogen sulfide 1A1C2v
129 H2S+ Hydrogen sulfide cation 2B1C2v
130 H2Se Hydrogen selenide 1A1C2v
131 H2Se+ Hydrogen selenide cation 2B1C2v
132 H3O+ hydronium cation 1A1C3v
133 H3S+ Sulfonium cation 1A1C3v
134 H3Se+ Hydrogen Selenide, protonated 1A1C3v
135 F Fluorine atom 2PKh
136 F- Fluorine atom anion 1SKh
137 F+ Fluorine atom cation 3SKh
138 F+ Fluorine atom cation 1DKh
139 Cl Chlorine atom 2PKh
140 Cl- Chlorine atom anion 1SKh
141 Cl+ Chlorine atom cation 3PKh
142 Cl+ Chlorine atom cation 1DKh
143 Br Bromine atom 2PKh
144 Br- Bromine atom anion 1SKh
145 Br+ Bromine atom cation 3PKh
146 HF Hydrogen fluoride 1ΣC∞v
147 HF- hydrogen fluoride anion 2ΣC∞v
148 HF+ hydrogen fluoride cation 2ΠC∞v
149 HCl Hydrogen chloride 1ΣC∞v
150 HCl- hydrogen chloride anion 2ΣC∞v
151 HCl+ hydrogen chloride cation 2ΠC∞v
152 HBr hydrogen bromide 1ΣC∞v
153 HBr- hydrogen bromide anion 2ΣC∞v
154 HBr+ hydrogen bromide cation 2ΠC∞v
155 H2Cl+ dihydrogen monochloride cation 1A1C2v
156 H2Br+ protonated hydrogen bromide 2A1C2v
157 Ne Neon atom 1SKh
158 Ne Neon atom   
159 Kr Krypton atom 1SKh
160 Kr+ Krypton cation 2PKh
161 HeLi+ Helium Lithium cation   
162 NeH neon hydrogen 2ΣC∞v
163 ArH+ Argon hydride cation 1ΣC∞v
164 KrH+ Protonated Krypton 1ΣC∞v
165 H2Ar H2 Ar dimer 1ΣC∞v
166 NaLi lithium sodium 1ΣC∞v
167 Na2 Sodium diatomic 1ΣgD∞h
168 Na2- sodium diatomic anion 2ΣuD∞h
169 Na2+ sodium diatomic cation 2ΣgD∞h
170 Be2 Beryllium diatomic 1ΣgD∞h
171 BeMg Beryllium Magnesium 1ΣC∞v
172 LiB Lithium boride 3ΠC∞v
173 LiAl Lithium Aluminum   
174 NaAl Sodium aluminum 1ΣC∞v
175 BeB Beryllium monoboride 2ΠC∞v
176 B2 Boron diatomic 3ΣgD∞h
177 B2 Boron diatomic 1ΣgD∞h
178 B2 Boron diatomic 5ΣuD∞h
179 B2+ Boron diatomic cation 2ΠD∞h
180 BAl Boron Aluminum 3ΣC∞v
181 BGa Boron Gallium 3ΣC∞v
182 AlGa Aluminum Gallium 3ΣC∞v
183 AlGa Aluminum Gallium 1ΣC∞v
184 Ga2 Gallium diatomic 3Piu 
185 HBBH Diborane(2) 3ΣGD∞h
186 B2H4 Diborane(4) D2d 1A1D2d
187 HBHHBH Diborane(4) C2V 1A1C2v
188 B2H6 Diborane 1AgD2h
189 B2H6+ Diborane cation   
190 Al2H6 dialane 1AGD2h
191 Ga2H6 digallane 1AGD2h
192 BeC Beryllium Carbide 3Σ-C∞v
193 BeC Beryllium Carbide   
194 CaC Calcium monocarbide   
195 AlC Aluminum carbide 4ΣC∞v
196 BSi Boron silicide 4ΣC∞v
197 BSi Boron silicide 2ΣC∞v
198 C2 Carbon diatomic 1Σg+D∞h
199 C2 Carbon diatomic 3Σg- 
200 C2+ carbon diatomic cation 4ΣgD∞h
201 SiC silicon monocarbide 3ΣC∞v
202 SiC silicon monocarbide 1ΣC∞v
203 GeC Germanium monocarbide 1ΣC∞v
204 SiGe Silicon Germanium   
205 C2H Ethynyl radical 2ΣC∞v
206 C2H- Ethynyl anion 1ΣC∞v
207 C2H2 Acetylene 1ΣgD∞h
208 C2H2+ acetylene cation 2ΠuD∞h
209 C2H2+ acetylene cation   
210 H2CC- vinylidene anion   
211 HCCH- acetylene anion   
212 HCCH- acetylene anion   
213 Si2H2 disilyne   
214 Si2H2 disilyne   
215 Si2H2 disilyne   
216 Si2H2 disilyne   
217 CH3Li methyl lithium 1A1C3v
218 CH2BH methyleneborane 1A1C2v
219 C2H3 vinyl 2A'Cs
220 C2H3- vinyl anion 1A'Cs
221 C2H3+ vinyl cation 1A1C2V bridging H
222 C2H3+ vinyl cation 1A1C2V HCCH2
223 C2H4 Ethylene 1AgD2h
224 C2H4- Ethylene anion 2AgC2h
225 C2H4+ Ethylene cation 2B3D2
226 Si2H4 Disilene   
227 Si2H4 Disilene   
228 Si2H4 Disilene   
229 CH3BH2 methylborane 1A'Cs
230 C2H5 Ethyl radical 2A'Cs
231 C2H5- Ethyl anion 1A'Cs
232 C2H6 Ethane 1A1gD3d
233 C2H6+ ethane cation 2AgCi
234 Si2H6 disilane 1EuD3d
235 LiN Lithium Nitride 3ΣC∞v
236 LiP Lithium monophosphide   
237 LiP Lithium monophosphide   
238 BeN+ Beryllium mononitride cation 3ΣC∞v
239 BeN+ Beryllium mononitride cation 1ΣC∞v
240 MgN Magnesium Nitride   
241 MgN Magnesium Nitride   
242 BP Boron monophosphide 3ΠC∞v
243 BP Boron monophosphide 1ΣC∞v
244 AlP Aluminum monophosphide 3ΣC∞v
245 AlP Aluminum monophosphide 3ΠC∞v
246 AlP Aluminum monophosphide 1ΣC∞v
247 GaP Gallium monophosphide 3ΣC∞v
248 GaP Gallium monophosphide 1ΣC∞v
249 GaAs Gallium arsenide 3Π 
250 GaAs Gallium arsenide 1Σ 
251 BN boron nitride 3ΠC∞v
252 BN boron nitride 1ΣC∞v
253 CN Cyano radical 2ΣC∞v
254 CN- cyanide anion 1ΣC∞v
255 SiP Silicon monophosphide 2ΠC∞v
256 N2 Nitrogen diatomic 1ΣgD∞h
257 N2 Nitrogen diatomic   
258 N2- nitrogen diatomic anion 2ΠgD∞h
259 N2+ diatomic nitrogen cation 2ΣgD∞h
260 PN Phosphorus mononitride 1ΣC∞v
261 P2 Phosphorus diatomic 1ΣgD∞h
262 HCN Hydrogen cyanide 1ΣC∞v
263 HCN+ hydrogen cyanide cation 2ΠC∞v
264 HNC+ hydrogen isocyanide cation   
265 HCP+ Phosphaethyne cation   
266 NNH+ Dinitrogen monohydride cation 1ΣC∞v
267 LiNH2 lithium amide   
268 HBNH Boranimine 1ΣC∞v
269 H2NN Isodiazene   
270 N2H2 (E)-diazene 1AgC2h
271 N2H2 (Z)-Diazene 1A1C2v
272 N2H2+ trans-diazene cation 2AGC2h
273 CH2NH Methanimine 1A'Cs
274 CH2NH+ Methanimine cation   
275 CHNH2 aminomethylene   
276 CHNH2+ Aminocarbene cation   
277 CH2PH Phosphaethene 1A'Cs
278 BH2NH2 Boranamine   
279 CH2NH2+ methyleneamine cation 1A1C2v
280 N2H4 Hydrazine 1AC2
281 N2H4+ hydrazine cation 2AGC2h
282 CH3NH2 methyl amine 1A'Cs
283 CH3NH2+ methyl amine cation 2A'Cs
284 SiH3NH2 Silane, amino   
285 N2H5+ protonated hydrazine 1A'Cs
286 BH3PH3 borane phosphine   
287 BH3NH3 borane ammonia 1A1C3v
288 CH3NH3 methyl ammonium radical 2A1C3v
289 CH3PH3+ methyl phosphine, protonated 1A1C3v
290 NH3NH3 Ammonia Dimer 1AgC2h
291 NH3NH3 Ammonia Dimer 1A'Cs
292 N2H7+ ammonia ammonium dimer   
293 LiO lithium oxide 2ΣC∞v
294 LiS Lithium monosulfide 2ΠC∞v
295 LiS+ Lithium sulfide cation 3ΣC∞v
296 NaO sodium monoxide 2ΣC∞v
297 NaS Sodium sulfide 2ΠC∞v
298 LiSe Lithium monoselenide   
299 CaO Calcium monoxide 1ΣC∞v
300 CaS Calcium sulfide 1ΣC∞v
301 BO boron monoxide 2ΣC∞v
302 ScO Scandium monoxide 2ΣC∞v
303 GaO Gallium monoxide 2ΣC∞v
304 GaS Gallium monosulfide   
305 CO Carbon monoxide 1ΣC∞v
306 CO- carbon monoxide anion 2ΠC∞v
307 CO+ carbon monoxide cation 2ΣC∞v
308 SiO Silicon monoxide 1ΣC∞v
309 SiS silicon monosulfide 1ΣC∞v
310 TiO Titanium monoxide 3ΔC∞v
311 CSe Carbon monoselenide 1ΣC∞v
312 GeO Germanium monoxide 1ΣC∞v
313 GeO+ Germanium monoxide cation 2ΣC∞v
314 GeS Germanium monosulfide 1ΣC∞v
315 SiSe Silicon Monoselenide   
316 SiSe+ Silicon Monoselenide cation   
317 GeSe Germanium monoselenide   
318 NO Nitric oxide 2ΠC∞v
319 NO- nitric oxide anion 3ΣC∞v
320 NO+ nitric oxide cation 1ΣC∞v
321 NS Mononitrogen monosulfide 2ΠC∞v
322 PO Phosphorus monoxide 2ΠC∞v
323 PS phosphorus sulfide 2ΣC∞v
324 VO Vanadium monoxide 4Σ- 
325 NSe Nitrogen monoselenide 2ΠC∞v
326 AsS Arsenic monosulfide 2ΠC∞v
327 PSe Phosphorus monoselenide 2ΠC∞v
328 AsSe Arsenic monoselenide 2ΠC∞v
329 O2 Oxygen diatomic 3ΣgD∞h
330 O2- oxygen diatomic anion 2ΠD∞h
331 O2-- dioxygen dianion   
332 O2+ diatomic oxygen cation 2ΠgD∞h
333 SO Sulfur monoxide 3ΣC∞v
334 SO Sulfur monoxide 1ΣC∞v
335 SO+ sulfur monoxide cation 2ΠC∞v
336 S2 Sulfur diatomic 3ΣgD∞h
337 SeO Selenium monoxide 3ΣC∞v
338 Se2 Selenium diatomic 3ΣgD∞h
339 LiOH lithium hydroxide 1ΣC∞v
340 BeOH beryllium monohydroxide 2A'Cs
341 BeOH beryllium monohydroxide 2ΣC∞v
342 HBO Boron hydride oxide 1ΣC∞v
343 HBS hydrogen boron sulfide 1ΣC∞v
344 COH Hydroxymethylidyne   
345 COH+ Carbon Monoxide, protonated 1ΣC∞v
346 HCO Formyl radical 2A'Cs
347 HCO- formyl anion 1A'Cs
348 HCO+ Formyl cation 1ΣC∞v
349 HNO Nitrosyl hydride 1A'Cs
350 HNO+ Nitrosyl hydride cation 2A'Cs
351 NOH Hydroxyimidogen 3A"Cs
352 NOH+ O-protonated nitric oxide 2A'Cs
353 HO2 Hydroperoxy radical 2A"Cs
354 HO2+ Hydroperoxy cation 3A"Cs
355 HSO+ Sulfur Monoxide, S-protonated   
356 SOH Sulfur Hydroxide   
357 SOH+ Sulfur Monoxide, protonated   
358 H2CO Formaldehyde 1A1C2v
359 H2CO- formaldehyde anion 2A'Cs
360 H2CO- formaldehyde anion   
361 H2CO+ formaldehyde cation 2B2C2v
362 H2CS Thioformaldehyde 1A1C2v
363 H2CS- thioformaldehyde anion   
364 H2CS- thioformaldehyde anion   
365 H2CS+ thioformaldehyde cation 2B2C2v
366 H2CSe Selenoformaldehyde   
367 H2NO nitroxide 2B1C2v
368 H2NO nitroxide 2A'Cs
369 H2O2 Hydrogen peroxide 1AC2
370 H2O2 Hydrogen peroxide 1AgC2h
371 H2OO water oxide   
372 HOSH hydrogen thioperoxide   
373 H2S2 Disulfane 1AC2
374 H2S2+ hydrogen disulfide cation 2BgC2h
375 H2Se2 hydrogen diselenide   
376 CH2OH Hydroxymethyl radical 2AC1
377 CH2OH+ hydroxymethyl cation 1A'Cs
378 CH3O- methoxy anion 1A1C3v
379 CH3O+ Methoxy cation 3A1C3v
380 H2CSH+ Thioformaldehyde, protonated 1A'Cs
381 NH2OH hydroxylamine 1A'Cs
382 NH2OH+ Hydroxylamine cation   
383 NH2SH Thiohydroxylamine   
384 NH2SH Thiohydroxylamine   
385 NH3S sulfidoazane   
386 CH3OH Methyl alcohol 1A'Cs
387 CH3OH- Methyl alcohol anion 2A'Cs
388 CH3OH- Methyl alcohol anion 2A'CS eclipsed
389 CH3OH+ Methyl alcohol cation 2A"Cs
390 CH3SH Methanethiol 1A'Cs
391 CH3SH+ Methanethiol cation 2A"Cs
392 SiH3OH silanol   
393 NH2OH2+ protonated hydroxylamine   
394 NH3OH+ N-protonated hydroxylamine   
395 H2OH2O water dimer 1A'Cs
396 CH3SH2+ protonated methylsulfide 1A'Cs
397 H5O2+ Dihydroxonium ion 1AC2
398 LiF lithium fluoride 1ΣC∞v
399 LiCl lithium chloride 1ΣC∞v
400 NaF sodium fluoride 1ΣC∞v
401 NaF+ sodium fluoride cation 2ΣC∞v
402 NaCl Sodium Chloride 1ΣC∞v
403 LiBr Lithium Bromide 1ΣC∞v
404 LiF+ lithium fluoride cation 2ΠC∞v
405 MgF+ magnesium fluoride cation 1ΣC∞v
406 TiCl Titanium Monochloride 4ΣC∞v
407 ZnF Zinc monofluoride 2ΣC∞v
