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 SVWN /aug-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 TiH Titanium monohydride 4ΦC∞v
27 ZnH+ Zinc, protonated   
28 BeH2 beryllium dihydride 1ΣgD∞h
29 BeH2+ Beryllium dihydride cation 2ΣC∞v
30 BeH2+ Beryllium dihydride cation 2ΣuD∞h
31 BeH2+ Beryllium dihydride cation   
32 MgH2 magnesium dihydride 1ΣgD∞h
33 B Boron atom 2PKh
34 B Boron atom 4PKh
35 B+ Boron atom cation 1SKh
36 Al Aluminum atom 2PKh
37 Al- Aluminum atom anion 3PKh
38 Al+ Aluminum atom cation 1SKh
39 Sc Scandium atom 2DKh
40 Sc+ Scandium cation 3DKh
41 Ga Gallium atom 2P 
42 Ga- Gallium atom anion 3POh
43 Ga+ Gallium atom cation 1S 
44 BH Boron monohydride 1ΣC∞v
45 BH Boron monohydride 3ΠC∞v
46 BH- boron monohydride anion 4ΣC∞v
47 ScH Scandium monohydride 1ΣC∞v
48 ScH+ Scandium monohydride cation 2ΣC∞v
49 GaH Gallium monohydride 1ΣC∞v
50 GaH+ Gallium monohydride cation 2ΣC∞v
51 BH2- boron dihydride anion 3B1C2v
52 BH2- boron dihydride anion 1A1C2v
53 BH2+ Boron dihydride cation 1ΣgD∞h
54 BH3 boron trihydride 1A1'D3h
55 BH3+ boron trihydride cation 2B2C2v
56 BH3+ boron trihydride cation  C2v
57 AlH3 aluminum trihydride 1A1'D3h
58 AlH3- aluminum trihydride anion  C3v
59 ScH3 Scandium trihydride 1A1'D3h
60 ScH3 Scandium trihydride 1A1C3v
61 GaH3 Gallium trihydride 1A1'D3h
62 BH4 borohydride 2B2C2v
63 BH4- borohydride anion 1A1Td
64 C Carbon atom 3P0Kh
65 C Carbon atom 3P1Kh
66 C- Carbon atom anion 2DKh
67 C+ Carbon atom cation 2PKh
68 Si Silicon atom 3PKh
69 Si Silicon atom 1SKh
70 Si- Silicon atom anion 4SKh
71 Si+ Silicon atom cation 2PKh
72 Ge Germanium atom 3PKh
73 Ge- Germanium anion 4SKh
74 Ge+ Germanium cation 2PKh
75 CH Methylidyne 2Π1/2C∞v
76 SiH Silylidyne 2ΠC∞v
77 SiH- silicon monohydride anion 3ΣC∞v
78 SiH+ silicon monohydride cation 1ΣC∞v
79 GeH germylidene 2ΠC∞v
80 GeH+ Germaniun monohyrdide cation 1ΣC∞v
81 CH2 Methylene 3B1C2v
82 CH2 Methylene 3ΣGD∞h
83 CH2 Methylene 1A1C2v
84 CH2- methylene anion 2B1C2v
85 CH2+ methylene cation 2A1C2v
86 CH2+ methylene cation 2ΠD∞h
87 SiH2 silicon dihydride 1A1C2v
88 SiH2 silicon dihydride 3B1C2v
89 GeH2 germylene 1A1C2v
90 GeH2- germylene anion 2B1C2v
91 CH3 Methyl radical 2A1D3h
92 CH3- methyl anion 1A1C3v
93 CH3+ methyl cation 1A1'D3h
94 SiH3 Silyl radical 2A1C3v
95 SiH3+ Silyl cation 1A1'D3h
96 GeH3 Germyl radical 2A1C3v
97 GeH3+ germyl cation 1A1'D3h
98 CD4 methane-d4 1A1Td
99 CH2D2 methane-d2 1A1C2v
100 CH3D methane-d 1A1C3v
101 CH4 Methane 1A1Td
102 CH4- Methane anion 2A1Td
103 CH4- Methane anion 2A1C3v
104 CH4+ Methane cation 2B1C2v
105 CH4+ Methane cation 2T2Td
106 CH4+ Methane cation 2B2D2d
107 CHD3 methane-d3 1A1C3v
108 SiH2D2 silane-d2   
109 SiH4 Silane 1A1Td
110 GeH4 Germane 1A1Td
111 SiH5+ Silane, protonated   
112 N Nitrogen atom 4SKh
113 N Nitrogen atom 2DKh
114 N+ Nitrogen atom cation 3PKh
115 P Phosphorus atom 4SKh
116 V Vanadium atom 4FKh
117 V+ Vanadium atom cation 5DKh
118 As Arsenic atomic 4SKh
119 As- Arsenic anion 3PKh
120 As+ Arsenic cation 3PKh
121 PH phosphorus monohydride 3Σ-C∞v
122 AsH Arsenic monohydride 3ΣC∞v
123 AsH Arsenic monohydride 1ΣC∞v
124 AsH+ Arsenic monohydride cation 2ΠC∞v
125 NH2 Amino radical 2B1C2v
126 NH2+ Amino cation 3B1C2v
127 NH2+ Amino cation 1A1C2v
128 AsH2+ Arsenic dihydride cation 1A1C2v
129 NH3 Ammonia 1A1C3v
130 NH3- Ammonia anion 2A1C3v
131 NH3+ ammonia cation 2A2"D3h
132 PH3 Phosphine 1A1C3v
133 PH3+ Phosphine cation 2A1C3v
134 AsH3 Arsine 1A1C3v
135 AsH3+ Arsine cation 2A1C3v
136 AsH4+ Arsonium   
137 NH4 Ammonium radical   
138 NH4+ ammonium cation 1A1Td
139 PH4 Phosphoranyl radical   
140 PH4+ phosphonium cation   
141 O Oxygen atom 3SKh
142 O+ Oxygen atom cation 4SKh
143 S Sulfur atom 3PKh
144 S Sulfur atom   
145 S- Sulfur atom anion 2PKh
146 S+ Sulfur atom cation 4SKh
147 Se Selenium atom 3PKh
148 Se- Selenium atom anion 2PKh
149 Se+ Selenium atom cation 4SKh
150 OH Hydroxyl radical 2ΠC∞v
151 OH- hydroxide anion 1ΣC∞v
152 OH+ hydoxyl cation 3ΣC∞v
153 HS Mercapto radical 2ΠC∞v
154 HS- mercapto anion 1ΣC∞v
155 HS+ sulfur monohydride cation 3ΣC∞v
156 CrH Chromium hydride 6ΣC∞v
157 CrH+ Chromium hydride cation 5ΣC∞v
158 HSe Selenium monohydride 2ΠC∞v
159 HSe- selenium monohydride anion 1ΣC∞v
160 HSe+ selenium monohydride cation 3ΣC∞v
161 H2O Water 1A1C2v
162 H2O- water anion 2A1C2v
163 H2O- water anion 2A'Cs
164 H2O+ water cation 2B1C2v
165 HDO Water-d1 1A1C2v
166 H2S Hydrogen sulfide 1A1C2v
167 H2S- Hydrogen sulfide anion 2A'Cs
168 H2S+ Hydrogen sulfide cation 2B1C2v
169 H2Se Hydrogen selenide 1A1C2v
170 H2Se+ Hydrogen selenide cation 2B1C2v
171 H3O+ hydronium cation 1A1C3v
172 H3S+ Sulfonium cation 1A1C3v
173 H3Se+ Hydrogen Selenide, protonated 1A1C3v
174 F Fluorine atom 2PKh
175 F- Fluorine atom anion 1SKh
176 F+ Fluorine atom cation 3SKh
177 F+ Fluorine atom cation 1DKh
178 Cl Chlorine atom 2PKh
179 Cl- Chlorine atom anion 1SKh
180 Cl+ Chlorine atom cation 3PKh
181 Cl+ Chlorine atom cation 1DKh
182 Br Bromine atom 2PKh
183 Br- Bromine atom anion 1SKh
184 Br+ Bromine atom cation 3PKh
185 HF Hydrogen fluoride 1ΣC∞v
186 HF- hydrogen fluoride anion 2ΣC∞v
187 HF+ hydrogen fluoride cation 2ΠC∞v
188 HCl Hydrogen chloride 1ΣC∞v
189 HCl- hydrogen chloride anion 2ΣC∞v
190 HCl+ hydrogen chloride cation 2ΠC∞v
191 HBr hydrogen bromide 1ΣC∞v
192 HBr- hydrogen bromide anion 2ΣC∞v
193 HBr+ hydrogen bromide cation 2ΠC∞v
194 H2Cl+ dihydrogen monochloride cation 1A1C2v
195 H2Br+ protonated hydrogen bromide 2A1C2v
196 Ne Neon atom 1SKh
197 Ne Neon atom   
198 Ne+ Neon atom cation 2PKh
199 Ar Argon atom 1SKh
200 Kr Krypton atom 1SKh
201 Kr+ Krypton cation 2PKh
202 HeLi+ Helium Lithium cation   
203 NeH neon hydrogen 2ΣC∞v
204 ArH+ Argon hydride cation 1ΣC∞v
205 KrH+ Protonated Krypton 1ΣC∞v
206 H2Ar H2 Ar dimer 1ΣC∞v
207 Li2 Lithium diatomic 1ΣgD∞v
208 NaLi lithium sodium 1ΣC∞v
209 Na2 Sodium diatomic 1ΣgD∞h
210 Na2- sodium diatomic anion 2ΣuD∞h
211 Na2+ sodium diatomic cation 2ΣgD∞h
212 LiBe Lithium Beryllium 2ΣC∞v
213 LiMg Lithium magnesium 2ΣC∞v
214 NaBe Sodium Beryllium 2ΣC∞v
215 NaMg Sodium Magnesium 2ΣC∞v
216 Be2 Beryllium diatomic 1ΣgD∞h
217 Be2 Beryllium diatomic 3ΠgD∞h
218 BeMg Beryllium Magnesium 1ΣC∞v
219 Mg2 Magnesium 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 BC boron monocarbide 4Σ-C∞v
245 AlC Aluminum carbide 4ΣC∞v
246 BSi Boron silicide 4ΣC∞v
247 BSi Boron silicide 2ΣC∞v
248 C2 Carbon diatomic 1Σg+D∞h
249 C2 Carbon diatomic 3Σg- 
250 C2+ carbon diatomic cation 4ΣgD∞h
251 SiC silicon monocarbide 3ΣC∞v
252 SiC silicon monocarbide 1ΣC∞v
253 GeC Germanium monocarbide 1ΣC∞v
254 GeC Germanium monocarbide   
255 SiGe Silicon Germanium   
256 Ge2 Germanium diatomic 3ΣgD∞h
257 Ge2 Germanium diatomic 1ΣGD∞h
258 C2H Ethynyl radical 2ΣC∞v
259 C2H- Ethynyl anion 1ΣC∞v
260 C2H2 Acetylene 1ΣgD∞h
261 C2H2+ acetylene cation 2ΠuD∞h
262 C2H2+ acetylene cation   
263 CCH2 vinylidene 3B2C2v
264 H2CC- vinylidene anion   
265 HCCH- acetylene anion   
266 HCCH- acetylene anion   
267 Si2H2 disilyne   
268 Si2H2 disilyne   
269 Si2H2 disilyne   
270 Si2H2 disilyne   
271 CH3Li methyl lithium 1A1C3v
272 CH2BH methyleneborane 1A1C2v
273 C2H3 vinyl 2A'Cs
274 C2H3- vinyl anion 1A'Cs
275 C2H3+ vinyl cation 1A1C2V bridging H
276 C2H3+ vinyl cation 1A1C2V HCCH2
277 C2H4 Ethylene 1AgD2h
278 C2H4- Ethylene anion 2B2gD2h
279 C2H4- Ethylene anion 2AgC2h
280 C2H4+ Ethylene cation 2B3uD2h
281 C2H4+ Ethylene cation 2B3D2
282 Si2H4 Disilene   
283 Si2H4 Disilene   
284 Si2H4 Disilene   
285 CH3BH2 methylborane 1A'Cs
286 C2H5 Ethyl radical 2A'Cs
287 C2H5- Ethyl anion 1A'Cs
288 C2H6 Ethane 1A1gD3d
289 C2H6 Ethane 1A1'D3h
290 C2H6+ ethane cation 2BgC2h
291 C2H6+ ethane cation 2AgCi
292 Si2H6 disilane 1EuD3d
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 anion 2A'Cs
329 HCN+ hydrogen cyanide cation 2ΠC∞v
330 HNC+ hydrogen isocyanide cation   
331 HCP+ Phosphaethyne cation   
332 NNH+ Dinitrogen monohydride cation 1ΣC∞v
333 LiNH2 lithium amide   
334 HBNH Boranimine 1ΣC∞v
335 CNH2 Aminomethylidyne radical 2B2C2v
336 H2CN Dihydrogen cyanide radical 2B2C2v
337 HCNH methyleneazane 2A'CS cis
338 HCNH methyleneazane 2A'CS trans
339 H2NN Isodiazene   
340 N2H2 (E)-diazene 1AgC2h
341 N2H2 (Z)-Diazene 1A1C2v
342 N2H2+ trans-diazene cation 2AGC2h
343 CH2NH Methanimine 1A'Cs
344 CH2NH+ Methanimine cation   
345 CHNH2 aminomethylene   
346 CHNH2+ Aminocarbene cation   
347 CH2PH Phosphaethene 1A'Cs
348 BH2NH2 Boranamine   
349 CH2NH2+ methyleneamine cation 1A1C2v
350 N2H4 Hydrazine 1AC2
351 N2H4+ hydrazine cation 2AGC2h
352 CH3NH2 methyl amine 1A'Cs
353 CH3NH2+ methyl amine cation 2A'Cs
354 SiH3NH2 Silane, amino   
355 N2H5+ protonated hydrazine 1A'Cs
356 BH3PH3 borane phosphine   
357 BH3NH3 borane ammonia 1A1C3v
358 CH3NH3 methyl ammonium radical 2A1C3v
359 CH3PH3+ methyl phosphine, protonated 1A1C3v
360 NH3NH3 Ammonia Dimer 1AgC2h
361 NH3NH3 Ammonia Dimer 1A'Cs
362 N2H7+ ammonia ammonium dimer   
363 LiO lithium oxide 2ΣC∞v
364 LiS Lithium monosulfide 2ΠC∞v
365 LiS+ Lithium sulfide cation 3ΣC∞v
366 NaO sodium monoxide 2ΣC∞v
367 NaS Sodium sulfide 2ΠC∞v
368 LiSe Lithium monoselenide   
369 BeO beryllium oxide 1ΣC∞v
370 BeO+ Beryllium monoxide cation 2ΠC∞v
371 BO boron monoxide 2ΣC∞v
372 ScO Scandium monoxide 2ΣC∞v
373 GaO Gallium monoxide 2ΣC∞v
374 GaS Gallium monosulfide   
375 CO Carbon monoxide 1ΣC∞v
376 CO Carbon monoxide 3ΠC∞v
377 CO- carbon monoxide anion 2ΠC∞v
378 CO+ carbon monoxide cation 2ΣC∞v
379 SiO Silicon monoxide 1ΣC∞v
380 SiS silicon monosulfide 1ΣC∞v
381 TiO Titanium monoxide 3ΔC∞v
382 CSe Carbon monoselenide 1ΣC∞v
383 GeO Germanium monoxide 1ΣC∞v
384 GeO+ Germanium monoxide cation 2ΣC∞v
385 GeS Germanium monosulfide 1ΣC∞v
386 SiSe Silicon Monoselenide   
387 SiSe+ Silicon Monoselenide cation   
388 GeSe Germanium monoselenide   
389 NO Nitric oxide 2ΠC∞v
390 NO- nitric oxide anion 3ΣC∞v
391 NO+ nitric oxide cation 1ΣC∞v
392 NS Mononitrogen monosulfide 2ΠC∞v
393 NS- nitrogen sulfide anion 3ΣC∞v
394 PO Phosphorus monoxide 2ΠC∞v
395 PS phosphorus sulfide 2ΣC∞v
396 VO Vanadium monoxide 4Σ- 
397 NSe Nitrogen monoselenide 2ΠC∞v
398 AsS Arsenic monosulfide 2ΠC∞v
399 PSe Phosphorus monoselenide 2ΠC∞v
400 AsSe Arsenic monoselenide 2ΠC∞v
