return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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List of which calculations are completed at PBEPBEultrafine /3-21G

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 He Helium atom 1SKh
8 He Helium atom   
9 He+ Helium atom cation 2SKh
10 HeH+ Helium hydride cation 1ΣC∞v
11 He2+ helium diatomic cation 2ΣuD∞h
12 Li Lithium atom 2SKh
13 Li- Lithium atom anion 1SKh
14 Li+ Lithium atom cation 1SKh
15 Na Sodium atom 2SKh
16 Na+ Sodium atom cation 1SKh
17 K Potassium atom 2SKh
18 Cu Copper atom 2SKh
19 LiH Lithium Hydride 1ΣC∞v
20 LiH+ lithium hydride cation 2ΣC∞v
21 KH Potassium hydride 1ΣC∞v
22 Be Beryllium atom 1SKh
23 Be+ Beryllium atom cation 2SKh
24 Mg Magnesium atom 1SKh
25 Mg+ Magnesium atom cation 2SKh
26 Ca Calcium atom 1SKh
27 Zn Zinc atom 1SKh
28 BeH beryllium monohydride 2ΣC∞v
29 MgH magnesium monohydride 2ΣC∞v
30 TiH Titanium monohydride 4ΦC∞v
31 ZnH+ Zinc, protonated   
32 BeH2+ Beryllium dihydride cation   
33 MgH2 magnesium dihydride 1ΣgD∞h
34 B Boron atom 2PKh
35 B Boron atom 4PKh
36 B+ Boron atom cation 1SKh
37 Al Aluminum atom 2PKh
38 Al- Aluminum atom anion 3PKh
39 Al+ Aluminum atom cation 1SKh
40 Sc Scandium atom 2DKh
41 Sc+ Scandium cation 3DKh
42 Ga Gallium atom 2P 
43 Ga- Gallium atom anion 3POh
44 Ga+ Gallium atom cation 1S 
45 BH Boron monohydride 1ΣC∞v
46 BH Boron monohydride 3ΠC∞v
47 ScH Scandium monohydride 1ΣC∞v
48 ScH+ Scandium monohydride cation 2ΣC∞v
49 GaH Gallium monohydride 1ΣC∞v
50 GaH+ Gallium monohydride cation 2ΣC∞v
51 BH3+ boron trihydride cation 2B2C2v
52 BH3+ boron trihydride cation  C2v
53 AlH3 aluminum trihydride 1A1'D3h
54 AlH3- aluminum trihydride anion  C3v
55 ScH3 Scandium trihydride 1A1'D3h
56 ScH3 Scandium trihydride 1A1C3v
57 BH4 borohydride 2B2C2v
58 BH4- borohydride anion 1A1Td
59 C Carbon atom 3P0Kh
60 C Carbon atom 3P1Kh
61 C- Carbon atom anion 2DKh
62 C+ Carbon atom cation 2PKh
63 Si Silicon atom 3PKh
64 Si Silicon atom 1SKh
65 Si- Silicon atom anion 4SKh
66 Si+ Silicon atom cation 2PKh
67 Ti Titanium atom 3FKh
68 Ge Germanium atom 3PKh
69 Ge- Germanium anion 4SKh
70 Ge+ Germanium cation 2PKh
71 Sn Tin atom   
72 Sn+ Tin cation   
73 CH Methylidyne 2Π1/2C∞v
74 SiH Silylidyne 2ΠC∞v
75 SiH+ silicon monohydride cation 1ΣC∞v
76 GeH germylidene 2ΠC∞v
77 GeH+ Germaniun monohyrdide cation 1ΣC∞v
78 CH2 Methylene 3B1C2v
79 CH2 Methylene 3ΣGD∞h
80 CH2 Methylene 1A1C2v
81 CH2- methylene anion 2B1C2v
82 CH2+ methylene cation 2A1C2v
83 CH2+ methylene cation 2ΠD∞h
84 GeH2 germylene 1A1C2v
85 CH3 Methyl radical 2A1D3h
86 CH3- methyl anion 1A1C3v
87 CH3+ methyl cation 1A1'D3h
88 SiH3 Silyl radical 2A1C3v
89 SiH3+ Silyl cation 1A1'D3h
90 GeH3 Germyl radical 2A1C3v
91 GeH3+ germyl cation 1A1'D3h
92 CH4 Methane 1A1Td
93 CH4- Methane anion 2A1Td
94 SiH2D2 silane-d2   
95 SiH4 Silane 1A1Td
96 GeH4 Germane 1A1Td
97 SnH4 Stannane   
98 SiH5+ Silane, protonated   
99 N Nitrogen atom 4SKh
100 N+ Nitrogen atom cation 3PKh
101 P Phosphorus atom 4SKh
102 V Vanadium atom 4FKh
103 V+ Vanadium atom cation 5DKh
104 As Arsenic atomic 4SKh
105 As- Arsenic anion 3PKh
106 As+ Arsenic cation 3PKh
107 Sb Antimony atom   
108 PH phosphorus monohydride 3Σ-C∞v
109 AsH Arsenic monohydride 3ΣC∞v
110 SbH Antimony monohydride   
111 NH2 Amino radical 2B1C2v
112 NH2+ Amino cation 3B1C2v
113 NH2+ Amino cation 1A1C2v
114 NH3 Ammonia 1A1C3v
115 NH3- Ammonia anion 2A1C3v
116 NH3+ ammonia cation 2A2"D3h
117 PH3 Phosphine 1A1C3v
118 PH3+ Phosphine cation 2A1C3v
119 AsH3 Arsine 1A1C3v
120 AsH3+ Arsine cation 2A1C3v
121 SbH3 Stibine   
122 AsH4+ Arsonium   
123 NH4 Ammonium radical   
124 NH4+ ammonium cation 1A1Td
125 PH4 Phosphoranyl radical   
126 PH4+ phosphonium cation   
127 O Oxygen atom 3SKh
128 O+ Oxygen atom cation 4SKh
129 S Sulfur atom 3PKh
130 S Sulfur atom   
131 S- Sulfur atom anion 2PKh
132 S+ Sulfur atom cation 4SKh
133 Se Selenium atom 3PKh
134 Se- Selenium atom anion 2PKh
135 Se+ Selenium atom cation 4SKh
136 Te Tellurium atom   
137 Te+ Tellurium atom cation   
138 OH Hydroxyl radical 2ΠC∞v
139 OH- hydroxide anion 1ΣC∞v
140 OH+ hydoxyl cation 3ΣC∞v
141 HS Mercapto radical 2ΠC∞v
142 HS- mercapto anion 1ΣC∞v
143 HS+ sulfur monohydride cation 3ΣC∞v
144 CrH Chromium hydride 6ΣC∞v
145 CrH+ Chromium hydride cation 5ΣC∞v
146 HSe Selenium monohydride 2ΠC∞v
147 HSe- selenium monohydride anion 1ΣC∞v
148 HSe+ selenium monohydride cation 3ΣC∞v
149 TeH Telluryl radical   
150 H2O Water 1A1C2v
151 H2O- water anion 2A1C2v
152 H2O- water anion 2A'Cs
153 H2O+ water cation 2B1C2v
154 HDO Water-d1 1A1C2v
155 H2S Hydrogen sulfide 1A1C2v
156 H2S+ Hydrogen sulfide cation 2B1C2v
157 H2Se Hydrogen selenide 1A1C2v
158 H2Se+ Hydrogen selenide cation 2B1C2v
159 H2Te Hydrogen Telluride   
160 H3O+ hydronium cation 1A1C3v
161 H3S+ Sulfonium cation 1A1C3v
162 H3Se+ Hydrogen Selenide, protonated 1A1C3v
163 F Fluorine atom 2PKh
164 F- Fluorine atom anion 1SKh
165 F+ Fluorine atom cation 3SKh
166 F+ Fluorine atom cation 1DKh
167 Cl Chlorine atom 2PKh
168 Cl- Chlorine atom anion 1SKh
169 Cl+ Chlorine atom cation 3PKh
170 Cl+ Chlorine atom cation 1DKh
171 Br Bromine atom 2PKh
172 Br- Bromine atom anion 1SKh
173 Br+ Bromine atom cation 3PKh
174 I- Iodine atom anion 1SKh
175 I+ Iodine atom cation 3PKh
176 HF Hydrogen fluoride 1ΣC∞v
177 HF- hydrogen fluoride anion 2ΣC∞v
178 HF+ hydrogen fluoride cation 2ΠC∞v
179 HCl Hydrogen chloride 1ΣC∞v
180 HCl- hydrogen chloride anion 2ΣC∞v
181 HCl+ hydrogen chloride cation 2ΠC∞v
182 HBr hydrogen bromide 1ΣC∞v
183 HBr- hydrogen bromide anion 2ΣC∞v
184 HBr+ hydrogen bromide cation 2ΠC∞v
185 H2Cl+ dihydrogen monochloride cation 1A1C2v
186 H2Br+ protonated hydrogen bromide 2A1C2v
187 Ne Neon atom 1SKh
188 Ne Neon atom   
189 Ne+ Neon atom cation 2PKh
190 Ar Argon atom 1SKh
191 Kr Krypton atom 1SKh
192 Kr+ Krypton cation 2PKh
193 Xe Xenon atom 1SKh
194 HeLi+ Helium Lithium cation   
195 NeH neon hydrogen 2ΣC∞v
196 ArH+ Argon hydride cation 1ΣC∞v
197 KrH+ Protonated Krypton 1ΣC∞v
198 XeH+ Xenon, protonated 1ΣC∞v
199 H2Ar H2 Ar dimer 1ΣC∞v
200 NaLi lithium sodium 1ΣC∞v
201 Na2 Sodium diatomic 1ΣgD∞h
202 Na2- sodium diatomic anion 2ΣuD∞h
203 Na2+ sodium diatomic cation 2ΣgD∞h
204 NaK+ Sodium Potassium diatomic cation 1
205 BeMg Beryllium Magnesium 1ΣC∞v
206 LiB Lithium boride 3ΠC∞v
207 LiAl Lithium Aluminum   
208 NaAl Sodium aluminum 1ΣC∞v
209 BeB Beryllium monoboride 2ΠC∞v
210 B2 Boron diatomic 3ΣgD∞h
211 B2 Boron diatomic 1ΣgD∞h
212 B2 Boron diatomic 5ΣuD∞h
213 B2+ Boron diatomic cation 2ΠD∞h
214 BAl Boron Aluminum 3ΣC∞v
215 BGa Boron Gallium 3ΣC∞v
216 AlGa Aluminum Gallium 3ΣC∞v
217 AlGa Aluminum Gallium 1ΣC∞v
218 Ga2 Gallium diatomic 3Piu 
219 HBBH Diborane(2) 3ΣGD∞h
220 B2H4 Diborane(4) D2d 1A1D2d
221 HBHHBH Diborane(4) C2V 1A1C2v
222 B2H6 Diborane 1AgD2h
223 B2H6+ Diborane cation   
224 Ga2H6 digallane 1AGD2h
225 BeC Beryllium Carbide 3Σ-C∞v
226 BeC Beryllium Carbide   
227 CaC Calcium monocarbide   
228 AlC Aluminum carbide 4ΣC∞v
229 BSi Boron silicide 4ΣC∞v
230 BSi Boron silicide 2ΣC∞v
231 C2 Carbon diatomic 1Σg+D∞h
232 C2 Carbon diatomic 3Σg- 
233 C2+ carbon diatomic cation 4ΣgD∞h
234 SiC silicon monocarbide 1ΣC∞v
235 GeC Germanium monocarbide 1ΣC∞v
236 SiGe Silicon Germanium   
237 C2H Ethynyl radical 2ΣC∞v
238 C2H- Ethynyl anion 1ΣC∞v
239 C2H2 Acetylene 1ΣgD∞h
240 C2H2+ acetylene cation 2ΠuD∞h
241 C2H2+ acetylene cation   
242 H2CC- vinylidene anion   
243 HCCH- acetylene anion   
244 HCCH- acetylene anion   
245 Si2H2 disilyne   
246 Si2H2 disilyne   
247 Si2H2 disilyne   
248 Si2H2 disilyne   
249 CH3Li methyl lithium 1A1C3v
250 CH2BH methyleneborane 1A1C2v
251 C2H3 vinyl 2A'Cs
252 C2H3- vinyl anion 1A'Cs
253 C2H3+ vinyl cation 1A1C2V bridging H
254 C2H3+ vinyl cation 1A1C2V HCCH2
255 C2H4 Ethylene 1AgD2h
256 C2H4- Ethylene anion 2AgC2h
257 C2H4+ Ethylene cation 2B3D2
258 Si2H4 Disilene   
259 Si2H4 Disilene   
260 Si2H4 Disilene   
261 CH3BH2 methylborane 1A'Cs
262 C2H5 Ethyl radical 2A'Cs
263 C2H6 Ethane 1A1gD3d
264 Si2H6 disilane 1EuD3d
265 LiN Lithium Nitride 3ΣC∞v
266 LiP Lithium monophosphide   
267 LiP Lithium monophosphide   
268 BeN+ Beryllium mononitride cation 3ΣC∞v
269 BeN+ Beryllium mononitride cation 1ΣC∞v
270 MgN Magnesium Nitride   
271 MgN Magnesium Nitride   
272 BP Boron monophosphide 3ΠC∞v
273 BP Boron monophosphide 1ΣC∞v
274 AlP Aluminum monophosphide 3ΣC∞v
275 AlP Aluminum monophosphide 3ΠC∞v
276 AlP Aluminum monophosphide 1ΣC∞v
277 GaP Gallium monophosphide 3ΣC∞v
278 GaP Gallium monophosphide 1ΣC∞v
279 GaAs Gallium arsenide 3Π 
280 GaAs Gallium arsenide 1Σ 
281 BN boron nitride 3ΠC∞v
282 BN boron nitride 1ΣC∞v
283 CN Cyano radical 2ΣC∞v
284 CN- cyanide anion 1ΣC∞v
285 SiP Silicon monophosphide 2ΠC∞v
286 N2 Nitrogen diatomic 1ΣgD∞h
287 N2 Nitrogen diatomic   
288 N2- nitrogen diatomic anion 2ΠgD∞h
289 PN Phosphorus mononitride 1ΣC∞v
290 HCN Hydrogen cyanide 1ΣC∞v
291 HCN+ hydrogen cyanide cation 2ΠC∞v
292 HNC+ hydrogen isocyanide cation   
293 HCP+ Phosphaethyne cation   
294 NNH+ Dinitrogen monohydride cation 1ΣC∞v
295 LiNH2 lithium amide   
296 HBNH Boranimine 1ΣC∞v
297 H2NN Isodiazene   
298 N2H2 (E)-diazene 1AgC2h
299 N2H2 (Z)-Diazene 1A1C2v
300 N2H2+ trans-diazene cation 2AGC2h
301 CH2NH Methanimine 1A'Cs
302 CH2NH+ Methanimine cation   
303 CHNH2 aminomethylene   
304 CHNH2+ Aminocarbene cation   
305 BH2NH2 Boranamine   
306 CH2NH2+ methyleneamine cation 1A1C2v
307 N2H4 Hydrazine 1AC2
308 N2H4+ hydrazine cation 2AGC2h
309 CH3NH2 methyl amine 1A'Cs
310 CH3NH2+ methyl amine cation 2A'Cs
311 SiH3NH2 Silane, amino   
312 N2H5+ protonated hydrazine 1A'Cs
313 BH3PH3 borane phosphine   
314 BH3NH3 borane ammonia 1A1C3v
315 CH3NH3 methyl ammonium radical 2A1C3v
316 CH3PH3+ methyl phosphine, protonated 1A1C3v
317 NH3NH3 Ammonia Dimer 1AgC2h
318 N2H7+ ammonia ammonium dimer   
319 LiO lithium oxide 2ΣC∞v
320 LiS Lithium monosulfide 2ΠC∞v
321 LiS+ Lithium sulfide cation 3ΣC∞v
322 NaO sodium monoxide 2ΣC∞v
323 KO Potassium monoxide 2ΣC∞v
324 KO+ Potassium monoxide cation 3ΣC∞v
325 NaS Sodium sulfide 2ΠC∞v
326 LiSe Lithium monoselenide   
327 CaO Calcium monoxide 1ΣC∞v
328 CaS Calcium sulfide 1ΣC∞v
329 BO boron monoxide 2ΣC∞v
330 ScO Scandium monoxide 2ΣC∞v
331 GaO Gallium monoxide 2ΣC∞v
332 GaS Gallium monosulfide   
333 CO Carbon monoxide 1ΣC∞v
334 CO- carbon monoxide anion 2ΠC∞v
335 CO+ carbon monoxide cation 2ΣC∞v
336 SiO Silicon monoxide 1ΣC∞v
337 SiS silicon monosulfide 1ΣC∞v
338 TiO Titanium monoxide 3ΔC∞v
339 CSe Carbon monoselenide 1ΣC∞v
