return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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List of which calculations are completed at B2PLYP=FULL /3-21G

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H2 Hydrogen diatomic 1ΣgD∞h
4 H2- hydrogen diatomic anion 2Σu+D∞h
5 H2+ Hydrogen cation 2Σg+D∞h
6 He Helium atom 1SKh
7 He Helium atom   
8 He+ Helium atom cation 2SKh
9 HeH+ Helium hydride cation 1ΣC∞v
10 He2+ helium diatomic cation 2ΣuD∞h
11 Li Lithium atom 2SKh
12 Li- Lithium atom anion 1SKh
13 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 Ca Calcium atom 1SKh
20 Zn Zinc atom 1SKh
21 BeH beryllium monohydride 2ΣC∞v
22 MgH magnesium monohydride 2ΣC∞v
23 TiH Titanium monohydride 4ΦC∞v
24 ZnH+ Zinc, protonated   
25 BeH2+ Beryllium dihydride cation   
26 MgH2 magnesium dihydride 1ΣgD∞h
27 B Boron atom 2PKh
28 Al Aluminum atom 2PKh
29 Al- Aluminum atom anion 3PKh
30 Al+ Aluminum atom cation 1SKh
31 Sc Scandium atom 2DKh
32 Sc+ Scandium cation 3DKh
33 Ga Gallium atom 2P 
34 Ga- Gallium atom anion 3POh
35 Ga+ Gallium atom cation 1S 
36 BH Boron monohydride 1ΣC∞v
37 BH Boron monohydride 3ΠC∞v
38 ScH Scandium monohydride 1ΣC∞v
39 ScH+ Scandium monohydride cation 2ΣC∞v
40 GaH Gallium monohydride 1ΣC∞v
41 GaH+ Gallium monohydride cation 2ΣC∞v
42 BH2 boron dihydride 2A1C2v
43 AlH2 aluminum dihydride 2A1C2v
44 BH3+ boron trihydride cation 2B2C2v
45 BH3+ boron trihydride cation  C2v
46 AlH3 aluminum trihydride 1A1'D3h
47 AlH3- aluminum trihydride anion 2A2"D3h
48 AlH3- aluminum trihydride anion  C3v
49 ScH3 Scandium trihydride 1A1'D3h
50 ScH3 Scandium trihydride 1A1C3v
51 BH4 borohydride 2B2C2v
52 BH4- borohydride anion 1A1Td
53 C Carbon atom 3P0Kh
54 C- Carbon atom anion 2DKh
55 Si Silicon atom 3PKh
56 Si Silicon atom 1SKh
57 Si- Silicon atom anion 4SKh
58 Ge Germanium atom 3PKh
59 Ge- Germanium anion 4SKh
60 Ge+ Germanium cation 2PKh
61 Sn Tin atom   
62 Sn+ Tin cation   
63 CH Methylidyne 2Π1/2C∞v
64 SiH Silylidyne 2ΠC∞v
65 SiH+ silicon monohydride cation 1ΣC∞v
66 GeH germylidene 2ΠC∞v
67 GeH+ Germaniun monohyrdide cation 1ΣC∞v
68 CH2 Methylene 3B1C2v
69 CH2 Methylene 3ΣGD∞h
70 CH2 Methylene 1A1C2v
71 CH2- methylene anion 2B1C2v
72 CH2+ methylene cation 2A1C2v
73 CH2+ methylene cation 2ΠD∞h
74 GeH2 germylene 1A1C2v
75 CH3 Methyl radical 2A1D3h
76 CH3- methyl anion 1A1C3v
77 CH3+ methyl cation 1A1'D3h
78 SiH3 Silyl radical 2A1C3v
79 SiH3+ Silyl cation 1A1'D3h
80 GeH3 Germyl radical 2A1C3v
81 GeH3+ germyl cation 1A1'D3h
82 CH4 Methane 1A1Td
83 CH4- Methane anion 2A1Td
84 CH4- Methane anion 2A1C3v
85 SiH2D2 silane-d2   
86 SiH4 Silane 1A1Td
87 GeH4 Germane 1A1Td
88 SnH4 Stannane   
89 SiH5+ Silane, protonated   
90 N Nitrogen atom 4SKh
91 P Phosphorus atom 4SKh
92 V Vanadium atom 4FKh
93 V+ Vanadium atom cation 5DKh
94 As Arsenic atomic 4SKh
95 As- Arsenic anion 3PKh
96 As+ Arsenic cation 3PKh
97 Sb Antimony atom   
98 NH Imidogen 3Σ-C∞v
99 PH phosphorus monohydride 3Σ-C∞v
100 AsH Arsenic monohydride 3ΣC∞v
101 SbH Antimony monohydride   
102 ND2 Amidogen-d2 2B1C2v
103 NH2 Amino radical 2B1C2v
104 NH2+ Amino cation 3B1C2v
105 NH2+ Amino cation 1A1C2v
106 NH3 Ammonia 1A1C3v
107 NH3- Ammonia anion 2A1C3v
108 NH3+ ammonia cation 2A2"D3h
109 PH3 Phosphine 1A1C3v
110 PH3+ Phosphine cation 2A1C3v
111 AsH3 Arsine 1A1C3v
112 AsH3+ Arsine cation 2A1C3v
113 SbH3 Stibine   
114 AsH4+ Arsonium   
115 NH4 Ammonium radical   
116 NH4+ ammonium cation 1A1Td
117 PH4 Phosphoranyl radical   
118 PH4+ phosphonium cation   
119 O Oxygen atom 3SKh
120 S Sulfur atom 3PKh
121 S Sulfur atom   
122 S- Sulfur atom anion 2PKh
123 S+ Sulfur atom cation 4SKh
124 Se Selenium atom 3PKh
125 Se- Selenium atom anion 2PKh
126 Se+ Selenium atom cation 4SKh
127 Te Tellurium atom   
128 Te+ Tellurium atom cation   
129 OH Hydroxyl radical 2ΠC∞v
130 OH- hydroxide anion 1ΣC∞v
131 OH+ hydoxyl cation 3ΣC∞v
132 HS Mercapto radical 2ΠC∞v
133 HS- mercapto anion 1ΣC∞v
134 HS+ sulfur monohydride cation 3ΣC∞v
135 CrH Chromium hydride 6ΣC∞v
136 CrH+ Chromium hydride cation 5ΣC∞v
137 HSe Selenium monohydride 2ΠC∞v
138 HSe- selenium monohydride anion 1ΣC∞v
139 HSe+ selenium monohydride cation 3ΣC∞v
140 TeH Telluryl radical   
141 H2O Water 1A1C2v
142 H2O- water anion 2A1C2v
143 H2O- water anion 2A'Cs
144 H2O+ water cation 2B1C2v
145 HDO Water-d1 1A1C2v
146 H2S Hydrogen sulfide 1A1C2v
147 H2S+ Hydrogen sulfide cation 2B1C2v
148 H2Se Hydrogen selenide 1A1C2v
149 H2Se+ Hydrogen selenide cation 2B1C2v
150 H2Te Hydrogen Telluride   
151 H3O+ hydronium cation 1A1C3v
152 H3S+ Sulfonium cation 1A1C3v
153 H3Se+ Hydrogen Selenide, protonated 1A1C3v
154 F Fluorine atom 2PKh
155 F- Fluorine atom anion 1SKh
156 F+ Fluorine atom cation 3SKh
157 F+ Fluorine atom cation 1DKh
158 Cl Chlorine atom 2PKh
159 Cl- Chlorine atom anion 1SKh
160 Cl+ Chlorine atom cation 3PKh
161 Cl+ Chlorine atom cation 1DKh
162 Br Bromine atom 2PKh
163 Br- Bromine atom anion 1SKh
164 Br+ Bromine atom cation 3PKh
165 I- Iodine atom anion 1SKh
166 I+ Iodine atom cation 3PKh
167 HF Hydrogen fluoride 1ΣC∞v
168 HF- hydrogen fluoride anion 2ΣC∞v
169 HF+ hydrogen fluoride cation 2ΠC∞v
170 HCl Hydrogen chloride 1ΣC∞v
171 HCl- hydrogen chloride anion 2ΣC∞v
172 HCl+ hydrogen chloride cation 2ΠC∞v
173 HBr hydrogen bromide 1ΣC∞v
174 HBr- hydrogen bromide anion 2ΣC∞v
175 HBr+ hydrogen bromide cation 2ΠC∞v
176 H2Cl+ dihydrogen monochloride cation 1A1C2v
177 H2Br+ protonated hydrogen bromide 2A1C2v
178 Ne Neon atom 1SKh
179 Ne Neon atom   
180 Kr Krypton atom 1SKh
181 Kr+ Krypton cation 2PKh
182 Xe Xenon atom 1SKh
183 HeLi+ Helium Lithium cation   
184 NeH neon hydrogen 2ΣC∞v
185 ArH+ Argon hydride cation 1ΣC∞v
186 KrH+ Protonated Krypton 1ΣC∞v
187 XeH+ Xenon, protonated 1ΣC∞v
188 H2Ar H2 Ar dimer 1ΣC∞v
189 NaLi lithium sodium 1ΣC∞v
190 Na2 Sodium diatomic 1ΣgD∞h
191 Na2- sodium diatomic anion 2ΣuD∞h
192 Na2+ sodium diatomic cation 2ΣgD∞h
193 NaK+ Sodium Potassium diatomic cation 1
194 Be2 Beryllium diatomic 1ΣgD∞h
195 BeMg Beryllium Magnesium 1ΣC∞v
196 LiB Lithium boride 3ΠC∞v
197 LiAl Lithium Aluminum   
198 NaAl Sodium aluminum 1ΣC∞v
199 BeB Beryllium monoboride 2ΠC∞v
200 B2 Boron diatomic 3ΣgD∞h
201 B2 Boron diatomic 1ΣgD∞h
202 B2 Boron diatomic 5ΣuD∞h
203 B2+ Boron diatomic cation 2ΠD∞h
204 BAl Boron Aluminum 3ΣC∞v
205 Al2 Aluminum diatomic 3ΣgD∞h
206 BGa Boron Gallium 3ΣC∞v
207 AlGa Aluminum Gallium 3ΣC∞v
208 AlGa Aluminum Gallium 1ΣC∞v
209 Ga2 Gallium diatomic 3Piu 
210 HBBH Diborane(2) 3ΣGD∞h
211 B2H4 Diborane(4) D2d 1A1D2d
212 HBHHBH Diborane(4) C2V 1A1C2v
213 B2H6 Diborane 1AgD2h
214 B2H6+ Diborane cation   
215 Al2H6 dialane 1AGD2h
216 Ga2H6 digallane 1AGD2h
217 BeC Beryllium Carbide 3Σ-C∞v
218 BeC Beryllium Carbide   
219 CaC Calcium monocarbide   
220 AlC Aluminum carbide 4ΣC∞v
221 BSi Boron silicide 4ΣC∞v
222 BSi Boron silicide 2ΣC∞v
223 C2 Carbon diatomic 1Σg+D∞h
224 C2 Carbon diatomic 3ΠuD∞h
225 C2+ carbon diatomic cation 4ΣgD∞h
226 SiC silicon monocarbide 3ΣC∞v
227 SiC silicon monocarbide 1ΣC∞v
228 GeC Germanium monocarbide 1ΣC∞v
229 SiGe Silicon Germanium   
230 C2H Ethynyl radical 2ΣC∞v
231 C2H- Ethynyl anion 1ΣC∞v
232 C2H2 Acetylene 1ΣgD∞h
233 C2H2+ acetylene cation 2ΠuD∞h
234 C2H2+ acetylene cation   
235 H2CC- vinylidene anion   
236 HCCH- acetylene anion   
237 HCCH- acetylene anion   
238 Si2H2 disilyne   
239 Si2H2 disilyne   
240 Si2H2 disilyne   
241 Si2H2 disilyne   
242 CH3Li methyl lithium 1A1C3v
243 CH2BH methyleneborane 1A1C2v
244 C2H3 vinyl 2A'Cs
245 C2H3- vinyl anion 1A'Cs
246 C2H3+ vinyl cation 1A1C2V bridging H
247 C2H3+ vinyl cation 1A1C2V HCCH2
248 C2H4 Ethylene 1AgD2h
249 C2H4- Ethylene anion 2AgC2h
250 C2H4+ Ethylene cation 2B3uD2h
251 C2H4+ Ethylene cation 2B3D2
252 Si2H4 Disilene   
253 Si2H4 Disilene   
254 Si2H4 Disilene   
255 CH3BH2 methylborane 1A'Cs
256 C2H5 Ethyl radical 2A'Cs
257 C2H6 Ethane 1A1gD3d
258 Si2H6 disilane 1EuD3d
259 LiN Lithium Nitride 3ΣC∞v
260 LiP Lithium monophosphide   
261 LiP Lithium monophosphide   
262 BeN+ Beryllium mononitride cation 1ΣC∞v
263 MgN Magnesium Nitride   
264 MgN Magnesium Nitride   
265 BP Boron monophosphide 3ΠC∞v
266 BP Boron monophosphide 1ΣC∞v
267 AlP Aluminum monophosphide 3ΣC∞v
268 AlP Aluminum monophosphide 3ΠC∞v
269 AlP Aluminum monophosphide 1ΣC∞v
270 GaP Gallium monophosphide 3ΣC∞v
271 GaP Gallium monophosphide 1ΣC∞v
272 GaAs Gallium arsenide 3Π 
273 GaAs Gallium arsenide 1Σ 
274 BN boron nitride 3ΠC∞v
275 BN boron nitride 1ΣC∞v
276 AlN Aluminum nitride 3ΠiC∞v
277 CN Cyano radical 2ΣC∞v
278 CN- cyanide anion 1ΣC∞v
279 SiP Silicon monophosphide 2ΠC∞v
280 N2 Nitrogen diatomic 1ΣgD∞h
281 N2 Nitrogen diatomic   
282 N2- nitrogen diatomic anion 2ΠgD∞h
283 N2+ diatomic nitrogen cation 2ΣgD∞h
284 PN Phosphorus mononitride 1ΣC∞v
285 P2 Phosphorus diatomic 1ΣgD∞h
286 HCN Hydrogen cyanide 1ΣC∞v
287 HCN+ hydrogen cyanide cation 2ΠC∞v
288 HNC+ hydrogen isocyanide cation   
289 HCP+ Phosphaethyne cation   
290 NNH+ Dinitrogen monohydride cation 1ΣC∞v
291 LiNH2 lithium amide   
292 HBNH Boranimine 1ΣC∞v
293 H2NN Isodiazene   
294 N2H2 (E)-diazene 1AgC2h
295 N2H2 (Z)-Diazene 1A1C2v
296 N2H2+ trans-diazene cation 2AGC2h
297 CH2NH Methanimine 1A'Cs
298 CH2NH+ Methanimine cation   
299 CHNH2 aminomethylene   
300 CHNH2+ Aminocarbene cation   
301 CH2PH Phosphaethene 1A'Cs
302 BH2NH2 Boranamine   
303 CH2NH2+ methyleneamine cation 1A1C2v
304 N2H4 Hydrazine 1AC2
305 N2H4+ hydrazine cation 2AGC2h
306 CH3NH2 methyl amine 1A'Cs
307 CH3NH2+ methyl amine cation 2A'Cs
308 SiH3NH2 Silane, amino   
