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List of which calculations are completed at PBE1PBE /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 Li+ Lithium atom cation 1SKh
14 Na Sodium atom 2SKh
15 Na+ Sodium atom cation 1SKh
16 K Potassium atom 2SKh
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 KH Potassium hydride 1ΣC∞v
22 KH+ Potassium hydrogen cation 2ΣC∞v
23 Be Beryllium atom 1SKh
24 Be+ Beryllium atom cation 2SKh
25 Mg Magnesium atom 1SKh
26 Mg+ Magnesium atom cation 2SKh
27 BeH beryllium monohydride 2ΣC∞v
28 MgH magnesium monohydride 2ΣC∞v
29 CaH Calcium monohydride 2ΣC∞v
30 CaH+ Calcium monohydride cation 2ΣC∞v
31 TiH Titanium monohydride 4ΦC∞v
32 ZnH+ Zinc, protonated   
33 BeH2 beryllium dihydride 1ΣgD∞h
34 BeH2+ Beryllium dihydride cation 2ΣC∞v
35 BeH2+ Beryllium dihydride cation 2ΣuD∞h
36 BeH2+ Beryllium dihydride cation   
37 MgH2 magnesium dihydride 1ΣgD∞h
38 B Boron atom 2PKh
39 B Boron atom 4PKh
40 B+ Boron atom cation 1SKh
41 Al Aluminum atom 2PKh
42 Al- Aluminum atom anion 3PKh
43 Al+ Aluminum atom cation 1SKh
44 Sc Scandium atom 2DKh
45 Sc+ Scandium cation 3DKh
46 Ga Gallium atom 2P 
47 Ga- Gallium atom anion 3POh
48 Ga+ Gallium atom cation 1S 
49 BH Boron monohydride 1ΣC∞v
50 BH Boron monohydride 3ΠC∞v
51 BH- boron monohydride anion 4ΣC∞v
52 ScH Scandium monohydride 1ΣC∞v
53 ScH+ Scandium monohydride cation 2ΣC∞v
54 GaH Gallium monohydride 1ΣC∞v
55 GaH+ Gallium monohydride cation 2ΣC∞v
56 BH2- boron dihydride anion 3B1C2v
57 BH2- boron dihydride anion 1A1C2v
58 BH2+ Boron dihydride cation 1ΣgD∞h
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 Sn Tin atom   
81 Sn+ Tin cation   
82 CH Methylidyne 2Π1/2C∞v
83 SiH Silylidyne 2ΠC∞v
84 SiH- silicon monohydride anion 3ΣC∞v
85 SiH+ silicon monohydride cation 1ΣC∞v
86 GeH germylidene 2ΠC∞v
87 GeH+ Germaniun monohyrdide cation 1ΣC∞v
88 CH2 Methylene 3B1C2v
89 CH2 Methylene 3ΣGD∞h
90 CH2 Methylene 1A1C2v
91 CH2- methylene anion 2B1C2v
92 CH2+ methylene cation 2A1C2v
93 CH2+ methylene cation 2ΠD∞h
94 SiH2 silicon dihydride 1A1C2v
95 SiH2 silicon dihydride 3B1C2v
96 GeH2 germylene 1A1C2v
97 GeH2- germylene anion 2B1C2v
98 CH3 Methyl radical 2A1D3h
99 CH3- methyl anion 1A1C3v
100 CH3+ methyl cation 1A1'D3h
101 SiH3 Silyl radical 2A1C3v
102 SiH3+ Silyl cation 1A1'D3h
103 GeH3 Germyl radical 2A1C3v
104 GeH3+ germyl cation 1A1'D3h
105 CD4 methane-d4 1A1Td
106 CH2D2 methane-d2 1A1C2v
107 CH3D methane-d 1A1C3v
108 CH4 Methane 1A1Td
109 CH4- Methane anion 2A1Td
110 CH4- Methane anion 2A1C3v
111 CHD3 methane-d3 1A1C3v
112 SiH2D2 silane-d2   
113 SiH4 Silane 1A1Td
114 GeH4 Germane 1A1Td
115 SnH4 Stannane   
116 SiH5+ Silane, protonated   
117 N Nitrogen atom 4SKh
118 N Nitrogen atom 2DKh
119 N+ Nitrogen atom cation 3PKh
120 P Phosphorus atom 4SKh
121 V Vanadium atom 4FKh
122 V+ Vanadium atom cation 5DKh
123 As Arsenic atomic 4SKh
124 As- Arsenic anion 3PKh
125 As+ Arsenic cation 3PKh
126 Sb Antimony atom   
127 PH phosphorus monohydride 3Σ-C∞v
128 AsH Arsenic monohydride 3ΣC∞v
129 AsH Arsenic monohydride 1ΣC∞v
130 AsH+ Arsenic monohydride cation 2ΠC∞v
131 SbH Antimony monohydride   
132 NH2 Amino radical 2B1C2v
133 NH2+ Amino cation 3B1C2v
134 NH2+ Amino cation 1A1C2v
135 AsH2+ Arsenic dihydride cation 1A1C2v
136 NH3 Ammonia 1A1C3v
137 NH3- Ammonia anion 2A1C3v
138 NH3+ ammonia cation 2A2"D3h
139 PH3 Phosphine 1A1C3v
140 PH3+ Phosphine cation 2A1C3v
141 AsH3 Arsine 1A1C3v
142 AsH3+ Arsine cation 2A1C3v
143 SbH3 Stibine   
144 AsH4+ Arsonium   
145 NH4 Ammonium radical   
146 NH4+ ammonium cation 1A1Td
147 PH4 Phosphoranyl radical   
148 PH4+ phosphonium cation   
149 O Oxygen atom 3SKh
150 O+ Oxygen atom cation 4SKh
151 S Sulfur atom 3PKh
152 S Sulfur atom   
153 S- Sulfur atom anion 2PKh
154 S+ Sulfur atom cation 4SKh
155 Se Selenium atom 3PKh
156 Se- Selenium atom anion 2PKh
157 Se+ Selenium atom cation 4SKh
158 Te Tellurium atom   
159 Te+ Tellurium atom cation   
160 OH Hydroxyl radical 2ΠC∞v
161 OH- hydroxide anion 1ΣC∞v
162 OH+ hydoxyl cation 3ΣC∞v
163 HS Mercapto radical 2ΠC∞v
164 HS- mercapto anion 1ΣC∞v
165 HS+ sulfur monohydride cation 3ΣC∞v
166 CrH Chromium hydride 6ΣC∞v
167 CrH+ Chromium hydride cation 5ΣC∞v
168 HSe Selenium monohydride 2ΠC∞v
169 HSe- selenium monohydride anion 1ΣC∞v
170 HSe+ selenium monohydride cation 3ΣC∞v
171 TeH Telluryl radical   
172 H2O Water 1A1C2v
173 H2O- water anion 2A1C2v
174 H2O- water anion 2A'Cs
175 H2O+ water cation 2B1C2v
176 HDO Water-d1 1A1C2v
177 H2S Hydrogen sulfide 1A1C2v
178 H2S- Hydrogen sulfide anion 2A'Cs
179 H2S+ Hydrogen sulfide cation 2B1C2v
180 H2Se Hydrogen selenide 1A1C2v
181 H2Se+ Hydrogen selenide cation 2B1C2v
182 H2Te Hydrogen Telluride   
183 H3O+ hydronium cation 1A1C3v
184 H3S+ Sulfonium cation 1A1C3v
185 H3Se+ Hydrogen Selenide, protonated 1A1C3v
186 F Fluorine atom 2PKh
187 F- Fluorine atom anion 1SKh
188 F+ Fluorine atom cation 3SKh
189 F+ Fluorine atom cation 1DKh
190 Cl Chlorine atom 2PKh
191 Cl- Chlorine atom anion 1SKh
192 Cl+ Chlorine atom cation 3PKh
193 Cl+ Chlorine atom cation 1DKh
194 Br Bromine atom 2PKh
195 Br- Bromine atom anion 1SKh
196 Br+ Bromine atom cation 3PKh
197 HF Hydrogen fluoride 1ΣC∞v
198 HF- hydrogen fluoride anion 2ΣC∞v
199 HF+ hydrogen fluoride cation 2ΠC∞v
200 HCl Hydrogen chloride 1ΣC∞v
201 HCl- hydrogen chloride anion 2ΣC∞v
202 HCl+ hydrogen chloride cation 2ΠC∞v
203 HBr hydrogen bromide 1ΣC∞v
204 HBr- hydrogen bromide anion 2ΣC∞v
205 HBr+ hydrogen bromide cation 2ΠC∞v
206 H2Cl+ dihydrogen monochloride cation 1A1C2v
207 H2Br+ protonated hydrogen bromide 2A1C2v
208 Ne Neon atom 1SKh
209 Ne Neon atom   
210 Ne+ Neon atom cation 2PKh
211 Ar Argon atom 1SKh
212 Kr Krypton atom 1SKh
213 Kr+ Krypton cation 2PKh
214 Xe Xenon atom 1SKh
215 HeLi+ Helium Lithium cation   
216 NeH neon hydrogen 2ΣC∞v
217 ArH+ Argon hydride cation 1ΣC∞v
218 KrH+ Protonated Krypton 1ΣC∞v
219 XeH+ Xenon, protonated 1ΣC∞v
220 H2Ar H2 Ar dimer 1ΣC∞v
221 Li2 Lithium diatomic 1ΣgD∞v
222 NaLi lithium sodium 1ΣC∞v
223 Na2 Sodium diatomic 1ΣgD∞h
224 Na2- sodium diatomic anion 2ΣuD∞h
225 Na2+ sodium diatomic cation 2ΣgD∞h
226 NaK+ Sodium Potassium diatomic cation 1
227 K2 Potassium diatomic 1ΣgD∞h
228 LiBe Lithium Beryllium 2ΣC∞v
229 LiMg Lithium magnesium 2ΣC∞v
230 NaBe Sodium Beryllium 2ΣC∞v
231 NaMg Sodium Magnesium 2ΣC∞v
232 Be2 Beryllium diatomic 1ΣgD∞h
233 Be2 Beryllium diatomic 3ΠgD∞h
234 BeMg Beryllium Magnesium 1ΣC∞v
235 Mg2 Magnesium diatomic 1ΣgD∞h
236 Ca2 Calcium diatomic 1ΣGD∞h
237 LiB Lithium boride 3ΠC∞v
238 LiAl Lithium Aluminum   
239 NaAl Sodium aluminum 1ΣC∞v
240 BeB Beryllium monoboride 2ΠC∞v
241 B2 Boron diatomic 3ΣgD∞h
242 B2 Boron diatomic 1ΣgD∞h
243 B2 Boron diatomic 5ΣuD∞h
244 B2+ Boron diatomic cation 2ΠD∞h
245 BAl Boron Aluminum 3ΣC∞v
246 BGa Boron Gallium 3ΣC∞v
247 AlGa Aluminum Gallium 3ΣC∞v
248 AlGa Aluminum Gallium 1ΣC∞v
249 Ga2 Gallium diatomic 3Piu 
250 HBBH Diborane(2) 3ΣGD∞h
251 LiBH4 Lithium borohydride 1A1C3v
252 B2H4 Diborane(4) D2d 1A1D2d
253 HBHHBH Diborane(4) C2V 1A1C2v
254 B2H6 Diborane 1AgD2h
255 B2H6+ Diborane cation   
256 Al2H6 dialane 1AGD2h
257 Ga2H6 digallane 1AGD2h
258 LiC Lithium Carbide 4ΣC∞v
259 BeC Beryllium Carbide 3Σ-C∞v
260 BeC Beryllium Carbide   
261 CaC Calcium monocarbide   
262 BC boron monocarbide 4Σ-C∞v
263 AlC Aluminum carbide 4ΣC∞v
264 BSi Boron silicide 4ΣC∞v
265 BSi Boron silicide 2ΣC∞v
266 C2 Carbon diatomic 1Σg+D∞h
267 C2 Carbon diatomic 3Σg- 
268 C2+ carbon diatomic cation 4ΣgD∞h
269 SiC silicon monocarbide 3ΣC∞v
270 SiC silicon monocarbide 1ΣC∞v
271 GeC Germanium monocarbide 1ΣC∞v
272 GeC Germanium monocarbide   
273 SiGe Silicon Germanium   
274 C2H Ethynyl radical 2ΣC∞v
275 C2H- Ethynyl anion 1ΣC∞v
276 C2H2 Acetylene 1ΣgD∞h
277 C2H2+ acetylene cation 2ΠuD∞h
278 C2H2+ acetylene cation   
279 CCH2 vinylidene 3B2C2v
280 H2CC- vinylidene anion   
281 HCCH- acetylene anion   
282 HCCH- acetylene anion   
283 Si2H2 disilyne   
284 Si2H2 disilyne   
285 Si2H2 disilyne   
286 Si2H2 disilyne   
287 CH3Li methyl lithium 1A1C3v
288 CH2BH methyleneborane 1A1C2v
289 C2H3 vinyl 2A'Cs
290 C2H3- vinyl anion 1A'Cs
291 C2H3+ vinyl cation 1A1C2V bridging H
292 C2H3+ vinyl cation 1A1C2V HCCH2
293 C2H4 Ethylene 1AgD2h
294 C2H4- Ethylene anion 2AgC2h
295 C2H4+ Ethylene cation 2B3D2
296 Si2H4 Disilene   
297 Si2H4 Disilene   
298 Si2H4 Disilene   
299 CH3BH2 methylborane 1A'Cs
300 C2H5 Ethyl radical 2A'Cs
301 C2H5- Ethyl anion 1A'Cs
302 C2H6 Ethane 1A1gD3d
303 C2H6 Ethane 1A1'D3h
304 C2H6+ ethane cation 2BgC2h
305 C2H6+ ethane cation 2AgCi
306 Si2H6 disilane 1EuD3d
307 C2H7+ Ethane, protonated 1AC2
308 C2H7+ Ethane, protonated 1A1gD3d
309 LiN Lithium Nitride 3ΣC∞v
310 LiP Lithium monophosphide   
311 LiP Lithium monophosphide   
312 BeN Beryllium mononitride 4ΣC∞v
313 BeN Beryllium mononitride 2ΠC∞v
314 BeN+ Beryllium mononitride cation 3ΣC∞v
315 BeN+ Beryllium mononitride cation 1ΣC∞v
316 MgN Magnesium Nitride   
317 MgN Magnesium Nitride   
318 BP Boron monophosphide 3ΠC∞v
319 BP Boron monophosphide 1ΣC∞v
320 AlP Aluminum monophosphide 3ΣC∞v
321 AlP Aluminum monophosphide 3ΠC∞v
322 AlP Aluminum monophosphide 1ΣC∞v
323 GaN Gallium mononitride 3ΠC∞v
324 GaN Gallium mononitride 1ΣC∞v
325 GaP Gallium monophosphide 3ΣC∞v
326 GaP Gallium monophosphide 1ΣC∞v
327 GaAs Gallium arsenide 3Π 
328 GaAs Gallium arsenide 1Σ 
329 BN boron nitride 3ΠC∞v
330 BN boron nitride 1ΣC∞v
331 CN Cyano radical 2ΣC∞v
332 CN- cyanide anion 1ΣC∞v
333 SiP Silicon monophosphide 2ΠC∞v
334 N2 Nitrogen diatomic 1ΣgD∞h
335 N2 Nitrogen diatomic   
336 N2- nitrogen diatomic anion 2ΠgD∞h
337 N2+ diatomic nitrogen cation 2ΣgD∞h
338 PN Phosphorus mononitride 1ΣC∞v
339 P2 Phosphorus diatomic 1ΣgD∞h
340 AsN Arsenic mononitride 1ΣC∞v
341 AsP Arsenic monophosphide 1ΣC∞v
342 HCN Hydrogen cyanide 1ΣC∞v
343 HCN+ hydrogen cyanide cation 2ΠC∞v
344 HNC+ hydrogen isocyanide cation   
345 HCP+ Phosphaethyne cation   
346 NNH+ Dinitrogen monohydride cation 1ΣC∞v
347 LiNH2 lithium amide   
348 HBNH Boranimine 1ΣC∞v
349 CNH2 Aminomethylidyne radical 2B2C2v
350 H2CN Dihydrogen cyanide radical 2B2C2v
351 HCNH methyleneazane 2A'CS cis
352 HCNH methyleneazane 2A'CS trans
353 H2NN Isodiazene   
354 N2H2 (E)-diazene 1AgC2h
355 N2H2 (Z)-Diazene 1A1C2v
356 N2H2+ trans-diazene cation 2AGC2h
357 CH2NH Methanimine 1A'Cs
358 CH2NH+ Methanimine cation   
359 CHNH2 aminomethylene   
360 CHNH2+ Aminocarbene cation   
361 CH2PH Phosphaethene 1A'Cs
362 BH2NH2 Boranamine   
363 CH2NH2+ methyleneamine cation 1A1C2v
364 N2H4 Hydrazine 1AC2
