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 QCISD(T) /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 H3+ hydrogen trimer cation 1A1'D3h
7 He Helium atom 1SKh
8 He Helium atom   
9 He+ Helium atom cation 2SKh
10 HeH+ Helium hydride cation 1ΣC∞v
11 He2+ helium diatomic cation 2ΣuD∞h
12 Li Lithium atom 2SKh
13 Li- Lithium atom anion 1SKh
14 Na Sodium atom 2SKh
15 LiH Lithium Hydride 1ΣC∞v
16 LiH- lithium hydride anion 2ΣC∞v
17 LiH+ lithium hydride cation 2ΣC∞v
18 NaH sodium hydride 1ΣC∞v
19 NaH- sodium hydride anion 2ΣC∞v
20 NaH+ sodium hydride cation 2ΣC∞v
21 Be Beryllium atom 1SKh
22 Be+ Beryllium atom cation 2SKh
23 Mg Magnesium atom 1SKh
24 Mg+ Magnesium atom cation 2SKh
25 BeH beryllium monohydride 2ΣC∞v
26 BeH- berylium monohydride anion 1ΣC∞v
27 BeH+ beryllium monohydride cation 1ΣC∞v
28 MgH magnesium monohydride 2ΣC∞v
29 MgH- magnesium monohydride anion 1ΣC∞v
30 MgH+ magnesium monohydride cation 1ΣC∞v
31 TiH Titanium monohydride 4ΦC∞v
32 ZnH+ Zinc, protonated   
33 BeH2 beryllium dihydride 1ΣgD∞h
34 BeH2+ Beryllium dihydride cation 2ΣC∞v
35 BeH2+ Beryllium dihydride cation 2ΣuD∞h
36 BeH2+ Beryllium dihydride cation   
37 MgH2 magnesium dihydride 1ΣgD∞h
38 B Boron atom 2PKh
39 B Boron atom 4PKh
40 B+ Boron atom cation 1SKh
41 Al Aluminum atom 2PKh
42 Al- Aluminum atom anion 3PKh
43 Al+ Aluminum atom cation 1SKh
44 Sc Scandium atom 2DKh
45 Sc+ Scandium cation 3DKh
46 Ga Gallium atom 2P 
47 Ga- Gallium atom anion 3POh
48 Ga+ Gallium atom cation 1S 
49 BH Boron monohydride 1ΣC∞v
50 BH Boron monohydride 3ΠC∞v
51 BH- boron monohydride anion 2ΠC∞v
52 BH- boron monohydride anion 4ΣC∞v
53 BH+ boron monohydride cation 2ΣC∞v
54 AlH- aluminum monohydride anion 2ΠC∞v
55 AlH+ aluminum monohydride cation 2ΣC∞v
56 ScH Scandium monohydride 1ΣC∞v
57 ScH+ Scandium monohydride cation 2ΣC∞v
58 GaH Gallium monohydride 1ΣC∞v
59 GaH+ Gallium monohydride cation 2ΣC∞v
60 BH2- boron dihydride anion 3B1C2v
61 BH2- boron dihydride anion 1A1C2v
62 BH2+ Boron dihydride cation 1ΣgD∞h
63 AlH2- aluminum dihydride anion 1A1C2v
64 AlH2+ aluminum dihydride cation 1ΣgD∞h
65 BH3 boron trihydride 1A1'D3h
66 BH3- boron trihydride anion 2A2"D3h
67 BH3+ boron trihydride cation 2E'D3h
68 BH3+ boron trihydride cation 2B2C2v
69 BH3+ boron trihydride cation  C2v
70 AlH3 aluminum trihydride 1A1'D3h
71 AlH3- aluminum trihydride anion 2A2"D3h
72 AlH3- aluminum trihydride anion  C3v
73 AlH3+ aluminum trihydride cation 2ED3h
74 ScH3 Scandium trihydride 1A1'D3h
75 ScH3 Scandium trihydride 1A1C3v
76 GaH3 Gallium trihydride 1A1'D3h
77 BH4 borohydride 2B2C2v
78 BH4- borohydride anion 1A1Td
79 C Carbon atom 3P0Kh
80 C Carbon atom 3P1Kh
81 C- Carbon atom anion 2DKh
82 C+ Carbon atom cation 2PKh
83 Si Silicon atom 3PKh
84 Si Silicon atom 1SKh
85 Si- Silicon atom anion 4SKh
86 Si+ Silicon atom cation 2PKh
87 Ge Germanium atom 3PKh
88 Ge- Germanium anion 4SKh
89 Ge+ Germanium cation 2PKh
90 CH Methylidyne 2Π1/2C∞v
91 CH Methylidyne 4Σ-C∞v
92 CH- methylidyne anion 3ΣC∞v
93 CH+ Methylidyne cation 1ΣC∞v
94 SiH Silylidyne 2ΠC∞v
95 SiH- silicon monohydride anion 3ΣC∞v
96 SiH+ silicon monohydride cation 1ΣC∞v
97 GeH germylidene 2ΠC∞v
98 GeH+ Germaniun monohyrdide cation 1ΣC∞v
99 CH2 Methylene 3B1C2v
100 CH2 Methylene 3ΣGD∞h
101 CH2 Methylene 1A1C2v
102 CH2- methylene anion 2B1C2v
103 CH2+ methylene cation 2A1C2v
104 CH2+ methylene cation 2ΠD∞h
105 SiH2 silicon dihydride 3B1C2v
106 SiH2- silicon dihydride anion 2B1C2v
107 SiH2+ silicon dihydride cation 2A1C2v
108 GeH2 germylene 1A1C2v
109 GeH2- germylene anion 2B1C2v
110 CH3 Methyl radical 2A1D3h
111 CH3- methyl anion 1A1C3v
112 CH3+ methyl cation 1A1'D3h
113 SiH3 Silyl radical 2A1C3v
114 SiH3- Silyl anion 1A1C3v
115 SiH3+ Silyl cation 1A1'D3h
116 GeH3 Germyl radical 2A1C3v
117 GeH3+ germyl cation 1A1'D3h
118 CD4 methane-d4 1A1Td
119 CH2D2 methane-d2 1A1C2v
120 CH3D methane-d 1A1C3v
121 CH4 Methane 1A1Td
122 CH4- Methane anion 2A1Td
123 CH4- Methane anion 2A1C3v
124 CH4+ Methane cation 2B1C2v
125 CH4+ Methane cation 2T2Td
126 CH4+ Methane cation 2B2D2d
127 CHD3 methane-d3 1A1C3v
128 SiH2D2 silane-d2   
129 SiH4 Silane 1A1Td
130 GeH4 Germane 1A1Td
131 SiH5+ Silane, protonated   
132 N Nitrogen atom 4SKh
133 N Nitrogen atom 2DKh
134 N+ Nitrogen atom cation 3PKh
135 P Phosphorus atom 4SKh
136 V Vanadium atom 4FKh
137 V+ Vanadium atom cation 5DKh
138 As Arsenic atomic 4SKh
139 As- Arsenic anion 3PKh
140 As+ Arsenic cation 3PKh
141 NH Imidogen 1Σ+C∞v
142 NH- Imidogen anion 2ΠC∞v
143 NH+ imidogen cation 2ΠC∞v
144 PH phosphorus monohydride 3Σ-C∞v
145 PH phosphorus monohydride 1ΔC∞v
146 PH- phosphorus monohydride anion 2ΠC∞v
147 PH+ phosphorus monohydride cation 2ΠC∞v
148 AsH Arsenic monohydride 3ΣC∞v
149 AsH Arsenic monohydride 1ΣC∞v
150 AsH+ Arsenic monohydride cation 2ΠC∞v
151 NH2 Amino radical 2B1C2v
152 NH2- amino anion 1A1C2v
153 NH2+ Amino cation 3B1C2v
154 NH2+ Amino cation 1A1C2v
155 PH2- Phosphino anion 1A1C2v
156 PH2+ Phosphino cation 1A1C2v
157 AsH2 Arsenic dihydride 2A1C2v
158 AsH2+ Arsenic dihydride cation 1A1C2v
159 NH3 Ammonia 1A1C3v
160 NH3- Ammonia anion 2A1C3v
161 NH3+ ammonia cation 2A2"D3h
162 PH3 Phosphine 1A1C3v
163 PH3+ Phosphine cation 2A1C3v
164 AsH3 Arsine 1A1C3v
165 AsH3+ Arsine cation 2A1C3v
166 AsH4+ Arsonium   
167 NH4 Ammonium radical   
168 NH4+ ammonium cation 1A1Td
169 PH4 Phosphoranyl radical   
170 PH4+ phosphonium cation   
171 O Oxygen atom 3SKh
172 O+ Oxygen atom cation 4SKh
173 S Sulfur atom 3PKh
174 S Sulfur atom   
175 S- Sulfur atom anion 2PKh
176 S+ Sulfur atom cation 4SKh
177 Se Selenium atom 3PKh
178 Se- Selenium atom anion 2PKh
179 Se+ Selenium atom cation 4SKh
180 OH Hydroxyl radical 2ΠC∞v
181 OH- hydroxide anion 1ΣC∞v
182 OH+ hydoxyl cation 3ΣC∞v
183 OH+ hydoxyl cation 1ΣC∞v
184 HS Mercapto radical 2ΠC∞v
185 HS- mercapto anion 1ΣC∞v
186 HS+ sulfur monohydride cation 3ΣC∞v
187 CrH+ Chromium hydride cation 5ΣC∞v
188 HSe Selenium monohydride 2ΠC∞v
189 HSe- selenium monohydride anion 1ΣC∞v
190 HSe+ selenium monohydride cation 3ΣC∞v
191 HSe+ selenium monohydride cation 1ΣC∞v
192 H2O Water 1A1C2v
193 H2O- water anion 2A1C2v
194 H2O- water anion 2A'Cs
195 H2O+ water cation 2B1C2v
196 HDO Water-d1 1A1C2v
197 H2S Hydrogen sulfide 1A1C2v
198 H2S- Hydrogen sulfide anion 2A'Cs
199 H2S+ Hydrogen sulfide cation 2B1C2v
200 H2Se Hydrogen selenide 1A1C2v
201 H2Se+ Hydrogen selenide cation 2B1C2v
202 H3O+ hydronium cation 1A1C3v
203 H3S+ Sulfonium cation 1A1C3v
204 H3Se+ Hydrogen Selenide, protonated 1A1C3v
205 F Fluorine atom 2PKh
206 F- Fluorine atom anion 1SKh
207 F+ Fluorine atom cation 3SKh
208 F+ Fluorine atom cation 1DKh
209 Cl Chlorine atom 2PKh
210 Cl- Chlorine atom anion 1SKh
211 Cl+ Chlorine atom cation 3PKh
212 Cl+ Chlorine atom cation 1DKh
213 Br Bromine atom 2PKh
214 Br- Bromine atom anion 1SKh
215 Br+ Bromine atom cation 3PKh
216 HF Hydrogen fluoride 1ΣC∞v
217 HF- hydrogen fluoride anion 2ΣC∞v
218 HF+ hydrogen fluoride cation 2ΠC∞v
219 HCl Hydrogen chloride 1ΣC∞v
220 HCl- hydrogen chloride anion 2ΣC∞v
221 HCl+ hydrogen chloride cation 2ΠC∞v
222 HBr hydrogen bromide 1ΣC∞v
223 HBr- hydrogen bromide anion 2ΣC∞v
224 HBr+ hydrogen bromide cation 2ΠC∞v
225 H2Cl+ dihydrogen monochloride cation 1A1C2v
226 H2Br+ protonated hydrogen bromide 2A1C2v
227 Ne Neon atom 1SKh
228 Ne Neon atom   
229 Ne+ Neon atom cation 2PKh
230 Ar Argon atom 1SKh
231 Kr Krypton atom 1SKh
232 Kr+ Krypton cation 2PKh
233 HeLi+ Helium Lithium cation   
234 NeH neon hydrogen 2ΣC∞v
235 NeH+ neon hydrogen cation 1ΣC∞v
236 ArH+ Argon hydride cation 1ΣC∞v
237 KrH+ Protonated Krypton 1ΣC∞v
238 H2Ar H2 Ar dimer 1ΣC∞v
239 Li2 Lithium diatomic 1ΣgD∞v
240 Li2- lithium diatomic anion 2ΣuD∞h
241 NaLi lithium sodium 1ΣC∞v
242 NaLi- lithium sodium anion 2ΣC∞v
243 NaLi+ lithium sodium cation 2ΣC∞v
244 Na2 Sodium diatomic 1ΣgD∞h
245 Na2- sodium diatomic anion 2ΣuD∞h
246 Na2+ sodium diatomic cation 2ΣgD∞h
247 LiBe Lithium Beryllium 2ΣC∞v
248 LiMg Lithium magnesium 2ΣC∞v
249 NaBe Sodium Beryllium 2ΣC∞v
250 NaMg Sodium Magnesium 2ΣC∞v
251 Be2 Beryllium diatomic 1ΣgD∞h
252 Be2 Beryllium diatomic 3ΠgD∞h
253 Be2- Beryllium diatomic anion 2ΠuD∞h
254 Be2+ Beryllium diatomic cation 2ΣuD∞h
255 BeMg Beryllium Magnesium 1ΣC∞v
256 Mg2 Magnesium diatomic 1ΣgD∞h
257 Mg2- magnesium diatomic anion 2ΠUD∞h
258 Mg2+ magnesium diatomic cation 2ΣuD∞h
259 LiB Lithium boride 3ΠC∞v
260 LiAl Lithium Aluminum   
261 NaAl Sodium aluminum 1ΣC∞v
262 BeB Beryllium monoboride 2ΠC∞v
263 B2 Boron diatomic 3ΣgD∞h
264 B2 Boron diatomic 1ΣgD∞h
265 B2 Boron diatomic 5ΣuD∞h
266 B2- Boron diatomic anion 4ΣgD∞h
267 B2+ Boron diatomic cation 2ΠD∞h
268 BAl Boron Aluminum 3ΣC∞v
269 Al2 Aluminum diatomic 1ΣgD∞h
270 Al2- aluminum diatomic anion 4ΣgD∞h
271 Al2+ aluminum diatomic cation 2ΣgD∞h
272 BGa Boron Gallium 3ΣC∞v
273 AlGa Aluminum Gallium 3ΣC∞v
274 AlGa Aluminum Gallium 1ΣC∞v
275 Ga2 Gallium diatomic 3Piu 
276 HBBH Diborane(2) 3ΣGD∞h
277 LiBH4 Lithium borohydride 1A1C3v
278 B2H4 Diborane(4) D2d 1A1D2d
279 HBHHBH Diborane(4) C2V 1A1C2v
280 B2H6 Diborane 1AgD2h
281 B2H6+ Diborane cation   
282 Al2H6 dialane 1AGD2h
283 Ga2H6 digallane 1AGD2h
284 LiC Lithium Carbide 4ΣC∞v
285 BeC Beryllium Carbide 3Σ-C∞v
286 BeC Beryllium Carbide   
287 BC boron monocarbide 4Σ-C∞v
288 BC boron monocarbide 2ΠC∞v
289 BC- boron monocarbide anion 3ΠuC∞v
290 BC- boron monocarbide anion 1Σg+C∞v
291 BC+ boron monocarbide cation 1ΣC∞v
292 AlC Aluminum carbide 4ΣC∞v
293 BSi Boron silicide 4ΣC∞v
294 BSi Boron silicide 2ΣC∞v
295 C2 Carbon diatomic 1Σg+D∞h
296 C2 Carbon diatomic 3ΠuD∞h
297 C2- carbon diatomic anion 2ΣgD∞h
298 C2+ carbon diatomic cation 4ΣgD∞h
299 C2+ carbon diatomic cation 2ΠD∞h
300 SiC silicon monocarbide 3ΣC∞v
301 SiC silicon monocarbide 1ΣC∞v
302 SiC- silicon monocarbide anion 2ΣgC∞v
303 Si2 Silicon diatomic 3ΣgD∞h
304 Si2 Silicon diatomic 1ΣgD∞h
305 Si2- silcon diatomic anion 2ΣgD∞h
306 Si2+ silcon diatomic cation 2ΠD∞h
307 GeC Germanium monocarbide 1ΣC∞v
308 GeC Germanium monocarbide   
309 SiGe Silicon Germanium   
310 Ge2 Germanium diatomic 3ΣgD∞h
311 C2H Ethynyl radical 2ΣC∞v
312 C2H- Ethynyl anion 1ΣC∞v
313 C2H+ Ethynyl cation 3ΠC∞v
314 C2H+ Ethynyl cation 1A'Cs
315 C2H+ Ethynyl cation 1ΣC∞v
316 C2H2 Acetylene 1ΣgD∞h
317 C2H2+ acetylene cation 2ΠuD∞h
318 C2H2+ acetylene cation   
319 CCH2 vinylidene 3B2C2v
320 H2CC- vinylidene anion   
321 HCCH- acetylene anion   
322 HCCH- acetylene anion   
323 Si2H2 disilyne   
324 Si2H2 disilyne   
325 Si2H2 disilyne   
326 Si2H2 disilyne   
327 CH3Li methyl lithium 1A1C3v
328 CH2BH methyleneborane 1A1C2v
329 C2H3 vinyl 2A'Cs
330 C2H3- vinyl anion 1A'Cs
331 C2H3+ vinyl cation 1A1C2V bridging H
332 C2H3+ vinyl cation 1A1C2V HCCH2
333 C2H4 Ethylene 1AgD2h
334 C2H4- Ethylene anion 2AgC2h
335 C2H4+ Ethylene cation 2B3uD2h
336 C2H4+ Ethylene cation 2B3D2
