return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Info on Results > Calculations Done > Method and basis set

List of which calculations are completed at B2PLYP /TZVP

Jump to calculations not yet done
count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H2 Hydrogen diatomic 1ΣgD∞h
4 H2- hydrogen diatomic anion 2Σu+D∞h
5 H2+ Hydrogen cation 2Σg+D∞h
6 He Helium atom 1SKh
7 He Helium atom   
8 He+ Helium atom cation 2SKh
9 HeH+ Helium hydride cation 1ΣC∞v
10 He2+ helium diatomic cation 2ΣuD∞h
11 Li Lithium atom 2SKh
12 Li- Lithium atom anion 1SKh
13 K Potassium atom 2SKh
14 LiH Lithium Hydride 1ΣC∞v
15 LiH+ lithium hydride cation 2ΣC∞v
16 KH Potassium hydride 1ΣC∞v
17 Be Beryllium atom 1SKh
18 Mg Magnesium atom 1SKh
19 BeH beryllium monohydride 2ΣC∞v
20 MgH magnesium monohydride 2ΣC∞v
21 TiH Titanium monohydride 4ΦC∞v
22 ZnH+ Zinc, protonated   
23 BeH2+ Beryllium dihydride cation   
24 MgH2 magnesium dihydride 1ΣgD∞h
25 B Boron atom 2PKh
26 Al Aluminum atom 2PKh
27 Al- Aluminum atom anion 3PKh
28 Al+ Aluminum atom cation 1SKh
29 Sc Scandium atom 2DKh
30 Sc+ Scandium cation 3DKh
31 Ga Gallium atom 2P 
32 Ga- Gallium atom anion 3POh
33 Ga+ Gallium atom cation 1S 
34 BH Boron monohydride 1ΣC∞v
35 BH Boron monohydride 3ΠC∞v
36 ScH Scandium monohydride 1ΣC∞v
37 ScH+ Scandium monohydride cation 2ΣC∞v
38 GaH Gallium monohydride 1ΣC∞v
39 GaH+ Gallium monohydride cation 2ΣC∞v
40 BH3+ boron trihydride cation 2B2C2v
41 BH3+ boron trihydride cation  C2v
42 AlH3 aluminum trihydride 1A1'D3h
43 AlH3- aluminum trihydride anion  C3v
44 ScH3 Scandium trihydride 1A1'D3h
45 ScH3 Scandium trihydride 1A1C3v
46 BH4 borohydride 2B2C2v
47 BH4- borohydride anion 1A1Td
48 C Carbon atom 3P0Kh
49 C- Carbon atom anion 2DKh
50 Si Silicon atom 3PKh
51 Si Silicon atom 1SKh
52 Si- Silicon atom anion 4SKh
53 Ge Germanium atom 3PKh
54 Ge- Germanium anion 4SKh
55 Ge+ Germanium cation 2PKh
56 CH Methylidyne 2Π1/2C∞v
57 SiH Silylidyne 2ΠC∞v
58 SiH+ silicon monohydride cation 1ΣC∞v
59 GeH germylidene 2ΠC∞v
60 GeH+ Germaniun monohyrdide cation 1ΣC∞v
61 CH2 Methylene 3B1C2v
62 CH2 Methylene 3ΣGD∞h
63 CH2 Methylene 1A1C2v
64 CH2- methylene anion 2B1C2v
65 CH2+ methylene cation 2A1C2v
66 CH2+ methylene cation 2ΠD∞h
67 GeH2 germylene 1A1C2v
68 CH3 Methyl radical 2A1D3h
69 CH3- methyl anion 1A1C3v
70 CH3+ methyl cation 1A1'D3h
71 SiH3 Silyl radical 2A1C3v
72 SiH3+ Silyl cation 1A1'D3h
73 GeH3 Germyl radical 2A1C3v
74 GeH3+ germyl cation 1A1'D3h
75 CH4 Methane 1A1Td
76 CH4- Methane anion 2A1Td
77 CH4- Methane anion 2A1C3v
78 SiH2D2 silane-d2   
79 SiH4 Silane 1A1Td
80 GeH4 Germane 1A1Td
81 SiH5+ Silane, protonated   
82 N Nitrogen atom 4SKh
83 P Phosphorus atom 4SKh
84 V Vanadium atom 4FKh
85 V+ Vanadium atom cation 5DKh
86 As Arsenic atomic 4SKh
87 As- Arsenic anion 3PKh
88 As+ Arsenic cation 3PKh
89 PH phosphorus monohydride 3Σ-C∞v
90 AsH Arsenic monohydride 3ΣC∞v
91 NH2 Amino radical 2B1C2v
92 NH2+ Amino cation 3B1C2v
93 NH2+ Amino cation 1A1C2v
94 NH3 Ammonia 1A1C3v
95 NH3- Ammonia anion 2A1C3v
96 NH3+ ammonia cation 2A2"D3h
97 PH3 Phosphine 1A1C3v
98 PH3+ Phosphine cation 2A1C3v
99 AsH3 Arsine 1A1C3v
100 AsH3+ Arsine cation 2A1C3v
101 AsH4+ Arsonium   
102 NH4 Ammonium radical   
103 NH4+ ammonium cation 1A1Td
104 PH4 Phosphoranyl radical   
105 PH4+ phosphonium cation   
106 O Oxygen atom 3SKh
107 S Sulfur atom 3PKh
108 S Sulfur atom   
109 S- Sulfur atom anion 2PKh
110 S+ Sulfur atom cation 4SKh
111 Se Selenium atom 3PKh
112 Se- Selenium atom anion 2PKh
113 Se+ Selenium atom cation 4SKh
114 OH Hydroxyl radical 2ΠC∞v
115 OH- hydroxide anion 1ΣC∞v
116 OH+ hydoxyl cation 3ΣC∞v
117 HS Mercapto radical 2ΠC∞v
118 HS- mercapto anion 1ΣC∞v
119 HS+ sulfur monohydride cation 3ΣC∞v
120 CrH Chromium hydride 6ΣC∞v
121 CrH+ Chromium hydride cation 5ΣC∞v
122 HSe Selenium monohydride 2ΠC∞v
123 HSe- selenium monohydride anion 1ΣC∞v
124 HSe+ selenium monohydride cation 3ΣC∞v
125 H2O Water 1A1C2v
126 H2O- water anion 2A1C2v
127 H2O- water anion 2A'Cs
128 H2O+ water cation 2B1C2v
129 HDO Water-d1 1A1C2v
130 H2S Hydrogen sulfide 1A1C2v
131 H2S+ Hydrogen sulfide cation 2B1C2v
132 H2Se Hydrogen selenide 1A1C2v
133 H2Se+ Hydrogen selenide cation 2B1C2v
134 H3O+ hydronium cation 1A1C3v
135 H3S+ Sulfonium cation 1A1C3v
136 H3Se+ Hydrogen Selenide, protonated 1A1C3v
137 F Fluorine atom 2PKh
138 F- Fluorine atom anion 1SKh
139 F+ Fluorine atom cation 3SKh
140 F+ Fluorine atom cation 1DKh
141 Cl Chlorine atom 2PKh
142 Cl- Chlorine atom anion 1SKh
143 Cl+ Chlorine atom cation 3PKh
144 Cl+ Chlorine atom cation 1DKh
145 Br Bromine atom 2PKh
146 Br- Bromine atom anion 1SKh
147 Br+ Bromine atom cation 3PKh
148 HF Hydrogen fluoride 1ΣC∞v
149 HF- hydrogen fluoride anion 2ΣC∞v
150 HF+ hydrogen fluoride cation 2ΠC∞v
151 HCl Hydrogen chloride 1ΣC∞v
152 HCl- hydrogen chloride anion 2ΣC∞v
153 HCl+ hydrogen chloride cation 2ΠC∞v
154 HBr hydrogen bromide 1ΣC∞v
155 HBr- hydrogen bromide anion 2ΣC∞v
156 HBr+ hydrogen bromide cation 2ΠC∞v
157 H2Cl+ dihydrogen monochloride cation 1A1C2v
158 H2Br+ protonated hydrogen bromide 2A1C2v
159 Ne Neon atom 1SKh
160 Ne Neon atom   
161 Kr Krypton atom 1SKh
162 Kr+ Krypton cation 2PKh
163 HeLi+ Helium Lithium cation   
164 NeH neon hydrogen 2ΣC∞v
165 ArH+ Argon hydride cation 1ΣC∞v
166 KrH+ Protonated Krypton 1ΣC∞v
167 H2Ar H2 Ar dimer 1ΣC∞v
168 NaLi lithium sodium 1ΣC∞v
169 Na2 Sodium diatomic 1ΣgD∞h
170 Na2- sodium diatomic anion 2ΣuD∞h
171 Na2+ sodium diatomic cation 2ΣgD∞h
172 NaK+ Sodium Potassium diatomic cation 1
173 Be2 Beryllium diatomic 1ΣgD∞h
174 BeMg Beryllium Magnesium 1ΣC∞v
175 LiB Lithium boride 3ΠC∞v
176 LiAl Lithium Aluminum   
177 NaAl Sodium aluminum 1ΣC∞v
178 BeB Beryllium monoboride 2ΠC∞v
179 B2 Boron diatomic 3ΣgD∞h
180 B2 Boron diatomic 1ΣgD∞h
181 B2 Boron diatomic 5ΣuD∞h
182 B2+ Boron diatomic cation 2ΠD∞h
183 BAl Boron Aluminum 3ΣC∞v
184 BGa Boron Gallium 3ΣC∞v
185 AlGa Aluminum Gallium 3ΣC∞v
186 AlGa Aluminum Gallium 1ΣC∞v
187 Ga2 Gallium diatomic 3Piu 
188 HBBH Diborane(2) 3ΣGD∞h
189 B2H4 Diborane(4) D2d 1A1D2d
190 HBHHBH Diborane(4) C2V 1A1C2v
191 B2H6 Diborane 1AgD2h
192 B2H6+ Diborane cation   
193 Al2H6 dialane 1AGD2h
194 Ga2H6 digallane 1AGD2h
195 BeC Beryllium Carbide 3Σ-C∞v
196 BeC Beryllium Carbide   
197 CaC Calcium monocarbide   
198 AlC Aluminum carbide 4ΣC∞v
199 BSi Boron silicide 4ΣC∞v
200 BSi Boron silicide 2ΣC∞v
201 C2 Carbon diatomic 1Σg+D∞h
202 C2 Carbon diatomic 3Σg- 
203 C2+ carbon diatomic cation 4ΣgD∞h
204 SiC silicon monocarbide 3ΣC∞v
205 SiC silicon monocarbide 1ΣC∞v
206 GeC Germanium monocarbide 1ΣC∞v
207 SiGe Silicon Germanium   
208 C2H Ethynyl radical 2ΣC∞v
209 C2H- Ethynyl anion 1ΣC∞v
210 C2H2 Acetylene 1ΣgD∞h
211 C2H2+ acetylene cation 2ΠuD∞h
212 C2H2+ acetylene cation   
213 H2CC- vinylidene anion   
214 HCCH- acetylene anion   
215 HCCH- acetylene anion   
216 Si2H2 disilyne   
217 Si2H2 disilyne   
218 Si2H2 disilyne   
219 Si2H2 disilyne   
220 CH3Li methyl lithium 1A1C3v
221 CH2BH methyleneborane 1A1C2v
222 C2H3 vinyl 2A'Cs
223 C2H3- vinyl anion 1A'Cs
224 C2H3+ vinyl cation 1A1C2V bridging H
225 C2H3+ vinyl cation 1A1C2V HCCH2
226 C2H4 Ethylene 1AgD2h
227 C2H4- Ethylene anion 2AgC2h
228 C2H4+ Ethylene cation 2B3D2
229 Si2H4 Disilene   
230 Si2H4 Disilene   
231 Si2H4 Disilene   
232 CH3BH2 methylborane 1A'Cs
233 C2H5 Ethyl radical 2A'Cs
234 C2H5- Ethyl anion 1A'Cs
235 C2H6 Ethane 1A1gD3d
236 C2H6+ ethane cation 2AgCi
237 Si2H6 disilane 1EuD3d
238 LiN Lithium Nitride 3ΣC∞v
239 LiP Lithium monophosphide   
240 LiP Lithium monophosphide   
241 BeN+ Beryllium mononitride cation 3ΣC∞v
242 BeN+ Beryllium mononitride cation 1ΣC∞v
243 MgN Magnesium Nitride   
244 MgN Magnesium Nitride   
245 BP Boron monophosphide 3ΠC∞v
246 BP Boron monophosphide 1ΣC∞v
247 AlP Aluminum monophosphide 3ΣC∞v
248 AlP Aluminum monophosphide 3ΠC∞v
249 AlP Aluminum monophosphide 1ΣC∞v
250 GaP Gallium monophosphide 3ΣC∞v
251 GaP Gallium monophosphide 1ΣC∞v
252 GaAs Gallium arsenide 3Π 
253 GaAs Gallium arsenide 1Σ 
254 BN boron nitride 3ΠC∞v
255 BN boron nitride 1ΣC∞v
256 CN Cyano radical 2ΣC∞v
257 CN- cyanide anion 1ΣC∞v
258 SiP Silicon monophosphide 2ΠC∞v
259 N2 Nitrogen diatomic 1ΣgD∞h
260 N2 Nitrogen diatomic   
261 N2- nitrogen diatomic anion 2ΠgD∞h
262 N2+ diatomic nitrogen cation 2ΣgD∞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 cation   
269 NNH+ Dinitrogen monohydride cation 1ΣC∞v
270 LiNH2 lithium amide   
271 HBNH Boranimine 1ΣC∞v
272 H2NN Isodiazene   
273 N2H2 (E)-diazene 1AgC2h
274 N2H2 (Z)-Diazene 1A1C2v
275 N2H2+ trans-diazene cation 2AGC2h
276 CH2NH Methanimine 1A'Cs
277 CH2NH+ Methanimine cation   
278 CHNH2 aminomethylene   
279 CHNH2+ Aminocarbene cation   
280 CH2PH Phosphaethene 1A'Cs
281 BH2NH2 Boranamine   
282 CH2NH2+ methyleneamine cation 1A1C2v
283 N2H4 Hydrazine 1AC2
284 N2H4+ hydrazine cation 2AGC2h
285 CH3NH2 methyl amine 1A'Cs
286 CH3NH2+ methyl amine cation 2A'Cs
287 SiH3NH2 Silane, amino   
288 N2H5+ protonated hydrazine 1A'Cs
289 BH3PH3 borane phosphine   
290 BH3NH3 borane ammonia 1A1C3v
291 CH3NH3 methyl ammonium radical 2A1C3v
292 CH3PH3+ methyl phosphine, protonated 1A1C3v
293 NH3NH3 Ammonia Dimer 1AgC2h
294 NH3NH3 Ammonia Dimer 1A'Cs
295 N2H7+ ammonia ammonium dimer   
296 LiO lithium oxide 2ΣC∞v
297 LiS Lithium monosulfide 2ΠC∞v
298 LiS+ Lithium sulfide cation 3ΣC∞v
299 NaO sodium monoxide 2ΣC∞v
300 KO Potassium monoxide 2ΣC∞v
301 KO+ Potassium monoxide cation 3ΣC∞v
302 NaS Sodium sulfide 2ΠC∞v
303 LiSe Lithium monoselenide   
304 CaO Calcium monoxide 1ΣC∞v
305 CaS Calcium sulfide 1ΣC∞v
306 BO boron monoxide 2ΣC∞v
307 ScO Scandium monoxide 2ΣC∞v
308 GaO Gallium monoxide 2ΣC∞v
309 GaS Gallium monosulfide   
310 CO Carbon monoxide 1ΣC∞v
311 CO- carbon monoxide anion 2ΠC∞v
312 CO+ carbon monoxide cation 2ΣC∞v
313 SiO Silicon monoxide 1ΣC∞v
314 SiS silicon monosulfide 1ΣC∞v
315 TiO Titanium monoxide 3ΔC∞v
316 CSe Carbon monoselenide 1ΣC∞v
317 GeO Germanium monoxide 1ΣC∞v
318 GeO+ Germanium monoxide cation 2ΣC∞v
