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

List of which calculations are completed at M06-2X /cc-pVDZ

Jump to calculations not yet done
count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H2 Hydrogen diatomic 1ΣgD∞h
4 H2- hydrogen diatomic anion 2Σu+D∞h
5 H2+ Hydrogen cation 2Σg+D∞h
6 He Helium atom 1SKh
7 He Helium atom   
8 He+ Helium atom cation 2SKh
9 HeH+ Helium hydride cation 1ΣC∞v
10 He2+ helium diatomic cation 2ΣuD∞h
11 Li Lithium atom 2SKh
12 Li- Lithium atom anion 1SKh
13 Li+ Lithium atom cation 1SKh
14 Na Sodium atom 2SKh
15 Na+ Sodium atom cation 1SKh
16 LiH Lithium Hydride 1ΣC∞v
17 LiH+ lithium hydride cation 2ΣC∞v
18 NaH sodium hydride 1ΣC∞v
19 NaH+ sodium hydride cation 2ΣC∞v
20 Be Beryllium atom 1SKh
21 Be+ Beryllium atom cation 2SKh
22 Mg Magnesium atom 1SKh
23 Mg+ Magnesium atom cation 2SKh
24 BeH beryllium monohydride 2ΣC∞v
25 MgH magnesium monohydride 2ΣC∞v
26 CaH Calcium monohydride 2ΣC∞v
27 CaH+ Calcium monohydride cation 2ΣC∞v
28 TiH Titanium monohydride 4ΦC∞v
29 ZnH+ Zinc, protonated   
30 BeH2 beryllium dihydride 1ΣgD∞h
31 BeH2+ Beryllium dihydride cation 2ΣC∞v
32 BeH2+ Beryllium dihydride cation 2ΣuD∞h
33 BeH2+ Beryllium dihydride cation   
34 MgH2 magnesium dihydride 1ΣgD∞h
35 B Boron atom 2PKh
36 B Boron atom 4PKh
37 B+ Boron atom cation 1SKh
38 Al Aluminum atom 2PKh
39 Al- Aluminum atom anion 3PKh
40 Al+ Aluminum atom cation 1SKh
41 Sc Scandium atom 2DKh
42 Sc+ Scandium cation 3DKh
43 Ga Gallium atom 2P 
44 Ga- Gallium atom anion 3POh
45 Ga+ Gallium atom cation 1S 
46 BH Boron monohydride 1ΣC∞v
47 BH Boron monohydride 3ΠC∞v
48 BH- boron monohydride anion 4ΣC∞v
49 ScH Scandium monohydride 1ΣC∞v
50 ScH+ Scandium monohydride cation 2ΣC∞v
51 GaH Gallium monohydride 1ΣC∞v
52 GaH+ Gallium monohydride cation 2ΣC∞v
53 BH2- boron dihydride anion 3B1C2v
54 BH2- boron dihydride anion 1A1C2v
55 BH2+ Boron dihydride cation 1ΣgD∞h
56 BH3 boron trihydride 1A1'D3h
57 BH3+ boron trihydride cation 2B2C2v
58 BH3+ boron trihydride cation  C2v
59 AlH3 aluminum trihydride 1A1'D3h
60 AlH3- aluminum trihydride anion  C3v
61 ScH3 Scandium trihydride 1A1'D3h
62 ScH3 Scandium trihydride 1A1C3v
63 GaH3 Gallium trihydride 1A1'D3h
64 BH4 borohydride 2B2C2v
65 BH4- borohydride anion 1A1Td
66 C Carbon atom 3P0Kh
67 C Carbon atom 3P1Kh
68 C- Carbon atom anion 2DKh
69 C+ Carbon atom cation 2PKh
70 Si Silicon atom 3PKh
71 Si Silicon atom 1SKh
72 Si- Silicon atom anion 4SKh
73 Si+ Silicon atom cation 2PKh
74 Ge Germanium atom 3PKh
75 Ge- Germanium anion 4SKh
76 Ge+ Germanium cation 2PKh
77 CH Methylidyne 2Π1/2C∞v
78 SiH Silylidyne 2ΠC∞v
79 SiH- silicon monohydride anion 3ΣC∞v
80 SiH+ silicon monohydride cation 1ΣC∞v
81 GeH germylidene 2ΠC∞v
82 GeH+ Germaniun monohyrdide cation 1ΣC∞v
83 CH2 Methylene 3B1C2v
84 CH2 Methylene 3ΣGD∞h
85 CH2 Methylene 1A1C2v
86 CH2- methylene anion 2B1C2v
87 CH2+ methylene cation 2A1C2v
88 CH2+ methylene cation 2ΠD∞h
89 SiH2 silicon dihydride 1A1C2v
90 SiH2 silicon dihydride 3B1C2v
91 GeH2 germylene 1A1C2v
92 GeH2- germylene anion 2B1C2v
93 CH3 Methyl radical 2A1D3h
94 CH3- methyl anion 1A1C3v
95 CH3+ methyl cation 1A1'D3h
96 SiH3 Silyl radical 2A1C3v
97 SiH3+ Silyl cation 1A1'D3h
98 GeH3 Germyl radical 2A1C3v
99 GeH3+ germyl cation 1A1'D3h
100 CD4 methane-d4 1A1Td
101 CH2D2 methane-d2 1A1C2v
102 CH3D methane-d 1A1C3v
103 CH4 Methane 1A1Td
104 CH4- Methane anion 2A1Td
105 CH4- Methane anion 2A1C3v
106 CHD3 methane-d3 1A1C3v
107 SiH2D2 silane-d2   
108 SiH4 Silane 1A1Td
109 GeH4 Germane 1A1Td
110 SiH5+ Silane, protonated   
111 N Nitrogen atom 4SKh
112 N Nitrogen atom 2DKh
113 N+ Nitrogen atom cation 3PKh
114 P Phosphorus atom 4SKh
115 V Vanadium atom 4FKh
116 V+ Vanadium atom cation 5DKh
117 As Arsenic atomic 4SKh
118 As- Arsenic anion 3PKh
119 As+ Arsenic cation 3PKh
120 PH phosphorus monohydride 3Σ-C∞v
121 AsH Arsenic monohydride 3ΣC∞v
122 AsH Arsenic monohydride 1ΣC∞v
123 AsH+ Arsenic monohydride cation 2ΠC∞v
124 NH2 Amino radical 2B1C2v
125 NH2+ Amino cation 3B1C2v
126 NH2+ Amino cation 1A1C2v
127 AsH2+ Arsenic dihydride cation 1A1C2v
128 NH3 Ammonia 1A1C3v
129 NH3- Ammonia anion 2A1C3v
130 NH3+ ammonia cation 2A2"D3h
131 PH3 Phosphine 1A1C3v
132 PH3+ Phosphine cation 2A1C3v
133 AsH3 Arsine 1A1C3v
134 AsH3+ Arsine cation 2A1C3v
135 AsH4+ Arsonium   
136 NH4 Ammonium radical   
137 NH4+ ammonium cation 1A1Td
138 PH4 Phosphoranyl radical   
139 PH4+ phosphonium cation   
140 O Oxygen atom 3SKh
141 O+ Oxygen atom cation 4SKh
142 S Sulfur atom 3PKh
143 S Sulfur atom   
144 S- Sulfur atom anion 2PKh
145 S+ Sulfur atom cation 4SKh
146 Se Selenium atom 3PKh
147 Se- Selenium atom anion 2PKh
148 Se+ Selenium atom cation 4SKh
149 OH Hydroxyl radical 2ΠC∞v
150 OH- hydroxide anion 1ΣC∞v
151 OH+ hydoxyl cation 3ΣC∞v
152 HS Mercapto radical 2ΠC∞v
153 HS- mercapto anion 1ΣC∞v
154 HS+ sulfur monohydride cation 3ΣC∞v
155 CrH Chromium hydride 6ΣC∞v
156 CrH+ Chromium hydride cation 5ΣC∞v
157 HSe Selenium monohydride 2ΠC∞v
158 HSe- selenium monohydride anion 1ΣC∞v
159 HSe+ selenium monohydride cation 3ΣC∞v
160 H2O Water 1A1C2v
161 H2O- water anion 2A1C2v
162 H2O- water anion 2A'Cs
163 H2O+ water cation 2B1C2v
164 HDO Water-d1 1A1C2v
165 H2S Hydrogen sulfide 1A1C2v
166 H2S- Hydrogen sulfide anion 2A'Cs
167 H2S+ Hydrogen sulfide cation 2B1C2v
168 H2Se Hydrogen selenide 1A1C2v
169 H2Se+ Hydrogen selenide cation 2B1C2v
170 H3O+ hydronium cation 1A1C3v
171 H3S+ Sulfonium cation 1A1C3v
172 H3Se+ Hydrogen Selenide, protonated 1A1C3v
173 F Fluorine atom 2PKh
174 F- Fluorine atom anion 1SKh
175 F+ Fluorine atom cation 3SKh
176 F+ Fluorine atom cation 1DKh
177 Cl Chlorine atom 2PKh
178 Cl- Chlorine atom anion 1SKh
179 Cl+ Chlorine atom cation 3PKh
180 Cl+ Chlorine atom cation 1DKh
181 Br Bromine atom 2PKh
182 Br- Bromine atom anion 1SKh
183 Br+ Bromine atom cation 3PKh
184 HF Hydrogen fluoride 1ΣC∞v
185 HF- hydrogen fluoride anion 2ΣC∞v
186 HF+ hydrogen fluoride cation 2ΠC∞v
187 HCl Hydrogen chloride 1ΣC∞v
188 HCl- hydrogen chloride anion 2ΣC∞v
189 HCl+ hydrogen chloride cation 2ΠC∞v
190 HBr hydrogen bromide 1ΣC∞v
191 HBr- hydrogen bromide anion 2ΣC∞v
192 HBr+ hydrogen bromide cation 2ΠC∞v
193 H2Cl+ dihydrogen monochloride cation 1A1C2v
194 H2Br+ protonated hydrogen bromide 2A1C2v
195 Ne Neon atom 1SKh
196 Ne Neon atom   
197 Ne+ Neon atom cation 2PKh
198 Ar Argon atom 1SKh
199 Kr Krypton atom 1SKh
200 Kr+ Krypton cation 2PKh
201 HeLi+ Helium Lithium cation   
202 NeH neon hydrogen 2ΣC∞v
203 ArH+ Argon hydride cation 1ΣC∞v
204 KrH+ Protonated Krypton 1ΣC∞v
205 H2Ar H2 Ar dimer 1ΣC∞v
206 Li2 Lithium diatomic 1ΣgD∞v
207 NaLi lithium sodium 1ΣC∞v
208 Na2 Sodium diatomic 1ΣgD∞h
209 Na2- sodium diatomic anion 2ΣuD∞h
210 Na2+ sodium diatomic cation 2ΣgD∞h
211 LiBe Lithium Beryllium 2ΣC∞v
212 LiMg Lithium magnesium 2ΣC∞v
213 NaBe Sodium Beryllium 2ΣC∞v
214 NaMg Sodium Magnesium 2ΣC∞v
215 Be2 Beryllium diatomic 1ΣgD∞h
216 Be2 Beryllium diatomic 3ΠgD∞h
217 BeMg Beryllium Magnesium 1ΣC∞v
218 Mg2 Magnesium diatomic 1ΣgD∞h
219 Ca2 Calcium diatomic 1ΣGD∞h
220 LiB Lithium boride 3ΠC∞v
221 LiAl Lithium Aluminum   
222 NaAl Sodium aluminum 1ΣC∞v
223 BeB Beryllium monoboride 2ΠC∞v
224 B2 Boron diatomic 3ΣgD∞h
225 B2 Boron diatomic 1ΣgD∞h
226 B2 Boron diatomic 5ΣuD∞h
227 B2+ Boron diatomic cation 2ΠD∞h
228 BAl Boron Aluminum 3ΣC∞v
229 BGa Boron Gallium 3ΣC∞v
230 AlGa Aluminum Gallium 3ΣC∞v
231 AlGa Aluminum Gallium 1ΣC∞v
232 Ga2 Gallium diatomic 3Piu 
233 HBBH Diborane(2) 3ΣGD∞h
234 LiBH4 Lithium borohydride 1A1C3v
235 B2H4 Diborane(4) D2d 1A1D2d
236 HBHHBH Diborane(4) C2V 1A1C2v
237 B2H6 Diborane 1AgD2h
238 B2H6+ Diborane cation   
239 Al2H6 dialane 1AGD2h
240 Ga2H6 digallane 1AGD2h
241 LiC Lithium Carbide 4ΣC∞v
242 BeC Beryllium Carbide 3Σ-C∞v
243 BeC Beryllium Carbide   
244 CaC Calcium monocarbide   
245 BC boron monocarbide 4Σ-C∞v
246 AlC Aluminum carbide 4ΣC∞v
247 BSi Boron silicide 4ΣC∞v
248 BSi Boron silicide 2ΣC∞v
249 C2 Carbon diatomic 1Σg+D∞h
250 C2 Carbon diatomic 3Σg- 
251 C2+ carbon diatomic cation 4ΣgD∞h
252 SiC silicon monocarbide 3ΣC∞v
253 SiC silicon monocarbide 1ΣC∞v
254 GeC Germanium monocarbide 1ΣC∞v
255 GeC Germanium monocarbide   
256 SiGe Silicon Germanium   
257 Ge2 Germanium diatomic 3ΣgD∞h
258 Ge2 Germanium diatomic 1ΣGD∞h
259 C2H Ethynyl radical 2ΣC∞v
260 C2H- Ethynyl anion 1ΣC∞v
261 C2H2 Acetylene 1ΣgD∞h
262 C2H2+ acetylene cation 2ΠuD∞h
263 C2H2+ acetylene cation   
264 CCH2 vinylidene 3B2C2v
265 H2CC- vinylidene anion   
266 HCCH- acetylene anion   
267 HCCH- acetylene anion   
268 Si2H2 disilyne   
269 Si2H2 disilyne   
270 Si2H2 disilyne   
271 Si2H2 disilyne   
272 CH3Li methyl lithium 1A1C3v
273 CH2BH methyleneborane 1A1C2v
274 C2H3 vinyl 2A'Cs
275 C2H3- vinyl anion 1A'Cs
276 C2H3+ vinyl cation 1A1C2V bridging H
277 C2H3+ vinyl cation 1A1C2V HCCH2
278 C2H4 Ethylene 1AgD2h
279 C2H4- Ethylene anion 2AgC2h
280 C2H4+ Ethylene cation 2B3D2
281 Si2H4 Disilene   
282 Si2H4 Disilene   
283 Si2H4 Disilene   
284 CH3BH2 methylborane 1A'Cs
285 C2H5 Ethyl radical 2A'Cs
286 C2H5- Ethyl anion 1A'Cs
287 C2H6 Ethane 1A1gD3d
288 C2H6 Ethane 1A1'D3h
289 C2H6+ ethane cation 2BgC2h
290 C2H6+ ethane cation 2AgCi
291 Si2H6 disilane 1EuD3d
292 GeH3CH3 methyl germane 1A1C3v
293 C2H7+ Ethane, protonated 1AC2
294 LiN Lithium Nitride 3ΣC∞v
295 LiP Lithium monophosphide   
296 LiP Lithium monophosphide   
297 BeN Beryllium mononitride 4ΣC∞v
298 BeN Beryllium mononitride 2ΠC∞v
299 BeN+ Beryllium mononitride cation 3ΣC∞v
300 BeN+ Beryllium mononitride cation 1ΣC∞v
301 MgN Magnesium Nitride   
302 MgN Magnesium Nitride   
303 BP Boron monophosphide 3ΠC∞v
304 BP Boron monophosphide 1ΣC∞v
305 AlP Aluminum monophosphide 3ΣC∞v
306 AlP Aluminum monophosphide 3ΠC∞v
307 AlP Aluminum monophosphide 1ΣC∞v
308 GaN Gallium mononitride 3ΠC∞v
309 GaN Gallium mononitride 1ΣC∞v
310 GaP Gallium monophosphide 3ΣC∞v
311 GaP Gallium monophosphide 1ΣC∞v
312 GaAs Gallium arsenide 3Π 
313 GaAs Gallium arsenide 1Σ 
314 BN boron nitride 3ΠC∞v
315 BN boron nitride 1ΣC∞v
316 CN Cyano radical 2ΣC∞v
317 CN- cyanide anion 1ΣC∞v
318 SiP Silicon monophosphide 2ΠC∞v
319 N2 Nitrogen diatomic 1ΣgD∞h
320 N2 Nitrogen diatomic   
321 N2- nitrogen diatomic anion 2ΠgD∞h
322 N2+ diatomic nitrogen cation 2ΣgD∞h
323 PN Phosphorus mononitride 1ΣC∞v
324 P2 Phosphorus diatomic 1ΣgD∞h
325 AsN Arsenic mononitride 1ΣC∞v
326 AsP Arsenic monophosphide 1ΣC∞v
327 HCN Hydrogen cyanide 1ΣC∞v
328 HCN+ hydrogen cyanide cation 2ΠC∞v
329 HNC+ hydrogen isocyanide cation   
330 HCP+ Phosphaethyne cation   
331 NNH+ Dinitrogen monohydride cation 1ΣC∞v
332 LiNH2 lithium amide   
333 HBNH Boranimine 1ΣC∞v
334 CNH2 Aminomethylidyne radical 2B2C2v
335 H2CN Dihydrogen cyanide radical 2B2C2v