340 GeO Germanium monoxide 1ΣC∞v
341 GeO+ Germanium monoxide cation 2ΣC∞v
342 GeS Germanium monosulfide 1ΣC∞v
343 SiSe Silicon Monoselenide   
344 SiSe+ Silicon Monoselenide cation   
345 GeSe Germanium monoselenide   
346 NO Nitric oxide 2ΠC∞v
347 NO- nitric oxide anion 3ΣC∞v
348 NO+ nitric oxide cation 1ΣC∞v
349 NS Mononitrogen monosulfide 2ΠC∞v
350 PO Phosphorus monoxide 2ΠC∞v
351 PS phosphorus sulfide 2ΣC∞v
352 VO Vanadium monoxide 4Σ- 
353 NSe Nitrogen monoselenide 2ΠC∞v
354 AsS Arsenic monosulfide 2ΠC∞v
355 PSe Phosphorus monoselenide 2ΠC∞v
356 AsSe Arsenic monoselenide 2ΠC∞v
357 O2 Oxygen diatomic 3ΣgD∞h
358 O2- oxygen diatomic anion 2ΠD∞h
359 O2-- dioxygen dianion   
360 SO Sulfur monoxide 3ΣC∞v
361 SO Sulfur monoxide 1ΣC∞v
362 SO+ sulfur monoxide cation 2ΠC∞v
363 S2 Sulfur diatomic 3ΣgD∞h
364 SeO Selenium monoxide 3ΣC∞v
365 TeO Tellurium monoxide   
366 Se2 Selenium diatomic 3ΣgD∞h
367 Te2 Tellurium diatomic   
368 LiOH lithium hydroxide 1ΣC∞v
369 KOH Potassium hydroxide 1ΣC∞v
370 BeOH beryllium monohydroxide 2A'Cs
371 BeOH beryllium monohydroxide 2ΣC∞v
372 HBO Boron hydride oxide 1ΣC∞v
373 HBS hydrogen boron sulfide 1ΣC∞v
374 COH Hydroxymethylidyne   
375 COH+ Carbon Monoxide, protonated 1ΣC∞v
376 HCO Formyl radical 2A'Cs
377 HCO- formyl anion 1A'Cs
378 HCO+ Formyl cation 1ΣC∞v
379 HNO Nitrosyl hydride 1A'Cs
380 HNO+ Nitrosyl hydride cation 2A'Cs
381 NOH Hydroxyimidogen 3A"Cs
382 NOH+ O-protonated nitric oxide 2A'Cs
383 HO2 Hydroperoxy radical 2A"Cs
384 HO2+ Hydroperoxy cation 3A"Cs
385 HSO+ Sulfur Monoxide, S-protonated   
386 SOH Sulfur Hydroxide   
387 SOH+ Sulfur Monoxide, protonated   
388 H2CO Formaldehyde 1A1C2v
389 H2CO- formaldehyde anion 2A'Cs
390 H2CO- formaldehyde anion   
391 H2CO+ formaldehyde cation 2B2C2v
392 H2CS Thioformaldehyde 1A1C2v
393 H2CS- thioformaldehyde anion   
394 H2CS- thioformaldehyde anion   
395 H2CS+ thioformaldehyde cation 2B2C2v
396 H2CSe Selenoformaldehyde   
397 H2NO nitroxide 2B1C2v
398 H2NO nitroxide 2A'Cs
399 H2O2 Hydrogen peroxide 1AC2
400 H2O2 Hydrogen peroxide 1AgC2h
401 H2OO water oxide   
402 HOSH hydrogen thioperoxide   
403 H2S2 Disulfane 1AC2
404 H2S2+ hydrogen disulfide cation 2BgC2h
405 H2Se2 hydrogen diselenide   
406 CH2OH Hydroxymethyl radical 2AC1
407 CH2OH+ hydroxymethyl cation 1A'Cs
408 CH3O- methoxy anion 1A1C3v
409 CH3O+ Methoxy cation 3A1C3v
410 H2CSH+ Thioformaldehyde, protonated 1A'Cs
411 NH2OH hydroxylamine 1A'Cs
412 NH2OH+ Hydroxylamine cation   
413 NH2SH Thiohydroxylamine   
414 NH2SH Thiohydroxylamine   
415 NH3S sulfidoazane   
416 CH3OH Methyl alcohol 1A'Cs
417 CH3OH- Methyl alcohol anion 2A'Cs
418 CH3OH- Methyl alcohol anion 2A'CS eclipsed
419 CH3OH+ Methyl alcohol cation 2A"Cs
420 CH3SH Methanethiol 1A'Cs
421 CH3SH+ Methanethiol cation 2A"Cs
422 SiH3OH silanol   
423 NH2OH2+ protonated hydroxylamine   
424 NH3OH+ N-protonated hydroxylamine   
425 H2OH2O water dimer 1A'Cs
426 CH3SH2+ protonated methylsulfide 1A'Cs
427 H2ONH3 Water Ammonia Dimer 1A'C1
428 H5O2+ Dihydroxonium ion 1AC2
429 LiF lithium fluoride 1ΣC∞v
430 LiCl lithium chloride 1ΣC∞v
431 NaF sodium fluoride 1ΣC∞v
432 NaF+ sodium fluoride cation 2ΣC∞v
433 NaCl Sodium Chloride 1ΣC∞v
434 LiBr Lithium Bromide 1ΣC∞v
435 LiI Lithium Iodide   
436 NaI Sodium Iodide   
437 LiF+ lithium fluoride cation 2ΠC∞v
438 MgF+ magnesium fluoride cation 1ΣC∞v
439 TiCl Titanium Monochloride 4ΣC∞v
440 ZnF Zinc monofluoride 2ΣC∞v
441 CaBr Calcium monobromide   
442 BF Boron monofluoride 1ΣC∞v
443 AlF Aluminum monofluoride 1Σ+C∞v
444 ScF Scandium monofluoride 1ΣC∞v
445 GaF Gallium monofluoride 1ΣC∞v
446 GaF+ Gallium monofluoride cation 2ΣC∞v
447 AlBr Aluminum monobromide   
448 GaCl Gallium monochloride 1ΣGC∞v
449 GaCl+ Gallium monochloride cation 2ΣC∞v
450 AlI Aluminum monoiodide   
451 GaBr Gallium monobromide   
452 CF Fluoromethylidyne 2ΠC∞v
453 SiF silicon monofluoride 2ΠC∞v
454 SiF+ silicon monofluoride cation 1ΣC∞v
455 SiCl Clorosilylidyne 2ΠC∞v
456 CBr Carbon monobromide 2ΠC∞v
457 GeF Germanium monofluoride 2ΠC∞v
458 GeF+ Germanium monofluoride cation 1ΣC∞v
459 GeCl Germanium monochloride 2ΠC∞v
460 GeCl+ Germanium monochloride cation   
461 SiBr Silicon monobromide 2ΠC∞v
462 SiBr+ Silicon monobromide cation   
463 NCl nitrogen monochloride 3ΣC∞v
464 AsF Arsenic monofluoride 3ΣC∞v
465 AsCl Arsenic monochloride 3ΣC∞v
466 PBr Phosphorus monobromide   
467 FO Oxygen monofluoride 2ΠC∞v
468 ClO Monochlorine monoxide 2ΠC∞v
469 ClO+ chlorine monoxide cation 3ΣC∞v
470 SF Monosulfur monofluoride 2ΠC∞v
471 SF+ sulfur monofluoride cation 3ΣC∞v
472 SCl sulfur monochloride 2ΠC∞v
473 SCl+ sulfur monochloride cation 3ΣgC∞v
474 BrO Bromine monoxide 2ΠC∞v
475 BrO+ Bromine monoxide cation   
476 SeF Selenium monofluoride 2ΠC∞v
477 SBr Sulfur monobromide radical   
478 SBr+ Sulfur monobromide cation   
479 SeCl Selenium monochloride 2ΠC∞v
480 IO Iodine monoxide   
481 SeBr Selenium monobromide   
482 BrCl Bromine monochloride 1ΣC∞v
483 F2 Fluorine diatomic 1ΣgD∞h
484 F2- flourine diatomic anion 2ΣuD∞h
485 F2+ flourine diatomic cation 2ΠgD∞h
486 ClF Chlorine monofluoride 1Σ+C∞v
487 ClF+ clorine monofluoride cation 2ΠC∞v
488 Cl2 Chlorine diatomic 1ΣgD∞h
489 Cl2+ chlorine diatomic cation 2ΠgD∞h
490 BrF Bromine monofluoride 1ΣC∞v
491 IF Iodine monofluoride 1ΣC∞v
492 Br2 Bromine diatomic 1ΣgD∞h
493 Br2- bromine diatomic anion 2ΣuD∞h
494 Br2+ bromine diatomic cation 2ΠgD∞h
495 ICl Iodine monochloride 1ΣC∞v
496 IBr Iodine monobromide 1ΣC∞v
497 I2+ Iodine diatomic cation 2ΠgD∞v
498 HCF Fluoromethylene 1A'Cs
499 HCF Fluoromethylene 3A"Cs
500 HSiF fluorosilylene   
501 HSiCl Chlorosilylene   
502 HSiBr monobromosilylene   
503 HOF Hypofluorous acid 1A'Cs
504 HOCl hypochlorous acid 1A'Cs
505 HOCl+ hypochlorous acid cation   
506 HOI Hypoiodous acid   
507 F2H+ Fluorine, protonated 1A'Cs
508 ClFH+ Chlorine fluoride, F-protonated   
509 FClH+ Chlorine fluoride, Cl-protonated   
510 Cl2H+ Chlorine, protonated 1A'Cs
511 CH2Br bromomethyl radical   
512 CH2F fluoromethyl radical 2ACs
513 CH2F+ fluoromethyl cation   
514 CH2Cl+ chloromethyl cation   
515 CH2Cl chloromethyl radical 2A'Cs
516 CH2Cl chloromethyl radical 2B1C2v
517 NH2Cl chloramine 1A'Cs
518 CH3F+ methyl fluoride cation   
519 CH3F Methyl fluoride 1A1C3v
520 CH3Cl Methyl chloride 1A1C3v
521 CH3Cl+ Methyl chloride cation   
522 SiH3F monofluorosilane 1A1C3v
523 SiH3Cl chlorosilane 1A1C1
524 CH3Br methyl bromide 1A1C3v
525 GeH3F monofluorogermane   
526 GeH3Cl monochlorogermane   
527 SiH3Br bromosilane 1A1C3v
528 SiH3I Silyl Iodide   
529 NH3Cl+ protonated monochloroammonia   
530 CH3ClH+ methyl chloride, protonated   
531 NH4Cl Ammonium chloride   
532 LiNe+ Lithium Neon cation   
533 Ne2+ Neon diatomic cation 2ΣuD∞h
534 Ar2 Argon diatomic 1SgD∞h
535 Ar2+ Argon diatomic cation 2ΣuD∞h
536 Li3 Lithium trimer 2B2C2v
537 Li3+ Lithium trimer cation 1A1'D3h
538 C3 carbon trimer 1ΣgD∞h
539 C3 carbon trimer 1A1C2v
540 SiC2 Silicon dicarbide   
541 C3H3 cyclopropenyl radical 2A'Cs
542 C3H4 cyclopropene 1A1C2v
543 CH2CCH2 allene 1A1D2d
544 CH3CCH propyne 1A'C3v
545 C3H5 Allyl radical 2A2C2v
546 C3H5 Allyl radical 2A"Cs
547 C3H6 Cyclopropane 1A1'D3h
548 CH2CHCH3 Propene 1A'Cs
549 C3H7 n-Propyl radical 2A"C1
550 C3H7+ cyclopropane, protonated   
551 CH3CHCH3 Isopropyl radical 2AC2
552 CH3CHCH3+ Isopropyl cation 1AC2
553 C3H8 Propane 1A1C2v
554 Si3H8 trisilane   
555 LiCN lithium cyanide 1ΣC*V LiCN
556 LiCN lithium cyanide 1A'Cs
557 LiCN lithium cyanide 1ΣC*V LiNC
558 NaCN Sodium Cyanide 1ΣC∞v
559 NaCN Sodium Cyanide 1ACs
560 NaCN Sodium Cyanide 1ΣC∞v
561 KCN Potassium cyanide 1ΣC∞v
562 KCN Potassium cyanide 1ΣC∞v
563 KCN Potassium cyanide 1A'Cs
564 ZnCN Zinc monocyanide 2ΣC∞v
565 ZnNC Zinc isocyanide 2ΣC∞v
566 AlCN Aluminum monocyanide   
567 AlNC Aluminum isocyanide   
568 CNN Diazocarbene   
569 N3 azide radical 2ΠgD∞h
570 N3+ azide cation 3ΣgD∞h
571 N3+ azide cation 3ΣC∞v
572 HCCN cyanomethylene 3A"Cs
573 HCCN cyanomethylene 3ΣC∞v
574 HCCN cyanomethylene   
575 HN3 hydrogen azide 1A'Cs
576 HN3+ Hydrazoic acid cation   
577 HNCNH diiminomethane 1AC2
578 NH2CN cyanamide 1A1C2v
579 HNNNH+ 1,2-Triazadienium   
580 NH2NN+ hydrazoic acid, protonated   
581 CH3CN Acetonitrile 1A1C3v
582 CH3CN- acetonitrile anion 2EC3v
583 CH3CN- acetonitrile anion 2A'Cs
584 CHNCH2 2H-Azirine   
585 CHNHCH 1H-Azirine   
586 H2CCNH Ethenimine   
587 H2CNCH methyleneaminomethylene   
588 HCCNH2 Ethynamine   
589 HCNCH2+ 2H-Azirine cation   
590 HNCNH2+ diiminomethane, protonated 1A'Cs
591 NCNH3+ Cyanamide, protonated 1A1C3v
592 NH2CNH+ cyanamide, cn protonated   
593 NH3CN+ cyanamide, amine protonated   
594 CH2CHNH vinylazine 2A"CS cis
595 CH2CHNH vinylazine 2A"CS trans
596 C2H5NH+ Protonated Aziridine 1A1C2v
597 C2H6N+ aziridine, protonated 1A1C2v
598 CH3CH2NH2 Ethylamine   
599 CH3PHCH3 dimethylphosphine 1A'Cs
600 (CH3)2NH2+ dimethylammonium cation 1A1C2v
601 CH3CH2NH3+ ethylamine, protonated 1A'Cs
602 Li2O dilithium oxide 1ΣgD∞h
603 Li2S dilithium sulfide 1ΣGD∞h
604 Li2S dilithium sulfide 1A1C2v
605 Na2O disodium monoxide 1ΣgLinear
606 Na2O disodium monoxide 1A1C2v
607 Na2S Sodium sulfide   
608 Na2S Sodium sulfide   
609 LiO2 Lithium dioxide   
610 NaO2 Sodium superoxide   
611 CCO Dicarbon monoxide 3ΣC∞v
612 CCO Dicarbon monoxide 1ΠC∞v
613 NCO isocyanato radical 2ΠC∞v
614 N2O Nitrous oxide 1ΣC∞v
615 N2O- Nitrous oxide anion 2A'Cs
616 CO2 Carbon dioxide 1ΣgD∞h
617 OCS Carbonyl sulfide 1ΣC∞v
618 CS2 Carbon disulfide 1ΣgD∞h
619 TiO2 Titanium dioxide 1A1C2v
620 SiS2 Silicon disulfide 1ΣGD∞h
621 GeO2 Germanium dioxide 1ΣgD∞h
622 OCSe Carbonyl selenide 1ΣC∞v
623 SCSe Carbon sulfide selenide   
624 CSe2 Carbon diselenide 1A1D∞h
625 SCTe Carbon sulfide Telluride   
626 NO2 Nitrogen dioxide 2A1C2v
627 NO2+ Nitrogen dioxide cation 1ΣGD∞h
628 NSO sulfinyl amidogen   
629 SNO Nitrogen oxide sulfide   
630 O3 Ozone 1A1Cs
631 SO2 Sulfur dioxide 1A1C2v
632 SSO Disulfur monoxide 1A'Cs
633 S3 Sulfur trimer 1A1C2v
634 S3 Sulfur trimer   
635 S3+ Sulfur trimer cation 2B2C2v
636 SeO2 Selenium dioxide 1A1C2v
637 SeO2+ Selenium dioxide cation 2A1C2v
638 TeO2 Tellurium Dioxide   
639 HCCO ketenyl radical 2ΠC∞v
640 HCCO ketenyl radical 2A"Cs
641 HCNO fulminic acid 1ΣC∞v
642 HCNO fulminic acid 1A'Cs
643 HNCS Isothiocyanic acid   
644 HNCS Isothiocyanic acid   
645 HSCN thiocyanic acid 1A'Cs
646 HNNO+ Nitrous oxide, N-protonated 1A'Cs
647 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
648 HOCO Hydrocarboxyl radical 1A'cis
649 HOCO Hydrocarboxyl radical 1A'trans
