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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 /aug-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 AlC Aluminum carbide 4ΣC∞v
195 BSi Boron silicide 4ΣC∞v
196 BSi Boron silicide 2ΣC∞v
197 C2 Carbon diatomic 1Σg+D∞h
198 C2 Carbon diatomic 3Σg- 
199 C2+ carbon diatomic cation 4ΣgD∞h
200 SiC silicon monocarbide 3ΣC∞v
201 SiC silicon monocarbide 1ΣC∞v
202 GeC Germanium monocarbide 1ΣC∞v
203 SiGe Silicon Germanium   
204 C2H Ethynyl radical 2ΣC∞v
205 C2H- Ethynyl anion 1ΣC∞v
206 C2H2 Acetylene 1ΣgD∞h
207 C2H2+ acetylene cation 2ΠuD∞h
208 C2H2+ acetylene cation   
209 H2CC- vinylidene anion   
210 HCCH- acetylene anion   
211 HCCH- acetylene anion   
212 Si2H2 disilyne   
213 Si2H2 disilyne   
214 Si2H2 disilyne   
215 Si2H2 disilyne   
216 CH3Li methyl lithium 1A1C3v
217 CH2BH methyleneborane 1A1C2v
218 C2H3 vinyl 2A'Cs
219 C2H3- vinyl anion 1A'Cs
220 C2H3+ vinyl cation 1A1C2V bridging H
221 C2H3+ vinyl cation 1A1C2V HCCH2
222 C2H4 Ethylene 1AgD2h
223 C2H4- Ethylene anion 2AgC2h
224 C2H4+ Ethylene cation 2B3D2
225 Si2H4 Disilene   
226 Si2H4 Disilene   
227 Si2H4 Disilene   
228 CH3BH2 methylborane 1A'Cs
229 C2H5 Ethyl radical 2A'Cs
230 C2H5- Ethyl anion 1A'Cs
231 C2H6 Ethane 1A1gD3d
232 C2H6+ ethane cation 2AgCi
233 Si2H6 disilane 1EuD3d
234 LiN Lithium Nitride 3ΣC∞v
235 LiP Lithium monophosphide   
236 LiP Lithium monophosphide   
237 BeN+ Beryllium mononitride cation 3ΣC∞v
238 BeN+ Beryllium mononitride cation 1ΣC∞v
239 MgN Magnesium Nitride   
240 MgN Magnesium Nitride   
241 BP Boron monophosphide 3ΠC∞v
242 BP Boron monophosphide 1ΣC∞v
243 AlP Aluminum monophosphide 3ΣC∞v
244 AlP Aluminum monophosphide 3ΠC∞v
245 AlP Aluminum monophosphide 1ΣC∞v
246 GaP Gallium monophosphide 3ΣC∞v
247 GaP Gallium monophosphide 1ΣC∞v
248 GaAs Gallium arsenide 3Π 
249 GaAs Gallium arsenide 1Σ 
250 BN boron nitride 3ΠC∞v
251 BN boron nitride 1ΣC∞v
252 CN Cyano radical 2ΣC∞v
253 CN- cyanide anion 1ΣC∞v
254 SiP Silicon monophosphide 2ΠC∞v
255 N2 Nitrogen diatomic 1ΣgD∞h
256 N2 Nitrogen diatomic   
257 N2- nitrogen diatomic anion 2ΠgD∞h
258 N2+ diatomic nitrogen cation 2ΣgD∞h
259 PN Phosphorus mononitride 1ΣC∞v
260 P2 Phosphorus diatomic 1ΣgD∞h
261 HCN Hydrogen cyanide 1ΣC∞v
262 HCN+ hydrogen cyanide cation 2ΠC∞v
263 HNC+ hydrogen isocyanide cation   
264 HCP+ Phosphaethyne cation   
265 NNH+ Dinitrogen monohydride cation 1ΣC∞v
266 LiNH2 lithium amide   
267 HBNH Boranimine 1ΣC∞v
268 H2NN Isodiazene   
269 N2H2 (E)-diazene 1AgC2h
270 N2H2 (Z)-Diazene 1A1C2v
271 N2H2+ trans-diazene cation 2AGC2h
272 CH2NH Methanimine 1A'Cs
273 CH2NH+ Methanimine cation   
274 CHNH2 aminomethylene   
275 CHNH2+ Aminocarbene cation   
276 CH2PH Phosphaethene 1A'Cs
277 BH2NH2 Boranamine   
278 CH2NH2+ methyleneamine cation 1A1C2v
279 N2H4 Hydrazine 1AC2
280 N2H4+ hydrazine cation 2AGC2h
281 CH3NH2 methyl amine 1A'Cs
282 CH3NH2+ methyl amine cation 2A'Cs
283 SiH3NH2 Silane, amino   
284 N2H5+ protonated hydrazine 1A'Cs
285 BH3PH3 borane phosphine   
286 BH3NH3 borane ammonia 1A1C3v
287 CH3NH3 methyl ammonium radical 2A1C3v
288 CH3PH3+ methyl phosphine, protonated 1A1C3v
289 NH3NH3 Ammonia Dimer 1AgC2h
290 NH3NH3 Ammonia Dimer 1A'Cs
291 N2H7+ ammonia ammonium dimer   
292 LiO lithium oxide 2ΣC∞v
293 LiS Lithium monosulfide 2ΠC∞v
294 LiS+ Lithium sulfide cation 3ΣC∞v
295 NaO sodium monoxide 2ΣC∞v
296 NaS Sodium sulfide 2ΠC∞v
297 LiSe Lithium monoselenide   
298 BO boron monoxide 2ΣC∞v
299 ScO Scandium monoxide 2ΣC∞v
300 GaO Gallium monoxide 2ΣC∞v
301 GaS Gallium monosulfide   
302 CO Carbon monoxide 1ΣC∞v
303 CO- carbon monoxide anion 2ΠC∞v
304 CO+ carbon monoxide cation 2ΣC∞v
305 SiO Silicon monoxide 1ΣC∞v
306 SiS silicon monosulfide 1ΣC∞v
307 TiO Titanium monoxide 3ΔC∞v
308 CSe Carbon monoselenide 1ΣC∞v
309 GeO Germanium monoxide 1ΣC∞v
310 GeO+ Germanium monoxide cation 2ΣC∞v
311 GeS Germanium monosulfide 1ΣC∞v
312 SiSe Silicon Monoselenide   
313 SiSe+ Silicon Monoselenide cation   
314 GeSe Germanium monoselenide   
315 NO Nitric oxide 2ΠC∞v
316 NO- nitric oxide anion 3ΣC∞v
317 NO+ nitric oxide cation 1ΣC∞v
318 NS Mononitrogen monosulfide 2ΠC∞v
319 PO Phosphorus monoxide 2ΠC∞v
320 PS phosphorus sulfide 2ΣC∞v
321 VO Vanadium monoxide 4Σ- 
322 NSe Nitrogen monoselenide 2ΠC∞v
323 AsS Arsenic monosulfide 2ΠC∞v
324 PSe Phosphorus monoselenide 2ΠC∞v
325 AsSe Arsenic monoselenide 2ΠC∞v
326 O2 Oxygen diatomic 3ΣgD∞h
327 O2- oxygen diatomic anion 2ΠD∞h
328 O2-- dioxygen dianion   
329 O2+ diatomic oxygen cation 2ΠgD∞h
330 SO Sulfur monoxide 3ΣC∞v
331 SO Sulfur monoxide 1ΣC∞v
332 SO+ sulfur monoxide cation 2ΠC∞v
333 S2 Sulfur diatomic 3ΣgD∞h
334 SeO Selenium monoxide 3ΣC∞v
335 Se2 Selenium diatomic 3ΣgD∞h
336 LiOH lithium hydroxide 1ΣC∞v
337 BeOH beryllium monohydroxide 2A'Cs
338 BeOH beryllium monohydroxide 2ΣC∞v
339 HBO Boron hydride oxide 1ΣC∞v
340 HBS hydrogen boron sulfide 1ΣC∞v
341 COH Hydroxymethylidyne   
342 COH+ Carbon Monoxide, protonated 1ΣC∞v
343 HCO Formyl radical 2A'Cs
344 HCO- formyl anion 1A'Cs
345 HCO+ Formyl cation 1ΣC∞v
346 HNO Nitrosyl hydride 1A'Cs
347 HNO+ Nitrosyl hydride cation 2A'Cs
348 NOH Hydroxyimidogen 3A"Cs
349 NOH+ O-protonated nitric oxide 2A'Cs
350 HO2 Hydroperoxy radical 2A"Cs
351 HO2+ Hydroperoxy cation 3A"Cs
352 HSO+ Sulfur Monoxide, S-protonated   
353 SOH Sulfur Hydroxide   
354 SOH+ Sulfur Monoxide, protonated   
355 H2CO Formaldehyde 1A1C2v
356 H2CO- formaldehyde anion 2A'Cs
357 H2CO- formaldehyde anion   
358 H2CO+ formaldehyde cation 2B2C2v
359 H2CS Thioformaldehyde 1A1C2v
360 H2CS- thioformaldehyde anion   
361 H2CS- thioformaldehyde anion   
362 H2CS+ thioformaldehyde cation 2B2C2v
363 H2CSe Selenoformaldehyde   
364 H2NO nitroxide 2B1C2v
365 H2NO nitroxide 2A'Cs
366 H2O2 Hydrogen peroxide 1AC2
367 H2O2 Hydrogen peroxide 1AgC2h
368 H2OO water oxide   
369 HOSH hydrogen thioperoxide   
370 H2S2 Disulfane 1AC2
371 H2S2+ hydrogen disulfide cation 2BgC2h
372 H2Se2 hydrogen diselenide   
373 CH2OH Hydroxymethyl radical 2AC1
374 CH2OH+ hydroxymethyl cation 1A'Cs
375 CH3O- methoxy anion 1A1C3v
376 CH3O+ Methoxy cation 3A1C3v
377 H2CSH+ Thioformaldehyde, protonated 1A'Cs
378 NH2OH hydroxylamine 1A'Cs
379 NH2OH+ Hydroxylamine cation   
380 NH2SH Thiohydroxylamine   
381 NH2SH Thiohydroxylamine   
382 NH3S sulfidoazane   
383 CH3OH Methyl alcohol 1A'Cs
384 CH3OH- Methyl alcohol anion 2A'Cs
385 CH3OH- Methyl alcohol anion 2A'CS eclipsed
386 CH3OH+ Methyl alcohol cation 2A"Cs
387 CH3SH Methanethiol 1A'Cs
388 CH3SH+ Methanethiol cation 2A"Cs
389 SiH3OH silanol   
390 NH2OH2+ protonated hydroxylamine   
391 NH3OH+ N-protonated hydroxylamine   
392 H2OH2O water dimer 1A'Cs
393 CH3SH2+ protonated methylsulfide 1A'Cs
394 H5O2+ Dihydroxonium ion 1AC2
395 LiF lithium fluoride 1ΣC∞v
396 LiCl lithium chloride 1ΣC∞v
397 NaF sodium fluoride 1ΣC∞v
398 NaF+ sodium fluoride cation 2ΣC∞v
399 NaCl Sodium Chloride 1ΣC∞v
400 LiBr Lithium Bromide 1ΣC∞v
401 LiF+ lithium fluoride cation 2ΠC∞v
402 MgF+ magnesium fluoride cation 1ΣC∞v
403 TiCl Titanium Monochloride 4ΣC∞v
404 ZnF Zinc monofluoride 2ΣC∞v
405 BF Boron monofluoride 1ΣC∞v
406 AlF Aluminum monofluoride 1Σ+C∞v
407 AlCl Aluminum monochloride 1ΣC∞v
408 ScF Scandium monofluoride 1ΣC∞v
409 GaF Gallium monofluoride 1ΣC∞v
410 GaF+ Gallium monofluoride cation 2ΣC∞v
411 AlBr Aluminum monobromide   
412 GaCl Gallium monochloride 1ΣGC∞v
413 GaCl+ Gallium monochloride cation 2ΣC∞v
414 GaBr Gallium monobromide   
415 CF Fluoromethylidyne 2ΠC∞v
416 SiF silicon monofluoride 2ΠC∞v
417 SiF+ silicon monofluoride cation 1ΣC∞v
418 SiCl Clorosilylidyne 2ΠC∞v
419 CBr Carbon monobromide 2ΠC∞v
420 GeF Germanium monofluoride 2ΠC∞v
421 GeF+ Germanium monofluoride cation 1ΣC∞v
422 GeCl Germanium monochloride 2ΠC∞v
423 GeCl+ Germanium monochloride cation   
424 SiBr Silicon monobromide 2ΠC∞v
425 SiBr+ Silicon monobromide cation   
426 NCl nitrogen monochloride 3ΣC∞v
427 AsF Arsenic monofluoride 3ΣC∞v
428 AsCl Arsenic monochloride 3ΣC∞v
429 PBr Phosphorus monobromide   
430 FO Oxygen monofluoride 2ΠC∞v
431 ClO Monochlorine monoxide 2ΠC∞v
432 ClO+ chlorine monoxide cation 3ΣC∞v
433 SF Monosulfur monofluoride 2ΠC∞v
434 SF+ sulfur monofluoride cation 3ΣC∞v
435 SCl sulfur monochloride 2ΠC∞v
436 SCl+ sulfur monochloride cation 3ΣgC∞v
437 BrO Bromine monoxide 2ΠC∞v
438 BrO+ Bromine monoxide cation   
439 SeF Selenium monofluoride 2ΠC∞v
440 SBr Sulfur monobromide radical   
441 SBr+ Sulfur monobromide cation   
442 SeCl Selenium monochloride 2ΠC∞v
443 SeBr Selenium monobromide   
444 BrCl Bromine monochloride 1ΣC∞v
445 F2 Fluorine diatomic 1ΣgD∞h
446 F2- flourine diatomic anion 2ΣuD∞h
447 F2+ flourine diatomic cation 2ΠgD∞h
448 ClF Chlorine monofluoride 1Σ+C∞v
449 ClF+ clorine monofluoride cation 2ΠC∞v
450 Cl2 Chlorine diatomic 1ΣgD∞h
451 Cl2- chlorine diatomic anion 2ΣuD∞h
452 Cl2+ chlorine diatomic cation 2ΠgD∞h
453 BrF Bromine monofluoride 1ΣC∞v
454 Br2 Bromine diatomic 1ΣgD∞h
455 Br2- bromine diatomic anion 2ΣuD∞h
456 Br2+ bromine diatomic cation 2ΠgD∞h
457 HCF Fluoromethylene 1A'Cs
458 HCF Fluoromethylene 3A"Cs
459 HSiF fluorosilylene   
460 HSiCl Chlorosilylene   
