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List of which calculations are completed at B3LYPultrafine /cc-pVTZ

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 He Helium atom 1SKh
8 He Helium atom   
9 He+ Helium atom cation 2SKh
10 HeH+ Helium hydride cation 1ΣC∞v
11 He2+ helium diatomic cation 2ΣuD∞h
12 Li Lithium atom 2SKh
13 Li- Lithium atom anion 1SKh
14 Li+ Lithium atom cation 1SKh
15 Na Sodium atom 2SKh
16 Na+ Sodium atom cation 1SKh
17 LiH Lithium Hydride 1ΣC∞v
18 LiH+ lithium hydride cation 2ΣC∞v
19 NaH sodium hydride 1ΣC∞v
20 NaH+ sodium hydride cation 2ΣC∞v
21 Be Beryllium atom 1SKh
22 Be+ Beryllium atom cation 2SKh
23 Mg Magnesium atom 1SKh
24 Mg+ Magnesium atom cation 2SKh
25 BeH beryllium monohydride 2ΣC∞v
26 MgH magnesium monohydride 2ΣC∞v
27 CaH Calcium monohydride 2ΣC∞v
28 CaH+ Calcium monohydride cation 2ΣC∞v
29 TiH Titanium monohydride 4ΦC∞v
30 ZnH+ Zinc, protonated   
31 BeH2 beryllium dihydride 1ΣgD∞h
32 BeH2+ Beryllium dihydride cation 2ΣC∞v
33 BeH2+ Beryllium dihydride cation 2ΣuD∞h
34 BeH2+ Beryllium dihydride cation   
35 MgH2 magnesium dihydride 1ΣgD∞h
36 B Boron atom 2PKh
37 B Boron atom 4PKh
38 B+ Boron atom cation 1SKh
39 Al Aluminum atom 2PKh
40 Al- Aluminum atom anion 3PKh
41 Al+ Aluminum atom cation 1SKh
42 Sc Scandium atom 2DKh
43 Sc+ Scandium cation 3DKh
44 Ga Gallium atom 2P 
45 Ga- Gallium atom anion 3POh
46 Ga+ Gallium atom cation 1S 
47 BH Boron monohydride 1ΣC∞v
48 BH Boron monohydride 3ΠC∞v
49 BH- boron monohydride anion 4ΣC∞v
50 ScH Scandium monohydride 1ΣC∞v
51 ScH+ Scandium monohydride cation 2ΣC∞v
52 GaH Gallium monohydride 1ΣC∞v
53 GaH+ Gallium monohydride cation 2ΣC∞v
54 BH2 boron dihydride 2A1C2v
55 BH2- boron dihydride anion 3B1C2v
56 BH2- boron dihydride anion 1A1C2v
57 BH2+ Boron dihydride cation 1ΣgD∞h
58 AlH2 aluminum dihydride 2A1C2v
59 BH3 boron trihydride 1A1'D3h
60 BH3+ boron trihydride cation 2B2C2v
61 BH3+ boron trihydride cation  C2v
62 AlH3 aluminum trihydride 1A1'D3h
63 AlH3- aluminum trihydride anion  C3v
64 ScH3 Scandium trihydride 1A1'D3h
65 ScH3 Scandium trihydride 1A1C3v
66 GaH3 Gallium trihydride 1A1'D3h
67 BH4 borohydride 2B2C2v
68 BH4- borohydride anion 1A1Td
69 C Carbon atom 3P0Kh
70 C Carbon atom 3P1Kh
71 C- Carbon atom anion 2DKh
72 C+ Carbon atom cation 2PKh
73 Si Silicon atom 3PKh
74 Si Silicon atom 1SKh
75 Si- Silicon atom anion 4SKh
76 Si+ Silicon atom cation 2PKh
77 Ge Germanium atom 3PKh
78 Ge- Germanium anion 4SKh
79 Ge+ Germanium cation 2PKh
80 CH Methylidyne 2Π1/2C∞v
81 SiH Silylidyne 2ΠC∞v
82 SiH- silicon monohydride anion 3ΣC∞v
83 SiH+ silicon monohydride cation 1ΣC∞v
84 GeH germylidene 2ΠC∞v
85 GeH+ Germaniun monohyrdide cation 1ΣC∞v
86 CH2 Methylene 3B1C2v
87 CH2 Methylene 3ΣGD∞h
88 CH2 Methylene 1A1C2v
89 CH2- methylene anion 2B1C2v
90 CH2+ methylene cation 2A1C2v
91 CH2+ methylene cation 2ΠD∞h
92 SiH2 silicon dihydride 1A1C2v
93 SiH2 silicon dihydride 3B1C2v
94 GeH2 germylene 1A1C2v
95 GeH2- germylene anion 2B1C2v
96 CH3 Methyl radical 2A1D3h
97 CH3- methyl anion 1A1C3v
98 CH3+ methyl cation 1A1'D3h
99 SiH3 Silyl radical 2A1C3v
100 SiH3+ Silyl cation 1A1'D3h
101 GeH3 Germyl radical 2A1C3v
102 GeH3+ germyl cation 1A1'D3h
103 CD4 methane-d4 1A1Td
104 CH2D2 methane-d2 1A1C2v
105 CH3D methane-d 1A1C3v
106 CH4 Methane 1A1Td
107 CH4- Methane anion 2A1Td
108 CHD3 methane-d3 1A1C3v
109 SiH2D2 silane-d2   
110 SiH4 Silane 1A1Td
111 GeH4 Germane 1A1Td
112 SiH5+ Silane, protonated   
113 N Nitrogen atom 4SKh
114 N+ Nitrogen atom cation 3PKh
115 P Phosphorus atom 4SKh
116 V Vanadium atom 4FKh
117 V+ Vanadium atom cation 5DKh
118 As Arsenic atomic 4SKh
119 As- Arsenic anion 3PKh
120 As+ Arsenic cation 3PKh
121 PH phosphorus monohydride 3Σ-C∞v
122 AsH Arsenic monohydride 3ΣC∞v
123 AsH Arsenic monohydride 1ΣC∞v
124 AsH+ Arsenic monohydride cation 2ΠC∞v
125 ND2 Amidogen-d2 2B1C2v
126 NH2 Amino radical 2B1C2v
127 NH2+ Amino cation 3B1C2v
128 NH2+ Amino cation 1A1C2v
129 PH2 Phosphino radical 2B1C2v
130 AsH2+ Arsenic dihydride cation 1A1C2v
131 NH3 Ammonia 1A1C3v
132 NH3- Ammonia anion 2A1C3v
133 NH3+ ammonia cation 2A2"D3h
134 PH3 Phosphine 1A1C3v
135 PH3+ Phosphine cation 2A1C3v
136 AsH3 Arsine 1A1C3v
137 AsH3+ Arsine cation 2A1C3v
138 AsH4+ Arsonium   
139 NH4 Ammonium radical   
140 NH4+ ammonium cation 1A1Td
141 PH4 Phosphoranyl radical   
142 PH4+ phosphonium cation   
143 O Oxygen atom 3SKh
144 O+ Oxygen atom cation 4SKh
145 S Sulfur atom 3PKh
146 S Sulfur atom   
147 S- Sulfur atom anion 2PKh
148 S+ Sulfur atom cation 4SKh
149 Se Selenium atom 3PKh
150 Se- Selenium atom anion 2PKh
151 Se+ Selenium atom cation 4SKh
152 OH Hydroxyl radical 2ΠC∞v
153 OH- hydroxide anion 1ΣC∞v
154 OH+ hydoxyl cation 3ΣC∞v
155 HS Mercapto radical 2ΠC∞v
156 HS- mercapto anion 1ΣC∞v
157 HS+ sulfur monohydride cation 3ΣC∞v
158 CrH Chromium hydride 6ΣC∞v
159 CrH+ Chromium hydride cation 5ΣC∞v
160 HSe Selenium monohydride 2ΠC∞v
161 HSe- selenium monohydride anion 1ΣC∞v
162 HSe+ selenium monohydride cation 3ΣC∞v
163 H2O Water 1A1C2v
164 H2O- water anion 2A1C2v
165 H2O- water anion 2A'Cs
166 H2O+ water cation 2B1C2v
167 HDO Water-d1 1A1C2v
168 H2S Hydrogen sulfide 1A1C2v
169 H2S- Hydrogen sulfide anion 2A'Cs
170 H2S+ Hydrogen sulfide cation 2B1C2v
171 H2Se Hydrogen selenide 1A1C2v
172 H2Se+ Hydrogen selenide cation 2B1C2v
173 H3O+ hydronium cation 1A1C3v
174 H3S+ Sulfonium cation 1A1C3v
175 H3Se+ Hydrogen Selenide, protonated 1A1C3v
176 F Fluorine atom 2PKh
177 F- Fluorine atom anion 1SKh
178 F+ Fluorine atom cation 3SKh
179 F+ Fluorine atom cation 1DKh
180 Cl Chlorine atom 2PKh
181 Cl- Chlorine atom anion 1SKh
182 Cl+ Chlorine atom cation 3PKh
183 Cl+ Chlorine atom cation 1DKh
184 Br Bromine atom 2PKh
185 Br- Bromine atom anion 1SKh
186 Br+ Bromine atom cation 3PKh
187 HF Hydrogen fluoride 1ΣC∞v
188 HF- hydrogen fluoride anion 2ΣC∞v
189 HF+ hydrogen fluoride cation 2ΠC∞v
190 HCl Hydrogen chloride 1ΣC∞v
191 HCl- hydrogen chloride anion 2ΣC∞v
192 HCl+ hydrogen chloride cation 2ΠC∞v
193 HBr hydrogen bromide 1ΣC∞v
194 HBr- hydrogen bromide anion 2ΣC∞v
195 HBr+ hydrogen bromide cation 2ΠC∞v
196 H2Cl+ dihydrogen monochloride cation 1A1C2v
197 H2Br+ protonated hydrogen bromide 2A1C2v
198 Ne Neon atom 1SKh
199 Ne Neon atom   
200 Ne+ Neon atom cation 2PKh
201 Ar Argon atom 1SKh
202 Kr Krypton atom 1SKh
203 Kr+ Krypton cation 2PKh
204 HeLi+ Helium Lithium cation   
205 NeH neon hydrogen 2ΣC∞v
206 ArH+ Argon hydride cation 1ΣC∞v
207 KrH+ Protonated Krypton 1ΣC∞v
208 H2Ar H2 Ar dimer 1ΣC∞v
209 Li2 Lithium diatomic 1ΣgD∞v
210 NaLi lithium sodium 1ΣC∞v
211 Na2 Sodium diatomic 1ΣgD∞h
212 Na2- sodium diatomic anion 2ΣuD∞h
213 Na2+ sodium diatomic cation 2ΣgD∞h
214 Be2 Beryllium diatomic 1ΣgD∞h
215 Be2 Beryllium diatomic 3ΠgD∞h
216 BeMg Beryllium Magnesium 1ΣC∞v
217 Mg2 Magnesium diatomic 1ΣgD∞h
218 Ca2 Calcium diatomic 1ΣGD∞h
219 LiB Lithium boride 3ΠC∞v
220 LiAl Lithium Aluminum   
221 NaAl Sodium aluminum 1ΣC∞v
222 BeB Beryllium monoboride 2ΠC∞v
223 B2 Boron diatomic 3ΣgD∞h
224 B2 Boron diatomic 1ΣgD∞h
225 B2 Boron diatomic 5ΣuD∞h
226 B2+ Boron diatomic cation 2ΠD∞h
227 BAl Boron Aluminum 3ΣC∞v
228 BGa Boron Gallium 3ΣC∞v
229 AlGa Aluminum Gallium 3ΣC∞v
230 AlGa Aluminum Gallium 1ΣC∞v
231 Ga2 Gallium diatomic 3Piu 
232 HBBH Diborane(2) 3ΣGD∞h
233 LiBH4 Lithium borohydride 1A1C3v
234 B2H4 Diborane(4) D2d 1A1D2d
235 HBHHBH Diborane(4) C2V 1A1C2v
236 B2H6 Diborane 1AgD2h
237 B2H6+ Diborane cation   
238 Al2H6 dialane 1AGD2h
239 Ga2H6 digallane 1AGD2h
240 LiC Lithium Carbide 4ΣC∞v
241 BeC Beryllium Carbide 3Σ-C∞v
242 BeC Beryllium Carbide   
243 CaC Calcium monocarbide   
244 BC boron monocarbide 4Σ-C∞v
245 AlC Aluminum carbide 4ΣC∞v
246 BSi Boron silicide 4ΣC∞v
247 BSi Boron silicide 2ΣC∞v
248 C2 Carbon diatomic 1Σg+D∞h
249 C2 Carbon diatomic 3Σg- 
250 C2+ carbon diatomic cation 4ΣgD∞h
251 SiC silicon monocarbide 3ΣC∞v
252 SiC silicon monocarbide 1ΣC∞v
253 GeC Germanium monocarbide 1ΣC∞v
254 SiGe Silicon Germanium   
255 C2H Ethynyl radical 2ΣC∞v
256 C2H- Ethynyl anion 1ΣC∞v
257 C2H+ Ethynyl cation 1ΣC∞v
258 C2H2 Acetylene 1ΣgD∞h
259 C2H2+ acetylene cation 2ΠuD∞h
260 C2H2+ acetylene cation   
261 CCH2 vinylidene 1A1C2v
262 CCH2 vinylidene 3B2C2v
263 H2CC- vinylidene anion   
264 HCCH- acetylene anion   
265 HCCH- acetylene anion   
266 Si2H2 disilyne   
267 Si2H2 disilyne   
268 Si2H2 disilyne   
269 Si2H2 disilyne   
270 CH3Li methyl lithium 1A1C3v
271 CH2BH methyleneborane 1A1C2v
272 C2H3 vinyl 2A'Cs
273 C2H3- vinyl anion 1A'Cs
274 C2H3+ vinyl cation 1A1C2V bridging H
275 C2H3+ vinyl cation 1A1C2V HCCH2
276 C2H4 Ethylene 1AgD2h
277 C2H4- Ethylene anion 2AgC2h
278 C2H4+ Ethylene cation 2B3D2
279 Si2H4 Disilene   
280 Si2H4 Disilene   
281 Si2H4 Disilene   
282 CH3BH2 methylborane 1A'Cs
283 C2H5 Ethyl radical 2A'Cs
284 C2H5- Ethyl anion 1A'Cs
285 C2H6 Ethane 1A1gD3d
286 C2H6 Ethane 1A1'D3h
287 Si2H6 disilane 1EuD3d
288 LiN Lithium Nitride 3ΣC∞v
289 LiP Lithium monophosphide   
290 LiP Lithium monophosphide   
291 BeN Beryllium mononitride 4ΣC∞v
292 BeN Beryllium mononitride 2ΠC∞v
293 BeN+ Beryllium mononitride cation 3ΣC∞v
294 BeN+ Beryllium mononitride cation 1ΣC∞v
295 MgN Magnesium Nitride   
296 MgN Magnesium Nitride   
297 BP Boron monophosphide 3ΠC∞v
298 BP Boron monophosphide 1ΣC∞v
299 AlP Aluminum monophosphide 3ΣC∞v
300 AlP Aluminum monophosphide 3ΠC∞v
301 AlP Aluminum monophosphide 1ΣC∞v
302 GaN Gallium mononitride 3ΠC∞v
303 GaN Gallium mononitride 1ΣC∞v
304 GaP Gallium monophosphide 3ΣC∞v
305 GaP Gallium monophosphide 1ΣC∞v
306 GaAs Gallium arsenide 3Π 
307 GaAs Gallium arsenide 1Σ 
308 BN boron nitride 3ΠC∞v
309 BN boron nitride 1ΣC∞v
310 CN Cyano radical 2ΣC∞v
311 CN- cyanide anion 1ΣC∞v
312 SiP Silicon monophosphide 2ΠC∞v
313 N2 Nitrogen diatomic 1ΣgD∞h
314 N2 Nitrogen diatomic   
315 N2- nitrogen diatomic anion 2ΠgD∞h
316 N2+ diatomic nitrogen cation 2ΣgD∞h
317 PN Phosphorus mononitride 1ΣC∞v
318 P2 Phosphorus diatomic 1ΣgD∞h
319 AsN Arsenic mononitride 1ΣC∞v
320 AsP Arsenic monophosphide 1ΣC∞v
321 HCN Hydrogen cyanide 1ΣC∞v
322 HCN+ hydrogen cyanide cation 2ΠC∞v
323 HNC+ hydrogen isocyanide cation   
324 HCP+ Phosphaethyne cation   
325 NNH+ Dinitrogen monohydride cation 1ΣC∞v
326 HPO Hydrogen phosphorus oxide 1A'Cs
327 LiNH2 lithium amide   
328 HBNH Boranimine 1ΣC∞v
329 CNH2 Aminomethylidyne radical 2B2C2v
330 H2CN Dihydrogen cyanide radical 2B2C2v
331 HCNH methyleneazane 2A'CS cis
332 HCNH methyleneazane 2A'CS trans
333 H2NN Isodiazene   
334 N2H2 (E)-diazene 1AgC2h
335 N2H2 (Z)-Diazene 1A1C2v
336 N2H2+ trans-diazene cation 2AGC2h
337 CH2NH Methanimine 1A'Cs
338 CH2NH+ Methanimine cation   
339 CHNH2 aminomethylene   