650 O3H+ protonated ozone 1A'Cs
651 O3H+ protonated ozone   
652 SO2H+ protonated sulfur dioxide 1A'Cs
653 C2H2O Oxirene 1A1C2v
654 CH2CO Ketene 1A1C2v
655 CH2CS Thioketene   
656 Be(OH)2 Beryllium hydroxide   
657 Be(OH)2 Beryllium hydroxide   
658 Be(OH)2 Beryllium hydroxide   
659 NH2NO Nitrosamide 1AC1
660 H2COO Dioxymethyl radical 2A'Cs
661 H2COO+ dioxymethyl cation 2A'Cs
662 HCOOH Formic acid 1A'Cs
663 HCOOH Formic acid   
664 HSSSH trisulfane 1A'Cs
665 CH2BOH hydroxy(methylene)borane 1A'Cs
666 BH3CO Borane carbonyl 1A1C3v
667 CH3BO Borane, methyloxo- 1A1C3v
668 CH2COH+ ketene, protonated   
669 CH2NOH formaldoxime 1A'Cs
670 CH3NO nitrosomethane 1A'Cs
671 CNOH3 1,2-oxaziridine 1AC1
672 HOCHNH hydroxymethylimine 1A'CS H all up
673 CHSNH2 thioformamide   
674 NHCHSH Methanimidothioic acid   
675 C2H4O Ethylene oxide 1A1C2v
676 C2H4O+ ethylene oxide cation   
677 CH3CHO Acetaldehyde 1A'Cs
678 CH3CHO+ acetaldehyde cation   
679 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
680 C2H4S Thiirane 1A1C2v
681 CH2CHSH Ethenethiol   
682 CH3CHS Thioacetaldehyde 1A'C1
683 NH2CHOH+ Formamide, O-protonated   
684 CH3SSH Hydrogen methyl disulfide   
685 HSCH2SH Methanedithiol   
686 H2OH2CO water formaldehyde dimer 1AC1
687 C2H4OH+ ethylene oxide, protonated 1A'Cs
688 CH3CHOH 1-hydroxy-ethyl radical 2AC1
689 CH3CHOH+ acetaldehyde, protonated 1A'Cs
690 NH2CH2OH aminomethanol   
691 CH3CH2OH Ethanol 1A'Cs
692 CH3OCH3 Dimethyl ether 1A1C2v
693 CH3CH2SH ethanethiol 1A'Cs
694 CH3CH2SH ethanethiol 1AC1
695 CH3SCH3 Dimethyl sulfide 1A1C2v
696 CH3SCH3+ dimethyl sulfide cation   
697 CH3SeCH3 dimethylselenide 1A1C2v
698 CH3OHH2O methanol water dimer 1A'C1
699 H2OCH3OH water methanol dimer 1AC1
700 CuF2 Copper difluoride 2ΠgD∞h
701 CNF iso cyanogen fluoride 1ΣC∞v
702 BrCN Cyanogen bromide 1ΣC∞v
703 ICN Cyanogen iodide 1ΣC∞v
704 FBO Boron monofluoride monoxide   
705 BeBr2 Beryllium bromide   
706 CaBr2 Calcium dibromide   
707 FCO Carbonyl fluoride 2A'Cs
708 FCO+ Carbonyl fluoride cation 1ΣC∞v
709 ClCO carbonyl monochloride 2A'Cs
710 BF2 Boron difluoride radical 2A1C2v
711 FNO Nitrosyl fluoride 1A'Cs
712 ClNO Nitrosyl chloride 1A'Cs
713 FNS Thionitrosyl fluoride 1A'Cs
714 FSN Thiazyl fluoride 1A'Cs
715 OPCl Phosphorus oxychloride   
716 INO Nitrosyl iodide 1A'Cs
717 CF2 Difluoromethylene 1A1D∞h
718 CFCl chlorofluoromethylene 1A'Cs
719 SiF2 Silicon difluoride 1A1C2v
720 SiF2+ Silicon difluoride cation 2A1C2v
721 GeCl2 Germanium dichloride 1A1C2v
722 CBr2 dibromomethylene 1A1C2v
723 CBr2 dibromomethylene 3B1C2v
724 FOO+ Fluorine dioxide cation   
725 OClO Chlorine dioxide 2B1D∞h
726 OClO- Chlorine dioxide anion 1A'Cs
727 ClSO Sulfur chloride oxide 2A"Cs
728 BrOO Bromine dioxide   
729 OBrO Bromine dioxide radical 2B1C2v
730 PF2 Phosphorus difluoride   
731 PF2+ Phosphorus difluoride cation   
732 FClO chlorosyl fluoride 1A'Cs
733 ClOF Chlorine hypofluorite 1A'Cs
734 SF2 sulfur difluoride 1A1C2v
735 SeF2 Selenium difluoride   
736 SeCl2 Selenium Dichloride   
737 SBr2 Sulfur dibromide   
738 SeBr2 Selenium dibromide   
739 Br3- tribromide anion   
740 I3- triiodide   
741 SFCl Sulfur chloride fluoride   
742 HCCF Fluoroacetylene 1ΣC∞v
743 HCCCl Chloroacetylene 1ΣC∞v
744 HCCBr bromoacetylene 1ΣC∞v
745 HFCO+ formyl fluoride cation 2A'Cs
746 CHCl2 dichloromethyl radical 2B1C2v
747 CHCl2 dichloromethyl radical 2A'Cs
748 CHF2 difluoromethyl radical 2ACs
749 CHF2+ difluoromethyl cation   
750 CHFCl Chlorofluoromethyl radical   
751 CHFCl+ Chlorofluoromethyl cation   
752 CHCl2+ dichloromethyl cation   
753 CHBr2 dibromomethyl radical   
754 NHF2 difluoramine   
755 NHCl2 dichloroamine   
756 CH2F2 Methane, difluoro- 1A1C2v
757 SiH2F2 difluorosilane   
758 CH2Cl2 Methylene chloride 1A1C2v
759 CH2BrF Methane, bromofluoro- 1A'Cs
760 CH2BrCl Methane, bromochloro- 1A'Cs
761 CH2FI fluoroiodomethane   
762 CH2Br2 dibromomethane 1A1C2v
763 CH2ClI chloroiodomethane   
764 CH2I2 Diiodomethane   
765 SiH2Cl2 dichlorosilane 1A1C2v
766 CH3MgBr Methyl Magnesium Bromide   
767 CH2CHF Ethene, fluoro- 1A'Cs
768 C2H3I Vinyl iodide   
769 CH2FOH fluoromethanol   
770 CH2CH2Cl 2-chloroethyl radical 2A'Cs
771 CHClCH3 1-chloroethyl radical 2AC1
772 C2H5Br Ethyl bromide 1A'Cs
773 C2H5I Ethyl iodide   
774 XeF2 Xenon difluoride   
775 B4H10 Tetraborane(10) 1A1C2v
776 C4 Carbon tetramer 3ΣgD∞h
777 C4 Carbon tetramer   
778 C4H2 Diacetylene 1ΣgD∞h
779 C4H2+ diacetlyene cation 2ΠgD∞h
780 C4H4 Tetrahedrane   
781 C4H6 1-Methylcyclopropene 1AC1
782 CHCCH2CH3 1-Butyne 1A'Cs
783 C4H8 methylcyclopropane 1A'Cs
784 CH2CHCH2CH3 1-Butene 1AC1
785 CH3CH2CH2CH3 Butane 1AgAnti
786 CH3CH2CH2CH3 Butane 1AGauche
787 Li3N trilithium nitride 1A'D3h
788 Li3N trilithium nitride 1A1C3v
789 C2N2 Cyanogen 1ΣgD∞h
790 As4 Arsenic tetramer 1A1Td
791 HCCCN+ Cyanoacetylene cation 2ΠC∞v
792 H2CNCN cyanamide, methylene   
793 HNCCNH Ethenediimine   
794 CH3N3 methyl azide 1A'Cs
795 NH2CCNH2 Diaminoacetylene 1AC2
796 NH2CCNH2 Diaminoacetylene 1A1D2d
797 NH2CH2CN Aminoacetonitrile 1A'Cs
798 CH3NHN2+ methyl azide, protonated 1AC1
799 C2H5CN ethyl cyanide 1A'Cs
800 C4H6 Bicyclo[1.1.0]butane 1A1C2v
801 H2NCHCHNH2 diaminoethylene   
802 CH7N3 triaminomethane   
803 C4H8 cyclobutane 1A1D2d
804 NH2CH2CH2CH3 1-Propanamine 1A'Cs
805 P(CH3)3 trimethylphosphine 1A1C3v
806 N(SiH3)3 trisilylamine   
807 (CH3)3NH+ protonated trimethyl amine   
808 C3H7NH3+ n-propylamine, protonated 1A'Cs
809 K2O2 dipotassium dioxide   
810 C3O Tricarbon monoxide 1ΣC∞v
811 ONNO NO dimer 1Agtrans C2H
812 ONNO NO dimer 1A1cis C2V
813 S2N2 Disulfur dinitride 1AGD2h
814 CS3-- Carbonotrithioate   
815 NO3- nitrate anion 1A1'D3h
816 SO3 Sulfur trioxide 1A1'D3h
817 SO3-- Sulfate dianion   
818 S4 Sulfur tetramer   
819 S4 Sulfur tetramer   
820 S4 Sulfur tetramer   
821 TeO3 Tellurium trioxide   
822 HNO3 Nitric acid 1A'Cs
823 NH2NO2 nitramide 1A'Cs
824 C3H2O Propadienal   
825 C3H2O Propadienal   
826 C2H2O2 Ethanedial 1AgC2h
827 H2SO3 Sulfurous acid 1A'Cs
828 C2H3NO Nitrosoethylene   
829 CH3NCO methylisocyante   
830 HOCH2CN cyanomethanol   
831 CH3NO2 Methane, nitro- 1A'Cs
832 NH2COOH Carbamic acid 1A'Cs
833 NH2COOH Carbamic acid 1AC1
834 H3AlO3 Aluminum hydroxide   
835 CH2CHCHO Acrolein 1A'Cs
836 CH2CHCHO Acrolein   
837 NH2CONH2 Urea 1A1C2v
838 NH2COOH2+ Carbamic acid, O-protonated 1AC1
839 NH3COOH+ protonated Carbamic acid 1A'Cs
840 H2OHCOOH Water formic acid dimer 1 1AC1
841 H2OHCOOH Water formic acid dimer 2 1AC1
842 HCOOHH2O Formic acid water dimer 1AC1
843 CH3COCH2 Acetonyl radical 2A"Cs
844 CH2C(OH)NH2 1-amino vinyl alchohol   
845 CH3C(OH)=NH Ethaninidic acid   
846 CH3CHNOH Acetaldoxime 1A'CS cis
847 HCONHCH3 N-methylformamide 1A'CS cis
848 HCONHCH3 N-methylformamide 1A'CS trans
849 CH3CSNH2 Ethanethioamide   
850 CH5N2O+ urea, N-protonated 1A'Cs
851 H2NCOHNH2+ urea, protonated 1A'Cs
852 C3H5OH Cyclopropanol 1AC1
853 C3H6O 2-Propen-1-ol 1AC1
854 C3H6O Acetone enol 1A'Cs
855 C3H6O Oxetane 1A1C2v
856 C3H6O Oxetane 1A'Cs
857 CH3CH2CHO Propanal 1A'Cs
858 CH3COCH3 Acetone 1A1C2v
859 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
860 C3H7OH 1-Propanol   
861 CH3OC2H5 Ethane, methoxy- 1A'Cs
862 H2OCH3OCH3 water dimethylether dimer 1AC1
863 Li2F2 Lithium fluoride dimer   
864 FNO2 Nitryl fluoride 1A1C2v
865 FONO Nitrosyl hypofluorite 1A'CS cis
866 ClONO chlorine nitrite 1A'CS cis
867 CF2O Carbonic difluoride 1A1C2v
868 CF2O+ Carbonic difluoride cation   
869 BF3 Borane, trifluoro- 1A'D3h
870 BF3+ boron trifluoride cation   
871 AlF3 Aluminum trifluoride 1A1'D3h
872 BClF2 Chlorodifluoroborane   
873 ScF3 Scandium trifluoride 1A1'D3h
874 BCl3 Borane, trichloro- 1A1'D3h
875 BCl3+ Boron Trichloride cation   
876 GaF3 Gallium trifluoride 1A1'D3h
877 GaCl3 Gallium trichloride 1A1'D3h
878 CF3- Trifluoromethyl anion 1A1C3v
879 CF3+ Trifluoromethyl cation 1A1'D3h
880 CF2Cl difluorochloromethyl radical   
881 SiF3 Silicon trifluoride radical 2A1C3v
882 SiF3+ Silicon trifluoride cation 1A1'D3h
883 CFCl2 dichlorofluoromethyl radical   
884 CBr3 tribromomethyl radical   
885 ClO2F Chloryl fluoride 1A'Cs
886 ClOOCl Dichlorine dioxide 1AC2
887 SSCl2 Thiothionyl chloride   
888 NF3 Nitrogen trifluoride 1A1C3v
889 NCl3 nitrogen trichloride 1A1C3v
890 SbF3 Antimony Trifluoride   
891 AsCl3 Arsenous trichloride 1A1C3v
892 SbCl3 Antimony Trichloride   
893 NBr3 Nitrogen Tribromide 1A1C3v
894 NI3 Nitrogen triiodide   
895 PI3 Phosphorus triiodide   
896 ClF3 Chlorine trifluoride 1A1'D3h
897 ClF3 Chlorine trifluoride 1A1C2v
898 IF3 iodone trifluoride   
899 HClO3 Chloric Acid 1A'Cs
900 HClO3 Chloric Acid 1AC1
901 CHF3 Methane, trifluoro- 1A1C3v
902 SiHF3 trifluorosilane   
903 CHCl3 Chloroform 1A1C3v
904 CHBrF2 Methane, bromodifluoro- 1A'Cs
905 CHFClBr fluorochlorobromomethane 1AC1
906 CHBrCl2 Methane, bromodichloro- 1A'Cs
907 CHF2I difluoroiodomethane   
908 CHBr2F dibromofluoromethane   
909 CHFClI fluorochloroiodomethane   
910 NF3H+ protonated nitrogen trifluoride 1A1C3v
911 AsF3H+ Arsenic trifluoride, protonated   
912 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
913 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
914 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
915 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
916 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
917 C2H4F2 1,2-difluoroethane 1AgC2H anti
918 C2H4F2 1,2-difluoroethane 1AC2 gauche
919 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
920 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
921 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
922 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
923 CH2BrCH2Cl 1-bromo-2-chloroethane   
924 CH2BrCH2Cl 1-bromo-2-chloroethane   
925 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
926 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
927 CH2CHCH2F Allyl Fluoride   
928 CH2CHCH2F Allyl Fluoride   
929 CH3CHCHF trans-1-Fluoro-1-propene   
930 CH2FCH2OH 2-fluoroethanol   
931 CH2ClCH2OH 2-Chloroethanol 1A'Cs
932 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
933 CH2FCH2CH3 1-Fluoropropane 1A'Cs
934 CH2FCH2CH3 1-Fluoropropane   
935 CH3CHFCH3 2-Fluoropropane 1A'Cs
936 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
937 B5H9 pentaborane9   
938 C5H4 pentatetraene   
939 C5H6 Propellane 1A1D3h
940 C5H8 Bicyclo[1.1.1]pentane   
941 C5H8 Ethenylcyclopropane 1A'Cs
942 CH2N4 1H-Tetrazole 1A'Cs
943 C3H4N2 1H-Imidazole 1A'Cs
944 C3H4N2 2H-Imidazole 1A1C2v
945 C3H4N2 4H-Imidazole 1A'Cs
946 C4H5N Pyrrole 1A1C2v
