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 MP2=FULL /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 H+ Hydrogen atom cation  Kh
4 D2 Deuterium diatomic 1ΣgD∞h
5 H2 Hydrogen diatomic 1ΣgD∞h
6 H2- hydrogen diatomic anion 2Σu+D∞h
7 H2+ Hydrogen cation 2Σg+D∞h
8 H3+ hydrogen trimer cation 1A1'D3h
9 He Helium atom 1SKh
10 He Helium atom   
11 He- Helium atom anion 2SKh
12 He+ Helium atom cation 2SKh
13 HeH+ Helium hydride cation 1ΣC∞v
14 He2+ helium diatomic cation 2ΣuD∞h
15 Li Lithium atom 2SKh
16 Li- Lithium atom anion 1SKh
17 Li+ Lithium atom cation 1SKh
18 Na Sodium atom 2SKh
19 Na- Sodium atom anion 1SKh
20 Na+ Sodium atom cation 1SKh
21 LiH Lithium Hydride 1ΣC∞v
22 LiH- lithium hydride anion 2ΣC∞v
23 LiH+ lithium hydride cation 2ΣC∞v
24 NaH sodium hydride 1ΣC∞v
25 NaH- sodium hydride anion 2ΣC∞v
26 NaH+ sodium hydride cation 2ΣC∞v
27 Be Beryllium atom 1SKh
28 Be- Beryllium atom anion 2PKh
29 Be+ Beryllium atom cation 2SKh
30 Mg Magnesium atom 1SKh
31 Mg- Magnesium atom anion 2PKh
32 Mg+ Magnesium atom cation 2SKh
33 Ca Calcium atom 1SKh
34 BeH beryllium monohydride 2ΣC∞v
35 BeH- berylium monohydride anion 1ΣC∞v
36 BeH+ beryllium monohydride cation 1ΣC∞v
37 MgH magnesium monohydride 2ΣC∞v
38 MgH- magnesium monohydride anion 1ΣC∞v
39 MgH+ magnesium monohydride cation 1ΣC∞v
40 CaH Calcium monohydride 2ΣC∞v
41 CaH+ Calcium monohydride cation 2ΣC∞v
42 TiH Titanium monohydride 4ΦC∞v
43 ZnH+ Zinc, protonated   
44 BeH2 beryllium dihydride 1ΣgD∞h
45 BeH2+ Beryllium dihydride cation 2ΣC∞v
46 BeH2+ Beryllium dihydride cation 2ΣuD∞h
47 BeH2+ Beryllium dihydride cation   
48 MgH2 magnesium dihydride 1ΣgD∞h
49 B Boron atom 2PKh
50 B Boron atom 4PKh
51 B- Boron atom anion 3PKh
52 B+ Boron atom cation 1SKh
53 Al Aluminum atom 2PKh
54 Al- Aluminum atom anion 3PKh
55 Al+ Aluminum atom cation 1SKh
56 Sc Scandium atom 2DKh
57 Sc+ Scandium cation 3DKh
58 Ga Gallium atom 2P 
59 Ga- Gallium atom anion 3POh
60 Ga+ Gallium atom cation 1S 
61 BH Boron monohydride 1ΣC∞v
62 BH Boron monohydride 3ΠC∞v
63 BH- boron monohydride anion 2ΠC∞v
64 BH- boron monohydride anion 4ΣC∞v
65 BH+ boron monohydride cation 2ΣC∞v
66 AlH aluminum monohydride 1ΣC∞v
67 AlH- aluminum monohydride anion 2ΠC∞v
68 AlH+ aluminum monohydride cation 2ΣC∞v
69 ScH Scandium monohydride 1ΣC∞v
70 ScH+ Scandium monohydride cation 2ΣC∞v
71 GaH Gallium monohydride 1ΣC∞v
72 GaH+ Gallium monohydride cation 2ΣC∞v
73 BH2 boron dihydride 2A1C2v
74 BH2- boron dihydride anion 3B1C2v
75 BH2- boron dihydride anion 1A1C2v
76 BH2+ Boron dihydride cation 1ΣgD∞h
77 AlH2 aluminum dihydride 2A1C2v
78 AlH2- aluminum dihydride anion 1A1C2v
79 AlH2+ aluminum dihydride cation 1ΣgD∞h
80 BH3 boron trihydride 1A1'D3h
81 BH3- boron trihydride anion 2A2"D3h
82 BH3+ boron trihydride cation 2E'D3h
83 BH3+ boron trihydride cation 2B2C2v
84 BH3+ boron trihydride cation  C2v
85 AlH3 aluminum trihydride 1A1'D3h
86 AlH3- aluminum trihydride anion 2A2"D3h
87 AlH3- aluminum trihydride anion  C3v
88 AlH3+ aluminum trihydride cation 2ED3h
89 AlH3+ aluminum trihydride cation 2A1C2v
90 ScH3 Scandium trihydride 1A1'D3h
91 ScH3 Scandium trihydride 1A1C3v
92 GaH3 Gallium trihydride 1A1'D3h
93 BH4 borohydride 2B2C2v
94 BH4- borohydride anion 1A1Td
95 AlH4- Aluminum tetrahydride anion 1A1Td
96 C Carbon atom 3P0Kh
97 C Carbon atom 3P1Kh
98 C- Carbon atom anion 4SKh
99 C- Carbon atom anion 2DKh
100 C+ Carbon atom cation 2PKh
101 Si Silicon atom 3PKh
102 Si Silicon atom 1SKh
103 Si- Silicon atom anion 4SKh
104 Si+ Silicon atom cation 2PKh
105 Ge Germanium atom 3PKh
106 Ge- Germanium anion 4SKh
107 Ge+ Germanium cation 2PKh
108 CH Methylidyne 2Π1/2C∞v
109 CH Methylidyne 4Σ-C∞v
110 CH- methylidyne anion 3ΣC∞v
111 CH+ Methylidyne cation 1ΣC∞v
112 SiH Silylidyne 2ΠC∞v
113 SiH- silicon monohydride anion 3ΣC∞v
114 SiH+ silicon monohydride cation 1ΣC∞v
115 GeH germylidene 2ΠC∞v
116 GeH+ Germaniun monohyrdide cation 1ΣC∞v
117 CH2 Methylene 3B1C2v
118 CH2 Methylene 3ΣGD∞h
119 CH2 Methylene 1A1C2v
120 CH2- methylene anion 2B1C2v
121 CH2+ methylene cation 2A1C2v
122 CH2+ methylene cation 2ΠD∞h
123 SiH2 silicon dihydride 1A1C2v
124 SiH2 silicon dihydride 3B1C2v
125 SiH2- silicon dihydride anion 2B1C2v
126 SiH2+ silicon dihydride cation 2A1C2v
127 GeH2 germylene 1A1C2v
128 GeH2- germylene anion 2B1C2v
129 CH3 Methyl radical 2A1D3h
130 CH3- methyl anion 1A1C3v
131 CH3+ methyl cation 1A1'D3h
132 SiH3 Silyl radical 2A1C3v
133 SiH3- Silyl anion 1A1C3v
134 SiH3+ Silyl cation 1A1'D3h
135 GeH3 Germyl radical 2A1C3v
136 GeH3+ germyl cation 1A1'D3h
137 CD4 methane-d4 1A1Td
138 CH2D2 methane-d2 1A1C2v
139 CH3D methane-d 1A1C3v
140 CH4 Methane 1A1Td
141 CH4- Methane anion 2A1Td
142 CH4- Methane anion 2A1C3v
143 CH4+ Methane cation 2B1C2v
144 CH4+ Methane cation 2T2Td
145 CH4+ Methane cation 2B2D2d
146 CHD3 methane-d3 1A1C3v
147 SiH2D2 silane-d2   
148 SiH4 Silane 1A1Td
149 GeH4 Germane 1A1Td
150 SiH5+ Silane, protonated   
151 N Nitrogen atom 4SKh
152 N- Nitrogen atom anion 3SKh
153 N+ Nitrogen atom cation 3PKh
154 P Phosphorus atom 4SKh
155 P- Phosphorus atom anion 3PKh
156 P+ Phosphorus atom cation 3PKh
157 V Vanadium atom 4FKh
158 V+ Vanadium atom cation 5DKh
159 As Arsenic atomic 4SKh
160 As- Arsenic anion 3PKh
161 As+ Arsenic cation 3PKh
162 NH Imidogen 3Σ-C∞v
163 NH Imidogen 1Σ+C∞v
164 NH- Imidogen anion 2ΠC∞v
165 NH+ imidogen cation 2ΠC∞v
166 PH phosphorus monohydride 3Σ-C∞v
167 PH phosphorus monohydride 1ΔC∞v
168 PH- phosphorus monohydride anion 2ΠC∞v
169 PH+ phosphorus monohydride cation 2ΠC∞v
170 AsH Arsenic monohydride 3ΣC∞v
171 AsH Arsenic monohydride 1ΣC∞v
172 AsH+ Arsenic monohydride cation 2ΠC∞v
173 ND2 Amidogen-d2 2B1C2v
174 NH2 Amino radical 2B1C2v
175 NH2- amino anion 1A1C2v
176 NH2+ Amino cation 3B1C2v
177 NH2+ Amino cation 1A1C2v
178 PH2 Phosphino radical 2B1C2v
179 PH2- Phosphino anion 1A1C2v
180 PH2+ Phosphino cation 1A1C2v
181 AsH2 Arsenic dihydride 2A1C2v
182 AsH2+ Arsenic dihydride cation 1A1C2v
183 ND3 Ammonia-d3 1A1C3v
184 NH3 Ammonia 1A1C3v
185 NH3- Ammonia anion 2A1C3v
186 NH3+ ammonia cation 2A2"D3h
187 PH3 Phosphine 1A1C3v
188 PH3+ Phosphine cation 2A1C3v
189 AsH3 Arsine 1A1C3v
190 AsH3+ Arsine cation 2A1C3v
191 AsH4+ Arsonium   
192 NH4 Ammonium radical   
193 NH4+ ammonium cation 1A1Td
194 PH4 Phosphoranyl radical   
195 PH4+ phosphonium cation   
196 O Oxygen atom 3SKh
197 O- Oxygen atom anion 2PKh
198 O+ Oxygen atom cation 4SKh
199 S Sulfur atom 3PKh
200 S Sulfur atom   
201 S- Sulfur atom anion 2PKh
202 S+ Sulfur atom cation 4SKh
203 Se Selenium atom 3PKh
204 Se- Selenium atom anion 2PKh
205 Se+ Selenium atom cation 4SKh
206 DO Hydroxyl-d 2ΠC∞v
207 OH Hydroxyl radical 2ΠC∞v
208 OH- hydroxide anion 1ΣC∞v
209 OH+ hydoxyl cation 3ΣC∞v
210 OH+ hydoxyl cation 1ΣC∞v
211 DS Mercapto-d 2ΠC∞v
212 HS Mercapto radical 2ΠC∞v
213 HS- mercapto anion 1ΣC∞v
214 HS+ sulfur monohydride cation 3ΣC∞v
215 CrH Chromium hydride 6ΣC∞v
216 CrH+ Chromium hydride cation 5ΣC∞v
217 HSe Selenium monohydride 2ΠC∞v
218 HSe- selenium monohydride anion 1ΣC∞v
219 HSe+ selenium monohydride cation 3ΣC∞v
220 HSe+ selenium monohydride cation 1ΣC∞v
221 D2O Deuterium oxide 1A1C2v
222 H2O Water 1A1C2v
223 H2O- water anion 2A1C2v
224 H2O- water anion 2A'Cs
225 H2O+ water cation 2B1C2v
226 HDO Water-d1 1A1C2v
227 D2S Hydrogen sulfide-d2 1A1C2v