408 CaBr Calcium monobromide   
409 BF Boron monofluoride 1ΣC∞v
410 AlF Aluminum monofluoride 1Σ+C∞v
411 AlCl Aluminum monochloride 1ΣC∞v
412 ScF Scandium monofluoride 1ΣC∞v
413 GaF Gallium monofluoride 1ΣC∞v
414 GaF+ Gallium monofluoride cation 2ΣC∞v
415 AlBr Aluminum monobromide   
416 GaCl Gallium monochloride 1ΣGC∞v
417 GaCl+ Gallium monochloride cation 2ΣC∞v
418 GaBr Gallium monobromide   
419 CF Fluoromethylidyne 2ΠC∞v
420 SiF silicon monofluoride 2ΠC∞v
421 SiF+ silicon monofluoride cation 1ΣC∞v
422 SiCl Clorosilylidyne 2ΠC∞v
423 CBr Carbon monobromide 2ΠC∞v
424 GeF Germanium monofluoride 2ΠC∞v
425 GeF+ Germanium monofluoride cation 1ΣC∞v
426 GeCl Germanium monochloride 2ΠC∞v
427 GeCl+ Germanium monochloride cation   
428 SiBr Silicon monobromide 2ΠC∞v
429 SiBr+ Silicon monobromide cation   
430 NCl nitrogen monochloride 3ΣC∞v
431 AsF Arsenic monofluoride 3ΣC∞v
432 AsCl Arsenic monochloride 3ΣC∞v
433 PBr Phosphorus monobromide   
434 FO Oxygen monofluoride 2ΠC∞v
435 ClO Monochlorine monoxide 2ΠC∞v
436 ClO+ chlorine monoxide cation 3ΣC∞v
437 SF Monosulfur monofluoride 2ΠC∞v
438 SF+ sulfur monofluoride cation 3ΣC∞v
439 SCl sulfur monochloride 2ΠC∞v
440 SCl+ sulfur monochloride cation 3ΣgC∞v
441 BrO Bromine monoxide 2ΠC∞v
442 BrO+ Bromine monoxide cation   
443 SeF Selenium monofluoride 2ΠC∞v
444 SBr Sulfur monobromide radical   
445 SBr+ Sulfur monobromide cation   
446 SeCl Selenium monochloride 2ΠC∞v
447 SeBr Selenium monobromide   
448 BrCl Bromine monochloride 1ΣC∞v
449 F2 Fluorine diatomic 1ΣgD∞h
450 F2- flourine diatomic anion 2ΣuD∞h
451 F2+ flourine diatomic cation 2ΠgD∞h
452 ClF Chlorine monofluoride 1Σ+C∞v
453 ClF+ clorine monofluoride cation 2ΠC∞v
454 Cl2 Chlorine diatomic 1ΣgD∞h
455 Cl2- chlorine diatomic anion 2ΣuD∞h
456 Cl2+ chlorine diatomic cation 2ΠgD∞h
457 BrF Bromine monofluoride 1ΣC∞v
458 Br2 Bromine diatomic 1ΣgD∞h
459 Br2- bromine diatomic anion 2ΣuD∞h
460 Br2+ bromine diatomic cation 2ΠgD∞h
461 HCF Fluoromethylene 1A'Cs
462 HCF Fluoromethylene 3A"Cs
463 HSiF fluorosilylene   
464 HSiCl Chlorosilylene   
465 HSiBr monobromosilylene   
466 HOF Hypofluorous acid 1A'Cs
467 HOCl hypochlorous acid 1A'Cs
468 HOCl+ hypochlorous acid cation   
469 HOBr Hypobromous acid 1A'Cs
470 F2H+ Fluorine, protonated 1A'Cs
471 ClFH+ Chlorine fluoride, F-protonated   
472 FClH+ Chlorine fluoride, Cl-protonated   
473 Cl2H+ Chlorine, protonated 1A'Cs
474 CH2Br bromomethyl radical   
475 CH2F fluoromethyl radical 2ACs
476 CH2F+ fluoromethyl cation   
477 CH2Cl+ chloromethyl cation   
478 CH2Cl chloromethyl radical 2A'Cs
479 CH2Cl chloromethyl radical 2B1C2v
480 NH2Cl chloramine 1A'Cs
481 CH3F+ methyl fluoride cation   
482 CD3F methylfluoride-d3 1A1C3v
483 CH3F Methyl fluoride 1A1C3v
484 CH3Cl Methyl chloride 1A1C3v
485 CH3Cl+ Methyl chloride cation   
486 SiH3F monofluorosilane 1A1C3v
487 SiH3Cl chlorosilane 1A1C1
488 CH3Br methyl bromide 1A1C3v
489 GeH3F monofluorogermane   
490 GeH3Cl monochlorogermane   
491 SiH3Br bromosilane 1A1C3v
492 NH3Cl+ protonated monochloroammonia   
493 CH3ClH+ methyl chloride, protonated   
494 NH4Cl Ammonium chloride   
495 LiNe+ Lithium Neon cation   
496 Ne2+ Neon diatomic cation 2ΣuD∞h
497 Ar2 Argon diatomic 1SgD∞h
498 Ar2+ Argon diatomic cation 2ΣuD∞h
499 Li3 Lithium trimer 2B2C2v
500 Li3+ Lithium trimer cation 1A1'D3h
501 C3 carbon trimer 1ΣgD∞h
502 C3 carbon trimer 1A1C2v
503 SiC2 Silicon dicarbide   
504 C3H3 cyclopropenyl radical 2A'Cs
505 C3H4 cyclopropene 1A1C2v
506 CH2CCH2 allene 1A1D2d
507 CH3CCH propyne 1A'C3v
508 C3H5 Allyl radical 2A2C2v
509 C3H5 Allyl radical 2A"Cs
510 C3H6 Cyclopropane 1A1'D3h
511 CH2CHCH3 Propene 1A'Cs
512 C3H7 n-Propyl radical 2A"C1
513 C3H7+ cyclopropane, protonated   
514 CH3CHCH3 Isopropyl radical 2AC2
515 CH3CHCH3+ Isopropyl cation 1AC2
516 C3H8 Propane 1A1C2v
517 Si3H8 trisilane   
518 LiCN lithium cyanide 1ΣC*V LiCN
519 LiCN lithium cyanide 1A'Cs
520 LiCN lithium cyanide 1ΣC*V LiNC
521 NaCN Sodium Cyanide 1ΣC∞v
522 NaCN Sodium Cyanide 1ACs
523 NaCN Sodium Cyanide 1ΣC∞v
524 ZnCN Zinc monocyanide 2ΣC∞v
525 ZnNC Zinc isocyanide 2ΣC∞v
526 AlCN Aluminum monocyanide   
527 AlNC Aluminum isocyanide   
528 CNN Diazocarbene   
529 N3 azide radical 2ΠgD∞h
530 N3+ azide cation 3ΣgD∞h
531 N3+ azide cation 3ΣC∞v
532 HCCN cyanomethylene 3A"Cs
533 HCCN cyanomethylene 3ΣC∞v
534 HCCN cyanomethylene   
535 HN3 hydrogen azide 1A'Cs
536 HN3+ Hydrazoic acid cation   
537 HNCNH diiminomethane 1AC2
538 NH2CN cyanamide 1A1C2v
539 HNNNH+ 1,2-Triazadienium   
540 NH2NN+ hydrazoic acid, protonated   
541 CH3CN Acetonitrile 1A1C3v
542 CH3CN- acetonitrile anion 2EC3v
543 CH3CN- acetonitrile anion 2A'Cs
544 CHNCH2 2H-Azirine   
545 CHNHCH 1H-Azirine   
546 H2CCNH Ethenimine   
547 H2CNCH methyleneaminomethylene   
548 HCCNH2 Ethynamine   
549 HCNCH2+ 2H-Azirine cation   
550 HNCNH2+ diiminomethane, protonated 1A'Cs
551 NCNH3+ Cyanamide, protonated 1A1C3v
552 NH2CNH+ cyanamide, cn protonated   
553 NH3CN+ cyanamide, amine protonated   
554 CH2CHNH vinylazine 2A"CS cis
555 CH2CHNH vinylazine 2A"CS trans
556 C2H5NH+ Protonated Aziridine 1A1C2v
557 C2H6N+ aziridine, protonated 1A1C2v
558 CH3CH2NH2 Ethylamine   
559 CH3PHCH3 dimethylphosphine 1A'Cs
560 (CH3)2NH2+ dimethylammonium cation 1A1C2v
561 CH3CH2NH3+ ethylamine, protonated 1A'Cs
562 Li2O dilithium oxide 1ΣgD∞h
563 Li2S dilithium sulfide 1ΣGD∞h
564 Li2S dilithium sulfide 1A1C2v
565 Na2O disodium monoxide 1ΣgLinear
566 Na2O disodium monoxide 1A1C2v
567 Na2S Sodium sulfide   
568 Na2S Sodium sulfide   
569 LiO2 Lithium dioxide   
570 NaO2 Sodium superoxide   
571 CCO Dicarbon monoxide 3ΣC∞v
572 CCO Dicarbon monoxide 1ΠC∞v
573 NCO isocyanato radical 2ΠC∞v
574 N2O Nitrous oxide 1ΣC∞v
575 N2O- Nitrous oxide anion 2A'Cs
576 CO2 Carbon dioxide 1ΣgD∞h
577 CO2+ Carbon dioxide cation 2ΠC∞v
578 OCS Carbonyl sulfide 1ΣC∞v
579 CS2 Carbon disulfide 1ΣgD∞h
580 CS2- Carbon disulfide anion 2A1C2v
581 TiO2 Titanium dioxide 1A1C2v
582 SiS2 Silicon disulfide 1ΣGD∞h
583 GeO2 Germanium dioxide 1ΣgD∞h
584 OCSe Carbonyl selenide 1ΣC∞v
585 SCSe Carbon sulfide selenide   
586 CSe2 Carbon diselenide 1A1D∞h
587 NO2 Nitrogen dioxide 2A1C2v
588 NO2+ Nitrogen dioxide cation 1ΣGD∞h
589 NSO sulfinyl amidogen   
590 SNO Nitrogen oxide sulfide   
591 O3 Ozone 1A1Cs
592 SO2 Sulfur dioxide 1A1C2v
593 SSO Disulfur monoxide 1A'Cs
594 S3 Sulfur trimer 1A1C2v
595 S3 Sulfur trimer   
596 S3+ Sulfur trimer cation 2B2C2v
597 SeO2 Selenium dioxide 1A1C2v
598 SeO2+ Selenium dioxide cation 2A1C2v
599 HCCO ketenyl radical 2ΠC∞v
600 HCCO ketenyl radical 2A"Cs
601 HCNO fulminic acid 1ΣC∞v
602 HCNO fulminic acid 1A'Cs
603 HNCS Isothiocyanic acid   
604 HSCN thiocyanic acid 1A'Cs
605 HNNO+ Nitrous oxide, N-protonated 1A'Cs
606 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
607 HOCO Hydrocarboxyl radical 1A'cis
608 HOCO Hydrocarboxyl radical 1A'trans
609 O3H+ protonated ozone 1A'Cs
610 O3H+ protonated ozone   
611 SO2H+ protonated sulfur dioxide 1A'Cs
612 C2H2O Oxirene 1A1C2v
613 CH2CO Ketene 1A1C2v
614 CH2CS Thioketene   
615 Be(OH)2 Beryllium hydroxide   
616 Be(OH)2 Beryllium hydroxide   
617 NH2NO Nitrosamide 1AC1
618 H2COO Dioxymethyl radical 2A'Cs
619 H2COO+ dioxymethyl cation 2A'Cs
620 HCOOH Formic acid 1A'Cs
621 HCOOH Formic acid   
622 HSSSH trisulfane 1A'Cs
623 CH2BOH hydroxy(methylene)borane 1A'Cs
624 BH3CO Borane carbonyl 1A1C3v
625 CH3BO Borane, methyloxo- 1A1C3v
626 CH2COH+ ketene, protonated   
627 CH2NOH formaldoxime 1A'Cs
628 CH3NO nitrosomethane 1A'Cs
629 CHONH2 formamide 1A'Planar
630 CHONH2 formamide 1ANon-Planar
631 CNOH3 1,2-oxaziridine 1AC1
632 HOCHNH hydroxymethylimine 1A'CS H all up
633 HOCHNH hydroxymethylimine 1A'CS CH up
634 CHSNH2 thioformamide   
635 NHCHSH Methanimidothioic acid   
636 C2H4O Ethylene oxide 1A1C2v
637 C2H4O+ ethylene oxide cation   
638 CH3CHO Acetaldehyde 1A'Cs
639 CH3CHO+ acetaldehyde cation   
640 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
641 C2H4S Thiirane 1A1C2v
642 CH2CHSH Ethenethiol   
643 CH3CHS Thioacetaldehyde 1A'C1
644 NH2CHOH+ Formamide, O-protonated   
645 CH3SSH Hydrogen methyl disulfide   
646 HSCH2SH Methanedithiol   
647 C2H4OH+ ethylene oxide, protonated 1A'Cs
648 CH3CHOH 1-hydroxy-ethyl radical 2AC1
649 CH3CHOH+ acetaldehyde, protonated 1A'Cs
650 NH2CH2OH aminomethanol   
651 CH3CH2OH Ethanol 1A'Cs
652 CH3OCH3 Dimethyl ether 1A1C2v
653 CH3CH2SH ethanethiol 1A'Cs
654 CH3CH2SH ethanethiol 1AC1
655 CH3SCH3 Dimethyl sulfide 1A1C2v
656 CH3SCH3+ dimethyl sulfide cation   
657 CH3SeCH3 dimethylselenide 1A1C2v
658 CuF2 Copper difluoride 2ΠgD∞h
659 CNF iso cyanogen fluoride 1ΣC∞v
660 BrCN Cyanogen bromide 1ΣC∞v
661 FBO Boron monofluoride monoxide   
662 BeBr2 Beryllium bromide   
663 CaBr2 Calcium dibromide   
664 FCO Carbonyl fluoride 2A'Cs
665 FCO+ Carbonyl fluoride cation 1ΣC∞v
666 ClCO carbonyl monochloride 2A'Cs
667 BF2 Boron difluoride radical 2A1C2v
668 FNO Nitrosyl fluoride 1A'Cs
669 ClNO Nitrosyl chloride 1A'Cs
670 FNS Thionitrosyl fluoride 1A'Cs
671 FSN Thiazyl fluoride 1A'Cs
672 OPCl Phosphorus oxychloride   
673 CF2 Difluoromethylene 1A1D∞h
674 CFCl chlorofluoromethylene 1A'Cs
675 SiF2 Silicon difluoride 1A1C2v
