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List of which calculations are completed at HSEh1PBE /6-311G*

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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 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 CH4- Methane anion 2A1C3v
109 CHD3 methane-d3 1A1C3v
110 SiH2D2 silane-d2   
111 SiH4 Silane 1A1Td
112 GeH4 Germane 1A1Td
113 SiH5+ Silane, protonated   
114 N Nitrogen atom 4SKh
115 N Nitrogen atom 2DKh
116 N+ Nitrogen atom cation 3PKh
117 P Phosphorus atom 4SKh
118 V Vanadium atom 4FKh
119 V+ Vanadium atom cation 5DKh
120 As Arsenic atomic 4SKh
121 As- Arsenic anion 3PKh
122 As+ Arsenic cation 3PKh
123 PH phosphorus monohydride 3Σ-C∞v
124 AsH Arsenic monohydride 3ΣC∞v
125 AsH Arsenic monohydride 1ΣC∞v
126 AsH+ Arsenic monohydride cation 2ΠC∞v
127 NH2 Amino radical 2B1C2v
128 NH2+ Amino cation 3B1C2v
129 NH2+ Amino cation 1A1C2v
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 HI+ Hydrogen iodide cation   
197 H2Cl+ dihydrogen monochloride cation 1A1C2v
198 H2Br+ protonated hydrogen bromide 2A1C2v
199 H2I+ Iodonium   
200 Ne Neon atom 1SKh
201 Ne Neon atom   
202 Ne+ Neon atom cation 2PKh
203 Ar Argon atom 1SKh
204 Kr Krypton atom 1SKh
205 Kr+ Krypton cation 2PKh
206 HeLi+ Helium Lithium cation   
207 NeH neon hydrogen 2ΣC∞v
208 ArH+ Argon hydride cation 1ΣC∞v
209 KrH+ Protonated Krypton 1ΣC∞v
210 H2Ar H2 Ar dimer 1ΣC∞v
211 Li2 Lithium diatomic 1ΣgD∞v
212 NaLi lithium sodium 1ΣC∞v
213 LiK Lithium Potassium 1ΣC∞v
214 Na2 Sodium diatomic 1ΣgD∞h
215 Na2- sodium diatomic anion 2ΣuD∞h
216 Na2+ sodium diatomic cation 2ΣgD∞h
217 NaK Sodium Potassium 1ΣC∞v
218 NaK+ Sodium Potassium diatomic cation 1
219 K2 Potassium diatomic 1ΣgD∞h
220 LiBe Lithium Beryllium 2ΣC∞v
221 LiMg Lithium magnesium 2ΣC∞v
222 NaBe Sodium Beryllium 2ΣC∞v
223 NaMg Sodium Magnesium 2ΣC∞v
224 Be2 Beryllium diatomic 1ΣgD∞h
225 Be2 Beryllium diatomic 3ΠgD∞h
226 BeMg Beryllium Magnesium 1ΣC∞v
227 Mg2 Magnesium diatomic 1ΣgD∞h
228 Ca2 Calcium diatomic 1ΣGD∞h
229 LiB Lithium boride 3ΠC∞v
230 LiAl Lithium Aluminum   
231 NaAl Sodium aluminum 1ΣC∞v
232 BeB Beryllium monoboride 2ΠC∞v
233 B2 Boron diatomic 3ΣgD∞h
234 B2 Boron diatomic 1ΣgD∞h
235 B2 Boron diatomic 5ΣuD∞h
236 B2+ Boron diatomic cation 2ΠD∞h
237 BAl Boron Aluminum 3ΣC∞v
238 BGa Boron Gallium 3ΣC∞v
239 AlGa Aluminum Gallium 3ΣC∞v
240 AlGa Aluminum Gallium 1ΣC∞v
241 Ga2 Gallium diatomic 3Piu 
242 HBBH Diborane(2) 3ΣGD∞h
243 LiBH4 Lithium borohydride 1A1C3v
244 B2H4 Diborane(4) D2d 1A1D2d
245 HBHHBH Diborane(4) C2V 1A1C2v
246 B2H6 Diborane 1AgD2h
247 B2H6+ Diborane cation   
248 Al2H6 dialane 1AGD2h
249 Ga2H6 digallane 1AGD2h
250 LiC Lithium Carbide 4ΣC∞v
251 BeC Beryllium Carbide 3Σ-C∞v
252 BeC Beryllium Carbide   
253 CaC Calcium monocarbide   
254 BC boron monocarbide 4Σ-C∞v
255 AlC Aluminum carbide 4ΣC∞v
256 BSi Boron silicide 4ΣC∞v
257 BSi Boron silicide 2ΣC∞v
258 C2 Carbon diatomic 1Σg+D∞h
259 C2 Carbon diatomic 3Σg- 
260 C2+ carbon diatomic cation 4ΣgD∞h
261 SiC silicon monocarbide 3ΣC∞v
262 SiC silicon monocarbide 1ΣC∞v
263 GeC Germanium monocarbide 1ΣC∞v
264 GeC Germanium monocarbide   
265 SiGe Silicon Germanium   
266 Ge2 Germanium diatomic 3ΣgD∞h
267 Ge2 Germanium diatomic 1ΣGD∞h
268 C2H Ethynyl radical 2ΣC∞v
269 C2H- Ethynyl anion 1ΣC∞v
270 C2H2 Acetylene 1ΣgD∞h
271 C2H2+ acetylene cation 2ΠuD∞h
272 C2H2+ acetylene cation   
273 CCH2 vinylidene 3B2C2v
274 H2CC- vinylidene anion   
275 HCCH- acetylene anion   
276 HCCH- acetylene anion   
277 Si2H2 disilyne   
278 Si2H2 disilyne   
279 Si2H2 disilyne   
280 Si2H2 disilyne   
281 CH3Li methyl lithium 1A1C3v
282 CH2BH methyleneborane 1A1C2v
283 C2H3 vinyl 2A'Cs
284 C2H3- vinyl anion 1A'Cs
285 C2H3+ vinyl cation 1A1C2V bridging H
286 C2H3+ vinyl cation 1A1C2V HCCH2
287 C2H4 Ethylene 1AgD2h
288 C2H4- Ethylene anion 2AgC2h
289 C2H4+ Ethylene cation 2B3D2
290 Si2H4 Disilene   
291 Si2H4 Disilene   
292 Si2H4 Disilene   
293 CH3BH2 methylborane 1A'Cs
294 C2H5 Ethyl radical 2A'Cs
295 C2H5- Ethyl anion 1A'Cs
296 C2H6 Ethane 1A1gD3d
297 C2H6 Ethane 1A1'D3h
298 C2H6+ ethane cation 2BgC2h
299 C2H6+ ethane cation 2AgCi
300 Si2H6 disilane 1EuD3d
301 GeH3CH3 methyl germane 1A1C3v
302 C2H7+ Ethane, protonated 1AC2
303 LiN Lithium Nitride 3ΣC∞v
304 LiP Lithium monophosphide   
305 LiP Lithium monophosphide   
306 BeN Beryllium mononitride 4ΣC∞v
307 BeN Beryllium mononitride 2ΠC∞v
308 BeN+ Beryllium mononitride cation 3ΣC∞v
309 BeN+ Beryllium mononitride cation 1ΣC∞v
310 MgN Magnesium Nitride   
311 MgN Magnesium Nitride   
312 BP Boron monophosphide 3ΠC∞v
313 BP Boron monophosphide 1ΣC∞v
314 AlP Aluminum monophosphide 3ΣC∞v
315 AlP Aluminum monophosphide 3ΠC∞v
316 AlP Aluminum monophosphide 1ΣC∞v
317 GaN Gallium mononitride 3ΠC∞v
318 GaN Gallium mononitride 1ΣC∞v
319 GaP Gallium monophosphide 3ΣC∞v
320 GaP Gallium monophosphide 1ΣC∞v
321 GaAs Gallium arsenide 3Π 
322 GaAs Gallium arsenide 1Σ 
323 BN boron nitride 3ΠC∞v
324 BN boron nitride 1ΣC∞v
325 CN Cyano radical 2ΣC∞v
326 CN- cyanide anion 1ΣC∞v
327 SiP Silicon monophosphide 2ΠC∞v
328 N2 Nitrogen diatomic 1ΣgD∞h
329 N2 Nitrogen diatomic   
330 N2- nitrogen diatomic anion 2ΠgD∞h
331 N2+ diatomic nitrogen cation 2ΣgD∞h
332 PN Phosphorus mononitride 1ΣC∞v
333 P2 Phosphorus diatomic 1ΣgD∞h
334 AsN Arsenic mononitride 1ΣC∞v
335 AsP Arsenic monophosphide 1ΣC∞v
336 HCN Hydrogen cyanide 1ΣC∞v
337 HCN+ hydrogen cyanide cation 2ΠC∞v
338 HNC+ hydrogen isocyanide cation   
339 HCP+ Phosphaethyne cation   
340 NNH+ Dinitrogen monohydride cation 1ΣC∞v
341 LiNH2 lithium amide   
342 HBNH Boranimine 1ΣC∞v
343 CNH2 Aminomethylidyne radical 2B2C2v
344 H2CN Dihydrogen cyanide radical 2B2C2v
345 HCNH methyleneazane 2A'CS cis
346 HCNH methyleneazane 2A'CS trans
347 H2NN Isodiazene   
348 N2H2 (E)-diazene 1AgC2h
349 N2H2 (Z)-Diazene 1A1C2v
350 N2H2+ trans-diazene cation 2AGC2h
351 CH2NH Methanimine 1A'Cs
352 CH2NH+ Methanimine cation   
353 CHNH2 aminomethylene   
354 CHNH2+ Aminocarbene cation   
355 CH2PH Phosphaethene 1A'Cs
356 BH2NH2 Boranamine   
357 CH2NH2+ methyleneamine cation 1A1C2v
358 N2H4 Hydrazine 1AC2
359 N2H4+ hydrazine cation 2AGC2h
360 CH3NH2 methyl amine 1A'Cs
361 CH3NH2+ methyl amine cation 2A'Cs
362 SiH3NH2 Silane, amino   
363 N2H5+ protonated hydrazine 1A'Cs
364 BH3PH3 borane phosphine   
365 BH3NH3 borane ammonia 1A1C3v
366 CH3NH3 methyl ammonium radical 2A1C3v
367 CH3PH3+ methyl phosphine, protonated 1A1C3v
368 NH3NH3 Ammonia Dimer 1AgC2h
369 NH3NH3 Ammonia Dimer 1A'Cs
370 N2H7+ ammonia ammonium dimer   
371 LiO lithium oxide 2ΣC∞v
372 LiS Lithium monosulfide 2ΠC∞v
373 LiS+ Lithium sulfide cation 3ΣC∞v
374 NaO sodium monoxide 2ΣC∞v
375 KO Potassium monoxide 2ΣC∞v
376 KO+ Potassium monoxide cation 3ΣC∞v
377 NaS Sodium sulfide 2ΠC∞v
378 LiSe Lithium monoselenide   
379 BeO beryllium oxide 1ΣC∞v
380 BeO+ Beryllium monoxide cation 2ΠC∞v
381 CaO Calcium monoxide 1ΣC∞v
382 CaS Calcium sulfide 1ΣC∞v
383 BO boron monoxide 2ΣC∞v
384 ScO Scandium monoxide 2ΣC∞v
385 GaO Gallium monoxide 2ΣC∞v
386 GaS Gallium monosulfide   
387 CO Carbon monoxide 1ΣC∞v
388 CO Carbon monoxide 3ΠC∞v
389 CO- carbon monoxide anion 2ΠC∞v
390 CO+ carbon monoxide cation 2ΣC∞v
391 SiO Silicon monoxide 1ΣC∞v
392 SiS silicon monosulfide 1ΣC∞v
393 TiO Titanium monoxide 3ΔC∞v
394 CSe Carbon monoselenide 1ΣC∞v
395 GeO Germanium monoxide 1ΣC∞v
396 GeO+ Germanium monoxide cation 2ΣC∞v
397 GeS Germanium monosulfide 1ΣC∞v
398 SiSe Silicon Monoselenide   
399 SiSe+ Silicon Monoselenide cation   
400 GeSe Germanium monoselenide   
401 NO Nitric oxide 2ΠC∞v
402 NO- nitric oxide anion 3ΣC∞v
403 NO+ nitric oxide cation 1ΣC∞v
404 NS Mononitrogen monosulfide 2ΠC∞v
405 NS- nitrogen sulfide anion 3ΣC∞v
406 PO Phosphorus monoxide 2ΠC∞v
407 PS phosphorus sulfide 2ΣC∞v
408 VO Vanadium monoxide 4Σ- 
409 NSe Nitrogen monoselenide 2ΠC∞v
410 AsS Arsenic monosulfide 2ΠC∞v
411 PSe Phosphorus monoselenide 2ΠC∞v
412 AsSe Arsenic monoselenide 2ΠC∞v
413 O2 Oxygen diatomic 3ΣgD∞h
414 O2 Oxygen diatomic 1ΔgD∞h
415 O2- oxygen diatomic anion 2ΠD∞h
416 O2-- dioxygen dianion   
417 O2+ diatomic oxygen cation 2ΠgD∞h
418 SO Sulfur monoxide 3ΣC∞v
419 SO Sulfur monoxide 1ΣC∞v
420 SO+ sulfur monoxide cation 2ΠC∞v
421 S2 Sulfur diatomic 3ΣgD∞h
422 SeO Selenium monoxide 3ΣC∞v
423 Se2 Selenium diatomic 3ΣgD∞h
424 LiOH lithium hydroxide 1ΣC∞v
425 KOH Potassium hydroxide 1ΣC∞v
426 BeOH beryllium monohydroxide 2A'Cs
427 BeOH beryllium monohydroxide 2ΣC∞v
428 HBO Boron hydride oxide 1ΣC∞v
429 HBS hydrogen boron sulfide 1ΣC∞v
430 COH Hydroxymethylidyne   
431 COH+ Carbon Monoxide, protonated 1ΣC∞v
432 HCO Formyl radical 2A'Cs
433 HCO- formyl anion 1A'Cs
434 HCO+ Formyl cation 1ΣC∞v
435 HNO Nitrosyl hydride 1A'Cs
436 HNO+ Nitrosyl hydride cation 2A'Cs
437 NOH Hydroxyimidogen 3A"Cs
438 NOH+ O-protonated nitric oxide 2A'Cs
439 HNS- Sulfur imide anion 2ACs
440 HO2 Hydroperoxy radical 2A"Cs
441 HO2+ Hydroperoxy cation 3A"Cs
442 HSO+ Sulfur Monoxide, S-protonated   
443 SOH Sulfur Hydroxide   
444 SOH+ Sulfur Monoxide, protonated   
445 HS2 Thiosulfeno radical 2A"Cs
446 H2CO Formaldehyde 1A1C2v
447 H2CO- formaldehyde anion 2A'Cs
448 H2CO- formaldehyde anion   
449 H2CO+ formaldehyde cation 2B2C2v
450 HOCH hydroxycarbene 1A'CS trans
451 HOCH hydroxycarbene 1A'CS cis
452 H2CS Thioformaldehyde 1A1C2v
453 H2CS- thioformaldehyde anion   
454 H2CS- thioformaldehyde anion   
455 H2CS+ thioformaldehyde cation 2B2C2v
456 H2CSe Selenoformaldehyde   
457 H2NO nitroxide 2B1C2v
458 H2NO nitroxide 2A'Cs