340 CHNH2+ Aminocarbene cation   
341 CH2PH Phosphaethene 1A'Cs
342 BH2NH2 Boranamine   
343 CH2NH2+ methyleneamine cation 1A1C2v
344 N2H4 Hydrazine 1AC2
345 N2H4+ hydrazine cation 2AGC2h
346 P2H4 Diphosphine 1AC2
347 CH3NH2 methyl amine 1A'Cs
348 CH3NH2+ methyl amine cation 2A'Cs
349 CH3PH2 Methyl phosphine 1A'Cs
350 SiH3NH2 Silane, amino   
351 N2H5+ protonated hydrazine 1A'Cs
352 BH3PH3 borane phosphine   
353 BH3NH3 borane ammonia 1A1C3v
354 CH3NH3 methyl ammonium radical 2A1C3v
355 CH3PH3+ methyl phosphine, protonated 1A1C3v
356 NH3NH3 Ammonia Dimer 1AgC2h
357 NH3NH3 Ammonia Dimer 1A'Cs
358 N2H7+ ammonia ammonium dimer   
359 LiO lithium oxide 2ΣC∞v
360 LiS Lithium monosulfide 2ΠC∞v
361 LiS+ Lithium sulfide cation 3ΣC∞v
362 NaO sodium monoxide 2ΣC∞v
363 NaS Sodium sulfide 2ΠC∞v
364 LiSe Lithium monoselenide   
365 BeO beryllium oxide 1ΣC∞v
366 BeO+ Beryllium monoxide cation 2ΠC∞v
367 CaO Calcium monoxide 1ΣC∞v
368 CaS Calcium sulfide 1ΣC∞v
369 ZnO zinc monoxide 1ΣC∞v
370 BO boron monoxide 2ΣC∞v
371 ScO Scandium monoxide 2ΣC∞v
372 GaO Gallium monoxide 2ΣC∞v
373 GaS Gallium monosulfide   
374 CO Carbon monoxide 1ΣC∞v
375 CO- carbon monoxide anion 2ΠC∞v
376 CO+ carbon monoxide cation 2ΣC∞v
377 SiO Silicon monoxide 1ΣC∞v
378 SiS silicon monosulfide 1ΣC∞v
379 TiO Titanium monoxide 3ΔC∞v
380 CSe Carbon monoselenide 1ΣC∞v
381 GeO Germanium monoxide 1ΣC∞v
382 GeO+ Germanium monoxide cation 2ΣC∞v
383 GeS Germanium monosulfide 1ΣC∞v
384 SiSe Silicon Monoselenide   
385 SiSe+ Silicon Monoselenide cation   
386 GeSe Germanium monoselenide   
387 NO Nitric oxide 2ΠC∞v
388 NO- nitric oxide anion 3ΣC∞v
389 NO+ nitric oxide cation 1ΣC∞v
390 NS Mononitrogen monosulfide 2ΠC∞v
391 NS- nitrogen sulfide anion 3ΣC∞v
392 PO Phosphorus monoxide 2ΠC∞v
393 PS phosphorus sulfide 2ΣC∞v
394 VO Vanadium monoxide 4Σ- 
395 NSe Nitrogen monoselenide 2ΠC∞v
396 AsS Arsenic monosulfide 2ΠC∞v
397 PSe Phosphorus monoselenide 2ΠC∞v
398 AsSe Arsenic monoselenide 2ΠC∞v
399 O2 Oxygen diatomic 3ΣgD∞h
400 O2 Oxygen diatomic 1ΔgD∞h
401 O2- oxygen diatomic anion 2ΠD∞h
402 O2-- dioxygen dianion   
403 O2+ diatomic oxygen cation 2ΠgD∞h
404 SO Sulfur monoxide 3ΣC∞v
405 SO Sulfur monoxide 1ΣC∞v
406 SO+ sulfur monoxide cation 2ΠC∞v
407 S2 Sulfur diatomic 3ΣgD∞h
408 SeO Selenium monoxide 3ΣC∞v
409 Se2 Selenium diatomic 3ΣgD∞h
410 LiOH lithium hydroxide 1ΣC∞v
411 BeOH beryllium monohydroxide 2A'Cs
412 BeOH beryllium monohydroxide 2ΣC∞v
413 HBO Boron hydride oxide 1ΣC∞v
414 HBS hydrogen boron sulfide 1ΣC∞v
415 COH Hydroxymethylidyne   
416 COH+ Carbon Monoxide, protonated 1ΣC∞v
417 HCO Formyl radical 2A'Cs
418 HCO- formyl anion 1A'Cs
419 HCO+ Formyl cation 1ΣC∞v
420 HNO Nitrosyl hydride 1A'Cs
421 HNO+ Nitrosyl hydride cation 2A'Cs
422 NOH Hydroxyimidogen 3A"Cs
423 NOH+ O-protonated nitric oxide 2A'Cs
424 HO2 Hydroperoxy radical 2A"Cs
425 HO2+ Hydroperoxy cation 3A"Cs
426 HSO+ Sulfur Monoxide, S-protonated   
427 SOH Sulfur Hydroxide   
428 SOH+ Sulfur Monoxide, protonated   
429 HS2 Thiosulfeno radical 2A"Cs
430 H2CO Formaldehyde 1A1C2v
431 H2CO- formaldehyde anion 2A'Cs
432 H2CO- formaldehyde anion   
433 H2CO+ formaldehyde cation 2B2C2v
434 HOCH hydroxycarbene 1A'CS trans
435 HOCH hydroxycarbene 1A'CS cis
436 H2CS Thioformaldehyde 1A1C2v
437 H2CS- thioformaldehyde anion   
438 H2CS- thioformaldehyde anion   
439 H2CS+ thioformaldehyde cation 2B2C2v
440 H2CSe Selenoformaldehyde   
441 H2NO nitroxide 2B1C2v
442 H2NO nitroxide 2A'Cs
443 H2O2 Hydrogen peroxide 1AC2
444 H2O2 Hydrogen peroxide 1AgC2h
445 H2O2+ Hydrogen peroxide cation 2BgC2h
446 H2O2+ Hydrogen peroxide cation 2A1C2v
447 H2OO water oxide   
448 HOSH hydrogen thioperoxide   
449 H2S2 Disulfane 1AC2
450 H2S2+ hydrogen disulfide cation 2BgC2h
451 H2Se2 hydrogen diselenide   
452 CH2OH Hydroxymethyl radical 2AC1
453 CH2OH+ hydroxymethyl cation 1A'Cs
454 CH3O- methoxy anion 1A1C3v
455 CH3O+ Methoxy cation 3A1C3v
456 CH3S thiomethoxy 2A'C3v
457 H2CSH+ Thioformaldehyde, protonated 1A'Cs
458 NH2OH hydroxylamine 1A'Cs
459 NH2OH+ Hydroxylamine cation   
460 NH3O Ammonia Oxide 1A1C3v
461 H2POH Phosphinous acid 1A1'CS trans
462 H2POH Phosphinous acid 1A1'CS cis
463 H3PO Phosphine oxide 1A1C3v
464 NH2SH Thiohydroxylamine   
465 NH2SH Thiohydroxylamine   
466 NH3S sulfidoazane   
467 CH3OH Methyl alcohol 1A'Cs
468 CH3OH- Methyl alcohol anion 2A'Cs
469 CH3OH- Methyl alcohol anion 2A'CS eclipsed
470 CH3OH+ Methyl alcohol cation 2A"Cs
471 CH3OH+ Methyl alcohol cation 2AC1
472 CH3SH Methanethiol 1A'Cs
473 CH3SH+ Methanethiol cation 2A"Cs
474 SiH3OH silanol   
475 CH3SeH Methane selenol 1A'Cs
476 NH2OH2+ protonated hydroxylamine   
477 NH3OH+ N-protonated hydroxylamine   
478 H2OH2O water dimer 1A'Cs
479 CH3SH2+ protonated methylsulfide 1A'Cs
480 H2ONH3 Water Ammonia Dimer 1A'C1
481 H5O2+ Dihydroxonium ion 1AC2
482 LiF lithium fluoride 1ΣC∞v
483 LiCl lithium chloride 1ΣC∞v
484 NaF sodium fluoride 1ΣC∞v
485 NaF+ sodium fluoride cation 2ΣC∞v
486 NaCl Sodium Chloride 1ΣC∞v
487 LiBr Lithium Bromide 1ΣC∞v
488 LiF+ lithium fluoride cation 2ΠC∞v
489 BeF- Beryllium monofluoride anion 1ΣC∞v
490 MgF+ magnesium fluoride cation 1ΣC∞v
491 TiCl Titanium Monochloride 4ΣC∞v
492 ZnF Zinc monofluoride 2ΣC∞v
493 CaBr Calcium monobromide   
494 BF Boron monofluoride 1ΣC∞v
495 AlF Aluminum monofluoride 1Σ+C∞v
496 AlCl Aluminum monochloride 1ΣC∞v
497 ScF Scandium monofluoride 1ΣC∞v
498 BBr Boron monobromide 1ΣC∞v
499 GaF Gallium monofluoride 1ΣC∞v
500 GaF+ Gallium monofluoride cation 2ΣC∞v
501 AlBr Aluminum monobromide   
502 GaCl Gallium monochloride 1ΣGC∞v
503 GaCl+ Gallium monochloride cation 2ΣC∞v
504 GaBr Gallium monobromide   
505 CF Fluoromethylidyne 2ΠC∞v
506 SiF silicon monofluoride 2ΠC∞v
507 SiF- silicon monofluoride anion 3ΣC∞v
508 SiF+ silicon monofluoride cation 1ΣC∞v
509 SiCl Clorosilylidyne 2ΠC∞v
510 CBr Carbon monobromide 2ΠC∞v
511 GeF Germanium monofluoride 2ΠC∞v
512 GeF+ Germanium monofluoride cation 1ΣC∞v
513 GeCl Germanium monochloride 2ΠC∞v
514 GeCl+ Germanium monochloride cation   
515 SiBr Silicon monobromide 2ΠC∞v
516 SiBr+ Silicon monobromide cation   
517 NCl nitrogen monochloride 3ΣC∞v
518 AsF Arsenic monofluoride 3ΣC∞v
519 AsF Arsenic monofluoride 1ΔC∞v
520 NBr nitrogen monobromide 3Σ-C∞v
521 AsCl Arsenic monochloride 3ΣC∞v
522 PBr Phosphorus monobromide   
523 FO Oxygen monofluoride 2ΠC∞v
524 ClO Monochlorine monoxide 2ΠC∞v
525 ClO+ chlorine monoxide cation 3ΣC∞v
526 SF Monosulfur monofluoride 2ΠC∞v
527 SF+ sulfur monofluoride cation 3ΣC∞v
528 SCl sulfur monochloride 2ΠC∞v
529 SCl+ sulfur monochloride cation 3ΣgC∞v
530 BrO Bromine monoxide 2ΠC∞v
531 BrO- Bromine monoxide anion 1ΣC∞v
532 BrO+ Bromine monoxide cation   
533 SeF Selenium monofluoride 2ΠC∞v
534 SBr Sulfur monobromide radical   
535 SBr+ Sulfur monobromide cation   
536 SeCl Selenium monochloride 2ΠC∞v
537 SeBr Selenium monobromide   
538 BrCl Bromine monochloride 1ΣC∞v
539 F2 Fluorine diatomic 1ΣgD∞h
540 F2- flourine diatomic anion 2ΣuD∞h
541 F2+ flourine diatomic cation 2ΠgD∞h
542 ClF Chlorine monofluoride 1Σ+C∞v
543 ClF+ clorine monofluoride cation 2ΠC∞v
544 Cl2 Chlorine diatomic 1ΣgD∞h
545 Cl2- chlorine diatomic anion 2ΣuD∞h
546 Cl2+ chlorine diatomic cation 2ΠgD∞h
547 BrF Bromine monofluoride 1ΣC∞v
548 Br2 Bromine diatomic 1ΣgD∞h
549 Br2- bromine diatomic anion 2ΣuD∞h
550 Br2+ bromine diatomic cation 2ΠgD∞h
551 HCF Fluoromethylene 1A'Cs
552 HCF Fluoromethylene 3A"Cs
553 HCCl Chloromethylene 1A'Cs
554 HCCl Chloromethylene 3A"Cs
555 HSiF fluorosilylene   
556 HSiCl Chlorosilylene   
557 HSiBr monobromosilylene   
558 HOF Hypofluorous acid 1A'Cs
559 DOCl Hypochlorous acid-d 1A'Cs
560 HOCl hypochlorous acid 1A'Cs
561 HOCl+ hypochlorous acid cation   
562 HOBr Hypobromous acid 1A'Cs
563 HOBr+ Hypobromous acid cation 2A"Cs
564 F2H+ Fluorine, protonated 1A'Cs
565 ClFH+ Chlorine fluoride, F-protonated   
566 FClH+ Chlorine fluoride, Cl-protonated   
567 Cl2H+ Chlorine, protonated 1A'Cs
568 CH2Br bromomethyl radical   
569 CH2F fluoromethyl radical 2ACs
570 CH2F+ fluoromethyl cation   
571 CH2Cl+ chloromethyl cation   
572 CH2Cl chloromethyl radical 2A'Cs
573 CH2Cl chloromethyl radical 2B1C2v
574 NH2Cl chloramine 1A'Cs
575 CH3F+ methyl fluoride cation   
576 CD3F methylfluoride-d3 1A1C3v
577 CH3F Methyl fluoride 1A1C3v
578 CD3Cl methyl chloride d3 1A1C3v
579 CH3Cl Methyl chloride 1A1C3v
580 CH3Cl+ Methyl chloride cation   
581 SiH3F monofluorosilane 1A1C3v
582 SiH3Cl chlorosilane 1A1C1
583 CH3Br methyl bromide 1A1C3v
584 GeH3F monofluorogermane   
585 GeH3Cl monochlorogermane   
586 SiH3Br bromosilane 1A1C3v
587 NH3Cl+ protonated monochloroammonia   
588 CH3ClH+ methyl chloride, protonated   
589 NH4Cl Ammonium chloride   
590 LiNe+ Lithium Neon cation   
591 Ne2+ Neon diatomic cation 2ΣuD∞h
592 Ar2 Argon diatomic 1SgD∞h
593 Ar2+ Argon diatomic cation 2ΣuD∞h
594 Li3 Lithium trimer 2B2C2v
595 Li3+ Lithium trimer cation 1A1'D3h
596 C3 carbon trimer 1ΣgD∞h
597 C3 carbon trimer 1A1C2v
598 SiC2 Silicon dicarbide   
599 C3H3 cyclopropenyl radical 2A'Cs
600 C3H3 Propargyl radical 2B1Cs
601 C3H4 cyclopropene 1A1C2v
602 CH2CCH2 allene 1A1D2d
603 CH3CCH propyne 1A'C3v
604 C3H5 Allyl radical 2A2C2v
605 C3H5 Allyl radical 2A"Cs
606 CH3CHCH 1-propenyl radical 2A'Cs
607 C3H6 Cyclopropane 1A1'D3h
608 CH2CHCH3 Propene 1A'Cs
609 C3H7 n-Propyl radical 2A"C1
610 C3H7+ cyclopropane, protonated   
611 CH3CHCH3 Isopropyl radical 2AC2
612 CH3CHCH3+ Isopropyl cation 1AC2
613 C3H8 Propane 1A1C2v
614 Si3H8 trisilane   
615 LiCN lithium cyanide 1ΣC*V LiCN
616 LiCN lithium cyanide 1A'Cs
617 LiCN lithium cyanide 1ΣC*V LiNC
618 NaCN Sodium Cyanide 1ΣC∞v
619 NaCN Sodium Cyanide 1ACs
620 NaCN Sodium Cyanide 1ΣC∞v
621 ZnCN Zinc monocyanide 2ΣC∞v
622 ZnNC Zinc isocyanide 2ΣC∞v
623 AlCN Aluminum monocyanide   
624 AlNC Aluminum isocyanide   
625 CN2 3H-Diazirin-3-ylidene 1A1C2v
626 CNN Diazocarbene   
627 NCN Cyanoimidogen 3ΣgD∞h
628 NCN Cyanoimidogen 1ΣgD∞h
629 N3 azide radical 2ΠgD∞h
630 N3+ azide cation 3ΣgD∞h
631 N3+ azide cation 3ΣC∞v
632 HCCN cyanomethylene 3A"Cs
633 HCCN cyanomethylene 3ΣC∞v
634 HCCN cyanomethylene   
635 HN3 hydrogen azide 1A'Cs
636 HN3+ Hydrazoic acid cation   
637 HNCNH diiminomethane 1AC2
638 CH2NN diazomethane 1A1C2v
639 NH2CN cyanamide 1A'Cs
640 NH2CN cyanamide 1A1C2v
641 HNNNH+ 1,2-Triazadienium   
642 NH2NN+ hydrazoic acid, protonated   
643 CH3CN Acetonitrile 1A1C3v
644 CH3CN- acetonitrile anion 2EC3v
645 CH3CN- acetonitrile anion 2A'Cs
646 CHNCH2 2H-Azirine   
647 CHNHCH 1H-Azirine   
648 H2CCNH Ethenimine   
649 H2CNCH methyleneaminomethylene   
650 HCCNH2 Ethynamine   
651 HCNCH2+ 2H-Azirine cation   