676 SiF2+ Silicon difluoride cation 2A1C2v
677 GeCl2 Germanium dichloride 1A1C2v
678 CBr2 dibromomethylene 1A1C2v
679 CBr2 dibromomethylene 3B1C2v
680 FOO+ Fluorine dioxide cation   
681 OClO Chlorine dioxide 2B1D∞h
682 OClO- Chlorine dioxide anion 1A'Cs
683 ClSO Sulfur chloride oxide 2A"Cs
684 BrOO Bromine dioxide   
685 OBrO Bromine dioxide radical 2B1C2v
686 PF2 Phosphorus difluoride   
687 PF2+ Phosphorus difluoride cation   
688 FClO chlorosyl fluoride 1A'Cs
689 ClOF Chlorine hypofluorite 1A'Cs
690 SF2 sulfur difluoride 1A1C2v
691 SeF2 Selenium difluoride   
692 SeCl2 Selenium Dichloride   
693 SBr2 Sulfur dibromide   
694 SeBr2 Selenium dibromide   
695 Br3- tribromide anion   
696 SFCl Sulfur chloride fluoride   
697 HCCF Fluoroacetylene 1ΣC∞v
698 HCCCl Chloroacetylene 1ΣC∞v
699 HCCBr bromoacetylene 1ΣC∞v
700 HFCO+ formyl fluoride cation 2A'Cs
701 CHCl2 dichloromethyl radical 2B1C2v
702 CHCl2 dichloromethyl radical 2A'Cs
703 CHF2 difluoromethyl radical 2ACs
704 CHF2+ difluoromethyl cation   
705 CHFCl Chlorofluoromethyl radical   
706 CHFCl+ Chlorofluoromethyl cation   
707 CHCl2+ dichloromethyl cation   
708 CHBr2 dibromomethyl radical   
709 NHF2 difluoramine   
710 NHCl2 dichloroamine   
711 CH2F2 Methane, difluoro- 1A1C2v
712 SiH2F2 difluorosilane   
713 CH2Cl2 Methylene chloride 1A1C2v
714 CH2BrF Methane, bromofluoro- 1A'Cs
715 CH2BrCl Methane, bromochloro- 1A'Cs
716 CH2Br2 dibromomethane 1A1C2v
717 SiH2Cl2 dichlorosilane 1A1C2v
718 CH3MgBr Methyl Magnesium Bromide   
719 CH2CHF Ethene, fluoro- 1A'Cs
720 CH2FOH fluoromethanol   
721 CH2CH2Cl 2-chloroethyl radical 2A'Cs
722 CHClCH3 1-chloroethyl radical 2AC1
723 C2H5Br Ethyl bromide 1A'Cs
724 B4H10 Tetraborane(10) 1A1C2v
725 C4 Carbon tetramer 3ΣgD∞h
726 C4 Carbon tetramer   
727 C4H2 Diacetylene 1ΣgD∞h
728 C4H2+ diacetlyene cation 2ΠgD∞h
729 C4H4 Tetrahedrane   
730 C4H6 1-Methylcyclopropene 1AC1
731 CHCCH2CH3 1-Butyne 1A'Cs
732 CH3CHCHCH2 methylallyl radical 2A"Cs
733 C4H8 methylcyclopropane 1A'Cs
734 CH2CHCH2CH3 1-Butene 1AC1
735 CH3CH2CH2CH3 Butane 1AgAnti
736 CH3CH2CH2CH3 Butane 1AGauche
737 Li3N trilithium nitride 1A'D3h
738 Li3N trilithium nitride 1A1C3v
739 C2N2 Cyanogen 1ΣgD∞h
740 As4 Arsenic tetramer 1A1Td
741 HCCCN+ Cyanoacetylene cation 2ΠC∞v
742 H2CNCN cyanamide, methylene   
743 HNCCNH Ethenediimine   
744 C3H3N+ acrylonitrile cation 2A"Cs
745 CH3N3 methyl azide 1A'Cs
746 NH2CCNH2 Diaminoacetylene 1AC2
747 NH2CH2CN Aminoacetonitrile 1A'Cs
748 CH3NHN2+ methyl azide, protonated 1AC1
749 C2H5CN ethyl cyanide 1A'Cs
750 C4H6 Bicyclo[1.1.0]butane 1A1C2v
751 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
752 H2NCHCHNH2 diaminoethylene   
753 CH7N3 triaminomethane   
754 C4H8 cyclobutane 1A1D2d
755 NH2CH2CH2CH3 1-Propanamine 1A'Cs
756 P(CH3)3 trimethylphosphine 1A1C3v
757 N(SiH3)3 trisilylamine   
758 (CH3)3NH+ protonated trimethyl amine   
759 C3H7NH3+ n-propylamine, protonated 1A'Cs
760 C3O Tricarbon monoxide 1ΣC∞v
761 ONNO NO dimer 1Agtrans C2H
762 ONNO NO dimer 1A1cis C2V
763 S2N2 Disulfur dinitride 1AGD2h
764 CS3-- Carbonotrithioate   
765 NO3- nitrate anion 1A1'D3h
766 SO3 Sulfur trioxide 1A1'D3h
767 SO3-- Sulfate dianion   
768 S4 Sulfur tetramer   
769 S4 Sulfur tetramer   
770 S4 Sulfur tetramer   
771 HNO3 Nitric acid 1A'Cs
772 NH2NO2 nitramide 1A'Cs
773 C3H2O Propadienal   
774 C3H2O Propadienal   
775 C2H2O2 Ethanedial 1AgC2h
776 H2SO3 Sulfurous acid 1A'Cs
777 C2H3NO Nitrosoethylene   
778 CH3NCO methylisocyante   
779 HOCH2CN cyanomethanol   
780 CH3NO2 Methane, nitro- 1A'Cs
781 NH2COOH Carbamic acid 1A'Cs
782 NH2COOH Carbamic acid 1AC1
783 H3AlO3 Aluminum hydroxide   
784 CH2CHCHO Acrolein 1A'Cs
785 CH2CHCHO Acrolein   
786 NH2CONH2 Urea 1A1C2v
787 NH2COOH2+ Carbamic acid, O-protonated 1AC1
788 NH3COOH+ protonated Carbamic acid 1A'Cs
789 CH3COCH2 Acetonyl radical 2A"Cs
790 CH2C(OH)NH2 1-amino vinyl alchohol   
791 CH3C(OH)=NH Ethaninidic acid   
792 CH3CHNOH Acetaldoxime 1A'CS cis
793 HCONHCH3 N-methylformamide 1A'CS cis
794 HCONHCH3 N-methylformamide 1A'CS trans
795 CH3CSNH2 Ethanethioamide   
796 CH5N2O+ urea, N-protonated 1A'Cs
797 H2NCOHNH2+ urea, protonated 1A'Cs
798 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
799 C3H5OH Cyclopropanol 1AC1
800 C3H6O 2-Propen-1-ol 1AC1
801 C3H6O Acetone enol 1A'Cs
802 C3H6O Oxetane 1A1C2v
803 C3H6O Oxetane 1A'Cs
804 CH3CH2CHO Propanal 1A'Cs
805 CH3COCH3 Acetone 1A1C2v
806 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
807 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
808 C3H7OH 1-Propanol   
809 CH3OC2H5 Ethane, methoxy- 1A'Cs
810 Li2F2 Lithium fluoride dimer   
811 FNO2 Nitryl fluoride 1A1C2v
812 FONO Nitrosyl hypofluorite 1A'CS cis
813 ClONO chlorine nitrite 1A'CS cis
814 CF2O Carbonic difluoride 1A1C2v
815 CF2O+ Carbonic difluoride cation   
816 BF3+ boron trifluoride cation 2B2C2v
817 BF3+ boron trifluoride cation   
818 BClF2 Chlorodifluoroborane   
819 ScF3 Scandium trifluoride 1A1'D3h
820 BCl3 Borane, trichloro- 1A1'D3h
821 BCl3+ Boron Trichloride cation   
822 GaF3 Gallium trifluoride 1A1'D3h
823 GaCl3 Gallium trichloride 1A1'D3h
824 CF3- Trifluoromethyl anion 1A1C3v
825 CF3+ Trifluoromethyl cation 1A1'D3h
826 CF2Cl difluorochloromethyl radical   
827 SiF3 Silicon trifluoride radical 2A1C3v
828 SiF3+ Silicon trifluoride cation 1A1'D3h
829 CFCl2 dichlorofluoromethyl radical   
830 CBr3 tribromomethyl radical   
831 ClO2F Chloryl fluoride 1A'Cs
832 ClOOCl Dichlorine dioxide 1AC2
833 SSCl2 Thiothionyl chloride   
834 NF3 Nitrogen trifluoride 1A1C3v
835 NCl3 nitrogen trichloride 1A1C3v
836 AsCl3 Arsenous trichloride 1A1C3v
837 NBr3 Nitrogen Tribromide 1A1C3v
838 ClF3 Chlorine trifluoride 1A1'D3h
839 ClF3 Chlorine trifluoride 1A1C2v
840 HClO3 Chloric Acid 1A'Cs
841 HClO3 Chloric Acid 1AC1
842 CHF3 Methane, trifluoro- 1A1C3v
843 SiHF3 trifluorosilane   
844 CHBrF2 Methane, bromodifluoro- 1A'Cs
845 CHFClBr fluorochlorobromomethane 1AC1
846 CHBrCl2 Methane, bromodichloro- 1A'Cs
847 CHBr2F dibromofluoromethane   
848 NF3H+ protonated nitrogen trifluoride 1A1C3v
849 AsF3H+ Arsenic trifluoride, protonated   
850 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
851 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
852 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
853 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
854 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
855 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
856 C2H4F2 1,2-difluoroethane 1AgC2H anti
857 C2H4F2 1,2-difluoroethane 1AC2 gauche
858 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
859 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
860 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
861 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
862 CH2BrCH2Cl 1-bromo-2-chloroethane   
863 CH2BrCH2Cl 1-bromo-2-chloroethane   
864 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
865 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
866 CH2CHCH2F Allyl Fluoride   
867 CH2CHCH2F Allyl Fluoride   
868 CH3CHCHF trans-1-Fluoro-1-propene   
869 CH2FCH2OH 2-fluoroethanol   
870 CH2ClCH2OH 2-Chloroethanol 1A'Cs
871 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
872 CH2FCH2CH3 1-Fluoropropane 1A'Cs
873 CH2FCH2CH3 1-Fluoropropane   
874 CH3CHFCH3 2-Fluoropropane 1A'Cs
875 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
876 B5H9 pentaborane9   
877 C5H4 pentatetraene   
878 C5H6 Propellane 1A1D3h
879 C5H8 Bicyclo[1.1.1]pentane   
880 C5H8 Ethenylcyclopropane 1A'Cs
881 CH2N4 1H-Tetrazole 1A'Cs
882 C3H3N2 imidazolyl radical 2B1C2v
883 C3H3N2- imidizolyl anion 1A1C2v
884 C4H4N pyrrolide radical 2A2C2v
885 C4H4N- pyrrolide anion 1A1C2v
886 C3H4N2 1H-Imidazole 1A'Cs
887 C3H4N2 2H-Imidazole 1A1C2v
888 C3H4N2 4H-Imidazole 1A'Cs
889 C4H5N Pyrrole 1A1C2v
890 C4H6N+ pyrrole, alpha-protonated 1A'Cs
891 C4H6N+ pyrrole, beta-protonated 1A'Cs
892 C4H6N+ pyrrole, protonated 1A1C2v
893 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
894 CH3CH2CH2CN Butanenitrile 1A'Cs
895 NH(C2H5)2 diethylamine 1A'Cs
896 C3O2 Carbon suboxide 1ΣGD∞h
897 B2O3 diboron trioxide   
898 B2O3 diboron trioxide   
899 MgCO3 Magnesium Carbonate 1A1C2v
900 BeCO3 Beryllium Carbonate 1A1C2v
901 HSO4- bisulfate anion 1A'Cs
902 CHOOCHO diformyl ether   
903 C3H3NO Isoxazole 1A'Cs
904 C3H3NO Oxazole 1A'Cs
905 C3H3NS Thiazole   
906 C4H4O Furan 1A1C2
907 CH3COCCH 3-butyn-2-one 1A'Cs
908 C4H4Se selenophene   
909 CH3OCH2CN Methoxyacetonitrile 1A'Cs
910 CH3OCH2CN Methoxyacetonitrile 1AC1
911 CH3SO2NH2 methanesulfonamide 1A'Cs
912 CH2CHSCHCH2 Divinyl sulfide   
913 CH3CH2COOH Propanoic Acid 1A'Cs
914 HCOOC2H5 Ethyl formate 1A'Cs
915 C2H6O2S Dimethyl sulfone 1A1C2v
916 C4H8S Thiophene, tetrahydro- 1AC1
917 C4H10O 1-Butanol 1A'Cs
918 C4H10O Ethoxy ethane 1A1C2v
919 C4H10O Methyl propyl ether 1AC1
920 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
921 C4H9SH 1-Butanethiol   
922 BrONO2 Bromine nitrate 1A'Cs
923 CF3Cl Methane, chlorotrifluoro- 1A1C3v
924 CF2Cl2 difluorodichloromethane 1A1C2v
925 TiF4 Titanium tetrafluoride 1A1Td
926 CF3Br Bromotrifluoromethane 1A1C3v
927 GeF4 Germanium tetrafluoride 1A1Td
