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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 B3PW91 /aug-cc-pVDZ

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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 D2 Deuterium diatomic 1ΣgD∞h
5 H2 Hydrogen diatomic 1ΣgD∞h
6 H2- hydrogen diatomic anion 2Σu+D∞h
7 H2+ Hydrogen cation 2Σg+D∞h
8 HD Deuterium hydride 1ΣgD∞h
9 He Helium atom 1SKh
10 He Helium atom   
11 He+ Helium atom cation 2SKh
12 HeH+ Helium hydride cation 1ΣC∞v
13 He2+ helium diatomic cation 2ΣuD∞h
14 Li Lithium atom 2SKh
15 Li- Lithium atom anion 1SKh
16 Li+ Lithium atom cation 1SKh
17 Na Sodium atom 2SKh
18 Na+ Sodium atom cation 1SKh
19 LiH Lithium Hydride 1ΣC∞v
20 LiH+ lithium hydride cation 2ΣC∞v
21 NaH sodium 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 BeH beryllium monohydride 2ΣC∞v
27 MgH magnesium monohydride 2ΣC∞v
28 ZnH+ Zinc, protonated   
29 BeH2 beryllium dihydride 1ΣgD∞h
30 BeH2+ Beryllium dihydride cation   
31 MgH2 magnesium dihydride 1ΣgD∞h
32 B Boron atom 2PKh
33 B Boron atom 4PKh
34 B+ Boron atom cation 1SKh
35 Al Aluminum atom 2PKh
36 Al- Aluminum atom anion 3PKh
37 Al+ Aluminum atom cation 1SKh
38 Ga Gallium atom 2P 
39 Ga- Gallium atom anion 3POh
40 Ga+ Gallium atom cation 1S 
41 BH Boron monohydride 1ΣC∞v
42 BH Boron monohydride 3ΠC∞v
43 AlH aluminum monohydride 1ΣC∞v
44 ScH+ Scandium monohydride cation 2ΣC∞v
45 GaH Gallium monohydride 1ΣC∞v
46 GaH+ Gallium monohydride cation 2ΣC∞v
47 BH2 boron dihydride 2A1C2v
48 AlH2 aluminum dihydride 2A1C2v
49 BH3 boron trihydride 1A1'D3h
50 BH3+ boron trihydride cation 2B2C2v
51 BH3+ boron trihydride cation  C2v
52 AlH3 aluminum trihydride 1A1'D3h
53 AlH3- aluminum trihydride anion  C3v
54 ScH3 Scandium trihydride 1A1'D3h
55 ScH3 Scandium trihydride 1A1C3v
56 BH4 borohydride 2B2C2v
57 BH4- borohydride anion 1A1Td
58 C Carbon atom 3P0Kh
59 C Carbon atom 3P1Kh
60 C- Carbon atom anion 2DKh
61 C+ Carbon atom cation 2PKh
62 Si Silicon atom 3PKh
63 Si Silicon atom 1SKh
64 Si- Silicon atom anion 4SKh
65 Si+ Silicon atom cation 2PKh
66 Ge Germanium atom 3PKh
67 Ge- Germanium anion 4SKh
68 Ge+ Germanium cation 2PKh
69 CH Methylidyne 2Π1/2C∞v
70 SiH Silylidyne 2ΠC∞v
71 SiH+ silicon monohydride cation 1ΣC∞v
72 GeH germylidene 2ΠC∞v
73 GeH+ Germaniun monohyrdide cation 1ΣC∞v
74 CH2 Methylene 3B1C2v
75 CH2 Methylene 3ΣGD∞h
76 CH2- methylene anion 2B1C2v
77 CH2+ methylene cation 2A1C2v
78 CH2+ methylene cation 2ΠD∞h
79 SiH2 silicon dihydride 1A1C2v
80 GeH2 germylene 1A1C2v
81 CH3 Methyl radical 2A1D3h
82 SiH3 Silyl radical 2A1C3v
83 SiH3+ Silyl cation 1A1'D3h
84 GeH3 Germyl radical 2A1C3v
85 GeH3+ germyl cation 1A1'D3h
86 CH4 Methane 1A1Td
87 CH4- Methane anion 2A1Td
88 CH4- Methane anion 2A1C3v
89 SiH2D2 silane-d2   
90 SiH4 Silane 1A1Td
91 GeH4 Germane 1A1Td
92 SiH5+ Silane, protonated   
93 N Nitrogen atom 4SKh
94 N+ Nitrogen atom cation 3PKh
95 P Phosphorus atom 4SKh
96 V+ Vanadium atom cation 5DKh
97 As Arsenic atomic 4SKh
98 As- Arsenic anion 3PKh
99 As+ Arsenic cation 3PKh
100 NH Imidogen 3Σ-C∞v
101 PH phosphorus monohydride 3Σ-C∞v
102 AsH Arsenic monohydride 3ΣC∞v
103 ND2 Amidogen-d2 2B1C2v
104 NH2 Amino radical 2B1C2v
105 NH2+ Amino cation 3B1C2v
106 NH2+ Amino cation 1A1C2v
107 PH2 Phosphino radical 2B1C2v
108 ND3 Ammonia-d3 1A1C3v
109 NH3 Ammonia 1A1C3v
110 NH3- Ammonia anion 2A1C3v
111 PH3 Phosphine 1A1C3v
112 PH3+ Phosphine cation 2A1C3v
113 AsH3 Arsine 1A1C3v
114 AsH3+ Arsine cation 2A1C3v
115 AsH4+ Arsonium   
116 NH4 Ammonium radical   
117 NH4+ ammonium cation 1A1Td
118 PH4 Phosphoranyl radical   
119 PH4+ phosphonium cation   
120 O Oxygen atom 3SKh
121 O+ Oxygen atom cation 4SKh
122 S Sulfur atom 3PKh
123 S Sulfur atom   
124 S- Sulfur atom anion 2PKh
125 S+ Sulfur atom cation 4SKh
126 Se Selenium atom 3PKh
127 Se- Selenium atom anion 2PKh
128 Se+ Selenium atom cation 4SKh
129 DO Hydroxyl-d 2ΠC∞v
130 OH Hydroxyl radical 2ΠC∞v
131 OH- hydroxide anion 1ΣC∞v
132 OH+ hydoxyl cation 3ΣC∞v
133 DS Mercapto-d 2ΠC∞v
134 HS Mercapto radical 2ΠC∞v
135 HS- mercapto anion 1ΣC∞v
136 HS+ sulfur monohydride cation 3ΣC∞v
137 CrH Chromium hydride 6ΣC∞v
138 CrH+ Chromium hydride cation 5ΣC∞v
139 HSe Selenium monohydride 2ΠC∞v
140 HSe- selenium monohydride anion 1ΣC∞v
141 HSe+ selenium monohydride cation 3ΣC∞v
142 D2O Deuterium oxide 1A1C2v
143 H2O Water 1A1C2v
144 H2O- water anion 2A1C2v
145 H2O- water anion 2A'Cs
146 H2O+ water cation 2B1C2v
147 HDO Water-d1 1A1C2v
148 D2S Hydrogen sulfide-d2 1A1C2v
149 H2S Hydrogen sulfide 1A1C2v
150 H2S+ Hydrogen sulfide cation 2B1C2v
151 H2Se Hydrogen selenide 1A1C2v
152 H2Se+ Hydrogen selenide cation 2B1C2v
153 H3O+ hydronium cation 1A1C3v
154 H3S+ Sulfonium cation 1A1C3v
155 H3Se+ Hydrogen Selenide, protonated 1A1C3v
156 F Fluorine atom 2PKh
157 F- Fluorine atom anion 1SKh
158 F+ Fluorine atom cation 3SKh
159 F+ Fluorine atom cation 1DKh
160 Cl Chlorine atom 2PKh
161 Cl- Chlorine atom anion 1SKh
162 Cl+ Chlorine atom cation 3PKh
163 Cl+ Chlorine atom cation 1DKh
164 Br Bromine atom 2PKh
165 Br- Bromine atom anion 1SKh
166 Br+ Bromine atom cation 3PKh
167 DF Hydrofluoric acid-d 1ΣC∞v
168 HF Hydrogen fluoride 1ΣC∞v
169 HF- hydrogen fluoride anion 2ΣC∞v
170 HF+ hydrogen fluoride cation 2ΠC∞v
171 DCl Hydrochloric acid-d 1ΣC∞v
172 HCl Hydrogen chloride 1ΣC∞v
173 HCl- hydrogen chloride anion 2ΣC∞v
174 HCl+ hydrogen chloride cation 2ΠC∞v
175 HBr hydrogen bromide 1ΣC∞v
176 HBr- hydrogen bromide anion 2ΣC∞v
177 HBr+ hydrogen bromide cation 2ΠC∞v
178 H2Cl+ dihydrogen monochloride cation 1A1C2v
179 H2Br+ protonated hydrogen bromide 2A1C2v
180 Ne Neon atom 1SKh
181 Ne Neon atom   
182 Ne+ Neon atom cation 2PKh
183 Ar Argon atom 1SKh
184 Kr Krypton atom 1SKh
185 Kr+ Krypton cation 2PKh
186 HeLi+ Helium Lithium cation   
187 ArH+ Argon hydride cation 1ΣC∞v
188 KrH+ Protonated Krypton 1ΣC∞v
189 H2Ar H2 Ar dimer 1ΣC∞v
190 Li2 Lithium diatomic 1ΣgD∞v
191 NaLi lithium sodium 1ΣC∞v
192 Na2 Sodium diatomic 1ΣgD∞h
193 Na2- sodium diatomic anion 2ΣuD∞h
194 Na2+ sodium diatomic cation 2ΣgD∞h
195 Be2 Beryllium diatomic 3ΠgD∞h
196 BeMg Beryllium Magnesium 1ΣC∞v
197 Mg2 Magnesium diatomic 1ΣgD∞h
198 LiAl Lithium Aluminum   
199 NaAl Sodium aluminum 1ΣC∞v
200 BAl Boron Aluminum 3ΣC∞v
201 Al2 Aluminum diatomic 3ΣgD∞h
202 BGa Boron Gallium 3ΣC∞v
203 AlGa Aluminum Gallium 3ΣC∞v
204 AlGa Aluminum Gallium 1ΣC∞v
205 HBBH Diborane(2) 3ΣGD∞h
206 B2H4 Diborane(4) D2d 1A1D2d
207 HBHHBH Diborane(4) C2V 1A1C2v
208 B2H6 Diborane 1AgD2h
209 B2H6+ Diborane cation   
210 AlC Aluminum carbide 4ΣC∞v
211 BSi Boron silicide 4ΣC∞v
212 BSi Boron silicide 2ΣC∞v
213 C2 Carbon diatomic 1Σg+D∞h
214 Si2 Silicon diatomic 3ΣgD∞h
215 GeC Germanium monocarbide 1ΣC∞v
216 SiGe Silicon Germanium   
217 C2H Ethynyl radical 2ΣC∞v
218 C2H- Ethynyl anion 1ΣC∞v
219 C2H2 Acetylene 1ΣgD∞h
220 C2H2+ acetylene cation 2ΠuD∞h
221 C2H2+ acetylene cation   
222 H2CC- vinylidene anion   
223 HCCH- acetylene anion   
224 HCCH- acetylene anion   
225 Si2H2 disilyne   
226 Si2H2 disilyne   
227 Si2H2 disilyne   
228 Si2H2 disilyne   
229 CH3Li methyl lithium 1A1C3v
230 CH2BH methyleneborane 1A1C2v
231 C2H3 vinyl 2A'Cs
232 C2H3- vinyl anion 1A'Cs
233 C2H3+ vinyl cation 1A1C2V bridging H
234 C2H3+ vinyl cation 1A1C2V HCCH2
235 C2H4 Ethylene 1AgD2h
236 C2H4+ Ethylene cation 2B3D2
237 Si2H4 Disilene   
238 Si2H4 Disilene   
239 Si2H4 Disilene   
240 CH3BH2 methylborane 1A'Cs
241 C2H5 Ethyl radical 2A'Cs
242 C2H6 Ethane 1A1gD3d
243 CH3SiH3 methyl silane 1A1C3
244 Si2H6 disilane 1EuD3d
245 LiN Lithium Nitride 3ΣC∞v
246 LiP Lithium monophosphide   
247 LiP Lithium monophosphide   
248 MgN Magnesium Nitride   
249 MgN Magnesium Nitride   
250 BP Boron monophosphide 3ΠC∞v
251 BP Boron monophosphide 1ΣC∞v
252 GaP Gallium monophosphide 3ΣC∞v
253 GaP Gallium monophosphide 1ΣC∞v
254 GaAs Gallium arsenide 3Π 
255 GaAs Gallium arsenide 1Σ 
256 CN Cyano radical 2ΣC∞v
257 CP Carbon monophosphide 2ΣC∞v
258 SiN Silicon nitride 2ΣC∞v
259 SiP Silicon monophosphide 2ΠC∞v
260 N2 Nitrogen diatomic 1ΣgD∞h
261 N2 Nitrogen diatomic   
262 N2- nitrogen diatomic anion 2ΠgD∞h
263 PN Phosphorus mononitride 1ΣC∞v
264 P2 Phosphorus diatomic 1ΣgD∞h
265 HCN Hydrogen cyanide 1ΣC∞v
266 HCN+ hydrogen cyanide cation 2ΠC∞v
267 HNC+ hydrogen isocyanide cation   
268 HCP Phosphaethyne 1ΣC∞v
269 HCP+ Phosphaethyne cation   
270 NNH+ Dinitrogen monohydride cation 1ΣC∞v
271 HPO Hydrogen phosphorus oxide 1A'Cs
272 LiNH2 lithium amide   
273 HBNH Boranimine 1ΣC∞v
274 H2NN Isodiazene   
275 N2H2+ trans-diazene cation 2AGC2h
276 CH2NH Methanimine 1A'Cs
277 CH2NH+ Methanimine cation   
278 CHNH2 aminomethylene   
279 CHNH2+ Aminocarbene cation   
280 BH2NH2 Boranamine   
281 CH2NH2+ methyleneamine cation 1A1C2v
282 N2H4 Hydrazine 1AC2
283 P2H4 Diphosphine 1AC2
284 CH3NH2 methyl amine 1A'Cs
285 CH3PH2 Methyl phosphine 1A'Cs
286 SiH3NH2 Silane, amino   
287 N2H5+ protonated hydrazine 1A'Cs
288 BH3PH3 borane phosphine   
289 BH3NH3 borane ammonia 1A1C3v
290 CH3NH3 methyl ammonium radical 2A1C3v
291 CH3PH3+ methyl phosphine, protonated 1A1C3v
292 N2H7+ ammonia ammonium dimer   
293 LiO lithium oxide 2ΣC∞v
294 NaO sodium monoxide 2ΣC∞v
295 LiSe Lithium monoselenide   
296 BeO beryllium oxide 1ΣC∞v
297 BeS beryllium sulfide 1ΣC∞v
298 MgO magnesium oxide 1Σ+C∞v
299 MgS magnesium sulfide 1ΣC∞v
300 BO boron monoxide 2ΣC∞v
301 AlO Aluminum monoxide 2ΣC∞v
302 BS boron sulfide 2ΣC∞v
303 AlS Aluminum sulfide 2ΣC∞v
304 GaO Gallium monoxide 2ΣC∞v
305 GaS Gallium monosulfide   
306 CO Carbon monoxide 1ΣC∞v
307 CO- carbon monoxide anion 2ΠC∞v
308 CO+ carbon monoxide cation 2ΣC∞v
309 CS carbon monosulfide 1ΣC∞v
310 SiO Silicon monoxide 1ΣC∞v
311 SiS silicon monosulfide 1ΣC∞v
312 CSe Carbon monoselenide 1ΣC∞v
313 GeO Germanium monoxide 1ΣC∞v
314 GeO+ Germanium monoxide cation 2ΣC∞v
315 GeS Germanium monosulfide 1ΣC∞v
316 SiSe Silicon Monoselenide   
317 SiSe+ Silicon Monoselenide cation   
318 GeSe Germanium monoselenide   
319 NO Nitric oxide 2ΠC∞v
320 NO- nitric oxide anion 3ΣC∞v
321 NO+ nitric oxide cation 1ΣC∞v
322 NS Mononitrogen monosulfide 2ΠC∞v
323 PO Phosphorus monoxide 2ΠC∞v
324 PS phosphorus sulfide 2ΣC∞v
325 NSe Nitrogen monoselenide 2ΠC∞v
326 AsS Arsenic monosulfide 2ΠC∞v
327 PSe Phosphorus monoselenide 2ΠC∞v
328 AsSe Arsenic monoselenide 2ΠC∞v
329 O2 Oxygen diatomic 3ΣgD∞h