401 O2 Oxygen diatomic 3ΣgD∞h
402 O2 Oxygen diatomic 1ΔgD∞h
403 O2- oxygen diatomic anion 2ΠD∞h
404 O2-- dioxygen dianion   
405 O2+ diatomic oxygen cation 2ΠgD∞h
406 SO Sulfur monoxide 3ΣC∞v
407 SO Sulfur monoxide 1ΣC∞v
408 SO+ sulfur monoxide cation 2ΠC∞v
409 S2 Sulfur diatomic 3ΣgD∞h
410 SeO Selenium monoxide 3ΣC∞v
411 Se2 Selenium diatomic 3ΣgD∞h
412 LiOH lithium hydroxide 1ΣC∞v
413 BeOH beryllium monohydroxide 2A'Cs
414 BeOH beryllium monohydroxide 2ΣC∞v
415 HBO Boron hydride oxide 1ΣC∞v
416 HBS hydrogen boron sulfide 1ΣC∞v
417 COH Hydroxymethylidyne   
418 COH+ Carbon Monoxide, protonated 1ΣC∞v
419 HCO Formyl radical 2A'Cs
420 HCO- formyl anion 1A'Cs
421 HCO+ Formyl cation 1ΣC∞v
422 HNO Nitrosyl hydride 1A'Cs
423 HNO+ Nitrosyl hydride cation 2A'Cs
424 NOH Hydroxyimidogen 3A"Cs
425 NOH+ O-protonated nitric oxide 2A'Cs
426 HO2 Hydroperoxy radical 2A"Cs
427 HO2+ Hydroperoxy cation 3A"Cs
428 HSO+ Sulfur Monoxide, S-protonated   
429 SOH Sulfur Hydroxide   
430 SOH+ Sulfur Monoxide, protonated   
431 HS2 Thiosulfeno radical 2A"Cs
432 H2CO Formaldehyde 1A1C2v
433 H2CO- formaldehyde anion 2A'Cs
434 H2CO- formaldehyde anion   
435 H2CO+ formaldehyde cation 2B2C2v
436 HOCH hydroxycarbene 1A'CS trans
437 HOCH hydroxycarbene 1A'CS cis
438 H2CS Thioformaldehyde 1A1C2v
439 H2CS- thioformaldehyde anion   
440 H2CS- thioformaldehyde anion   
441 H2CS+ thioformaldehyde cation 2B2C2v
442 H2CSe Selenoformaldehyde   
443 H2NO nitroxide 2B1C2v
444 H2NO nitroxide 2A'Cs
445 H2O2 Hydrogen peroxide 1AC2
446 H2O2 Hydrogen peroxide 1AgC2h
447 H2O2+ Hydrogen peroxide cation 2BgC2h
448 H2O2+ Hydrogen peroxide cation 2A1C2v
449 H2OO water oxide   
450 HOSH hydrogen thioperoxide   
451 H2S2 Disulfane 1AC2
452 H2S2+ hydrogen disulfide cation 2BgC2h
453 H2Se2 hydrogen diselenide   
454 CH2OH Hydroxymethyl radical 2AC1
455 CH2OH+ hydroxymethyl cation 1A'Cs
456 CH3O- methoxy anion 1A1C3v
457 CH3O+ Methoxy cation 3A1C3v
458 H2CSH+ Thioformaldehyde, protonated 1A'Cs
459 NH2OH hydroxylamine 1A'Cs
460 NH2OH+ Hydroxylamine cation   
461 NH3O Ammonia Oxide 1A1C3v
462 H2POH Phosphinous acid 1A1'CS trans
463 H2POH Phosphinous acid 1A1'CS cis
464 H3PO Phosphine oxide 1A1C3v
465 NH2SH Thiohydroxylamine   
466 NH2SH Thiohydroxylamine   
467 NH3S sulfidoazane   
468 CH3OH Methyl alcohol 1A'Cs
469 CH3OH- Methyl alcohol anion 2A'Cs
470 CH3OH- Methyl alcohol anion 2A'CS eclipsed
471 CH3OH+ Methyl alcohol cation 2A"Cs
472 CH3OH+ Methyl alcohol cation 2AC1
473 CH3SH Methanethiol 1A'Cs
474 CH3SH+ Methanethiol cation 2A"Cs
475 SiH3OH silanol   
476 CH3SeH Methane selenol 1A'Cs
477 NH2OH2+ protonated hydroxylamine   
478 NH3OH+ N-protonated hydroxylamine   
479 H2OH2O water dimer 1A'Cs
480 CH3OH2+ Methanol, protonated 1A'Cs
481 CH3SH2+ protonated methylsulfide 1A'Cs
482 H5O2+ Dihydroxonium ion 1AC2
483 LiF lithium fluoride 1ΣC∞v
484 LiCl lithium chloride 1ΣC∞v
485 NaF sodium fluoride 1ΣC∞v
486 NaF+ sodium fluoride cation 2ΣC∞v
487 NaCl Sodium Chloride 1ΣC∞v
488 LiBr Lithium Bromide 1ΣC∞v
489 LiF+ lithium fluoride cation 2ΠC∞v
490 BeF- Beryllium monofluoride anion 1ΣC∞v
491 MgF+ magnesium fluoride cation 1ΣC∞v
492 TiCl Titanium Monochloride 4ΣC∞v
493 ZnF Zinc monofluoride 2ΣC∞v
494 BF Boron monofluoride 1ΣC∞v
495 AlF Aluminum monofluoride 1Σ+C∞v
496 AlCl Aluminum monochloride 1ΣC∞v
497 ScF Scandium monofluoride 1ΣC∞v
498 BBr Boron monobromide 1ΣC∞v
499 GaF Gallium monofluoride 1ΣC∞v
500 GaF+ Gallium monofluoride cation 2ΣC∞v
501 AlBr Aluminum monobromide   
502 GaCl Gallium monochloride 1ΣGC∞v
503 GaCl+ Gallium monochloride cation 2ΣC∞v
504 GaBr Gallium monobromide   
505 CF Fluoromethylidyne 2ΠC∞v
506 SiF silicon monofluoride 2ΠC∞v
507 SiF- silicon monofluoride anion 3ΣC∞v
508 SiF+ silicon monofluoride cation 1ΣC∞v
509 SiCl Clorosilylidyne 2ΠC∞v
510 CBr Carbon monobromide 2ΠC∞v
511 GeF Germanium monofluoride 2ΠC∞v
512 GeF+ Germanium monofluoride cation 1ΣC∞v
513 GeCl Germanium monochloride 2ΠC∞v
514 GeCl+ Germanium monochloride cation   
515 SiBr Silicon monobromide 2ΠC∞v
516 SiBr+ Silicon monobromide cation   
517 NCl nitrogen monochloride 3ΣC∞v
518 AsF Arsenic monofluoride 3ΣC∞v
519 AsF Arsenic monofluoride 1ΔC∞v
520 NBr nitrogen monobromide 3Σ-C∞v
521 AsCl Arsenic monochloride 3ΣC∞v
522 PBr Phosphorus monobromide   
523 FO Oxygen monofluoride 2ΠC∞v
524 ClO Monochlorine monoxide 2ΠC∞v
525 ClO+ chlorine monoxide cation 3ΣC∞v
526 SF Monosulfur monofluoride 2ΠC∞v
527 SF+ sulfur monofluoride cation 3ΣC∞v
528 SCl sulfur monochloride 2ΠC∞v
529 SCl+ sulfur monochloride cation 3ΣgC∞v
530 BrO Bromine monoxide 2ΠC∞v
531 BrO- Bromine monoxide anion 1ΣC∞v
532 BrO+ Bromine monoxide cation   
533 SeF Selenium monofluoride 2ΠC∞v
534 SBr Sulfur monobromide radical   
535 SBr+ Sulfur monobromide cation   
536 SeCl Selenium monochloride 2ΠC∞v
537 SeBr Selenium monobromide   
538 BrCl Bromine monochloride 1ΣC∞v
539 F2 Fluorine diatomic 1ΣgD∞h
540 F2- flourine diatomic anion 2ΣuD∞h
541 F2+ flourine diatomic cation 2ΠgD∞h
542 ClF Chlorine monofluoride 1Σ+C∞v
543 ClF+ clorine monofluoride cation 2ΠC∞v
544 Cl2 Chlorine diatomic 1ΣgD∞h
545 Cl2- chlorine diatomic anion 2ΣuD∞h
546 Cl2+ chlorine diatomic cation 2ΠgD∞h
547 BrF Bromine monofluoride 1ΣC∞v
548 Br2 Bromine diatomic 1ΣgD∞h
549 Br2- bromine diatomic anion 2ΣuD∞h
550 Br2+ bromine diatomic cation 2ΠgD∞h
551 HCF Fluoromethylene 1A'Cs
552 HCF Fluoromethylene 3A"Cs
553 HCCl Chloromethylene 1A'Cs
554 HCCl Chloromethylene 3A"Cs
555 HSiF fluorosilylene   
556 HSiCl Chlorosilylene   
557 HSiBr monobromosilylene   
558 CHBr bromomethylene 1A'Cs
559 CHBr bromomethylene 3A"Cs
560 HOF Hypofluorous acid 1A'Cs
561 HOCl hypochlorous acid 1A'Cs
562 HOCl+ hypochlorous acid cation   
563 HOBr Hypobromous acid 1A'Cs
564 HOBr+ Hypobromous acid cation 2A"Cs
565 F2H+ Fluorine, protonated 1A'Cs
566 FHF- Hydrogen difluoride anion 1ΣgD∞h
567 ClFH+ Chlorine fluoride, F-protonated   
568 FClH+ Chlorine fluoride, Cl-protonated   
569 Cl2H+ Chlorine, protonated 1A'Cs
570 CH2Br bromomethyl radical 2A'Cs
571 CH2Br bromomethyl radical   
572 CH2F fluoromethyl radical 2ACs
573 CH2F+ fluoromethyl cation   
574 CH2Cl+ chloromethyl cation   
575 CH2Cl chloromethyl radical 2A'Cs
576 CH2Cl chloromethyl radical 2B1C2v
577 NH2Cl chloramine 1A'Cs
578 CH3F+ methyl fluoride cation   
579 CD3F methylfluoride-d3 1A1C3v
580 CH3F Methyl fluoride 1A1C3v
581 CD3Cl methyl chloride d3 1A1C3v
582 CH3Cl Methyl chloride 1A1C3v
583 CH3Cl+ Methyl chloride cation   
584 SiH3F monofluorosilane 1A1C3v
585 SiH3Cl chlorosilane 1A1C1
586 CH3Br methyl bromide 1A1C3v
587 GeH3F monofluorogermane   
588 GeH3Cl monochlorogermane   
589 SiH3Br bromosilane 1A1C3v
590 NH3Cl+ protonated monochloroammonia   
591 CH3ClH+ methyl chloride, protonated   
592 NH4Cl Ammonium chloride   
593 LiNe+ Lithium Neon cation   
594 Ne2+ Neon diatomic cation 2ΣuD∞h
595 Ar2 Argon diatomic 1SgD∞h
596 Ar2+ Argon diatomic cation 2ΣuD∞h
597 Li3 Lithium trimer 2B2C2v
598 Li3+ Lithium trimer cation 1A1'D3h
599 C3 carbon trimer 1ΣgD∞h
600 C3 carbon trimer 1A1C2v
601 SiC2 Silicon dicarbide   
602 C3H3 cyclopropenyl radical 2A'Cs
603 C3H4 cyclopropene 1A1C2v
604 CH2CCH2 allene 1A1D2d
605 CH3CCH propyne 1A'C3v
606 C3H5 Allyl radical 2A2C2v
607 C3H5 Allyl radical 2A"Cs
608 C3H5+ Allyl cation 1A1C2v
609 CH3CHCH 1-propenyl radical 2A'Cs
610 C3H6 Cyclopropane 1A1'D3h
611 CH2CHCH3 Propene 1A'Cs
612 C3H7 n-Propyl radical 2A"C1
613 C3H7+ cyclopropane, protonated   
614 CH3CHCH3 Isopropyl radical 2AC2
615 CH3CHCH3+ Isopropyl cation 1AC2
616 C3H8 Propane 1A1C2v
617 Si3H8 trisilane   
618 LiCN lithium cyanide 1ΣC*V LiCN
619 LiCN lithium cyanide 1A'Cs
620 LiCN lithium cyanide 1ΣC*V LiNC
621 NaCN Sodium Cyanide 1ΣC∞v
622 NaCN Sodium Cyanide 1ACs
623 NaCN Sodium Cyanide 1ΣC∞v
624 ZnCN Zinc monocyanide 2ΣC∞v
625 ZnNC Zinc isocyanide 2ΣC∞v
626 AlCN Aluminum monocyanide   
627 AlNC Aluminum isocyanide   
628 CN2 3H-Diazirin-3-ylidene 1A1C2v
629 CNN Diazocarbene   
630 NCN Cyanoimidogen 3ΣgD∞h
631 NCN Cyanoimidogen 1ΣgD∞h
632 N3 azide radical 2ΠgD∞h
633 N3+ azide cation 3ΣgD∞h
634 N3+ azide cation 3ΣC∞v
635 HCCN cyanomethylene 3A"Cs
636 HCCN cyanomethylene 3ΣC∞v
637 HCCN cyanomethylene   
638 HN3 hydrogen azide 1A'Cs
639 HN3+ Hydrazoic acid cation   
640 HNCNH diiminomethane 1AC2
641 CH2N2 diazirine 1A1C2v
642 CH2NN diazomethane 1A1C2v
643 NH2CN cyanamide 1A1C2v
644 HNNNH+ 1,2-Triazadienium   
645 NH2NN+ hydrazoic acid, protonated   
646 CH3CN Acetonitrile 1A1C3v
647 CH3CN- acetonitrile anion 2EC3v
648 CH3CN- acetonitrile anion 2A'Cs
649 CH3CN+ Acetonitrile cation 2EC3v
650 CH3CN+ Acetonitrile cation 2A"Cs
651 CHNCH2 2H-Azirine   
652 CHNHCH 1H-Azirine   
653 H2CCNH Ethenimine   
654 H2CNCH methyleneaminomethylene   
655 HCCNH2 Ethynamine   
656 HCNCH2+ 2H-Azirine cation   
657 HNCNH2+ diiminomethane, protonated 1A'Cs
658 NCNH3+ Cyanamide, protonated 1A1C3v
659 NH2CNH+ cyanamide, cn protonated   
660 NH3CN+ cyanamide, amine protonated   
661 CH2CHNH vinylazine 2A"CS cis
662 CH2CHNH vinylazine 2A"CS trans
663 CH3CHN methylmethaniminyl radical 2A'Cs
664 NHCHNH2 aminomethanimine 1AC1
665 C2H5N Aziridine 1A'C1
666 CH3CHNH ethanimine 1A'CS NH down
667 C2H5NH+ Protonated Aziridine 1A1C2v
668 C2H6N+ aziridine, protonated 1A1C2v
669 NH2CH2NH2 diaminomethane 1A1C2v
670 CH3CH2NH2 Ethylamine 1A'Cs
671 CH3CH2NH2 Ethylamine   
672 CH3NHCH3 Dimethylamine 1A'Cs
673 CH3PHCH3 dimethylphosphine 1A'Cs
674 (CH3)2NH2+ dimethylammonium cation 1A1C2v
675 CH3CH2NH3+ ethylamine, protonated 1A'Cs
676 Li2O dilithium oxide 1ΣgD∞h
677 Li2O+ dilithium oxide cation 2ΠD∞h
678 Li2S dilithium sulfide 1ΣGD∞h
679 Li2S dilithium sulfide 1A1C2v
680 Na2O disodium monoxide 1ΣgLinear
681 Na2O disodium monoxide 1A1C2v
682 Na2S Sodium sulfide   
683 Na2S Sodium sulfide   
684 LiO2 Lithium dioxide   
685 NaO2 Sodium superoxide   
686 CCO Dicarbon monoxide 3ΣC∞v
687 CCO Dicarbon monoxide 1ΠC∞v
688 NCO isocyanato radical 2ΠC∞v
689 N2O Nitrous oxide 1ΣC∞v
690 N2O- Nitrous oxide anion 2A'Cs
691 NNS Nitrogen sulfide 1ΣC∞v
692 PPO Phosphorus oxide phosphide 1ΣC∞v
693 CO2 Carbon dioxide 1ΣgD∞h
694 CO2- Carbon dioxide anion 2A1C2v
695 CO2+ Carbon dioxide cation 2ΠgD∞h
696 CO2+ Carbon dioxide cation 2ΠC∞v
697 OCS Carbonyl sulfide 1ΣC∞v