928 CCl4 Carbon tetrachloride 1A1Td
929 CBrCl2F bromodichlorofluoromethane   
930 CBr2F2 Methane, dibromodifluoro- 1A'C2v
931 CBr2ClF dibromochlorofluoromethane   
932 CBr2Cl2 dibromodichloromethane 1A1C2v
933 CFBr3 fluorotribromomethane 1A1C3v
934 CBr3Cl tribromochloromethane 1A1C3v
935 CBr4 Carbon tetrabromide 1A1Td
936 SiBr4 Silicon tetrabromide 1A1Td
937 GeBr4 Germanium tetrabromide   
938 ClOF3 Chlorine trifluoride oxide 1A'Cs
939 SF4 Sulfur tetrafluoride 1A1C2v
940 SeF4 Selenium tetrafluoride   
941 SCl4 Sulfur tetrachloride   
942 CH2ClCCCl 1,3-dichloropropyne   
943 CHCl2CCH 3,3-dichloropropyne   
944 CHCl2CHO dichloroacetaldehyde   
945 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
946 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
947 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
948 SiH3CCl3 (trichloromethyl)silane 1A1C3v
949 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
950 CH2FCH2CH2F 1,3-difluoropropane   
951 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
952 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
953 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
954 C2H2N2O Furazan   
955 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
956 NH3BF3 Amminetrifluoroboron 1A1C3v
957 C6H2 hexatriyne 1ΣgD∞h
958 C6H6 Prismane   
959 C6H6 1,2,4,5-Hexatetraene 1AgC2h
960 C6H6 Benzene 1A1gD6h
961 C6H6 Benzvalene 1A1C2v
962 C6H6 Dewar Benzene   
963 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
964 C6H6 Trimethylenecycopropane 1A'D3h
965 C6H7+ benzene, protonated 1A1C2v
966 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
967 C6H10 1,5-Hexadiene 1AgC2
968 C6H10 3-Hexyne 1A1C2v
969 C6H12 (E)-hex-3-ene 1AGCi
970 C6H12 (Z)-hex-3-ene 1AC2
971 C6H12 2,3-dimethylbut-1-ene 1A'C2
972 C6H12 hex-1-ene 1A'Cs
973 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
974 C4H2N2 Fumaronitrile 1AgC2h
975 C5H6N+ Pyridinium 1A1C2v
976 MgSO4 Magnesium Sulfate 1A1C2v
977 C3H2O3 vinylene carbonate   
978 C2H2O4 Oxalic Acid 1AgC2h
979 C2H4N2S2 Ethanedithioamide 1AGC2h
980 C2H4CO3 Ethylene carbonate 1A1C2v
981 C2H4CO3 Ethylene carbonate 1AC2
982 C2H4O4 Formic acid dimer 1AGC2h
983 C2H5NO3 Nitric acid, ethyl ester 1A'C1
984 C5H6O 2H-Pyran   
985 C5H6O Pentadienal   
986 C4H6O2 γ–Butyrolactone 1AC1
987 C3H6O3 1,3,5-Trioxane 1A1C1
988 C3H6S3 1,3,5-Trithiane 1A1C3v
989 C5H8O Cyclopentanone 1AC2
990 C5H8O Methyl cyclopropyl ketone 1A'Cs
991 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
992 C4H8O2 Ethyl acetate 1A'Cs
993 C5H10O 2-methylbutyraldehyde 1AC1
994 C5H10O 3-Pentanone 1A1C2v
995 C4F2 difluorobutadiyne   
996 ClCOClCO Oxalyl chloride 1AGC2h
997 B2Cl4 Diboron tetrachloride 1A1D2
998 C2ClF3 Ethene, chlorotrifluoro-   
999 CF2CCl2 difluorodichloroethylene 1A1C2v
1000 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1001 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1002 C2Br4 tetrabromoethene   
1003 CF3OF Trifluoromethylhypofluorite 1A'Cs
1004 SiF5- silicon pentafluoride anion   
1005 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1006 PF5 Phosphorus pentafluoride 1A1'D3h
1007 SF5+ pentafluoro sulfur cation 1A1'D3h
1008 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1009 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1010 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1011 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1012 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1013 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1014 CF3COOH trifluoroacetic acid 1A'Cs
1015 C4H3ClO Furan, 2-chloro 1A'Cs
1016 C4H3ClO Furan,3-chloro 1A'Cs
1017 C4H8O2 Butanoic acid 1AC1
1018 C7H7 cycloheptatrienyl radical 2A2C2v
1019 C7H7+ cycloheptatrienyl cation 1A1'D7h
1020 CH(CN)3 tricyanomethane   
1021 HN=C=C(CN)2 Dicyanoketenimine   
1022 C5H4O2 furfural 1A'OCCO cis
1023 C5H4O2 furfural 1A'OCCO trans
1024 C6H6O 2,5-Cyclohexadienone 1A1C2v
1025 HO2CCHNH2CH2OH Serine 1AC1
1026 C5H8O2 Acetylacetone 1AC2
1027 C7H10 Norbornene   
1028 C6H12O Oxepane   
1029 F2CCCF2 tetrafluoroallene   
1030 CF3COO- trifluoro acetate anion 1A'Cs
1031 CF3COF trifluoroacetyl fluoride 1A'Cs
1032 PF6 Hexafluorophosphate neutral 2B2C2v
1033 PF6- Hexafluorophosphate ion 1A1GOh
1034 SF6 Sulfur Hexafluoride 1A1GOh
1035 SeF6 Selenium hexafluoride 1A1GOh
1036 SF5Cl sulfur chloropentafluoride 1A1C4v
1037 CF3CHF2 pentafluoroethane 1A'Cs
1038 C8H6 Calicene 1A1C2v
1039 C8H8 cubane 1A1GOh
1040 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1041 C8H16 cyclooctane 1A1D4d
1042 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1043 C6H12N2 Triethylenediamine 1A1D3
1044 S4N4 Tetrasulfur tetranitride   
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
1074 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 k  
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 anion lih-  
21 NaH sodium hydride nah  
22 NaH- sodium hydride anion nah-  
23 NaH+ sodium hydride cation nah+  
24 KH Potassium hydride kh  
25 KH+ Potassium hydrogen cation kh+  
26 CuH Copper monohydride cuh  
27 Be- Beryllium atom anion be-  
28 Be+ Beryllium atom cation be+  
29 Mg- Magnesium atom anion mg-  
30 Mg+ Magnesium atom cation mg+  
31 Ca Calcium atom ca  
32 Ca- Calcium atom anion ca-  
33 Ca+ Calcium atom cation ca+  
34 Zn Zinc atom zn  
35 Zn- Zinc atom anion zn-  
36 Zn+ Zinc atom cation zn+  
37 BeH- berylium monohydride anion beh-  
38 BeH+ beryllium monohydride cation beh+  
39 MgH- magnesium monohydride anion mgh-  
40 MgH+ magnesium monohydride cation mgh+  
41 CaH Calcium monohydride cah  
42 CaH+ Calcium monohydride cation cah+  
43 ZnH Zinc monohydride znh  
44 BeH2 beryllium dihydride beh2  
45 CaH2 Calcium Hydride cah2  
46 ZnH2 Zinc hydride znh2  
47 B- Boron atom anion b-  
48 B+ Boron atom cation b+  
49 BH- boron monohydride anion bh-  
50 BH+ boron monohydride cation bh+  
51 AlH aluminum monohydride alh  
52 AlH- aluminum monohydride anion alh-  
53 AlH+ aluminum monohydride cation alh+  
54 BH2 boron dihydride bh2  
55 BH2- boron dihydride anion bh2-  
56 BH2+ Boron dihydride cation bh2+  
57 AlH2 aluminum dihydride alh2  
58 AlH2- aluminum dihydride anion alh2-  
59 AlH2+ aluminum dihydride cation alh2+  
60 BH3 boron trihydride bh3  
61 BH3- boron trihydride anion bh3-  
62 AlH3+ aluminum trihydride cation alh3+  
63 GaH3 Gallium trihydride gah3  
64 AlH4- Aluminum tetrahydride anion alh4-  
65 C- Carbon atom anion c-  
66 C+ Carbon atom cation c+  
67 Si+ Silicon atom cation si+  
68 Ti Titanium atom ti  
69 Ti- Titanium atom anion ti-  
70 Ti+ Titanium atom cation ti+  
71 Sn Tin atom sn  
72 Sn+ Tin cation sn+  
73 CH- methylidyne anion ch-  
74 CH+ Methylidyne cation ch+  
75 SiH- silicon monohydride anion sih-  
76 SiH2 silicon dihydride sih2  
77 SiH2- silicon dihydride anion sih2-  
78 SiH2+ silicon dihydride cation sih2+  
79 GeH2- germylene anion geh2-  
80 SiH3- Silyl anion sih3-  
81 CD4 methane-d4 cd4  
82 CH2D2 methane-d2 ch2d2  
83 CH3D methane-d ch3d  
84 CH4+ Methane cation ch4+  
85 CHD3 methane-d3 chd3  
86 SiH4+ Silane cation sih4+  
87 SnH4 Stannane snh4  
88 N- Nitrogen atom anion n-  
89 N+ Nitrogen atom cation n+  
90 P- Phosphorus atom anion p-  
91 P+ Phosphorus atom cation p+  
92 Sb Antimony atom sb  
93 NH Imidogen nh  
94 NH- Imidogen anion nh-  
95 NH+ imidogen cation nh+  
96 PH- phosphorus monohydride anion ph-  
97 PH+ phosphorus monohydride cation ph+  
98 AsH+ Arsenic monohydride cation ash+  
99 SbH Antimony monohydride sbh  
100 ND2 Amidogen-d2 nd2  
101 NH2- amino anion nh2-  
102 PH2 Phosphino radical ph2  
103 PH2- Phosphino anion ph2-  
104 PH2+ Phosphino cation ph2+  
105 AsH2 Arsenic dihydride ash2  
106 AsH2+ Arsenic dihydride cation ash2+  
107 ND3 Ammonia-d3 nd3  
108 SbH3 Stibine sbh3  
109 O- Oxygen atom anion o-  
110 O+ Oxygen atom cation o+  
111 Cr Chromium atom cr  
112 Te Tellurium atom te  
113 Te+ Tellurium atom cation te+  
114 DO Hydroxyl-d od  
115 DS Mercapto-d ds  
116 TeH Telluryl radical teh  
117 D2O Deuterium oxide d2o  
118 D2S Hydrogen sulfide-d2 d2s  
119 H2S- Hydrogen sulfide anion h2s-  
120 H2Te Hydrogen Telluride h2te  
121 Mn Manganese atom mn  
122 I Iodine atom iodine  
123 I- Iodine atom anion iodine-  
124 I+ Iodine atom cation iodine+  
125 DF Hydrofluoric acid-d df  
126 DCl Hydrochloric acid-d dcl  
127 HI Hydrogen iodide hi  
128 HI+ Hydrogen iodide cation hi+  
129 H2F+ dihydrogen fluoride cation h2f+  
130 H2I+ Iodonium h2i+  
131 Ne- Neon atom anion ne-  
132 Ne+ Neon atom cation ne+  
133 Ar Argon atom ar  
134 Ar- Argon atom anion ar-  
135 Ar+ Argon atom cation ar+  
136 Fe Iron atom fe  
137 Xe Xenon atom xe  
138 NeH+ neon hydrogen cation neh+  
139 XeH+ Xenon, protonated xeh+  
140 Co Cobalt atom cobalt  
141 Ni Nickel atom ni  
142 Li2 Lithium diatomic li2  
143 Li2- lithium diatomic anion li2-  
144 Li2+ lithium diatomic cation li2+  
145 NaLi- lithium sodium anion lina-  
146 NaLi+ lithium sodium cation lina+  
147 LiK Lithium Potassium lik  
148 NaK Sodium Potassium nak  
149 NaK+ Sodium Potassium diatomic cation nak+  
150 K2 Potassium diatomic k2  
151 Cu2 Copper diatomic cu2  
152 LiBe Lithium Beryllium libe  