336 HCNH methyleneazane 2A'CS cis
337 HCNH methyleneazane 2A'CS trans
338 H2NN Isodiazene   
339 N2H2 (E)-diazene 1AgC2h
340 N2H2 (Z)-Diazene 1A1C2v
341 N2H2+ trans-diazene cation 2AGC2h
342 CH2NH Methanimine 1A'Cs
343 CH2NH+ Methanimine cation   
344 CHNH2 aminomethylene   
345 CHNH2+ Aminocarbene cation   
346 CH2PH Phosphaethene 1A'Cs
347 BH2NH2 Boranamine   
348 CH2NH2+ methyleneamine cation 1A1C2v
349 N2H4 Hydrazine 1AC2
350 N2H4+ hydrazine cation 2AGC2h
351 CH3NH2 methyl amine 1A'Cs
352 CH3NH2+ methyl amine cation 2A'Cs
353 SiH3NH2 Silane, amino   
354 N2H5+ protonated hydrazine 1A'Cs
355 BH3PH3 borane phosphine   
356 BH3NH3 borane ammonia 1A1C3v
357 CH3NH3 methyl ammonium radical 2A1C3v
358 CH3PH3+ methyl phosphine, protonated 1A1C3v
359 NH3NH3 Ammonia Dimer 1AgC2h
360 NH3NH3 Ammonia Dimer 1A'Cs
361 N2H7+ ammonia ammonium dimer   
362 LiO lithium oxide 2ΣC∞v
363 LiS Lithium monosulfide 2ΠC∞v
364 LiS+ Lithium sulfide cation 3ΣC∞v
365 NaO sodium monoxide 2ΣC∞v
366 NaS Sodium sulfide 2ΠC∞v
367 LiSe Lithium monoselenide   
368 BeO beryllium oxide 1ΣC∞v
369 BeO+ Beryllium monoxide cation 2ΠC∞v
370 CaO Calcium monoxide 1ΣC∞v
371 CaS Calcium sulfide 1ΣC∞v
372 BO boron monoxide 2ΣC∞v
373 ScO Scandium monoxide 2ΣC∞v
374 GaO Gallium monoxide 2ΣC∞v
375 GaS Gallium monosulfide   
376 CO Carbon monoxide 1ΣC∞v
377 CO Carbon monoxide 3ΠC∞v
378 CO- carbon monoxide anion 2ΠC∞v
379 CO+ carbon monoxide cation 2ΣC∞v
380 SiO Silicon monoxide 1ΣC∞v
381 SiS silicon monosulfide 1ΣC∞v
382 TiO Titanium monoxide 3ΔC∞v
383 CSe Carbon monoselenide 1ΣC∞v
384 GeO Germanium monoxide 1ΣC∞v
385 GeO+ Germanium monoxide cation 2ΣC∞v
386 GeS Germanium monosulfide 1ΣC∞v
387 SiSe Silicon Monoselenide   
388 SiSe+ Silicon Monoselenide cation   
389 GeSe Germanium monoselenide   
390 NO Nitric oxide 2ΠC∞v
391 NO- nitric oxide anion 3ΣC∞v
392 NO+ nitric oxide cation 1ΣC∞v
393 NS Mononitrogen monosulfide 2ΠC∞v
394 NS- nitrogen sulfide anion 3ΣC∞v
395 PO Phosphorus monoxide 2ΠC∞v
396 PS phosphorus sulfide 2ΣC∞v
397 VO Vanadium monoxide 4Σ- 
398 NSe Nitrogen monoselenide 2ΠC∞v
399 AsS Arsenic monosulfide 2ΠC∞v
400 PSe Phosphorus monoselenide 2ΠC∞v
401 AsSe Arsenic monoselenide 2ΠC∞v
402 O2 Oxygen diatomic 3ΣgD∞h
403 O2 Oxygen diatomic 1ΔgD∞h
404 O2- oxygen diatomic anion 2ΠD∞h
405 O2-- dioxygen dianion   
406 O2+ diatomic oxygen cation 2ΠgD∞h
407 SO Sulfur monoxide 3ΣC∞v
408 SO Sulfur monoxide 1ΣC∞v
409 SO+ sulfur monoxide cation 2ΠC∞v
410 S2 Sulfur diatomic 3ΣgD∞h
411 SeO Selenium monoxide 3ΣC∞v
412 Se2 Selenium diatomic 3ΣgD∞h
413 LiOH lithium hydroxide 1ΣC∞v
414 BeOH beryllium monohydroxide 2A'Cs
415 BeOH beryllium monohydroxide 2ΣC∞v
416 HBO Boron hydride oxide 1ΣC∞v
417 HBS hydrogen boron sulfide 1ΣC∞v
418 COH Hydroxymethylidyne   
419 COH+ Carbon Monoxide, protonated 1ΣC∞v
420 HCO Formyl radical 2A'Cs
421 HCO- formyl anion 1A'Cs
422 HCO+ Formyl cation 1ΣC∞v
423 HNO Nitrosyl hydride 1A'Cs
424 HNO+ Nitrosyl hydride cation 2A'Cs
425 NOH Hydroxyimidogen 3A"Cs
426 NOH+ O-protonated nitric oxide 2A'Cs
427 HNS- Sulfur imide anion 2ACs
428 HO2 Hydroperoxy radical 2A"Cs
429 HO2+ Hydroperoxy cation 3A"Cs
430 HSO+ Sulfur Monoxide, S-protonated   
431 SOH Sulfur Hydroxide   
432 SOH+ Sulfur Monoxide, protonated   
433 HS2 Thiosulfeno radical 2A"Cs
434 H2CO Formaldehyde 1A1C2v
435 H2CO- formaldehyde anion 2A'Cs
436 H2CO- formaldehyde anion   
437 H2CO+ formaldehyde cation 2B2C2v
438 HOCH hydroxycarbene 1A'CS trans
439 HOCH hydroxycarbene 1A'CS cis
440 H2CS Thioformaldehyde 1A1C2v
441 H2CS- thioformaldehyde anion   
442 H2CS- thioformaldehyde anion   
443 H2CS+ thioformaldehyde cation 2B2C2v
444 H2CSe Selenoformaldehyde   
445 H2NO nitroxide 2B1C2v
446 H2NO nitroxide 2A'Cs
447 H2O2 Hydrogen peroxide 1AC2
448 H2O2 Hydrogen peroxide 1AgC2h
449 H2O2+ Hydrogen peroxide cation 2BgC2h
450 H2O2+ Hydrogen peroxide cation 2A1C2v
451 H2OO water oxide   
452 HOSH hydrogen thioperoxide   
453 H2S2 Disulfane 1AC2
454 H2S2+ hydrogen disulfide cation 2BgC2h
455 H2Se2 hydrogen diselenide   
456 CH2OH Hydroxymethyl radical 2AC1
457 CH2OH+ hydroxymethyl cation 1A'Cs
458 CH3O- methoxy anion 1A1C3v
459 CH3O+ Methoxy cation 3A1C3v
460 H2CSH+ Thioformaldehyde, protonated 1A'Cs
461 NH2OH hydroxylamine 1A'Cs
462 NH2OH+ Hydroxylamine cation   
463 NH3O Ammonia Oxide 1A1C3v
464 H2POH Phosphinous acid 1A1'CS trans
465 H2POH Phosphinous acid 1A1'CS cis
466 H3PO Phosphine oxide 1A1C3v
467 NH2SH Thiohydroxylamine   
468 NH2SH Thiohydroxylamine   
469 NH3S sulfidoazane   
470 H3O2+ hydrogen peroxide, protonated 1A'Cs
471 CH3OH Methyl alcohol 1A'Cs
472 CH3OH- Methyl alcohol anion 2A'Cs
473 CH3OH- Methyl alcohol anion 2A'CS eclipsed
474 CH3OH+ Methyl alcohol cation 2A"Cs
475 CH3OH+ Methyl alcohol cation 2AC1
476 CH3SH Methanethiol 1A'Cs
477 CH3SH+ Methanethiol cation 2A"Cs
478 SiH3OH silanol   
479 NH2OH2+ protonated hydroxylamine   
480 NH3OH+ N-protonated hydroxylamine   
481 H2OH2O water dimer 1A'Cs
482 CH3OH2+ Methanol, protonated 1A'Cs
483 CH3SH2+ protonated methylsulfide 1A'Cs
484 H5O2+ Dihydroxonium ion 1AC2
485 LiF lithium fluoride 1ΣC∞v
486 LiCl lithium chloride 1ΣC∞v
487 NaF sodium fluoride 1ΣC∞v
488 NaF+ sodium fluoride cation 2ΣC∞v
489 NaCl Sodium Chloride 1ΣC∞v
490 LiBr Lithium Bromide 1ΣC∞v
491 LiF+ lithium fluoride cation 2ΠC∞v
492 BeF- Beryllium monofluoride anion 1ΣC∞v
493 MgF+ magnesium fluoride cation 1ΣC∞v
494 TiCl Titanium Monochloride 4ΣC∞v
495 ZnF Zinc monofluoride 2ΣC∞v
496 CaBr Calcium monobromide   
497 BF Boron monofluoride 1ΣC∞v
498 AlF Aluminum monofluoride 1Σ+C∞v
499 AlCl Aluminum monochloride 1ΣC∞v
500 ScF Scandium monofluoride 1ΣC∞v
501 BBr Boron monobromide 1ΣC∞v
502 GaF Gallium monofluoride 1ΣC∞v
503 GaF+ Gallium monofluoride cation 2ΣC∞v
504 AlBr Aluminum monobromide   
505 GaCl Gallium monochloride 1ΣGC∞v
506 GaCl+ Gallium monochloride cation 2ΣC∞v
507 GaBr Gallium monobromide   
508 CF Fluoromethylidyne 2ΠC∞v
509 SiF silicon monofluoride 2ΠC∞v
510 SiF- silicon monofluoride anion 3ΣC∞v
511 SiF+ silicon monofluoride cation 1ΣC∞v
512 SiCl Clorosilylidyne 2ΠC∞v
513 CBr Carbon monobromide 2ΠC∞v
514 GeF Germanium monofluoride 2ΠC∞v
515 GeF+ Germanium monofluoride cation 1ΣC∞v
516 GeCl Germanium monochloride 2ΠC∞v
517 GeCl+ Germanium monochloride cation   
518 SiBr Silicon monobromide 2ΠC∞v
519 SiBr+ Silicon monobromide cation   
520 NCl nitrogen monochloride 3ΣC∞v
521 AsF Arsenic monofluoride 3ΣC∞v
522 AsF Arsenic monofluoride 1ΔC∞v
523 NBr nitrogen monobromide 3Σ-C∞v
524 AsCl Arsenic monochloride 3ΣC∞v
525 PBr Phosphorus monobromide   
526 FO Oxygen monofluoride 2ΠC∞v
527 ClO Monochlorine monoxide 2ΠC∞v
528 ClO+ chlorine monoxide cation 3ΣC∞v
529 SF Monosulfur monofluoride 2ΠC∞v
530 SF+ sulfur monofluoride cation 3ΣC∞v
531 SCl sulfur monochloride 2ΠC∞v
532 SCl+ sulfur monochloride cation 3ΣgC∞v
533 BrO Bromine monoxide 2ΠC∞v
534 BrO- Bromine monoxide anion 1ΣC∞v
535 BrO+ Bromine monoxide cation   
536 SeF Selenium monofluoride 2ΠC∞v
537 SBr Sulfur monobromide radical   
538 SBr+ Sulfur monobromide cation   
539 SeCl Selenium monochloride 2ΠC∞v
540 SeBr Selenium monobromide   
541 BrCl Bromine monochloride 1ΣC∞v
542 F2 Fluorine diatomic 1ΣgD∞h
543 F2- flourine diatomic anion 2ΣuD∞h
544 F2+ flourine diatomic cation 2ΠgD∞h
545 ClF Chlorine monofluoride 1Σ+C∞v
546 ClF+ clorine monofluoride cation 2ΠC∞v
547 Cl2 Chlorine diatomic 1ΣgD∞h
548 Cl2- chlorine diatomic anion 2ΣuD∞h
549 Cl2+ chlorine diatomic cation 2ΠgD∞h
550 BrF Bromine monofluoride 1ΣC∞v
551 Br2 Bromine diatomic 1ΣgD∞h
552 Br2- bromine diatomic anion 2ΣuD∞h
553 Br2+ bromine diatomic cation 2ΠgD∞h
554 HCF Fluoromethylene 1A'Cs
555 HCF Fluoromethylene 3A"Cs
556 HCCl Chloromethylene 1A'Cs
557 HCCl Chloromethylene 3A"Cs
558 HSiF fluorosilylene   
559 HSiCl Chlorosilylene   
560 HSiBr monobromosilylene   
561 CHBr bromomethylene 1A'Cs
562 CHBr bromomethylene 3A"Cs
563 HOF Hypofluorous acid 1A'Cs
564 HOCl hypochlorous acid 1A'Cs
565 HOCl+ hypochlorous acid cation   
566 HOBr Hypobromous acid 1A'Cs
567 HOBr+ Hypobromous acid cation 2A"Cs
568 F2H+ Fluorine, protonated 1A'Cs
569 FHF- Hydrogen difluoride anion 1ΣgD∞h
570 ClFH+ Chlorine fluoride, F-protonated   
571 FClH+ Chlorine fluoride, Cl-protonated   
572 Cl2H+ Chlorine, protonated 1A'Cs
573 CH2Br bromomethyl radical 2A'Cs
574 CH2Br bromomethyl radical   
575 CH2F fluoromethyl radical 2ACs
576 CH2F+ fluoromethyl cation   
577 CH2Cl+ chloromethyl cation   
578 CH2Cl chloromethyl radical 2A'Cs
579 CH2Cl chloromethyl radical 2B1C2v
580 NH2Cl chloramine 1A'Cs
581 CH3F+ methyl fluoride cation   
582 CD3F methylfluoride-d3 1A1C3v
583 CH3F Methyl fluoride 1A1C3v
584 CD3Cl methyl chloride d3 1A1C3v
585 CH3Cl Methyl chloride 1A1C3v
586 CH3Cl+ Methyl chloride cation   
587 SiH3F monofluorosilane 1A1C3v
588 SiH3Cl chlorosilane 1A1C1
589 CH3Br methyl bromide 1A1C3v
590 GeH3F monofluorogermane   
591 GeH3Cl monochlorogermane   
592 SiH3Br bromosilane 1A1C3v
593 NH3Cl+ protonated monochloroammonia   
594 CH3ClH+ methyl chloride, protonated   
595 NH4Cl Ammonium chloride   
596 LiNe+ Lithium Neon cation   
597 Ne2 Neon diatomic 1ΣgD∞h
598 Ne2+ Neon diatomic cation 2ΣuD∞h
599 Ar2 Argon diatomic 1SgD∞h
600 Ar2+ Argon diatomic cation 2ΣuD∞h
601 Li3 Lithium trimer 2B2C2v
602 Li3+ Lithium trimer cation 1A1'D3h
603 C3 carbon trimer 1ΣgD∞h
604 C3 carbon trimer 1A1C2v
605 SiC2 Silicon dicarbide   
606 C3H3 cyclopropenyl radical 2A'Cs
607 C3H4 cyclopropene 1A1C2v
608 CH2CCH2 allene 1A1D2d
609 CH3CCH propyne 1A'C3v
610 C3H5 Allyl radical 2A2C2v
611 C3H5 Allyl radical 2A"Cs
612 C3H5+ Allyl cation 1A1C2v
613 CH3CHCH 1-propenyl radical 2A'Cs
614 C3H6 Cyclopropane 1A1'D3h
615 CH2CHCH3 Propene 1A'Cs
616 C3H7 n-Propyl radical 2A"C1
617 C3H7+ cyclopropane, protonated   
618 CH3CHCH3 Isopropyl radical 2AC2
619 CH3CHCH3+ Isopropyl cation 1AC2
620 C3H8 Propane 1A1C2v
621 Si3H8 trisilane   
622 LiCN lithium cyanide 1ΣC*V LiCN
623 LiCN lithium cyanide 1A'Cs
624 LiCN lithium cyanide 1ΣC*V LiNC
625 NaCN Sodium Cyanide 1ΣC∞v
626 NaCN Sodium Cyanide 1ACs
627 NaCN Sodium Cyanide 1ΣC∞v
628 ZnCN Zinc monocyanide 2ΣC∞v
629 ZnNC Zinc isocyanide 2ΣC∞v
630 AlCN Aluminum monocyanide   
631 AlNC Aluminum isocyanide   
632 CN2 3H-Diazirin-3-ylidene 1A1C2v
633 CNN Diazocarbene   
634 NCN Cyanoimidogen 3ΣgD∞h
635 NCN Cyanoimidogen 1ΣgD∞h
636 N3 azide radical 2ΠgD∞h
637 N3+ azide cation 3ΣgD∞h
638 N3+ azide cation 3ΣC∞v
639 HCCN cyanomethylene 3A"Cs
640 HCCN cyanomethylene 3ΣC∞v
641 HCCN cyanomethylene   
642 HN3 hydrogen azide 1A'Cs
643 HN3+ Hydrazoic acid cation   
644 HNCNH diiminomethane 1AC2
645 NH2CN cyanamide 1A1C2v
646 HNNNH+ 1,2-Triazadienium   
647 NH2NN+ hydrazoic acid, protonated   
648 CH3CN Acetonitrile 1A1C3v