461 HSiBr monobromosilylene   
462 HOF Hypofluorous acid 1A'Cs
463 HOCl hypochlorous acid 1A'Cs
464 HOCl+ hypochlorous acid cation   
465 HOBr Hypobromous acid 1A'Cs
466 F2H+ Fluorine, protonated 1A'Cs
467 ClFH+ Chlorine fluoride, F-protonated   
468 FClH+ Chlorine fluoride, Cl-protonated   
469 Cl2H+ Chlorine, protonated 1A'Cs
470 CH2Br bromomethyl radical   
471 CH2F fluoromethyl radical 2ACs
472 CH2F+ fluoromethyl cation   
473 CH2Cl+ chloromethyl cation   
474 CH2Cl chloromethyl radical 2A'Cs
475 CH2Cl chloromethyl radical 2B1C2v
476 NH2Cl chloramine 1A'Cs
477 CH3F+ methyl fluoride cation   
478 CD3F methylfluoride-d3 1A1C3v
479 CH3F Methyl fluoride 1A1C3v
480 CH3Cl Methyl chloride 1A1C3v
481 CH3Cl+ Methyl chloride cation   
482 SiH3F monofluorosilane 1A1C3v
483 SiH3Cl chlorosilane 1A1C1
484 CH3Br methyl bromide 1A1C3v
485 GeH3F monofluorogermane   
486 GeH3Cl monochlorogermane   
487 SiH3Br bromosilane 1A1C3v
488 NH3Cl+ protonated monochloroammonia   
489 CH3ClH+ methyl chloride, protonated   
490 NH4Cl Ammonium chloride   
491 LiNe+ Lithium Neon cation   
492 Ne2+ Neon diatomic cation 2ΣuD∞h
493 Ar2 Argon diatomic 1SgD∞h
494 Ar2+ Argon diatomic cation 2ΣuD∞h
495 Li3 Lithium trimer 2B2C2v
496 Li3+ Lithium trimer cation 1A1'D3h
497 C3 carbon trimer 1ΣgD∞h
498 C3 carbon trimer 1A1C2v
499 SiC2 Silicon dicarbide   
500 C3H3 cyclopropenyl radical 2A'Cs
501 C3H4 cyclopropene 1A1C2v
502 CH2CCH2 allene 1A1D2d
503 CH3CCH propyne 1A'C3v
504 C3H5 Allyl radical 2A2C2v
505 C3H5 Allyl radical 2A"Cs
506 C3H6 Cyclopropane 1A1'D3h
507 CH2CHCH3 Propene 1A'Cs
508 C3H7 n-Propyl radical 2A"C1
509 C3H7+ cyclopropane, protonated   
510 CH3CHCH3 Isopropyl radical 2AC2
511 CH3CHCH3+ Isopropyl cation 1AC2
512 C3H8 Propane 1A1C2v
513 Si3H8 trisilane   
514 LiCN lithium cyanide 1ΣC*V LiCN
515 LiCN lithium cyanide 1A'Cs
516 LiCN lithium cyanide 1ΣC*V LiNC
517 NaCN Sodium Cyanide 1ΣC∞v
518 NaCN Sodium Cyanide 1ACs
519 NaCN Sodium Cyanide 1ΣC∞v
520 ZnCN Zinc monocyanide 2ΣC∞v
521 ZnNC Zinc isocyanide 2ΣC∞v
522 AlCN Aluminum monocyanide   
523 AlNC Aluminum isocyanide   
524 CNN Diazocarbene   
525 N3 azide radical 2ΠgD∞h
526 N3+ azide cation 3ΣgD∞h
527 N3+ azide cation 3ΣC∞v
528 HCCN cyanomethylene 3A"Cs
529 HCCN cyanomethylene 3ΣC∞v
530 HCCN cyanomethylene   
531 HN3 hydrogen azide 1A'Cs
532 HN3+ Hydrazoic acid cation   
533 HNCNH diiminomethane 1AC2
534 NH2CN cyanamide 1A1C2v
535 HNNNH+ 1,2-Triazadienium   
536 NH2NN+ hydrazoic acid, protonated   
537 CH3CN Acetonitrile 1A1C3v
538 CH3CN- acetonitrile anion 2EC3v
539 CH3CN- acetonitrile anion 2A'Cs
540 CHNCH2 2H-Azirine   
541 CHNHCH 1H-Azirine   
542 H2CCNH Ethenimine   
543 H2CNCH methyleneaminomethylene   
544 HCCNH2 Ethynamine   
545 HCNCH2+ 2H-Azirine cation   
546 HNCNH2+ diiminomethane, protonated 1A'Cs
547 NCNH3+ Cyanamide, protonated 1A1C3v
548 NH2CNH+ cyanamide, cn protonated   
549 NH3CN+ cyanamide, amine protonated   
550 CH2CHNH vinylazine 2A"CS cis
551 CH2CHNH vinylazine 2A"CS trans
552 C2H5NH+ Protonated Aziridine 1A1C2v
553 C2H6N+ aziridine, protonated 1A1C2v
554 CH3CH2NH2 Ethylamine   
555 CH3PHCH3 dimethylphosphine 1A'Cs
556 (CH3)2NH2+ dimethylammonium cation 1A1C2v
557 CH3CH2NH3+ ethylamine, protonated 1A'Cs
558 Li2O dilithium oxide 1ΣgD∞h
559 Li2S dilithium sulfide 1ΣGD∞h
560 Li2S dilithium sulfide 1A1C2v
561 Na2O disodium monoxide 1ΣgLinear
562 Na2O disodium monoxide 1A1C2v
563 Na2S Sodium sulfide   
564 Na2S Sodium sulfide   
565 LiO2 Lithium dioxide   
566 NaO2 Sodium superoxide   
567 CCO Dicarbon monoxide 3ΣC∞v
568 CCO Dicarbon monoxide 1ΠC∞v
569 NCO isocyanato radical 2ΠC∞v
570 N2O Nitrous oxide 1ΣC∞v
571 N2O- Nitrous oxide anion 2A'Cs
572 CO2 Carbon dioxide 1ΣgD∞h
573 CO2+ Carbon dioxide cation 2ΠC∞v
574 OCS Carbonyl sulfide 1ΣC∞v
575 CS2 Carbon disulfide 1ΣgD∞h
576 CS2- Carbon disulfide anion 2A1C2v
577 TiO2 Titanium dioxide 1A1C2v
578 SiS2 Silicon disulfide 1ΣGD∞h
579 GeO2 Germanium dioxide 1ΣgD∞h
580 OCSe Carbonyl selenide 1ΣC∞v
581 SCSe Carbon sulfide selenide   
582 CSe2 Carbon diselenide 1A1D∞h
583 NO2 Nitrogen dioxide 2A1C2v
584 NO2+ Nitrogen dioxide cation 1ΣGD∞h
585 NSO sulfinyl amidogen   
586 SNO Nitrogen oxide sulfide   
587 O3 Ozone 1A1Cs
588 SO2 Sulfur dioxide 1A1C2v
589 SSO Disulfur monoxide 1A'Cs
590 S3 Sulfur trimer 1A1C2v
591 S3 Sulfur trimer   
592 S3+ Sulfur trimer cation 2B2C2v
593 SeO2 Selenium dioxide 1A1C2v
594 SeO2+ Selenium dioxide cation 2A1C2v
595 HCCO ketenyl radical 2ΠC∞v
596 HCCO ketenyl radical 2A"Cs
597 HCNO fulminic acid 1ΣC∞v
598 HCNO fulminic acid 1A'Cs
599 HNCS Isothiocyanic acid   
600 HSCN thiocyanic acid 1A'Cs
601 HNNO+ Nitrous oxide, N-protonated 1A'Cs
602 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
603 HOCO Hydrocarboxyl radical 1A'cis
604 HOCO Hydrocarboxyl radical 1A'trans
605 O3H+ protonated ozone 1A'Cs
606 O3H+ protonated ozone   
607 SO2H+ protonated sulfur dioxide 1A'Cs
608 C2H2O Oxirene 1A1C2v
609 CH2CO Ketene 1A1C2v
610 CH2CS Thioketene   
611 Be(OH)2 Beryllium hydroxide   
612 NH2NO Nitrosamide 1AC1
613 H2COO Dioxymethyl radical 2A'Cs
614 H2COO+ dioxymethyl cation 2A'Cs
615 HCOOH Formic acid 1A'Cs
616 HCOOH Formic acid   
617 HSSSH trisulfane 1A'Cs
618 CH2BOH hydroxy(methylene)borane 1A'Cs
619 BH3CO Borane carbonyl 1A1C3v
620 CH3BO Borane, methyloxo- 1A1C3v
621 CH2COH+ ketene, protonated   
622 CH2NOH formaldoxime 1A'Cs
623 CH3NO nitrosomethane 1A'Cs
624 CHONH2 formamide 1A'Planar
625 CHONH2 formamide 1ANon-Planar
626 CNOH3 1,2-oxaziridine 1AC1
627 HOCHNH hydroxymethylimine 1A'CS H all up
628 HOCHNH hydroxymethylimine 1A'CS CH up
629 CHSNH2 thioformamide   
630 NHCHSH Methanimidothioic acid   
631 C2H4O Ethylene oxide 1A1C2v
632 C2H4O+ ethylene oxide cation   
633 CH3CHO Acetaldehyde 1A'Cs
634 CH3CHO+ acetaldehyde cation   
635 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
636 C2H4S Thiirane 1A1C2v
637 CH2CHSH Ethenethiol   
638 CH3CHS Thioacetaldehyde 1A'C1
639 NH2CHOH+ Formamide, O-protonated   
640 CH3SSH Hydrogen methyl disulfide   
641 HSCH2SH Methanedithiol   
642 C2H4OH+ ethylene oxide, protonated 1A'Cs
643 CH3CHOH 1-hydroxy-ethyl radical 2AC1
644 CH3CHOH+ acetaldehyde, protonated 1A'Cs
645 NH2CH2OH aminomethanol   
646 CH3CH2OH Ethanol 1A'Cs
647 CH3OCH3 Dimethyl ether 1A1C2v
648 CH3CH2SH ethanethiol 1A'Cs
649 CH3CH2SH ethanethiol 1AC1
650 CH3SCH3 Dimethyl sulfide 1A1C2v
651 CH3SCH3+ dimethyl sulfide cation   
652 CH3SeCH3 dimethylselenide 1A1C2v
653 CuF2 Copper difluoride 2ΠgD∞h
654 CNF iso cyanogen fluoride 1ΣC∞v
655 BrCN Cyanogen bromide 1ΣC∞v
656 FBO Boron monofluoride monoxide   
657 BeBr2 Beryllium bromide   
658 FCO Carbonyl fluoride 2A'Cs
659 FCO+ Carbonyl fluoride cation 1ΣC∞v
660 ClCO carbonyl monochloride 2A'Cs
661 BF2 Boron difluoride radical 2A1C2v
662 FNO Nitrosyl fluoride 1A'Cs
663 ClNO Nitrosyl chloride 1A'Cs
664 FNS Thionitrosyl fluoride 1A'Cs
665 FSN Thiazyl fluoride 1A'Cs
666 OPCl Phosphorus oxychloride   
667 CF2 Difluoromethylene 1A1D∞h
668 CFCl chlorofluoromethylene 1A'Cs
669 SiF2 Silicon difluoride 1A1C2v
670 SiF2+ Silicon difluoride cation 2A1C2v
671 GeCl2 Germanium dichloride 1A1C2v
672 CBr2 dibromomethylene 1A1C2v
673 CBr2 dibromomethylene 3B1C2v
674 FOO+ Fluorine dioxide cation   
675 OClO Chlorine dioxide 2B1D∞h
676 OClO- Chlorine dioxide anion 1A'Cs
677 ClSO Sulfur chloride oxide 2A"Cs
678 BrOO Bromine dioxide   
679 OBrO Bromine dioxide radical 2B1C2v
680 PF2 Phosphorus difluoride   
681 PF2+ Phosphorus difluoride cation   
682 FClO chlorosyl fluoride 1A'Cs
683 ClOF Chlorine hypofluorite 1A'Cs
684 SF2 sulfur difluoride 1A1C2v
685 SeF2 Selenium difluoride   
686 SeCl2 Selenium Dichloride   
687 SBr2 Sulfur dibromide   
688 SeBr2 Selenium dibromide   
689 Br3- tribromide anion   
690 SFCl Sulfur chloride fluoride   
691 HCCF Fluoroacetylene 1ΣC∞v
692 HCCCl Chloroacetylene 1ΣC∞v
693 HCCBr bromoacetylene 1ΣC∞v
694 HFCO+ formyl fluoride cation 2A'Cs
695 CHCl2 dichloromethyl radical 2B1C2v
696 CHCl2 dichloromethyl radical 2A'Cs
697 CHF2 difluoromethyl radical 2ACs
698 CHF2+ difluoromethyl cation   
699 CHFCl Chlorofluoromethyl radical   
700 CHFCl+ Chlorofluoromethyl cation   
701 CHCl2+ dichloromethyl cation   
702 CHBr2 dibromomethyl radical   
703 NHF2 difluoramine   
704 NHCl2 dichloroamine   
705 CH2F2 Methane, difluoro- 1A1C2v
706 SiH2F2 difluorosilane   
707 CH2Cl2 Methylene chloride 1A1C2v
708 CH2BrF Methane, bromofluoro- 1A'Cs
709 CH2BrCl Methane, bromochloro- 1A'Cs
710 CH2Br2 dibromomethane 1A1C2v
711 SiH2Cl2 dichlorosilane 1A1C2v
712 CH3MgBr Methyl Magnesium Bromide   
713 CH2CHF Ethene, fluoro- 1A'Cs
714 CH2FOH fluoromethanol   
715 CH2CH2Cl 2-chloroethyl radical 2A'Cs
716 CHClCH3 1-chloroethyl radical 2AC1
717 C2H5Br Ethyl bromide 1A'Cs
718 B4H10 Tetraborane(10) 1A1C2v
719 C4 Carbon tetramer 3ΣgD∞h
720 C4 Carbon tetramer   
721 C4H2 Diacetylene 1ΣgD∞h
722 C4H2+ diacetlyene cation 2ΠgD∞h
723 C4H4 Tetrahedrane   
724 C4H6 1-Methylcyclopropene 1AC1
725 CHCCH2CH3 1-Butyne 1A'Cs
726 CH3CHCHCH2 methylallyl radical 2A"Cs
727 C4H8 methylcyclopropane 1A'Cs
728 CH2CHCH2CH3 1-Butene 1AC1
729 CH3CH2CH2CH3 Butane 1AgAnti
730 CH3CH2CH2CH3 Butane 1AGauche
731 Li3N trilithium nitride 1A'D3h