309 N2H5+ protonated hydrazine 1A'Cs
310 BH3PH3 borane phosphine   
311 BH3NH3 borane ammonia 1A1C3v
312 CH3NH3 methyl ammonium radical 2A1C3v
313 CH3PH3+ methyl phosphine, protonated 1A1C3v
314 NH3NH3 Ammonia Dimer 1AgC2h
315 NH3NH3 Ammonia Dimer 1A'Cs
316 N2H7+ ammonia ammonium dimer   
317 LiO lithium oxide 2ΣC∞v
318 LiS Lithium monosulfide 2ΠC∞v
319 LiS+ Lithium sulfide cation 3ΣC∞v
320 NaO sodium monoxide 2ΣC∞v
321 KO Potassium monoxide 2ΣC∞v
322 KO+ Potassium monoxide cation 3ΣC∞v
323 NaS Sodium sulfide 2ΠC∞v
324 LiSe Lithium monoselenide   
325 CaO Calcium monoxide 1ΣC∞v
326 CaS Calcium sulfide 1ΣC∞v
327 BO boron monoxide 2ΣC∞v
328 AlO Aluminum monoxide 2ΣC∞v
329 BS boron sulfide 2ΣC∞v
330 AlS Aluminum sulfide 2ΣC∞v
331 ScO Scandium monoxide 2ΣC∞v
332 GaO Gallium monoxide 2ΣC∞v
333 GaS Gallium monosulfide   
334 CO Carbon monoxide 1ΣC∞v
335 CO- carbon monoxide anion 2ΠC∞v
336 CO+ carbon monoxide cation 2ΣC∞v
337 SiO Silicon monoxide 1ΣC∞v
338 SiS silicon monosulfide 1ΣC∞v
339 TiO Titanium monoxide 3ΔC∞v
340 CSe Carbon monoselenide 1ΣC∞v
341 GeO Germanium monoxide 1ΣC∞v
342 GeO+ Germanium monoxide cation 2ΣC∞v
343 GeS Germanium monosulfide 1ΣC∞v
344 SiSe Silicon Monoselenide   
345 SiSe+ Silicon Monoselenide cation   
346 GeSe Germanium monoselenide   
347 NO Nitric oxide 2ΠC∞v
348 NO- nitric oxide anion 3ΣC∞v
349 NO+ nitric oxide cation 1ΣC∞v
350 NS Mononitrogen monosulfide 2ΠC∞v
351 PO Phosphorus monoxide 2ΠC∞v
352 PS phosphorus sulfide 2ΣC∞v
353 VO Vanadium monoxide 4Σ- 
354 NSe Nitrogen monoselenide 2ΠC∞v
355 AsS Arsenic monosulfide 2ΠC∞v
356 PSe Phosphorus monoselenide 2ΠC∞v
357 AsSe Arsenic monoselenide 2ΠC∞v
358 O2 Oxygen diatomic 3ΣgD∞h
359 O2- oxygen diatomic anion 2ΠD∞h
360 O2-- dioxygen dianion   
361 O2+ diatomic oxygen cation 2ΠgD∞h
362 SO Sulfur monoxide 3ΣC∞v
363 SO Sulfur monoxide 1ΣC∞v
364 SO+ sulfur monoxide cation 2ΠC∞v
365 S2 Sulfur diatomic 3ΣgD∞h
366 SeO Selenium monoxide 3ΣC∞v
367 TeO Tellurium monoxide   
368 Se2 Selenium diatomic 3ΣgD∞h
369 Te2 Tellurium diatomic   
370 LiOH lithium hydroxide 1ΣC∞v
371 KOH Potassium hydroxide 1ΣC∞v
372 BeOH beryllium monohydroxide 2A'Cs
373 BeOH beryllium monohydroxide 2ΣC∞v
374 MgOH magnesium hydroxide 2A'Cs
375 HBO Boron hydride oxide 1ΣC∞v
376 HBS hydrogen boron sulfide 1ΣC∞v
377 COH Hydroxymethylidyne   
378 COH+ Carbon Monoxide, protonated 1ΣC∞v
379 HCO Formyl radical 2A'Cs
380 HCO- formyl anion 1A'Cs
381 HCO+ Formyl cation 1ΣC∞v
382 HNO Nitrosyl hydride 1A'Cs
383 HNO+ Nitrosyl hydride cation 2A'Cs
384 NOH Hydroxyimidogen 3A"Cs
385 NOH+ O-protonated nitric oxide 2A'Cs
386 HO2 Hydroperoxy radical 2A"Cs
387 HO2+ Hydroperoxy cation 3A"Cs
388 HSO+ Sulfur Monoxide, S-protonated   
389 SOH Sulfur Hydroxide   
390 SOH+ Sulfur Monoxide, protonated   
391 H2CO Formaldehyde 1A1C2v
392 H2CO- formaldehyde anion 2A'Cs
393 H2CO- formaldehyde anion   
394 H2CO+ formaldehyde cation 2B2C2v
395 H2CS Thioformaldehyde 1A1C2v
396 H2CS- thioformaldehyde anion   
397 H2CS- thioformaldehyde anion   
398 H2CS+ thioformaldehyde cation 2B2C2v
399 H2CSe Selenoformaldehyde   
400 H2NO nitroxide 2B1C2v
401 H2NO nitroxide 2A'Cs
402 H2O2 Hydrogen peroxide 1AC2
403 H2O2 Hydrogen peroxide 1AgC2h
404 H2OO water oxide   
405 HOSH hydrogen thioperoxide   
406 H2S2 Disulfane 1AC2
407 H2S2+ hydrogen disulfide cation 2BgC2h
408 H2Se2 hydrogen diselenide   
409 CH2OH Hydroxymethyl radical 2AC1
410 CH2OH+ hydroxymethyl cation 1A'Cs
411 CH3O- methoxy anion 1A1C3v
412 CH3O+ Methoxy cation 3A1C3v
413 H2CSH+ Thioformaldehyde, protonated 1A'Cs
414 NH2OH hydroxylamine 1A'Cs
415 NH2OH+ Hydroxylamine cation   
416 NH2SH Thiohydroxylamine   
417 NH2SH Thiohydroxylamine   
418 NH3S sulfidoazane   
419 CH3OH Methyl alcohol 1A'Cs
420 CH3OH- Methyl alcohol anion 2A'Cs
421 CH3OH- Methyl alcohol anion 2A'CS eclipsed
422 CH3OH+ Methyl alcohol cation 2A"Cs
423 CH3SH Methanethiol 1A'Cs
424 CH3SH+ Methanethiol cation 2A"Cs
425 SiH3OH silanol   
426 NH2OH2+ protonated hydroxylamine   
427 NH3OH+ N-protonated hydroxylamine   
428 H2OH2O water dimer 1A'Cs
429 CH3SH2+ protonated methylsulfide 1A'Cs
430 H5O2+ Dihydroxonium ion 1AC2
431 LiF lithium fluoride 1ΣC∞v
432 LiCl lithium chloride 1ΣC∞v
433 NaF sodium fluoride 1ΣC∞v
434 NaF+ sodium fluoride cation 2ΣC∞v
435 NaCl Sodium Chloride 1ΣC∞v
436 LiBr Lithium Bromide 1ΣC∞v
437 LiI Lithium Iodide   
438 NaI Sodium Iodide   
439 LiF+ lithium fluoride cation 2ΠC∞v
440 BeF Beryllium monofluoride 2ΣC∞v
441 BeCl beryllium monochloride 2ΣC∞v
442 MgF+ magnesium fluoride cation 1ΣC∞v
443 TiCl Titanium Monochloride 4ΣC∞v
444 ZnF Zinc monofluoride 2ΣC∞v
445 CaBr Calcium monobromide   
446 BF Boron monofluoride 1ΣC∞v
447 AlF Aluminum monofluoride 1Σ+C∞v
448 AlCl Aluminum monochloride 1ΣC∞v
449 ScF Scandium monofluoride 1ΣC∞v
450 GaF Gallium monofluoride 1ΣC∞v
451 GaF+ Gallium monofluoride cation 2ΣC∞v
452 AlBr Aluminum monobromide   
453 GaCl Gallium monochloride 1ΣGC∞v
454 GaCl+ Gallium monochloride cation 2ΣC∞v
455 AlI Aluminum monoiodide   
456 GaBr Gallium monobromide   
457 CF Fluoromethylidyne 2ΠC∞v
458 CCl carbon monochloride 2ΠC∞v
459 SiF silicon monofluoride 2ΠC∞v
460 SiF+ silicon monofluoride cation 1ΣC∞v
461 SiCl Clorosilylidyne 2ΠC∞v
462 CBr Carbon monobromide 2ΠC∞v
463 GeF Germanium monofluoride 2ΠC∞v
464 GeF+ Germanium monofluoride cation 1ΣC∞v
465 GeCl Germanium monochloride 2ΠC∞v
466 GeCl+ Germanium monochloride cation   
467 SiBr Silicon monobromide 2ΠC∞v
468 SiBr+ Silicon monobromide cation   
469 NF nitrogen fluoride 3ΣC∞v
470 NCl nitrogen monochloride 3ΣC∞v
471 AsF Arsenic monofluoride 3ΣC∞v
472 AsCl Arsenic monochloride 3ΣC∞v
473 PBr Phosphorus monobromide   
474 FO Oxygen monofluoride 2ΠC∞v
475 ClO Monochlorine monoxide 2ΠC∞v
476 ClO+ chlorine monoxide cation 3ΣC∞v
477 SF Monosulfur monofluoride 2ΠC∞v
478 SF+ sulfur monofluoride cation 3ΣC∞v
479 SCl sulfur monochloride 2ΠC∞v
480 SCl+ sulfur monochloride cation 3ΣgC∞v
481 BrO Bromine monoxide 2ΠC∞v
482 BrO+ Bromine monoxide cation   
483 SeF Selenium monofluoride 2ΠC∞v
484 SBr Sulfur monobromide radical   
485 SBr+ Sulfur monobromide cation   
486 SeCl Selenium monochloride 2ΠC∞v
487 IO Iodine monoxide   
488 SeBr Selenium monobromide   
489 BrCl Bromine monochloride 1ΣC∞v
490 F2 Fluorine diatomic 1ΣgD∞h
491 F2- flourine diatomic anion 2ΣuD∞h
492 F2+ flourine diatomic cation 2ΠgD∞h
493 ClF Chlorine monofluoride 1Σ+C∞v
494 ClF+ clorine monofluoride cation 2ΠC∞v
495 Cl2 Chlorine diatomic 1ΣgD∞h
496 Cl2- chlorine diatomic anion 2ΣuD∞h
497 Cl2+ chlorine diatomic cation 2ΠgD∞h
498 BrF Bromine monofluoride 1ΣC∞v
499 IF Iodine monofluoride 1ΣC∞v
500 Br2 Bromine diatomic 1ΣgD∞h
501 Br2- bromine diatomic anion 2ΣuD∞h
502 Br2+ bromine diatomic cation 2ΠgD∞h
503 I2+ Iodine diatomic cation 2ΠgD∞v
504 HCF Fluoromethylene 1A'Cs
505 HCF Fluoromethylene 3A"Cs
506 HSiF fluorosilylene   
507 HSiCl Chlorosilylene   
508 HSiBr monobromosilylene   
509 HOF Hypofluorous acid 1A'Cs
510 HOCl hypochlorous acid 1A'Cs
511 HOCl+ hypochlorous acid cation   
512 HOBr Hypobromous acid 1A'Cs
513 HOI Hypoiodous acid   
514 F2H+ Fluorine, protonated 1A'Cs
515 ClFH+ Chlorine fluoride, F-protonated   
516 FClH+ Chlorine fluoride, Cl-protonated   
517 Cl2H+ Chlorine, protonated 1A'Cs
518 CH2Br bromomethyl radical   
519 CH2F fluoromethyl radical 2ACs
520 CH2F+ fluoromethyl cation   
521 CH2Cl+ chloromethyl cation   
522 CH2Cl chloromethyl radical 2A'Cs
523 CH2Cl chloromethyl radical 2B1C2v
524 NH2Cl chloramine 1A'Cs
525 CH3F+ methyl fluoride cation   
526 CD3F methylfluoride-d3 1A1C3v
527 CH3F Methyl fluoride 1A1C3v
528 CH3Cl Methyl chloride 1A1C3v
529 CH3Cl+ Methyl chloride cation   
530 SiH3F monofluorosilane 1A1C3v
531 SiH3Cl chlorosilane 1A1C1
532 CH3Br methyl bromide 1A1C3v
533 GeH3F monofluorogermane   
534 GeH3Cl monochlorogermane   
535 SiH3Br bromosilane 1A1C3v
536 SiH3I Silyl Iodide   
537 NH3Cl+ protonated monochloroammonia   
538 CH3ClH+ methyl chloride, protonated   
539 NH4Cl Ammonium chloride   
540 LiNe+ Lithium Neon cation   
541 Ne2+ Neon diatomic cation 2ΣuD∞h
542 Ar2 Argon diatomic 1SgD∞h
543 Ar2+ Argon diatomic cation 2ΣuD∞h
544 Li3 Lithium trimer 2B2C2v
545 Li3+ Lithium trimer cation 1A1'D3h
546 C3 carbon trimer 1ΣgD∞h
547 C3 carbon trimer 1A1C2v
548 SiC2 Silicon dicarbide   
549 C3H3 cyclopropenyl radical 2A'Cs
550 C3H3 Propargyl radical 2B1Cs
551 C3H4 cyclopropene 1A1C2v
552 CH2CCH2 allene 1A1D2d
553 CH3CCH propyne 1A'C3v
554 C3H5 Allyl radical 2A2C2v
555 C3H6 Cyclopropane 1A1'D3h
556 CH2CHCH3 Propene 1A'Cs
557 C3H7 n-Propyl radical 2A"C1
558 C3H7+ cyclopropane, protonated   
559 CH3CHCH3 Isopropyl radical 2AC2
560 CH3CHCH3+ Isopropyl cation 1AC2
561 C3H8 Propane 1A1C2v
562 Si3H8 trisilane   
563 LiCN lithium cyanide 1ΣC*V LiCN
564 LiCN lithium cyanide 1A'Cs
565 LiCN lithium cyanide 1ΣC*V LiNC
566 NaCN Sodium Cyanide 1ΣC∞v
567 NaCN Sodium Cyanide 1ACs
568 NaCN Sodium Cyanide 1ΣC∞v
569 KCN Potassium cyanide 1ΣC∞v
570 KCN Potassium cyanide 1ΣC∞v
571 KCN Potassium cyanide 1A'Cs
572 ZnCN Zinc monocyanide 2ΣC∞v
573 ZnNC Zinc isocyanide 2ΣC∞v
574 AlCN Aluminum monocyanide   
575 AlNC Aluminum isocyanide   
576 CNN Diazocarbene   
577 N3 azide radical 2ΠgD∞h
578 N3+ azide cation 3ΣgD∞h
579 N3+ azide cation 3ΣC∞v
580 HCCN cyanomethylene 3A"Cs
581 HCCN cyanomethylene 3ΣC∞v
582 HCCN cyanomethylene   
583 HN3 hydrogen azide 1A'Cs
584 HN3+ Hydrazoic acid cation   
585 HNCNH diiminomethane 1AC2
586 NH2CN cyanamide 1A1C2v
587 HNNNH+ 1,2-Triazadienium   
588 NH2NN+ hydrazoic acid, protonated   