698 CS2 Carbon disulfide 1ΣgD∞h
699 CS2- Carbon disulfide anion 2A1C2v
700 TiO2 Titanium dioxide 1A1C2v
701 SiS2 Silicon disulfide 1ΣGD∞h
702 GeO2 Germanium dioxide 1ΣgD∞h
703 OCSe Carbonyl selenide 1ΣC∞v
704 SCSe Carbon sulfide selenide   
705 GeS2 Germanium disulfide 1ΣGD∞h
706 CSe2 Carbon diselenide 1A1D∞h
707 NO2 Nitrogen dioxide 2A1C2v
708 NO2+ Nitrogen dioxide cation 1ΣGD∞h
709 NSO sulfinyl amidogen   
710 SNO Nitrogen oxide sulfide   
711 AsO2 Aresenic dioxide 2A1C2v
712 O3 Ozone 1A1Cs
713 SO2 Sulfur dioxide 1A1C2v
714 SSO Disulfur monoxide 1A'Cs
715 S3 Sulfur trimer 1A1C2v
716 S3 Sulfur trimer   
717 S3- Sulfur trimer anion 2B1C2v
718 S3+ Sulfur trimer cation 2B2C2v
719 SeO2 Selenium dioxide 1A1C2v
720 SeO2+ Selenium dioxide cation 2A1C2v
721 HCCO ketenyl radical 2ΠC∞v
722 HCCO ketenyl radical 2A"Cs
723 HCNO fulminic acid 1ΣC∞v
724 HCNO fulminic acid 1A'Cs
725 HNCO Isocyanic acid 1A'Cs
726 HNCS Isothiocyanic acid   
727 HSCN thiocyanic acid 1A'Cs
728 HNNO+ Nitrous oxide, N-protonated 1A'Cs
729 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
730 HCOO formate neutral radical 2A'Cs
731 HOCO Hydrocarboxyl radical 1A'cis
732 HOCO Hydrocarboxyl radical 1A'trans
733 O3H+ protonated ozone 1A'Cs
734 O3H+ protonated ozone   
735 SO2H+ protonated sulfur dioxide 1A'Cs
736 C2H2O Oxirene 1A1C2v
737 CH2CO Ketene 1A1C2v
738 CH2CS Thioketene   
739 Be(OH)2 Beryllium hydroxide   
740 Mg(OH)2 Magnesium dihydroxide 1AC2
741 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
742 NH2NO Nitrosamide 1AC1
743 CH2O2 Dioxirane 1A1C2v
744 H2COO Dioxymethyl radical 2A'Cs
745 H2COO+ dioxymethyl cation 2A'Cs
746 HCOOH Formic acid 1A'Cs
747 HCOOH Formic acid   
748 H2O3 Hydrogen trioxide 1AC2
749 HSSSH trisulfane 1AC2
750 HSSSH trisulfane 1A'Cs
751 NaOCH3 Sodium methoxide 1A1C3v
752 CH2BOH hydroxy(methylene)borane 1A'Cs
753 BH3CO Borane carbonyl 1A1C3v
754 CH3BO Borane, methyloxo- 1A1C3v
755 CH2COH+ ketene, protonated   
756 CH2NOH formaldoxime 1A'Cs
757 CH3NO nitrosomethane 1A'Cs
758 CHONH2 formamide 1A'Planar
759 CHONH2 formamide 1ANon-Planar
760 CNOH3 1,2-oxaziridine 1AC1
761 HOCHNH hydroxymethylimine 1A'CS H all up
762 HOCHNH hydroxymethylimine 1A'CS OH down
763 HOCHNH hydroxymethylimine 1A'CS CH up
764 CHSNH2 thioformamide   
765 NHCHSH Methanimidothioic acid   
766 C2H4O Ethylene oxide 1A1C2v
767 C2H4O+ ethylene oxide cation   
768 CH3CHO Acetaldehyde 1A'Cs
769 CH3CHO+ acetaldehyde cation   
770 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
771 C2H4S Thiirane 1A1C2v
772 CH2CHSH Ethenethiol   
773 CH3CHS Thioacetaldehyde 1A'C1
774 H2CONH2+ protonated formamide 1A'Cs
775 NH2CHOH+ Formamide, O-protonated   
776 CH2(OH)2 methanediol 1AC2
777 CH3SSH Hydrogen methyl disulfide   
778 HSCH2SH Methanedithiol   
779 C2H4OH+ ethylene oxide, protonated 1A'Cs
780 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
781 CH2CH2OH 2-hydroxy ethyl radical 2AC1
782 CH3CHOH 1-hydroxy-ethyl radical 2AC1
783 CH3CHOH+ acetaldehyde, protonated 1A'Cs
784 NH2CH2OH aminomethanol   
785 CH3CH2OH Ethanol 1A'Cs
786 CH3OCH3 Dimethyl ether 1A1C2v
787 CH3CH2SH ethanethiol 1A'Cs
788 CH3CH2SH ethanethiol 1AC1
789 CH3SCH3 Dimethyl sulfide 1A1C2v
790 CH3SCH3+ dimethyl sulfide cation   
791 CH3SeCH3 dimethylselenide 1A1C2v
792 H2OCH3OH water methanol dimer 1AC1
793 CuF2 Copper difluoride 2ΠgD∞h
794 CNF iso cyanogen fluoride 1ΣC∞v
795 BrCN Cyanogen bromide 1ΣC∞v
796 FBO Boron monofluoride monoxide   
797 BeF2 Beryllium fluoride 1ΣgD∞h
798 MgF2 Magnesium fluoride 1ΣgD∞h
799 BeCl2 Beryllium chloride 1ΣgD∞h
800 BeBr2 Beryllium bromide   
801 FCO Carbonyl fluoride 2A'Cs
802 FCO+ Carbonyl fluoride cation 1ΣC∞v
803 ClCO carbonyl monochloride 2A'Cs
804 BF2 Boron difluoride radical 2A1C2v
805 FNO Nitrosyl fluoride 1A'Cs
806 ClNO Nitrosyl chloride 1A'Cs
807 FNS Thionitrosyl fluoride 1A'Cs
808 FSN Thiazyl fluoride 1A'Cs
809 OPCl Phosphorus oxychloride   
810 CF2 Difluoromethylene 1A1D∞h
811 CFCl chlorofluoromethylene 1A'Cs
812 SiF2 Silicon difluoride 1A1C2v
813 SiF2 Silicon difluoride 3B1C2v
814 SiF2+ Silicon difluoride cation 2A1C2v
815 GeF2 Germanium difluoride 1A1C2v
816 GeCl2 Germanium dichloride 1A1C2v
817 CBr2 dibromomethylene 1A1C2v
818 CBr2 dibromomethylene 3B1C2v
819 FOO+ Fluorine dioxide cation   
820 OClO Chlorine dioxide 2B1D∞h
821 OClO- Chlorine dioxide anion 1A'Cs
822 ClSO Sulfur chloride oxide 2A"Cs
823 BrOO Bromine dioxide   
824 OBrO Bromine dioxide radical 2B1C2v
825 PF2 Phosphorus difluoride   
826 PF2+ Phosphorus difluoride cation   
827 FClO chlorosyl fluoride 1A'Cs
828 ClOF Chlorine hypofluorite 1A'Cs
829 SF2 sulfur difluoride 1A1C2v
830 SF2- sulfur difluoride anion 2A'Cs
831 SF2- sulfur difluoride anion 2ΠD∞h
832 SCl2 Sulfur dichloride 1A1C2v
833 SeF2 Selenium difluoride   
834 SeCl2 Selenium Dichloride   
835 SBr2 Sulfur dibromide   
836 SeBr2 Selenium dibromide   
837 F3- trifluoride anion 1ΣgD∞h
838 Cl3- trichloride anion 1ΣgD∞h
839 Br3- tribromide anion   
840 SFCl Sulfur chloride fluoride   
841 HCCF Fluoroacetylene 1ΣC∞v
842 HCCCl Chloroacetylene 1ΣC∞v
843 HCCBr bromoacetylene 1ΣC∞v
844 HFCO+ formyl fluoride cation 2A'Cs
845 CHCl2 dichloromethyl radical 2B1C2v
846 CHCl2 dichloromethyl radical 2A'Cs
847 CHF2 difluoromethyl radical 2ACs
848 CHF2+ difluoromethyl cation   
849 CHFCl Chlorofluoromethyl radical   
850 CHFCl+ Chlorofluoromethyl cation   
851 CHCl2+ dichloromethyl cation   
852 CHBr2 dibromomethyl radical   
853 NHF2 difluoramine   
854 NHCl2 dichloroamine   
855 CH2F2 Methane, difluoro- 1A1C2v
856 SiH2F2 difluorosilane   
857 CH2Cl2 Methylene chloride 1A1C2v
858 CH2BrF Methane, bromofluoro- 1A'Cs
859 CH2BrCl Methane, bromochloro- 1A'Cs
860 CH2Br2 dibromomethane 1A1C2v
861 SiH2Cl2 dichlorosilane 1A1C2v
862 CH3MgBr Methyl Magnesium Bromide   
863 CH2CHF Ethene, fluoro- 1A'Cs
864 C2H3Cl Ethene, chloro- 1A'Cs
865 CH2FOH fluoromethanol   
866 CH2CH2Cl 2-chloroethyl radical 2A'Cs
867 CHClCH3 1-chloroethyl radical 2AC1
868 C2H5F fluoroethane 1A'Cs
869 CH3CH2Cl Ethyl chloride 1A'Cs
870 C2H5Br Ethyl bromide 1A'Cs
871 KrF2 Krypton difluoride 1ΣGD∞h
872 B4H10 Tetraborane(10) 1A1C2v
873 C4 Carbon tetramer 3ΣgD∞h
874 C4 Carbon tetramer   
875 C4H2 Diacetylene 1ΣgD∞h
876 C4H2+ diacetlyene cation 2ΠgD∞h
877 C4H4 cyclobutadiene 1AgD2h
878 C4H4 Tetrahedrane   
879 C4H6 1-Methylcyclopropene 1AC1
880 CH2CHCHCH2 1,3-Butadiene 1AgC2h
881 CH2CHCHCH2 1,3-Butadiene 1AC2
882 CHCCH2CH3 1-Butyne 1A'Cs
883 CH3CHCHCH2 methylallyl radical 2A"Cs
884 C4H8 methylcyclopropane 1A'Cs
885 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
886 CH2CHCH2CH3 1-Butene 1AC1
887 CH3CH(CH3)CH3 Isobutane 1A1C3v
888 CH3CH2CH2CH3 Butane 1AgAnti
889 CH3CH2CH2CH3 Butane 1AGauche
890 Li3N trilithium nitride 1A'D3h
891 Li3N trilithium nitride 1A1C3v
892 C2N2 Cyanogen 1ΣgD∞h
893 As4 Arsenic tetramer 1A1Td
894 HCCCN+ Cyanoacetylene cation 2ΠC∞v
895 H2CNCN cyanamide, methylene   
896 HNCCNH Ethenediimine   
897 C3H3N acrylonitrile 1A'Cs
898 C3H3N+ acrylonitrile cation 2A"Cs
899 CH3N3 methyl azide 1A'Cs
900 NH2CCNH2 Diaminoacetylene 1AC2
901 NH2CH2CN Aminoacetonitrile 1A'Cs
902 CH3NHN2+ methyl azide, protonated 1AC1
903 C2H5CN ethyl cyanide 1A'Cs
904 CH5N3 Guanidine 1AC1
905 C4H6 Bicyclo[1.1.0]butane 1A1C2v
906 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
907 H2NCHCHNH2 diaminoethylene   
908 CH6N3+ guanidinium 1A1'D3h
909 CH6N3+ guanidinium 1A1D3
910 CH7N3 triaminomethane   
911 C4H8 cyclobutane 1A1D2d
912 C2H8N2 Ethylenediamine 1AgC2h
913 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
914 N(CH3)3 Trimethylamine 1A1C3v
915 NH2CH2CH2CH3 1-Propanamine 1A'Cs
916 P(CH3)3 trimethylphosphine 1A1C3v
917 N(SiH3)3 trisilylamine   
918 (CH3)3NH+ protonated trimethyl amine   
919 C3H7NH3+ n-propylamine, protonated 1A'Cs
920 Na2O2 disodium dioxide   
921 C3O Tricarbon monoxide 1ΣC∞v
922 ONNO NO dimer 1Agtrans C2H
923 ONNO NO dimer 1A1cis C2V
924 S2N2 Disulfur dinitride 1AGD2h
925 CS3-- Carbonotrithioate   
926 NO3- nitrate anion 1A1'D3h
927 NO3+ nitrogen trioxide cation 1A1C2v
928 SO3 Sulfur trioxide 1A1'D3h
929 SO3-- Sulfate dianion   
930 SeO3 selenium trioxide 1A1'D3h
931 S4 Sulfur tetramer   
932 S4 Sulfur tetramer   
933 S4 Sulfur tetramer   
934 HCO3- bicarbonate anion   
935 HNO3 Nitric acid 1A'Cs
936 NH2NO2 nitramide 1A'Cs
937 C3H2O Propadienal   
938 C3H2O Propadienal   
939 C2H2O2 Ethanedial 1AgC2h
940 H2NO3+ Nitric Acid, Protonated 1A1C2v
941 H2SO3 Sulfurous acid 1A'Cs
942 C2H3NO Nitrosoethylene   
943 CH3NCO methylisocyante   
944 HOCH2CN cyanomethanol   
945 CH3COO- acetate anion 1A'eclipsed
946 CH3NO2 Methane, nitro- 1A'Cs
947 NH2COOH Carbamic acid 1A'Cs
948 NH2COOH Carbamic acid 1AC1
949 H3AlO3 Aluminum hydroxide   
950 H3CO3+ carbonic acid, protonated 1A'C3h
951 C3H4O 2-Propyn-1-ol 1A'Cs
952 CH2CHCHO Acrolein 1A'Cs
953 CH2CHCHO Acrolein   
954 NH2CONH2 Urea 1AC2
955 NH2CONH2 Urea 1A'Cs
956 NH2CONH2 Urea 1A1C2v
957 NH2CSNH2 Thiourea 1AC2
958 CH3COOH Acetic acid 1A'Cs
959 CH3OCHO methyl formate 1A'Cs
960 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
961 NH2COOH2+ Carbamic acid, O-protonated 1AC1
962 NH3COOH+ protonated Carbamic acid 1A'Cs
963 H2OHCOOH Water formic acid dimer 1 1AC1
964 H2OHCOOH Water formic acid dimer 2 1AC1
965 HCOOHH2O Formic acid water dimer 1AC1
966 CH3COCH2 Acetonyl radical 2A"Cs
967 CH2C(OH)NH2 1-amino vinyl alchohol   
968 CH3C(OH)=NH Ethaninidic acid   
969 CH3CHNOH Acetaldoxime 1A'CS trans
970 CH3CHNOH Acetaldoxime 1A'CS cis
971 CH3CONH2 Acetamide 1A'C1
972 HCONHCH3 N-methylformamide 1A'CS cis
973 HCONHCH3 N-methylformamide 1A'CS trans
974 CH3CSNH2 Ethanethioamide   
975 CH5N2O+ urea, N-protonated 1A'Cs
976 H2NCOHNH2+ urea, protonated 1A'Cs
977 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
978 C3H5OH Cyclopropanol 1AC1
979 C3H6O 2-Propen-1-ol 1AC1
980 C3H6O Acetone enol 1A'Cs
981 C3H6O Oxetane 1A1C2v
982 C3H6O Oxetane 1A'Cs
983 C3H6O Propylene oxide 1AC1
984 CH3CH2CHO Propanal 1A'Cs
985 CH3COCH3 Acetone 1A1C2v
986 CH3COCH3- acetone anion 2A'Cs
987 C3H6S Thietane 1A'Cs
988 CH3CSCH3 Thioacetone 1A1C2v
989 C2H6O2 1,2-Ethanediol 1AgC2h
990 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
991 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