732 Li3N trilithium nitride 1A1C3v
733 C2N2 Cyanogen 1ΣgD∞h
734 As4 Arsenic tetramer 1A1Td
735 HCCCN+ Cyanoacetylene cation 2ΠC∞v
736 H2CNCN cyanamide, methylene   
737 HNCCNH Ethenediimine   
738 C3H3N+ acrylonitrile cation 2A"Cs
739 CH3N3 methyl azide 1A'Cs
740 NH2CCNH2 Diaminoacetylene 1AC2
741 NH2CH2CN Aminoacetonitrile 1A'Cs
742 CH3NHN2+ methyl azide, protonated 1AC1
743 C2H5CN ethyl cyanide 1A'Cs
744 C4H6 Bicyclo[1.1.0]butane 1A1C2v
745 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
746 H2NCHCHNH2 diaminoethylene   
747 CH7N3 triaminomethane   
748 C4H8 cyclobutane 1A1D2d
749 NH2CH2CH2CH3 1-Propanamine 1A'Cs
750 P(CH3)3 trimethylphosphine 1A1C3v
751 N(SiH3)3 trisilylamine   
752 (CH3)3NH+ protonated trimethyl amine   
753 C3H7NH3+ n-propylamine, protonated 1A'Cs
754 C3O Tricarbon monoxide 1ΣC∞v
755 ONNO NO dimer 1Agtrans C2H
756 ONNO NO dimer 1A1cis C2V
757 S2N2 Disulfur dinitride 1AGD2h
758 CS3-- Carbonotrithioate   
759 NO3- nitrate anion 1A1'D3h
760 SO3 Sulfur trioxide 1A1'D3h
761 SO3-- Sulfate dianion   
762 S4 Sulfur tetramer   
763 S4 Sulfur tetramer   
764 S4 Sulfur tetramer   
765 HNO3 Nitric acid 1A'Cs
766 NH2NO2 nitramide 1A'Cs
767 C3H2O Propadienal   
768 C3H2O Propadienal   
769 C2H2O2 Ethanedial 1AgC2h
770 H2SO3 Sulfurous acid 1A'Cs
771 C2H3NO Nitrosoethylene   
772 CH3NCO methylisocyante   
773 HOCH2CN cyanomethanol   
774 CH3NO2 Methane, nitro- 1A'Cs
775 NH2COOH Carbamic acid 1A'Cs
776 NH2COOH Carbamic acid 1AC1
777 H3AlO3 Aluminum hydroxide   
778 CH2CHCHO Acrolein 1A'Cs
779 CH2CHCHO Acrolein   
780 NH2CONH2 Urea 1A1C2v
781 NH2COOH2+ Carbamic acid, O-protonated 1AC1
782 NH3COOH+ protonated Carbamic acid 1A'Cs
783 CH3COCH2 Acetonyl radical 2A"Cs
784 CH2C(OH)NH2 1-amino vinyl alchohol   
785 CH3C(OH)=NH Ethaninidic acid   
786 CH3CHNOH Acetaldoxime 1A'CS cis
787 HCONHCH3 N-methylformamide 1A'CS cis
788 HCONHCH3 N-methylformamide 1A'CS trans
789 CH3CSNH2 Ethanethioamide   
790 CH5N2O+ urea, N-protonated 1A'Cs
791 H2NCOHNH2+ urea, protonated 1A'Cs
792 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
793 C3H5OH Cyclopropanol 1AC1
794 C3H6O 2-Propen-1-ol 1AC1
795 C3H6O Acetone enol 1A'Cs
796 C3H6O Oxetane 1A1C2v
797 C3H6O Oxetane 1A'Cs
798 CH3CH2CHO Propanal 1A'Cs
799 CH3COCH3 Acetone 1A1C2v
800 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
801 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
802 C3H7OH 1-Propanol   
803 CH3OC2H5 Ethane, methoxy- 1A'Cs
804 Li2F2 Lithium fluoride dimer   
805 FNO2 Nitryl fluoride 1A1C2v
806 FONO Nitrosyl hypofluorite 1A'CS cis
807 ClONO chlorine nitrite 1A'CS cis
808 CF2O Carbonic difluoride 1A1C2v
809 CF2O+ Carbonic difluoride cation   
810 BF3+ boron trifluoride cation 2B2C2v
811 BF3+ boron trifluoride cation   
812 BClF2 Chlorodifluoroborane   
813 ScF3 Scandium trifluoride 1A1'D3h
814 BCl3 Borane, trichloro- 1A1'D3h
815 BCl3+ Boron Trichloride cation   
816 GaF3 Gallium trifluoride 1A1'D3h
817 GaCl3 Gallium trichloride 1A1'D3h
818 CF3- Trifluoromethyl anion 1A1C3v
819 CF3+ Trifluoromethyl cation 1A1'D3h
820 CF2Cl difluorochloromethyl radical   
821 SiF3 Silicon trifluoride radical 2A1C3v
822 SiF3+ Silicon trifluoride cation 1A1'D3h
823 CFCl2 dichlorofluoromethyl radical   
824 CBr3 tribromomethyl radical   
825 ClO2F Chloryl fluoride 1A'Cs
826 ClOOCl Dichlorine dioxide 1AC2
827 SSCl2 Thiothionyl chloride   
828 NF3 Nitrogen trifluoride 1A1C3v
829 NCl3 nitrogen trichloride 1A1C3v
830 AsCl3 Arsenous trichloride 1A1C3v
831 NBr3 Nitrogen Tribromide 1A1C3v
832 ClF3 Chlorine trifluoride 1A1'D3h
833 ClF3 Chlorine trifluoride 1A1C2v
834 HClO3 Chloric Acid 1A'Cs
835 HClO3 Chloric Acid 1AC1
836 CHF3 Methane, trifluoro- 1A1C3v
837 SiHF3 trifluorosilane   
838 CHBrF2 Methane, bromodifluoro- 1A'Cs
839 CHFClBr fluorochlorobromomethane 1AC1
840 CHBrCl2 Methane, bromodichloro- 1A'Cs
841 CHBr2F dibromofluoromethane   
842 NF3H+ protonated nitrogen trifluoride 1A1C3v
843 AsF3H+ Arsenic trifluoride, protonated   
844 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
845 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
846 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
847 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
848 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
849 C2H4F2 1,2-difluoroethane 1AgC2H anti
850 C2H4F2 1,2-difluoroethane 1AC2 gauche
851 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
852 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
853 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
854 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
855 CH2BrCH2Cl 1-bromo-2-chloroethane   
856 CH2BrCH2Cl 1-bromo-2-chloroethane   
857 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
858 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
859 CH2CHCH2F Allyl Fluoride   
860 CH2CHCH2F Allyl Fluoride   
861 CH3CHCHF trans-1-Fluoro-1-propene   
862 CH2FCH2OH 2-fluoroethanol   
863 CH2ClCH2OH 2-Chloroethanol 1A'Cs
864 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
865 CH2FCH2CH3 1-Fluoropropane 1A'Cs
866 CH2FCH2CH3 1-Fluoropropane   
867 CH3CHFCH3 2-Fluoropropane 1A'Cs
868 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
869 B5H9 pentaborane9   
870 C5H4 pentatetraene   
871 C5H6 Propellane 1A1D3h
872 C5H8 Bicyclo[1.1.1]pentane   
873 C5H8 Ethenylcyclopropane 1A'Cs
874 CH2N4 1H-Tetrazole 1A'Cs
875 C3H3N2 imidazolyl radical 2B1C2v
876 C3H3N2- imidizolyl anion 1A1C2v
877 C4H4N pyrrolide radical 2A2C2v
878 C4H4N- pyrrolide anion 1A1C2v
879 C3H4N2 1H-Imidazole 1A'Cs
880 C3H4N2 2H-Imidazole 1A1C2v
881 C3H4N2 4H-Imidazole 1A'Cs
882 C4H5N Pyrrole 1A1C2v
883 C4H6N+ pyrrole, alpha-protonated 1A'Cs
884 C4H6N+ pyrrole, beta-protonated 1A'Cs
885 C4H6N+ pyrrole, protonated 1A1C2v
886 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
887 CH3CH2CH2CN Butanenitrile 1A'Cs
888 NH(C2H5)2 diethylamine 1A'Cs
889 C3O2 Carbon suboxide 1ΣGD∞h
890 B2O3 diboron trioxide   
891 B2O3 diboron trioxide   
892 MgCO3 Magnesium Carbonate 1A1C2v
893 BeCO3 Beryllium Carbonate 1A1C2v
894 HSO4- bisulfate anion 1A'Cs
895 CHOOCHO diformyl ether   
896 C3H3NO Isoxazole 1A'Cs
897 C3H3NO Oxazole 1A'Cs
898 C3H3NS Thiazole   
899 C4H4O Furan 1A1C2
900 CH3COCCH 3-butyn-2-one 1A'Cs
901 C4H4Se selenophene   
902 CH3OCH2CN Methoxyacetonitrile 1A'Cs
903 CH3OCH2CN Methoxyacetonitrile 1AC1
904 CH3SO2NH2 methanesulfonamide 1A'Cs
905 CH2CHSCHCH2 Divinyl sulfide   
906 CH3CH2COOH Propanoic Acid 1A'Cs
907 HCOOC2H5 Ethyl formate 1A'Cs
908 C2H6O2S Dimethyl sulfone 1A1C2v
909 C4H8S Thiophene, tetrahydro- 1AC1
910 C4H10O 1-Butanol 1A'Cs
911 C4H10O Ethoxy ethane 1A1C2v
912 C4H10O Methyl propyl ether 1AC1
913 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
914 C4H9SH 1-Butanethiol   
915 BrONO2 Bromine nitrate 1A'Cs
916 CF3Cl Methane, chlorotrifluoro- 1A1C3v
917 CF2Cl2 difluorodichloromethane 1A1C2v
918 TiF4 Titanium tetrafluoride 1A1Td
919 CF3Br Bromotrifluoromethane 1A1C3v
920 GeF4 Germanium tetrafluoride 1A1Td
921 CCl4 Carbon tetrachloride 1A1Td
922 CBrCl2F bromodichlorofluoromethane   
923 CBr2F2 Methane, dibromodifluoro- 1A'C2v
924 CBr2ClF dibromochlorofluoromethane   
925 CBr2Cl2 dibromodichloromethane 1A1C2v
926 CFBr3 fluorotribromomethane 1A1C3v
927 CBr3Cl tribromochloromethane 1A1C3v
928 SiBr4 Silicon tetrabromide 1A1Td
929 GeBr4 Germanium tetrabromide   
930 ClOF3 Chlorine trifluoride oxide 1A'Cs
931 SF4 Sulfur tetrafluoride 1A1C2v
932 SeF4 Selenium tetrafluoride   
933 SCl4 Sulfur tetrachloride   
934 CH2ClCCCl 1,3-dichloropropyne   
935 CHCl2CCH 3,3-dichloropropyne   
936 CHCl2CHO dichloroacetaldehyde   
937 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
938 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
939 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
940 SiH3CCl3 (trichloromethyl)silane 1A1C3v
941 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
942 CH2FCH2CH2F 1,3-difluoropropane   
943 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
944 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
945 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
946 C2H2N2O Furazan   
947 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
948 NH3BF3 Amminetrifluoroboron 1A1C3v
949 C6H2 hexatriyne 1ΣgD∞h
950 C6H6 Prismane   
951 C6H6 1,2,4,5-Hexatetraene 1AgC2h
952 C6H6 Benzene 1A1gD6h
953 C6H6 Benzvalene 1A1C2v
954 C6H6 Dewar Benzene   
955 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
956 C6H6 Trimethylenecycopropane 1A'D3h
957 C6H7+ benzene, protonated 1A1C2v
958 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
959 C6H10 1,5-Hexadiene 1AgC2
960 C6H10 3-Hexyne 1A1C2v
961 C6H12 (E)-hex-3-ene 1AGCi
962 C6H12 (Z)-hex-3-ene 1AC2
963 C6H12 2,3-dimethylbut-1-ene 1A'C2
964 C6H12 hex-1-ene 1A'Cs
965 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
966 C4H2N2 Fumaronitrile 1AgC2h
967 C5H6N+ Pyridinium 1A1C2v
968 MgSO4 Magnesium Sulfate 1A1C2v
969 C3H2O3 vinylene carbonate   
970 C2H2O4 Oxalic Acid 1AgC2h
971 C2H4N2S2 Ethanedithioamide 1AGC2h
972 C2H4CO3 Ethylene carbonate 1A1C2v
973 C2H4CO3 Ethylene carbonate 1AC2
974 C2H4O4 Formic acid dimer 1AGC2h
975 C5H6O 2H-Pyran   
976 C5H6O Pentadienal   