589 CH3CN Acetonitrile 1A1C3v
590 CH3CN- acetonitrile anion 2EC3v
591 CH3CN- acetonitrile anion 2A'Cs
592 CHNCH2 2H-Azirine   
593 CHNHCH 1H-Azirine   
594 H2CCNH Ethenimine   
595 H2CNCH methyleneaminomethylene   
596 HCCNH2 Ethynamine   
597 HCNCH2+ 2H-Azirine cation   
598 HNCNH2+ diiminomethane, protonated 1A'Cs
599 NCNH3+ Cyanamide, protonated 1A1C3v
600 NH2CNH+ cyanamide, cn protonated   
601 NH3CN+ cyanamide, amine protonated   
602 CH2CHNH vinylazine 2A"CS cis
603 CH2CHNH vinylazine 2A"CS trans
604 C2H5NH+ Protonated Aziridine 1A1C2v
605 C2H6N+ aziridine, protonated 1A1C2v
606 CH3CH2NH2 Ethylamine   
607 CH3PHCH3 dimethylphosphine 1A'Cs
608 (CH3)2NH2+ dimethylammonium cation 1A1C2v
609 CH3CH2NH3+ ethylamine, protonated 1A'Cs
610 Li2O dilithium oxide 1ΣgD∞h
611 Li2S dilithium sulfide 1ΣGD∞h
612 Li2S dilithium sulfide 1A1C2v
613 Na2O disodium monoxide 1ΣgLinear
614 Na2O disodium monoxide 1A1C2v
615 Na2S Sodium sulfide   
616 Na2S Sodium sulfide   
617 LiO2 Lithium dioxide   
618 NaO2 Sodium superoxide   
619 CCO Dicarbon monoxide 3ΣC∞v
620 CCO Dicarbon monoxide 1ΠC∞v
621 NCO isocyanato radical 2ΠC∞v
622 BO2 Boron dioxide 2A'D∞h
623 BO2+ Boron dioxide cation 3ΣgD∞h
624 N2O Nitrous oxide 1ΣC∞v
625 N2O- Nitrous oxide anion 2A'Cs
626 CO2 Carbon dioxide 1ΣgD∞h
627 OCS Carbonyl sulfide 1ΣC∞v
628 CS2 Carbon disulfide 1ΣgD∞h
629 CS2- Carbon disulfide anion 2A1C2v
630 TiO2 Titanium dioxide 1A1C2v
631 SiS2 Silicon disulfide 1ΣGD∞h
632 GeO2 Germanium dioxide 1ΣgD∞h
633 OCSe Carbonyl selenide 1ΣC∞v
634 SCSe Carbon sulfide selenide   
635 CSe2 Carbon diselenide 1A1D∞h
636 SCTe Carbon sulfide Telluride   
637 NO2 Nitrogen dioxide 2A1C2v
638 NO2+ Nitrogen dioxide cation 1ΣGD∞h
639 NSO sulfinyl amidogen   
640 SNO Nitrogen oxide sulfide   
641 O3 Ozone 1A1Cs
642 SO2 Sulfur dioxide 1A1C2v
643 SSO Disulfur monoxide 1A'Cs
644 S3 Sulfur trimer 1A1C2v
645 S3 Sulfur trimer   
646 S3+ Sulfur trimer cation 2B2C2v
647 SeO2 Selenium dioxide 1A1C2v
648 SeO2+ Selenium dioxide cation 2A1C2v
649 TeO2 Tellurium Dioxide   
650 HCCO ketenyl radical 2ΠC∞v
651 HCCO ketenyl radical 2A"Cs
652 HCNO fulminic acid 1ΣC∞v
653 HCNO fulminic acid 1A'Cs
654 HNCS Isothiocyanic acid   
655 HNCS Isothiocyanic acid   
656 HSCN thiocyanic acid 1A'Cs
657 HNNO+ Nitrous oxide, N-protonated 1A'Cs
658 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
659 HOCO Hydrocarboxyl radical 1A'cis
660 HOCO Hydrocarboxyl radical 1A'trans
661 O3H+ protonated ozone 1A'Cs
662 O3H+ protonated ozone   
663 SO2H+ protonated sulfur dioxide 1A'Cs
664 C2H2O Oxirene 1A1C2v
665 CH2CO Ketene 1A1C2v
666 CH2CS Thioketene   
667 Be(OH)2 Beryllium hydroxide   
668 Be(OH)2 Beryllium hydroxide   
669 Be(OH)2 Beryllium hydroxide   
670 NH2NO Nitrosamide 1AC1
671 H2COO Dioxymethyl radical 2A'Cs
672 H2COO+ dioxymethyl cation 2A'Cs
673 HCOOH Formic acid 1A'Cs
674 HCOOH Formic acid   
675 HSSSH trisulfane 1A'Cs
676 CH2BOH hydroxy(methylene)borane 1A'Cs
677 BH3CO Borane carbonyl 1A1C3v
678 CH3BO Borane, methyloxo- 1A1C3v
679 CH2COH+ ketene, protonated   
680 CH3CO Acetyl radical 2A'Cs
681 CH2NOH formaldoxime 1A'Cs
682 CH3NO nitrosomethane 1A'Cs
683 CHONH2 formamide 1A'Planar
684 CHONH2 formamide 1ANon-Planar
685 CNOH3 1,2-oxaziridine 1AC1
686 HOCHNH hydroxymethylimine 1A'CS H all up
687 HOCHNH hydroxymethylimine 1A'CS CH up
688 CHSNH2 thioformamide   
689 NHCHSH Methanimidothioic acid   
690 CH3OO methylperoxy radical 2A"Cs
691 C2H4O Ethylene oxide 1A1C2v
692 C2H4O+ ethylene oxide cation   
693 CH3CHO Acetaldehyde 1A'Cs
694 CH3CHO+ acetaldehyde cation   
695 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
696 C2H4S Thiirane 1A1C2v
697 CH2CHSH Ethenethiol   
698 CH3CHS Thioacetaldehyde 1A'C1
699 NH2CHOH+ Formamide, O-protonated   
700 CH3SSH Hydrogen methyl disulfide   
701 HSCH2SH Methanedithiol   
702 C2H4OH+ ethylene oxide, protonated 1A'Cs
703 CH3CHOH 1-hydroxy-ethyl radical 2AC1
704 CH3CHOH+ acetaldehyde, protonated 1A'Cs
705 NH2CH2OH aminomethanol   
706 CH3CH2OH Ethanol 1A'Cs
707 CH3OCH3 Dimethyl ether 1A1C2v
708 CH3CH2SH ethanethiol 1A'Cs
709 CH3CH2SH ethanethiol 1AC1
710 CH3SCH3 Dimethyl sulfide 1A1C2v
711 CH3SCH3+ dimethyl sulfide cation   
712 CH3SeCH3 dimethylselenide 1A1C2v
713 CuF2 Copper difluoride 2ΠgD∞h
714 CNF iso cyanogen fluoride 1ΣC∞v
715 BrCN Cyanogen bromide 1ΣC∞v
716 ICN Cyanogen iodide 1ΣC∞v
717 FBO Boron monofluoride monoxide   
718 BeBr2 Beryllium bromide   
719 CaBr2 Calcium dibromide   
720 FCO Carbonyl fluoride 2A'Cs
721 FCO+ Carbonyl fluoride cation 1ΣC∞v
722 ClCO carbonyl monochloride 2A'Cs
723 BF2 Boron difluoride radical 2A1C2v
724 FNO Nitrosyl fluoride 1A'Cs
725 ClNO Nitrosyl chloride 1A'Cs
726 FNS Thionitrosyl fluoride 1A'Cs
727 FSN Thiazyl fluoride 1A'Cs
728 OPCl Phosphorus oxychloride   
729 INO Nitrosyl iodide 1A'Cs
730 CF2 Difluoromethylene 1A1D∞h
731 CFCl chlorofluoromethylene 1A'Cs
732 SiF2 Silicon difluoride 1A1C2v
733 SiF2+ Silicon difluoride cation 2A1C2v
734 GeCl2 Germanium dichloride 1A1C2v
735 CBr2 dibromomethylene 1A1C2v
736 CBr2 dibromomethylene 3B1C2v
737 FOO+ Fluorine dioxide cation   
738 ClOO chloroperoxy radical 2A"Cs
739 OClO Chlorine dioxide 2B1D∞h
740 OClO- Chlorine dioxide anion 1A'Cs
741 ClSO Sulfur chloride oxide 2A"Cs
742 BrOO Bromine dioxide   
743 OBrO Bromine dioxide radical 2B1C2v
744 NF2 Difluoroamino radical 2B1C2v
745 PF2 Phosphorus difluoride   
746 PF2+ Phosphorus difluoride cation   
747 FClO chlorosyl fluoride 1A'Cs
748 ClOF Chlorine hypofluorite 1A'Cs
749 SF2 sulfur difluoride 1A1C2v
750 SeF2 Selenium difluoride   
751 SeCl2 Selenium Dichloride   
752 SBr2 Sulfur dibromide   
753 SeBr2 Selenium dibromide   
754 Br3- tribromide anion   
755 I3- triiodide   
756 SFCl Sulfur chloride fluoride   
757 HCCF Fluoroacetylene 1ΣC∞v
758 HCCCl Chloroacetylene 1ΣC∞v
759 HCCBr bromoacetylene 1ΣC∞v
760 HFCO+ formyl fluoride cation 2A'Cs
761 CHCl2 dichloromethyl radical 2B1C2v
762 CHCl2 dichloromethyl radical 2A'Cs
763 CHF2 difluoromethyl radical 2ACs
764 CHF2+ difluoromethyl cation   
765 CHFCl Chlorofluoromethyl radical   
766 CHFCl+ Chlorofluoromethyl cation   
767 CHCl2+ dichloromethyl cation   
768 CHBr2 dibromomethyl radical   
769 NHF2 difluoramine   
770 NHCl2 dichloroamine   
771 CH2F2 Methane, difluoro- 1A1C2v
772 SiH2F2 difluorosilane   
773 CH2Cl2 Methylene chloride 1A1C2v
774 CH2BrF Methane, bromofluoro- 1A'Cs
775 CH2BrCl Methane, bromochloro- 1A'Cs
776 CH2FI fluoroiodomethane   
777 CH2Br2 dibromomethane 1A1C2v
778 CH2ClI chloroiodomethane   
779 CH2I2 Diiodomethane   
780 SiH2Cl2 dichlorosilane 1A1C2v
781 CH3MgBr Methyl Magnesium Bromide   
782 CH2CHF Ethene, fluoro- 1A'Cs
783 C2H3I Vinyl iodide   
784 CH2FOH fluoromethanol   
785 CH2CH2Cl 2-chloroethyl radical 2A'Cs
786 CHClCH3 1-chloroethyl radical 2AC1
787 C2H5Br Ethyl bromide 1A'Cs
788 C2H5I Ethyl iodide   
789 XeF2 Xenon difluoride   
790 B4H10 Tetraborane(10) 1A1C2v
791 C4 Carbon tetramer 3ΣgD∞h
792 C4 Carbon tetramer   
793 C4H2 Diacetylene 1ΣgD∞h
794 C4H2+ diacetlyene cation 2ΠgD∞h
795 C4H4 Tetrahedrane   
796 C4H6 1-Methylcyclopropene 1AC1
797 CHCCH2CH3 1-Butyne 1A'Cs
798 CH3CHCHCH2 methylallyl radical 2A"Cs
799 C4H8 methylcyclopropane 1A'Cs
800 CH2CHCH2CH3 1-Butene 1AC1
801 CH3CH(CH3)CH3 Isobutane 1A1C3v
802 CH3CH2CH2CH3 Butane 1AgAnti
803 CH3CH2CH2CH3 Butane 1AGauche
804 Li3N trilithium nitride 1A'D3h
805 Li3N trilithium nitride 1A1C3v
806 C2N2 Cyanogen 1ΣgD∞h
807 As4 Arsenic tetramer 1A1Td
808 HCCCN+ Cyanoacetylene cation 2ΠC∞v
809 H2CNCN cyanamide, methylene   
810 HNCCNH Ethenediimine   
811 C3H3N+ acrylonitrile cation 2A"Cs
812 CH3N3 methyl azide 1A'Cs
813 NH2CCNH2 Diaminoacetylene 1AC2
814 NH2CCNH2 Diaminoacetylene 1A1D2d
815 NH2CH2CN Aminoacetonitrile 1A'Cs
816 CH3NHN2+ methyl azide, protonated 1AC1
817 C2H5CN ethyl cyanide 1A'Cs
818 C4H6 Bicyclo[1.1.0]butane 1A1C2v
819 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
820 H2NCHCHNH2 diaminoethylene   
821 CH7N3 triaminomethane   
822 C4H8 cyclobutane 1A1D2d
823 NH2CH2CH2CH3 1-Propanamine 1A'Cs
824 P(CH3)3 trimethylphosphine 1A1C3v
825 N(SiH3)3 trisilylamine   
826 (CH3)3NH+ protonated trimethyl amine   
827 C3H7NH3+ n-propylamine, protonated 1A'Cs
828 K2O2 dipotassium dioxide   
829 C3O Tricarbon monoxide 1ΣC∞v
830 ONNO NO dimer 1Agtrans C2H
831 ONNO NO dimer 1A1cis C2V
832 S2N2 Disulfur dinitride 1AGD2h
833 CS3-- Carbonotrithioate   
834 NO3- nitrate anion 1A1'D3h
835 SO3 Sulfur trioxide 1A1'D3h
836 SO3-- Sulfate dianion   
837 S4 Sulfur tetramer   
838 S4 Sulfur tetramer   
839 S4 Sulfur tetramer   
840 TeO3 Tellurium trioxide   
841 HNO3 Nitric acid 1A'Cs
842 NH2NO2 nitramide 1A'Cs
843 C3H2O Propadienal   
844 C3H2O Propadienal   
845 C2H2O2 Ethanedial 1AgC2h
846 H2SO3 Sulfurous acid 1A'Cs
847 C2H3NO Nitrosoethylene   
848 CH3NCO methylisocyante   
849 HOCH2CN cyanomethanol   
850 CH3NO2 Methane, nitro- 1A'Cs
851 NH2COOH Carbamic acid 1A'Cs
852 NH2COOH Carbamic acid 1AC1
853 H3AlO3 Aluminum hydroxide   
854 C3H4O Cyclopropanone 1A1C2v
855 CH2CHCHO Acrolein 1A'Cs
856 CH2CHCHO Acrolein   
857 NH2CONH2 Urea 1A1C2v
858 NH2COOH2+ Carbamic acid, O-protonated 1AC1
859 NH3COOH+ protonated Carbamic acid 1A'Cs
860 CH3COCH2 Acetonyl radical 2A"Cs
861 CH2C(OH)NH2 1-amino vinyl alchohol   
862 CH3C(OH)=NH Ethaninidic acid   
863 CH3CHNOH Acetaldoxime 1A'CS cis
864 HCONHCH3 N-methylformamide 1A'CS cis
865 HCONHCH3 N-methylformamide 1A'CS trans
866 CH3CSNH2 Ethanethioamide   
867 CH5N2O+ urea, N-protonated 1A'Cs
868 H2NCOHNH2+ urea, protonated 1A'Cs