330 O2- oxygen diatomic anion 2ΠD∞h
331 O2-- dioxygen dianion   
332 SO Sulfur monoxide 3ΣC∞v
333 SO Sulfur monoxide 1ΣC∞v
334 SO+ sulfur monoxide cation 2ΠC∞v
335 S2 Sulfur diatomic 3ΣgD∞h
336 SeO Selenium monoxide 3ΣC∞v
337 SeS Selenium monosulfide 3ΣC∞v
338 Se2 Selenium diatomic 3ΣgD∞h
339 LiOH lithium hydroxide 1ΣC∞v
340 NaOH sodium hydroxide 1ΣC∞v
341 BeOH beryllium monohydroxide 2A'Cs
342 MgOH magnesium hydroxide 2A'Cs
343 HBO Boron hydride oxide 1ΣC∞v
344 HBS hydrogen boron sulfide 1ΣC∞v
345 COH Hydroxymethylidyne   
346 COH+ Carbon Monoxide, protonated 1ΣC∞v
347 HCO Formyl radical 2A'Cs
348 HCO- formyl anion 1A'Cs
349 HCO+ Formyl cation 1ΣC∞v
350 HNO Nitrosyl hydride 1A'Cs
351 HNO+ Nitrosyl hydride cation 2A'Cs
352 NOH Hydroxyimidogen 3A"Cs
353 NOH+ O-protonated nitric oxide 2A'Cs
354 HO2 Hydroperoxy radical 2A"Cs
355 HO2+ Hydroperoxy cation 3A"Cs
356 HSO+ Sulfur Monoxide, S-protonated   
357 SOH Sulfur Hydroxide   
358 SOH+ Sulfur Monoxide, protonated   
359 H2CO Formaldehyde 1A1C2v
360 H2CO- formaldehyde anion 2A'Cs
361 H2CO- formaldehyde anion   
362 H2CO+ formaldehyde cation 2B2C2v
363 H2CS Thioformaldehyde 1A1C2v
364 H2CS- thioformaldehyde anion   
365 H2CS- thioformaldehyde anion   
366 H2CS+ thioformaldehyde cation 2B2C2v
367 H2CSe Selenoformaldehyde   
368 H2NO nitroxide 2B1C2v
369 H2NO nitroxide 2A'Cs
370 H2O2 Hydrogen peroxide 1AC2
371 H2O2 Hydrogen peroxide 1AgC2h
372 H2OO water oxide   
373 HOSH hydrogen thioperoxide   
374 H2S2 Disulfane 1AC2
375 H2S2+ hydrogen disulfide cation 2BgC2h
376 H2Se2 hydrogen diselenide   
377 CH2OH Hydroxymethyl radical 2AC1
378 CH2OH+ hydroxymethyl cation 1A'Cs
379 CH3O Methoxy radical 2A'C1
380 CH3O- methoxy anion 1A1C3v
381 CH3O+ Methoxy cation 3A1C3v
382 CH3S thiomethoxy 2A'C3v
383 H2CSH+ Thioformaldehyde, protonated 1A'Cs
384 NH2OH hydroxylamine 1A'Cs
385 NH2OH+ Hydroxylamine cation   
386 NH2SH Thiohydroxylamine   
387 NH2SH Thiohydroxylamine   
388 NH3S sulfidoazane   
389 CH3OH Methyl alcohol 1A'Cs
390 CH3OH+ Methyl alcohol cation 2A"Cs
391 CH3SH Methanethiol 1A'Cs
392 CH3SH+ Methanethiol cation 2A"Cs
393 SiH3OH silanol   
394 NH2OH2+ protonated hydroxylamine   
395 NH3OH+ N-protonated hydroxylamine   
396 H2OH2O water dimer 1A'Cs
397 CH3SH2+ protonated methylsulfide 1A'Cs
398 H5O2+ Dihydroxonium ion 1AC2
399 LiF lithium fluoride 1ΣC∞v
400 LiCl lithium chloride 1ΣC∞v
401 NaF sodium fluoride 1ΣC∞v
402 NaF+ sodium fluoride cation 2ΣC∞v
403 NaCl Sodium Chloride 1ΣC∞v
404 LiBr Lithium Bromide 1ΣC∞v
405 LiF+ lithium fluoride cation 2ΠC∞v
406 BeF Beryllium monofluoride 2ΣC∞v
407 BeCl beryllium monochloride 2ΣC∞v
408 MgF Magnesium monofluoride 2ΣC∞v
409 MgCl magnesium monochloride 2ΣC∞v
410 TiCl Titanium Monochloride 4ΣC∞v
411 ZnF Zinc monofluoride 2ΣC∞v
412 BF Boron monofluoride 1ΣC∞v
413 AlF Aluminum monofluoride 1Σ+C∞v
414 BCl boron monochloride 1ΣC∞v
415 GaF Gallium monofluoride 1ΣC∞v
416 GaF+ Gallium monofluoride cation 2ΣC∞v
417 AlBr Aluminum monobromide   
418 GaCl Gallium monochloride 1ΣGC∞v
419 GaCl+ Gallium monochloride cation 2ΣC∞v
420 GaBr Gallium monobromide   
421 CF Fluoromethylidyne 2ΠC∞v
422 CCl carbon monochloride 2ΠC∞v
423 SiF silicon monofluoride 2ΠC∞v
424 SiF+ silicon monofluoride cation 1ΣC∞v
425 SiCl Clorosilylidyne 2ΠC∞v
426 CBr Carbon monobromide 2ΠC∞v
427 GeF Germanium monofluoride 2ΠC∞v
428 GeF+ Germanium monofluoride cation 1ΣC∞v
429 GeCl Germanium monochloride 2ΠC∞v
430 GeCl+ Germanium monochloride cation   
431 SiBr Silicon monobromide 2ΠC∞v
432 SiBr+ Silicon monobromide cation   
433 NF nitrogen fluoride 3ΣC∞v
434 NCl nitrogen monochloride 3ΣC∞v
435 PF phosphorus monofluoride 3ΣC∞v
436 PCl phosphorus chloride 3ΣC∞v
437 AsCl Arsenic monochloride 3ΣC∞v
438 PBr Phosphorus monobromide   
439 FO Oxygen monofluoride 2ΠC∞v
440 ClO Monochlorine monoxide 2ΠC∞v
441 ClO+ chlorine monoxide cation 3ΣC∞v
442 SF Monosulfur monofluoride 2ΠC∞v
443 SF+ sulfur monofluoride cation 3ΣC∞v
444 SCl sulfur monochloride 2ΠC∞v
445 SCl+ sulfur monochloride cation 3ΣgC∞v
446 BrO Bromine monoxide 2ΠC∞v
447 BrO+ Bromine monoxide cation   
448 SBr Sulfur monobromide radical   
449 SBr+ Sulfur monobromide cation   
450 SeCl Selenium monochloride 2ΠC∞v
451 SeBr Selenium monobromide   
452 BrCl Bromine monochloride 1ΣC∞v
453 F2 Fluorine diatomic 1ΣgD∞h
454 F2- flourine diatomic anion 2ΣuD∞h
455 F2+ flourine diatomic cation 2ΠgD∞h
456 ClF Chlorine monofluoride 1Σ+C∞v
457 ClF+ clorine monofluoride cation 2ΠC∞v
458 Cl2 Chlorine diatomic 1ΣgD∞h
459 Cl2+ chlorine diatomic cation 2ΠgD∞h
460 BrF Bromine monofluoride 1ΣC∞v
461 Br2 Bromine diatomic 1ΣgD∞h
462 Br2- bromine diatomic anion 2ΣuD∞h
463 Br2+ bromine diatomic cation 2ΠgD∞h
464 HCF Fluoromethylene 1A'Cs
465 HCF Fluoromethylene 3A"Cs
466 HSiF fluorosilylene   
467 HSiCl Chlorosilylene   
468 HSiBr monobromosilylene   
469 HOF Hypofluorous acid 1A'Cs
470 DOCl Hypochlorous acid-d 1A'Cs
471 HOCl hypochlorous acid 1A'Cs
472 HOCl+ hypochlorous acid cation   
473 F2H+ Fluorine, protonated 1A'Cs
474 ClFH+ Chlorine fluoride, F-protonated   
475 FClH+ Chlorine fluoride, Cl-protonated   
476 Cl2H+ Chlorine, protonated 1A'Cs
477 CH2Br bromomethyl radical   
478 CH2F fluoromethyl radical 2ACs
479 CH2F+ fluoromethyl cation   
480 CH2Cl+ chloromethyl cation   
481 CH2Cl chloromethyl radical 2A'Cs
482 CH2Cl chloromethyl radical 2B1C2v
483 NH2Cl chloramine 1A'Cs
484 CH3F+ methyl fluoride cation   
485 CH3F Methyl fluoride 1A1C3v
486 CH3Cl Methyl chloride 1A1C3v
487 CH3Cl+ Methyl chloride cation   
488 SiH3F monofluorosilane 1A1C3v
489 SiH3Cl chlorosilane 1A1C1
490 CH3Br methyl bromide 1A1C3v
491 GeH3F monofluorogermane   
492 GeH3Cl monochlorogermane   
493 SiH3Br bromosilane 1A1C3v
494 NH3Cl+ protonated monochloroammonia   
495 CH3ClH+ methyl chloride, protonated   
496 NH4Cl Ammonium chloride   
497 LiNe+ Lithium Neon cation   
498 Ar2 Argon diatomic 1SgD∞h
499 Ar2+ Argon diatomic cation 2ΣuD∞h
500 C3 carbon trimer 1ΣgD∞h
501 C3 carbon trimer 1A1C2v
502 SiC2 Silicon dicarbide   
503 C3H3 Propargyl radical 2B1Cs
504 C3H4 cyclopropene 1A1C2v
505 CH2CCH2 allene 1A1D2d
506 CH3CCH propyne 1A'C3v
507 C3H5 Allyl radical 2A2C2v
508 C3H6 Cyclopropane 1A1'D3h
509 CH2CHCH3 Propene 1A'Cs
510 C3H7 n-Propyl radical 2A"C1
511 C3H7+ cyclopropane, protonated   
512 CH3CHCH3 Isopropyl radical 2AC2
513 CH3CHCH3+ Isopropyl cation 1AC2
514 C3H8 Propane 1A1C2v
515 Si3H8 trisilane   
516 LiCN lithium cyanide 1ΣC*V LiCN
517 ZnCN Zinc monocyanide 2ΣC∞v
518 ZnNC Zinc isocyanide 2ΣC∞v
519 AlCN Aluminum monocyanide   
520 AlNC Aluminum isocyanide   
521 CNN Diazocarbene   
522 N3 azide radical 2ΠgD∞h
523 N3+ azide cation 3ΣgD∞h
524 N3+ azide cation 3ΣC∞v
525 HN3 hydrogen azide 1A'Cs
526 HN3+ Hydrazoic acid cation   
527 HNCNH diiminomethane 1AC2
528 HNNNH+ 1,2-Triazadienium   
529 NH2NN+ hydrazoic acid, protonated   
530 CH3CN Acetonitrile 1A1C3v
531 CH3CN- acetonitrile anion 2EC3v
532 CH3CN- acetonitrile anion 2A'Cs
533 CHNCH2 2H-Azirine   
534 CHNHCH 1H-Azirine   
535 H2CCNH Ethenimine   
536 H2CNCH methyleneaminomethylene   
537 HCCNH2 Ethynamine   
538 HCNCH2+ 2H-Azirine cation   
539 HNCNH2+ diiminomethane, protonated 1A'Cs
540 NCNH3+ Cyanamide, protonated 1A1C3v
541 NH2CNH+ cyanamide, cn protonated   
542 NH3CN+ cyanamide, amine protonated   
543 C2H5N Aziridine 1A'C1
544 C2H5NH+ Protonated Aziridine 1A1C2v
545 C2H6N+ aziridine, protonated 1A1C2v
546 CH3CH2NH2 Ethylamine 1A'Cs
547 CH3CH2NH2 Ethylamine   
548 CH3NHCH3 Dimethylamine 1A'Cs
549 CH3PHCH3 dimethylphosphine 1A'Cs
550 (CH3)2NH2+ dimethylammonium cation 1A1C2v
551 CH3CH2NH3+ ethylamine, protonated 1A'Cs
552 Li2O dilithium oxide 1ΣgD∞h
553 Na2O disodium monoxide 1ΣgLinear
554 Na2O disodium monoxide 1A1C2v
555 Na2S Sodium sulfide   
556 Na2S Sodium sulfide   
557 LiO2 Lithium dioxide   
558 NaO2 Sodium superoxide   
559 NCO isocyanato radical 2ΠC∞v
560 BO2 Boron dioxide 2A'D∞h
561 N2O Nitrous oxide 1ΣC∞v
562 N2O- Nitrous oxide anion 2A'Cs
563 CO2 Carbon dioxide 1ΣgD∞h
564 OCS Carbonyl sulfide 1ΣC∞v
565 SiO2 silicon dioxide 1ΣgD∞h
566 CS2 Carbon disulfide 1ΣgD∞h
567 GeO2 Germanium dioxide 1ΣgD∞h
568 OCSe Carbonyl selenide 1ΣC∞v
569 SCSe Carbon sulfide selenide   
570 NO2 Nitrogen dioxide 2A1C2v
571 NO2+ Nitrogen dioxide cation 1ΣGD∞h
572 NSO sulfinyl amidogen   
573 PO2 Phosphorus dioxide 2A1C2v
574 SNO Nitrogen oxide sulfide   
575 O3 Ozone 1A1Cs
576 SO2 Sulfur dioxide 1A1C2v
577 SSO Disulfur monoxide 1A'Cs
578 S3 Sulfur trimer 1A1C2v
579 S3 Sulfur trimer   
580 SeO2 Selenium dioxide 1A1C2v
581 SeO2+ Selenium dioxide cation 2A1C2v
582 HCCO ketenyl radical 2ΠC∞v
583 HCCO ketenyl radical 2A"Cs
584 HCNO fulminic acid 1ΣC∞v
585 HNCO Isocyanic acid 1A'Cs
586 HNCS Isothiocyanic acid   
587 HSCN thiocyanic acid 1A'Cs
588 HNNO+ Nitrous oxide, N-protonated 1A'Cs
589 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
590 HOCO Hydrocarboxyl radical 1A'cis
591 HOCO Hydrocarboxyl radical 1A'trans
592 HNO2 Nitrous acid 1A'Cs
593 O3H+ protonated ozone 1A'Cs
594 O3H+ protonated ozone   
595 SO2H+ protonated sulfur dioxide 1A'Cs
596 C2H2O Oxirene 1A1C2v
597 CH2CO Ketene 1A1C2v
598 CH2CS Thioketene   
599 Be(OH)2 Beryllium hydroxide   
600 NH2NO Nitrosamide 1AC1
601 H2COO Dioxymethyl radical 2A'Cs
602 H2COO+ dioxymethyl cation 2A'Cs
603 HCOOH Formic acid 1A'Cs
604 HCOOH Formic acid   
605 CH2BOH hydroxy(methylene)borane 1A'Cs
606 BH3CO Borane carbonyl 1A1C3v
607 CH3BO Borane, methyloxo- 1A1C3v
608 CH2COH+ ketene, protonated   
609 CH3CO Acetyl radical 2A'Cs
610 CH2NOH formaldoxime 1A'Cs
611 CH3NO nitrosomethane 1A'Cs
612 CHONH2 formamide 1A'Planar
613 CNOH3 1,2-oxaziridine 1AC1
614 HOCHNH hydroxymethylimine 1A'CS H all up
615 CHSNH2 thioformamide   
616 NHCHSH Methanimidothioic acid   
617 C2H4O Ethylene oxide 1A1C2v
618 C2H4O+ ethylene oxide cation   
619 CH3CHO Acetaldehyde 1A'Cs
620 CH3CHO+ acetaldehyde cation   
621 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
622 C2H4S Thiirane 1A1C2v
623 CH2CHSH Ethenethiol   
624 CH3CHS Thioacetaldehyde 1A'C1
625 NH2CHOH+ Formamide, O-protonated   
626 CH3OOH Methyl peroxide 1AC1
627 CH3SSH Hydrogen methyl disulfide   
628 HSCH2SH Methanedithiol   
629 C2H4OH+ ethylene oxide, protonated 1A'Cs
630 CH3CHOH 1-hydroxy-ethyl radical 2AC1
631 CH3CHOH+ acetaldehyde, protonated 1A'Cs
632 NH2CH2OH aminomethanol   
633 CH3CH2OH Ethanol 1A'Cs