337 CH3CH methylmethylene 3A"Cs
338 Si2H4 Disilene   
339 Si2H4 Disilene   
340 Si2H4 Disilene   
341 CH3BH2 methylborane 1A'Cs
342 C2H5 Ethyl radical 2A'Cs
343 C2H5- Ethyl anion 1A'Cs
344 C2H6 Ethane 1A1gD3d
345 C2H6 Ethane 1A1'D3h
346 C2H6+ ethane cation 2BgC2h
347 Si2H6 disilane 1EuD3d
348 C2H7+ Ethane, protonated 1AC2
349 LiN Lithium Nitride 3ΣC∞v
350 LiN Lithium Nitride 1ΣC∞v
351 LiP Lithium monophosphide   
352 LiP Lithium monophosphide   
353 BeN Beryllium mononitride 4ΣC∞v
354 BeN Beryllium mononitride 2ΠC∞v
355 BeN- Beryllium mononitride anion 1ΣC∞v
356 BeN+ Beryllium mononitride cation 3ΣC∞v
357 BeN+ Beryllium mononitride cation 1ΣC∞v
358 MgN Magnesium Nitride   
359 MgN Magnesium Nitride   
360 BN- boron nitride anion 2ΣC∞v
361 AlN- aluminum mononitride anion 2ΣC∞v
362 AlN+ aluminum mononitride cation 2ΠC∞v
363 BP Boron monophosphide 3ΠC∞v
364 BP Boron monophosphide 1ΣC∞v
365 AlP Aluminum monophosphide 3ΣC∞v
366 AlP Aluminum monophosphide 3ΠC∞v
367 AlP Aluminum monophosphide 1ΣC∞v
368 GaN Gallium mononitride 3ΠC∞v
369 GaN Gallium mononitride 1ΣC∞v
370 GaP Gallium monophosphide 3ΣC∞v
371 GaP Gallium monophosphide 1ΣC∞v
372 GaAs Gallium arsenide 3Π 
373 GaAs Gallium arsenide 1Σ 
374 BN boron nitride 3ΠC∞v
375 BN boron nitride 1ΣC∞v
376 BN+ boron nitride cation 2ΠC∞v
377 AlN Aluminum nitride 1ΣC∞v
378 CN Cyano radical 2ΣC∞v
379 CN- cyanide anion 1ΣC∞v
380 CN+ Cyano cation 1ΣC∞v
381 CP- carbon monophosphide anion 1ΣC∞v
382 CP+ carbon monophosphide cation 1ΣC∞v
383 SiN- silicon mononitride anion 1ΣC∞v
384 SiN+ silicon mononitride cation 3ΠC∞v
385 SiP Silicon monophosphide 2ΠC∞v
386 SiP- Silicon monophosphide anion 1ΣC∞v
387 SiP+ Silicon monophosphide cation 3ΣC∞v
388 SiP+ Silicon monophosphide cation 1ΣC∞v
389 N2 Nitrogen diatomic 1ΣgD∞h
390 N2 Nitrogen diatomic   
391 N2- nitrogen diatomic anion 2ΠgD∞h
392 N2+ diatomic nitrogen cation 2ΣgD∞h
393 PN Phosphorus mononitride 1ΣC∞v
394 PN- phosphorus nitride anion 2ΠC∞v
395 P2 Phosphorus diatomic 1ΣgD∞h
396 P2- phosphorus diatomic anion 2ΠgD∞h
397 P2+ phosphorus diatomic cation 2ΠUD∞h
398 AsN Arsenic mononitride 1ΣC∞v
399 AsP Arsenic monophosphide 1ΣC∞v
400 HCN Hydrogen cyanide 1ΣC∞v
401 HCN- Hydrogen cyanide anion 2A'Cs
402 HCN+ hydrogen cyanide cation 2ΠC∞v
403 HNC+ hydrogen isocyanide cation   
404 HCP+ Phosphaethyne cation   
405 NNH+ Dinitrogen monohydride cation 1ΣC∞v
406 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
407 LiNH2 lithium amide   
408 HBNH Boranimine 1ΣC∞v
409 CNH2 Aminomethylidyne radical 2B2C2v
410 H2CN Dihydrogen cyanide radical 2B2C2v
411 H2CN+ hydrocyanonium cation 1A1C2v
412 HCNH methyleneazane 2A'CS cis
413 HCNH methyleneazane 2A'CS trans
414 H2NN Isodiazene   
415 N2H2 (E)-diazene 1AgC2h
416 N2H2 (Z)-Diazene 1A1C2v
417 N2H2+ trans-diazene cation 2AGC2h
418 CH2NH Methanimine 1A'Cs
419 CH2NH+ Methanimine cation   
420 CHNH2 aminomethylene   
421 CHNH2+ Aminocarbene cation   
422 CH2PH Phosphaethene 1A'Cs
423 BH2NH2 Boranamine   
424 CH2NH2+ methyleneamine cation 1A1C2v
425 N2H4 Hydrazine 1AC2
426 N2H4+ hydrazine cation 2AGC2h
427 CH3NH2 methyl amine 1A'Cs
428 CH3NH2+ methyl amine cation 2A'Cs
429 SiH3NH2 Silane, amino   
430 N2H5+ protonated hydrazine 1A'Cs
431 BH3PH3 borane phosphine   
432 BH3NH3 borane ammonia 1A1C3v
433 CH3NH3 methyl ammonium radical 2A1C3v
434 CH3NH3+ protonated methylamine 1A1C3v
435 CH3PH3+ methyl phosphine, protonated 1A1C3v
436 NH3NH3 Ammonia Dimer 1AgC2h
437 NH3NH3 Ammonia Dimer 1A'Cs
438 N2H7+ ammonia ammonium dimer   
439 LiO lithium oxide 2ΣC∞v
440 LiO- lithium oxide anion 3ΣC∞v
441 LiO+ lithium oxide cation 3ΣC∞v
442 LiO+ lithium oxide cation 1ΣC∞v
443 LiS Lithium monosulfide 2ΠC∞v
444 LiS+ Lithium sulfide cation 3ΣC∞v
445 NaO sodium monoxide 2ΣC∞v
446 NaO+ sodium oxide cation 3ΣC∞v
447 NaS Sodium sulfide 2ΠC∞v
448 LiSe Lithium monoselenide   
449 BeO beryllium oxide 1ΣC∞v
450 BeO- Beryllium monoxide anion 2ΣC∞v
451 BeO+ Beryllium monoxide cation 2ΠC∞v
452 MgO+ magnesium oxide cation 2ΠC∞v
453 MgS- magnesium sulfide anion 2ΣC∞v
454 MgS+ magnesium sulfide cation 2ΠC∞v
455 BeS- Beryllium monosulfide anion 2ΣC∞v
456 BeS+ Beryllium monosulfide cation 2ΠC∞v
457 BO boron monoxide 2ΣC∞v
458 BO- boron monoxide anion 1ΣC∞v
459 AlO- Aluminum monoxide anion 1ΣC∞v
460 AlO+ aluminum monoxide cation 1ΣC∞v
461 BS- boron monosulfide anion 1ΣC∞v
462 BS+ boron monosulfide cation 1ΣC∞v
463 AlS- aluminum monosulfide anion 1ΣC∞v
464 AlS+ aluminum monosulfide cation 1ΣC∞v
465 ScO Scandium monoxide 2ΣC∞v
466 GaO Gallium monoxide 2ΣC∞v
467 GaS Gallium monosulfide   
468 BO+ boron monoxide cation 1ΣC∞v
469 CO Carbon monoxide 1ΣC∞v
470 CO Carbon monoxide 3ΠC∞v
471 CO- carbon monoxide anion 2ΠC∞v
472 CO+ carbon monoxide cation 2ΣC∞v
473 CS- carbon monosulfide anion 2ΠC∞v
474 CS+ carbon monosulfide cation 2ΣC∞v
475 SiO Silicon monoxide 1ΣC∞v
476 SiO- silicon monoxide anion 2ΠC∞v
477 SiO+ silicon monoxide cation 2ΣC∞v
478 SiS silicon monosulfide 1ΣC∞v
479 SiS- silicon monosulfide anion 2ΠC∞v
480 SiS+ silicon monosulfide cation 2ΣC∞v
481 TiO Titanium monoxide 3ΔC∞v
482 CSe Carbon monoselenide 1ΣC∞v
483 CSe- Carbon monoselenide anion 2ΠC∞v
484 CSe+ Carbon monoselenide cation 2ΣC∞v
485 GeO Germanium monoxide 1ΣC∞v
486 GeO+ Germanium monoxide cation 2ΣC∞v
487 GeS Germanium monosulfide 1ΣC∞v
488 SiSe Silicon Monoselenide   
489 SiSe+ Silicon Monoselenide cation   
490 GeSe Germanium monoselenide   
491 NO Nitric oxide 2ΠC∞v
492 NO- nitric oxide anion 3ΣC∞v
493 NO- nitric oxide anion 1ΔC∞v
494 NO+ nitric oxide cation 1ΣC∞v
495 NS Mononitrogen monosulfide 2ΠC∞v
496 NS- nitrogen sulfide anion 3ΣC∞v
497 NS- nitrogen sulfide anion 1ΣC∞v
498 NS+ nitrogen sulfide cation 1ΣC∞v
499 PO Phosphorus monoxide 2ΠC∞v
500 PO- phosphorus monoxide anion 3ΣC∞v
501 PO+ phosphorus monoxide cation 1ΣC∞v
502 PS phosphorus sulfide 2ΣC∞v
503 PS- phosphorus monosulfide anion 3ΣC∞v
504 PS- phosphorus monosulfide anion 1ΣC∞v
505 PS+ phosphorus monosulfide cation 1ΣC∞v
506 VO Vanadium monoxide 4Σ- 
507 NSe Nitrogen monoselenide 2ΠC∞v
508 AsS Arsenic monosulfide 2ΠC∞v
509 PSe Phosphorus monoselenide 2ΠC∞v
510 AsSe Arsenic monoselenide 2ΠC∞v
511 O2 Oxygen diatomic 3ΣgD∞h
512 O2 Oxygen diatomic 1ΔgD∞h
513 O2- oxygen diatomic anion 2ΠD∞h
514 O2-- dioxygen dianion   
515 O2+ diatomic oxygen cation 2ΠgD∞h
516 SO Sulfur monoxide 3ΣC∞v
517 SO Sulfur monoxide 1ΣC∞v
518 SO- sulfur monoxide anion 2ΠC∞v
519 SO+ sulfur monoxide cation 2ΠC∞v
520 S2 Sulfur diatomic 3ΣgD∞h
521 S2 Sulfur diatomic 1ΣD∞h
522 S2- sulfur diatomic anion 2ΠD∞h
523 S2+ sulfur diatomic cation 2ΠD∞h
524 SeO Selenium monoxide 3ΣC∞v
525 SeO Selenium monoxide 1?C∞v
526 SeO- selenium monoxide anion 2ΠC∞v
527 SeO+ selenium monoxide cation 2ΠC∞v
528 SeS Selenium monosulfide 3ΣC∞v
529 SeS- selenium monosulfide anion 2ΠC∞v
530 SeS+ selenium monosulfide cation 2ΠC∞v
531 Se2 Selenium diatomic 3ΣgD∞h
532 Se2 Selenium diatomic 1Σg+D∞h
533 Se2- selenium diatomic anion 2ΠD∞h
534 Se2+ selenium diatomic cation 2ΠgD∞h
535 LiOH lithium hydroxide 1ΣC∞v
536 BeOH beryllium monohydroxide 2A'Cs
537 BeOH beryllium monohydroxide 2ΣC∞v
538 HBO Boron hydride oxide 1ΣC∞v
539 HBS hydrogen boron sulfide 1ΣC∞v
540 COH Hydroxymethylidyne   
541 COH+ Carbon Monoxide, protonated 1ΣC∞v
542 HCO Formyl radical 2A'Cs
543 HCO- formyl anion 1A'Cs
544 HCO+ Formyl cation 1ΣC∞v
545 HCS- Thioformyl anion 1A'Cs
546 HCS+ Thioformyl cation 1ΣC∞v
547 HNO Nitrosyl hydride 1A'Cs
548 HNO- Nitrosyl hydride anion 2A"Cs
549 HNO+ Nitrosyl hydride cation 2A'Cs
550 NOH Hydroxyimidogen 3A"Cs
551 NOH+ O-protonated nitric oxide 2A'Cs
552 HO2 Hydroperoxy radical 2A"Cs
553 HO2- Hydroperoxy anion 1A'Cs
554 HO2+ Hydroperoxy cation 3A"Cs
555 HO2+ Hydroperoxy cation 1A'Cs
556 HSO+ Sulfur Monoxide, S-protonated   
557 SOH Sulfur Hydroxide   
558 SOH+ Sulfur Monoxide, protonated   
559 HS2 Thiosulfeno radical 2A"Cs
560 H2CO Formaldehyde 1A1C2v
561 H2CO- formaldehyde anion 2A'Cs
562 H2CO- formaldehyde anion   
563 H2CO+ formaldehyde cation 2B2C2v
564 HOCH hydroxycarbene 1A'CS trans
565 HOCH hydroxycarbene 1A'CS cis
566 H2CS Thioformaldehyde 1A1C2v
567 H2CS- thioformaldehyde anion   
568 H2CS- thioformaldehyde anion   
569 H2CS+ thioformaldehyde cation 2B2C2v
570 H2CSe Selenoformaldehyde   
571 H2NO nitroxide 2B1C2v
572 H2NO nitroxide 2A'Cs
573 H2O2 Hydrogen peroxide 1AC2
574 H2O2 Hydrogen peroxide 1AgC2h
575 H2O2+ Hydrogen peroxide cation 2A1C2v
576 H2OO water oxide   
577 HOSH hydrogen thioperoxide   
578 H2S2 Disulfane 1AC2
579 H2S2+ hydrogen disulfide cation 2BgC2h
580 H2Se2 hydrogen diselenide   
581 CH2OH Hydroxymethyl radical 2AC1
582 CH2OH+ hydroxymethyl cation 1A'Cs
583 CH3O- methoxy anion 1A1C3v
584 CH3O+ Methoxy cation 3A1C3v
585 H2CSH+ Thioformaldehyde, protonated 1A'Cs
586 NH2OH hydroxylamine 1A'Cs
587 NH2OH+ Hydroxylamine cation   
588 NH3O Ammonia Oxide 1A1C3v
589 H2POH Phosphinous acid 1A1'CS trans
590 H2POH Phosphinous acid 1A1'CS cis
591 H3PO Phosphine oxide 1A1C3v
592 NH2SH Thiohydroxylamine   
593 NH2SH Thiohydroxylamine   
594 NH3S sulfidoazane   
595 CH3OH Methyl alcohol 1A'Cs
596 CH3OH- Methyl alcohol anion 2A'Cs
597 CH3OH- Methyl alcohol anion 2A'CS eclipsed
598 CH3OH+ Methyl alcohol cation 2A"Cs
599 CH3OH+ Methyl alcohol cation 2AC1
600 CH3SH Methanethiol 1A'Cs
601 CH3SH+ Methanethiol cation 2A"Cs
602 SiH3OH silanol   
603 NH2OH2+ protonated hydroxylamine   
604 NH3OH+ N-protonated hydroxylamine   
605 H2OH2O water dimer 1A'Cs
606 CH3OH2+ Methanol, protonated 1A'Cs
607 CH3SH2+ protonated methylsulfide 1A'Cs
608 H5O2+ Dihydroxonium ion 1AC2
609 LiF lithium fluoride 1ΣC∞v
610 LiCl lithium chloride 1ΣC∞v
611 LiCl- lithium chloride anion 2ΣC∞v
612 LiCl+ lithium chloride cation 2ΠC∞v
613 NaF sodium fluoride 1ΣC∞v
614 NaF- sodium fluoride anion 2ΣC∞v
615 NaF+ sodium fluoride cation 2ΣC∞v
616 NaCl Sodium Chloride 1ΣC∞v
617 NaCl- sodium chloride anion 2ΣC∞v
618 NaCl+ sodium chloride cation 2ΠC∞v
619 LiBr Lithium Bromide 1ΣC∞v
620 LiBr- lithium bromide anion 2ΣC∞v
621 LiBr+ lithium bromide cation 2ΠC∞v
622 NaBr- sodium bromide anion 2ΣC∞v
623 NaBr+ sodium bromide cation 2ΠC∞v
624 LiF- lithium fluoride anion 2ΣC∞v
625 LiF+ lithium fluoride cation 2ΠC∞v
626 BeF- Beryllium monofluoride anion 1ΣC∞v
627 BeF+ Beryllium monofluoride cation 1ΣC∞v
628 MgF- magnesium fluoride anion 1ΣC∞v
629 MgF+ magnesium fluoride cation 1ΣC∞v
630 MgCl- magnesium monochloride anion 1ΣC∞v
631 MgCl+ magnesium monochloride cation 1ΣC∞v
632 TiCl Titanium Monochloride 4ΣC∞v
633 ZnF Zinc monofluoride 2ΣC∞v
634 BeCl- beryllium monochloride anion 1ΣC∞v
635 BeCl+ beryllium monochloride cation 1ΣC∞v
636 BF Boron monofluoride 1ΣC∞v
637 BF- Boron monofluoride anion 2ΠC∞v
638 BF+ Boron monofluoride cation 2ΣC∞v
639 AlF Aluminum monofluoride 1Σ+C∞v
640 AlF- Aluminum monofluoride anion 2ΠC∞v
641 AlF+ Aluminum monofluoride cation 2ΣC∞v