365 N2H4+ hydrazine cation 2AGC2h
366 CH3NH2 methyl amine 1A'Cs
367 CH3NH2+ methyl amine cation 2A'Cs
368 SiH3NH2 Silane, amino   
369 N2H5+ protonated hydrazine 1A'Cs
370 BH3PH3 borane phosphine   
371 BH3NH3 borane ammonia 1A1C3v
372 CH3NH3 methyl ammonium radical 2A1C3v
373 CH3PH3+ methyl phosphine, protonated 1A1C3v
374 NH3NH3 Ammonia Dimer 1AgC2h
375 NH3NH3 Ammonia Dimer 1A'Cs
376 N2H7+ ammonia ammonium dimer   
377 LiO lithium oxide 2ΣC∞v
378 LiS Lithium monosulfide 2ΠC∞v
379 LiS+ Lithium sulfide cation 3ΣC∞v
380 NaO sodium monoxide 2ΣC∞v
381 KO Potassium monoxide 2ΣC∞v
382 KO+ Potassium monoxide cation 3ΣC∞v
383 NaS Sodium sulfide 2ΠC∞v
384 LiSe Lithium monoselenide   
385 BeO beryllium oxide 1ΣC∞v
386 BeO+ Beryllium monoxide cation 2ΠC∞v
387 CaO Calcium monoxide 1ΣC∞v
388 CaS Calcium sulfide 1ΣC∞v
389 BO boron monoxide 2ΣC∞v
390 ScO Scandium monoxide 2ΣC∞v
391 GaO Gallium monoxide 2ΣC∞v
392 GaS Gallium monosulfide   
393 CO Carbon monoxide 1ΣC∞v
394 CO- carbon monoxide anion 2ΠC∞v
395 CO+ carbon monoxide cation 2ΣC∞v
396 SiO Silicon monoxide 1ΣC∞v
397 SiS silicon monosulfide 1ΣC∞v
398 TiO Titanium monoxide 3ΔC∞v
399 CSe Carbon monoselenide 1ΣC∞v
400 GeO Germanium monoxide 1ΣC∞v
401 GeO+ Germanium monoxide cation 2ΣC∞v
402 GeS Germanium monosulfide 1ΣC∞v
403 SiSe Silicon Monoselenide   
404 SiSe+ Silicon Monoselenide cation   
405 GeSe Germanium monoselenide   
406 NO Nitric oxide 2ΠC∞v
407 NO- nitric oxide anion 3ΣC∞v
408 NO+ nitric oxide cation 1ΣC∞v
409 NS Mononitrogen monosulfide 2ΠC∞v
410 NS- nitrogen sulfide anion 3ΣC∞v
411 PO Phosphorus monoxide 2ΠC∞v
412 PS phosphorus sulfide 2ΣC∞v
413 VO Vanadium monoxide 4Σ- 
414 NSe Nitrogen monoselenide 2ΠC∞v
415 AsS Arsenic monosulfide 2ΠC∞v
416 PSe Phosphorus monoselenide 2ΠC∞v
417 AsSe Arsenic monoselenide 2ΠC∞v
418 O2 Oxygen diatomic 3ΣgD∞h
419 O2 Oxygen diatomic 1ΔgD∞h
420 O2- oxygen diatomic anion 2ΠD∞h
421 O2-- dioxygen dianion   
422 O2+ diatomic oxygen cation 2ΠgD∞h
423 SO Sulfur monoxide 3ΣC∞v
424 SO Sulfur monoxide 1ΣC∞v
425 SO+ sulfur monoxide cation 2ΠC∞v
426 S2 Sulfur diatomic 3ΣgD∞h
427 SeO Selenium monoxide 3ΣC∞v
428 TeO Tellurium monoxide   
429 Se2 Selenium diatomic 3ΣgD∞h
430 Te2 Tellurium diatomic   
431 LiOH lithium hydroxide 1ΣC∞v
432 KOH Potassium hydroxide 1ΣC∞v
433 BeOH beryllium monohydroxide 2A'Cs
434 BeOH beryllium monohydroxide 2ΣC∞v
435 HBO Boron hydride oxide 1ΣC∞v
436 HBS hydrogen boron sulfide 1ΣC∞v
437 COH Hydroxymethylidyne   
438 COH+ Carbon Monoxide, protonated 1ΣC∞v
439 HCO Formyl radical 2A'Cs
440 HCO- formyl anion 1A'Cs
441 HCO+ Formyl cation 1ΣC∞v
442 HNO Nitrosyl hydride 1A'Cs
443 HNO+ Nitrosyl hydride cation 2A'Cs
444 NOH Hydroxyimidogen 3A"Cs
445 NOH+ O-protonated nitric oxide 2A'Cs
446 HO2 Hydroperoxy radical 2A"Cs
447 HO2+ Hydroperoxy cation 3A"Cs
448 HSO+ Sulfur Monoxide, S-protonated   
449 SOH Sulfur Hydroxide   
450 SOH+ Sulfur Monoxide, protonated   
451 HS2 Thiosulfeno radical 2A"Cs
452 H2CO Formaldehyde 1A1C2v
453 H2CO- formaldehyde anion 2A'Cs
454 H2CO- formaldehyde anion   
455 H2CO+ formaldehyde cation 2B2C2v
456 HOCH hydroxycarbene 1A'CS trans
457 HOCH hydroxycarbene 1A'CS cis
458 H2CS Thioformaldehyde 1A1C2v
459 H2CS- thioformaldehyde anion   
460 H2CS- thioformaldehyde anion   
461 H2CS+ thioformaldehyde cation 2B2C2v
462 H2CSe Selenoformaldehyde   
463 H2NO nitroxide 2B1C2v
464 H2NO nitroxide 2A'Cs
465 H2O2 Hydrogen peroxide 1AC2
466 H2O2 Hydrogen peroxide 1AgC2h
467 H2O2+ Hydrogen peroxide cation 2A1C2v
468 H2OO water oxide   
469 HOSH hydrogen thioperoxide   
470 H2S2 Disulfane 1AC2
471 H2S2+ hydrogen disulfide cation 2BgC2h
472 H2Se2 hydrogen diselenide   
473 CH2OH Hydroxymethyl radical 2AC1
474 CH2OH+ hydroxymethyl cation 1A'Cs
475 CH3O- methoxy anion 1A1C3v
476 CH3O+ Methoxy cation 3A1C3v
477 H2CSH+ Thioformaldehyde, protonated 1A'Cs
478 NH2OH hydroxylamine 1A'Cs
479 NH2OH+ Hydroxylamine cation   
480 NH3O Ammonia Oxide 1A1C3v
481 H2POH Phosphinous acid 1A1'CS trans
482 H2POH Phosphinous acid 1A1'CS cis
483 H3PO Phosphine oxide 1A1C3v
484 NH2SH Thiohydroxylamine   
485 NH2SH Thiohydroxylamine   
486 NH3S sulfidoazane   
487 CH3OH Methyl alcohol 1A'Cs
488 CH3OH- Methyl alcohol anion 2A'Cs
489 CH3OH- Methyl alcohol anion 2A'CS eclipsed
490 CH3OH+ Methyl alcohol cation 2A"Cs
491 CH3OH+ Methyl alcohol cation 2AC1
492 CH3SH Methanethiol 1A'Cs
493 CH3SH+ Methanethiol cation 2A"Cs
494 SiH3OH silanol   
495 NH2OH2+ protonated hydroxylamine   
496 NH3OH+ N-protonated hydroxylamine   
497 H2OH2O water dimer 1A'Cs
498 CH3OH2+ Methanol, protonated 1A'Cs
499 CH3SH2+ protonated methylsulfide 1A'Cs
500 H5O2+ Dihydroxonium ion 1AC2
501 LiF lithium fluoride 1ΣC∞v
502 LiCl lithium chloride 1ΣC∞v
503 NaF sodium fluoride 1ΣC∞v
504 NaF+ sodium fluoride cation 2ΣC∞v
505 NaCl Sodium Chloride 1ΣC∞v
506 LiBr Lithium Bromide 1ΣC∞v
507 LiI Lithium Iodide   
508 NaI Sodium Iodide   
509 LiF+ lithium fluoride cation 2ΠC∞v
510 BeF- Beryllium monofluoride anion 1ΣC∞v
511 MgF+ magnesium fluoride cation 1ΣC∞v
512 TiCl Titanium Monochloride 4ΣC∞v
513 ZnF Zinc monofluoride 2ΣC∞v
514 CaBr Calcium monobromide   
515 BF Boron monofluoride 1ΣC∞v
516 AlF Aluminum monofluoride 1Σ+C∞v
517 AlCl Aluminum monochloride 1ΣC∞v
518 ScF Scandium monofluoride 1ΣC∞v
519 BBr Boron monobromide 1ΣC∞v
520 GaF Gallium monofluoride 1ΣC∞v
521 GaF+ Gallium monofluoride cation 2ΣC∞v
522 AlBr Aluminum monobromide   
523 GaCl Gallium monochloride 1ΣGC∞v
524 GaCl+ Gallium monochloride cation 2ΣC∞v
525 AlI Aluminum monoiodide   
526 GaBr Gallium monobromide   
527 CF Fluoromethylidyne 2ΠC∞v
528 SiF silicon monofluoride 2ΠC∞v
529 SiF- silicon monofluoride anion 3ΣC∞v
530 SiF+ silicon monofluoride cation 1ΣC∞v
531 SiCl Clorosilylidyne 2ΠC∞v
532 CBr Carbon monobromide 2ΠC∞v
533 GeF Germanium monofluoride 2ΠC∞v
534 GeF+ Germanium monofluoride cation 1ΣC∞v
535 GeCl Germanium monochloride 2ΠC∞v
536 GeCl+ Germanium monochloride cation   
537 SiBr Silicon monobromide 2ΠC∞v
538 SiBr+ Silicon monobromide cation   
539 NCl nitrogen monochloride 3ΣC∞v
540 AsF Arsenic monofluoride 3ΣC∞v
541 AsF Arsenic monofluoride 1ΔC∞v
542 NBr nitrogen monobromide 3Σ-C∞v
543 AsCl Arsenic monochloride 3ΣC∞v
544 PBr Phosphorus monobromide   
545 FO Oxygen monofluoride 2ΠC∞v
546 ClO Monochlorine monoxide 2ΠC∞v
547 ClO+ chlorine monoxide cation 3ΣC∞v
548 SF Monosulfur monofluoride 2ΠC∞v
549 SF+ sulfur monofluoride cation 3ΣC∞v
550 SCl sulfur monochloride 2ΠC∞v
551 SCl+ sulfur monochloride cation 3ΣgC∞v
552 BrO Bromine monoxide 2ΠC∞v
553 BrO- Bromine monoxide anion 1ΣC∞v
554 BrO+ Bromine monoxide cation   
555 SeF Selenium monofluoride 2ΠC∞v
556 SBr Sulfur monobromide radical   
557 SBr+ Sulfur monobromide cation   
558 SeCl Selenium monochloride 2ΠC∞v
559 SeBr Selenium monobromide   
560 BrCl Bromine monochloride 1ΣC∞v
561 F2 Fluorine diatomic 1ΣgD∞h
562 F2- flourine diatomic anion 2ΣuD∞h
563 F2+ flourine diatomic cation 2ΠgD∞h
564 ClF Chlorine monofluoride 1Σ+C∞v
565 ClF+ clorine monofluoride cation 2ΠC∞v
566 Cl2 Chlorine diatomic 1ΣgD∞h
567 Cl2- chlorine diatomic anion 2ΣuD∞h
568 Cl2+ chlorine diatomic cation 2ΠgD∞h
569 BrF Bromine monofluoride 1ΣC∞v
570 IF Iodine monofluoride 1ΣC∞v
571 Br2 Bromine diatomic 1ΣgD∞h
572 Br2- bromine diatomic anion 2ΣuD∞h
573 Br2+ bromine diatomic cation 2ΠgD∞h
574 ICl Iodine monochloride 1ΣC∞v
575 IBr Iodine monobromide 1ΣC∞v
576 I2+ Iodine diatomic cation 2ΠgD∞v
577 HCF Fluoromethylene 1A'Cs
578 HCF Fluoromethylene 3A"Cs
579 HCCl Chloromethylene 1A'Cs
580 HCCl Chloromethylene 3A"Cs
581 HSiF fluorosilylene   
582 HSiCl Chlorosilylene   
583 HSiBr monobromosilylene   
584 CHBr bromomethylene 1A'Cs
585 CHBr bromomethylene 3A"Cs
586 HOF Hypofluorous acid 1A'Cs
587 HOCl hypochlorous acid 1A'Cs
588 HOCl+ hypochlorous acid cation   
589 HOBr Hypobromous acid 1A'Cs
590 HOBr+ Hypobromous acid cation 2A"Cs
591 HOI Hypoiodous acid   
592 F2H+ Fluorine, protonated 1A'Cs
593 ClFH+ Chlorine fluoride, F-protonated   
594 FClH+ Chlorine fluoride, Cl-protonated   
595 Cl2H+ Chlorine, protonated 1A'Cs
596 CH2Br bromomethyl radical 2A'Cs
597 CH2Br bromomethyl radical   
598 CH2F fluoromethyl radical 2ACs
599 CH2F+ fluoromethyl cation   
600 CH2Cl+ chloromethyl cation   
601 CH2Cl chloromethyl radical 2A'Cs
602 CH2Cl chloromethyl radical 2B1C2v
603 NH2Cl chloramine 1A'Cs
604 CH3F+ methyl fluoride cation   
605 CD3F methylfluoride-d3 1A1C3v
606 CH3F Methyl fluoride 1A1C3v
607 CD3Cl methyl chloride d3 1A1C3v
608 CH3Cl Methyl chloride 1A1C3v
609 CH3Cl+ Methyl chloride cation   
610 SiH3F monofluorosilane 1A1C3v
611 SiH3Cl chlorosilane 1A1C1
612 CH3Br methyl bromide 1A1C3v
613 GeH3F monofluorogermane   
614 GeH3Cl monochlorogermane   
615 SiH3Br bromosilane 1A1C3v
616 SiH3I Silyl Iodide   
617 NH3Cl+ protonated monochloroammonia   
618 CH3ClH+ methyl chloride, protonated   
619 NH4Cl Ammonium chloride   
620 LiNe+ Lithium Neon cation   
621 Ne2+ Neon diatomic cation 2ΣuD∞h
622 Ar2 Argon diatomic 1SgD∞h
623 Ar2+ Argon diatomic cation 2ΣuD∞h
624 Li3 Lithium trimer 2B2C2v
625 Li3+ Lithium trimer cation 1A1'D3h
626 C3 carbon trimer 1ΣgD∞h
627 C3 carbon trimer 1A1C2v
628 SiC2 Silicon dicarbide   
629 C3H3 cyclopropenyl radical 2A'Cs
630 C3H4 cyclopropene 1A1C2v
631 CH2CCH2 allene 1A1D2d
632 CH3CCH propyne 1A'C3v
633 C3H5 Allyl radical 2A2C2v
634 C3H5 Allyl radical 2A"Cs
635 CH3CHCH 1-propenyl radical 2A'Cs
636 C3H6 Cyclopropane 1A1'D3h
637 CH2CHCH3 Propene 1A'Cs
638 C3H7 n-Propyl radical 2A"C1
639 C3H7+ cyclopropane, protonated   
640 CH3CHCH3 Isopropyl radical 2AC2
641 CH3CHCH3+ Isopropyl cation 1AC2
642 C3H8 Propane 1A1C2v
643 Si3H8 trisilane   
644 LiCN lithium cyanide 1ΣC*V LiCN
645 LiCN lithium cyanide 1A'Cs
646 LiCN lithium cyanide 1ΣC*V LiNC
647 NaCN Sodium Cyanide 1ΣC∞v
648 NaCN Sodium Cyanide 1ACs
649 NaCN Sodium Cyanide 1ΣC∞v
650 KCN Potassium cyanide 1ΣC∞v
651 KCN Potassium cyanide 1ΣC∞v
652 KCN Potassium cyanide 1A'Cs
653 ZnCN Zinc monocyanide 2ΣC∞v
654 ZnNC Zinc isocyanide 2ΣC∞v
655 AlCN Aluminum monocyanide   
656 AlNC Aluminum isocyanide   
657 CN2 3H-Diazirin-3-ylidene 1A1C2v
658 CNN Diazocarbene   
659 NCN Cyanoimidogen 3ΣgD∞h
660 NCN Cyanoimidogen 1ΣgD∞h
661 N3 azide radical 2ΠgD∞h
662 N3+ azide cation 3ΣgD∞h
663 N3+ azide cation 3ΣC∞v
664 HCCN cyanomethylene 3A"Cs
665 HCCN cyanomethylene 3ΣC∞v
666 HCCN cyanomethylene   
667 HN3 hydrogen azide 1A'Cs
668 HN3+ Hydrazoic acid cation   
669 HNCNH diiminomethane 1AC2
670 NH2CN cyanamide 1A1C2v
671 HNNNH+ 1,2-Triazadienium   
672 NH2NN+ hydrazoic acid, protonated   