228 H2S Hydrogen sulfide 1A1C2v
229 H2S- Hydrogen sulfide anion 2A'Cs
230 H2S+ Hydrogen sulfide cation 2B1C2v
231 H2Se Hydrogen selenide 1A1C2v
232 H2Se+ Hydrogen selenide cation 2B1C2v
233 H3O+ hydronium cation 1A1C3v
234 H3S+ Sulfonium cation 1A1C3v
235 H3Se+ Hydrogen Selenide, protonated 1A1C3v
236 F Fluorine atom 2PKh
237 F- Fluorine atom anion 1SKh
238 F+ Fluorine atom cation 3SKh
239 F+ Fluorine atom cation 1DKh
240 Cl Chlorine atom 2PKh
241 Cl- Chlorine atom anion 1SKh
242 Cl+ Chlorine atom cation 3PKh
243 Cl+ Chlorine atom cation 1DKh
244 Br Bromine atom 2PKh
245 Br- Bromine atom anion 1SKh
246 Br+ Bromine atom cation 3PKh
247 DF Hydrofluoric acid-d 1ΣC∞v
248 HF Hydrogen fluoride 1ΣC∞v
249 HF- hydrogen fluoride anion 2ΣC∞v
250 HF+ hydrogen fluoride cation 2ΠC∞v
251 DCl Hydrochloric acid-d 1ΣC∞v
252 HCl Hydrogen chloride 1ΣC∞v
253 HCl- hydrogen chloride anion 2ΣC∞v
254 HCl+ hydrogen chloride cation 2ΠC∞v
255 HBr hydrogen bromide 1ΣC∞v
256 HBr- hydrogen bromide anion 2ΣC∞v
257 HBr+ hydrogen bromide cation 2ΠC∞v
258 H2F+ dihydrogen fluoride cation 1A1C2v
259 H2Cl+ dihydrogen monochloride cation 1A1C2v
260 H2Br+ protonated hydrogen bromide 2A1C2v
261 Ne Neon atom 1SKh
262 Ne Neon atom   
263 Ne- Neon atom anion 2SKh
264 Ne+ Neon atom cation 2PKh
265 Ar Argon atom 1SKh
266 Ar- Argon atom anion 2SKh
267 Ar+ Argon atom cation 2PKh
268 Kr Krypton atom 1SKh
269 Kr+ Krypton cation 2PKh
270 HeLi+ Helium Lithium cation   
271 NeH neon hydrogen 2ΣC∞v
272 NeH+ neon hydrogen cation 1ΣC∞v
273 ArH+ Argon hydride cation 1ΣC∞v
274 KrH+ Protonated Krypton 1ΣC∞v
275 H2Ar H2 Ar dimer 1ΣC∞v
276 Li2 Lithium diatomic 1ΣgD∞v
277 Li2- lithium diatomic anion 2ΣuD∞h
278 Li2+ lithium diatomic cation 2ΣgD∞h
279 NaLi lithium sodium 1ΣC∞v
280 NaLi- lithium sodium anion 2ΣC∞v
281 NaLi+ lithium sodium cation 2ΣC∞v
282 Na2 Sodium diatomic 1ΣgD∞h
283 Na2- sodium diatomic anion 2ΣuD∞h
284 Na2+ sodium diatomic cation 2ΣgD∞h
285 LiBe Lithium Beryllium 2ΣC∞v
286 LiMg Lithium magnesium 2ΣC∞v
287 NaBe Sodium Beryllium 2ΣC∞v
288 NaMg Sodium Magnesium 2ΣC∞v
289 Be2 Beryllium diatomic 1ΣgD∞h
290 Be2 Beryllium diatomic 3ΠgD∞h
291 Be2- Beryllium diatomic anion 2ΠuD∞h
292 Be2+ Beryllium diatomic cation 2ΣuD∞h
293 BeMg Beryllium Magnesium 1ΣC∞v
294 Mg2 Magnesium diatomic 1ΣgD∞h
295 Mg2- magnesium diatomic anion 2ΠUD∞h
296 Mg2+ magnesium diatomic cation 2ΣuD∞h
297 Ca2 Calcium diatomic 1ΣGD∞h
298 LiB Lithium boride 3ΠC∞v
299 LiAl Lithium Aluminum   
300 NaAl Sodium aluminum 1ΣC∞v
301 BeB Beryllium monoboride 2ΠC∞v
302 B2 Boron diatomic 3ΣgD∞h
303 B2 Boron diatomic 1ΣgD∞h
304 B2 Boron diatomic 5ΣuD∞h
305 B2- Boron diatomic anion 4ΣgD∞h
306 B2+ Boron diatomic cation 2ΠD∞h
307 BAl Boron Aluminum 3ΣC∞v
308 Al2 Aluminum diatomic 3ΣgD∞h
309 Al2 Aluminum diatomic 1ΣgD∞h
310 Al2- aluminum diatomic anion 4ΣgD∞h
311 Al2+ aluminum diatomic cation 2ΣgD∞h
312 BGa Boron Gallium 3ΣC∞v
313 AlGa Aluminum Gallium 3ΣC∞v
314 AlGa Aluminum Gallium 1ΣC∞v
315 Ga2 Gallium diatomic 3Piu 
316 HBBH Diborane(2) 3ΣGD∞h
317 LiBH4 Lithium borohydride 1A1C3v
318 B2H4 Diborane(4) D2d 1A1D2d
319 HBHHBH Diborane(4) C2V 1A1C2v
320 B2H6 Diborane 1AgD2h
321 B2H6+ Diborane cation   
322 Al2H6 dialane 1AGD2h
323 Ga2H6 digallane 1AGD2h
324 LiC Lithium Carbide 4ΣC∞v
325 BeC Beryllium Carbide 3Σ-C∞v
326 BeC Beryllium Carbide   
327 CaC Calcium monocarbide   
328 BC boron monocarbide 4Σ-C∞v
329 BC boron monocarbide 2ΠC∞v
330 BC- boron monocarbide anion 3ΠuC∞v
331 BC- boron monocarbide anion 1Σg+C∞v
332 BC+ boron monocarbide cation 3ΣC∞v
333 BC+ boron monocarbide cation 1ΣC∞v
334 AlC Aluminum carbide 4ΣC∞v
335 BSi Boron silicide 4ΣC∞v
336 BSi Boron silicide 2ΣC∞v
337 C2 Carbon diatomic 1Σg+D∞h
338 C2 Carbon diatomic 3ΠuD∞h
339 C2- carbon diatomic anion 2ΣgD∞h
340 C2+ carbon diatomic cation 4ΣgD∞h
341 C2+ carbon diatomic cation 2ΠD∞h
342 SiC silicon monocarbide 3ΣC∞v
343 SiC silicon monocarbide 1ΣC∞v
344 SiC- silicon monocarbide anion 2ΣgC∞v
345 SiC+ silicon monocarbide cation 2ΠC∞v
346 Si2 Silicon diatomic 3ΣgD∞h
347 Si2 Silicon diatomic 1ΣgD∞h
348 Si2- silcon diatomic anion 2ΣgD∞h
349 Si2+ silcon diatomic cation 2ΠD∞h
350 GeC Germanium monocarbide 1ΣC∞v
351 GeC Germanium monocarbide   
352 SiGe Silicon Germanium   
353 Ge2 Germanium diatomic 3ΣgD∞h
354 C2H Ethynyl radical 2ΣC∞v
355 C2H- Ethynyl anion 1ΣC∞v
356 C2H+ Ethynyl cation 3ΠC∞v
357 C2H+ Ethynyl cation 1ΣC∞v
358 C2H2 Acetylene 1ΣgD∞h
359 C2H2+ acetylene cation 2ΠuD∞h
360 C2H2+ acetylene cation   
361 CCH2 vinylidene 1A1C2v
362 CCH2 vinylidene 3B2C2v
363 H2CC- vinylidene anion   
364 HCCH- acetylene anion   
365 HCCH- acetylene anion   
366 Si2H2 disilyne   
367 Si2H2 disilyne   
368 Si2H2 disilyne   
369 Si2H2 disilyne   
370 CH3Li methyl lithium 1A1C3v
371 CH2BH methyleneborane 1A1C2v
372 C2H3 vinyl 2A'Cs
373 C2H3- vinyl anion 1A'Cs
374 C2H3+ vinyl cation 1A1C2V bridging H
375 C2H3+ vinyl cation 1A1C2V HCCH2
376 C2H4 Ethylene 1AgD2h
377 C2H4- Ethylene anion 2B2gD2h
378 C2H4- Ethylene anion 2AgC2h
379 C2H4+ Ethylene cation 2B3uD2h
380 C2H4+ Ethylene cation 2B3D2
381 CH3CH methylmethylene 3A"Cs
382 CH2SiH2 silaethylene 1A1C2v
383 Si2H4 Disilene   
384 Si2H4 Disilene   
385 Si2H4 Disilene   
386 CH3BH2 methylborane 1A'Cs
387 C2H5 Ethyl radical 2A'Cs
388 C2H5- Ethyl anion 1A'Cs
389 C2H5+ Ethyl cation 1A1C2v
390 C2H6 Ethane 1A1gD3d
391 C2H6 Ethane 1A1'D3h
392 C2H6+ ethane cation 2BgC2h
393 C2H6+ ethane cation 2AgCi
394 CH3SiH3 methyl silane 1A1C3
395 Si2H6 disilane 1EuD3d
396 GeH3CH3 methyl germane 1A1C3v
397 C2H7+ Ethane, protonated 1AC2
398 LiN Lithium Nitride 3ΣC∞v
399 LiN Lithium Nitride 1ΣC∞v
400 LiN+ Lithium Nitride cation 4ΣC∞v
401 LiP Lithium monophosphide   
402 LiP Lithium monophosphide   
403 BeN Beryllium mononitride 4ΣC∞v
404 BeN Beryllium mononitride 2ΠC∞v
405 BeN- Beryllium mononitride anion 1ΣC∞v
406 BeN+ Beryllium mononitride cation 3ΣC∞v
407 BeN+ Beryllium mononitride cation 1ΣC∞v
408 MgN Magnesium Nitride   
409 MgN Magnesium Nitride   
410 BN- boron nitride anion 2ΣC∞v
411 AlN- aluminum mononitride anion 2ΣC∞v
412 AlN+ aluminum mononitride cation 2ΠC∞v
413 BP Boron monophosphide 3ΠC∞v
414 BP Boron monophosphide 1ΣC∞v
415 AlP Aluminum monophosphide 3ΣC∞v
416 AlP Aluminum monophosphide 3ΠC∞v
417 AlP Aluminum monophosphide 1ΣC∞v
418 GaN Gallium mononitride 3ΠC∞v
419 GaN Gallium mononitride 1ΣC∞v
420 GaP Gallium monophosphide 3ΣC∞v
421 GaP Gallium monophosphide 1ΣC∞v
422 GaAs Gallium arsenide 3Π 
423 GaAs Gallium arsenide 1Σ 
424 BN boron nitride 3ΠC∞v
425 BN boron nitride 1ΣC∞v
426 BN+ boron nitride cation 2ΠC∞v
427 AlN Aluminum nitride 3ΠiC∞v
428 AlN Aluminum nitride 1ΣC∞v
429 CN Cyano radical 2ΣC∞v
430 CN- cyanide anion 1ΣC∞v
431 CN+ Cyano cation 1ΣC∞v
432 CP Carbon monophosphide 2ΣC∞v
433 CP- carbon monophosphide anion 1ΣC∞v
434 CP+ carbon monophosphide cation 3ΣC∞v
435 CP+ carbon monophosphide cation 1ΣC∞v
436 SiN Silicon nitride 2ΣC∞v
437 SiN- silicon mononitride anion 1ΣC∞v
438 SiN+ silicon mononitride cation 3ΠC∞v
439 SiP Silicon monophosphide 2ΠC∞v
440 SiP- Silicon monophosphide anion 1ΣC∞v
441 SiP+ Silicon monophosphide cation 3ΣC∞v
442 SiP+ Silicon monophosphide cation 1ΣC∞v
443 N2 Nitrogen diatomic 1ΣgD∞h
444 N2 Nitrogen diatomic   
445 N2- nitrogen diatomic anion 2ΠgD∞h
446 N2+ diatomic nitrogen cation 2ΣgD∞h
447 PN Phosphorus mononitride 1ΣC∞v