869 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
870 C3H5OH Cyclopropanol 1AC1
871 C3H6O 2-Propen-1-ol 1AC1
872 C3H6O Acetone enol 1A'Cs
873 C3H6O Oxetane 1A1C2v
874 C3H6O Oxetane 1A'Cs
875 CH3CH2CHO Propanal 1A'Cs
876 CH3COCH3 Acetone 1A1C2v
877 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
878 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
879 C3H7OH 1-Propanol   
880 CH3OC2H5 Ethane, methoxy- 1A'Cs
881 Li2F2 Lithium fluoride dimer   
882 FNO2 Nitryl fluoride 1A1C2v
883 FONO Nitrosyl hypofluorite 1A'CS cis
884 ClONO chlorine nitrite 1A'CS cis
885 CF2O Carbonic difluoride 1A1C2v
886 CF2O+ Carbonic difluoride cation   
887 BF3+ boron trifluoride cation 2B2C2v
888 BF3+ boron trifluoride cation   
889 BClF2 Chlorodifluoroborane   
890 ScF3 Scandium trifluoride 1A1'D3h
891 BCl3 Borane, trichloro- 1A1'D3h
892 BCl3+ Boron Trichloride cation   
893 GaF3 Gallium trifluoride 1A1'D3h
894 GaCl3 Gallium trichloride 1A1'D3h
895 CF3 Trifluoromethyl radical 2A1C3v
896 CF3- Trifluoromethyl anion 1A1C3v
897 CF3+ Trifluoromethyl cation 1A1'D3h
898 CF2Cl difluorochloromethyl radical   
899 SiF3 Silicon trifluoride radical 2A1C3v
900 SiF3+ Silicon trifluoride cation 1A1'D3h
901 CFCl2 dichlorofluoromethyl radical   
902 CBr3 tribromomethyl radical   
903 ClO2F Chloryl fluoride 1A'Cs
904 ClOOCl Dichlorine dioxide 1AC2
905 S2F2 Thio-thionyl fluoride 1A'Cs
906 SSCl2 Thiothionyl chloride   
907 NF3 Nitrogen trifluoride 1A1C3v
908 NCl3 nitrogen trichloride 1A1C3v
909 SbF3 Antimony Trifluoride   
910 AsCl3 Arsenous trichloride 1A1C3v
911 SbCl3 Antimony Trichloride   
912 NBr3 Nitrogen Tribromide 1A1C3v
913 NI3 Nitrogen triiodide   
914 PI3 Phosphorus triiodide   
915 ClF3 Chlorine trifluoride 1A1'D3h
916 ClF3 Chlorine trifluoride 1A1C2v
917 IF3 iodone trifluoride   
918 HClO3 Chloric Acid 1A'Cs
919 HClO3 Chloric Acid 1AC1
920 CHF3 Methane, trifluoro- 1A1C3v
921 SiHF3 trifluorosilane   
922 CHBrF2 Methane, bromodifluoro- 1A'Cs
923 CHFClBr fluorochlorobromomethane 1AC1
924 CHBrCl2 Methane, bromodichloro- 1A'Cs
925 CHF2I difluoroiodomethane   
926 CHBr2F dibromofluoromethane   
927 CHFClI fluorochloroiodomethane   
928 NF3H+ protonated nitrogen trifluoride 1A1C3v
929 AsF3H+ Arsenic trifluoride, protonated   
930 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
931 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
932 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
933 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
934 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
935 C2H4F2 1,2-difluoroethane 1AgC2H anti
936 C2H4F2 1,2-difluoroethane 1AC2 gauche
937 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
938 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
939 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
940 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
941 CH2BrCH2Cl 1-bromo-2-chloroethane   
942 CH2BrCH2Cl 1-bromo-2-chloroethane   
943 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
944 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
945 CH2CHCH2F Allyl Fluoride   
946 CH2CHCH2F Allyl Fluoride   
947 CH3CHCHF trans-1-Fluoro-1-propene   
948 CH2FCH2OH 2-fluoroethanol   
949 CH2ClCH2OH 2-Chloroethanol 1A'Cs
950 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
951 CH2FCH2CH3 1-Fluoropropane 1A'Cs
952 CH2FCH2CH3 1-Fluoropropane   
953 CH3CHFCH3 2-Fluoropropane 1A'Cs
954 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
955 B5H9 pentaborane9   
956 C5H4 pentatetraene   
957 C5H6 Propellane 1A1D3h
958 C5H8 Bicyclo[1.1.1]pentane   
959 C5H8 Ethenylcyclopropane 1A'Cs
960 C5H10 Cyclopentane 1AC1
961 CH2N4 1H-Tetrazole 1A'Cs
962 C3H3N2 imidazolyl radical 2B1C2v
963 C3H3N2- imidizolyl anion 1A1C2v
964 C4H4N pyrrolide radical 2A2C2v
965 C4H4N- pyrrolide anion 1A1C2v
966 C3H4N2 1H-Imidazole 1A'Cs
967 C3H4N2 2H-Imidazole 1A1C2v
968 C3H4N2 4H-Imidazole 1A'Cs
969 C4H5N Pyrrole 1A1C2v
970 C4H6N+ pyrrole, alpha-protonated 1A'Cs
971 C4H6N+ pyrrole, beta-protonated 1A'Cs
972 C4H6N+ pyrrole, protonated 1A1C2v
973 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
974 CH3CH2CH2CN Butanenitrile 1A'Cs
975 NH(C2H5)2 diethylamine 1A'Cs
976 C3O2 Carbon suboxide 1ΣGD∞h
977 B2O3 diboron trioxide   
978 B2O3 diboron trioxide   
979 MgCO3 Magnesium Carbonate 1A1C2v
980 BeCO3 Beryllium Carbonate 1A1C2v
981 HSO4- bisulfate anion 1A'Cs
982 CHOOCHO diformyl ether   
983 C3H3NO Isoxazole 1A'Cs
984 C3H3NO Oxazole 1A'Cs
985 C3H3NS Thiazole   
986 C4H4O Furan 1A1C2
987 CH3COCCH 3-butyn-2-one 1A'Cs
988 C4H4Se selenophene   
989 CH3OCH2CN Methoxyacetonitrile 1A'Cs
990 CH3OCH2CN Methoxyacetonitrile 1AC1
991 CH3SO2NH2 methanesulfonamide 1A'Cs
992 CH2CHSCHCH2 Divinyl sulfide   
993 CH3CH2COOH Propanoic Acid 1A'Cs
994 HCOOC2H5 Ethyl formate 1A'Cs
995 C2H6O2S Dimethyl sulfone 1A1C2v
996 C4H8S Thiophene, tetrahydro- 1AC1
997 C4H10O 1-Butanol 1A'Cs
998 C4H10O Ethoxy ethane 1A1C2v
999 C4H10O Methyl propyl ether 1AC1
1000 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1001 C4H9SH 1-Butanethiol   
1002 BrONO2 Bromine nitrate 1A'Cs
1003 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1004 CF2Cl2 difluorodichloromethane 1A1C2v
1005 TiF4 Titanium tetrafluoride 1A1Td
1006 CF3Br Bromotrifluoromethane 1A1C3v
1007 GeF4 Germanium tetrafluoride 1A1Td
1008 CCl4 Carbon tetrachloride 1A1Td
1009 CBrCl2F bromodichlorofluoromethane   
1010 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1011 CBr2ClF dibromochlorofluoromethane   
1012 CBr2Cl2 dibromodichloromethane 1A1C2v
1013 CCl3I trichloroiodomethane   
1014 CFBr3 fluorotribromomethane 1A1C3v
1015 CFClBrI fluorochlorobromoiodomethane   
1016 CBr3Cl tribromochloromethane 1A1C3v
1017 CF2I2 difluorodiiodomethane   
1018 CBr4 Carbon tetrabromide 1A1Td
1019 CCl2I2 dichlorodiiodomethane   
1020 SiBr4 Silicon tetrabromide 1A1Td
1021 GeBr4 Germanium tetrabromide   
1022 CI4 tetraiodomethane   
1023 SiI4 silicon tetraiodide   
1024 ClOF3 Chlorine trifluoride oxide 1A'Cs
1025 SF4 Sulfur tetrafluoride 1A1C2v
1026 SeF4 Selenium tetrafluoride   
1027 SCl4 Sulfur tetrachloride   
1028 CH2ClCCCl 1,3-dichloropropyne   
1029 CHCl2CCH 3,3-dichloropropyne   
1030 CHCl2CHO dichloroacetaldehyde   
1031 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1032 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1033 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1034 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1035 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1036 CH2FCH2CH2F 1,3-difluoropropane   
1037 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1038 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1039 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1040 XeF4 Xenon tetrafluoride   
1041 C2H2N2O Furazan   
1042 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1043 NH3BF3 Amminetrifluoroboron 1A1C3v
1044 C6H2 hexatriyne 1ΣgD∞h
1045 C6H6 Prismane   
1046 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1047 C6H6 Benzene 1A1gD6h
1048 C6H6 Benzvalene 1A1C2v
1049 C6H6 Dewar Benzene   
1050 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1051 C6H6 Trimethylenecycopropane 1A'D3h
1052 C6H7+ benzene, protonated 1A1C2v
1053 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1054 C6H10 1,5-Hexadiene 1AgC2
1055 C6H10 3-Hexyne 1A1C2v
1056 C6H12 (E)-hex-3-ene 1AGCi
1057 C6H12 (Z)-hex-3-ene 1AC2
1058 C6H12 2,3-dimethylbut-1-ene 1A'C2
1059 C6H12 hex-1-ene 1A'Cs
1060 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1061 C4H2N2 Fumaronitrile 1AgC2h
1062 C5H6N+ Pyridinium 1A1C2v
1063 MgSO4 Magnesium Sulfate 1A1C2v
1064 N2O4 Dinitrogen tetroxide 1AgD2d
1065 C3H2O3 vinylene carbonate   
1066 C2H2O4 Oxalic Acid 1AgC2h
1067 C2H4N2S2 Ethanedithioamide 1AGC2h
1068 C2H4CO3 Ethylene carbonate 1A1C2v
1069 C2H4CO3 Ethylene carbonate 1AC2
1070 C2H4O4 Formic acid dimer 1AGC2h
1071 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1072 C5H6O 2H-Pyran   
1073 C5H6O Pentadienal   
1074 C4H6O2 γ–Butyrolactone 1AC1
1075 C3H6O3 1,3,5-Trioxane 1A1C1
1076 C3H6S3 1,3,5-Trithiane 1A1C3v
1077 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1078 C5H8O Cyclopentanone 1AC2
1079 C5H8O Methyl cyclopropyl ketone 1A'Cs
1080 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1081 C4H8O2 Ethyl acetate 1A'Cs
1082 C5H10O 2-methylbutyraldehyde 1AC1
1083 C5H10O 3-Pentanone 1A1C2v
1084 C4F2 difluorobutadiyne   
1085 ClCOClCO Oxalyl chloride 1AGC2h
1086 B2Cl4 Diboron tetrachloride 1A1D2
1087 C2ClF3 Ethene, chlorotrifluoro-   
1088 CF2CCl2 difluorodichloroethylene 1A1C2v
1089 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1090 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1091 C2Br4 tetrabromoethene   
1092 CF3OF Trifluoromethylhypofluorite 1A'Cs
1093 SiF5- silicon pentafluoride anion   
1094 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1095 PF5 Phosphorus pentafluoride 1A1'D3h
1096 SF5+ pentafluoro sulfur cation 1A1'D3h
1097 IF5 pentafluoroiodine   
1098 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1099 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1100 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1101 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1102 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1103 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1104 CF3COOH trifluoroacetic acid 1A'Cs
1105 C4H3ClO Furan, 2-chloro 1A'Cs
1106 C4H3ClO Furan,3-chloro 1A'Cs
1107 C4H8O2 Butanoic acid 1AC1
1108 C6H5CH2 benzyl radical 2B1Cs
1109 C7H7 cycloheptatrienyl radical 2A2C2v