673 CH3CN Acetonitrile 1A1C3v
674 CH3CN- acetonitrile anion 2EC3v
675 CH3CN- acetonitrile anion 2A'Cs
676 CHNCH2 2H-Azirine   
677 CHNHCH 1H-Azirine   
678 H2CCNH Ethenimine   
679 H2CNCH methyleneaminomethylene   
680 HCCNH2 Ethynamine   
681 HCNCH2+ 2H-Azirine cation   
682 HNCNH2+ diiminomethane, protonated 1A'Cs
683 NCNH3+ Cyanamide, protonated 1A1C3v
684 NH2CNH+ cyanamide, cn protonated   
685 NH3CN+ cyanamide, amine protonated   
686 CH2CHNH vinylazine 2A"CS cis
687 CH2CHNH vinylazine 2A"CS trans
688 CH3CHN methylmethaniminyl radical 2A'Cs
689 CH3CHNH ethanimine 1A'CS NH down
690 C2H5NH+ Protonated Aziridine 1A1C2v
691 C2H6N+ aziridine, protonated 1A1C2v
692 NH2CH2NH2 diaminomethane 1A1C2v
693 CH3CH2NH2 Ethylamine   
694 CH3PHCH3 dimethylphosphine 1A'Cs
695 (CH3)2NH2+ dimethylammonium cation 1A1C2v
696 CH3CH2NH3+ ethylamine, protonated 1A'Cs
697 Li2O dilithium oxide 1ΣgD∞h
698 Li2O+ dilithium oxide cation 2ΠD∞h
699 Li2S dilithium sulfide 1ΣGD∞h
700 Li2S dilithium sulfide 1A1C2v
701 Na2O disodium monoxide 1ΣgLinear
702 Na2O disodium monoxide 1A1C2v
703 Na2S Sodium sulfide   
704 Na2S Sodium sulfide   
705 LiO2 Lithium dioxide   
706 NaO2 Sodium superoxide   
707 CCO Dicarbon monoxide 3ΣC∞v
708 CCO Dicarbon monoxide 1ΠC∞v
709 NCO isocyanato radical 2ΠC∞v
710 N2O Nitrous oxide 1ΣC∞v
711 N2O- Nitrous oxide anion 2A'Cs
712 NNS Nitrogen sulfide 1ΣC∞v
713 PPO Phosphorus oxide phosphide 1ΣC∞v
714 CO2 Carbon dioxide 1ΣgD∞h
715 CO2+ Carbon dioxide cation 2ΠC∞v
716 OCS Carbonyl sulfide 1ΣC∞v
717 CS2 Carbon disulfide 1ΣgD∞h
718 CS2- Carbon disulfide anion 2A1C2v
719 TiO2 Titanium dioxide 1A1C2v
720 SiS2 Silicon disulfide 1ΣGD∞h
721 GeO2 Germanium dioxide 1ΣgD∞h
722 OCSe Carbonyl selenide 1ΣC∞v
723 SCSe Carbon sulfide selenide   
724 GeS2 Germanium disulfide 1ΣGD∞h
725 CSe2 Carbon diselenide 1A1D∞h
726 SCTe Carbon sulfide Telluride   
727 NO2 Nitrogen dioxide 2A1C2v
728 NO2+ Nitrogen dioxide cation 1ΣGD∞h
729 NSO sulfinyl amidogen   
730 SNO Nitrogen oxide sulfide   
731 AsO2 Aresenic dioxide 2A1C2v
732 O3 Ozone 1A1Cs
733 SO2 Sulfur dioxide 1A1C2v
734 SSO Disulfur monoxide 1A'Cs
735 S3 Sulfur trimer 1A1C2v
736 S3 Sulfur trimer   
737 S3+ Sulfur trimer cation 2B2C2v
738 SeO2 Selenium dioxide 1A1C2v
739 SeO2+ Selenium dioxide cation 2A1C2v
740 TeO2 Tellurium Dioxide   
741 HCCO ketenyl radical 2ΠC∞v
742 HCCO ketenyl radical 2A"Cs
743 HCNO fulminic acid 1ΣC∞v
744 HCNO fulminic acid 1A'Cs
745 HNCS Isothiocyanic acid   
746 HNCS Isothiocyanic acid   
747 HSCN thiocyanic acid 1A'Cs
748 HNNO+ Nitrous oxide, N-protonated 1A'Cs
749 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
750 HCOO formate neutral radical 2A'Cs
751 HOCO Hydrocarboxyl radical 1A'cis
752 HOCO Hydrocarboxyl radical 1A'trans
753 O3H+ protonated ozone 1A'Cs
754 O3H+ protonated ozone   
755 SO2H+ protonated sulfur dioxide 1A'Cs
756 C2H2O Oxirene 1A1C2v
757 CH2CO Ketene 1A1C2v
758 CH2CS Thioketene   
759 Be(OH)2 Beryllium hydroxide   
760 Be(OH)2 Beryllium hydroxide   
761 Be(OH)2 Beryllium hydroxide   
762 Mg(OH)2 Magnesium dihydroxide 1AC2
763 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
764 NH2NO Nitrosamide 1AC1
765 H2COO Dioxymethyl radical 2A'Cs
766 H2COO+ dioxymethyl cation 2A'Cs
767 HCOOH Formic acid 1A'Cs
768 HCOOH Formic acid   
769 H2O3 Hydrogen trioxide 1AC2
770 HSSSH trisulfane 1A'Cs
771 NaOCH3 Sodium methoxide 1A1C3v
772 CH2BOH hydroxy(methylene)borane 1A'Cs
773 BH3CO Borane carbonyl 1A1C3v
774 CH3BO Borane, methyloxo- 1A1C3v
775 CH2COH+ ketene, protonated   
776 CH2NOH formaldoxime 1A'Cs
777 CH3NO nitrosomethane 1A'Cs
778 CHONH2 formamide 1A'Planar
779 CHONH2 formamide 1ANon-Planar
780 CNOH3 1,2-oxaziridine 1AC1
781 HOCHNH hydroxymethylimine 1A'CS H all up
782 HOCHNH hydroxymethylimine 1A'CS OH down
783 HOCHNH hydroxymethylimine 1A'CS CH up
784 CHSNH2 thioformamide   
785 NHCHSH Methanimidothioic acid   
786 C2H4O Ethylene oxide 1A1C2v
787 C2H4O+ ethylene oxide cation   
788 CH3CHO Acetaldehyde 1A'Cs
789 CH3CHO+ acetaldehyde cation   
790 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
791 C2H4S Thiirane 1A1C2v
792 CH2CHSH Ethenethiol   
793 CH3CHS Thioacetaldehyde 1A'C1
794 H2CONH2+ protonated formamide 1A'Cs
795 NH2CHOH+ Formamide, O-protonated   
796 CH2(OH)2 methanediol 1AC2
797 CH3SSH Hydrogen methyl disulfide   
798 HSCH2SH Methanedithiol   
799 C2H4OH+ ethylene oxide, protonated 1A'Cs
800 CH3CHOH 1-hydroxy-ethyl radical 2AC1
801 CH3CHOH+ acetaldehyde, protonated 1A'Cs
802 NH2CH2OH aminomethanol   
803 CH3CH2OH Ethanol 1A'Cs
804 CH3OCH3 Dimethyl ether 1A1C2v
805 CH3CH2SH ethanethiol 1A'Cs
806 CH3CH2SH ethanethiol 1AC1
807 CH3SCH3 Dimethyl sulfide 1A1C2v
808 CH3SCH3+ dimethyl sulfide cation   
809 CH3SeCH3 dimethylselenide 1A1C2v
810 CuF2 Copper difluoride 2ΠgD∞h
811 CNF iso cyanogen fluoride 1ΣC∞v
812 BrCN Cyanogen bromide 1ΣC∞v
813 ICN Cyanogen iodide 1ΣC∞v
814 FBO Boron monofluoride monoxide   
815 BeF2 Beryllium fluoride 1ΣgD∞h
816 MgF2 Magnesium fluoride 1ΣgD∞h
817 BeCl2 Beryllium chloride 1ΣgD∞h
818 CaCl2 Calcium Chloride 1ΣgD∞h
819 BeBr2 Beryllium bromide   
820 CaBr2 Calcium dibromide   
821 FCO Carbonyl fluoride 2A'Cs
822 FCO+ Carbonyl fluoride cation 1ΣC∞v
823 ClCO carbonyl monochloride 2A'Cs
824 BF2 Boron difluoride radical 2A1C2v
825 FNO Nitrosyl fluoride 1A'Cs
826 ClNO Nitrosyl chloride 1A'Cs
827 FNS Thionitrosyl fluoride 1A'Cs
828 FSN Thiazyl fluoride 1A'Cs
829 OPCl Phosphorus oxychloride   
830 INO Nitrosyl iodide 1A'Cs
831 CF2 Difluoromethylene 1A1D∞h
832 CFCl chlorofluoromethylene 1A'Cs
833 SiF2 Silicon difluoride 1A1C2v
834 SiF2+ Silicon difluoride cation 2A1C2v
835 GeF2 Germanium difluoride 1A1C2v
836 GeCl2 Germanium dichloride 1A1C2v
837 CBr2 dibromomethylene 1A1C2v
838 CBr2 dibromomethylene 3B1C2v
839 FOO+ Fluorine dioxide cation   
840 OClO Chlorine dioxide 2B1D∞h
841 OClO- Chlorine dioxide anion 1A'Cs
842 ClSO Sulfur chloride oxide 2A"Cs
843 BrOO Bromine dioxide   
844 OBrO Bromine dioxide radical 2B1C2v
845 PF2 Phosphorus difluoride   
846 PF2+ Phosphorus difluoride cation   
847 FClO chlorosyl fluoride 1A'Cs
848 ClOF Chlorine hypofluorite 1A'Cs
849 SF2 sulfur difluoride 1A1C2v
850 SF2- sulfur difluoride anion 2A'Cs
851 SF2- sulfur difluoride anion 2ΠD∞h
852 SCl2 Sulfur dichloride 1A1C2v
853 SeF2 Selenium difluoride   
854 SeCl2 Selenium Dichloride   
855 SBr2 Sulfur dibromide   
856 SeBr2 Selenium dibromide   
857 F3- trifluoride anion 1ΣgD∞h
858 Cl3- trichloride anion 1ΣgD∞h
859 Br3- tribromide anion   
860 I3- triiodide   
861 SFCl Sulfur chloride fluoride   
862 HCCF Fluoroacetylene 1ΣC∞v
863 HCCCl Chloroacetylene 1ΣC∞v
864 HCCBr bromoacetylene 1ΣC∞v
865 HFCO+ formyl fluoride cation 2A'Cs
866 CHCl2 dichloromethyl radical 2B1C2v
867 CHCl2 dichloromethyl radical 2A'Cs
868 CHF2 difluoromethyl radical 2ACs
869 CHF2+ difluoromethyl cation   
870 CHFCl Chlorofluoromethyl radical   
871 CHFCl+ Chlorofluoromethyl cation   
872 CHCl2+ dichloromethyl cation   
873 CHBr2 dibromomethyl radical   
874 NHF2 difluoramine   
875 NHCl2 dichloroamine   
876 CH2F2 Methane, difluoro- 1A1C2v
877 SiH2F2 difluorosilane   
878 CH2Cl2 Methylene chloride 1A1C2v
879 CH2BrF Methane, bromofluoro- 1A'Cs
880 CH2BrCl Methane, bromochloro- 1A'Cs
881 CH2FI fluoroiodomethane   
882 CH2Br2 dibromomethane 1A1C2v
883 CH2ClI chloroiodomethane   
884 CH2BrI bromoiodomethane   
885 CH2I2 Diiodomethane   
886 SiH2Cl2 dichlorosilane 1A1C2v
887 CH3MgBr Methyl Magnesium Bromide   
888 CH2CHF Ethene, fluoro- 1A'Cs
889 C2H3I Vinyl iodide   
890 CH2FOH fluoromethanol   
891 CH2CH2Cl 2-chloroethyl radical 2A'Cs
892 CHClCH3 1-chloroethyl radical 2AC1
893 C2H5Br Ethyl bromide 1A'Cs
894 KrF2 Krypton difluoride 1ΣGD∞h
895 XeF2 Xenon difluoride   
896 B4H10 Tetraborane(10) 1A1C2v
897 C4 Carbon tetramer 3ΣgD∞h
898 C4 Carbon tetramer   
899 C4H2 Diacetylene 1ΣgD∞h
900 C4H2+ diacetlyene cation 2ΠgD∞h
901 C4H4 cyclobutadiene 1AgD2h
902 C4H4 Tetrahedrane   
903 C4H6 1-Methylcyclopropene 1AC1
904 CH2CHCHCH2 1,3-Butadiene 1AC2
905 CHCCH2CH3 1-Butyne 1A'Cs
906 CH3CHCHCH2 methylallyl radical 2A"Cs
907 C4H8 methylcyclopropane 1A'Cs
908 CH2CHCH2CH3 1-Butene 1AC1
909 CH3CH2CH2CH3 Butane 1AgAnti
910 CH3CH2CH2CH3 Butane 1AGauche
911 Li3N trilithium nitride 1A'D3h
912 Li3N trilithium nitride 1A1C3v
913 C2N2 Cyanogen 1ΣgD∞h
914 As4 Arsenic tetramer 1A1Td
915 HCCCN+ Cyanoacetylene cation 2ΠC∞v
916 H2CNCN cyanamide, methylene   
917 HNCCNH Ethenediimine   
918 C3H3N+ acrylonitrile cation 2A"Cs
919 CH3N3 methyl azide 1A'Cs
920 NH2CCNH2 Diaminoacetylene 1AC2
921 NH2CCNH2 Diaminoacetylene 1A1D2d
922 NH2CH2CN Aminoacetonitrile 1A'Cs
923 CH3NHN2+ methyl azide, protonated 1AC1
924 C2H5CN ethyl cyanide 1A'Cs
925 C4H6 Bicyclo[1.1.0]butane 1A1C2v
926 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
927 H2NCHCHNH2 diaminoethylene   
928 CH6N3+ guanidinium 1A1'D3h
929 CH6N3+ guanidinium 1A1D3
930 CH7N3 triaminomethane   
931 C4H8 cyclobutane 1A1D2d
932 NH2CH2CH2CH3 1-Propanamine 1A'Cs
933 P(CH3)3 trimethylphosphine 1A1C3v
934 N(SiH3)3 trisilylamine   
935 (CH3)3NH+ protonated trimethyl amine   
936 C3H7NH3+ n-propylamine, protonated 1A'Cs
937 K2O2 dipotassium dioxide   
938 C3O Tricarbon monoxide 1ΣC∞v
939 ONNO NO dimer 1Agtrans C2H
940 ONNO NO dimer 1A1cis C2V
941 S2N2 Disulfur dinitride 1AGD2h
942 CS3-- Carbonotrithioate   
943 NO3- nitrate anion 1A1'D3h
944 NO3+ nitrogen trioxide cation 1A1C2v
945 SO3 Sulfur trioxide 1A1'D3h
946 SO3-- Sulfate dianion   
947 SeO3 selenium trioxide 1A1'D3h
948 S4 Sulfur tetramer   
949 S4 Sulfur tetramer   
950 S4 Sulfur tetramer   
951 TeO3 Tellurium trioxide   
952 HNO3 Nitric acid 1A'Cs
953 NH2NO2 nitramide 1A'Cs
954 C3H2O Propadienal   
955 C3H2O Propadienal   
956 C2H2O2 Ethanedial 1AgC2h
957 H2NO3+ Nitric Acid, Protonated 1A1C2v
958 H2SO3 Sulfurous acid 1A'Cs
959 C2H3NO Nitrosoethylene   
960 CH3NCO methylisocyante   
961 HOCH2CN cyanomethanol   
962 CH3NO2 Methane, nitro- 1A'Cs
963 NH2COOH Carbamic acid 1A'Cs
964 NH2COOH Carbamic acid 1AC1
965 H3AlO3 Aluminum hydroxide   
966 H3CO3+ carbonic acid, protonated 1A'C3h
967 CH2CHCHO Acrolein 1A'Cs
968 CH2CHCHO Acrolein   
969 NH2CONH2 Urea 1AC2
970 NH2CONH2 Urea 1A'Cs
971 NH2CONH2 Urea 1A1C2v
972 NH2COOH2+ Carbamic acid, O-protonated 1AC1
973 NH3COOH+ protonated Carbamic acid 1A'Cs
974 CH3COCH2 Acetonyl radical 2A"Cs
975 CH2C(OH)NH2 1-amino vinyl alchohol   
976 CH3C(OH)=NH Ethaninidic acid   
977 CH3CHNOH Acetaldoxime 1A'CS cis
978 HCONHCH3 N-methylformamide 1A'CS cis
979 HCONHCH3 N-methylformamide 1A'CS trans