448 PN- phosphorus nitride anion 2ΠC∞v
449 PN+ phosphorus nitride cation 2ΠC∞v
450 P2 Phosphorus diatomic 1ΣgD∞h
451 P2- phosphorus diatomic anion 2ΠgD∞h
452 P2+ phosphorus diatomic cation 2ΠUD∞h
453 AsN Arsenic mononitride 1ΣC∞v
454 AsP Arsenic monophosphide 1ΣC∞v
455 As2 Arsenic diatomic 1ΣgD∞h
456 HNB hydrogen nitrogen boron 2ΣC∞v
457 HNC hydrogen isocyanide 1ΣC∞v
458 HCN Hydrogen cyanide 1ΣC∞v
459 HCN- Hydrogen cyanide anion 2A'Cs
460 HCN+ hydrogen cyanide cation 2ΠC∞v
461 HNC+ hydrogen isocyanide cation   
462 HCP Phosphaethyne 1ΣC∞v
463 HCP+ Phosphaethyne cation   
464 NNH Dinitrogen monohydride 2A'Cs
465 NNH+ Dinitrogen monohydride cation 1ΣC∞v
466 HPO Hydrogen phosphorus oxide 1A'Cs
467 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
468 LiNH2 lithium amide   
469 HBNH Boranimine 1ΣC∞v
470 CNH2 Aminomethylidyne radical 2B2C2v
471 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
472 H2CN Dihydrogen cyanide radical 2B2C2v
473 H2CN+ hydrocyanonium cation 1A1C2v
474 HCNH methyleneazane 2A'CS cis
475 HCNH methyleneazane 2A'CS trans
476 HCNH+ N-protonated HCN 1ΣC∞v
477 H2NN Isodiazene   
478 N2H2 (E)-diazene 1AgC2h
479 N2H2 (Z)-Diazene 1A1C2v
480 N2H2+ trans-diazene cation 2AGC2h
481 CH2NH Methanimine 1A'Cs
482 CH2NH+ Methanimine cation   
483 CHNH2 aminomethylene   
484 CHNH2+ Aminocarbene cation   
485 CH2PH Phosphaethene 1A'Cs
486 BH2NH2 Boranamine   
487 CH2NH2+ methyleneamine cation 1A1C2v
488 N2H4 Hydrazine 1AC2
489 N2H4+ hydrazine cation 2AGC2h
490 P2H4 Diphosphine 1AC2
491 CH3NH2 methyl amine 1A'Cs
492 CH3NH2+ methyl amine cation 2A'Cs
493 CH3PH2 Methyl phosphine 1A'Cs
494 SiH3NH2 Silane, amino   
495 N2H5+ protonated hydrazine 1A'Cs
496 BH3PH3 borane phosphine   
497 BH3NH3 borane ammonia 1A1C3v
498 CH3NH3 methyl ammonium radical 2A1C3v
499 CH3NH3+ protonated methylamine 1A1C3v
500 CH3PH3+ methyl phosphine, protonated 1A1C3v
501 NH3NH3 Ammonia Dimer 1AgC2h
502 NH3NH3 Ammonia Dimer 1A'Cs
503 N2H7+ ammonia ammonium dimer   
504 LiO lithium oxide 2ΣC∞v
505 LiO- lithium oxide anion 1ΣC∞v
506 LiO- lithium oxide anion 3ΣC∞v
507 LiO+ lithium oxide cation 3ΣC∞v
508 LiO+ lithium oxide cation 1ΣC∞v
509 LiS Lithium monosulfide 2ΠC∞v
510 LiS+ Lithium sulfide cation 3ΣC∞v
511 NaO sodium monoxide 2ΣC∞v
512 NaO- sodium oxide anion 1ΣC∞v
513 NaO+ sodium oxide cation 3ΣC∞v
514 NaS Sodium sulfide 2ΠC∞v
515 LiSe Lithium monoselenide   
516 BeO beryllium oxide 1ΣC∞v
517 BeO- Beryllium monoxide anion 2ΣC∞v
518 BeO+ Beryllium monoxide cation 2ΠC∞v
519 MgO magnesium oxide 1Σ+C∞v
520 MgO- magnesium oxide anion 2ΣC∞v
521 MgO+ magnesium oxide cation 2ΠC∞v
522 CaO Calcium monoxide 1ΣC∞v
523 MgS- magnesium sulfide anion 2ΣC∞v
524 MgS+ magnesium sulfide cation 2ΠC∞v
525 CaS Calcium sulfide 1ΣC∞v
526 ZnS Zinc sulfide 1Σ+C∞v
527 BeS- Beryllium monosulfide anion 2ΣC∞v
528 BeS+ Beryllium monosulfide cation 2ΠC∞v
529 BO boron monoxide 2ΣC∞v
530 BO- boron monoxide anion 1ΣC∞v
531 AlO Aluminum monoxide 2ΣC∞v
532 AlO- Aluminum monoxide anion 1ΣC∞v
533 AlO+ aluminum monoxide cation 1ΣC∞v
534 BS boron sulfide 2ΣC∞v
535 BS- boron monosulfide anion 1ΣC∞v
536 BS+ boron monosulfide cation 1ΣC∞v
537 AlS Aluminum sulfide 2ΣC∞v
538 AlS- aluminum monosulfide anion 1ΣC∞v
539 AlS+ aluminum monosulfide cation 1ΣC∞v
540 ScO Scandium monoxide 2ΣC∞v
541 GaO Gallium monoxide 2ΣC∞v
542 GaS Gallium monosulfide   
543 BO+ boron monoxide cation 1ΣC∞v
544 CO Carbon monoxide 1ΣC∞v
545 CO Carbon monoxide 3ΠC∞v
546 CO- carbon monoxide anion 2ΠC∞v
547 CO+ carbon monoxide cation 2ΣC∞v
548 CS carbon monosulfide 1ΣC∞v
549 CS- carbon monosulfide anion 2ΠC∞v
550 CS+ carbon monosulfide cation 2ΣC∞v
551 SiO Silicon monoxide 1ΣC∞v
552 SiO- silicon monoxide anion 2ΠC∞v
553 SiO+ silicon monoxide cation 2ΣC∞v
554 SiS silicon monosulfide 1ΣC∞v
555 SiS- silicon monosulfide anion 2ΠC∞v
556 SiS+ silicon monosulfide cation 2ΣC∞v
557 TiO Titanium monoxide 3ΔC∞v
558 CSe Carbon monoselenide 1ΣC∞v
559 CSe- Carbon monoselenide anion 2ΠC∞v
560 CSe+ Carbon monoselenide cation 2ΣC∞v
561 GeO Germanium monoxide 1ΣC∞v
562 GeO+ Germanium monoxide cation 2ΣC∞v
563 GeS Germanium monosulfide 1ΣC∞v
564 SiSe Silicon Monoselenide   
565 SiSe+ Silicon Monoselenide cation   
566 GeSe Germanium monoselenide   
567 NO Nitric oxide 2ΠC∞v
568 NO- nitric oxide anion 3ΣC∞v
569 NO- nitric oxide anion 1ΔC∞v
570 NO+ nitric oxide cation 1ΣC∞v
571 NS Mononitrogen monosulfide 2ΠC∞v
572 NS- nitrogen sulfide anion 3ΣC∞v
573 NS- nitrogen sulfide anion 1ΣC∞v
574 NS+ nitrogen sulfide cation 1ΣC∞v
575 PO Phosphorus monoxide 2ΠC∞v
576 PO- phosphorus monoxide anion 3ΣC∞v
577 PO+ phosphorus monoxide cation 1ΣC∞v
578 PS phosphorus sulfide 2ΣC∞v
579 PS- phosphorus monosulfide anion 3ΣC∞v
580 PS- phosphorus monosulfide anion 1ΣC∞v
581 PS+ phosphorus monosulfide cation 1ΣC∞v
582 VO Vanadium monoxide 4Σ- 
583 AsO Arsenic monoxide 2ΠC∞v
584 NSe Nitrogen monoselenide 2ΠC∞v
585 AsS Arsenic monosulfide 2ΠC∞v
586 PSe Phosphorus monoselenide 2ΠC∞v
587 AsSe Arsenic monoselenide 2ΠC∞v
588 O2 Oxygen diatomic 3ΣgD∞h
589 O2 Oxygen diatomic 1ΔgD∞h
590 O2- oxygen diatomic anion 2ΠD∞h
591 O2-- dioxygen dianion   
592 O2+ diatomic oxygen cation 2ΠgD∞h
593 SO Sulfur monoxide 3ΣC∞v
594 SO Sulfur monoxide 1ΣC∞v
595 SO- sulfur monoxide anion 2ΠC∞v
596 SO+ sulfur monoxide cation 2ΠC∞v
597 S2 Sulfur diatomic 3ΣgD∞h
598 S2 Sulfur diatomic 1ΣD∞h
599 S2- sulfur diatomic anion 2ΠD∞h
600 S2+ sulfur diatomic cation 2ΠD∞h
601 SeO Selenium monoxide 3ΣC∞v
602 SeO Selenium monoxide 1?C∞v
603 SeO- selenium monoxide anion 2ΠC∞v
604 SeO+ selenium monoxide cation 2ΠC∞v
605 SeS Selenium monosulfide 3ΣC∞v
606 SeS- selenium monosulfide anion 2ΠC∞v
607 SeS+ selenium monosulfide cation 2ΠC∞v
608 Se2 Selenium diatomic 3ΣgD∞h
609 Se2 Selenium diatomic 1Σg+D∞h
610 Se2- selenium diatomic anion 2ΠD∞h
611 Se2+ selenium diatomic cation 2ΠgD∞h
612 LiOH lithium hydroxide 1ΣC∞v
613 BeOH beryllium monohydroxide 2A'Cs
614 BeOH beryllium monohydroxide 2ΣC∞v
615 HBO Boron hydride oxide 1ΣC∞v
616 HBS hydrogen boron sulfide 1ΣC∞v
617 COH Hydroxymethylidyne   
618 COH+ Carbon Monoxide, protonated 1ΣC∞v
619 HCO Formyl radical 2A'Cs
620 HCO- formyl anion 1A'Cs
621 HCO+ Formyl cation 1ΣC∞v
622 HCS Thioformyl radical 2A'Cs
623 HCS- Thioformyl anion 1A'Cs
624 HCS+ Thioformyl cation 1ΣC∞v
625 HNO Nitrosyl hydride 1A'Cs
626 HNO- Nitrosyl hydride anion 2A"Cs
627 HNO+ Nitrosyl hydride cation 2A'Cs
628 NOH Hydroxyimidogen 3A"Cs
629 NOH+ O-protonated nitric oxide 2A'Cs
630 HNS Sulfur imide 1A'Cs
631 HNS- Sulfur imide anion 2ACs
632 HO2 Hydroperoxy radical 2A"Cs
633 HO2- Hydroperoxy anion 1A'Cs
634 HO2+ Hydroperoxy cation 3A"Cs
635 HO2+ Hydroperoxy cation 1A'Cs
636 HSO+ Sulfur Monoxide, S-protonated   
637 SOH Sulfur Hydroxide   
638 SOH+ Sulfur Monoxide, protonated   
639 HS2 Thiosulfeno radical 2A"Cs
640 H2CO Formaldehyde 1A1C2v
641 H2CO- formaldehyde anion 2A'Cs
642 H2CO- formaldehyde anion   
643 H2CO+ formaldehyde cation 2B2C2v
644 HOCH hydroxycarbene 1A'CS trans
645 HOCH hydroxycarbene 1A'CS cis
646 H2CS Thioformaldehyde 1A1C2v
647 H2CS- thioformaldehyde anion   
648 H2CS- thioformaldehyde anion   
649 H2CS+ thioformaldehyde cation 2B2C2v
650 H2CSe Selenoformaldehyde   
651 H2NO nitroxide 2B1C2v
652 H2NO nitroxide 2A'Cs
653 H2O2 Hydrogen peroxide 1AC2
654 H2O2 Hydrogen peroxide 1AgC2h