319 GeS Germanium monosulfide 1ΣC∞v
320 SiSe Silicon Monoselenide   
321 SiSe+ Silicon Monoselenide cation   
322 GeSe Germanium monoselenide   
323 NO Nitric oxide 2ΠC∞v
324 NO- nitric oxide anion 3ΣC∞v
325 NO+ nitric oxide cation 1ΣC∞v
326 NS Mononitrogen monosulfide 2ΠC∞v
327 PO Phosphorus monoxide 2ΠC∞v
328 PS phosphorus sulfide 2ΣC∞v
329 VO Vanadium monoxide 4Σ- 
330 NSe Nitrogen monoselenide 2ΠC∞v
331 AsS Arsenic monosulfide 2ΠC∞v
332 PSe Phosphorus monoselenide 2ΠC∞v
333 AsSe Arsenic monoselenide 2ΠC∞v
334 O2 Oxygen diatomic 3ΣgD∞h
335 O2- oxygen diatomic anion 2ΠD∞h
336 O2-- dioxygen dianion   
337 O2+ diatomic oxygen cation 2ΠgD∞h
338 SO Sulfur monoxide 3ΣC∞v
339 SO Sulfur monoxide 1ΣC∞v
340 SO+ sulfur monoxide cation 2ΠC∞v
341 S2 Sulfur diatomic 3ΣgD∞h
342 SeO Selenium monoxide 3ΣC∞v
343 Se2 Selenium diatomic 3ΣgD∞h
344 LiOH lithium hydroxide 1ΣC∞v
345 KOH Potassium hydroxide 1ΣC∞v
346 BeOH beryllium monohydroxide 2A'Cs
347 BeOH beryllium monohydroxide 2ΣC∞v
348 HBO Boron hydride oxide 1ΣC∞v
349 HBS hydrogen boron sulfide 1ΣC∞v
350 COH Hydroxymethylidyne   
351 COH+ Carbon Monoxide, protonated 1ΣC∞v
352 HCO Formyl radical 2A'Cs
353 HCO- formyl anion 1A'Cs
354 HCO+ Formyl cation 1ΣC∞v
355 HNO Nitrosyl hydride 1A'Cs
356 HNO+ Nitrosyl hydride cation 2A'Cs
357 NOH Hydroxyimidogen 3A"Cs
358 NOH+ O-protonated nitric oxide 2A'Cs
359 HO2 Hydroperoxy radical 2A"Cs
360 HO2+ Hydroperoxy cation 3A"Cs
361 HSO+ Sulfur Monoxide, S-protonated   
362 SOH Sulfur Hydroxide   
363 SOH+ Sulfur Monoxide, protonated   
364 H2CO Formaldehyde 1A1C2v
365 H2CO- formaldehyde anion 2A'Cs
366 H2CO- formaldehyde anion   
367 H2CO+ formaldehyde cation 2B2C2v
368 H2CS Thioformaldehyde 1A1C2v
369 H2CS- thioformaldehyde anion   
370 H2CS- thioformaldehyde anion   
371 H2CS+ thioformaldehyde cation 2B2C2v
372 H2CSe Selenoformaldehyde   
373 H2NO nitroxide 2B1C2v
374 H2NO nitroxide 2A'Cs
375 H2O2 Hydrogen peroxide 1AC2
376 H2O2 Hydrogen peroxide 1AgC2h
377 H2OO water oxide   
378 HOSH hydrogen thioperoxide   
379 H2S2 Disulfane 1AC2
380 H2S2+ hydrogen disulfide cation 2BgC2h
381 H2Se2 hydrogen diselenide   
382 CH2OH Hydroxymethyl radical 2AC1
383 CH2OH+ hydroxymethyl cation 1A'Cs
384 CH3O- methoxy anion 1A1C3v
385 CH3O+ Methoxy cation 3A1C3v
386 H2CSH+ Thioformaldehyde, protonated 1A'Cs
387 NH2OH hydroxylamine 1A'Cs
388 NH2OH+ Hydroxylamine cation   
389 NH2SH Thiohydroxylamine   
390 NH2SH Thiohydroxylamine   
391 NH3S sulfidoazane   
392 CH3OH Methyl alcohol 1A'Cs
393 CH3OH- Methyl alcohol anion 2A'Cs
394 CH3OH- Methyl alcohol anion 2A'CS eclipsed
395 CH3OH+ Methyl alcohol cation 2A"Cs
396 CH3SH Methanethiol 1A'Cs
397 CH3SH+ Methanethiol cation 2A"Cs
398 SiH3OH silanol   
399 NH2OH2+ protonated hydroxylamine   
400 NH3OH+ N-protonated hydroxylamine   
401 H2OH2O water dimer 1A'Cs
402 CH3SH2+ protonated methylsulfide 1A'Cs
403 H5O2+ Dihydroxonium ion 1AC2
404 LiF lithium fluoride 1ΣC∞v
405 LiCl lithium chloride 1ΣC∞v
406 NaF sodium fluoride 1ΣC∞v
407 NaF+ sodium fluoride cation 2ΣC∞v
408 NaCl Sodium Chloride 1ΣC∞v
409 LiBr Lithium Bromide 1ΣC∞v
410 LiF+ lithium fluoride cation 2ΠC∞v
411 MgF+ magnesium fluoride cation 1ΣC∞v
412 TiCl Titanium Monochloride 4ΣC∞v
413 ZnF Zinc monofluoride 2ΣC∞v
414 CaBr Calcium monobromide   
415 BF Boron monofluoride 1ΣC∞v
416 AlF Aluminum monofluoride 1Σ+C∞v
417 AlCl Aluminum monochloride 1ΣC∞v
418 ScF Scandium monofluoride 1ΣC∞v
419 GaF Gallium monofluoride 1ΣC∞v
420 GaF+ Gallium monofluoride cation 2ΣC∞v
421 AlBr Aluminum monobromide   
422 GaCl Gallium monochloride 1ΣGC∞v
423 GaCl+ Gallium monochloride cation 2ΣC∞v
424 GaBr Gallium monobromide   
425 CF Fluoromethylidyne 2ΠC∞v
426 SiF silicon monofluoride 2ΠC∞v
427 SiF+ silicon monofluoride cation 1ΣC∞v
428 SiCl Clorosilylidyne 2ΠC∞v
429 CBr Carbon monobromide 2ΠC∞v
430 GeF Germanium monofluoride 2ΠC∞v
431 GeF+ Germanium monofluoride cation 1ΣC∞v
432 GeCl Germanium monochloride 2ΠC∞v
433 GeCl+ Germanium monochloride cation   
434 SiBr Silicon monobromide 2ΠC∞v
435 SiBr+ Silicon monobromide cation   
436 NCl nitrogen monochloride 3ΣC∞v
437 AsF Arsenic monofluoride 3ΣC∞v
438 AsCl Arsenic monochloride 3ΣC∞v
439 PBr Phosphorus monobromide   
440 FO Oxygen monofluoride 2ΠC∞v
441 ClO Monochlorine monoxide 2ΠC∞v
442 ClO+ chlorine monoxide cation 3ΣC∞v
443 SF Monosulfur monofluoride 2ΠC∞v
444 SF+ sulfur monofluoride cation 3ΣC∞v
445 SCl sulfur monochloride 2ΠC∞v
446 SCl+ sulfur monochloride cation 3ΣgC∞v
447 BrO Bromine monoxide 2ΠC∞v
448 BrO+ Bromine monoxide cation   
449 SeF Selenium monofluoride 2ΠC∞v
450 SBr Sulfur monobromide radical   
451 SBr+ Sulfur monobromide cation   
452 SeCl Selenium monochloride 2ΠC∞v
453 SeBr Selenium monobromide   
454 BrCl Bromine monochloride 1ΣC∞v
455 F2 Fluorine diatomic 1ΣgD∞h
456 F2- flourine diatomic anion 2ΣuD∞h
457 F2+ flourine diatomic cation 2ΠgD∞h
458 ClF Chlorine monofluoride 1Σ+C∞v
459 ClF+ clorine monofluoride cation 2ΠC∞v
460 Cl2 Chlorine diatomic 1ΣgD∞h
461 Cl2- chlorine diatomic anion 2ΣuD∞h
462 Cl2+ chlorine diatomic cation 2ΠgD∞h
463 BrF Bromine monofluoride 1ΣC∞v
464 Br2 Bromine diatomic 1ΣgD∞h
465 Br2- bromine diatomic anion 2ΣuD∞h
466 Br2+ bromine diatomic cation 2ΠgD∞h
467 HCF Fluoromethylene 1A'Cs
468 HCF Fluoromethylene 3A"Cs
469 HSiF fluorosilylene   
470 HSiCl Chlorosilylene   
471 HSiBr monobromosilylene   
472 HOF Hypofluorous acid 1A'Cs
473 HOCl hypochlorous acid 1A'Cs
474 HOCl+ hypochlorous acid cation   
475 HOBr Hypobromous acid 1A'Cs
476 F2H+ Fluorine, protonated 1A'Cs
477 ClFH+ Chlorine fluoride, F-protonated   
478 FClH+ Chlorine fluoride, Cl-protonated   
479 Cl2H+ Chlorine, protonated 1A'Cs
480 CH2Br bromomethyl radical   
481 CH2F fluoromethyl radical 2ACs
482 CH2F+ fluoromethyl cation   
483 CH2Cl+ chloromethyl cation   
484 CH2Cl chloromethyl radical 2A'Cs
485 CH2Cl chloromethyl radical 2B1C2v
486 NH2Cl chloramine 1A'Cs
487 CH3F+ methyl fluoride cation   
488 CD3F methylfluoride-d3 1A1C3v
489 CH3F Methyl fluoride 1A1C3v
490 CH3Cl Methyl chloride 1A1C3v
491 CH3Cl+ Methyl chloride cation   
492 SiH3F monofluorosilane 1A1C3v
493 SiH3Cl chlorosilane 1A1C1
494 CH3Br methyl bromide 1A1C3v
495 GeH3F monofluorogermane   
496 GeH3Cl monochlorogermane   
497 SiH3Br bromosilane 1A1C3v
498 NH3Cl+ protonated monochloroammonia   
499 CH3ClH+ methyl chloride, protonated   
500 NH4Cl Ammonium chloride   
501 LiNe+ Lithium Neon cation   
502 Ne2+ Neon diatomic cation 2ΣuD∞h
503 Ar2 Argon diatomic 1SgD∞h
504 Ar2+ Argon diatomic cation 2ΣuD∞h
505 Li3 Lithium trimer 2B2C2v
506 Li3+ Lithium trimer cation 1A1'D3h
507 C3 carbon trimer 1ΣgD∞h
508 C3 carbon trimer 1A1C2v
509 SiC2 Silicon dicarbide   
510 C3H3 cyclopropenyl radical 2A'Cs
511 C3H4 cyclopropene 1A1C2v
512 CH2CCH2 allene 1A1D2d
513 CH3CCH propyne 1A'C3v
514 C3H5 Allyl radical 2A2C2v
515 C3H5 Allyl radical 2A"Cs
516 C3H6 Cyclopropane 1A1'D3h
517 CH2CHCH3 Propene 1A'Cs
518 C3H7 n-Propyl radical 2A"C1
519 C3H7+ cyclopropane, protonated   
520 CH3CHCH3 Isopropyl radical 2AC2
521 CH3CHCH3+ Isopropyl cation 1AC2
522 C3H8 Propane 1A1C2v
523 Si3H8 trisilane   
524 LiCN lithium cyanide 1ΣC*V LiCN
525 LiCN lithium cyanide 1A'Cs
526 LiCN lithium cyanide 1ΣC*V LiNC
527 NaCN Sodium Cyanide 1ΣC∞v
528 NaCN Sodium Cyanide 1ACs
529 NaCN Sodium Cyanide 1ΣC∞v
530 KCN Potassium cyanide 1ΣC∞v
531 KCN Potassium cyanide 1ΣC∞v
532 KCN Potassium cyanide 1A'Cs
533 ZnCN Zinc monocyanide 2ΣC∞v
534 ZnNC Zinc isocyanide 2ΣC∞v
535 AlCN Aluminum monocyanide   
536 AlNC Aluminum isocyanide   
537 CNN Diazocarbene   
538 N3 azide radical 2ΠgD∞h
539 N3+ azide cation 3ΣgD∞h
540 N3+ azide cation 3ΣC∞v
541 HCCN cyanomethylene 3A"Cs
542 HCCN cyanomethylene 3ΣC∞v
543 HCCN cyanomethylene   
544 HN3 hydrogen azide 1A'Cs
545 HN3+ Hydrazoic acid cation   
546 HNCNH diiminomethane 1AC2
547 NH2CN cyanamide 1A1C2v
548 HNNNH+ 1,2-Triazadienium   
549 NH2NN+ hydrazoic acid, protonated   
550 CH3CN Acetonitrile 1A1C3v
551 CH3CN- acetonitrile anion 2EC3v
552 CH3CN- acetonitrile anion 2A'Cs
553 CHNCH2 2H-Azirine   
554 CHNHCH 1H-Azirine   
555 H2CCNH Ethenimine   
556 H2CNCH methyleneaminomethylene   
557 HCCNH2 Ethynamine   
558 HCNCH2+ 2H-Azirine cation   
559 HNCNH2+ diiminomethane, protonated 1A'Cs
560 NCNH3+ Cyanamide, protonated 1A1C3v
561 NH2CNH+ cyanamide, cn protonated   
562 NH3CN+ cyanamide, amine protonated   
563 CH2CHNH vinylazine 2A"CS cis
564 CH2CHNH vinylazine 2A"CS trans
565 C2H5NH+ Protonated Aziridine 1A1C2v
566 C2H6N+ aziridine, protonated 1A1C2v
567 CH3CH2NH2 Ethylamine   
568 CH3PHCH3 dimethylphosphine 1A'Cs
569 (CH3)2NH2+ dimethylammonium cation 1A1C2v
570 CH3CH2NH3+ ethylamine, protonated 1A'Cs
571 Li2O dilithium oxide 1ΣgD∞h
572 Li2S dilithium sulfide 1ΣGD∞h
573 Li2S dilithium sulfide 1A1C2v
574 Na2O disodium monoxide 1ΣgLinear
575 Na2O disodium monoxide 1A1C2v
576 Na2S Sodium sulfide   
577 Na2S Sodium sulfide   
578 LiO2 Lithium dioxide   
579 NaO2 Sodium superoxide   
580 CCO Dicarbon monoxide 3ΣC∞v
581 CCO Dicarbon monoxide 1ΠC∞v
582 NCO isocyanato radical 2ΠC∞v
583 N2O Nitrous oxide 1ΣC∞v
584 N2O- Nitrous oxide anion 2A'Cs
585 CO2 Carbon dioxide 1ΣgD∞h
586 CO2+ Carbon dioxide cation 2ΠC∞v
587 OCS Carbonyl sulfide 1ΣC∞v
588 CS2 Carbon disulfide 1ΣgD∞h
589 CS2- Carbon disulfide anion 2A1C2v
590 TiO2 Titanium dioxide 1A1C2v
591 SiS2 Silicon disulfide 1ΣGD∞h
592 GeO2 Germanium dioxide 1ΣgD∞h
593 OCSe Carbonyl selenide 1ΣC∞v
594 SCSe Carbon sulfide selenide   
595 CSe2 Carbon diselenide 1A1D∞h
596 NO2 Nitrogen dioxide 2A1C2v
597 NO2+ Nitrogen dioxide cation 1ΣGD∞h
598 NSO sulfinyl amidogen   
599 SNO Nitrogen oxide sulfide   
600 O3 Ozone 1A1Cs
601 SO2 Sulfur dioxide 1A1C2v
602 SSO Disulfur monoxide 1A'Cs
603 S3 Sulfur trimer 1A1C2v
604 S3 Sulfur trimer   
605 S3+ Sulfur trimer cation 2B2C2v
606 SeO2 Selenium dioxide 1A1C2v
607 SeO2+ Selenium dioxide cation 2A1C2v
608 HCCO ketenyl radical 2ΠC∞v
609 HCCO ketenyl radical 2A"Cs
610 HCNO fulminic acid 1ΣC∞v
611 HCNO fulminic acid 1A'Cs
612 HNCS Isothiocyanic acid   