634 CH3OCH3 Dimethyl ether 1A1C2v
635 CH3CH2SH ethanethiol 1A'Cs
636 CH3CH2SH ethanethiol 1AC1
637 CH3SCH3 Dimethyl sulfide 1A1C2v
638 CH3SCH3+ dimethyl sulfide cation   
639 CH3SeCH3 dimethylselenide 1A1C2v
640 CuF2 Copper difluoride 2ΠgD∞h
641 CNF iso cyanogen fluoride 1ΣC∞v
642 ClCN chlorocyanogen 1ΣC∞v
643 BrCN Cyanogen bromide 1ΣC∞v
644 FBO Boron monofluoride monoxide   
645 MgCl2 Magnesium dichloride 1ΣgC2v
646 BeBr2 Beryllium bromide   
647 BF2 Boron difluoride radical 2A1C2v
648 FNO Nitrosyl fluoride 1A'Cs
649 ClNO Nitrosyl chloride 1A'Cs
650 FNS Thionitrosyl fluoride 1A'Cs
651 FSN Thiazyl fluoride 1A'Cs
652 OPCl Phosphorus oxychloride   
653 CF2 Difluoromethylene 1A1D∞h
654 CFCl chlorofluoromethylene 1A'Cs
655 SiF2 Silicon difluoride 1A1C2v
656 SiF2+ Silicon difluoride cation 2A1C2v
657 CCl2 dichloromethylene 1A1C2v
658 SiCl2 Dichlorosilylene 1A1C2v
659 GeCl2 Germanium dichloride 1A1C2v
660 CBr2 dibromomethylene 1A1C2v
661 CBr2 dibromomethylene 3B1C2v
662 FOO Dioxygen monofluoride radical 2A"Cs
663 FOO+ Fluorine dioxide cation   
664 ClOO chloroperoxy radical 2A"Cs
665 OClO Chlorine dioxide 2B1D∞h
666 OClO- Chlorine dioxide anion 1A'Cs
667 ClSO Sulfur chloride oxide 2A"Cs
668 ClS2 Sulfur chloride 2A"Cs
669 BrOO Bromine dioxide   
670 NF2 Difluoroamino radical 2B1C2v
671 PF2 Phosphorus difluoride   
672 PF2+ Phosphorus difluoride cation   
673 FClO chlorosyl fluoride 1A'Cs
674 F2O Difluorine monoxide 1A1C2v
675 ClOF Chlorine hypofluorite 1A'Cs
676 SF2 sulfur difluoride 1A1C2v
677 Cl2O Dichlorine monoxide 1A1C2v
678 SeF2 Selenium difluoride   
679 SeCl2 Selenium Dichloride   
680 SBr2 Sulfur dibromide   
681 SeBr2 Selenium dibromide   
682 Br3- tribromide anion   
683 SFCl Sulfur chloride fluoride   
684 HCCF Fluoroacetylene 1ΣC∞v
685 HCCBr bromoacetylene 1ΣC∞v
686 BHF2 Difluoroborane 1A1C2v
687 BHCl2 Borane, dichloro- 1A1C2v
688 CHCl2 dichloromethyl radical 2B1C2v
689 CHCl2 dichloromethyl radical 2A'Cs
690 CHF2 difluoromethyl radical 2ACs
691 CHF2+ difluoromethyl cation   
692 CHFCl Chlorofluoromethyl radical   
693 CHFCl+ Chlorofluoromethyl cation   
694 CHCl2+ dichloromethyl cation   
695 CHBr2 dibromomethyl radical   
696 NHF2 difluoramine   
697 NHCl2 dichloroamine   
698 CH2F2 Methane, difluoro- 1A1C2v
699 SiH2F2 difluorosilane   
700 CH2Cl2 Methylene chloride 1A1C2v
701 CH2BrF Methane, bromofluoro- 1A'Cs
702 CH2BrCl Methane, bromochloro- 1A'Cs
703 CH2Br2 dibromomethane 1A1C2v
704 SiH2Cl2 dichlorosilane 1A1C2v
705 CH3MgBr Methyl Magnesium Bromide   
706 CH2CHF Ethene, fluoro- 1A'Cs
707 C2H3Cl Ethene, chloro- 1A'Cs
708 CH2FOH fluoromethanol   
709 CH2CH2Cl 2-chloroethyl radical 2A'Cs
710 CHClCH3 1-chloroethyl radical 2AC1
711 CH3CH2Cl Ethyl chloride 1A'Cs
712 C2H5Br Ethyl bromide 1A'Cs
713 C4 Carbon tetramer 3ΣgD∞h
714 C4 Carbon tetramer   
715 C4H2 Diacetylene 1ΣgD∞h
716 C4H2+ diacetlyene cation 2ΠgD∞h
717 C2H3CCH 1-Buten-3-yne 1A'C1
718 C4H4 Tetrahedrane   
719 H2CCCCH2 Butatriene 1AgD2h
720 C4H6 1-Methylcyclopropene 1AC1
721 C4H6 Cyclobutene 1A1C2v
722 C4H6 Methylenecyclopropane 1A1C2v
723 CH2CCHCH3 1,2-Butadiene 1A'C1
724 CH2CHCHCH2 1,3-Butadiene 1AgC2h
725 CH3CCCH3 2-Butyne 1A1'D3h
726 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
727 CH2CHCH2CH3 1-Butene 1AC1
728 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
729 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
730 C(CH3)3 Tert-butyl radical 2A"C3v
731 CH2CH(CH3)2 Isobutyl radical 2A'C1
732 CH3CHCH2CH3 2-Butyl radical 1AC1
733 CH3CH(CH3)CH3 Isobutane 1A1C3v
734 CH3CH2CH2CH3 Butane 1AgAnti
735 CH3CH2CH2CH3 Butane 1AGauche
736 C2N2 Cyanogen 1ΣgD∞h
737 P4 Phosphorus tetramer 1A1Td
738 As4 Arsenic tetramer 1A1Td
739 HCCCN+ Cyanoacetylene cation 2ΠC∞v
740 H2CNCN cyanamide, methylene   
741 HNCCNH Ethenediimine   
742 C3H3N acrylonitrile 1A'Cs
743 CH3N3 methyl azide 1A'Cs
744 NH2CCNH2 Diaminoacetylene 1AC2
745 NH2CH2CN Aminoacetonitrile 1A'Cs
746 CH3NHN2+ methyl azide, protonated 1AC1
747 C2H5CN ethyl cyanide 1A'Cs
748 C4H6 Bicyclo[1.1.0]butane 1A1C2v
749 H2NCHCHNH2 diaminoethylene   
750 C3H7N Cyclopropylamine 1A'C1
751 CH7N3 triaminomethane   
752 C4H8 cyclobutane 1A1D2d
753 C2H8N2 Ethylenediamine 1AgC2h
754 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
755 N(CH3)3 Trimethylamine 1A1C3v
756 NH2CH2CH2CH3 1-Propanamine 1A'Cs
757 N(SiH3)3 trisilylamine   
758 (CH3)3NH+ protonated trimethyl amine   
759 C3H7NH3+ n-propylamine, protonated 1A'Cs
760 Na2O2 disodium dioxide   
761 C3O Tricarbon monoxide 1ΣC∞v
762 B2O2 Diboron dioxide 1ΣgD∞h
763 ONNO NO dimer 1Agtrans C2H
764 ONNO NO dimer 1A1cis C2V
765 S2N2 Disulfur dinitride 1AGD2h
766 CS3-- Carbonotrithioate   
767 NO3 Nitrogen trioxide 2A1'all bonds equal
768 NO3- nitrate anion 1A1'D3h
769 SO3 Sulfur trioxide 1A1'D3h
770 SO3-- Sulfate dianion   
771 S4 Sulfur tetramer   
772 S4 Sulfur tetramer   
773 S4 Sulfur tetramer   
774 HNO3 Nitric acid 1A'Cs
775 NH2NO2 nitramide 1A'Cs
776 C3H2O Propadienal   
777 C3H2O Propadienal   
778 C2H2O2 Ethanedial 1AgC2h
779 C2H3NO Nitrosoethylene   
780 CH3NCO methylisocyante   
781 HOCH2CN cyanomethanol   
782 CH3NO2 Methane, nitro- 1A'Cs
783 CH3ONO Methyl nitrite 1A'C1
784 H3AlO3 Aluminum hydroxide   
785 C3H4O Cyclopropanone 1A1C2v
786 CH2CHCHO Acrolein 1A'Cs
787 CH2CHCHO Acrolein   
788 NH2CONH2 Urea 1AC2
789 NH2CONH2 Urea 1A1C2v
790 NH2CSNH2 Thiourea 1AC2
791 CH3COOH Acetic acid 1A'Cs
792 CH3OCHO methyl formate 1A'Cs
793 NH2COOH2+ Carbamic acid, O-protonated 1AC1
794 NH3COOH+ protonated Carbamic acid 1A'Cs
795 CH3COCH2 Acetonyl radical 2A"Cs
796 CH2C(OH)NH2 1-amino vinyl alchohol   
797 CH3C(OH)=NH Ethaninidic acid   
798 CH3CHNOH Acetaldoxime 1A'CS trans
799 CH3CHNOH Acetaldoxime 1A'CS cis
800 CH3CONH2 Acetamide 1A'C1
801 HCONHCH3 N-methylformamide 1A'CS cis
802 HCONHCH3 N-methylformamide 1A'CS trans
803 CH3CSNH2 Ethanethioamide   
804 CH5N2O+ urea, N-protonated 1A'Cs
805 H2NCOHNH2+ urea, protonated 1A'Cs
806 C3H5OH Cyclopropanol 1AC1
807 C3H6O Acetone enol 1A'Cs
808 C3H6O Oxetane 1A1C2v
809 C3H6O Oxetane 1A'Cs
810 C3H6O Propylene oxide 1AC1
811 CH3CH2CHO Propanal 1A'Cs
812 CH3COCH3 Acetone 1A1C2v
813 C3H6S Thietane 1A'Cs
814 C3H6S Thiirane, methyl- 1AC1
815 C2H6O2 1,2-Ethanediol 1AgC2h
816 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
817 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
818 CH3SSCH3 Disulfide, dimethyl 1AC2
819 C3H7OH 1-Propanol   
820 CH3CHOHCH3 Isopropyl alcohol 1AC1
821 C3H7SH 1-Propanethiol 1A'Cs
822 CH3CHSHCH3 2-Propanethiol 1A'Cs
823 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
824 Li2F2 Lithium fluoride dimer   
825 Na2Cl2 Disodium dichloride 1AgC2h
826 FNO2 Nitryl fluoride 1A1C2v
827 FONO Nitrosyl hypofluorite 1A'CS cis
828 ClNO2 Nitryl chloride 1A1C2v
829 ClONO chlorine nitrite 1A'CS cis
830 N2F2 (Z)-Difluorodiazene 1A1C2v
831 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
832 CF2O Carbonic difluoride 1A1C2v
833 CF2O+ Carbonic difluoride cation   
834 CCl2O Phosgene 1A1C2v
835 BF3 Borane, trifluoro- 1A'D3h
836 BF3+ boron trifluoride cation   
837 AlF3 Aluminum trifluoride 1A1'D3h
838 BClF2 Chlorodifluoroborane   
839 AlF2Cl Aluminum chloride difluoride 1A1C2v
840 AlFCl2 Aluminum dichloride fluoride 1A1C2v
841 BCl3 Borane, trichloro- 1A1'D3h
842 BCl3+ Boron Trichloride cation   
843 GaF3 Gallium trifluoride 1A1'D3h
844 AlCl3 Aluminum trichloride 1A1'D3h
845 GaCl3 Gallium trichloride 1A1'D3h
846 CF3 Trifluoromethyl radical 2A1C3v
847 CF2Cl difluorochloromethyl radical   
848 SiF3 Silicon trifluoride radical 2A1C3v
849 SiF3+ Silicon trifluoride cation 1A1'D3h
850 CFCl2 dichlorofluoromethyl radical   
851 CCl3 Trichloromethyl radical 2A1C3
852 CBr3 tribromomethyl radical   
853 ClO2F Chloryl fluoride 1A'Cs
854 ClOOCl Dichlorine dioxide 1AC2
855 SSCl2 Thiothionyl chloride   
856 SeOCl2 selenium oxychloride 1A'Cs
857 NF3 Nitrogen trifluoride 1A1C3v
858 PF3 Phosphorus trifluoride 1A1C3v
859 NCl3 nitrogen trichloride 1A1C3v
860 PCl3 Phosphorus trichloride 1A1C3v
861 AsCl3 Arsenous trichloride 1A1C3v
862 NBr3 Nitrogen Tribromide 1A1C3v
863 ClSSCl Disulfur dichloride 1AC2
864 ClF3 Chlorine trifluoride 1A1'D3h
865 ClF3 Chlorine trifluoride 1A1C2v
866 BrF3 Bromine trifluoride 1A1C2v
867 HClO3 Chloric Acid 1A'Cs
868 HClO3 Chloric Acid 1AC1
869 CHF3 Methane, trifluoro- 1A1C3v
870 SiHF3 trifluorosilane   
871 CHCl3 Chloroform 1A1C3v
872 CHBrF2 Methane, bromodifluoro- 1A'Cs
873 SiHCl3 Trichlorosilane 1A1C3v
874 CHFClBr fluorochlorobromomethane 1AC1
875 CHBrCl2 Methane, bromodichloro- 1A'Cs
876 CHBr2F dibromofluoromethane   
877 CHBr3 bromoform 1A1C3v
878 NF3H+ protonated nitrogen trifluoride 1A1C3v
879 AsF3H+ Arsenic trifluoride, protonated   
880 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
881 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
882 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
883 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
884 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
885 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
886 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
887 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
888 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
889 CH3COF Acetyl fluoride 1A'NULL
890 CH3COCl Acetyl Chloride 1A'Cs
891 C2H4F2 1,2-difluoroethane 1AgC2H anti
892 C2H4F2 1,2-difluoroethane 1AC2 gauche
893 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
894 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
895 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
896 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
897 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
898 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
899 CH2BrCH2Cl 1-bromo-2-chloroethane   
900 CH2BrCH2Cl 1-bromo-2-chloroethane   
901 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
902 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
903 CH2CHCH2F Allyl Fluoride   
904 CH2CHCH2F Allyl Fluoride   
905 CH3CHCHF trans-1-Fluoro-1-propene   
906 CH2FCH2OH 2-fluoroethanol   
907 CH2ClCH2OH 2-Chloroethanol 1A'Cs
908 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
909 CH2FCH2CH3 1-Fluoropropane 1A'Cs
910 CH2FCH2CH3 1-Fluoropropane   
911 CH3CHFCH3 2-Fluoropropane 1A'Cs
912 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
913 B5H9 pentaborane9   
914 C5H4 pentatetraene   