655 H2O2+ Hydrogen peroxide cation 2BgC2h
656 H2O2+ Hydrogen peroxide cation 2A1C2v
657 H2OO water oxide   
658 HOSH hydrogen thioperoxide   
659 H2S2 Disulfane 1AC2
660 H2S2+ hydrogen disulfide cation 2BgC2h
661 H2Se2 hydrogen diselenide   
662 CH2OH Hydroxymethyl radical 2AC1
663 CH2OH+ hydroxymethyl cation 1A'Cs
664 CH3O Methoxy radical 2A'C1
665 CH3O- methoxy anion 1A1C3v
666 CH3O+ Methoxy cation 3A1C3v
667 CH3S thiomethoxy 2A'C3v
668 H2CSH+ Thioformaldehyde, protonated 1A'Cs
669 NH2OH hydroxylamine 1A'Cs
670 NH2OH+ Hydroxylamine cation   
671 NH3O Ammonia Oxide 1A1C3v
672 H2POH Phosphinous acid 1A1'CS trans
673 H2POH Phosphinous acid 1A1'CS cis
674 H3PO Phosphine oxide 1A1C3v
675 NH2SH Thiohydroxylamine   
676 NH2SH Thiohydroxylamine   
677 NH3S sulfidoazane   
678 H3O2+ hydrogen peroxide, protonated 1A'Cs
679 CH3OH Methyl alcohol 1A'Cs
680 CH3OH- Methyl alcohol anion 2A'Cs
681 CH3OH- Methyl alcohol anion 2A'CS eclipsed
682 CH3OH+ Methyl alcohol cation 2A"Cs
683 CH3OH+ Methyl alcohol cation 2AC1
684 CH3SH Methanethiol 1A'Cs
685 CH3SH+ Methanethiol cation 2A"Cs
686 SiH3OH silanol   
687 CH3SeH Methane selenol 1A'Cs
688 NH2OH2+ protonated hydroxylamine   
689 NH3OH+ N-protonated hydroxylamine   
690 H2OH2O water dimer 1A'Cs
691 CH3OH2+ Methanol, protonated 1A'Cs
692 CH3SH2+ protonated methylsulfide 1A'Cs
693 H5O2+ Dihydroxonium ion 1AC2
694 LiF lithium fluoride 1ΣC∞v
695 LiCl lithium chloride 1ΣC∞v
696 LiCl- lithium chloride anion 2ΣC∞v
697 LiCl+ lithium chloride cation 2ΠC∞v
698 NaF sodium fluoride 1ΣC∞v
699 NaF- sodium fluoride anion 2ΣC∞v
700 NaF+ sodium fluoride cation 2ΣC∞v
701 NaCl Sodium Chloride 1ΣC∞v
702 NaCl- sodium chloride anion 2ΣC∞v
703 NaCl+ sodium chloride cation 2ΠC∞v
704 LiBr Lithium Bromide 1ΣC∞v
705 LiBr- lithium bromide anion 2ΣC∞v
706 LiBr+ lithium bromide cation 2ΠC∞v
707 NaBr- sodium bromide anion 2ΣC∞v
708 NaBr+ sodium bromide cation 2ΠC∞v
709 LiF- lithium fluoride anion 2ΣC∞v
710 LiF+ lithium fluoride cation 2ΠC∞v
711 BeF- Beryllium monofluoride anion 1ΣC∞v
712 BeF+ Beryllium monofluoride cation 1ΣC∞v
713 MgF- magnesium fluoride anion 1ΣC∞v
714 MgF+ magnesium fluoride cation 1ΣC∞v
715 MgCl- magnesium monochloride anion 1ΣC∞v
716 MgCl+ magnesium monochloride cation 1ΣC∞v
717 TiCl Titanium Monochloride 4ΣC∞v
718 ZnF Zinc monofluoride 2ΣC∞v
719 CaBr Calcium monobromide   
720 BeCl- beryllium monochloride anion 1ΣC∞v
721 BeCl+ beryllium monochloride cation 1ΣC∞v
722 BF Boron monofluoride 1ΣC∞v
723 BF- Boron monofluoride anion 2ΠC∞v
724 BF+ Boron monofluoride cation 2ΣC∞v
725 AlF Aluminum monofluoride 1Σ+C∞v
726 AlF- Aluminum monofluoride anion 2ΠC∞v
727 AlF+ Aluminum monofluoride cation 2ΣC∞v
728 BCl boron monochloride 1ΣC∞v
729 BCl- boron monochloride anion 2ΠC∞v
730 BCl+ boron monochloride cation 2ΣC∞v
731 AlCl Aluminum monochloride 1ΣC∞v
732 AlCl- aluminum monochloride anion 2ΠC∞v
733 AlCl+ aluminum monochloride cation 2ΣC∞v
734 ScF Scandium monofluoride 1ΣC∞v
735 BBr Boron monobromide 1ΣC∞v
736 GaF Gallium monofluoride 1ΣC∞v
737 GaF+ Gallium monofluoride cation 2ΣC∞v
738 AlBr Aluminum monobromide   
739 GaCl Gallium monochloride 1ΣGC∞v
740 GaCl+ Gallium monochloride cation 2ΣC∞v
741 GaBr Gallium monobromide   
742 CF Fluoromethylidyne 2ΠC∞v
743 CF- carbon monofluoride anion 3ΣC∞v
744 CF- carbon monofluoride anion 1ΣC∞v
745 CF+ carbon monofluoride cation 1ΣC∞v
746 CCl carbon monochloride 2ΠC∞v
747 CCl- carbon monochloride anion 3ΣC∞v
748 CCl+ carbon monochloride cation 1ΣC∞v
749 SiF silicon monofluoride 2ΠC∞v
750 SiF- silicon monofluoride anion 3ΣC∞v
751 SiF+ silicon monofluoride cation 1ΣC∞v
752 SiCl Clorosilylidyne 2ΠC∞v
753 SiCl- silicon monochloride anion 3ΣC∞v
754 SiCl+ silicon monochloride cation 1ΣC∞v
755 CBr Carbon monobromide 2ΠC∞v
756 GeF Germanium monofluoride 2ΠC∞v
757 GeF+ Germanium monofluoride cation 1ΣC∞v
758 GeCl Germanium monochloride 2ΠC∞v
759 GeCl+ Germanium monochloride cation   
760 SiBr Silicon monobromide 2ΠC∞v
761 SiBr+ Silicon monobromide cation   
762 NF nitrogen fluoride 3ΣC∞v
763 NF nitrogen fluoride 1ΣC∞v
764 NF- nitrogen monofluorine anion 2ΠC∞v
765 NF+ nitrogen monofluoirde cation 2ΠC∞v
766 NCl nitrogen monochloride 3ΣC∞v
767 NCl nitrogen monochloride 1ΣC∞v
768 NCl- nitrogen monochloride anion 2ΠC∞v
769 NCl+ nitrogen monochloride cation 2ΠC∞v
770 PF phosphorus monofluoride 3ΣC∞v
771 PF phosphorus monofluoride 1ΔC∞v
772 PF- phosphorus monofluoride anion 2ΠC∞v
773 PF+ phosphorus monofluoride cation 2ΠC∞v
774 PCl phosphorus chloride 3ΣC∞v
775 PCl phosphorus chloride 1ΣC∞v
776 PCl- phosphorus monochloride anion 2ΠC∞v
777 PCl+ phosphorus monochloride cation 2ΠC∞v
778 AsF Arsenic monofluoride 3ΣC∞v
779 AsF Arsenic monofluoride 1ΔC∞v
780 NBr nitrogen monobromide 3Σ-C∞v
781 AsCl Arsenic monochloride 3ΣC∞v
782 PBr Phosphorus monobromide   
783 FO Oxygen monofluoride 2ΠC∞v
784 FO- flourine oxide anion 1ΣC∞v
785 FO+ fluorine monoxide cation 3ΣC∞v
786 ClO Monochlorine monoxide 2ΠC∞v
787 ClO- chlorine monoxide anion 1ΣC∞v
788 ClO+ chlorine monoxide cation 3ΣC∞v
789 ClO+ chlorine monoxide cation 1ΣC∞v
790 SF Monosulfur monofluoride 2ΠC∞v
791 SF- sulfur monofluoride anion 1ΣC∞v
792 SF+ sulfur monofluoride cation 3ΣC∞v
793 SF+ sulfur monofluoride cation 1ΣC∞v
794 SCl sulfur monochloride 2ΠC∞v
795 SCl- sulfur monochloride anion 1ΣC∞v
796 SCl+ sulfur monochloride cation 3ΣgC∞v
797 SCl+ sulfur monochloride cation 1ΣC∞v
798 BrO Bromine monoxide 2ΠC∞v
799 BrO- Bromine monoxide anion 1ΣC∞v
800 BrO+ Bromine monoxide cation   
801 SeF Selenium monofluoride 2ΠC∞v
802 SBr Sulfur monobromide radical   
803 SBr+ Sulfur monobromide cation   
804 SeCl Selenium monochloride 2ΠC∞v
805 SeBr Selenium monobromide   
806 BrCl Bromine monochloride 1ΣC∞v
807 F2 Fluorine diatomic 1ΣgD∞h
808 F2- flourine diatomic anion 2ΣuD∞h
809 F2+ flourine diatomic cation 2ΠgD∞h
810 ClF Chlorine monofluoride 1Σ+C∞v
811 ClF+ clorine monofluoride cation 2ΠC∞v
812 Cl2 Chlorine diatomic 1ΣgD∞h
813 Cl2- chlorine diatomic anion 2ΣuD∞h
814 Cl2+ chlorine diatomic cation 2ΠgD∞h
815 BrF Bromine monofluoride 1ΣC∞v
816 BrF- bromine fluoride anion 2ΣC∞v
817 BrF+ bromine fluoride cation 2ΠC∞v
818 BrCl- bromine chloride anion 2ΣC∞v
819 BrCl+ bromine chloride cation 2ΠC∞v
820 Br2 Bromine diatomic 1ΣgD∞h
821 Br2- bromine diatomic anion 2ΣuD∞h
822 Br2+ bromine diatomic cation 2ΠgD∞h
823 HCF Fluoromethylene 1A'Cs
824 HCF Fluoromethylene 3A"Cs
825 HCCl Chloromethylene 1A'Cs
826 HCCl Chloromethylene 3A"Cs
827 HSiF fluorosilylene   
828 HSiCl Chlorosilylene   
829 HSiBr monobromosilylene   
830 CHBr bromomethylene 1A'Cs
831 CHBr bromomethylene 3A"Cs
832 HOF Hypofluorous acid 1A'Cs
833 DOCl Hypochlorous acid-d 1A'Cs
834 HOCl hypochlorous acid 1A'Cs
835 HOCl+ hypochlorous acid cation   
836 HOBr Hypobromous acid 1A'Cs
837 HOBr+ Hypobromous acid cation 2A"Cs
838 F2H+ Fluorine, protonated 1A'Cs
839 FHF- Hydrogen difluoride anion 1ΣgD∞h
840 ClFH+ Chlorine fluoride, F-protonated   
841 FClH+ Chlorine fluoride, Cl-protonated   
842 Cl2H+ Chlorine, protonated 1A'Cs
843 CH2Br bromomethyl radical 2A'Cs
844 CH2Br bromomethyl radical   
845 CH2F fluoromethyl radical 2ACs
846 CH2F+ fluoromethyl cation   
847 CH2Cl+ chloromethyl cation   
848 CH2Cl chloromethyl radical 2A'Cs
849 CH2Cl chloromethyl radical 2B1C2v
850 NH2F monofluoroamine 1A'Cs