980 CH3CSNH2 Ethanethioamide   
981 CH5N2O+ urea, N-protonated 1A'Cs
982 H2NCOHNH2+ urea, protonated 1A'Cs
983 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
984 C3H5OH Cyclopropanol 1AC1
985 C3H6O 2-Propen-1-ol 1AC1
986 C3H6O Acetone enol 1A'Cs
987 C3H6O Oxetane 1A1C2v
988 C3H6O Oxetane 1A'Cs
989 CH3CH2CHO Propanal 1A'Cs
990 CH3COCH3 Acetone 1A1C2v
991 CH3COCH3- acetone anion 2A'Cs
992 CH3CSCH3 Thioacetone 1A1C2v
993 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
994 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
995 C3H7OH 1-Propanol   
996 CH3OC2H5 Ethane, methoxy- 1A'Cs
997 Li2F2 Lithium fluoride dimer   
998 FNO2 Nitryl fluoride 1A1C2v
999 FONO Nitrosyl hypofluorite 1A'CS cis
1000 ClONO chlorine nitrite 1A'CS cis
1001 CF2O Carbonic difluoride 1A1C2v
1002 CF2O+ Carbonic difluoride cation   
1003 Cl2CS Thiophosgene 1A1C2v
1004 BF3 Borane, trifluoro- 1A'D3h
1005 BF3+ boron trifluoride cation 2B2C2v
1006 BF3+ boron trifluoride cation   
1007 AlF3 Aluminum trifluoride 1A1'D3h
1008 BClF2 Chlorodifluoroborane   
1009 ScF3 Scandium trifluoride 1A1'D3h
1010 BCl3 Borane, trichloro- 1A1'D3h
1011 BCl3+ Boron Trichloride cation   
1012 GaF3 Gallium trifluoride 1A1'D3h
1013 GaCl3 Gallium trichloride 1A1'D3h
1014 BBr3 Boron tribromide 1A1'D3h
1015 CF3- Trifluoromethyl anion 1A1C3v
1016 CF3+ Trifluoromethyl cation 1A1'D3h
1017 CF2Cl difluorochloromethyl radical   
1018 SiF3 Silicon trifluoride radical 2A1C3v
1019 SiF3+ Silicon trifluoride cation 1A1'D3h
1020 CFCl2 dichlorofluoromethyl radical   
1021 CBr3 tribromomethyl radical   
1022 ClO2F Chloryl fluoride 1A'Cs
1023 F2SO Thionyl Fluoride 1A'Cs
1024 ClOOCl Dichlorine dioxide 1AC2
1025 SSCl2 Thiothionyl chloride   
1026 NF3 Nitrogen trifluoride 1A1C3v
1027 NCl3 nitrogen trichloride 1A1C3v
1028 SbF3 Antimony Trifluoride   
1029 AsCl3 Arsenous trichloride 1A1C3v
1030 SbCl3 Antimony Trichloride   
1031 NBr3 Nitrogen Tribromide 1A1C3v
1032 PBr3 Phosphorus tribromide 1A1C3v
1033 NI3 Nitrogen triiodide   
1034 PI3 Phosphorus triiodide   
1035 SF3 Sulfur trifluoride 2A'Cs
1036 ClF3 Chlorine trifluoride 1A1'D3h
1037 ClF3 Chlorine trifluoride 1A1C2v
1038 IF3 iodone trifluoride   
1039 HClO3 Chloric Acid 1A'Cs
1040 HClO3 Chloric Acid 1AC1
1041 CHF3 Methane, trifluoro- 1A1C3v
1042 SiHF3 trifluorosilane   
1043 CDCl3 trichloromethane-d 1A1C3v
1044 CHCl3 Chloroform 1A1C3v
1045 CHBrF2 Methane, bromodifluoro- 1A'Cs
1046 CHFClBr fluorochlorobromomethane 1AC1
1047 CHBrCl2 Methane, bromodichloro- 1A'Cs
1048 CHF2I difluoroiodomethane   
1049 CHBr2F dibromofluoromethane   
1050 CHFClI fluorochloroiodomethane   
1051 NF3H+ protonated nitrogen trifluoride 1A1C3v
1052 AsF3H+ Arsenic trifluoride, protonated   
1053 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1054 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1055 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1056 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1057 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1058 C2H4F2 1,2-difluoroethane 1AgC2H anti
1059 C2H4F2 1,2-difluoroethane 1AC2 gauche
1060 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1061 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1062 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1063 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1064 CH2BrCH2Cl 1-bromo-2-chloroethane   
1065 CH2BrCH2Cl 1-bromo-2-chloroethane   
1066 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1067 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1068 CH2CHCH2F Allyl Fluoride   
1069 CH2CHCH2F Allyl Fluoride   
1070 CH3CHCHF trans-1-Fluoro-1-propene   
1071 CH2FCH2OH 2-fluoroethanol   
1072 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1073 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1074 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1075 CH2FCH2CH3 1-Fluoropropane   
1076 CH3CHFCH3 2-Fluoropropane 1A'Cs
1077 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1078 B5H9 pentaborane9   
1079 C5H4 pentatetraene   
1080 C5H5 cyclopentadienyl radical 2B1C2v
1081 C5H6 Propellane 1A1D3h
1082 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1083 C5H8 Bicyclo[1.1.1]pentane   
1084 C5H8 Ethenylcyclopropane 1A'Cs
1085 CH2N4 1H-Tetrazole 1A'Cs
1086 C3H3N2 imidazolyl radical 2B1C2v
1087 C3H3N2- imidizolyl anion 1A1C2v
1088 C4H4N pyrrolide radical 2A2C2v
1089 C4H4N- pyrrolide anion 1A1C2v
1090 C3H4N2 1H-Imidazole 1A'Cs
1091 C3H4N2 2H-Imidazole 1A1C2v
1092 C3H4N2 4H-Imidazole 1A'Cs
1093 C4H5N Pyrrole 1A1C2v
1094 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1095 C4H6N+ pyrrole, beta-protonated 1A'Cs
1096 C4H6N+ pyrrole, protonated 1A1C2v
1097 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1098 CH3CH2CH2CN Butanenitrile 1A'Cs
1099 NH(C2H5)2 diethylamine 1A'Cs
1100 NC4H12+ tetramethyl ammonium cation 1A1Td
1101 C3O2 Carbon suboxide 1ΣGD∞h
1102 B2O3 diboron trioxide   
1103 B2O3 diboron trioxide   
1104 MgCO3 Magnesium Carbonate 1A1C2v
1105 BeCO3 Beryllium Carbonate 1A1C2v
1106 ONONO Nitrosyl nitrite 1A1C2v
1107 HOONO2 peroxy nitric acid 1AC1
1108 HSO4- bisulfate anion 1A'Cs
1109 C3H2O2 Propiolic acid 1A'Cs
1110 CHOOCHO diformyl ether   
1111 H2SeO4 Selenic acid 1AC2
1112 C3H3NO Isoxazole 1A'Cs
1113 C3H3NO Oxazole 1A'Cs
1114 C3H3NS Thiazole   
1115 C4H4O Furan 1A1C2
1116 CH3COCCH 3-butyn-2-one 1A'Cs
1117 C4H4Se selenophene   
1118 C3H4O2 Methyl glyoxal 1A'Cs
1119 HOCHCCHOH allenediol 1AC2
1120 C2H4O3 1,2,3-trioxolane 1A'Cs
1121 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1122 CH3OCH2CN Methoxyacetonitrile 1AC1
1123 CH3SO2NH2 methanesulfonamide 1A'Cs
1124 CH2CHOCHCH2 Vinyl ether 1AC1
1125 CH2CHSCHCH2 Divinyl sulfide   
1126 CH3CH2COOH Propanoic Acid 1A'Cs
1127 HCOOC2H5 Ethyl formate 1A'Cs
1128 C2H6O2S Dimethyl sulfone 1A1C2v
1129 C4H8S Thiophene, tetrahydro- 1AC1
1130 C4H10O 1-Butanol 1A'Cs
1131 C4H10O Ethoxy ethane 1A1C2v
1132 C4H10O Methyl propyl ether 1AC1
1133 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1134 C4H9SH 1-Butanethiol   
1135 BrONO2 Bromine nitrate 1A'Cs
1136 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1137 CF2Cl2 difluorodichloromethane 1A1C2v
1138 TiF4 Titanium tetrafluoride 1A1Td
1139 CF3Br Bromotrifluoromethane 1A1C3v
1140 GeF4 Germanium tetrafluoride 1A1Td
1141 CCl4 Carbon tetrachloride 1A1Td
1142 CBrCl2F bromodichlorofluoromethane   
1143 CBr2ClF dibromochlorofluoromethane   
1144 CBr2Cl2 dibromodichloromethane 1A1C2v
1145 CCl3I trichloroiodomethane   
1146 CFBr3 fluorotribromomethane 1A1C3v
1147 CFClBrI fluorochlorobromoiodomethane   
1148 CBr3Cl tribromochloromethane 1A1C3v
1149 CF2I2 difluorodiiodomethane   
1150 CBr4 Carbon tetrabromide 1A1Td
1151 CCl2I2 dichlorodiiodomethane   
1152 SiBr4 Silicon tetrabromide 1A1Td
1153 GeBr4 Germanium tetrabromide   
1154 CI4 tetraiodomethane   
1155 SiI4 silicon tetraiodide   
1156 ClOF3 Chlorine trifluoride oxide 1A'Cs
1157 SF4 Sulfur tetrafluoride 1A1C2v
1158 SeF4 Selenium tetrafluoride   
1159 SCl4 Sulfur tetrachloride   
1160 HClO4 perchloric acid 1ACs
1161 CF3OH trifluoromethanol 1A'Cs
1162 CH2ClCCCl 1,3-dichloropropyne   
1163 CHCl2CCH 3,3-dichloropropyne   
1164 CHCl2CHO dichloroacetaldehyde   
1165 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1166 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1167 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1168 SiCl3CH3 methyltrichlorosilane 1A1C3v
1169 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1170 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1171 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1172 CH2FCH2CH2F 1,3-difluoropropane   
1173 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1174 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1175 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1176 XeF4 Xenon tetrafluoride   
1177 C2H2N2O Furazan   
1178 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1179 NH3BF3 Amminetrifluoroboron 1A1C3v
1180 C6H2 hexatriyne 1ΣgD∞h
1181 C6H5- phenyl anion 1A1C2v
1182 C6H6 Prismane   
1183 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1184 C6H6 Benzene 1A1gD6h
1185 C6H6 Benzvalene 1A1C2v
1186 C6H6 Dewar Benzene   
1187 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1188 C6H6 Trimethylenecycopropane 1A'D3h
1189 C6H7+ benzene, protonated 1A1C2v
1190 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1191 C6H10 1,5-Hexadiene 1AgC2
1192 C6H10 3-Hexyne 1A1C2v
1193 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1194 C6H12 (E)-hex-3-ene 1AGCi
1195 C6H12 (Z)-hex-3-ene 1AC2
1196 C6H12 2,3-dimethylbut-1-ene 1A'C2
1197 C6H12 hex-1-ene 1A'Cs
1198 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1199 C4H2N2 Fumaronitrile 1AgC2h
1200 C5H6N+ Pyridinium 1A1C2v
1201 Na2CO3 Sodium Carbonate 1A1C2v
1202 MgSO4 Magnesium Sulfate 1A1C2v
1203 C3H2O3 vinylene carbonate   
1204 C2H2O4 Oxalic Acid 1AgC2h
1205 C2H4N2S2 Ethanedithioamide 1AGC2h
1206 C2H4CO3 Ethylene carbonate 1A1C2v
1207 C2H4CO3 Ethylene carbonate 1AC2
1208 C2H4O4 Formic acid dimer 1AGC2h
1209 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1210 C5H6O 2H-Pyran   
1211 C5H6O 2-methylfuran 1A'Cs
1212 C5H6O 3-Methylfuran 1A'Cs
1213 C5H6O Pentadienal   
1214 C4H6O2 γ–Butyrolactone 1AC1
1215 C4H6O2 Crotonic Acid 1A'Cs
1216 C3H6O3 1,3,5-Trioxane 1A1C1
1217 C3H6S3 1,3,5-Trithiane 1A1C3v
1218 C4H7NO Ethoxyacetonitrile 1A'Cs
1219 C3H7ONO Propyl nitrite 1AC1
1220 C5H8O Cyclopentanone 1AC2
1221 C5H8O Methyl cyclopropyl ketone 1A'Cs
1222 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1223 C4H8O2 Ethyl acetate 1A'Cs
1224 C5H10O 2-methylbutyraldehyde 1AC1
1225 C5H10O 3-Pentanone 1A1C2v
1226 C4F2 difluorobutadiyne   
1227 ClCOClCO Oxalyl chloride 1AGC2h
1228 B2Cl4 Diboron tetrachloride 1A1D2
1229 C2ClF3 Ethene, chlorotrifluoro-   
1230 CF2CCl2 difluorodichloroethylene 1A1C2v
1231 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1232 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1233 C2Br4 tetrabromoethene   
1234 CF3OF Trifluoromethylhypofluorite 1A'Cs
1235 SiF5- silicon pentafluoride anion   
1236 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1237 PF5 Phosphorus pentafluoride 1A1'D3h
1238 SF5 Sulfur pentafluoride 2A1C4v
1239 SF5+ pentafluoro sulfur cation 1A1'D3h
1240 IF5 pentafluoroiodine   
1241 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1242 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1243 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1244 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1245 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1246 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1247 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1248 CF3COOH trifluoroacetic acid 1A'Cs