153 LiMg Lithium magnesium limg  
154 NaBe Sodium Beryllium nabe  
155 NaMg Sodium Magnesium namg  
156 Be2- Beryllium diatomic anion be2-  
157 Be2+ Beryllium diatomic cation be2+  
158 Mg2 Magnesium diatomic mg2  
159 Mg2- magnesium diatomic anion mg2-  
160 Mg2+ magnesium diatomic cation mg2+  
161 Ca2 Calcium diatomic ca2  
162 B2- Boron diatomic anion b2-  
163 Al2 Aluminum diatomic al2  
164 Al2- aluminum diatomic anion al2-  
165 Al2+ aluminum diatomic cation al2+  
166 LiBH4 Lithium borohydride libh4  
167 LiC Lithium Carbide lic  
168 BC boron monocarbide bc  
169 BC- boron monocarbide anion bc-  
170 BC+ boron monocarbide cation bc+  
171 C2- carbon diatomic anion c2-  
172 SiC- silicon monocarbide anion sic-  
173 SiC+ silicon monocarbide cation sic+  
174 Si2 Silicon diatomic si2  
175 Si2- silcon diatomic anion si2-  
176 Si2+ silcon diatomic cation si2+  
177 Ge2 Germanium diatomic ge2  
178 C2H+ Ethynyl cation c2h+  
179 ZnCH2 Zinc methylene znch2  
180 CCH2 vinylidene vinylidene  
181 CuCH3 monomethyl copper cuch3  
182 ZnCH3 Zinc monomethyl znch3  
183 CH3CH methylmethylene ch3ch  
184 CH2SiH2 silaethylene ch2sih2  
185 C2H5+ Ethyl cation c2h5+  
186 CH3SiH3 methyl silane ch3sih3  
187 GeH3CH3 methyl germane geh3ch3  
188 C2H7+ Ethane, protonated c2h7+  
189 LiN+ Lithium Nitride cation lin+  
190 BeN Beryllium mononitride ben  
191 BeN- Beryllium mononitride anion ben-  
192 BN- boron nitride anion bn-  
193 AlN- aluminum mononitride anion aln-  
194 AlN+ aluminum mononitride cation aln+  
195 GaN Gallium mononitride gan  
196 BN+ boron nitride cation bn+  
197 AlN Aluminum nitride aln  
198 CN+ Cyano cation cn+  
199 CP Carbon monophosphide cp  
200 CP- carbon monophosphide anion cp-  
201 CP+ carbon monophosphide cation cp+  
202 SiN Silicon nitride sin  
203 SiN- silicon mononitride anion sin-  
204 SiN+ silicon mononitride cation sin+  
205 SiP- Silicon monophosphide anion sip-  
206 SiP+ Silicon monophosphide cation sip+  
207 TiN Titanium mononitride tin  
208 PN- phosphorus nitride anion pn-  
209 PN+ phosphorus nitride cation pn+  
210 P2- phosphorus diatomic anion p2-  
211 P2+ phosphorus diatomic cation p2+  
212 AsN Arsenic mononitride asn  
213 AsP Arsenic monophosphide asp  
214 SbN Antimony nitride sbn  
215 As2 Arsenic diatomic as2  
216 HNB hydrogen nitrogen boron hnb  
217 HNC hydrogen isocyanide hnc  
218 HCN- Hydrogen cyanide anion hcn-  
219 HCP Phosphaethyne hcp  
220 NNH Dinitrogen monohydride nnh  
221 HPO Hydrogen phosphorus oxide hpo  
222 HPO+ Hydrogen phosphorus oxide cation hpo+  
223 CNH2 Aminomethylidyne radical cnh2  
224 CNH2+ N-protonated hydrogen isocyanide cnh2+  
225 H2CN Dihydrogen cyanide radical h2cn  
226 H2CN+ hydrocyanonium cation h2cn+  
227 HCNH methyleneazane hcnh  
228 HCNH+ N-protonated HCN hcnh+  
229 P2H4 Diphosphine p2h4  
230 CH3PH2 Methyl phosphine ch3ph2  
231 CH3NH3+ protonated methylamine ch3nh3+  
232 LiO- lithium oxide anion lio-  
233 LiO+ lithium oxide cation lio+  
234 NaO- sodium oxide anion nao-  
235 NaO+ sodium oxide cation nao+  
236 KO Potassium monoxide ko  
237 KO+ Potassium monoxide cation ko+  
238 CuO Copper Monoxide cuo  
239 BeO beryllium oxide beo  
240 BeO- Beryllium monoxide anion beo-  
241 BeO+ Beryllium monoxide cation beo+  
242 BeS beryllium sulfide bes  
243 MgO magnesium oxide mgo  
244 MgO- magnesium oxide anion mgo-  
245 MgO+ magnesium oxide cation mgo+  
246 MgS magnesium sulfide mgs  
247 MgS- magnesium sulfide anion mgs-  
248 MgS+ magnesium sulfide cation mgs+  
249 ZnO zinc monoxide zno  
250 ZnS Zinc sulfide zns  
251 BeS- Beryllium monosulfide anion bes-  
252 BeS+ Beryllium monosulfide cation bes+  
253 BO- boron monoxide anion bo-  
254 AlO Aluminum monoxide alo  
255 AlO- Aluminum monoxide anion alo-  
256 AlO+ aluminum monoxide cation alo+  
257 BS boron sulfide bs  
258 BS- boron monosulfide anion bs-  
259 BS+ boron monosulfide cation bs+  
260 AlS Aluminum sulfide als  
261 AlS- aluminum monosulfide anion als-  
262 AlS+ aluminum monosulfide cation als+  
263 BO+ boron monoxide cation bo+  
264 CS carbon monosulfide cs  
265 CS- carbon monosulfide anion cs-  
266 CS+ carbon monosulfide cation cs+  
267 SiO- silicon monoxide anion sio-  
268 SiO+ silicon monoxide cation sio+  
269 SiS- silicon monosulfide anion sis-  
270 SiS+ silicon monosulfide cation sis+  
271 CSe- Carbon monoselenide anion cse-  
272 CSe+ Carbon monoselenide cation cse+  
273 NS- nitrogen sulfide anion ns-  
274 NS+ nitrogen sulfide cation ns+  
275 PO- phosphorus monoxide anion po-  
276 PO+ phosphorus monoxide cation po+  
277 PS- phosphorus monosulfide anion ps-  
278 PS+ phosphorus monosulfide cation ps+  
279 AsO Arsenic monoxide aso  
280 SO- sulfur monoxide anion so-  
281 S2- sulfur diatomic anion s2-  
282 S2+ sulfur diatomic cation s2+  
283 SeO- selenium monoxide anion seo-  
284 SeO+ selenium monoxide cation seo+  
285 SeS Selenium monosulfide ses  
286 SeS- selenium monosulfide anion ses-  
287 SeS+ selenium monosulfide cation ses+  
288 TeO Tellurium monoxide teo  
289 Se2- selenium diatomic anion se2-  
290 Se2+ selenium diatomic cation se2+  
291 Te2 Tellurium diatomic te2  
292 NaOH sodium hydroxide naoh  
293 KOH Potassium hydroxide koh  
294 MgOH magnesium hydroxide mgoh  
295 CaOH Calcium monohydroxide caoh  
296 HCS Thioformyl radical hcs  
297 HCS- Thioformyl anion hcs-  
298 HCS+ Thioformyl cation hcs+  
299 HNO- Nitrosyl hydride anion hno-  
300 HNS Sulfur imide hns  
301 HNS- Sulfur imide anion hns-  
302 HO2- Hydroperoxy anion ho2-  
303 HS2 Thiosulfeno radical hs2  
304 HOCH hydroxycarbene hoch  
305 H2O2+ Hydrogen peroxide cation h2o2+  
306 CH3O Methoxy radical ch3o  
307 CH3S thiomethoxy ch3s  
308 NH3O Ammonia Oxide nh3o  
309 H2POH Phosphinous acid h2poh  
310 H3PO Phosphine oxide h3po  
311 H3O2+ hydrogen peroxide, protonated h3o2+  
312 CH3SeH Methane selenol ch3seh  
313 CH3OH2+ Methanol, protonated ch3oh2+  
314 H2ONH3 Water Ammonia Dimer h2onh3  
315 LiCl- lithium chloride anion licl-  
316 LiCl+ lithium chloride cation licl+  
317 NaF- sodium fluoride anion naf-  
318 KF Potassium Fluoride kf  
319 NaCl- sodium chloride anion nacl-  
320 NaCl+ sodium chloride cation nacl+  
321 KCl Potassium Chloride kcl  
322 CuF Copper monofluoride cuf  
323 LiBr- lithium bromide anion libr-  
324 LiBr+ lithium bromide cation libr+  
325 CuCl Copper monochloride cucl  
326 NaBr Sodium Bromide nabr  
327 NaBr- sodium bromide anion nabr-  
328 NaBr+ sodium bromide cation nabr+  
329 KBr Potassium Bromide kbr  
330 LiI Lithium Iodide lii  
331 NaI Sodium Iodide nai  
332 KI Potassium Iodide ki  
333 LiF- lithium fluoride anion lif-  
334 BeF Beryllium monofluoride bef  
335 BeF- Beryllium monofluoride anion bef-  
336 BeF+ Beryllium monofluoride cation bef+  
337 BeCl beryllium monochloride becl  
338 MgF Magnesium monofluoride mgf  
339 MgF- magnesium fluoride anion mgf-  
340 CaF Calcium monofluoride caf  
341 MgCl magnesium monochloride mgcl  
342 MgCl- magnesium monochloride anion mgcl-  
343 MgCl+ magnesium monochloride cation mgcl+  
344 CaCl calcium monochloride cacl  
345 ZnF- Zinc monofluoride anion znf-  
346 ZnF+ Zinc monofluoride cation znf+  
347 ZnCl Zinc monochloride zncl  
348 BeCl- beryllium monochloride anion becl-  
349 BeCl+ beryllium monochloride cation becl+  
350 BF- Boron monofluoride anion bf-  
351 BF+ Boron monofluoride cation bf+  
352 AlF- Aluminum monofluoride anion alf-  
353 AlF+ Aluminum monofluoride cation alf+  
354 BCl boron monochloride bcl  
355 BCl- boron monochloride anion bcl-  
356 BCl+ boron monochloride cation bcl+  
357 AlCl- aluminum monochloride anion alcl-  
358 AlCl+ aluminum monochloride cation alcl+  
359 BBr Boron monobromide bbr  
360 AlI Aluminum monoiodide ali  
361 CF- carbon monofluoride anion cf-  
362 CF+ carbon monofluoride cation cf+  
363 CCl carbon monochloride ccl  
364 CCl- carbon monochloride anion ccl-  
365 CCl+ carbon monochloride cation ccl+  
366 SiF- silicon monofluoride anion sif-  
367 SiCl- silicon monochloride anion sicl-  
368 SiCl+ silicon monochloride cation sicl+  
369 NF nitrogen fluoride nf  
370 NF- nitrogen monofluorine anion nf-  
371 NF+ nitrogen monofluoirde cation nf+  
372 NCl- nitrogen monochloride anion ncl-  
373 NCl+ nitrogen monochloride cation ncl+  
374 PF phosphorus monofluoride pf  
375 PF- phosphorus monofluoride anion pf-  
376 PF+ phosphorus monofluoride cation pf+  
377 PCl phosphorus chloride pcl  
378 PCl- phosphorus monochloride anion pcl-  
379 PCl+ phosphorus monochloride cation pcl+  
380 NBr nitrogen monobromide nbr  
381 SbF Antimony monofluoride sbf  
382 SbCl Antimony monochloride sbcl  
383 FO- flourine oxide anion fo-  
384 FO+ fluorine monoxide cation fo+  
385 ClO- chlorine monoxide anion clo-  
386 SF- sulfur monofluoride anion sf-  
387 SCl- sulfur monochloride anion scl-  
388 BrO- Bromine monoxide anion bro-  
389 IO Iodine monoxide io  
390 ClF- clorine monofluoride anion clf-  
391 BrF- bromine fluoride anion brf-  
392 BrF+ bromine fluoride cation brf+  
393 BrCl- bromine chloride anion brcl-  