613 HSCN thiocyanic acid 1A'Cs
614 HNNO+ Nitrous oxide, N-protonated 1A'Cs
615 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
616 HOCO Hydrocarboxyl radical 1A'cis
617 HOCO Hydrocarboxyl radical 1A'trans
618 O3H+ protonated ozone 1A'Cs
619 O3H+ protonated ozone   
620 SO2H+ protonated sulfur dioxide 1A'Cs
621 C2H2O Oxirene 1A1C2v
622 CH2CO Ketene 1A1C2v
623 CH2CS Thioketene   
624 Be(OH)2 Beryllium hydroxide   
625 Be(OH)2 Beryllium hydroxide   
626 NH2NO Nitrosamide 1AC1
627 H2COO Dioxymethyl radical 2A'Cs
628 H2COO+ dioxymethyl cation 2A'Cs
629 HCOOH Formic acid 1A'Cs
630 HCOOH Formic acid   
631 HSSSH trisulfane 1A'Cs
632 CH2BOH hydroxy(methylene)borane 1A'Cs
633 BH3CO Borane carbonyl 1A1C3v
634 CH3BO Borane, methyloxo- 1A1C3v
635 CH2COH+ ketene, protonated   
636 CH2NOH formaldoxime 1A'Cs
637 CH3NO nitrosomethane 1A'Cs
638 CHONH2 formamide 1A'Planar
639 CHONH2 formamide 1ANon-Planar
640 CNOH3 1,2-oxaziridine 1AC1
641 HOCHNH hydroxymethylimine 1A'CS H all up
642 HOCHNH hydroxymethylimine 1A'CS CH up
643 CHSNH2 thioformamide   
644 NHCHSH Methanimidothioic acid   
645 C2H4O Ethylene oxide 1A1C2v
646 C2H4O+ ethylene oxide cation   
647 CH3CHO Acetaldehyde 1A'Cs
648 CH3CHO+ acetaldehyde cation   
649 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
650 C2H4S Thiirane 1A1C2v
651 CH2CHSH Ethenethiol   
652 CH3CHS Thioacetaldehyde 1A'C1
653 NH2CHOH+ Formamide, O-protonated   
654 CH3SSH Hydrogen methyl disulfide   
655 HSCH2SH Methanedithiol   
656 C2H4OH+ ethylene oxide, protonated 1A'Cs
657 CH3CHOH 1-hydroxy-ethyl radical 2AC1
658 CH3CHOH+ acetaldehyde, protonated 1A'Cs
659 NH2CH2OH aminomethanol   
660 CH3CH2OH Ethanol 1A'Cs
661 CH3OCH3 Dimethyl ether 1A1C2v
662 CH3CH2SH ethanethiol 1A'Cs
663 CH3CH2SH ethanethiol 1AC1
664 CH3SCH3 Dimethyl sulfide 1A1C2v
665 CH3SCH3+ dimethyl sulfide cation   
666 CH3SeCH3 dimethylselenide 1A1C2v
667 CuF2 Copper difluoride 2ΠgD∞h
668 CNF iso cyanogen fluoride 1ΣC∞v
669 BrCN Cyanogen bromide 1ΣC∞v
670 FBO Boron monofluoride monoxide   
671 BeBr2 Beryllium bromide   
672 CaBr2 Calcium dibromide   
673 FCO Carbonyl fluoride 2A'Cs
674 FCO+ Carbonyl fluoride cation 1ΣC∞v
675 ClCO carbonyl monochloride 2A'Cs
676 BF2 Boron difluoride radical 2A1C2v
677 FNO Nitrosyl fluoride 1A'Cs
678 ClNO Nitrosyl chloride 1A'Cs
679 FNS Thionitrosyl fluoride 1A'Cs
680 FSN Thiazyl fluoride 1A'Cs
681 OPCl Phosphorus oxychloride   
682 CF2 Difluoromethylene 1A1D∞h
683 CFCl chlorofluoromethylene 1A'Cs
684 SiF2 Silicon difluoride 1A1C2v
685 SiF2+ Silicon difluoride cation 2A1C2v
686 GeCl2 Germanium dichloride 1A1C2v
687 CBr2 dibromomethylene 1A1C2v
688 CBr2 dibromomethylene 3B1C2v
689 FOO+ Fluorine dioxide cation   
690 OClO Chlorine dioxide 2B1D∞h
691 OClO- Chlorine dioxide anion 1A'Cs
692 ClSO Sulfur chloride oxide 2A"Cs
693 BrOO Bromine dioxide   
694 OBrO Bromine dioxide radical 2B1C2v
695 PF2 Phosphorus difluoride   
696 PF2+ Phosphorus difluoride cation   
697 FClO chlorosyl fluoride 1A'Cs
698 ClOF Chlorine hypofluorite 1A'Cs
699 SF2 sulfur difluoride 1A1C2v
700 SeF2 Selenium difluoride   
701 SeCl2 Selenium Dichloride   
702 SBr2 Sulfur dibromide   
703 SeBr2 Selenium dibromide   
704 Br3- tribromide anion   
705 SFCl Sulfur chloride fluoride   
706 HCCF Fluoroacetylene 1ΣC∞v
707 HCCCl Chloroacetylene 1ΣC∞v
708 HCCBr bromoacetylene 1ΣC∞v
709 HFCO+ formyl fluoride cation 2A'Cs
710 CHCl2 dichloromethyl radical 2B1C2v
711 CHCl2 dichloromethyl radical 2A'Cs
712 CHF2 difluoromethyl radical 2ACs
713 CHF2+ difluoromethyl cation   
714 CHFCl Chlorofluoromethyl radical   
715 CHFCl+ Chlorofluoromethyl cation   
716 CHCl2+ dichloromethyl cation   
717 CHBr2 dibromomethyl radical   
718 NHF2 difluoramine   
719 NHCl2 dichloroamine   
720 CH2F2 Methane, difluoro- 1A1C2v
721 SiH2F2 difluorosilane   
722 CH2Cl2 Methylene chloride 1A1C2v
723 CH2BrF Methane, bromofluoro- 1A'Cs
724 CH2BrCl Methane, bromochloro- 1A'Cs
725 CH2Br2 dibromomethane 1A1C2v
726 SiH2Cl2 dichlorosilane 1A1C2v
727 CH3MgBr Methyl Magnesium Bromide   
728 CH2CHF Ethene, fluoro- 1A'Cs
729 CH2FOH fluoromethanol   
730 CH2CH2Cl 2-chloroethyl radical 2A'Cs
731 CHClCH3 1-chloroethyl radical 2AC1
732 C2H5Br Ethyl bromide 1A'Cs
733 B4H10 Tetraborane(10) 1A1C2v
734 C4 Carbon tetramer 3ΣgD∞h
735 C4 Carbon tetramer   
736 C4H2 Diacetylene 1ΣgD∞h
737 C4H2+ diacetlyene cation 2ΠgD∞h
738 C4H4 Tetrahedrane   
739 C4H6 1-Methylcyclopropene 1AC1
740 CHCCH2CH3 1-Butyne 1A'Cs
741 CH3CHCHCH2 methylallyl radical 2A"Cs
742 C4H8 methylcyclopropane 1A'Cs
743 CH2CHCH2CH3 1-Butene 1AC1
744 CH3CH2CH2CH3 Butane 1AgAnti
745 CH3CH2CH2CH3 Butane 1AGauche
746 Li3N trilithium nitride 1A'D3h
747 Li3N trilithium nitride 1A1C3v
748 C2N2 Cyanogen 1ΣgD∞h
749 As4 Arsenic tetramer 1A1Td
750 HCCCN+ Cyanoacetylene cation 2ΠC∞v
751 H2CNCN cyanamide, methylene   
752 HNCCNH Ethenediimine   
753 C3H3N+ acrylonitrile cation 2A"Cs
754 CH3N3 methyl azide 1A'Cs
755 NH2CCNH2 Diaminoacetylene 1AC2
756 NH2CH2CN Aminoacetonitrile 1A'Cs
757 CH3NHN2+ methyl azide, protonated 1AC1
758 C2H5CN ethyl cyanide 1A'Cs
759 C4H6 Bicyclo[1.1.0]butane 1A1C2v
760 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
761 H2NCHCHNH2 diaminoethylene   
762 CH7N3 triaminomethane   
763 C4H8 cyclobutane 1A1D2d
764 NH2CH2CH2CH3 1-Propanamine 1A'Cs
765 P(CH3)3 trimethylphosphine 1A1C3v
766 N(SiH3)3 trisilylamine   
767 (CH3)3NH+ protonated trimethyl amine   
768 C3H7NH3+ n-propylamine, protonated 1A'Cs
769 K2O2 dipotassium dioxide   
770 C3O Tricarbon monoxide 1ΣC∞v
771 ONNO NO dimer 1Agtrans C2H
772 ONNO NO dimer 1A1cis C2V
773 S2N2 Disulfur dinitride 1AGD2h
774 CS3-- Carbonotrithioate   
775 NO3- nitrate anion 1A1'D3h
776 SO3 Sulfur trioxide 1A1'D3h
777 SO3-- Sulfate dianion   
778 S4 Sulfur tetramer   
779 S4 Sulfur tetramer   
780 S4 Sulfur tetramer   
781 HNO3 Nitric acid 1A'Cs
782 NH2NO2 nitramide 1A'Cs
783 C3H2O Propadienal   
784 C3H2O Propadienal   
785 C2H2O2 Ethanedial 1AgC2h
786 H2SO3 Sulfurous acid 1A'Cs
787 C2H3NO Nitrosoethylene   
788 CH3NCO methylisocyante   
789 HOCH2CN cyanomethanol   
790 CH3NO2 Methane, nitro- 1A'Cs
791 NH2COOH Carbamic acid 1A'Cs
792 NH2COOH Carbamic acid 1AC1
793 H3AlO3 Aluminum hydroxide   
794 CH2CHCHO Acrolein 1A'Cs
795 CH2CHCHO Acrolein   
796 NH2CONH2 Urea 1A1C2v
797 NH2COOH2+ Carbamic acid, O-protonated 1AC1
798 NH3COOH+ protonated Carbamic acid 1A'Cs
799 CH3COCH2 Acetonyl radical 2A"Cs
800 CH2C(OH)NH2 1-amino vinyl alchohol   
801 CH3C(OH)=NH Ethaninidic acid   
802 CH3CHNOH Acetaldoxime 1A'CS cis
803 HCONHCH3 N-methylformamide 1A'CS cis
804 HCONHCH3 N-methylformamide 1A'CS trans
805 CH3CSNH2 Ethanethioamide   
806 CH5N2O+ urea, N-protonated 1A'Cs
807 H2NCOHNH2+ urea, protonated 1A'Cs
808 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
809 C3H5OH Cyclopropanol 1AC1
810 C3H6O 2-Propen-1-ol 1AC1
811 C3H6O Acetone enol 1A'Cs
812 C3H6O Oxetane 1A1C2v
813 C3H6O Oxetane 1A'Cs
814 CH3CH2CHO Propanal 1A'Cs
815 CH3COCH3 Acetone 1A1C2v
816 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
817 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
818 C3H7OH 1-Propanol   
819 CH3OC2H5 Ethane, methoxy- 1A'Cs
820 Li2F2 Lithium fluoride dimer   
821 FNO2 Nitryl fluoride 1A1C2v
822 FONO Nitrosyl hypofluorite 1A'CS cis
823 ClONO chlorine nitrite 1A'CS cis
824 CF2O Carbonic difluoride 1A1C2v
825 CF2O+ Carbonic difluoride cation   
826 BF3+ boron trifluoride cation 2B2C2v
827 BF3+ boron trifluoride cation   
828 BClF2 Chlorodifluoroborane   
829 ScF3 Scandium trifluoride 1A1'D3h
830 BCl3 Borane, trichloro- 1A1'D3h
831 BCl3+ Boron Trichloride cation   
832 GaF3 Gallium trifluoride 1A1'D3h
833 GaCl3 Gallium trichloride 1A1'D3h
834 CF3- Trifluoromethyl anion 1A1C3v
835 CF3+ Trifluoromethyl cation 1A1'D3h
836 CF2Cl difluorochloromethyl radical   
837 SiF3 Silicon trifluoride radical 2A1C3v
838 SiF3+ Silicon trifluoride cation 1A1'D3h
839 CFCl2 dichlorofluoromethyl radical   
840 CBr3 tribromomethyl radical   
841 ClO2F Chloryl fluoride 1A'Cs
842 ClOOCl Dichlorine dioxide 1AC2
843 SSCl2 Thiothionyl chloride   
844 NF3 Nitrogen trifluoride 1A1C3v
845 NCl3 nitrogen trichloride 1A1C3v
846 AsCl3 Arsenous trichloride 1A1C3v
847 NBr3 Nitrogen Tribromide 1A1C3v
848 ClF3 Chlorine trifluoride 1A1'D3h
849 ClF3 Chlorine trifluoride 1A1C2v
850 HClO3 Chloric Acid 1A'Cs
851 HClO3 Chloric Acid 1AC1
852 CHF3 Methane, trifluoro- 1A1C3v
853 SiHF3 trifluorosilane   
854 CHBrF2 Methane, bromodifluoro- 1A'Cs
855 CHFClBr fluorochlorobromomethane 1AC1
856 CHBrCl2 Methane, bromodichloro- 1A'Cs
857 CHBr2F dibromofluoromethane   
858 NF3H+ protonated nitrogen trifluoride 1A1C3v
859 AsF3H+ Arsenic trifluoride, protonated   
860 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
861 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
862 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
863 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
864 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
865 C2H4F2 1,2-difluoroethane 1AgC2H anti
866 C2H4F2 1,2-difluoroethane 1AC2 gauche
867 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
868 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
869 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
870 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
871 CH2BrCH2Cl 1-bromo-2-chloroethane   
872 CH2BrCH2Cl 1-bromo-2-chloroethane   
873 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
874 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
875 CH2CHCH2F Allyl Fluoride   
876 CH2CHCH2F Allyl Fluoride   
877 CH3CHCHF trans-1-Fluoro-1-propene   
878 CH2FCH2OH 2-fluoroethanol   
879 CH2ClCH2OH 2-Chloroethanol 1A'Cs
880 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
881 CH2FCH2CH3 1-Fluoropropane 1A'Cs
882 CH2FCH2CH3 1-Fluoropropane   
883 CH3CHFCH3 2-Fluoropropane 1A'Cs
884 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
885 B5H9 pentaborane9   
886 C5H4 pentatetraene   
887 C5H6 Propellane 1A1D3h
888 C5H8 Bicyclo[1.1.1]pentane   