649 CH3CN- acetonitrile anion 2EC3v
650 CH3CN- acetonitrile anion 2A'Cs
651 CH3CN+ Acetonitrile cation 2A"Cs
652 CHNCH2 2H-Azirine   
653 CHNHCH 1H-Azirine   
654 H2CCNH Ethenimine   
655 H2CNCH methyleneaminomethylene   
656 HCCNH2 Ethynamine   
657 HCNCH2+ 2H-Azirine cation   
658 HNCNH2+ diiminomethane, protonated 1A'Cs
659 NCNH3+ Cyanamide, protonated 1A1C3v
660 NH2CNH+ cyanamide, cn protonated   
661 NH3CN+ cyanamide, amine protonated   
662 CH2CHNH vinylazine 2A"CS cis
663 CH2CHNH vinylazine 2A"CS trans
664 CH3CHN methylmethaniminyl radical 2A'Cs
665 CH3CHNH ethanimine 1A'CS NH down
666 C2H5NH+ Protonated Aziridine 1A1C2v
667 C2H6N+ aziridine, protonated 1A1C2v
668 NH2CH2NH2 diaminomethane 1A1C2v
669 CH3CH2NH2 Ethylamine   
670 CH3PHCH3 dimethylphosphine 1A'Cs
671 (CH3)2NH2+ dimethylammonium cation 1A1C2v
672 CH3CH2NH3+ ethylamine, protonated 1A'Cs
673 Li2O dilithium oxide 1ΣgD∞h
674 Li2O+ dilithium oxide cation 2ΠD∞h
675 Li2S dilithium sulfide 1ΣGD∞h
676 Li2S dilithium sulfide 1A1C2v
677 Na2O disodium monoxide 1ΣgLinear
678 Na2O disodium monoxide 1A1C2v
679 Na2S Sodium sulfide   
680 Na2S Sodium sulfide   
681 LiO2 Lithium dioxide   
682 NaO2 Sodium superoxide   
683 CCO Dicarbon monoxide 3ΣC∞v
684 CCO Dicarbon monoxide 1ΠC∞v
685 NCO isocyanato radical 2ΠC∞v
686 N2O Nitrous oxide 1ΣC∞v
687 N2O- Nitrous oxide anion 2A'Cs
688 NNS Nitrogen sulfide 1ΣC∞v
689 PPO Phosphorus oxide phosphide 1ΣC∞v
690 CO2 Carbon dioxide 1ΣgD∞h
691 CO2+ Carbon dioxide cation 2ΠC∞v
692 OCS Carbonyl sulfide 1ΣC∞v
693 CS2 Carbon disulfide 1ΣgD∞h
694 CS2- Carbon disulfide anion 2A1C2v
695 TiO2 Titanium dioxide 1A1C2v
696 SiS2 Silicon disulfide 1ΣGD∞h
697 GeO2 Germanium dioxide 1ΣgD∞h
698 OCSe Carbonyl selenide 1ΣC∞v
699 SCSe Carbon sulfide selenide   
700 GeS2 Germanium disulfide 1ΣGD∞h
701 CSe2 Carbon diselenide 1A1D∞h
702 NO2 Nitrogen dioxide 2A1C2v
703 NO2+ Nitrogen dioxide cation 1ΣGD∞h
704 NSO sulfinyl amidogen   
705 SNO Nitrogen oxide sulfide   
706 AsO2 Aresenic dioxide 2A1C2v
707 O3 Ozone 1A1Cs
708 SO2 Sulfur dioxide 1A1C2v
709 SSO Disulfur monoxide 1A'Cs
710 S3 Sulfur trimer 1A1C2v
711 S3 Sulfur trimer   
712 S3- Sulfur trimer anion 2B1C2v
713 S3+ Sulfur trimer cation 2B2C2v
714 SeO2 Selenium dioxide 1A1C2v
715 SeO2+ Selenium dioxide cation 2A1C2v
716 HCCO ketenyl radical 2ΠC∞v
717 HCCO ketenyl radical 2A"Cs
718 HCNO fulminic acid 1ΣC∞v
719 HCNO fulminic acid 1A'Cs
720 HNCS Isothiocyanic acid   
721 HSCN thiocyanic acid 1A'Cs
722 HNNO+ Nitrous oxide, N-protonated 1A'Cs
723 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
724 HCOO formate neutral radical 2A'Cs
725 HOCO Hydrocarboxyl radical 1A'cis
726 HOCO Hydrocarboxyl radical 1A'trans
727 O3H+ protonated ozone 1A'Cs
728 O3H+ protonated ozone   
729 SO2H+ protonated sulfur dioxide 1A'Cs
730 C2H2O Oxirene 1A1C2v
731 CH2CO Ketene 1A1C2v
732 CH2CS Thioketene   
733 Be(OH)2 Beryllium hydroxide   
734 Be(OH)2 Beryllium hydroxide   
735 Mg(OH)2 Magnesium dihydroxide 1AC2
736 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
737 NH2NO Nitrosamide 1AC1
738 H2COO Dioxymethyl radical 2A'Cs
739 H2COO+ dioxymethyl cation 2A'Cs
740 HCOOH Formic acid 1A'Cs
741 HCOOH Formic acid   
742 H2O3 Hydrogen trioxide 1AC2
743 HSSSH trisulfane 1AC2
744 HSSSH trisulfane 1A'Cs
745 NaOCH3 Sodium methoxide 1A1C3v
746 CH2BOH hydroxy(methylene)borane 1A'Cs
747 BH3CO Borane carbonyl 1A1C3v
748 CH3BO Borane, methyloxo- 1A1C3v
749 CH2COH+ ketene, protonated   
750 CH2NOH formaldoxime 1A'Cs
751 CH3NO nitrosomethane 1A'Cs
752 CHONH2 formamide 1A'Planar
753 CHONH2 formamide 1ANon-Planar
754 CNOH3 1,2-oxaziridine 1AC1
755 HOCHNH hydroxymethylimine 1A'CS H all up
756 HOCHNH hydroxymethylimine 1A'CS OH down
757 HOCHNH hydroxymethylimine 1A'CS CH up
758 CHSNH2 thioformamide   
759 NHCHSH Methanimidothioic acid   
760 C2H4O Ethylene oxide 1A1C2v
761 C2H4O+ ethylene oxide cation   
762 CH3CHO Acetaldehyde 1A'Cs
763 CH3CHO+ acetaldehyde cation   
764 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
765 C2H4S Thiirane 1A1C2v
766 CH2CHSH Ethenethiol   
767 CH3CHS Thioacetaldehyde 1A'C1
768 H2CONH2+ protonated formamide 1A'Cs
769 NH2CHOH+ Formamide, O-protonated   
770 CH2(OH)2 methanediol 1AC2
771 CH3SSH Hydrogen methyl disulfide   
772 HSCH2SH Methanedithiol   
773 C2H4OH+ ethylene oxide, protonated 1A'Cs
774 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
775 CH2CH2OH 2-hydroxy ethyl radical 2AC1
776 CH3CH2O Ethoxy radical 2A'Cs
777 CH3CHOH 1-hydroxy-ethyl radical 2AC1
778 CH3CHOH+ acetaldehyde, protonated 1A'Cs
779 CH3OCH2 methoxymethyl radical 2AC1
780 NH2CH2OH aminomethanol   
781 CH3CH2OH Ethanol 1A'Cs
782 CH3OCH3 Dimethyl ether 1A1C2v
783 CH3CH2SH ethanethiol 1A'Cs
784 CH3CH2SH ethanethiol 1AC1
785 CH3SCH3 Dimethyl sulfide 1A1C2v
786 CH3SCH3+ dimethyl sulfide cation   
787 CH3SeCH3 dimethylselenide 1A1C2v
788 CuF2 Copper difluoride 2ΠgD∞h
789 CNF iso cyanogen fluoride 1ΣC∞v
790 BrCN Cyanogen bromide 1ΣC∞v
791 FBO Boron monofluoride monoxide   
792 BeF2 Beryllium fluoride 1ΣgD∞h
793 MgF2 Magnesium fluoride 1ΣgD∞h
794 BeCl2 Beryllium chloride 1ΣgD∞h
795 CaCl2 Calcium Chloride 1ΣgD∞h
796 BeBr2 Beryllium bromide   
797 CaBr2 Calcium dibromide   
798 FCO Carbonyl fluoride 2A'Cs
799 FCO+ Carbonyl fluoride cation 1ΣC∞v
800 ClCO carbonyl monochloride 2A'Cs
801 BF2 Boron difluoride radical 2A1C2v
802 FNO Nitrosyl fluoride 1A'Cs
803 ClNO Nitrosyl chloride 1A'Cs
804 FNS Thionitrosyl fluoride 1A'Cs
805 FSN Thiazyl fluoride 1A'Cs
806 OPCl Phosphorus oxychloride   
807 CF2 Difluoromethylene 1A1D∞h
808 CFCl chlorofluoromethylene 1A'Cs
809 SiF2 Silicon difluoride 1A1C2v
810 SiF2 Silicon difluoride 3B1C2v
811 SiF2+ Silicon difluoride cation 2A1C2v
812 GeF2 Germanium difluoride 1A1C2v
813 GeCl2 Germanium dichloride 1A1C2v
814 CBr2 dibromomethylene 1A1C2v
815 CBr2 dibromomethylene 3B1C2v
816 FOO+ Fluorine dioxide cation   
817 OClO Chlorine dioxide 2B1D∞h
818 OClO- Chlorine dioxide anion 1A'Cs
819 ClSO Sulfur chloride oxide 2A"Cs
820 BrOO Bromine dioxide   
821 OBrO Bromine dioxide radical 2B1C2v
822 PF2 Phosphorus difluoride   
823 PF2+ Phosphorus difluoride cation   
824 FClO chlorosyl fluoride 1A'Cs
825 ClOF Chlorine hypofluorite 1A'Cs
826 SF2 sulfur difluoride 1A1C2v
827 SF2- sulfur difluoride anion 2A'Cs
828 SF2- sulfur difluoride anion 2ΠD∞h
829 SCl2 Sulfur dichloride 1A1C2v
830 SeF2 Selenium difluoride   
831 SeCl2 Selenium Dichloride   
832 SBr2 Sulfur dibromide   
833 SeBr2 Selenium dibromide   
834 F3- trifluoride anion 1ΣgD∞h
835 Cl3- trichloride anion 1ΣgD∞h
836 Br3- tribromide anion   
837 SFCl Sulfur chloride fluoride   
838 HCCF Fluoroacetylene 1ΣC∞v
839 HCCCl Chloroacetylene 1ΣC∞v
840 HCCBr bromoacetylene 1ΣC∞v
841 HFCO+ formyl fluoride cation 2A'Cs
842 CHCl2 dichloromethyl radical 2B1C2v
843 CHCl2 dichloromethyl radical 2A'Cs
844 CHF2 difluoromethyl radical 2ACs
845 CHF2+ difluoromethyl cation   
846 CHFCl Chlorofluoromethyl radical   
847 CHFCl+ Chlorofluoromethyl cation   
848 CHCl2+ dichloromethyl cation   
849 CHBr2 dibromomethyl radical   
850 NHF2 difluoramine   
851 NHCl2 dichloroamine   
852 CH2F2 Methane, difluoro- 1A1C2v
853 SiH2F2 difluorosilane   
854 CH2Cl2 Methylene chloride 1A1C2v
855 CH2BrF Methane, bromofluoro- 1A'Cs
856 CH2BrCl Methane, bromochloro- 1A'Cs
857 CH2Br2 dibromomethane 1A1C2v
858 SiH2Cl2 dichlorosilane 1A1C2v
859 CH3MgBr Methyl Magnesium Bromide   
860 CH2CHF Ethene, fluoro- 1A'Cs
861 CH2FOH fluoromethanol   
862 CH3OCl methyl hypochlorite 1A'Cs
863 CH2CH2Cl 2-chloroethyl radical 2A'Cs
864 CHClCH3 1-chloroethyl radical 2AC1
865 C2H5Br Ethyl bromide 1A'Cs
866 KrF2 Krypton difluoride 1ΣGD∞h
867 B4H10 Tetraborane(10) 1A1C2v
868 C4 Carbon tetramer 3ΣgD∞h
869 C4 Carbon tetramer   
870 C4H2 Diacetylene 1ΣgD∞h
871 C4H2+ diacetlyene cation 2ΠgD∞h
872 C4H4 cyclobutadiene 1AgD2h
873 C4H4 Tetrahedrane   
874 C4H6 1-Methylcyclopropene 1AC1
875 CH2CHCHCH2 1,3-Butadiene 1AC2
876 CHCCH2CH3 1-Butyne 1A'Cs
877 CH3CHCHCH2 methylallyl radical 2A"Cs
878 C4H8 methylcyclopropane 1A'Cs
879 CH2CHCH2CH3 1-Butene 1AC1
880 CH3CH2CH2CH3 Butane 1AgAnti
881 CH3CH2CH2CH3 Butane 1AGauche
882 Li3N trilithium nitride 1A'D3h
883 Li3N trilithium nitride 1A1C3v
884 C2N2 Cyanogen 1ΣgD∞h
885 As4 Arsenic tetramer 1A1Td
886 HCCCN+ Cyanoacetylene cation 2ΠC∞v
887 H2CNCN cyanamide, methylene   
888 HNCCNH Ethenediimine   
889 C3H3N+ acrylonitrile cation 2A"Cs
890 CH3N3 methyl azide 1A'Cs
891 NH2CCNH2 Diaminoacetylene 1AC2
892 NH2CH2CN Aminoacetonitrile 1A'Cs
893 CH3NHN2+ methyl azide, protonated 1AC1
894 C2H5CN ethyl cyanide 1A'Cs
895 CH5N3 Guanidine 1AC1
896 C4H6 Bicyclo[1.1.0]butane 1A1C2v
897 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
898 H2NCHCHNH2 diaminoethylene   
899 CH6N3+ guanidinium 1A1'D3h
900 CH6N3+ guanidinium 1A1D3
901 CH7N3 triaminomethane   
902 C4H8 cyclobutane 1A1D2d
903 NH2CH2CH2CH3 1-Propanamine 1A'Cs
904 P(CH3)3 trimethylphosphine 1A1C3v
905 N(SiH3)3 trisilylamine   
906 (CH3)3NH+ protonated trimethyl amine   
907 C3H7NH3+ n-propylamine, protonated 1A'Cs
908 C3O Tricarbon monoxide 1ΣC∞v
909 ONNO NO dimer 1Agtrans C2H
910 ONNO NO dimer 1A1cis C2V
911 S2N2 Disulfur dinitride 1AGD2h
912 CS3-- Carbonotrithioate   
913 NO3- nitrate anion 1A1'D3h
914 NO3+ nitrogen trioxide cation 1A1C2v
915 SO3 Sulfur trioxide 1A1'D3h
916 SO3-- Sulfate dianion   
917 SeO3 selenium trioxide 1A1'D3h
918 S4 Sulfur tetramer   
919 S4 Sulfur tetramer   
920 S4 Sulfur tetramer   
921 HNO3 Nitric acid 1A'Cs
922 HSO3 Hydroxysulfonyl radical 2AC1
923 NH2NO2 nitramide 1A'Cs
924 C3H2O Propadienal   
925 C3H2O Propadienal   
926 C2H2O2 Ethanedial 1AgC2h
927 H2CO3 Carbonic acid 1A1C2v
928 H2NO3+ Nitric Acid, Protonated 1A1C2v
929 H2SO3 Sulfurous acid 1A'Cs
930 C2H3NO Nitrosoethylene   
931 CH3NCO methylisocyante   
932 HOCH2CN cyanomethanol   
933 CH3NO2 Methane, nitro- 1A'Cs
934 NH2COOH Carbamic acid 1A'Cs
935 NH2COOH Carbamic acid 1AC1
936 H3AlO3 Aluminum hydroxide   
937 H3CO3+ carbonic acid, protonated 1A'C3h
938 CH2CHCHO Acrolein 1A'Cs
939 CH2CHCHO Acrolein   
940 NH2CONH2 Urea 1AC2
941 NH2CONH2 Urea 1A'Cs
942 NH2CONH2 Urea 1A1C2v
943 NH2COOH2+ Carbamic acid, O-protonated 1AC1
944 NH3COOH+ protonated Carbamic acid 1A'Cs
945 CH3COCH2 Acetonyl radical 2A"Cs
946 CH2C(OH)NH2 1-amino vinyl alchohol   
947 CH3C(OH)=NH Ethaninidic acid   
948 CH3CHNOH Acetaldoxime 1A'CS cis
949 HCONHCH3 N-methylformamide 1A'CS cis
950 HCONHCH3 N-methylformamide 1A'CS trans
951 CH3CSNH2 Ethanethioamide   
952 CH5N2O+ urea, N-protonated 1A'Cs
953 H2NCOHNH2+ urea, protonated 1A'Cs
954 C2H5OO ethylperoxy radical 2A'Cs
955 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
956 C3H5OH Cyclopropanol 1AC1
957 C3H6O 2-Propen-1-ol 1AC1
958 C3H6O Acetone enol 1A'Cs