459 H2O2 Hydrogen peroxide 1AC2
460 H2O2 Hydrogen peroxide 1AgC2h
461 H2O2+ Hydrogen peroxide cation 2A1C2v
462 H2OO water oxide   
463 HOSH hydrogen thioperoxide   
464 H2S2 Disulfane 1AC2
465 H2S2+ hydrogen disulfide cation 2BgC2h
466 H2Se2 hydrogen diselenide   
467 CH2OH Hydroxymethyl radical 2AC1
468 CH2OH+ hydroxymethyl cation 1A'Cs
469 CH3O- methoxy anion 1A1C3v
470 CH3O+ Methoxy cation 3A1C3v
471 H2CSH+ Thioformaldehyde, protonated 1A'Cs
472 NH2OH hydroxylamine 1A'Cs
473 NH2OH+ Hydroxylamine cation   
474 NH3O Ammonia Oxide 1A1C3v
475 H2POH Phosphinous acid 1A1'CS trans
476 H2POH Phosphinous acid 1A1'CS cis
477 H3PO Phosphine oxide 1A1C3v
478 NH2SH Thiohydroxylamine   
479 NH2SH Thiohydroxylamine   
480 NH3S sulfidoazane   
481 H3O2+ hydrogen peroxide, protonated 1A'Cs
482 CH3OH Methyl alcohol 1A'Cs
483 CH3OH- Methyl alcohol anion 2A'Cs
484 CH3OH- Methyl alcohol anion 2A'CS eclipsed
485 CH3OH+ Methyl alcohol cation 2A"Cs
486 CH3OH+ Methyl alcohol cation 2AC1
487 CH3SH Methanethiol 1A'Cs
488 CH3SH+ Methanethiol cation 2A"Cs
489 SiH3OH silanol   
490 NH2OH2+ protonated hydroxylamine   
491 NH3OH+ N-protonated hydroxylamine   
492 H2OH2O water dimer 1A'Cs
493 CH3OH2+ Methanol, protonated 1A'Cs
494 CH3SH2+ protonated methylsulfide 1A'Cs
495 H5O2+ Dihydroxonium ion 1AC2
496 LiF lithium fluoride 1ΣC∞v
497 LiCl lithium chloride 1ΣC∞v
498 NaF sodium fluoride 1ΣC∞v
499 NaF+ sodium fluoride cation 2ΣC∞v
500 NaCl Sodium Chloride 1ΣC∞v
501 LiBr Lithium Bromide 1ΣC∞v
502 LiI Lithium Iodide   
503 NaI Sodium Iodide   
504 LiF+ lithium fluoride cation 2ΠC∞v
505 BeF- Beryllium monofluoride anion 1ΣC∞v
506 MgF+ magnesium fluoride cation 1ΣC∞v
507 TiCl Titanium Monochloride 4ΣC∞v
508 ZnF Zinc monofluoride 2ΣC∞v
509 CaBr Calcium monobromide   
510 BF Boron monofluoride 1ΣC∞v
511 AlF Aluminum monofluoride 1Σ+C∞v
512 AlCl Aluminum monochloride 1ΣC∞v
513 ScF Scandium monofluoride 1ΣC∞v
514 BBr Boron monobromide 1ΣC∞v
515 GaF Gallium monofluoride 1ΣC∞v
516 GaF+ Gallium monofluoride cation 2ΣC∞v
517 AlBr Aluminum monobromide   
518 GaCl Gallium monochloride 1ΣGC∞v
519 GaCl+ Gallium monochloride cation 2ΣC∞v
520 GaBr Gallium monobromide   
521 CF Fluoromethylidyne 2ΠC∞v
522 SiF silicon monofluoride 2ΠC∞v
523 SiF- silicon monofluoride anion 3ΣC∞v
524 SiF+ silicon monofluoride cation 1ΣC∞v
525 SiCl Clorosilylidyne 2ΠC∞v
526 CBr Carbon monobromide 2ΠC∞v
527 GeF Germanium monofluoride 2ΠC∞v
528 GeF+ Germanium monofluoride cation 1ΣC∞v
529 GeCl Germanium monochloride 2ΠC∞v
530 GeCl+ Germanium monochloride cation   
531 SiBr Silicon monobromide 2ΠC∞v
532 SiBr+ Silicon monobromide cation   
533 NCl nitrogen monochloride 3ΣC∞v
534 AsF Arsenic monofluoride 3ΣC∞v
535 AsF Arsenic monofluoride 1ΔC∞v
536 NBr nitrogen monobromide 3Σ-C∞v
537 AsCl Arsenic monochloride 3ΣC∞v
538 PBr Phosphorus monobromide   
539 FO Oxygen monofluoride 2ΠC∞v
540 ClO Monochlorine monoxide 2ΠC∞v
541 ClO+ chlorine monoxide cation 3ΣC∞v
542 SF Monosulfur monofluoride 2ΠC∞v
543 SF+ sulfur monofluoride cation 3ΣC∞v
544 SCl sulfur monochloride 2ΠC∞v
545 SCl+ sulfur monochloride cation 3ΣgC∞v
546 BrO Bromine monoxide 2ΠC∞v
547 BrO- Bromine monoxide anion 1ΣC∞v
548 BrO+ Bromine monoxide cation   
549 SeF Selenium monofluoride 2ΠC∞v
550 SBr Sulfur monobromide radical   
551 SBr+ Sulfur monobromide cation   
552 SeCl Selenium monochloride 2ΠC∞v
553 SeBr Selenium monobromide   
554 BrCl Bromine monochloride 1ΣC∞v
555 F2 Fluorine diatomic 1ΣgD∞h
556 F2- flourine diatomic anion 2ΣuD∞h
557 F2+ flourine diatomic cation 2ΠgD∞h
558 ClF Chlorine monofluoride 1Σ+C∞v
559 ClF+ clorine monofluoride cation 2ΠC∞v
560 Cl2 Chlorine diatomic 1ΣgD∞h
561 Cl2- chlorine diatomic anion 2ΣuD∞h
562 Cl2+ chlorine diatomic cation 2ΠgD∞h
563 BrF Bromine monofluoride 1ΣC∞v
564 IF Iodine monofluoride 1ΣC∞v
565 Br2 Bromine diatomic 1ΣgD∞h
566 Br2- bromine diatomic anion 2ΣuD∞h
567 Br2+ bromine diatomic cation 2ΠgD∞h
568 ICl Iodine monochloride 1ΣC∞v
569 IBr Iodine monobromide 1ΣC∞v
570 I2+ Iodine diatomic cation 2ΠgD∞v
571 HCF Fluoromethylene 1A'Cs
572 HCF Fluoromethylene 3A"Cs
573 HCCl Chloromethylene 1A'Cs
574 HCCl Chloromethylene 3A"Cs
575 HSiF fluorosilylene   
576 HSiCl Chlorosilylene   
577 HSiBr monobromosilylene   
578 CHBr bromomethylene 1A'Cs
579 CHBr bromomethylene 3A"Cs
580 HOF Hypofluorous acid 1A'Cs
581 HOCl hypochlorous acid 1A'Cs
582 HOCl+ hypochlorous acid cation   
583 HOBr Hypobromous acid 1A'Cs
584 HOBr+ Hypobromous acid cation 2A"Cs
585 F2H+ Fluorine, protonated 1A'Cs
586 FHF- Hydrogen difluoride anion 1ΣgD∞h
587 ClFH+ Chlorine fluoride, F-protonated   
588 FClH+ Chlorine fluoride, Cl-protonated   
589 Cl2H+ Chlorine, protonated 1A'Cs
590 CH2Br bromomethyl radical 2A'Cs
591 CH2Br bromomethyl radical   
592 CH2F fluoromethyl radical 2ACs
593 CH2F+ fluoromethyl cation   
594 CH2Cl+ chloromethyl cation   
595 CH2Cl chloromethyl radical 2A'Cs
596 CH2Cl chloromethyl radical 2B1C2v
597 NH2Cl chloramine 1A'Cs
598 CH3F+ methyl fluoride cation   
599 CD3F methylfluoride-d3 1A1C3v
600 CH3F Methyl fluoride 1A1C3v
601 CD3Cl methyl chloride d3 1A1C3v
602 CH3Cl Methyl chloride 1A1C3v
603 CH3Cl+ Methyl chloride cation   
604 SiH3F monofluorosilane 1A1C3v
605 SiH3Cl chlorosilane 1A1C1
606 CH3Br methyl bromide 1A1C3v
607 GeH3F monofluorogermane   
608 GeH3Cl monochlorogermane   
609 SiH3Br bromosilane 1A1C3v
610 NH3Cl+ protonated monochloroammonia   
611 CH3ClH+ methyl chloride, protonated   
612 NH4Cl Ammonium chloride   
613 LiNe+ Lithium Neon cation   
614 Ne2 Neon diatomic 1ΣgD∞h
615 Ne2+ Neon diatomic cation 2ΣuD∞h
616 Ar2 Argon diatomic 1SgD∞h
617 Ar2+ Argon diatomic cation 2ΣuD∞h
618 Li3 Lithium trimer 2B2C2v
619 Li3+ Lithium trimer cation 1A1'D3h
620 C3 carbon trimer 1ΣgD∞h
621 C3 carbon trimer 1A1C2v
622 SiC2 Silicon dicarbide   
623 C3H3 cyclopropenyl radical 2A'Cs
624 C3H4 cyclopropene 1A1C2v
625 CH2CCH2 allene 1A1D2d
626 CH3CCH propyne 1A'C3v
627 C3H5 Allyl radical 2A2C2v
628 C3H5 Allyl radical 2A"Cs
629 C3H5+ Allyl cation 1A1C2v
630 CH3CHCH 1-propenyl radical 2A'Cs
631 C3H6 Cyclopropane 1A1'D3h
632 CH2CHCH3 Propene 1A'Cs
633 C3H7 n-Propyl radical 2A"C1
634 C3H7+ cyclopropane, protonated   
635 CH3CHCH3 Isopropyl radical 2AC2
636 CH3CHCH3+ Isopropyl cation 1AC2
637 C3H8 Propane 1A1C2v
638 Si3H8 trisilane   
639 LiCN lithium cyanide 1ΣC*V LiCN
640 LiCN lithium cyanide 1A'Cs
641 LiCN lithium cyanide 1ΣC*V LiNC
642 NaCN Sodium Cyanide 1ΣC∞v
643 NaCN Sodium Cyanide 1ACs
644 NaCN Sodium Cyanide 1ΣC∞v
645 KCN Potassium cyanide 1ΣC∞v
646 KCN Potassium cyanide 1ΣC∞v
647 KCN Potassium cyanide 1A'Cs
648 ZnCN Zinc monocyanide 2ΣC∞v
649 ZnNC Zinc isocyanide 2ΣC∞v
650 AlCN Aluminum monocyanide   
651 AlNC Aluminum isocyanide   
652 CN2 3H-Diazirin-3-ylidene 1A1C2v
653 CNN Diazocarbene   
654 NCN Cyanoimidogen 3ΣgD∞h
655 NCN Cyanoimidogen 1ΣgD∞h
656 N3 azide radical 2ΠgD∞h
657 N3+ azide cation 3ΣgD∞h
658 N3+ azide cation 3ΣC∞v
659 HCCN cyanomethylene 3A"Cs
660 HCCN cyanomethylene 3ΣC∞v
661 HCCN cyanomethylene   
662 HN3 hydrogen azide 1A'Cs
663 HN3+ Hydrazoic acid cation   
664 HNCNH diiminomethane 1AC2
665 NH2CN cyanamide 1A1C2v
666 HNNNH+ 1,2-Triazadienium   
667 NH2NN+ hydrazoic acid, protonated   
668 CH3CN Acetonitrile 1A1C3v
669 CH3CN- acetonitrile anion 2EC3v
670 CH3CN- acetonitrile anion 2A'Cs
671 CH3CN+ Acetonitrile cation 2A"Cs
672 CHNCH2 2H-Azirine   
673 CHNHCH 1H-Azirine   
674 H2CCNH Ethenimine   
675 H2CNCH methyleneaminomethylene   
676 HCCNH2 Ethynamine   
677 HCNCH2+ 2H-Azirine cation   
678 HNCNH2+ diiminomethane, protonated 1A'Cs
679 NCNH3+ Cyanamide, protonated 1A1C3v
680 NH2CNH+ cyanamide, cn protonated   
681 NH3CN+ cyanamide, amine protonated   
682 CH2CHNH vinylazine 2A"CS cis
683 CH2CHNH vinylazine 2A"CS trans
684 CH3CHN methylmethaniminyl radical 2A'Cs
685 CH3CHNH ethanimine 1A'CS NH down
686 C2H5NH+ Protonated Aziridine 1A1C2v
687 C2H6N+ aziridine, protonated 1A1C2v
688 NH2CH2NH2 diaminomethane 1A1C2v
689 CH3CH2NH2 Ethylamine   
690 CH3PHCH3 dimethylphosphine 1A'Cs
691 (CH3)2NH2+ dimethylammonium cation 1A1C2v
692 CH3CH2NH3+ ethylamine, protonated 1A'Cs
693 Li2O dilithium oxide 1ΣgD∞h
694 Li2O+ dilithium oxide cation 2ΠD∞h
695 Li2S dilithium sulfide 1ΣGD∞h
696 Li2S dilithium sulfide 1A1C2v
697 Na2O disodium monoxide 1ΣgLinear
698 Na2O disodium monoxide 1A1C2v
699 Na2S Sodium sulfide   
700 Na2S Sodium sulfide   
701 LiO2 Lithium dioxide   
702 NaO2 Sodium superoxide   
703 CCO Dicarbon monoxide 3ΣC∞v
704 CCO Dicarbon monoxide 1ΠC∞v
705 NCO isocyanato radical 2ΠC∞v
706 N2O Nitrous oxide 1ΣC∞v
707 N2O- Nitrous oxide anion 2A'Cs
708 NNS Nitrogen sulfide 1ΣC∞v
709 PPO Phosphorus oxide phosphide 1ΣC∞v
710 CO2 Carbon dioxide 1ΣgD∞h
711 CO2+ Carbon dioxide cation 2ΠC∞v
712 OCS Carbonyl sulfide 1ΣC∞v
713 CS2 Carbon disulfide 1ΣgD∞h
714 CS2- Carbon disulfide anion 2A1C2v
715 TiO2 Titanium dioxide 1A1C2v
716 SiS2 Silicon disulfide 1ΣGD∞h
717 GeO2 Germanium dioxide 1ΣgD∞h
718 OCSe Carbonyl selenide 1ΣC∞v
719 SCSe Carbon sulfide selenide   
720 GeS2 Germanium disulfide 1ΣGD∞h
721 CSe2 Carbon diselenide 1A1D∞h
722 NO2 Nitrogen dioxide 2A1C2v
723 NO2+ Nitrogen dioxide cation 1ΣGD∞h
724 NSO sulfinyl amidogen   
725 SNO Nitrogen oxide sulfide   
726 AsO2 Aresenic dioxide 2A1C2v
727 O3 Ozone 1A1Cs
728 SO2 Sulfur dioxide 1A1C2v
729 SSO Disulfur monoxide 1A'Cs
730 S3 Sulfur trimer 1A1C2v
731 S3 Sulfur trimer   
732 S3- Sulfur trimer anion 2B1C2v
733 S3+ Sulfur trimer cation 2B2C2v
734 SeO2 Selenium dioxide 1A1C2v
735 SeO2+ Selenium dioxide cation 2A1C2v