851 NH2Cl chloramine 1A'Cs
852 CH3F+ methyl fluoride cation   
853 CD3F methylfluoride-d3 1A1C3v
854 CH3F Methyl fluoride 1A1C3v
855 CD3Cl methyl chloride d3 1A1C3v
856 CH3Cl Methyl chloride 1A1C3v
857 CH3Cl+ Methyl chloride cation   
858 SiH3F monofluorosilane 1A1C3v
859 SiH3Cl chlorosilane 1A1C1
860 CH3Br methyl bromide 1A1C3v
861 GeH3F monofluorogermane   
862 GeH3Cl monochlorogermane   
863 SiH3Br bromosilane 1A1C3v
864 NH3Cl+ protonated monochloroammonia   
865 CH3ClH+ methyl chloride, protonated   
866 NH4Cl Ammonium chloride   
867 LiNe+ Lithium Neon cation   
868 Ne2 Neon diatomic 1ΣgD∞h
869 Ne2+ Neon diatomic cation 2ΣuD∞h
870 Ar2 Argon diatomic 1SgD∞h
871 Ar2+ Argon diatomic cation 2ΣuD∞h
872 Li3 Lithium trimer 2B2C2v
873 Li3+ Lithium trimer cation 1A1'D3h
874 C3 carbon trimer 1ΣgD∞h
875 C3 carbon trimer 1A1C2v
876 C3+ carbon trimer cation 2ΣuD∞h
877 SiC2 Silicon dicarbide   
878 C3H3 cyclopropenyl radical 2A'Cs
879 C3H3 Propargyl radical 2B1Cs
880 C3H3- Propargyl anion 1A'Cs
881 C3H3+ cyclopropenyl cation 1A1D3h
882 C3H3+ Propargyl cation 1A1C2v
883 C3H4 cyclopropene 1A1C2v
884 CH2CCH2 allene 1A1D2d
885 CH3CCH propyne 1A'C3v
886 C3H5 Allyl radical 2A2C2v
887 C3H5+ Allyl cation 1A1C2v
888 CH3CHCH 1-propenyl radical 2A'Cs
889 C3H6 Cyclopropane 1A1'D3h
890 CH2CHCH3 Propene 1A'Cs
891 C3H7 n-Propyl radical 2A"C1
892 C3H7+ cyclopropane, protonated   
893 CH3CHCH3 Isopropyl radical 2AC2
894 CH3CHCH3+ Isopropyl cation 1AC2
895 C3H8 Propane 1A1C2v
896 SiH2(CH3)2 dimethylsilane 1A1C2v
897 Si3H8 trisilane   
898 LiCN lithium cyanide 1ΣC*V LiCN
899 LiCN lithium cyanide 1A'Cs
900 LiCN lithium cyanide 1ΣC*V LiNC
901 NaCN Sodium Cyanide 1ΣC∞v
902 NaCN Sodium Cyanide 1ACs
903 NaCN Sodium Cyanide 1ΣC∞v
904 ZnCN Zinc monocyanide 2ΣC∞v
905 ZnNC Zinc isocyanide 2ΣC∞v
906 AlCN Aluminum monocyanide   
907 AlNC Aluminum isocyanide   
908 CN2 3H-Diazirin-3-ylidene 1A1C2v
909 CNN Diazocarbene   
910 NCN Cyanoimidogen 3ΣgD∞h
911 NCN Cyanoimidogen 1ΣgD∞h
912 N3 azide radical 2ΠgD∞h
913 N3- azide anion 1ΣGD∞h
914 N3+ azide cation 3ΣgD∞h
915 N3+ azide cation 3ΣC∞v
916 HCCN cyanomethylene 3A"Cs
917 HCCN cyanomethylene 3ΣC∞v
918 HCCN cyanomethylene   
919 HN3 hydrogen azide 1A'Cs
920 HN3+ Hydrazoic acid cation   
921 HNCNH diiminomethane 1AC2
922 CH2N2 diazirine 1A1C2v
923 CH2NN diazomethane 1A1C2v
924 NH2CN cyanamide 1A'Cs
925 NH2CN cyanamide 1A1C2v
926 HNNNH+ 1,2-Triazadienium   
927 NH2NN+ hydrazoic acid, protonated   
928 CH3CN Acetonitrile 1A1C3v
929 CH3CN- acetonitrile anion 2EC3v
930 CH3CN- acetonitrile anion 2A'Cs
931 CH3CN+ Acetonitrile cation 2EC3v
932 CH3CN+ Acetonitrile cation 2A"Cs
933 CH3NC methyl isocyanide 1A1C3v
934 CHNCH2 2H-Azirine   
935 CHNHCH 1H-Azirine   
936 H2CCNH Ethenimine   
937 H2CNCH methyleneaminomethylene   
938 HCCNH2 Ethynamine   
939 HCNCH2+ 2H-Azirine cation   
940 HNCNH2+ diiminomethane, protonated 1A'Cs
941 NCNH3+ Cyanamide, protonated 1A1C3v
942 NH2CNH+ cyanamide, cn protonated   
943 NH3CN+ cyanamide, amine protonated   
944 CH2CHNH vinylazine 2A"CS cis
945 CH2CHNH vinylazine 2A"CS trans
946 CH3CHN methylmethaniminyl radical 2A'Cs
947 NHCHNH2 aminomethanimine 1AC1
948 C2H5N Aziridine 1A'C1
949 CH2CHNH2 aminoethene 1AC1
950 CH2NCH3 N-methylmethanimine 1A'Cs
951 CH3CHNH ethanimine 1A'CS NH up
952 CH3CHNH ethanimine 1A'CS NH down
953 C2H5NH+ Protonated Aziridine 1A1C2v
954 C2H6N+ aziridine, protonated 1A1C2v
955 NH2CH2NH2 diaminomethane 1A1C2v
956 CH3CH2NH2 Ethylamine 1A'Cs
957 CH3CH2NH2 Ethylamine   
958 CH3NHCH3 Dimethylamine 1A'Cs
959 CH3PHCH3 dimethylphosphine 1A'Cs
960 (CH3)2NH2+ dimethylammonium cation 1A1C2v
961 CH3CH2NH3+ ethylamine, protonated 1A'Cs
962 Li2O dilithium oxide 1ΣgD∞h
963 Li2O+ dilithium oxide cation 2ΠD∞h
964 Li2S dilithium sulfide 1ΣGD∞h
965 Li2S dilithium sulfide 1A1C2v
966 Na2O disodium monoxide 1ΣgLinear
967 Na2O disodium monoxide 1A1C2v
968 Na2S Sodium sulfide   
969 Na2S Sodium sulfide   
970 LiO2 Lithium dioxide   
971 NaO2 Sodium superoxide   
972 CCO Dicarbon monoxide 3ΣC∞v
973 CCO Dicarbon monoxide 1ΠC∞v
974 CNO- fulminate 1ΣC∞v
975 NCO isocyanato radical 2ΠC∞v
976 NCO- cyanate 1ΣC∞v
977 SCN thiocyanato radical 2ΠC∞v
978 SCN- thiocyanide anion 1ΣC∞v
979 BO2 Boron dioxide 2A'D∞h
980 BO2- Boron dioxide anion 1ΣgD∞h
981 BO2+ Boron dioxide cation 3ΣgD∞h
982 N2O Nitrous oxide 1ΣC∞v
983 N2O- Nitrous oxide anion 2A'Cs
984 N2O+ Nitrous oxide cation 2ΠC∞v
985 NNS Nitrogen sulfide 1ΣC∞v
986 PPO Phosphorus oxide phosphide 1ΣC∞v
987 CO2 Carbon dioxide 1ΣgD∞h
988 CO2- Carbon dioxide anion 2A1C2v
989 CO2+ Carbon dioxide cation 2ΠgD∞h
990 CO2+ Carbon dioxide cation 2ΠC∞v
991 OCS Carbonyl sulfide 1ΣC∞v
992 OCS+ Carbonyl sulfide cation 2ΠC∞v
993 SiO2 silicon dioxide 1ΣgD∞h
994 CS2 Carbon disulfide 1ΣgD∞h
995 CS2- Carbon disulfide anion 2A1C2v
996 CS2+ Carbon disulfide cation 2ΠD∞h
997 TiO2 Titanium dioxide 1A1C2v
998 SiS2 Silicon disulfide 1ΣGD∞h
999 GeO2 Germanium dioxide 1ΣgD∞h
1000 OCSe Carbonyl selenide 1ΣC∞v
1001 SCSe Carbon sulfide selenide   
1002 GeS2 Germanium disulfide 1ΣGD∞h
1003 CSe2 Carbon diselenide 1A1D∞h
1004 NO2 Nitrogen dioxide 2A1C2v
1005 NO2- Nitrogen dioxide anion 1A1C2v
1006 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1007 NSO sulfinyl amidogen   
1008 PO2 Phosphorus dioxide 2A1C2v
1009 PO2- Phosphorus dioxide anion 1A1C2v
1010 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1011 SNO Nitrogen oxide sulfide   
1012 AsO2 Aresenic dioxide 2A1C2v
1013 O3 Ozone 1A1Cs
1014 O3- Ozone anion 2B1C2v
1015 O3+ Ozone cation 2A1C2v
1016 SO2 Sulfur dioxide 1A1C2v
1017 SO2- Sulfur dioxide anion 2B1C2v
1018 SO2+ Sulfur dioxide cation 2A1C2v
1019 SSO Disulfur monoxide 1A'Cs
1020 S3 Sulfur trimer 1A1C2v
1021 S3 Sulfur trimer   
1022 S3- Sulfur trimer anion 2B1C2v
1023 S3+ Sulfur trimer cation 2B2C2v
1024 SeO2 Selenium dioxide 1A1C2v
1025 SeO2+ Selenium dioxide cation 2A1C2v
1026 HCCO ketenyl radical 2ΠC∞v
1027 HCCO ketenyl radical 2A"Cs
1028 HCNO fulminic acid 1ΣC∞v
1029 HCNO fulminic acid 1A'Cs
1030 HNCO Isocyanic acid 1A'Cs
1031 HOCN cyanic acid 1A'Cs
1032 HNCS Isothiocyanic acid   
1033 HSCN thiocyanic acid 1A'Cs
1034 HCO2- formate anion 1A1C2v
1035 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1036 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1037 HCOO formate neutral radical 2A'Cs
1038 HOCO Hydrocarboxyl radical 1A'cis
1039 HOCO Hydrocarboxyl radical 1A'trans
1040 HOCO+ Hydrocarboxyl cation 1A'Cs
1041 HNO2 Nitrous acid 1A'Cs
1042 HNO2+ nitrous acid cation 2A'Cs
1043 O3H+ protonated ozone 1A'Cs
1044 O3H+ protonated ozone   
1045 SO2H+ protonated sulfur dioxide 1A'Cs
1046 C2H2O Oxirene 1A1C2v
1047 CH2CO Ketene 1A1C2v
1048 CH2CO+ Ketene cation 2B1C2v
1049 HCCOH ethynol 1A'Cs
1050 CH2CS Thioketene   
1051 Be(OH)2 Beryllium hydroxide   
1052 Be(OH)2 Beryllium hydroxide   
1053 Mg(OH)2 Magnesium dihydroxide 1AC2
1054 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1055 NH2NO Nitrosamide 1AC1
1056 CH2O2 Dioxirane 1A1C2v
1057 H2COO Dioxymethyl radical 2A'Cs
1058 H2COO+ dioxymethyl cation 2A'Cs
1059 HCOOH Formic acid 1A'Cs
1060 HCOOH Formic acid   
1061 H2O3 Hydrogen trioxide 1AC2
1062 HSSSH trisulfane 1AC2
1063 HSSSH trisulfane 1A'Cs
1064 NaOCH3 Sodium methoxide 1A1C3v
1065 CH2BOH hydroxy(methylene)borane 1A'Cs
1066 BH3CO Borane carbonyl 1A1C3v
1067 CH3BO Borane, methyloxo- 1A1C3v