1249 C4H3ClO Furan, 2-chloro 1A'Cs
1250 C4H3ClO Furan,3-chloro 1A'Cs
1251 C4H8O2 Butanoic acid 1AC1
1252 C7H7 cycloheptatrienyl radical 2A2C2v
1253 C7H7+ cycloheptatrienyl cation 1A1'D7h
1254 C7H14 cycloheptane 1AC2
1255 CH(CN)3 tricyanomethane   
1256 HN=C=C(CN)2 Dicyanoketenimine   
1257 C6H15N triethylamine 1AC3
1258 C5H4O2 furfural 1A'OCCO cis
1259 C5H4O2 furfural 1A'OCCO trans
1260 C6H6O 2,5-Cyclohexadienone 1A1C2v
1261 HO2CCHNH2CH2OH Serine 1AC1
1262 C5H8O2 Acetylacetone 1AC2
1263 C7H10 Norbornene   
1264 C6H12O Oxepane   
1265 C3H7OC3H7 di-n-propyl ether 1A1C2v
1266 C3H7OC3H7 di-n-propyl ether 1AC2
1267 F2CCCF2 tetrafluoroallene   
1268 CF3COO- trifluoro acetate anion 1A'Cs
1269 CF3COF trifluoroacetyl fluoride 1A'Cs
1270 PF6 Hexafluorophosphate neutral 2B2C2v
1271 PF6- Hexafluorophosphate ion 1A1GOh
1272 SF6 Sulfur Hexafluoride 1A1GOh
1273 SeF6 Selenium hexafluoride 1A1GOh
1274 SF5Cl sulfur chloropentafluoride 1A1C4v
1275 CF3CHF2 pentafluoroethane 1A'Cs
1276 C8H6 Calicene 1A1C2v
1277 C8H6 benzocyclobutadiene 1A1C2v
1278 C8H6 Pentalene 1AgC2h
1279 C8H8 cubane 1A1GOh
1280 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1281 C8H16 cyclooctane 1A1D4d
1282 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1283 S4N4 Tetrasulfur tetranitride   
1284 C6H5CHO benzaldehyde 1A'Cs
1285 C5H9NO2 Proline 1AC1
1286 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1287 C4F4 tetrafluorcyclobutadiene 1AGC2h
1288 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1289 C2Cl6 hexachloroethane 1A1gD3d
1290 C6H4F2 1,4-difluorobenzene 1AgD2h
1291 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1292 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1293 C6H4Cl2 1,4-dichlorobenzene   
1294 C6H5NO nitrosobenzene 1A'Cs
1295 C9H8 Indene 1A'Cs
1296 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1297 C9H12 n-propyl benzene 1A'Cs
1298 C9H20 Nonane 1A1C2v
1299 C(CN)4 tetracyanomethane 1A1Td
1300 C3H3N3O3 cyanuric acid 1A1'D3h
1301 CH3COC6H5 acetophenone 1AC1
1302 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1303 C3F6 hexafluoropropene   
1304 C6H3F3 Benzene trifluoride 123 1A1C2v
1305 C8H18O 1-Octanol   
1306 C10H8 Azulene 1A1C2v
1307 C10H8 naphthalene 1AgD2h
1308 C10H10 bullvalene   
1309 C6N4 Tetracyanoethylene 1AGD2h
1310 C10H22 Decane 1AGC2h
1311 C4F6 perfluorobutadiene 1AgC2h
1312 C4F6 perfluorobutadiene 1AC2
1313 B12H12-- Dodecahydrododecaborate(2-)   
1314 C12H8 biphenylene 1AgD2h
1315 C12H10 Heptalene 1AC2
1316 C6H12O6 Inositol 1A1GD3d
1317 S2F10 disulphur decafluoride   
1318 C13H10 Fluorene   
1319 C14H14 Bibenzyl 1AC2
1320 C12H10N2 azobenzene 1AGC2h
1321 C6H5COC6H5 benzophenone 1AC2
1322 C16H10 Pyrene 1AgD2h
1323 C19H16 Triphenylmethane 1AC3
1324 C24H12 Coronene 1A1GD6h
1325 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H+ Hydrogen atom cation h+  
5 D2 Deuterium diatomic d2  
6 HD Deuterium hydride hd  
7 H3+ hydrogen trimer cation h3+  
8 He- Helium atom anion he-  
9 HeH Helium hydride heh  
10 Na- Sodium atom anion na-  
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 CuH Copper monohydride cuh  
19 Be- Beryllium atom anion be-  
20 Mg- Magnesium atom anion mg-  
21 Ca Calcium atom ca  
22 Ca- Calcium atom anion ca-  
23 Ca+ Calcium atom cation ca+  
24 Zn Zinc atom zn  
25 Zn- Zinc atom anion zn-  
26 Zn+ Zinc atom cation zn+  
27 BeH- berylium monohydride anion beh-  
28 BeH+ beryllium monohydride cation beh+  
29 MgH- magnesium monohydride anion mgh-  
30 MgH+ magnesium monohydride cation mgh+  
31 ZnH Zinc monohydride znh  
32 CaH2 Calcium Hydride cah2  
33 ZnH2 Zinc hydride znh2  
34 B- Boron atom anion b-  
35 BH- boron monohydride anion bh-  
36 BH+ boron monohydride cation bh+  
37 AlH aluminum monohydride alh  
38 AlH- aluminum monohydride anion alh-  
39 AlH+ aluminum monohydride cation alh+  
40 BH2 boron dihydride bh2  
41 AlH2 aluminum dihydride alh2  
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 CH- methylidyne anion ch-  
52 CH+ Methylidyne cation ch+  
53 SiH2- silicon dihydride anion sih2-  
54 SiH2+ silicon dihydride cation sih2+  
55 SiH3- Silyl anion sih3-  
56 CH4+ Methane cation ch4+  
57 SiH4+ Silane cation sih4+  
58 N- Nitrogen atom anion n-  
59 P- Phosphorus atom anion p-  
60 P+ Phosphorus atom cation p+  
61 NH Imidogen nh  
62 NH- Imidogen anion nh-  
63 NH+ imidogen cation nh+  
64 PH- phosphorus monohydride anion ph-  
65 PH+ phosphorus monohydride cation ph+  
66 ND2 Amidogen-d2 nd2  
67 NH2- amino anion nh2-  
68 PH2 Phosphino radical ph2  
69 PH2- Phosphino anion ph2-  
70 PH2+ Phosphino cation ph2+  
71 AsH2 Arsenic dihydride ash2  
72 ND3 Ammonia-d3 nd3  
73 O- Oxygen atom anion o-  
74 Cr Chromium atom cr  
75 DO Hydroxyl-d od  
76 DS Mercapto-d ds  
77 D2O Deuterium oxide d2o  
78 D2S Hydrogen sulfide-d2 d2s  
79 Mn Manganese atom mn  
80 I Iodine atom iodine  
81 I- Iodine atom anion iodine-  
82 I+ Iodine atom cation iodine+  
83 DF Hydrofluoric acid-d df  
84 DCl Hydrochloric acid-d dcl  
85 HI Hydrogen iodide hi  
86 HI+ Hydrogen iodide cation hi+  
87 H2F+ dihydrogen fluoride cation h2f+  
88 H2I+ Iodonium h2i+  
89 Ne- Neon atom anion ne-  
90 Ar- Argon atom anion ar-  
91 Ar+ Argon atom cation ar+  
92 Fe Iron atom fe  
93 NeH+ neon hydrogen cation neh+  
94 Co Cobalt atom cobalt  
95 Ni Nickel atom ni  
96 Li2- lithium diatomic anion li2-  
97 NaLi- lithium sodium anion lina-  
98 NaLi+ lithium sodium cation lina+  
99 LiK Lithium Potassium lik  
100 NaK Sodium Potassium nak  
101 Cu2 Copper diatomic cu2  
102 Be2- Beryllium diatomic anion be2-  
103 Be2+ Beryllium diatomic cation be2+  
104 Mg2- magnesium diatomic anion mg2-  
105 Mg2+ magnesium diatomic cation mg2+  
106 B2- Boron diatomic anion b2-  
107 Al2 Aluminum diatomic al2  
108 Al2- aluminum diatomic anion al2-  
109 Al2+ aluminum diatomic cation al2+  
110 BC- boron monocarbide anion bc-  
111 BC+ boron monocarbide cation bc+  
112 C2- carbon diatomic anion c2-  
113 SiC- silicon monocarbide anion sic-  
114 SiC+ silicon monocarbide cation sic+  
115 Si2 Silicon diatomic si2  
116 Si2- silcon diatomic anion si2-  
117 Si2+ silcon diatomic cation si2+  
118 Ge2 Germanium diatomic ge2  
119 C2H+ Ethynyl cation c2h+  
120 ZnCH2 Zinc methylene znch2  
121 CCH2 vinylidene vinylidene  
122 CuCH3 monomethyl copper cuch3  
123 ZnCH3 Zinc monomethyl znch3  
124 CH3CH methylmethylene ch3ch  
125 CH2SiH2 silaethylene ch2sih2  
126 C2H5+ Ethyl cation c2h5+  
127 CH3SiH3 methyl silane ch3sih3  
128 GeH3CH3 methyl germane geh3ch3  
129 LiN+ Lithium Nitride cation lin+  
130 BeN- Beryllium mononitride anion ben-  
131 BN- boron nitride anion bn-  
132 AlN- aluminum mononitride anion aln-  
133 AlN+ aluminum mononitride cation aln+  
134 BN+ boron nitride cation bn+  
135 AlN Aluminum nitride aln  
136 CN+ Cyano cation cn+  
137 CP Carbon monophosphide cp  
138 CP- carbon monophosphide anion cp-  
139 CP+ carbon monophosphide cation cp+  
140 SiN Silicon nitride sin  
141 SiN- silicon mononitride anion sin-  
142 SiN+ silicon mononitride cation sin+  
143 SiP- Silicon monophosphide anion sip-  
144 SiP+ Silicon monophosphide cation sip+  
145 TiN Titanium mononitride tin  
146 PN- phosphorus nitride anion pn-  
147 PN+ phosphorus nitride cation pn+  
148 P2- phosphorus diatomic anion p2-  
149 P2+ phosphorus diatomic cation p2+  
150 SbN Antimony nitride sbn  
151 As2 Arsenic diatomic as2  
152 HNB hydrogen nitrogen boron hnb  
153 HNC hydrogen isocyanide hnc  
154 HCN- Hydrogen cyanide anion hcn-  
155 HCP Phosphaethyne hcp  
156 NNH Dinitrogen monohydride nnh  
157 HPO Hydrogen phosphorus oxide hpo  
158 HPO+ Hydrogen phosphorus oxide cation hpo+  
159 CNH2+ N-protonated hydrogen isocyanide cnh2+  
160 H2CN+ hydrocyanonium cation h2cn+  
161 HCNH+ N-protonated HCN hcnh+  
162 P2H4 Diphosphine p2h4  
163 CH3PH2 Methyl phosphine ch3ph2  
164 CH3NH3+ protonated methylamine ch3nh3+  
165 LiO- lithium oxide anion lio-  
166 LiO+ lithium oxide cation lio+  
167 NaO- sodium oxide anion nao-  
168 NaO+ sodium oxide cation nao+  
169 CuO Copper Monoxide cuo  
170 BeO- Beryllium monoxide anion beo-  
171 BeS beryllium sulfide bes  
172 MgO magnesium oxide mgo  
173 MgO- magnesium oxide anion mgo-  
174 MgO+ magnesium oxide cation mgo+  
175 MgS magnesium sulfide mgs  
176 MgS- magnesium sulfide anion mgs-  
177 MgS+ magnesium sulfide cation mgs+  
178 ZnO zinc monoxide zno  
179 ZnS Zinc sulfide zns  
180 BeS- Beryllium monosulfide anion bes-  
181 BeS+ Beryllium monosulfide cation bes+  
182 BO- boron monoxide anion bo-  
183 AlO Aluminum monoxide alo  
184 AlO- Aluminum monoxide anion alo-  
185 AlO+ aluminum monoxide cation alo+  
186 BS boron sulfide bs  
187 BS- boron monosulfide anion bs-  
188 BS+ boron monosulfide cation bs+  
189 AlS Aluminum sulfide als  
190 AlS- aluminum monosulfide anion als-  
191 AlS+ aluminum monosulfide cation als+  
192 BO+ boron monoxide cation bo+  
193 CS carbon monosulfide cs  
194 CS- carbon monosulfide anion cs-  
195 CS+ carbon monosulfide cation cs+  
196 SiO- silicon monoxide anion sio-  
197 SiO+ silicon monoxide cation sio+  
198 SiS- silicon monosulfide anion sis-  
199 SiS+ silicon monosulfide cation sis+  
200 CSe- Carbon monoselenide anion cse-  
201 CSe+ Carbon monoselenide cation cse+  
202 NS+ nitrogen sulfide cation ns+  
203 PO- phosphorus monoxide anion po-  
204 PO+ phosphorus monoxide cation po+  
205 PS- phosphorus monosulfide anion ps-  
206 PS+ phosphorus monosulfide cation ps+  
207 AsO Arsenic monoxide aso  
208 SO- sulfur monoxide anion so-  
209 S2- sulfur diatomic anion s2-  
210 S2+ sulfur diatomic cation s2+  
211 SeO- selenium monoxide anion seo-  
212 SeO+ selenium monoxide cation seo+  
213 SeS Selenium monosulfide ses  
214 SeS- selenium monosulfide anion ses-  
215 SeS+ selenium monosulfide cation ses+  
216 Se2- selenium diatomic anion se2-  
217 Se2+ selenium diatomic cation se2+  
218 NaOH sodium hydroxide naoh  
219 MgOH magnesium hydroxide mgoh  
220 CaOH Calcium monohydroxide caoh  
221 HCS Thioformyl radical hcs  
222 HCS- Thioformyl anion hcs-  
223 HCS+ Thioformyl cation hcs+  
224 HNO- Nitrosyl hydride anion hno-  
225 HNS Sulfur imide hns  
226 HNS- Sulfur imide anion hns-  
227 HO2- Hydroperoxy anion ho2-  
228 CH3O Methoxy radical ch3o  