977 C4H6O2 γ–Butyrolactone 1AC1
978 C3H6O3 1,3,5-Trioxane 1A1C1
979 C3H6S3 1,3,5-Trithiane 1A1C3v
980 C5H8O Cyclopentanone 1AC2
981 C5H8O Methyl cyclopropyl ketone 1A'Cs
982 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
983 C4H8O2 Ethyl acetate 1A'Cs
984 C5H10O 2-methylbutyraldehyde 1AC1
985 C5H10O 3-Pentanone 1A1C2v
986 C4F2 difluorobutadiyne   
987 ClCOClCO Oxalyl chloride 1AGC2h
988 B2Cl4 Diboron tetrachloride 1A1D2
989 C2ClF3 Ethene, chlorotrifluoro-   
990 CF2CCl2 difluorodichloroethylene 1A1C2v
991 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
992 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
993 C2Br4 tetrabromoethene   
994 CF3OF Trifluoromethylhypofluorite 1A'Cs
995 SiF5- silicon pentafluoride anion   
996 SOF4 Sulfur tetrafluoride oxide 1A1C2v
997 PF5 Phosphorus pentafluoride 1A1'D3h
998 SF5+ pentafluoro sulfur cation 1A1'D3h
999 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1000 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1001 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1002 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1003 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1004 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1005 C4H3ClO Furan, 2-chloro 1A'Cs
1006 C4H3ClO Furan,3-chloro 1A'Cs
1007 C4H8O2 Butanoic acid 1AC1
1008 C7H7 cycloheptatrienyl radical 2A2C2v
1009 C7H7+ cycloheptatrienyl cation 1A1'D7h
1010 CH(CN)3 tricyanomethane   
1011 HN=C=C(CN)2 Dicyanoketenimine   
1012 C5H4O2 furfural 1A'OCCO cis
1013 C5H4O2 furfural 1A'OCCO trans
1014 C6H6O 2,5-Cyclohexadienone 1A1C2v
1015 HO2CCHNH2CH2OH Serine 1AC1
1016 C5H8O2 Acetylacetone 1AC2
1017 C7H10 Norbornene   
1018 C6H12O Oxepane   
1019 F2CCCF2 tetrafluoroallene   
1020 CF3COO- trifluoro acetate anion 1A'Cs
1021 PF6 Hexafluorophosphate neutral 2B2C2v
1022 PF6- Hexafluorophosphate ion 1A1GOh
1023 SF6 Sulfur Hexafluoride 1A1GOh
1024 SeF6 Selenium hexafluoride 1A1GOh
1025 SF5Cl sulfur chloropentafluoride 1A1C4v
1026 CF3CHF2 pentafluoroethane 1A'Cs
1027 C8H6 Calicene 1A1C2v
1028 C8H8 cubane 1A1GOh
1029 C6H12N2 Triethylenediamine 1A1D3
1030 S4N4 Tetrasulfur tetranitride   
1031 C6H5CHO benzaldehyde 1A'Cs
1032 C5H9NO2 Proline 1AC1
1033 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1034 C2Cl6 hexachloroethane 1A1gD3d
1035 C6H4F2 1,4-difluorobenzene 1AgD2h
1036 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1037 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1038 C6H4Cl2 1,4-dichlorobenzene   
1039 C6H5NO nitrosobenzene 1A'Cs
1040 C(CN)4 tetracyanomethane 1A1Td
1041 C3H3N3O3 cyanuric acid 1A1'D3h
1042 C3F6 hexafluoropropene   
1043 C8H18O 1-Octanol   
1044 C10H8 Azulene 1A1C2v
1045 C10H8 naphthalene 1AgD2h
1046 C10H10 bullvalene   
1047 C10H22 Decane 1AGC2h
1048 B12H12-- Dodecahydrododecaborate(2-)   
1049 C12H8 biphenylene 1AgD2h
1050 S2F10 disulphur decafluoride   
1051 C13H10 Fluorene   
1052 C14H14 Bibenzyl 1AC2
1053 C12H10N2 azobenzene 1AGC2h
1054 C6H5COC6H5 benzophenone 1AC2

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 CaC Calcium monocarbide cac  
169 BC boron monocarbide bc  
170 BC- boron monocarbide anion bc-  
171 BC+ boron monocarbide cation bc+  
172 C2- carbon diatomic anion c2-  
173 SiC- silicon monocarbide anion sic-  
174 SiC+ silicon monocarbide cation sic+  
175 Si2 Silicon diatomic si2  
176 Si2- silcon diatomic anion si2-  
177 Si2+ silcon diatomic cation si2+  
178 Ge2 Germanium diatomic ge2  
179 C2H+ Ethynyl cation c2h+  
180 ZnCH2 Zinc methylene znch2  
181 CCH2 vinylidene vinylidene  
182 CuCH3 monomethyl copper cuch3  
183 ZnCH3 Zinc monomethyl znch3  
184 CH3CH methylmethylene ch3ch  
185 CH2SiH2 silaethylene ch2sih2  
186 C2H5+ Ethyl cation c2h5+  
187 CH3SiH3 methyl silane ch3sih3  
188 GeH3CH3 methyl germane geh3ch3  
189 C2H7+ Ethane, protonated c2h7+  
190 LiN+ Lithium Nitride cation lin+  
191 BeN Beryllium mononitride ben  
192 BeN- Beryllium mononitride anion ben-  
193 BN- boron nitride anion bn-  
194 AlN- aluminum mononitride anion aln-  
195 AlN+ aluminum mononitride cation aln+  
196 GaN Gallium mononitride gan  
197 BN+ boron nitride cation bn+  
198 AlN Aluminum nitride aln  
199 CN+ Cyano cation cn+  
200 CP Carbon monophosphide cp  
201 CP- carbon monophosphide anion cp-  
202 CP+ carbon monophosphide cation cp+  
203 SiN Silicon nitride sin  
204 SiN- silicon mononitride anion sin-  
205 SiN+ silicon mononitride cation sin+  
206 SiP- Silicon monophosphide anion sip-  
207 SiP+ Silicon monophosphide cation sip+  
208 TiN Titanium mononitride tin  
209 PN- phosphorus nitride anion pn-  
210 PN+ phosphorus nitride cation pn+  
211 P2- phosphorus diatomic anion p2-  
212 P2+ phosphorus diatomic cation p2+  
213 AsN Arsenic mononitride asn  
214 AsP Arsenic monophosphide asp  
215 SbN Antimony nitride sbn  
216 As2 Arsenic diatomic as2  
217 HNB hydrogen nitrogen boron hnb  
218 HNC hydrogen isocyanide hnc  
219 HCN- Hydrogen cyanide anion hcn-  
220 HCP Phosphaethyne hcp  
221 NNH Dinitrogen monohydride nnh  
222 HPO Hydrogen phosphorus oxide hpo  
223 HPO+ Hydrogen phosphorus oxide cation hpo+  
224 CNH2 Aminomethylidyne radical cnh2  
225 CNH2+ N-protonated hydrogen isocyanide cnh2+  
226 H2CN Dihydrogen cyanide radical h2cn  
227 H2CN+ hydrocyanonium cation h2cn+  
228 HCNH methyleneazane hcnh  
229 HCNH+ N-protonated HCN hcnh+  
230 P2H4 Diphosphine p2h4  
231 CH3PH2 Methyl phosphine ch3ph2  
232 CH3NH3+ protonated methylamine ch3nh3+  
233 LiO- lithium oxide anion lio-  
234 LiO+ lithium oxide cation lio+  
235 NaO- sodium oxide anion nao-  
236 NaO+ sodium oxide cation nao+  
237 KO Potassium monoxide ko  
238 KO+ Potassium monoxide cation ko+  
239 CuO Copper Monoxide cuo  
240 BeO beryllium oxide beo  
241 BeO- Beryllium monoxide anion beo-  
242 BeO+ Beryllium monoxide cation beo+  
243 BeS beryllium sulfide bes  
244 MgO magnesium oxide mgo  
245 MgO- magnesium oxide anion mgo-  
246 MgO+ magnesium oxide cation mgo+  
247 CaO Calcium monoxide cao  
248 MgS magnesium sulfide mgs  
249 MgS- magnesium sulfide anion mgs-  
250 MgS+ magnesium sulfide cation mgs+  
251 CaS Calcium sulfide cas  
252 ZnO zinc monoxide zno  
253 ZnS Zinc sulfide zns  
254 BeS- Beryllium monosulfide anion bes-  
255 BeS+ Beryllium monosulfide cation bes+  
256 BO- boron monoxide anion bo-  
257 AlO Aluminum monoxide alo  
258 AlO- Aluminum monoxide anion alo-  
259 AlO+ aluminum monoxide cation alo+  
260 BS boron sulfide bs  
261 BS- boron monosulfide anion bs-  
262 BS+ boron monosulfide cation bs+  
263 AlS Aluminum sulfide als  
264 AlS- aluminum monosulfide anion als-  
265 AlS+ aluminum monosulfide cation als+  
266 BO+ boron monoxide cation bo+  
267 CS carbon monosulfide cs  
268 CS- carbon monosulfide anion cs-  
269 CS+ carbon monosulfide cation cs+  
270 SiO- silicon monoxide anion sio-  
271 SiO+ silicon monoxide cation sio+  
272 SiS- silicon monosulfide anion sis-  
273 SiS+ silicon monosulfide cation sis+  
274 CSe- Carbon monoselenide anion cse-  
275 CSe+ Carbon monoselenide cation cse+  
276 NS- nitrogen sulfide anion ns-  
277 NS+ nitrogen sulfide cation ns+  
278 PO- phosphorus monoxide anion po-  
279 PO+ phosphorus monoxide cation po+  
280 PS- phosphorus monosulfide anion ps-  
281 PS+ phosphorus monosulfide cation ps+  
282 AsO Arsenic monoxide aso  
283 SO- sulfur monoxide anion so-  
284 S2- sulfur diatomic anion s2-  
285 S2+ sulfur diatomic cation s2+  
286 SeO- selenium monoxide anion seo-  
287 SeO+ selenium monoxide cation seo+  
288 SeS Selenium monosulfide ses  
289 SeS- selenium monosulfide anion ses-  
290 SeS+ selenium monosulfide cation ses+  
291 TeO Tellurium monoxide teo  
292 Se2- selenium diatomic anion se2-  
293 Se2+ selenium diatomic cation se2+  
294 Te2 Tellurium diatomic te2  
295 NaOH sodium hydroxide naoh  
296 KOH Potassium hydroxide koh  
297 MgOH magnesium hydroxide mgoh  
298 CaOH Calcium monohydroxide caoh  
299 HCS Thioformyl radical hcs  
300 HCS- Thioformyl anion hcs-  
301 HCS+ Thioformyl cation hcs+  
302 HNO- Nitrosyl hydride anion hno-  
303 HNS Sulfur imide hns  
304 HNS- Sulfur imide anion hns-  
305 HO2- Hydroperoxy anion ho2-  
306 HS2 Thiosulfeno radical hs2  
307 HOCH hydroxycarbene hoch  
308 H2O2+ Hydrogen peroxide cation h2o2+  
309 CH3O Methoxy radical ch3o  
310 CH3S thiomethoxy ch3s  
311 NH3O Ammonia Oxide nh3o  
312 H2POH Phosphinous acid h2poh  
313 H3PO Phosphine oxide h3po  
314 H3O2+ hydrogen peroxide, protonated h3o2+  
315 CH3SeH Methane selenol ch3seh  
316 CH3OH2+ Methanol, protonated ch3oh2+  
317 H2ONH3 Water Ammonia Dimer h2onh3  
318 LiCl- lithium chloride anion licl-  
319 LiCl+ lithium chloride cation licl+  
320 NaF- sodium fluoride anion naf-  
321 KF Potassium Fluoride kf  
322 NaCl- sodium chloride anion nacl-  
323 NaCl+ sodium chloride cation nacl+  
324 KCl Potassium Chloride kcl  
325 CuF Copper monofluoride cuf  
326 LiBr- lithium bromide anion libr-  
327 LiBr+ lithium bromide cation libr+  
328 CuCl Copper monochloride cucl  
329 NaBr Sodium Bromide nabr  
330 NaBr- sodium bromide anion nabr-  
331 NaBr+ sodium bromide cation nabr+  