992 C3H7OH 1-Propanol 1A'Cs
993 C3H7OH 1-Propanol   
994 CH3CHOHCH3 Isopropyl alcohol 1AC1
995 CH3OC2H5 Ethane, methoxy- 1A'Cs
996 C3H7SH 1-Propanethiol 1A'Cs
997 CH3CHSHCH3 2-Propanethiol 1A'Cs
998 H2OCH3OCH3 water dimethylether dimer 1AC1
999 Li2F2 Lithium fluoride dimer   
1000 FNO2 Nitryl fluoride 1A1C2v
1001 FONO Nitrosyl hypofluorite 1A'CS cis
1002 ClONO chlorine nitrite 1A'CS cis
1003 CF2O Carbonic difluoride 1A1C2v
1004 CF2O+ Carbonic difluoride cation   
1005 COFCl Carbonic chloride fluoride 1A'Cs
1006 CCl2O Phosgene 1A1C2v
1007 Cl2CS Thiophosgene 1A1C2v
1008 BF3 Borane, trifluoro- 1A'D3h
1009 BF3+ boron trifluoride cation 2B2C2v
1010 BF3+ boron trifluoride cation   
1011 AlF3 Aluminum trifluoride 1A1'D3h
1012 BClF2 Chlorodifluoroborane   
1013 ScF3 Scandium trifluoride 1A1'D3h
1014 BCl3 Borane, trichloro- 1A1'D3h
1015 BCl3+ Boron Trichloride cation   
1016 GaF3 Gallium trifluoride 1A1'D3h
1017 GaCl3 Gallium trichloride 1A1'D3h
1018 BBr3 Boron tribromide 1A1'D3h
1019 CF3- Trifluoromethyl anion 1A1C3v
1020 CF3+ Trifluoromethyl cation 1A1'D3h
1021 CF2Cl difluorochloromethyl radical   
1022 SiF3 Silicon trifluoride radical 2A1C3v
1023 SiF3+ Silicon trifluoride cation 1A1'D3h
1024 CFCl2 dichlorofluoromethyl radical   
1025 CBr3 tribromomethyl radical   
1026 FOOF Perfluoroperoxide 1AC2
1027 ClO2F Chloryl fluoride 1A'Cs
1028 F2SO Thionyl Fluoride 1A'Cs
1029 ClOOCl Dichlorine dioxide 1AC2
1030 SSCl2 Thiothionyl chloride   
1031 NF3 Nitrogen trifluoride 1A1C3v
1032 NCl3 nitrogen trichloride 1A1C3v
1033 AsCl3 Arsenous trichloride 1A1C3v
1034 NBr3 Nitrogen Tribromide 1A1C3v
1035 PBr3 Phosphorus tribromide 1A1C3v
1036 SF3 Sulfur trifluoride 2A'Cs
1037 ClF3 Chlorine trifluoride 1A1'D3h
1038 ClF3 Chlorine trifluoride 1A1C2v
1039 HClO3 Chloric Acid 1A'Cs
1040 HClO3 Chloric Acid 1AC1
1041 CHF3 Methane, trifluoro- 1A1C3v
1042 CHF2Cl difluorochloromethane 1A'Cs
1043 SiHF3 trifluorosilane   
1044 CHFCl2 fluorodichloromethane 1A'Cs
1045 CDCl3 trichloromethane-d 1A1C3v
1046 CHCl3 Chloroform 1A1C3v
1047 CHBrF2 Methane, bromodifluoro- 1A'Cs
1048 CHFClBr fluorochlorobromomethane 1AC1
1049 CHBrCl2 Methane, bromodichloro- 1A'Cs
1050 CHBr2F dibromofluoromethane   
1051 CHClBr2 Methane, dibromochloro- 1A'Cs
1052 CHBr3 bromoform 1A1C3v
1053 NF3H+ protonated nitrogen trifluoride 1A1C3v
1054 AsF3H+ Arsenic trifluoride, protonated   
1055 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1056 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1057 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1058 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1059 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1060 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1061 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1062 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1063 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1064 CH3COCl Acetyl Chloride 1A'Cs
1065 C2H4F2 1,2-difluoroethane 1AgC2H anti
1066 C2H4F2 1,2-difluoroethane 1AC2 gauche
1067 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1068 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1069 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1070 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1071 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1072 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1073 CH2BrCH2Cl 1-bromo-2-chloroethane   
1074 CH2BrCH2Cl 1-bromo-2-chloroethane   
1075 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1076 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1077 CH2CHCH2F Allyl Fluoride   
1078 CH2CHCH2F Allyl Fluoride   
1079 CH3CHCHF trans-1-Fluoro-1-propene   
1080 C3H5Cl 1-Propene, 3-chloro- 1AC1
1081 CH2FCH2OH 2-fluoroethanol   
1082 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1083 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1084 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1085 CH2FCH2CH3 1-Fluoropropane   
1086 CH3CHFCH3 2-Fluoropropane 1A'Cs
1087 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1088 B5H9 pentaborane9   
1089 C5H4 pentatetraene   
1090 C5H5 cyclopentadienyl radical 2B1C2v
1091 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1092 C5H6 Propellane 1A1D3h
1093 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1094 C5H8 1-pentyne 1A'Cs
1095 C5H8 Bicyclo[1.1.1]pentane   
1096 C5H8 Cyclopentene 1A'Cs
1097 C5H8 Ethenylcyclopropane 1A'Cs
1098 C5H10 Cyclopentane 1AC1
1099 CH2CHCH2CH2CH3 1-pentene 1AC1
1100 C5H12 Butane, 2-methyl- 1AC1
1101 C5H12 Pentane 1A1C2v
1102 Si(CH3)4 tetramethylsilane 1A1Td
1103 C3H2N2 Malononitrile 1A1Cs
1104 CH2N4 1H-Tetrazole 1A'Cs
1105 C3H3N2 imidazolyl radical 2B1C2v
1106 C3H3N2- imidizolyl anion 1A1C2v
1107 C4H4N pyrrolide radical 2A2C2v
1108 C4H4N- pyrrolide anion 1A1C2v
1109 C3H4N2 1H-Imidazole 1A'Cs
1110 C3H4N2 1H-Pyrazole 1A'Cs
1111 C3H4N2 2H-Imidazole 1A1C2v
1112 C3H4N2 4H-Imidazole 1A'Cs
1113 C4H5N Pyrrole 1A1C2v
1114 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1115 C4H6N+ pyrrole, beta-protonated 1A'Cs
1116 C4H6N+ pyrrole, protonated 1A1C2v
1117 C3H6N2 3-Aminopropionitrile 1A'Cs
1118 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1119 CH3CH2CH2CN Butanenitrile 1A'Cs
1120 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1121 C5H8 Spiropentane 1A1D2d
1122 C4H9N Pyrrolidine 1A'Cs
1123 C3H10N2 1,2-Diaminopropane 1AC1
1124 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1125 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1126 NH(C2H5)2 diethylamine 1A'Cs
1127 NC4H12+ tetramethyl ammonium cation 1A1Td
1128 C3O2 Carbon suboxide 1ΣGD∞h
1129 B2O3 diboron trioxide   
1130 B2O3 diboron trioxide   
1131 MgCO3 Magnesium Carbonate 1A1C2v
1132 BeCO3 Beryllium Carbonate 1A1C2v
1133 ONONO Nitrosyl nitrite 1A1C2v
1134 HOONO2 peroxy nitric acid 1AC1
1135 HSO4- bisulfate anion 1A'Cs
1136 C3H2O2 Propiolic acid 1A'Cs
1137 CHOCOOH oxo acetic acid 1A'Cs
1138 CHOOCHO diformyl ether   
1139 H2SeO4 Selenic acid 1AC2
1140 C3H3NO Isoxazole 1A'Cs
1141 C3H3NO Oxazole 1A'Cs
1142 C3H3NS Thiazole   
1143 H3PO4 Phosphoric Acid 1AC3
1144 C4H4O Furan 1A1C2
1145 CH3COCCH 3-butyn-2-one 1A'Cs
1146 C4H4S Thiophene 1A1C2v
1147 C4H4Se selenophene   
1148 C3H4O2 β–Propiolactone 1A'Cs
1149 C3H4O2 2-Propenoic acid 1A'Cs
1150 C3H4O2 Methyl glyoxal 1A'Cs
1151 HOCHCCHOH allenediol 1AC2
1152 C2H4O3 1,2,3-trioxolane 1A'Cs
1153 HOCH2COOH Hydroxyacetic acid 1ACs
1154 CH2CHCONH2 Acrylamide 1ACs
1155 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1156 CH3OCH2CN Methoxyacetonitrile 1AC1
1157 CH5N3S Hydrazinecarbothioamide 1AC1
1158 H2NCH2COOH Glycine 1A'Cs
1159 CH3SO2NH2 methanesulfonamide 1A'Cs
1160 CH2CHOCHCH2 Vinyl ether 1A1C2v
1161 CH2CHOCHCH2 Vinyl ether 1AC1
1162 CH2CHSCHCH2 Divinyl sulfide   
1163 CH3CH2COOH Propanoic Acid 1A'Cs
1164 CH3COOCH3 methyl acetate 1A'Cs
1165 HCOOC2H5 Ethyl formate 1A'Cs
1166 C2H6O2S Dimethyl sulfone 1A1C2v
1167 C3H7NO dimethylformamide 1A'Cs
1168 C2H3OC2H5 Ethene, ethoxy- 1AC1
1169 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1170 CH3COCH2CH3 2-Butanone 1AC1
1171 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1172 CHOCH2CH2CH3 Butanal 1A'Cs
1173 C4H8S Thiophene, tetrahydro- 1AC1
1174 C3H8O2 Propylene glycol 1AC1
1175 C3H8S2 1,3-Propanedithiol 1A1C1
1176 C4H10O 1-Butanol 1A'Cs
1177 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1178 C4H10O Ethoxy ethane 1A1C2v
1179 C4H10O Methyl propyl ether 1AC1
1180 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1181 C2H5SC2H5 Diethyl sulfide 1A1C2v
1182 C4H9SH 1-Butanethiol   
1183 BrONO2 Bromine nitrate 1A'Cs
1184 SO2F2 Sulfuryl fluoride 1A1C2v
1185 CF4 Carbon tetrafluoride 1A1Td
1186 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1187 CF2Cl2 difluorodichloromethane 1A1C2v
1188 TiF4 Titanium tetrafluoride 1A1Td
1189 CFCl3 Trichloromonofluoromethane 1A1C3v
1190 CF3Br Bromotrifluoromethane 1A1C3v
1191 GeF4 Germanium tetrafluoride 1A1Td
1192 CCl4 Carbon tetrachloride 1A1Td
1193 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1194 CBrCl2F bromodichlorofluoromethane   
1195 CBrCl3 Methane, bromotrichloro- 1A1C3v
1196 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1197 CBr2ClF dibromochlorofluoromethane   
1198 CBr2Cl2 dibromodichloromethane 1A1C2v
1199 CFBr3 fluorotribromomethane 1A1C3v
1200 CBr3Cl tribromochloromethane 1A1C3v
1201 SiBr4 Silicon tetrabromide 1A1Td
1202 GeBr4 Germanium tetrabromide   
1203 ClOF3 Chlorine trifluoride oxide 1A'Cs
1204 SF4 Sulfur tetrafluoride 1A1C2v
1205 SeF4 Selenium tetrafluoride   
1206 SCl4 Sulfur tetrachloride   
1207 C2HF3 Trifluoroethylene 1A'Cs
1208 C2HF3+ Trifluoroethylene cation 2A"Cs
1209 CHClCCl2 Trichloroethylene 1A'Cs
1210 HClO4 perchloric acid 1ACs
1211 CF3OH trifluoromethanol 1A'Cs
1212 CH2ClCCCl 1,3-dichloropropyne   
1213 CHCl2CCH 3,3-dichloropropyne   
1214 CHCl2CHO dichloroacetaldehyde   
1215 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1216 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1217 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1218 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1219 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1220 SiCl3CH3 methyltrichlorosilane 1A1C3v
1221 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1222 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1223 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1224 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1225 CH2FCH2CH2F 1,3-difluoropropane   
1226 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1227 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1228 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1229 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1230 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1231 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1232 C2H2N2O Furazan   
1233 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1234 NH3BF3 Amminetrifluoroboron 1A1C3v
1235 C6H2 hexatriyne 1ΣgD∞h
1236 C6H5- phenyl anion 1A1C2v
1237 C6H6 Prismane   
1238 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1239 C6H6 Benzene 1A1gD6h
1240 C6H6 Benzvalene 1A1C2v
1241 C6H6 Dewar Benzene   