889 C5H8 Ethenylcyclopropane 1A'Cs
890 CH2N4 1H-Tetrazole 1A'Cs
891 C3H3N2 imidazolyl radical 2B1C2v
892 C3H3N2- imidizolyl anion 1A1C2v
893 C4H4N pyrrolide radical 2A2C2v
894 C4H4N- pyrrolide anion 1A1C2v
895 C3H4N2 1H-Imidazole 1A'Cs
896 C3H4N2 2H-Imidazole 1A1C2v
897 C3H4N2 4H-Imidazole 1A'Cs
898 C4H5N Pyrrole 1A1C2v
899 C4H6N+ pyrrole, alpha-protonated 1A'Cs
900 C4H6N+ pyrrole, beta-protonated 1A'Cs
901 C4H6N+ pyrrole, protonated 1A1C2v
902 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
903 CH3CH2CH2CN Butanenitrile 1A'Cs
904 NH(C2H5)2 diethylamine 1A'Cs
905 C3O2 Carbon suboxide 1ΣGD∞h
906 B2O3 diboron trioxide   
907 B2O3 diboron trioxide   
908 MgCO3 Magnesium Carbonate 1A1C2v
909 BeCO3 Beryllium Carbonate 1A1C2v
910 HSO4- bisulfate anion 1A'Cs
911 CHOOCHO diformyl ether   
912 C3H3NO Isoxazole 1A'Cs
913 C3H3NO Oxazole 1A'Cs
914 C3H3NS Thiazole   
915 C4H4O Furan 1A1C2
916 CH3COCCH 3-butyn-2-one 1A'Cs
917 C4H4Se selenophene   
918 CH3OCH2CN Methoxyacetonitrile 1A'Cs
919 CH3OCH2CN Methoxyacetonitrile 1AC1
920 CH3SO2NH2 methanesulfonamide 1A'Cs
921 CH2CHSCHCH2 Divinyl sulfide   
922 CH3CH2COOH Propanoic Acid 1A'Cs
923 HCOOC2H5 Ethyl formate 1A'Cs
924 C2H6O2S Dimethyl sulfone 1A1C2v
925 C4H8S Thiophene, tetrahydro- 1AC1
926 C4H10O 1-Butanol 1A'Cs
927 C4H10O Ethoxy ethane 1A1C2v
928 C4H10O Methyl propyl ether 1AC1
929 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
930 C4H9SH 1-Butanethiol   
931 BrONO2 Bromine nitrate 1A'Cs
932 CF3Cl Methane, chlorotrifluoro- 1A1C3v
933 CF2Cl2 difluorodichloromethane 1A1C2v
934 TiF4 Titanium tetrafluoride 1A1Td
935 CF3Br Bromotrifluoromethane 1A1C3v
936 GeF4 Germanium tetrafluoride 1A1Td
937 CCl4 Carbon tetrachloride 1A1Td
938 CBrCl2F bromodichlorofluoromethane   
939 CBr2ClF dibromochlorofluoromethane   
940 CBr2Cl2 dibromodichloromethane 1A1C2v
941 CFBr3 fluorotribromomethane 1A1C3v
942 CBr3Cl tribromochloromethane 1A1C3v
943 CBr4 Carbon tetrabromide 1A1Td
944 SiBr4 Silicon tetrabromide 1A1Td
945 GeBr4 Germanium tetrabromide   
946 ClOF3 Chlorine trifluoride oxide 1A'Cs
947 SF4 Sulfur tetrafluoride 1A1C2v
948 SeF4 Selenium tetrafluoride   
949 SCl4 Sulfur tetrachloride   
950 CH2ClCCCl 1,3-dichloropropyne   
951 CHCl2CCH 3,3-dichloropropyne   
952 CHCl2CHO dichloroacetaldehyde   
953 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
954 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
955 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
956 SiH3CCl3 (trichloromethyl)silane 1A1C3v
957 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
958 CH2FCH2CH2F 1,3-difluoropropane   
959 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
960 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
961 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
962 C2H2N2O Furazan   
963 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
964 NH3BF3 Amminetrifluoroboron 1A1C3v
965 C6H2 hexatriyne 1ΣgD∞h
966 C6H6 Prismane   
967 C6H6 1,2,4,5-Hexatetraene 1AgC2h
968 C6H6 Benzene 1A1gD6h
969 C6H6 Benzvalene 1A1C2v
970 C6H6 Dewar Benzene   
971 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
972 C6H6 Trimethylenecycopropane 1A'D3h
973 C6H7+ benzene, protonated 1A1C2v
974 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
975 C6H10 1,5-Hexadiene 1AgC2
976 C6H10 3-Hexyne 1A1C2v
977 C6H12 (E)-hex-3-ene 1AGCi
978 C6H12 (Z)-hex-3-ene 1AC2
979 C6H12 2,3-dimethylbut-1-ene 1A'C2
980 C6H12 hex-1-ene 1A'Cs
981 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
982 C4H2N2 Fumaronitrile 1AgC2h
983 C5H6N+ Pyridinium 1A1C2v
984 MgSO4 Magnesium Sulfate 1A1C2v
985 C3H2O3 vinylene carbonate   
986 C2H2O4 Oxalic Acid 1AgC2h
987 C2H4N2S2 Ethanedithioamide 1AGC2h
988 C2H4CO3 Ethylene carbonate 1A1C2v
989 C2H4CO3 Ethylene carbonate 1AC2
990 C2H4O4 Formic acid dimer 1AGC2h
991 C2H5NO3 Nitric acid, ethyl ester 1A'C1
992 C5H6O 2H-Pyran   
993 C5H6O Pentadienal   
994 C4H6O2 γ–Butyrolactone 1AC1
995 C3H6O3 1,3,5-Trioxane 1A1C1
996 C3H6S3 1,3,5-Trithiane 1A1C3v
997 C5H8O Cyclopentanone 1AC2
998 C5H8O Methyl cyclopropyl ketone 1A'Cs
999 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1000 C4H8O2 Ethyl acetate 1A'Cs
1001 C5H10O 2-methylbutyraldehyde 1AC1
1002 C5H10O 3-Pentanone 1A1C2v
1003 C4F2 difluorobutadiyne   
1004 ClCOClCO Oxalyl chloride 1AGC2h
1005 B2Cl4 Diboron tetrachloride 1A1D2
1006 C2ClF3 Ethene, chlorotrifluoro-   
1007 CF2CCl2 difluorodichloroethylene 1A1C2v
1008 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1009 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1010 C2Br4 tetrabromoethene   
1011 CF3OF Trifluoromethylhypofluorite 1A'Cs
1012 SiF5- silicon pentafluoride anion   
1013 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1014 PF5 Phosphorus pentafluoride 1A1'D3h
1015 SF5+ pentafluoro sulfur cation 1A1'D3h
1016 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1017 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1018 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1019 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1020 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1021 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1022 CF3COOH trifluoroacetic acid 1A'Cs
1023 C4H3ClO Furan, 2-chloro 1A'Cs
1024 C4H3ClO Furan,3-chloro 1A'Cs
1025 C4H8O2 Butanoic acid 1AC1
1026 C7H7 cycloheptatrienyl radical 2A2C2v
1027 C7H7+ cycloheptatrienyl cation 1A1'D7h
1028 CH(CN)3 tricyanomethane   
1029 HN=C=C(CN)2 Dicyanoketenimine   
1030 C5H4O2 furfural 1A'OCCO cis
1031 C5H4O2 furfural 1A'OCCO trans
1032 C6H6O 2,5-Cyclohexadienone 1A1C2v
1033 HO2CCHNH2CH2OH Serine 1AC1
1034 C5H8O2 Acetylacetone 1AC2
1035 C7H10 Norbornene   
1036 C6H12O Oxepane   
1037 F2CCCF2 tetrafluoroallene   
1038 CF3COO- trifluoro acetate anion 1A'Cs
1039 CF3COF trifluoroacetyl fluoride 1A'Cs
1040 PF6 Hexafluorophosphate neutral 2B2C2v
1041 PF6- Hexafluorophosphate ion 1A1GOh
1042 SF6 Sulfur Hexafluoride 1A1GOh
1043 SeF6 Selenium hexafluoride 1A1GOh
1044 SF5Cl sulfur chloropentafluoride 1A1C4v
1045 CF3CHF2 pentafluoroethane 1A'Cs
1046 C8H6 Calicene 1A1C2v
1047 C8H8 cubane 1A1GOh
1048 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1049 C8H16 cyclooctane 1A1D4d
1050 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1051 C6H12N2 Triethylenediamine 1A1D3
1052 S4N4 Tetrasulfur tetranitride   
1053 C6H5CHO benzaldehyde 1A'Cs
1054 C5H9NO2 Proline 1AC1
1055 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1056 C2Cl6 hexachloroethane 1A1gD3d
1057 C6H4F2 1,4-difluorobenzene 1AgD2h
1058 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1059 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1060 C6H4Cl2 1,4-dichlorobenzene   
1061 C6H5NO nitrosobenzene 1A'Cs
1062 C9H20 Nonane 1A1C2v
1063 C(CN)4 tetracyanomethane 1A1Td
1064 C3H3N3O3 cyanuric acid 1A1'D3h
1065 C3F6 hexafluoropropene   
1066 C6H3F3 Benzene trifluoride 123 1A1C2v
1067 C8H18O 1-Octanol   
1068 C10H8 Azulene 1A1C2v
1069 C10H8 naphthalene 1AgD2h
1070 C10H10 bullvalene   
1071 C10H22 Decane 1AGC2h
1072 B12H12-- Dodecahydrododecaborate(2-)   
1073 C12H8 biphenylene 1AgD2h
1074 C6H12O6 Inositol 1A1GD3d
1075 S2F10 disulphur decafluoride   
1076 C13H10 Fluorene   
1077 C14H14 Bibenzyl 1AC2
1078 C12H10N2 azobenzene 1AGC2h
1079 C6H5COC6H5 benzophenone 1AC2
1080 C19H16 Triphenylmethane 1AC3
1081 C24H12 Coronene 1A1GD6h
1082 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H+ Hydrogen atom cation h+  
5 D2 Deuterium diatomic d2  
6 HD Deuterium hydride hd  
7 H3+ hydrogen trimer cation h3+  
8 He- Helium atom anion he-  
9 HeH Helium hydride heh  
10 Li+ Lithium atom cation li+  
11 Na- Sodium atom anion na-  
12 Na+ Sodium atom cation na+  
13 K- Potassium atom anion k-  
14 K+ Potassium atom cation k+  
15 Cu Copper atom cu  
16 Cu- Copper atom anion cu-  
17 Cu+ Copper atom cation cu+  
18 LiH- lithium hydride anion lih-  
19 NaH sodium hydride nah  
20 NaH- sodium hydride anion nah-  
21 CuH Copper monohydride cuh  
22 Be- Beryllium atom anion be-  
23 Be+ Beryllium atom cation be+  
24 Mg- Magnesium atom anion mg-  
25 Mg+ Magnesium atom cation mg+  
26 Ca Calcium atom ca  
27 Ca- Calcium atom anion ca-  
28 Ca+ Calcium atom cation ca+  
29 Zn Zinc atom zn  
30 Zn- Zinc atom anion zn-  
31 Zn+ Zinc atom cation zn+  
32 BeH- berylium monohydride anion beh-  
33 BeH+ beryllium monohydride cation beh+  
34 MgH- magnesium monohydride anion mgh-  
35 MgH+ magnesium monohydride cation mgh+  
36 CaH+ Calcium monohydride cation cah+  
37 ZnH Zinc monohydride znh  
38 BeH2 beryllium dihydride beh2  
39 CaH2 Calcium Hydride cah2  
40 ZnH2 Zinc hydride znh2  
41 B- Boron atom anion b-  
42 B+ Boron atom cation b+  
43 BH- boron monohydride anion bh-  
44 BH+ boron monohydride cation bh+  
45 AlH aluminum monohydride alh  
46 AlH- aluminum monohydride anion alh-  
47 AlH+ aluminum monohydride cation alh+  
48 BH2 boron dihydride bh2  
49 BH2+ Boron dihydride cation bh2+  
50 AlH2 aluminum dihydride alh2  
51 AlH2- aluminum dihydride anion alh2-  
52 AlH2+ aluminum dihydride cation alh2+  
53 BH3 boron trihydride bh3  
54 BH3- boron trihydride anion bh3-  
55 AlH3+ aluminum trihydride cation alh3+  
56 GaH3 Gallium trihydride gah3  
57 AlH4- Aluminum tetrahydride anion alh4-  
58 C- Carbon atom anion c-  
59 C+ Carbon atom cation c+  
60 Si+ Silicon atom cation si+  
61 Ti Titanium atom ti  
62 Ti- Titanium atom anion ti-  
63 Ti+ Titanium atom cation ti+  
64 Sn Tin atom sn  
65 Sn+ Tin cation sn+  
66 CH- methylidyne anion ch-  
67 CH+ Methylidyne cation ch+  
68 SiH2 silicon dihydride sih2  
69 SiH2- silicon dihydride anion sih2-  
70 SiH2+ silicon dihydride cation sih2+  
71 SiH3- Silyl anion sih3-  
72 CD4 methane-d4 cd4  
73 CH2D2 methane-d2 ch2d2  
74 CH3D methane-d ch3d  
75 CH4+ Methane cation ch4+  
76 CHD3 methane-d3 chd3  
77 SiH4+ Silane cation sih4+  
78 SnH4 Stannane snh4  
79 N- Nitrogen atom anion n-  
80 N+ Nitrogen atom cation n+  
81 P- Phosphorus atom anion p-  
82 P+ Phosphorus atom cation p+  
83 Sb Antimony atom sb  
84 NH Imidogen nh  