959 C3H6O Oxetane 1A1C2v
960 C3H6O Oxetane 1A'Cs
961 CH3CH2CHO Propanal 1A'Cs
962 CH3COCH3 Acetone 1A1C2v
963 CH3COCH3- acetone anion 2A'Cs
964 CH3CSCH3 Thioacetone 1A1C2v
965 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
966 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
967 C3H7OH 1-Propanol   
968 CH3OC2H5 Ethane, methoxy- 1A'Cs
969 Li2F2 Lithium fluoride dimer   
970 FNO2 Nitryl fluoride 1A1C2v
971 FONO Nitrosyl hypofluorite 1A'CS cis
972 ClONO chlorine nitrite 1A'CS cis
973 CF2O Carbonic difluoride 1A1C2v
974 CF2O+ Carbonic difluoride cation   
975 Cl2CS Thiophosgene 1A1C2v
976 BF3 Borane, trifluoro- 1A'D3h
977 BF3+ boron trifluoride cation 2B2C2v
978 BF3+ boron trifluoride cation   
979 AlF3 Aluminum trifluoride 1A1'D3h
980 BClF2 Chlorodifluoroborane   
981 ScF3 Scandium trifluoride 1A1'D3h
982 BCl3 Borane, trichloro- 1A1'D3h
983 BCl3+ Boron Trichloride cation   
984 GaF3 Gallium trifluoride 1A1'D3h
985 GaCl3 Gallium trichloride 1A1'D3h
986 BBr3 Boron tribromide 1A1'D3h
987 CF3- Trifluoromethyl anion 1A1C3v
988 CF3+ Trifluoromethyl cation 1A1'D3h
989 CF2Cl difluorochloromethyl radical   
990 SiF3 Silicon trifluoride radical 2A1C3v
991 SiF3+ Silicon trifluoride cation 1A1'D3h
992 CFCl2 dichlorofluoromethyl radical   
993 CBr3 tribromomethyl radical   
994 FOOF Perfluoroperoxide 1AC2
995 ClO2F Chloryl fluoride 1A'Cs
996 F2SO Thionyl Fluoride 1A'Cs
997 ClOOCl Dichlorine dioxide 1AC2
998 SSCl2 Thiothionyl chloride   
999 NF3 Nitrogen trifluoride 1A1C3v
1000 NCl3 nitrogen trichloride 1A1C3v
1001 AsCl3 Arsenous trichloride 1A1C3v
1002 NBr3 Nitrogen Tribromide 1A1C3v
1003 PBr3 Phosphorus tribromide 1A1C3v
1004 SF3 Sulfur trifluoride 2A'Cs
1005 ClF3 Chlorine trifluoride 1A1'D3h
1006 ClF3 Chlorine trifluoride 1A1C2v
1007 HClO3 Chloric Acid 1A'Cs
1008 HClO3 Chloric Acid 1AC1
1009 CHF3 Methane, trifluoro- 1A1C3v
1010 SiHF3 trifluorosilane   
1011 CDCl3 trichloromethane-d 1A1C3v
1012 CHCl3 Chloroform 1A1C3v
1013 CHBrF2 Methane, bromodifluoro- 1A'Cs
1014 CHFClBr fluorochlorobromomethane 1AC1
1015 CHBrCl2 Methane, bromodichloro- 1A'Cs
1016 CHBr2F dibromofluoromethane   
1017 NF3H+ protonated nitrogen trifluoride 1A1C3v
1018 AsF3H+ Arsenic trifluoride, protonated   
1019 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1020 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1021 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1022 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1023 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1024 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1025 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1026 C2H4F2 1,2-difluoroethane 1AgC2H anti
1027 C2H4F2 1,2-difluoroethane 1AC2 gauche
1028 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1029 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1030 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1031 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1032 CH2BrCH2Cl 1-bromo-2-chloroethane   
1033 CH2BrCH2Cl 1-bromo-2-chloroethane   
1034 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1035 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1036 CH2CHCH2F Allyl Fluoride   
1037 CH2CHCH2F Allyl Fluoride   
1038 CH3CHCHF trans-1-Fluoro-1-propene   
1039 CH2FCH2OH 2-fluoroethanol   
1040 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1041 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1042 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1043 CH2FCH2CH3 1-Fluoropropane   
1044 CH3CHFCH3 2-Fluoropropane 1A'Cs
1045 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1046 CH3CH2CH2Br n-propyl bromide 1A'Cs
1047 CH3CHBrCH3 i-propyl bromide 1A'Cs
1048 B5H9 pentaborane9   
1049 C5H4 pentatetraene   
1050 C5H5 cyclopentadienyl radical 2B1C2v
1051 C5H6 Propellane 1A1D3h
1052 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1053 C5H8 1-pentyne 1A'Cs
1054 C5H8 Bicyclo[1.1.1]pentane   
1055 C5H8 Ethenylcyclopropane 1A'Cs
1056 CH2CHCH2CH2CH3 1-pentene 1AC1
1057 CH2N4 1H-Tetrazole 1A'Cs
1058 C3H3N2 imidazolyl radical 2B1C2v
1059 C3H3N2- imidizolyl anion 1A1C2v
1060 C4H4N pyrrolide radical 2A2C2v
1061 C4H4N- pyrrolide anion 1A1C2v
1062 C3H4N2 1H-Imidazole 1A'Cs
1063 C3H4N2 2H-Imidazole 1A1C2v
1064 C3H4N2 4H-Imidazole 1A'Cs
1065 C4H5N Pyrrole 1A1C2v
1066 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1067 C4H6N+ pyrrole, beta-protonated 1A'Cs
1068 C4H6N+ pyrrole, protonated 1A1C2v
1069 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1070 CH3CH2CH2CN Butanenitrile 1A'Cs
1071 NH(C2H5)2 diethylamine 1A'Cs
1072 NC4H12+ tetramethyl ammonium cation 1A1Td
1073 C3O2 Carbon suboxide 1ΣGD∞h
1074 B2O3 diboron trioxide   
1075 B2O3 diboron trioxide   
1076 MgCO3 Magnesium Carbonate 1A1C2v
1077 BeCO3 Beryllium Carbonate 1A1C2v
1078 ONONO Nitrosyl nitrite 1A1C2v
1079 HOONO2 peroxy nitric acid 1AC1
1080 HSO4- bisulfate anion 1A'Cs
1081 C3H2O2 Propiolic acid 1A'Cs
1082 CHOCOOH oxo acetic acid 1A'Cs
1083 CHOOCHO diformyl ether   
1084 H2SeO4 Selenic acid 1AC2
1085 C3H3NO Isoxazole 1A'Cs
1086 C3H3NO Oxazole 1A'Cs
1087 C3H3NS Thiazole   
1088 H3PO4 Phosphoric Acid 1AC3
1089 C4H4O Furan 1A1C2
1090 CH3COCCH 3-butyn-2-one 1A'Cs
1091 C4H4Se selenophene   
1092 C3H4O2 Methyl glyoxal 1A'Cs
1093 HOCHCCHOH allenediol 1AC2
1094 C2H4O3 1,2,3-trioxolane 1A'Cs
1095 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1096 CH3OCH2CN Methoxyacetonitrile 1AC1
1097 CH3SO2NH2 methanesulfonamide 1A'Cs
1098 CH2CHOCHCH2 Vinyl ether 1AC1
1099 CH2CHSCHCH2 Divinyl sulfide   
1100 CH3CH2COOH Propanoic Acid 1A'Cs
1101 HCOOC2H5 Ethyl formate 1A'Cs
1102 C2H6O2S Dimethyl sulfone 1A1C2v
1103 C4H8S Thiophene, tetrahydro- 1AC1
1104 C4H10O 1-Butanol 1A'Cs
1105 C4H10O Ethoxy ethane 1A1C2v
1106 C4H10O Methyl propyl ether 1AC1
1107 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1108 C4H9SH 1-Butanethiol   
1109 ClONO2 Chlorine nitrate 1A'Cs
1110 BrONO2 Bromine nitrate 1A'Cs
1111 SO2F2 Sulfuryl fluoride 1A1C2v
1112 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1113 CF2Cl2 difluorodichloromethane 1A1C2v
1114 TiF4 Titanium tetrafluoride 1A1Td
1115 CF3Br Bromotrifluoromethane 1A1C3v
1116 GeF4 Germanium tetrafluoride 1A1Td
1117 CCl4 Carbon tetrachloride 1A1Td
1118 CBrCl2F bromodichlorofluoromethane   
1119 CBrCl3 Methane, bromotrichloro- 1A1C3v
1120 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1121 GeCl4 Germanium Tetrachloride 1A1Td
1122 CBr2ClF dibromochlorofluoromethane   
1123 CBr2Cl2 dibromodichloromethane 1A1C2v
1124 CFBr3 fluorotribromomethane 1A1C3v
1125 CBr3Cl tribromochloromethane 1A1C3v
1126 CBr4 Carbon tetrabromide 1A1Td
1127 SiBr4 Silicon tetrabromide 1A1Td
1128 GeBr4 Germanium tetrabromide   
1129 ClOF3 Chlorine trifluoride oxide 1A'Cs
1130 SF4 Sulfur tetrafluoride 1A1C2v
1131 SeF4 Selenium tetrafluoride   
1132 SCl4 Sulfur tetrachloride   
1133 HClO4 perchloric acid 1ACs
1134 CF3OH trifluoromethanol 1A'Cs
1135 CH2ClCCCl 1,3-dichloropropyne   
1136 CHCl2CCH 3,3-dichloropropyne   
1137 CHCl2CHO dichloroacetaldehyde 1AC1
1138 CHCl2CHO dichloroacetaldehyde   
1139 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1140 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1141 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1142 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1143 SiCl3CH3 methyltrichlorosilane 1A1C3v
1144 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1145 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1146 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1147 CH2FCH2CH2F 1,3-difluoropropane   
1148 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1149 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1150 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1151 C2H2N2O Furazan   
1152 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1153 NH3BF3 Amminetrifluoroboron 1A1C3v
1154 C6H2 hexatriyne 1ΣgD∞h
1155 C6H5- phenyl anion 1A1C2v
1156 C6H6 Prismane   
1157 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1158 C6H6 Benzene 1A1gD6h
1159 C6H6 Benzvalene 1A1C2v
1160 C6H6 Dewar Benzene   
1161 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1162 C6H6 Trimethylenecycopropane 1A'D3h
1163 C6H7+ benzene, protonated 1A1C2v
1164 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1165 C6H10 1,5-Hexadiene 1AgC2
1166 C6H10 3-Hexyne 1A1C2v
1167 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1168 C6H12 (E)-2-Hexene 1AC1
1169 C6H12 (E)-hex-3-ene 1AGCi
1170 C6H12 (Z)-hex-2-ene 1AC1
1171 C6H12 (Z)-hex-3-ene 1AC2
1172 C6H12 2,3-dimethylbut-1-ene 1A'C2
1173 C6H12 hex-1-ene 1A'Cs
1174 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1175 C4H2N2 Fumaronitrile 1AgC2h
1176 C5H6N+ Pyridinium 1A1C2v
1177 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1178 Na2CO3 Sodium Carbonate 1A1C2v
1179 MgSO4 Magnesium Sulfate 1A1C2v
1180 C3H2O3 vinylene carbonate   
1181 C2H2O4 Oxalic Acid 1AgC2h
1182 C2H4N2S2 Ethanedithioamide 1AGC2h
1183 C2H4CO3 Ethylene carbonate 1A1C2v
1184 C2H4CO3 Ethylene carbonate 1AC2
1185 C2H4O4 Formic acid dimer 1AGC2h
1186 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1187 C5H6O 2H-Pyran   
1188 C5H6O 2-methylfuran 1A'Cs
1189 C5H6O 3-Methylfuran 1A'Cs
1190 C5H6O Pentadienal   
1191 C4H6O2 γ–Butyrolactone 1AC1
1192 C4H6O2 Crotonic Acid 1A'Cs
1193 C3H6O3 1,3,5-Trioxane 1A1C1
1194 C3H6S3 1,3,5-Trithiane 1A1C3v
1195 C4H7NO Ethoxyacetonitrile 1A'Cs
1196 C3H7ONO Propyl nitrite 1AC1
1197 C5H8O Cyclopentanone 1AC2
1198 C5H8O Methyl cyclopropyl ketone 1A'Cs
1199 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1200 C4H8O2 Ethyl acetate 1A'Cs
1201 C5H10O 2-methylbutyraldehyde 1AC1
1202 C5H10O 3-Pentanone 1A1C2v
1203 C4F2 difluorobutadiyne   
1204 ClCOClCO Oxalyl chloride 1AGC2h
1205 B2Cl4 Diboron tetrachloride 1A1D2
1206 C2ClF3 Ethene, chlorotrifluoro-   
1207 CF2CCl2 difluorodichloroethylene 1A1C2v
1208 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1209 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1210 C2Br4 tetrabromoethene   
1211 CF3OF Trifluoromethylhypofluorite 1A'Cs
1212 SiF5- silicon pentafluoride anion   
1213 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1214 PF5 Phosphorus pentafluoride 1A1'D3h
1215 SF5 Sulfur pentafluoride 2A1C4v
1216 SF5+ pentafluoro sulfur cation 1A1'D3h
1217 CF3CHO trifluoroacetaldehyde 1A'Cs
1218 CCl3CHO trichloroacetaldehyde 1A'Cs
1219 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1220 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1221 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1222 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1223 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1224 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1225 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1226 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1227 CF3COOH trifluoroacetic acid 1A'Cs