394 BrCl+ bromine chloride cation brcl+  
395 IF Iodine monofluoride if  
396 ICl Iodine monochloride icl  
397 IBr Iodine monobromide ibr  
398 I2 Iodine diatomic i2  
399 I2+ Iodine diatomic cation i2+  
400 HCCl Chloromethylene hccl  
401 CHBr bromomethylene chbr  
402 DOCl Hypochlorous acid-d docl  
403 HOBr+ Hypobromous acid cation hobr+  
404 HOI Hypoiodous acid hoi  
405 FHF Hydrogen difluoride fhf  
406 FHF- Hydrogen difluoride anion fhf-  
407 NH2F monofluoroamine nh2f  
408 H2F2 Hydrogen fluoride dimer h2f2  
409 CD3Cl methyl chloride d3 cd3cl  
410 CH3I methyl iodide ch3i  
411 SiH3I Silyl Iodide sih3i  
412 Ne2 Neon diatomic ne2  
413 C3+ carbon trimer cation c3+  
414 C3H3 Propargyl radical propargyl  
415 C3H3- Propargyl anion c3h3-  
416 C3H3+ cyclopropenyl cation cpr+  
417 C3H3+ Propargyl cation c3h3+  
418 C3H5+ Allyl cation allyl+  
419 CH3CHCH 1-propenyl radical ch3chch  
420 Zn(CH3)2 dimethyl zinc dmz  
421 SiH2(CH3)2 dimethylsilane dms  
422 KCN Potassium cyanide kcn  
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 OCS+ Carbonyl sulfide cation cos+  
455 SiO2 silicon dioxide sio2  
456 CS2+ Carbon disulfide cation cs2+  
457 GeS2 Germanium disulfide ges2  
458 SCTe Carbon sulfide Telluride scte  
459 NO2- Nitrogen dioxide anion no2-  
460 PO2 Phosphorus dioxide po2  
461 PO2- Phosphorus dioxide anion po2-  
462 PO2+ Phosphorus dioxide cation po2+  
463 AsO2 Aresenic dioxide aso2  
464 O3- Ozone anion o3-  
465 O3+ Ozone cation o3+  
466 SO2- Sulfur dioxide anion so2-  
467 SO2+ Sulfur dioxide cation so2+  
468 S3- Sulfur trimer anion s3-  
469 TeO2 Tellurium Dioxide teo2  
470 CS2H+ Carbon disulfide, protonated cs2h+  
471 HNCO Isocyanic acid hnco  
472 HOCN cyanic acid hocn  
473 HCO2- formate anion hco2-  
474 HNNO nitrosoazane hnno  
475 HCOO formate neutral radical hcoo  
476 HOCO+ Hydrocarboxyl cation hoco+  
477 HNO2 Nitrous acid hno2  
478 HNO2+ nitrous acid cation hno2+  
479 CH2CO+ Ketene cation ch2co+  
480 HCCOH ethynol hccoh  
481 Mg(OH)2 Magnesium dihydroxide h2mgo2  
482 CH2O2 Dioxirane diox  
483 H2O3 Hydrogen trioxide h2o3  
484 NaOCH3 Sodium methoxide naoch3  
485 CH2CHO Vinyloxy radical ch2cho  
486 CH3CO Acetyl radical ch3co  
487 CH3CO- Acetyl anion ch3co-  
488 CH3CO+ acetyl cation ch3co+  
489 CH2OOH CH2OOH radical ch2ooh  
490 CH3OO methylperoxy radical ch3oo  
491 CH3OO- methylperoxy anion ch3oo-  
492 CH3OO+ methylperoxy cation ch3oo+  
493 CH2CHOH ethenol ch2choh  
494 H2CONH2+ protonated formamide h2conh2+  
495 NH3CHO+ Formamide, N-Protonated nh3cho+  
496 CH2(OH)2 methanediol ch2o2h2  
497 CH3OOH Methyl peroxide ch3ooh  
498 H2OH2CO water formaldehyde dimer h2oh2co  
499 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
500 CH3CH2O Ethoxy radical ethoxy  
501 CH3OCH2 methoxymethyl radical ch3och2  
502 CH3OHH2O methanol water dimer ch3ohh2o  
503 H2OCH3OH water methanol dimer h2och3oh  
504 ZnF2 Zinc difluoride znf2  
505 FCN Cyanogen fluoride fcn  
506 ClCN chlorocyanogen clcn  
507 ICN Cyanogen iodide icn  
508 BeF2 Beryllium fluoride bef2  
509 MgF2 Magnesium fluoride mgf2  
510 BeCl2 Beryllium chloride becl2  
511 MgCl2 Magnesium dichloride mgcl2  
512 CaCl2 Calcium Chloride cacl2  
513 ZnCl2 Zinc dichloride zncl2  
514 CaF2 Calcium difluoride caf2  
515 BrNO Nitrosyl bromide brno  
516 INO Nitrosyl iodide ino  
517 CF2- Difluoromethylene anion cf2-  
518 CF2+ Difluoromethylene cation cf2+  
519 CCl2 dichloromethylene ccl2  
520 CCl2- dichloromethylene anion ccl2-  
521 CCl2+ dichloromethylene cation ccl2+  
522 SiCl2 Dichlorosilylene sicl2  
523 GeF2 Germanium difluoride gef2  
524 FOO Dioxygen monofluoride radical foo  
525 ClOO chloroperoxy radical cloo  
526 ClOO+ chloroperoxy cation cloo+  
527 OClO+ Chlorine dioxide cation oclo+  
528 ClS2 Sulfur chloride cls2  
529 NF2 Difluoroamino radical nf2  
530 NF2+ Difluoroamino cation nf2+  
531 F2O Difluorine monoxide f2o  
532 SF2- sulfur difluoride anion sf2-  
533 SF2+ sulfur difluoride cation sf2+  
534 Cl2O Dichlorine monoxide cl2o  
535 SCl2 Sulfur dichloride scl2  
536 BrOCl Bromine hypochlorite brocl  
537 BrOBr Bromine oxide brobr  
538 F3- trifluoride anion f3-  
539 Cl3- trichloride anion cl3-  
540 I3- triiodide i3-  
541 HCCF+ fluoroacetylene cation hccf+  
542 HFCO formyl fluoride hfco  
543 COHCl Formyl chloride cohcl  
544 COHBr Formyl bromide cohbr  
545 BHF2 Difluoroborane bhf2  
546 BHCl2 Borane, dichloro- bhcl2  
547 HOClO Chlorous acid hoclo  
548 CH2FCl fluorochloromethane ch2fcl  
549 CH2FI fluoroiodomethane ch2fi  
550 CH2ClI chloroiodomethane ch2cli  
551 CH2BrI bromoiodomethane ch2bri  
552 CH2I2 Diiodomethane ch2i2  
553 CH2CHF+ fluoroethene cation ch2chf+  
554 C2H3Cl Ethene, chloro- ch2chcl  
555 C2H3Br vinyl bromide c2h3br  
556 C2H3I Vinyl iodide c2h3i  
557 CH3OCl methyl hypochlorite ch3ocl  
558 C2H5F fluoroethane c2h5f  
559 CH3CH2Cl Ethyl chloride c2h5cl  
560 CH3SiFH2 fluoromethylsilane ch3sifh2  
561 C2H5I Ethyl iodide c2h5i  
562 KrF2 Krypton difluoride krf2  
563 XeF2 Xenon difluoride xef2  
564 C4+ Carbon tetramer cation c4+  
565 C2H3CCH 1-Buten-3-yne c2h3cch  
566 C4H4 cyclobutadiene cbd  
567 H2CCCCH2 Butatriene h2cccch2  
568 C4H6 Cyclobutene c822355  
569 C4H6 Methylenecyclopropane c6142730  
570 CH2CCHCH3 1,2-Butadiene butad12  
571 CH2CHCHCH2 1,3-Butadiene c106990  
572 CH3CCCH3 2-Butyne c503173  
573 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
574 CH3CHCHCH3 2-Butene, (E)- bute2e  
575 CH3CHCHCH3 2-Butene, (Z)- bute2z  
576 B(CH3)3 trimethylborane bme3  
577 Al(CH3)3 trimethyl aluminum tma  
578 C(CH3)3 Tert-butyl radical tbutyl  
579 CH2CH(CH3)2 Isobutyl radical isobutyl  
580 CH3CHCH2CH3 2-Butyl radical butyl2  
581 CH3CH(CH3)CH3 Isobutane isobutane  
582 SiH(CH3)3 trimethylsilane trimsi  
583 C2N2+ Cyanogen cation c2n2+  
584 P4 Phosphorus tetramer p4  
585 HCCCN Cyanoacetylene hcccn  
586 C3H3N acrylonitrile ch2chcn  
587 CH5N3 Guanidine guanidine  
588 CH6N3+ guanidinium ch6n3+  
589 C3H7N Cyclopropylamine cpram  
590 C3H7N Azetidine azet  
591 C2H8N2 Ethylenediamine ethdiam  
592 CH3NHNHCH3 dimethyl hydrazine dmh  
593 CH3CH(NH2)CH3 2-Propanamine pram2  
594 N(CH3)3 Trimethylamine trimeam  
595 As(CH3)3 trimethyl arsine tmas  
596 Li2O2 dilithium dioxide li2o2  
597 Na2O2 disodium dioxide na2o2  
598 K2O2 dipotassium dioxide k2o2  
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 CH3COCl Acetyl Chloride ch3cocl  
723 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
724 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
725 CH2CFCH3 2-fluoropropene 2fpro  
726 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
727 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
728 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
729 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
730 CH3CH2CH2Br n-propyl bromide prbr  
731 CH3CHBrCH3 i-propyl bromide iprbr  
732 C3H9O+ trimethyl oxonium cation c3h9o+  
733 C5H5 cyclopentadienyl radical c5h5  
734 C5H5- cylopentadienyl anion c5h5-  
735 C5H6 1,3-Cyclopentadiene c542927  
736 C5H6 1-Buten-3-yne, 2-methyl- c78808  
737 C5H6 3-Penten-1-yne, (E)- c2004695  
738 C5H6 3-Penten-1-yne, (Z)- c1574409  
739 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
740 C5H6 Cyclopropylacetylene c6746947  
741 C5H7 1,3-pentadienyl radical pdyl  
742 C5H7 cyclopentenyl radical cpyl  
743 C5H8 1,2-Butadiene, 3-methyl- c598254  
744 C5H8 1,2-Pentadiene c591957  
745 C5H8 1,3-Butadiene, 2-methyl- c78795  
746 C5H8 1,3-Pentadiene, (E)- c2004708  
747 C5H8 1,3-Pentadiene, (Z)- c1574410  
748 C5H8 1,4-Pentadiene c591935  
749 C5H8 1-pentyne a1pentyne  
750 C5H8 2,3-Pentadiene c591968  
751 C5H8 Cyclobutane, methylene- c1120565  
752 C5H8 Cyclopentene c142290  
753 CH3CCCH2CH3 2-Pentyne 2pentyne  
754 C5H10 1-Butene, 2-methyl- c563462  
755 C5H10 2-Butene, 2-methyl- c513359  
756 C5H10 2-Pentene, (E)- c646048  
757 C5H10 2-Pentene, (Z)- c627203  
758 C5H10 Cyclopentane c287923  
759 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
760 CH2CHCH2CH2CH3 1-pentene pentene  
761 C5H11 2-Methylbut-2-yl radical c4348350  
762 C5H12 Butane, 2-methyl- buta2  
763 C5H12 Pentane pentane  
764 C5H12 Propane, 2,2-dimethyl- neopentane  
765 Si(CH3)4 tetramethylsilane tms  
766 N2O3 Dinitrogen trioxide n2o3  
767 C3H2N2 Malononitrile c3h2n2  
768 C2H3N3 1H-1,2,4-Triazole c288880  
769 C3H4N2 1H-Pyrazole 1hpyraz  
770 C4H5N (E)-2-Butenenitrile c627269  
771 C4H5N (Z)-2-Butenenitrile c1190767  
772 C4H5N 2H-pyrrole pyrrole2  
773 C4H5N 3H-pyrrole pyrrole3  
774 C4H5N Cyclopropanecarbonitrile c5500210  
775 CH2CHCH2CN Allylcyanide ch2chch2cn  
776 C3H6N2 3-Aminopropionitrile c151188  
777 C5H8 Bicyclo[2.1.0]pentane c185944  
778 C5H8 Spiropentane c157404  
779 C4H9N Cyclobutylamine cbam  
780 C4H9N Pyrrolidine pyrrolidine  
781 C3H10N2 1,2-Diaminopropane diampr12  
782 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
783 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
784 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
785 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
786 NC4H12+ tetramethyl ammonium cation nc4h12+  