85 NH- Imidogen anion nh-  
86 NH+ imidogen cation nh+  
87 PH- phosphorus monohydride anion ph-  
88 PH+ phosphorus monohydride cation ph+  
89 SbH Antimony monohydride sbh  
90 ND2 Amidogen-d2 nd2  
91 NH2- amino anion nh2-  
92 PH2 Phosphino radical ph2  
93 PH2- Phosphino anion ph2-  
94 PH2+ Phosphino cation ph2+  
95 AsH2 Arsenic dihydride ash2  
96 AsH2+ Arsenic dihydride cation ash2+  
97 ND3 Ammonia-d3 nd3  
98 SbH3 Stibine sbh3  
99 O- Oxygen atom anion o-  
100 O+ Oxygen atom cation o+  
101 Cr Chromium atom cr  
102 Te Tellurium atom te  
103 Te+ Tellurium atom cation te+  
104 DO Hydroxyl-d od  
105 DS Mercapto-d ds  
106 TeH Telluryl radical teh  
107 D2O Deuterium oxide d2o  
108 D2S Hydrogen sulfide-d2 d2s  
109 H2Te Hydrogen Telluride h2te  
110 Mn Manganese atom mn  
111 I Iodine atom iodine  
112 I- Iodine atom anion iodine-  
113 I+ Iodine atom cation iodine+  
114 DF Hydrofluoric acid-d df  
115 DCl Hydrochloric acid-d dcl  
116 HI Hydrogen iodide hi  
117 HI+ Hydrogen iodide cation hi+  
118 H2F+ dihydrogen fluoride cation h2f+  
119 H2I+ Iodonium h2i+  
120 Ne- Neon atom anion ne-  
121 Ar Argon atom ar  
122 Ar- Argon atom anion ar-  
123 Ar+ Argon atom cation ar+  
124 Fe Iron atom fe  
125 Xe Xenon atom xe  
126 NeH+ neon hydrogen cation neh+  
127 XeH+ Xenon, protonated xeh+  
128 Co Cobalt atom cobalt  
129 Ni Nickel atom ni  
130 Li2 Lithium diatomic li2  
131 Li2- lithium diatomic anion li2-  
132 NaLi- lithium sodium anion lina-  
133 NaLi+ lithium sodium cation lina+  
134 LiK Lithium Potassium lik  
135 NaK Sodium Potassium nak  
136 K2 Potassium diatomic k2  
137 Cu2 Copper diatomic cu2  
138 Be2- Beryllium diatomic anion be2-  
139 Be2+ Beryllium diatomic cation be2+  
140 Mg2 Magnesium diatomic mg2  
141 Mg2- magnesium diatomic anion mg2-  
142 Mg2+ magnesium diatomic cation mg2+  
143 Ca2 Calcium diatomic ca2  
144 B2- Boron diatomic anion b2-  
145 Al2 Aluminum diatomic al2  
146 Al2- aluminum diatomic anion al2-  
147 Al2+ aluminum diatomic cation al2+  
148 LiBH4 Lithium borohydride libh4  
149 BC- boron monocarbide anion bc-  
150 BC+ boron monocarbide cation bc+  
151 C2- carbon diatomic anion c2-  
152 SiC- silicon monocarbide anion sic-  
153 SiC+ silicon monocarbide cation sic+  
154 Si2 Silicon diatomic si2  
155 Si2- silcon diatomic anion si2-  
156 Si2+ silcon diatomic cation si2+  
157 C2H+ Ethynyl cation c2h+  
158 ZnCH2 Zinc methylene znch2  
159 CCH2 vinylidene vinylidene  
160 CuCH3 monomethyl copper cuch3  
161 ZnCH3 Zinc monomethyl znch3  
162 CH3CH methylmethylene ch3ch  
163 CH2SiH2 silaethylene ch2sih2  
164 C2H5+ Ethyl cation c2h5+  
165 CH3SiH3 methyl silane ch3sih3  
166 GeH3CH3 methyl germane geh3ch3  
167 C2H7+ Ethane, protonated c2h7+  
168 LiN+ Lithium Nitride cation lin+  
169 BeN- Beryllium mononitride anion ben-  
170 BN- boron nitride anion bn-  
171 AlN- aluminum mononitride anion aln-  
172 AlN+ aluminum mononitride cation aln+  
173 BN+ boron nitride cation bn+  
174 AlN Aluminum nitride aln  
175 CN+ Cyano cation cn+  
176 CP Carbon monophosphide cp  
177 CP- carbon monophosphide anion cp-  
178 CP+ carbon monophosphide cation cp+  
179 SiN Silicon nitride sin  
180 SiN- silicon mononitride anion sin-  
181 SiN+ silicon mononitride cation sin+  
182 SiP- Silicon monophosphide anion sip-  
183 SiP+ Silicon monophosphide cation sip+  
184 TiN Titanium mononitride tin  
185 PN- phosphorus nitride anion pn-  
186 PN+ phosphorus nitride cation pn+  
187 P2- phosphorus diatomic anion p2-  
188 P2+ phosphorus diatomic cation p2+  
189 AsN Arsenic mononitride asn  
190 AsP Arsenic monophosphide asp  
191 SbN Antimony nitride sbn  
192 As2 Arsenic diatomic as2  
193 HNB hydrogen nitrogen boron hnb  
194 HNC hydrogen isocyanide hnc  
195 HCN- Hydrogen cyanide anion hcn-  
196 HCP Phosphaethyne hcp  
197 NNH Dinitrogen monohydride nnh  
198 HPO Hydrogen phosphorus oxide hpo  
199 HPO+ Hydrogen phosphorus oxide cation hpo+  
200 CNH2+ N-protonated hydrogen isocyanide cnh2+  
201 H2CN+ hydrocyanonium cation h2cn+  
202 HCNH+ N-protonated HCN hcnh+  
203 P2H4 Diphosphine p2h4  
204 CH3PH2 Methyl phosphine ch3ph2  
205 CH3NH3+ protonated methylamine ch3nh3+  
206 LiO- lithium oxide anion lio-  
207 LiO+ lithium oxide cation lio+  
208 NaO- sodium oxide anion nao-  
209 NaO+ sodium oxide cation nao+  
210 CuO Copper Monoxide cuo  
211 BeO beryllium oxide beo  
212 BeO- Beryllium monoxide anion 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 cation ns+  
245 PO- phosphorus monoxide anion po-  
246 PO+ phosphorus monoxide cation po+  
247 PS- phosphorus monosulfide anion ps-  
248 PS+ phosphorus monosulfide cation ps+  
249 AsO Arsenic monoxide aso  
250 SO- sulfur monoxide anion so-  
251 S2- sulfur diatomic anion s2-  
252 S2+ sulfur diatomic cation s2+  
253 SeO- selenium monoxide anion seo-  
254 SeO+ selenium monoxide cation seo+  
255 SeS Selenium monosulfide ses  
256 SeS- selenium monosulfide anion ses-  
257 SeS+ selenium monosulfide cation ses+  
258 TeO Tellurium monoxide teo  
259 Se2- selenium diatomic anion se2-  
260 Se2+ selenium diatomic cation se2+  
261 Te2 Tellurium diatomic te2  
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 HOCH hydroxycarbene hoch  
273 CH3O Methoxy radical ch3o  
274 CH3S thiomethoxy ch3s  
275 NH3O Ammonia Oxide nh3o  
276 H2POH Phosphinous acid h2poh  
277 H3PO Phosphine oxide h3po  
278 H3O2+ hydrogen peroxide, protonated h3o2+  
279 CH3SeH Methane selenol ch3seh  
280 CH3OH2+ Methanol, protonated ch3oh2+  
281 H2ONH3 Water Ammonia Dimer h2onh3  
282 LiCl- lithium chloride anion licl-  
283 LiCl+ lithium chloride cation licl+  
284 NaF- sodium fluoride anion naf-  
285 KF Potassium Fluoride kf  
286 NaCl- sodium chloride anion nacl-  
287 NaCl+ sodium chloride cation nacl+  
288 KCl Potassium Chloride kcl  
289 CuF Copper monofluoride cuf  
290 LiBr- lithium bromide anion libr-  
291 LiBr+ lithium bromide cation libr+  
292 CuCl Copper monochloride cucl  
293 NaBr Sodium Bromide nabr  
294 NaBr- sodium bromide anion nabr-  
295 NaBr+ sodium bromide cation nabr+  
296 KBr Potassium Bromide kbr  
297 LiI Lithium Iodide lii  
298 NaI Sodium Iodide nai  
299 KI Potassium Iodide ki  
300 LiF- lithium fluoride anion lif-  
301 BeF Beryllium monofluoride bef  
302 BeF- Beryllium monofluoride anion bef-  
303 BeF+ Beryllium monofluoride cation bef+  
304 BeCl beryllium monochloride becl  
305 MgF Magnesium monofluoride mgf  
306 MgF- magnesium fluoride anion mgf-  
307 CaF Calcium monofluoride caf  
308 MgCl magnesium monochloride mgcl  
309 MgCl- magnesium monochloride anion mgcl-  
310 MgCl+ magnesium monochloride cation mgcl+  
311 CaCl calcium monochloride cacl  
312 ZnF- Zinc monofluoride anion znf-  
313 ZnF+ Zinc monofluoride cation znf+  
314 ZnCl Zinc monochloride zncl  
315 BeCl- beryllium monochloride anion becl-  
316 BeCl+ beryllium monochloride cation becl+  
317 BF- Boron monofluoride anion bf-  
318 BF+ Boron monofluoride cation bf+  
319 AlF- Aluminum monofluoride anion alf-  
320 AlF+ Aluminum monofluoride cation alf+  
321 BCl boron monochloride bcl  
322 BCl- boron monochloride anion bcl-  
323 BCl+ boron monochloride cation bcl+  
324 AlCl- aluminum monochloride anion alcl-  
325 AlCl+ aluminum monochloride cation alcl+  
326 BBr Boron monobromide bbr  
327 AlI Aluminum monoiodide ali  
328 CF- carbon monofluoride anion cf-  
329 CF+ carbon monofluoride cation cf+  
330 CCl carbon monochloride ccl  
331 CCl- carbon monochloride anion ccl-  
332 CCl+ carbon monochloride cation ccl+  
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 SbF Antimony monofluoride sbf  
347 SbCl Antimony monochloride sbcl  
348 FO- flourine oxide anion fo-  
349 FO+ fluorine monoxide cation fo+  
350 ClO- chlorine monoxide anion clo-  
351 SF- sulfur monofluoride anion sf-  
352 SCl- sulfur monochloride anion scl-  
353 BrO- Bromine monoxide anion bro-  
354 IO Iodine monoxide io  
355 ClF- clorine monofluoride anion clf-  
356 BrF- bromine fluoride anion brf-  
357 BrF+ bromine fluoride cation brf+  
358 BrCl- bromine chloride anion brcl-  
359 BrCl+ bromine chloride cation brcl+  
360 IF Iodine monofluoride if  
361 ICl Iodine monochloride icl  
362 IBr Iodine monobromide ibr  
363 I2 Iodine diatomic i2  
364 I2+ Iodine diatomic cation i2+  
365 HCCl Chloromethylene hccl  
366 CHBr bromomethylene chbr  
367 DOCl Hypochlorous acid-d docl  
368 HOI Hypoiodous acid hoi  
369 FHF Hydrogen difluoride fhf  
370 FHF- Hydrogen difluoride anion fhf-  
371 NH2F monofluoroamine nh2f  
372 H2F2 Hydrogen fluoride dimer h2f2  
373 CD3Cl methyl chloride d3 cd3cl  
374 CH3I methyl iodide ch3i  
375 SiH3I Silyl Iodide sih3i  
376 Ne2 Neon diatomic ne2  
377 C3+ carbon trimer cation c3+  
378 C3H3 Propargyl radical propargyl  
379 C3H3- Propargyl anion c3h3-  
380 C3H3+ cyclopropenyl cation cpr+  
381 C3H3+ Propargyl cation c3h3+  
382 C3H5+ Allyl cation allyl+  
383 Zn(CH3)2 dimethyl zinc dmz  
384 SiH2(CH3)2 dimethylsilane dms  
385 CuCN Copper cyanide cucn  
386 CN2 3H-Diazirin-3-ylidene cn2  
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 NHCHNH2 aminomethanimine cn2h4  
394 C2H5N Aziridine c2h5n  
395 CH2CHNH2 aminoethene aminoethene  
396 CH2NCH3 N-methylmethanimine nmm  
397 CH3CHNH ethanimine ethanimine  
398 NH2BHNH2 diaminoborane nh2bhnh2  
399 NH2CH2NH2 diaminomethane nh2ch2nh2  
400 CH3NHCH3 Dimethylamine ch3nhch3  
401 NH2CH2NH3+ diaminoethane, protonated pdam  
402 CNO- fulminate cno-  
403 NCO- cyanate nco-  
404 SCN thiocyanato radical scn  
405 SCN- thiocyanide anion scn-  
406 BO2 Boron dioxide bo2  
407 BO2- Boron dioxide anion bo2-  
408 BO2+ Boron dioxide cation bo2+  
409 N2O+ Nitrous oxide cation n2o+  
410 NNS Nitrogen sulfide nns  
411 PPO Phosphorus oxide phosphide ppo  
412 CO2- Carbon dioxide anion co2-  
413 OCS+ Carbonyl sulfide cation cos+  
414 SiO2 silicon dioxide sio2  
415 CS2+ Carbon disulfide cation cs2+  