1110 C7H7+ cycloheptatrienyl cation 1A1'D7h
1111 CH(CN)3 tricyanomethane   
1112 HN=C=C(CN)2 Dicyanoketenimine   
1113 C5H4O2 furfural 1A'OCCO cis
1114 C5H4O2 furfural 1A'OCCO trans
1115 C6H6O 2,5-Cyclohexadienone 1A1C2v
1116 HO2CCHNH2CH2OH Serine 1AC1
1117 C5H8O2 Acetylacetone 1AC2
1118 C7H10 Norbornene   
1119 C6H12O Oxepane   
1120 F2CCCF2 tetrafluoroallene   
1121 CF3COO- trifluoro acetate anion 1A'Cs
1122 CF3COF trifluoroacetyl fluoride 1A'Cs
1123 PF6 Hexafluorophosphate neutral 2B2C2v
1124 PF6- Hexafluorophosphate ion 1A1GOh
1125 SF6 Sulfur Hexafluoride 1A1GOh
1126 SeF6 Selenium hexafluoride 1A1GOh
1127 SF5Cl sulfur chloropentafluoride 1A1C4v
1128 CF3CHF2 pentafluoroethane 1A'Cs
1129 C8H6 Calicene 1A1C2v
1130 C8H8 cubane 1A1GOh
1131 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1132 C8H16 cyclooctane 1A1D4d
1133 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1134 C6H12N2 Triethylenediamine 1A1D3
1135 S4N4 Tetrasulfur tetranitride   
1136 C6H5CHO benzaldehyde 1A'Cs
1137 C5H9NO2 Proline 1AC1
1138 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1139 C2Cl6 hexachloroethane 1A1gD3d
1140 C6H4F2 1,4-difluorobenzene 1AgD2h
1141 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1142 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1143 C6H4Cl2 1,4-dichlorobenzene   
1144 C6H5NO nitrosobenzene 1A'Cs
1145 C9H20 Nonane 1A1C2v
1146 C(CN)4 tetracyanomethane 1A1Td
1147 C3H3N3O3 cyanuric acid 1A1'D3h
1148 C3F6 hexafluoropropene   
1149 C6H3F3 Benzene trifluoride 123 1A1C2v
1150 C8H18O 1-Octanol   
1151 C10H8 Azulene 1A1C2v
1152 C10H8 naphthalene 1AgD2h
1153 C10H10 bullvalene   
1154 C10H22 Decane 1AGC2h
1155 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1156 B12H12-- Dodecahydrododecaborate(2-)   
1157 C12H8 biphenylene 1AgD2h
1158 C6H12O6 Inositol 1A1GD3d
1159 S2F10 disulphur decafluoride   
1160 C13H10 Fluorene   
1161 C14H14 Bibenzyl 1AC2
1162 C12H10N2 azobenzene 1AGC2h
1163 C6H5COC6H5 benzophenone 1AC2
1164 C19H16 Triphenylmethane 1AC3
1165 C24H12 Coronene 1A1GD6h
1166 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 H+ Hydrogen atom cation h+  
4 D2 Deuterium diatomic d2  
5 HD Deuterium hydride hd  
6 H3+ hydrogen trimer cation h3+  
7 Li+ Lithium atom cation li+  
8 Na- Sodium atom anion na-  
9 Na+ Sodium atom cation na+  
10 K- Potassium atom anion k-  
11 K+ Potassium atom cation k+  
12 Cu Copper atom cu  
13 Cu- Copper atom anion cu-  
14 Cu+ Copper atom cation cu+  
15 NaH sodium hydride nah  
16 CuH Copper monohydride cuh  
17 Zn- Zinc atom anion zn-  
18 Zn+ Zinc atom cation zn+  
19 BeH- berylium monohydride anion beh-  
20 BeH+ beryllium monohydride cation beh+  
21 MgH- magnesium monohydride anion mgh-  
22 MgH+ magnesium monohydride cation mgh+  
23 CaH+ Calcium monohydride cation cah+  
24 ZnH Zinc monohydride znh  
25 BeH2 beryllium dihydride beh2  
26 CaH2 Calcium Hydride cah2  
27 ZnH2 Zinc hydride znh2  
28 B+ Boron atom cation b+  
29 AlH aluminum monohydride alh  
30 BH2+ Boron dihydride cation bh2+  
31 AlH2- aluminum dihydride anion alh2-  
32 AlH2+ aluminum dihydride cation alh2+  
33 BH3 boron trihydride bh3  
34 GaH3 Gallium trihydride gah3  
35 AlH4- Aluminum tetrahydride anion alh4-  
36 Ti- Titanium atom anion ti-  
37 Ti+ Titanium atom cation ti+  
38 CH- methylidyne anion ch-  
39 CH+ Methylidyne cation ch+  
40 SiH2 silicon dihydride sih2  
41 SiH2- silicon dihydride anion sih2-  
42 SiH2+ silicon dihydride cation sih2+  
43 SiH3- Silyl anion sih3-  
44 CD4 methane-d4 cd4  
45 CH2D2 methane-d2 ch2d2  
46 CH3D methane-d ch3d  
47 CHD3 methane-d3 chd3  
48 SiH4+ Silane cation sih4+  
49 NH2- amino anion nh2-  
50 PH2- Phosphino anion ph2-  
51 PH2+ Phosphino cation ph2+  
52 AsH2+ Arsenic dihydride cation ash2+  
53 ND3 Ammonia-d3 nd3  
54 Cr Chromium atom cr  
55 D2O Deuterium oxide d2o  
56 D2S Hydrogen sulfide-d2 d2s  
57 Mn Manganese atom mn  
58 I Iodine atom iodine  
59 DF Hydrofluoric acid-d df  
60 DCl Hydrochloric acid-d dcl  
61 HI Hydrogen iodide hi  
62 HI+ Hydrogen iodide cation hi+  
63 H2F+ dihydrogen fluoride cation h2f+  
64 H2I+ Iodonium h2i+  
65 Ar Argon atom ar  
66 Fe Iron atom fe  
67 NeH+ neon hydrogen cation neh+  
68 Co Cobalt atom cobalt  
69 Ni Nickel atom ni  
70 Li2 Lithium diatomic li2  
71 LiK Lithium Potassium lik  
72 NaK Sodium Potassium nak  
73 K2 Potassium diatomic k2  
74 Cu2 Copper diatomic cu2  
75 Mg2 Magnesium diatomic mg2  
76 Ca2 Calcium diatomic ca2  
77 LiBH4 Lithium borohydride libh4  
78 C2H+ Ethynyl cation c2h+  
79 ZnCH2 Zinc methylene znch2  
80 CCH2 vinylidene vinylidene  
81 CuCH3 monomethyl copper cuch3  
82 ZnCH3 Zinc monomethyl znch3  
83 CH3CH methylmethylene ch3ch  
84 CH2SiH2 silaethylene ch2sih2  
85 C2H5- Ethyl anion c2h5-  
86 C2H5+ Ethyl cation c2h5+  
87 CH3SiH3 methyl silane ch3sih3  
88 GeH3CH3 methyl germane geh3ch3  
89 C2H7+ Ethane, protonated c2h7+  
90 BeN- Beryllium mononitride anion ben-  
91 BeN+ Beryllium mononitride cation ben+  
92 CN+ Cyano cation cn+  
93 CP Carbon monophosphide cp  
94 CP- carbon monophosphide anion cp-  
95 CP+ carbon monophosphide cation cp+  
96 SiN Silicon nitride sin  
97 SiN- silicon mononitride anion sin-  
98 SiN+ silicon mononitride cation sin+  
99 SiP- Silicon monophosphide anion sip-  
100 SiP+ Silicon monophosphide cation sip+  
101 TiN Titanium mononitride tin  
102 AsN Arsenic mononitride asn  
103 AsP Arsenic monophosphide asp  
104 SbN Antimony nitride sbn  
105 As2 Arsenic diatomic as2  
106 HNC hydrogen isocyanide hnc  
107 HCP Phosphaethyne hcp  
108 HPO Hydrogen phosphorus oxide hpo  
109 CNH2+ N-protonated hydrogen isocyanide cnh2+  
110 H2CN+ hydrocyanonium cation h2cn+  
111 HCNH+ N-protonated HCN hcnh+  
112 P2H4 Diphosphine p2h4  
113 CH3PH2 Methyl phosphine ch3ph2  
114 CH3NH3+ protonated methylamine ch3nh3+  
115 LiO- lithium oxide anion lio-  
116 NaO- sodium oxide anion nao-  
117 NaO+ sodium oxide cation nao+  
118 CuO Copper Monoxide cuo  
119 BeO beryllium oxide beo  
120 BeS beryllium sulfide bes  
121 MgO magnesium oxide mgo  
122 MgS magnesium sulfide mgs  
123 ZnO zinc monoxide zno  
124 ZnS Zinc sulfide zns  
125 BO- boron monoxide anion bo-  
126 AlO- Aluminum monoxide anion alo-  
127 AlO+ aluminum monoxide cation alo+  
128 BS- boron monosulfide anion bs-  
129 BS+ boron monosulfide cation bs+  
130 AlS- aluminum monosulfide anion als-  
131 AlS+ aluminum monosulfide cation als+  
132 BO+ boron monoxide cation bo+  
133 CS carbon monosulfide cs  
134 CS- carbon monosulfide anion cs-  
135 CS+ carbon monosulfide cation cs+  
136 SiO- silicon monoxide anion sio-  
137 SiO+ silicon monoxide cation sio+  
138 SiS- silicon monosulfide anion sis-  
139 SiS+ silicon monosulfide cation sis+  
140 CSe- Carbon monoselenide anion cse-  
141 CSe+ Carbon monoselenide cation cse+  
142 NS+ nitrogen sulfide cation ns+  
143 PO+ phosphorus monoxide cation po+  
144 PS+ phosphorus monosulfide cation ps+  
145 SO- sulfur monoxide anion so-  
146 SeS Selenium monosulfide ses  
147 NaOH sodium hydroxide naoh  
148 HCS- Thioformyl anion hcs-  
149 HCS+ Thioformyl cation hcs+  
150 HNS Sulfur imide hns  
151 HO2- Hydroperoxy anion ho2-  
152 HS2 Thiosulfeno radical hs2  
153 HOCH hydroxycarbene hoch  
154 NH3O Ammonia Oxide nh3o  
155 H2POH Phosphinous acid h2poh  
156 H3PO Phosphine oxide h3po  
157 H3O2+ hydrogen peroxide, protonated h3o2+  
158 CH3SeH Methane selenol ch3seh  
159 CH3OH2+ Methanol, protonated ch3oh2+  
160 H2ONH3 Water Ammonia Dimer h2onh3  
161 KF Potassium Fluoride kf  
162 KCl Potassium Chloride kcl  
163 CuF Copper monofluoride cuf  
164 CuCl Copper monochloride cucl  
165 NaBr Sodium Bromide nabr  
166 KBr Potassium Bromide kbr  
167 KI Potassium Iodide ki  
168 BeF- Beryllium monofluoride anion bef-  
169 BeF+ Beryllium monofluoride cation bef+  
170 MgF- magnesium fluoride anion mgf-  
171 MgCl- magnesium monochloride anion mgcl-  
172 MgCl+ magnesium monochloride cation mgcl+  
173 ZnF- Zinc monofluoride anion znf-  
174 ZnF+ Zinc monofluoride cation znf+  
175 ZnCl Zinc monochloride zncl  
176 BeCl- beryllium monochloride anion becl-  
177 BeCl+ beryllium monochloride cation becl+  
178 BCl boron monochloride bcl  
179 BBr Boron monobromide bbr  
180 CF+ carbon monofluoride cation cf+  
181 CCl- carbon monochloride anion ccl-  
182 CCl+ carbon monochloride cation ccl+  
183 SiCl- silicon monochloride anion sicl-  
184 SiCl+ silicon monochloride cation sicl+  
185 SbF Antimony monofluoride sbf  
186 SbCl Antimony monochloride sbcl  
187 FO- flourine oxide anion fo-  
188 FO+ fluorine monoxide cation fo+  
189 ClO- chlorine monoxide anion clo-  
190 SF- sulfur monofluoride anion sf-  
191 SCl- sulfur monochloride anion scl-  
192 BrO- Bromine monoxide anion bro-  
193 ClF- clorine monofluoride anion clf-  
194 ICl Iodine monochloride icl  
195 IBr Iodine monobromide ibr  
196 I2 Iodine diatomic i2  
197 HCCl Chloromethylene hccl  
198 CHBr bromomethylene chbr  
199 DOCl Hypochlorous acid-d docl  
200 FHF Hydrogen difluoride fhf  
201 FHF- Hydrogen difluoride anion fhf-  
202 NH2F monofluoroamine nh2f  
203 H2F2 Hydrogen fluoride dimer h2f2  
204 CD3Cl methyl chloride d3 cd3cl  
205 CH3I methyl iodide ch3i  
206 Ne2 Neon diatomic ne2  
207 C3H3- Propargyl anion c3h3-  
208 C3H3+ cyclopropenyl cation cpr+  
209 C3H3+ Propargyl cation c3h3+  
210 C3H5+ Allyl cation allyl+  
211 Zn(CH3)2 dimethyl zinc dmz  
212 SiH2(CH3)2 dimethylsilane dms  
213 CuCN Copper cyanide cucn  
214 CN2 3H-Diazirin-3-ylidene cn2  