1068 CH2CHO Vinyloxy radical 2A"Cs
1069 CH2COH+ ketene, protonated   
1070 CH3CO Acetyl radical 2A'Cs
1071 CH3CO+ acetyl cation 1A1C3v
1072 CH2NOH formaldoxime 1A'Cs
1073 CH3NO nitrosomethane 1A'Cs
1074 CHONH2 formamide 1A'Planar
1075 CHONH2 formamide 1ANon-Planar
1076 CNOH3 1,2-oxaziridine 1AC1
1077 HOCHNH hydroxymethylimine 1A'CS H all up
1078 HOCHNH hydroxymethylimine 1A'CS OH down
1079 HOCHNH hydroxymethylimine 1A'CS CH up
1080 CHSNH2 thioformamide   
1081 NHCHSH Methanimidothioic acid   
1082 CH2OOH CH2OOH radical 2AC1
1083 CH3OO methylperoxy radical 2A"Cs
1084 CH3OO- methylperoxy anion 1A'Cs
1085 CH3OO+ methylperoxy cation 1A'Cs
1086 C2H4O Ethylene oxide 1A1C2v
1087 C2H4O+ ethylene oxide cation   
1088 CH2CHOH ethenol 1A'Cs
1089 CH3CHO Acetaldehyde 1A'Cs
1090 CH3CHO+ acetaldehyde cation   
1091 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1092 C2H4S Thiirane 1A1C2v
1093 CH2CHSH Ethenethiol   
1094 CH3CHS Thioacetaldehyde 1A'C1
1095 H2CONH2+ protonated formamide 1A'Cs
1096 NH2CHOH+ Formamide, O-protonated   
1097 CH2(OH)2 methanediol 1AC2
1098 CH3OOH Methyl peroxide 1AC1
1099 CH3SSH Hydrogen methyl disulfide   
1100 HSCH2SH Methanedithiol   
1101 C2H4OH+ ethylene oxide, protonated 1A'Cs
1102 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1103 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1104 CH3CH2O Ethoxy radical 2A'Cs
1105 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1106 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1107 CH3OCH2 methoxymethyl radical 2AC1
1108 NH2CH2OH aminomethanol   
1109 CH3CH2OH Ethanol 1A'Cs
1110 CH3OCH3 Dimethyl ether 1A1C2v
1111 CH3CH2SH ethanethiol 1A'Cs
1112 CH3CH2SH ethanethiol 1AC1
1113 CH3SCH3 Dimethyl sulfide 1A1C2v
1114 CH3SCH3+ dimethyl sulfide cation   
1115 CH3SeCH3 dimethylselenide 1A1C2v
1116 CuF2 Copper difluoride 2ΠgD∞h
1117 CNF iso cyanogen fluoride 1ΣC∞v
1118 FCN Cyanogen fluoride 1ΣC∞v
1119 ClCN chlorocyanogen 1ΣC∞v
1120 BrCN Cyanogen bromide 1ΣC∞v
1121 FBO Boron monofluoride monoxide   
1122 BeF2 Beryllium fluoride 1ΣgD∞h
1123 MgF2 Magnesium fluoride 1ΣgD∞h
1124 BeCl2 Beryllium chloride 1ΣgD∞h
1125 CaCl2 Calcium Chloride 1ΣgD∞h
1126 BeBr2 Beryllium bromide   
1127 CaBr2 Calcium dibromide   
1128 FCO Carbonyl fluoride 2A'Cs
1129 FCO+ Carbonyl fluoride cation 1ΣC∞v
1130 ClCO carbonyl monochloride 2A'Cs
1131 BF2 Boron difluoride radical 2A1C2v
1132 FNO Nitrosyl fluoride 1A'Cs
1133 ClNO Nitrosyl chloride 1A'Cs
1134 FNS Thionitrosyl fluoride 1A'Cs
1135 FSN Thiazyl fluoride 1A'Cs
1136 OPCl Phosphorus oxychloride   
1137 BrNO Nitrosyl bromide 1A'Cs
1138 CF2 Difluoromethylene 1A1D∞h
1139 CF2 Difluoromethylene 3B1C2v
1140 CF2- Difluoromethylene anion 2B1C2v
1141 CF2+ Difluoromethylene cation 2A1C2v
1142 CFCl chlorofluoromethylene 1A'Cs
1143 SiF2 Silicon difluoride 1A1C2v
1144 SiF2 Silicon difluoride 3B1C2v
1145 SiF2+ Silicon difluoride cation 2A1C2v
1146 CCl2 dichloromethylene 1A1C2v
1147 CCl2- dichloromethylene anion 2B1C2v
1148 CCl2+ dichloromethylene cation 2A1C2v
1149 SiCl2 Dichlorosilylene 1A1C2v
1150 GeF2 Germanium difluoride 1A1C2v
1151 GeCl2 Germanium dichloride 1A1C2v
1152 CBr2 dibromomethylene 1A1C2v
1153 CBr2 dibromomethylene 3B1C2v
1154 FOO+ Fluorine dioxide cation   
1155 ClOO chloroperoxy radical 2A"Cs
1156 ClOO+ chloroperoxy cation 1A'Cs
1157 OClO Chlorine dioxide 2B1D∞h
1158 OClO- Chlorine dioxide anion 1A'Cs
1159 OClO+ Chlorine dioxide cation 1A1C2v
1160 ClSO Sulfur chloride oxide 2A"Cs
1161 ClS2 Sulfur chloride 2A"Cs
1162 BrOO Bromine dioxide   
1163 OBrO Bromine dioxide radical 2B1C2v
1164 NF2 Difluoroamino radical 2B1C2v
1165 NF2+ Difluoroamino cation 1A1C2v
1166 PF2 Phosphorus difluoride   
1167 PF2+ Phosphorus difluoride cation   
1168 FClO chlorosyl fluoride 1A'Cs
1169 F2O Difluorine monoxide 1A1C2v
1170 ClOF Chlorine hypofluorite 1A'Cs
1171 SF2 sulfur difluoride 1A1C2v
1172 SF2- sulfur difluoride anion 2A'Cs
1173 SF2- sulfur difluoride anion 2ΠD∞h
1174 SF2+ sulfur difluoride cation 2B1C2v
1175 Cl2O Dichlorine monoxide 1A1C2v
1176 SCl2 Sulfur dichloride 1A1C2v
1177 SeF2 Selenium difluoride   
1178 BrOCl Bromine hypochlorite 1A'Cs
1179 SeCl2 Selenium Dichloride   
1180 SBr2 Sulfur dibromide   
1181 SeBr2 Selenium dibromide   
1182 BrOBr Bromine oxide 1A1C2v
1183 F3- trifluoride anion 1ΣgD∞h
1184 Cl3- trichloride anion 1ΣgD∞h
1185 Br3- tribromide anion   
1186 SFCl Sulfur chloride fluoride   
1187 HCCF Fluoroacetylene 1ΣC∞v
1188 HCCF+ fluoroacetylene cation 2ΠC∞v
1189 HCCCl Chloroacetylene 1ΣC∞v
1190 HCCBr bromoacetylene 1ΣC∞v
1191 HFCO formyl fluoride 1A'Cs
1192 HFCO+ formyl fluoride cation 2A'Cs
1193 COHCl Formyl chloride 1A'Cs
1194 COHBr Formyl bromide 1A'Cs
1195 BHF2 Difluoroborane 1A1C2v
1196 BHCl2 Borane, dichloro- 1A1C2v
1197 CHCl2 dichloromethyl radical 2B1C2v
1198 CHCl2 dichloromethyl radical 2A'Cs
1199 CHF2 difluoromethyl radical 2ACs
1200 CHF2+ difluoromethyl cation   
1201 CHFCl Chlorofluoromethyl radical   
1202 CHFCl+ Chlorofluoromethyl cation   
1203 CHCl2+ dichloromethyl cation   
1204 CHBr2 dibromomethyl radical   
1205 HOClO Chlorous acid 1AC1
1206 NHF2 difluoramine   
1207 NHCl2 dichloroamine   
1208 CH2F2 Methane, difluoro- 1A1C2v
1209 CH2FCl fluorochloromethane 1A'Cs
1210 SiH2F2 difluorosilane   
1211 CH2Cl2 Methylene chloride 1A1C2v
1212 CH2BrF Methane, bromofluoro- 1A'Cs
1213 CH2BrCl Methane, bromochloro- 1A'Cs
1214 CH2Br2 dibromomethane 1A1C2v
1215 SiH2Cl2 dichlorosilane 1A1C2v
1216 CH3MgBr Methyl Magnesium Bromide   
1217 CH2CHF Ethene, fluoro- 1A'Cs
1218 C2H3Cl Ethene, chloro- 1A'Cs
1219 C2H3Br vinyl bromide 1A'Cs
1220 CH2FOH fluoromethanol   
1221 CH3OCl methyl hypochlorite 1A'Cs
1222 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1223 CHClCH3 1-chloroethyl radical 2AC1
1224 C2H5F fluoroethane 1A'Cs
1225 CH3CH2Cl Ethyl chloride 1A'Cs
1226 C2H5Br Ethyl bromide 1A'Cs
1227 KrF2 Krypton difluoride 1ΣGD∞h
1228 B4H10 Tetraborane(10) 1A1C2v
1229 C4 Carbon tetramer 3ΣgD∞h
1230 C4 Carbon tetramer   
1231 C4+ Carbon tetramer cation 2ΠgD∞h
1232 C4H2 Diacetylene 1ΣgD∞h
1233 C4H2+ diacetlyene cation 2ΠgD∞h
1234 C2H3CCH 1-Buten-3-yne 1A'C1
1235 C4H4 cyclobutadiene 1AgD2h
1236 C4H4 Tetrahedrane   
1237 H2CCCCH2 Butatriene 1AgD2h
1238 C4H6 1-Methylcyclopropene 1AC1
1239 C4H6 Cyclobutene 1A1C2v
1240 C4H6 Methylenecyclopropane 1A1C2v
1241 CH2CCHCH3 1,2-Butadiene 1A'C1
1242 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1243 CH2CHCHCH2 1,3-Butadiene 1AC2
1244 CH3CCCH3 2-Butyne 1A1'D3h
1245 CHCCH2CH3 1-Butyne 1A'Cs
1246 CH3CHCHCH2 methylallyl radical 2A"Cs
1247 C4H8 methylcyclopropane 1A'Cs
1248 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1249 CH2CHCH2CH3 1-Butene 1AC1
1250 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1251 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1252 Al(CH3)3 trimethyl aluminum 1A'C3h
1253 C(CH3)3 Tert-butyl radical 2A"C3v
1254 CH2CH(CH3)2 Isobutyl radical 2A'C1
1255 CH3CHCH2CH3 2-Butyl radical 1AC1
1256 CH3CH(CH3)CH3 Isobutane 1A1C3v
1257 CH3CH2CH2CH3 Butane 1AgAnti
1258 CH3CH2CH2CH3 Butane 1AGauche
1259 Li3N trilithium nitride 1A'D3h
1260 Li3N trilithium nitride 1A1C3v
1261 C2N2 Cyanogen 1ΣgD∞h
1262 C2N2+ Cyanogen cation 2ΠgD∞h
1263 P4 Phosphorus tetramer 1A1Td
1264 As4 Arsenic tetramer 1A1Td
1265 HCCCN Cyanoacetylene 1ΣC∞v