416 GeS2 Germanium disulfide ges2  
417 SCTe Carbon sulfide Telluride scte  
418 NO2- Nitrogen dioxide anion no2-  
419 PO2 Phosphorus dioxide po2  
420 PO2- Phosphorus dioxide anion po2-  
421 PO2+ Phosphorus dioxide cation po2+  
422 O3- Ozone anion o3-  
423 O3+ Ozone cation o3+  
424 SO2- Sulfur dioxide anion so2-  
425 SO2+ Sulfur dioxide cation so2+  
426 TeO2 Tellurium Dioxide teo2  
427 CS2H+ Carbon disulfide, protonated cs2h+  
428 HNCO Isocyanic acid hnco  
429 HOCN cyanic acid hocn  
430 HCO2- formate anion hco2-  
431 HNNO nitrosoazane hnno  
432 HOCO+ Hydrocarboxyl cation hoco+  
433 HNO2 Nitrous acid hno2  
434 HNO2+ nitrous acid cation hno2+  
435 CH2CO+ Ketene cation ch2co+  
436 HCCOH ethynol hccoh  
437 Mg(OH)2 Magnesium dihydroxide h2mgo2  
438 CH2O2 Dioxirane diox  
439 H2O3 Hydrogen trioxide h2o3  
440 NaOCH3 Sodium methoxide naoch3  
441 CH2CHO Vinyloxy radical ch2cho  
442 CH3CO Acetyl radical ch3co  
443 CH3CO- Acetyl anion ch3co-  
444 CH3CO+ acetyl cation ch3co+  
445 CH2OOH CH2OOH radical ch2ooh  
446 CH3OO methylperoxy radical ch3oo  
447 CH3OO- methylperoxy anion ch3oo-  
448 CH3OO+ methylperoxy cation ch3oo+  
449 CH2CHOH ethenol ch2choh  
450 H2CONH2+ protonated formamide h2conh2+  
451 NH3CHO+ Formamide, N-Protonated nh3cho+  
452 CH2(OH)2 methanediol ch2o2h2  
453 CH3OOH Methyl peroxide ch3ooh  
454 H2OH2CO water formaldehyde dimer h2oh2co  
455 CH3CH2O Ethoxy radical ethoxy  
456 CH3OCH2 methoxymethyl radical ch3och2  
457 CH3OHH2O methanol water dimer ch3ohh2o  
458 H2OCH3OH water methanol dimer h2och3oh  
459 ZnF2 Zinc difluoride znf2  
460 FCN Cyanogen fluoride fcn  
461 ClCN chlorocyanogen clcn  
462 ICN Cyanogen iodide icn  
463 BeF2 Beryllium fluoride bef2  
464 MgF2 Magnesium fluoride mgf2  
465 BeCl2 Beryllium chloride becl2  
466 MgCl2 Magnesium dichloride mgcl2  
467 CaCl2 Calcium Chloride cacl2  
468 ZnCl2 Zinc dichloride zncl2  
469 CaF2 Calcium difluoride caf2  
470 BrNO Nitrosyl bromide brno  
471 INO Nitrosyl iodide ino  
472 CF2- Difluoromethylene anion cf2-  
473 CF2+ Difluoromethylene cation cf2+  
474 CCl2 dichloromethylene ccl2  
475 CCl2- dichloromethylene anion ccl2-  
476 CCl2+ dichloromethylene cation ccl2+  
477 SiCl2 Dichlorosilylene sicl2  
478 GeF2 Germanium difluoride gef2  
479 FOO Dioxygen monofluoride radical foo  
480 ClOO chloroperoxy radical cloo  
481 ClOO+ chloroperoxy cation cloo+  
482 OClO+ Chlorine dioxide cation oclo+  
483 ClS2 Sulfur chloride cls2  
484 NF2 Difluoroamino radical nf2  
485 NF2+ Difluoroamino cation nf2+  
486 F2O Difluorine monoxide f2o  
487 SF2+ sulfur difluoride cation sf2+  
488 Cl2O Dichlorine monoxide cl2o  
489 SCl2 Sulfur dichloride scl2  
490 BrOCl Bromine hypochlorite brocl  
491 BrOBr Bromine oxide brobr  
492 F3- trifluoride anion f3-  
493 Cl3- trichloride anion cl3-  
494 I3- triiodide i3-  
495 HCCF+ fluoroacetylene cation hccf+  
496 HFCO formyl fluoride hfco  
497 COHCl Formyl chloride cohcl  
498 COHBr Formyl bromide cohbr  
499 BHF2 Difluoroborane bhf2  
500 BHCl2 Borane, dichloro- bhcl2  
501 HOClO Chlorous acid hoclo  
502 CH2FCl fluorochloromethane ch2fcl  
503 CH2FI fluoroiodomethane ch2fi  
504 CH2ClI chloroiodomethane ch2cli  
505 CH2BrI bromoiodomethane ch2bri  
506 CH2I2 Diiodomethane ch2i2  
507 CH2CHF+ fluoroethene cation ch2chf+  
508 C2H3Cl Ethene, chloro- ch2chcl  
509 C2H3Br vinyl bromide c2h3br  
510 C2H3I Vinyl iodide c2h3i  
511 CH3OCl methyl hypochlorite ch3ocl  
512 C2H5F fluoroethane c2h5f  
513 CH3CH2Cl Ethyl chloride c2h5cl  
514 CH3SiFH2 fluoromethylsilane ch3sifh2  
515 C2H5I Ethyl iodide c2h5i  
516 KrF2 Krypton difluoride krf2  
517 XeF2 Xenon difluoride xef2  
518 C4+ Carbon tetramer cation c4+  
519 C2H3CCH 1-Buten-3-yne c2h3cch  
520 C4H4 cyclobutadiene cbd  
521 H2CCCCH2 Butatriene h2cccch2  
522 C4H6 Cyclobutene c822355  
523 C4H6 Methylenecyclopropane c6142730  
524 CH2CCHCH3 1,2-Butadiene butad12  
525 CH2CHCHCH2 1,3-Butadiene c106990  
526 CH3CCCH3 2-Butyne c503173  
527 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
528 CH3CHCHCH3 2-Butene, (E)- bute2e  
529 CH3CHCHCH3 2-Butene, (Z)- bute2z  
530 B(CH3)3 trimethylborane bme3  
531 Al(CH3)3 trimethyl aluminum tma  
532 C(CH3)3 Tert-butyl radical tbutyl  
533 CH2CH(CH3)2 Isobutyl radical isobutyl  
534 CH3CHCH2CH3 2-Butyl radical butyl2  
535 CH3CH(CH3)CH3 Isobutane isobutane  
536 SiH(CH3)3 trimethylsilane trimsi  
537 C2N2+ Cyanogen cation c2n2+  
538 P4 Phosphorus tetramer p4  
539 HCCCN Cyanoacetylene hcccn  
540 C3H3N acrylonitrile ch2chcn  
541 CH5N3 Guanidine guanidine  
542 CH6N3+ guanidinium ch6n3+  
543 C3H7N Cyclopropylamine cpram  
544 C3H7N Azetidine azet  
545 C2H8N2 Ethylenediamine ethdiam  
546 CH3NHNHCH3 dimethyl hydrazine dmh  
547 CH3CH(NH2)CH3 2-Propanamine pram2  
548 N(CH3)3 Trimethylamine trimeam  
549 As(CH3)3 trimethyl arsine tmas  
550 Li2O2 dilithium dioxide li2o2  
551 B2O2 Diboron dioxide b2o2  
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 TeO3 Tellurium trioxide teo3  
559 HCO3- bicarbonate anion hco3-  
560 HSO3 Hydroxysulfonyl radical hso3  
561 C2H2CO cyclopropenone c2h2co  
562 HCCCHO 2-propynal hcccho  
563 C2H2O2+ Ethanedial cation c2h2o2+  
564 H2CO3 Carbonic acid h2co3  
565 H2CS3 thiocarbonic acid h2cs3  
566 H2NO3+ Nitric Acid, Protonated h2no3+  
567 CH3COO- acetate anion ch3coo-  
568 CH3ONO Methyl nitrite ch3ono  
569 H3BO3 Boric acid h3bo3  
570 H3CO3+ carbonic acid, protonated h3co3+  
571 C3H4O 2-Propyn-1-ol c107197  
572 C3H4O allenol c9000071  
573 C3H4O Cyclopropanone cpone  
574 C3H4O Methylketene c6004440  
575 NH2CONH2+ Urea cation urea+  
576 NH2CSNH2 Thiourea thiourea  
577 C2H4O2 1,3-dioxetane c2h4o2  
578 CH3COOH Acetic acid ch3cooh  
579 CH3OCHO methyl formate ch3ocho  
580 CHOCH2OH hydroxy acetaldehyde haa  
581 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
582 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
583 HCOOHH2O Formic acid water dimer hcoohh2o  
584 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
585 CH3CONH2 Acetamide acetamide  
586 C2H5OO ethylperoxy radical c2h5oo  
587 C3H6O Propylene oxide prox  
588 C3H6S Thietane thietane  
589 C3H6S Thiirane, methyl- methiirane  
590 CH3CSCH3 Thioacetone ch3csch3  
591 C2H6O2 1,2-Ethanediol ethdiol  
592 CH3OOCH3 dimethylperoxide dmp  
593 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
594 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
595 CH3COHCH3+ acetone, protonated acetoneh+  
596 CH3CHOHCH3 Isopropyl alcohol isoproh  
597 C3H7SH 1-Propanethiol prsh  
598 CH3CHSHCH3 2-Propanethiol isoprsh  
599 CH3SCH2CH3 Ethane, (methylthio)- etsme  
600 H2OCH3OCH3 water dimethylether dimer h2och3och3  
601 Na2F2 Sodium Fluoride Dimer na2f2  
602 Na2Cl2 Disodium dichloride na2cl2  
603 C2F2 difluoroacetylene c2f2  
604 C2Cl2 dichloroacetylene c2cl2  
605 C2Cl2+ dichloroacetylene cation c2cl2+  
606 ClNO2 Nitryl chloride clno2  
607 BrONO Bromine nitrite brono  
608 N2F2 (Z)-Difluorodiazene n2f2_z  
609 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
610 COFCl Carbonic chloride fluoride cofcl  
611 CCl2O Phosgene cl2co  
612 Cl2CS Thiophosgene cl2cs  
613 COBr2 Carbonic dibromide cobr2  
614 BF3 Borane, trifluoro- bf3  
615 BF3- Borane, trifluoro- anion bf3-  
616 AlF3 Aluminum trifluoride alf3  
617 AlF2Cl Aluminum chloride difluoride alclf2  
618 AlFCl2 Aluminum dichloride fluoride alcl2f  
619 AlCl3 Aluminum trichloride alcl3  
620 BBr3 Boron tribromide bbr3  
621 AlBr3 Aluminum Bromide albr3  
622 ClO3 Chlorine trioxide clo3  
623 ClO3- chlorate anion clo3-  
624 BrO3- Bromate anion bro3-  
625 CF3 Trifluoromethyl radical cf3  
626 CCl3 Trichloromethyl radical ccl3  
627 CCl3- Trichloromethyl anion ccl3-  
628 CCl3+ Trichloromethyl cation ccl3+  
629 SiCl3 trichlorosilyl radical sicl3  
630 SiCl3+ trichlorosilyl cation sicl3+  
631 FOOF Perfluoroperoxide foof  
632 F2SO Thionyl Fluoride f2so  
633 FSSF Difluorodisulfane fssf  
634 S2F2 Thio-thionyl fluoride s2f2  
635 SOCl2 thionyl chloride socl2  
636 SeOCl2 selenium oxychloride seocl2  
637 NF3- Nitrogen trifluoride anion nf3-  
638 NF3+ Nitrogen trifluoride cation nf3+  
639 PF3 Phosphorus trifluoride pf3  
640 AsF3 Arsenic trifluoride asf3  
641 PCl3 Phosphorus trichloride pcl3  
642 SbF3 Antimony Trifluoride sbf3  
643 SbCl3 Antimony Trichloride sbcl3  
644 PBr3 Phosphorus tribromide pbr3  
645 AsBr3 Arsenic tribromide asbr3  
646 NI3 Nitrogen triiodide ni3  
647 PI3 Phosphorus triiodide pi3  
648 ClSSCl Disulfur dichloride s2cl2  
649 BrF3 Bromine trifluoride brf3  
650 IF3 iodone trifluoride if3  
651 CHF2Cl difluorochloromethane chf2cl  
652 CHFCl2 fluorodichloromethane chfcl2  
653 CDCl3 trichloromethane-d cdcl3  
654 SiHCl3 Trichlorosilane sihcl3  
655 CHF2I difluoroiodomethane chf2i  
656 CHFClI fluorochloroiodomethane chfcli  
657 CHCl2I dichloroiodomethane chcl2i  
658 CHClBr2 Methane, dibromochloro- chclbr2  
659 CHBr3 bromoform chbr3  
660 CHI3 Iodoform chi3  
661 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
662 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
663 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
664 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
665 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
666 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
667 C2H2Br2 1,1-dibromoethene c2h2br2  
668 CH2FCHO Fluoroacetaldehyde ch2fcho  
669 CH3COF Acetyl fluoride ch3cof  
670 CH2ClCHO chloroacetaldehyde ch2clcho  
671 CH3COCl Acetyl Chloride ch3cocl  
672 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
673 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
674 CH2CFCH3 2-fluoropropene 2fpro  
675 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
676 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
677 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
678 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
679 CH3CH2CH2Br n-propyl bromide prbr  
680 CH3CHBrCH3 i-propyl bromide iprbr  