332 KBr Potassium Bromide kbr  
333 LiI Lithium Iodide lii  
334 NaI Sodium Iodide nai  
335 KI Potassium Iodide ki  
336 LiF- lithium fluoride anion lif-  
337 BeF Beryllium monofluoride bef  
338 BeF- Beryllium monofluoride anion bef-  
339 BeF+ Beryllium monofluoride cation bef+  
340 BeCl beryllium monochloride becl  
341 MgF Magnesium monofluoride mgf  
342 MgF- magnesium fluoride anion mgf-  
343 CaF Calcium monofluoride caf  
344 MgCl magnesium monochloride mgcl  
345 MgCl- magnesium monochloride anion mgcl-  
346 MgCl+ magnesium monochloride cation mgcl+  
347 CaCl calcium monochloride cacl  
348 ZnF- Zinc monofluoride anion znf-  
349 ZnF+ Zinc monofluoride cation znf+  
350 ZnCl Zinc monochloride zncl  
351 CaBr Calcium monobromide cabr  
352 BeCl- beryllium monochloride anion becl-  
353 BeCl+ beryllium monochloride cation becl+  
354 BF- Boron monofluoride anion bf-  
355 BF+ Boron monofluoride cation bf+  
356 AlF- Aluminum monofluoride anion alf-  
357 AlF+ Aluminum monofluoride cation alf+  
358 BCl boron monochloride bcl  
359 BCl- boron monochloride anion bcl-  
360 BCl+ boron monochloride cation bcl+  
361 AlCl- aluminum monochloride anion alcl-  
362 AlCl+ aluminum monochloride cation alcl+  
363 BBr Boron monobromide bbr  
364 AlI Aluminum monoiodide ali  
365 CF- carbon monofluoride anion cf-  
366 CF+ carbon monofluoride cation cf+  
367 CCl carbon monochloride ccl  
368 CCl- carbon monochloride anion ccl-  
369 CCl+ carbon monochloride cation ccl+  
370 SiF- silicon monofluoride anion sif-  
371 SiCl- silicon monochloride anion sicl-  
372 SiCl+ silicon monochloride cation sicl+  
373 NF nitrogen fluoride nf  
374 NF- nitrogen monofluorine anion nf-  
375 NF+ nitrogen monofluoirde cation nf+  
376 NCl- nitrogen monochloride anion ncl-  
377 NCl+ nitrogen monochloride cation ncl+  
378 PF phosphorus monofluoride pf  
379 PF- phosphorus monofluoride anion pf-  
380 PF+ phosphorus monofluoride cation pf+  
381 PCl phosphorus chloride pcl  
382 PCl- phosphorus monochloride anion pcl-  
383 PCl+ phosphorus monochloride cation pcl+  
384 NBr nitrogen monobromide nbr  
385 SbF Antimony monofluoride sbf  
386 SbCl Antimony monochloride sbcl  
387 FO- flourine oxide anion fo-  
388 FO+ fluorine monoxide cation fo+  
389 ClO- chlorine monoxide anion clo-  
390 SF- sulfur monofluoride anion sf-  
391 SCl- sulfur monochloride anion scl-  
392 BrO- Bromine monoxide anion bro-  
393 IO Iodine monoxide io  
394 ClF- clorine monofluoride anion clf-  
395 BrF- bromine fluoride anion brf-  
396 BrF+ bromine fluoride cation brf+  
397 BrCl- bromine chloride anion brcl-  
398 BrCl+ bromine chloride cation brcl+  
399 IF Iodine monofluoride if  
400 ICl Iodine monochloride icl  
401 IBr Iodine monobromide ibr  
402 I2 Iodine diatomic i2  
403 I2+ Iodine diatomic cation i2+  
404 HCCl Chloromethylene hccl  
405 CHBr bromomethylene chbr  
406 DOCl Hypochlorous acid-d docl  
407 HOBr+ Hypobromous acid cation hobr+  
408 HOI Hypoiodous acid hoi  
409 FHF Hydrogen difluoride fhf  
410 FHF- Hydrogen difluoride anion fhf-  
411 NH2F monofluoroamine nh2f  
412 H2F2 Hydrogen fluoride dimer h2f2  
413 CD3Cl methyl chloride d3 cd3cl  
414 CH3I methyl iodide ch3i  
415 SiH3I Silyl Iodide sih3i  
416 Ne2 Neon diatomic ne2  
417 C3+ carbon trimer cation c3+  
418 C3H3 Propargyl radical propargyl  
419 C3H3- Propargyl anion c3h3-  
420 C3H3+ cyclopropenyl cation cpr+  
421 C3H3+ Propargyl cation c3h3+  
422 C3H5+ Allyl cation allyl+  
423 CH3CHCH 1-propenyl radical ch3chch  
424 Zn(CH3)2 dimethyl zinc dmz  
425 SiH2(CH3)2 dimethylsilane dms  
426 KCN Potassium cyanide kcn  
427 CuCN Copper cyanide cucn  
428 CN2 3H-Diazirin-3-ylidene cn2  
429 NCN Cyanoimidogen ncn  
430 N3- azide anion n3-  
431 HCNN diazomethyl radical hcnn  
432 CH2N2 diazirine ch2n2  
433 CH2NN diazomethane ch2nn  
434 CH3CN+ Acetonitrile cation ch3cn+  
435 CH3NC methyl isocyanide ch3nc  
436 CH3CHN methylmethaniminyl radical ch3chn  
437 NHCHNH2 aminomethanimine cn2h4  
438 C2H5N Aziridine c2h5n  
439 CH2CHNH2 aminoethene aminoethene  
440 CH2NCH3 N-methylmethanimine nmm  
441 CH3CHNH ethanimine ethanimine  
442 NH2BHNH2 diaminoborane nh2bhnh2  
443 NH2CH2NH2 diaminomethane nh2ch2nh2  
444 CH3NHCH3 Dimethylamine ch3nhch3  
445 NH2CH2NH3+ diaminoethane, protonated pdam  
446 Li2O+ dilithium oxide cation li2o+  
447 CNO- fulminate cno-  
448 NCO- cyanate nco-  
449 SCN thiocyanato radical scn  
450 SCN- thiocyanide anion scn-  
451 BO2 Boron dioxide bo2  
452 BO2- Boron dioxide anion bo2-  
453 BO2+ Boron dioxide cation bo2+  
454 N2O+ Nitrous oxide cation n2o+  
455 NNS Nitrogen sulfide nns  
456 PPO Phosphorus oxide phosphide ppo  
457 CO2- Carbon dioxide anion co2-  
458 OCS+ Carbonyl sulfide cation cos+  
459 SiO2 silicon dioxide sio2  
460 CS2+ Carbon disulfide cation cs2+  
461 GeS2 Germanium disulfide ges2  
462 SCTe Carbon sulfide Telluride scte  
463 NO2- Nitrogen dioxide anion no2-  
464 PO2 Phosphorus dioxide po2  
465 PO2- Phosphorus dioxide anion po2-  
466 PO2+ Phosphorus dioxide cation po2+  
467 AsO2 Aresenic dioxide aso2  
468 O3- Ozone anion o3-  
469 O3+ Ozone cation o3+  
470 SO2- Sulfur dioxide anion so2-  
471 SO2+ Sulfur dioxide cation so2+  
472 S3- Sulfur trimer anion s3-  
473 TeO2 Tellurium Dioxide teo2  
474 CS2H+ Carbon disulfide, protonated cs2h+  
475 HNCO Isocyanic acid hnco  
476 HOCN cyanic acid hocn  
477 HCO2- formate anion hco2-  
478 HNNO nitrosoazane hnno  
479 HCOO formate neutral radical hcoo  
480 HOCO+ Hydrocarboxyl cation hoco+  
481 HNO2 Nitrous acid hno2  
482 HNO2+ nitrous acid cation hno2+  
483 CH2CO+ Ketene cation ch2co+  
484 HCCOH ethynol hccoh  
485 Mg(OH)2 Magnesium dihydroxide h2mgo2  
486 CH2O2 Dioxirane diox  
487 H2O3 Hydrogen trioxide h2o3  
488 NaOCH3 Sodium methoxide naoch3  
489 CH2CHO Vinyloxy radical ch2cho  
490 CH3CO Acetyl radical ch3co  
491 CH3CO- Acetyl anion ch3co-  
492 CH3CO+ acetyl cation ch3co+  
493 CH2OOH CH2OOH radical ch2ooh  
494 CH3OO methylperoxy radical ch3oo  
495 CH3OO- methylperoxy anion ch3oo-  
496 CH3OO+ methylperoxy cation ch3oo+  
497 CH2CHOH ethenol ch2choh  
498 H2CONH2+ protonated formamide h2conh2+  
499 NH3CHO+ Formamide, N-Protonated nh3cho+  
500 CH2(OH)2 methanediol ch2o2h2  
501 CH3OOH Methyl peroxide ch3ooh  
502 H2OH2CO water formaldehyde dimer h2oh2co  
503 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
504 CH3CH2O Ethoxy radical ethoxy  
505 CH3OCH2 methoxymethyl radical ch3och2  
506 CH3OHH2O methanol water dimer ch3ohh2o  
507 H2OCH3OH water methanol dimer h2och3oh  
508 ZnF2 Zinc difluoride znf2  
509 FCN Cyanogen fluoride fcn  
510 ClCN chlorocyanogen clcn  
511 ICN Cyanogen iodide icn  
512 BeF2 Beryllium fluoride bef2  
513 MgF2 Magnesium fluoride mgf2  
514 BeCl2 Beryllium chloride becl2  
515 MgCl2 Magnesium dichloride mgcl2  
516 CaCl2 Calcium Chloride cacl2  
517 ZnCl2 Zinc dichloride zncl2  
518 CaBr2 Calcium dibromide cabr2  
519 CaF2 Calcium difluoride caf2  
520 BrNO Nitrosyl bromide brno  
521 INO Nitrosyl iodide ino  
522 CF2- Difluoromethylene anion cf2-  
523 CF2+ Difluoromethylene cation cf2+  
524 CCl2 dichloromethylene ccl2  
525 CCl2- dichloromethylene anion ccl2-  
526 CCl2+ dichloromethylene cation ccl2+  
527 SiCl2 Dichlorosilylene sicl2  
528 GeF2 Germanium difluoride gef2  
529 FOO Dioxygen monofluoride radical foo  
530 ClOO chloroperoxy radical cloo  
531 ClOO+ chloroperoxy cation cloo+  
532 OClO+ Chlorine dioxide cation oclo+  
533 ClS2 Sulfur chloride cls2  
534 NF2 Difluoroamino radical nf2  
535 NF2+ Difluoroamino cation nf2+  
536 F2O Difluorine monoxide f2o  
537 SF2- sulfur difluoride anion sf2-  
538 SF2+ sulfur difluoride cation sf2+  
539 Cl2O Dichlorine monoxide cl2o  
540 SCl2 Sulfur dichloride scl2  
541 BrOCl Bromine hypochlorite brocl  
542 BrOBr Bromine oxide brobr  
543 F3- trifluoride anion f3-  
544 Cl3- trichloride anion cl3-  
545 I3- triiodide i3-  
546 HCCF+ fluoroacetylene cation hccf+  
547 HFCO formyl fluoride hfco  
548 COHCl Formyl chloride cohcl  
549 COHBr Formyl bromide cohbr  
550 BHF2 Difluoroborane bhf2  
551 BHCl2 Borane, dichloro- bhcl2  
552 HOClO Chlorous acid hoclo  
553 CH2FCl fluorochloromethane ch2fcl  
554 CH2FI fluoroiodomethane ch2fi  
555 CH2ClI chloroiodomethane ch2cli  
556 CH2BrI bromoiodomethane ch2bri  
557 CH2I2 Diiodomethane ch2i2  
558 CH2CHF+ fluoroethene cation ch2chf+  
559 C2H3Cl Ethene, chloro- ch2chcl  
560 C2H3Br vinyl bromide c2h3br  
561 C2H3I Vinyl iodide c2h3i  
562 CH3OCl methyl hypochlorite ch3ocl  
563 C2H5F fluoroethane c2h5f  
564 CH3CH2Cl Ethyl chloride c2h5cl  
565 CH3SiFH2 fluoromethylsilane ch3sifh2  
566 C2H5I Ethyl iodide c2h5i  
567 KrF2 Krypton difluoride krf2  
568 XeF2 Xenon difluoride xef2  
569 C4+ Carbon tetramer cation c4+  
570 C2H3CCH 1-Buten-3-yne c2h3cch  
571 C4H4 cyclobutadiene cbd  
572 H2CCCCH2 Butatriene h2cccch2  
573 C4H6 Cyclobutene c822355  
574 C4H6 Methylenecyclopropane c6142730  
575 CH2CCHCH3 1,2-Butadiene butad12  
576 CH2CHCHCH2 1,3-Butadiene c106990  
577 CH3CCCH3 2-Butyne c503173  
578 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