229 CH3S thiomethoxy ch3s  
230 H3O2+ hydrogen peroxide, protonated h3o2+  
231 CH3SeH Methane selenol ch3seh  
232 H2ONH3 Water Ammonia Dimer h2onh3  
233 LiCl- lithium chloride anion licl-  
234 LiCl+ lithium chloride cation licl+  
235 NaF- sodium fluoride anion naf-  
236 KF Potassium Fluoride kf  
237 NaCl- sodium chloride anion nacl-  
238 NaCl+ sodium chloride cation nacl+  
239 KCl Potassium Chloride kcl  
240 CuF Copper monofluoride cuf  
241 LiBr- lithium bromide anion libr-  
242 LiBr+ lithium bromide cation libr+  
243 CuCl Copper monochloride cucl  
244 NaBr Sodium Bromide nabr  
245 NaBr- sodium bromide anion nabr-  
246 NaBr+ sodium bromide cation nabr+  
247 KBr Potassium Bromide kbr  
248 KI Potassium Iodide ki  
249 LiF- lithium fluoride anion lif-  
250 BeF Beryllium monofluoride bef  
251 BeF+ Beryllium monofluoride cation bef+  
252 BeCl beryllium monochloride becl  
253 MgF Magnesium monofluoride mgf  
254 MgF- magnesium fluoride anion mgf-  
255 CaF Calcium monofluoride caf  
256 MgCl magnesium monochloride mgcl  
257 MgCl- magnesium monochloride anion mgcl-  
258 MgCl+ magnesium monochloride cation mgcl+  
259 CaCl calcium monochloride cacl  
260 ZnF- Zinc monofluoride anion znf-  
261 ZnF+ Zinc monofluoride cation znf+  
262 ZnCl Zinc monochloride zncl  
263 BeCl- beryllium monochloride anion becl-  
264 BeCl+ beryllium monochloride cation becl+  
265 BF- Boron monofluoride anion bf-  
266 BF+ Boron monofluoride cation bf+  
267 AlF- Aluminum monofluoride anion alf-  
268 AlF+ Aluminum monofluoride cation alf+  
269 BCl boron monochloride bcl  
270 BCl- boron monochloride anion bcl-  
271 BCl+ boron monochloride cation bcl+  
272 AlCl- aluminum monochloride anion alcl-  
273 AlCl+ aluminum monochloride cation alcl+  
274 CF- carbon monofluoride anion cf-  
275 CF+ carbon monofluoride cation cf+  
276 CCl carbon monochloride ccl  
277 CCl- carbon monochloride anion ccl-  
278 CCl+ carbon monochloride cation ccl+  
279 SiCl- silicon monochloride anion sicl-  
280 SiCl+ silicon monochloride cation sicl+  
281 NF nitrogen fluoride nf  
282 NF- nitrogen monofluorine anion nf-  
283 NF+ nitrogen monofluoirde cation nf+  
284 NCl- nitrogen monochloride anion ncl-  
285 NCl+ nitrogen monochloride cation ncl+  
286 PF phosphorus monofluoride pf  
287 PF- phosphorus monofluoride anion pf-  
288 PF+ phosphorus monofluoride cation pf+  
289 PCl phosphorus chloride pcl  
290 PCl- phosphorus monochloride anion pcl-  
291 PCl+ phosphorus monochloride cation pcl+  
292 SbF Antimony monofluoride sbf  
293 SbCl Antimony monochloride sbcl  
294 FO- flourine oxide anion fo-  
295 FO+ fluorine monoxide cation fo+  
296 ClO- chlorine monoxide anion clo-  
297 SF- sulfur monofluoride anion sf-  
298 SCl- sulfur monochloride anion scl-  
299 IO Iodine monoxide io  
300 ClF- clorine monofluoride anion clf-  
301 BrF- bromine fluoride anion brf-  
302 BrF+ bromine fluoride cation brf+  
303 BrCl- bromine chloride anion brcl-  
304 BrCl+ bromine chloride cation brcl+  
305 I2 Iodine diatomic i2  
306 DOCl Hypochlorous acid-d docl  
307 FHF Hydrogen difluoride fhf  
308 FHF- Hydrogen difluoride anion fhf-  
309 NH2F monofluoroamine nh2f  
310 H2F2 Hydrogen fluoride dimer h2f2  
311 CH3I methyl iodide ch3i  
312 Ne2 Neon diatomic ne2  
313 C3+ carbon trimer cation c3+  
314 C3H3 Propargyl radical propargyl  
315 C3H3- Propargyl anion c3h3-  
316 C3H3+ cyclopropenyl cation cpr+  
317 C3H3+ Propargyl cation c3h3+  
318 C3H5+ Allyl cation allyl+  
319 Zn(CH3)2 dimethyl zinc dmz  
320 SiH2(CH3)2 dimethylsilane dms  
321 CuCN Copper cyanide cucn  
322 N3- azide anion n3-  
323 HCNN diazomethyl radical hcnn  
324 CH2N2 diazirine ch2n2  
325 CH2NN diazomethane ch2nn  
326 CH3CN+ Acetonitrile cation ch3cn+  
327 CH3NC methyl isocyanide ch3nc  
328 NHCHNH2 aminomethanimine cn2h4  
329 C2H5N Aziridine c2h5n  
330 CH2CHNH2 aminoethene aminoethene  
331 CH2NCH3 N-methylmethanimine nmm  
332 NH2BHNH2 diaminoborane nh2bhnh2  
333 CH3NHCH3 Dimethylamine ch3nhch3  
334 NH2CH2NH3+ diaminoethane, protonated pdam  
335 CNO- fulminate cno-  
336 NCO- cyanate nco-  
337 SCN thiocyanato radical scn  
338 SCN- thiocyanide anion scn-  
339 BO2 Boron dioxide bo2  
340 BO2- Boron dioxide anion bo2-  
341 BO2+ Boron dioxide cation bo2+  
342 N2O+ Nitrous oxide cation n2o+  
343 CO2- Carbon dioxide anion co2-  
344 OCS+ Carbonyl sulfide cation cos+  
345 SiO2 silicon dioxide sio2  
346 CS2+ Carbon disulfide cation cs2+  
347 NO2- Nitrogen dioxide anion no2-  
348 PO2 Phosphorus dioxide po2  
349 PO2- Phosphorus dioxide anion po2-  
350 PO2+ Phosphorus dioxide cation po2+  
351 O3- Ozone anion o3-  
352 O3+ Ozone cation o3+  
353 SO2- Sulfur dioxide anion so2-  
354 SO2+ Sulfur dioxide cation so2+  
355 S3- Sulfur trimer anion s3-  
356 CS2H+ Carbon disulfide, protonated cs2h+  
357 HNCO Isocyanic acid hnco  
358 HOCN cyanic acid hocn  
359 HCO2- formate anion hco2-  
360 HNNO nitrosoazane hnno  
361 HOCO+ Hydrocarboxyl cation hoco+  
362 HNO2 Nitrous acid hno2  
363 HNO2+ nitrous acid cation hno2+  
364 CH2CO+ Ketene cation ch2co+  
365 HCCOH ethynol hccoh  
366 CH2O2 Dioxirane diox  
367 CH2CHO Vinyloxy radical ch2cho  
368 CH3CO Acetyl radical ch3co  
369 CH3CO- Acetyl anion ch3co-  
370 CH3CO+ acetyl cation ch3co+  
371 CH2OOH CH2OOH radical ch2ooh  
372 CH3OO methylperoxy radical ch3oo  
373 CH3OO- methylperoxy anion ch3oo-  
374 CH3OO+ methylperoxy cation ch3oo+  
375 CH2CHOH ethenol ch2choh  
376 NH3CHO+ Formamide, N-Protonated nh3cho+  
377 CH3OOH Methyl peroxide ch3ooh  
378 H2OH2CO water formaldehyde dimer h2oh2co  
379 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
380 CH3CH2O Ethoxy radical ethoxy  
381 CH3OCH2 methoxymethyl radical ch3och2  
382 CH3OHH2O methanol water dimer ch3ohh2o  
383 H2OCH3OH water methanol dimer h2och3oh  
384 ZnF2 Zinc difluoride znf2  
385 FCN Cyanogen fluoride fcn  
386 ClCN chlorocyanogen clcn  
387 MgCl2 Magnesium dichloride mgcl2  
388 ZnCl2 Zinc dichloride zncl2  
389 CaF2 Calcium difluoride caf2  
390 BrNO Nitrosyl bromide brno  
391 CF2- Difluoromethylene anion cf2-  
392 CF2+ Difluoromethylene cation cf2+  
393 CCl2 dichloromethylene ccl2  
394 CCl2- dichloromethylene anion ccl2-  
395 CCl2+ dichloromethylene cation ccl2+  
396 SiCl2 Dichlorosilylene sicl2  
397 FOO Dioxygen monofluoride radical foo  
398 ClOO chloroperoxy radical cloo  
399 ClOO+ chloroperoxy cation cloo+  
400 OClO+ Chlorine dioxide cation oclo+  
401 ClS2 Sulfur chloride cls2  
402 NF2 Difluoroamino radical nf2  
403 NF2+ Difluoroamino cation nf2+  
404 F2O Difluorine monoxide f2o  
405 SF2+ sulfur difluoride cation sf2+  
406 Cl2O Dichlorine monoxide cl2o  
407 BrOCl Bromine hypochlorite brocl  
408 BrOBr Bromine oxide brobr  
409 HCCF+ fluoroacetylene cation hccf+  
410 HFCO formyl fluoride hfco  
411 COHCl Formyl chloride cohcl  
412 COHBr Formyl bromide cohbr  
413 BHF2 Difluoroborane bhf2  
414 BHCl2 Borane, dichloro- bhcl2  
415 HOClO Chlorous acid hoclo  
416 CH2FCl fluorochloromethane ch2fcl  
417 CH2CHF+ fluoroethene cation ch2chf+  
418 C2H3Cl Ethene, chloro- ch2chcl  
419 C2H3Br vinyl bromide c2h3br  
420 CH3OCl methyl hypochlorite ch3ocl  
421 C2H5F fluoroethane c2h5f  
422 CH3CH2Cl Ethyl chloride c2h5cl  
423 CH3SiFH2 fluoromethylsilane ch3sifh2  
424 C2H5I Ethyl iodide c2h5i  
425 C4+ Carbon tetramer cation c4+  
426 C2H3CCH 1-Buten-3-yne c2h3cch  
427 H2CCCCH2 Butatriene h2cccch2  
428 C4H6 Cyclobutene c822355  
429 C4H6 Methylenecyclopropane c6142730  
430 CH2CCHCH3 1,2-Butadiene butad12  
431 CH3CCCH3 2-Butyne c503173  
432 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
433 CH3CHCHCH3 2-Butene, (E)- bute2e  
434 CH3CHCHCH3 2-Butene, (Z)- bute2z  
435 B(CH3)3 trimethylborane bme3  
436 Al(CH3)3 trimethyl aluminum tma  
437 C(CH3)3 Tert-butyl radical tbutyl  
438 CH2CH(CH3)2 Isobutyl radical isobutyl  
439 CH3CHCH2CH3 2-Butyl radical butyl2  
440 CH3CH(CH3)CH3 Isobutane isobutane  
441 SiH(CH3)3 trimethylsilane trimsi  
442 C2N2+ Cyanogen cation c2n2+  
443 P4 Phosphorus tetramer p4  
444 HCCCN Cyanoacetylene hcccn  
445 C3H3N acrylonitrile ch2chcn  
446 CH5N3 Guanidine guanidine  
447 C3H7N Cyclopropylamine cpram  
448 C3H7N Azetidine azet  
449 C2H8N2 Ethylenediamine ethdiam  
450 CH3NHNHCH3 dimethyl hydrazine dmh  
451 CH3CH(NH2)CH3 2-Propanamine pram2  
452 N(CH3)3 Trimethylamine trimeam  
453 As(CH3)3 trimethyl arsine tmas  
454 Li2O2 dilithium dioxide li2o2  
455 B2O2 Diboron dioxide b2o2  
456 CO3-- carbonate co3--  
457 NO3 Nitrogen trioxide no3  
458 SO3- Sulfur trioxide anion so3-  
459 SO3+ Sulfur trioxide cation so3+  
460 HCO3- bicarbonate anion hco3-  
461 HSO3 Hydroxysulfonyl radical hso3  
462 C2H2CO cyclopropenone c2h2co  
463 HCCCHO 2-propynal hcccho  
464 C2H2O2+ Ethanedial cation c2h2o2+  
465 H2CO3 Carbonic acid h2co3  
466 H2CS3 thiocarbonic acid h2cs3  
467 CH3COO- acetate anion ch3coo-  
468 CH3ONO Methyl nitrite ch3ono  
469 H3BO3 Boric acid h3bo3  
470 C3H4O 2-Propyn-1-ol c107197  
471 C3H4O allenol c9000071  
472 C3H4O Cyclopropanone cpone  
473 C3H4O Methylketene c6004440  
474 NH2CONH2+ Urea cation urea+  
475 NH2CSNH2 Thiourea thiourea  
476 C2H4O2 1,3-dioxetane c2h4o2  
477 CH3COOH Acetic acid ch3cooh  
478 CH3OCHO methyl formate ch3ocho  
479 CHOCH2OH hydroxy acetaldehyde haa  
480 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
481 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
482 HCOOHH2O Formic acid water dimer hcoohh2o  
483 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
484 CH3CONH2 Acetamide acetamide  
485 C2H5OO ethylperoxy radical c2h5oo  
486 C3H6O Propylene oxide prox  
487 C3H6S Thietane thietane  
488 C3H6S Thiirane, methyl- methiirane  
489 C2H6O2 1,2-Ethanediol ethdiol  
490 CH3OOCH3 dimethylperoxide dmp  
491 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
492 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
493 CH3COHCH3+ acetone, protonated acetoneh+  
494 CH3CHOHCH3 Isopropyl alcohol isoproh  
495 C3H7SH 1-Propanethiol prsh  
496 CH3CHSHCH3 2-Propanethiol isoprsh  
497 CH3SCH2CH3 Ethane, (methylthio)- etsme  
498 H2OCH3OCH3 water dimethylether dimer h2och3och3  
499 Na2F2 Sodium Fluoride Dimer na2f2  
500 Na2Cl2 Disodium dichloride na2cl2  
501 C2F2 difluoroacetylene c2f2  
502 C2Cl2 dichloroacetylene c2cl2  
503 C2Cl2+ dichloroacetylene cation c2cl2+  
504 ClNO2 Nitryl chloride clno2  
505 BrONO Bromine nitrite brono  
506 N2F2 (Z)-Difluorodiazene n2f2_z  