681 C3H9O+ trimethyl oxonium cation c3h9o+  
682 C5H5 cyclopentadienyl radical c5h5  
683 C5H5- cylopentadienyl anion c5h5-  
684 C5H6 1,3-Cyclopentadiene c542927  
685 C5H6 1-Buten-3-yne, 2-methyl- c78808  
686 C5H6 3-Penten-1-yne, (E)- c2004695  
687 C5H6 3-Penten-1-yne, (Z)- c1574409  
688 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
689 C5H6 Cyclopropylacetylene c6746947  
690 C5H7 1,3-pentadienyl radical pdyl  
691 C5H7 cyclopentenyl radical cpyl  
692 C5H8 1,2-Butadiene, 3-methyl- c598254  
693 C5H8 1,2-Pentadiene c591957  
694 C5H8 1,3-Butadiene, 2-methyl- c78795  
695 C5H8 1,3-Pentadiene, (E)- c2004708  
696 C5H8 1,3-Pentadiene, (Z)- c1574410  
697 C5H8 1,4-Pentadiene c591935  
698 C5H8 1-pentyne a1pentyne  
699 C5H8 2,3-Pentadiene c591968  
700 C5H8 Cyclobutane, methylene- c1120565  
701 C5H8 Cyclopentene c142290  
702 CH3CCCH2CH3 2-Pentyne 2pentyne  
703 C5H10 1-Butene, 2-methyl- c563462  
704 C5H10 2-Butene, 2-methyl- c513359  
705 C5H10 2-Pentene, (E)- c646048  
706 C5H10 2-Pentene, (Z)- c627203  
707 C5H10 Cyclopentane c287923  
708 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
709 CH2CHCH2CH2CH3 1-pentene pentene  
710 C5H11 2-Methylbut-2-yl radical c4348350  
711 C5H12 Butane, 2-methyl- buta2  
712 C5H12 Pentane pentane  
713 C5H12 Propane, 2,2-dimethyl- neopentane  
714 Si(CH3)4 tetramethylsilane tms  
715 N2O3 Dinitrogen trioxide n2o3  
716 C3H2N2 Malononitrile c3h2n2  
717 C2H3N3 1H-1,2,4-Triazole c288880  
718 C3H4N2 1H-Pyrazole 1hpyraz  
719 C4H5N (E)-2-Butenenitrile c627269  
720 C4H5N (Z)-2-Butenenitrile c1190767  
721 C4H5N 2H-pyrrole pyrrole2  
722 C4H5N 3H-pyrrole pyrrole3  
723 C4H5N Cyclopropanecarbonitrile c5500210  
724 CH2CHCH2CN Allylcyanide ch2chch2cn  
725 C3H6N2 3-Aminopropionitrile c151188  
726 C5H8 Bicyclo[2.1.0]pentane c185944  
727 C5H8 Spiropentane c157404  
728 C4H9N Cyclobutylamine cbam  
729 C4H9N Pyrrolidine pyrrolidine  
730 C3H10N2 1,2-Diaminopropane diampr12  
731 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
732 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
733 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
734 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
735 NC4H12+ tetramethyl ammonium cation nc4h12+  
736 C3O2+ Carbon suboxide cation c3o2+  
737 CaCO3 Calcium Carbonate caco3  
738 ONONO Nitrosyl nitrite onono  
739 PO4--- phosphate po4---  
740 SO4-- sulfate so4--  
741 HOONO2 peroxy nitric acid hoono2  
742 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
743 C3H2O2 Propiolic acid c3h2o2  
744 CHOCOOH oxo acetic acid oaa  
745 H2SO4 Sulfuric acid h2so4  
746 H2SeO4 Selenic acid h2seo4  
747 CH3C(O)OO acetyl peroxy radical ch3coo2  
748 CH3NO3 Methyl nitrate ch3no3  
749 H3PO4 Phosphoric Acid h3po4  
750 C4H4O+ Furan cation furan+  
751 C4H4S Thiophene furans  
752 C3H4O2 β–Propiolactone beta  
753 C3H4O2 2-Propenoic acid propenoic2  
754 C3H4O2 Methyl glyoxal megly  
755 C3H4O2 propanedial propanedial  
756 C3H4O2 propenalol propenalol  
757 HOCHCCHOH allenediol aldiol  
758 C2H4O3 1,2,3-trioxolane c2h4o3  
759 C2H4O3 trioxolane124 triox  
760 HOCH2COOH Hydroxyacetic acid hac  
761 CH2CHCONH2 Acrylamide c79061  
762 CH5N3S Hydrazinecarbothioamide c79196  
763 H2NCH2COOH Glycine glycine  
764 C4H6O cis-2-butenal butenal2c  
765 C4H6O Cyclobutanone cbutone  
766 C4H6O Furan, 2,3-dihydro- furan23h  
767 C4H6O Furan, 2,5-dihydro- furan25h  
768 CH2CHOCHCH2 Vinyl ether vinylether  
769 CHOCHCHCH3 2-Butenal butenal2  
770 C4H6S Thiophene, 2,3-dihydro- thiop23h  
771 C4H6S Thiophene, 2,5-dihydro- thiop25h  
772 C2H6N2O Urea, methyl- c598505  
773 C3H6O2 1,3-Dioxolane dioxolane  
774 CH3COOCH3 methyl acetate aame  
775 CH3SSSCH3 dimethyl trisulfide c2h6s3  
776 C3H7NO dimethylformamide dmf  
777 C3H7NO Propanamide propanam  
778 C2H3OC2H5 Ethene, ethoxy- c109922  
779 C4H8O Cyclobutanol c2919235  
780 C4H8O Furan, tetrahydro- thf  
781 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
782 CH3COCH2CH3 2-Butanone buta2one  
783 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
784 CHOCH2CH2CH3 Butanal butanal  
785 C3H8O2 1,3-Propanediol c504632  
786 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
787 C3H8O2 Methane, dimethoxy- c109875  
788 C3H8O2 Propylene glycol c57556  
789 C3H8S2 1,3-Propanedithiol c109808  
790 C4H10O 1-Propanol, 2-methyl- c78831  
791 C4H10O 2-Butanol, (.+/-.)- butanol2  
792 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
793 C4H10O Propane, 2-methoxy- c598538  
794 C4H10O+ 1-Butanol cation butanol1+  
795 C2H5SC2H5 Diethyl sulfide etset  
796 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
797 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
798 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
799 FNO3 Fluorine nitrate fno3  
800 ClONO2 Chlorine nitrate clono2  
801 TiCl4 Titanium tetrachloride ticl4  
802 ClO4- perchlorate anion clo4-  
803 BF4- tetrafluoroboron anion bf4-  
804 ClFO3 Perchloryl fluoride clfo3  
805 SO2F2 Sulfuryl fluoride so2f2  
806 SO2Cl2 Sulfuryl chloride so2cl2  
807 F3NO Nitrogen trifluoride oxide f3no  
808 F3PO Phosphoryl fluoride pf3o  
809 Cl3PO Phosphoryl chloride pcl3o  
810 CF4 Carbon tetrafluoride cf4  
811 SiF4 Silicon tetrafluoride sif4  
812 CFCl3 Trichloromonofluoromethane cfcl3  
813 CCl4+ Carbon tetrachloride cation ccl4+  
814 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
815 SiCl4 Silane, tetrachloro- sicl4  
816 CF3I trifluoroiodomethane cf3i  
817 CBrCl3 Methane, bromotrichloro- cbrcl3  
818 CBr2F2 Methane, dibromodifluoro- cbr2f2  
819 GeCl4 Germanium Tetrachloride gecl4  
820 CCl3I trichloroiodomethane ccl3i  
821 CFClBrI fluorochlorobromoiodomethane cfclbri  
822 CF2I2 difluorodiiodomethane cf2i2  
823 CCl2I2 dichlorodiiodomethane ccl2i2  
824 CBr3I tribromoiododmethane cbr3i  
825 CI4 tetraiodomethane ci4  
826 SiI4 silicon tetraiodide sii4  
827 C2HF3 Trifluoroethylene c2hf3  
828 C2HF3+ Trifluoroethylene cation c2hf3+  
829 CHClCCl2 Trichloroethylene chclccl2  
830 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
831 HClO4 perchloric acid hclo4  
832 HSO3F Fluorosulfonic acid hso3f  
833 CF3OH trifluoromethanol cf3oh  
834 CHClCCHCl 1,3-dichloroallene chclcchcl  
835 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
836 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
837 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
838 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
839 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
840 SiCl3CH3 methyltrichlorosilane sicl3ch3  
841 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
842 NH3BCl3 Amminetrichloroboron nh3bcl3  
843 C3H5ClO Oxirane, (chloromethyl)- c106898  
844 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
845 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
846 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
847 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
848 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
849 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
850 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
851 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
852 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
853 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
854 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
855 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
856 C4H9F 1-fluorobutane butaf1  
857 CH3CHFCH2CH3 2-fluorobutane butaf2  
858 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
859 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
860 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
861 XeF4 Xenon tetrafluoride xef4  
862 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
863 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
864 C6H4 Benzyne benzyne  
865 C6H5 phenyl phenyl  
866 C6H5- phenyl anion phenyl-  
867 C6H6 2,4-Hexadiyne hexadiyne  
868 C6H6 3,4-Dimethylenecyclobutene cb34m  
869 C6H6+ Benzene cation c6h6+  
870 C6H8 (E)-hexa-1,3,5-triene c821078  
871 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
872 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
873 C6H8 1,3-Cyclohexadiene cyhexadiene13  
874 C6H8 1,4-Cyclohexadiene cyhexadiene14  
875 C6H8 3-Methylenecyclopentene c930267  
876 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
877 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
878 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
879 C6H10 1,3-Hexadiene, (E)- hexdi13e  
880 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
881 C6H10 1,4-Hexadiene, (E)- hexdi14t  
882 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
883 C6H10 1-Butyne, 3,3-dimethyl- c917920  
884 C6H10 1-Hexyne hexyne1  
885 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
886 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
887 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
888 C6H10 2-Hexyne c764352  
889 C6H10 cyclohexene cyclohexene  
890 C6H10 Cyclopentene, 1-methyl- c693890  
891 C6H10 Cyclopentene, 3-methyl- c1120623  
892 C6H10 Cyclopentene, 4-methyl- c1759815  
893 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
894 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
895 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
896 C6H12 (E)-2-Hexene e2hexene  
897 C6H12 (E)-3-methylpent-2-ene c616126  
898 C6H12 (Z)-3-methylpent-2-ene c922623  
899 C6H12 (Z)-hex-2-ene z2hexene  
900 C6H12 2,3-dimethyl-but-2-ene tmeet  
901 C6H12 3-methylenepentane c760214  
902 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
903 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
904 C6H12 Cyclohexane cyclohexane  
905 C6H12 Cyclopentane, methyl- c96377  
906 C6H12 Ethylcyclobutane c4806615  
907 C6H14 Butane, 2,2-dimethyl- buta22  
908 C6H14 Butane, 2,3-dimethyl- buta23  
909 C6H14 Hexane hexane  
910 C6H14 Pentane, 2-methyl- penta2  
911 C6H14 Pentane, 3-methyl- penta3  