642 BCl- boron monochloride anion 2ΠC∞v
643 BCl+ boron monochloride cation 2ΣC∞v
644 AlCl Aluminum monochloride 1ΣC∞v
645 AlCl- aluminum monochloride anion 2ΠC∞v
646 AlCl+ aluminum monochloride cation 2ΣC∞v
647 ScF Scandium monofluoride 1ΣC∞v
648 BBr Boron monobromide 1ΣC∞v
649 GaF Gallium monofluoride 1ΣC∞v
650 GaF+ Gallium monofluoride cation 2ΣC∞v
651 AlBr Aluminum monobromide   
652 GaCl Gallium monochloride 1ΣGC∞v
653 GaCl+ Gallium monochloride cation 2ΣC∞v
654 GaBr Gallium monobromide   
655 CF Fluoromethylidyne 2ΠC∞v
656 CF- carbon monofluoride anion 1ΣC∞v
657 CF+ carbon monofluoride cation 1ΣC∞v
658 CCl- carbon monochloride anion 3ΣC∞v
659 CCl+ carbon monochloride cation 1ΣC∞v
660 SiF silicon monofluoride 2ΠC∞v
661 SiF- silicon monofluoride anion 3ΣC∞v
662 SiF+ silicon monofluoride cation 1ΣC∞v
663 SiCl Clorosilylidyne 2ΠC∞v
664 SiCl- silicon monochloride anion 3ΣC∞v
665 SiCl+ silicon monochloride cation 1ΣC∞v
666 CBr Carbon monobromide 2ΠC∞v
667 GeF Germanium monofluoride 2ΠC∞v
668 GeF+ Germanium monofluoride cation 1ΣC∞v
669 GeCl Germanium monochloride 2ΠC∞v
670 GeCl+ Germanium monochloride cation   
671 SiBr Silicon monobromide 2ΠC∞v
672 SiBr+ Silicon monobromide cation   
673 NF nitrogen fluoride 1ΣC∞v
674 NF- nitrogen monofluorine anion 2ΠC∞v
675 NF+ nitrogen monofluoirde cation 2ΠC∞v
676 NCl nitrogen monochloride 3ΣC∞v
677 NCl nitrogen monochloride 1ΣC∞v
678 NCl- nitrogen monochloride anion 2ΠC∞v
679 NCl+ nitrogen monochloride cation 2ΠC∞v
680 PF phosphorus monofluoride 1ΔC∞v
681 PF- phosphorus monofluoride anion 2ΠC∞v
682 PF+ phosphorus monofluoride cation 2ΠC∞v
683 PCl phosphorus chloride 1ΣC∞v
684 PCl- phosphorus monochloride anion 2ΠC∞v
685 PCl+ phosphorus monochloride cation 2ΠC∞v
686 AsF Arsenic monofluoride 3ΣC∞v
687 AsF Arsenic monofluoride 1ΔC∞v
688 NBr nitrogen monobromide 3Σ-C∞v
689 AsCl Arsenic monochloride 3ΣC∞v
690 PBr Phosphorus monobromide   
691 FO Oxygen monofluoride 2ΠC∞v
692 FO- flourine oxide anion 1ΣC∞v
693 FO+ fluorine monoxide cation 3ΣC∞v
694 ClO Monochlorine monoxide 2ΠC∞v
695 ClO- chlorine monoxide anion 1ΣC∞v
696 ClO+ chlorine monoxide cation 3ΣC∞v
697 ClO+ chlorine monoxide cation 1ΣC∞v
698 SF Monosulfur monofluoride 2ΠC∞v
699 SF- sulfur monofluoride anion 1ΣC∞v
700 SF+ sulfur monofluoride cation 3ΣC∞v
701 SF+ sulfur monofluoride cation 1ΣC∞v
702 SCl sulfur monochloride 2ΠC∞v
703 SCl- sulfur monochloride anion 1ΣC∞v
704 SCl+ sulfur monochloride cation 3ΣgC∞v
705 SCl+ sulfur monochloride cation 1ΣC∞v
706 BrO Bromine monoxide 2ΠC∞v
707 BrO- Bromine monoxide anion 1ΣC∞v
708 BrO+ Bromine monoxide cation   
709 SeF Selenium monofluoride 2ΠC∞v
710 SBr Sulfur monobromide radical   
711 SBr+ Sulfur monobromide cation   
712 SeCl Selenium monochloride 2ΠC∞v
713 SeBr Selenium monobromide   
714 BrCl Bromine monochloride 1ΣC∞v
715 F2 Fluorine diatomic 1ΣgD∞h
716 F2- flourine diatomic anion 2ΣuD∞h
717 F2+ flourine diatomic cation 2ΠgD∞h
718 ClF Chlorine monofluoride 1Σ+C∞v
719 ClF- clorine monofluoride anion 2ΣC∞v
720 ClF+ clorine monofluoride cation 2ΠC∞v
721 Cl2 Chlorine diatomic 1ΣgD∞h
722 Cl2- chlorine diatomic anion 2ΣuD∞h
723 Cl2+ chlorine diatomic cation 2ΠgD∞h
724 BrF Bromine monofluoride 1ΣC∞v
725 BrF- bromine fluoride anion 2ΣC∞v
726 BrF+ bromine fluoride cation 2ΠC∞v
727 BrCl- bromine chloride anion 2ΣC∞v
728 BrCl+ bromine chloride cation 2ΠC∞v
729 Br2 Bromine diatomic 1ΣgD∞h
730 Br2- bromine diatomic anion 2ΣuD∞h
731 Br2+ bromine diatomic cation 2ΠgD∞h
732 HCF Fluoromethylene 1A'Cs
733 HCF Fluoromethylene 3A"Cs
734 HCCl Chloromethylene 1A'Cs
735 HCCl Chloromethylene 3A"Cs
736 HSiF fluorosilylene   
737 HSiCl Chlorosilylene   
738 HSiBr monobromosilylene   
739 CHBr bromomethylene 1A'Cs
740 CHBr bromomethylene 3A"Cs
741 HOF Hypofluorous acid 1A'Cs
742 HOCl hypochlorous acid 1A'Cs
743 HOCl+ hypochlorous acid cation   
744 HOBr Hypobromous acid 1A'Cs
745 HOBr+ Hypobromous acid cation 2A"Cs
746 F2H+ Fluorine, protonated 1A'Cs
747 FHF- Hydrogen difluoride anion 1ΣgD∞h
748 ClFH+ Chlorine fluoride, F-protonated   
749 FClH+ Chlorine fluoride, Cl-protonated   
750 Cl2H+ Chlorine, protonated 1A'Cs
751 CH2Br bromomethyl radical 2A'Cs
752 CH2Br bromomethyl radical   
753 CH2F fluoromethyl radical 2ACs
754 CH2F+ fluoromethyl cation   
755 CH2Cl+ chloromethyl cation   
756 CH2Cl chloromethyl radical 2A'Cs
757 CH2Cl chloromethyl radical 2B1C2v
758 NH2F monofluoroamine 1A'Cs
759 NH2Cl chloramine 1A'Cs
760 CH3F+ methyl fluoride cation   
761 CD3F methylfluoride-d3 1A1C3v
762 CH3F Methyl fluoride 1A1C3v
763 CD3Cl methyl chloride d3 1A1C3v
764 CH3Cl Methyl chloride 1A1C3v
765 CH3Cl+ Methyl chloride cation   
766 SiH3F monofluorosilane 1A1C3v
767 SiH3Cl chlorosilane 1A1C1
768 CH3Br methyl bromide 1A1C3v
769 GeH3F monofluorogermane   
770 GeH3Cl monochlorogermane   
771 SiH3Br bromosilane 1A1C3v
772 NH3Cl+ protonated monochloroammonia   
773 CH3ClH+ methyl chloride, protonated   
774 NH4Cl Ammonium chloride   
775 LiNe+ Lithium Neon cation   
776 Ne2+ Neon diatomic cation 2ΣuD∞h
777 Ar2 Argon diatomic 1SgD∞h
778 Ar2+ Argon diatomic cation 2ΣuD∞h
779 Li3 Lithium trimer 2B2C2v
780 Li3+ Lithium trimer cation 1A1'D3h
781 C3 carbon trimer 1ΣgD∞h
782 C3 carbon trimer 1A1C2v
783 SiC2 Silicon dicarbide   
784 C3H3 cyclopropenyl radical 2A'Cs
785 C3H3- Propargyl anion 1A'Cs
786 C3H3+ Propargyl cation 1A1C2v
787 CH2CCH2 allene 1A1D2d
788 CH3CCH propyne 1A'C3v
789 C3H5 Allyl radical 2A2C2v
790 C3H5 Allyl radical 2A"Cs
791 C3H5+ Allyl cation 1A1C2v
792 CH3CHCH 1-propenyl radical 2A'Cs
793 C3H6 Cyclopropane 1A1'D3h
794 CH2CHCH3 Propene 1A'Cs
795 C3H7 n-Propyl radical 2A"C1
796 C3H7+ cyclopropane, protonated   
797 CH3CHCH3 Isopropyl radical 2AC2
798 CH3CHCH3+ Isopropyl cation 1AC2
799 C3H8 Propane 1A1C2v
800 Si3H8 trisilane   
801 LiCN lithium cyanide 1ΣC*V LiCN
802 LiCN lithium cyanide 1A'Cs
803 LiCN lithium cyanide 1ΣC*V LiNC
804 NaCN Sodium Cyanide 1ΣC∞v
805 NaCN Sodium Cyanide 1ACs
806 NaCN Sodium Cyanide 1ΣC∞v
807 ZnCN Zinc monocyanide 2ΣC∞v
808 ZnNC Zinc isocyanide 2ΣC∞v
809 AlCN Aluminum monocyanide   
810 AlNC Aluminum isocyanide   
811 CN2 3H-Diazirin-3-ylidene 1A1C2v
812 CNN Diazocarbene   
813 NCN Cyanoimidogen 3ΣgD∞h
814 NCN Cyanoimidogen 1ΣgD∞h
815 N3 azide radical 2ΠgD∞h
816 N3+ azide cation 3ΣgD∞h
817 N3+ azide cation 3ΣC∞v
818 HCCN cyanomethylene 3A"Cs
819 HCCN cyanomethylene 3ΣC∞v
820 HCCN cyanomethylene   
821 HN3 hydrogen azide 1A'Cs
822 HN3+ Hydrazoic acid cation   
823 HNCNH diiminomethane 1AC2
824 NH2CN cyanamide 1A1C2v
825 HNNNH+ 1,2-Triazadienium   
826 NH2NN+ hydrazoic acid, protonated   
827 CH3CN Acetonitrile 1A1C3v
828 CH3CN- acetonitrile anion 2EC3v
829 CH3CN- acetonitrile anion 2A'Cs
830 CHNCH2 2H-Azirine   
831 CHNHCH 1H-Azirine   
832 H2CCNH Ethenimine   
833 H2CNCH methyleneaminomethylene   
834 HCCNH2 Ethynamine   
835 HCNCH2+ 2H-Azirine cation   
836 HNCNH2+ diiminomethane, protonated 1A'Cs
837 NCNH3+ Cyanamide, protonated 1A1C3v
838 NH2CNH+ cyanamide, cn protonated   
839 NH3CN+ cyanamide, amine protonated   
840 CH2CHNH vinylazine 2A"CS cis
841 CH2CHNH vinylazine 2A"CS trans
842 CH3CHN methylmethaniminyl radical 2A'Cs
843 CH3CHNH ethanimine 1A'CS NH down
844 C2H5NH+ Protonated Aziridine 1A1C2v
845 C2H6N+ aziridine, protonated 1A1C2v
846 NH2CH2NH2 diaminomethane 1A1C2v
847 CH3CH2NH2 Ethylamine   
848 CH3PHCH3 dimethylphosphine 1A'Cs
849 (CH3)2NH2+ dimethylammonium cation 1A1C2v
850 CH3CH2NH3+ ethylamine, protonated 1A'Cs
851 Li2O dilithium oxide 1ΣgD∞h
852 Li2O+ dilithium oxide cation 2ΠD∞h
853 Li2S dilithium sulfide 1ΣGD∞h
854 Li2S dilithium sulfide 1A1C2v
855 Na2S Sodium sulfide   
856 Na2S Sodium sulfide   
857 LiO2 Lithium dioxide   
858 NaO2 Sodium superoxide   
859 CCO Dicarbon monoxide 3ΣC∞v
860 CCO Dicarbon monoxide 1ΠC∞v
861 NCO isocyanato radical 2ΠC∞v
862 N2O Nitrous oxide 1ΣC∞v
863 N2O- Nitrous oxide anion 2A'Cs
864 N2O+ Nitrous oxide cation 2ΠC∞v
865 NNS Nitrogen sulfide 1ΣC∞v
866 PPO Phosphorus oxide phosphide 1ΣC∞v
867 CO2 Carbon dioxide 1ΣgD∞h
868 CO2+ Carbon dioxide cation 2ΠgD∞h
869 CO2+ Carbon dioxide cation 2ΠC∞v
870 OCS Carbonyl sulfide 1ΣC∞v
871 OCS+ Carbonyl sulfide cation 2ΠC∞v
872 CS2 Carbon disulfide 1ΣgD∞h
873 CS2- Carbon disulfide anion 2A1C2v
874 CS2+ Carbon disulfide cation 2ΠD∞h
875 TiO2 Titanium dioxide 1A1C2v
876 SiS2 Silicon disulfide 1ΣGD∞h
877 GeO2 Germanium dioxide 1ΣgD∞h
878 OCSe Carbonyl selenide 1ΣC∞v
879 SCSe Carbon sulfide selenide   
880 GeS2 Germanium disulfide 1ΣGD∞h
881 CSe2 Carbon diselenide 1A1D∞h
882 NO2 Nitrogen dioxide 2A1C2v
883 NO2- Nitrogen dioxide anion 1A1C2v
884 NO2+ Nitrogen dioxide cation 1ΣGD∞h
885 NSO sulfinyl amidogen   
886 PO2+ Phosphorus dioxide cation 1ΣGD∞h
887 SNO Nitrogen oxide sulfide   
888 AsO2 Aresenic dioxide 2A1C2v
889 O3 Ozone 1A1Cs
890 O3- Ozone anion 2B1C2v
891 O3+ Ozone cation 2A1C2v
892 SO2 Sulfur dioxide 1A1C2v
893 SO2- Sulfur dioxide anion 2B1C2v
894 SSO Disulfur monoxide 1A'Cs
895 S3 Sulfur trimer 1A1C2v
896 S3 Sulfur trimer   
897 S3- Sulfur trimer anion 2B1C2v
898 S3+ Sulfur trimer cation 2B2C2v
899 SeO2 Selenium dioxide 1A1C2v
900 SeO2+ Selenium dioxide cation 2A1C2v
901 HCCO ketenyl radical 2ΠC∞v
902 HCCO ketenyl radical 2A"Cs
903 HCNO fulminic acid 1ΣC∞v
904 HCNO fulminic acid 1A'Cs
905 HNCS Isothiocyanic acid   
906 HSCN thiocyanic acid 1A'Cs
907 HNNO+ Nitrous oxide, N-protonated 1A'Cs
908 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
909 HCOO formate neutral radical 2A'Cs
910 HOCO Hydrocarboxyl radical 1A'cis
911 HOCO Hydrocarboxyl radical 1A'trans
912 HOCO+ Hydrocarboxyl cation 1A'Cs
913 HNO2+ nitrous acid cation 2A'Cs
914 O3H+ protonated ozone 1A'Cs
915 O3H+ protonated ozone   
916 SO2H+ protonated sulfur dioxide 1A'Cs
917 C2H2O Oxirene 1A1C2v
918 CH2CO Ketene 1A1C2v
919 CH2CO+ Ketene cation 2B1C2v
920 CH2CS Thioketene   
921 Be(OH)2 Beryllium hydroxide   
922 Mg(OH)2 Magnesium dihydroxide 1AC2
923 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
924 NH2NO Nitrosamide 1AC1
925 H2COO Dioxymethyl radical 2A'Cs
926 H2COO+ dioxymethyl cation 2A'Cs
927 HCOOH Formic acid 1A'Cs
928 HCOOH Formic acid   
929 H2O3 Hydrogen trioxide 1AC2
930 HSSSH trisulfane 1AC2
931 HSSSH trisulfane 1A'Cs
932 NaOCH3 Sodium methoxide 1A1C3v
933 CH2BOH hydroxy(methylene)borane 1A'Cs
934 BH3CO Borane carbonyl 1A1C3v
935 CH3BO Borane, methyloxo- 1A1C3v
936 CH2COH+ ketene, protonated   
937 CH3CO+ acetyl cation 1A1C3v
938 CH2NOH formaldoxime 1A'Cs
939 CH3NO nitrosomethane 1A'Cs
940 CHONH2 formamide 1A'Planar
941 CHONH2 formamide 1ANon-Planar
942 CNOH3 1,2-oxaziridine 1AC1
943 HOCHNH hydroxymethylimine 1A'CS H all up
944 HOCHNH hydroxymethylimine 1A'CS OH down
945 HOCHNH hydroxymethylimine 1A'CS CH up
946 CHSNH2 thioformamide   
947 NHCHSH Methanimidothioic acid   
948 CH3OO+ methylperoxy cation 1A'Cs
949 C2H4O Ethylene oxide 1A1C2v