507 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
508 COFCl Carbonic chloride fluoride cofcl  
509 CCl2O Phosgene cl2co  
510 COBr2 Carbonic dibromide cobr2  
511 BF3- Borane, trifluoro- anion bf3-  
512 AlF2Cl Aluminum chloride difluoride alclf2  
513 AlFCl2 Aluminum dichloride fluoride alcl2f  
514 AlCl3 Aluminum trichloride alcl3  
515 AlBr3 Aluminum Bromide albr3  
516 ClO3 Chlorine trioxide clo3  
517 ClO3- chlorate anion clo3-  
518 BrO3- Bromate anion bro3-  
519 CF3 Trifluoromethyl radical cf3  
520 CCl3 Trichloromethyl radical ccl3  
521 CCl3- Trichloromethyl anion ccl3-  
522 CCl3+ Trichloromethyl cation ccl3+  
523 SiCl3 trichlorosilyl radical sicl3  
524 SiCl3+ trichlorosilyl cation sicl3+  
525 FOOF Perfluoroperoxide foof  
526 FSSF Difluorodisulfane fssf  
527 S2F2 Thio-thionyl fluoride s2f2  
528 SOCl2 thionyl chloride socl2  
529 SeOCl2 selenium oxychloride seocl2  
530 NF3- Nitrogen trifluoride anion nf3-  
531 NF3+ Nitrogen trifluoride cation nf3+  
532 PF3 Phosphorus trifluoride pf3  
533 AsF3 Arsenic trifluoride asf3  
534 PCl3 Phosphorus trichloride pcl3  
535 AsBr3 Arsenic tribromide asbr3  
536 ClSSCl Disulfur dichloride s2cl2  
537 BrF3 Bromine trifluoride brf3  
538 CHF2Cl difluorochloromethane chf2cl  
539 CHFCl2 fluorodichloromethane chfcl2  
540 SiHCl3 Trichlorosilane sihcl3  
541 CHCl2I dichloroiodomethane chcl2i  
542 CHClBr2 Methane, dibromochloro- chclbr2  
543 CHBr3 bromoform chbr3  
544 CHI3 Iodoform chi3  
545 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
546 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
547 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
548 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
549 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
550 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
551 C2H2Br2 1,1-dibromoethene c2h2br2  
552 CH2FCHO Fluoroacetaldehyde ch2fcho  
553 CH3COF Acetyl fluoride ch3cof  
554 CH2ClCHO chloroacetaldehyde ch2clcho  
555 CH3COCl Acetyl Chloride ch3cocl  
556 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
557 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
558 CH2CFCH3 2-fluoropropene 2fpro  
559 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
560 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
561 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
562 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
563 CH3CH2CH2Br n-propyl bromide prbr  
564 CH3CHBrCH3 i-propyl bromide iprbr  
565 C3H9O+ trimethyl oxonium cation c3h9o+  
566 C5H5- cylopentadienyl anion c5h5-  
567 C5H6 1,3-Cyclopentadiene c542927  
568 C5H6 1-Buten-3-yne, 2-methyl- c78808  
569 C5H6 3-Penten-1-yne, (E)- c2004695  
570 C5H6 3-Penten-1-yne, (Z)- c1574409  
571 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
572 C5H6 Cyclopropylacetylene c6746947  
573 C5H7 1,3-pentadienyl radical pdyl  
574 C5H7 cyclopentenyl radical cpyl  
575 C5H8 1,2-Butadiene, 3-methyl- c598254  
576 C5H8 1,2-Pentadiene c591957  
577 C5H8 1,3-Butadiene, 2-methyl- c78795  
578 C5H8 1,3-Pentadiene, (E)- c2004708  
579 C5H8 1,4-Pentadiene c591935  
580 C5H8 1-pentyne a1pentyne  
581 C5H8 2,3-Pentadiene c591968  
582 C5H8 Cyclobutane, methylene- c1120565  
583 C5H8 Cyclopentene c142290  
584 CH3CCCH2CH3 2-Pentyne 2pentyne  
585 C5H10 1-Butene, 2-methyl- c563462  
586 C5H10 2-Butene, 2-methyl- c513359  
587 C5H10 2-Pentene, (E)- c646048  
588 C5H10 2-Pentene, (Z)- c627203  
589 C5H10 Cyclopentane c287923  
590 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
591 CH2CHCH2CH2CH3 1-pentene pentene  
592 C5H11 2-Methylbut-2-yl radical c4348350  
593 C5H12 Butane, 2-methyl- buta2  
594 C5H12 Pentane pentane  
595 C5H12 Propane, 2,2-dimethyl- neopentane  
596 Si(CH3)4 tetramethylsilane tms  
597 N2O3 Dinitrogen trioxide n2o3  
598 C3H2N2 Malononitrile c3h2n2  
599 C2H3N3 1H-1,2,4-Triazole c288880  
600 C3H4N2 1H-Pyrazole 1hpyraz  
601 C4H5N (E)-2-Butenenitrile c627269  
602 C4H5N (Z)-2-Butenenitrile c1190767  
603 C4H5N 2H-pyrrole pyrrole2  
604 C4H5N 3H-pyrrole pyrrole3  
605 C4H5N Cyclopropanecarbonitrile c5500210  
606 CH2CHCH2CN Allylcyanide ch2chch2cn  
607 C3H6N2 3-Aminopropionitrile c151188  
608 C5H8 Bicyclo[2.1.0]pentane c185944  
609 C5H8 Spiropentane c157404  
610 C4H9N Cyclobutylamine cbam  
611 C4H9N Pyrrolidine pyrrolidine  
612 C3H10N2 1,2-Diaminopropane diampr12  
613 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
614 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
615 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
616 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
617 C3O2+ Carbon suboxide cation c3o2+  
618 CaCO3 Calcium Carbonate caco3  
619 PO4--- phosphate po4---  
620 SO4-- sulfate so4--  
621 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
622 CHOCOOH oxo acetic acid oaa  
623 H2SO4 Sulfuric acid h2so4  
624 CH3C(O)OO acetyl peroxy radical ch3coo2  
625 CH3NO3 Methyl nitrate ch3no3  
626 H3PO4 Phosphoric Acid h3po4  
627 C4H4O+ Furan cation furan+  
628 C4H4S Thiophene furans  
629 C3H4O2 β–Propiolactone beta  
630 C3H4O2 2-Propenoic acid propenoic2  
631 C3H4O2 propanedial propanedial  
632 C3H4O2 propenalol propenalol  
633 C2H4O3 trioxolane124 triox  
634 HOCH2COOH Hydroxyacetic acid hac  
635 CH2CHCONH2 Acrylamide c79061  
636 CH5N3S Hydrazinecarbothioamide c79196  
637 H2NCH2COOH Glycine glycine  
638 C4H6O cis-2-butenal butenal2c  
639 C4H6O Cyclobutanone cbutone  
640 C4H6O Furan, 2,3-dihydro- furan23h  
641 C4H6O Furan, 2,5-dihydro- furan25h  
642 CHOCHCHCH3 2-Butenal butenal2  
643 C4H6S Thiophene, 2,3-dihydro- thiop23h  
644 C4H6S Thiophene, 2,5-dihydro- thiop25h  
645 C2H6N2O Urea, methyl- c598505  
646 C3H6O2 1,3-Dioxolane dioxolane  
647 CH3COOCH3 methyl acetate aame  
648 CH3SSSCH3 dimethyl trisulfide c2h6s3  
649 C3H7NO dimethylformamide dmf  
650 C3H7NO Propanamide propanam  
651 C2H3OC2H5 Ethene, ethoxy- c109922  
652 C4H8O Cyclobutanol c2919235  
653 C4H8O Furan, tetrahydro- thf  
654 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
655 CH3COCH2CH3 2-Butanone buta2one  
656 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
657 CHOCH2CH2CH3 Butanal butanal  
658 C3H8O2 1,3-Propanediol c504632  
659 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
660 C3H8O2 Methane, dimethoxy- c109875  
661 C3H8O2 Propylene glycol c57556  
662 C3H8S2 1,3-Propanedithiol c109808  
663 C4H10O 1-Propanol, 2-methyl- c78831  
664 C4H10O 2-Butanol, (.+/-.)- butanol2  
665 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
666 C4H10O Propane, 2-methoxy- c598538  
667 C4H10O+ 1-Butanol cation butanol1+  
668 C2H5SC2H5 Diethyl sulfide etset  
669 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
670 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
671 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
672 FNO3 Fluorine nitrate fno3  
673 ClONO2 Chlorine nitrate clono2  
674 TiCl4 Titanium tetrachloride ticl4  
675 ClO4- perchlorate anion clo4-  
676 BF4- tetrafluoroboron anion bf4-  
677 ClFO3 Perchloryl fluoride clfo3  
678 SO2F2 Sulfuryl fluoride so2f2  
679 SO2Cl2 Sulfuryl chloride so2cl2  
680 F3NO Nitrogen trifluoride oxide f3no  
681 F3PO Phosphoryl fluoride pf3o  
682 Cl3PO Phosphoryl chloride pcl3o  
683 CF4 Carbon tetrafluoride cf4  
684 SiF4 Silicon tetrafluoride sif4  
685 CFCl3 Trichloromonofluoromethane cfcl3  
686 CCl4+ Carbon tetrachloride cation ccl4+  
687 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
688 SiCl4 Silane, tetrachloro- sicl4  
689 CF3I trifluoroiodomethane cf3i  
690 CBrCl3 Methane, bromotrichloro- cbrcl3  
691 CBr2F2 Methane, dibromodifluoro- cbr2f2  
692 GeCl4 Germanium Tetrachloride gecl4  
693 CBr3I tribromoiododmethane cbr3i  
694 C2HF3 Trifluoroethylene c2hf3  
695 C2HF3+ Trifluoroethylene cation c2hf3+  
696 CHClCCl2 Trichloroethylene chclccl2  
697 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
698 HSO3F Fluorosulfonic acid hso3f  
699 CHClCCHCl 1,3-dichloroallene chclcchcl  
700 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
701 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
702 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
703 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
704 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
705 NH3BCl3 Amminetrichloroboron nh3bcl3  
706 C3H5ClO Oxirane, (chloromethyl)- c106898  
707 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
708 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
709 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
710 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
711 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
712 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
713 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
714 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
715 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
716 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
717 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
718 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
719 C4H9F 1-fluorobutane butaf1  
720 CH3CHFCH2CH3 2-fluorobutane butaf2  
721 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
722 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
723 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
724 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
725 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
726 C6H4 Benzyne benzyne  
727 C6H5 phenyl phenyl  
728 C6H6 2,4-Hexadiyne hexadiyne  
729 C6H6 3,4-Dimethylenecyclobutene cb34m  
730 C6H6+ Benzene cation c6h6+  
731 C6H8 (E)-hexa-1,3,5-triene c821078  
732 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
733 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
734 C6H8 1,3-Cyclohexadiene cyhexadiene13  
735 C6H8 1,4-Cyclohexadiene cyhexadiene14  
736 C6H8 3-Methylenecyclopentene c930267  
737 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
738 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
739 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
740 C6H10 1,3-Hexadiene, (E)- hexdi13e  
741 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
742 C6H10 1,4-Hexadiene, (E)- hexdi14t  
743 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
744 C6H10 1-Butyne, 3,3-dimethyl- c917920  
745 C6H10 1-Hexyne hexyne1  
746 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
747 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
748 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