215 N3- azide anion n3-  
216 HCNN diazomethyl radical hcnn  
217 CH2N2 diazirine ch2n2  
218 CH2NN diazomethane ch2nn  
219 CH3NC methyl isocyanide ch3nc  
220 NHCHNH2 aminomethanimine cn2h4  
221 C2H5N Aziridine c2h5n  
222 CH2CHNH2 aminoethene aminoethene  
223 CH2NCH3 N-methylmethanimine nmm  
224 CH3CHNH ethanimine ethanimine  
225 NH2BHNH2 diaminoborane nh2bhnh2  
226 NH2CH2NH2 diaminomethane nh2ch2nh2  
227 CH3NHCH3 Dimethylamine ch3nhch3  
228 NH2CH2NH3+ diaminoethane, protonated pdam  
229 CNO- fulminate cno-  
230 NCO- cyanate nco-  
231 SCN- thiocyanide anion scn-  
232 BO2- Boron dioxide anion bo2-  
233 NNS Nitrogen sulfide nns  
234 PPO Phosphorus oxide phosphide ppo  
235 CO2- Carbon dioxide anion co2-  
236 CO2+ Carbon dioxide cation co2+  
237 OCS+ Carbonyl sulfide cation cos+  
238 SiO2 silicon dioxide sio2  
239 CS2+ Carbon disulfide cation cs2+  
240 GeS2 Germanium disulfide ges2  
241 NO2- Nitrogen dioxide anion no2-  
242 PO2- Phosphorus dioxide anion po2-  
243 PO2+ Phosphorus dioxide cation po2+  
244 SO2- Sulfur dioxide anion so2-  
245 SO2+ Sulfur dioxide cation so2+  
246 CS2H+ Carbon disulfide, protonated cs2h+  
247 HNCO Isocyanic acid hnco  
248 HOCN cyanic acid hocn  
249 HCO2- formate anion hco2-  
250 HNNO nitrosoazane hnno  
251 HOCO+ Hydrocarboxyl cation hoco+  
252 HNO2 Nitrous acid hno2  
253 HCCOH ethynol hccoh  
254 Mg(OH)2 Magnesium dihydroxide h2mgo2  
255 CH2O2 Dioxirane diox  
256 H2O3 Hydrogen trioxide h2o3  
257 NaOCH3 Sodium methoxide naoch3  
258 CH3CO- Acetyl anion ch3co-  
259 CH3CO+ acetyl cation ch3co+  
260 CH3OO- methylperoxy anion ch3oo-  
261 CH3OO+ methylperoxy cation ch3oo+  
262 CH2CHOH ethenol ch2choh  
263 H2CONH2+ protonated formamide h2conh2+  
264 NH3CHO+ Formamide, N-Protonated nh3cho+  
265 CH2(OH)2 methanediol ch2o2h2  
266 CH3OOH Methyl peroxide ch3ooh  
267 H2OH2CO water formaldehyde dimer h2oh2co  
268 CH3OHH2O methanol water dimer ch3ohh2o  
269 H2OCH3OH water methanol dimer h2och3oh  
270 ZnF2 Zinc difluoride znf2  
271 FCN Cyanogen fluoride fcn  
272 ClCN chlorocyanogen clcn  
273 BeF2 Beryllium fluoride bef2  
274 MgF2 Magnesium fluoride mgf2  
275 BeCl2 Beryllium chloride becl2  
276 MgCl2 Magnesium dichloride mgcl2  
277 CaCl2 Calcium Chloride cacl2  
278 ZnCl2 Zinc dichloride zncl2  
279 CaF2 Calcium difluoride caf2  
280 BrNO Nitrosyl bromide brno  
281 CCl2 dichloromethylene ccl2  
282 CCl2- dichloromethylene anion ccl2-  
283 SiCl2 Dichlorosilylene sicl2  
284 GeF2 Germanium difluoride gef2  
285 ClOO+ chloroperoxy cation cloo+  
286 OClO+ Chlorine dioxide cation oclo+  
287 ClS2 Sulfur chloride cls2  
288 NF2+ Difluoroamino cation nf2+  
289 F2O Difluorine monoxide f2o  
290 SF2- sulfur difluoride anion sf2-  
291 Cl2O Dichlorine monoxide cl2o  
292 SCl2 Sulfur dichloride scl2  
293 BrOCl Bromine hypochlorite brocl  
294 BrOBr Bromine oxide brobr  
295 F3- trifluoride anion f3-  
296 Cl3- trichloride anion cl3-  
297 HFCO formyl fluoride hfco  
298 COHCl Formyl chloride cohcl  
299 COHBr Formyl bromide cohbr  
300 BHF2 Difluoroborane bhf2  
301 BHCl2 Borane, dichloro- bhcl2  
302 HOClO Chlorous acid hoclo  
303 CH2FCl fluorochloromethane ch2fcl  
304 CH2BrI bromoiodomethane ch2bri  
305 CH2CHF+ fluoroethene cation ch2chf+  
306 C2H3Cl Ethene, chloro- ch2chcl  
307 C2H3Br vinyl bromide c2h3br  
308 CH3OCl methyl hypochlorite ch3ocl  
309 C2H5F fluoroethane c2h5f  
310 CH3CH2Cl Ethyl chloride c2h5cl  
311 CH3SiFH2 fluoromethylsilane ch3sifh2  
312 KrF2 Krypton difluoride krf2  
313 C2H3CCH 1-Buten-3-yne c2h3cch  
314 C4H4 cyclobutadiene cbd  
315 H2CCCCH2 Butatriene h2cccch2  
316 C4H6 Cyclobutene c822355  
317 C4H6 Methylenecyclopropane c6142730  
318 CH2CCHCH3 1,2-Butadiene butad12  
319 CH2CHCHCH2 1,3-Butadiene c106990  
320 CH3CCCH3 2-Butyne c503173  
321 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
322 CH3CHCHCH3 2-Butene, (E)- bute2e  
323 CH3CHCHCH3 2-Butene, (Z)- bute2z  
324 B(CH3)3 trimethylborane bme3  
325 Al(CH3)3 trimethyl aluminum tma  
326 CH2CH(CH3)2 Isobutyl radical isobutyl  
327 SiH(CH3)3 trimethylsilane trimsi  
328 P4 Phosphorus tetramer p4  
329 HCCCN Cyanoacetylene hcccn  
330 C3H3N acrylonitrile ch2chcn  
331 CH5N3 Guanidine guanidine  
332 CH6N3+ guanidinium ch6n3+  
333 C3H7N Cyclopropylamine cpram  
334 C3H7N Azetidine azet  
335 C2H8N2 Ethylenediamine ethdiam  
336 CH3NHNHCH3 dimethyl hydrazine dmh  
337 CH3CH(NH2)CH3 2-Propanamine pram2  
338 N(CH3)3 Trimethylamine trimeam  
339 As(CH3)3 trimethyl arsine tmas  
340 Li2O2 dilithium dioxide li2o2  
341 B2O2 Diboron dioxide b2o2  
342 CO3-- carbonate co3--  
343 NO3+ nitrogen trioxide cation no3+  
344 SO3- Sulfur trioxide anion so3-  
345 SO3+ Sulfur trioxide cation so3+  
346 SeO3 selenium trioxide seo3  
347 HCO3- bicarbonate anion hco3-  
348 C2H2CO cyclopropenone c2h2co  
349 HCCCHO 2-propynal hcccho  
350 H2CO3 Carbonic acid h2co3  
351 H2CS3 thiocarbonic acid h2cs3  
352 H2NO3+ Nitric Acid, Protonated h2no3+  
353 CH3COO- acetate anion ch3coo-  
354 CH3ONO Methyl nitrite ch3ono  
355 H3BO3 Boric acid h3bo3  
356 H3CO3+ carbonic acid, protonated h3co3+  
357 C3H4O 2-Propyn-1-ol c107197  
358 C3H4O allenol c9000071  
359 C3H4O Methylketene c6004440  
360 NH2CSNH2 Thiourea thiourea  
361 C2H4O2 1,3-dioxetane c2h4o2  
362 CH3COOH Acetic acid ch3cooh  
363 CH3OCHO methyl formate ch3ocho  
364 CHOCH2OH hydroxy acetaldehyde haa  
365 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
366 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
367 HCOOHH2O Formic acid water dimer hcoohh2o  
368 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
369 CH3CONH2 Acetamide acetamide  
370 C3H6O Propylene oxide prox  
371 C3H6S Thietane thietane  
372 C3H6S Thiirane, methyl- methiirane  
373 CH3CSCH3 Thioacetone ch3csch3  
374 C2H6O2 1,2-Ethanediol ethdiol  
375 CH3OOCH3 dimethylperoxide dmp  
376 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
377 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
378 CH3COHCH3+ acetone, protonated acetoneh+  
379 CH3CHOHCH3 Isopropyl alcohol isoproh  
380 C3H7SH 1-Propanethiol prsh  
381 CH3CHSHCH3 2-Propanethiol isoprsh  
382 CH3SCH2CH3 Ethane, (methylthio)- etsme  
383 H2OCH3OCH3 water dimethylether dimer h2och3och3  
384 Na2F2 Sodium Fluoride Dimer na2f2  
385 Na2Cl2 Disodium dichloride na2cl2  
386 C2F2 difluoroacetylene c2f2  
387 C2Cl2 dichloroacetylene c2cl2  
388 ClNO2 Nitryl chloride clno2  
389 BrONO Bromine nitrite brono  
390 N2F2 (Z)-Difluorodiazene n2f2_z  
391 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
392 COFCl Carbonic chloride fluoride cofcl  
393 CCl2O Phosgene cl2co  
394 Cl2CS Thiophosgene cl2cs  
395 COBr2 Carbonic dibromide cobr2  
396 BF3 Borane, trifluoro- bf3  
397 AlF3 Aluminum trifluoride alf3  
398 AlF2Cl Aluminum chloride difluoride alclf2  
399 AlFCl2 Aluminum dichloride fluoride alcl2f  
400 AlCl3 Aluminum trichloride alcl3  
401 BBr3 Boron tribromide bbr3  
402 AlBr3 Aluminum Bromide albr3  
403 ClO3 Chlorine trioxide clo3  
404 ClO3- chlorate anion clo3-  
405 BrO3- Bromate anion bro3-  
406 CCl3 Trichloromethyl radical ccl3  
407 CCl3- Trichloromethyl anion ccl3-  
408 CCl3+ Trichloromethyl cation ccl3+  
409 SiCl3+ trichlorosilyl cation sicl3+  
410 FOOF Perfluoroperoxide foof  
411 F2SO Thionyl Fluoride f2so  
412 FSSF Difluorodisulfane fssf  
413 SOCl2 thionyl chloride socl2  
414 SeOCl2 selenium oxychloride seocl2  
415 PF3 Phosphorus trifluoride pf3  
416 AsF3 Arsenic trifluoride asf3  
417 PCl3 Phosphorus trichloride pcl3  
418 PBr3 Phosphorus tribromide pbr3  
419 AsBr3 Arsenic tribromide asbr3  
420 ClSSCl Disulfur dichloride s2cl2  
421 SF3 Sulfur trifluoride sf3  
422 BrF3 Bromine trifluoride brf3  
423 CHF2Cl difluorochloromethane chf2cl  
424 CHFCl2 fluorodichloromethane chfcl2  
425 CDCl3 trichloromethane-d cdcl3  
426 SiHCl3 Trichlorosilane sihcl3  
427 CHCl2I dichloroiodomethane chcl2i  
428 CHClBr2 Methane, dibromochloro- chclbr2  
429 CHBr3 bromoform chbr3  
430 CHI3 Iodoform chi3  
431 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
432 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
433 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
434 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
435 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
436 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
437 C2H2Br2 1,1-dibromoethene c2h2br2  
438 CH2FCHO Fluoroacetaldehyde ch2fcho  
439 CH3COF Acetyl fluoride ch3cof  
440 CH2ClCHO chloroacetaldehyde ch2clcho  
441 CH3COCl Acetyl Chloride ch3cocl  
442 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
443 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
444 CH2CFCH3 2-fluoropropene 2fpro  
445 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
446 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
447 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
448 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
449 CH3CH2CH2Br n-propyl bromide prbr  
450 CH3CHBrCH3 i-propyl bromide iprbr  
451 C3H9O+ trimethyl oxonium cation c3h9o+  
452 C5H5- cylopentadienyl anion c5h5-  
453 C5H6 1,3-Cyclopentadiene c542927  
454 C5H6 1-Buten-3-yne, 2-methyl- c78808  
455 C5H6 3-Penten-1-yne, (E)- c2004695  
456 C5H6 3-Penten-1-yne, (Z)- c1574409  
457 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
458 C5H6 Cyclopropylacetylene c6746947  
459 C5H7 cyclopentenyl radical cpyl  
460 C5H8 1,2-Butadiene, 3-methyl- c598254  