947 C4H6N+ pyrrole, alpha-protonated 1A'Cs
948 C4H6N+ pyrrole, beta-protonated 1A'Cs
949 C4H6N+ pyrrole, protonated 1A1C2v
950 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
951 CH3CH2CH2CN Butanenitrile 1A'Cs
952 NH(C2H5)2 diethylamine 1A'Cs
953 C3O2 Carbon suboxide 1ΣGD∞h
954 B2O3 diboron trioxide   
955 B2O3 diboron trioxide   
956 MgCO3 Magnesium Carbonate 1A1C2v
957 BeCO3 Beryllium Carbonate 1A1C2v
958 CHOOCHO diformyl ether   
959 C3H3NO Isoxazole 1A'Cs
960 C3H3NO Oxazole 1A'Cs
961 C3H3NS Thiazole   
962 C4H4O Furan 1A1C2
963 CH3COCCH 3-butyn-2-one 1A'Cs
964 C4H4Se selenophene   
965 CH3OCH2CN Methoxyacetonitrile 1A'Cs
966 CH3OCH2CN Methoxyacetonitrile 1AC1
967 CH3SO2NH2 methanesulfonamide 1A'Cs
968 CH2CHSCHCH2 Divinyl sulfide   
969 HCOOC2H5 Ethyl formate 1A'Cs
970 C2H6O2S Dimethyl sulfone 1A1C2v
971 C4H8S Thiophene, tetrahydro- 1AC1
972 C4H10O Ethoxy ethane 1A1C2v
973 C4H10O Methyl propyl ether 1AC1
974 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
975 C4H9SH 1-Butanethiol   
976 BrONO2 Bromine nitrate 1A'Cs
977 CF3Cl Methane, chlorotrifluoro- 1A1C3v
978 CF2Cl2 difluorodichloromethane 1A1C2v
979 TiF4 Titanium tetrafluoride 1A1Td
980 CF3Br Bromotrifluoromethane 1A1C3v
981 GeF4 Germanium tetrafluoride 1A1Td
982 CCl4 Carbon tetrachloride 1A1Td
983 CBrCl2F bromodichlorofluoromethane   
984 CBr2ClF dibromochlorofluoromethane   
985 CBr2Cl2 dibromodichloromethane 1A1C2v
986 CCl3I trichloroiodomethane   
987 CFBr3 fluorotribromomethane 1A1C3v
988 CFClBrI fluorochlorobromoiodomethane   
989 CBr3Cl tribromochloromethane 1A1C3v
990 CF2I2 difluorodiiodomethane   
991 CBr4 Carbon tetrabromide 1A1Td
992 CCl2I2 dichlorodiiodomethane   
993 SiBr4 Silicon tetrabromide 1A1Td
994 GeBr4 Germanium tetrabromide   
995 CI4 tetraiodomethane   
996 SiI4 silicon tetraiodide   
997 ClOF3 Chlorine trifluoride oxide 1A'Cs
998 SF4 Sulfur tetrafluoride 1A1C2v
999 SeF4 Selenium tetrafluoride   
1000 SCl4 Sulfur tetrachloride   
1001 CH2ClCCCl 1,3-dichloropropyne   
1002 CHCl2CCH 3,3-dichloropropyne   
1003 CHCl2CHO dichloroacetaldehyde   
1004 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1005 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1006 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1007 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1008 CH2FCH2CH2F 1,3-difluoropropane   
1009 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1010 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1011 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1012 XeF4 Xenon tetrafluoride   
1013 C2H2N2O Furazan   
1014 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1015 NH3BF3 Amminetrifluoroboron 1A1C3v
1016 C6H2 hexatriyne 1ΣgD∞h
1017 C6H6 Prismane   
1018 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1019 C6H6 Benzene 1A1gD6h
1020 C6H6 Benzvalene 1A1C2v
1021 C6H6 Dewar Benzene   
1022 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1023 C6H7+ benzene, protonated 1A1C2v
1024 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1025 C6H10 1,5-Hexadiene 1AgC2
1026 C6H10 3-Hexyne 1A1C2v
1027 C6H12 2,3-dimethylbut-1-ene 1A'C2
1028 C6H12 hex-1-ene 1A'Cs
1029 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1030 C4H2N2 Fumaronitrile 1AgC2h
1031 C5H6N+ Pyridinium 1A1C2v
1032 MgSO4 Magnesium Sulfate 1A1C2v
1033 N2O4 Dinitrogen tetroxide 1AgD2d
1034 C3H2O3 vinylene carbonate   
1035 C2H2O4 Oxalic Acid 1AgC2h
1036 C2H4N2S2 Ethanedithioamide 1AGC2h
1037 C2H4O4 Formic acid dimer 1AGC2h
1038 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1039 C5H6O 2H-Pyran   
1040 C5H6O Pentadienal   
1041 C4H6O2 γ–Butyrolactone 1AC1
1042 C3H6O3 1,3,5-Trioxane 1A1C1
1043 C3H6S3 1,3,5-Trithiane 1A1C3v
1044 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1045 C5H8O Cyclopentanone 1AC2
1046 C5H8O Methyl cyclopropyl ketone 1A'Cs
1047 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1048 C4H8O2 Ethyl acetate 1A'Cs
1049 C5H10O 2-methylbutyraldehyde 1AC1
1050 C5H10O 3-Pentanone 1A1C2v
1051 C4F2 difluorobutadiyne   
1052 ClCOClCO Oxalyl chloride 1AGC2h
1053 B2Cl4 Diboron tetrachloride 1A1D2
1054 C2ClF3 Ethene, chlorotrifluoro-   
1055 CF2CCl2 difluorodichloroethylene 1A1C2v
1056 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1057 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1058 C2Br4 tetrabromoethene   
1059 CF3OF Trifluoromethylhypofluorite 1A'Cs
1060 SiF5- silicon pentafluoride anion   
1061 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1062 PF5 Phosphorus pentafluoride 1A1'D3h
1063 SF5+ pentafluoro sulfur cation 1A1'D3h
1064 IF5 pentafluoroiodine   
1065 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1066 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1067 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1068 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1069 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1070 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1071 C4H3ClO Furan, 2-chloro 1A'Cs
1072 C4H3ClO Furan,3-chloro 1A'Cs
1073 C4H8O2 Butanoic acid 1AC1
1074 C7H7 cycloheptatrienyl radical 2A2C2v
1075 C7H7+ cycloheptatrienyl cation 1A1'D7h
1076 CH(CN)3 tricyanomethane   
1077 HN=C=C(CN)2 Dicyanoketenimine   
1078 C5H4O2 furfural 1A'OCCO cis
1079 C5H4O2 furfural 1A'OCCO trans
1080 C6H6O 2,5-Cyclohexadienone 1A1C2v
1081 C5H8O2 Acetylacetone 1AC2
1082 C7H10 Norbornene   
1083 C6H12O Oxepane   
1084 F2CCCF2 tetrafluoroallene   
1085 CF3COO- trifluoro acetate anion 1A'Cs
1086 CF3COF trifluoroacetyl fluoride 1A'Cs
1087 PF6 Hexafluorophosphate neutral 2B2C2v
1088 PF6- Hexafluorophosphate ion 1A1GOh
1089 SF6 Sulfur Hexafluoride 1A1GOh
1090 SeF6 Selenium hexafluoride 1A1GOh
1091 CF3CHF2 pentafluoroethane 1A'Cs
1092 C8H8 cubane 1A1GOh
1093 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1094 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1095 S4N4 Tetrasulfur tetranitride   
1096 C6H5CHO benzaldehyde 1A'Cs
1097 C5H9NO2 Proline 1AC1
1098 C2Cl6 hexachloroethane 1A1gD3d
1099 C6H4F2 1,4-difluorobenzene 1AgD2h
1100 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1101 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1102 C6H4Cl2 1,4-dichlorobenzene   
1103 C6H5NO nitrosobenzene 1A'Cs
1104 C9H20 Nonane 1A1C2v
1105 C3H3N3O3 cyanuric acid 1A1'D3h
1106 C3F6 hexafluoropropene   
1107 C8H18O 1-Octanol   
1108 C10H8 Azulene 1A1C2v
1109 C10H8 naphthalene 1AgD2h
1110 C10H10 bullvalene   
1111 C10H22 Decane 1AGC2h
1112 B12H12-- Dodecahydrododecaborate(2-)   
1113 C12H8 biphenylene 1AgD2h
1114 C6H12O6 Inositol 1A1GD3d
1115 S2F10 disulphur decafluoride   
1116 C13H10 Fluorene   
1117 C14H14 Bibenzyl 1AC2
1118 C6H5COC6H5 benzophenone 1AC2
1119 C19H16 Triphenylmethane 1AC3
1120 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 D2 Deuterium diatomic d2  
5 HD Deuterium hydride hd  
6 H3+ hydrogen trimer cation h3+  
7 He- Helium atom anion he-  
8 HeH Helium hydride heh  
9 Na- Sodium atom anion na-  
10 K- Potassium atom anion k-  
11 K+ Potassium atom cation k+  
12 Cu- Copper atom anion cu-  
13 Cu+ Copper atom cation cu+  
14 LiH- lithium hydride anion lih-  
15 NaH sodium hydride nah  
16 NaH- sodium hydride anion nah-  
17 NaH+ sodium hydride cation nah+  
18 KH+ Potassium hydrogen cation kh+  
19 CuH Copper monohydride cuh  
20 Be- Beryllium atom anion be-  
21 Mg- Magnesium atom anion mg-  
22 Ca- Calcium atom anion ca-  
23 Ca+ Calcium atom cation ca+  
24 Zn- Zinc atom anion zn-  
25 Zn+ Zinc atom cation zn+  
26 BeH- berylium monohydride anion beh-  
27 BeH+ beryllium monohydride cation beh+  
28 MgH- magnesium monohydride anion mgh-  
29 MgH+ magnesium monohydride cation mgh+  
30 CaH Calcium monohydride cah  
31 CaH+ Calcium monohydride cation cah+  
32 ZnH Zinc monohydride znh  
33 BeH2 beryllium dihydride beh2  
34 CaH2 Calcium Hydride cah2  
35 ZnH2 Zinc hydride znh2  
36 B- Boron atom anion b-  
37 BH- boron monohydride anion bh-  
38 BH+ boron monohydride cation bh+  
39 AlH aluminum monohydride alh  
40 AlH- aluminum monohydride anion alh-  
41 AlH+ aluminum monohydride cation alh+  
42 BH2 boron dihydride bh2  
43 BH2- boron dihydride anion bh2-  
44 BH2+ Boron dihydride cation bh2+  
45 AlH2 aluminum dihydride alh2  
46 AlH2- aluminum dihydride anion alh2-  
47 AlH2+ aluminum dihydride cation alh2+  
48 BH3 boron trihydride bh3  
49 BH3- boron trihydride anion bh3-  
50 AlH3+ aluminum trihydride cation alh3+  
51 GaH3 Gallium trihydride gah3  
52 AlH4- Aluminum tetrahydride anion alh4-  
53 C- Carbon atom anion c-  
54 Ti- Titanium atom anion ti-  
55 Ti+ Titanium atom cation ti+  
56 CH- methylidyne anion ch-  
57 CH+ Methylidyne cation ch+  
58 SiH- silicon monohydride anion sih-  
59 SiH2 silicon dihydride sih2  
60 SiH2- silicon dihydride anion sih2-  
61 SiH2+ silicon dihydride cation sih2+  
62 GeH2- germylene anion geh2-  
63 SiH3- Silyl anion sih3-  
64 CD4 methane-d4 cd4  
65 CH2D2 methane-d2 ch2d2  
66 CH3D methane-d ch3d  
67 CH4+ Methane cation ch4+  
68 CHD3 methane-d3 chd3  
69 SiH4+ Silane cation sih4+  
70 N- Nitrogen atom anion n-  
71 P- Phosphorus atom anion p-  
72 P+ Phosphorus atom cation p+  
73 NH Imidogen nh  
74 NH- Imidogen anion nh-  
75 NH+ imidogen cation nh+  
76 PH- phosphorus monohydride anion ph-  
77 PH+ phosphorus monohydride cation ph+  
78 AsH+ Arsenic monohydride cation ash+  
79 ND2 Amidogen-d2 nd2  
80 NH2- amino anion nh2-  
81 PH2 Phosphino radical ph2  
82 PH2- Phosphino anion ph2-  
83 PH2+ Phosphino cation ph2+  
84 AsH2 Arsenic dihydride ash2  
85 AsH2+ Arsenic dihydride cation ash2+  
86 ND3 Ammonia-d3 nd3  
87 O- Oxygen atom anion o-  
88 Cr Chromium atom cr  
89 DO Hydroxyl-d od  
90 DS Mercapto-d ds  
91 D2O Deuterium oxide d2o  
92 D2S Hydrogen sulfide-d2 d2s  
93 H2S- Hydrogen sulfide anion h2s-  
94 Mn Manganese atom mn  
95 I Iodine atom iodine  
96 DF Hydrofluoric acid-d df  
97 DCl Hydrochloric acid-d dcl  
98 HI Hydrogen iodide hi  
99 HI+ Hydrogen iodide cation hi+  
100 H2F+ dihydrogen fluoride cation h2f+  
101 H2I+ Iodonium h2i+  
102 Ne- Neon atom anion ne-  
103 Ar- Argon atom anion ar-  
104 Ar+ Argon atom cation ar+  
105 Fe Iron atom fe  
106 NeH+ neon hydrogen cation neh+  
107 Co Cobalt atom cobalt  
108 Ni Nickel atom ni  
109 Li2 Lithium diatomic li2  
110 Li2- lithium diatomic anion li2-  
111 NaLi- lithium sodium anion lina-  
112 NaLi+ lithium sodium cation lina+  
113 LiK Lithium Potassium lik  
114 NaK Sodium Potassium nak  
115 K2 Potassium diatomic k2  
116 Cu2 Copper diatomic cu2  