787 C3O2+ Carbon suboxide cation c3o2+  
788 CaCO3 Calcium Carbonate caco3  
789 ONONO Nitrosyl nitrite onono  
790 PO4--- phosphate po4---  
791 SO4-- sulfate so4--  
792 HOONO2 peroxy nitric acid hoono2  
793 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
794 C3H2O2 Propiolic acid c3h2o2  
795 CHOCOOH oxo acetic acid oaa  
796 H2SO4 Sulfuric acid h2so4  
797 H2SeO4 Selenic acid h2seo4  
798 CH3C(O)OO acetyl peroxy radical ch3coo2  
799 CH3NO3 Methyl nitrate ch3no3  
800 H3PO4 Phosphoric Acid h3po4  
801 C4H4O Furan furan  
802 C4H4O+ Furan cation furan+  
803 C4H4S Thiophene furans  
804 C3H4O2 β–Propiolactone beta  
805 C3H4O2 2-Propenoic acid propenoic2  
806 C3H4O2 Methyl glyoxal megly  
807 C3H4O2 propanedial propanedial  
808 C3H4O2 propenalol propenalol  
809 HOCHCCHOH allenediol aldiol  
810 C2H4O3 1,2,3-trioxolane c2h4o3  
811 C2H4O3 trioxolane124 triox  
812 HOCH2COOH Hydroxyacetic acid hac  
813 CH2CHCONH2 Acrylamide c79061  
814 CH5N3S Hydrazinecarbothioamide c79196  
815 H2NCH2COOH Glycine glycine  
816 C4H6O cis-2-butenal butenal2c  
817 C4H6O Cyclobutanone cbutone  
818 C4H6O Furan, 2,3-dihydro- furan23h  
819 C4H6O Furan, 2,5-dihydro- furan25h  
820 CH2CHOCHCH2 Vinyl ether vinylether  
821 CHOCHCHCH3 2-Butenal butenal2  
822 C4H6S Thiophene, 2,3-dihydro- thiop23h  
823 C4H6S Thiophene, 2,5-dihydro- thiop25h  
824 C2H6N2O Urea, methyl- c598505  
825 C3H6O2 1,3-Dioxolane dioxolane  
826 CH3COOCH3 methyl acetate aame  
827 CH3SSSCH3 dimethyl trisulfide c2h6s3  
828 C3H7NO dimethylformamide dmf  
829 C3H7NO Propanamide propanam  
830 C2H3OC2H5 Ethene, ethoxy- c109922  
831 C4H8O Cyclobutanol c2919235  
832 C4H8O Furan, tetrahydro- thf  
833 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
834 CH3COCH2CH3 2-Butanone buta2one  
835 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
836 CHOCH2CH2CH3 Butanal butanal  
837 C3H8O2 1,3-Propanediol c504632  
838 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
839 C3H8O2 Methane, dimethoxy- c109875  
840 C3H8O2 Propylene glycol c57556  
841 C3H8S2 1,3-Propanedithiol c109808  
842 C4H10O 1-Propanol, 2-methyl- c78831  
843 C4H10O 2-Butanol, (.+/-.)- butanol2  
844 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
845 C4H10O Propane, 2-methoxy- c598538  
846 C4H10O+ 1-Butanol cation butanol1+  
847 C2H5SC2H5 Diethyl sulfide etset  
848 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
849 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
850 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
851 FNO3 Fluorine nitrate fno3  
852 ClONO2 Chlorine nitrate clono2  
853 TiCl4 Titanium tetrachloride ticl4  
854 ClO4- perchlorate anion clo4-  
855 BF4- tetrafluoroboron anion bf4-  
856 ClFO3 Perchloryl fluoride clfo3  
857 SO2F2 Sulfuryl fluoride so2f2  
858 SO2Cl2 Sulfuryl chloride so2cl2  
859 F3NO Nitrogen trifluoride oxide f3no  
860 F3PO Phosphoryl fluoride pf3o  
861 Cl3PO Phosphoryl chloride pcl3o  
862 CF4 Carbon tetrafluoride cf4  
863 SiF4 Silicon tetrafluoride sif4  
864 CFCl3 Trichloromonofluoromethane cfcl3  
865 CCl4+ Carbon tetrachloride cation ccl4+  
866 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
867 SiCl4 Silane, tetrachloro- sicl4  
868 CF3I trifluoroiodomethane cf3i  
869 CBrCl3 Methane, bromotrichloro- cbrcl3  
870 GeCl4 Germanium Tetrachloride gecl4  
871 CCl3I trichloroiodomethane ccl3i  
872 CFClBrI fluorochlorobromoiodomethane cfclbri  
873 CF2I2 difluorodiiodomethane cf2i2  
874 CCl2I2 dichlorodiiodomethane ccl2i2  
875 CBr3I tribromoiododmethane cbr3i  
876 CI4 tetraiodomethane ci4  
877 SiI4 silicon tetraiodide sii4  
878 C2HF3 Trifluoroethylene c2hf3  
879 C2HF3+ Trifluoroethylene cation c2hf3+  
880 CHClCCl2 Trichloroethylene chclccl2  
881 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
882 HClO4 perchloric acid hclo4  
883 HSO3F Fluorosulfonic acid hso3f  
884 CF3OH trifluoromethanol cf3oh  
885 CHClCCHCl 1,3-dichloroallene chclcchcl  
886 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
887 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
888 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
889 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
890 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
891 SiCl3CH3 methyltrichlorosilane sicl3ch3  
892 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
893 NH3BCl3 Amminetrichloroboron nh3bcl3  
894 C3H5ClO Oxirane, (chloromethyl)- c106898  
895 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
896 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
897 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
898 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
899 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
900 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
901 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
902 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
903 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
904 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
905 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
906 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
907 C4H9F 1-fluorobutane butaf1  
908 CH3CHFCH2CH3 2-fluorobutane butaf2  
909 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
910 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
911 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
912 XeF4 Xenon tetrafluoride xef4  
913 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
914 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
915 C6H4 Benzyne benzyne  
916 C6H5 phenyl phenyl  
917 C6H5- phenyl anion phenyl-  
918 C6H6 2,4-Hexadiyne hexadiyne  
919 C6H6 3,4-Dimethylenecyclobutene cb34m  
920 C6H6+ Benzene cation c6h6+  
921 C6H8 (E)-hexa-1,3,5-triene c821078  
922 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
923 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
924 C6H8 1,3-Cyclohexadiene cyhexadiene13  
925 C6H8 1,4-Cyclohexadiene cyhexadiene14  
926 C6H8 3-Methylenecyclopentene c930267  
927 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
928 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
929 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
930 C6H10 1,3-Hexadiene, (E)- hexdi13e  
931 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
932 C6H10 1,4-Hexadiene, (E)- hexdi14t  
933 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
934 C6H10 1-Butyne, 3,3-dimethyl- c917920  
935 C6H10 1-Hexyne hexyne1  
936 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
937 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
938 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
939 C6H10 2-Hexyne c764352  
940 C6H10 cyclohexene cyclohexene  
941 C6H10 Cyclopentene, 1-methyl- c693890  
942 C6H10 Cyclopentene, 3-methyl- c1120623  
943 C6H10 Cyclopentene, 4-methyl- c1759815  
944 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
945 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
946 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
947 C6H12 (E)-2-Hexene e2hexene  
948 C6H12 (E)-3-methylpent-2-ene c616126  
949 C6H12 (Z)-3-methylpent-2-ene c922623  
950 C6H12 (Z)-hex-2-ene z2hexene  
951 C6H12 2,3-dimethyl-but-2-ene tmeet  
952 C6H12 3-methylenepentane c760214  
953 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
954 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
955 C6H12 Cyclohexane cyclohexane  
956 C6H12 Cyclopentane, methyl- c96377  
957 C6H12 Ethylcyclobutane c4806615  
958 C6H14 Butane, 2,2-dimethyl- buta22  
959 C6H14 Butane, 2,3-dimethyl- buta23  
960 C6H14 Hexane hexane  
961 C6H14 Pentane, 2-methyl- penta2  
962 C6H14 Pentane, 3-methyl- penta3  
963 C4N2 2-Butynedinitrile c4n2  
964 C2H2N4 sym-tetrazine ttz  
965 C3H3N3 1,3,5-Triazine triazine135  
966 CH3N5 5-Aminotetrazole c4418615  
967 C4H4N2 1,3-Diazine diazine13  
968 C4H4N2 Pyrazine pyrazine  
969 C4H4N2 Pyridazine pyridazine  
970 C4H4N2 Succinonitrile c110612  
971 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
972 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
973 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
974 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
975 C5H5N E-2,4-pentadienenitrile bdcn  
976 C5H5N Pyridine pyridine  
977 B3N3H6 borazine borazine  
978 C6H6 Fulvene fulvene  
979 C4H6N2 1H-Imidazole, 2-methyl- c693981  
980 C5H7N (E)-2-Pentenenitrile c26294984  
981 C5H7N (E)-3-Pentenenitrile c16529661  
982 C5H7N (Z)-2-Pentenenitrile c25899507  
983 C5H7N 1H-Pyrrole, 1-methyl- c96548  
984 C5H7N Cyclobutanecarbonitrile c4426113  
985 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
986 C5H9N Butanenitrile, 2-methyl- c18936179  
987 C5H9N Pentanenitrile c110598  
988 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
989 C6H10 Bicyclo[3.1.0]hexane c285585  
990 C5H11N Cyclopentanamine cypentam  
991 C5H11N Piperidine piper  
992 C4H12N2 1,2-Butanediamine c4426486  
993 C4H12N2 2-Methyl-1,2-propanediamine c811938  
994 Li2CO3 Lithium Carbonate li2co3  
995 Na2CO3 Sodium Carbonate na2co3  
996 C2O4-- oxalate anion c2o4  
997 N2O4 Dinitrogen tetroxide n2o4  
998 C2H3NO3 Oxamic acid oxamic  