950 C2H4O+ ethylene oxide cation   
951 CH3CHO Acetaldehyde 1A'Cs
952 CH3CHO+ acetaldehyde cation   
953 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
954 C2H4S Thiirane 1A1C2v
955 CH2CHSH Ethenethiol   
956 CH3CHS Thioacetaldehyde 1A'C1
957 H2CONH2+ protonated formamide 1A'Cs
958 NH2CHOH+ Formamide, O-protonated   
959 CH2(OH)2 methanediol 1AC2
960 CH3SSH Hydrogen methyl disulfide   
961 HSCH2SH Methanedithiol   
962 C2H4OH+ ethylene oxide, protonated 1A'Cs
963 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
964 CH2CH2OH 2-hydroxy ethyl radical 2AC1
965 CH3CHOH 1-hydroxy-ethyl radical 2AC1
966 CH3CHOH+ acetaldehyde, protonated 1A'Cs
967 NH2CH2OH aminomethanol   
968 CH3CH2SH ethanethiol 1A'Cs
969 CH3CH2SH ethanethiol 1AC1
970 CH3SCH3 Dimethyl sulfide 1A1C2v
971 CH3SCH3+ dimethyl sulfide cation   
972 CH3SeCH3 dimethylselenide 1A1C2v
973 CuF2 Copper difluoride 2ΠgD∞h
974 CNF iso cyanogen fluoride 1ΣC∞v
975 BrCN Cyanogen bromide 1ΣC∞v
976 FBO Boron monofluoride monoxide   
977 BeF2 Beryllium fluoride 1ΣgD∞h
978 MgF2 Magnesium fluoride 1ΣgD∞h
979 BeCl2 Beryllium chloride 1ΣgD∞h
980 BeBr2 Beryllium bromide   
981 FCO Carbonyl fluoride 2A'Cs
982 FCO+ Carbonyl fluoride cation 1ΣC∞v
983 ClCO carbonyl monochloride 2A'Cs
984 BF2 Boron difluoride radical 2A1C2v
985 FNO Nitrosyl fluoride 1A'Cs
986 ClNO Nitrosyl chloride 1A'Cs
987 FNS Thionitrosyl fluoride 1A'Cs
988 FSN Thiazyl fluoride 1A'Cs
989 OPCl Phosphorus oxychloride   
990 CF2 Difluoromethylene 1A1D∞h
991 CF2- Difluoromethylene anion 2B1C2v
992 CF2+ Difluoromethylene cation 2A1C2v
993 CFCl chlorofluoromethylene 1A'Cs
994 SiF2 Silicon difluoride 1A1C2v
995 SiF2 Silicon difluoride 3B1C2v
996 SiF2+ Silicon difluoride cation 2A1C2v
997 CCl2+ dichloromethylene cation 2A1C2v
998 GeF2 Germanium difluoride 1A1C2v
999 GeCl2 Germanium dichloride 1A1C2v
1000 CBr2 dibromomethylene 1A1C2v
1001 CBr2 dibromomethylene 3B1C2v
1002 FOO+ Fluorine dioxide cation   
1003 ClOO+ chloroperoxy cation 1A'Cs
1004 OClO Chlorine dioxide 2B1D∞h
1005 OClO- Chlorine dioxide anion 1A'Cs
1006 OClO+ Chlorine dioxide cation 1A1C2v
1007 ClSO Sulfur chloride oxide 2A"Cs
1008 BrOO Bromine dioxide   
1009 NF2+ Difluoroamino cation 1A1C2v
1010 PF2 Phosphorus difluoride   
1011 PF2+ Phosphorus difluoride cation   
1012 FClO chlorosyl fluoride 1A'Cs
1013 ClOF Chlorine hypofluorite 1A'Cs
1014 SF2 sulfur difluoride 1A1C2v
1015 SF2- sulfur difluoride anion 2A'Cs
1016 SF2- sulfur difluoride anion 2ΠD∞h
1017 SF2+ sulfur difluoride cation 2B1C2v
1018 SCl2 Sulfur dichloride 1A1C2v
1019 SeF2 Selenium difluoride   
1020 SeCl2 Selenium Dichloride   
1021 SBr2 Sulfur dibromide   
1022 SeBr2 Selenium dibromide   
1023 F3- trifluoride anion 1ΣgD∞h
1024 Cl3- trichloride anion 1ΣgD∞h
1025 Br3- tribromide anion   
1026 SFCl Sulfur chloride fluoride   
1027 HCCF Fluoroacetylene 1ΣC∞v
1028 HCCF+ fluoroacetylene cation 2ΠC∞v
1029 HCCCl Chloroacetylene 1ΣC∞v
1030 HCCBr bromoacetylene 1ΣC∞v
1031 HFCO+ formyl fluoride cation 2A'Cs
1032 CHCl2 dichloromethyl radical 2B1C2v
1033 CHCl2 dichloromethyl radical 2A'Cs
1034 CHF2 difluoromethyl radical 2ACs
1035 CHF2+ difluoromethyl cation   
1036 CHFCl Chlorofluoromethyl radical   
1037 CHFCl+ Chlorofluoromethyl cation   
1038 CHCl2+ dichloromethyl cation   
1039 CHBr2 dibromomethyl radical   
1040 NHF2 difluoramine   
1041 NHCl2 dichloroamine   
1042 CH2F2 Methane, difluoro- 1A1C2v
1043 SiH2F2 difluorosilane   
1044 CH2Cl2 Methylene chloride 1A1C2v
1045 CH2BrF Methane, bromofluoro- 1A'Cs
1046 CH2BrCl Methane, bromochloro- 1A'Cs
1047 CH2Br2 dibromomethane 1A1C2v
1048 SiH2Cl2 dichlorosilane 1A1C2v
1049 CH3MgBr Methyl Magnesium Bromide   
1050 CH2CHF Ethene, fluoro- 1A'Cs
1051 CH2FOH fluoromethanol   
1052 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1053 CHClCH3 1-chloroethyl radical 2AC1
1054 C2H5Br Ethyl bromide 1A'Cs
1055 KrF2 Krypton difluoride 1ΣGD∞h
1056 B4H10 Tetraborane(10) 1A1C2v
1057 C4 Carbon tetramer 3ΣgD∞h
1058 C4 Carbon tetramer   
1059 C4+ Carbon tetramer cation 2ΠgD∞h
1060 C4H2 Diacetylene 1ΣgD∞h
1061 C4H2+ diacetlyene cation 2ΠgD∞h
1062 C4H4 cyclobutadiene 1AgD2h
1063 C4H4 Tetrahedrane   
1064 CH2CHCHCH2 1,3-Butadiene 1AC2
1065 CHCCH2CH3 1-Butyne 1A'Cs
1066 C4H8 methylcyclopropane 1A'Cs
1067 CH2CHCH2CH3 1-Butene 1AC1
1068 CH3CH2CH2CH3 Butane 1AgAnti
1069 CH3CH2CH2CH3 Butane 1AGauche
1070 Li3N trilithium nitride 1A'D3h
1071 C2N2 Cyanogen 1ΣgD∞h
1072 C2N2+ Cyanogen cation 2ΠgD∞h
1073 As4 Arsenic tetramer 1A1Td
1074 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1075 H2CNCN cyanamide, methylene   
1076 HNCCNH Ethenediimine   
1077 C3H3N+ acrylonitrile cation 2A"Cs
1078 CH3N3 methyl azide 1A'Cs
1079 NH2CCNH2 Diaminoacetylene 1AC2
1080 NH2CH2CN Aminoacetonitrile 1A'Cs
1081 CH3NHN2+ methyl azide, protonated 1AC1
1082 C2H5CN ethyl cyanide 1A'Cs
1083 CH5N3 Guanidine 1AC1
1084 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1085 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1086 H2NCHCHNH2 diaminoethylene   
1087 CH6N3+ guanidinium 1A1D3
1088 CH7N3 triaminomethane   
1089 C4H8 cyclobutane 1A1D2d
1090 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1091 P(CH3)3 trimethylphosphine 1A1C3v
1092 N(SiH3)3 trisilylamine   
1093 As(CH3)3 trimethyl arsine 1A1C3v
1094 (CH3)3NH+ protonated trimethyl amine   
1095 C3H7NH3+ n-propylamine, protonated 1A'Cs
1096 Na2O2 disodium dioxide   
1097 C3O Tricarbon monoxide 1ΣC∞v
1098 ONNO NO dimer 1Agtrans C2H
1099 ONNO NO dimer 1A1cis C2V
1100 S2N2 Disulfur dinitride 1AGD2h
1101 CS3-- Carbonotrithioate   
1102 NO3- nitrate anion 1A1'D3h
1103 NO3+ nitrogen trioxide cation 1A1C2v
1104 NO3+ nitrogen trioxide cation 1A1'D3h
1105 SO3 Sulfur trioxide 1A1'D3h
1106 SO3- Sulfur trioxide anion 2A1pyramidal
1107 SO3- Sulfur trioxide anion 2A2"planar
1108 SO3-- Sulfate dianion   
1109 SO3+ Sulfur trioxide cation 2A2'D3h
1110 SeO3 selenium trioxide 1A1'D3h
1111 S4 Sulfur tetramer   
1112 S4 Sulfur tetramer   
1113 S4 Sulfur tetramer   
1114 HCO3- bicarbonate anion   
1115 HNO3 Nitric acid 1A'Cs
1116 NH2NO2 nitramide 1A'Cs
1117 C3H2O Propadienal   
1118 C3H2O Propadienal   
1119 C2H2O2 Ethanedial 1AgC2h
1120 H2NO3+ Nitric Acid, Protonated 1A1C2v
1121 H2SO3 Sulfurous acid 1A'Cs
1122 C2H3NO Nitrosoethylene   
1123 CH3NCO methylisocyante   
1124 HOCH2CN cyanomethanol   
1125 CH3NO2 Methane, nitro- 1A'Cs
1126 NH2COOH Carbamic acid 1A'Cs
1127 NH2COOH Carbamic acid 1AC1
1128 H3AlO3 Aluminum hydroxide   
1129 H3CO3+ carbonic acid, protonated 1A'C3h
1130 CH2CHCHO Acrolein 1A'Cs
1131 CH2CHCHO Acrolein   
1132 NH2CONH2 Urea 1AC2
1133 NH2CONH2 Urea 1A'Cs
1134 NH2CONH2 Urea 1A1C2v
1135 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1136 NH3COOH+ protonated Carbamic acid 1A'Cs
1137 CH3COCH2 Acetonyl radical 2A"Cs
1138 CH2C(OH)NH2 1-amino vinyl alchohol   
1139 CH3C(OH)=NH Ethaninidic acid   
1140 CH3CHNOH Acetaldoxime 1A'CS cis
1141 HCONHCH3 N-methylformamide 1A'CS cis
1142 HCONHCH3 N-methylformamide 1A'CS trans
1143 CH3CSNH2 Ethanethioamide   
1144 CH5N2O+ urea, N-protonated 1A'Cs
1145 H2NCOHNH2+ urea, protonated 1A'Cs
1146 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1147 C3H5OH Cyclopropanol 1AC1
1148 C3H6O 2-Propen-1-ol 1AC1
1149 C3H6O Acetone enol 1A'Cs
1150 C3H6O Oxetane 1A1C2v
1151 C3H6O Oxetane 1A'Cs
1152 CH3CH2CHO Propanal 1A'Cs
1153 CH3COCH3- acetone anion 2A'Cs
1154 CH3CSCH3 Thioacetone 1A1C2v
1155 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1156 C3H7OH 1-Propanol   
1157 CH3OC2H5 Ethane, methoxy- 1A'Cs
1158 Li2F2 Lithium fluoride dimer   
1159 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1160 FNO2 Nitryl fluoride 1A1C2v
1161 FONO Nitrosyl hypofluorite 1A'CS cis
1162 ClONO chlorine nitrite 1A'CS cis
1163 CF2O Carbonic difluoride 1A1C2v
1164 CF2O+ Carbonic difluoride cation   
1165 Cl2CS Thiophosgene 1A1C2v
1166 BF3 Borane, trifluoro- 1A'D3h
1167 BF3- Borane, trifluoro- anion 2A1D3h
1168 BF3+ boron trifluoride cation 2A2'D3h
1169 BF3+ boron trifluoride cation 2B2C2v
1170 BF3+ boron trifluoride cation   
1171 AlF3 Aluminum trifluoride 1A1'D3h
1172 BClF2 Chlorodifluoroborane   
1173 BCl3 Borane, trichloro- 1A1'D3h
1174 BCl3+ Boron Trichloride cation   
1175 GaF3 Gallium trifluoride 1A1'D3h
1176 GaCl3 Gallium trichloride 1A1'D3h
1177 BBr3 Boron tribromide 1A1'D3h
1178 CF3- Trifluoromethyl anion 1A1C3v
1179 CF3+ Trifluoromethyl cation 1A1'D3h
1180 CF2Cl difluorochloromethyl radical   
1181 SiF3 Silicon trifluoride radical 2A1C3v
1182 SiF3+ Silicon trifluoride cation 1A1'D3h
1183 CFCl2 dichlorofluoromethyl radical   
1184 CCl3- Trichloromethyl anion 1A1C3v
1185 CCl3+ Trichloromethyl cation 1A1'D3h
1186 CBr3 tribromomethyl radical   
1187 FOOF Perfluoroperoxide 1AC2
1188 ClO2F Chloryl fluoride 1A'Cs
1189 F2SO Thionyl Fluoride 1A'Cs
1190 ClOOCl Dichlorine dioxide 1AC2
1191 SSCl2 Thiothionyl chloride   
1192 NF3 Nitrogen trifluoride 1A1C3v
1193 NF3- Nitrogen trifluoride anion 2A1C3v
1194 NF3+ Nitrogen trifluoride cation 2A1C3v
1195 NCl3 nitrogen trichloride 1A1C3v
1196 AsCl3 Arsenous trichloride 1A1C3v
1197 NBr3 Nitrogen Tribromide 1A1C3v
1198 PBr3 Phosphorus tribromide 1A1C3v
1199 SF3 Sulfur trifluoride 2A'Cs
1200 ClF3 Chlorine trifluoride 1A1'D3h
1201 ClF3 Chlorine trifluoride 1A1C2v
1202 HClO3 Chloric Acid 1A'Cs
1203 HClO3 Chloric Acid 1AC1
1204 CHF3 Methane, trifluoro- 1A1C3v
1205 SiHF3 trifluorosilane   
1206 CDCl3 trichloromethane-d 1A1C3v
1207 CHBrF2 Methane, bromodifluoro- 1A'Cs
1208 CHFClBr fluorochlorobromomethane 1AC1
1209 CHBrCl2 Methane, bromodichloro- 1A'Cs
1210 CHBr2F dibromofluoromethane   
1211 NF3H+ protonated nitrogen trifluoride 1A1C3v
1212 AsF3H+ Arsenic trifluoride, protonated   
1213 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1214 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1215 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1216 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1217 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1218 C2H4F2 1,2-difluoroethane 1AgC2H anti
1219 C2H4F2 1,2-difluoroethane 1AC2 gauche
1220 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1221 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1222 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1223 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1224 CH2BrCH2Cl 1-bromo-2-chloroethane   
1225 CH2BrCH2Cl 1-bromo-2-chloroethane   
1226 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1227 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1228 CH2CHCH2F Allyl Fluoride   
1229 CH2CHCH2F Allyl Fluoride   
1230 CH3CHCHF trans-1-Fluoro-1-propene   
1231 CH2FCH2OH 2-fluoroethanol   
1232 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1233 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1234 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1235 CH2FCH2CH3 1-Fluoropropane   