915 C5H6 1,3-Cyclopentadiene 1A1C2v
916 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
917 C5H6 3-Penten-1-yne, (E)- 1A'Cs
918 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
919 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
920 C5H6 Cyclopropylacetylene 1A'C1
921 C5H6 Propellane 1A1D3h
922 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
923 C5H8 1,2-Pentadiene 1A'C1
924 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
925 C5H8 1,3-Pentadiene, (E)- 1A'C1
926 C5H8 1,4-Pentadiene 1AC2
927 C5H8 2,3-Pentadiene 1AC1
928 C5H8 Bicyclo[1.1.1]pentane   
929 C5H8 Cyclobutane, methylene- 1A'Cs
930 C5H8 Cyclopentene 1A'Cs
931 C5H10 1-Butene, 2-methyl- 1AC1
932 C5H10 2-Butene, 2-methyl- 1A'Cs
933 C5H10 2-Pentene, (E)- 1A'Cs
934 C5H10 2-Pentene, (Z)- 1AC1
935 C5H10 Cyclopentane 1AC1
936 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
937 C5H11 2-Methylbut-2-yl radical 1AC1
938 C5H12 Butane, 2-methyl- 1AC1
939 C5H12 Pentane 1A1C2v
940 C5H12 Propane, 2,2-dimethyl- 1A1Td
941 C3H2N2 Malononitrile 1A1Cs
942 C3H4N2 1H-Imidazole 1A'Cs
943 C3H4N2 1H-Pyrazole 1A'Cs
944 C3H4N2 2H-Imidazole 1A1C2v
945 C3H4N2 4H-Imidazole 1A'Cs
946 C4H5N (E)-2-Butenenitrile 1A'Cs
947 C4H5N (Z)-2-Butenenitrile 1A'Cs
948 C4H5N Cyclopropanecarbonitrile 1A'Cs
949 C4H5N Pyrrole 1A1C2v
950 C4H6N+ pyrrole, alpha-protonated 1A'Cs
951 C4H6N+ pyrrole, beta-protonated 1A'Cs
952 C4H6N+ pyrrole, protonated 1A1C2v
953 C3H6N2 3-Aminopropionitrile 1A'Cs
954 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
955 C5H8 Spiropentane 1A1D2d
956 C4H9N Cyclobutylamine 1A'Cs
957 C4H9N Pyrrolidine 1A'Cs
958 C3H10N2 1,2-Diaminopropane 1AC1
959 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
960 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
961 NH(C2H5)2 diethylamine 1A'Cs
962 C3O2 Carbon suboxide 1ΣGD∞h
963 C3O2 Carbon suboxide 1A1C2v
964 B2O3 diboron trioxide   
965 B2O3 diboron trioxide   
966 MgCO3 Magnesium Carbonate 1A1C2v
967 BeCO3 Beryllium Carbonate 1A1C2v
968 CHOOCHO diformyl ether   
969 H2SO4 Sulfuric acid 1AC1
970 C3H3NO Isoxazole 1A'Cs
971 C3H3NS Thiazole   
972 CH3NO3 Methyl nitrate 1A'Cs
973 C4H4O Furan 1A1C2
974 CH3COCCH 3-butyn-2-one 1A'Cs
975 C4H4S Thiophene 1A1C2v
976 C4H4Se selenophene   
977 C3H4O2 β–Propiolactone 1A'Cs
978 C3H4O2 2-Propenoic acid 1A'Cs
979 CH2CHCONH2 Acrylamide 1ACs
980 CH3OCH2CN Methoxyacetonitrile 1AC1
981 CH5N3S Hydrazinecarbothioamide 1AC1
982 H2NCH2COOH Glycine 1A'Cs
983 CH3SO2NH2 methanesulfonamide 1A'Cs
984 C4H6O Cyclobutanone 1A1C2v
985 C4H6O Furan, 2,3-dihydro- 1AC1
986 CH2CHOCHCH2 Vinyl ether 1A1C2v
987 CHOCHCHCH3 2-Butenal 1A'Cs
988 C4H6S Thiophene, 2,3-dihydro- 1AC1
989 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
990 CH2CHSCHCH2 Divinyl sulfide 1AC2v
991 CH2CHSCHCH2 Divinyl sulfide   
992 C2H6N2O Urea, methyl- 1AC1
993 C3H6O2 1,3-Dioxolane 1AC1
994 CH3COOCH3 methyl acetate 1A'Cs
995 HCOOC2H5 Ethyl formate 1A'Cs
996 C2H6O2S Dimethyl sulfone 1A1C2v
997 C3H7NO Propanamide 1A'C1
998 C2H3OC2H5 Ethene, ethoxy- 1AC1
999 C4H8O Cyclobutanol 1A'C1
1000 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1001 CH3COCH2CH3 2-Butanone 1AC1
1002 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1003 CHOCH2CH2CH3 Butanal 1A'Cs
1004 C4H8S Thiophene, tetrahydro- 1AC1
1005 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1006 C3H8O2 Methane, dimethoxy- 1AC2
1007 C3H8O2 Propylene glycol 1AC1
1008 C3H8S2 1,3-Propanedithiol 1A1C1
1009 C4H10O 2-Butanol, (.+/-.)- 1AC1
1010 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1011 C4H10O Ethoxy ethane 1A1C2v
1012 C4H10O Methyl propyl ether 1AC1
1013 C4H10O Propane, 2-methoxy- 1A'Cs
1014 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1015 C2H5SC2H5 Diethyl sulfide 1A1C2v
1016 C4H9SH 1-Butanethiol   
1017 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1018 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1019 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1020 FNO3 Fluorine nitrate 1A'Cs
1021 ClFO3 Perchloryl fluoride 1A1Cs
1022 SO2Cl2 Sulfuryl chloride 1A1C2v
1023 F3NO Nitrogen trifluoride oxide 1A1C3v
1024 F3PO Phosphoryl fluoride 1A1C3v
1025 Cl3PO Phosphoryl chloride 1A1C3v
1026 CF4 Carbon tetrafluoride 1A1Td
1027 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1028 SiF4 Silicon tetrafluoride 1A1Td
1029 CF2Cl2 difluorodichloromethane 1A1C2v
1030 CFCl3 Trichloromonofluoromethane 1A1C3v
1031 CF3Br Bromotrifluoromethane 1A1C3v
1032 GeF4 Germanium tetrafluoride 1A1Td
1033 CCl4 Carbon tetrachloride 1A1Td
1034 SiCl4 Silane, tetrachloro- 1A1Td
1035 CBrCl2F bromodichlorofluoromethane   
1036 CBr2ClF dibromochlorofluoromethane   
1037 CBr2Cl2 dibromodichloromethane 1A1C2v
1038 CFBr3 fluorotribromomethane 1A1C3v
1039 CBr3Cl tribromochloromethane 1A1C3v
1040 CBr4 Carbon tetrabromide 1A1Td
1041 SiBr4 Silicon tetrabromide 1A1Td
1042 GeBr4 Germanium tetrabromide   
1043 ClOF3 Chlorine trifluoride oxide 1A'Cs
1044 SF4 Sulfur tetrafluoride 1A1C2v
1045 SeF4 Selenium tetrafluoride   
1046 SCl4 Sulfur tetrachloride   
1047 CHClCCl2 Trichloroethylene 1A'Cs
1048 HSO3F Fluorosulfonic acid 1AC1
1049 CH2ClCCCl 1,3-dichloropropyne   
1050 CHCl2CCH 3,3-dichloropropyne   
1051 CHCl2CHO dichloroacetaldehyde   
1052 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1053 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1054 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1055 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1056 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1057 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1058 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1059 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1060 CH2FCH2CH2F 1,3-difluoropropane   
1061 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1062 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1063 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1064 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1065 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1066 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1067 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1068 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1069 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1070 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1071 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1072 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1073 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1074 C2H2N2O Furazan   
1075 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1076 NH3BF3 Amminetrifluoroboron 1A1C3v
1077 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1078 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1079 C6H5 phenyl 2A1C2v
1080 C6H6 Prismane   
1081 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1082 C6H6 2,4-Hexadiyne 1A1'D3h
1083 C6H6 Benzene 1A1gD6h
1084 C6H6 Benzvalene 1A1C2v
1085 C6H6 Dewar Benzene   
1086 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1087 C6H7+ benzene, protonated 1A1C2v
1088 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1089 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1090 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1091 C6H8 1,4-Cyclohexadiene 1AgC2v
1092 C6H8 3-Methylenecyclopentene 1AC1
1093 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1094 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1095 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1096 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1097 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1098 C6H10 1,4-Hexadiene, (E)- 1AC1
1099 C6H10 1,4-Hexadiene, (Z)- 1AC1
1100 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1101 C6H10 1-Hexyne 1A'Cs
1102 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1103 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1104 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1105 C6H10 2-Hexyne 1A'C1
1106 C6H10 3-Hexyne 1A1C2v
1107 C6H10 cyclohexene 1AC2
1108 C6H10 Cyclopentene, 1-methyl- 1AC1
1109 C6H10 Cyclopentene, 3-methyl- 1AC1
1110 C6H10 Cyclopentene, 4-methyl- 1AC1
1111 C6H12 (E)-3-methylpent-2-ene 1AC1
1112 C6H12 (Z)-3-methylpent-2-ene 1AC1
1113 C6H12 Cyclohexane 1A1gChair
1114 C6H12 Cyclopentane, methyl- 1AC1
1115 C6H12 Ethylcyclobutane 1AC1
1116 C6H14 Butane, 2,2-dimethyl- 1A'C1
1117 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1118 C6H14 Hexane 1AgC2h
1119 C6H14 Pentane, 2-methyl- 1AC1
1120 C6H14 Pentane, 3-methyl- 1A'Cs
1121 C4N2 2-Butynedinitrile 1ΣgD∞h
1122 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1123 C3H3N3 1,3,5-Triazine 1A1'D3h
1124 CH3N5 5-Aminotetrazole 1AC1
1125 C4H4N2 1,3-Diazine 1A1C2v
1126 C4H4N2 Pyrazine 1AgD2h
1127 C4H4N2 Pyridazine 1A1C2v
1128 C4H4N2 Succinonitrile 1AgC2h
1129 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1130 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1131 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1132 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1133 C5H5N Pyridine 1A1C2v
1134 C5H6N+ Pyridinium 1A1C2v
1135 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1136 C5H7N (E)-2-Pentenenitrile 1A'Cs
1137 C5H7N (E)-3-Pentenenitrile 1AC1
1138 C5H7N (Z)-2-Pentenenitrile 1AC1
1139 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1140 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1141 C5H9N Butanenitrile, 2-methyl- 1AC1
1142 C5H9N Pentanenitrile 1A'Cs
1143 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1144 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1145 C5H11N Cyclopentanamine 1A'Cs
1146 C5H11N Piperidine 1A'NH equatorial
1147 C5H11N Piperidine 1A'NH axial
1148 C4H12N2 1,2-Butanediamine 1AC1
1149 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1150 MgSO4 Magnesium Sulfate 1A1C2v
1151 N2O4 Dinitrogen tetroxide 1AgD2d
1152 C3H2O3 vinylene carbonate   
1153 C2H2O4 Oxalic Acid 1AgC2h
1154 C2H3NO3 Oxamic acid 1A'H out
1155 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1156 C2H4N2O2 Oxalamide 1AgC2h
1157 C2H4N2S2 Ethanedithioamide 1AGC2h
1158 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1159 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1160 C2H4O4 Formic acid dimer 1AGC2h
1161 C4H5NO 3-Methylisoxazole 1AC1
1162 C4H5NO Isoxazole, 5-methyl- 1AC1
1163 C4H5NS 4-Methylthiazole 1AC1
1164 C5H6O 2H-Pyran   
1165 C5H6O Pentadienal   