736 HCCO ketenyl radical 2ΠC∞v
737 HCCO ketenyl radical 2A"Cs
738 HCNO fulminic acid 1ΣC∞v
739 HCNO fulminic acid 1A'Cs
740 HNCS Isothiocyanic acid   
741 HSCN thiocyanic acid 1A'Cs
742 HNNO+ Nitrous oxide, N-protonated 1A'Cs
743 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
744 HCOO formate neutral radical 2A'Cs
745 HOCO Hydrocarboxyl radical 1A'cis
746 HOCO Hydrocarboxyl radical 1A'trans
747 O3H+ protonated ozone 1A'Cs
748 O3H+ protonated ozone   
749 SO2H+ protonated sulfur dioxide 1A'Cs
750 C2H2O Oxirene 1A1C2v
751 CH2CO Ketene 1A1C2v
752 CH2CS Thioketene   
753 Be(OH)2 Beryllium hydroxide   
754 Be(OH)2 Beryllium hydroxide   
755 Mg(OH)2 Magnesium dihydroxide 1AC2
756 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
757 NH2NO Nitrosamide 1AC1
758 H2COO Dioxymethyl radical 2A'Cs
759 H2COO+ dioxymethyl cation 2A'Cs
760 HCOOH Formic acid 1A'Cs
761 HCOOH Formic acid   
762 H2O3 Hydrogen trioxide 1AC2
763 HSSSH trisulfane 1AC2
764 HSSSH trisulfane 1A'Cs
765 NaOCH3 Sodium methoxide 1A1C3v
766 CH2BOH hydroxy(methylene)borane 1A'Cs
767 BH3CO Borane carbonyl 1A1C3v
768 CH3BO Borane, methyloxo- 1A1C3v
769 CH2COH+ ketene, protonated   
770 CH2NOH formaldoxime 1A'Cs
771 CH3NO nitrosomethane 1A'Cs
772 CHONH2 formamide 1A'Planar
773 CHONH2 formamide 1ANon-Planar
774 CNOH3 1,2-oxaziridine 1AC1
775 HOCHNH hydroxymethylimine 1A'CS H all up
776 HOCHNH hydroxymethylimine 1A'CS OH down
777 HOCHNH hydroxymethylimine 1A'CS CH up
778 CHSNH2 thioformamide   
779 NHCHSH Methanimidothioic acid   
780 C2H4O Ethylene oxide 1A1C2v
781 C2H4O+ ethylene oxide cation   
782 CH3CHO Acetaldehyde 1A'Cs
783 CH3CHO+ acetaldehyde cation   
784 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
785 C2H4S Thiirane 1A1C2v
786 CH2CHSH Ethenethiol   
787 CH3CHS Thioacetaldehyde 1A'C1
788 H2CONH2+ protonated formamide 1A'Cs
789 NH2CHOH+ Formamide, O-protonated   
790 CH2(OH)2 methanediol 1AC2
791 CH3SSH Hydrogen methyl disulfide   
792 HSCH2SH Methanedithiol   
793 C2H4OH+ ethylene oxide, protonated 1A'Cs
794 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
795 CH2CH2OH 2-hydroxy ethyl radical 2AC1
796 CH3CH2O Ethoxy radical 2A'Cs
797 CH3CHOH 1-hydroxy-ethyl radical 2AC1
798 CH3CHOH+ acetaldehyde, protonated 1A'Cs
799 CH3OCH2 methoxymethyl radical 2AC1
800 NH2CH2OH aminomethanol   
801 CH3CH2OH Ethanol 1A'Cs
802 CH3OCH3 Dimethyl ether 1A1C2v
803 CH3CH2SH ethanethiol 1A'Cs
804 CH3CH2SH ethanethiol 1AC1
805 CH3SCH3 Dimethyl sulfide 1A1C2v
806 CH3SCH3+ dimethyl sulfide cation   
807 CH3SeCH3 dimethylselenide 1A1C2v
808 CuF2 Copper difluoride 2ΠgD∞h
809 CNF iso cyanogen fluoride 1ΣC∞v
810 BrCN Cyanogen bromide 1ΣC∞v
811 ICN Cyanogen iodide 1ΣC∞v
812 FBO Boron monofluoride monoxide   
813 BeF2 Beryllium fluoride 1ΣgD∞h
814 MgF2 Magnesium fluoride 1ΣgD∞h
815 BeCl2 Beryllium chloride 1ΣgD∞h
816 CaCl2 Calcium Chloride 1ΣgD∞h
817 BeBr2 Beryllium bromide   
818 CaBr2 Calcium dibromide   
819 FCO Carbonyl fluoride 2A'Cs
820 FCO+ Carbonyl fluoride cation 1ΣC∞v
821 ClCO carbonyl monochloride 2A'Cs
822 BF2 Boron difluoride radical 2A1C2v
823 FNO Nitrosyl fluoride 1A'Cs
824 ClNO Nitrosyl chloride 1A'Cs
825 FNS Thionitrosyl fluoride 1A'Cs
826 FSN Thiazyl fluoride 1A'Cs
827 OPCl Phosphorus oxychloride   
828 CF2 Difluoromethylene 1A1D∞h
829 CFCl chlorofluoromethylene 1A'Cs
830 SiF2 Silicon difluoride 1A1C2v
831 SiF2 Silicon difluoride 3B1C2v
832 SiF2+ Silicon difluoride cation 2A1C2v
833 GeF2 Germanium difluoride 1A1C2v
834 GeCl2 Germanium dichloride 1A1C2v
835 CBr2 dibromomethylene 1A1C2v
836 CBr2 dibromomethylene 3B1C2v
837 FOO+ Fluorine dioxide cation   
838 OClO Chlorine dioxide 2B1D∞h
839 OClO- Chlorine dioxide anion 1A'Cs
840 ClSO Sulfur chloride oxide 2A"Cs
841 BrOO Bromine dioxide   
842 OBrO Bromine dioxide radical 2B1C2v
843 PF2 Phosphorus difluoride   
844 PF2+ Phosphorus difluoride cation   
845 FClO chlorosyl fluoride 1A'Cs
846 ClOF Chlorine hypofluorite 1A'Cs
847 SF2 sulfur difluoride 1A1C2v
848 SF2- sulfur difluoride anion 2A'Cs
849 SF2- sulfur difluoride anion 2ΠD∞h
850 SCl2 Sulfur dichloride 1A1C2v
851 SeF2 Selenium difluoride   
852 SeCl2 Selenium Dichloride   
853 SBr2 Sulfur dibromide   
854 SeBr2 Selenium dibromide   
855 F3- trifluoride anion 1ΣgD∞h
856 Cl3- trichloride anion 1ΣgD∞h
857 Br3- tribromide anion   
858 SFCl Sulfur chloride fluoride   
859 HCCF Fluoroacetylene 1ΣC∞v
860 HCCCl Chloroacetylene 1ΣC∞v
861 HCCBr bromoacetylene 1ΣC∞v
862 HFCO+ formyl fluoride cation 2A'Cs
863 CHCl2 dichloromethyl radical 2B1C2v
864 CHCl2 dichloromethyl radical 2A'Cs
865 CHF2 difluoromethyl radical 2ACs
866 CHF2+ difluoromethyl cation   
867 CHFCl Chlorofluoromethyl radical   
868 CHFCl+ Chlorofluoromethyl cation   
869 CHCl2+ dichloromethyl cation   
870 CHBr2 dibromomethyl radical   
871 NHF2 difluoramine   
872 NHCl2 dichloroamine   
873 CH2F2 Methane, difluoro- 1A1C2v
874 SiH2F2 difluorosilane   
875 CH2Cl2 Methylene chloride 1A1C2v
876 CH2BrF Methane, bromofluoro- 1A'Cs
877 CH2BrCl Methane, bromochloro- 1A'Cs
878 CH2FI fluoroiodomethane   
879 CH2Br2 dibromomethane 1A1C2v
880 CH2I2 Diiodomethane   
881 SiH2Cl2 dichlorosilane 1A1C2v
882 CH3MgBr Methyl Magnesium Bromide   
883 CH2CHF Ethene, fluoro- 1A'Cs
884 CH2FOH fluoromethanol   
885 CH3OCl methyl hypochlorite 1A'Cs
886 CH2CH2Cl 2-chloroethyl radical 2A'Cs
887 CHClCH3 1-chloroethyl radical 2AC1
888 C2H5Br Ethyl bromide 1A'Cs
889 C2H5I Ethyl iodide   
890 KrF2 Krypton difluoride 1ΣGD∞h
891 B4H10 Tetraborane(10) 1A1C2v
892 C4 Carbon tetramer 3ΣgD∞h
893 C4 Carbon tetramer   
894 C4H2 Diacetylene 1ΣgD∞h
895 C4H2+ diacetlyene cation 2ΠgD∞h
896 C4H4 cyclobutadiene 1AgD2h
897 C4H4 Tetrahedrane   
898 C4H6 1-Methylcyclopropene 1AC1
899 CH2CHCHCH2 1,3-Butadiene 1AC2
900 CHCCH2CH3 1-Butyne 1A'Cs
901 CH3CHCHCH2 methylallyl radical 2A"Cs
902 C4H8 methylcyclopropane 1A'Cs
903 CH2CHCH2CH3 1-Butene 1AC1
904 CH3CH2CH2CH3 Butane 1AgAnti
905 CH3CH2CH2CH3 Butane 1AGauche
906 Li3N trilithium nitride 1A'D3h
907 Li3N trilithium nitride 1A1C3v
908 C2N2 Cyanogen 1ΣgD∞h
909 As4 Arsenic tetramer 1A1Td
910 HCCCN+ Cyanoacetylene cation 2ΠC∞v
911 H2CNCN cyanamide, methylene   
912 HNCCNH Ethenediimine   
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 CH5N3 Guanidine 1AC1
920 C4H6 Bicyclo[1.1.0]butane 1A1C2v
921 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
922 H2NCHCHNH2 diaminoethylene   
923 CH6N3+ guanidinium 1A1'D3h
924 CH6N3+ guanidinium 1A1D3
925 CH7N3 triaminomethane   
926 C4H8 cyclobutane 1A1D2d
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 K2O2 dipotassium dioxide   
933 C3O Tricarbon monoxide 1ΣC∞v
934 ONNO NO dimer 1Agtrans C2H
935 ONNO NO dimer 1A1cis C2V
936 S2N2 Disulfur dinitride 1AGD2h
937 CS3-- Carbonotrithioate   
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 HSO3 Hydroxysulfonyl radical 2AC1
948 NH2NO2 nitramide 1A'Cs
949 C3H2O Propadienal   
950 C3H2O Propadienal   
951 C2H2O2 Ethanedial 1AgC2h
952 H2CO3 Carbonic acid 1A1C2v
953 H2NO3+ Nitric Acid, Protonated 1A1C2v
954 H2SO3 Sulfurous acid 1A'Cs
955 C2H3NO Nitrosoethylene   
956 CH3NCO methylisocyante   
957 HOCH2CN cyanomethanol   
958 CH3NO2 Methane, nitro- 1A'Cs
959 NH2COOH Carbamic acid 1A'Cs
960 NH2COOH Carbamic acid 1AC1
961 H3AlO3 Aluminum hydroxide   
962 H3CO3+ carbonic acid, protonated 1A'C3h
963 CH2CHCHO Acrolein 1A'Cs
964 CH2CHCHO Acrolein   
965 NH2CONH2 Urea 1AC2
966 NH2CONH2 Urea 1A'Cs
967 NH2CONH2 Urea 1A1C2v
968 NH2COOH2+ Carbamic acid, O-protonated 1AC1
969 NH3COOH+ protonated Carbamic acid 1A'Cs
970 CH3COCH2 Acetonyl radical 2A"Cs
971 CH2C(OH)NH2 1-amino vinyl alchohol   
972 CH3C(OH)=NH Ethaninidic acid   
973 CH3CHNOH Acetaldoxime 1A'CS cis
974 HCONHCH3 N-methylformamide 1A'CS cis
975 HCONHCH3 N-methylformamide 1A'CS trans
976 CH3CSNH2 Ethanethioamide   
977 CH5N2O+ urea, N-protonated 1A'Cs
978 H2NCOHNH2+ urea, protonated 1A'Cs
979 C2H5OO ethylperoxy radical 2A'Cs
980 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
981 C3H5OH Cyclopropanol 1AC1
982 C3H6O 2-Propen-1-ol 1AC1
983 C3H6O Acetone enol 1A'Cs
984 C3H6O Oxetane 1A1C2v
985 C3H6O Oxetane 1A'Cs
986 CH3CH2CHO Propanal 1A'Cs
987 CH3COCH3 Acetone 1A1C2v
988 CH3COCH3- acetone anion 2A'Cs
989 CH3CSCH3 Thioacetone 1A1C2v
990 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
991 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
992 C3H7OH 1-Propanol   
993 CH3OC2H5 Ethane, methoxy- 1A'Cs
994 Li2F2 Lithium fluoride dimer   
995 FNO2 Nitryl fluoride 1A1C2v
996 FONO Nitrosyl hypofluorite 1A'CS cis
997 ClONO chlorine nitrite 1A'CS cis
998 CF2O Carbonic difluoride 1A1C2v
999 CF2O+ Carbonic difluoride cation   
1000 Cl2CS Thiophosgene 1A1C2v
1001 BF3 Borane, trifluoro- 1A'D3h
1002 BF3+ boron trifluoride cation 2B2C2v
1003 BF3+ boron trifluoride cation   
1004 AlF3 Aluminum trifluoride 1A1'D3h
1005 BClF2 Chlorodifluoroborane   
1006 ScF3 Scandium trifluoride 1A1'D3h
1007 BCl3 Borane, trichloro- 1A1'D3h
1008 BCl3+ Boron Trichloride cation   
1009 GaF3 Gallium trifluoride 1A1'D3h
1010 GaCl3 Gallium trichloride 1A1'D3h
1011 BBr3 Boron tribromide 1A1'D3h
1012 CF3- Trifluoromethyl anion 1A1C3v
1013 CF3+ Trifluoromethyl cation 1A1'D3h
1014 CF2Cl difluorochloromethyl radical   
1015 SiF3 Silicon trifluoride radical 2A1C3v
1016 SiF3+ Silicon trifluoride cation 1A1'D3h
1017 CFCl2 dichlorofluoromethyl radical   
1018 CBr3 tribromomethyl radical   
1019 FOOF Perfluoroperoxide 1AC2
1020 ClO2F Chloryl fluoride 1A'Cs
1021 F2SO Thionyl Fluoride 1A'Cs
1022 ClOOCl Dichlorine dioxide 1AC2
1023 SSCl2 Thiothionyl chloride   