1236 CH3CHFCH3 2-Fluoropropane 1A'Cs
1237 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1238 B5H9 pentaborane9   
1239 C5H4 pentatetraene   
1240 C5H5 cyclopentadienyl radical 2B1C2v
1241 C5H6 Propellane 1A1D3h
1242 C5H8 Bicyclo[1.1.1]pentane   
1243 C5H8 Ethenylcyclopropane 1A'Cs
1244 CH2N4 1H-Tetrazole 1A'Cs
1245 C3H3N2 imidazolyl radical 2B1C2v
1246 C3H3N2- imidizolyl anion 1A1C2v
1247 C4H4N pyrrolide radical 2A2C2v
1248 C4H4N- pyrrolide anion 1A1C2v
1249 C3H4N2 1H-Imidazole 1A'Cs
1250 C3H4N2 2H-Imidazole 1A1C2v
1251 C3H4N2 4H-Imidazole 1A'Cs
1252 C4H5N Pyrrole 1A1C2v
1253 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1254 C4H6N+ pyrrole, beta-protonated 1A'Cs
1255 C4H6N+ pyrrole, protonated 1A1C2v
1256 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1257 CH3CH2CH2CN Butanenitrile 1A'Cs
1258 NC4H12+ tetramethyl ammonium cation 1A1Td
1259 C3O2 Carbon suboxide 1ΣGD∞h
1260 C3O2+ Carbon suboxide cation 2ΠUD∞h
1261 B2O3 diboron trioxide   
1262 B2O3 diboron trioxide   
1263 MgCO3 Magnesium Carbonate 1A1C2v
1264 BeCO3 Beryllium Carbonate 1A1C2v
1265 ONONO Nitrosyl nitrite 1A1C2v
1266 HOONO2 peroxy nitric acid 1AC1
1267 HSO4- bisulfate anion 1A'Cs
1268 C3H2O2 Propiolic acid 1A'Cs
1269 CHOOCHO diformyl ether   
1270 C3H3NO Isoxazole 1A'Cs
1271 C3H3NS Thiazole   
1272 CH3COCCH 3-butyn-2-one 1A'Cs
1273 C4H4Se selenophene   
1274 C2H4O3 1,2,3-trioxolane 1A'Cs
1275 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1276 CH3OCH2CN Methoxyacetonitrile 1AC1
1277 CH3SO2NH2 methanesulfonamide 1A'Cs
1278 CH2CHOCHCH2 Vinyl ether 1AC1
1279 CH2CHSCHCH2 Divinyl sulfide   
1280 CH3CH2COOH Propanoic Acid 1A'Cs
1281 HCOOC2H5 Ethyl formate 1A'Cs
1282 C2H6O2S Dimethyl sulfone 1A1C2v
1283 C4H8S Thiophene, tetrahydro- 1AC1
1284 C4H10O Methyl propyl ether 1AC1
1285 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1286 C4H9SH 1-Butanethiol   
1287 BrONO2 Bromine nitrate 1A'Cs
1288 SO2F2 Sulfuryl fluoride 1A1C2v
1289 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1290 CF2Cl2 difluorodichloromethane 1A1C2v
1291 TiF4 Titanium tetrafluoride 1A1Td
1292 CF3Br Bromotrifluoromethane 1A1C3v
1293 GeF4 Germanium tetrafluoride 1A1Td
1294 CBrCl2F bromodichlorofluoromethane   
1295 CBr2ClF dibromochlorofluoromethane   
1296 CBr2Cl2 dibromodichloromethane 1A1C2v
1297 CBr3Cl tribromochloromethane 1A1C3v
1298 GeBr4 Germanium tetrabromide   
1299 ClOF3 Chlorine trifluoride oxide 1A'Cs
1300 SF4 Sulfur tetrafluoride 1A1C2v
1301 SeF4 Selenium tetrafluoride   
1302 SCl4 Sulfur tetrachloride   
1303 CF3OH trifluoromethanol 1A'Cs
1304 CH2ClCCCl 1,3-dichloropropyne   
1305 CHCl2CCH 3,3-dichloropropyne   
1306 CHCl2CHO dichloroacetaldehyde   
1307 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1308 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1309 SiCl3CH3 methyltrichlorosilane 1A1C3v
1310 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1311 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1312 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1313 CH2FCH2CH2F 1,3-difluoropropane   
1314 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1315 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1316 C2H2N2O Furazan   
1317 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1318 NH3BF3 Amminetrifluoroboron 1A1C3v
1319 C6H2 hexatriyne 1ΣgD∞h
1320 C6H5- phenyl anion 1A1C2v
1321 C6H6 Prismane   
1322 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1323 C6H6 Benzvalene 1A1C2v
1324 C6H6 Dewar Benzene   
1325 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1326 C6H6 Trimethylenecycopropane 1A'D3h
1327 C6H7+ benzene, protonated 1A1C2v
1328 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1329 C6H10 1,5-Hexadiene 1AgC2
1330 C6H10 3-Hexyne 1A1C2v
1331 C6H12 hex-1-ene 1A'Cs
1332 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1333 C4H2N2 Fumaronitrile 1AgC2h
1334 C5H6N+ Pyridinium 1A1C2v
1335 Na2CO3 Sodium Carbonate 1A1C2v
1336 C2O4-- oxalate anion 1A1D2d
1337 MgSO4 Magnesium Sulfate 1A1C2v
1338 N2O4 Dinitrogen tetroxide 1AgD2d
1339 C3H2O3 vinylene carbonate   
1340 C2H4N2S2 Ethanedithioamide 1AGC2h
1341 C2H4CO3 Ethylene carbonate 1A1C2v
1342 C2H4CO3 Ethylene carbonate 1AC2
1343 C5H6O 2-methylfuran 1A'Cs
1344 C5H6O Pentadienal   
1345 C4H6O2 γ–Butyrolactone 1AC1
1346 C4H6O2 Crotonic Acid 1A'Cs
1347 C3H6O3 1,3,5-Trioxane 1A1C1
1348 C3H6S3 1,3,5-Trithiane 1A1C3v
1349 C5H8O Cyclopentanone 1AC2
1350 C5H8O Methyl cyclopropyl ketone 1A'Cs
1351 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1352 C5H10O 2-methylbutyraldehyde 1AC1
1353 C5H10O 3-Pentanone 1A1C2v
1354 C4F2 difluorobutadiyne   
1355 B2Cl4 Diboron tetrachloride 1A1D2
1356 C2ClF3 Ethene, chlorotrifluoro-   
1357 CF2CCl2 difluorodichloroethylene 1A1C2v
1358 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1359 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1360 C2Br4 tetrabromoethene   
1361 CF3OF Trifluoromethylhypofluorite 1A'Cs
1362 SiF5- silicon pentafluoride anion   
1363 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1364 SF5 Sulfur pentafluoride 2A1C4v
1365 SF5+ pentafluoro sulfur cation 1A1'D3h
1366 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1367 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1368 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1369 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1370 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1371 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1372 C4H3ClO Furan, 2-chloro 1A'Cs
1373 C4H3ClO Furan,3-chloro 1A'Cs
1374 C4H8O2 Butanoic acid 1AC1
1375 C7H7 cycloheptatrienyl radical 2A2C2v
1376 C7H7+ cycloheptatrienyl cation 1A1'D7h
1377 CH(CN)3 tricyanomethane   
1378 C6H6O 2,5-Cyclohexadienone 1A1C2v
1379 C5H8O2 Acetylacetone 1AC2
1380 C7H10 Norbornene   
1381 F2CCCF2 tetrafluoroallene   
1382 CF3COO- trifluoro acetate anion 1A'Cs
1383 PF6 Hexafluorophosphate neutral 2B2C2v
1384 PF6- Hexafluorophosphate ion 1A1GOh
1385 SF6 Sulfur Hexafluoride 1A1GOh
1386 SF5Cl sulfur chloropentafluoride 1A1C4v
1387 CF3CHF2 pentafluoroethane 1A'Cs
1388 S4N4 Tetrasulfur tetranitride   
1389 C6H5CHO benzaldehyde 1A'Cs
1390 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1391 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1392 C2Cl6 hexachloroethane 1A1gD3d
1393 C6H4F2 1,4-difluorobenzene 1AgD2h
1394 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1395 C6H5NO nitrosobenzene 1A'Cs
1396 C3F6 hexafluoropropene   
1397 C8H18O 1-Octanol   
1398 C10H8 Azulene 1A1C2v
1399 C10H8 naphthalene 1AgD2h
1400 C10H10 bullvalene   
1401 C4F6 perfluorobutadiene 1AgC2h
1402 B12H12-- Dodecahydrododecaborate(2-)   

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 He- Helium atom anion he-  
8 HeH Helium hydride heh  
9 Li+ Lithium atom cation li+  
10 Na- Sodium atom anion na-  
11 Na+ Sodium atom cation na+  
12 K Potassium atom k  
13 K- Potassium atom anion k-  
14 K+ Potassium atom cation k+  
15 Cu Copper atom cu  
16 Cu- Copper atom anion cu-  
17 Cu+ Copper atom cation cu+  
18 KH Potassium hydride kh  
19 KH+ Potassium hydrogen cation kh+  
20 CuH Copper monohydride cuh  
21 Be- Beryllium atom anion be-  
22 Mg- Magnesium atom anion mg-  
23 Ca Calcium atom ca  
24 Ca- Calcium atom anion ca-  
25 Ca+ Calcium atom cation ca+  
26 Zn Zinc atom zn  
27 Zn- Zinc atom anion zn-  
28 Zn+ Zinc atom cation zn+  
29 CaH Calcium monohydride cah  
30 CaH+ Calcium monohydride cation cah+  
31 ZnH Zinc monohydride znh  
32 CaH2 Calcium Hydride cah2  
33 ZnH2 Zinc hydride znh2  
34 B- Boron atom anion b-  
35 AlH aluminum monohydride alh  
36 BH2 boron dihydride bh2  
37 AlH2 aluminum dihydride alh2  
38 AlH4- Aluminum tetrahydride anion alh4-  
39 C- Carbon atom anion c-  
40 Ti Titanium atom ti  
41 Ti- Titanium atom anion ti-  
42 Ti+ Titanium atom cation ti+  
43 Sn Tin atom sn  
44 Sn+ Tin cation sn+  
45 SiH4+ Silane cation sih4+  
46 SnH4 Stannane snh4  
47 N- Nitrogen atom anion n-  
48 P- Phosphorus atom anion p-  
49 P+ Phosphorus atom cation p+  
50 Sb Antimony atom sb  
51 NH Imidogen nh  
52 SbH Antimony monohydride sbh  
53 ND2 Amidogen-d2 nd2  
54 PH2 Phosphino radical ph2  
55 ND3 Ammonia-d3 nd3  
56 SbH3 Stibine sbh3  
57 O- Oxygen atom anion o-  
58 Cr Chromium atom cr  
59 Te Tellurium atom te  
60 Te+ Tellurium atom cation te+  
61 DO Hydroxyl-d od  
62 DS Mercapto-d ds  
63 CrH Chromium hydride crh  
64 TeH Telluryl radical teh  
65 D2O Deuterium oxide d2o  
66 D2S Hydrogen sulfide-d2 d2s  
67 H2Te Hydrogen Telluride h2te  
68 Mn Manganese atom mn  
69 I Iodine atom iodine  
70 I- Iodine atom anion iodine-  
71 I+ Iodine atom cation iodine+  
72 DF Hydrofluoric acid-d df  
73 DCl Hydrochloric acid-d dcl  
74 HI Hydrogen iodide hi  
75 HI+ Hydrogen iodide cation hi+  
76 H2F+ dihydrogen fluoride cation h2f+  
77 H2I+ Iodonium h2i+  
78 Ne- Neon atom anion ne-  
79 Ar- Argon atom anion ar-  
80 Ar+ Argon atom cation ar+  
81 Fe Iron atom fe  
82 Xe Xenon atom xe  
83 XeH+ Xenon, protonated xeh+  
84 Co Cobalt atom cobalt  
85 Ni Nickel atom ni  
86 LiK Lithium Potassium lik  
87 NaK Sodium Potassium nak  
88 NaK+ Sodium Potassium diatomic cation nak+  
89 K2 Potassium diatomic k2  
90 Cu2 Copper diatomic cu2  
91 Ca2 Calcium diatomic ca2  
92 Al2 Aluminum diatomic al2  
93 CaC Calcium monocarbide cac  
94 BC+ boron monocarbide cation bc+  
95 SiC+ silicon monocarbide cation sic+  
96 ZnCH2 Zinc methylene znch2  
97 CCH2 vinylidene vinylidene  
98 CuCH3 monomethyl copper cuch3  
99 ZnCH3 Zinc monomethyl znch3  
100 CH2SiH2 silaethylene ch2sih2  
101 C2H5+ Ethyl cation c2h5+  
102 CH3SiH3 methyl silane ch3sih3  
103 GeH3CH3 methyl germane geh3ch3  
104 LiN+ Lithium Nitride cation lin+  
105 AlN Aluminum nitride aln  
106 CP Carbon monophosphide cp  
107 CP+ carbon monophosphide cation cp+  
108 SiN Silicon nitride sin  
109 TiN Titanium mononitride tin  
110 PN+ phosphorus nitride cation pn+  
111 SbN Antimony nitride sbn  
112 As2 Arsenic diatomic as2  
113 HNB hydrogen nitrogen boron hnb  
114 HNC hydrogen isocyanide hnc  
115 HCP Phosphaethyne hcp  
116 NNH Dinitrogen monohydride nnh  
117 HPO Hydrogen phosphorus oxide hpo  
118 CNH2+ N-protonated hydrogen isocyanide cnh2+  
119 HCNH+ N-protonated HCN hcnh+  
120 P2H4 Diphosphine p2h4  
121 CH3PH2 Methyl phosphine ch3ph2  
122 LiO- lithium oxide anion lio-  
123 NaO- sodium oxide anion nao-  
124 KO Potassium monoxide ko  
125 KO+ Potassium monoxide cation ko+  
126 CuO Copper Monoxide cuo  
127 BeS beryllium sulfide bes  
128 MgO magnesium oxide mgo  
129 MgO- magnesium oxide anion mgo-  
130 CaO Calcium monoxide cao  
131 MgS magnesium sulfide mgs  
132 CaS Calcium sulfide cas  
133 ZnO zinc monoxide zno  
134 ZnS Zinc sulfide zns  
135 AlO Aluminum monoxide alo  
136 BS boron sulfide bs  
137 AlS Aluminum sulfide als  