117 LiBe Lithium Beryllium libe  
118 LiMg Lithium magnesium limg  
119 NaBe Sodium Beryllium nabe  
120 NaMg Sodium Magnesium namg  
121 Be2 Beryllium diatomic be2  
122 Be2- Beryllium diatomic anion be2-  
123 Be2+ Beryllium diatomic cation be2+  
124 Mg2 Magnesium diatomic mg2  
125 Mg2- magnesium diatomic anion mg2-  
126 Mg2+ magnesium diatomic cation mg2+  
127 Ca2 Calcium diatomic ca2  
128 B2- Boron diatomic anion b2-  
129 Al2 Aluminum diatomic al2  
130 Al2- aluminum diatomic anion al2-  
131 Al2+ aluminum diatomic cation al2+  
132 LiBH4 Lithium borohydride libh4  
133 Al2H6 dialane al2h6  
134 LiC Lithium Carbide lic  
135 BC boron monocarbide bc  
136 BC- boron monocarbide anion bc-  
137 BC+ boron monocarbide cation bc+  
138 C2- carbon diatomic anion c2-  
139 SiC silicon monocarbide sic  
140 SiC- silicon monocarbide anion sic-  
141 SiC+ silicon monocarbide cation sic+  
142 Si2 Silicon diatomic si2  
143 Si2- silcon diatomic anion si2-  
144 Si2+ silcon diatomic cation si2+  
145 Ge2 Germanium diatomic ge2  
146 C2H+ Ethynyl cation c2h+  
147 ZnCH2 Zinc methylene znch2  
148 CCH2 vinylidene vinylidene  
149 CuCH3 monomethyl copper cuch3  
150 ZnCH3 Zinc monomethyl znch3  
151 CH3CH methylmethylene ch3ch  
152 CH2SiH2 silaethylene ch2sih2  
153 C2H5- Ethyl anion c2h5-  
154 C2H5+ Ethyl cation c2h5+  
155 C2H6+ ethane cation c2h6+  
156 CH3SiH3 methyl silane ch3sih3  
157 GeH3CH3 methyl germane geh3ch3  
158 C2H7+ Ethane, protonated c2h7+  
159 LiN+ Lithium Nitride cation lin+  
160 BeN Beryllium mononitride ben  
161 BeN- Beryllium mononitride anion ben-  
162 BN- boron nitride anion bn-  
163 AlN- aluminum mononitride anion aln-  
164 AlN+ aluminum mononitride cation aln+  
165 GaN Gallium mononitride gan  
166 BN+ boron nitride cation bn+  
167 AlN Aluminum nitride aln  
168 CN+ Cyano cation cn+  
169 CP Carbon monophosphide cp  
170 CP- carbon monophosphide anion cp-  
171 CP+ carbon monophosphide cation cp+  
172 SiN Silicon nitride sin  
173 SiN- silicon mononitride anion sin-  
174 SiN+ silicon mononitride cation sin+  
175 SiP- Silicon monophosphide anion sip-  
176 SiP+ Silicon monophosphide cation sip+  
177 TiN Titanium mononitride tin  
178 N2+ diatomic nitrogen cation n2+  
179 PN- phosphorus nitride anion pn-  
180 PN+ phosphorus nitride cation pn+  
181 P2 Phosphorus diatomic p2  
182 P2- phosphorus diatomic anion p2-  
183 P2+ phosphorus diatomic cation p2+  
184 AsN Arsenic mononitride asn  
185 AsP Arsenic monophosphide asp  
186 SbN Antimony nitride sbn  
187 As2 Arsenic diatomic as2  
188 HNB hydrogen nitrogen boron hnb  
189 HNC hydrogen isocyanide hnc  
190 HCN- Hydrogen cyanide anion hcn-  
191 HCP Phosphaethyne hcp  
192 NNH Dinitrogen monohydride nnh  
193 HPO Hydrogen phosphorus oxide hpo  
194 HPO+ Hydrogen phosphorus oxide cation hpo+  
195 CNH2 Aminomethylidyne radical cnh2  
196 CNH2+ N-protonated hydrogen isocyanide cnh2+  
197 H2CN Dihydrogen cyanide radical h2cn  
198 H2CN+ hydrocyanonium cation h2cn+  
199 HCNH methyleneazane hcnh  
200 HCNH+ N-protonated HCN hcnh+  
201 CH2PH Phosphaethene ch3p  
202 P2H4 Diphosphine p2h4  
203 CH3PH2 Methyl phosphine ch3ph2  
204 CH3NH3+ protonated methylamine ch3nh3+  
205 LiO- lithium oxide anion lio-  
206 LiO+ lithium oxide cation lio+  
207 NaO- sodium oxide anion nao-  
208 NaO+ sodium oxide cation nao+  
209 CuO Copper Monoxide cuo  
210 BeO beryllium oxide beo  
211 BeO- Beryllium monoxide anion beo-  
212 BeO+ Beryllium monoxide cation beo+  
213 BeS beryllium sulfide bes  
214 MgO magnesium oxide mgo  
215 MgO- magnesium oxide anion mgo-  
216 MgO+ magnesium oxide cation mgo+  
217 MgS magnesium sulfide mgs  
218 MgS- magnesium sulfide anion mgs-  
219 MgS+ magnesium sulfide cation mgs+  
220 ZnO zinc monoxide zno  
221 ZnS Zinc sulfide zns  
222 BeS- Beryllium monosulfide anion bes-  
223 BeS+ Beryllium monosulfide cation bes+  
224 BO- boron monoxide anion bo-  
225 AlO Aluminum monoxide alo  
226 AlO- Aluminum monoxide anion alo-  
227 AlO+ aluminum monoxide cation alo+  
228 BS boron sulfide bs  
229 BS- boron monosulfide anion bs-  
230 BS+ boron monosulfide cation bs+  
231 AlS Aluminum sulfide als  
232 AlS- aluminum monosulfide anion als-  
233 AlS+ aluminum monosulfide cation als+  
234 BO+ boron monoxide cation bo+  
235 CS carbon monosulfide cs  
236 CS- carbon monosulfide anion cs-  
237 CS+ carbon monosulfide cation cs+  
238 SiO- silicon monoxide anion sio-  
239 SiO+ silicon monoxide cation sio+  
240 SiS- silicon monosulfide anion sis-  
241 SiS+ silicon monosulfide cation sis+  
242 CSe- Carbon monoselenide anion cse-  
243 CSe+ Carbon monoselenide cation cse+  
244 NS- nitrogen sulfide anion ns-  
245 NS+ nitrogen sulfide cation ns+  
246 PO- phosphorus monoxide anion po-  
247 PO+ phosphorus monoxide cation po+  
248 PS- phosphorus monosulfide anion ps-  
249 PS+ phosphorus monosulfide cation ps+  
250 AsO Arsenic monoxide aso  
251 O2+ diatomic oxygen cation o2+  
252 SO- sulfur monoxide anion so-  
253 S2- sulfur diatomic anion s2-  
254 S2+ sulfur diatomic cation s2+  
255 SeO- selenium monoxide anion seo-  
256 SeO+ selenium monoxide cation seo+  
257 SeS Selenium monosulfide ses  
258 SeS- selenium monosulfide anion ses-  
259 SeS+ selenium monosulfide cation ses+  
260 Se2- selenium diatomic anion se2-  
261 Se2+ selenium diatomic cation se2+  
262 NaOH sodium hydroxide naoh  
263 MgOH magnesium hydroxide mgoh  
264 CaOH Calcium monohydroxide caoh  
265 HCS Thioformyl radical hcs  
266 HCS- Thioformyl anion hcs-  
267 HCS+ Thioformyl cation hcs+  
268 HNO- Nitrosyl hydride anion hno-  
269 HNS Sulfur imide hns  
270 HNS- Sulfur imide anion hns-  
271 HO2- Hydroperoxy anion ho2-  
272 HS2 Thiosulfeno radical hs2  
273 HOCH hydroxycarbene hoch  
274 H2O2+ Hydrogen peroxide cation h2o2+  
275 CH3O Methoxy radical ch3o  
276 CH3S thiomethoxy ch3s  
277 NH3O Ammonia Oxide nh3o  
278 H2POH Phosphinous acid h2poh  
279 H3PO Phosphine oxide h3po  
280 H3O2+ hydrogen peroxide, protonated h3o2+  
281 CH3SeH Methane selenol ch3seh  
282 CH3OH2+ Methanol, protonated ch3oh2+  
283 LiCl- lithium chloride anion licl-  
284 LiCl+ lithium chloride cation licl+  
285 NaF- sodium fluoride anion naf-  
286 KF Potassium Fluoride kf  
287 NaCl- sodium chloride anion nacl-  
288 NaCl+ sodium chloride cation nacl+  
289 KCl Potassium Chloride kcl  
290 CuF Copper monofluoride cuf  
291 LiBr- lithium bromide anion libr-  
292 LiBr+ lithium bromide cation libr+  
293 CuCl Copper monochloride cucl  
294 NaBr Sodium Bromide nabr  
295 NaBr- sodium bromide anion nabr-  
296 NaBr+ sodium bromide cation nabr+  
297 KBr Potassium Bromide kbr  
298 KI Potassium Iodide ki  
299 LiF- lithium fluoride anion lif-  
300 BeF Beryllium monofluoride bef  
301 BeF- Beryllium monofluoride anion bef-  
302 BeF+ Beryllium monofluoride cation bef+  
303 BeCl beryllium monochloride becl  
304 MgF Magnesium monofluoride mgf  
305 MgF- magnesium fluoride anion mgf-  
306 CaF Calcium monofluoride caf  
307 MgCl magnesium monochloride mgcl  
308 MgCl- magnesium monochloride anion mgcl-  
309 MgCl+ magnesium monochloride cation mgcl+  
310 CaCl calcium monochloride cacl  
311 ZnF- Zinc monofluoride anion znf-  
312 ZnF+ Zinc monofluoride cation znf+  
313 ZnCl Zinc monochloride zncl  
314 BeCl- beryllium monochloride anion becl-  
315 BeCl+ beryllium monochloride cation becl+  
316 BF- Boron monofluoride anion bf-  
317 BF+ Boron monofluoride cation bf+  
318 AlF- Aluminum monofluoride anion alf-  
319 AlF+ Aluminum monofluoride cation alf+  
320 BCl boron monochloride bcl  
321 BCl- boron monochloride anion bcl-  
322 BCl+ boron monochloride cation bcl+  
323 AlCl Aluminum monochloride alcl  
324 AlCl- aluminum monochloride anion alcl-  
325 AlCl+ aluminum monochloride cation alcl+  
326 BBr Boron monobromide bbr  
327 CF- carbon monofluoride anion cf-  
328 CF+ carbon monofluoride cation cf+  
329 CCl carbon monochloride ccl  
330 CCl- carbon monochloride anion ccl-  
331 CCl+ carbon monochloride cation ccl+  
332 SiF- silicon monofluoride anion sif-  
333 SiCl- silicon monochloride anion sicl-  
334 SiCl+ silicon monochloride cation sicl+  
335 NF nitrogen fluoride nf  
336 NF- nitrogen monofluorine anion nf-  
337 NF+ nitrogen monofluoirde cation nf+  
338 NCl- nitrogen monochloride anion ncl-  
339 NCl+ nitrogen monochloride cation ncl+  
340 PF phosphorus monofluoride pf  
341 PF- phosphorus monofluoride anion pf-  
342 PF+ phosphorus monofluoride cation pf+  
343 PCl phosphorus chloride pcl  
344 PCl- phosphorus monochloride anion pcl-  
345 PCl+ phosphorus monochloride cation pcl+  
346 NBr nitrogen monobromide nbr  
347 SbF Antimony monofluoride sbf  
348 SbCl Antimony monochloride sbcl  
349 FO- flourine oxide anion fo-  
350 FO+ fluorine monoxide cation fo+  
351 ClO- chlorine monoxide anion clo-  
352 SF- sulfur monofluoride anion sf-  
353 SCl- sulfur monochloride anion scl-  
354 BrO- Bromine monoxide anion bro-  
355 ClF- clorine monofluoride anion clf-  
356 Cl2- chlorine diatomic anion cl2-  
357 BrF- bromine fluoride anion brf-  
358 BrF+ bromine fluoride cation brf+  
359 BrCl- bromine chloride anion brcl-  
360 BrCl+ bromine chloride cation brcl+  
361 I2 Iodine diatomic i2  
362 HCCl Chloromethylene hccl  
363 CHBr bromomethylene chbr  
364 DOCl Hypochlorous acid-d docl  
365 HOBr Hypobromous acid hobr  
366 HOBr+ Hypobromous acid cation hobr+  
367 FHF Hydrogen difluoride fhf  
368 FHF- Hydrogen difluoride anion fhf-  
369 NH2F monofluoroamine nh2f  
370 H2F2 Hydrogen fluoride dimer h2f2  
371 CD3F methylfluoride-d3 cd3f  
372 CD3Cl methyl chloride d3 cd3cl  
373 CH3I methyl iodide ch3i  
374 Ne2 Neon diatomic ne2  
375 C3+ carbon trimer cation c3+  
376 C3H3 Propargyl radical propargyl  
377 C3H3- Propargyl anion c3h3-  
378 C3H3+ cyclopropenyl cation cpr+  
379 C3H3+ Propargyl cation c3h3+  
380 C3H5+ Allyl cation allyl+  
381 CH3CHCH 1-propenyl radical ch3chch  
382 Zn(CH3)2 dimethyl zinc dmz  
383 SiH2(CH3)2 dimethylsilane dms  
384 CuCN Copper cyanide cucn  
385 CN2 3H-Diazirin-3-ylidene cn2  
386 NCN Cyanoimidogen ncn  
387 N3- azide anion n3-  
388 HCNN diazomethyl radical hcnn  
389 CH2N2 diazirine ch2n2  
390 CH2NN diazomethane ch2nn  
391 CH3CN+ Acetonitrile cation ch3cn+  
392 CH3NC methyl isocyanide ch3nc  
393 CH3CHN methylmethaniminyl radical ch3chn  
394 NHCHNH2 aminomethanimine cn2h4  
395 C2H5N Aziridine c2h5n  
396 CH2CHNH2 aminoethene aminoethene  