1242 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1243 C6H6 Trimethylenecycopropane 1A'D3h
1244 C6H7+ benzene, protonated 1A1C2v
1245 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1246 C6H10 1,5-Hexadiene 1AgC2
1247 C6H10 3-Hexyne 1A1C2v
1248 C6H10 cyclohexene 1AC2
1249 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1250 C6H12 (E)-hex-3-ene 1AGCi
1251 C6H12 (Z)-hex-2-ene 1AC1
1252 C6H12 (Z)-hex-3-ene 1AC2
1253 C6H12 2,3-dimethylbut-1-ene 1A'C2
1254 C6H12 Cyclohexane 1A1gChair
1255 C6H12 Cyclohexane 1Atwist boat
1256 C6H12 Cyclopentane, methyl- 1AC1
1257 C6H12 hex-1-ene 1A'Cs
1258 C6H14 Butane, 2,2-dimethyl- 1A'C1
1259 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1260 C6H14 Hexane 1AgC2h
1261 C6H14 Pentane, 2-methyl- 1AC1
1262 C6H14 Pentane, 3-methyl- 1A'Cs
1263 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1264 C4H2N2 Fumaronitrile 1AgC2h
1265 C2H2N4 sym-tetrazine 1AgD2h
1266 C4H4N2 1,3-Diazine 1A1C2v
1267 C4H4N2 Pyrazine 1AgD2h
1268 C4H4N2 Pyridazine 1A1C2v
1269 C4H4N2 Succinonitrile 1AgC2h
1270 C5H5N Pyridine 1A1C2v
1271 C5H6N+ Pyridinium 1A1C2v
1272 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1273 C5H9N Pentanenitrile 1A'Cs
1274 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1275 Na2CO3 Sodium Carbonate 1A1C2v
1276 MgSO4 Magnesium Sulfate 1A1C2v
1277 C3H2O3 vinylene carbonate   
1278 C2H2O4 Oxalic Acid 1AgC2h
1279 C2H4N2S2 Ethanedithioamide 1AGC2h
1280 C2H4CO3 Ethylene carbonate 1A1C2v
1281 C2H4CO3 Ethylene carbonate 1AC2
1282 C2H4O4 Formic acid dimer 1AGC2h
1283 C5H6O 2H-Pyran   
1284 C5H6O 2-methylfuran 1A'Cs
1285 C5H6O 3-Methylfuran 1A'Cs
1286 C5H6O Pentadienal   
1287 C4H6O2 γ–Butyrolactone 1AC1
1288 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1289 C4H6O2 Crotonic Acid 1A'Cs
1290 C3H6O3 1,3,5-Trioxane 1A1C1
1291 C3H6S3 1,3,5-Trithiane 1A1C3v
1292 C4H7NO Ethoxyacetonitrile 1A'Cs
1293 C4H7NO Methacrylamide 1AC1
1294 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1295 C3H7ONO Propyl nitrite 1AC1
1296 CH3CH(NH2)COOH Alanine 1AC1
1297 CH3NHCH2COOH Sarcosine 1AC1
1298 NH2CH2CH2COOH β–alanine 1AC1
1299 NH2COOC2H5 Urethane 1AC1
1300 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1301 C5H8O Cyclopentanone 1AC2
1302 C5H8O Methyl cyclopropyl ketone 1A'Cs
1303 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1304 C4H8O2 1,4-Dioxane 1AgC2h
1305 C4H8O2 Ethyl acetate 1A'Cs
1306 C3H8O3 1,2,3-Propanetriol 1AC1
1307 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1308 C5H10O 2-methylbutyraldehyde 1AC1
1309 C5H10O 2-Pentanone 1AC1
1310 C5H10O 3-Pentanone 1A1C2v
1311 C5H10O Cyclopentanol 1AC1
1312 C5H10O Pentanal 1A'C1
1313 C4H10O2 1,3-Butanediol 1AC1
1314 C4H10O2 1,4-Butanediol 1AgC2h
1315 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1316 C4H10OS Diethyl sulfoxide 1AC1
1317 C5H12O 1-Butanol, 2-methyl- 1AC1
1318 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1319 C5H12O 1-Pentanol 1A'Cs
1320 C5H12S 1-Pentanethiol 1A'C1
1321 C4F2 difluorobutadiyne   
1322 ClCOClCO Oxalyl chloride 1AGC2h
1323 CF3CN Acetonitrile, trifluoro- 1A1C3v
1324 B2Cl4 Diboron tetrachloride 1A1D2
1325 C2F4 Tetrafluoroethylene 1AgD2h
1326 C2ClF3 Ethene, chlorotrifluoro-   
1327 CF2CCl2 difluorodichloroethylene 1A1C2v
1328 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1329 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1330 C2Cl4 Tetrachloroethylene 1AgD2h
1331 C2Br4 tetrabromoethene   
1332 CF3OF Trifluoromethylhypofluorite 1A'Cs
1333 SiF5- silicon pentafluoride anion   
1334 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1335 PF5 Phosphorus pentafluoride 1A1'D3h
1336 SF5 Sulfur pentafluoride 2A1C4v
1337 SF5+ pentafluoro sulfur cation 1A1'D3h
1338 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1339 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1340 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1341 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1342 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1343 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1344 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1345 C4H3ClO Furan, 2-chloro 1A'Cs
1346 C4H3ClO Furan,3-chloro 1A'Cs
1347 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
1348 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
1349 C4H8O2 Butanoic acid 1AC1
1350 C7H7 cycloheptatrienyl radical 2A2C2v
1351 C7H7+ cycloheptatrienyl cation 1A1'D7h
1352 C7H8 Norbornadiene 1A1C2v
1353 C7H12 Norbornane 1A1C2v
1354 C7H14 cycloheptane 1AC2
1355 C7H16 heptane 1A1C2v
1356 CH(CN)3 tricyanomethane   
1357 HN=C=C(CN)2 Dicyanoketenimine   
1358 C6H5NH2 aniline 1A'Cs
1359 C6H13N cyclohexanamine 1AC1
1360 C4H2O3 Maleic Anhydride 1A1C2v
1361 C5H4O2 furfural 1A'OCCO cis
1362 C5H4O2 furfural 1A'OCCO trans
1363 C5H5NO 2-Pyridinol 1A'Cs
1364 C5H5NO 3-Pyridinol 1A'Cs
1365 C6H5OH phenol 1A'Cs
1366 C6H6O 2,5-Cyclohexadienone 1A1C2v
1367 HO2CCHNH2CH2OH Serine 1AC1
1368 C5H8O2 Acetylacetone 1AC2
1369 C7H10 Norbornene   
1370 C6H10O cyclohexanone 1A'Cs
1371 C6H12O Oxepane   
1372 F2CCCF2 tetrafluoroallene   
1373 CF3COO- trifluoro acetate anion 1A'Cs
1374 PF6 Hexafluorophosphate neutral 2B2C2v
1375 PF6- Hexafluorophosphate ion 1A1GOh
1376 SF6 Sulfur Hexafluoride 1A1GOh
1377 SeF6 Selenium hexafluoride 1A1GOh
1378 SF5Cl sulfur chloropentafluoride 1A1C4v
1379 CF3CHF2 pentafluoroethane 1A'Cs
1380 C6H5Cl chlorobenzene 1A1C2v
1381 C6H5Br bromobenzene 1A1C2v
1382 C8H6 Calicene 1A1C2v
1383 C6H5CHCH2 Styrene 1A'Cs
1384 C8H8 cubane 1A1GOh
1385 C6H5CH2CH3 Ethylbenzene 1A'Cs
1386 C8H14 Bicyclo[2.2.2]octane 1A1D3
1387 C8H18 Octane 1AGC2h
1388 C6H5CN phenyl cyanide 1A1C2v
1389 C6H12N2 Triethylenediamine 1A1'D3h
1390 S4N4 Tetrasulfur tetranitride   
1391 C6H4O2 parabenzoquinone 1AgD2h
1392 C6H5CHO benzaldehyde 1A'Cs
1393 C6H5OCH3 Anisole 1A'Cs
1394 C5H9NO2 Proline 1AC1
1395 C6H12O2 Hexanoic acid 1A1Cs
1396 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1397 C4F4 tetrafluorcyclobutadiene 1AGC2h
1398 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1399 C2F6 hexafluoroethane 1A1gD3d
1400 C2Cl6 hexachloroethane 1A1gD3d
1401 C6H4F2 orthodifluorobenzene 1A1C2v
1402 C6H4F2 1,4-difluorobenzene 1AgD2h
1403 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1404 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1405 C6H4Cl2 1,4-dichlorobenzene   
1406 C6H5NO nitrosobenzene 1A'Cs
1407 C9H12 n-propyl benzene 1A'Cs
1408 C(CN)4 tetracyanomethane 1A1Td
1409 C3H3N3O3 cyanuric acid 1A1'D3h
1410 C6H5NO2 Nitrobenzene 1A1C2v
1411 C6H5COOH benzoic acid 1A'Cs
1412 C3F6 hexafluoropropene   
1413 C8H18O 1-Octanol   
1414 C10H8 Azulene 1A1C2v
1415 C10H8 naphthalene 1AgD2h
1416 C10H10 bullvalene   
1417 C10H16 adamantane 1A1Td
1418 C10H22 Decane 1AGC2h
1419 C4F6 perfluorobutadiene 1AgC2h
1420 C4F6 perfluorobutadiene 1AC2
1421 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1422 C3F8 perfluoropropane 1A1C2v
1423 B12H12-- Dodecahydrododecaborate(2-)   
1424 C12H8 biphenylene 1AgD2h
1425 C6F6 hexafluorobenzene 1A1GD6h
1426 S2F10 disulphur decafluoride   
1427 C13H10 Fluorene   
1428 C14H14 Bibenzyl 1AC2
1429 C12H10N2 azobenzene 1AGC2h
1430 C6H5COC6H5 benzophenone 1AC2
1431 C19H16 Triphenylmethane 1AC3
1432 C24H12 Coronene 1A1GD6h
1433 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 CaH Calcium monohydride cah  
35 CaH+ Calcium monohydride cation cah+  
36 ZnH Zinc monohydride znh  
37 CaH2 Calcium Hydride cah2  
38 ZnH2 Zinc hydride znh2  
39 B- Boron atom anion b-  
40 BH- boron monohydride anion bh-  
41 BH+ boron monohydride cation bh+  
42 AlH aluminum monohydride alh  
43 AlH- aluminum monohydride anion alh-  
44 AlH+ aluminum monohydride cation alh+  
45 BH2 boron dihydride bh2  
46 AlH2 aluminum dihydride alh2  
47 AlH2- aluminum dihydride anion alh2-  
48 AlH2+ aluminum dihydride cation alh2+  
49 BH3- boron trihydride anion bh3-  
50 AlH3+ aluminum trihydride cation alh3+  
51 AlH4- Aluminum tetrahydride anion alh4-  
52 C- Carbon atom anion c-  
53 Ti Titanium atom ti  
54 Ti- Titanium atom anion ti-  
55 Ti+ Titanium atom cation ti+  
56 Sn Tin atom sn  
57 Sn+ Tin cation sn+  
58 CH- methylidyne anion ch-  
59 CH+ Methylidyne cation ch+  
60 SiH2- silicon dihydride anion sih2-  
61 SiH2+ silicon dihydride cation sih2+  
62 SiH3- Silyl anion sih3-  
63 SiH4+ Silane cation sih4+  
64 SnH4 Stannane snh4  
65 N- Nitrogen atom anion n-  
66 P- Phosphorus atom anion p-  
67 P+ Phosphorus atom cation p+  
68 Sb Antimony atom sb  
69 NH Imidogen nh  
70 NH- Imidogen anion nh-  
71 NH+ imidogen cation nh+  
72 PH- phosphorus monohydride anion ph-  
73 PH+ phosphorus monohydride cation ph+  
74 SbH Antimony monohydride sbh  
75 ND2 Amidogen-d2 nd2  
76 NH2- amino anion nh2-  
77 PH2 Phosphino radical ph2  
78 PH2- Phosphino anion ph2-  
79 PH2+ Phosphino cation ph2+  
80 AsH2 Arsenic dihydride ash2  
81 ND3 Ammonia-d3 nd3  
82 SbH3 Stibine sbh3  
83 O- Oxygen atom anion o-  
84 Cr Chromium atom cr  
85 Te Tellurium atom te  
86 Te+ Tellurium atom cation te+  
87 DO Hydroxyl-d od  
88 DS Mercapto-d ds  
89 TeH Telluryl radical teh  
90 D2O Deuterium oxide d2o  
91 D2S Hydrogen sulfide-d2 d2s  
92 H2Te Hydrogen Telluride h2te  
93 Mn Manganese atom mn  
94 I Iodine atom iodine  
95 I- Iodine atom anion iodine-  
96 I+ Iodine atom cation iodine+  
97 DF Hydrofluoric acid-d df  
98 DCl Hydrochloric acid-d dcl  
99 HI Hydrogen iodide hi  
100 HI+ Hydrogen iodide cation hi+  
101 H2F+ dihydrogen fluoride cation h2f+  
102 H2I+ Iodonium h2i+  
103 Ne- Neon atom anion ne-  
104 Ar- Argon atom anion ar-  
105 Ar+ Argon atom cation ar+  
106 Fe Iron atom fe  
107 Xe Xenon atom xe  
108 NeH+ neon hydrogen cation neh+  
109 XeH+ Xenon, protonated xeh+  
110 Co Cobalt atom cobalt  
111 Ni Nickel atom ni  
112 Li2- lithium diatomic anion li2-  
113 NaLi- lithium sodium anion lina-  
114 NaLi+ lithium sodium cation lina+  
115 LiK Lithium Potassium lik  
116 NaK Sodium Potassium nak  
117 NaK+ Sodium Potassium diatomic cation nak+  
118 K2 Potassium diatomic k2  
119 Cu2 Copper diatomic cu2  
120 Be2- Beryllium diatomic anion be2-  
121 Be2+ Beryllium diatomic cation be2+  
122 Mg2- magnesium diatomic anion mg2-  
123 Mg2+ magnesium diatomic cation mg2+  