1166 C5H6S Thiophene, 2-methyl- 1A'Cs
1167 C5H6S Thiophene, 3-methyl- 1A'Cs
1168 C4H6O2 γ–Butyrolactone 1AC1
1169 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1170 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1171 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1172 CH6N4S Carbonothioic dihydrazide 1AC2
1173 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1174 C2H6N2O2 Dimethylnitroamine 1AC1
1175 C3H6O3 1,3,5-Trioxane 1A1C1
1176 C3H6S3 1,3,5-Trithiane 1A1C3v
1177 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1178 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1179 C4H7NO 2-Pyrrolidinone 1AC1
1180 C4H7NO Methacrylamide 1AC1
1181 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1182 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1183 CH3CH(NH2)COOH Alanine 1AC1
1184 CH3NHCH2COOH Sarcosine 1AC1
1185 NH2CH2CH2COOH β–alanine 1AC1
1186 NH2COOC2H5 Urethane 1AC1
1187 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1188 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1189 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1190 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1191 NH2CONHC2H5 Urea, ethyl- 1AC1
1192 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1193 C4H8O2 1,4-Dioxane 1AgC2h
1194 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1195 C4H8O2 Ethyl acetate 1A'Cs
1196 C4H8OS s-Ethyl thioacetate 1AC1
1197 C3H8O3 1,2,3-Propanetriol 1AC1
1198 C3H8O2S (Methylsulfonyl)ethane 1AC1
1199 C4H9NO Butanamide 1AC1
1200 C4H9NO Propanamide, 2-methyl- 1AC1
1201 C5H10O 2-Butanone, 3-methyl- 1AC1
1202 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1203 C5H10O 2-Pentanone 1AC1
1204 C5H10O 3-Pentanone 1A1C2v
1205 C5H10O Cyclopentanol 1AC1
1206 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1207 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1208 C5H10S 3-Ethylthio-1-propene 1A'C1
1209 C5H10S Cyclopentanethiol 1AC1
1210 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1211 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1212 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1213 C4H10O2 1,3-Butanediol 1AC1
1214 C4H10O2 1,4-Butanediol 1AgC2h
1215 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1216 C4H10OS Diethyl sulfoxide 1AC1
1217 C4H10S2 1,4-Butanedithiol 1AgC2h
1218 C4H11NO Diethylhydroxylamine 1A'Cs
1219 C5H12O 1-Butanol, 2-methyl- 1AC1
1220 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1221 C5H12O 1-Pentanol 1A'Cs
1222 C5H12O 2-Butanol, 3-methyl- 1AC1
1223 C5H12O 2-Pentanol 1AC1
1224 C5H12O 3-Pentanol 1AC1
1225 C5H12O Butane, 1-methoxy- 1A'Cs
1226 C5H12O Propane, 1-ethoxy- 1A'Cs
1227 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1228 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1229 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1230 C5H12S 1-Pentanethiol 1A'C1
1231 C5H12S 1-Propanethiol, 2,2-dimethyl-   
1232 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1233 C5H12S Butane, 1-(methylthio)- 1A'Cs
1234 C5H12S Ethyl propyl sulfide 1A'Cs
1235 C5H12S Propane, 2-(ethylthio)- 1A'C1
1236 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1237 C4F2 difluorobutadiyne   
1238 ClCOClCO Oxalyl chloride 1AGC2h
1239 CF3CN Acetonitrile, trifluoro- 1A1C3v
1240 B2F4 Diboron tetrafluoride 1A1D2d
1241 B2Cl4 Diboron tetrachloride 1A1D2
1242 C2F4 Tetrafluoroethylene 1AgD2h
1243 C2ClF3 Ethene, chlorotrifluoro-   
1244 CF2CCl2 difluorodichloroethylene 1A1C2v
1245 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1246 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1247 C2Cl4 Tetrachloroethylene 1AgD2h
1248 C2Br4 tetrabromoethene   
1249 SiF5- silicon pentafluoride anion   
1250 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1251 PF5 Phosphorus pentafluoride 1A1'D3h
1252 PCl5 Phosphorus pentachloride 1A1'C4v
1253 SF5+ pentafluoro sulfur cation 1A1'D3h
1254 BrF5 bromine pentafluoride 1A1C4v
1255 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1256 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1257 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1258 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1259 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1260 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1261 C4H3ClO Furan, 2-chloro 1A'Cs
1262 C4H3ClO Furan,3-chloro 1A'Cs
1263 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1264 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
1265 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
1266 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1267 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1268 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1269 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1270 C5H11Cl Pentane, 1-chloro- 1A'Cs
1271 C4H8O2 Butanoic acid 1AC1
1272 C7H7 cycloheptatrienyl radical 2A2C2v
1273 C7H7+ cycloheptatrienyl cation 1A1'D7h
1274 C6H5CH3 toluene 1A'Cs
1275 CH(CN)3 tricyanomethane   
1276 HN=C=C(CN)2 Dicyanoketenimine   
1277 C6H5NH2 aniline 1A'Cs
1278 C5H4O2 furfural 1A'OCCO cis
1279 C5H4O2 furfural 1A'OCCO trans
1280 C6H5OH phenol 1A'Cs
1281 C7H10 Norbornene   
1282 C6H12O Oxepane   
1283 F2CCCF2 tetrafluoroallene   
1284 CF3COO- trifluoro acetate anion 1A'Cs
1285 CF3COF trifluoroacetyl fluoride 1A'Cs
1286 PF6 Hexafluorophosphate neutral 2B2C2v
1287 SF6 Sulfur Hexafluoride 1A1GOh
1288 CF3CHF2 pentafluoroethane 1A'Cs
1289 C6H5F Fluorobenzene 1A1C2v
1290 C6H5Cl chlorobenzene 1A1C2v
1291 C6H5CHCH2 Styrene 1A'Cs
1292 C8H8 cubane 1A1GOh
1293 C8H8 cyclooctatetraene 1A1D2d
1294 C6H5CH2CH3 Ethylbenzene 1A'Cs
1295 S4N4 Tetrasulfur tetranitride   
1296 S8 Octasulfur 1A1D4d
1297 C6H5CHO benzaldehyde 1A'Cs
1298 C2F6 hexafluoroethane 1A1gD3d
1299 C2Cl6 hexachloroethane 1A1gD3d
1300 C6H4F2 1,4-difluorobenzene 1AgD2h
1301 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1302 C6H4Cl2 1,4-dichlorobenzene   
1303 C6H5NO nitrosobenzene 1A'Cs
1304 C6H5NO2 Nitrobenzene 1A1C2v
1305 C3F6 hexafluoropropene   
1306 C8H18O 1-Octanol   
1307 C10H8 naphthalene 1AgD2h
1308 C10H10 bullvalene   
1309 C10H16 adamantane 1A1Td
1310 B12H12-- Dodecahydrododecaborate(2-)   
1311 S2F10 disulphur decafluoride   
1312 C13H10 Fluorene   
1313 C14H14 Bibenzyl 1AC2
1314 C6H5COC6H5 benzophenone 1AC2
1315 C19H16 Triphenylmethane 1AC3

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 H3+ hydrogen trimer cation h3+  
5 He- Helium atom anion he-  
6 HeH Helium hydride heh  
7 Na- Sodium atom anion na-  
8 K Potassium atom k  
9 K- Potassium atom anion k-  
10 K+ Potassium atom cation k+  
11 Cu Copper atom cu  
12 Cu- Copper atom anion cu-  
13 Cu+ Copper atom cation cu+  
14 LiH- lithium hydride anion lih-  
15 NaH- sodium hydride anion nah-  
16 NaH+ sodium hydride cation nah+  
17 KH Potassium hydride kh  
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 ca  
23 Ca- Calcium atom anion ca-  
24 Ca+ Calcium atom cation ca+  
25 Zn Zinc atom zn  
26 Zn- Zinc atom anion zn-  
27 Zn+ Zinc atom cation zn+  
28 BeH- berylium monohydride anion beh-  
29 BeH+ beryllium monohydride cation beh+  
30 MgH- magnesium monohydride anion mgh-  
31 MgH+ magnesium monohydride cation mgh+  
32 CaH Calcium monohydride cah  
33 CaH+ Calcium monohydride cation cah+  
34 TiH Titanium monohydride tih  
35 ZnH Zinc monohydride znh  
36 CaH2 Calcium Hydride cah2  
37 ZnH2 Zinc hydride znh2  
38 B- Boron atom anion b-  
39 Sc Scandium atom sc  
40 Sc+ Scandium cation sc+  
41 BH- boron monohydride anion bh-  
42 BH+ boron monohydride cation bh+  
43 AlH- aluminum monohydride anion alh-  
44 AlH+ aluminum monohydride cation alh+  
45 ScH Scandium monohydride sch  
46 BH2- boron dihydride anion bh2-  
47 BH2+ Boron dihydride cation bh2+  
48 AlH2- aluminum dihydride anion alh2-  
49 AlH2+ aluminum dihydride cation alh2+  
50 BH3- boron trihydride anion bh3-  
51 AlH3+ aluminum trihydride cation alh3+  
52 GaH3 Gallium trihydride gah3  
53 AlH4- Aluminum tetrahydride anion alh4-  
54 C- Carbon atom anion c-  
55 Ti Titanium atom ti  
56 Ti- Titanium atom anion ti-  
57 Ti+ Titanium atom cation ti+  
58 Sn Tin atom sn  
59 Sn+ Tin cation sn+  
60 CH- methylidyne anion ch-  
61 CH+ Methylidyne cation ch+  
62 SiH- silicon monohydride anion sih-  
63 SiH2- silicon dihydride anion sih2-  
64 SiH2+ silicon dihydride cation sih2+  
65 GeH2- germylene anion geh2-  
66 CH3- methyl anion ch3-  
67 CH3+ methyl cation ch3+  
68 SiH3- Silyl anion sih3-  
69 CD4 methane-d4 cd4  
70 CH2D2 methane-d2 ch2d2  
71 CH3D methane-d ch3d  
72 CH4+ Methane cation ch4+  
73 CHD3 methane-d3 chd3  
74 SiH4+ Silane cation sih4+  
75 SnH4 Stannane snh4  
76 N- Nitrogen atom anion n-  
77 P- Phosphorus atom anion p-  
78 P+ Phosphorus atom cation p+  
79 V Vanadium atom v  
80 Sb Antimony atom sb  
81 NH- Imidogen anion nh-  
82 NH+ imidogen cation nh+  
83 PH- phosphorus monohydride anion ph-  
84 PH+ phosphorus monohydride cation ph+  
85 AsH+ Arsenic monohydride cation ash+  
86 SbH Antimony monohydride sbh  
87 NH2- amino anion nh2-  
88 PH2- Phosphino anion ph2-  
89 PH2+ Phosphino cation ph2+  
90 AsH2 Arsenic dihydride ash2  
91 AsH2+ Arsenic dihydride cation ash2+  
92 NH3+ ammonia cation nh3+  
93 SbH3 Stibine sbh3  
94 O- Oxygen atom anion o-  
95 Cr Chromium atom cr  
96 Te Tellurium atom te  
97 Te+ Tellurium atom cation te+  
98 TeH Telluryl radical teh  
99 H2S- Hydrogen sulfide anion h2s-  
100 H2Te Hydrogen Telluride h2te  
101 Mn Manganese atom mn  
102 I Iodine atom iodine  
103 I- Iodine atom anion iodine-  
104 I+ Iodine atom cation iodine+  
105 HI Hydrogen iodide hi  
106 HI+ Hydrogen iodide cation hi+  
107 H2F+ dihydrogen fluoride cation h2f+  
108 H2I+ Iodonium h2i+  
109 Ne- Neon atom anion ne-  
110 Ar- Argon atom anion ar-  
111 Ar+ Argon atom cation ar+  
112 Fe Iron atom fe  
113 Xe Xenon atom xe  
114 NeH neon hydrogen neh  
115 NeH+ neon hydrogen cation neh+  
116 XeH+ Xenon, protonated xeh+  
117 Co Cobalt atom cobalt  
118 Ni Nickel atom ni  
119 Li2- lithium diatomic anion li2-  
120 Li2+ lithium diatomic cation li2+  
121 NaLi- lithium sodium anion lina-  
122 NaLi+ lithium sodium cation lina+  
123 LiK Lithium Potassium lik  
124 NaK Sodium Potassium nak  
125 NaK+ Sodium Potassium diatomic cation nak+  
126 K2 Potassium diatomic k2  
127 Cu2 Copper diatomic cu2  