1266 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1267 H2CNCN cyanamide, methylene   
1268 HNCCNH Ethenediimine   
1269 C3H3N acrylonitrile 1A'Cs
1270 C3H3N+ acrylonitrile cation 2A"Cs
1271 CH3N3 methyl azide 1A'Cs
1272 NH2CCNH2 Diaminoacetylene 1AC2
1273 NH2CH2CN Aminoacetonitrile 1A'Cs
1274 CH3NHN2+ methyl azide, protonated 1AC1
1275 C2H5CN ethyl cyanide 1A'Cs
1276 CH5N3 Guanidine 1AC1
1277 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1278 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1279 H2NCHCHNH2 diaminoethylene   
1280 CH6N3+ guanidinium 1A1'D3h
1281 CH6N3+ guanidinium 1A1D3
1282 C3H7N Cyclopropylamine 1A'C1
1283 CH7N3 triaminomethane   
1284 C4H8 cyclobutane 1A1D2d
1285 C2H8N2 Ethylenediamine 1AgC2h
1286 CH3NHNHCH3 dimethyl hydrazine 1AC2
1287 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1288 N(CH3)3 Trimethylamine 1A1C3v
1289 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1290 P(CH3)3 trimethylphosphine 1A1C3v
1291 N(SiH3)3 trisilylamine   
1292 As(CH3)3 trimethyl arsine 1A1C3v
1293 (CH3)3NH+ protonated trimethyl amine   
1294 C3H7NH3+ n-propylamine, protonated 1A'Cs
1295 Na2O2 disodium dioxide   
1296 C3O Tricarbon monoxide 1ΣC∞v
1297 B2O2 Diboron dioxide 1ΣgD∞h
1298 ONNO NO dimer 1Agtrans C2H
1299 ONNO NO dimer 1A1cis C2V
1300 S2N2 Disulfur dinitride 1AGD2h
1301 CO3-- carbonate 1A1'D3h
1302 CS3-- Carbonotrithioate   
1303 NO3 Nitrogen trioxide 2B2one long, two short
1304 NO3- nitrate anion 1A1'D3h
1305 NO3+ nitrogen trioxide cation 1A1C2v
1306 NO3+ nitrogen trioxide cation 1A1'D3h
1307 SO3 Sulfur trioxide 1A1'D3h
1308 SO3- Sulfur trioxide anion 2A1pyramidal
1309 SO3- Sulfur trioxide anion 2A2"planar
1310 SO3-- Sulfate dianion   
1311 SO3+ Sulfur trioxide cation 2A2'D3h
1312 SeO3 selenium trioxide 1A1'D3h
1313 S4 Sulfur tetramer   
1314 S4 Sulfur tetramer   
1315 S4 Sulfur tetramer   
1316 HCO3- bicarbonate anion   
1317 HNO3 Nitric acid 1A'Cs
1318 HSO3 Hydroxysulfonyl radical 2AC1
1319 NH2NO2 nitramide 1A'Cs
1320 C3H2O Propadienal   
1321 C3H2O Propadienal   
1322 C2H2O2 Ethanedial 1AgC2h
1323 H2CO3 Carbonic acid 1A1C2v
1324 H2NO3+ Nitric Acid, Protonated 1A1C2v
1325 H2SO3 Sulfurous acid 1A'Cs
1326 CH3NCO methylisocyante   
1327 HOCH2CN cyanomethanol   
1328 CH3COO- acetate anion 1A'eclipsed
1329 CH3NO2 Methane, nitro- 1A'Cs
1330 CH3ONO Methyl nitrite 1A'C1
1331 NH2COOH Carbamic acid 1A'Cs
1332 NH2COOH Carbamic acid 1AC1
1333 H3BO3 Boric acid 1A'C3h
1334 H3AlO3 Aluminum hydroxide   
1335 H3CO3+ carbonic acid, protonated 1A'C3h
1336 C3H4O allenol 1A'Cs
1337 C3H4O Cyclopropanone 1A1C2v
1338 CH2CHCHO Acrolein 1A'Cs
1339 CH2CHCHO Acrolein   
1340 NH2CONH2 Urea 1AC2
1341 NH2CONH2 Urea 1A'Cs
1342 NH2CONH2 Urea 1A1C2v
1343 NH2CSNH2 Thiourea 1AC2
1344 C2H4O2 1,3-dioxetane 1AgD2h
1345 CH3COOH Acetic acid 1A'Cs
1346 CH3OCHO methyl formate 1A'Cs
1347 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1348 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1349 NH3COOH+ protonated Carbamic acid 1A'Cs
1350 CH3COCH2 Acetonyl radical 2A"Cs
1351 CH2C(OH)NH2 1-amino vinyl alchohol   
1352 CH3C(OH)=NH Ethaninidic acid   
1353 CH3CHNOH Acetaldoxime 1A'CS trans
1354 CH3CHNOH Acetaldoxime 1A'CS cis
1355 CH3CONH2 Acetamide 1A'C1
1356 HCONHCH3 N-methylformamide 1A'CS cis
1357 HCONHCH3 N-methylformamide 1A'CS trans
1358 CH3CSNH2 Ethanethioamide   
1359 CH5N2O+ urea, N-protonated 1A'Cs
1360 H2NCOHNH2+ urea, protonated 1A'Cs
1361 C2H5OO ethylperoxy radical 2A'Cs
1362 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1363 C3H5OH Cyclopropanol 1AC1
1364 C3H6O 2-Propen-1-ol 1AC1
1365 C3H6O Acetone enol 1A'Cs
1366 C3H6O Oxetane 1A1C2v
1367 C3H6O Oxetane 1A'Cs
1368 C3H6O Propylene oxide 1AC1
1369 CH3CH2CHO Propanal 1A'Cs
1370 CH3COCH3 Acetone 1A1C2v
1371 CH3COCH3- acetone anion 2A'Cs
1372 C3H6S Thietane 1A'Cs
1373 C3H6S Thiirane, methyl- 1AC1
1374 CH3CSCH3 Thioacetone 1A1C2v
1375 C2H6O2 1,2-Ethanediol 1AgC2h
1376 CH3OOCH3 dimethylperoxide 1AgC2h
1377 CH3OOCH3 dimethylperoxide 1AC2
1378 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1379 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1380 CH3SSCH3 Disulfide, dimethyl 1AC2
1381 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1382 C3H7OH 1-Propanol 1A'Cs
1383 C3H7OH 1-Propanol   
1384 CH3CHOHCH3 Isopropyl alcohol 1AC1
1385 CH3OC2H5 Ethane, methoxy- 1A'Cs
1386 C3H7SH 1-Propanethiol 1A'Cs
1387 CH3CHSHCH3 2-Propanethiol 1A'Cs
1388 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1389 Li2F2 Lithium fluoride dimer   
1390 C2F2 difluoroacetylene 1ΣgD∞h
1391 C2Cl2 dichloroacetylene 1ΣgC2h
1392 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1393 FNO2 Nitryl fluoride 1A1C2v
1394 FONO Nitrosyl hypofluorite 1A'CS cis
1395 ClNO2 Nitryl chloride 1A1C2v
1396 ClONO chlorine nitrite 1A'CS cis
1397 BrONO Bromine nitrite 1A'CS trans
1398 N2F2 (Z)-Difluorodiazene 1A1C2v
1399 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1400 CF2O Carbonic difluoride 1A1C2v
1401 CF2O+ Carbonic difluoride cation   
1402 COFCl Carbonic chloride fluoride 1A'Cs
1403 CCl2O Phosgene 1A1C2v
1404 Cl2CS Thiophosgene 1A1C2v
1405 COBr2 Carbonic dibromide 1A1C2v
1406 BF3 Borane, trifluoro- 1A'D3h
1407 BF3- Borane, trifluoro- anion 2A1D3h
1408 BF3- Borane, trifluoro- anion 2A1C3v
1409 BF3+ boron trifluoride cation 2A2'D3h
1410 BF3+ boron trifluoride cation 2B2C2v
1411 BF3+ boron trifluoride cation   
1412 AlF3 Aluminum trifluoride 1A1'D3h
1413 BClF2 Chlorodifluoroborane   
1414 AlF2Cl Aluminum chloride difluoride 1A1C2v
1415 ScF3 Scandium trifluoride 1A1'D3h
1416 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1417 BCl3 Borane, trichloro- 1A1'D3h
1418 BCl3+ Boron Trichloride cation   
1419 GaF3 Gallium trifluoride 1A1'D3h
1420 AlCl3 Aluminum trichloride 1A1'D3h
1421 GaCl3 Gallium trichloride 1A1'D3h
1422 BBr3 Boron tribromide 1A1'D3h
1423 ClO3- chlorate anion 1A1C3v
1424 CF3 Trifluoromethyl radical 2A1C3v
1425 CF3- Trifluoromethyl anion 1A1C3v
1426 CF3+ Trifluoromethyl cation 1A1'D3h
1427 CF2Cl difluorochloromethyl radical   
1428 SiF3 Silicon trifluoride radical 2A1C3v
1429 SiF3+ Silicon trifluoride cation 1A1'D3h
1430 CFCl2 dichlorofluoromethyl radical   
1431 CCl3 Trichloromethyl radical 2A1C3
1432 CCl3- Trichloromethyl anion 1A1C3v
1433 CCl3+ Trichloromethyl cation 1A1'D3h
1434 SiCl3 trichlorosilyl radical 2A1C3v
1435 SiCl3+ trichlorosilyl cation 1A1'D3h
1436 CBr3 tribromomethyl radical   
1437 FOOF Perfluoroperoxide 1AC2
1438 ClO2F Chloryl fluoride 1A'Cs
1439 F2SO Thionyl Fluoride 1A'Cs
1440 ClOOCl Dichlorine dioxide 1AC2
1441 FSSF Difluorodisulfane 1AC2
1442 S2F2 Thio-thionyl fluoride 1A'Cs
1443 SOCl2 thionyl chloride 1A'Cs
1444 SSCl2 Thiothionyl chloride   
1445 SeOCl2 selenium oxychloride 1A'Cs
1446 NF3 Nitrogen trifluoride 1A1C3v
1447 NF3- Nitrogen trifluoride anion 2A1C3v
1448 NF3- Nitrogen trifluoride anion 2ACs
1449 NF3+ Nitrogen trifluoride cation 2A1C3v
1450 PF3 Phosphorus trifluoride 1A1C3v
1451 NCl3 nitrogen trichloride 1A1C3v
1452 AsF3 Arsenic trifluoride 1A1C3v
1453 PCl3 Phosphorus trichloride 1A1C3v
1454 AsCl3 Arsenous trichloride 1A1C3v
1455 NBr3 Nitrogen Tribromide 1A1C3v
1456 PBr3 Phosphorus tribromide 1A1C3v
1457 ClSSCl Disulfur dichloride 1AC2
1458 SF3 Sulfur trifluoride 2A'Cs
1459 ClF3 Chlorine trifluoride 1A1'D3h
1460 ClF3 Chlorine trifluoride 1A1C2v
1461 BrF3 Bromine trifluoride 1A1C2v