138 CS carbon monosulfide cs  
139 AsO Arsenic monoxide aso  
140 TeO Tellurium monoxide teo  
141 Te2 Tellurium diatomic te2  
142 NaOH sodium hydroxide naoh  
143 KOH Potassium hydroxide koh  
144 MgOH magnesium hydroxide mgoh  
145 CaOH Calcium monohydroxide caoh  
146 HCS Thioformyl radical hcs  
147 HNS Sulfur imide hns  
148 HNS- Sulfur imide anion hns-  
149 CH3O Methoxy radical ch3o  
150 CH3S thiomethoxy ch3s  
151 H3O2+ hydrogen peroxide, protonated h3o2+  
152 CH3SeH Methane selenol ch3seh  
153 H2ONH3 Water Ammonia Dimer h2onh3  
154 KF Potassium Fluoride kf  
155 KCl Potassium Chloride kcl  
156 CuF Copper monofluoride cuf  
157 CuCl Copper monochloride cucl  
158 NaBr Sodium Bromide nabr  
159 KBr Potassium Bromide kbr  
160 LiI Lithium Iodide lii  
161 NaI Sodium Iodide nai  
162 KI Potassium Iodide ki  
163 BeF Beryllium monofluoride bef  
164 BeCl beryllium monochloride becl  
165 MgF Magnesium monofluoride mgf  
166 CaF Calcium monofluoride caf  
167 MgCl magnesium monochloride mgcl  
168 CaCl calcium monochloride cacl  
169 ZnF- Zinc monofluoride anion znf-  
170 ZnF+ Zinc monofluoride cation znf+  
171 ZnCl Zinc monochloride zncl  
172 CaBr Calcium monobromide cabr  
173 BCl boron monochloride bcl  
174 AlI Aluminum monoiodide ali  
175 CF- carbon monofluoride anion cf-  
176 CCl carbon monochloride ccl  
177 NF nitrogen fluoride nf  
178 PF phosphorus monofluoride pf  
179 PCl phosphorus chloride pcl  
180 SbF Antimony monofluoride sbf  
181 SbCl Antimony monochloride sbcl  
182 IO Iodine monoxide io  
183 IF Iodine monofluoride if  
184 ICl Iodine monochloride icl  
185 IBr Iodine monobromide ibr  
186 I2 Iodine diatomic i2  
187 I2+ Iodine diatomic cation i2+  
188 DOCl Hypochlorous acid-d docl  
189 HOI Hypoiodous acid hoi  
190 FHF Hydrogen difluoride fhf  
191 H2F2 Hydrogen fluoride dimer h2f2  
192 CH3I methyl iodide ch3i  
193 SiH3I Silyl Iodide sih3i  
194 Ne2 Neon diatomic ne2  
195 C3+ carbon trimer cation c3+  
196 C3H3 Propargyl radical propargyl  
197 C3H4 cyclopropene cprop  
198 Zn(CH3)2 dimethyl zinc dmz  
199 SiH2(CH3)2 dimethylsilane dms  
200 KCN Potassium cyanide kcn  
201 CuCN Copper cyanide cucn  
202 N3- azide anion n3-  
203 HCNN diazomethyl radical hcnn  
204 CH2N2 diazirine ch2n2  
205 CH2NN diazomethane ch2nn  
206 CH3CN+ Acetonitrile cation ch3cn+  
207 CH3NC methyl isocyanide ch3nc  
208 NHCHNH2 aminomethanimine cn2h4  
209 C2H5N Aziridine c2h5n  
210 CH2CHNH2 aminoethene aminoethene  
211 CH2NCH3 N-methylmethanimine nmm  
212 NH2BHNH2 diaminoborane nh2bhnh2  
213 CH3NHCH3 Dimethylamine ch3nhch3  
214 NH2CH2NH3+ diaminoethane, protonated pdam  
215 CNO- fulminate cno-  
216 NCO- cyanate nco-  
217 SCN thiocyanato radical scn  
218 SCN- thiocyanide anion scn-  
219 BO2 Boron dioxide bo2  
220 BO2- Boron dioxide anion bo2-  
221 BO2+ Boron dioxide cation bo2+  
222 CO2- Carbon dioxide anion co2-  
223 SiO2 silicon dioxide sio2  
224 SCTe Carbon sulfide Telluride scte  
225 PO2 Phosphorus dioxide po2  
226 PO2- Phosphorus dioxide anion po2-  
227 SO2+ Sulfur dioxide cation so2+  
228 TeO2 Tellurium Dioxide teo2  
229 CS2H+ Carbon disulfide, protonated cs2h+  
230 HNCO Isocyanic acid hnco  
231 HOCN cyanic acid hocn  
232 HCO2- formate anion hco2-  
233 HNNO nitrosoazane hnno  
234 HNO2 Nitrous acid hno2  
235 HCCOH ethynol hccoh  
236 CH2O2 Dioxirane diox  
237 CH2CHO Vinyloxy radical ch2cho  
238 CH3CO Acetyl radical ch3co  
239 CH3CO- Acetyl anion ch3co-  
240 CH2OOH CH2OOH radical ch2ooh  
241 CH3OO methylperoxy radical ch3oo  
242 CH3OO- methylperoxy anion ch3oo-  
243 CH2CHOH ethenol ch2choh  
244 NH3CHO+ Formamide, N-Protonated nh3cho+  
245 CH3OOH Methyl peroxide ch3ooh  
246 H2OH2CO water formaldehyde dimer h2oh2co  
247 CH3CH2O Ethoxy radical ethoxy  
248 CH3OCH2 methoxymethyl radical ch3och2  
249 CH3CH2OH Ethanol etoh  
250 CH3OCH3 Dimethyl ether meome  
251 CH3OHH2O methanol water dimer ch3ohh2o  
252 H2OCH3OH water methanol dimer h2och3oh  
253 ZnF2 Zinc difluoride znf2  
254 FCN Cyanogen fluoride fcn  
255 ClCN chlorocyanogen clcn  
256 ICN Cyanogen iodide icn  
257 MgCl2 Magnesium dichloride mgcl2  
258 CaCl2 Calcium Chloride cacl2  
259 ZnCl2 Zinc dichloride zncl2  
260 CaBr2 Calcium dibromide cabr2  
261 CaF2 Calcium difluoride caf2  
262 BrNO Nitrosyl bromide brno  
263 INO Nitrosyl iodide ino  
264 CCl2 dichloromethylene ccl2  
265 CCl2- dichloromethylene anion ccl2-  
266 SiCl2 Dichlorosilylene sicl2  
267 FOO Dioxygen monofluoride radical foo  
268 ClOO chloroperoxy radical cloo  
269 ClS2 Sulfur chloride cls2  
270 OBrO Bromine dioxide radical obro  
271 NF2 Difluoroamino radical nf2  
272 F2O Difluorine monoxide f2o  
273 Cl2O Dichlorine monoxide cl2o  
274 BrOCl Bromine hypochlorite brocl  
275 BrOBr Bromine oxide brobr  
276 I3- triiodide i3-  
277 HFCO formyl fluoride hfco  
278 COHCl Formyl chloride cohcl  
279 COHBr Formyl bromide cohbr  
280 BHF2 Difluoroborane bhf2  
281 BHCl2 Borane, dichloro- bhcl2  
282 HOClO Chlorous acid hoclo  
283 CH2FCl fluorochloromethane ch2fcl  
284 CH2FI fluoroiodomethane ch2fi  
285 CH2ClI chloroiodomethane ch2cli  
286 CH2BrI bromoiodomethane ch2bri  
287 CH2I2 Diiodomethane ch2i2  
288 CH2CHF+ fluoroethene cation ch2chf+  
289 C2H3Cl Ethene, chloro- ch2chcl  
290 C2H3Br vinyl bromide c2h3br  
291 C2H3I Vinyl iodide c2h3i  
292 CH3OCl methyl hypochlorite ch3ocl  
293 C2H5F fluoroethane c2h5f  
294 CH3CH2Cl Ethyl chloride c2h5cl  
295 CH3SiFH2 fluoromethylsilane ch3sifh2  
296 C2H5I Ethyl iodide c2h5i  
297 XeF2 Xenon difluoride xef2  
298 C2H3CCH 1-Buten-3-yne c2h3cch  
299 H2CCCCH2 Butatriene h2cccch2  
300 C4H6 Cyclobutene c822355  
301 C4H6 Methylenecyclopropane c6142730  
302 CH2CCHCH3 1,2-Butadiene butad12  
303 CH3CCCH3 2-Butyne c503173  
304 CH3CHCHCH2 methylallyl radical c4h7  
305 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
306 CH3CHCHCH3 2-Butene, (E)- bute2e  
307 CH3CHCHCH3 2-Butene, (Z)- bute2z  
308 B(CH3)3 trimethylborane bme3  
309 Al(CH3)3 trimethyl aluminum tma  
310 C(CH3)3 Tert-butyl radical tbutyl  
311 CH2CH(CH3)2 Isobutyl radical isobutyl  
312 CH3CHCH2CH3 2-Butyl radical butyl2  
313 CH3CH(CH3)CH3 Isobutane isobutane  
314 SiH(CH3)3 trimethylsilane trimsi  
315 P4 Phosphorus tetramer p4  
316 HCCCN Cyanoacetylene hcccn  
317 C3H3N acrylonitrile ch2chcn  
318 C3H7N Cyclopropylamine cpram  
319 C3H7N Azetidine azet  
320 C2H8N2 Ethylenediamine ethdiam  
321 CH3NHNHCH3 dimethyl hydrazine dmh  
322 CH3CH(NH2)CH3 2-Propanamine pram2  
323 N(CH3)3 Trimethylamine trimeam  
324 Li2O2 dilithium dioxide li2o2  
325 K2O2 dipotassium dioxide k2o2  
326 B2O2 Diboron dioxide b2o2  
327 CO3-- carbonate co3--  
328 NO3 Nitrogen trioxide no3  
329 TeO3 Tellurium trioxide teo3  
330 HSO3 Hydroxysulfonyl radical hso3  
331 C2H2CO cyclopropenone c2h2co  
332 HCCCHO 2-propynal hcccho  
333 C2H2O2+ Ethanedial cation c2h2o2+  
334 H2CO3 Carbonic acid h2co3  
335 H2CS3 thiocarbonic acid h2cs3  
336 CH3COO- acetate anion ch3coo-  
337 CH3ONO Methyl nitrite ch3ono  
338 H3BO3 Boric acid h3bo3  
339 C3H4O 2-Propyn-1-ol c107197  
340 C3H4O allenol c9000071  
341 C3H4O Cyclopropanone cpone  
342 C3H4O Methylketene c6004440  
343 NH2CONH2+ Urea cation urea+  
344 NH2CSNH2 Thiourea thiourea  
345 C2H4O2 1,3-dioxetane c2h4o2  
346 CH3COOH Acetic acid ch3cooh  
347 CH3OCHO methyl formate ch3ocho  
348 CHOCH2OH hydroxy acetaldehyde haa  
349 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
350 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
351 HCOOHH2O Formic acid water dimer hcoohh2o  
352 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
353 CH3CONH2 Acetamide acetamide  
354 C2H5OO ethylperoxy radical c2h5oo  
355 C3H6O Propylene oxide prox  
356 CH3COCH3 Acetone acetone  
357 C3H6S Thietane thietane  
358 C3H6S Thiirane, methyl- methiirane  
359 C2H6O2 1,2-Ethanediol ethdiol  
360 CH3OOCH3 dimethylperoxide dmp  
361 CH3SOCH3 Dimethyl sulfoxide dmso  
362 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
363 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
364 CH3COHCH3+ acetone, protonated acetoneh+  
365 CH3CHOHCH3 Isopropyl alcohol isoproh  
366 C3H7SH 1-Propanethiol prsh  
367 CH3CHSHCH3 2-Propanethiol isoprsh  
368 CH3SCH2CH3 Ethane, (methylthio)- etsme  
369 H2OCH3OCH3 water dimethylether dimer h2och3och3  
370 Na2F2 Sodium Fluoride Dimer na2f2  
371 Na2Cl2 Disodium dichloride na2cl2  
372 C2F2 difluoroacetylene c2f2  
373 C2Cl2 dichloroacetylene c2cl2  
374 ClNO2 Nitryl chloride clno2  
375 BrONO Bromine nitrite brono  
376 N2F2 (Z)-Difluorodiazene n2f2_z  
377 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
378 COFCl Carbonic chloride fluoride cofcl  
379 CCl2O Phosgene cl2co  
380 COBr2 Carbonic dibromide cobr2  
381 AlF2Cl Aluminum chloride difluoride alclf2  
382 ScF3 Scandium trifluoride ScF3  
383 AlFCl2 Aluminum dichloride fluoride alcl2f  
384 AlCl3 Aluminum trichloride alcl3  
385 AlBr3 Aluminum Bromide albr3  
386 ClO3 Chlorine trioxide clo3  
387 ClO3- chlorate anion clo3-  
388 BrO3- Bromate anion bro3-  
389 CF3 Trifluoromethyl radical cf3  
390 CCl3 Trichloromethyl radical ccl3  
391 SiCl3 trichlorosilyl radical sicl3  
392 SiCl3+ trichlorosilyl cation sicl3+  
393 FSSF Difluorodisulfane fssf  
394 S2F2 Thio-thionyl fluoride s2f2  
395 SOCl2 thionyl chloride socl2  
396 SeOCl2 selenium oxychloride seocl2  
397 PF3 Phosphorus trifluoride pf3  
398 AsF3 Arsenic trifluoride asf3  
399 PCl3 Phosphorus trichloride pcl3  
400 SbF3 Antimony Trifluoride sbf3  
401 SbCl3 Antimony Trichloride sbcl3  
402 AsBr3 Arsenic tribromide asbr3  
403 NI3 Nitrogen triiodide ni3  
404 PI3 Phosphorus triiodide pi3  
405 ClSSCl Disulfur dichloride s2cl2  
406 BrF3 Bromine trifluoride brf3  
407 IF3 iodone trifluoride if3  
408 CHF2Cl difluorochloromethane chf2cl  
409 CHFCl2 fluorodichloromethane chfcl2  
410 CHCl3 Chloroform chcl3  
411 SiHCl3 Trichlorosilane sihcl3  
412 CHF2I difluoroiodomethane chf2i  
413 CHFClI fluorochloroiodomethane chfcli  
414 CHCl2I dichloroiodomethane chcl2i  
415 CHClBr2 Methane, dibromochloro- chclbr2  
416 CHBr3 bromoform chbr3  
417 CHI3 Iodoform chi3  
418 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
419 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
420 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
421 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
422 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
423 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
424 C2H2Br2 1,1-dibromoethene c2h2br2  
425 CH2FCHO Fluoroacetaldehyde ch2fcho  
426 CH3COF Acetyl fluoride ch3cof  
427 CH2ClCHO chloroacetaldehyde ch2clcho  
428 CH3COCl Acetyl Chloride ch3cocl  
429 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
430 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