461 C5H8 1,2-Pentadiene c591957  
462 C5H8 1,3-Butadiene, 2-methyl- c78795  
463 C5H8 1,3-Pentadiene, (E)- c2004708  
464 C5H8 1,3-Pentadiene, (Z)- c1574410  
465 C5H8 1,4-Pentadiene c591935  
466 C5H8 1-pentyne a1pentyne  
467 C5H8 2,3-Pentadiene c591968  
468 C5H8 Cyclobutane, methylene- c1120565  
469 C5H8 Cyclopentene c142290  
470 CH3CCCH2CH3 2-Pentyne 2pentyne  
471 C5H10 1-Butene, 2-methyl- c563462  
472 C5H10 2-Butene, 2-methyl- c513359  
473 C5H10 2-Pentene, (E)- c646048  
474 C5H10 2-Pentene, (Z)- c627203  
475 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
476 CH2CHCH2CH2CH3 1-pentene pentene  
477 C5H12 Butane, 2-methyl- buta2  
478 C5H12 Pentane pentane  
479 C5H12 Propane, 2,2-dimethyl- neopentane  
480 Si(CH3)4 tetramethylsilane tms  
481 N2O3 Dinitrogen trioxide n2o3  
482 C3H2N2 Malononitrile c3h2n2  
483 C2H3N3 1H-1,2,4-Triazole c288880  
484 C3H4N2 1H-Pyrazole 1hpyraz  
485 C4H5N (E)-2-Butenenitrile c627269  
486 C4H5N (Z)-2-Butenenitrile c1190767  
487 C4H5N 2H-pyrrole pyrrole2  
488 C4H5N 3H-pyrrole pyrrole3  
489 C4H5N Cyclopropanecarbonitrile c5500210  
490 CH2CHCH2CN Allylcyanide ch2chch2cn  
491 C3H6N2 3-Aminopropionitrile c151188  
492 C5H8 Bicyclo[2.1.0]pentane c185944  
493 C5H8 Spiropentane c157404  
494 C4H9N Cyclobutylamine cbam  
495 C4H9N Pyrrolidine pyrrolidine  
496 C3H10N2 1,2-Diaminopropane diampr12  
497 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
498 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
499 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
500 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
501 NC4H12+ tetramethyl ammonium cation nc4h12+  
502 CaCO3 Calcium Carbonate caco3  
503 ONONO Nitrosyl nitrite onono  
504 PO4--- phosphate po4---  
505 SO4-- sulfate so4--  
506 HOONO2 peroxy nitric acid hoono2  
507 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
508 C3H2O2 Propiolic acid c3h2o2  
509 CHOCOOH oxo acetic acid oaa  
510 H2SO4 Sulfuric acid h2so4  
511 H2SeO4 Selenic acid h2seo4  
512 CH3NO3 Methyl nitrate ch3no3  
513 H3PO4 Phosphoric Acid h3po4  
514 C4H4O+ Furan cation furan+  
515 C4H4S Thiophene furans  
516 C3H4O2 β–Propiolactone beta  
517 C3H4O2 2-Propenoic acid propenoic2  
518 C3H4O2 Methyl glyoxal megly  
519 C3H4O2 propanedial propanedial  
520 C3H4O2 propenalol propenalol  
521 HOCHCCHOH allenediol aldiol  
522 C2H4O3 1,2,3-trioxolane c2h4o3  
523 C2H4O3 trioxolane124 triox  
524 HOCH2COOH Hydroxyacetic acid hac  
525 CH2CHCONH2 Acrylamide c79061  
526 CH5N3S Hydrazinecarbothioamide c79196  
527 H2NCH2COOH Glycine glycine  
528 C4H6O cis-2-butenal butenal2c  
529 C4H6O Cyclobutanone cbutone  
530 C4H6O Furan, 2,3-dihydro- furan23h  
531 C4H6O Furan, 2,5-dihydro- furan25h  
532 CH2CHOCHCH2 Vinyl ether vinylether  
533 CHOCHCHCH3 2-Butenal butenal2  
534 C4H6S Thiophene, 2,3-dihydro- thiop23h  
535 C4H6S Thiophene, 2,5-dihydro- thiop25h  
536 C2H6N2O Urea, methyl- c598505  
537 C3H6O2 1,3-Dioxolane dioxolane  
538 CH3COOCH3 methyl acetate aame  
539 CH3SSSCH3 dimethyl trisulfide c2h6s3  
540 C3H7NO dimethylformamide dmf  
541 C3H7NO Propanamide propanam  
542 C2H3OC2H5 Ethene, ethoxy- c109922  
543 C4H8O Cyclobutanol c2919235  
544 C4H8O Furan, tetrahydro- thf  
545 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
546 CH3COCH2CH3 2-Butanone buta2one  
547 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
548 CHOCH2CH2CH3 Butanal butanal  
549 C3H8O2 1,3-Propanediol c504632  
550 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
551 C3H8O2 Methane, dimethoxy- c109875  
552 C3H8O2 Propylene glycol c57556  
553 C3H8S2 1,3-Propanedithiol c109808  
554 C4H10O 1-Propanol, 2-methyl- c78831  
555 C4H10O 2-Butanol, (.+/-.)- butanol2  
556 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
557 C4H10O Propane, 2-methoxy- c598538  
558 C4H10O+ 1-Butanol cation butanol1+  
559 C2H5SC2H5 Diethyl sulfide etset  
560 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
561 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
562 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
563 FNO3 Fluorine nitrate fno3  
564 ClONO2 Chlorine nitrate clono2  
565 TiCl4 Titanium tetrachloride ticl4  
566 ClO4- perchlorate anion clo4-  
567 BF4- tetrafluoroboron anion bf4-  
568 ClFO3 Perchloryl fluoride clfo3  
569 SO2F2 Sulfuryl fluoride so2f2  
570 SO2Cl2 Sulfuryl chloride so2cl2  
571 F3NO Nitrogen trifluoride oxide f3no  
572 F3PO Phosphoryl fluoride pf3o  
573 Cl3PO Phosphoryl chloride pcl3o  
574 CF4 Carbon tetrafluoride cf4  
575 SiF4 Silicon tetrafluoride sif4  
576 CFCl3 Trichloromonofluoromethane cfcl3  
577 CCl4+ Carbon tetrachloride cation ccl4+  
578 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
579 SiCl4 Silane, tetrachloro- sicl4  
580 CF3I trifluoroiodomethane cf3i  
581 CBrCl3 Methane, bromotrichloro- cbrcl3  
582 GeCl4 Germanium Tetrachloride gecl4  
583 CBr3I tribromoiododmethane cbr3i  
584 C2HF3 Trifluoroethylene c2hf3  
585 CHClCCl2 Trichloroethylene chclccl2  
586 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
587 HClO4 perchloric acid hclo4  
588 HSO3F Fluorosulfonic acid hso3f  
589 CF3OH trifluoromethanol cf3oh  
590 CHClCCHCl 1,3-dichloroallene chclcchcl  
591 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
592 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
593 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
594 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
595 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
596 SiCl3CH3 methyltrichlorosilane sicl3ch3  
597 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
598 NH3BCl3 Amminetrichloroboron nh3bcl3  
599 C3H5ClO Oxirane, (chloromethyl)- c106898  
600 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
601 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
602 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
603 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
604 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
605 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
606 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
607 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
608 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
609 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
610 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
611 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
612 C4H9F 1-fluorobutane butaf1  
613 CH3CHFCH2CH3 2-fluorobutane butaf2  
614 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
615 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
616 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
617 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
618 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
619 C6H4 Benzyne benzyne  
620 C6H5- phenyl anion phenyl-  
621 C6H6 2,4-Hexadiyne hexadiyne  
622 C6H6 3,4-Dimethylenecyclobutene cb34m  
623 C6H6+ Benzene cation c6h6+  
624 C6H8 (E)-hexa-1,3,5-triene c821078  
625 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
626 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
627 C6H8 1,3-Cyclohexadiene cyhexadiene13  
628 C6H8 1,4-Cyclohexadiene cyhexadiene14  
629 C6H8 3-Methylenecyclopentene c930267  
630 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
631 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
632 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
633 C6H10 1,3-Hexadiene, (E)- hexdi13e  
634 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
635 C6H10 1,4-Hexadiene, (E)- hexdi14t  
636 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
637 C6H10 1-Butyne, 3,3-dimethyl- c917920  
638 C6H10 1-Hexyne hexyne1  
639 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
640 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
641 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
642 C6H10 2-Hexyne c764352  
643 C6H10 cyclohexene cyclohexene  
644 C6H10 Cyclopentene, 1-methyl- c693890  
645 C6H10 Cyclopentene, 3-methyl- c1120623  
646 C6H10 Cyclopentene, 4-methyl- c1759815  
647 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
648 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
649 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
650 C6H12 (E)-2-Hexene e2hexene  
651 C6H12 (E)-3-methylpent-2-ene c616126  
652 C6H12 (Z)-3-methylpent-2-ene c922623  
653 C6H12 (Z)-hex-2-ene z2hexene  
654 C6H12 2,3-dimethyl-but-2-ene tmeet  
655 C6H12 3-methylenepentane c760214  
656 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
657 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
658 C6H12 Cyclohexane cyclohexane  
659 C6H12 Cyclopentane, methyl- c96377  
660 C6H12 Ethylcyclobutane c4806615  
661 C6H14 Butane, 2,2-dimethyl- buta22  
662 C6H14 Butane, 2,3-dimethyl- buta23  
663 C6H14 Hexane hexane  
664 C6H14 Pentane, 2-methyl- penta2  
665 C6H14 Pentane, 3-methyl- penta3  
666 C4N2 2-Butynedinitrile c4n2  
667 C2H2N4 sym-tetrazine ttz  
668 C3H3N3 1,3,5-Triazine triazine135  
669 CH3N5 5-Aminotetrazole c4418615  
670 C4H4N2 1,3-Diazine diazine13  
671 C4H4N2 Pyrazine pyrazine  
672 C4H4N2 Pyridazine pyridazine  
673 C4H4N2 Succinonitrile c110612  
674 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
675 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
676 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
677 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
678 C5H5N E-2,4-pentadienenitrile bdcn  
679 C5H5N Pyridine pyridine  
680 B3N3H6 borazine borazine  
681 C6H6 Fulvene fulvene  