128 LiBe Lithium Beryllium libe  
129 LiMg Lithium magnesium limg  
130 NaBe Sodium Beryllium nabe  
131 NaMg Sodium Magnesium namg  
132 Be2 Beryllium diatomic be2  
133 Be2- Beryllium diatomic anion be2-  
134 Be2+ Beryllium diatomic cation be2+  
135 Mg2- magnesium diatomic anion mg2-  
136 Mg2+ magnesium diatomic cation mg2+  
137 Ca2 Calcium diatomic ca2  
138 LiB Lithium boride lib  
139 BeB Beryllium monoboride beb  
140 B2 Boron diatomic b2  
141 B2- Boron diatomic anion b2-  
142 B2+ Boron diatomic cation b2+  
143 Al2- aluminum diatomic anion al2-  
144 Al2+ aluminum diatomic cation al2+  
145 Ga2 Gallium diatomic ga2  
146 LiBH4 Lithium borohydride libh4  
147 Al2H6 dialane al2h6  
148 Ga2H6 digallane ga2h6  
149 LiC Lithium Carbide lic  
150 BeC Beryllium Carbide bec  
151 CaC Calcium monocarbide cac  
152 BC boron monocarbide bc  
153 BC- boron monocarbide anion bc-  
154 BC+ boron monocarbide cation bc+  
155 C2- carbon diatomic anion c2-  
156 C2+ carbon diatomic cation c2+  
157 SiC silicon monocarbide sic  
158 SiC- silicon monocarbide anion sic-  
159 SiC+ silicon monocarbide cation sic+  
160 Si2- silcon diatomic anion si2-  
161 Si2+ silcon diatomic cation si2+  
162 Ge2 Germanium diatomic ge2  
163 C2H+ Ethynyl cation c2h+  
164 ZnCH2 Zinc methylene znch2  
165 CCH2 vinylidene vinylidene  
166 CuCH3 monomethyl copper cuch3  
167 ZnCH3 Zinc monomethyl znch3  
168 C2H4- Ethylene anion c2h4-  
169 CH3CH methylmethylene ch3ch  
170 CH2SiH2 silaethylene ch2sih2  
171 C2H5- Ethyl anion c2h5-  
172 C2H5+ Ethyl cation c2h5+  
173 C2H6+ ethane cation c2h6+  
174 GeH3CH3 methyl germane geh3ch3  
175 C2H7+ Ethane, protonated c2h7+  
176 LiN+ Lithium Nitride cation lin+  
177 BeN Beryllium mononitride ben  
178 BeN- Beryllium mononitride anion ben-  
179 BeN+ Beryllium mononitride cation ben+  
180 BN- boron nitride anion bn-  
181 AlN- aluminum mononitride anion aln-  
182 AlN+ aluminum mononitride cation aln+  
183 AlP Aluminum monophosphide alp  
184 GaN Gallium mononitride gan  
185 BN boron nitride bn  
186 BN+ boron nitride cation bn+  
187 AlN Aluminum nitride aln  
188 CN- cyanide anion cn-  
189 CN+ Cyano cation cn+  
190 CP- carbon monophosphide anion cp-  
191 CP+ carbon monophosphide cation cp+  
192 SiN- silicon mononitride anion sin-  
193 SiN+ silicon mononitride cation sin+  
194 SiP- Silicon monophosphide anion sip-  
195 SiP+ Silicon monophosphide cation sip+  
196 TiN Titanium mononitride tin  
197 N2+ diatomic nitrogen cation n2+  
198 PN- phosphorus nitride anion pn-  
199 PN+ phosphorus nitride cation pn+  
200 P2- phosphorus diatomic anion p2-  
201 P2+ phosphorus diatomic cation p2+  
202 AsN Arsenic mononitride asn  
203 AsP Arsenic monophosphide asp  
204 SbN Antimony nitride sbn  
205 As2 Arsenic diatomic as2  
206 HNB hydrogen nitrogen boron hnb  
207 HNC hydrogen isocyanide hnc  
208 HCN- Hydrogen cyanide anion hcn-  
209 NNH Dinitrogen monohydride nnh  
210 HPO+ Hydrogen phosphorus oxide cation hpo+  
211 CNH2 Aminomethylidyne radical cnh2  
212 CNH2+ N-protonated hydrogen isocyanide cnh2+  
213 H2CN Dihydrogen cyanide radical h2cn  
214 H2CN+ hydrocyanonium cation h2cn+  
215 HCNH methyleneazane hcnh  
216 HCNH+ N-protonated HCN hcnh+  
217 N2H2 (E)-diazene n2h2  
218 N2H2 (Z)-Diazene n2h2z  
219 CH2PH Phosphaethene ch3p  
220 N2H4+ hydrazine cation n2h4+  
221 CH3NH2+ methyl amine cation ch3nh2+  
222 CH3NH3+ protonated methylamine ch3nh3+  
223 NH3NH3 Ammonia Dimer nh3nh3  
224 LiO- lithium oxide anion lio-  
225 LiO+ lithium oxide cation lio+  
226 LiS Lithium monosulfide lis  
227 LiS+ Lithium sulfide cation lis+  
228 NaO- sodium oxide anion nao-  
229 NaO+ sodium oxide cation nao+  
230 KO Potassium monoxide ko  
231 KO+ Potassium monoxide cation ko+  
232 NaS Sodium sulfide nas  
233 CuO Copper Monoxide cuo  
234 BeO- Beryllium monoxide anion beo-  
235 BeO+ Beryllium monoxide cation beo+  
236 MgO- magnesium oxide anion mgo-  
237 MgO+ magnesium oxide cation mgo+  
238 CaO Calcium monoxide cao  
239 MgS- magnesium sulfide anion mgs-  
240 MgS+ magnesium sulfide cation mgs+  
241 CaS Calcium sulfide cas  
242 ZnO zinc monoxide zno  
243 ZnS Zinc sulfide zns  
244 BeS- Beryllium monosulfide anion bes-  
245 BeS+ Beryllium monosulfide cation bes+  
246 BO- boron monoxide anion bo-  
247 AlO- Aluminum monoxide anion alo-  
248 AlO+ aluminum monoxide cation alo+  
249 BS- boron monosulfide anion bs-  
250 BS+ boron monosulfide cation bs+  
251 AlS- aluminum monosulfide anion als-  
252 AlS+ aluminum monosulfide cation als+  
253 ScO Scandium monoxide sco  
254 BO+ boron monoxide cation bo+  
255 CS- carbon monosulfide anion cs-  
256 CS+ carbon monosulfide cation cs+  
257 SiO- silicon monoxide anion sio-  
258 SiO+ silicon monoxide cation sio+  
259 SiS- silicon monosulfide anion sis-  
260 SiS+ silicon monosulfide cation sis+  
261 TiO Titanium monoxide tio  
262 CSe- Carbon monoselenide anion cse-  
263 CSe+ Carbon monoselenide cation cse+  
264 NS- nitrogen sulfide anion ns-  
265 NS+ nitrogen sulfide cation ns+  
266 PO- phosphorus monoxide anion po-  
267 PO+ phosphorus monoxide cation po+  
268 PS- phosphorus monosulfide anion ps-  
269 PS+ phosphorus monosulfide cation ps+  
270 VO Vanadium monoxide vo  
271 AsO Arsenic monoxide aso  
272 O2+ diatomic oxygen cation o2+  
273 SO- sulfur monoxide anion so-  
274 S2- sulfur diatomic anion s2-  
275 S2+ sulfur diatomic cation s2+  
276 SeO- selenium monoxide anion seo-  
277 SeO+ selenium monoxide cation seo+  
278 SeS- selenium monosulfide anion ses-  
279 SeS+ selenium monosulfide cation ses+  
280 TeO Tellurium monoxide teo  
281 Se2- selenium diatomic anion se2-  
282 Se2+ selenium diatomic cation se2+  
283 Te2 Tellurium diatomic te2  
284 KOH Potassium hydroxide koh  
285 CaOH Calcium monohydroxide caoh  
286 HCS Thioformyl radical hcs  
287 HCS- Thioformyl anion hcs-  
288 HCS+ Thioformyl cation hcs+  
289 HNO- Nitrosyl hydride anion hno-  
290 HNS Sulfur imide hns  
291 HNS- Sulfur imide anion hns-  
292 HO2- Hydroperoxy anion ho2-  
293 HS2 Thiosulfeno radical hs2  
294 HOCH hydroxycarbene hoch  
295 H2O2+ Hydrogen peroxide cation h2o2+  
296 NH3O Ammonia Oxide nh3o  
297 H2POH Phosphinous acid h2poh  
298 H3PO Phosphine oxide h3po  
299 H3O2+ hydrogen peroxide, protonated h3o2+  
300 CH3OH- Methyl alcohol anion ch3oh-  
301 CH3SeH Methane selenol ch3seh  
302 CH3OH2+ Methanol, protonated ch3oh2+  
303 H2ONH3 Water Ammonia Dimer h2onh3  
304 LiCl- lithium chloride anion licl-  
305 LiCl+ lithium chloride cation licl+  
306 NaF- sodium fluoride anion naf-  
307 KF Potassium Fluoride kf  
308 NaCl- sodium chloride anion nacl-  
309 NaCl+ sodium chloride cation nacl+  
310 KCl Potassium Chloride kcl  
311 CuF Copper monofluoride cuf  
312 LiBr- lithium bromide anion libr-  
313 LiBr+ lithium bromide cation libr+  
314 CuCl Copper monochloride cucl  
315 NaBr Sodium Bromide nabr  
316 NaBr- sodium bromide anion nabr-  
317 NaBr+ sodium bromide cation nabr+  
318 KBr Potassium Bromide kbr  
319 LiI Lithium Iodide lii  
320 NaI Sodium Iodide nai  
321 KI Potassium Iodide ki  
322 LiF- lithium fluoride anion lif-  
323 BeF- Beryllium monofluoride anion bef-  
324 BeF+ Beryllium monofluoride cation bef+  
325 MgF- magnesium fluoride anion mgf-  
326 MgF+ magnesium fluoride cation mgf+  
327 CaF Calcium monofluoride caf  
328 MgCl- magnesium monochloride anion mgcl-  
329 MgCl+ magnesium monochloride cation mgcl+  
330 CaCl calcium monochloride cacl  
331 ZnF- Zinc monofluoride anion znf-  
332 ZnF+ Zinc monofluoride cation znf+  
333 ZnCl Zinc monochloride zncl  
334 CaBr Calcium monobromide cabr  
335 BeCl- beryllium monochloride anion becl-  
336 BeCl+ beryllium monochloride cation becl+  
337 BF- Boron monofluoride anion bf-  
338 BF+ Boron monofluoride cation bf+  
339 AlF- Aluminum monofluoride anion alf-  
340 AlF+ Aluminum monofluoride cation alf+  
341 BCl- boron monochloride anion bcl-  
342 BCl+ boron monochloride cation bcl+  
343 AlCl Aluminum monochloride alcl  
344 AlCl- aluminum monochloride anion alcl-  
345 AlCl+ aluminum monochloride cation alcl+  
346 ScF Scandium monofluoride scf  
347 BBr Boron monobromide bbr  
348 AlI Aluminum monoiodide ali  
349 CF- carbon monofluoride anion cf-  
350 CF+ carbon monofluoride cation cf+  
351 CCl- carbon monochloride anion ccl-  
352 CCl+ carbon monochloride cation ccl+  
353 SiF- silicon monofluoride anion sif-  
354 SiCl- silicon monochloride anion sicl-  
355 SiCl+ silicon monochloride cation sicl+  
356 NF- nitrogen monofluorine anion nf-  
357 NF+ nitrogen monofluoirde cation nf+  
358 NCl- nitrogen monochloride anion ncl-  
359 NCl+ nitrogen monochloride cation ncl+  
360 PF- phosphorus monofluoride anion pf-  
361 PF+ phosphorus monofluoride cation pf+  
362 PCl- phosphorus monochloride anion pcl-  
363 PCl+ phosphorus monochloride cation pcl+  
364 AsF Arsenic monofluoride asf  
365 NBr nitrogen monobromide nbr  
366 SbF Antimony monofluoride sbf  
367 SbCl Antimony monochloride sbcl  
368 FO- flourine oxide anion fo-  
369 FO+ fluorine monoxide cation fo+  
370 ClO- chlorine monoxide anion clo-  
371 SF- sulfur monofluoride anion sf-  
372 SCl- sulfur monochloride anion scl-  
373 BrO- Bromine monoxide anion bro-  
374 SeF Selenium monofluoride sef  
375 IO Iodine monoxide io  
376 ClF- clorine monofluoride anion clf-  
377 Cl2- chlorine diatomic anion cl2-  
378 BrF- bromine fluoride anion brf-  
379 BrF+ bromine fluoride cation brf+  
380 BrCl- bromine chloride anion brcl-  
381 BrCl+ bromine chloride cation brcl+  
382 IF Iodine monofluoride if  
383 ICl Iodine monochloride icl  
384 IBr Iodine monobromide ibr  
385 I2 Iodine diatomic i2  
386 I2+ Iodine diatomic cation i2+  
387 HCCl Chloromethylene hccl  
388 CHBr bromomethylene chbr  
389 HOBr Hypobromous acid hobr  
390 HOBr+ Hypobromous acid cation hobr+  
391 HOI Hypoiodous acid hoi  
392 FHF Hydrogen difluoride fhf  
393 FHF- Hydrogen difluoride anion fhf-  
394 NH2F monofluoroamine nh2f  
395 H2F2 Hydrogen fluoride dimer h2f2  
396 CD3F methylfluoride-d3 cd3f  
397 CD3Cl methyl chloride d3 cd3cl  
398 CH3I methyl iodide ch3i  
399 SiH3I Silyl Iodide sih3i  
400 Ne2 Neon diatomic ne2  
401 Ne2+ Neon diatomic cation ne2+  
402 Li3 Lithium trimer li3  
403 Li3+ Lithium trimer cation li3+  