1024 NF3 Nitrogen trifluoride 1A1C3v
1025 NCl3 nitrogen trichloride 1A1C3v
1026 AsCl3 Arsenous trichloride 1A1C3v
1027 NBr3 Nitrogen Tribromide 1A1C3v
1028 PBr3 Phosphorus tribromide 1A1C3v
1029 NI3 Nitrogen triiodide   
1030 PI3 Phosphorus triiodide   
1031 SF3 Sulfur trifluoride 2A'Cs
1032 ClF3 Chlorine trifluoride 1A1'D3h
1033 ClF3 Chlorine trifluoride 1A1C2v
1034 HClO3 Chloric Acid 1A'Cs
1035 HClO3 Chloric Acid 1AC1
1036 CHF3 Methane, trifluoro- 1A1C3v
1037 SiHF3 trifluorosilane   
1038 CDCl3 trichloromethane-d 1A1C3v
1039 CHCl3 Chloroform 1A1C3v
1040 CHBrF2 Methane, bromodifluoro- 1A'Cs
1041 CHFClBr fluorochlorobromomethane 1AC1
1042 CHBrCl2 Methane, bromodichloro- 1A'Cs
1043 CHBr2F dibromofluoromethane   
1044 NF3H+ protonated nitrogen trifluoride 1A1C3v
1045 AsF3H+ Arsenic trifluoride, protonated   
1046 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1047 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1048 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1049 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1050 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1051 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1052 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1053 C2H4F2 1,2-difluoroethane 1AgC2H anti
1054 C2H4F2 1,2-difluoroethane 1AC2 gauche
1055 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1056 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1057 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1058 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1059 CH2BrCH2Cl 1-bromo-2-chloroethane   
1060 CH2BrCH2Cl 1-bromo-2-chloroethane   
1061 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1062 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1063 CH2CHCH2F Allyl Fluoride   
1064 CH2CHCH2F Allyl Fluoride   
1065 CH3CHCHF trans-1-Fluoro-1-propene   
1066 CH2FCH2OH 2-fluoroethanol   
1067 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1068 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1069 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1070 CH2FCH2CH3 1-Fluoropropane   
1071 CH3CHFCH3 2-Fluoropropane 1A'Cs
1072 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1073 CH3CH2CH2Br n-propyl bromide 1A'Cs
1074 CH3CHBrCH3 i-propyl bromide 1A'Cs
1075 B5H9 pentaborane9   
1076 C5H4 pentatetraene   
1077 C5H5 cyclopentadienyl radical 2B1C2v
1078 C5H6 Propellane 1A1D3h
1079 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1080 C5H8 1-pentyne 1A'Cs
1081 C5H8 Bicyclo[1.1.1]pentane   
1082 C5H8 Ethenylcyclopropane 1A'Cs
1083 CH2CHCH2CH2CH3 1-pentene 1AC1
1084 CH2N4 1H-Tetrazole 1A'Cs
1085 C3H3N2 imidazolyl radical 2B1C2v
1086 C3H3N2- imidizolyl anion 1A1C2v
1087 C4H4N pyrrolide radical 2A2C2v
1088 C4H4N- pyrrolide anion 1A1C2v
1089 C3H4N2 1H-Imidazole 1A'Cs
1090 C3H4N2 2H-Imidazole 1A1C2v
1091 C3H4N2 4H-Imidazole 1A'Cs
1092 C4H5N Pyrrole 1A1C2v
1093 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1094 C4H6N+ pyrrole, beta-protonated 1A'Cs
1095 C4H6N+ pyrrole, protonated 1A1C2v
1096 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1097 CH3CH2CH2CN Butanenitrile 1A'Cs
1098 NH(C2H5)2 diethylamine 1A'Cs
1099 NC4H12+ tetramethyl ammonium cation 1A1Td
1100 C3O2 Carbon suboxide 1ΣGD∞h
1101 B2O3 diboron trioxide   
1102 B2O3 diboron trioxide   
1103 MgCO3 Magnesium Carbonate 1A1C2v
1104 BeCO3 Beryllium Carbonate 1A1C2v
1105 ONONO Nitrosyl nitrite 1A1C2v
1106 HOONO2 peroxy nitric acid 1AC1
1107 HSO4- bisulfate anion 1A'Cs
1108 C3H2O2 Propiolic acid 1A'Cs
1109 CHOCOOH oxo acetic 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 H3PO4 Phosphoric Acid 1AC3
1116 C4H4O Furan 1A1C2
1117 CH3COCCH 3-butyn-2-one 1A'Cs
1118 C4H4Se selenophene   
1119 C3H4O2 Methyl glyoxal 1A'Cs
1120 HOCHCCHOH allenediol 1AC2
1121 C2H4O3 1,2,3-trioxolane 1A'Cs
1122 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1123 CH3OCH2CN Methoxyacetonitrile 1AC1
1124 CH3SO2NH2 methanesulfonamide 1A'Cs
1125 CH2CHOCHCH2 Vinyl ether 1AC1
1126 CH2CHSCHCH2 Divinyl sulfide   
1127 CH3CH2COOH Propanoic Acid 1A'Cs
1128 HCOOC2H5 Ethyl formate 1A'Cs
1129 C2H6O2S Dimethyl sulfone 1A1C2v
1130 C4H8S Thiophene, tetrahydro- 1AC1
1131 C4H10O 1-Butanol 1A'Cs
1132 C4H10O Ethoxy ethane 1A1C2v
1133 C4H10O Methyl propyl ether 1AC1
1134 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1135 C4H9SH 1-Butanethiol   
1136 ClONO2 Chlorine nitrate 1A'Cs
1137 BrONO2 Bromine nitrate 1A'Cs
1138 SO2F2 Sulfuryl fluoride 1A1C2v
1139 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1140 CF2Cl2 difluorodichloromethane 1A1C2v
1141 TiF4 Titanium tetrafluoride 1A1Td
1142 CF3Br Bromotrifluoromethane 1A1C3v
1143 GeF4 Germanium tetrafluoride 1A1Td
1144 CCl4 Carbon tetrachloride 1A1Td
1145 CBrCl2F bromodichlorofluoromethane   
1146 CBrCl3 Methane, bromotrichloro- 1A1C3v
1147 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1148 GeCl4 Germanium Tetrachloride 1A1Td
1149 CBr2ClF dibromochlorofluoromethane   
1150 CBr2Cl2 dibromodichloromethane 1A1C2v
1151 CCl3I trichloroiodomethane   
1152 CFBr3 fluorotribromomethane 1A1C3v
1153 CBr3Cl tribromochloromethane 1A1C3v
1154 CBr4 Carbon tetrabromide 1A1Td
1155 SiBr4 Silicon tetrabromide 1A1Td
1156 GeBr4 Germanium tetrabromide   
1157 ClOF3 Chlorine trifluoride oxide 1A'Cs
1158 SF4 Sulfur tetrafluoride 1A1C2v
1159 SeF4 Selenium tetrafluoride   
1160 SCl4 Sulfur tetrachloride   
1161 HClO4 perchloric acid 1ACs
1162 CF3OH trifluoromethanol 1A'Cs
1163 CH2ClCCCl 1,3-dichloropropyne   
1164 CHCl2CCH 3,3-dichloropropyne   
1165 CHCl2CHO dichloroacetaldehyde 1AC1
1166 CHCl2CHO dichloroacetaldehyde   
1167 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1168 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1169 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1170 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1171 SiCl3CH3 methyltrichlorosilane 1A1C3v
1172 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1173 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1174 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1175 CH2FCH2CH2F 1,3-difluoropropane   
1176 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1177 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1178 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1179 C2H2N2O Furazan   
1180 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1181 NH3BF3 Amminetrifluoroboron 1A1C3v
1182 C6H2 hexatriyne 1ΣgD∞h
1183 C6H5- phenyl anion 1A1C2v
1184 C6H6 Prismane   
1185 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1186 C6H6 Benzene 1A1gD6h
1187 C6H6 Benzvalene 1A1C2v
1188 C6H6 Dewar Benzene   
1189 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1190 C6H6 Trimethylenecycopropane 1A'D3h
1191 C6H7+ benzene, protonated 1A1C2v
1192 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1193 C6H10 1,5-Hexadiene 1AgC2
1194 C6H10 3-Hexyne 1A1C2v
1195 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1196 C6H12 (E)-2-Hexene 1AC1
1197 C6H12 (E)-hex-3-ene 1AGCi
1198 C6H12 (Z)-hex-2-ene 1AC1
1199 C6H12 (Z)-hex-3-ene 1AC2
1200 C6H12 2,3-dimethylbut-1-ene 1A'C2
1201 C6H12 hex-1-ene 1A'Cs
1202 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1203 C4H2N2 Fumaronitrile 1AgC2h
1204 C5H6N+ Pyridinium 1A1C2v
1205 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1206 Na2CO3 Sodium Carbonate 1A1C2v
1207 MgSO4 Magnesium Sulfate 1A1C2v
1208 N2O4 Dinitrogen tetroxide 1AgD2d
1209 C3H2O3 vinylene carbonate   
1210 C2H2O4 Oxalic Acid 1AgC2h
1211 C2H4N2S2 Ethanedithioamide 1AGC2h
1212 C2H4CO3 Ethylene carbonate 1A1C2v
1213 C2H4CO3 Ethylene carbonate 1AC2
1214 C2H4O4 Formic acid dimer 1AGC2h
1215 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1216 C5H6O 2H-Pyran   
1217 C5H6O 2-methylfuran 1A'Cs
1218 C5H6O 3-Methylfuran 1A'Cs
1219 C5H6O Pentadienal   
1220 C4H6O2 γ–Butyrolactone 1AC1
1221 C4H6O2 Crotonic Acid 1A'Cs
1222 C3H6O3 1,3,5-Trioxane 1A1C1
1223 C3H6S3 1,3,5-Trithiane 1A1C3v
1224 C4H7NO Ethoxyacetonitrile 1A'Cs
1225 C3H7ONO Propyl nitrite 1AC1
1226 C5H8O Cyclopentanone 1AC2
1227 C5H8O Methyl cyclopropyl ketone 1A'Cs
1228 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1229 C4H8O2 Ethyl acetate 1A'Cs
1230 C5H10O 2-methylbutyraldehyde 1AC1
1231 C5H10O 3-Pentanone 1A1C2v
1232 C4F2 difluorobutadiyne   
1233 ClCOClCO Oxalyl chloride 1AGC2h
1234 B2Cl4 Diboron tetrachloride 1A1D2
1235 C2ClF3 Ethene, chlorotrifluoro-   
1236 CF2CCl2 difluorodichloroethylene 1A1C2v
1237 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1238 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1239 C2Br4 tetrabromoethene   
1240 CF3OF Trifluoromethylhypofluorite 1A'Cs
1241 SiF5- silicon pentafluoride anion   
1242 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1243 PF5 Phosphorus pentafluoride 1A1'D3h
1244 SF5 Sulfur pentafluoride 2A1C4v
1245 SF5+ pentafluoro sulfur cation 1A1'D3h
1246 IF5 pentafluoroiodine   
1247 CF3CHO trifluoroacetaldehyde 1A'Cs
1248 CCl3CHO trichloroacetaldehyde 1A'Cs
1249 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1250 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1251 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1252 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1253 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1254 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1255 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1256 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1257 CF3COOH trifluoroacetic acid 1A'Cs
1258 C4H3ClO Furan, 2-chloro 1A'Cs
1259 C4H3ClO Furan,3-chloro 1A'Cs
1260 C4H8O2 Butanoic acid 1AC1