1228 C4H3ClO Furan, 2-chloro 1A'Cs
1229 C4H3ClO Furan,3-chloro 1A'Cs
1230 C4H8O2 Butanoic acid 1AC1
1231 C7H7 cycloheptatrienyl radical 2A2C2v
1232 C7H7+ cycloheptatrienyl cation 1A1'D7h
1233 C7H14 cycloheptane 1AC2
1234 CH(CN)3 tricyanomethane   
1235 HN=C=C(CN)2 Dicyanoketenimine   
1236 C6H15N triethylamine 1AC3
1237 C5H4O2 furfural 1A'OCCO cis
1238 C5H4O2 furfural 1A'OCCO trans
1239 C6H6O 2,5-Cyclohexadienone 1A1C2v
1240 HO2CCHNH2CH2OH Serine 1AC1
1241 C5H8O2 Acetylacetone 1AC2
1242 C7H10 Norbornene   
1243 C6H12O Oxepane   
1244 C3H7OC3H7 di-n-propyl ether 1A1C2v
1245 C3H7OC3H7 di-n-propyl ether 1AC2
1246 F2CCCF2 tetrafluoroallene   
1247 CF3COO- trifluoro acetate anion 1A'Cs
1248 CF3COF trifluoroacetyl fluoride 1A'Cs
1249 PF6 Hexafluorophosphate neutral 2B2C2v
1250 PF6- Hexafluorophosphate ion 1A1GOh
1251 SF6 Sulfur Hexafluoride 1A1GOh
1252 SeF6 Selenium hexafluoride 1A1GOh
1253 SF5Cl sulfur chloropentafluoride 1A1C4v
1254 CF3CHF2 pentafluoroethane 1A'Cs
1255 C8H6 Calicene 1A1C2v
1256 C8H6 benzocyclobutadiene 1A1C2v
1257 C8H6 Pentalene 1AgC2h
1258 C8H8 cubane 1A1GOh
1259 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1260 C8H16 cyclooctane 1A1D4d
1261 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1262 C6H12N2 Triethylenediamine 1A1D3
1263 S4N4 Tetrasulfur tetranitride   
1264 C6H5CHO benzaldehyde 1A'Cs
1265 C5H9NO2 Proline 1AC1
1266 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1267 C4F4 tetrafluorcyclobutadiene 1AGC2h
1268 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1269 CF3CF2Cl pentafluorochloroethane 1A'Cs
1270 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1271 C2Cl6 hexachloroethane 1A1gD3d
1272 C6H4F2 1,4-difluorobenzene 1AgD2h
1273 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1274 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1275 C6H4Cl2 1,4-dichlorobenzene   
1276 C6H5NO nitrosobenzene 1A'Cs
1277 C9H8 Indene 1A'Cs
1278 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1279 C9H12 n-propyl benzene 1A'Cs
1280 C9H20 Nonane 1A1C2v
1281 C(CN)4 tetracyanomethane 1A1Td
1282 C5H4N4 purine 1ACs
1283 C3H3N3O3 cyanuric acid 1A1'D3h
1284 CH3COC6H5 acetophenone 1AC1
1285 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1286 C3F6 hexafluoropropene   
1287 C6H3F3 Benzene trifluoride 123 1A1C2v
1288 C8H18O 1-Octanol   
1289 C10H8 Azulene 1A1C2v
1290 C10H8 naphthalene 1AgD2h
1291 C10H10 bullvalene   
1292 C6N4 Tetracyanoethylene 1AGD2h
1293 C10H22 Decane 1AGC2h
1294 C4F6 perfluorobutadiene 1AgC2h
1295 C4F6 perfluorobutadiene 1AC2
1296 B12H12-- Dodecahydrododecaborate(2-)   
1297 C12H8 biphenylene 1AgD2h
1298 C12H10 Heptalene 1AC2
1299 C6H12O6 Inositol 1A1GD3d
1300 S2F10 disulphur decafluoride   
1301 C13H10 Fluorene   
1302 C14H14 Bibenzyl 1AC2
1303 C12H10N2 azobenzene 1AGC2h
1304 C6H5COC6H5 benzophenone 1AC2
1305 C16H10 Pyrene 1AgD2h
1306 C19H16 Triphenylmethane 1AC3
1307 C24H12 Coronene 1A1GD6h
1308 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 k  
12 K- Potassium atom anion k-  
13 K+ Potassium atom cation k+  
14 Cu Copper atom cu  
15 Cu- Copper atom anion cu-  
16 Cu+ Copper atom cation cu+  
17 LiH- lithium hydride anion lih-  
18 NaH- sodium hydride anion nah-  
19 KH Potassium hydride kh  
20 KH+ Potassium hydrogen cation kh+  
21 CuH Copper monohydride cuh  
22 Be- Beryllium atom anion be-  
23 Mg- Magnesium atom anion mg-  
24 Ca Calcium atom ca  
25 Ca- Calcium atom anion ca-  
26 Ca+ Calcium atom cation ca+  
27 Zn Zinc atom zn  
28 Zn- Zinc atom anion zn-  
29 Zn+ Zinc atom cation zn+  
30 BeH- berylium monohydride anion beh-  
31 BeH+ beryllium monohydride cation beh+  
32 MgH- magnesium monohydride anion mgh-  
33 MgH+ magnesium monohydride cation mgh+  
34 ZnH Zinc monohydride znh  
35 CaH2 Calcium Hydride cah2  
36 ZnH2 Zinc hydride znh2  
37 B- Boron atom anion b-  
38 BH- boron monohydride anion bh-  
39 BH+ boron monohydride cation bh+  
40 AlH aluminum monohydride alh  
41 AlH- aluminum monohydride anion alh-  
42 AlH+ aluminum monohydride cation alh+  
43 BH2 boron dihydride bh2  
44 AlH2 aluminum dihydride alh2  
45 AlH2- aluminum dihydride anion alh2-  
46 AlH2+ aluminum dihydride cation alh2+  
47 BH3- boron trihydride anion bh3-  
48 AlH3+ aluminum trihydride cation alh3+  
49 AlH4- Aluminum tetrahydride anion alh4-  
50 C- Carbon atom anion c-  
51 Ti Titanium atom ti  
52 Ti- Titanium atom anion ti-  
53 Ti+ Titanium atom cation ti+  
54 Sn Tin atom sn  
55 Sn+ Tin cation sn+  
56 CH- methylidyne anion ch-  
57 CH+ Methylidyne cation ch+  
58 SiH2- silicon dihydride anion sih2-  
59 SiH2+ silicon dihydride cation sih2+  
60 SiH3- Silyl anion sih3-  
61 CH4+ Methane cation ch4+  
62 SiH4+ Silane cation sih4+  
63 SnH4 Stannane snh4  
64 N- Nitrogen atom anion n-  
65 P- Phosphorus atom anion p-  
66 P+ Phosphorus atom cation p+  
67 Sb Antimony atom sb  
68 NH Imidogen nh  
69 NH- Imidogen anion nh-  
70 NH+ imidogen cation nh+  
71 PH- phosphorus monohydride anion ph-  
72 PH+ phosphorus monohydride cation ph+  
73 SbH Antimony monohydride sbh  
74 ND2 Amidogen-d2 nd2  
75 NH2- amino anion nh2-  
76 PH2 Phosphino radical ph2  
77 PH2- Phosphino anion ph2-  
78 PH2+ Phosphino cation ph2+  
79 AsH2 Arsenic dihydride ash2  
80 ND3 Ammonia-d3 nd3  
81 SbH3 Stibine sbh3  
82 O- Oxygen atom anion o-  
83 Cr Chromium atom cr  
84 Te Tellurium atom te  
85 Te+ Tellurium atom cation te+  
86 DO Hydroxyl-d od  
87 DS Mercapto-d ds  
88 TeH Telluryl radical teh  
89 D2O Deuterium oxide d2o  
90 D2S Hydrogen sulfide-d2 d2s  
91 H2Te Hydrogen Telluride h2te  
92 Mn Manganese atom mn  
93 I Iodine atom iodine  
94 I- Iodine atom anion iodine-  
95 I+ Iodine atom cation iodine+  
96 DF Hydrofluoric acid-d df  
97 DCl Hydrochloric acid-d dcl  
98 HI Hydrogen iodide hi  
99 HI+ Hydrogen iodide cation hi+  
100 H2F+ dihydrogen fluoride cation h2f+  
101 H2I+ Iodonium h2i+  
102 Ne- Neon atom anion ne-  
103 Ar- Argon atom anion ar-  
104 Ar+ Argon atom cation ar+  
105 Fe Iron atom fe  
106 Xe Xenon atom xe  
107 NeH+ neon hydrogen cation neh+  
108 XeH+ Xenon, protonated xeh+  
109 Co Cobalt atom cobalt  
110 Ni Nickel atom ni  
111 Li2- lithium diatomic anion li2-  
112 NaLi- lithium sodium anion lina-  
113 NaLi+ lithium sodium cation lina+  
114 LiK Lithium Potassium lik  
115 NaK Sodium Potassium nak  
116 NaK+ Sodium Potassium diatomic cation nak+  
117 K2 Potassium diatomic k2  
118 Cu2 Copper diatomic cu2  
119 Be2- Beryllium diatomic anion be2-  
120 Be2+ Beryllium diatomic cation be2+  
121 Mg2- magnesium diatomic anion mg2-  
122 Mg2+ magnesium diatomic cation mg2+  
123 B2- Boron diatomic anion b2-  
124 Al2 Aluminum diatomic al2  
125 Al2- aluminum diatomic anion al2-  
126 Al2+ aluminum diatomic cation al2+  
127 BC- boron monocarbide anion bc-  
128 BC+ boron monocarbide cation bc+  
129 C2- carbon diatomic anion c2-  
130 SiC- silicon monocarbide anion sic-  
131 SiC+ silicon monocarbide cation sic+  
132 Si2 Silicon diatomic si2  
133 Si2- silcon diatomic anion si2-  
134 Si2+ silcon diatomic cation si2+  
135 C2H+ Ethynyl cation c2h+  
136 ZnCH2 Zinc methylene znch2  
137 CCH2 vinylidene vinylidene  
138 CuCH3 monomethyl copper cuch3  
139 ZnCH3 Zinc monomethyl znch3  
140 CH3CH methylmethylene ch3ch  
141 CH2SiH2 silaethylene ch2sih2  
142 C2H5+ Ethyl cation c2h5+  
143 CH3SiH3 methyl silane ch3sih3  
144 LiN+ Lithium Nitride cation lin+  
145 BeN- Beryllium mononitride anion ben-  
146 BN- boron nitride anion bn-  
147 AlN- aluminum mononitride anion aln-  
148 AlN+ aluminum mononitride cation aln+  
149 BN+ boron nitride cation bn+  
150 AlN Aluminum nitride aln  
151 CN+ Cyano cation cn+  
152 CP Carbon monophosphide cp  
153 CP- carbon monophosphide anion cp-  
154 CP+ carbon monophosphide cation cp+  
155 SiN Silicon nitride sin  
156 SiN- silicon mononitride anion sin-  
157 SiN+ silicon mononitride cation sin+  
158 SiP- Silicon monophosphide anion sip-  
159 SiP+ Silicon monophosphide cation sip+  
160 TiN Titanium mononitride tin  
161 PN- phosphorus nitride anion pn-  
162 PN+ phosphorus nitride cation pn+  
163 P2- phosphorus diatomic anion p2-  
164 P2+ phosphorus diatomic cation p2+  
165 SbN Antimony nitride sbn  
166 As2 Arsenic diatomic as2  
167 HNB hydrogen nitrogen boron hnb  
168 HNC hydrogen isocyanide hnc  
169 HCN- Hydrogen cyanide anion hcn-  
170 HCP Phosphaethyne hcp  
171 NNH Dinitrogen monohydride nnh  
172 HPO Hydrogen phosphorus oxide hpo  
173 HPO+ Hydrogen phosphorus oxide cation hpo+  
174 CNH2+ N-protonated hydrogen isocyanide cnh2+  
175 H2CN+ hydrocyanonium cation h2cn+  
176 HCNH+ N-protonated HCN hcnh+  
177 P2H4 Diphosphine p2h4  
178 CH3PH2 Methyl phosphine ch3ph2  
179 CH3NH3+ protonated methylamine ch3nh3+  
180 LiO- lithium oxide anion lio-  
181 LiO+ lithium oxide cation lio+  
182 NaO- sodium oxide anion nao-  
183 NaO+ sodium oxide cation nao+  
184 KO Potassium monoxide ko  
185 KO+ Potassium monoxide cation ko+  
186 CuO Copper Monoxide cuo  
187 BeO- Beryllium monoxide anion beo-  
188 BeS beryllium sulfide bes  
189 MgO magnesium oxide mgo  
190 MgO- magnesium oxide anion mgo-  
191 MgO+ magnesium oxide cation mgo+  
192 MgS magnesium sulfide mgs  
193 MgS- magnesium sulfide anion mgs-  
194 MgS+ magnesium sulfide cation mgs+  
195 ZnO zinc monoxide zno  
196 ZnS Zinc sulfide zns  
197 BeS- Beryllium monosulfide anion bes-  
198 BeS+ Beryllium monosulfide cation bes+  
199 BO- boron monoxide anion bo-  
200 AlO Aluminum monoxide alo  
201 AlO- Aluminum monoxide anion alo-  
202 AlO+ aluminum monoxide cation alo+  
203 BS boron sulfide bs  
204 BS- boron monosulfide anion bs-  
205 BS+ boron monosulfide cation bs+  
206 AlS Aluminum sulfide als  
207 AlS- aluminum monosulfide anion als-  
208 AlS+ aluminum monosulfide cation als+  
209 BO+ boron monoxide cation bo+  
210 CS carbon monosulfide cs  
211 CS- carbon monosulfide anion cs-  
212 CS+ carbon monosulfide cation cs+  
213 SiO- silicon monoxide anion sio-  
214 SiO+ silicon monoxide cation sio+  
215 SiS- silicon monosulfide anion sis-  
216 SiS+ silicon monosulfide cation sis+  
217 CSe- Carbon monoselenide anion cse-  
218 CSe+ Carbon monoselenide cation cse+  
219 NS+ nitrogen sulfide cation ns+  
220 PO- phosphorus monoxide anion po-  
221 PO+ phosphorus monoxide cation po+  
222 PS- phosphorus monosulfide anion ps-  
223 PS+ phosphorus monosulfide cation ps+  
224 AsO Arsenic monoxide aso  
225 SO- sulfur monoxide anion so-  
226 S2- sulfur diatomic anion s2-  