652 HNCNH2+ diiminomethane, protonated 1A'Cs
653 NCNH3+ Cyanamide, protonated 1A1C3v
654 NH2CNH+ cyanamide, cn protonated   
655 NH3CN+ cyanamide, amine protonated   
656 CH2CHNH vinylazine 2A"CS cis
657 CH2CHNH vinylazine 2A"CS trans
658 CH3CHN methylmethaniminyl radical 2A'Cs
659 NHCHNH2 aminomethanimine 1AC1
660 C2H5N Aziridine 1A'C1
661 CH3CHNH ethanimine 1A'CS NH down
662 C2H5NH+ Protonated Aziridine 1A1C2v
663 C2H6N+ aziridine, protonated 1A1C2v
664 NH2CH2NH2 diaminomethane 1A1C2v
665 CH3CH2NH2 Ethylamine 1A'Cs
666 CH3CH2NH2 Ethylamine   
667 CH3NHCH3 Dimethylamine 1A'Cs
668 CH3PHCH3 dimethylphosphine 1A'Cs
669 (CH3)2NH2+ dimethylammonium cation 1A1C2v
670 CH3CH2NH3+ ethylamine, protonated 1A'Cs
671 Li2O dilithium oxide 1ΣgD∞h
672 Li2S dilithium sulfide 1ΣGD∞h
673 Li2S dilithium sulfide 1A1C2v
674 Na2O disodium monoxide 1ΣgLinear
675 Na2O disodium monoxide 1A1C2v
676 Na2S Sodium sulfide   
677 Na2S Sodium sulfide   
678 LiO2 Lithium dioxide   
679 NaO2 Sodium superoxide   
680 CCO Dicarbon monoxide 3ΣC∞v
681 CCO Dicarbon monoxide 1ΠC∞v
682 NCO isocyanato radical 2ΠC∞v
683 N2O Nitrous oxide 1ΣC∞v
684 N2O- Nitrous oxide anion 2A'Cs
685 NNS Nitrogen sulfide 1ΣC∞v
686 PPO Phosphorus oxide phosphide 1ΣC∞v
687 CO2 Carbon dioxide 1ΣgD∞h
688 CO2+ Carbon dioxide cation 2ΠC∞v
689 OCS Carbonyl sulfide 1ΣC∞v
690 CS2 Carbon disulfide 1ΣgD∞h
691 CS2- Carbon disulfide anion 2A1C2v
692 TiO2 Titanium dioxide 1A1C2v
693 SiS2 Silicon disulfide 1ΣGD∞h
694 GeO2 Germanium dioxide 1ΣgD∞h
695 OCSe Carbonyl selenide 1ΣC∞v
696 SCSe Carbon sulfide selenide   
697 GeS2 Germanium disulfide 1ΣGD∞h
698 CSe2 Carbon diselenide 1A1D∞h
699 NO2 Nitrogen dioxide 2A1C2v
700 NO2+ Nitrogen dioxide cation 1ΣGD∞h
701 NSO sulfinyl amidogen   
702 PO2 Phosphorus dioxide 2A1C2v
703 SNO Nitrogen oxide sulfide   
704 AsO2 Aresenic dioxide 2A1C2v
705 O3 Ozone 1A1Cs
706 SO2 Sulfur dioxide 1A1C2v
707 SSO Disulfur monoxide 1A'Cs
708 S3 Sulfur trimer 1A1C2v
709 S3 Sulfur trimer   
710 S3+ Sulfur trimer cation 2B2C2v
711 SeO2 Selenium dioxide 1A1C2v
712 SeO2+ Selenium dioxide cation 2A1C2v
713 HCCO ketenyl radical 2ΠC∞v
714 HCCO ketenyl radical 2A"Cs
715 HCNO fulminic acid 1ΣC∞v
716 HCNO fulminic acid 1A'Cs
717 HNCO Isocyanic acid 1A'Cs
718 HOCN cyanic acid 1A'Cs
719 HNCS Isothiocyanic acid   
720 HNCS Isothiocyanic acid   
721 HSCN thiocyanic acid 1A'Cs
722 HNNO+ Nitrous oxide, N-protonated 1A'Cs
723 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
724 HCOO formate neutral radical 2A'Cs
725 HOCO Hydrocarboxyl radical 1A'cis
726 HOCO Hydrocarboxyl radical 1A'trans
727 HNO2 Nitrous acid 1A'Cs
728 O3H+ protonated ozone 1A'Cs
729 O3H+ protonated ozone   
730 SO2H+ protonated sulfur dioxide 1A'Cs
731 C2H2O Oxirene 1A1C2v
732 CH2CO Ketene 1A1C2v
733 HCCOH ethynol 1A'Cs
734 CH2CS Thioketene   
735 Be(OH)2 Beryllium hydroxide   
736 Be(OH)2 Beryllium hydroxide   
737 NH2NO Nitrosamide 1AC1
738 CH2O2 Dioxirane 1A1C2v
739 H2COO Dioxymethyl radical 2A'Cs
740 H2COO+ dioxymethyl cation 2A'Cs
741 HCOOH Formic acid 1A'Cs
742 HCOOH Formic acid   
743 H2O3 Hydrogen trioxide 1AC2
744 HSSSH trisulfane 1A'Cs
745 NaOCH3 Sodium methoxide 1A1C3v
746 CH2BOH hydroxy(methylene)borane 1A'Cs
747 BH3CO Borane carbonyl 1A1C3v
748 CH3BO Borane, methyloxo- 1A1C3v
749 CH2COH+ ketene, protonated   
750 CH3CO Acetyl radical 2A'Cs
751 CH2NOH formaldoxime 1A'Cs
752 CH3NO nitrosomethane 1A'Cs
753 CHONH2 formamide 1A'Planar
754 CHONH2 formamide 1ANon-Planar
755 CNOH3 1,2-oxaziridine 1AC1
756 HOCHNH hydroxymethylimine 1A'CS H all up
757 HOCHNH hydroxymethylimine 1A'CS OH down
758 HOCHNH hydroxymethylimine 1A'CS CH up
759 CHSNH2 thioformamide   
760 NHCHSH Methanimidothioic acid   
761 CH3OO methylperoxy radical 2A"Cs
762 C2H4O Ethylene oxide 1A1C2v
763 C2H4O+ ethylene oxide cation   
764 CH2CHOH ethenol 1A'Cs
765 CH3CHO Acetaldehyde 1A'Cs
766 CH3CHO+ acetaldehyde cation   
767 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
768 C2H4S Thiirane 1A1C2v
769 CH2CHSH Ethenethiol   
770 CH3CHS Thioacetaldehyde 1A'C1
771 H2CONH2+ protonated formamide 1A'Cs
772 NH2CHOH+ Formamide, O-protonated   
773 CH2(OH)2 methanediol 1AC2
774 CH3OOH Methyl peroxide 1AC1
775 CH3SSH Hydrogen methyl disulfide   
776 HSCH2SH Methanedithiol   
777 C2H4OH+ ethylene oxide, protonated 1A'Cs
778 CH3CHOH 1-hydroxy-ethyl radical 2AC1
779 CH3CHOH+ acetaldehyde, protonated 1A'Cs
780 NH2CH2OH aminomethanol   
781 CH3CH2OH Ethanol 1A'Cs
782 CH3OCH3 Dimethyl ether 1A1C2v
783 CH3CH2SH ethanethiol 1A'Cs
784 CH3CH2SH ethanethiol 1AC1
785 CH3SCH3 Dimethyl sulfide 1A1C2v
786 CH3SCH3+ dimethyl sulfide cation   
787 CH3SeCH3 dimethylselenide 1A1C2v
788 CuF2 Copper difluoride 2ΠgD∞h
789 CNF iso cyanogen fluoride 1ΣC∞v
790 BrCN Cyanogen bromide 1ΣC∞v
791 FBO Boron monofluoride monoxide   
792 BeF2 Beryllium fluoride 1ΣgD∞h
793 MgF2 Magnesium fluoride 1ΣgD∞h
794 BeCl2 Beryllium chloride 1ΣgD∞h
795 CaCl2 Calcium Chloride 1ΣgD∞h
796 BeBr2 Beryllium bromide   
797 CaBr2 Calcium dibromide   
798 FCO Carbonyl fluoride 2A'Cs
799 FCO+ Carbonyl fluoride cation 1ΣC∞v
800 ClCO carbonyl monochloride 2A'Cs
801 BF2 Boron difluoride radical 2A1C2v
802 FNO Nitrosyl fluoride 1A'Cs
803 ClNO Nitrosyl chloride 1A'Cs
804 FNS Thionitrosyl fluoride 1A'Cs
805 FSN Thiazyl fluoride 1A'Cs
806 OPCl Phosphorus oxychloride   
807 CF2 Difluoromethylene 1A1D∞h
808 CFCl chlorofluoromethylene 1A'Cs
809 SiF2 Silicon difluoride 1A1C2v
810 SiF2+ Silicon difluoride cation 2A1C2v
811 CCl2 dichloromethylene 1A1C2v
812 SiCl2 Dichlorosilylene 1A1C2v
813 GeF2 Germanium difluoride 1A1C2v
814 GeCl2 Germanium dichloride 1A1C2v
815 CBr2 dibromomethylene 1A1C2v
816 CBr2 dibromomethylene 3B1C2v
817 FOO+ Fluorine dioxide cation   
818 ClOO chloroperoxy radical 2A"Cs
819 OClO Chlorine dioxide 2B1D∞h
820 OClO- Chlorine dioxide anion 1A'Cs
821 ClSO Sulfur chloride oxide 2A"Cs
822 ClS2 Sulfur chloride 2A"Cs
823 BrOO Bromine dioxide   
824 OBrO Bromine dioxide radical 2B1C2v
825 NF2 Difluoroamino radical 2B1C2v
826 PF2 Phosphorus difluoride   
827 PF2+ Phosphorus difluoride cation   
828 FClO chlorosyl fluoride 1A'Cs
829 F2O Difluorine monoxide 1A1C2v
830 ClOF Chlorine hypofluorite 1A'Cs
831 SF2 sulfur difluoride 1A1C2v
832 SF2- sulfur difluoride anion 2A'Cs
833 SF2- sulfur difluoride anion 2ΠD∞h
834 Cl2O Dichlorine monoxide 1A1C2v
835 SCl2 Sulfur dichloride 1A1C2v
836 SeF2 Selenium difluoride   
837 SeCl2 Selenium Dichloride   
838 SBr2 Sulfur dibromide   
839 SeBr2 Selenium dibromide   
840 F3- trifluoride anion 1ΣgD∞h
841 Cl3- trichloride anion 1ΣgD∞h
842 Br3- tribromide anion   
843 SFCl Sulfur chloride fluoride   
844 HCCF Fluoroacetylene 1ΣC∞v
845 HCCCl Chloroacetylene 1ΣC∞v
846 HCCBr bromoacetylene 1ΣC∞v
847 HFCO+ formyl fluoride cation 2A'Cs
848 BHF2 Difluoroborane 1A1C2v
849 BHCl2 Borane, dichloro- 1A1C2v
850 CHCl2 dichloromethyl radical 2B1C2v
851 CHCl2 dichloromethyl radical 2A'Cs
852 CHF2 difluoromethyl radical 2ACs
853 CHF2+ difluoromethyl cation   
854 CHFCl Chlorofluoromethyl radical   
855 CHFCl+ Chlorofluoromethyl cation   
856 CHCl2+ dichloromethyl cation   
857 CHBr2 dibromomethyl radical   
858 NHF2 difluoramine   
859 NHCl2 dichloroamine   
860 CH2F2 Methane, difluoro- 1A1C2v
861 CH2FCl fluorochloromethane 1A'Cs
862 SiH2F2 difluorosilane   
863 CH2Cl2 Methylene chloride 1A1C2v
864 CH2BrF Methane, bromofluoro- 1A'Cs
865 CH2BrCl Methane, bromochloro- 1A'Cs
866 CH2Br2 dibromomethane 1A1C2v
867 SiH2Cl2 dichlorosilane 1A1C2v
868 CH3MgBr Methyl Magnesium Bromide   
869 CH2CHF Ethene, fluoro- 1A'Cs
870 C2H3Cl Ethene, chloro- 1A'Cs
871 C2H3Br vinyl bromide 1A'Cs
872 CH2FOH fluoromethanol   
873 CH2CH2Cl 2-chloroethyl radical 2A'Cs
874 CHClCH3 1-chloroethyl radical 2AC1
875 C2H5F fluoroethane 1A'Cs
876 CH3CH2Cl Ethyl chloride 1A'Cs
877 C2H5Br Ethyl bromide 1A'Cs
878 KrF2 Krypton difluoride 1ΣGD∞h
879 B4H10 Tetraborane(10) 1A1C2v
880 C4 Carbon tetramer 3ΣgD∞h
881 C4 Carbon tetramer   
882 C4H2 Diacetylene 1ΣgD∞h
883 C4H2+ diacetlyene cation 2ΠgD∞h
884 C4H4 cyclobutadiene 1AgD2h
885 C4H4 Tetrahedrane   
886 H2CCCCH2 Butatriene 1AgD2h
887 C4H6 1-Methylcyclopropene 1AC1
888 C4H6 Cyclobutene 1A1C2v
889 C4H6 Methylenecyclopropane 1A1C2v
890 CH2CCHCH3 1,2-Butadiene 1A'C1
891 CH2CHCHCH2 1,3-Butadiene 1AgC2h
892 CH2CHCHCH2 1,3-Butadiene 1AC2
893 CH3CCCH3 2-Butyne 1A1'D3h
894 CHCCH2CH3 1-Butyne 1A'Cs
895 CH3CHCHCH2 methylallyl radical 2A"Cs
896 C4H8 methylcyclopropane 1A'Cs
897 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
898 CH2CHCH2CH3 1-Butene 1AC1
899 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
900 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
901 C(CH3)3 Tert-butyl radical 2A"C3v
902 CH3CH(CH3)CH3 Isobutane 1A1C3v
903 CH3CH2CH2CH3 Butane 1AgAnti
904 CH3CH2CH2CH3 Butane 1AGauche
905 Li3N trilithium nitride 1A'D3h
906 Li3N trilithium nitride 1A1C3v
907 C2N2 Cyanogen 1ΣgD∞h
908 As4 Arsenic tetramer 1A1Td
909 HCCCN+ Cyanoacetylene cation 2ΠC∞v
910 H2CNCN cyanamide, methylene   
911 HNCCNH Ethenediimine   
912 C3H3N acrylonitrile 1A'Cs
913 C3H3N+ acrylonitrile cation 2A"Cs
914 CH3N3 methyl azide 1A'Cs
915 NH2CCNH2 Diaminoacetylene 1AC2
916 NH2CH2CN Aminoacetonitrile 1A'Cs
917 CH3NHN2+ methyl azide, protonated 1AC1
918 C2H5CN ethyl cyanide 1A'Cs
919 C4H6 Bicyclo[1.1.0]butane 1A1C2v
920 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
921 H2NCHCHNH2 diaminoethylene   
922 C3H7N Cyclopropylamine 1A'C1
923 CH7N3 triaminomethane   
924 C4H8 cyclobutane 1A1D2d
925 C2H8N2 Ethylenediamine 1AgC2h
926 N(CH3)3 Trimethylamine 1A1C3v
927 NH2CH2CH2CH3 1-Propanamine 1A'Cs
928 P(CH3)3 trimethylphosphine 1A1C3v
929 N(SiH3)3 trisilylamine   
930 (CH3)3NH+ protonated trimethyl amine   
931 C3H7NH3+ n-propylamine, protonated 1A'Cs
932 C3O Tricarbon monoxide 1ΣC∞v
933 ONNO NO dimer 1Agtrans C2H
934 ONNO NO dimer 1A1cis C2V
935 S2N2 Disulfur dinitride 1AGD2h
936 CS3-- Carbonotrithioate   
937 NO3 Nitrogen trioxide 2A1'all bonds equal
938 NO3- nitrate anion 1A1'D3h
939 NO3+ nitrogen trioxide cation 1A1C2v
940 SO3 Sulfur trioxide 1A1'D3h
941 SO3-- Sulfate dianion   
942 SeO3 selenium trioxide 1A1'D3h
943 S4 Sulfur tetramer   
944 S4 Sulfur tetramer   
945 S4 Sulfur tetramer   
946 HNO3 Nitric acid 1A'Cs
947 NH2NO2 nitramide 1A'Cs
948 C3H2O Propadienal   
949 C3H2O Propadienal   
950 C2H2O2 Ethanedial 1AgC2h
951 H2SO3 Sulfurous acid 1A'Cs
952 C2H3NO Nitrosoethylene   
953 CH3NCO methylisocyante   
954 HOCH2CN cyanomethanol   
955 CH3NO2 Methane, nitro- 1A'Cs
956 CH3ONO Methyl nitrite 1A'C1
957 NH2COOH Carbamic acid 1A'Cs
958 NH2COOH Carbamic acid 1AC1
959 H3AlO3 Aluminum hydroxide   
960 C3H4O Cyclopropanone 1A1C2v
961 C3H4O Methylketene 1A'Cs