749 C6H10 2-Hexyne c764352  
750 C6H10 cyclohexene cyclohexene  
751 C6H10 Cyclopentene, 1-methyl- c693890  
752 C6H10 Cyclopentene, 3-methyl- c1120623  
753 C6H10 Cyclopentene, 4-methyl- c1759815  
754 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
755 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
756 C6H12 (E)-2-Hexene e2hexene  
757 C6H12 (E)-3-methylpent-2-ene c616126  
758 C6H12 (Z)-3-methylpent-2-ene c922623  
759 C6H12 (Z)-hex-2-ene z2hexene  
760 C6H12 2,3-dimethyl-but-2-ene tmeet  
761 C6H12 3-methylenepentane c760214  
762 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
763 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
764 C6H12 Cyclohexane cyclohexane  
765 C6H12 Cyclopentane, methyl- c96377  
766 C6H12 Ethylcyclobutane c4806615  
767 C6H14 Butane, 2,2-dimethyl- buta22  
768 C6H14 Butane, 2,3-dimethyl- buta23  
769 C6H14 Hexane hexane  
770 C6H14 Pentane, 2-methyl- penta2  
771 C6H14 Pentane, 3-methyl- penta3  
772 C4N2 2-Butynedinitrile c4n2  
773 C2H2N4 sym-tetrazine ttz  
774 C3H3N3 1,3,5-Triazine triazine135  
775 CH3N5 5-Aminotetrazole c4418615  
776 C4H4N2 1,3-Diazine diazine13  
777 C4H4N2 Pyrazine pyrazine  
778 C4H4N2 Pyridazine pyridazine  
779 C4H4N2 Succinonitrile c110612  
780 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
781 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
782 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
783 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
784 C5H5N E-2,4-pentadienenitrile bdcn  
785 C5H5N Pyridine pyridine  
786 B3N3H6 borazine borazine  
787 C6H6 Fulvene fulvene  
788 C4H6N2 1H-Imidazole, 2-methyl- c693981  
789 C5H7N (E)-2-Pentenenitrile c26294984  
790 C5H7N (E)-3-Pentenenitrile c16529661  
791 C5H7N (Z)-2-Pentenenitrile c25899507  
792 C5H7N 1H-Pyrrole, 1-methyl- c96548  
793 C5H7N Cyclobutanecarbonitrile c4426113  
794 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
795 C5H9N Butanenitrile, 2-methyl- c18936179  
796 C5H9N Pentanenitrile c110598  
797 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
798 C6H10 Bicyclo[3.1.0]hexane c285585  
799 C5H11N Cyclopentanamine cypentam  
800 C5H11N Piperidine piper  
801 C4H12N2 1,2-Butanediamine c4426486  
802 C4H12N2 2-Methyl-1,2-propanediamine c811938  
803 Li2CO3 Lithium Carbonate li2co3  
804 C2O4-- oxalate anion c2o4  
805 N2O4 Dinitrogen tetroxide n2o4  
806 C2H3NO3 Oxamic acid oxamic  
807 C4H4O2 2(5H)-Furanone furanone  
808 C4H4O2 2-Oxetanone, 4-methylene- c674828  
809 C2H4N2O2 Oxalamide oxalamide  
810 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
811 C3H4S3 1,3-Dithiolane-2-thione c822388  
812 C4H5NO 3-Methylisoxazole isox3m  
813 C4H5NO Isoxazole, 5-methyl- c5765446  
814 C4H5NS 4-Methylthiazole c693958  
815 C5H6S Thiophene, 2-methyl- c554143  
816 C5H6S Thiophene, 3-methyl- c616444  
817 C4H6O2 2,3-Butanedione c431038  
818 C4H6O2 2-Propenoic acid, methyl ester c96333  
819 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
820 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
821 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
822 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
823 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
824 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
825 C4H6OS Vinyl sulfoxide c1115157  
826 CH6N4S Carbonothioic dihydrazide thiacarb  
827 C2H6N2O2 (E)-Azodioxymethane c37765154  
828 C2H6N2O2 Dimethylnitroamine c4164287  
829 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
830 C2H6O3S Sulfurous acid, dimethyl ester c616422  
831 C4H7NO 2-Pyrrolidinone c616455  
832 C4H7NO Methacrylamide c79390  
833 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
834 HCONH2CN2H4 formamide aminomethanimine dimer d13  
835 CH3CH(CH3)ONO Isopropyl nitrite c541424  
836 CH3CH(NH2)COOH Alanine alanine  
837 CH3NHCH2COOH Sarcosine sarcosine  
838 NH2CH2CH2COOH β–alanine betaalanine  
839 NH2COOC2H5 Urethane urethane  
840 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
841 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
842 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
843 NH2CONHC2H5 Urea, ethyl- c625525  
844 C4H8O2 1,3-Dioxane dioxan13  
845 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
846 C4H8O2 1,4-Dioxane dioxan14  
847 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
848 C4H8OS s-Ethyl thioacetate c625605  
849 C3H8O3 1,2,3-Propanetriol glycerin  
850 C3H8O2S (Methylsulfonyl)ethane c594434  
851 C4H9NO Butanamide c541355  
852 C4H9NO Propanamide, 2-methyl- c563837  
853 C5H10O 2-Butanone, 3-methyl- c563804  
854 C5H10O 2H-Pyran, tetrahydro- c142687  
855 C5H10O 2-Pentanone mpk  
856 C5H10O Cyclopentanol c96413  
857 C5H10O Oxetane, 3,3-dimethyl- c6921353  
858 C5H10O Pentanal pal  
859 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
860 C5H10S 3-Ethylthio-1-propene c5296628  
861 C5H10S Cyclopentanethiol c1679078  
862 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
863 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
864 C4H10O2 1,1-Dimethoxyethane c534156  
865 C4H10O2 1,3-Butanediol budiol13  
866 C4H10O2 1,4-Butanediol budiol14  
867 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
868 C4H10OS Diethyl sulfoxide c70291  
869 C4H10S2 1,4-Butanedithiol budisl14  
870 C4H11NO Diethylhydroxylamine c3710847  
871 C5H12O 1-Butanol, 2-methyl- c137326  
872 C5H12O 1-Butanol, 3-methyl- c123513  
873 C5H12O 1-Pentanol pentanol1  
874 C5H12O 2-Butanol, 3-methyl- c598754  
875 C5H12O 2-Pentanol peol2  
876 C5H12O 3-Pentanol pentan3ol  
877 C5H12O Butane, 1-methoxy- meobu  
878 C5H12O Propane, 1-ethoxy- proet  
879 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
880 C5H12S 1-Butanethiol, 2-methyl- c1878188  
881 C5H12S 1-Butanethiol, 3-methyl- c541311  
882 C5H12S 1-Pentanethiol c110667  
883 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
884 C5H12S 2-Butanethiol, 2-methyl- c1679090  
885 C5H12S 2-Butanethiol, 3-methyl- c2084186  
886 C5H12S Butane, 1-(methylthio)- c628295  
887 C5H12S Ethyl propyl sulfide c4110503  
888 C5H12S Propane, 2-(ethylthio)- c5145993  
889 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
890 CF3CN Acetonitrile, trifluoro- cf3cn  
891 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
892 B2F4 Diboron tetrafluoride b2f4  
893 C2F4 Tetrafluoroethylene c2f4  
894 C2F4+ Tetrafluoroethylene cation c2f4+  
895 C2FCl3 fluorotrichloroethene c2fcl3  
896 C2Cl4 Tetrachloroethylene c2cl4  
897 AsF5 Arsenic pentafluoride asf5  
898 PCl5 Phosphorus pentachloride pcl5  
899 SbCl5 Antimony pentachloride sbcl5  
900 BrF5 bromine pentafluoride brf5  
901 ClF5 chlorinepentafluoride clf5  
902 CF3CHO trifluoroacetaldehyde cf3cho  
903 CCl3CHO trichloroacetaldehyde ccl3cho  
904 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
905 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
906 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
907 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
908 C4H8Cl2 1,4-Dichlorobutane c110565  
909 C4H8Cl2 Butane, 1,2-dichloro- c616217  
910 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
911 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
912 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
913 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
914 C5H11Cl Pentane, 1-chloro- pencl1  
915 C6H5CH2 benzyl radical benzyl  
916 C6H5CH3 toluene toluene  
917 C7H8 cycloheptatriene cht  
918 C7H8 Norbornadiene norbor  
919 C7H8 Quadricyclane qucy  
920 C7H12 Norbornane nor  
921 C7H16 2-methylhexane 2mhex  
922 C7H16 3-methylhexane hex3m  
923 C7H16 heptane heptane  
924 C6H7N 2-Methylpyridine mp  
925 C6H5NH2 aniline aniline  
926 C6H13N 2-Methylpiperidine pip2m  
927 C6H13N cyclohexanamine cham  
928 N2O5 Dinitrogen pentoxide n2o5  
929 C4H2O3 Maleic Anhydride malan  
930 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
931 C6H5O phenoxy radical phenoxy  
932 C5H5NO 2(1H)-Pyridinone c72762006  
933 C5H5NO 2(3H)-Pyridinone c9000048  
934 C5H5NO 2(5H)-Pyridinone c9000037  
935 C5H5NO 2-Pyridinol c109104  
936 C5H5NO 3(2H)-Pyridinone c9000004  
937 C5H5NO 3(4H)-Pyridinone c9000026  
938 C5H5NO 3(6H)-Pyridinone c9000015  
939 C5H5NO 3-Pyridinol c109002  
940 C5H5NO 4(1H)-Pryidinone c9000060  
941 C5H5NO 4(3H)-Pryidinone c9000059  
942 C5H5NO 4-Pyridinol c626642  
943 C6H5OH phenol phenol  
944 C6H6O 2,4-Cyclohexadienone c24599573  
945 C6H5SH Benzenethiol phsh  
946 C4H8O2S Sulfolane sulfolane  
947 CH(C2H3)3 trivinyl methane tvm  
948 C6H10O cyclohexanone chexo  
949 C6H12O hexanal c6h12o  
950 CF3COCl trifluoroacetyl chloride cf3cocl  
951 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
952 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
953 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
954 CCl3CHCl2 pentachloroethane ccl3chcl2  
955 C6H5F Fluorobenzene bzf  
956 C6H5Cl chlorobenzene bzcl  
957 C6H5Br bromobenzene bzbr  
958 C6H5CCH phenylacetylene phac  
959 C6H5CHCH2 Styrene styrene  
960 C8H8 cyclooctatetraene cot  
961 C6H5CH2CH3 Ethylbenzene etbz  
962 CH3C6H4CH3 meta-xylene mxylene  
963 CH3C6H4CH3 paraxylene pxylene  
964 C8H18 Octane c8h18  
965 C6H5CN phenyl cyanide phcn  
966 C6H12N2 Triethylenediamine ted  
967 C4O4-- squarate dianion c4o4--  
968 S8 Octasulfur s8  
969 C6H4O2 parabenzoquinone pbq  
970 C4H4N2O2 Uracil uracil  
971 C6H5OCH3 Anisole anisole  
972 C6H12O2 Methyl pivalate c598981  
973 C6H12O2 Hexanoic acid hexa  
974 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
975 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
976 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
977 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
978 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
979 C2F6 hexafluoroethane c2f6  
980 IF7 Iodine heptafluoride if7  
981 C6H4F2 metadifluorobenzene mdfb  
982 C6H4F2 orthodifluorobenzene odfb  
983 C5H4N4 purine purine  
984 C8H7N Indole indole  
985 C6H5NO2 Nitrobenzene c6h5no2  
986 C6H5COOH benzoic acid benzo  
987 C10H16 adamantane adamantane  
988 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
989 C3F8 perfluoropropane c3f8  
990 Fe(CO)5 Iron pentacarbonyl ipc  
991 Fe(C5H5)2 ferrocene fecp2  
992 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
993 C12H8 Acenaphthylene acenaph  
994 C12H10 biphenyl biphenyl  
995 C6F6 hexafluorobenzene c6f6  
996 C14H10 Anthracene anth  
997 C14H10 Phenanthrene phenanthrene  
998 C18H12 Tetracene tetracene