397 CH2NCH3 N-methylmethanimine nmm  
398 CH3CHNH ethanimine ethanimine  
399 NH2BHNH2 diaminoborane nh2bhnh2  
400 NH2CH2NH2 diaminomethane nh2ch2nh2  
401 CH3NHCH3 Dimethylamine ch3nhch3  
402 NH2CH2NH3+ diaminoethane, protonated pdam  
403 Li2O+ dilithium oxide cation li2o+  
404 CNO- fulminate cno-  
405 NCO- cyanate nco-  
406 SCN thiocyanato radical scn  
407 SCN- thiocyanide anion scn-  
408 BO2 Boron dioxide bo2  
409 BO2- Boron dioxide anion bo2-  
410 BO2+ Boron dioxide cation bo2+  
411 N2O+ Nitrous oxide cation n2o+  
412 NNS Nitrogen sulfide nns  
413 PPO Phosphorus oxide phosphide ppo  
414 CO2- Carbon dioxide anion co2-  
415 CO2+ Carbon dioxide cation co2+  
416 OCS+ Carbonyl sulfide cation cos+  
417 SiO2 silicon dioxide sio2  
418 CS2- Carbon disulfide anion cs2-  
419 CS2+ Carbon disulfide cation cs2+  
420 GeS2 Germanium disulfide ges2  
421 NO2- Nitrogen dioxide anion no2-  
422 PO2 Phosphorus dioxide po2  
423 PO2- Phosphorus dioxide anion po2-  
424 PO2+ Phosphorus dioxide cation po2+  
425 AsO2 Aresenic dioxide aso2  
426 O3- Ozone anion o3-  
427 O3+ Ozone cation o3+  
428 SO2- Sulfur dioxide anion so2-  
429 SO2+ Sulfur dioxide cation so2+  
430 S3- Sulfur trimer anion s3-  
431 CS2H+ Carbon disulfide, protonated cs2h+  
432 HNCO Isocyanic acid hnco  
433 HOCN cyanic acid hocn  
434 HCO2- formate anion hco2-  
435 HNNO nitrosoazane hnno  
436 HCOO formate neutral radical hcoo  
437 HOCO+ Hydrocarboxyl cation hoco+  
438 HNO2 Nitrous acid hno2  
439 HNO2+ nitrous acid cation hno2+  
440 CH2CO+ Ketene cation ch2co+  
441 HCCOH ethynol hccoh  
442 Mg(OH)2 Magnesium dihydroxide h2mgo2  
443 CH2O2 Dioxirane diox  
444 H2O3 Hydrogen trioxide h2o3  
445 NaOCH3 Sodium methoxide naoch3  
446 CH2CHO Vinyloxy radical ch2cho  
447 CH3CO Acetyl radical ch3co  
448 CH3CO- Acetyl anion ch3co-  
449 CH3CO+ acetyl cation ch3co+  
450 CHONH2 formamide formamide  
451 CH2OOH CH2OOH radical ch2ooh  
452 CH3OO methylperoxy radical ch3oo  
453 CH3OO- methylperoxy anion ch3oo-  
454 CH3OO+ methylperoxy cation ch3oo+  
455 CH2CHOH ethenol ch2choh  
456 H2CONH2+ protonated formamide h2conh2+  
457 NH3CHO+ Formamide, N-Protonated nh3cho+  
458 CH2(OH)2 methanediol ch2o2h2  
459 CH3OOH Methyl peroxide ch3ooh  
460 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
461 CH3CH2O Ethoxy radical ethoxy  
462 CH3OCH2 methoxymethyl radical ch3och2  
463 ZnF2 Zinc difluoride znf2  
464 FCN Cyanogen fluoride fcn  
465 ClCN chlorocyanogen clcn  
466 BeF2 Beryllium fluoride bef2  
467 MgF2 Magnesium fluoride mgf2  
468 BeCl2 Beryllium chloride becl2  
469 MgCl2 Magnesium dichloride mgcl2  
470 CaCl2 Calcium Chloride cacl2  
471 ZnCl2 Zinc dichloride zncl2  
472 CaF2 Calcium difluoride caf2  
473 BrNO Nitrosyl bromide brno  
474 CF2- Difluoromethylene anion cf2-  
475 CF2+ Difluoromethylene cation cf2+  
476 CCl2 dichloromethylene ccl2  
477 CCl2- dichloromethylene anion ccl2-  
478 CCl2+ dichloromethylene cation ccl2+  
479 SiCl2 Dichlorosilylene sicl2  
480 GeF2 Germanium difluoride gef2  
481 FOO Dioxygen monofluoride radical foo  
482 ClOO chloroperoxy radical cloo  
483 ClOO+ chloroperoxy cation cloo+  
484 OClO+ Chlorine dioxide cation oclo+  
485 ClS2 Sulfur chloride cls2  
486 NF2 Difluoroamino radical nf2  
487 NF2+ Difluoroamino cation nf2+  
488 F2O Difluorine monoxide f2o  
489 SF2- sulfur difluoride anion sf2-  
490 SF2+ sulfur difluoride cation sf2+  
491 Cl2O Dichlorine monoxide cl2o  
492 SCl2 Sulfur dichloride scl2  
493 BrOCl Bromine hypochlorite brocl  
494 BrOBr Bromine oxide brobr  
495 F3- trifluoride anion f3-  
496 Cl3- trichloride anion cl3-  
497 HCCF+ fluoroacetylene cation hccf+  
498 HFCO formyl fluoride hfco  
499 COHCl Formyl chloride cohcl  
500 COHBr Formyl bromide cohbr  
501 BHF2 Difluoroborane bhf2  
502 BHCl2 Borane, dichloro- bhcl2  
503 HOClO Chlorous acid hoclo  
504 CH2FCl fluorochloromethane ch2fcl  
505 CH2BrI bromoiodomethane ch2bri  
506 CH2CHF+ fluoroethene cation ch2chf+  
507 C2H3Cl Ethene, chloro- ch2chcl  
508 C2H3Br vinyl bromide c2h3br  
509 CH3OCl methyl hypochlorite ch3ocl  
510 C2H5F fluoroethane c2h5f  
511 CH3CH2Cl Ethyl chloride c2h5cl  
512 CH3SiFH2 fluoromethylsilane ch3sifh2  
513 KrF2 Krypton difluoride krf2  
514 C4+ Carbon tetramer cation c4+  
515 C2H3CCH 1-Buten-3-yne c2h3cch  
516 C4H4 cyclobutadiene cbd  
517 H2CCCCH2 Butatriene h2cccch2  
518 C4H6 Cyclobutene c822355  
519 C4H6 Methylenecyclopropane c6142730  
520 CH2CCHCH3 1,2-Butadiene butad12  
521 CH2CHCHCH2 1,3-Butadiene c106990  
522 CH3CCCH3 2-Butyne c503173  
523 CH3CHCHCH2 methylallyl radical c4h7  
524 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
525 CH3CHCHCH3 2-Butene, (E)- bute2e  
526 CH3CHCHCH3 2-Butene, (Z)- bute2z  
527 B(CH3)3 trimethylborane bme3  
528 Al(CH3)3 trimethyl aluminum tma  
529 C(CH3)3 Tert-butyl radical tbutyl  
530 CH2CH(CH3)2 Isobutyl radical isobutyl  
531 CH3CHCH2CH3 2-Butyl radical butyl2  
532 CH3CH(CH3)CH3 Isobutane isobutane  
533 SiH(CH3)3 trimethylsilane trimsi  
534 C2N2+ Cyanogen cation c2n2+  
535 P4 Phosphorus tetramer p4  
536 HCCCN Cyanoacetylene hcccn  
537 C3H3N acrylonitrile ch2chcn  
538 C3H3N+ acrylonitrile cation ch2chcn+  
539 CH5N3 Guanidine guanidine  
540 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
541 CH6N3+ guanidinium ch6n3+  
542 C3H7N Cyclopropylamine cpram  
543 C3H7N Azetidine azet  
544 C2H8N2 Ethylenediamine ethdiam  
545 CH3NHNHCH3 dimethyl hydrazine dmh  
546 CH3CH(NH2)CH3 2-Propanamine pram2  
547 N(CH3)3 Trimethylamine trimeam  
548 As(CH3)3 trimethyl arsine tmas  
549 Li2O2 dilithium dioxide li2o2  
550 B2O2 Diboron dioxide b2o2  
551 CO3 Carbon trioxide co3  
552 CO3-- carbonate co3--  
553 NO3 Nitrogen trioxide no3  
554 NO3+ nitrogen trioxide cation no3+  
555 SO3- Sulfur trioxide anion so3-  
556 SO3+ Sulfur trioxide cation so3+  
557 SeO3 selenium trioxide seo3  
558 HCO3- bicarbonate anion hco3-  
559 HSO3 Hydroxysulfonyl radical hso3  
560 C2H2CO cyclopropenone c2h2co  
561 HCCCHO 2-propynal hcccho  
562 C2H2O2+ Ethanedial cation c2h2o2+  
563 H2CO3 Carbonic acid h2co3  
564 H2CS3 thiocarbonic acid h2cs3  
565 H2NO3+ Nitric Acid, Protonated h2no3+  
566 CH3COO- acetate anion ch3coo-  
567 CH3ONO Methyl nitrite ch3ono  
568 H3BO3 Boric acid h3bo3  
569 H3CO3+ carbonic acid, protonated h3co3+  
570 C3H4O 2-Propyn-1-ol c107197  
571 C3H4O allenol c9000071  
572 C3H4O Cyclopropanone cpone  
573 C3H4O Methylketene c6004440  
574 NH2CONH2+ Urea cation urea+  
575 NH2CSNH2 Thiourea thiourea  
576 C2H4O2 1,3-dioxetane c2h4o2  
577 CH3COOH Acetic acid ch3cooh  
578 CH3OCHO methyl formate ch3ocho  
579 CHOCH2OH hydroxy acetaldehyde haa  
580 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
581 CH3CONH2 Acetamide acetamide  
582 C2H5OO ethylperoxy radical c2h5oo  
583 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
584 C3H6O Propylene oxide prox  
585 CH3COCH3- acetone anion ch3coch3-  
586 C3H6S Thietane thietane  
587 C3H6S Thiirane, methyl- methiirane  
588 CH3CSCH3 Thioacetone ch3csch3  
589 C2H6O2 1,2-Ethanediol ethdiol  
590 CH3OOCH3 dimethylperoxide dmp  
591 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
592 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
593 CH3COHCH3+ acetone, protonated acetoneh+  
594 HOCH2CH2NH2 monoethanolamine mea  
595 CH3CHOHCH3 Isopropyl alcohol isoproh  
596 C3H7SH 1-Propanethiol prsh  
597 CH3CHSHCH3 2-Propanethiol isoprsh  
598 CH3SCH2CH3 Ethane, (methylthio)- etsme  
599 Na2F2 Sodium Fluoride Dimer na2f2  
600 Na2Cl2 Disodium dichloride na2cl2  
601 C2F2 difluoroacetylene c2f2  
602 C2Cl2 dichloroacetylene c2cl2  
603 C2Cl2+ dichloroacetylene cation c2cl2+  
604 ClNO2 Nitryl chloride clno2  
605 BrONO Bromine nitrite brono  
606 N2F2 (Z)-Difluorodiazene n2f2_z  
607 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
608 COFCl Carbonic chloride fluoride cofcl  
609 CCl2O Phosgene cl2co  
610 Cl2CS Thiophosgene cl2cs  
611 COBr2 Carbonic dibromide cobr2  
612 BF3- Borane, trifluoro- anion bf3-  
613 AlF2Cl Aluminum chloride difluoride alclf2  
614 AlFCl2 Aluminum dichloride fluoride alcl2f  
615 AlCl3 Aluminum trichloride alcl3  
616 BBr3 Boron tribromide bbr3  
617 AlBr3 Aluminum Bromide albr3  
618 ClO3 Chlorine trioxide clo3  
619 ClO3- chlorate anion clo3-  
620 BrO3- Bromate anion bro3-  
621 CF3 Trifluoromethyl radical cf3  
622 CCl3 Trichloromethyl radical ccl3  
623 CCl3- Trichloromethyl anion ccl3-  
624 CCl3+ Trichloromethyl cation ccl3+  
625 SiCl3 trichlorosilyl radical sicl3  
626 SiCl3+ trichlorosilyl cation sicl3+  
627 FOOF Perfluoroperoxide foof  
628 F2SO Thionyl Fluoride f2so  
629 FSSF Difluorodisulfane fssf  
630 S2F2 Thio-thionyl fluoride s2f2  
631 SOCl2 thionyl chloride socl2  
632 SeOCl2 selenium oxychloride seocl2  
633 NF3- Nitrogen trifluoride anion nf3-  
634 NF3+ Nitrogen trifluoride cation nf3+  
635 PF3 Phosphorus trifluoride pf3  
636 AsF3 Arsenic trifluoride asf3  
637 PCl3 Phosphorus trichloride pcl3  
638 PBr3 Phosphorus tribromide pbr3  
639 AsBr3 Arsenic tribromide asbr3  
640 ClSSCl Disulfur dichloride s2cl2  
641 SF3 Sulfur trifluoride sf3  
642 BrF3 Bromine trifluoride brf3  
643 CHF2Cl difluorochloromethane chf2cl  
644 CHFCl2 fluorodichloromethane chfcl2  
645 CDCl3 trichloromethane-d cdcl3  
646 SiHCl3 Trichlorosilane sihcl3  
647 CHCl2I dichloroiodomethane chcl2i  
648 CHClBr2 Methane, dibromochloro- chclbr2  
649 CHBr3 bromoform chbr3  
650 CHI3 Iodoform chi3  
651 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
652 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
653 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
654 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
655 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
656 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
657 C2H2Br2 1,1-dibromoethene c2h2br2  
658 CH2FCHO Fluoroacetaldehyde ch2fcho  
659 CH3COF Acetyl fluoride ch3cof  
660 CH2ClCHO chloroacetaldehyde ch2clcho  
661 CH3COCl Acetyl Chloride ch3cocl  
662 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
663 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
664 CH2CFCH3 2-fluoropropene 2fpro  
665 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
666 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
667 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
668 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
669 CH3CH2CH2Br n-propyl bromide prbr  
670 CH3CHBrCH3 i-propyl bromide iprbr  