1261 C7H7 cycloheptatrienyl radical 2A2C2v
1262 C7H7+ cycloheptatrienyl cation 1A1'D7h
1263 C7H14 cycloheptane 1AC2
1264 CH(CN)3 tricyanomethane   
1265 HN=C=C(CN)2 Dicyanoketenimine   
1266 C6H15N triethylamine 1AC3
1267 C5H4O2 furfural 1A'OCCO cis
1268 C5H4O2 furfural 1A'OCCO trans
1269 C6H6O 2,5-Cyclohexadienone 1A1C2v
1270 HO2CCHNH2CH2OH Serine 1AC1
1271 C5H8O2 Acetylacetone 1AC2
1272 C7H10 Norbornene   
1273 C6H12O Oxepane   
1274 C3H7OC3H7 di-n-propyl ether 1A1C2v
1275 C3H7OC3H7 di-n-propyl ether 1AC2
1276 F2CCCF2 tetrafluoroallene   
1277 CF3COO- trifluoro acetate anion 1A'Cs
1278 CF3COF trifluoroacetyl fluoride 1A'Cs
1279 PF6 Hexafluorophosphate neutral 2B2C2v
1280 PF6- Hexafluorophosphate ion 1A1GOh
1281 SF6 Sulfur Hexafluoride 1A1GOh
1282 SeF6 Selenium hexafluoride 1A1GOh
1283 SF5Cl sulfur chloropentafluoride 1A1C4v
1284 CF3CHF2 pentafluoroethane 1A'Cs
1285 C8H6 Calicene 1A1C2v
1286 C8H6 benzocyclobutadiene 1A1C2v
1287 C8H6 Pentalene 1AgC2h
1288 C8H8 cubane 1A1GOh
1289 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1290 C8H16 cyclooctane 1A1D4d
1291 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1292 C6H12N2 Triethylenediamine 1A1D3
1293 S4N4 Tetrasulfur tetranitride   
1294 C6H5CHO benzaldehyde 1A'Cs
1295 C5H9NO2 Proline 1AC1
1296 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1297 C4F4 tetrafluorcyclobutadiene 1AGC2h
1298 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1299 CF3CF2Cl pentafluorochloroethane 1A'Cs
1300 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1301 C2Cl6 hexachloroethane 1A1gD3d
1302 C6H4F2 1,4-difluorobenzene 1AgD2h
1303 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1304 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1305 C6H4Cl2 1,4-dichlorobenzene   
1306 C6H5NO nitrosobenzene 1A'Cs
1307 C9H8 Indene 1A'Cs
1308 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1309 C9H12 n-propyl benzene 1A'Cs
1310 C9H20 Nonane 1A1C2v
1311 C(CN)4 tetracyanomethane 1A1Td
1312 C5H4N4 purine 1ACs
1313 C3H3N3O3 cyanuric acid 1A1'D3h
1314 CH3COC6H5 acetophenone 1AC1
1315 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1316 C3F6 hexafluoropropene   
1317 C6H3F3 Benzene trifluoride 123 1A1C2v
1318 C8H18O 1-Octanol   
1319 C10H8 Azulene 1A1C2v
1320 C10H8 naphthalene 1AgD2h
1321 C10H10 bullvalene   
1322 C6N4 Tetracyanoethylene 1AGD2h
1323 C10H22 Decane 1AGC2h
1324 C4F6 perfluorobutadiene 1AgC2h
1325 C4F6 perfluorobutadiene 1AC2
1326 B12H12-- Dodecahydrododecaborate(2-)   
1327 C12H8 biphenylene 1AgD2h
1328 C12H10 Heptalene 1AC2
1329 C6H12O6 Inositol 1A1GD3d
1330 S2F10 disulphur decafluoride   
1331 C13H10 Fluorene   
1332 C14H14 Bibenzyl 1AC2
1333 C12H10N2 azobenzene 1AGC2h
1334 C6H5COC6H5 benzophenone 1AC2
1335 C16H10 Pyrene 1AgD2h
1336 C19H16 Triphenylmethane 1AC3
1337 C24H12 Coronene 1A1GD6h
1338 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 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 ND2 Amidogen-d2 nd2  
72 NH2- amino anion nh2-  
73 PH2 Phosphino radical ph2  
74 PH2- Phosphino anion ph2-  
75 PH2+ Phosphino cation ph2+  
76 AsH2 Arsenic dihydride ash2  
77 ND3 Ammonia-d3 nd3  
78 SbH3 Stibine sbh3  
79 O- Oxygen atom anion o-  
80 Cr Chromium atom cr  
81 Te Tellurium atom te  
82 Te+ Tellurium atom cation te+  
83 DO Hydroxyl-d od  
84 DS Mercapto-d ds  
85 TeH Telluryl radical teh  
86 D2O Deuterium oxide d2o  
87 D2S Hydrogen sulfide-d2 d2s  
88 H2Te Hydrogen Telluride h2te  
89 Mn Manganese atom mn  
90 I Iodine atom iodine  
91 I- Iodine atom anion iodine-  
92 I+ Iodine atom cation iodine+  
93 DF Hydrofluoric acid-d df  
94 DCl Hydrochloric acid-d dcl  
95 HI Hydrogen iodide hi  
96 H2F+ dihydrogen fluoride cation h2f+  
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 Cu2 Copper diatomic cu2  
110 Be2- Beryllium diatomic anion be2-  
111 Be2+ Beryllium diatomic cation be2+  
112 Mg2- magnesium diatomic anion mg2-  
113 Mg2+ magnesium diatomic cation mg2+  
114 B2- Boron diatomic anion b2-  
115 Al2 Aluminum diatomic al2  
116 Al2- aluminum diatomic anion al2-  
117 Al2+ aluminum diatomic cation al2+  
118 BC- boron monocarbide anion bc-  
119 BC+ boron monocarbide cation bc+  
120 C2- carbon diatomic anion c2-  
121 SiC- silicon monocarbide anion sic-  
122 SiC+ silicon monocarbide cation sic+  
123 Si2 Silicon diatomic si2  
124 Si2- silcon diatomic anion si2-  
125 Si2+ silcon diatomic cation si2+  
126 C2H+ Ethynyl cation c2h+  
127 ZnCH2 Zinc methylene znch2  
128 CCH2 vinylidene vinylidene  
129 CuCH3 monomethyl copper cuch3  
130 ZnCH3 Zinc monomethyl znch3  
131 CH3CH methylmethylene ch3ch  
132 CH2SiH2 silaethylene ch2sih2  
133 C2H5+ Ethyl cation c2h5+  
134 CH3SiH3 methyl silane ch3sih3  
135 LiN+ Lithium Nitride cation lin+  
136 BeN- Beryllium mononitride anion ben-  
137 BN- boron nitride anion bn-  
138 AlN- aluminum mononitride anion aln-  
139 AlN+ aluminum mononitride cation aln+  
140 BN+ boron nitride cation bn+  
141 AlN Aluminum nitride aln  
142 CN+ Cyano cation cn+  
143 CP Carbon monophosphide cp  
144 CP- carbon monophosphide anion cp-  
145 CP+ carbon monophosphide cation cp+  
146 SiN Silicon nitride sin  
147 SiN- silicon mononitride anion sin-  
148 SiN+ silicon mononitride cation sin+  
149 SiP- Silicon monophosphide anion sip-  
150 SiP+ Silicon monophosphide cation sip+  
151 TiN Titanium mononitride tin  
152 PN- phosphorus nitride anion pn-  
153 PN+ phosphorus nitride cation pn+  
154 P2- phosphorus diatomic anion p2-  
155 P2+ phosphorus diatomic cation p2+  
156 SbN Antimony nitride sbn  
157 As2 Arsenic diatomic as2  
158 HNB hydrogen nitrogen boron hnb  
159 HNC hydrogen isocyanide hnc  
160 HCN- Hydrogen cyanide anion hcn-  
161 HCP Phosphaethyne hcp  
162 NNH Dinitrogen monohydride nnh  
163 HPO Hydrogen phosphorus oxide hpo  
164 HPO+ Hydrogen phosphorus oxide cation hpo+  
165 CNH2+ N-protonated hydrogen isocyanide cnh2+  
166 H2CN+ hydrocyanonium cation h2cn+  
167 HCNH+ N-protonated HCN hcnh+  
168 P2H4 Diphosphine p2h4  
169 CH3PH2 Methyl phosphine ch3ph2  
170 CH3NH3+ protonated methylamine ch3nh3+  
171 LiO- lithium oxide anion lio-  
172 LiO+ lithium oxide cation lio+  
173 NaO- sodium oxide anion nao-  
174 NaO+ sodium oxide cation nao+  
175 CuO Copper Monoxide cuo  
176 BeO- Beryllium monoxide anion beo-  
177 BeS beryllium sulfide bes  
178 MgO magnesium oxide mgo  
179 MgO- magnesium oxide anion mgo-  
180 MgO+ magnesium oxide cation mgo+  
181 MgS magnesium sulfide mgs  
182 MgS- magnesium sulfide anion mgs-  
183 MgS+ magnesium sulfide cation mgs+  
184 ZnO zinc monoxide zno  
185 ZnS Zinc sulfide zns  
186 BeS- Beryllium monosulfide anion bes-  
187 BeS+ Beryllium monosulfide cation bes+  
188 BO- boron monoxide anion bo-  
189 AlO Aluminum monoxide alo  
190 AlO- Aluminum monoxide anion alo-  
191 AlO+ aluminum monoxide cation alo+  
192 BS boron sulfide bs  
193 BS- boron monosulfide anion bs-  
194 BS+ boron monosulfide cation bs+  
195 AlS Aluminum sulfide als  
196 AlS- aluminum monosulfide anion als-  
197 AlS+ aluminum monosulfide cation als+  
198 BO+ boron monoxide cation bo+  
199 CS carbon monosulfide cs  
200 CS- carbon monosulfide anion cs-  
201 CS+ carbon monosulfide cation cs+  
202 SiO- silicon monoxide anion sio-  
203 SiO+ silicon monoxide cation sio+  
204 SiS- silicon monosulfide anion sis-  
205 SiS+ silicon monosulfide cation sis+  
206 CSe- Carbon monoselenide anion cse-  
207 CSe+ Carbon monoselenide cation cse+  
208 NS+ nitrogen sulfide cation ns+  
209 PO- phosphorus monoxide anion po-  
210 PO+ phosphorus monoxide cation po+  
211 PS- phosphorus monosulfide anion ps-  
212 PS+ phosphorus monosulfide cation ps+  
213 AsO Arsenic monoxide aso  
214 SO- sulfur monoxide anion so-  
215 S2- sulfur diatomic anion s2-  
216 S2+ sulfur diatomic cation s2+  
217 SeO- selenium monoxide anion seo-  
218 SeO+ selenium monoxide cation seo+  
219 SeS Selenium monosulfide ses  
220 SeS- selenium monosulfide anion ses-  
221 SeS+ selenium monosulfide cation ses+  
222 TeO Tellurium monoxide teo  
223 Se2- selenium diatomic anion se2-  
224 Se2+ selenium diatomic cation se2+  
225 Te2 Tellurium diatomic te2  
226 NaOH sodium hydroxide naoh  
227 MgOH magnesium hydroxide mgoh  
228 CaOH Calcium monohydroxide caoh  
229 HCS Thioformyl radical hcs  
230 HCS- Thioformyl anion hcs-  
231 HCS+ Thioformyl cation hcs+  
232 HNO- Nitrosyl hydride anion hno-  
233 HNS Sulfur imide hns  
234 HO2- Hydroperoxy anion ho2-  
235 CH3O Methoxy radical ch3o  
236 CH3S thiomethoxy ch3s  
237 CH3SeH Methane selenol ch3seh  
238 H2ONH3 Water Ammonia Dimer h2onh3  
239 LiCl- lithium chloride anion licl-  
240 LiCl+ lithium chloride cation licl+  
241 NaF- sodium fluoride anion naf-  
242 KF Potassium Fluoride kf  
243 NaCl- sodium chloride anion nacl-  
244 NaCl+ sodium chloride cation nacl+  
245 KCl Potassium Chloride kcl  
246 CuF Copper monofluoride cuf  
247 LiBr- lithium bromide anion libr-  
248 LiBr+ lithium bromide cation libr+  
249 CuCl Copper monochloride cucl  
250 NaBr Sodium Bromide nabr  
251 NaBr- sodium bromide anion nabr-  
252 NaBr+ sodium bromide cation nabr+  
253 KBr Potassium Bromide kbr  
254 KI Potassium Iodide ki  
255 LiF- lithium fluoride anion lif-  
256 BeF Beryllium monofluoride bef  
257 BeF+ Beryllium monofluoride cation bef+  
258 BeCl beryllium monochloride becl  
259 MgF Magnesium monofluoride mgf  
260 MgF- magnesium fluoride anion mgf-  
261 CaF Calcium monofluoride caf  
262 MgCl magnesium monochloride mgcl  