962 CH2CHCHO Acrolein 1A'Cs
963 CH2CHCHO Acrolein   
964 NH2CONH2 Urea 1AC2
965 NH2CONH2 Urea 1A'Cs
966 NH2CONH2 Urea 1A1C2v
967 NH2CSNH2 Thiourea 1AC2
968 CH3COOH Acetic acid 1A'Cs
969 CH3OCHO methyl formate 1A'Cs
970 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
971 NH2COOH2+ Carbamic acid, O-protonated 1AC1
972 NH3COOH+ protonated Carbamic acid 1A'Cs
973 CH3COCH2 Acetonyl radical 2A"Cs
974 CH2C(OH)NH2 1-amino vinyl alchohol   
975 CH3C(OH)=NH Ethaninidic acid   
976 CH3CHNOH Acetaldoxime 1A'CS trans
977 CH3CHNOH Acetaldoxime 1A'CS cis
978 CH3CONH2 Acetamide 1A'C1
979 HCONHCH3 N-methylformamide 1A'CS cis
980 HCONHCH3 N-methylformamide 1A'CS trans
981 CH3CSNH2 Ethanethioamide   
982 CH5N2O+ urea, N-protonated 1A'Cs
983 H2NCOHNH2+ urea, protonated 1A'Cs
984 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
985 C3H5OH Cyclopropanol 1AC1
986 C3H6O 2-Propen-1-ol 1AC1
987 C3H6O Acetone enol 1A'Cs
988 C3H6O Oxetane 1A1C2v
989 C3H6O Oxetane 1A'Cs
990 CH3CH2CHO Propanal 1A'Cs
991 CH3COCH3 Acetone 1A1C2v
992 CH3COCH3- acetone anion 2A'Cs
993 C3H6S Thietane 1A'Cs
994 CH3CSCH3 Thioacetone 1A1C2v
995 C2H6O2 1,2-Ethanediol 1AgC2h
996 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
997 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
998 CH3SSCH3 Disulfide, dimethyl 1AC2
999 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1000 C3H7OH 1-Propanol   
1001 CH3OC2H5 Ethane, methoxy- 1A'Cs
1002 Li2F2 Lithium fluoride dimer   
1003 Na2Cl2 Disodium dichloride 1AgC2h
1004 FNO2 Nitryl fluoride 1A1C2v
1005 FONO Nitrosyl hypofluorite 1A'CS cis
1006 ClNO2 Nitryl chloride 1A1C2v
1007 ClONO chlorine nitrite 1A'CS cis
1008 N2F2 (Z)-Difluorodiazene 1A1C2v
1009 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1010 CF2O Carbonic difluoride 1A1C2v
1011 CF2O+ Carbonic difluoride cation   
1012 CCl2O Phosgene 1A1C2v
1013 Cl2CS Thiophosgene 1A1C2v
1014 BF3 Borane, trifluoro- 1A'D3h
1015 BF3+ boron trifluoride cation 2B2C2v
1016 BF3+ boron trifluoride cation   
1017 AlF3 Aluminum trifluoride 1A1'D3h
1018 BClF2 Chlorodifluoroborane   
1019 AlF2Cl Aluminum chloride difluoride 1A1C2v
1020 ScF3 Scandium trifluoride 1A1'D3h
1021 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1022 BCl3 Borane, trichloro- 1A1'D3h
1023 BCl3+ Boron Trichloride cation   
1024 GaF3 Gallium trifluoride 1A1'D3h
1025 AlCl3 Aluminum trichloride 1A1'D3h
1026 GaCl3 Gallium trichloride 1A1'D3h
1027 BBr3 Boron tribromide 1A1'D3h
1028 CF3- Trifluoromethyl anion 1A1C3v
1029 CF3+ Trifluoromethyl cation 1A1'D3h
1030 CF2Cl difluorochloromethyl radical   
1031 SiF3 Silicon trifluoride radical 2A1C3v
1032 SiF3+ Silicon trifluoride cation 1A1'D3h
1033 CFCl2 dichlorofluoromethyl radical   
1034 CBr3 tribromomethyl radical   
1035 ClO2F Chloryl fluoride 1A'Cs
1036 F2SO Thionyl Fluoride 1A'Cs
1037 ClOOCl Dichlorine dioxide 1AC2
1038 SOCl2 thionyl chloride 1A'Cs
1039 SSCl2 Thiothionyl chloride   
1040 NF3 Nitrogen trifluoride 1A1C3v
1041 PF3 Phosphorus trifluoride 1A1C3v
1042 NCl3 nitrogen trichloride 1A1C3v
1043 PCl3 Phosphorus trichloride 1A1C3v
1044 AsCl3 Arsenous trichloride 1A1C3v
1045 NBr3 Nitrogen Tribromide 1A1C3v
1046 PBr3 Phosphorus tribromide 1A1C3v
1047 ClSSCl Disulfur dichloride 1AC2
1048 SF3 Sulfur trifluoride 2A'Cs
1049 ClF3 Chlorine trifluoride 1A1'D3h
1050 ClF3 Chlorine trifluoride 1A1C2v
1051 BrF3 Bromine trifluoride 1A1C2v
1052 HClO3 Chloric Acid 1A'Cs
1053 HClO3 Chloric Acid 1AC1
1054 CHF3 Methane, trifluoro- 1A1C3v
1055 CHF2Cl difluorochloromethane 1A'Cs
1056 SiHF3 trifluorosilane   
1057 CHFCl2 fluorodichloromethane 1A'Cs
1058 CDCl3 trichloromethane-d 1A1C3v
1059 CHCl3 Chloroform 1A1C3v
1060 CHBrF2 Methane, bromodifluoro- 1A'Cs
1061 SiHCl3 Trichlorosilane 1A1C3v
1062 CHFClBr fluorochlorobromomethane 1AC1
1063 CHBrCl2 Methane, bromodichloro- 1A'Cs
1064 CHBr2F dibromofluoromethane   
1065 CHBr3 bromoform 1A1C3v
1066 NF3H+ protonated nitrogen trifluoride 1A1C3v
1067 AsF3H+ Arsenic trifluoride, protonated   
1068 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1069 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1070 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1071 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1072 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1073 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1074 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1075 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1076 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1077 CH3COF Acetyl fluoride 1A'NULL
1078 CH3COCl Acetyl Chloride 1A'Cs
1079 C2H4F2 1,2-difluoroethane 1AgC2H anti
1080 C2H4F2 1,2-difluoroethane 1AC2 gauche
1081 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1082 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1083 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1084 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1085 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1086 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1087 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1088 CH2BrCH2Cl 1-bromo-2-chloroethane   
1089 CH2BrCH2Cl 1-bromo-2-chloroethane   
1090 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1091 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1092 CH2CHCH2F Allyl Fluoride   
1093 CH2CHCH2F Allyl Fluoride   
1094 CH3CHCHF trans-1-Fluoro-1-propene   
1095 CH2FCH2OH 2-fluoroethanol   
1096 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1097 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1098 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1099 CH2FCH2CH3 1-Fluoropropane   
1100 CH3CHFCH3 2-Fluoropropane 1A'Cs
1101 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1102 B5H9 pentaborane9   
1103 C5H4 pentatetraene   
1104 C5H5 cyclopentadienyl radical 2B1C2v
1105 C5H6 1,3-Cyclopentadiene 1A1C2v
1106 C5H6 Propellane 1A1D3h
1107 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1108 C5H8 1,2-Pentadiene 1A'C1
1109 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1110 C5H8 1,3-Pentadiene, (E)- 1A'C1
1111 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1112 C5H8 1,4-Pentadiene 1AC2
1113 C5H8 Bicyclo[1.1.1]pentane   
1114 C5H8 Cyclopentene 1A'Cs
1115 C5H8 Ethenylcyclopropane 1A'Cs
1116 C5H10 1-Butene, 2-methyl- 1AC1
1117 C5H10 2-Butene, 2-methyl- 1A'Cs
1118 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1119 C5H12 Pentane 1A1C2v
1120 N2O3 Dinitrogen trioxide 1A'Cs
1121 C3H2N2 Malononitrile 1A1Cs
1122 CH2N4 1H-Tetrazole 1A'Cs
1123 C3H3N2 imidazolyl radical 2B1C2v
1124 C3H3N2- imidizolyl anion 1A1C2v
1125 C4H4N pyrrolide radical 2A2C2v
1126 C4H4N- pyrrolide anion 1A1C2v
1127 C3H4N2 1H-Imidazole 1A'Cs
1128 C3H4N2 1H-Pyrazole 1A'Cs
1129 C3H4N2 2H-Imidazole 1A1C2v
1130 C3H4N2 4H-Imidazole 1A'Cs
1131 C4H5N Cyclopropanecarbonitrile 1A'Cs
1132 C4H5N Pyrrole 1A1C2v
1133 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1134 C4H6N+ pyrrole, beta-protonated 1A'Cs
1135 C4H6N+ pyrrole, protonated 1A1C2v
1136 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1137 CH3CH2CH2CN Butanenitrile 1A'Cs
1138 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1139 C5H8 Spiropentane 1A1D2d
1140 C4H9N Cyclobutylamine 1A'Cs
1141 C4H9N Pyrrolidine 1A'Cs
1142 C3H10N2 1,2-Diaminopropane 1AC1
1143 NH(C2H5)2 diethylamine 1A'Cs
1144 NC4H12+ tetramethyl ammonium cation 1A1Td
1145 C3O2 Carbon suboxide 1ΣGD∞h
1146 B2O3 diboron trioxide   
1147 B2O3 diboron trioxide   
1148 MgCO3 Magnesium Carbonate 1A1C2v
1149 BeCO3 Beryllium Carbonate 1A1C2v
1150 ONONO Nitrosyl nitrite 1A1C2v
1151 HOONO2 peroxy nitric acid 1AC1
1152 HSO4- bisulfate anion 1A'Cs
1153 C3H2O2 Propiolic acid 1A'Cs
1154 CHOOCHO diformyl ether   
1155 H2SO4 Sulfuric acid 1AC1
1156 H2SeO4 Selenic acid 1AC2
1157 C3H3NO Isoxazole 1A'Cs
1158 C3H3NO Oxazole 1A'Cs
1159 C3H3NS Thiazole   
1160 CH3NO3 Methyl nitrate 1A'Cs
1161 C4H4O Furan 1A1C2
1162 CH3COCCH 3-butyn-2-one 1A'Cs
1163 C4H4S Thiophene 1A1C2v
1164 C4H4Se selenophene   
1165 C3H4O2 β–Propiolactone 1A'Cs
1166 C3H4O2 Methyl glyoxal 1A'Cs
1167 HOCHCCHOH allenediol 1AC2
1168 C2H4O3 1,2,3-trioxolane 1A'Cs
1169 CH2CHCONH2 Acrylamide 1ACs
1170 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1171 CH3OCH2CN Methoxyacetonitrile 1AC1
1172 CH3SO2NH2 methanesulfonamide 1A'Cs
1173 C4H6O Cyclobutanone 1A1C2v
1174 CH2CHOCHCH2 Vinyl ether 1A1C2v
1175 CH2CHOCHCH2 Vinyl ether 1AC1
1176 CHOCHCHCH3 2-Butenal 1A'Cs
1177 C4H6S Thiophene, 2,3-dihydro- 1AC1
1178 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1179 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1180 CH2CHSCHCH2 Divinyl sulfide   
1181 C2H6N2O Urea, methyl- 1AC1
1182 C3H6O2 1,3-Dioxolane 1AC2
1183 CH3CH2COOH Propanoic Acid 1A'Cs
1184 CH3COOCH3 methyl acetate 1A'Cs
1185 HCOOC2H5 Ethyl formate 1A'Cs
1186 C2H6O2S Dimethyl sulfone 1A1C2v
1187 C4H8O Cyclobutanol 1A'C1
1188 CH3COCH2CH3 2-Butanone 1A'Cs
1189 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1190 C4H8S Thiophene, tetrahydro- 1AC1
1191 C3H8O2 1,3-Propanediol 1A1C1
1192 C4H10O 1-Butanol 1A'Cs
1193 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1194 C4H10O Ethoxy ethane 1A1C2v
1195 C4H10O Methyl propyl ether 1AC1
1196 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1197 C2H5SC2H5 Diethyl sulfide 1A1C2v
1198 C4H9SH 1-Butanethiol   
1199 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1200 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1201 BrONO2 Bromine nitrate 1A'Cs
1202 ClFO3 Perchloryl fluoride 1A1Cs
1203 SO2Cl2 Sulfuryl chloride 1A1C2v
1204 F3NO Nitrogen trifluoride oxide 1A1C3v
1205 F3PO Phosphoryl fluoride 1A1C3v
1206 Cl3PO Phosphoryl chloride 1A1C3v
1207 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1208 CF2Cl2 difluorodichloromethane 1A1C2v
1209 TiF4 Titanium tetrafluoride 1A1Td
1210 CFCl3 Trichloromonofluoromethane 1A1C3v
1211 CF3Br Bromotrifluoromethane 1A1C3v
1212 GeF4 Germanium tetrafluoride 1A1Td
1213 CCl4 Carbon tetrachloride 1A1Td
1214 CBrCl2F bromodichlorofluoromethane   
1215 CBr2ClF dibromochlorofluoromethane   
1216 CBr2Cl2 dibromodichloromethane 1A1C2v
1217 CFBr3 fluorotribromomethane 1A1C3v
1218 CBr3Cl tribromochloromethane 1A1C3v
1219 CBr4 Carbon tetrabromide 1A1Td
1220 SiBr4 Silicon tetrabromide 1A1Td
1221 GeBr4 Germanium tetrabromide   
1222 ClOF3 Chlorine trifluoride oxide 1A'Cs
1223 SF4 Sulfur tetrafluoride 1A1C2v
1224 SeF4 Selenium tetrafluoride   
1225 SCl4 Sulfur tetrachloride   
1226 CHClCCl2 Trichloroethylene 1A'Cs
1227 HSO3F Fluorosulfonic acid 1AC1
1228 CF3OH trifluoromethanol 1A'Cs
1229 CH2ClCCCl 1,3-dichloropropyne   
1230 CHCl2CCH 3,3-dichloropropyne   
1231 CHCl2CHO dichloroacetaldehyde   