404 C3+ carbon trimer cation c3+  
405 C3H3 cyclopropenyl radical cpr  
406 C3H3- Propargyl anion c3h3-  
407 C3H3+ cyclopropenyl cation cpr+  
408 C3H3+ Propargyl cation c3h3+  
409 C3H5+ Allyl cation allyl+  
410 CH3CHCH 1-propenyl radical ch3chch  
411 Zn(CH3)2 dimethyl zinc dmz  
412 SiH2(CH3)2 dimethylsilane dms  
413 NaCN Sodium Cyanide nacn  
414 KCN Potassium cyanide kcn  
415 CuCN Copper cyanide cucn  
416 CN2 3H-Diazirin-3-ylidene cn2  
417 NCN Cyanoimidogen ncn  
418 N3- azide anion n3-  
419 HCCN cyanomethylene hccn  
420 HCNN diazomethyl radical hcnn  
421 CH2N2 diazirine ch2n2  
422 CH2NN diazomethane ch2nn  
423 NH2CN cyanamide cyanamide  
424 CH3CN+ Acetonitrile cation ch3cn+  
425 CH3NC methyl isocyanide ch3nc  
426 CH2CHNH vinylazine ch2chnh  
427 CH3CHN methylmethaniminyl radical ch3chn  
428 NHCHNH2 aminomethanimine cn2h4  
429 CH2CHNH2 aminoethene aminoethene  
430 CH2NCH3 N-methylmethanimine nmm  
431 CH3CHNH ethanimine ethanimine  
432 NH2BHNH2 diaminoborane nh2bhnh2  
433 NH2CH2NH2 diaminomethane nh2ch2nh2  
434 NH2CH2NH3+ diaminoethane, protonated pdam  
435 Li2O+ dilithium oxide cation li2o+  
436 Li2S dilithium sulfide li2s  
437 CCO Dicarbon monoxide cco  
438 CNO- fulminate cno-  
439 NCO- cyanate nco-  
440 SCN thiocyanato radical scn  
441 SCN- thiocyanide anion scn-  
442 BO2- Boron dioxide anion bo2-  
443 BO2+ Boron dioxide cation bo2+  
444 N2O+ Nitrous oxide cation n2o+  
445 NNS Nitrogen sulfide nns  
446 PPO Phosphorus oxide phosphide ppo  
447 CO2- Carbon dioxide anion co2-  
448 CO2+ Carbon dioxide cation co2+  
449 OCS+ Carbonyl sulfide cation cos+  
450 CS2- Carbon disulfide anion cs2-  
451 CS2+ Carbon disulfide cation cs2+  
452 TiO2 Titanium dioxide tio2  
453 SiS2 Silicon disulfide sis2  
454 GeS2 Germanium disulfide ges2  
455 CSe2 Carbon diselenide cse2  
456 SCTe Carbon sulfide Telluride scte  
457 NO2- Nitrogen dioxide anion no2-  
458 PO2- Phosphorus dioxide anion po2-  
459 PO2+ Phosphorus dioxide cation po2+  
460 AsO2 Aresenic dioxide aso2  
461 O3- Ozone anion o3-  
462 O3+ Ozone cation o3+  
463 SO2- Sulfur dioxide anion so2-  
464 SO2+ Sulfur dioxide cation so2+  
465 S3- Sulfur trimer anion s3-  
466 S3+ Sulfur trimer cation s3+  
467 TeO2 Tellurium Dioxide teo2  
468 CS2H+ Carbon disulfide, protonated cs2h+  
469 HOCN cyanic acid hocn  
470 HCO2- formate anion hco2-  
471 HNNO nitrosoazane hnno  
472 HCOO formate neutral radical hcoo  
473 HOCO+ Hydrocarboxyl cation hoco+  
474 HNO2+ nitrous acid cation hno2+  
475 CH2CO+ Ketene cation ch2co+  
476 HCCOH ethynol hccoh  
477 Mg(OH)2 Magnesium dihydroxide h2mgo2  
478 CH2O2 Dioxirane diox  
479 H2O3 Hydrogen trioxide h2o3  
480 HSSSH trisulfane hsssh  
481 NaOCH3 Sodium methoxide naoch3  
482 CH2CHO Vinyloxy radical ch2cho  
483 CH3CO- Acetyl anion ch3co-  
484 CH3CO+ acetyl cation ch3co+  
485 CH2OOH CH2OOH radical ch2ooh  
486 CH3OO methylperoxy radical ch3oo  
487 CH3OO- methylperoxy anion ch3oo-  
488 CH3OO+ methylperoxy cation ch3oo+  
489 CH2CHOH ethenol ch2choh  
490 H2CONH2+ protonated formamide h2conh2+  
491 NH3CHO+ Formamide, N-Protonated nh3cho+  
492 CH2(OH)2 methanediol ch2o2h2  
493 H2OH2CO water formaldehyde dimer h2oh2co  
494 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
495 CH3CH2O Ethoxy radical ethoxy  
496 CH3OCH2 methoxymethyl radical ch3och2  
497 CH3OHH2O methanol water dimer ch3ohh2o  
498 H2OCH3OH water methanol dimer h2och3oh  
499 ZnF2 Zinc difluoride znf2  
500 FCN Cyanogen fluoride fcn  
501 ICN Cyanogen iodide icn  
502 BeF2 Beryllium fluoride bef2  
503 MgF2 Magnesium fluoride mgf2  
504 BeCl2 Beryllium chloride becl2  
505 CaCl2 Calcium Chloride cacl2  
506 ZnCl2 Zinc dichloride zncl2  
507 CaBr2 Calcium dibromide cabr2  
508 CaF2 Calcium difluoride caf2  
509 FCO Carbonyl fluoride fco  
510 FCO+ Carbonyl fluoride cation fco+  
511 ClCO carbonyl monochloride clco  
512 BrNO Nitrosyl bromide brno  
513 INO Nitrosyl iodide ino  
514 CF2- Difluoromethylene anion cf2-  
515 CF2+ Difluoromethylene cation cf2+  
516 CCl2- dichloromethylene anion ccl2-  
517 CCl2+ dichloromethylene cation ccl2+  
518 GeF2 Germanium difluoride gef2  
519 ClOO+ chloroperoxy cation cloo+  
520 OClO+ Chlorine dioxide cation oclo+  
521 OBrO Bromine dioxide radical obro  
522 NF2+ Difluoroamino cation nf2+  
523 SF2- sulfur difluoride anion sf2-  
524 SF2+ sulfur difluoride cation sf2+  
525 SCl2 Sulfur dichloride scl2  
526 BrOCl Bromine hypochlorite brocl  
527 BrOBr Bromine oxide brobr  
528 F3- trifluoride anion f3-  
529 Cl3- trichloride anion cl3-  
530 I3- triiodide i3-  
531 HCCF+ fluoroacetylene cation hccf+  
532 HCCCl Chloroacetylene hcccl  
533 HFCO formyl fluoride hfco  
534 HFCO+ formyl fluoride cation hfco+  
535 COHCl Formyl chloride cohcl  
536 COHBr Formyl bromide cohbr  
537 HOClO Chlorous acid hoclo  
538 CH2FCl fluorochloromethane ch2fcl  
539 CH2FI fluoroiodomethane ch2fi  
540 CH2ClI chloroiodomethane ch2cli  
541 CH2BrI bromoiodomethane ch2bri  
542 CH2I2 Diiodomethane ch2i2  
543 CH2CHF+ fluoroethene cation ch2chf+  
544 C2H3Br vinyl bromide c2h3br  
545 C2H3I Vinyl iodide c2h3i  
546 CH3OCl methyl hypochlorite ch3ocl  
547 C2H5F fluoroethane c2h5f  
548 CH3SiFH2 fluoromethylsilane ch3sifh2  
549 C2H5I Ethyl iodide c2h5i  
550 KrF2 Krypton difluoride krf2  
551 XeF2 Xenon difluoride xef2  
552 B4H10 Tetraborane(10) b4h10  
553 C4+ Carbon tetramer cation c4+  
554 C4H4 cyclobutadiene cbd  
555 CHCCH2CH3 1-Butyne c107006  
556 CH3CHCHCH2 methylallyl radical c4h7  
557 C4H8 methylcyclopropane mcp  
558 B(CH3)3 trimethylborane bme3  
559 Al(CH3)3 trimethyl aluminum tma  
560 SiH(CH3)3 trimethylsilane trimsi  
561 Li3N trilithium nitride li3n  
562 C2N2+ Cyanogen cation c2n2+  
563 HCCCN Cyanoacetylene hcccn  
564 C3H3N+ acrylonitrile cation ch2chcn+  
565 CH5N3 Guanidine guanidine  
566 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
567 CH6N3+ guanidinium ch6n3+  
568 C3H7N Azetidine azet  
569 CH3NHNHCH3 dimethyl hydrazine dmh  
570 P(CH3)3 trimethylphosphine tmp  
571 As(CH3)3 trimethyl arsine tmas  
572 Li2O2 dilithium dioxide li2o2  
573 K2O2 dipotassium dioxide k2o2  
574 CO3 Carbon trioxide co3  
575 CO3-- carbonate co3--  
576 NO3+ nitrogen trioxide cation no3+  
577 SO3- Sulfur trioxide anion so3-  
578 SO3+ Sulfur trioxide cation so3+  
579 SeO3 selenium trioxide seo3  
580 TeO3 Tellurium trioxide teo3  
581 HCO3- bicarbonate anion hco3-  
582 HSO3 Hydroxysulfonyl radical hso3  
583 C2H2CO cyclopropenone c2h2co  
584 HCCCHO 2-propynal hcccho  
585 C2H2O2+ Ethanedial cation c2h2o2+  
586 H2CO3 Carbonic acid h2co3  
587 H2CS3 thiocarbonic acid h2cs3  
588 H2NO3+ Nitric Acid, Protonated h2no3+  
589 H2SO3 Sulfurous acid h2so3  
590 CH3COO- acetate anion ch3coo-  
591 NH2COOH Carbamic acid nh2cooh  
592 H3BO3 Boric acid h3bo3  
593 H3CO3+ carbonic acid, protonated h3co3+  
594 C3H4O 2-Propyn-1-ol c107197  
595 C3H4O allenol c9000071  
596 C3H4O Methylketene c6004440  
597 NH2CONH2+ Urea cation urea+  
598 C2H4O2 1,3-dioxetane c2h4o2  
599 CHOCH2OH hydroxy acetaldehyde haa  
600 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
601 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
602 HCOOHH2O Formic acid water dimer hcoohh2o  
603 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
604 C2H5OO ethylperoxy radical c2h5oo  
605 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
606 C3H6O 2-Propen-1-ol c107186  
607 CH3COCH3- acetone anion ch3coch3-  
608 CH3CSCH3 Thioacetone ch3csch3  
609 CH3OOCH3 dimethylperoxide dmp  
610 CH3COHCH3+ acetone, protonated acetoneh+  
611 HOCH2CH2NH2 monoethanolamine mea  
612 CH3OC2H5 Ethane, methoxy- etome  
613 H2OCH3OCH3 water dimethylether dimer h2och3och3  
614 Na2F2 Sodium Fluoride Dimer na2f2  
615 C2F2 difluoroacetylene c2f2  
616 C2Cl2 dichloroacetylene c2cl2  
617 C2Cl2+ dichloroacetylene cation c2cl2+  
618 BrONO Bromine nitrite brono  
619 COFCl Carbonic chloride fluoride cofcl  
620 Cl2CS Thiophosgene cl2cs  
621 COBr2 Carbonic dibromide cobr2  
622 BF3- Borane, trifluoro- anion bf3-  
623 ScF3 Scandium trifluoride ScF3  
624 BBr3 Boron tribromide bbr3  
625 AlBr3 Aluminum Bromide albr3  
626 ClO3 Chlorine trioxide clo3  
627 ClO3- chlorate anion clo3-  
628 BrO3- Bromate anion bro3-  
629 CF3- Trifluoromethyl anion cf3-  
630 CF3+ Trifluoromethyl cation cf3+  
631 CCl3- Trichloromethyl anion ccl3-  
632 CCl3+ Trichloromethyl cation ccl3+  
633 SiCl3 trichlorosilyl radical sicl3  
634 SiCl3+ trichlorosilyl cation sicl3+  
635 FOOF Perfluoroperoxide foof  
636 F2SO Thionyl Fluoride f2so  
637 FSSF Difluorodisulfane fssf  
638 S2F2 Thio-thionyl fluoride s2f2  
639 SOCl2 thionyl chloride socl2  
640 NF3- Nitrogen trifluoride anion nf3-  
641 NF3+ Nitrogen trifluoride cation nf3+  
642 AsF3 Arsenic trifluoride asf3  
643 SbF3 Antimony Trifluoride sbf3  
644 SbCl3 Antimony Trichloride sbcl3  
645 PBr3 Phosphorus tribromide pbr3  
646 AsBr3 Arsenic tribromide asbr3  
647 NI3 Nitrogen triiodide ni3  
648 PI3 Phosphorus triiodide pi3  
649 SF3 Sulfur trifluoride sf3  
650 IF3 iodone trifluoride if3  
651 CHF2Cl difluorochloromethane chf2cl  
652 CHFCl2 fluorodichloromethane chfcl2  
653 CDCl3 trichloromethane-d cdcl3  
654 CHF2I difluoroiodomethane chf2i  
655 CHFClI fluorochloroiodomethane chfcli  
656 CHCl2I dichloroiodomethane chcl2i  
657 CHClBr2 Methane, dibromochloro- chclbr2  
658 CHI3 Iodoform chi3  
659 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
660 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
661 C2H2Br2 1,1-dibromoethene c2h2br2  
662 CH2FCHO Fluoroacetaldehyde ch2fcho  
663 CH2ClCHO chloroacetaldehyde ch2clcho  
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 C5H7 1,3-pentadienyl radical pdyl  
675 C5H7 cyclopentenyl radical cpyl  
676 C5H8 1,3-Pentadiene, (Z)- c1574410  
677 C5H8 1-pentyne a1pentyne  
678 C5H8 Ethenylcyclopropane c693867  
679 CH3CCCH2CH3 2-Pentyne 2pentyne  
680 CH2CHCH2CH2CH3 1-pentene pentene  
681 Si(CH3)4 tetramethylsilane tms  
682 N2O3 Dinitrogen trioxide n2o3  
683 CH2N4 1H-Tetrazole 1htz  
684 C3H3N2 imidazolyl radical im  
685 C3H3N2- imidizolyl anion im-  
686 C2H3N3 1H-1,2,4-Triazole c288880  
687 C4H4N pyrrolide radical c4h4n  
688 C4H4N- pyrrolide anion c4h4n-  
689 C4H5N 2H-pyrrole pyrrole2  