912 C4N2 2-Butynedinitrile c4n2  
913 C2H2N4 sym-tetrazine ttz  
914 C3H3N3 1,3,5-Triazine triazine135  
915 CH3N5 5-Aminotetrazole c4418615  
916 C4H4N2 1,3-Diazine diazine13  
917 C4H4N2 Pyrazine pyrazine  
918 C4H4N2 Pyridazine pyridazine  
919 C4H4N2 Succinonitrile c110612  
920 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
921 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
922 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
923 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
924 C5H5N E-2,4-pentadienenitrile bdcn  
925 C5H5N Pyridine pyridine  
926 B3N3H6 borazine borazine  
927 C6H6 Fulvene fulvene  
928 C4H6N2 1H-Imidazole, 2-methyl- c693981  
929 C5H7N (E)-2-Pentenenitrile c26294984  
930 C5H7N (E)-3-Pentenenitrile c16529661  
931 C5H7N (Z)-2-Pentenenitrile c25899507  
932 C5H7N 1H-Pyrrole, 1-methyl- c96548  
933 C5H7N Cyclobutanecarbonitrile c4426113  
934 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
935 C5H9N Butanenitrile, 2-methyl- c18936179  
936 C5H9N Pentanenitrile c110598  
937 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
938 C6H10 Bicyclo[3.1.0]hexane c285585  
939 C5H11N Cyclopentanamine cypentam  
940 C5H11N Piperidine piper  
941 C4H12N2 1,2-Butanediamine c4426486  
942 C4H12N2 2-Methyl-1,2-propanediamine c811938  
943 Li2CO3 Lithium Carbonate li2co3  
944 Na2CO3 Sodium Carbonate na2co3  
945 C2O4-- oxalate anion c2o4  
946 N2O4 Dinitrogen tetroxide n2o4  
947 C2H3NO3 Oxamic acid oxamic  
948 C4H4O2 2(5H)-Furanone furanone  
949 C4H4O2 2-Oxetanone, 4-methylene- c674828  
950 C2H4N2O2 Oxalamide oxalamide  
951 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
952 C3H4S3 1,3-Dithiolane-2-thione c822388  
953 C4H5NO 3-Methylisoxazole isox3m  
954 C4H5NO Isoxazole, 5-methyl- c5765446  
955 C4H5NS 4-Methylthiazole c693958  
956 C5H6O 2-methylfuran furan2m  
957 C5H6O 3-Methylfuran furan3m  
958 C5H6S Thiophene, 2-methyl- c554143  
959 C5H6S Thiophene, 3-methyl- c616444  
960 C4H6O2 2,3-Butanedione c431038  
961 C4H6O2 2-Propenoic acid, methyl ester c96333  
962 C4H6O2 Crotonic Acid crot  
963 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
964 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
965 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
966 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
967 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
968 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
969 C4H6OS Vinyl sulfoxide c1115157  
970 CH6N4S Carbonothioic dihydrazide thiacarb  
971 C2H6N2O2 (E)-Azodioxymethane c37765154  
972 C2H6N2O2 Dimethylnitroamine c4164287  
973 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
974 C2H6O3S Sulfurous acid, dimethyl ester c616422  
975 C4H7NO 2-Pyrrolidinone c616455  
976 C4H7NO Ethoxyacetonitrile etoaccn  
977 C4H7NO Methacrylamide c79390  
978 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
979 HCONH2CN2H4 formamide aminomethanimine dimer d13  
980 C3H7ONO Propyl nitrite prono  
981 CH3CH(CH3)ONO Isopropyl nitrite c541424  
982 CH3CH(NH2)COOH Alanine alanine  
983 CH3NHCH2COOH Sarcosine sarcosine  
984 NH2CH2CH2COOH β–alanine betaalanine  
985 NH2COOC2H5 Urethane urethane  
986 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
987 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
988 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
989 NH2CONHC2H5 Urea, ethyl- c625525  
990 C4H8O2 1,3-Dioxane dioxan13  
991 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
992 C4H8O2 1,4-Dioxane dioxan14  
993 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
994 C4H8OS s-Ethyl thioacetate c625605  
995 C3H8O3 1,2,3-Propanetriol glycerin  
996 C3H8O2S (Methylsulfonyl)ethane c594434  
997 C4H9NO Butanamide c541355  
998 C4H9NO Propanamide, 2-methyl- c563837  
999 C5H10O 2-Butanone, 3-methyl- c563804  
1000 C5H10O 2H-Pyran, tetrahydro- c142687  
1001 C5H10O 2-Pentanone mpk  
1002 C5H10O Cyclopentanol c96413  
1003 C5H10O Oxetane, 3,3-dimethyl- c6921353  
1004 C5H10O Pentanal pal  
1005 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
1006 C5H10S 3-Ethylthio-1-propene c5296628  
1007 C5H10S Cyclopentanethiol c1679078  
1008 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
1009 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
1010 C4H10O2 1,1-Dimethoxyethane c534156  
1011 C4H10O2 1,3-Butanediol budiol13  
1012 C4H10O2 1,4-Butanediol budiol14  
1013 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
1014 C4H10OS Diethyl sulfoxide c70291  
1015 C4H10S2 1,4-Butanedithiol budisl14  
1016 C4H11NO Diethylhydroxylamine c3710847  
1017 C5H12O 1-Butanol, 2-methyl- c137326  
1018 C5H12O 1-Butanol, 3-methyl- c123513  
1019 C5H12O 1-Pentanol pentanol1  
1020 C5H12O 2-Butanol, 3-methyl- c598754  
1021 C5H12O 2-Pentanol peol2  
1022 C5H12O 3-Pentanol pentan3ol  
1023 C5H12O Butane, 1-methoxy- meobu  
1024 C5H12O Propane, 1-ethoxy- proet  
1025 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1026 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1027 C5H12S 1-Butanethiol, 3-methyl- c541311  
1028 C5H12S 1-Pentanethiol c110667  
1029 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1030 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1031 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1032 C5H12S Butane, 1-(methylthio)- c628295  
1033 C5H12S Ethyl propyl sulfide c4110503  
1034 C5H12S Propane, 2-(ethylthio)- c5145993  
1035 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1036 CF3CN Acetonitrile, trifluoro- cf3cn  
1037 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1038 B2F4 Diboron tetrafluoride b2f4  
1039 C2F4 Tetrafluoroethylene c2f4  
1040 C2F4+ Tetrafluoroethylene cation c2f4+  
1041 C2FCl3 fluorotrichloroethene c2fcl3  
1042 C2Cl4 Tetrachloroethylene c2cl4  
1043 AsF5 Arsenic pentafluoride asf5  
1044 PCl5 Phosphorus pentachloride pcl5  
1045 SbCl5 Antimony pentachloride sbcl5  
1046 BrF5 bromine pentafluoride brf5  
1047 ClF5 chlorinepentafluoride clf5  
1048 IF5 pentafluoroiodine if5  
1049 CF3CHO trifluoroacetaldehyde cf3cho  
1050 CCl3CHO trichloroacetaldehyde ccl3cho  
1051 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1052 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1053 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1054 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1055 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1056 C4H8Cl2 1,4-Dichlorobutane c110565  
1057 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1058 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1059 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1060 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1061 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1062 C5H11Cl Pentane, 1-chloro- pencl1  
1063 C6H5CH2 benzyl radical benzyl  
1064 C6H5CH3 toluene toluene  
1065 C7H8 cycloheptatriene cht  
1066 C7H8 Norbornadiene norbor  
1067 C7H8 Quadricyclane qucy  
1068 C7H12 Norbornane nor  
1069 C7H14 cycloheptane c7h14  
1070 C7H16 2-methylhexane 2mhex  
1071 C7H16 3-methylhexane hex3m  
1072 C7H16 heptane heptane  
1073 C6H7N 2-Methylpyridine mp  
1074 C6H5NH2 aniline aniline  
1075 C6H13N 2-Methylpiperidine pip2m  
1076 C6H13N cyclohexanamine cham  
1077 C6H15N triethylamine tea  
1078 N2O5 Dinitrogen pentoxide n2o5  
1079 C4H2O3 Maleic Anhydride malan  
1080 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1081 C6H5O phenoxy radical phenoxy  
1082 C5H5NO 2(1H)-Pyridinone c72762006  
1083 C5H5NO 2(3H)-Pyridinone c9000048  
1084 C5H5NO 2(5H)-Pyridinone c9000037  
1085 C5H5NO 2-Pyridinol c109104  
1086 C5H5NO 3(2H)-Pyridinone c9000004  
1087 C5H5NO 3(4H)-Pyridinone c9000026  
1088 C5H5NO 3(6H)-Pyridinone c9000015  
1089 C5H5NO 3-Pyridinol c109002  
1090 C5H5NO 4(1H)-Pryidinone c9000060  
1091 C5H5NO 4(3H)-Pryidinone c9000059  
1092 C5H5NO 4-Pyridinol c626642  
1093 C6H5OH phenol phenol  
1094 C6H6O 2,4-Cyclohexadienone c24599573  
1095 C6H5SH Benzenethiol phsh  
1096 C4H8O2S Sulfolane sulfolane  
1097 CH(C2H3)3 trivinyl methane tvm  
1098 C6H10O cyclohexanone chexo  
1099 C6H12O hexanal c6h12o  
1100 C3H7OC3H7 di-n-propyl ether propr  
1101 CF3COCl trifluoroacetyl chloride cf3cocl  
1102 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1103 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1104 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1105 CCl3CHCl2 pentachloroethane ccl3chcl2  
1106 C6H5F Fluorobenzene bzf  
1107 C6H5Cl chlorobenzene bzcl  
1108 C6H5Br bromobenzene bzbr  
1109 C6H5CCH phenylacetylene phac  
1110 C8H6 benzocyclobutadiene bcbd  
1111 C8H6 Pentalene pentalene  
1112 C6H5CHCH2 Styrene styrene  
1113 C8H8 cyclooctatetraene cot  
1114 C6H5CH2CH3 Ethylbenzene etbz  
1115 CH3C6H4CH3 meta-xylene mxylene  
1116 CH3C6H4CH3 paraxylene pxylene  
1117 C8H18 Octane c8h18  
1118 C6H5CN phenyl cyanide phcn  
1119 C4O4-- squarate dianion c4o4--  
1120 S8 Octasulfur s8  
1121 C6H4O2 parabenzoquinone pbq  
1122 C4H4N2O2 Uracil uracil  
1123 C6H5OCH3 Anisole anisole  
1124 C6H12O2 Methyl pivalate c598981  
1125 C6H12O2 Hexanoic acid hexa  
1126 C4F4 tetrafluorcyclobutadiene c4f4  
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 C5H4N4 purine purine  
1140 C8H7N Indole indole  
1141 C6H5NO2 Nitrobenzene c6h5no2  
1142 C6H5COOH benzoic acid benzo  
1143 CH3COC6H5 acetophenone acph  
1144 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1145 C10H16 adamantane adamantane  
1146 C6N4 Tetracyanoethylene tcne  
1147 C4F6 perfluorobutadiene c4f6  
1148 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1149 C3F8 perfluoropropane c3f8  
1150 Fe(CO)5 Iron pentacarbonyl ipc  
1151 Fe(C5H5)2 ferrocene fecp2  
1152 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1153 C12H8 Acenaphthylene acenaph  
1154 C12H10 biphenyl biphenyl  
1155 C12H10 Heptalene heptalene  
1156 C6F6 hexafluorobenzene c6f6  
1157 C14H10 Anthracene anth  
1158 C14H10 Phenanthrene phenanthrene  
1159 C16H10 Pyrene pyrene  
1160 C18H12 Tetracene tetracene