579 CH3CHCHCH3 2-Butene, (E)- bute2e  
580 CH3CHCHCH3 2-Butene, (Z)- bute2z  
581 B(CH3)3 trimethylborane bme3  
582 Al(CH3)3 trimethyl aluminum tma  
583 C(CH3)3 Tert-butyl radical tbutyl  
584 CH2CH(CH3)2 Isobutyl radical isobutyl  
585 CH3CHCH2CH3 2-Butyl radical butyl2  
586 CH3CH(CH3)CH3 Isobutane isobutane  
587 SiH(CH3)3 trimethylsilane trimsi  
588 C2N2+ Cyanogen cation c2n2+  
589 P4 Phosphorus tetramer p4  
590 HCCCN Cyanoacetylene hcccn  
591 C3H3N acrylonitrile ch2chcn  
592 CH5N3 Guanidine guanidine  
593 CH6N3+ guanidinium ch6n3+  
594 C3H7N Cyclopropylamine cpram  
595 C3H7N Azetidine azet  
596 C2H8N2 Ethylenediamine ethdiam  
597 CH3NHNHCH3 dimethyl hydrazine dmh  
598 CH3CH(NH2)CH3 2-Propanamine pram2  
599 N(CH3)3 Trimethylamine trimeam  
600 As(CH3)3 trimethyl arsine tmas  
601 Li2O2 dilithium dioxide li2o2  
602 Na2O2 disodium dioxide na2o2  
603 K2O2 dipotassium dioxide k2o2  
604 B2O2 Diboron dioxide b2o2  
605 CO3 Carbon trioxide co3  
606 CO3-- carbonate co3--  
607 NO3 Nitrogen trioxide no3  
608 NO3+ nitrogen trioxide cation no3+  
609 SO3- Sulfur trioxide anion so3-  
610 SO3+ Sulfur trioxide cation so3+  
611 SeO3 selenium trioxide seo3  
612 TeO3 Tellurium trioxide teo3  
613 HCO3- bicarbonate anion hco3-  
614 HSO3 Hydroxysulfonyl radical hso3  
615 C2H2CO cyclopropenone c2h2co  
616 HCCCHO 2-propynal hcccho  
617 C2H2O2+ Ethanedial cation c2h2o2+  
618 H2CO3 Carbonic acid h2co3  
619 H2CS3 thiocarbonic acid h2cs3  
620 H2NO3+ Nitric Acid, Protonated h2no3+  
621 CH3COO- acetate anion ch3coo-  
622 CH3ONO Methyl nitrite ch3ono  
623 H3BO3 Boric acid h3bo3  
624 H3CO3+ carbonic acid, protonated h3co3+  
625 C3H4O 2-Propyn-1-ol c107197  
626 C3H4O allenol c9000071  
627 C3H4O Cyclopropanone cpone  
628 C3H4O Methylketene c6004440  
629 NH2CONH2+ Urea cation urea+  
630 NH2CSNH2 Thiourea thiourea  
631 C2H4O2 1,3-dioxetane c2h4o2  
632 CH3COOH Acetic acid ch3cooh  
633 CH3OCHO methyl formate ch3ocho  
634 CHOCH2OH hydroxy acetaldehyde haa  
635 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
636 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
637 HCOOHH2O Formic acid water dimer hcoohh2o  
638 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
639 CH3CONH2 Acetamide acetamide  
640 C2H5OO ethylperoxy radical c2h5oo  
641 C3H6O Propylene oxide prox  
642 CH3COCH3- acetone anion ch3coch3-  
643 C3H6S Thietane thietane  
644 C3H6S Thiirane, methyl- methiirane  
645 CH3CSCH3 Thioacetone ch3csch3  
646 C2H6O2 1,2-Ethanediol ethdiol  
647 CH3OOCH3 dimethylperoxide dmp  
648 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
649 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
650 CH3COHCH3+ acetone, protonated acetoneh+  
651 CH3CHOHCH3 Isopropyl alcohol isoproh  
652 C3H7SH 1-Propanethiol prsh  
653 CH3CHSHCH3 2-Propanethiol isoprsh  
654 CH3SCH2CH3 Ethane, (methylthio)- etsme  
655 H2OCH3OCH3 water dimethylether dimer h2och3och3  
656 Na2F2 Sodium Fluoride Dimer na2f2  
657 Na2Cl2 Disodium dichloride na2cl2  
658 C2F2 difluoroacetylene c2f2  
659 C2Cl2 dichloroacetylene c2cl2  
660 C2Cl2+ dichloroacetylene cation c2cl2+  
661 ClNO2 Nitryl chloride clno2  
662 BrONO Bromine nitrite brono  
663 N2F2 (Z)-Difluorodiazene n2f2_z  
664 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
665 COFCl Carbonic chloride fluoride cofcl  
666 CCl2O Phosgene cl2co  
667 Cl2CS Thiophosgene cl2cs  
668 COBr2 Carbonic dibromide cobr2  
669 BF3 Borane, trifluoro- bf3  
670 BF3- Borane, trifluoro- anion bf3-  
671 AlF3 Aluminum trifluoride alf3  
672 AlF2Cl Aluminum chloride difluoride alclf2  
673 AlFCl2 Aluminum dichloride fluoride alcl2f  
674 AlCl3 Aluminum trichloride alcl3  
675 BBr3 Boron tribromide bbr3  
676 AlBr3 Aluminum Bromide albr3  
677 ClO3 Chlorine trioxide clo3  
678 ClO3- chlorate anion clo3-  
679 BrO3- Bromate anion bro3-  
680 CF3 Trifluoromethyl radical cf3  
681 CCl3 Trichloromethyl radical ccl3  
682 CCl3- Trichloromethyl anion ccl3-  
683 CCl3+ Trichloromethyl cation ccl3+  
684 SiCl3 trichlorosilyl radical sicl3  
685 SiCl3+ trichlorosilyl cation sicl3+  
686 FOOF Perfluoroperoxide foof  
687 F2SO Thionyl Fluoride f2so  
688 FSSF Difluorodisulfane fssf  
689 S2F2 Thio-thionyl fluoride s2f2  
690 SOCl2 thionyl chloride socl2  
691 SeOCl2 selenium oxychloride seocl2  
692 NF3- Nitrogen trifluoride anion nf3-  
693 NF3+ Nitrogen trifluoride cation nf3+  
694 PF3 Phosphorus trifluoride pf3  
695 AsF3 Arsenic trifluoride asf3  
696 PCl3 Phosphorus trichloride pcl3  
697 SbF3 Antimony Trifluoride sbf3  
698 SbCl3 Antimony Trichloride sbcl3  
699 PBr3 Phosphorus tribromide pbr3  
700 AsBr3 Arsenic tribromide asbr3  
701 NI3 Nitrogen triiodide ni3  
702 PI3 Phosphorus triiodide pi3  
703 ClSSCl Disulfur dichloride s2cl2  
704 SF3 Sulfur trifluoride sf3  
705 BrF3 Bromine trifluoride brf3  
706 IF3 iodone trifluoride if3  
707 CHF2Cl difluorochloromethane chf2cl  
708 CHFCl2 fluorodichloromethane chfcl2  
709 CDCl3 trichloromethane-d cdcl3  
710 CHCl3 Chloroform chcl3  
711 SiHCl3 Trichlorosilane sihcl3  
712 CHF2I difluoroiodomethane chf2i  
713 CHFClI fluorochloroiodomethane chfcli  
714 CHCl2I dichloroiodomethane chcl2i  
715 CHClBr2 Methane, dibromochloro- chclbr2  
716 CHBr3 bromoform chbr3  
717 CHI3 Iodoform chi3  
718 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
719 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
720 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
721 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
722 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
723 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
724 C2H2Br2 1,1-dibromoethene c2h2br2  
725 CH2FCHO Fluoroacetaldehyde ch2fcho  
726 CH3COF Acetyl fluoride ch3cof  
727 CH2ClCHO chloroacetaldehyde ch2clcho  
728 CH3COCl Acetyl Chloride ch3cocl  
729 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
730 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
731 CH2CFCH3 2-fluoropropene 2fpro  
732 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
733 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
734 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
735 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
736 CH3CH2CH2Br n-propyl bromide prbr  
737 CH3CHBrCH3 i-propyl bromide iprbr  
738 C3H9O+ trimethyl oxonium cation c3h9o+  
739 C5H5 cyclopentadienyl radical c5h5  
740 C5H5- cylopentadienyl anion c5h5-  
741 C5H6 1,3-Cyclopentadiene c542927  
742 C5H6 1-Buten-3-yne, 2-methyl- c78808  
743 C5H6 3-Penten-1-yne, (E)- c2004695  
744 C5H6 3-Penten-1-yne, (Z)- c1574409  
745 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
746 C5H6 Cyclopropylacetylene c6746947  
747 C5H7 1,3-pentadienyl radical pdyl  
748 C5H7 cyclopentenyl radical cpyl  
749 C5H8 1,2-Butadiene, 3-methyl- c598254  
750 C5H8 1,2-Pentadiene c591957  
751 C5H8 1,3-Butadiene, 2-methyl- c78795  
752 C5H8 1,3-Pentadiene, (E)- c2004708  
753 C5H8 1,3-Pentadiene, (Z)- c1574410  
754 C5H8 1,4-Pentadiene c591935  
755 C5H8 1-pentyne a1pentyne  
756 C5H8 2,3-Pentadiene c591968  
757 C5H8 Cyclobutane, methylene- c1120565  
758 C5H8 Cyclopentene c142290  
759 CH3CCCH2CH3 2-Pentyne 2pentyne  
760 C5H10 1-Butene, 2-methyl- c563462  
761 C5H10 2-Butene, 2-methyl- c513359  
762 C5H10 2-Pentene, (E)- c646048  
763 C5H10 2-Pentene, (Z)- c627203  
764 C5H10 Cyclopentane c287923  
765 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
766 CH2CHCH2CH2CH3 1-pentene pentene  
767 C5H11 2-Methylbut-2-yl radical c4348350  
768 C5H12 Butane, 2-methyl- buta2  
769 C5H12 Pentane pentane  
770 C5H12 Propane, 2,2-dimethyl- neopentane  
771 Si(CH3)4 tetramethylsilane tms  
772 N2O3 Dinitrogen trioxide n2o3  
773 C3H2N2 Malononitrile c3h2n2  
774 C2H3N3 1H-1,2,4-Triazole c288880  
775 C3H4N2 1H-Pyrazole 1hpyraz  
776 C4H5N (E)-2-Butenenitrile c627269  
777 C4H5N (Z)-2-Butenenitrile c1190767  
778 C4H5N 2H-pyrrole pyrrole2  
779 C4H5N 3H-pyrrole pyrrole3  
780 C4H5N Cyclopropanecarbonitrile c5500210  
781 CH2CHCH2CN Allylcyanide ch2chch2cn  
782 C3H6N2 3-Aminopropionitrile c151188  
783 C5H8 Bicyclo[2.1.0]pentane c185944  
784 C5H8 Spiropentane c157404  
785 C4H9N Cyclobutylamine cbam  
786 C4H9N Pyrrolidine pyrrolidine  
787 C3H10N2 1,2-Diaminopropane diampr12  
788 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
789 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
790 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
791 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
792 NC4H12+ tetramethyl ammonium cation nc4h12+  
793 C3O2+ Carbon suboxide cation c3o2+  
794 CaCO3 Calcium Carbonate caco3  
795 ONONO Nitrosyl nitrite onono  
796 PO4--- phosphate po4---  
797 SO4-- sulfate so4--  
798 HOONO2 peroxy nitric acid hoono2  
799 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
800 C3H2O2 Propiolic acid c3h2o2  
801 CHOCOOH oxo acetic acid oaa  
802 H2SO4 Sulfuric acid h2so4  
803 H2SeO4 Selenic acid h2seo4  
804 CH3C(O)OO acetyl peroxy radical ch3coo2  
805 CH3NO3 Methyl nitrate ch3no3  
806 H3PO4 Phosphoric Acid h3po4  
807 C4H4O Furan furan  
808 C4H4O+ Furan cation furan+  