124 Ca2 Calcium diatomic ca2  
125 B2- Boron diatomic anion b2-  
126 Al2 Aluminum diatomic al2  
127 Al2- aluminum diatomic anion al2-  
128 Al2+ aluminum diatomic cation al2+  
129 CaC Calcium monocarbide cac  
130 BC- boron monocarbide anion bc-  
131 BC+ boron monocarbide cation bc+  
132 C2- carbon diatomic anion c2-  
133 SiC- silicon monocarbide anion sic-  
134 SiC+ silicon monocarbide cation sic+  
135 Si2 Silicon diatomic si2  
136 Si2- silcon diatomic anion si2-  
137 Si2+ silcon diatomic cation si2+  
138 C2H+ Ethynyl cation c2h+  
139 ZnCH2 Zinc methylene znch2  
140 CCH2 vinylidene vinylidene  
141 CuCH3 monomethyl copper cuch3  
142 ZnCH3 Zinc monomethyl znch3  
143 CH3CH methylmethylene ch3ch  
144 CH2SiH2 silaethylene ch2sih2  
145 C2H5+ Ethyl cation c2h5+  
146 CH3SiH3 methyl silane ch3sih3  
147 GeH3CH3 methyl germane geh3ch3  
148 LiN+ Lithium Nitride cation lin+  
149 BeN- Beryllium mononitride anion ben-  
150 BN- boron nitride anion bn-  
151 AlN- aluminum mononitride anion aln-  
152 AlN+ aluminum mononitride cation aln+  
153 BN+ boron nitride cation bn+  
154 AlN Aluminum nitride aln  
155 CN+ Cyano cation cn+  
156 CP Carbon monophosphide cp  
157 CP- carbon monophosphide anion cp-  
158 CP+ carbon monophosphide cation cp+  
159 SiN Silicon nitride sin  
160 SiN- silicon mononitride anion sin-  
161 SiN+ silicon mononitride cation sin+  
162 SiP- Silicon monophosphide anion sip-  
163 SiP+ Silicon monophosphide cation sip+  
164 TiN Titanium mononitride tin  
165 PN- phosphorus nitride anion pn-  
166 PN+ phosphorus nitride cation pn+  
167 P2- phosphorus diatomic anion p2-  
168 P2+ phosphorus diatomic cation p2+  
169 SbN Antimony nitride sbn  
170 As2 Arsenic diatomic as2  
171 HNB hydrogen nitrogen boron hnb  
172 HNC hydrogen isocyanide hnc  
173 HCP Phosphaethyne hcp  
174 NNH Dinitrogen monohydride nnh  
175 HPO Hydrogen phosphorus oxide hpo  
176 HPO+ Hydrogen phosphorus oxide cation hpo+  
177 CNH2+ N-protonated hydrogen isocyanide cnh2+  
178 H2CN+ hydrocyanonium cation h2cn+  
179 HCNH+ N-protonated HCN hcnh+  
180 P2H4 Diphosphine p2h4  
181 CH3PH2 Methyl phosphine ch3ph2  
182 CH3NH3+ protonated methylamine ch3nh3+  
183 LiO- lithium oxide anion lio-  
184 LiO+ lithium oxide cation lio+  
185 NaO- sodium oxide anion nao-  
186 NaO+ sodium oxide cation nao+  
187 KO Potassium monoxide ko  
188 KO+ Potassium monoxide cation ko+  
189 CuO Copper Monoxide cuo  
190 BeO- Beryllium monoxide anion beo-  
191 BeS beryllium sulfide bes  
192 MgO magnesium oxide mgo  
193 MgO- magnesium oxide anion mgo-  
194 MgO+ magnesium oxide cation mgo+  
195 CaO Calcium monoxide cao  
196 MgS magnesium sulfide mgs  
197 MgS- magnesium sulfide anion mgs-  
198 MgS+ magnesium sulfide cation mgs+  
199 CaS Calcium sulfide cas  
200 ZnO zinc monoxide zno  
201 ZnS Zinc sulfide zns  
202 BeS- Beryllium monosulfide anion bes-  
203 BeS+ Beryllium monosulfide cation bes+  
204 BO- boron monoxide anion bo-  
205 AlO Aluminum monoxide alo  
206 AlO- Aluminum monoxide anion alo-  
207 AlO+ aluminum monoxide cation alo+  
208 BS boron sulfide bs  
209 BS- boron monosulfide anion bs-  
210 BS+ boron monosulfide cation bs+  
211 AlS Aluminum sulfide als  
212 AlS- aluminum monosulfide anion als-  
213 AlS+ aluminum monosulfide cation als+  
214 BO+ boron monoxide cation bo+  
215 CS carbon monosulfide cs  
216 CS- carbon monosulfide anion cs-  
217 CS+ carbon monosulfide cation cs+  
218 SiO- silicon monoxide anion sio-  
219 SiO+ silicon monoxide cation sio+  
220 SiS- silicon monosulfide anion sis-  
221 SiS+ silicon monosulfide cation sis+  
222 CSe- Carbon monoselenide anion cse-  
223 CSe+ Carbon monoselenide cation cse+  
224 NS+ nitrogen sulfide cation ns+  
225 PO- phosphorus monoxide anion po-  
226 PO+ phosphorus monoxide cation po+  
227 PS- phosphorus monosulfide anion ps-  
228 PS+ phosphorus monosulfide cation ps+  
229 AsO Arsenic monoxide aso  
230 SO- sulfur monoxide anion so-  
231 S2- sulfur diatomic anion s2-  
232 S2+ sulfur diatomic cation s2+  
233 SeO- selenium monoxide anion seo-  
234 SeO+ selenium monoxide cation seo+  
235 SeS Selenium monosulfide ses  
236 SeS- selenium monosulfide anion ses-  
237 SeS+ selenium monosulfide cation ses+  
238 TeO Tellurium monoxide teo  
239 Se2- selenium diatomic anion se2-  
240 Se2+ selenium diatomic cation se2+  
241 Te2 Tellurium diatomic te2  
242 NaOH sodium hydroxide naoh  
243 KOH Potassium hydroxide koh  
244 MgOH magnesium hydroxide mgoh  
245 CaOH Calcium monohydroxide caoh  
246 HCS Thioformyl radical hcs  
247 HCS- Thioformyl anion hcs-  
248 HCS+ Thioformyl cation hcs+  
249 HNO- Nitrosyl hydride anion hno-  
250 HNS Sulfur imide hns  
251 HNS- Sulfur imide anion hns-  
252 HO2- Hydroperoxy anion ho2-  
253 CH3O Methoxy radical ch3o  
254 CH3S thiomethoxy ch3s  
255 H3O2+ hydrogen peroxide, protonated h3o2+  
256 H2ONH3 Water Ammonia Dimer h2onh3  
257 LiCl- lithium chloride anion licl-  
258 LiCl+ lithium chloride cation licl+  
259 NaF- sodium fluoride anion naf-  
260 KF Potassium Fluoride kf  
261 NaCl- sodium chloride anion nacl-  
262 NaCl+ sodium chloride cation nacl+  
263 KCl Potassium Chloride kcl  
264 CuF Copper monofluoride cuf  
265 LiBr- lithium bromide anion libr-  
266 LiBr+ lithium bromide cation libr+  
267 CuCl Copper monochloride cucl  
268 NaBr Sodium Bromide nabr  
269 NaBr- sodium bromide anion nabr-  
270 NaBr+ sodium bromide cation nabr+  
271 KBr Potassium Bromide kbr  
272 LiI Lithium Iodide lii  
273 NaI Sodium Iodide nai  
274 KI Potassium Iodide ki  
275 LiF- lithium fluoride anion lif-  
276 BeF Beryllium monofluoride bef  
277 BeF+ Beryllium monofluoride cation bef+  
278 BeCl beryllium monochloride becl  
279 MgF Magnesium monofluoride mgf  
280 MgF- magnesium fluoride anion mgf-  
281 CaF Calcium monofluoride caf  
282 MgCl magnesium monochloride mgcl  
283 MgCl- magnesium monochloride anion mgcl-  
284 MgCl+ magnesium monochloride cation mgcl+  
285 CaCl calcium monochloride cacl  
286 ZnF- Zinc monofluoride anion znf-  
287 ZnF+ Zinc monofluoride cation znf+  
288 ZnCl Zinc monochloride zncl  
289 CaBr Calcium monobromide cabr  
290 BeCl- beryllium monochloride anion becl-  
291 BeCl+ beryllium monochloride cation becl+  
292 BF- Boron monofluoride anion bf-  
293 BF+ Boron monofluoride cation bf+  
294 AlF- Aluminum monofluoride anion alf-  
295 AlF+ Aluminum monofluoride cation alf+  
296 BCl boron monochloride bcl  
297 BCl- boron monochloride anion bcl-  
298 BCl+ boron monochloride cation bcl+  
299 AlCl- aluminum monochloride anion alcl-  
300 AlCl+ aluminum monochloride cation alcl+  
301 AlI Aluminum monoiodide ali  
302 CF- carbon monofluoride anion cf-  
303 CF+ carbon monofluoride cation cf+  
304 CCl carbon monochloride ccl  
305 CCl- carbon monochloride anion ccl-  
306 CCl+ carbon monochloride cation ccl+  
307 SiCl- silicon monochloride anion sicl-  
308 SiCl+ silicon monochloride cation sicl+  
309 NF nitrogen fluoride nf  
310 NF- nitrogen monofluorine anion nf-  
311 NF+ nitrogen monofluoirde cation nf+  
312 NCl- nitrogen monochloride anion ncl-  
313 NCl+ nitrogen monochloride cation ncl+  
314 PF phosphorus monofluoride pf  
315 PF- phosphorus monofluoride anion pf-  
316 PF+ phosphorus monofluoride cation pf+  
317 PCl phosphorus chloride pcl  
318 PCl- phosphorus monochloride anion pcl-  
319 PCl+ phosphorus monochloride cation pcl+  
320 SbF Antimony monofluoride sbf  
321 SbCl Antimony monochloride sbcl  
322 FO- flourine oxide anion fo-  
323 FO+ fluorine monoxide cation fo+  
324 ClO- chlorine monoxide anion clo-  
325 SF- sulfur monofluoride anion sf-  
326 SCl- sulfur monochloride anion scl-  
327 IO Iodine monoxide io  
328 ClF- clorine monofluoride anion clf-  
329 BrF- bromine fluoride anion brf-  
330 BrF+ bromine fluoride cation brf+  
331 BrCl- bromine chloride anion brcl-  
332 BrCl+ bromine chloride cation brcl+  
333 IF Iodine monofluoride if  
334 ICl Iodine monochloride icl  
335 IBr Iodine monobromide ibr  
336 I2 Iodine diatomic i2  
337 I2+ Iodine diatomic cation i2+  
338 DOCl Hypochlorous acid-d docl  
339 HOI Hypoiodous acid hoi  
340 FHF Hydrogen difluoride fhf  
341 NH2F monofluoroamine nh2f  
342 H2F2 Hydrogen fluoride dimer h2f2  
343 CH3I methyl iodide ch3i  
344 SiH3I Silyl Iodide sih3i  
345 Ne2 Neon diatomic ne2  
346 C3+ carbon trimer cation c3+  
347 C3H3 Propargyl radical propargyl  
348 C3H3- Propargyl anion c3h3-  
349 C3H3+ cyclopropenyl cation cpr+  
350 C3H3+ Propargyl cation c3h3+  
351 Zn(CH3)2 dimethyl zinc dmz  
352 SiH2(CH3)2 dimethylsilane dms  
353 KCN Potassium cyanide kcn  
354 CuCN Copper cyanide cucn  
355 N3- azide anion n3-  
356 HCNN diazomethyl radical hcnn  
357 CH3NC methyl isocyanide ch3nc  
358 CH2CHNH2 aminoethene aminoethene  
359 CH2NCH3 N-methylmethanimine nmm  
360 NH2BHNH2 diaminoborane nh2bhnh2  
361 NH2CH2NH3+ diaminoethane, protonated pdam  
362 CNO- fulminate cno-  
363 NCO- cyanate nco-  
364 SCN thiocyanato radical scn  
365 SCN- thiocyanide anion scn-  
366 BO2 Boron dioxide bo2  
367 BO2- Boron dioxide anion bo2-  
368 BO2+ Boron dioxide cation bo2+  
369 N2O+ Nitrous oxide cation n2o+  
370 OCS+ Carbonyl sulfide cation cos+  
371 SiO2 silicon dioxide sio2  
372 CS2+ Carbon disulfide cation cs2+  
373 SCTe Carbon sulfide Telluride scte  
374 NO2- Nitrogen dioxide anion no2-  
375 PO2 Phosphorus dioxide po2  
376 PO2- Phosphorus dioxide anion po2-  
377 PO2+ Phosphorus dioxide cation po2+  
378 O3- Ozone anion o3-  
379 O3+ Ozone cation o3+  
380 SO2- Sulfur dioxide anion so2-  
381 SO2+ Sulfur dioxide cation so2+  
382 TeO2 Tellurium Dioxide teo2  
383 CS2H+ Carbon disulfide, protonated cs2h+  
384 HOCN cyanic acid hocn  
385 HCO2- formate anion hco2-  
386 HNNO nitrosoazane hnno  
387 HOCO+ Hydrocarboxyl cation hoco+  
388 HNO2 Nitrous acid hno2  
389 HNO2+ nitrous acid cation hno2+  
390 CH2CO+ Ketene cation ch2co+  
391 HCCOH ethynol hccoh  
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 CH3CH2O Ethoxy radical ethoxy  
405 CH3OCH2 methoxymethyl radical ch3och2  
406 CH3OHH2O methanol water dimer ch3ohh2o  
407 ZnF2 Zinc difluoride znf2  