227 S2+ sulfur diatomic cation s2+  
228 SeO- selenium monoxide anion seo-  
229 SeO+ selenium monoxide cation seo+  
230 SeS Selenium monosulfide ses  
231 SeS- selenium monosulfide anion ses-  
232 SeS+ selenium monosulfide cation ses+  
233 TeO Tellurium monoxide teo  
234 Se2- selenium diatomic anion se2-  
235 Se2+ selenium diatomic cation se2+  
236 Te2 Tellurium diatomic te2  
237 NaOH sodium hydroxide naoh  
238 KOH Potassium hydroxide koh  
239 MgOH magnesium hydroxide mgoh  
240 CaOH Calcium monohydroxide caoh  
241 HCS Thioformyl radical hcs  
242 HCS- Thioformyl anion hcs-  
243 HCS+ Thioformyl cation hcs+  
244 HNO- Nitrosyl hydride anion hno-  
245 HNS Sulfur imide hns  
246 HO2- Hydroperoxy anion ho2-  
247 CH3O Methoxy radical ch3o  
248 CH3S thiomethoxy ch3s  
249 CH3SeH Methane selenol ch3seh  
250 H2ONH3 Water Ammonia Dimer h2onh3  
251 LiCl- lithium chloride anion licl-  
252 LiCl+ lithium chloride cation licl+  
253 NaF- sodium fluoride anion naf-  
254 KF Potassium Fluoride kf  
255 NaCl- sodium chloride anion nacl-  
256 NaCl+ sodium chloride cation nacl+  
257 KCl Potassium Chloride kcl  
258 CuF Copper monofluoride cuf  
259 LiBr- lithium bromide anion libr-  
260 LiBr+ lithium bromide cation libr+  
261 CuCl Copper monochloride cucl  
262 NaBr Sodium Bromide nabr  
263 NaBr- sodium bromide anion nabr-  
264 NaBr+ sodium bromide cation nabr+  
265 KBr Potassium Bromide kbr  
266 LiI Lithium Iodide lii  
267 NaI Sodium Iodide nai  
268 KI Potassium Iodide ki  
269 LiF- lithium fluoride anion lif-  
270 BeF Beryllium monofluoride bef  
271 BeF+ Beryllium monofluoride cation bef+  
272 BeCl beryllium monochloride becl  
273 MgF Magnesium monofluoride mgf  
274 MgF- magnesium fluoride anion mgf-  
275 CaF Calcium monofluoride caf  
276 MgCl magnesium monochloride mgcl  
277 MgCl- magnesium monochloride anion mgcl-  
278 MgCl+ magnesium monochloride cation mgcl+  
279 CaCl calcium monochloride cacl  
280 ZnF- Zinc monofluoride anion znf-  
281 ZnF+ Zinc monofluoride cation znf+  
282 ZnCl Zinc monochloride zncl  
283 BeCl- beryllium monochloride anion becl-  
284 BeCl+ beryllium monochloride cation becl+  
285 BF- Boron monofluoride anion bf-  
286 BF+ Boron monofluoride cation bf+  
287 AlF- Aluminum monofluoride anion alf-  
288 AlF+ Aluminum monofluoride cation alf+  
289 BCl boron monochloride bcl  
290 BCl- boron monochloride anion bcl-  
291 BCl+ boron monochloride cation bcl+  
292 AlCl- aluminum monochloride anion alcl-  
293 AlCl+ aluminum monochloride cation alcl+  
294 AlI Aluminum monoiodide ali  
295 CF- carbon monofluoride anion cf-  
296 CF+ carbon monofluoride cation cf+  
297 CCl carbon monochloride ccl  
298 CCl- carbon monochloride anion ccl-  
299 CCl+ carbon monochloride cation ccl+  
300 SiCl- silicon monochloride anion sicl-  
301 SiCl+ silicon monochloride cation sicl+  
302 NF nitrogen fluoride nf  
303 NF- nitrogen monofluorine anion nf-  
304 NF+ nitrogen monofluoirde cation nf+  
305 NCl- nitrogen monochloride anion ncl-  
306 NCl+ nitrogen monochloride cation ncl+  
307 PF phosphorus monofluoride pf  
308 PF- phosphorus monofluoride anion pf-  
309 PF+ phosphorus monofluoride cation pf+  
310 PCl phosphorus chloride pcl  
311 PCl- phosphorus monochloride anion pcl-  
312 PCl+ phosphorus monochloride cation pcl+  
313 SbF Antimony monofluoride sbf  
314 SbCl Antimony monochloride sbcl  
315 FO- flourine oxide anion fo-  
316 FO+ fluorine monoxide cation fo+  
317 ClO- chlorine monoxide anion clo-  
318 SF- sulfur monofluoride anion sf-  
319 SCl- sulfur monochloride anion scl-  
320 IO Iodine monoxide io  
321 ClF- clorine monofluoride anion clf-  
322 BrF- bromine fluoride anion brf-  
323 BrF+ bromine fluoride cation brf+  
324 BrCl- bromine chloride anion brcl-  
325 BrCl+ bromine chloride cation brcl+  
326 IF Iodine monofluoride if  
327 ICl Iodine monochloride icl  
328 IBr Iodine monobromide ibr  
329 I2 Iodine diatomic i2  
330 I2+ Iodine diatomic cation i2+  
331 DOCl Hypochlorous acid-d docl  
332 HOI Hypoiodous acid hoi  
333 FHF Hydrogen difluoride fhf  
334 NH2F monofluoroamine nh2f  
335 H2F2 Hydrogen fluoride dimer h2f2  
336 CH3I methyl iodide ch3i  
337 SiH3I Silyl Iodide sih3i  
338 C3+ carbon trimer cation c3+  
339 C3H3 Propargyl radical propargyl  
340 C3H3- Propargyl anion c3h3-  
341 C3H3+ cyclopropenyl cation cpr+  
342 C3H3+ Propargyl cation c3h3+  
343 Zn(CH3)2 dimethyl zinc dmz  
344 SiH2(CH3)2 dimethylsilane dms  
345 KCN Potassium cyanide kcn  
346 CuCN Copper cyanide cucn  
347 N3- azide anion n3-  
348 HCNN diazomethyl radical hcnn  
349 CH2N2 diazirine ch2n2  
350 CH2NN diazomethane ch2nn  
351 CH3NC methyl isocyanide ch3nc  
352 NHCHNH2 aminomethanimine cn2h4  
353 C2H5N Aziridine c2h5n  
354 CH2CHNH2 aminoethene aminoethene  
355 CH2NCH3 N-methylmethanimine nmm  
356 NH2BHNH2 diaminoborane nh2bhnh2  
357 CH3NHCH3 Dimethylamine ch3nhch3  
358 NH2CH2NH3+ diaminoethane, protonated pdam  
359 CNO- fulminate cno-  
360 NCO- cyanate nco-  
361 SCN thiocyanato radical scn  
362 SCN- thiocyanide anion scn-  
363 BO2 Boron dioxide bo2  
364 BO2- Boron dioxide anion bo2-  
365 BO2+ Boron dioxide cation bo2+  
366 N2O+ Nitrous oxide cation n2o+  
367 CO2- Carbon dioxide anion co2-  
368 OCS+ Carbonyl sulfide cation cos+  
369 SiO2 silicon dioxide sio2  
370 CS2+ Carbon disulfide cation cs2+  
371 SCTe Carbon sulfide Telluride scte  
372 NO2- Nitrogen dioxide anion no2-  
373 PO2 Phosphorus dioxide po2  
374 PO2- Phosphorus dioxide anion po2-  
375 PO2+ Phosphorus dioxide cation po2+  
376 O3- Ozone anion o3-  
377 O3+ Ozone cation o3+  
378 SO2- Sulfur dioxide anion so2-  
379 SO2+ Sulfur dioxide cation so2+  
380 TeO2 Tellurium Dioxide teo2  
381 CS2H+ Carbon disulfide, protonated cs2h+  
382 HNCO Isocyanic acid hnco  
383 HOCN cyanic acid hocn  
384 HCO2- formate anion hco2-  
385 HNNO nitrosoazane hnno  
386 HOCO+ Hydrocarboxyl cation hoco+  
387 HNO2 Nitrous acid hno2  
388 HNO2+ nitrous acid cation hno2+  
389 CH2CO+ Ketene cation ch2co+  
390 HCCOH ethynol hccoh  
391 CH2O2 Dioxirane diox  
392 CH2CHO Vinyloxy radical ch2cho  
393 CH3CO Acetyl radical ch3co  
394 CH3CO- Acetyl anion ch3co-  
395 CH3CO+ acetyl cation ch3co+  
396 CH2OOH CH2OOH radical ch2ooh  
397 CH3OO methylperoxy radical ch3oo  
398 CH3OO- methylperoxy anion ch3oo-  
399 CH3OO+ methylperoxy cation ch3oo+  
400 CH2CHOH ethenol ch2choh  
401 NH3CHO+ Formamide, N-Protonated nh3cho+  
402 CH3OOH Methyl peroxide ch3ooh  
403 H2OH2CO water formaldehyde dimer h2oh2co  
404 CH3OHH2O methanol water dimer ch3ohh2o  
405 H2OCH3OH water methanol dimer h2och3oh  
406 ZnF2 Zinc difluoride znf2  
407 FCN Cyanogen fluoride fcn  
408 ClCN chlorocyanogen clcn  
409 ICN Cyanogen iodide icn  
410 MgCl2 Magnesium dichloride mgcl2  
411 ZnCl2 Zinc dichloride zncl2  
412 CaF2 Calcium difluoride caf2  
413 BrNO Nitrosyl bromide brno  
414 INO Nitrosyl iodide ino  
415 CF2- Difluoromethylene anion cf2-  
416 CF2+ Difluoromethylene cation cf2+  
417 CCl2 dichloromethylene ccl2  
418 CCl2- dichloromethylene anion ccl2-  
419 CCl2+ dichloromethylene cation ccl2+  
420 SiCl2 Dichlorosilylene sicl2  
421 FOO Dioxygen monofluoride radical foo  
422 ClOO chloroperoxy radical cloo  
423 ClOO+ chloroperoxy cation cloo+  
424 OClO+ Chlorine dioxide cation oclo+  
425 ClS2 Sulfur chloride cls2  
426 NF2 Difluoroamino radical nf2  
427 NF2+ Difluoroamino cation nf2+  
428 F2O Difluorine monoxide f2o  
429 SF2+ sulfur difluoride cation sf2+  
430 Cl2O Dichlorine monoxide cl2o  
431 BrOCl Bromine hypochlorite brocl  
432 BrOBr Bromine oxide brobr  
433 I3- triiodide i3-  
434 HCCF+ fluoroacetylene cation hccf+  
435 HFCO formyl fluoride hfco  
436 COHCl Formyl chloride cohcl  
437 COHBr Formyl bromide cohbr  
438 BHF2 Difluoroborane bhf2  
439 BHCl2 Borane, dichloro- bhcl2  
440 HOClO Chlorous acid hoclo  
441 CH2FCl fluorochloromethane ch2fcl  
442 CH2FI fluoroiodomethane ch2fi  
443 CH2ClI chloroiodomethane ch2cli  
444 CH2BrI bromoiodomethane ch2bri  
445 CH2I2 Diiodomethane ch2i2  
446 CH2CHF+ fluoroethene cation ch2chf+  
447 C2H3Cl Ethene, chloro- ch2chcl  
448 C2H3Br vinyl bromide c2h3br  
449 C2H3I Vinyl iodide c2h3i  
450 C2H5F fluoroethane c2h5f  
451 CH3CH2Cl Ethyl chloride c2h5cl  
452 CH3SiFH2 fluoromethylsilane ch3sifh2  
453 C2H5I Ethyl iodide c2h5i  
454 XeF2 Xenon difluoride xef2  
455 C4+ Carbon tetramer cation c4+  
456 C2H3CCH 1-Buten-3-yne c2h3cch  
457 H2CCCCH2 Butatriene h2cccch2  
458 C4H6 Cyclobutene c822355  
459 C4H6 Methylenecyclopropane c6142730  
460 CH2CCHCH3 1,2-Butadiene butad12  
461 CH3CCCH3 2-Butyne c503173  
462 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
463 CH3CHCHCH3 2-Butene, (E)- bute2e  
464 CH3CHCHCH3 2-Butene, (Z)- bute2z  
465 B(CH3)3 trimethylborane bme3  
466 Al(CH3)3 trimethyl aluminum tma  
467 C(CH3)3 Tert-butyl radical tbutyl  
468 CH2CH(CH3)2 Isobutyl radical isobutyl  
469 CH3CHCH2CH3 2-Butyl radical butyl2  
470 CH3CH(CH3)CH3 Isobutane isobutane  
471 SiH(CH3)3 trimethylsilane trimsi  
472 C2N2+ Cyanogen cation c2n2+  
473 P4 Phosphorus tetramer p4  
474 HCCCN Cyanoacetylene hcccn  
475 C3H3N acrylonitrile ch2chcn  
476 C3H7N Cyclopropylamine cpram  
477 C3H7N Azetidine azet  
478 C2H8N2 Ethylenediamine ethdiam  
479 CH3NHNHCH3 dimethyl hydrazine dmh  
480 CH3CH(NH2)CH3 2-Propanamine pram2  
481 N(CH3)3 Trimethylamine trimeam  
482 As(CH3)3 trimethyl arsine tmas  
483 Li2O2 dilithium dioxide li2o2  
484 K2O2 dipotassium dioxide k2o2  
485 B2O2 Diboron dioxide b2o2  
486 CO3-- carbonate co3--  
487 NO3 Nitrogen trioxide no3  
488 SO3- Sulfur trioxide anion so3-  
489 SO3+ Sulfur trioxide cation so3+  
490 TeO3 Tellurium trioxide teo3  
491 HCO3- bicarbonate anion hco3-  
492 C2H2CO cyclopropenone c2h2co  
493 HCCCHO 2-propynal hcccho  
494 C2H2O2+ Ethanedial cation c2h2o2+  
495 H2CS3 thiocarbonic acid h2cs3  
496 CH3COO- acetate anion ch3coo-  
497 CH3ONO Methyl nitrite ch3ono  
498 H3BO3 Boric acid h3bo3  
499 C3H4O 2-Propyn-1-ol c107197  
500 C3H4O allenol c9000071  
501 C3H4O Cyclopropanone cpone  
502 C3H4O Methylketene c6004440  
503 NH2CONH2+ Urea cation urea+  
504 NH2CSNH2 Thiourea thiourea  
505 C2H4O2 1,3-dioxetane c2h4o2  
506 CH3COOH Acetic acid ch3cooh  
507 CH3OCHO methyl formate ch3ocho  
508 CHOCH2OH hydroxy acetaldehyde haa  
509 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
510 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
511 HCOOHH2O Formic acid water dimer hcoohh2o  
512 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
513 CH3CONH2 Acetamide acetamide  
514 C3H6O Propylene oxide prox  
515 C3H6S Thietane thietane  