809 C4H4S Thiophene furans  
810 C3H4O2 β–Propiolactone beta  
811 C3H4O2 2-Propenoic acid propenoic2  
812 C3H4O2 Methyl glyoxal megly  
813 C3H4O2 propanedial propanedial  
814 C3H4O2 propenalol propenalol  
815 HOCHCCHOH allenediol aldiol  
816 C2H4O3 1,2,3-trioxolane c2h4o3  
817 C2H4O3 trioxolane124 triox  
818 HOCH2COOH Hydroxyacetic acid hac  
819 CH2CHCONH2 Acrylamide c79061  
820 CH5N3S Hydrazinecarbothioamide c79196  
821 H2NCH2COOH Glycine glycine  
822 C4H6O cis-2-butenal butenal2c  
823 C4H6O Cyclobutanone cbutone  
824 C4H6O Furan, 2,3-dihydro- furan23h  
825 C4H6O Furan, 2,5-dihydro- furan25h  
826 CH2CHOCHCH2 Vinyl ether vinylether  
827 CHOCHCHCH3 2-Butenal butenal2  
828 C4H6S Thiophene, 2,3-dihydro- thiop23h  
829 C4H6S Thiophene, 2,5-dihydro- thiop25h  
830 C2H6N2O Urea, methyl- c598505  
831 C3H6O2 1,3-Dioxolane dioxolane  
832 CH3COOCH3 methyl acetate aame  
833 CH3SSSCH3 dimethyl trisulfide c2h6s3  
834 C3H7NO dimethylformamide dmf  
835 C3H7NO Propanamide propanam  
836 C2H3OC2H5 Ethene, ethoxy- c109922  
837 C4H8O Cyclobutanol c2919235  
838 C4H8O Furan, tetrahydro- thf  
839 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
840 CH3COCH2CH3 2-Butanone buta2one  
841 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
842 CHOCH2CH2CH3 Butanal butanal  
843 C3H8O2 1,3-Propanediol c504632  
844 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
845 C3H8O2 Methane, dimethoxy- c109875  
846 C3H8O2 Propylene glycol c57556  
847 C3H8S2 1,3-Propanedithiol c109808  
848 C4H10O 1-Propanol, 2-methyl- c78831  
849 C4H10O 2-Butanol, (.+/-.)- butanol2  
850 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
851 C4H10O Propane, 2-methoxy- c598538  
852 C4H10O+ 1-Butanol cation butanol1+  
853 C2H5SC2H5 Diethyl sulfide etset  
854 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
855 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
856 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
857 FNO3 Fluorine nitrate fno3  
858 ClONO2 Chlorine nitrate clono2  
859 TiCl4 Titanium tetrachloride ticl4  
860 ClO4- perchlorate anion clo4-  
861 BF4- tetrafluoroboron anion bf4-  
862 ClFO3 Perchloryl fluoride clfo3  
863 SO2F2 Sulfuryl fluoride so2f2  
864 SO2Cl2 Sulfuryl chloride so2cl2  
865 F3NO Nitrogen trifluoride oxide f3no  
866 F3PO Phosphoryl fluoride pf3o  
867 Cl3PO Phosphoryl chloride pcl3o  
868 CF4 Carbon tetrafluoride cf4  
869 SiF4 Silicon tetrafluoride sif4  
870 CFCl3 Trichloromonofluoromethane cfcl3  
871 CCl4+ Carbon tetrachloride cation ccl4+  
872 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
873 SiCl4 Silane, tetrachloro- sicl4  
874 CF3I trifluoroiodomethane cf3i  
875 CBrCl3 Methane, bromotrichloro- cbrcl3  
876 GeCl4 Germanium Tetrachloride gecl4  
877 CCl3I trichloroiodomethane ccl3i  
878 CFClBrI fluorochlorobromoiodomethane cfclbri  
879 CF2I2 difluorodiiodomethane cf2i2  
880 CBr4 Carbon tetrabromide cbr4  
881 CCl2I2 dichlorodiiodomethane ccl2i2  
882 CBr3I tribromoiododmethane cbr3i  
883 CI4 tetraiodomethane ci4  
884 SiI4 silicon tetraiodide sii4  
885 C2HF3 Trifluoroethylene c2hf3  
886 C2HF3+ Trifluoroethylene cation c2hf3+  
887 CHClCCl2 Trichloroethylene chclccl2  
888 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
889 HClO4 perchloric acid hclo4  
890 HSO3F Fluorosulfonic acid hso3f  
891 CF3OH trifluoromethanol cf3oh  
892 CHClCCHCl 1,3-dichloroallene chclcchcl  
893 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
894 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
895 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
896 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
897 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
898 SiCl3CH3 methyltrichlorosilane sicl3ch3  
899 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
900 NH3BCl3 Amminetrichloroboron nh3bcl3  
901 C3H5ClO Oxirane, (chloromethyl)- c106898  
902 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
903 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
904 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
905 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
906 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
907 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
908 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
909 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
910 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
911 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
912 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
913 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
914 C4H9F 1-fluorobutane butaf1  
915 CH3CHFCH2CH3 2-fluorobutane butaf2  
916 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
917 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
918 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
919 XeF4 Xenon tetrafluoride xef4  
920 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
921 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
922 C6H4 Benzyne benzyne  
923 C6H5 phenyl phenyl  
924 C6H5- phenyl anion phenyl-  
925 C6H6 2,4-Hexadiyne hexadiyne  
926 C6H6 3,4-Dimethylenecyclobutene cb34m  
927 C6H6+ Benzene cation c6h6+  
928 C6H8 (E)-hexa-1,3,5-triene c821078  
929 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
930 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
931 C6H8 1,3-Cyclohexadiene cyhexadiene13  
932 C6H8 1,4-Cyclohexadiene cyhexadiene14  
933 C6H8 3-Methylenecyclopentene c930267  
934 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
935 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
936 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
937 C6H10 1,3-Hexadiene, (E)- hexdi13e  
938 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
939 C6H10 1,4-Hexadiene, (E)- hexdi14t  
940 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
941 C6H10 1-Butyne, 3,3-dimethyl- c917920  
942 C6H10 1-Hexyne hexyne1  
943 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
944 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
945 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
946 C6H10 2-Hexyne c764352  
947 C6H10 cyclohexene cyclohexene  
948 C6H10 Cyclopentene, 1-methyl- c693890  
949 C6H10 Cyclopentene, 3-methyl- c1120623  
950 C6H10 Cyclopentene, 4-methyl- c1759815  
951 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
952 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
953 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
954 C6H12 (E)-2-Hexene e2hexene  
955 C6H12 (E)-3-methylpent-2-ene c616126  
956 C6H12 (Z)-3-methylpent-2-ene c922623  
957 C6H12 (Z)-hex-2-ene z2hexene  
958 C6H12 2,3-dimethyl-but-2-ene tmeet  
959 C6H12 3-methylenepentane c760214  
960 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
961 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
962 C6H12 Cyclohexane cyclohexane  
963 C6H12 Cyclopentane, methyl- c96377  
964 C6H12 Ethylcyclobutane c4806615  
965 C6H14 Butane, 2,2-dimethyl- buta22  
966 C6H14 Butane, 2,3-dimethyl- buta23  
967 C6H14 Hexane hexane  
968 C6H14 Pentane, 2-methyl- penta2  
969 C6H14 Pentane, 3-methyl- penta3  
970 C4N2 2-Butynedinitrile c4n2  
971 C2H2N4 sym-tetrazine ttz  
972 C3H3N3 1,3,5-Triazine triazine135  
973 CH3N5 5-Aminotetrazole c4418615  
974 C4H4N2 1,3-Diazine diazine13  
975 C4H4N2 Pyrazine pyrazine  
976 C4H4N2 Pyridazine pyridazine  
977 C4H4N2 Succinonitrile c110612  
978 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
979 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
980 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
981 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
982 C5H5N E-2,4-pentadienenitrile bdcn  
983 C5H5N Pyridine pyridine  
984 B3N3H6 borazine borazine  
985 C6H6 Fulvene fulvene  
986 C4H6N2 1H-Imidazole, 2-methyl- c693981  
987 C5H7N (E)-2-Pentenenitrile c26294984  
988 C5H7N (E)-3-Pentenenitrile c16529661  
989 C5H7N (Z)-2-Pentenenitrile c25899507  
990 C5H7N 1H-Pyrrole, 1-methyl- c96548  
991 C5H7N Cyclobutanecarbonitrile c4426113  
992 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
993 C5H9N Butanenitrile, 2-methyl- c18936179  
994 C5H9N Pentanenitrile c110598  
995 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
996 C6H10 Bicyclo[3.1.0]hexane c285585  
997 C5H11N Cyclopentanamine cypentam  
998 C5H11N Piperidine piper  
999 C4H12N2 1,2-Butanediamine c4426486  
1000 C4H12N2 2-Methyl-1,2-propanediamine c811938  
1001 Li2CO3 Lithium Carbonate li2co3  
1002 Na2CO3 Sodium Carbonate na2co3  
1003 C2O4-- oxalate anion c2o4  
1004 N2O4 Dinitrogen tetroxide n2o4  
1005 C2H3NO3 Oxamic acid oxamic  
1006 C4H4O2 2(5H)-Furanone furanone  
1007 C4H4O2 2-Oxetanone, 4-methylene- c674828  
1008 C2H4N2O2 Oxalamide oxalamide  
1009 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
1010 C3H4S3 1,3-Dithiolane-2-thione c822388  
1011 C4H5NO 3-Methylisoxazole isox3m  
1012 C4H5NO Isoxazole, 5-methyl- c5765446  
1013 C4H5NS 4-Methylthiazole c693958  
1014 C2H5NO3 Nitric acid, ethyl ester c625581  
1015 C5H6O 2-methylfuran furan2m  
1016 C5H6O 3-Methylfuran furan3m  
1017 C5H6S Thiophene, 2-methyl- c554143  