431 CH2CFCH3 2-fluoropropene 2fpro  
432 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
433 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
434 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
435 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
436 CH3CH2CH2Br n-propyl bromide prbr  
437 CH3CHBrCH3 i-propyl bromide iprbr  
438 C3H9O+ trimethyl oxonium cation c3h9o+  
439 C5H5- cylopentadienyl anion c5h5-  
440 C5H6 1,3-Cyclopentadiene c542927  
441 C5H6 1-Buten-3-yne, 2-methyl- c78808  
442 C5H6 3-Penten-1-yne, (E)- c2004695  
443 C5H6 3-Penten-1-yne, (Z)- c1574409  
444 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
445 C5H6 Cyclopropylacetylene c6746947  
446 C5H7 1,3-pentadienyl radical pdyl  
447 C5H7 cyclopentenyl radical cpyl  
448 C5H8 1,2-Butadiene, 3-methyl- c598254  
449 C5H8 1,2-Pentadiene c591957  
450 C5H8 1,3-Butadiene, 2-methyl- c78795  
451 C5H8 1,3-Pentadiene, (E)- c2004708  
452 C5H8 1,3-Pentadiene, (Z)- c1574410  
453 C5H8 1,4-Pentadiene c591935  
454 C5H8 1-pentyne a1pentyne  
455 C5H8 2,3-Pentadiene c591968  
456 C5H8 Cyclobutane, methylene- c1120565  
457 C5H8 Cyclopentene c142290  
458 CH3CCCH2CH3 2-Pentyne 2pentyne  
459 C5H10 1-Butene, 2-methyl- c563462  
460 C5H10 2-Butene, 2-methyl- c513359  
461 C5H10 2-Pentene, (E)- c646048  
462 C5H10 2-Pentene, (Z)- c627203  
463 C5H10 Cyclopentane c287923  
464 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
465 CH2CHCH2CH2CH3 1-pentene pentene  
466 C5H11 2-Methylbut-2-yl radical c4348350  
467 C5H12 Butane, 2-methyl- buta2  
468 C5H12 Pentane pentane  
469 C5H12 Propane, 2,2-dimethyl- neopentane  
470 Si(CH3)4 tetramethylsilane tms  
471 N2O3 Dinitrogen trioxide n2o3  
472 C3H2N2 Malononitrile c3h2n2  
473 C2H3N3 1H-1,2,4-Triazole c288880  
474 C3H4N2 1H-Pyrazole 1hpyraz  
475 C4H5N (E)-2-Butenenitrile c627269  
476 C4H5N (Z)-2-Butenenitrile c1190767  
477 C4H5N 2H-pyrrole pyrrole2  
478 C4H5N 3H-pyrrole pyrrole3  
479 C4H5N Cyclopropanecarbonitrile c5500210  
480 CH2CHCH2CN Allylcyanide ch2chch2cn  
481 C3H6N2 3-Aminopropionitrile c151188  
482 C5H8 Bicyclo[2.1.0]pentane c185944  
483 C5H8 Spiropentane c157404  
484 C4H9N Cyclobutylamine cbam  
485 C4H9N Pyrrolidine pyrrolidine  
486 C3H10N2 1,2-Diaminopropane diampr12  
487 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
488 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
489 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
490 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
491 NH(C2H5)2 diethylamine dea  
492 CaCO3 Calcium Carbonate caco3  
493 PO4--- phosphate po4---  
494 SO4-- sulfate so4--  
495 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
496 CHOCOOH oxo acetic acid oaa  
497 H2SO4 Sulfuric acid h2so4  
498 H2SeO4 Selenic acid h2seo4  
499 C3H3NO Oxazole oxazole  
500 CH3C(O)OO acetyl peroxy radical ch3coo2  
501 CH3NO3 Methyl nitrate ch3no3  
502 H3PO4 Phosphoric Acid h3po4  
503 C4H4O Furan furan  
504 C4H4O+ Furan cation furan+  
505 C4H4S Thiophene furans  
506 C3H4O2 β–Propiolactone beta  
507 C3H4O2 2-Propenoic acid propenoic2  
508 C3H4O2 Methyl glyoxal megly  
509 C3H4O2 propanedial propanedial  
510 C3H4O2 propenalol propenalol  
511 HOCHCCHOH allenediol aldiol  
512 C2H4O3 trioxolane124 triox  
513 HOCH2COOH Hydroxyacetic acid hac  
514 CH2CHCONH2 Acrylamide c79061  
515 CH5N3S Hydrazinecarbothioamide c79196  
516 H2NCH2COOH Glycine glycine  
517 C4H6O cis-2-butenal butenal2c  
518 C4H6O Cyclobutanone cbutone  
519 C4H6O Furan, 2,3-dihydro- furan23h  
520 C4H6O Furan, 2,5-dihydro- furan25h  
521 CHOCHCHCH3 2-Butenal butenal2  
522 C4H6S Thiophene, 2,3-dihydro- thiop23h  
523 C4H6S Thiophene, 2,5-dihydro- thiop25h  
524 C2H6N2O Urea, methyl- c598505  
525 C3H6O2 1,3-Dioxolane dioxolane  
526 CH3COOCH3 methyl acetate aame  
527 CH3SSSCH3 dimethyl trisulfide c2h6s3  
528 C3H7NO dimethylformamide dmf  
529 C3H7NO Propanamide propanam  
530 C2H3OC2H5 Ethene, ethoxy- c109922  
531 C4H8O Cyclobutanol c2919235  
532 C4H8O Furan, tetrahydro- thf  
533 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
534 CH3COCH2CH3 2-Butanone buta2one  
535 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
536 CHOCH2CH2CH3 Butanal butanal  
537 C3H8O2 1,3-Propanediol c504632  
538 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
539 C3H8O2 Methane, dimethoxy- c109875  
540 C3H8O2 Propylene glycol c57556  
541 C3H8S2 1,3-Propanedithiol c109808  
542 C4H10O 1-Butanol butanol1  
543 C4H10O 1-Propanol, 2-methyl- c78831  
544 C4H10O 2-Butanol, (.+/-.)- butanol2  
545 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
546 C4H10O Ethoxy ethane etoet  
547 C4H10O Propane, 2-methoxy- c598538  
548 C4H10O+ 1-Butanol cation butanol1+  
549 C2H5SC2H5 Diethyl sulfide etset  
550 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
551 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
552 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
553 FNO3 Fluorine nitrate fno3  
554 ClONO2 Chlorine nitrate clono2  
555 TiCl4 Titanium tetrachloride ticl4  
556 ClO4- perchlorate anion clo4-  
557 BF4- tetrafluoroboron anion bf4-  
558 ClFO3 Perchloryl fluoride clfo3  
559 SO2Cl2 Sulfuryl chloride so2cl2  
560 F3NO Nitrogen trifluoride oxide f3no  
561 F3PO Phosphoryl fluoride pf3o  
562 Cl3PO Phosphoryl chloride pcl3o  
563 CF4 Carbon tetrafluoride cf4  
564 SiF4 Silicon tetrafluoride sif4  
565 CFCl3 Trichloromonofluoromethane cfcl3  
566 CCl4 Carbon tetrachloride ccl4  
567 CCl4+ Carbon tetrachloride cation ccl4+  
568 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
569 SiCl4 Silane, tetrachloro- sicl4  
570 CF3I trifluoroiodomethane cf3i  
571 CBrCl3 Methane, bromotrichloro- cbrcl3  
572 CBr2F2 Methane, dibromodifluoro- cbr2f2  
573 GeCl4 Germanium Tetrachloride gecl4  
574 CCl3I trichloroiodomethane ccl3i  
575 CFBr3 fluorotribromomethane cfbr3  
576 CFClBrI fluorochlorobromoiodomethane cfclbri  
577 CF2I2 difluorodiiodomethane cf2i2  
578 CBr4 Carbon tetrabromide cbr4  
579 CCl2I2 dichlorodiiodomethane ccl2i2  
580 SiBr4 Silicon tetrabromide sibr4  
581 CBr3I tribromoiododmethane cbr3i  
582 CI4 tetraiodomethane ci4  
583 SiI4 silicon tetraiodide sii4  
584 C2HF3 Trifluoroethylene c2hf3  
585 C2HF3+ Trifluoroethylene cation c2hf3+  
586 CHClCCl2 Trichloroethylene chclccl2  
587 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
588 HClO4 perchloric acid hclo4  
589 HSO3F Fluorosulfonic acid hso3f  
590 CHClCCHCl 1,3-dichloroallene chclcchcl  
591 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
592 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
593 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
594 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
595 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
596 NH3BCl3 Amminetrichloroboron nh3bcl3  
597 C3H5ClO Oxirane, (chloromethyl)- c106898  
598 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
599 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
600 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
601 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
602 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
603 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
604 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
605 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
606 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
607 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
608 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
609 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
610 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
611 C4H9F 1-fluorobutane butaf1  
612 CH3CHFCH2CH3 2-fluorobutane butaf2  
613 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
614 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
615 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
616 XeF4 Xenon tetrafluoride xef4  
617 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
618 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
619 C6H4 Benzyne benzyne  
620 C6H5 phenyl phenyl  
621 C6H6 2,4-Hexadiyne hexadiyne  
622 C6H6 3,4-Dimethylenecyclobutene cb34m  
623 C6H6 Benzene benzene  
624 C6H6+ Benzene cation c6h6+  
625 C6H8 (E)-hexa-1,3,5-triene c821078  
626 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
627 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
628 C6H8 1,3-Cyclohexadiene cyhexadiene13  
629 C6H8 1,4-Cyclohexadiene cyhexadiene14  
630 C6H8 3-Methylenecyclopentene c930267  
631 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
632 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
633 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
634 C6H10 1,3-Hexadiene, (E)- hexdi13e  
635 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
636 C6H10 1,4-Hexadiene, (E)- hexdi14t  
637 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
638 C6H10 1-Butyne, 3,3-dimethyl- c917920  
639 C6H10 1-Hexyne hexyne1  
640 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
641 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
642 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
643 C6H10 2-Hexyne c764352  
644 C6H10 cyclohexene cyclohexene  
645 C6H10 Cyclopentene, 1-methyl- c693890  
646 C6H10 Cyclopentene, 3-methyl- c1120623  
647 C6H10 Cyclopentene, 4-methyl- c1759815  
648 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
649 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
650 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
651 C6H12 (E)-2-Hexene e2hexene  
652 C6H12 (E)-3-methylpent-2-ene c616126  
653 C6H12 (E)-hex-3-ene e3hexene  
654 C6H12 (Z)-3-methylpent-2-ene c922623  
655 C6H12 (Z)-hex-2-ene z2hexene  
656 C6H12 (Z)-hex-3-ene z3hexene  
657 C6H12 2,3-dimethylbut-1-ene c563780  
658 C6H12 2,3-dimethyl-but-2-ene tmeet  
659 C6H12 3-methylenepentane c760214  
660 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
661 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
662 C6H12 Cyclohexane cyclohexane  
663 C6H12 Cyclopentane, methyl- c96377  
664 C6H12 Ethylcyclobutane c4806615  
665 C6H14 Butane, 2,2-dimethyl- buta22  
666 C6H14 Butane, 2,3-dimethyl- buta23  
667 C6H14 Hexane hexane  
668 C6H14 Pentane, 2-methyl- penta2  
669 C6H14 Pentane, 3-methyl- penta3  
670 C4N2 2-Butynedinitrile c4n2  
671 C2H2N4 sym-tetrazine ttz  
672 C3H3N3 1,3,5-Triazine triazine135  
673 CH3N5 5-Aminotetrazole c4418615  
674 C4H4N2 1,3-Diazine diazine13  
675 C4H4N2 Pyrazine pyrazine  
676 C4H4N2 Pyridazine pyridazine  
677 C4H4N2 Succinonitrile c110612  
678 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
679 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
680 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
681 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