1232 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1233 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1234 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1235 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1236 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1237 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1238 SiCl3CH3 methyltrichlorosilane 1A1C3v
1239 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1240 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1241 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1242 CH2FCH2CH2F 1,3-difluoropropane   
1243 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1244 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1245 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1246 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1247 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1248 C2H2N2O Furazan   
1249 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1250 NH3BF3 Amminetrifluoroboron 1A1C3v
1251 C6H2 hexatriyne 1ΣgD∞h
1252 C6H5 phenyl 2A1C2v
1253 C6H5- phenyl anion 1A1C2v
1254 C6H6 Prismane   
1255 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1256 C6H6 2,4-Hexadiyne 1A1'D3h
1257 C6H6 Benzene 1A1gD6h
1258 C6H6 Benzvalene 1A1C2v
1259 C6H6 Dewar Benzene   
1260 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1261 C6H6 Trimethylenecycopropane 1A'D3h
1262 C6H7+ benzene, protonated 1A1C2v
1263 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1264 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1265 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1266 C6H8 1,4-Cyclohexadiene 1AgC2v
1267 C6H10 1,5-Hexadiene 1AgC2
1268 C6H10 2-Hexyne 1A'C1
1269 C6H10 3-Hexyne 1A1C2v
1270 C6H10 cyclohexene 1AC2
1271 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1272 C6H12 (E)-3-methylpent-2-ene 1AC1
1273 C6H12 (E)-hex-3-ene 1AGCi
1274 C6H12 (Z)-hex-3-ene 1AC2
1275 C6H12 2,3-dimethylbut-1-ene 1A'C2
1276 C6H12 Cyclohexane 1A1gChair
1277 C6H12 hex-1-ene 1A'Cs
1278 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1279 C6H14 Hexane 1AgC2h
1280 C6H14 Pentane, 2-methyl- 1AC1
1281 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1282 C4H2N2 Fumaronitrile 1AgC2h
1283 C3H3N3 1,3,5-Triazine 1A1'D3h
1284 C4H4N2 1,3-Diazine 1A1C2v
1285 C4H4N2 Pyrazine 1AgD2h
1286 C4H4N2 Pyridazine 1A1C2v
1287 C4H4N2 Succinonitrile 1AgC2h
1288 C5H5N Pyridine 1A1C2v
1289 C5H6N+ Pyridinium 1A1C2v
1290 C5H11N Cyclopentanamine 1A'Cs
1291 C5H11N Piperidine 1A'NH equatorial
1292 Na2CO3 Sodium Carbonate 1A1C2v
1293 MgSO4 Magnesium Sulfate 1A1C2v
1294 N2O4 Dinitrogen tetroxide 1AgD2d
1295 C3H2O3 vinylene carbonate   
1296 C2H2O4 Oxalic Acid 1AgC2h
1297 C2H3NO3 Oxamic acid 1A'H out
1298 C2H4N2S2 Ethanedithioamide 1AGC2h
1299 C2H4CO3 Ethylene carbonate 1A1C2v
1300 C2H4CO3 Ethylene carbonate 1AC2
1301 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1302 C2H4O4 Formic acid dimer 1AGC2h
1303 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1304 C5H6O 2H-Pyran   
1305 C5H6O Pentadienal   
1306 C5H6S Thiophene, 3-methyl- 1A'Cs
1307 C4H6O2 γ–Butyrolactone 1AC1
1308 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1309 C3H6O3 1,3,5-Trioxane 1A1C1
1310 C3H6S3 1,3,5-Trithiane 1A1C3v
1311 C4H7NO Ethoxyacetonitrile 1A'Cs
1312 CH3CH(NH2)COOH Alanine 1AC1
1313 NH2CH2CH2COOH β–alanine 1AC1
1314 C5H8O Cyclopentanone 1AC2
1315 C5H8O Methyl cyclopropyl ketone 1A'Cs
1316 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1317 C4H8O2 1,4-Dioxane 1AgC2h
1318 C4H8O2 Ethyl acetate 1A'Cs
1319 C3H8O2S (Methylsulfonyl)ethane 1AC1
1320 C5H10O 2-methylbutyraldehyde 1AC1
1321 C5H10O 3-Pentanone 1A1C2v
1322 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1323 C4H10OS Diethyl sulfoxide 1AC1
1324 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1325 C4F2 difluorobutadiyne   
1326 ClCOClCO Oxalyl chloride 1AGC2h
1327 B2Cl4 Diboron tetrachloride 1A1D2
1328 C2F4 Tetrafluoroethylene 1AgD2h
1329 C2ClF3 Ethene, chlorotrifluoro-   
1330 CF2CCl2 difluorodichloroethylene 1A1C2v
1331 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1332 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1333 C2Cl4 Tetrachloroethylene 1AgD2h
1334 C2Br4 tetrabromoethene   
1335 CF3OF Trifluoromethylhypofluorite 1A'Cs
1336 SiF5- silicon pentafluoride anion   
1337 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1338 PF5 Phosphorus pentafluoride 1A1'D3h
1339 PCl5 Phosphorus pentachloride 1A1'C4v
1340 SF5 Sulfur pentafluoride 2A1C4v
1341 SF5+ pentafluoro sulfur cation 1A1'D3h
1342 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1343 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1344 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1345 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1346 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1347 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1348 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1349 CF3COOH trifluoroacetic acid 1A'Cs
1350 C4H3ClO Furan, 2-chloro 1A'Cs
1351 C4H3ClO Furan,3-chloro 1A'Cs
1352 C5H11Cl Pentane, 1-chloro- 1A'Cs
1353 C4H8O2 Butanoic acid 1AC1
1354 C6H5CH2 benzyl radical 2B1Cs
1355 C7H7 cycloheptatrienyl radical 2A2C2v
1356 C7H7+ cycloheptatrienyl cation 1A1'D7h
1357 C7H14 cycloheptane 1AC2
1358 C7H16 heptane 1A1C2v
1359 CH(CN)3 tricyanomethane   
1360 HN=C=C(CN)2 Dicyanoketenimine   
1361 C6H5NH2 aniline 1A'Cs
1362 C6H15N triethylamine 1AC3
1363 C5H4O2 furfural 1A'OCCO cis
1364 C5H4O2 furfural 1A'OCCO trans
1365 C5H5NO 2(1H)-Pyridinone 1A'Cs
1366 C6H6O 2,5-Cyclohexadienone 1A1C2v
1367 HO2CCHNH2CH2OH Serine 1AC1
1368 C5H8O2 Acetylacetone 1AC2
1369 C7H10 Norbornene   
1370 C6H10O cyclohexanone 1A'Cs
1371 C6H12O Oxepane   
1372 C3H7OC3H7 di-n-propyl ether 1AC2
1373 F2CCCF2 tetrafluoroallene   
1374 CF3COO- trifluoro acetate anion 1A'Cs
1375 CF3COF trifluoroacetyl fluoride 1A'Cs
1376 PF6 Hexafluorophosphate neutral 2B2C2v
1377 PF6- Hexafluorophosphate ion 1A1GOh
1378 SF6 Sulfur Hexafluoride 1A1GOh
1379 SeF6 Selenium hexafluoride 1A1GOh
1380 SF5Cl sulfur chloropentafluoride 1A1C4v
1381 CF3CHF2 pentafluoroethane 1A'Cs
1382 C8H6 Calicene 1A1C2v
1383 C8H6 benzocyclobutadiene 1A1C2v
1384 C8H6 Pentalene 1AgC2h
1385 C8H8 cubane 1A1GOh
1386 C6H5CH2CH3 Ethylbenzene 1A'Cs
1387 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1388 C8H16 cyclooctane 1A1D4d
1389 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1390 S4N4 Tetrasulfur tetranitride   
1391 S8 Octasulfur 1A1D4d
1392 C6H5CHO benzaldehyde 1A'Cs
1393 C5H9NO2 Proline 1AC1
1394 C4F4 tetrafluorcyclobutadiene 1AGC2h
1395 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1396 C2F6 hexafluoroethane 1A1gD3d
1397 C2Cl6 hexachloroethane 1A1gD3d
1398 C6H4F2 1,4-difluorobenzene 1AgD2h
1399 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1400 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1401 C6H4Cl2 1,4-dichlorobenzene   
1402 C6H5NO nitrosobenzene 1A'Cs
1403 C9H8 Indene 1A'Cs
1404 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1405 C9H12 n-propyl benzene 1A'Cs
1406 C9H20 Nonane 1A1C2v
1407 C(CN)4 tetracyanomethane 1A1Td
1408 C3H3N3O3 cyanuric acid 1A1'D3h
1409 C6H5NO2 Nitrobenzene 1A1C2v
1410 C6H5COOH benzoic acid 1A'Cs
1411 CH3COC6H5 acetophenone 1AC1
1412 C3F6 hexafluoropropene   
1413 C6H3F3 Benzene trifluoride 123 1A1C2v
1414 C8H18O 1-Octanol   
1415 C10H8 Azulene 1A1C2v
1416 C10H8 naphthalene 1AgD2h
1417 C10H10 bullvalene   
1418 C10H22 Decane 1AGC2h
1419 B12H12-- Dodecahydrododecaborate(2-)   
1420 C12H8 biphenylene 1AgD2h
1421 C12H10 Heptalene 1AC2
1422 C6H12O6 Inositol 1A1GD3d
1423 S2F10 disulphur decafluoride   
1424 C13H10 Fluorene   
1425 C14H14 Bibenzyl 1AC2
1426 C12H10N2 azobenzene 1AGC2h
1427 C6H5COC6H5 benzophenone 1AC2
1428 C19H16 Triphenylmethane 1AC3
1429 C24H12 Coronene 1A1GD6h
1430 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 D2 Deuterium diatomic d2  
5 HD Deuterium hydride hd  
6 H3+ hydrogen trimer cation h3+  
7 He- Helium atom anion he-  
8 HeH Helium hydride heh  
9 Na- Sodium atom anion na-  
10 K Potassium atom k  
11 K- Potassium atom anion k-  
12 K+ Potassium atom cation k+  
13 Cu Copper atom cu  
14 Cu- Copper atom anion cu-  
15 Cu+ Copper atom cation cu+  
16 LiH- lithium hydride anion lih-  
17 NaH- sodium hydride anion nah-  
18 KH Potassium hydride kh  
19 KH+ Potassium hydrogen cation kh+  
20 CuH Copper monohydride cuh  
21 Be- Beryllium atom anion be-  
22 Mg- Magnesium atom anion mg-  
23 Ca Calcium atom ca  
24 Ca- Calcium atom anion ca-  
25 Ca+ Calcium atom cation ca+  
26 Zn Zinc atom zn  
27 Zn- Zinc atom anion zn-  
28 Zn+ Zinc atom cation zn+  
29 BeH- berylium monohydride anion beh-  
30 BeH+ beryllium monohydride cation beh+  
31 MgH- magnesium monohydride anion mgh-  
32 MgH+ magnesium monohydride cation mgh+  
33 ZnH Zinc monohydride znh  
34 CaH2 Calcium Hydride cah2  
35 ZnH2 Zinc hydride znh2  
36 B- Boron atom anion b-  
37 BH- boron monohydride anion bh-  
38 BH+ boron monohydride cation bh+  
39 AlH aluminum monohydride alh  
40 AlH- aluminum monohydride anion alh-  
41 AlH+ aluminum monohydride cation alh+  
42 AlH2- aluminum dihydride anion alh2-  
43 AlH2+ aluminum dihydride cation alh2+  
44 BH3- boron trihydride anion bh3-  
45 AlH3+ aluminum trihydride cation alh3+  
46 AlH4- Aluminum tetrahydride anion alh4-  
47 C- Carbon atom anion c-  
48 Ti Titanium atom ti  
49 Ti- Titanium atom anion ti-  
50 Ti+ Titanium atom cation ti+  
51 Sn Tin atom sn  
52 Sn+ Tin cation sn+  
53 CH- methylidyne anion ch-  
54 CH+ Methylidyne cation ch+  
55 SiH2- silicon dihydride anion sih2-  
56 SiH2+ silicon dihydride cation sih2+  
57 SiH3- Silyl anion sih3-  
58 CH4+ Methane cation ch4+  
59 SiH4+ Silane cation sih4+  
60 SnH4 Stannane snh4  
61 N- Nitrogen atom anion n-  
62 P- Phosphorus atom anion p-  
63 P+ Phosphorus atom cation p+  
64 Sb Antimony atom sb  
65 NH Imidogen nh  
66 NH- Imidogen anion nh-  
67 NH+ imidogen cation nh+  
68 PH- phosphorus monohydride anion ph-  
69 PH+ phosphorus monohydride cation ph+  
70 SbH Antimony monohydride sbh  
71 NH2- amino anion nh2-  
72 PH2- Phosphino anion ph2-  
73 PH2+ Phosphino cation ph2+  
74 AsH2 Arsenic dihydride ash2  
75 ND3 Ammonia-d3 nd3  
76 SbH3 Stibine sbh3  
77 O- Oxygen atom anion o-  
78 Cr Chromium atom cr  
79 Te Tellurium atom te  
80 Te+ Tellurium atom cation te+  
81 DO Hydroxyl-d od  
82 DS Mercapto-d ds  
83 TeH Telluryl radical teh  
84 D2O Deuterium oxide d2o  
85 D2S Hydrogen sulfide-d2 d2s  
86 H2Te Hydrogen Telluride h2te  
87 Mn Manganese atom mn  
88 I Iodine atom iodine  
89 I- Iodine atom anion iodine-  