516 C3H6S Thiirane, methyl- methiirane  
517 C2H6O2 1,2-Ethanediol ethdiol  
518 CH3OOCH3 dimethylperoxide dmp  
519 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
520 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
521 CH3COHCH3+ acetone, protonated acetoneh+  
522 CH3CHOHCH3 Isopropyl alcohol isoproh  
523 C3H7SH 1-Propanethiol prsh  
524 CH3CHSHCH3 2-Propanethiol isoprsh  
525 CH3SCH2CH3 Ethane, (methylthio)- etsme  
526 H2OCH3OCH3 water dimethylether dimer h2och3och3  
527 Na2F2 Sodium Fluoride Dimer na2f2  
528 Na2Cl2 Disodium dichloride na2cl2  
529 C2F2 difluoroacetylene c2f2  
530 C2Cl2 dichloroacetylene c2cl2  
531 C2Cl2+ dichloroacetylene cation c2cl2+  
532 ClNO2 Nitryl chloride clno2  
533 BrONO Bromine nitrite brono  
534 N2F2 (Z)-Difluorodiazene n2f2_z  
535 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
536 COFCl Carbonic chloride fluoride cofcl  
537 CCl2O Phosgene cl2co  
538 COBr2 Carbonic dibromide cobr2  
539 BF3- Borane, trifluoro- anion bf3-  
540 AlF2Cl Aluminum chloride difluoride alclf2  
541 AlFCl2 Aluminum dichloride fluoride alcl2f  
542 AlCl3 Aluminum trichloride alcl3  
543 AlBr3 Aluminum Bromide albr3  
544 ClO3 Chlorine trioxide clo3  
545 ClO3- chlorate anion clo3-  
546 BrO3- Bromate anion bro3-  
547 CF3 Trifluoromethyl radical cf3  
548 CCl3 Trichloromethyl radical ccl3  
549 CCl3- Trichloromethyl anion ccl3-  
550 CCl3+ Trichloromethyl cation ccl3+  
551 SiCl3 trichlorosilyl radical sicl3  
552 SiCl3+ trichlorosilyl cation sicl3+  
553 FSSF Difluorodisulfane fssf  
554 S2F2 Thio-thionyl fluoride s2f2  
555 SOCl2 thionyl chloride socl2  
556 SeOCl2 selenium oxychloride seocl2  
557 NF3- Nitrogen trifluoride anion nf3-  
558 NF3+ Nitrogen trifluoride cation nf3+  
559 PF3 Phosphorus trifluoride pf3  
560 AsF3 Arsenic trifluoride asf3  
561 PCl3 Phosphorus trichloride pcl3  
562 SbF3 Antimony Trifluoride sbf3  
563 SbCl3 Antimony Trichloride sbcl3  
564 AsBr3 Arsenic tribromide asbr3  
565 NI3 Nitrogen triiodide ni3  
566 PI3 Phosphorus triiodide pi3  
567 ClSSCl Disulfur dichloride s2cl2  
568 BrF3 Bromine trifluoride brf3  
569 IF3 iodone trifluoride if3  
570 CHF2Cl difluorochloromethane chf2cl  
571 CHFCl2 fluorodichloromethane chfcl2  
572 SiHCl3 Trichlorosilane sihcl3  
573 CHF2I difluoroiodomethane chf2i  
574 CHFClI fluorochloroiodomethane chfcli  
575 CHCl2I dichloroiodomethane chcl2i  
576 CHClBr2 Methane, dibromochloro- chclbr2  
577 CHBr3 bromoform chbr3  
578 CHI3 Iodoform chi3  
579 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
580 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
581 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
582 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
583 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
584 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
585 C2H2Br2 1,1-dibromoethene c2h2br2  
586 CH2FCHO Fluoroacetaldehyde ch2fcho  
587 CH3COF Acetyl fluoride ch3cof  
588 CH3COCl Acetyl Chloride ch3cocl  
589 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
590 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
591 CH2CFCH3 2-fluoropropene 2fpro  
592 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
593 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
594 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
595 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
596 C3H9O+ trimethyl oxonium cation c3h9o+  
597 C5H5- cylopentadienyl anion c5h5-  
598 C5H6 1,3-Cyclopentadiene c542927  
599 C5H6 1-Buten-3-yne, 2-methyl- c78808  
600 C5H6 3-Penten-1-yne, (E)- c2004695  
601 C5H6 3-Penten-1-yne, (Z)- c1574409  
602 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
603 C5H6 Cyclopropylacetylene c6746947  
604 C5H7 1,3-pentadienyl radical pdyl  
605 C5H7 cyclopentenyl radical cpyl  
606 C5H8 1,2-Butadiene, 3-methyl- c598254  
607 C5H8 1,2-Pentadiene c591957  
608 C5H8 1,3-Butadiene, 2-methyl- c78795  
609 C5H8 1,3-Pentadiene, (E)- c2004708  
610 C5H8 1,4-Pentadiene c591935  
611 C5H8 2,3-Pentadiene c591968  
612 C5H8 Cyclobutane, methylene- c1120565  
613 C5H8 Cyclopentene c142290  
614 CH3CCCH2CH3 2-Pentyne 2pentyne  
615 C5H10 1-Butene, 2-methyl- c563462  
616 C5H10 2-Butene, 2-methyl- c513359  
617 C5H10 2-Pentene, (E)- c646048  
618 C5H10 2-Pentene, (Z)- c627203  
619 C5H10 Cyclopentane c287923  
620 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
621 C5H11 2-Methylbut-2-yl radical c4348350  
622 C5H12 Butane, 2-methyl- buta2  
623 C5H12 Pentane pentane  
624 C5H12 Propane, 2,2-dimethyl- neopentane  
625 Si(CH3)4 tetramethylsilane tms  
626 N2O3 Dinitrogen trioxide n2o3  
627 C3H2N2 Malononitrile c3h2n2  
628 C2H3N3 1H-1,2,4-Triazole c288880  
629 C3H4N2 1H-Pyrazole 1hpyraz  
630 C4H5N (E)-2-Butenenitrile c627269  
631 C4H5N (Z)-2-Butenenitrile c1190767  
632 C4H5N 2H-pyrrole pyrrole2  
633 C4H5N 3H-pyrrole pyrrole3  
634 C4H5N Cyclopropanecarbonitrile c5500210  
635 CH2CHCH2CN Allylcyanide ch2chch2cn  
636 C3H6N2 3-Aminopropionitrile c151188  
637 C5H8 Bicyclo[2.1.0]pentane c185944  
638 C5H8 Spiropentane c157404  
639 C4H9N Cyclobutylamine cbam  
640 C4H9N Pyrrolidine pyrrolidine  
641 C3H10N2 1,2-Diaminopropane diampr12  
642 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
643 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
644 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
645 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
646 C3O2+ Carbon suboxide cation c3o2+  
647 CaCO3 Calcium Carbonate caco3  
648 PO4--- phosphate po4---  
649 SO4-- sulfate so4--  
650 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
651 H2SO4 Sulfuric acid h2so4  
652 CH3C(O)OO acetyl peroxy radical ch3coo2  
653 CH3NO3 Methyl nitrate ch3no3  
654 C4H4O+ Furan cation furan+  
655 C4H4S Thiophene furans  
656 C3H4O2 β–Propiolactone beta  
657 C3H4O2 2-Propenoic acid propenoic2  
658 C3H4O2 propanedial propanedial  
659 C3H4O2 propenalol propenalol  
660 C2H4O3 trioxolane124 triox  
661 HOCH2COOH Hydroxyacetic acid hac  
662 CH2CHCONH2 Acrylamide c79061  
663 CH5N3S Hydrazinecarbothioamide c79196  
664 H2NCH2COOH Glycine glycine  
665 C4H6O cis-2-butenal butenal2c  
666 C4H6O Cyclobutanone cbutone  
667 C4H6O Furan, 2,3-dihydro- furan23h  
668 C4H6O Furan, 2,5-dihydro- furan25h  
669 CHOCHCHCH3 2-Butenal butenal2  
670 C4H6S Thiophene, 2,3-dihydro- thiop23h  
671 C4H6S Thiophene, 2,5-dihydro- thiop25h  
672 C2H6N2O Urea, methyl- c598505  
673 C3H6O2 1,3-Dioxolane dioxolane  
674 CH3COOCH3 methyl acetate aame  
675 CH3SSSCH3 dimethyl trisulfide c2h6s3  
676 C3H7NO dimethylformamide dmf  
677 C3H7NO Propanamide propanam  
678 C2H3OC2H5 Ethene, ethoxy- c109922  
679 C4H8O Cyclobutanol c2919235  
680 C4H8O Furan, tetrahydro- thf  
681 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
682 CH3COCH2CH3 2-Butanone buta2one  
683 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
684 CHOCH2CH2CH3 Butanal butanal  
685 C3H8O2 1,3-Propanediol c504632  
686 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
687 C3H8O2 Methane, dimethoxy- c109875  
688 C3H8O2 Propylene glycol c57556  
689 C3H8S2 1,3-Propanedithiol c109808  
690 C4H10O 1-Propanol, 2-methyl- c78831  
691 C4H10O 2-Butanol, (.+/-.)- butanol2  
692 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
693 C4H10O Propane, 2-methoxy- c598538  
694 C4H10O+ 1-Butanol cation butanol1+  
695 C2H5SC2H5 Diethyl sulfide etset  
696 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
697 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
698 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
699 FNO3 Fluorine nitrate fno3  
700 TiCl4 Titanium tetrachloride ticl4  
701 ClO4- perchlorate anion clo4-  
702 BF4- tetrafluoroboron anion bf4-  
703 ClFO3 Perchloryl fluoride clfo3  
704 SO2Cl2 Sulfuryl chloride so2cl2  
705 F3NO Nitrogen trifluoride oxide f3no  
706 F3PO Phosphoryl fluoride pf3o  
707 Cl3PO Phosphoryl chloride pcl3o  
708 CF4 Carbon tetrafluoride cf4  
709 SiF4 Silicon tetrafluoride sif4  
710 CFCl3 Trichloromonofluoromethane cfcl3  
711 CCl4+ Carbon tetrachloride cation ccl4+  
712 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
713 SiCl4 Silane, tetrachloro- sicl4  
714 CF3I trifluoroiodomethane cf3i  
715 CCl3I trichloroiodomethane ccl3i  
716 CFClBrI fluorochlorobromoiodomethane cfclbri  
717 CF2I2 difluorodiiodomethane cf2i2  
718 CCl2I2 dichlorodiiodomethane ccl2i2  
719 CBr3I tribromoiododmethane cbr3i  
720 CI4 tetraiodomethane ci4  
721 SiI4 silicon tetraiodide sii4  
722 C2HF3 Trifluoroethylene c2hf3  
723 C2HF3+ Trifluoroethylene cation c2hf3+  
724 CHClCCl2 Trichloroethylene chclccl2  
725 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
726 HSO3F Fluorosulfonic acid hso3f  
727 CHClCCHCl 1,3-dichloroallene chclcchcl  
728 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
729 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
730 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
731 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
732 NH3BCl3 Amminetrichloroboron nh3bcl3  
733 C3H5ClO Oxirane, (chloromethyl)- c106898  
734 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
735 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
736 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
737 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
738 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
739 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
740 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
741 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
742 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
743 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
744 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
745 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
746 C4H9F 1-fluorobutane butaf1  
747 CH3CHFCH2CH3 2-fluorobutane butaf2  
748 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
749 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
750 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
751 XeF4 Xenon tetrafluoride xef4  
752 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
753 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
754 C6H4 Benzyne benzyne  
755 C6H5 phenyl phenyl  
756 C6H6 2,4-Hexadiyne hexadiyne  
757 C6H6 3,4-Dimethylenecyclobutene cb34m  
758 C6H6+ Benzene cation c6h6+  
759 C6H8 (E)-hexa-1,3,5-triene c821078  
760 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
761 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
762 C6H8 1,3-Cyclohexadiene cyhexadiene13  
763 C6H8 1,4-Cyclohexadiene cyhexadiene14  
764 C6H8 3-Methylenecyclopentene c930267  
765 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