408 FCN Cyanogen fluoride fcn  
409 ClCN chlorocyanogen clcn  
410 ICN Cyanogen iodide icn  
411 MgCl2 Magnesium dichloride mgcl2  
412 CaCl2 Calcium Chloride cacl2  
413 ZnCl2 Zinc dichloride zncl2  
414 CaBr2 Calcium dibromide cabr2  
415 CaF2 Calcium difluoride caf2  
416 BrNO Nitrosyl bromide brno  
417 INO Nitrosyl iodide ino  
418 CF2- Difluoromethylene anion cf2-  
419 CF2+ Difluoromethylene cation cf2+  
420 CCl2 dichloromethylene ccl2  
421 CCl2- dichloromethylene anion ccl2-  
422 CCl2+ dichloromethylene cation ccl2+  
423 SiCl2 Dichlorosilylene sicl2  
424 FOO Dioxygen monofluoride radical foo  
425 ClOO chloroperoxy radical cloo  
426 ClOO+ chloroperoxy cation cloo+  
427 OClO+ Chlorine dioxide cation oclo+  
428 ClS2 Sulfur chloride cls2  
429 NF2 Difluoroamino radical nf2  
430 NF2+ Difluoroamino cation nf2+  
431 F2O Difluorine monoxide f2o  
432 SF2+ sulfur difluoride cation sf2+  
433 Cl2O Dichlorine monoxide cl2o  
434 BrOCl Bromine hypochlorite brocl  
435 BrOBr Bromine oxide brobr  
436 I3- triiodide i3-  
437 HCCF+ fluoroacetylene cation hccf+  
438 HFCO formyl fluoride hfco  
439 COHCl Formyl chloride cohcl  
440 COHBr Formyl bromide cohbr  
441 BHF2 Difluoroborane bhf2  
442 BHCl2 Borane, dichloro- bhcl2  
443 HOClO Chlorous acid hoclo  
444 CH2FCl fluorochloromethane ch2fcl  
445 CH2FI fluoroiodomethane ch2fi  
446 CH2ClI chloroiodomethane ch2cli  
447 CH2BrI bromoiodomethane ch2bri  
448 CH2I2 Diiodomethane ch2i2  
449 CH2CHF+ fluoroethene cation ch2chf+  
450 C2H3Br vinyl bromide c2h3br  
451 C2H3I Vinyl iodide c2h3i  
452 CH3OCl methyl hypochlorite ch3ocl  
453 CH3SiFH2 fluoromethylsilane ch3sifh2  
454 C2H5I Ethyl iodide c2h5i  
455 XeF2 Xenon difluoride xef2  
456 C4+ Carbon tetramer cation c4+  
457 C2H3CCH 1-Buten-3-yne c2h3cch  
458 H2CCCCH2 Butatriene h2cccch2  
459 C4H6 Cyclobutene c822355  
460 C4H6 Methylenecyclopropane c6142730  
461 CH2CCHCH3 1,2-Butadiene butad12  
462 CH3CCCH3 2-Butyne c503173  
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 SiH(CH3)3 trimethylsilane trimsi  
471 C2N2+ Cyanogen cation c2n2+  
472 P4 Phosphorus tetramer p4  
473 HCCCN Cyanoacetylene hcccn  
474 C3H7N Cyclopropylamine cpram  
475 C3H7N Azetidine azet  
476 CH3NHNHCH3 dimethyl hydrazine dmh  
477 As(CH3)3 trimethyl arsine tmas  
478 Li2O2 dilithium dioxide li2o2  
479 K2O2 dipotassium dioxide k2o2  
480 B2O2 Diboron dioxide b2o2  
481 CO3-- carbonate co3--  
482 NO3 Nitrogen trioxide no3  
483 SO3- Sulfur trioxide anion so3-  
484 SO3+ Sulfur trioxide cation so3+  
485 TeO3 Tellurium trioxide teo3  
486 HSO3 Hydroxysulfonyl radical hso3  
487 C2H2CO cyclopropenone c2h2co  
488 HCCCHO 2-propynal hcccho  
489 C2H2O2+ Ethanedial cation c2h2o2+  
490 H2CO3 Carbonic acid h2co3  
491 H2CS3 thiocarbonic acid h2cs3  
492 CH3ONO Methyl nitrite ch3ono  
493 H3BO3 Boric acid h3bo3  
494 C3H4O allenol c9000071  
495 C3H4O Cyclopropanone cpone  
496 C3H4O Methylketene c6004440  
497 NH2CONH2+ Urea cation urea+  
498 C2H4O2 1,3-dioxetane c2h4o2  
499 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
500 C2H5OO ethylperoxy radical c2h5oo  
501 C3H6S Thiirane, methyl- methiirane  
502 CH3OOCH3 dimethylperoxide dmp  
503 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
504 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
505 CH3COHCH3+ acetone, protonated acetoneh+  
506 CH3SCH2CH3 Ethane, (methylthio)- etsme  
507 Na2F2 Sodium Fluoride Dimer na2f2  
508 Na2Cl2 Disodium dichloride na2cl2  
509 C2F2 difluoroacetylene c2f2  
510 C2Cl2 dichloroacetylene c2cl2  
511 C2Cl2+ dichloroacetylene cation c2cl2+  
512 ClNO2 Nitryl chloride clno2  
513 BrONO Bromine nitrite brono  
514 N2F2 (Z)-Difluorodiazene n2f2_z  
515 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
516 COBr2 Carbonic dibromide cobr2  
517 BF3- Borane, trifluoro- anion bf3-  
518 AlF2Cl Aluminum chloride difluoride alclf2  
519 AlFCl2 Aluminum dichloride fluoride alcl2f  
520 AlCl3 Aluminum trichloride alcl3  
521 AlBr3 Aluminum Bromide albr3  
522 ClO3 Chlorine trioxide clo3  
523 ClO3- chlorate anion clo3-  
524 BrO3- Bromate anion bro3-  
525 CF3 Trifluoromethyl radical cf3  
526 CCl3 Trichloromethyl radical ccl3  
527 CCl3- Trichloromethyl anion ccl3-  
528 CCl3+ Trichloromethyl cation ccl3+  
529 SiCl3 trichlorosilyl radical sicl3  
530 SiCl3+ trichlorosilyl cation sicl3+  
531 FSSF Difluorodisulfane fssf  
532 S2F2 Thio-thionyl fluoride s2f2  
533 SOCl2 thionyl chloride socl2  
534 SeOCl2 selenium oxychloride seocl2  
535 NF3- Nitrogen trifluoride anion nf3-  
536 NF3+ Nitrogen trifluoride cation nf3+  
537 PF3 Phosphorus trifluoride pf3  
538 AsF3 Arsenic trifluoride asf3  
539 PCl3 Phosphorus trichloride pcl3  
540 SbF3 Antimony Trifluoride sbf3  
541 SbCl3 Antimony Trichloride sbcl3  
542 AsBr3 Arsenic tribromide asbr3  
543 NI3 Nitrogen triiodide ni3  
544 PI3 Phosphorus triiodide pi3  
545 ClSSCl Disulfur dichloride s2cl2  
546 BrF3 Bromine trifluoride brf3  
547 IF3 iodone trifluoride if3  
548 SiHCl3 Trichlorosilane sihcl3  
549 CHF2I difluoroiodomethane chf2i  
550 CHFClI fluorochloroiodomethane chfcli  
551 CHCl2I dichloroiodomethane chcl2i  
552 CHI3 Iodoform chi3  
553 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
554 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
555 C2H2Br2 1,1-dibromoethene c2h2br2  
556 CH2FCHO Fluoroacetaldehyde ch2fcho  
557 CH3COF Acetyl fluoride ch3cof  
558 CH2ClCHO chloroacetaldehyde ch2clcho  
559 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
560 CH2CFCH3 2-fluoropropene 2fpro  
561 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
562 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
563 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
564 CH3CH2CH2Br n-propyl bromide prbr  
565 CH3CHBrCH3 i-propyl bromide iprbr  
566 C3H9O+ trimethyl oxonium cation c3h9o+  
567 C5H5- cylopentadienyl anion c5h5-  
568 C5H6 1,3-Cyclopentadiene c542927  
569 C5H6 3-Penten-1-yne, (E)- c2004695  
570 C5H6 3-Penten-1-yne, (Z)- c1574409  
571 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
572 C5H6 Cyclopropylacetylene c6746947  
573 C5H7 1,3-pentadienyl radical pdyl  
574 C5H7 cyclopentenyl radical cpyl  
575 C5H8 1,2-Butadiene, 3-methyl- c598254  
576 C5H8 1,2-Pentadiene c591957  
577 C5H8 1,3-Pentadiene, (E)- c2004708  
578 C5H8 1,3-Pentadiene, (Z)- c1574410  
579 C5H8 1,4-Pentadiene c591935  
580 C5H8 2,3-Pentadiene c591968  
581 C5H8 Cyclobutane, methylene- c1120565  
582 CH3CCCH2CH3 2-Pentyne 2pentyne  
583 C5H10 1-Butene, 2-methyl- c563462  
584 C5H10 2-Butene, 2-methyl- c513359  
585 C5H10 2-Pentene, (E)- c646048  
586 C5H10 2-Pentene, (Z)- c627203  
587 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
588 C5H11 2-Methylbut-2-yl radical c4348350  
589 C5H12 Propane, 2,2-dimethyl- neopentane  
590 N2O3 Dinitrogen trioxide n2o3  
591 C2H3N3 1H-1,2,4-Triazole c288880  
592 C4H5N (E)-2-Butenenitrile c627269  
593 C4H5N (Z)-2-Butenenitrile c1190767  
594 C4H5N 2H-pyrrole pyrrole2  
595 C4H5N 3H-pyrrole pyrrole3  
596 C4H5N Cyclopropanecarbonitrile c5500210  
597 CH2CHCH2CN Allylcyanide ch2chch2cn  
598 C4H9N Cyclobutylamine cbam  
599 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
600 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
601 C3O2+ Carbon suboxide cation c3o2+  
602 CaCO3 Calcium Carbonate caco3  
603 PO4--- phosphate po4---  
604 SO4-- sulfate so4--  
605 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
606 H2SO4 Sulfuric acid h2so4  
607 CH3C(O)OO acetyl peroxy radical ch3coo2  
608 CH3NO3 Methyl nitrate ch3no3  
609 C4H4O+ Furan cation furan+  
610 C3H4O2 propanedial propanedial  
611 C3H4O2 propenalol propenalol  
612 C2H4O3 trioxolane124 triox  
613 C4H6O cis-2-butenal butenal2c  
614 C4H6O Cyclobutanone cbutone  
615 C4H6O Furan, 2,3-dihydro- furan23h  
616 C4H6O Furan, 2,5-dihydro- furan25h  
617 CHOCHCHCH3 2-Butenal butenal2  
618 C4H6S Thiophene, 2,3-dihydro- thiop23h  
619 C4H6S Thiophene, 2,5-dihydro- thiop25h  
620 C2H6N2O Urea, methyl- c598505  
621 C3H6O2 1,3-Dioxolane dioxolane  
622 CH3SSSCH3 dimethyl trisulfide c2h6s3  
623 C4H8O Cyclobutanol c2919235  
624 C4H8O Furan, tetrahydro- thf  
625 C3H8O2 1,3-Propanediol c504632  
626 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
627 C3H8O2 Methane, dimethoxy- c109875  
628 C4H10O 1-Propanol, 2-methyl- c78831  
629 C4H10O 2-Butanol, (.+/-.)- butanol2  
630 C4H10O Propane, 2-methoxy- c598538  
631 C4H10O+ 1-Butanol cation butanol1+  
632 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
633 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
634 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
635 FNO3 Fluorine nitrate fno3  
636 ClONO2 Chlorine nitrate clono2  
637 TiCl4 Titanium tetrachloride ticl4  
638 ClO4- perchlorate anion clo4-  
639 BF4- tetrafluoroboron anion bf4-  
640 ClFO3 Perchloryl fluoride clfo3  
641 SO2Cl2 Sulfuryl chloride so2cl2  
642 F3NO Nitrogen trifluoride oxide f3no  
643 F3PO Phosphoryl fluoride pf3o  
644 Cl3PO Phosphoryl chloride pcl3o  
645 SiF4 Silicon tetrafluoride sif4  
646 CCl4+ Carbon tetrachloride cation ccl4+  
647 SiCl4 Silane, tetrachloro- sicl4  
648 CF3I trifluoroiodomethane cf3i  
649 GeCl4 Germanium Tetrachloride gecl4  
650 CCl3I trichloroiodomethane ccl3i  
651 CFClBrI fluorochlorobromoiodomethane cfclbri  
652 CF2I2 difluorodiiodomethane cf2i2  
653 CBr4 Carbon tetrabromide cbr4  
654 CCl2I2 dichlorodiiodomethane ccl2i2  
655 CBr3I tribromoiododmethane cbr3i  
656 CI4 tetraiodomethane ci4  
657 SiI4 silicon tetraiodide sii4  
658 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
659 HSO3F Fluorosulfonic acid hso3f  
660 CHClCCHCl 1,3-dichloroallene chclcchcl  
661 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
662 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
663 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
664 NH3BCl3 Amminetrichloroboron nh3bcl3  
665 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
666 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
667 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
668 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