263 MgCl- magnesium monochloride anion mgcl-  
264 MgCl+ magnesium monochloride cation mgcl+  
265 CaCl calcium monochloride cacl  
266 ZnF- Zinc monofluoride anion znf-  
267 ZnF+ Zinc monofluoride cation znf+  
268 ZnCl Zinc monochloride zncl  
269 BeCl- beryllium monochloride anion becl-  
270 BeCl+ beryllium monochloride cation becl+  
271 BF- Boron monofluoride anion bf-  
272 BF+ Boron monofluoride cation bf+  
273 AlF- Aluminum monofluoride anion alf-  
274 AlF+ Aluminum monofluoride cation alf+  
275 BCl boron monochloride bcl  
276 BCl- boron monochloride anion bcl-  
277 BCl+ boron monochloride cation bcl+  
278 AlCl- aluminum monochloride anion alcl-  
279 AlCl+ aluminum monochloride cation alcl+  
280 AlI Aluminum monoiodide ali  
281 CF- carbon monofluoride anion cf-  
282 CF+ carbon monofluoride cation cf+  
283 CCl carbon monochloride ccl  
284 CCl- carbon monochloride anion ccl-  
285 CCl+ carbon monochloride cation ccl+  
286 SiCl- silicon monochloride anion sicl-  
287 SiCl+ silicon monochloride cation sicl+  
288 NF nitrogen fluoride nf  
289 NF- nitrogen monofluorine anion nf-  
290 NF+ nitrogen monofluoirde cation nf+  
291 NCl- nitrogen monochloride anion ncl-  
292 NCl+ nitrogen monochloride cation ncl+  
293 PF phosphorus monofluoride pf  
294 PF- phosphorus monofluoride anion pf-  
295 PF+ phosphorus monofluoride cation pf+  
296 PCl phosphorus chloride pcl  
297 PCl- phosphorus monochloride anion pcl-  
298 PCl+ phosphorus monochloride cation pcl+  
299 SbF Antimony monofluoride sbf  
300 SbCl Antimony monochloride sbcl  
301 FO- flourine oxide anion fo-  
302 FO+ fluorine monoxide cation fo+  
303 ClO- chlorine monoxide anion clo-  
304 SF- sulfur monofluoride anion sf-  
305 SCl- sulfur monochloride anion scl-  
306 IO Iodine monoxide io  
307 ClF- clorine monofluoride anion clf-  
308 BrF- bromine fluoride anion brf-  
309 BrF+ bromine fluoride cation brf+  
310 BrCl- bromine chloride anion brcl-  
311 BrCl+ bromine chloride cation brcl+  
312 I2 Iodine diatomic i2  
313 DOCl Hypochlorous acid-d docl  
314 HOI Hypoiodous acid hoi  
315 FHF Hydrogen difluoride fhf  
316 NH2F monofluoroamine nh2f  
317 H2F2 Hydrogen fluoride dimer h2f2  
318 CH3I methyl iodide ch3i  
319 SiH3I Silyl Iodide sih3i  
320 C3+ carbon trimer cation c3+  
321 C3H3 Propargyl radical propargyl  
322 C3H3- Propargyl anion c3h3-  
323 C3H3+ cyclopropenyl cation cpr+  
324 C3H3+ Propargyl cation c3h3+  
325 Zn(CH3)2 dimethyl zinc dmz  
326 SiH2(CH3)2 dimethylsilane dms  
327 CuCN Copper cyanide cucn  
328 N3- azide anion n3-  
329 HCNN diazomethyl radical hcnn  
330 CH2N2 diazirine ch2n2  
331 CH2NN diazomethane ch2nn  
332 CH3NC methyl isocyanide ch3nc  
333 NHCHNH2 aminomethanimine cn2h4  
334 C2H5N Aziridine c2h5n  
335 CH2CHNH2 aminoethene aminoethene  
336 CH2NCH3 N-methylmethanimine nmm  
337 NH2BHNH2 diaminoborane nh2bhnh2  
338 CH3NHCH3 Dimethylamine ch3nhch3  
339 NH2CH2NH3+ diaminoethane, protonated pdam  
340 CNO- fulminate cno-  
341 NCO- cyanate nco-  
342 SCN thiocyanato radical scn  
343 SCN- thiocyanide anion scn-  
344 BO2 Boron dioxide bo2  
345 BO2- Boron dioxide anion bo2-  
346 BO2+ Boron dioxide cation bo2+  
347 N2O+ Nitrous oxide cation n2o+  
348 CO2- Carbon dioxide anion co2-  
349 OCS+ Carbonyl sulfide cation cos+  
350 SiO2 silicon dioxide sio2  
351 CS2+ Carbon disulfide cation cs2+  
352 SCTe Carbon sulfide Telluride scte  
353 NO2- Nitrogen dioxide anion no2-  
354 PO2 Phosphorus dioxide po2  
355 PO2- Phosphorus dioxide anion po2-  
356 PO2+ Phosphorus dioxide cation po2+  
357 O3- Ozone anion o3-  
358 O3+ Ozone cation o3+  
359 SO2- Sulfur dioxide anion so2-  
360 SO2+ Sulfur dioxide cation so2+  
361 TeO2 Tellurium Dioxide teo2  
362 CS2H+ Carbon disulfide, protonated cs2h+  
363 HNCO Isocyanic acid hnco  
364 HOCN cyanic acid hocn  
365 HCO2- formate anion hco2-  
366 HNNO nitrosoazane hnno  
367 HOCO+ Hydrocarboxyl cation hoco+  
368 HNO2 Nitrous acid hno2  
369 HNO2+ nitrous acid cation hno2+  
370 CH2CO+ Ketene cation ch2co+  
371 HCCOH ethynol hccoh  
372 CH2O2 Dioxirane diox  
373 CH2CHO Vinyloxy radical ch2cho  
374 CH3CO Acetyl radical ch3co  
375 CH3CO- Acetyl anion ch3co-  
376 CH3CO+ acetyl cation ch3co+  
377 CH2OOH CH2OOH radical ch2ooh  
378 CH3OO methylperoxy radical ch3oo  
379 CH3OO- methylperoxy anion ch3oo-  
380 CH3OO+ methylperoxy cation ch3oo+  
381 CH2CHOH ethenol ch2choh  
382 NH3CHO+ Formamide, N-Protonated nh3cho+  
383 CH3OOH Methyl peroxide ch3ooh  
384 H2OH2CO water formaldehyde dimer h2oh2co  
385 CH3OHH2O methanol water dimer ch3ohh2o  
386 H2OCH3OH water methanol dimer h2och3oh  
387 ZnF2 Zinc difluoride znf2  
388 FCN Cyanogen fluoride fcn  
389 ClCN chlorocyanogen clcn  
390 MgCl2 Magnesium dichloride mgcl2  
391 ZnCl2 Zinc dichloride zncl2  
392 CaF2 Calcium difluoride caf2  
393 BrNO Nitrosyl bromide brno  
394 INO Nitrosyl iodide ino  
395 CF2- Difluoromethylene anion cf2-  
396 CF2+ Difluoromethylene cation cf2+  
397 CCl2 dichloromethylene ccl2  
398 CCl2- dichloromethylene anion ccl2-  
399 CCl2+ dichloromethylene cation ccl2+  
400 SiCl2 Dichlorosilylene sicl2  
401 FOO Dioxygen monofluoride radical foo  
402 ClOO chloroperoxy radical cloo  
403 ClOO+ chloroperoxy cation cloo+  
404 OClO+ Chlorine dioxide cation oclo+  
405 ClS2 Sulfur chloride cls2  
406 NF2 Difluoroamino radical nf2  
407 NF2+ Difluoroamino cation nf2+  
408 F2O Difluorine monoxide f2o  
409 SF2+ sulfur difluoride cation sf2+  
410 Cl2O Dichlorine monoxide cl2o  
411 BrOCl Bromine hypochlorite brocl  
412 BrOBr Bromine oxide brobr  
413 I3- triiodide i3-  
414 HCCF+ fluoroacetylene cation hccf+  
415 HFCO formyl fluoride hfco  
416 COHCl Formyl chloride cohcl  
417 COHBr Formyl bromide cohbr  
418 BHF2 Difluoroborane bhf2  
419 BHCl2 Borane, dichloro- bhcl2  
420 HOClO Chlorous acid hoclo  
421 CH2FCl fluorochloromethane ch2fcl  
422 CH2ClI chloroiodomethane ch2cli  
423 CH2BrI bromoiodomethane ch2bri  
424 CH2CHF+ fluoroethene cation ch2chf+  
425 C2H3Cl Ethene, chloro- ch2chcl  
426 C2H3Br vinyl bromide c2h3br  
427 C2H3I Vinyl iodide c2h3i  
428 C2H5F fluoroethane c2h5f  
429 CH3CH2Cl Ethyl chloride c2h5cl  
430 CH3SiFH2 fluoromethylsilane ch3sifh2  
431 XeF2 Xenon difluoride xef2  
432 C4+ Carbon tetramer cation c4+  
433 C2H3CCH 1-Buten-3-yne c2h3cch  
434 H2CCCCH2 Butatriene h2cccch2  
435 C4H6 Cyclobutene c822355  
436 C4H6 Methylenecyclopropane c6142730  
437 CH2CCHCH3 1,2-Butadiene butad12  
438 CH3CCCH3 2-Butyne c503173  
439 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
440 CH3CHCHCH3 2-Butene, (E)- bute2e  
441 CH3CHCHCH3 2-Butene, (Z)- bute2z  
442 B(CH3)3 trimethylborane bme3  
443 Al(CH3)3 trimethyl aluminum tma  
444 C(CH3)3 Tert-butyl radical tbutyl  
445 CH2CH(CH3)2 Isobutyl radical isobutyl  
446 CH3CHCH2CH3 2-Butyl radical butyl2  
447 CH3CH(CH3)CH3 Isobutane isobutane  
448 SiH(CH3)3 trimethylsilane trimsi  
449 C2N2+ Cyanogen cation c2n2+  
450 P4 Phosphorus tetramer p4  
451 HCCCN Cyanoacetylene hcccn  
452 C3H3N acrylonitrile ch2chcn  
453 C3H7N Cyclopropylamine cpram  
454 C3H7N Azetidine azet  
455 C2H8N2 Ethylenediamine ethdiam  
456 CH3NHNHCH3 dimethyl hydrazine dmh  
457 CH3CH(NH2)CH3 2-Propanamine pram2  
458 N(CH3)3 Trimethylamine trimeam  
459 As(CH3)3 trimethyl arsine tmas  
460 Li2O2 dilithium dioxide li2o2  
461 B2O2 Diboron dioxide b2o2  
462 CO3-- carbonate co3--  
463 NO3 Nitrogen trioxide no3  
464 SO3- Sulfur trioxide anion so3-  
465 SO3+ Sulfur trioxide cation so3+  
466 TeO3 Tellurium trioxide teo3  
467 HCO3- bicarbonate anion hco3-  
468 C2H2CO cyclopropenone c2h2co  
469 HCCCHO 2-propynal hcccho  
470 C2H2O2+ Ethanedial cation c2h2o2+  
471 H2CS3 thiocarbonic acid h2cs3  
472 CH3COO- acetate anion ch3coo-  
473 CH3ONO Methyl nitrite ch3ono  
474 H3BO3 Boric acid h3bo3  
475 C3H4O 2-Propyn-1-ol c107197  
476 C3H4O allenol c9000071  
477 C3H4O Cyclopropanone cpone  
478 C3H4O Methylketene c6004440  
479 NH2CONH2+ Urea cation urea+  
480 NH2CSNH2 Thiourea thiourea  
481 C2H4O2 1,3-dioxetane c2h4o2  
482 CH3COOH Acetic acid ch3cooh  
483 CH3OCHO methyl formate ch3ocho  
484 CHOCH2OH hydroxy acetaldehyde haa  
485 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
486 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
487 HCOOHH2O Formic acid water dimer hcoohh2o  
488 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
489 CH3CONH2 Acetamide acetamide  
490 C3H6O Propylene oxide prox  
491 C3H6S Thietane thietane  
492 C3H6S Thiirane, methyl- methiirane  
493 C2H6O2 1,2-Ethanediol ethdiol  
494 CH3OOCH3 dimethylperoxide dmp  
495 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
496 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
497 CH3COHCH3+ acetone, protonated acetoneh+  
498 CH3CHOHCH3 Isopropyl alcohol isoproh  
499 C3H7SH 1-Propanethiol prsh  
500 CH3CHSHCH3 2-Propanethiol isoprsh  
501 CH3SCH2CH3 Ethane, (methylthio)- etsme  
502 H2OCH3OCH3 water dimethylether dimer h2och3och3  
503 Na2F2 Sodium Fluoride Dimer na2f2  
504 Na2Cl2 Disodium dichloride na2cl2  
505 C2F2 difluoroacetylene c2f2  
506 C2Cl2 dichloroacetylene c2cl2  
507 C2Cl2+ dichloroacetylene cation c2cl2+  
508 ClNO2 Nitryl chloride clno2  
509 BrONO Bromine nitrite brono  
510 N2F2 (Z)-Difluorodiazene n2f2_z  
511 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
512 COFCl Carbonic chloride fluoride cofcl  
513 CCl2O Phosgene cl2co  
514 COBr2 Carbonic dibromide cobr2  
515 BF3- Borane, trifluoro- anion bf3-  