766 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
767 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
768 C6H10 1,3-Hexadiene, (E)- hexdi13e  
769 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
770 C6H10 1,4-Hexadiene, (E)- hexdi14t  
771 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
772 C6H10 1-Butyne, 3,3-dimethyl- c917920  
773 C6H10 1-Hexyne hexyne1  
774 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
775 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
776 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
777 C6H10 2-Hexyne c764352  
778 C6H10 cyclohexene cyclohexene  
779 C6H10 Cyclopentene, 1-methyl- c693890  
780 C6H10 Cyclopentene, 3-methyl- c1120623  
781 C6H10 Cyclopentene, 4-methyl- c1759815  
782 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
783 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
784 C6H12 (E)-3-methylpent-2-ene c616126  
785 C6H12 (Z)-3-methylpent-2-ene c922623  
786 C6H12 2,3-dimethyl-but-2-ene tmeet  
787 C6H12 3-methylenepentane c760214  
788 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
789 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
790 C6H12 Cyclohexane cyclohexane  
791 C6H12 Cyclopentane, methyl- c96377  
792 C6H12 Ethylcyclobutane c4806615  
793 C6H14 Butane, 2,2-dimethyl- buta22  
794 C6H14 Butane, 2,3-dimethyl- buta23  
795 C6H14 Hexane hexane  
796 C6H14 Pentane, 2-methyl- penta2  
797 C6H14 Pentane, 3-methyl- penta3  
798 C4N2 2-Butynedinitrile c4n2  
799 C2H2N4 sym-tetrazine ttz  
800 C3H3N3 1,3,5-Triazine triazine135  
801 CH3N5 5-Aminotetrazole c4418615  
802 C4H4N2 1,3-Diazine diazine13  
803 C4H4N2 Pyrazine pyrazine  
804 C4H4N2 Pyridazine pyridazine  
805 C4H4N2 Succinonitrile c110612  
806 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
807 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
808 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
809 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
810 C5H5N E-2,4-pentadienenitrile bdcn  
811 C5H5N Pyridine pyridine  
812 B3N3H6 borazine borazine  
813 C6H6 Fulvene fulvene  
814 C4H6N2 1H-Imidazole, 2-methyl- c693981  
815 C5H7N (E)-2-Pentenenitrile c26294984  
816 C5H7N (E)-3-Pentenenitrile c16529661  
817 C5H7N (Z)-2-Pentenenitrile c25899507  
818 C5H7N 1H-Pyrrole, 1-methyl- c96548  
819 C5H7N Cyclobutanecarbonitrile c4426113  
820 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
821 C5H9N Butanenitrile, 2-methyl- c18936179  
822 C5H9N Pentanenitrile c110598  
823 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
824 C5H11N Cyclopentanamine cypentam  
825 C5H11N Piperidine piper  
826 C4H12N2 1,2-Butanediamine c4426486  
827 C4H12N2 2-Methyl-1,2-propanediamine c811938  
828 Li2CO3 Lithium Carbonate li2co3  
829 C2O4-- oxalate anion c2o4  
830 N2O4 Dinitrogen tetroxide n2o4  
831 C2H3NO3 Oxamic acid oxamic  
832 C4H4O2 2(5H)-Furanone furanone  
833 C4H4O2 2-Oxetanone, 4-methylene- c674828  
834 C2H4N2O2 Oxalamide oxalamide  
835 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
836 C3H4S3 1,3-Dithiolane-2-thione c822388  
837 C4H5NO 3-Methylisoxazole isox3m  
838 C4H5NO Isoxazole, 5-methyl- c5765446  
839 C4H5NS 4-Methylthiazole c693958  
840 C5H6S Thiophene, 2-methyl- c554143  
841 C5H6S Thiophene, 3-methyl- c616444  
842 C4H6O2 2,3-Butanedione c431038  
843 C4H6O2 2-Propenoic acid, methyl ester c96333  
844 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
845 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
846 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
847 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
848 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
849 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
850 C4H6OS Vinyl sulfoxide c1115157  
851 CH6N4S Carbonothioic dihydrazide thiacarb  
852 C2H6N2O2 (E)-Azodioxymethane c37765154  
853 C2H6N2O2 Dimethylnitroamine c4164287  
854 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
855 C2H6O3S Sulfurous acid, dimethyl ester c616422  
856 C4H7NO 2-Pyrrolidinone c616455  
857 C4H7NO Methacrylamide c79390  
858 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
859 HCONH2CN2H4 formamide aminomethanimine dimer d13  
860 CH3CH(CH3)ONO Isopropyl nitrite c541424  
861 CH3CH(NH2)COOH Alanine alanine  
862 CH3NHCH2COOH Sarcosine sarcosine  
863 NH2CH2CH2COOH β–alanine betaalanine  
864 NH2COOC2H5 Urethane urethane  
865 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
866 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
867 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
868 NH2CONHC2H5 Urea, ethyl- c625525  
869 C4H8O2 1,3-Dioxane dioxan13  
870 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
871 C4H8O2 1,4-Dioxane dioxan14  
872 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
873 C4H8OS s-Ethyl thioacetate c625605  
874 C3H8O3 1,2,3-Propanetriol glycerin  
875 C3H8O2S (Methylsulfonyl)ethane c594434  
876 C4H9NO Butanamide c541355  
877 C4H9NO Propanamide, 2-methyl- c563837  
878 C5H10O 2-Butanone, 3-methyl- c563804  
879 C5H10O 2H-Pyran, tetrahydro- c142687  
880 C5H10O 2-Pentanone mpk  
881 C5H10O Cyclopentanol c96413  
882 C5H10O Oxetane, 3,3-dimethyl- c6921353  
883 C5H10O Pentanal pal  
884 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
885 C5H10S 3-Ethylthio-1-propene c5296628  
886 C5H10S Cyclopentanethiol c1679078  
887 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
888 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
889 C4H10O2 1,1-Dimethoxyethane c534156  
890 C4H10O2 1,3-Butanediol budiol13  
891 C4H10O2 1,4-Butanediol budiol14  
892 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
893 C4H10OS Diethyl sulfoxide c70291  
894 C4H10S2 1,4-Butanedithiol budisl14  
895 C4H11NO Diethylhydroxylamine c3710847  
896 C5H12O 1-Butanol, 2-methyl- c137326  
897 C5H12O 1-Butanol, 3-methyl- c123513  
898 C5H12O 1-Pentanol pentanol1  
899 C5H12O 2-Butanol, 3-methyl- c598754  
900 C5H12O 2-Pentanol peol2  
901 C5H12O 3-Pentanol pentan3ol  
902 C5H12O Butane, 1-methoxy- meobu  
903 C5H12O Propane, 1-ethoxy- proet  
904 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
905 C5H12S 1-Butanethiol, 2-methyl- c1878188  
906 C5H12S 1-Butanethiol, 3-methyl- c541311  
907 C5H12S 1-Pentanethiol c110667  
908 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
909 C5H12S 2-Butanethiol, 2-methyl- c1679090  
910 C5H12S 2-Butanethiol, 3-methyl- c2084186  
911 C5H12S Butane, 1-(methylthio)- c628295  
912 C5H12S Ethyl propyl sulfide c4110503  
913 C5H12S Propane, 2-(ethylthio)- c5145993  
914 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
915 CF3CN Acetonitrile, trifluoro- cf3cn  
916 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
917 B2F4 Diboron tetrafluoride b2f4  
918 C2F4 Tetrafluoroethylene c2f4  
919 C2F4+ Tetrafluoroethylene cation c2f4+  
920 C2FCl3 fluorotrichloroethene c2fcl3  
921 C2Cl4 Tetrachloroethylene c2cl4  
922 AsF5 Arsenic pentafluoride asf5  
923 PCl5 Phosphorus pentachloride pcl5  
924 SbCl5 Antimony pentachloride sbcl5  
925 BrF5 bromine pentafluoride brf5  
926 ClF5 chlorinepentafluoride clf5  
927 IF5 pentafluoroiodine if5  
928 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
929 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
930 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
931 C4H8Cl2 1,4-Dichlorobutane c110565  
932 C4H8Cl2 Butane, 1,2-dichloro- c616217  
933 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
934 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
935 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
936 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
937 C5H11Cl Pentane, 1-chloro- pencl1  
938 C6H5CH2 benzyl radical benzyl  
939 C6H5CH3 toluene toluene  
940 C7H8 cycloheptatriene cht  
941 C7H8 Norbornadiene norbor  
942 C7H8 Quadricyclane qucy  
943 C7H12 Norbornane nor  
944 C7H16 2-methylhexane 2mhex  
945 C7H16 3-methylhexane hex3m  
946 C7H16 heptane heptane  
947 C6H7N 2-Methylpyridine mp  
948 C6H5NH2 aniline aniline  
949 C6H13N 2-Methylpiperidine pip2m  
950 C6H13N cyclohexanamine cham  
951 N2O5 Dinitrogen pentoxide n2o5  
952 C4H2O3 Maleic Anhydride malan  
953 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
954 C6H5O phenoxy radical phenoxy  
955 C5H5NO 2(1H)-Pyridinone c72762006  
956 C5H5NO 2(3H)-Pyridinone c9000048  
957 C5H5NO 2(5H)-Pyridinone c9000037  
958 C5H5NO 2-Pyridinol c109104  
959 C5H5NO 3(2H)-Pyridinone c9000004  
960 C5H5NO 3(4H)-Pyridinone c9000026  
961 C5H5NO 3(6H)-Pyridinone c9000015  
962 C5H5NO 3-Pyridinol c109002  
963 C5H5NO 4(1H)-Pryidinone c9000060  
964 C5H5NO 4(3H)-Pryidinone c9000059  
965 C5H5NO 4-Pyridinol c626642  
966 C6H5OH phenol phenol  
967 C6H6O 2,4-Cyclohexadienone c24599573  
968 C6H5SH Benzenethiol phsh  
969 C4H8O2S Sulfolane sulfolane  
970 CH(C2H3)3 trivinyl methane tvm  
971 C6H10O cyclohexanone chexo  
972 C6H12O hexanal c6h12o  
973 CF3COCl trifluoroacetyl chloride cf3cocl  
974 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
975 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
976 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
977 CCl3CHCl2 pentachloroethane ccl3chcl2  
978 C6H5F Fluorobenzene bzf  
979 C6H5Cl chlorobenzene bzcl  
980 C6H5Br bromobenzene bzbr  
981 C6H5CCH phenylacetylene phac  
982 C6H5CHCH2 Styrene styrene  
983 C8H8 cyclooctatetraene cot  
984 C6H5CH2CH3 Ethylbenzene etbz  
985 CH3C6H4CH3 meta-xylene mxylene  
986 CH3C6H4CH3 paraxylene pxylene  
987 C8H18 Octane c8h18  
988 C6H5CN phenyl cyanide phcn  
989 C4O4-- squarate dianion c4o4--  
990 S8 Octasulfur s8  
991 C6H4O2 parabenzoquinone pbq  
992 C4H4N2O2 Uracil uracil  
993 C6H5OCH3 Anisole anisole  
994 C6H12O2 Methyl pivalate c598981  
995 C6H12O2 Hexanoic acid hexa  
996 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
997 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
998 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
999 C2F6 hexafluoroethane c2f6  
1000 IF7 Iodine heptafluoride if7  
1001 C6H4F2 metadifluorobenzene mdfb  
1002 C6H4F2 orthodifluorobenzene odfb  
1003 C8H7N Indole indole  
1004 C6H5NO2 Nitrobenzene c6h5no2  
1005 C6H5COOH benzoic acid benzo  
1006 C10H16 adamantane adamantane  
1007 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1008 C3F8 perfluoropropane c3f8  
1009 Fe(CO)5 Iron pentacarbonyl ipc  
1010 Fe(C5H5)2 ferrocene fecp2  
1011 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1012 C12H8 Acenaphthylene acenaph  
1013 C12H10 biphenyl biphenyl  
1014 C6F6 hexafluorobenzene c6f6  
1015 C14H10 Anthracene anth  
1016 C14H10 Phenanthrene phenanthrene  
1017 C18H12 Tetracene tetracene