690 C4H5N 3H-pyrrole pyrrole3  
691 CH2CHCH2CN Allylcyanide ch2chch2cn  
692 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
693 CH3CH2CH2CN Butanenitrile c109740  
694 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
695 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
696 NC4H12+ tetramethyl ammonium cation nc4h12+  
697 C3O2+ Carbon suboxide cation c3o2+  
698 CaCO3 Calcium Carbonate caco3  
699 ONONO Nitrosyl nitrite onono  
700 PO4--- phosphate po4---  
701 SO4-- sulfate so4--  
702 HOONO2 peroxy nitric acid hoono2  
703 HSO4- bisulfate anion hso4-  
704 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
705 C3H2O2 Propiolic acid c3h2o2  
706 CHOCOOH oxo acetic acid oaa  
707 H2SeO4 Selenic acid h2seo4  
708 C3H3NO Oxazole oxazole  
709 CH3C(O)OO acetyl peroxy radical ch3coo2  
710 H3PO4 Phosphoric Acid h3po4  
711 C4H4O+ Furan cation furan+  
712 C3H4O2 Methyl glyoxal megly  
713 C3H4O2 propanedial propanedial  
714 C3H4O2 propenalol propenalol  
715 HOCHCCHOH allenediol aldiol  
716 C2H4O3 1,2,3-trioxolane c2h4o3  
717 C2H4O3 trioxolane124 triox  
718 HOCH2COOH Hydroxyacetic acid hac  
719 C4H6O cis-2-butenal butenal2c  
720 C4H6O Furan, 2,5-dihydro- furan25h  
721 CH3CH2COOH Propanoic Acid propanoic  
722 CH3SSSCH3 dimethyl trisulfide c2h6s3  
723 C3H7NO dimethylformamide dmf  
724 C4H8O Furan, tetrahydro- thf  
725 C3H8O2 1,3-Propanediol c504632  
726 C4H10O 1-Butanol butanol1  
727 C4H10O 1-Propanol, 2-methyl- c78831  
728 C4H10O+ 1-Butanol cation butanol1+  
729 ClONO2 Chlorine nitrate clono2  
730 BrONO2 Bromine nitrate brono2  
731 TiCl4 Titanium tetrachloride ticl4  
732 ClO4- perchlorate anion clo4-  
733 BF4- tetrafluoroboron anion bf4-  
734 SO2F2 Sulfuryl fluoride so2f2  
735 TiF4 Titanium tetrafluoride tif4  
736 CCl4+ Carbon tetrachloride cation ccl4+  
737 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
738 CF3I trifluoroiodomethane cf3i  
739 CBrCl3 Methane, bromotrichloro- cbrcl3  
740 CBr2F2 Methane, dibromodifluoro- cbr2f2  
741 GeCl4 Germanium Tetrachloride gecl4  
742 CCl3I trichloroiodomethane ccl3i  
743 CFClBrI fluorochlorobromoiodomethane cfclbri  
744 CF2I2 difluorodiiodomethane cf2i2  
745 CCl2I2 dichlorodiiodomethane ccl2i2  
746 CBr3I tribromoiododmethane cbr3i  
747 CI4 tetraiodomethane ci4  
748 SiI4 silicon tetraiodide sii4  
749 C2HF3 Trifluoroethylene c2hf3  
750 C2HF3+ Trifluoroethylene cation c2hf3+  
751 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
752 HClO4 perchloric acid hclo4  
753 CF3OH trifluoromethanol cf3oh  
754 CHClCCHCl 1,3-dichloroallene chclcchcl  
755 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
756 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
757 SiCl3CH3 methyltrichlorosilane sicl3ch3  
758 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
759 NH3BCl3 Amminetrichloroboron nh3bcl3  
760 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
761 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
762 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
763 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
764 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
765 C4H9F 1-fluorobutane butaf1  
766 CH3CHFCH2CH3 2-fluorobutane butaf2  
767 XeF4 Xenon tetrafluoride xef4  
768 C6H2 hexatriyne c6h2  
769 C6H4 Benzyne benzyne  
770 C6H5- phenyl anion phenyl-  
771 C6H6 3,4-Dimethylenecyclobutene cb34m  
772 C6H6 Trimethylenecycopropane tmcp  
773 C6H6+ Benzene cation c6h6+  
774 C6H8 (E)-hexa-2,3,4-triene c59660650  
775 C6H8 1,3-Cyclohexadiene cyhexadiene13  
776 C6H10 1,5-Hexadiene c592427  
777 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
778 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
779 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
780 C6H12 (E)-2-Hexene e2hexene  
781 C6H12 (E)-hex-3-ene e3hexene  
782 C6H12 (Z)-hex-2-ene z2hexene  
783 C6H12 (Z)-hex-3-ene z3hexene  
784 C6H12 2,3-dimethylbut-1-ene c563780  
785 C6H12 2,3-dimethyl-but-2-ene tmeet  
786 C6H12 3-methylenepentane c760214  
787 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
788 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
789 C6H12 hex-1-ene hexene1  
790 C4H2N2 Fumaronitrile c4h2n2  
791 C2H2N4 sym-tetrazine ttz  
792 C5H5N E-2,4-pentadienenitrile bdcn  
793 B3N3H6 borazine borazine  
794 C6H6 Fulvene fulvene  
795 C5H7N Cyclobutanecarbonitrile c4426113  
796 Li2CO3 Lithium Carbonate li2co3  
797 Na2CO3 Sodium Carbonate na2co3  
798 C2O4-- oxalate anion c2o4  
799 C4H4O2 2(5H)-Furanone furanone  
800 C2H4CO3 Ethylene carbonate etco3  
801 C2H5NO3 Nitric acid, ethyl ester c625581  
802 C5H6O 2-methylfuran furan2m  
803 C5H6O 3-Methylfuran furan3m  
804 C4H6O2 2,3-Butanedione c431038  
805 C4H6O2 Crotonic Acid crot  
806 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
807 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
808 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
809 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
810 C4H6OS Vinyl sulfoxide c1115157  
811 C4H7NO Ethoxyacetonitrile etoaccn  
812 HCONH2CN2H4 formamide aminomethanimine dimer d13  
813 C3H7ONO Propyl nitrite prono  
814 C5H8O Cyclopentanone c120923  
815 C5H8O Methyl cyclopropyl ketone c765435  
816 C4H8O2 1,3-Dioxane dioxan13  
817 C5H10O 2-methylbutyraldehyde 2meba  
818 C5H10O Pentanal pal  
819 C5H12S 2-Butanethiol, 2-methyl- c1679090  
820 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
821 C2F4+ Tetrafluoroethylene cation c2f4+  
822 C2FCl3 fluorotrichloroethene c2fcl3  
823 CF3OF Trifluoromethylhypofluorite cf3of  
824 AsF5 Arsenic pentafluoride asf5  
825 SF5 Sulfur pentafluoride sf5  
826 SbCl5 Antimony pentachloride sbcl5  
827 ClF5 chlorinepentafluoride clf5  
828 IF5 pentafluoroiodine if5  
829 CF3CHO trifluoroacetaldehyde cf3cho  
830 CCl3CHO trichloroacetaldehyde ccl3cho  
831 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
832 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
833 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
834 CF3COOH trifluoroacetic acid cf3cooh  
835 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
836 C6H5CH2 benzyl radical benzyl  
837 C7H8 cycloheptatriene cht  
838 C7H8 Norbornadiene norbor  
839 C7H8 Quadricyclane qucy  
840 C7H12 Norbornane nor  
841 C7H14 cycloheptane c7h14  
842 C7H16 2-methylhexane 2mhex  
843 C7H16 3-methylhexane hex3m  
844 C7H16 heptane heptane  
845 C6H7N 2-Methylpyridine mp  
846 C6H13N 2-Methylpiperidine pip2m  
847 C6H13N cyclohexanamine cham  
848 C6H15N triethylamine tea  
849 N2O5 Dinitrogen pentoxide n2o5  
850 C4H2O3 Maleic Anhydride malan  
851 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
852 C6H5O phenoxy radical phenoxy  
853 C5H5NO 2(1H)-Pyridinone c72762006  
854 C5H5NO 2(3H)-Pyridinone c9000048  
855 C5H5NO 2(5H)-Pyridinone c9000037  
856 C5H5NO 2-Pyridinol c109104  
857 C5H5NO 3(2H)-Pyridinone c9000004  
858 C5H5NO 3(4H)-Pyridinone c9000026  
859 C5H5NO 3(6H)-Pyridinone c9000015  
860 C5H5NO 3-Pyridinol c109002  
861 C5H5NO 4(1H)-Pryidinone c9000060  
862 C5H5NO 4(3H)-Pryidinone c9000059  
863 C5H5NO 4-Pyridinol c626642  
864 C6H6O 2,4-Cyclohexadienone c24599573  
865 C6H6O 2,5-Cyclohexadienone c5664335  
866 C6H5SH Benzenethiol phsh  
867 HO2CCHNH2CH2OH Serine serine  
868 C5H8O2 Acetylacetone acac  
869 C4H8O2S Sulfolane sulfolane  
870 CH(C2H3)3 trivinyl methane tvm  
871 C6H10O cyclohexanone chexo  
872 C6H12O hexanal c6h12o  
873 C3H7OC3H7 di-n-propyl ether propr  
874 CF3COCl trifluoroacetyl chloride cf3cocl  
875 PF6- Hexafluorophosphate ion pf6-  
876 SeF6 Selenium hexafluoride sef6  
877 SF5Cl sulfur chloropentafluoride sf5cl  
878 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
879 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
880 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
881 CCl3CHCl2 pentachloroethane ccl3chcl2  
882 C6H5Br bromobenzene bzbr  
883 C8H6 Calicene calicene  
884 C6H5CCH phenylacetylene phac  
885 C8H6 benzocyclobutadiene bcbd  
886 C8H6 Pentalene pentalene  
887 CH3C6H4CH3 meta-xylene mxylene  
888 CH3C6H4CH3 paraxylene pxylene  
889 C8H14 Bicyclo[2.2.2]octane bico222  
890 C8H16 cyclooctane cyclooct  
891 (CH3)3CC(CH3)3 tetramethylbutane tmb  
892 C8H18 Octane c8h18  
893 C6H5CN phenyl cyanide phcn  
894 C6H12N2 Triethylenediamine ted  
895 C4O4-- squarate dianion c4o4--  
896 C6H4O2 parabenzoquinone pbq  
897 C4H4N2O2 Uracil uracil  
898 C6H5OCH3 Anisole anisole  
899 C5H9NO2 Proline proline  
900 C6H12O2 Methyl pivalate c598981  
901 C6H12O2 Hexanoic acid hexa  
902 C4F4 tetrafluorcyclobutadiene c4f4  
903 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
904 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
905 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
906 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
907 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
908 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
909 IF7 Iodine heptafluoride if7  
910 C6H4F2 metadifluorobenzene mdfb  
911 C6H4F2 orthodifluorobenzene odfb  
912 C6H4Cl2 1,3-dichlorobenzene dcb13  
913 C9H8 Indene indene  
914 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
915 C9H12 n-propyl benzene prbz  
916 C9H20 Nonane nonane  
917 C(CN)4 tetracyanomethane c5n4  
918 C5H4N4 purine purine  
919 C8H7N Indole indole  
920 C3H3N3O3 cyanuric acid cyanuric  
921 C6H5COOH benzoic acid benzo  
922 CH3COC6H5 acetophenone acph  
923 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
924 C6H3F3 Benzene trifluoride 123 bzf3a  
925 C10H8 Azulene azu  
926 C6N4 Tetracyanoethylene tcne  
927 C6N4- tetracyanoethylene anion tcne-  
928 C10H22 Decane decane  
929 C4F6 perfluorobutadiene c4f6  
930 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
931 C3F8 perfluoropropane c3f8  
932 Fe(CO)5 Iron pentacarbonyl ipc  
933 Fe(C5H5)2 ferrocene fecp2  
934 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
935 C12H8 Acenaphthylene acenaph  
936 C12H8 biphenylene biph  
937 C12H10 biphenyl biphenyl  
938 C12H10 Heptalene heptalene  
939 C6H12O6 Inositol inositol  
940 C6F6 hexafluorobenzene c6f6  
941 C14H10 Anthracene anth  
942 C14H10 Phenanthrene phenanthrene  
943 C12H10N2 azobenzene azobenzene  
944 C16H10 Pyrene pyrene  
945 C18H12 Tetracene tetracene  
946 C24H12 Coronene coronene  
947 C60 Buckminsterfullerene c60