90 I+ Iodine atom cation iodine+  
91 DF Hydrofluoric acid-d df  
92 DCl Hydrochloric acid-d dcl  
93 HI Hydrogen iodide hi  
94 HI+ Hydrogen iodide cation hi+  
95 H2F+ dihydrogen fluoride cation h2f+  
96 H2I+ Iodonium h2i+  
97 Ne- Neon atom anion ne-  
98 Ar- Argon atom anion ar-  
99 Ar+ Argon atom cation ar+  
100 Fe Iron atom fe  
101 Xe Xenon atom xe  
102 NeH+ neon hydrogen cation neh+  
103 XeH+ Xenon, protonated xeh+  
104 Co Cobalt atom cobalt  
105 Ni Nickel atom ni  
106 Li2- lithium diatomic anion li2-  
107 NaLi- lithium sodium anion lina-  
108 NaLi+ lithium sodium cation lina+  
109 LiK Lithium Potassium lik  
110 NaK Sodium Potassium nak  
111 NaK+ Sodium Potassium diatomic cation nak+  
112 K2 Potassium diatomic k2  
113 Cu2 Copper diatomic cu2  
114 LiBe Lithium Beryllium libe  
115 LiMg Lithium magnesium limg  
116 NaBe Sodium Beryllium nabe  
117 NaMg Sodium Magnesium namg  
118 Be2- Beryllium diatomic anion be2-  
119 Be2+ Beryllium diatomic cation be2+  
120 Mg2- magnesium diatomic anion mg2-  
121 Mg2+ magnesium diatomic cation mg2+  
122 B2- Boron diatomic anion b2-  
123 Al2 Aluminum diatomic al2  
124 Al2- aluminum diatomic anion al2-  
125 Al2+ aluminum diatomic cation al2+  
126 BC- boron monocarbide anion bc-  
127 BC+ boron monocarbide cation bc+  
128 C2- carbon diatomic anion c2-  
129 SiC- silicon monocarbide anion sic-  
130 SiC+ silicon monocarbide cation sic+  
131 Si2 Silicon diatomic si2  
132 Si2- silcon diatomic anion si2-  
133 Si2+ silcon diatomic cation si2+  
134 Ge2 Germanium diatomic ge2  
135 C2H+ Ethynyl cation c2h+  
136 ZnCH2 Zinc methylene znch2  
137 CuCH3 monomethyl copper cuch3  
138 ZnCH3 Zinc monomethyl znch3  
139 CH3CH methylmethylene ch3ch  
140 CH2SiH2 silaethylene ch2sih2  
141 C2H5+ Ethyl cation c2h5+  
142 C2H6+ ethane cation c2h6+  
143 CH3SiH3 methyl silane ch3sih3  
144 GeH3CH3 methyl germane geh3ch3  
145 C2H7+ Ethane, protonated c2h7+  
146 LiN+ Lithium Nitride cation lin+  
147 BeN- Beryllium mononitride anion ben-  
148 BN- boron nitride anion bn-  
149 AlN- aluminum mononitride anion aln-  
150 AlN+ aluminum mononitride cation aln+  
151 BN+ boron nitride cation bn+  
152 AlN Aluminum nitride aln  
153 CN+ Cyano cation cn+  
154 CP Carbon monophosphide cp  
155 CP- carbon monophosphide anion cp-  
156 CP+ carbon monophosphide cation cp+  
157 SiN Silicon nitride sin  
158 SiN- silicon mononitride anion sin-  
159 SiN+ silicon mononitride cation sin+  
160 SiP- Silicon monophosphide anion sip-  
161 SiP+ Silicon monophosphide cation sip+  
162 TiN Titanium mononitride tin  
163 PN- phosphorus nitride anion pn-  
164 PN+ phosphorus nitride cation pn+  
165 P2- phosphorus diatomic anion p2-  
166 P2+ phosphorus diatomic cation p2+  
167 SbN Antimony nitride sbn  
168 As2 Arsenic diatomic as2  
169 HNB hydrogen nitrogen boron hnb  
170 HNC hydrogen isocyanide hnc  
171 HCN- Hydrogen cyanide anion hcn-  
172 HCP Phosphaethyne hcp  
173 NNH Dinitrogen monohydride nnh  
174 HPO+ Hydrogen phosphorus oxide cation hpo+  
175 CNH2+ N-protonated hydrogen isocyanide cnh2+  
176 H2CN+ hydrocyanonium cation h2cn+  
177 HCNH+ N-protonated HCN hcnh+  
178 CH3NH3+ protonated methylamine ch3nh3+  
179 LiO- lithium oxide anion lio-  
180 LiO+ lithium oxide cation lio+  
181 NaO- sodium oxide anion nao-  
182 NaO+ sodium oxide cation nao+  
183 KO Potassium monoxide ko  
184 KO+ Potassium monoxide cation ko+  
185 CuO Copper Monoxide cuo  
186 BeO- Beryllium monoxide anion beo-  
187 BeS beryllium sulfide bes  
188 MgO magnesium oxide mgo  
189 MgO- magnesium oxide anion mgo-  
190 MgO+ magnesium oxide cation mgo+  
191 MgS magnesium sulfide mgs  
192 MgS- magnesium sulfide anion mgs-  
193 MgS+ magnesium sulfide cation mgs+  
194 ZnS Zinc sulfide zns  
195 BeS- Beryllium monosulfide anion bes-  
196 BeS+ Beryllium monosulfide cation bes+  
197 BO- boron monoxide anion bo-  
198 AlO Aluminum monoxide alo  
199 AlO- Aluminum monoxide anion alo-  
200 AlO+ aluminum monoxide cation alo+  
201 BS boron sulfide bs  
202 BS- boron monosulfide anion bs-  
203 BS+ boron monosulfide cation bs+  
204 AlS Aluminum sulfide als  
205 AlS- aluminum monosulfide anion als-  
206 AlS+ aluminum monosulfide cation als+  
207 BO+ boron monoxide cation bo+  
208 CS carbon monosulfide cs  
209 CS- carbon monosulfide anion cs-  
210 CS+ carbon monosulfide cation cs+  
211 SiO- silicon monoxide anion sio-  
212 SiO+ silicon monoxide cation sio+  
213 SiS- silicon monosulfide anion sis-  
214 SiS+ silicon monosulfide cation sis+  
215 CSe- Carbon monoselenide anion cse-  
216 CSe+ Carbon monoselenide cation cse+  
217 NS+ nitrogen sulfide cation ns+  
218 PO- phosphorus monoxide anion po-  
219 PO+ phosphorus monoxide cation po+  
220 PS- phosphorus monosulfide anion ps-  
221 PS+ phosphorus monosulfide cation ps+  
222 AsO Arsenic monoxide aso  
223 SO- sulfur monoxide anion so-  
224 S2- sulfur diatomic anion s2-  
225 S2+ sulfur diatomic cation s2+  
226 SeO- selenium monoxide anion seo-  
227 SeO+ selenium monoxide cation seo+  
228 SeS Selenium monosulfide ses  
229 SeS- selenium monosulfide anion ses-  
230 SeS+ selenium monosulfide cation ses+  
231 TeO Tellurium monoxide teo  
232 Se2- selenium diatomic anion se2-  
233 Se2+ selenium diatomic cation se2+  
234 Te2 Tellurium diatomic te2  
235 NaOH sodium hydroxide naoh  
236 KOH Potassium hydroxide koh  
237 MgOH magnesium hydroxide mgoh  
238 CaOH Calcium monohydroxide caoh  
239 HCS Thioformyl radical hcs  
240 HCS- Thioformyl anion hcs-  
241 HCS+ Thioformyl cation hcs+  
242 HNO- Nitrosyl hydride anion hno-  
243 HNS Sulfur imide hns  
244 HNS- Sulfur imide anion hns-  
245 HO2- Hydroperoxy anion ho2-  
246 CH3O Methoxy radical ch3o  
247 H3O2+ hydrogen peroxide, protonated h3o2+  
248 CH3OH2+ Methanol, protonated ch3oh2+  
249 LiCl- lithium chloride anion licl-  
250 LiCl+ lithium chloride cation licl+  
251 NaF- sodium fluoride anion naf-  
252 KF Potassium Fluoride kf  
253 NaCl- sodium chloride anion nacl-  
254 NaCl+ sodium chloride cation nacl+  
255 KCl Potassium Chloride kcl  
256 CuF Copper monofluoride cuf  
257 LiBr- lithium bromide anion libr-  
258 LiBr+ lithium bromide cation libr+  
259 CuCl Copper monochloride cucl  
260 NaBr Sodium Bromide nabr  
261 NaBr- sodium bromide anion nabr-  
262 NaBr+ sodium bromide cation nabr+  
263 KBr Potassium Bromide kbr  
264 LiI Lithium Iodide lii  
265 NaI Sodium Iodide nai  
266 KI Potassium Iodide ki  
267 LiF- lithium fluoride anion lif-  
268 BeF Beryllium monofluoride bef  
269 BeF+ Beryllium monofluoride cation bef+  
270 BeCl beryllium monochloride becl  
271 MgF Magnesium monofluoride mgf  
272 MgF- magnesium fluoride anion mgf-  
273 CaF Calcium monofluoride caf  
274 MgCl magnesium monochloride mgcl  
275 MgCl- magnesium monochloride anion mgcl-  
276 MgCl+ magnesium monochloride cation mgcl+  
277 CaCl calcium monochloride cacl  
278 ZnF- Zinc monofluoride anion znf-  
279 ZnF+ Zinc monofluoride cation znf+  
280 ZnCl Zinc monochloride zncl  
281 BeCl- beryllium monochloride anion becl-  
282 BeCl+ beryllium monochloride cation becl+  
283 BF- Boron monofluoride anion bf-  
284 BF+ Boron monofluoride cation bf+  
285 AlF- Aluminum monofluoride anion alf-  
286 AlF+ Aluminum monofluoride cation alf+  
287 BCl boron monochloride bcl  
288 BCl- boron monochloride anion bcl-  
289 BCl+ boron monochloride cation bcl+  
290 AlCl- aluminum monochloride anion alcl-  
291 AlCl+ aluminum monochloride cation alcl+  
292 AlI Aluminum monoiodide ali  
293 CF- carbon monofluoride anion cf-  
294 CF+ carbon monofluoride cation cf+  
295 CCl carbon monochloride ccl  
296 CCl- carbon monochloride anion ccl-  
297 CCl+ carbon monochloride cation ccl+  
298 SiCl- silicon monochloride anion sicl-  
299 SiCl+ silicon monochloride cation sicl+  
300 NF nitrogen fluoride nf  
301 NF- nitrogen monofluorine anion nf-  
302 NF+ nitrogen monofluoirde cation nf+  
303 NCl- nitrogen monochloride anion ncl-  
304 NCl+ nitrogen monochloride cation ncl+  
305 PF phosphorus monofluoride pf  
306 PF- phosphorus monofluoride anion pf-  
307 PF+ phosphorus monofluoride cation pf+  
308 PCl phosphorus chloride pcl  
309 PCl- phosphorus monochloride anion pcl-  
310 PCl+ phosphorus monochloride cation pcl+  
311 SbF Antimony monofluoride sbf  
312 SbCl Antimony monochloride sbcl  
313 FO- flourine oxide anion fo-  
314 FO+ fluorine monoxide cation fo+  
315 ClO- chlorine monoxide anion clo-  
316 SF- sulfur monofluoride anion sf-  
317 SCl- sulfur monochloride anion scl-  
318 IO Iodine monoxide io  
319 ClF- clorine monofluoride anion clf-  
320 BrF- bromine fluoride anion brf-  
321 BrF+ bromine fluoride cation brf+  
322 BrCl- bromine chloride anion brcl-  
323 BrCl+ bromine chloride cation brcl+  
324 IF Iodine monofluoride if  
325 ICl Iodine monochloride icl  
326 IBr Iodine monobromide ibr  
327 I2 Iodine diatomic i2  
328 I2+ Iodine diatomic cation i2+  
329 CHBr bromomethylene chbr  
330 HOI Hypoiodous acid hoi  
331 FHF Hydrogen difluoride fhf  
332 FHF- Hydrogen difluoride anion fhf-  
333 NH2F monofluoroamine nh2f  
334 H2F2 Hydrogen fluoride dimer h2f2  
335 CH3I methyl iodide ch3i  
336 SiH3I Silyl Iodide sih3i  
337 Ne2 Neon diatomic ne2  
338 C3+ carbon trimer cation c3+  
339 C3H3- Propargyl anion c3h3-  
340 C3H3+ cyclopropenyl cation cpr+  
341 C3H3+ Propargyl cation c3h3+  
342 C3H5+ Allyl cation allyl+  
343 Zn(CH3)2 dimethyl zinc dmz  
344 SiH2(CH3)2 dimethylsilane dms  
345 KCN Potassium cyanide kcn  
346 CuCN Copper cyanide cucn  
347 N3- azide anion n3-  
348 HCNN diazomethyl radical hcnn  
349 CH2N2 diazirine ch2n2  
350 CH3CN+ Acetonitrile cation ch3cn+  
351 CH3NC methyl isocyanide ch3nc  
352 CH2CHNH2 aminoethene aminoethene  
353 CH2NCH3 N-methylmethanimine nmm  
354 NH2BHNH2 diaminoborane nh2bhnh2  
355 NH2CH2NH3+ diaminoethane, protonated pdam  
356 Li2O+ dilithium oxide cation li2o+  
357 CNO- fulminate cno-  
358 NCO- cyanate nco-  
359 SCN thiocyanato radical scn  
360 SCN- thiocyanide anion scn-  
361 BO2 Boron dioxide bo2  
362 BO2- Boron dioxide anion bo2-  
363 BO2+ Boron dioxide cation bo2+  
364 N2O+ Nitrous oxide cation n2o+  
365 CO2- Carbon dioxide anion co2-  
366 OCS+ Carbonyl sulfide cation cos+  
367 SiO2 silicon dioxide sio2  
368 CS2+ Carbon disulfide cation cs2+  
369 SCTe Carbon sulfide Telluride scte  
370 NO2- Nitrogen dioxide anion no2-  
371 PO2- Phosphorus dioxide anion po2-  
372 PO2+ Phosphorus dioxide cation po2+  
373 O3- Ozone anion o3-  
374 O3+ Ozone cation o3+  
375 SO2- Sulfur dioxide anion so2-  