516 AlF2Cl Aluminum chloride difluoride alclf2  
517 AlFCl2 Aluminum dichloride fluoride alcl2f  
518 AlCl3 Aluminum trichloride alcl3  
519 AlBr3 Aluminum Bromide albr3  
520 ClO3 Chlorine trioxide clo3  
521 ClO3- chlorate anion clo3-  
522 BrO3- Bromate anion bro3-  
523 CF3 Trifluoromethyl radical cf3  
524 CCl3 Trichloromethyl radical ccl3  
525 CCl3- Trichloromethyl anion ccl3-  
526 CCl3+ Trichloromethyl cation ccl3+  
527 SiCl3 trichlorosilyl radical sicl3  
528 SiCl3+ trichlorosilyl cation sicl3+  
529 FSSF Difluorodisulfane fssf  
530 S2F2 Thio-thionyl fluoride s2f2  
531 SOCl2 thionyl chloride socl2  
532 SeOCl2 selenium oxychloride seocl2  
533 NF3- Nitrogen trifluoride anion nf3-  
534 NF3+ Nitrogen trifluoride cation nf3+  
535 PF3 Phosphorus trifluoride pf3  
536 AsF3 Arsenic trifluoride asf3  
537 PCl3 Phosphorus trichloride pcl3  
538 SbF3 Antimony Trifluoride sbf3  
539 SbCl3 Antimony Trichloride sbcl3  
540 AsBr3 Arsenic tribromide asbr3  
541 ClSSCl Disulfur dichloride s2cl2  
542 BrF3 Bromine trifluoride brf3  
543 IF3 iodone trifluoride if3  
544 CHF2Cl difluorochloromethane chf2cl  
545 CHFCl2 fluorodichloromethane chfcl2  
546 SiHCl3 Trichlorosilane sihcl3  
547 CHF2I difluoroiodomethane chf2i  
548 CHFClI fluorochloroiodomethane chfcli  
549 CHCl2I dichloroiodomethane chcl2i  
550 CHClBr2 Methane, dibromochloro- chclbr2  
551 CHBr3 bromoform chbr3  
552 CHI3 Iodoform chi3  
553 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
554 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
555 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
556 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
557 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
558 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
559 C2H2Br2 1,1-dibromoethene c2h2br2  
560 CH2FCHO Fluoroacetaldehyde ch2fcho  
561 CH3COF Acetyl fluoride ch3cof  
562 CH3COCl Acetyl Chloride ch3cocl  
563 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
564 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
565 CH2CFCH3 2-fluoropropene 2fpro  
566 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
567 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
568 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
569 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
570 C3H9O+ trimethyl oxonium cation c3h9o+  
571 C5H5- cylopentadienyl anion c5h5-  
572 C5H6 1,3-Cyclopentadiene c542927  
573 C5H6 1-Buten-3-yne, 2-methyl- c78808  
574 C5H6 3-Penten-1-yne, (E)- c2004695  
575 C5H6 3-Penten-1-yne, (Z)- c1574409  
576 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
577 C5H6 Cyclopropylacetylene c6746947  
578 C5H7 1,3-pentadienyl radical pdyl  
579 C5H7 cyclopentenyl radical cpyl  
580 C5H8 1,2-Butadiene, 3-methyl- c598254  
581 C5H8 1,2-Pentadiene c591957  
582 C5H8 1,3-Butadiene, 2-methyl- c78795  
583 C5H8 1,3-Pentadiene, (E)- c2004708  
584 C5H8 1,4-Pentadiene c591935  
585 C5H8 2,3-Pentadiene c591968  
586 C5H8 Cyclobutane, methylene- c1120565  
587 C5H8 Cyclopentene c142290  
588 CH3CCCH2CH3 2-Pentyne 2pentyne  
589 C5H10 1-Butene, 2-methyl- c563462  
590 C5H10 2-Butene, 2-methyl- c513359  
591 C5H10 2-Pentene, (E)- c646048  
592 C5H10 2-Pentene, (Z)- c627203  
593 C5H10 Cyclopentane c287923  
594 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
595 C5H11 2-Methylbut-2-yl radical c4348350  
596 C5H12 Butane, 2-methyl- buta2  
597 C5H12 Pentane pentane  
598 C5H12 Propane, 2,2-dimethyl- neopentane  
599 Si(CH3)4 tetramethylsilane tms  
600 N2O3 Dinitrogen trioxide n2o3  
601 C3H2N2 Malononitrile c3h2n2  
602 C2H3N3 1H-1,2,4-Triazole c288880  
603 C3H4N2 1H-Pyrazole 1hpyraz  
604 C4H5N (E)-2-Butenenitrile c627269  
605 C4H5N (Z)-2-Butenenitrile c1190767  
606 C4H5N 2H-pyrrole pyrrole2  
607 C4H5N 3H-pyrrole pyrrole3  
608 C4H5N Cyclopropanecarbonitrile c5500210  
609 CH2CHCH2CN Allylcyanide ch2chch2cn  
610 C3H6N2 3-Aminopropionitrile c151188  
611 C5H8 Bicyclo[2.1.0]pentane c185944  
612 C5H8 Spiropentane c157404  
613 C4H9N Cyclobutylamine cbam  
614 C4H9N Pyrrolidine pyrrolidine  
615 C3H10N2 1,2-Diaminopropane diampr12  
616 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
617 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
618 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
619 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
620 C3O2+ Carbon suboxide cation c3o2+  
621 CaCO3 Calcium Carbonate caco3  
622 PO4--- phosphate po4---  
623 SO4-- sulfate so4--  
624 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
625 H2SO4 Sulfuric acid h2so4  
626 CH3C(O)OO acetyl peroxy radical ch3coo2  
627 CH3NO3 Methyl nitrate ch3no3  
628 C4H4O+ Furan cation furan+  
629 C4H4S Thiophene furans  
630 C3H4O2 β–Propiolactone beta  
631 C3H4O2 2-Propenoic acid propenoic2  
632 C3H4O2 propanedial propanedial  
633 C3H4O2 propenalol propenalol  
634 C2H4O3 trioxolane124 triox  
635 HOCH2COOH Hydroxyacetic acid hac  
636 CH2CHCONH2 Acrylamide c79061  
637 CH5N3S Hydrazinecarbothioamide c79196  
638 H2NCH2COOH Glycine glycine  
639 C4H6O cis-2-butenal butenal2c  
640 C4H6O Cyclobutanone cbutone  
641 C4H6O Furan, 2,3-dihydro- furan23h  
642 C4H6O Furan, 2,5-dihydro- furan25h  
643 CHOCHCHCH3 2-Butenal butenal2  
644 C4H6S Thiophene, 2,3-dihydro- thiop23h  
645 C4H6S Thiophene, 2,5-dihydro- thiop25h  
646 C2H6N2O Urea, methyl- c598505  
647 C3H6O2 1,3-Dioxolane dioxolane  
648 CH3COOCH3 methyl acetate aame  
649 CH3SSSCH3 dimethyl trisulfide c2h6s3  
650 C3H7NO dimethylformamide dmf  
651 C3H7NO Propanamide propanam  
652 C2H3OC2H5 Ethene, ethoxy- c109922  
653 C4H8O Cyclobutanol c2919235  
654 C4H8O Furan, tetrahydro- thf  
655 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
656 CH3COCH2CH3 2-Butanone buta2one  
657 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
658 CHOCH2CH2CH3 Butanal butanal  
659 C3H8O2 1,3-Propanediol c504632  
660 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
661 C3H8O2 Methane, dimethoxy- c109875  
662 C3H8O2 Propylene glycol c57556  
663 C3H8S2 1,3-Propanedithiol c109808  
664 C4H10O 1-Propanol, 2-methyl- c78831  
665 C4H10O 2-Butanol, (.+/-.)- butanol2  
666 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
667 C4H10O Propane, 2-methoxy- c598538  
668 C4H10O+ 1-Butanol cation butanol1+  
669 C2H5SC2H5 Diethyl sulfide etset  
670 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
671 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
672 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
673 FNO3 Fluorine nitrate fno3  
674 TiCl4 Titanium tetrachloride ticl4  
675 ClO4- perchlorate anion clo4-  
676 BF4- tetrafluoroboron anion bf4-  
677 ClFO3 Perchloryl fluoride clfo3  
678 SO2Cl2 Sulfuryl chloride so2cl2  
679 F3NO Nitrogen trifluoride oxide f3no  
680 F3PO Phosphoryl fluoride pf3o  
681 Cl3PO Phosphoryl chloride pcl3o  
682 CF4 Carbon tetrafluoride cf4  
683 SiF4 Silicon tetrafluoride sif4  
684 CFCl3 Trichloromonofluoromethane cfcl3  
685 CCl4+ Carbon tetrachloride cation ccl4+  
686 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
687 SiCl4 Silane, tetrachloro- sicl4  
688 CF3I trifluoroiodomethane cf3i  
689 CFClBrI fluorochlorobromoiodomethane cfclbri  
690 CF2I2 difluorodiiodomethane cf2i2  
691 CCl2I2 dichlorodiiodomethane ccl2i2  
692 CBr3I tribromoiododmethane cbr3i  
693 CI4 tetraiodomethane ci4  
694 SiI4 silicon tetraiodide sii4  
695 C2HF3 Trifluoroethylene c2hf3  
696 C2HF3+ Trifluoroethylene cation c2hf3+  
697 CHClCCl2 Trichloroethylene chclccl2  
698 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
699 HSO3F Fluorosulfonic acid hso3f  
700 CHClCCHCl 1,3-dichloroallene chclcchcl  
701 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
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 XeF4 Xenon tetrafluoride xef4  
725 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
726 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
727 C6H4 Benzyne benzyne  
728 C6H5 phenyl phenyl  
729 C6H6 2,4-Hexadiyne hexadiyne  
730 C6H6 3,4-Dimethylenecyclobutene cb34m  
731 C6H6+ Benzene cation c6h6+  
732 C6H8 (E)-hexa-1,3,5-triene c821078  
733 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
734 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
735 C6H8 1,3-Cyclohexadiene cyhexadiene13  
736 C6H8 1,4-Cyclohexadiene cyhexadiene14  
737 C6H8 3-Methylenecyclopentene c930267  
738 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
739 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
740 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
741 C6H10 1,3-Hexadiene, (E)- hexdi13e  
742 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
743 C6H10 1,4-Hexadiene, (E)- hexdi14t  
744 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
745 C6H10 1-Butyne, 3,3-dimethyl- c917920  
746 C6H10 1-Hexyne hexyne1  
747 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
748 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
749 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
750 C6H10 2-Hexyne c764352  
751 C6H10 cyclohexene cyclohexene  
752 C6H10 Cyclopentene, 1-methyl- c693890  
753 C6H10 Cyclopentene, 3-methyl- c1120623  
754 C6H10 Cyclopentene, 4-methyl- c1759815  
755 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
756 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
757 C6H12 (E)-3-methylpent-2-ene c616126  
758 C6H12 (Z)-3-methylpent-2-ene c922623  
759 C6H12 2,3-dimethyl-but-2-ene tmeet  
760 C6H12 3-methylenepentane c760214  