671 C3H9O+ trimethyl oxonium cation c3h9o+  
672 C5H5 cyclopentadienyl radical c5h5  
673 C5H5- cylopentadienyl anion c5h5-  
674 C5H6 1,3-Cyclopentadiene c542927  
675 C5H6 1-Buten-3-yne, 2-methyl- c78808  
676 C5H6 3-Penten-1-yne, (E)- c2004695  
677 C5H6 3-Penten-1-yne, (Z)- c1574409  
678 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
679 C5H6 Cyclopropylacetylene c6746947  
680 C5H7 1,3-pentadienyl radical pdyl  
681 C5H7 cyclopentenyl radical cpyl  
682 C5H8 1,2-Butadiene, 3-methyl- c598254  
683 C5H8 1,2-Pentadiene c591957  
684 C5H8 1,3-Butadiene, 2-methyl- c78795  
685 C5H8 1,3-Pentadiene, (E)- c2004708  
686 C5H8 1,3-Pentadiene, (Z)- c1574410  
687 C5H8 1,4-Pentadiene c591935  
688 C5H8 1-pentyne a1pentyne  
689 C5H8 2,3-Pentadiene c591968  
690 C5H8 Cyclobutane, methylene- c1120565  
691 C5H8 Cyclopentene c142290  
692 CH3CCCH2CH3 2-Pentyne 2pentyne  
693 C5H10 1-Butene, 2-methyl- c563462  
694 C5H10 2-Butene, 2-methyl- c513359  
695 C5H10 2-Pentene, (E)- c646048  
696 C5H10 2-Pentene, (Z)- c627203  
697 C5H10 Cyclopentane c287923  
698 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
699 CH2CHCH2CH2CH3 1-pentene pentene  
700 C5H11 2-Methylbut-2-yl radical c4348350  
701 C5H12 Butane, 2-methyl- buta2  
702 C5H12 Pentane pentane  
703 C5H12 Propane, 2,2-dimethyl- neopentane  
704 Si(CH3)4 tetramethylsilane tms  
705 N2O3 Dinitrogen trioxide n2o3  
706 C3H2N2 Malononitrile c3h2n2  
707 C3H3N2 imidazolyl radical im  
708 C3H3N2- imidizolyl anion im-  
709 C2H3N3 1H-1,2,4-Triazole c288880  
710 C4H4N pyrrolide radical c4h4n  
711 C4H4N- pyrrolide anion c4h4n-  
712 C3H4N2 1H-Pyrazole 1hpyraz  
713 C4H5N (E)-2-Butenenitrile c627269  
714 C4H5N (Z)-2-Butenenitrile c1190767  
715 C4H5N 2H-pyrrole pyrrole2  
716 C4H5N 3H-pyrrole pyrrole3  
717 C4H5N Cyclopropanecarbonitrile c5500210  
718 CH2CHCH2CN Allylcyanide ch2chch2cn  
719 C3H6N2 3-Aminopropionitrile c151188  
720 C5H8 Bicyclo[2.1.0]pentane c185944  
721 C5H8 Spiropentane c157404  
722 C4H9N Cyclobutylamine cbam  
723 C4H9N Pyrrolidine pyrrolidine  
724 C3H10N2 1,2-Diaminopropane diampr12  
725 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
726 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
727 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
728 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
729 NC4H12+ tetramethyl ammonium cation nc4h12+  
730 C3O2+ Carbon suboxide cation c3o2+  
731 CaCO3 Calcium Carbonate caco3  
732 ONONO Nitrosyl nitrite onono  
733 PO4--- phosphate po4---  
734 SO4-- sulfate so4--  
735 HOONO2 peroxy nitric acid hoono2  
736 HSO4- bisulfate anion hso4-  
737 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
738 C3H2O2 Propiolic acid c3h2o2  
739 CHOCOOH oxo acetic acid oaa  
740 H2SO4 Sulfuric acid h2so4  
741 H2SeO4 Selenic acid h2seo4  
742 CH3C(O)OO acetyl peroxy radical ch3coo2  
743 CH3NO3 Methyl nitrate ch3no3  
744 H3PO4 Phosphoric Acid h3po4  
745 C4H4O+ Furan cation furan+  
746 C4H4S Thiophene furans  
747 C3H4O2 β–Propiolactone beta  
748 C3H4O2 2-Propenoic acid propenoic2  
749 C3H4O2 Methyl glyoxal megly  
750 C3H4O2 propanedial propanedial  
751 C3H4O2 propenalol propenalol  
752 HOCHCCHOH allenediol aldiol  
753 C2H4O3 1,2,3-trioxolane c2h4o3  
754 C2H4O3 trioxolane124 triox  
755 HOCH2COOH Hydroxyacetic acid hac  
756 CH2CHCONH2 Acrylamide c79061  
757 CH5N3S Hydrazinecarbothioamide c79196  
758 H2NCH2COOH Glycine glycine  
759 C4H6O cis-2-butenal butenal2c  
760 C4H6O Cyclobutanone cbutone  
761 C4H6O Furan, 2,3-dihydro- furan23h  
762 C4H6O Furan, 2,5-dihydro- furan25h  
763 CH2CHOCHCH2 Vinyl ether vinylether  
764 CHOCHCHCH3 2-Butenal butenal2  
765 C4H6S Thiophene, 2,3-dihydro- thiop23h  
766 C4H6S Thiophene, 2,5-dihydro- thiop25h  
767 C2H6N2O Urea, methyl- c598505  
768 C3H6O2 1,3-Dioxolane dioxolane  
769 CH3CH2COOH Propanoic Acid propanoic  
770 CH3COOCH3 methyl acetate aame  
771 CH3SSSCH3 dimethyl trisulfide c2h6s3  
772 C3H7NO dimethylformamide dmf  
773 C3H7NO Propanamide propanam  
774 C2H3OC2H5 Ethene, ethoxy- c109922  
775 C4H8O Cyclobutanol c2919235  
776 C4H8O Furan, tetrahydro- thf  
777 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
778 CH3COCH2CH3 2-Butanone buta2one  
779 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
780 CHOCH2CH2CH3 Butanal butanal  
781 C3H8O2 1,3-Propanediol c504632  
782 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
783 C3H8O2 Methane, dimethoxy- c109875  
784 C3H8O2 Propylene glycol c57556  
785 C3H8S2 1,3-Propanedithiol c109808  
786 C4H10O 1-Butanol butanol1  
787 C4H10O 1-Propanol, 2-methyl- c78831  
788 C4H10O 2-Butanol, (.+/-.)- butanol2  
789 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
790 C4H10O Propane, 2-methoxy- c598538  
791 C4H10O+ 1-Butanol cation butanol1+  
792 C2H5SC2H5 Diethyl sulfide etset  
793 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
794 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
795 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
796 FNO3 Fluorine nitrate fno3  
797 ClONO2 Chlorine nitrate clono2  
798 TiCl4 Titanium tetrachloride ticl4  
799 ClO4- perchlorate anion clo4-  
800 BF4- tetrafluoroboron anion bf4-  
801 ClFO3 Perchloryl fluoride clfo3  
802 SO2F2 Sulfuryl fluoride so2f2  
803 SO2Cl2 Sulfuryl chloride so2cl2  
804 F3NO Nitrogen trifluoride oxide f3no  
805 F3PO Phosphoryl fluoride pf3o  
806 Cl3PO Phosphoryl chloride pcl3o  
807 CF4 Carbon tetrafluoride cf4  
808 SiF4 Silicon tetrafluoride sif4  
809 CFCl3 Trichloromonofluoromethane cfcl3  
810 CCl4+ Carbon tetrachloride cation ccl4+  
811 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
812 SiCl4 Silane, tetrachloro- sicl4  
813 CF3I trifluoroiodomethane cf3i  
814 CBrCl3 Methane, bromotrichloro- cbrcl3  
815 CBr2F2 Methane, dibromodifluoro- cbr2f2  
816 GeCl4 Germanium Tetrachloride gecl4  
817 CBr3I tribromoiododmethane cbr3i  
818 C2HF3 Trifluoroethylene c2hf3  
819 C2HF3+ Trifluoroethylene cation c2hf3+  
820 CHClCCl2 Trichloroethylene chclccl2  
821 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
822 HClO4 perchloric acid hclo4  
823 HSO3F Fluorosulfonic acid hso3f  
824 CF3OH trifluoromethanol cf3oh  
825 CHClCCHCl 1,3-dichloroallene chclcchcl  
826 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
827 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
828 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
829 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
830 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
831 SiCl3CH3 methyltrichlorosilane sicl3ch3  
832 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
833 NH3BCl3 Amminetrichloroboron nh3bcl3  
834 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
835 C3H5ClO Oxirane, (chloromethyl)- c106898  
836 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
837 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
838 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
839 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
840 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
841 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
842 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
843 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
844 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
845 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
846 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
847 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
848 C4H9F 1-fluorobutane butaf1  
849 CH3CHFCH2CH3 2-fluorobutane butaf2  
850 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
851 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
852 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
853 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
854 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
855 C6H4 Benzyne benzyne  
856 C6H5 phenyl phenyl  
857 C6H5- phenyl anion phenyl-  
858 C6H6 2,4-Hexadiyne hexadiyne  
859 C6H6 3,4-Dimethylenecyclobutene cb34m  
860 C6H6 Trimethylenecycopropane tmcp  
861 C6H6+ Benzene cation c6h6+  
862 C6H8 (E)-hexa-1,3,5-triene c821078  
863 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
864 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
865 C6H8 1,3-Cyclohexadiene cyhexadiene13  
866 C6H8 1,4-Cyclohexadiene cyhexadiene14  
867 C6H8 3-Methylenecyclopentene c930267  
868 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
869 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
870 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
871 C6H10 1,3-Hexadiene, (E)- hexdi13e  
872 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
873 C6H10 1,4-Hexadiene, (E)- hexdi14t  
874 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
875 C6H10 1-Butyne, 3,3-dimethyl- c917920  
876 C6H10 1-Hexyne hexyne1  
877 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
878 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
879 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
880 C6H10 2-Hexyne c764352  
881 C6H10 cyclohexene cyclohexene  
882 C6H10 Cyclopentene, 1-methyl- c693890  
883 C6H10 Cyclopentene, 3-methyl- c1120623  
884 C6H10 Cyclopentene, 4-methyl- c1759815  
885 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
886 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
887 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
888 C6H12 (E)-2-Hexene e2hexene  
889 C6H12 (E)-3-methylpent-2-ene c616126  
890 C6H12 (E)-hex-3-ene e3hexene  
891 C6H12 (Z)-3-methylpent-2-ene c922623  
892 C6H12 (Z)-hex-2-ene z2hexene  
893 C6H12 (Z)-hex-3-ene z3hexene  
894 C6H12 2,3-dimethyl-but-2-ene tmeet  
895 C6H12 3-methylenepentane c760214  
896 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
897 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
898 C6H12 Cyclohexane cyclohexane  
899 C6H12 Cyclopentane, methyl- c96377  
900 C6H12 Ethylcyclobutane c4806615  
901 C6H14 Butane, 2,2-dimethyl- buta22  
902 C6H14 Butane, 2,3-dimethyl- buta23  
903 C6H14 Hexane hexane  
904 C6H14 Pentane, 2-methyl- penta2  
905 C6H14 Pentane, 3-methyl- penta3  
906 C4N2 2-Butynedinitrile c4n2  
907 C2H2N4 sym-tetrazine ttz  
908 C3H3N3 1,3,5-Triazine triazine135  
909 CH3N5 5-Aminotetrazole c4418615  
910 C4H4N2 1,3-Diazine diazine13  
911 C4H4N2 Pyrazine pyrazine  
912 C4H4N2 Pyridazine pyridazine  
913 C4H4N2 Succinonitrile c110612  
914 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
915 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
916 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