376 SO2+ Sulfur dioxide cation so2+  
377 S3- Sulfur trimer anion s3-  
378 TeO2 Tellurium Dioxide teo2  
379 CS2H+ Carbon disulfide, protonated cs2h+  
380 HCO2- formate anion hco2-  
381 HNNO nitrosoazane hnno  
382 HOCO+ Hydrocarboxyl cation hoco+  
383 HNO2+ nitrous acid cation hno2+  
384 CH2CO+ Ketene cation ch2co+  
385 Mg(OH)2 Magnesium dihydroxide h2mgo2  
386 CH2CHO Vinyloxy radical ch2cho  
387 CH3CO- Acetyl anion ch3co-  
388 CH3CO+ acetyl cation ch3co+  
389 CH2OOH CH2OOH radical ch2ooh  
390 CH3OO- methylperoxy anion ch3oo-  
391 CH3OO+ methylperoxy cation ch3oo+  
392 NH3CHO+ Formamide, N-Protonated nh3cho+  
393 H2OH2CO water formaldehyde dimer h2oh2co  
394 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
395 CH3OCH2 methoxymethyl radical ch3och2  
396 CH3OHH2O methanol water dimer ch3ohh2o  
397 H2OCH3OH water methanol dimer h2och3oh  
398 ZnF2 Zinc difluoride znf2  
399 FCN Cyanogen fluoride fcn  
400 ClCN chlorocyanogen clcn  
401 ICN Cyanogen iodide icn  
402 MgCl2 Magnesium dichloride mgcl2  
403 ZnCl2 Zinc dichloride zncl2  
404 CaF2 Calcium difluoride caf2  
405 BrNO Nitrosyl bromide brno  
406 INO Nitrosyl iodide ino  
407 CF2- Difluoromethylene anion cf2-  
408 CF2+ Difluoromethylene cation cf2+  
409 CCl2- dichloromethylene anion ccl2-  
410 CCl2+ dichloromethylene cation ccl2+  
411 FOO Dioxygen monofluoride radical foo  
412 ClOO+ chloroperoxy cation cloo+  
413 OClO+ Chlorine dioxide cation oclo+  
414 NF2+ Difluoroamino cation nf2+  
415 SF2+ sulfur difluoride cation sf2+  
416 BrOCl Bromine hypochlorite brocl  
417 BrOBr Bromine oxide brobr  
418 I3- triiodide i3-  
419 HCCF+ fluoroacetylene cation hccf+  
420 HFCO formyl fluoride hfco  
421 COHCl Formyl chloride cohcl  
422 COHBr Formyl bromide cohbr  
423 HOClO Chlorous acid hoclo  
424 CH2FI fluoroiodomethane ch2fi  
425 CH2ClI chloroiodomethane ch2cli  
426 CH2BrI bromoiodomethane ch2bri  
427 CH2I2 Diiodomethane ch2i2  
428 CH2CHF+ fluoroethene cation ch2chf+  
429 C2H3I Vinyl iodide c2h3i  
430 CH3OCl methyl hypochlorite ch3ocl  
431 CH3SiFH2 fluoromethylsilane ch3sifh2  
432 C2H5I Ethyl iodide c2h5i  
433 XeF2 Xenon difluoride xef2  
434 C4+ Carbon tetramer cation c4+  
435 C2H3CCH 1-Buten-3-yne c2h3cch  
436 B(CH3)3 trimethylborane bme3  
437 Al(CH3)3 trimethyl aluminum tma  
438 CH2CH(CH3)2 Isobutyl radical isobutyl  
439 CH3CHCH2CH3 2-Butyl radical butyl2  
440 SiH(CH3)3 trimethylsilane trimsi  
441 C2N2+ Cyanogen cation c2n2+  
442 P4 Phosphorus tetramer p4  
443 HCCCN Cyanoacetylene hcccn  
444 CH5N3 Guanidine guanidine  
445 CH6N3+ guanidinium ch6n3+  
446 C3H7N Azetidine azet  
447 CH3NHNHCH3 dimethyl hydrazine dmh  
448 CH3CH(NH2)CH3 2-Propanamine pram2  
449 As(CH3)3 trimethyl arsine tmas  
450 Li2O2 dilithium dioxide li2o2  
451 K2O2 dipotassium dioxide k2o2  
452 B2O2 Diboron dioxide b2o2  
453 CO3-- carbonate co3--  
454 SO3- Sulfur trioxide anion so3-  
455 SO3+ Sulfur trioxide cation so3+  
456 TeO3 Tellurium trioxide teo3  
457 HCO3- bicarbonate anion hco3-  
458 HSO3 Hydroxysulfonyl radical hso3  
459 C2H2CO cyclopropenone c2h2co  
460 HCCCHO 2-propynal hcccho  
461 C2H2O2+ Ethanedial cation c2h2o2+  
462 H2CO3 Carbonic acid h2co3  
463 H2CS3 thiocarbonic acid h2cs3  
464 H2NO3+ Nitric Acid, Protonated h2no3+  
465 CH3COO- acetate anion ch3coo-  
466 H3BO3 Boric acid h3bo3  
467 H3CO3+ carbonic acid, protonated h3co3+  
468 C3H4O 2-Propyn-1-ol c107197  
469 C3H4O allenol c9000071  
470 NH2CONH2+ Urea cation urea+  
471 C2H4O2 1,3-dioxetane c2h4o2  
472 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
473 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
474 HCOOHH2O Formic acid water dimer hcoohh2o  
475 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
476 C2H5OO ethylperoxy radical c2h5oo  
477 C3H6O Propylene oxide prox  
478 C3H6S Thiirane, methyl- methiirane  
479 CH3OOCH3 dimethylperoxide dmp  
480 CH3COHCH3+ acetone, protonated acetoneh+  
481 CH3CHOHCH3 Isopropyl alcohol isoproh  
482 C3H7SH 1-Propanethiol prsh  
483 CH3CHSHCH3 2-Propanethiol isoprsh  
484 CH3SCH2CH3 Ethane, (methylthio)- etsme  
485 H2OCH3OCH3 water dimethylether dimer h2och3och3  
486 Na2F2 Sodium Fluoride Dimer na2f2  
487 C2F2 difluoroacetylene c2f2  
488 C2Cl2 dichloroacetylene c2cl2  
489 C2Cl2+ dichloroacetylene cation c2cl2+  
490 BrONO Bromine nitrite brono  
491 COFCl Carbonic chloride fluoride cofcl  
492 COBr2 Carbonic dibromide cobr2  
493 BF3- Borane, trifluoro- anion bf3-  
494 AlBr3 Aluminum Bromide albr3  
495 ClO3 Chlorine trioxide clo3  
496 ClO3- chlorate anion clo3-  
497 BrO3- Bromate anion bro3-  
498 CF3 Trifluoromethyl radical cf3  
499 CCl3 Trichloromethyl radical ccl3  
500 CCl3- Trichloromethyl anion ccl3-  
501 CCl3+ Trichloromethyl cation ccl3+  
502 SiCl3 trichlorosilyl radical sicl3  
503 SiCl3+ trichlorosilyl cation sicl3+  
504 FOOF Perfluoroperoxide foof  
505 FSSF Difluorodisulfane fssf  
506 S2F2 Thio-thionyl fluoride s2f2  
507 SeOCl2 selenium oxychloride seocl2  
508 NF3- Nitrogen trifluoride anion nf3-  
509 NF3+ Nitrogen trifluoride cation nf3+  
510 AsF3 Arsenic trifluoride asf3  
511 SbF3 Antimony Trifluoride sbf3  
512 SbCl3 Antimony Trichloride sbcl3  
513 AsBr3 Arsenic tribromide asbr3  
514 NI3 Nitrogen triiodide ni3  
515 PI3 Phosphorus triiodide pi3  
516 IF3 iodone trifluoride if3  
517 CHF2I difluoroiodomethane chf2i  
518 CHFClI fluorochloroiodomethane chfcli  
519 CHCl2I dichloroiodomethane chcl2i  
520 CHClBr2 Methane, dibromochloro- chclbr2  
521 CHI3 Iodoform chi3  
522 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
523 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
524 C2H2Br2 1,1-dibromoethene c2h2br2  
525 CH2FCHO Fluoroacetaldehyde ch2fcho  
526 CH2ClCHO chloroacetaldehyde ch2clcho  
527 CH2CFCH3 2-fluoropropene 2fpro  
528 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
529 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
530 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
531 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
532 CH3CH2CH2Br n-propyl bromide prbr  
533 CH3CHBrCH3 i-propyl bromide iprbr  
534 C3H9O+ trimethyl oxonium cation c3h9o+  
535 C5H5- cylopentadienyl anion c5h5-  
536 C5H6 1-Buten-3-yne, 2-methyl- c78808  
537 C5H6 3-Penten-1-yne, (E)- c2004695  
538 C5H6 3-Penten-1-yne, (Z)- c1574409  
539 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
540 C5H6 Cyclopropylacetylene c6746947  
541 C5H7 1,3-pentadienyl radical pdyl  
542 C5H7 cyclopentenyl radical cpyl  
543 C5H8 1-pentyne a1pentyne  
544 C5H8 2,3-Pentadiene c591968  
545 C5H8 Cyclobutane, methylene- c1120565  
546 CH3CCCH2CH3 2-Pentyne 2pentyne  
547 C5H10 2-Pentene, (E)- c646048  
548 C5H10 2-Pentene, (Z)- c627203  
549 C5H10 Cyclopentane c287923  
550 CH2CHCH2CH2CH3 1-pentene pentene  
551 C5H11 2-Methylbut-2-yl radical c4348350  
552 C5H12 Butane, 2-methyl- buta2  
553 C5H12 Propane, 2,2-dimethyl- neopentane  
554 Si(CH3)4 tetramethylsilane tms  
555 C2H3N3 1H-1,2,4-Triazole c288880  
556 C4H5N (E)-2-Butenenitrile c627269  
557 C4H5N (Z)-2-Butenenitrile c1190767  
558 C4H5N 2H-pyrrole pyrrole2  
559 C4H5N 3H-pyrrole pyrrole3  
560 CH2CHCH2CN Allylcyanide ch2chch2cn  
561 C3H6N2 3-Aminopropionitrile c151188  
562 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
563 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
564 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
565 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
566 C3O2+ Carbon suboxide cation c3o2+  
567 CaCO3 Calcium Carbonate caco3  
568 PO4--- phosphate po4---  
569 SO4-- sulfate so4--  
570 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
571 CHOCOOH oxo acetic acid oaa  
572 CH3C(O)OO acetyl peroxy radical ch3coo2  
573 H3PO4 Phosphoric Acid h3po4  
574 C4H4O+ Furan cation furan+  
575 C3H4O2 2-Propenoic acid propenoic2  
576 C3H4O2 propanedial propanedial  
577 C3H4O2 propenalol propenalol  
578 C2H4O3 trioxolane124 triox  
579 HOCH2COOH Hydroxyacetic acid hac  
580 CH5N3S Hydrazinecarbothioamide c79196  
581 H2NCH2COOH Glycine glycine  
582 C4H6O cis-2-butenal butenal2c  
583 C4H6O Furan, 2,3-dihydro- furan23h  
584 C4H6O Furan, 2,5-dihydro- furan25h  
585 CH3SSSCH3 dimethyl trisulfide c2h6s3  
586 C3H7NO dimethylformamide dmf  
587 C3H7NO Propanamide propanam  
588 C2H3OC2H5 Ethene, ethoxy- c109922  
589 C4H8O Furan, tetrahydro- thf  
590 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
591 CHOCH2CH2CH3 Butanal butanal  
592 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
593 C3H8O2 Methane, dimethoxy- c109875  
594 C3H8O2 Propylene glycol c57556  
595 C3H8S2 1,3-Propanedithiol c109808  
596 C4H10O 1-Propanol, 2-methyl- c78831  
597 C4H10O 2-Butanol, (.+/-.)- butanol2  
598 C4H10O Propane, 2-methoxy- c598538  
599 C4H10O+ 1-Butanol cation butanol1+  
600 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
601 FNO3 Fluorine nitrate fno3  
602 ClONO2 Chlorine nitrate clono2  
603 TiCl4 Titanium tetrachloride ticl4  
604 ClO4- perchlorate anion clo4-  
605 BF4- tetrafluoroboron anion bf4-  
606 SO2F2 Sulfuryl fluoride so2f2  
607 CF4 Carbon tetrafluoride cf4  
608 SiF4 Silicon tetrafluoride sif4  
609 CCl4+ Carbon tetrachloride cation ccl4+  
610 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
611 SiCl4 Silane, tetrachloro- sicl4  
612 CF3I trifluoroiodomethane cf3i  
613 CBrCl3 Methane, bromotrichloro- cbrcl3  
614 CBr2F2 Methane, dibromodifluoro- cbr2f2  
615 GeCl4 Germanium Tetrachloride gecl4  
616 CCl3I trichloroiodomethane ccl3i  
617 CFClBrI fluorochlorobromoiodomethane cfclbri  
618 CF2I2 difluorodiiodomethane cf2i2  
619 CCl2I2 dichlorodiiodomethane ccl2i2  
620 CBr3I tribromoiododmethane cbr3i  
621 CI4 tetraiodomethane ci4  
622 SiI4 silicon tetraiodide sii4  
623 C2HF3 Trifluoroethylene c2hf3  
624 C2HF3+ Trifluoroethylene cation c2hf3+  
625 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
626 HClO4 perchloric acid hclo4  
627 CHClCCHCl 1,3-dichloroallene chclcchcl  
628 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
629 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
630 NH3BCl3 Amminetrichloroboron nh3bcl3  
631 C3H5ClO Oxirane, (chloromethyl)- c106898  
632 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
633 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
634 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
635 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
636 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
637 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
638 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