999 C4H4O2 2(5H)-Furanone furanone  
1000 C4H4O2 2-Oxetanone, 4-methylene- c674828  
1001 C2H4N2O2 Oxalamide oxalamide  
1002 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
1003 C3H4S3 1,3-Dithiolane-2-thione c822388  
1004 C4H5NO 3-Methylisoxazole isox3m  
1005 C4H5NO Isoxazole, 5-methyl- c5765446  
1006 C4H5NS 4-Methylthiazole c693958  
1007 C5H6O 2-methylfuran furan2m  
1008 C5H6O 3-Methylfuran furan3m  
1009 C5H6S Thiophene, 2-methyl- c554143  
1010 C5H6S Thiophene, 3-methyl- c616444  
1011 C4H6O2 2,3-Butanedione c431038  
1012 C4H6O2 2-Propenoic acid, methyl ester c96333  
1013 C4H6O2 Crotonic Acid crot  
1014 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
1015 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
1016 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
1017 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
1018 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
1019 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
1020 C4H6OS Vinyl sulfoxide c1115157  
1021 CH6N4S Carbonothioic dihydrazide thiacarb  
1022 C2H6N2O2 (E)-Azodioxymethane c37765154  
1023 C2H6N2O2 Dimethylnitroamine c4164287  
1024 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
1025 C2H6O3S Sulfurous acid, dimethyl ester c616422  
1026 C4H7NO 2-Pyrrolidinone c616455  
1027 C4H7NO Ethoxyacetonitrile etoaccn  
1028 C4H7NO Methacrylamide c79390  
1029 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
1030 HCONH2CN2H4 formamide aminomethanimine dimer d13  
1031 C3H7ONO Propyl nitrite prono  
1032 CH3CH(CH3)ONO Isopropyl nitrite c541424  
1033 CH3CH(NH2)COOH Alanine alanine  
1034 CH3NHCH2COOH Sarcosine sarcosine  
1035 NH2CH2CH2COOH β–alanine betaalanine  
1036 NH2COOC2H5 Urethane urethane  
1037 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
1038 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
1039 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
1040 NH2CONHC2H5 Urea, ethyl- c625525  
1041 C4H8O2 1,3-Dioxane dioxan13  
1042 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
1043 C4H8O2 1,4-Dioxane dioxan14  
1044 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
1045 C4H8OS s-Ethyl thioacetate c625605  
1046 C3H8O3 1,2,3-Propanetriol glycerin  
1047 C3H8O2S (Methylsulfonyl)ethane c594434  
1048 C4H9NO Butanamide c541355  
1049 C4H9NO Propanamide, 2-methyl- c563837  
1050 C5H10O 2-Butanone, 3-methyl- c563804  
1051 C5H10O 2H-Pyran, tetrahydro- c142687  
1052 C5H10O 2-Pentanone mpk  
1053 C5H10O Cyclopentanol c96413  
1054 C5H10O Oxetane, 3,3-dimethyl- c6921353  
1055 C5H10O Pentanal pal  
1056 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
1057 C5H10S 3-Ethylthio-1-propene c5296628  
1058 C5H10S Cyclopentanethiol c1679078  
1059 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
1060 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
1061 C4H10O2 1,1-Dimethoxyethane c534156  
1062 C4H10O2 1,3-Butanediol budiol13  
1063 C4H10O2 1,4-Butanediol budiol14  
1064 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
1065 C4H10OS Diethyl sulfoxide c70291  
1066 C4H10S2 1,4-Butanedithiol budisl14  
1067 C4H11NO Diethylhydroxylamine c3710847  
1068 C5H12O 1-Butanol, 2-methyl- c137326  
1069 C5H12O 1-Butanol, 3-methyl- c123513  
1070 C5H12O 1-Pentanol pentanol1  
1071 C5H12O 2-Butanol, 3-methyl- c598754  
1072 C5H12O 2-Pentanol peol2  
1073 C5H12O 3-Pentanol pentan3ol  
1074 C5H12O Butane, 1-methoxy- meobu  
1075 C5H12O Propane, 1-ethoxy- proet  
1076 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1077 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1078 C5H12S 1-Butanethiol, 3-methyl- c541311  
1079 C5H12S 1-Pentanethiol c110667  
1080 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1081 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1082 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1083 C5H12S Butane, 1-(methylthio)- c628295  
1084 C5H12S Ethyl propyl sulfide c4110503  
1085 C5H12S Propane, 2-(ethylthio)- c5145993  
1086 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1087 CF3CN Acetonitrile, trifluoro- cf3cn  
1088 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1089 B2F4 Diboron tetrafluoride b2f4  
1090 C2F4 Tetrafluoroethylene c2f4  
1091 C2F4+ Tetrafluoroethylene cation c2f4+  
1092 C2FCl3 fluorotrichloroethene c2fcl3  
1093 C2Cl4 Tetrachloroethylene c2cl4  
1094 AsF5 Arsenic pentafluoride asf5  
1095 PCl5 Phosphorus pentachloride pcl5  
1096 SF5 Sulfur pentafluoride sf5  
1097 SbCl5 Antimony pentachloride sbcl5  
1098 BrF5 bromine pentafluoride brf5  
1099 ClF5 chlorinepentafluoride clf5  
1100 IF5 pentafluoroiodine if5  
1101 CF3CHO trifluoroacetaldehyde cf3cho  
1102 CCl3CHO trichloroacetaldehyde ccl3cho  
1103 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1104 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1105 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1106 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1107 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1108 C4H8Cl2 1,4-Dichlorobutane c110565  
1109 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1110 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1111 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1112 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1113 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1114 C5H11Cl Pentane, 1-chloro- pencl1  
1115 C6H5CH2 benzyl radical benzyl  
1116 C6H5CH3 toluene toluene  
1117 C7H8 cycloheptatriene cht  
1118 C7H8 Norbornadiene norbor  
1119 C7H8 Quadricyclane qucy  
1120 C7H12 Norbornane nor  
1121 C7H14 cycloheptane c7h14  
1122 C7H16 2-methylhexane 2mhex  
1123 C7H16 3-methylhexane hex3m  
1124 C7H16 heptane heptane  
1125 C6H7N 2-Methylpyridine mp  
1126 C6H5NH2 aniline aniline  
1127 C6H13N 2-Methylpiperidine pip2m  
1128 C6H13N cyclohexanamine cham  
1129 C6H15N triethylamine tea  
1130 N2O5 Dinitrogen pentoxide n2o5  
1131 C4H2O3 Maleic Anhydride malan  
1132 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1133 C6H5O phenoxy radical phenoxy  
1134 C5H5NO 2(1H)-Pyridinone c72762006  
1135 C5H5NO 2(3H)-Pyridinone c9000048  
1136 C5H5NO 2(5H)-Pyridinone c9000037  
1137 C5H5NO 2-Pyridinol c109104  
1138 C5H5NO 3(2H)-Pyridinone c9000004  
1139 C5H5NO 3(4H)-Pyridinone c9000026  
1140 C5H5NO 3(6H)-Pyridinone c9000015  
1141 C5H5NO 3-Pyridinol c109002  
1142 C5H5NO 4(1H)-Pryidinone c9000060  
1143 C5H5NO 4(3H)-Pryidinone c9000059  
1144 C5H5NO 4-Pyridinol c626642  
1145 C6H5OH phenol phenol  
1146 C6H6O 2,4-Cyclohexadienone c24599573  
1147 C6H5SH Benzenethiol phsh  
1148 C4H8O2S Sulfolane sulfolane  
1149 CH(C2H3)3 trivinyl methane tvm  
1150 C6H10O cyclohexanone chexo  
1151 C6H12O hexanal c6h12o  
1152 C3H7OC3H7 di-n-propyl ether propr  
1153 CF3COCl trifluoroacetyl chloride cf3cocl  
1154 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1155 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1156 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1157 CCl3CHCl2 pentachloroethane ccl3chcl2  
1158 C6H5F Fluorobenzene bzf  
1159 C6H5Cl chlorobenzene bzcl  
1160 C6H5Br bromobenzene bzbr  
1161 C6H5CCH phenylacetylene phac  
1162 C8H6 benzocyclobutadiene bcbd  
1163 C8H6 Pentalene pentalene  
1164 C6H5CHCH2 Styrene styrene  
1165 C8H8 cyclooctatetraene cot  
1166 C6H5CH2CH3 Ethylbenzene etbz  
1167 CH3C6H4CH3 meta-xylene mxylene  
1168 CH3C6H4CH3 paraxylene pxylene  
1169 C8H18 Octane c8h18  
1170 C6H5CN phenyl cyanide phcn  
1171 C4O4-- squarate dianion c4o4--  
1172 S8 Octasulfur s8  
1173 C6H4O2 parabenzoquinone pbq  
1174 C4H4N2O2 Uracil uracil  
1175 C6H5OCH3 Anisole anisole  
1176 C6H12O2 Methyl pivalate c598981  
1177 C6H12O2 Hexanoic acid hexa  
1178 C4F4 tetrafluorcyclobutadiene c4f4  
1179 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1180 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1181 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1182 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1183 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1184 C2F6 hexafluoroethane c2f6  
1185 IF7 Iodine heptafluoride if7  
1186 C6H4F2 metadifluorobenzene mdfb  
1187 C6H4F2 orthodifluorobenzene odfb  
1188 C9H8 Indene indene  
1189 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1190 C9H12 n-propyl benzene prbz  
1191 C5H4N4 purine purine  
1192 C8H7N Indole indole  
1193 C6H5NO2 Nitrobenzene c6h5no2  
1194 C6H5COOH benzoic acid benzo  
1195 CH3COC6H5 acetophenone acph  
1196 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1197 C10H16 adamantane adamantane  
1198 C6N4 Tetracyanoethylene tcne  
1199 C6N4- tetracyanoethylene anion tcne-  
1200 C4F6 perfluorobutadiene c4f6  
1201 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1202 C3F8 perfluoropropane c3f8  
1203 Fe(CO)5 Iron pentacarbonyl ipc  
1204 Fe(C5H5)2 ferrocene fecp2  
1205 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1206 C12H8 Acenaphthylene acenaph  
1207 C12H10 biphenyl biphenyl  
1208 C12H10 Heptalene heptalene  
1209 C6F6 hexafluorobenzene c6f6  
1210 C14H10 Anthracene anth  
1211 C14H10 Phenanthrene phenanthrene  
1212 C16H10 Pyrene pyrene  
1213 C18H12 Tetracene tetracene