761 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
762 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
763 C6H12 Cyclohexane cyclohexane  
764 C6H12 Cyclopentane, methyl- c96377  
765 C6H12 Ethylcyclobutane c4806615  
766 C6H14 Butane, 2,2-dimethyl- buta22  
767 C6H14 Butane, 2,3-dimethyl- buta23  
768 C6H14 Hexane hexane  
769 C6H14 Pentane, 2-methyl- penta2  
770 C6H14 Pentane, 3-methyl- penta3  
771 C4N2 2-Butynedinitrile c4n2  
772 C2H2N4 sym-tetrazine ttz  
773 C3H3N3 1,3,5-Triazine triazine135  
774 CH3N5 5-Aminotetrazole c4418615  
775 C4H4N2 1,3-Diazine diazine13  
776 C4H4N2 Pyrazine pyrazine  
777 C4H4N2 Pyridazine pyridazine  
778 C4H4N2 Succinonitrile c110612  
779 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
780 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
781 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
782 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
783 C5H5N E-2,4-pentadienenitrile bdcn  
784 C5H5N Pyridine pyridine  
785 B3N3H6 borazine borazine  
786 C6H6 Fulvene fulvene  
787 C4H6N2 1H-Imidazole, 2-methyl- c693981  
788 C5H7N (E)-2-Pentenenitrile c26294984  
789 C5H7N (E)-3-Pentenenitrile c16529661  
790 C5H7N (Z)-2-Pentenenitrile c25899507  
791 C5H7N 1H-Pyrrole, 1-methyl- c96548  
792 C5H7N Cyclobutanecarbonitrile c4426113  
793 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
794 C5H9N Butanenitrile, 2-methyl- c18936179  
795 C5H9N Pentanenitrile c110598  
796 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
797 C5H11N Cyclopentanamine cypentam  
798 C5H11N Piperidine piper  
799 C4H12N2 1,2-Butanediamine c4426486  
800 C4H12N2 2-Methyl-1,2-propanediamine c811938  
801 Li2CO3 Lithium Carbonate li2co3  
802 C2O4-- oxalate anion c2o4  
803 C2H3NO3 Oxamic acid oxamic  
804 C4H4O2 2(5H)-Furanone furanone  
805 C4H4O2 2-Oxetanone, 4-methylene- c674828  
806 C2H4N2O2 Oxalamide oxalamide  
807 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
808 C3H4S3 1,3-Dithiolane-2-thione c822388  
809 C4H5NO 3-Methylisoxazole isox3m  
810 C4H5NO Isoxazole, 5-methyl- c5765446  
811 C4H5NS 4-Methylthiazole c693958  
812 C5H6S Thiophene, 2-methyl- c554143  
813 C5H6S Thiophene, 3-methyl- c616444  
814 C4H6O2 2,3-Butanedione c431038  
815 C4H6O2 2-Propenoic acid, methyl ester c96333  
816 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
817 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
818 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
819 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
820 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
821 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
822 C4H6OS Vinyl sulfoxide c1115157  
823 CH6N4S Carbonothioic dihydrazide thiacarb  
824 C2H6N2O2 (E)-Azodioxymethane c37765154  
825 C2H6N2O2 Dimethylnitroamine c4164287  
826 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
827 C2H6O3S Sulfurous acid, dimethyl ester c616422  
828 C4H7NO 2-Pyrrolidinone c616455  
829 C4H7NO Methacrylamide c79390  
830 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
831 HCONH2CN2H4 formamide aminomethanimine dimer d13  
832 CH3CH(CH3)ONO Isopropyl nitrite c541424  
833 CH3CH(NH2)COOH Alanine alanine  
834 CH3NHCH2COOH Sarcosine sarcosine  
835 NH2CH2CH2COOH β–alanine betaalanine  
836 NH2COOC2H5 Urethane urethane  
837 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
838 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
839 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
840 NH2CONHC2H5 Urea, ethyl- c625525  
841 C4H8O2 1,3-Dioxane dioxan13  
842 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
843 C4H8O2 1,4-Dioxane dioxan14  
844 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
845 C4H8OS s-Ethyl thioacetate c625605  
846 C3H8O3 1,2,3-Propanetriol glycerin  
847 C3H8O2S (Methylsulfonyl)ethane c594434  
848 C4H9NO Butanamide c541355  
849 C4H9NO Propanamide, 2-methyl- c563837  
850 C5H10O 2-Butanone, 3-methyl- c563804  
851 C5H10O 2H-Pyran, tetrahydro- c142687  
852 C5H10O 2-Pentanone mpk  
853 C5H10O Cyclopentanol c96413  
854 C5H10O Oxetane, 3,3-dimethyl- c6921353  
855 C5H10O Pentanal pal  
856 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
857 C5H10S 3-Ethylthio-1-propene c5296628  
858 C5H10S Cyclopentanethiol c1679078  
859 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
860 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
861 C4H10O2 1,1-Dimethoxyethane c534156  
862 C4H10O2 1,3-Butanediol budiol13  
863 C4H10O2 1,4-Butanediol budiol14  
864 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
865 C4H10OS Diethyl sulfoxide c70291  
866 C4H10S2 1,4-Butanedithiol budisl14  
867 C4H11NO Diethylhydroxylamine c3710847  
868 C5H12O 1-Butanol, 2-methyl- c137326  
869 C5H12O 1-Butanol, 3-methyl- c123513  
870 C5H12O 1-Pentanol pentanol1  
871 C5H12O 2-Butanol, 3-methyl- c598754  
872 C5H12O 2-Pentanol peol2  
873 C5H12O 3-Pentanol pentan3ol  
874 C5H12O Butane, 1-methoxy- meobu  
875 C5H12O Propane, 1-ethoxy- proet  
876 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
877 C5H12S 1-Butanethiol, 2-methyl- c1878188  
878 C5H12S 1-Butanethiol, 3-methyl- c541311  
879 C5H12S 1-Pentanethiol c110667  
880 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
881 C5H12S 2-Butanethiol, 2-methyl- c1679090  
882 C5H12S 2-Butanethiol, 3-methyl- c2084186  
883 C5H12S Butane, 1-(methylthio)- c628295  
884 C5H12S Ethyl propyl sulfide c4110503  
885 C5H12S Propane, 2-(ethylthio)- c5145993  
886 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
887 CF3CN Acetonitrile, trifluoro- cf3cn  
888 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
889 B2F4 Diboron tetrafluoride b2f4  
890 C2F4 Tetrafluoroethylene c2f4  
891 C2F4+ Tetrafluoroethylene cation c2f4+  
892 C2FCl3 fluorotrichloroethene c2fcl3  
893 C2Cl4 Tetrachloroethylene c2cl4  
894 AsF5 Arsenic pentafluoride asf5  
895 PCl5 Phosphorus pentachloride pcl5  
896 SbCl5 Antimony pentachloride sbcl5  
897 BrF5 bromine pentafluoride brf5  
898 ClF5 chlorinepentafluoride clf5  
899 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
900 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
901 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
902 C4H8Cl2 1,4-Dichlorobutane c110565  
903 C4H8Cl2 Butane, 1,2-dichloro- c616217  
904 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
905 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
906 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
907 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
908 C5H11Cl Pentane, 1-chloro- pencl1  
909 C6H5CH2 benzyl radical benzyl  
910 C6H5CH3 toluene toluene  
911 C7H8 cycloheptatriene cht  
912 C7H8 Norbornadiene norbor  
913 C7H8 Quadricyclane qucy  
914 C7H12 Norbornane nor  
915 C7H16 2-methylhexane 2mhex  
916 C7H16 3-methylhexane hex3m  
917 C7H16 heptane heptane  
918 C6H7N 2-Methylpyridine mp  
919 C6H5NH2 aniline aniline  
920 C6H13N 2-Methylpiperidine pip2m  
921 C6H13N cyclohexanamine cham  
922 N2O5 Dinitrogen pentoxide n2o5  
923 C4H2O3 Maleic Anhydride malan  
924 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
925 C6H5O phenoxy radical phenoxy  
926 C5H5NO 2(1H)-Pyridinone c72762006  
927 C5H5NO 2(3H)-Pyridinone c9000048  
928 C5H5NO 2(5H)-Pyridinone c9000037  
929 C5H5NO 2-Pyridinol c109104  
930 C5H5NO 3(2H)-Pyridinone c9000004  
931 C5H5NO 3(4H)-Pyridinone c9000026  
932 C5H5NO 3(6H)-Pyridinone c9000015  
933 C5H5NO 3-Pyridinol c109002  
934 C5H5NO 4(1H)-Pryidinone c9000060  
935 C5H5NO 4(3H)-Pryidinone c9000059  
936 C5H5NO 4-Pyridinol c626642  
937 C6H5OH phenol phenol  
938 C6H6O 2,4-Cyclohexadienone c24599573  
939 C6H5SH Benzenethiol phsh  
940 C4H8O2S Sulfolane sulfolane  
941 CH(C2H3)3 trivinyl methane tvm  
942 C6H10O cyclohexanone chexo  
943 C6H12O hexanal c6h12o  
944 CF3COCl trifluoroacetyl chloride cf3cocl  
945 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
946 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
947 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
948 CCl3CHCl2 pentachloroethane ccl3chcl2  
949 C6H5F Fluorobenzene bzf  
950 C6H5Cl chlorobenzene bzcl  
951 C6H5Br bromobenzene bzbr  
952 C6H5CCH phenylacetylene phac  
953 C6H5CHCH2 Styrene styrene  
954 C8H8 cyclooctatetraene cot  
955 C6H5CH2CH3 Ethylbenzene etbz  
956 CH3C6H4CH3 meta-xylene mxylene  
957 CH3C6H4CH3 paraxylene pxylene  
958 C8H18 Octane c8h18  
959 C6H5CN phenyl cyanide phcn  
960 C4O4-- squarate dianion c4o4--  
961 S8 Octasulfur s8  
962 C6H4O2 parabenzoquinone pbq  
963 C4H4N2O2 Uracil uracil  
964 C6H5OCH3 Anisole anisole  
965 C6H12O2 Methyl pivalate c598981  
966 C6H12O2 Hexanoic acid hexa  
967 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
968 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
969 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
970 C2F6 hexafluoroethane c2f6  
971 IF7 Iodine heptafluoride if7  
972 C6H4F2 metadifluorobenzene mdfb  
973 C6H4F2 orthodifluorobenzene odfb  
974 C8H7N Indole indole  
975 C6H5NO2 Nitrobenzene c6h5no2  
976 C6H5COOH benzoic acid benzo  
977 C10H16 adamantane adamantane  
978 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
979 C3F8 perfluoropropane c3f8  
980 Fe(CO)5 Iron pentacarbonyl ipc  
981 Fe(C5H5)2 ferrocene fecp2  
982 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
983 C12H8 Acenaphthylene acenaph  
984 C12H10 biphenyl biphenyl  
985 C6F6 hexafluorobenzene c6f6  
986 C14H10 Anthracene anth  
987 C14H10 Phenanthrene phenanthrene  
988 C18H12 Tetracene tetracene