639 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
640 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
641 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
642 C4H9F 1-fluorobutane butaf1  
643 CH3CHFCH2CH3 2-fluorobutane butaf2  
644 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
645 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
646 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
647 XeF4 Xenon tetrafluoride xef4  
648 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
649 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
650 C6H4 Benzyne benzyne  
651 C6H6 3,4-Dimethylenecyclobutene cb34m  
652 C6H6+ Benzene cation c6h6+  
653 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
654 C6H8 1,3-Cyclohexadiene cyhexadiene13  
655 C6H8 3-Methylenecyclopentene c930267  
656 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
657 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
658 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
659 C6H10 1,3-Hexadiene, (E)- hexdi13e  
660 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
661 C6H10 1,4-Hexadiene, (E)- hexdi14t  
662 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
663 C6H10 1-Butyne, 3,3-dimethyl- c917920  
664 C6H10 1-Hexyne hexyne1  
665 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
666 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
667 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
668 C6H10 Cyclopentene, 1-methyl- c693890  
669 C6H10 Cyclopentene, 3-methyl- c1120623  
670 C6H10 Cyclopentene, 4-methyl- c1759815  
671 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
672 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
673 C6H12 (E)-2-Hexene e2hexene  
674 C6H12 (Z)-3-methylpent-2-ene c922623  
675 C6H12 (Z)-hex-2-ene z2hexene  
676 C6H12 2,3-dimethyl-but-2-ene tmeet  
677 C6H12 3-methylenepentane c760214  
678 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
679 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
680 C6H12 Cyclopentane, methyl- c96377  
681 C6H12 Ethylcyclobutane c4806615  
682 C6H14 Butane, 2,2-dimethyl- buta22  
683 C6H14 Pentane, 3-methyl- penta3  
684 C4N2 2-Butynedinitrile c4n2  
685 C2H2N4 sym-tetrazine ttz  
686 CH3N5 5-Aminotetrazole c4418615  
687 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
688 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
689 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
690 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
691 C5H5N E-2,4-pentadienenitrile bdcn  
692 B3N3H6 borazine borazine  
693 C4H6N2 1H-Imidazole, 2-methyl- c693981  
694 C5H7N (E)-2-Pentenenitrile c26294984  
695 C5H7N (E)-3-Pentenenitrile c16529661  
696 C5H7N (Z)-2-Pentenenitrile c25899507  
697 C5H7N 1H-Pyrrole, 1-methyl- c96548  
698 C5H7N Cyclobutanecarbonitrile c4426113  
699 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
700 C5H9N Butanenitrile, 2-methyl- c18936179  
701 C5H9N Pentanenitrile c110598  
702 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
703 C6H10 Bicyclo[3.1.0]hexane c285585  
704 C4H12N2 1,2-Butanediamine c4426486  
705 C4H12N2 2-Methyl-1,2-propanediamine c811938  
706 Li2CO3 Lithium Carbonate li2co3  
707 C2O4-- oxalate anion c2o4  
708 C4H4O2 2(5H)-Furanone furanone  
709 C4H4O2 2-Oxetanone, 4-methylene- c674828  
710 C2H4N2O2 Oxalamide oxalamide  
711 C3H4S3 1,3-Dithiolane-2-thione c822388  
712 C4H5NO 3-Methylisoxazole isox3m  
713 C4H5NO Isoxazole, 5-methyl- c5765446  
714 C4H5NS 4-Methylthiazole c693958  
715 C5H6O 2-methylfuran furan2m  
716 C5H6O 3-Methylfuran furan3m  
717 C5H6S Thiophene, 2-methyl- c554143  
718 C4H6O2 2,3-Butanedione c431038  
719 C4H6O2 2-Propenoic acid, methyl ester c96333  
720 C4H6O2 Crotonic Acid crot  
721 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
722 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
723 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
724 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
725 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
726 C4H6OS Vinyl sulfoxide c1115157  
727 CH6N4S Carbonothioic dihydrazide thiacarb  
728 C2H6N2O2 (E)-Azodioxymethane c37765154  
729 C2H6N2O2 Dimethylnitroamine c4164287  
730 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
731 C2H6O3S Sulfurous acid, dimethyl ester c616422  
732 C4H7NO 2-Pyrrolidinone c616455  
733 C4H7NO Methacrylamide c79390  
734 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
735 HCONH2CN2H4 formamide aminomethanimine dimer d13  
736 C3H7ONO Propyl nitrite prono  
737 CH3CH(CH3)ONO Isopropyl nitrite c541424  
738 CH3NHCH2COOH Sarcosine sarcosine  
739 NH2COOC2H5 Urethane urethane  
740 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
741 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
742 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
743 NH2CONHC2H5 Urea, ethyl- c625525  
744 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
745 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
746 C4H8OS s-Ethyl thioacetate c625605  
747 C3H8O3 1,2,3-Propanetriol glycerin  
748 C4H9NO Butanamide c541355  
749 C4H9NO Propanamide, 2-methyl- c563837  
750 C5H10O 2-Butanone, 3-methyl- c563804  
751 C5H10O 2H-Pyran, tetrahydro- c142687  
752 C5H10O 2-Pentanone mpk  
753 C5H10O Cyclopentanol c96413  
754 C5H10O Oxetane, 3,3-dimethyl- c6921353  
755 C5H10O Pentanal pal  
756 C5H10S 3-Ethylthio-1-propene c5296628  
757 C5H10S Cyclopentanethiol c1679078  
758 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
759 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
760 C4H10O2 1,1-Dimethoxyethane c534156  
761 C4H10O2 1,3-Butanediol budiol13  
762 C4H10O2 1,4-Butanediol budiol14  
763 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
764 C4H10S2 1,4-Butanedithiol budisl14  
765 C4H11NO Diethylhydroxylamine c3710847  
766 C5H12O 1-Butanol, 2-methyl- c137326  
767 C5H12O 1-Butanol, 3-methyl- c123513  
768 C5H12O 1-Pentanol pentanol1  
769 C5H12O 2-Butanol, 3-methyl- c598754  
770 C5H12O 2-Pentanol peol2  
771 C5H12O 3-Pentanol pentan3ol  
772 C5H12O Butane, 1-methoxy- meobu  
773 C5H12O Propane, 1-ethoxy- proet  
774 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
775 C5H12S 1-Butanethiol, 2-methyl- c1878188  
776 C5H12S 1-Butanethiol, 3-methyl- c541311  
777 C5H12S 1-Pentanethiol c110667  
778 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
779 C5H12S 2-Butanethiol, 2-methyl- c1679090  
780 C5H12S 2-Butanethiol, 3-methyl- c2084186  
781 C5H12S Butane, 1-(methylthio)- c628295  
782 C5H12S Ethyl propyl sulfide c4110503  
783 C5H12S Propane, 2-(ethylthio)- c5145993  
784 CF3CN Acetonitrile, trifluoro- cf3cn  
785 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
786 B2F4 Diboron tetrafluoride b2f4  
787 C2F4+ Tetrafluoroethylene cation c2f4+  
788 C2FCl3 fluorotrichloroethene c2fcl3  
789 AsF5 Arsenic pentafluoride asf5  
790 SbCl5 Antimony pentachloride sbcl5  
791 BrF5 bromine pentafluoride brf5  
792 ClF5 chlorinepentafluoride clf5  
793 IF5 pentafluoroiodine if5  
794 CF3CHO trifluoroacetaldehyde cf3cho  
795 CCl3CHO trichloroacetaldehyde ccl3cho  
796 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
797 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
798 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
799 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
800 C4H8Cl2 1,4-Dichlorobutane c110565  
801 C4H8Cl2 Butane, 1,2-dichloro- c616217  
802 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
803 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
804 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
805 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
806 C6H5CH3 toluene toluene  
807 C7H8 cycloheptatriene cht  
808 C7H8 Norbornadiene norbor  
809 C7H8 Quadricyclane qucy  
810 C7H12 Norbornane nor  
811 C7H16 2-methylhexane 2mhex  
812 C7H16 3-methylhexane hex3m  
813 C6H7N 2-Methylpyridine mp  
814 C6H13N 2-Methylpiperidine pip2m  
815 C6H13N cyclohexanamine cham  
816 N2O5 Dinitrogen pentoxide n2o5  
817 C4H2O3 Maleic Anhydride malan  
818 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
819 C6H5O phenoxy radical phenoxy  
820 C5H5NO 2(3H)-Pyridinone c9000048  
821 C5H5NO 2(5H)-Pyridinone c9000037  
822 C5H5NO 2-Pyridinol c109104  
823 C5H5NO 3(2H)-Pyridinone c9000004  
824 C5H5NO 3(4H)-Pyridinone c9000026  
825 C5H5NO 3(6H)-Pyridinone c9000015  
826 C5H5NO 3-Pyridinol c109002  
827 C5H5NO 4(1H)-Pryidinone c9000060  
828 C5H5NO 4(3H)-Pryidinone c9000059  
829 C5H5NO 4-Pyridinol c626642  
830 C6H5OH phenol phenol  
831 C6H6O 2,4-Cyclohexadienone c24599573  
832 C6H5SH Benzenethiol phsh  
833 C4H8O2S Sulfolane sulfolane  
834 CH(C2H3)3 trivinyl methane tvm  
835 C6H12O hexanal c6h12o  
836 CF3COCl trifluoroacetyl chloride cf3cocl  
837 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
838 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
839 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
840 CCl3CHCl2 pentachloroethane ccl3chcl2  
841 C6H5F Fluorobenzene bzf  
842 C6H5Cl chlorobenzene bzcl  
843 C6H5Br bromobenzene bzbr  
844 C6H5CCH phenylacetylene phac  
845 C6H5CHCH2 Styrene styrene  
846 C8H8 cyclooctatetraene cot  
847 CH3C6H4CH3 meta-xylene mxylene  
848 CH3C6H4CH3 paraxylene pxylene  
849 C8H18 Octane c8h18  
850 C6H5CN phenyl cyanide phcn  
851 C6H12N2 Triethylenediamine ted  
852 C4O4-- squarate dianion c4o4--  
853 C6H4O2 parabenzoquinone pbq  
854 C4H4N2O2 Uracil uracil  
855 C6H5OCH3 Anisole anisole  
856 C6H12O2 Methyl pivalate c598981  
857 C6H12O2 Hexanoic acid hexa  
858 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
859 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
860 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
861 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
862 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
863 IF7 Iodine heptafluoride if7  
864 C6H4F2 metadifluorobenzene mdfb  
865 C6H4F2 orthodifluorobenzene odfb  
866 C5H4N4 purine purine  
867 C8H7N Indole indole  
868 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
869 C10H16 adamantane adamantane  
870 C6N4 Tetracyanoethylene tcne  
871 C4F6 perfluorobutadiene c4f6  
872 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
873 C3F8 perfluoropropane c3f8  
874 Fe(CO)5 Iron pentacarbonyl ipc  
875 Fe(C5H5)2 ferrocene fecp2  
876 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
877 C12H8 Acenaphthylene acenaph  
878 C12H10 biphenyl biphenyl  
879 C6F6 hexafluorobenzene c6f6  
880 C14H10 Anthracene anth  
881 C14H10 Phenanthrene phenanthrene  
882 C16H10 Pyrene pyrene  
883 C18H12 Tetracene tetracene