669 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
670 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
671 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
672 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
673 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
674 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
675 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
676 C4H9F 1-fluorobutane butaf1  
677 CH3CHFCH2CH3 2-fluorobutane butaf2  
678 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
679 XeF4 Xenon tetrafluoride xef4  
680 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
681 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
682 C6H4 Benzyne benzyne  
683 C6H5 phenyl phenyl  
684 C6H6 2,4-Hexadiyne hexadiyne  
685 C6H6 3,4-Dimethylenecyclobutene cb34m  
686 C6H6+ Benzene cation c6h6+  
687 C6H8 (E)-hexa-1,3,5-triene c821078  
688 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
689 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
690 C6H8 1,3-Cyclohexadiene cyhexadiene13  
691 C6H8 1,4-Cyclohexadiene cyhexadiene14  
692 C6H8 3-Methylenecyclopentene c930267  
693 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
694 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
695 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
696 C6H10 1,3-Hexadiene, (E)- hexdi13e  
697 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
698 C6H10 1,4-Hexadiene, (E)- hexdi14t  
699 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
700 C6H10 1-Butyne, 3,3-dimethyl- c917920  
701 C6H10 1-Hexyne hexyne1  
702 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
703 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
704 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
705 C6H10 2-Hexyne c764352  
706 C6H10 Cyclopentene, 1-methyl- c693890  
707 C6H10 Cyclopentene, 3-methyl- c1120623  
708 C6H10 Cyclopentene, 4-methyl- c1759815  
709 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
710 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
711 C6H12 (E)-2-Hexene e2hexene  
712 C6H12 (E)-3-methylpent-2-ene c616126  
713 C6H12 (Z)-3-methylpent-2-ene c922623  
714 C6H12 2,3-dimethyl-but-2-ene tmeet  
715 C6H12 3-methylenepentane c760214  
716 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
717 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
718 C6H12 Ethylcyclobutane c4806615  
719 C4N2 2-Butynedinitrile c4n2  
720 C3H3N3 1,3,5-Triazine triazine135  
721 CH3N5 5-Aminotetrazole c4418615  
722 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
723 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
724 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
725 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
726 C5H5N E-2,4-pentadienenitrile bdcn  
727 B3N3H6 borazine borazine  
728 C6H6 Fulvene fulvene  
729 C4H6N2 1H-Imidazole, 2-methyl- c693981  
730 C5H7N (E)-2-Pentenenitrile c26294984  
731 C5H7N (E)-3-Pentenenitrile c16529661  
732 C5H7N (Z)-2-Pentenenitrile c25899507  
733 C5H7N Cyclobutanecarbonitrile c4426113  
734 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
735 C5H9N Butanenitrile, 2-methyl- c18936179  
736 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
737 C5H11N Cyclopentanamine cypentam  
738 C5H11N Piperidine piper  
739 C4H12N2 1,2-Butanediamine c4426486  
740 C4H12N2 2-Methyl-1,2-propanediamine c811938  
741 Li2CO3 Lithium Carbonate li2co3  
742 C2O4-- oxalate anion c2o4  
743 N2O4 Dinitrogen tetroxide n2o4  
744 C2H3NO3 Oxamic acid oxamic  
745 C4H4O2 2(5H)-Furanone furanone  
746 C4H4O2 2-Oxetanone, 4-methylene- c674828  
747 C2H4N2O2 Oxalamide oxalamide  
748 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
749 C3H4S3 1,3-Dithiolane-2-thione c822388  
750 C4H5NO 3-Methylisoxazole isox3m  
751 C4H5NO Isoxazole, 5-methyl- c5765446  
752 C4H5NS 4-Methylthiazole c693958  
753 C2H5NO3 Nitric acid, ethyl ester c625581  
754 C5H6S Thiophene, 2-methyl- c554143  
755 C5H6S Thiophene, 3-methyl- c616444  
756 C4H6O2 2,3-Butanedione c431038  
757 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
758 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
759 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
760 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
761 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
762 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
763 C4H6OS Vinyl sulfoxide c1115157  
764 CH6N4S Carbonothioic dihydrazide thiacarb  
765 C2H6N2O2 (E)-Azodioxymethane c37765154  
766 C2H6N2O2 Dimethylnitroamine c4164287  
767 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
768 C2H6O3S Sulfurous acid, dimethyl ester c616422  
769 C4H7NO 2-Pyrrolidinone c616455  
770 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
771 CH3CH(CH3)ONO Isopropyl nitrite c541424  
772 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
773 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
774 NH2CONHC2H5 Urea, ethyl- c625525  
775 C4H8O2 1,3-Dioxane dioxan13  
776 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
777 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
778 C4H8OS s-Ethyl thioacetate c625605  
779 C3H8O2S (Methylsulfonyl)ethane c594434  
780 C4H9NO Butanamide c541355  
781 C4H9NO Propanamide, 2-methyl- c563837  
782 C5H10O 2-Butanone, 3-methyl- c563804  
783 C5H10O Oxetane, 3,3-dimethyl- c6921353  
784 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
785 C5H10S 3-Ethylthio-1-propene c5296628  
786 C5H10S Cyclopentanethiol c1679078  
787 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
788 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
789 C4H10O2 1,1-Dimethoxyethane c534156  
790 C4H10S2 1,4-Butanedithiol budisl14  
791 C4H11NO Diethylhydroxylamine c3710847  
792 C5H12O 2-Butanol, 3-methyl- c598754  
793 C5H12O 2-Pentanol peol2  
794 C5H12O 3-Pentanol pentan3ol  
795 C5H12O Butane, 1-methoxy- meobu  
796 C5H12O Propane, 1-ethoxy- proet  
797 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
798 C5H12S 1-Butanethiol, 2-methyl- c1878188  
799 C5H12S 1-Butanethiol, 3-methyl- c541311  
800 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
801 C5H12S 2-Butanethiol, 2-methyl- c1679090  
802 C5H12S 2-Butanethiol, 3-methyl- c2084186  
803 C5H12S Butane, 1-(methylthio)- c628295  
804 C5H12S Ethyl propyl sulfide c4110503  
805 C5H12S Propane, 2-(ethylthio)- c5145993  
806 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
807 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
808 B2F4 Diboron tetrafluoride b2f4  
809 C2F4+ Tetrafluoroethylene cation c2f4+  
810 C2FCl3 fluorotrichloroethene c2fcl3  
811 AsF5 Arsenic pentafluoride asf5  
812 PCl5 Phosphorus pentachloride pcl5  
813 SbCl5 Antimony pentachloride sbcl5  
814 BrF5 bromine pentafluoride brf5  
815 ClF5 chlorinepentafluoride clf5  
816 IF5 pentafluoroiodine if5  
817 CF3CHO trifluoroacetaldehyde cf3cho  
818 CCl3CHO trichloroacetaldehyde ccl3cho  
819 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
820 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
821 CF3COOH trifluoroacetic acid cf3cooh  
822 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
823 C4H8Cl2 Butane, 1,2-dichloro- c616217  
824 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
825 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
826 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
827 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
828 C5H11Cl Pentane, 1-chloro- pencl1  
829 C6H5CH2 benzyl radical benzyl  
830 C7H8 cycloheptatriene cht  
831 C7H8 Quadricyclane qucy  
832 C7H16 2-methylhexane 2mhex  
833 C7H16 3-methylhexane hex3m  
834 C6H7N 2-Methylpyridine mp  
835 C6H15N triethylamine tea  
836 N2O5 Dinitrogen pentoxide n2o5  
837 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
838 C6H5O phenoxy radical phenoxy  
839 C5H5NO 2(1H)-Pyridinone c72762006  
840 C5H5NO 2(3H)-Pyridinone c9000048  
841 C5H5NO 2(5H)-Pyridinone c9000037  
842 C5H5NO 3(2H)-Pyridinone c9000004  
843 C5H5NO 3(4H)-Pyridinone c9000026  
844 C5H5NO 3(6H)-Pyridinone c9000015  
845 C5H5NO 4(1H)-Pryidinone c9000060  
846 C5H5NO 4(3H)-Pryidinone c9000059  
847 C5H5NO 4-Pyridinol c626642  
848 C6H6O 2,4-Cyclohexadienone c24599573  
849 C6H5SH Benzenethiol phsh  
850 C4H8O2S Sulfolane sulfolane  
851 CH(C2H3)3 trivinyl methane tvm  
852 C6H12O hexanal c6h12o  
853 C3H7OC3H7 di-n-propyl ether propr  
854 CF3COF trifluoroacetyl fluoride cf3cof  
855 CF3COCl trifluoroacetyl chloride cf3cocl  
856 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
857 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
858 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
859 CCl3CHCl2 pentachloroethane ccl3chcl2  
860 C6H5F Fluorobenzene bzf  
861 C6H5CCH phenylacetylene phac  
862 C8H6 benzocyclobutadiene bcbd  
863 C8H6 Pentalene pentalene  
864 C8H8 cyclooctatetraene cot  
865 CH3C6H4CH3 meta-xylene mxylene  
866 CH3C6H4CH3 paraxylene pxylene  
867 C8H16 cyclooctane cyclooct  
868 (CH3)3CC(CH3)3 tetramethylbutane tmb  
869 C4O4-- squarate dianion c4o4--  
870 S8 Octasulfur s8  
871 C4H4N2O2 Uracil uracil  
872 C6H12O2 Methyl pivalate c598981  
873 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
874 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
875 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
876 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
877 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
878 IF7 Iodine heptafluoride if7  
879 C6H4F2 metadifluorobenzene mdfb  
880 C9H8 Indene indene  
881 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
882 C9H20 Nonane nonane  
883 C5H4N4 purine purine  
884 C8H7N Indole indole  
885 CH3COC6H5 acetophenone acph  
886 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
887 C6H3F3 Benzene trifluoride 123 bzf3a  
888 C6N4 Tetracyanoethylene tcne  
889 Fe(CO)5 Iron pentacarbonyl ipc  
890 Fe(C5H5)2 ferrocene fecp2  
891 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
892 C12H8 Acenaphthylene acenaph  
893 C12H10 Heptalene heptalene  
894 C6H12O6 Inositol inositol  
895 C14H10 Anthracene anth  
896 C14H10 Phenanthrene phenanthrene  
897 C16H10 Pyrene pyrene  
898 C18H12 Tetracene tetracene