682 C5H5N E-2,4-pentadienenitrile bdcn  
683 C5H5N Pyridine pyridine  
684 B3N3H6 borazine borazine  
685 C6H6 Fulvene fulvene  
686 C4H6N2 1H-Imidazole, 2-methyl- c693981  
687 C5H7N (E)-2-Pentenenitrile c26294984  
688 C5H7N (E)-3-Pentenenitrile c16529661  
689 C5H7N (Z)-2-Pentenenitrile c25899507  
690 C5H7N 1H-Pyrrole, 1-methyl- c96548  
691 C5H7N Cyclobutanecarbonitrile c4426113  
692 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
693 C5H9N Butanenitrile, 2-methyl- c18936179  
694 C5H9N Pentanenitrile c110598  
695 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
696 C6H10 Bicyclo[3.1.0]hexane c285585  
697 C5H11N Cyclopentanamine cypentam  
698 C5H11N Piperidine piper  
699 C4H12N2 1,2-Butanediamine c4426486  
700 C4H12N2 2-Methyl-1,2-propanediamine c811938  
701 Li2CO3 Lithium Carbonate li2co3  
702 C2H2O4 Oxalic Acid oxalic  
703 C2H3NO3 Oxamic acid oxamic  
704 C4H4O2 2(5H)-Furanone furanone  
705 C4H4O2 2-Oxetanone, 4-methylene- c674828  
706 C2H4N2O2 Oxalamide oxalamide  
707 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
708 C3H4S3 1,3-Dithiolane-2-thione c822388  
709 C2H4O4 Formic acid dimer fadimer  
710 C4H5NO 3-Methylisoxazole isox3m  
711 C4H5NO Isoxazole, 5-methyl- c5765446  
712 C4H5NS 4-Methylthiazole c693958  
713 C2H5NO3 Nitric acid, ethyl ester c625581  
714 C5H6O 3-Methylfuran furan3m  
715 C5H6S Thiophene, 2-methyl- c554143  
716 C5H6S Thiophene, 3-methyl- c616444  
717 C4H6O2 2,3-Butanedione c431038  
718 C4H6O2 2-Propenoic acid, methyl ester c96333  
719 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
720 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
721 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
722 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
723 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
724 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
725 C4H6OS Vinyl sulfoxide c1115157  
726 CH6N4S Carbonothioic dihydrazide thiacarb  
727 C2H6N2O2 (E)-Azodioxymethane c37765154  
728 C2H6N2O2 Dimethylnitroamine c4164287  
729 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
730 C2H6O3S Sulfurous acid, dimethyl ester c616422  
731 C4H7NO 2-Pyrrolidinone c616455  
732 C4H7NO Ethoxyacetonitrile etoaccn  
733 C4H7NO Methacrylamide c79390  
734 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
735 HCONH2CN2H4 formamide aminomethanimine dimer d13  
736 C3H7ONO Propyl nitrite prono  
737 CH3CH(CH3)ONO Isopropyl nitrite c541424  
738 CH3CH(NH2)COOH Alanine alanine  
739 CH3NHCH2COOH Sarcosine sarcosine  
740 NH2CH2CH2COOH β–alanine betaalanine  
741 NH2COOC2H5 Urethane urethane  
742 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
743 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
744 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
745 NH2CONHC2H5 Urea, ethyl- c625525  
746 C4H8O2 1,3-Dioxane dioxan13  
747 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
748 C4H8O2 1,4-Dioxane dioxan14  
749 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
750 C4H8O2 Ethyl acetate c141786  
751 C4H8OS s-Ethyl thioacetate c625605  
752 C3H8O3 1,2,3-Propanetriol glycerin  
753 C3H8O2S (Methylsulfonyl)ethane c594434  
754 C4H9NO Butanamide c541355  
755 C4H9NO Propanamide, 2-methyl- c563837  
756 C5H10O 2-Butanone, 3-methyl- c563804  
757 C5H10O 2H-Pyran, tetrahydro- c142687  
758 C5H10O 2-Pentanone mpk  
759 C5H10O Cyclopentanol c96413  
760 C5H10O Oxetane, 3,3-dimethyl- c6921353  
761 C5H10O Pentanal pal  
762 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
763 C5H10S 3-Ethylthio-1-propene c5296628  
764 C5H10S Cyclopentanethiol c1679078  
765 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
766 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
767 C4H10O2 1,1-Dimethoxyethane c534156  
768 C4H10O2 1,3-Butanediol budiol13  
769 C4H10O2 1,4-Butanediol budiol14  
770 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
771 C4H10OS Diethyl sulfoxide c70291  
772 C4H10S2 1,4-Butanedithiol budisl14  
773 C4H11NO Diethylhydroxylamine c3710847  
774 C5H12O 1-Butanol, 2-methyl- c137326  
775 C5H12O 1-Butanol, 3-methyl- c123513  
776 C5H12O 1-Pentanol pentanol1  
777 C5H12O 2-Butanol, 3-methyl- c598754  
778 C5H12O 2-Pentanol peol2  
779 C5H12O 3-Pentanol pentan3ol  
780 C5H12O Butane, 1-methoxy- meobu  
781 C5H12O Propane, 1-ethoxy- proet  
782 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
783 C5H12S 1-Butanethiol, 2-methyl- c1878188  
784 C5H12S 1-Butanethiol, 3-methyl- c541311  
785 C5H12S 1-Pentanethiol c110667  
786 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
787 C5H12S 2-Butanethiol, 2-methyl- c1679090  
788 C5H12S 2-Butanethiol, 3-methyl- c2084186  
789 C5H12S Butane, 1-(methylthio)- c628295  
790 C5H12S Ethyl propyl sulfide c4110503  
791 C5H12S Propane, 2-(ethylthio)- c5145993  
792 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
793 ClCOClCO Oxalyl chloride oxcl  
794 CF3CN Acetonitrile, trifluoro- cf3cn  
795 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
796 B2F4 Diboron tetrafluoride b2f4  
797 C2F4 Tetrafluoroethylene c2f4  
798 C2F4+ Tetrafluoroethylene cation c2f4+  
799 C2FCl3 fluorotrichloroethene c2fcl3  
800 C2Cl4 Tetrachloroethylene c2cl4  
801 PF5 Phosphorus pentafluoride pf5  
802 AsF5 Arsenic pentafluoride asf5  
803 PCl5 Phosphorus pentachloride pcl5  
804 SbCl5 Antimony pentachloride sbcl5  
805 BrF5 bromine pentafluoride brf5  
806 ClF5 chlorinepentafluoride clf5  
807 IF5 pentafluoroiodine if5  
808 CF3CHO trifluoroacetaldehyde cf3cho  
809 CCl3CHO trichloroacetaldehyde ccl3cho  
810 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
811 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
812 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
813 CF3COOH trifluoroacetic acid cf3cooh  
814 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
815 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
816 C4H8Cl2 1,4-Dichlorobutane c110565  
817 C4H8Cl2 Butane, 1,2-dichloro- c616217  
818 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
819 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
820 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
821 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
822 C5H11Cl Pentane, 1-chloro- pencl1  
823 C6H5CH2 benzyl radical benzyl  
824 C6H5CH3 toluene toluene  
825 C7H8 cycloheptatriene cht  
826 C7H8 Norbornadiene norbor  
827 C7H8 Quadricyclane qucy  
828 C7H12 Norbornane nor  
829 C7H14 cycloheptane c7h14  
830 C7H16 2-methylhexane 2mhex  
831 C7H16 3-methylhexane hex3m  
832 C7H16 heptane heptane  
833 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
834 C6H7N 2-Methylpyridine mp  
835 C6H5NH2 aniline aniline  
836 C6H13N 2-Methylpiperidine pip2m  
837 C6H13N cyclohexanamine cham  
838 C6H15N triethylamine tea  
839 N2O5 Dinitrogen pentoxide n2o5  
840 C4H2O3 Maleic Anhydride malan  
841 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
842 C5H4O2 furfural furfural  
843 C6H5O phenoxy radical phenoxy  
844 C5H5NO 2(1H)-Pyridinone c72762006  
845 C5H5NO 2(3H)-Pyridinone c9000048  
846 C5H5NO 2(5H)-Pyridinone c9000037  
847 C5H5NO 2-Pyridinol c109104  
848 C5H5NO 3(2H)-Pyridinone c9000004  
849 C5H5NO 3(4H)-Pyridinone c9000026  
850 C5H5NO 3(6H)-Pyridinone c9000015  
851 C5H5NO 3-Pyridinol c109002  
852 C5H5NO 4(1H)-Pryidinone c9000060  
853 C5H5NO 4(3H)-Pryidinone c9000059  
854 C5H5NO 4-Pyridinol c626642  
855 C6H5OH phenol phenol  
856 C6H6O 2,4-Cyclohexadienone c24599573  
857 C6H5SH Benzenethiol phsh  
858 HO2CCHNH2CH2OH Serine serine  
859 C4H8O2S Sulfolane sulfolane  
860 CH(C2H3)3 trivinyl methane tvm  
861 C6H10O cyclohexanone chexo  
862 C6H12O hexanal c6h12o  
863 C3H7OC3H7 di-n-propyl ether propr  
864 CF3COF trifluoroacetyl fluoride cf3cof  
865 CF3COCl trifluoroacetyl chloride cf3cocl  
866 SeF6 Selenium hexafluoride sef6  
867 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
868 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
869 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
870 CCl3CHCl2 pentachloroethane ccl3chcl2  
871 C6H5F Fluorobenzene bzf  
872 C6H5Cl chlorobenzene bzcl  
873 C6H5Br bromobenzene bzbr  
874 C8H6 Calicene calicene  
875 C6H5CCH phenylacetylene phac  
876 C8H6 benzocyclobutadiene bcbd  
877 C8H6 Pentalene pentalene  
878 C6H5CHCH2 Styrene styrene  
879 C8H8 cubane cubane  
880 C8H8 cyclooctatetraene cot  
881 C6H5CH2CH3 Ethylbenzene etbz  
882 CH3C6H4CH3 meta-xylene mxylene  
883 CH3C6H4CH3 paraxylene pxylene  
884 C8H14 Bicyclo[2.2.2]octane bico222  
885 C8H16 cyclooctane cyclooct  
886 (CH3)3CC(CH3)3 tetramethylbutane tmb  
887 C8H18 Octane c8h18  
888 C6H5CN phenyl cyanide phcn  
889 C6H12N2 Triethylenediamine ted  
890 C4O4-- squarate dianion c4o4--  
891 S8 Octasulfur s8  
892 C6H4O2 parabenzoquinone pbq  
893 C4H4N2O2 Uracil uracil  
894 C6H5OCH3 Anisole anisole  
895 C5H9NO2 Proline proline  
896 C6H12O2 Methyl pivalate c598981  
897 C6H12O2 Hexanoic acid hexa  
898 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
899 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
900 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
901 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
902 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
903 C2F6 hexafluoroethane c2f6  
904 IF7 Iodine heptafluoride if7  
905 C6H4F2 metadifluorobenzene mdfb  
906 C6H4F2 orthodifluorobenzene odfb  
907 C6H4Cl2 1,3-dichlorobenzene dcb13  
908 C6H4Cl2 1,4-dichlorobenzene dcb14  
909 C9H8 Indene indene  
910 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
911 C9H12 n-propyl benzene prbz  
912 C9H20 Nonane nonane  
913 C(CN)4 tetracyanomethane c5n4  
914 C5H4N4 purine purine  
915 C8H7N Indole indole  
916 C3H3N3O3 cyanuric acid cyanuric  
917 C6H5NO2 Nitrobenzene c6h5no2  
918 C6H5COOH benzoic acid benzo  
919 CH3COC6H5 acetophenone acph  
920 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
921 C6H3F3 Benzene trifluoride 123 bzf3a  
922 C10H16 adamantane adamantane  
923 C6N4 Tetracyanoethylene tcne  
924 C10H22 Decane decane  
925 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
926 C3F8 perfluoropropane c3f8  
927 Fe(CO)5 Iron pentacarbonyl ipc  
928 Fe(C5H5)2 ferrocene fecp2  
929 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
930 C12H8 Acenaphthylene acenaph  
931 C12H8 biphenylene biph  
932 C12H10 biphenyl biphenyl  
933 C12H10 Heptalene heptalene  
934 C6H12O6 Inositol inositol  
935 C6F6 hexafluorobenzene c6f6  
936 S2F10 disulphur decafluoride s2f10  
937 C13H10 Fluorene fluorene  
938 C14H10 Anthracene anth  
939 C14H10 Phenanthrene phenanthrene  
940 C12H10N2 azobenzene azobenzene  
941 C16H10 Pyrene pyrene  
942 C18H12 Tetracene tetracene  
943 C19H16 Triphenylmethane tpm  
944 C24H12 Coronene coronene  
945 C60 Buckminsterfullerene c60