682 C4H6N2 1H-Imidazole, 2-methyl- c693981  
683 C5H7N (E)-2-Pentenenitrile c26294984  
684 C5H7N (E)-3-Pentenenitrile c16529661  
685 C5H7N (Z)-2-Pentenenitrile c25899507  
686 C5H7N 1H-Pyrrole, 1-methyl- c96548  
687 C5H7N Cyclobutanecarbonitrile c4426113  
688 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
689 C5H9N Butanenitrile, 2-methyl- c18936179  
690 C5H9N Pentanenitrile c110598  
691 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
692 C6H10 Bicyclo[3.1.0]hexane c285585  
693 C5H11N Cyclopentanamine cypentam  
694 C5H11N Piperidine piper  
695 C4H12N2 1,2-Butanediamine c4426486  
696 C4H12N2 2-Methyl-1,2-propanediamine c811938  
697 Li2CO3 Lithium Carbonate li2co3  
698 Na2CO3 Sodium Carbonate na2co3  
699 C2O4-- oxalate anion c2o4  
700 C2H3NO3 Oxamic acid oxamic  
701 C4H4O2 2(5H)-Furanone furanone  
702 C4H4O2 2-Oxetanone, 4-methylene- c674828  
703 C2H4N2O2 Oxalamide oxalamide  
704 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
705 C3H4S3 1,3-Dithiolane-2-thione c822388  
706 C4H5NO 3-Methylisoxazole isox3m  
707 C4H5NO Isoxazole, 5-methyl- c5765446  
708 C4H5NS 4-Methylthiazole c693958  
709 C5H6O 2-methylfuran furan2m  
710 C5H6O 3-Methylfuran furan3m  
711 C5H6S Thiophene, 2-methyl- c554143  
712 C5H6S Thiophene, 3-methyl- c616444  
713 C4H6O2 2,3-Butanedione c431038  
714 C4H6O2 2-Propenoic acid, methyl ester c96333  
715 C4H6O2 Crotonic Acid crot  
716 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
717 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
718 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
719 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
720 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
721 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
722 C4H6OS Vinyl sulfoxide c1115157  
723 CH6N4S Carbonothioic dihydrazide thiacarb  
724 C2H6N2O2 (E)-Azodioxymethane c37765154  
725 C2H6N2O2 Dimethylnitroamine c4164287  
726 C2H6O3S Sulfurous acid, dimethyl ester c616422  
727 C4H7NO 2-Pyrrolidinone c616455  
728 C4H7NO Ethoxyacetonitrile etoaccn  
729 C4H7NO Methacrylamide c79390  
730 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
731 HCONH2CN2H4 formamide aminomethanimine dimer d13  
732 C3H7ONO Propyl nitrite prono  
733 CH3CH(CH3)ONO Isopropyl nitrite c541424  
734 CH3CH(NH2)COOH Alanine alanine  
735 CH3NHCH2COOH Sarcosine sarcosine  
736 NH2CH2CH2COOH β–alanine betaalanine  
737 NH2COOC2H5 Urethane urethane  
738 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
739 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
740 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
741 NH2CONHC2H5 Urea, ethyl- c625525  
742 C4H8O2 1,3-Dioxane dioxan13  
743 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
744 C4H8O2 1,4-Dioxane dioxan14  
745 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
746 C4H8OS s-Ethyl thioacetate c625605  
747 C3H8O3 1,2,3-Propanetriol glycerin  
748 C3H8O2S (Methylsulfonyl)ethane c594434  
749 C4H9NO Butanamide c541355  
750 C4H9NO Propanamide, 2-methyl- c563837  
751 C5H10O 2-Butanone, 3-methyl- c563804  
752 C5H10O 2H-Pyran, tetrahydro- c142687  
753 C5H10O 2-Pentanone mpk  
754 C5H10O Cyclopentanol c96413  
755 C5H10O Oxetane, 3,3-dimethyl- c6921353  
756 C5H10O Pentanal pal  
757 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
758 C5H10S 3-Ethylthio-1-propene c5296628  
759 C5H10S Cyclopentanethiol c1679078  
760 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
761 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
762 C4H10O2 1,1-Dimethoxyethane c534156  
763 C4H10O2 1,3-Butanediol budiol13  
764 C4H10O2 1,4-Butanediol budiol14  
765 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
766 C4H10OS Diethyl sulfoxide c70291  
767 C4H10S2 1,4-Butanedithiol budisl14  
768 C4H11NO Diethylhydroxylamine c3710847  
769 C5H12O 1-Butanol, 2-methyl- c137326  
770 C5H12O 1-Butanol, 3-methyl- c123513  
771 C5H12O 1-Pentanol pentanol1  
772 C5H12O 2-Butanol, 3-methyl- c598754  
773 C5H12O 2-Pentanol peol2  
774 C5H12O 3-Pentanol pentan3ol  
775 C5H12O Butane, 1-methoxy- meobu  
776 C5H12O Propane, 1-ethoxy- proet  
777 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
778 C5H12S 1-Butanethiol, 2-methyl- c1878188  
779 C5H12S 1-Butanethiol, 3-methyl- c541311  
780 C5H12S 1-Pentanethiol c110667  
781 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
782 C5H12S 2-Butanethiol, 2-methyl- c1679090  
783 C5H12S 2-Butanethiol, 3-methyl- c2084186  
784 C5H12S Butane, 1-(methylthio)- c628295  
785 C5H12S Ethyl propyl sulfide c4110503  
786 C5H12S Propane, 2-(ethylthio)- c5145993  
787 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
788 CF3CN Acetonitrile, trifluoro- cf3cn  
789 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
790 B2F4 Diboron tetrafluoride b2f4  
791 C2F4 Tetrafluoroethylene c2f4  
792 C2F4+ Tetrafluoroethylene cation c2f4+  
793 C2FCl3 fluorotrichloroethene c2fcl3  
794 C2Cl4 Tetrachloroethylene c2cl4  
795 AsF5 Arsenic pentafluoride asf5  
796 PCl5 Phosphorus pentachloride pcl5  
797 SF5 Sulfur pentafluoride sf5  
798 SbCl5 Antimony pentachloride sbcl5  
799 BrF5 bromine pentafluoride brf5  
800 ClF5 chlorinepentafluoride clf5  
801 CF3CHO trifluoroacetaldehyde cf3cho  
802 CCl3CHO trichloroacetaldehyde ccl3cho  
803 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
804 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
805 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
806 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
807 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
808 C4H8Cl2 1,4-Dichlorobutane c110565  
809 C4H8Cl2 Butane, 1,2-dichloro- c616217  
810 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
811 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
812 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
813 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
814 C5H11Cl Pentane, 1-chloro- pencl1  
815 C6H5CH3 toluene toluene  
816 C7H8 cycloheptatriene cht  
817 C7H8 Norbornadiene norbor  
818 C7H8 Quadricyclane qucy  
819 C7H12 Norbornane nor  
820 C7H14 cycloheptane c7h14  
821 C7H16 2-methylhexane 2mhex  
822 C7H16 3-methylhexane hex3m  
823 C7H16 heptane heptane  
824 C6H7N 2-Methylpyridine mp  
825 C6H5NH2 aniline aniline  
826 C6H13N 2-Methylpiperidine pip2m  
827 C6H13N cyclohexanamine cham  
828 C6H15N triethylamine tea  
829 N2O5 Dinitrogen pentoxide n2o5  
830 C4H2O3 Maleic Anhydride malan  
831 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
832 C5H5NO 2(1H)-Pyridinone c72762006  
833 C5H5NO 2(3H)-Pyridinone c9000048  
834 C5H5NO 2(5H)-Pyridinone c9000037  
835 C5H5NO 2-Pyridinol c109104  
836 C5H5NO 3(2H)-Pyridinone c9000004  
837 C5H5NO 3(4H)-Pyridinone c9000026  
838 C5H5NO 3(6H)-Pyridinone c9000015  
839 C5H5NO 3-Pyridinol c109002  
840 C5H5NO 4(1H)-Pryidinone c9000060  
841 C5H5NO 4(3H)-Pryidinone c9000059  
842 C5H5NO 4-Pyridinol c626642  
843 C6H5OH phenol phenol  
844 C6H6O 2,4-Cyclohexadienone c24599573  
845 C6H5SH Benzenethiol phsh  
846 C4H8O2S Sulfolane sulfolane  
847 CH(C2H3)3 trivinyl methane tvm  
848 C6H10O cyclohexanone chexo  
849 C6H12O hexanal c6h12o  
850 C3H7OC3H7 di-n-propyl ether propr  
851 CF3COCl trifluoroacetyl chloride cf3cocl  
852 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
853 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
854 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
855 CCl3CHCl2 pentachloroethane ccl3chcl2  
856 C6H5F Fluorobenzene bzf  
857 C6H5Cl chlorobenzene bzcl  
858 C6H5Br bromobenzene bzbr  
859 C6H5CCH phenylacetylene phac  
860 C8H6 benzocyclobutadiene bcbd  
861 C8H6 Pentalene pentalene  
862 C6H5CHCH2 Styrene styrene  
863 C8H8 cyclooctatetraene cot  
864 C6H5CH2CH3 Ethylbenzene etbz  
865 CH3C6H4CH3 meta-xylene mxylene  
866 CH3C6H4CH3 paraxylene pxylene  
867 C8H18 Octane c8h18  
868 C6H5CN phenyl cyanide phcn  
869 C4O4-- squarate dianion c4o4--  
870 S8 Octasulfur s8  
871 C6H4O2 parabenzoquinone pbq  
872 C4H4N2O2 Uracil uracil  
873 C6H5OCH3 Anisole anisole  
874 C6H12O2 Methyl pivalate c598981  
875 C6H12O2 Hexanoic acid hexa  
876 C4F4 tetrafluorcyclobutadiene c4f4  
877 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
878 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
879 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
880 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
881 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
882 C2F6 hexafluoroethane c2f6  
883 IF7 Iodine heptafluoride if7  
884 C6H4F2 metadifluorobenzene mdfb  
885 C6H4F2 orthodifluorobenzene odfb  
886 C9H8 Indene indene  
887 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
888 C9H12 n-propyl benzene prbz  
889 C5H4N4 purine purine  
890 C8H7N Indole indole  
891 C6H5NO2 Nitrobenzene c6h5no2  
892 C6H5COOH benzoic acid benzo  
893 CH3COC6H5 acetophenone acph  
894 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
895 C10H16 adamantane adamantane  
896 C6N4 Tetracyanoethylene tcne  
897 C6N4- tetracyanoethylene anion tcne-  
898 C4F6 perfluorobutadiene c4f6  
899 C3F8 perfluoropropane c3f8  
900 Fe(CO)5 Iron pentacarbonyl ipc  
901 Fe(C5H5)2 ferrocene fecp2  
902 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
903 C12H8 Acenaphthylene acenaph  
904 C12H10 biphenyl biphenyl  
905 C12H10 Heptalene heptalene  
906 C6F6 hexafluorobenzene c6f6  
907 C14H10 Anthracene anth  
908 C14H10 Phenanthrene phenanthrene  
909 C16H10 Pyrene pyrene  
910 C18H12 Tetracene tetracene