1018 C5H6S Thiophene, 3-methyl- c616444  
1019 C4H6O2 2,3-Butanedione c431038  
1020 C4H6O2 2-Propenoic acid, methyl ester c96333  
1021 C4H6O2 Crotonic Acid crot  
1022 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
1023 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
1024 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
1025 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
1026 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
1027 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
1028 C4H6OS Vinyl sulfoxide c1115157  
1029 CH6N4S Carbonothioic dihydrazide thiacarb  
1030 C2H6N2O2 (E)-Azodioxymethane c37765154  
1031 C2H6N2O2 Dimethylnitroamine c4164287  
1032 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
1033 C2H6O3S Sulfurous acid, dimethyl ester c616422  
1034 C4H7NO 2-Pyrrolidinone c616455  
1035 C4H7NO Ethoxyacetonitrile etoaccn  
1036 C4H7NO Methacrylamide c79390  
1037 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
1038 HCONH2CN2H4 formamide aminomethanimine dimer d13  
1039 C3H7ONO Propyl nitrite prono  
1040 CH3CH(CH3)ONO Isopropyl nitrite c541424  
1041 CH3CH(NH2)COOH Alanine alanine  
1042 CH3NHCH2COOH Sarcosine sarcosine  
1043 NH2CH2CH2COOH β–alanine betaalanine  
1044 NH2COOC2H5 Urethane urethane  
1045 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
1046 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
1047 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
1048 NH2CONHC2H5 Urea, ethyl- c625525  
1049 C4H8O2 1,3-Dioxane dioxan13  
1050 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
1051 C4H8O2 1,4-Dioxane dioxan14  
1052 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
1053 C4H8OS s-Ethyl thioacetate c625605  
1054 C3H8O3 1,2,3-Propanetriol glycerin  
1055 C3H8O2S (Methylsulfonyl)ethane c594434  
1056 C4H9NO Butanamide c541355  
1057 C4H9NO Propanamide, 2-methyl- c563837  
1058 C5H10O 2-Butanone, 3-methyl- c563804  
1059 C5H10O 2H-Pyran, tetrahydro- c142687  
1060 C5H10O 2-Pentanone mpk  
1061 C5H10O Cyclopentanol c96413  
1062 C5H10O Oxetane, 3,3-dimethyl- c6921353  
1063 C5H10O Pentanal pal  
1064 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
1065 C5H10S 3-Ethylthio-1-propene c5296628  
1066 C5H10S Cyclopentanethiol c1679078  
1067 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
1068 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
1069 C4H10O2 1,1-Dimethoxyethane c534156  
1070 C4H10O2 1,3-Butanediol budiol13  
1071 C4H10O2 1,4-Butanediol budiol14  
1072 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
1073 C4H10OS Diethyl sulfoxide c70291  
1074 C4H10S2 1,4-Butanedithiol budisl14  
1075 C4H11NO Diethylhydroxylamine c3710847  
1076 C5H12O 1-Butanol, 2-methyl- c137326  
1077 C5H12O 1-Butanol, 3-methyl- c123513  
1078 C5H12O 1-Pentanol pentanol1  
1079 C5H12O 2-Butanol, 3-methyl- c598754  
1080 C5H12O 2-Pentanol peol2  
1081 C5H12O 3-Pentanol pentan3ol  
1082 C5H12O Butane, 1-methoxy- meobu  
1083 C5H12O Propane, 1-ethoxy- proet  
1084 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1085 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1086 C5H12S 1-Butanethiol, 3-methyl- c541311  
1087 C5H12S 1-Pentanethiol c110667  
1088 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1089 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1090 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1091 C5H12S Butane, 1-(methylthio)- c628295  
1092 C5H12S Ethyl propyl sulfide c4110503  
1093 C5H12S Propane, 2-(ethylthio)- c5145993  
1094 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1095 CF3CN Acetonitrile, trifluoro- cf3cn  
1096 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1097 B2F4 Diboron tetrafluoride b2f4  
1098 C2F4 Tetrafluoroethylene c2f4  
1099 C2F4+ Tetrafluoroethylene cation c2f4+  
1100 C2FCl3 fluorotrichloroethene c2fcl3  
1101 C2Cl4 Tetrachloroethylene c2cl4  
1102 AsF5 Arsenic pentafluoride asf5  
1103 PCl5 Phosphorus pentachloride pcl5  
1104 SF5 Sulfur pentafluoride sf5  
1105 SbCl5 Antimony pentachloride sbcl5  
1106 BrF5 bromine pentafluoride brf5  
1107 ClF5 chlorinepentafluoride clf5  
1108 IF5 pentafluoroiodine if5  
1109 CF3CHO trifluoroacetaldehyde cf3cho  
1110 CCl3CHO trichloroacetaldehyde ccl3cho  
1111 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1112 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1113 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1114 CF3COOH trifluoroacetic acid cf3cooh  
1115 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1116 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1117 C4H8Cl2 1,4-Dichlorobutane c110565  
1118 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1119 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1120 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1121 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1122 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1123 C5H11Cl Pentane, 1-chloro- pencl1  
1124 C6H5CH2 benzyl radical benzyl  
1125 C6H5CH3 toluene toluene  
1126 C7H8 cycloheptatriene cht  
1127 C7H8 Norbornadiene norbor  
1128 C7H8 Quadricyclane qucy  
1129 C7H12 Norbornane nor  
1130 C7H14 cycloheptane c7h14  
1131 C7H16 2-methylhexane 2mhex  
1132 C7H16 3-methylhexane hex3m  
1133 C7H16 heptane heptane  
1134 C6H7N 2-Methylpyridine mp  
1135 C6H5NH2 aniline aniline  
1136 C6H13N 2-Methylpiperidine pip2m  
1137 C6H13N cyclohexanamine cham  
1138 C6H15N triethylamine tea  
1139 N2O5 Dinitrogen pentoxide n2o5  
1140 C4H2O3 Maleic Anhydride malan  
1141 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1142 C6H5O phenoxy radical phenoxy  
1143 C5H5NO 2(1H)-Pyridinone c72762006  
1144 C5H5NO 2(3H)-Pyridinone c9000048  
1145 C5H5NO 2(5H)-Pyridinone c9000037  
1146 C5H5NO 2-Pyridinol c109104  
1147 C5H5NO 3(2H)-Pyridinone c9000004  
1148 C5H5NO 3(4H)-Pyridinone c9000026  
1149 C5H5NO 3(6H)-Pyridinone c9000015  
1150 C5H5NO 3-Pyridinol c109002  
1151 C5H5NO 4(1H)-Pryidinone c9000060  
1152 C5H5NO 4(3H)-Pryidinone c9000059  
1153 C5H5NO 4-Pyridinol c626642  
1154 C6H5OH phenol phenol  
1155 C6H6O 2,4-Cyclohexadienone c24599573  
1156 C6H5SH Benzenethiol phsh  
1157 C4H8O2S Sulfolane sulfolane  
1158 CH(C2H3)3 trivinyl methane tvm  
1159 C6H10O cyclohexanone chexo  
1160 C6H12O hexanal c6h12o  
1161 C3H7OC3H7 di-n-propyl ether propr  
1162 CF3COF trifluoroacetyl fluoride cf3cof  
1163 CF3COCl trifluoroacetyl chloride cf3cocl  
1164 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1165 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1166 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1167 CCl3CHCl2 pentachloroethane ccl3chcl2  
1168 C6H5F Fluorobenzene bzf  
1169 C6H5Cl chlorobenzene bzcl  
1170 C6H5Br bromobenzene bzbr  
1171 C6H5CCH phenylacetylene phac  
1172 C8H6 benzocyclobutadiene bcbd  
1173 C8H6 Pentalene pentalene  
1174 C6H5CHCH2 Styrene styrene  
1175 C8H8 cyclooctatetraene cot  
1176 C6H5CH2CH3 Ethylbenzene etbz  
1177 CH3C6H4CH3 meta-xylene mxylene  
1178 CH3C6H4CH3 paraxylene pxylene  
1179 C8H14 Bicyclo[2.2.2]octane bico222  
1180 C8H16 cyclooctane cyclooct  
1181 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1182 C8H18 Octane c8h18  
1183 C6H5CN phenyl cyanide phcn  
1184 C4O4-- squarate dianion c4o4--  
1185 S8 Octasulfur s8  
1186 C6H4O2 parabenzoquinone pbq  
1187 C4H4N2O2 Uracil uracil  
1188 C6H5OCH3 Anisole anisole  
1189 C6H12O2 Methyl pivalate c598981  
1190 C6H12O2 Hexanoic acid hexa  
1191 C4F4 tetrafluorcyclobutadiene c4f4  
1192 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1193 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1194 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1195 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1196 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1197 C2F6 hexafluoroethane c2f6  
1198 IF7 Iodine heptafluoride if7  
1199 C6H4F2 metadifluorobenzene mdfb  
1200 C6H4F2 orthodifluorobenzene odfb  
1201 C9H8 Indene indene  
1202 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1203 C9H12 n-propyl benzene prbz  
1204 C9H20 Nonane nonane  
1205 C5H4N4 purine purine  
1206 C8H7N Indole indole  
1207 C6H5NO2 Nitrobenzene c6h5no2  
1208 C6H5COOH benzoic acid benzo  
1209 CH3COC6H5 acetophenone acph  
1210 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1211 C6H3F3 Benzene trifluoride 123 bzf3a  
1212 C10H16 adamantane adamantane  
1213 C6N4 Tetracyanoethylene tcne  
1214 C6N4- tetracyanoethylene anion tcne-  
1215 C4F6 perfluorobutadiene c4f6  
1216 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1217 C3F8 perfluoropropane c3f8  
1218 Fe(CO)5 Iron pentacarbonyl ipc  
1219 Fe(C5H5)2 ferrocene fecp2  
1220 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1221 C12H8 Acenaphthylene acenaph  
1222 C12H10 biphenyl biphenyl  
1223 C12H10 Heptalene heptalene  
1224 C6H12O6 Inositol inositol  
1225 C6F6 hexafluorobenzene c6f6  
1226 C14H10 Anthracene anth  
1227 C14H10 Phenanthrene phenanthrene  
1228 C16H10 Pyrene pyrene  
1229 C18H12 Tetracene tetracene  
1230 C19H16 Triphenylmethane tpm  
1231 C24H12 Coronene coronene  
1232 C60 Buckminsterfullerene c60