917 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
918 C5H5N E-2,4-pentadienenitrile bdcn  
919 C5H5N Pyridine pyridine  
920 B3N3H6 borazine borazine  
921 C6H6 Fulvene fulvene  
922 C4H6N2 1H-Imidazole, 2-methyl- c693981  
923 C5H7N (E)-2-Pentenenitrile c26294984  
924 C5H7N (E)-3-Pentenenitrile c16529661  
925 C5H7N (Z)-2-Pentenenitrile c25899507  
926 C5H7N 1H-Pyrrole, 1-methyl- c96548  
927 C5H7N Cyclobutanecarbonitrile c4426113  
928 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
929 C5H9N Butanenitrile, 2-methyl- c18936179  
930 C5H9N Pentanenitrile c110598  
931 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
932 C6H10 Bicyclo[3.1.0]hexane c285585  
933 C5H11N Cyclopentanamine cypentam  
934 C5H11N Piperidine piper  
935 C4H12N2 1,2-Butanediamine c4426486  
936 C4H12N2 2-Methyl-1,2-propanediamine c811938  
937 Li2CO3 Lithium Carbonate li2co3  
938 Na2CO3 Sodium Carbonate na2co3  
939 C2O4-- oxalate anion c2o4  
940 C2H3NO3 Oxamic acid oxamic  
941 C4H4O2 2(5H)-Furanone furanone  
942 C4H4O2 2-Oxetanone, 4-methylene- c674828  
943 C2H4N2O2 Oxalamide oxalamide  
944 C2H4CO3 Ethylene carbonate etco3  
945 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
946 C3H4S3 1,3-Dithiolane-2-thione c822388  
947 C4H5NO 3-Methylisoxazole isox3m  
948 C4H5NO Isoxazole, 5-methyl- c5765446  
949 C4H5NS 4-Methylthiazole c693958  
950 C5H6O 2-methylfuran furan2m  
951 C5H6O 3-Methylfuran furan3m  
952 C5H6S Thiophene, 2-methyl- c554143  
953 C5H6S Thiophene, 3-methyl- c616444  
954 C4H6O2 2,3-Butanedione c431038  
955 C4H6O2 2-Propenoic acid, methyl ester c96333  
956 C4H6O2 Crotonic Acid crot  
957 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
958 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
959 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
960 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
961 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
962 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
963 C4H6OS Vinyl sulfoxide c1115157  
964 CH6N4S Carbonothioic dihydrazide thiacarb  
965 C2H6N2O2 (E)-Azodioxymethane c37765154  
966 C2H6N2O2 Dimethylnitroamine c4164287  
967 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
968 C2H6O3S Sulfurous acid, dimethyl ester c616422  
969 C4H7NO 2-Pyrrolidinone c616455  
970 C4H7NO Ethoxyacetonitrile etoaccn  
971 C4H7NO Methacrylamide c79390  
972 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
973 C3H7ONO Propyl nitrite prono  
974 CH3CH(CH3)ONO Isopropyl nitrite c541424  
975 CH3CH(NH2)COOH Alanine alanine  
976 CH3NHCH2COOH Sarcosine sarcosine  
977 NH2CH2CH2COOH β–alanine betaalanine  
978 NH2COOC2H5 Urethane urethane  
979 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
980 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
981 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
982 NH2CONHC2H5 Urea, ethyl- c625525  
983 C4H8O2 1,3-Dioxane dioxan13  
984 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
985 C4H8O2 1,4-Dioxane dioxan14  
986 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
987 C4H8OS s-Ethyl thioacetate c625605  
988 C3H8O3 1,2,3-Propanetriol glycerin  
989 C3H8O2S (Methylsulfonyl)ethane c594434  
990 C4H9NO Butanamide c541355  
991 C4H9NO Propanamide, 2-methyl- c563837  
992 C5H10O 2-Butanone, 3-methyl- c563804  
993 C5H10O 2H-Pyran, tetrahydro- c142687  
994 C5H10O 2-Pentanone mpk  
995 C5H10O Cyclopentanol c96413  
996 C5H10O Oxetane, 3,3-dimethyl- c6921353  
997 C5H10O Pentanal pal  
998 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
999 C5H10S 3-Ethylthio-1-propene c5296628  
1000 C5H10S Cyclopentanethiol c1679078  
1001 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
1002 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
1003 C4H10O2 1,1-Dimethoxyethane c534156  
1004 C4H10O2 1,3-Butanediol budiol13  
1005 C4H10O2 1,4-Butanediol budiol14  
1006 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
1007 C4H10OS Diethyl sulfoxide c70291  
1008 C4H10S2 1,4-Butanedithiol budisl14  
1009 C4H11NO Diethylhydroxylamine c3710847  
1010 C5H12O 1-Butanol, 2-methyl- c137326  
1011 C5H12O 1-Butanol, 3-methyl- c123513  
1012 C5H12O 1-Pentanol pentanol1  
1013 C5H12O 2-Butanol, 3-methyl- c598754  
1014 C5H12O 2-Pentanol peol2  
1015 C5H12O 3-Pentanol pentan3ol  
1016 C5H12O Butane, 1-methoxy- meobu  
1017 C5H12O Propane, 1-ethoxy- proet  
1018 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1019 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1020 C5H12S 1-Butanethiol, 3-methyl- c541311  
1021 C5H12S 1-Pentanethiol c110667  
1022 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1023 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1024 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1025 C5H12S Butane, 1-(methylthio)- c628295  
1026 C5H12S Ethyl propyl sulfide c4110503  
1027 C5H12S Propane, 2-(ethylthio)- c5145993  
1028 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1029 CF3CN Acetonitrile, trifluoro- cf3cn  
1030 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1031 B2F4 Diboron tetrafluoride b2f4  
1032 C2F4 Tetrafluoroethylene c2f4  
1033 C2F4+ Tetrafluoroethylene cation c2f4+  
1034 C2FCl3 fluorotrichloroethene c2fcl3  
1035 C2Cl4 Tetrachloroethylene c2cl4  
1036 AsF5 Arsenic pentafluoride asf5  
1037 PCl5 Phosphorus pentachloride pcl5  
1038 SF5 Sulfur pentafluoride sf5  
1039 SbCl5 Antimony pentachloride sbcl5  
1040 BrF5 bromine pentafluoride brf5  
1041 ClF5 chlorinepentafluoride clf5  
1042 CF3CHO trifluoroacetaldehyde cf3cho  
1043 CCl3CHO trichloroacetaldehyde ccl3cho  
1044 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1045 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1046 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1047 CF3COOH trifluoroacetic acid cf3cooh  
1048 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1049 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1050 C4H8Cl2 1,4-Dichlorobutane c110565  
1051 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1052 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1053 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1054 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1055 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1056 C5H11Cl Pentane, 1-chloro- pencl1  
1057 C6H5CH2 benzyl radical benzyl  
1058 C6H5CH3 toluene toluene  
1059 C7H8 cycloheptatriene cht  
1060 C7H8 Norbornadiene norbor  
1061 C7H8 Quadricyclane qucy  
1062 C7H12 Norbornane nor  
1063 C7H14 cycloheptane c7h14  
1064 C7H16 2-methylhexane 2mhex  
1065 C7H16 3-methylhexane hex3m  
1066 C7H16 heptane heptane  
1067 C6H7N 2-Methylpyridine mp  
1068 C6H5NH2 aniline aniline  
1069 C6H13N 2-Methylpiperidine pip2m  
1070 C6H13N cyclohexanamine cham  
1071 C6H15N triethylamine tea  
1072 N2O5 Dinitrogen pentoxide n2o5  
1073 C4H2O3 Maleic Anhydride malan  
1074 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1075 C6H5O phenoxy radical phenoxy  
1076 C5H5NO 2(1H)-Pyridinone c72762006  
1077 C5H5NO 2(3H)-Pyridinone c9000048  
1078 C5H5NO 2(5H)-Pyridinone c9000037  
1079 C5H5NO 2-Pyridinol c109104  
1080 C5H5NO 3(2H)-Pyridinone c9000004  
1081 C5H5NO 3(4H)-Pyridinone c9000026  
1082 C5H5NO 3(6H)-Pyridinone c9000015  
1083 C5H5NO 3-Pyridinol c109002  
1084 C5H5NO 4(1H)-Pryidinone c9000060  
1085 C5H5NO 4(3H)-Pryidinone c9000059  
1086 C5H5NO 4-Pyridinol c626642  
1087 C6H5OH phenol phenol  
1088 C6H6O 2,4-Cyclohexadienone c24599573  
1089 C6H5SH Benzenethiol phsh  
1090 HO2CCHNH2CH2OH Serine serine  
1091 C4H8O2S Sulfolane sulfolane  
1092 CH(C2H3)3 trivinyl methane tvm  
1093 C6H10O cyclohexanone chexo  
1094 C6H12O hexanal c6h12o  
1095 C3H7OC3H7 di-n-propyl ether propr  
1096 CF3COCl trifluoroacetyl chloride cf3cocl  
1097 SF5Cl sulfur chloropentafluoride sf5cl  
1098 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1099 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1100 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1101 CCl3CHCl2 pentachloroethane ccl3chcl2  
1102 C6H5F Fluorobenzene bzf  
1103 C6H5Cl chlorobenzene bzcl  
1104 C6H5Br bromobenzene bzbr  
1105 C8H6 Calicene calicene  
1106 C6H5CCH phenylacetylene phac  
1107 C8H6 benzocyclobutadiene bcbd  
1108 C8H6 Pentalene pentalene  
1109 C6H5CHCH2 Styrene styrene  
1110 C8H8 cyclooctatetraene cot  
1111 C6H5CH2CH3 Ethylbenzene etbz  
1112 CH3C6H4CH3 meta-xylene mxylene  
1113 CH3C6H4CH3 paraxylene pxylene  
1114 C8H16 cyclooctane cyclooct  
1115 C8H18 Octane c8h18  
1116 C6H5CN phenyl cyanide phcn  
1117 C6H12N2 Triethylenediamine ted  
1118 C4O4-- squarate dianion c4o4--  
1119 S8 Octasulfur s8  
1120 C6H4O2 parabenzoquinone pbq  
1121 C4H4N2O2 Uracil uracil  
1122 C6H5OCH3 Anisole anisole  
1123 C6H12O2 Methyl pivalate c598981  
1124 C6H12O2 Hexanoic acid hexa  
1125 C4F4 tetrafluorcyclobutadiene c4f4  
1126 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
1127 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1128 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1129 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1130 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1131 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1132 C2F6 hexafluoroethane c2f6  
1133 IF7 Iodine heptafluoride if7  
1134 C6H4F2 metadifluorobenzene mdfb  
1135 C6H4F2 orthodifluorobenzene odfb  
1136 C9H8 Indene indene  
1137 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1138 C9H12 n-propyl benzene prbz  
1139 C(CN)4 tetracyanomethane c5n4  
1140 C5H4N4 purine purine  
1141 C8H7N Indole indole  
1142 C6H5NO2 Nitrobenzene c6h5no2  
1143 C6H5COOH benzoic acid benzo  
1144 CH3COC6H5 acetophenone acph  
1145 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1146 C6H3F3 Benzene trifluoride 123 bzf3a  
1147 C10H16 adamantane adamantane  
1148 C6N4 Tetracyanoethylene tcne  
1149 C6N4- tetracyanoethylene anion tcne-  
1150 C4F6 perfluorobutadiene c4f6  
1151 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1152 C3F8 perfluoropropane c3f8  
1153 Fe(CO)5 Iron pentacarbonyl ipc  
1154 Fe(C5H5)2 ferrocene fecp2  
1155 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1156 C12H8 Acenaphthylene acenaph  
1157 C12H10 biphenyl biphenyl  
1158 C12H10 Heptalene heptalene  
1159 C6F6 hexafluorobenzene c6f6  
1160 C14H10 Anthracene anth  
1161 C14H10 Phenanthrene phenanthrene  
1162 C12H10N2 azobenzene azobenzene  
1163 C16H10 Pyrene pyrene  
1164 C18H12 Tetracene tetracene  
1165 C24H12 Coronene coronene