1462 HClO3 Chloric Acid 1A'Cs
1463 HClO3 Chloric Acid 1AC1
1464 CHF3 Methane, trifluoro- 1A1C3v
1465 CHF2Cl difluorochloromethane 1A'Cs
1466 SiHF3 trifluorosilane   
1467 CHFCl2 fluorodichloromethane 1A'Cs
1468 CDCl3 trichloromethane-d 1A1C3v
1469 CHCl3 Chloroform 1A1C3v
1470 CHBrF2 Methane, bromodifluoro- 1A'Cs
1471 SiHCl3 Trichlorosilane 1A1C3v
1472 CHFClBr fluorochlorobromomethane 1AC1
1473 CHBrCl2 Methane, bromodichloro- 1A'Cs
1474 CHBr2F dibromofluoromethane   
1475 CHClBr2 Methane, dibromochloro- 1A'Cs
1476 CHBr3 bromoform 1A1C3v
1477 NF3H+ protonated nitrogen trifluoride 1A1C3v
1478 AsF3H+ Arsenic trifluoride, protonated   
1479 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1480 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1481 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1482 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1483 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1484 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1485 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1486 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1487 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1488 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1489 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1490 CH3COF Acetyl fluoride 1A'NULL
1491 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1492 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1493 CH3COCl Acetyl Chloride 1A'Cs
1494 C2H4F2 1,2-difluoroethane 1AgC2H anti
1495 C2H4F2 1,2-difluoroethane 1AC2 gauche
1496 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1497 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1498 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1499 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1500 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1501 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1502 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1503 CH2BrCH2Cl 1-bromo-2-chloroethane   
1504 CH2BrCH2Cl 1-bromo-2-chloroethane   
1505 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1506 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1507 CH2CHCH2F Allyl Fluoride   
1508 CH2CHCH2F Allyl Fluoride   
1509 CH3CHCHF trans-1-Fluoro-1-propene   
1510 C3H5Cl 1-Propene, 3-chloro- 1AC1
1511 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1512 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1513 CH2FCH2OH 2-fluoroethanol   
1514 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1515 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1516 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1517 CH2FCH2CH3 1-Fluoropropane   
1518 CH3CHFCH3 2-Fluoropropane 1A'Cs
1519 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1520 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1521 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1522 CH3CH2CH2Br n-propyl bromide 1A'Cs
1523 CH3CHBrCH3 i-propyl bromide 1A'Cs
1524 B5H9 pentaborane9   
1525 C5H4 pentatetraene   
1526 C5H5 cyclopentadienyl radical 2B1C2v
1527 C5H5- cylopentadienyl anion 1A1'D5h
1528 C5H6 1,3-Cyclopentadiene 1A1C2v
1529 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1530 C5H6 Propellane 1A1D3h
1531 C5H7 cyclopentenyl radical 2A2C2v
1532 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1533 C5H8 1,4-Pentadiene 1AC2
1534 C5H8 1-pentyne 1A'Cs
1535 C5H8 Bicyclo[1.1.1]pentane   
1536 C5H8 Cyclobutane, methylene- 1A'Cs
1537 C5H8 Cyclopentene 1A'Cs
1538 C5H8 Ethenylcyclopropane 1A'Cs
1539 C5H10 2-Butene, 2-methyl- 1A'Cs
1540 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1541 CH2CHCH2CH2CH3 1-pentene 1AC1
1542 CH2CHCH2CH2CH3 1-pentene 1AC1
1543 Si(CH3)4 tetramethylsilane 1A1Td
1544 N2O3 Dinitrogen trioxide 1A'Cs
1545 C3H2N2 Malononitrile 1A1Cs
1546 CH2N4 1H-Tetrazole 1A'Cs
1547 C3H3N2 imidazolyl radical 2B1C2v
1548 C3H3N2- imidizolyl anion 1A1C2v
1549 C4H4N pyrrolide radical 2A2C2v
1550 C4H4N- pyrrolide anion 1A1C2v
1551 C3H4N2 1H-Imidazole 1A'Cs
1552 C3H4N2 2H-Imidazole 1A1C2v
1553 C3H4N2 4H-Imidazole 1A'Cs
1554 C4H5N Pyrrole 1A1C2v
1555 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1556 C4H6N+ pyrrole, beta-protonated 1A'Cs
1557 C4H6N+ pyrrole, protonated 1A1C2v
1558 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1559 CH3CH2CH2CN Butanenitrile 1A'Cs
1560 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1561 C4H9N Pyrrolidine 1A'Cs
1562 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1563 NH(C2H5)2 diethylamine 1A'Cs
1564 NC4H12+ tetramethyl ammonium cation 1A1Td
1565 C3O2 Carbon suboxide 1ΣGD∞h
1566 C3O2+ Carbon suboxide cation 2ΠUD∞h
1567 B2O3 diboron trioxide   
1568 B2O3 diboron trioxide   
1569 MgCO3 Magnesium Carbonate 1A1C2v
1570 BeCO3 Beryllium Carbonate 1A1C2v
1571 ONONO Nitrosyl nitrite 1A1C2v
1572 PO4--- phosphate 1A1Td
1573 SO4-- sulfate 1A1Td
1574 HOONO2 peroxy nitric acid 1AC1
1575 HSO4- bisulfate anion 1A'Cs
1576 C3H2O2 Propiolic acid 1A'Cs
1577 CHOCOOH oxo acetic acid 1A'Cs
1578 CHOOCHO diformyl ether   
1579 H2SeO4 Selenic acid 1AC2
1580 C3H3NO Isoxazole 1A'Cs
1581 C3H3NO Oxazole 1A'Cs
1582 C3H3NS Thiazole   
1583 H3PO4 Phosphoric Acid 1AC3
1584 C4H4O Furan 1A1C2
1585 CH3COCCH 3-butyn-2-one 1A'Cs
1586 C4H4Se selenophene   
1587 C3H4O2 Methyl glyoxal 1A'Cs
1588 C3H4O2 propanedial 1AC1
1589 C3H4O2 propenalol 1A'Cs
1590 HOCHCCHOH allenediol 1AC2
1591 C2H4O3 1,2,3-trioxolane 1A'Cs
1592 C2H4O3 trioxolane124 1AC2
1593 HOCH2COOH Hydroxyacetic acid 1ACs
1594 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1595 CH3OCH2CN Methoxyacetonitrile 1AC1
1596 H2NCH2COOH Glycine 1A'Cs
1597 CH3SO2NH2 methanesulfonamide 1A'Cs
1598 C4H6O cis-2-butenal 1ACs
1599 C4H6O Cyclobutanone 1A1C2v
1600 C4H6O Furan, 2,5-dihydro- 1A1Cs
1601 CH2CHOCHCH2 Vinyl ether 1AC1
1602 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1603 CH2CHSCHCH2 Divinyl sulfide   
1604 C3H6O2 1,3-Dioxolane 1AC1
1605 CH3CH2COOH Propanoic Acid 1A'Cs
1606 CH3COOCH3 methyl acetate 1A'Cs
1607 HCOOC2H5 Ethyl formate 1A'Cs
1608 C2H6O2S Dimethyl sulfone 1A1C2v
1609 CH3SSSCH3 dimethyl trisulfide 1AC2
1610 C3H7NO dimethylformamide 1A'Cs
1611 C4H8O Cyclobutanol 1A'C1
1612 CH3COCH2CH3 2-Butanone 1AC1
1613 C4H8S Thiophene, tetrahydro- 1AC1
1614 C3H8O2 1,3-Propanediol 1A1C1
1615 C4H10O 1-Butanol 1A'Cs
1616 C4H10O 1-Propanol, 2-methyl- 1AC1
1617 C4H10O Ethoxy ethane 1A1C2v
1618 C4H10O Methyl propyl ether 1AC1
1619 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1620 C4H9SH 1-Butanethiol   
1621 ClONO2 Chlorine nitrate 1A'Cs
1622 BrONO2 Bromine nitrate 1A'Cs
1623 ClO4- perchlorate anion 1A1Td
1624 BF4- tetrafluoroboron anion 1A1Td
1625 SO2F2 Sulfuryl fluoride 1A1C2v
1626 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1627 CF2Cl2 difluorodichloromethane 1A1C2v
1628 TiF4 Titanium tetrafluoride 1A1Td
1629 CF3Br Bromotrifluoromethane 1A1C3v
1630 GeF4 Germanium tetrafluoride 1A1Td
1631 CCl4 Carbon tetrachloride 1A1Td
1632 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1633 CBrCl2F bromodichlorofluoromethane   
1634 CBrCl3 Methane, bromotrichloro- 1A1C3v
1635 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1636 GeCl4 Germanium Tetrachloride 1A1Td
1637 CBr2ClF dibromochlorofluoromethane   
1638 CBr2Cl2 dibromodichloromethane 1A1C2v
1639 CFBr3 fluorotribromomethane 1A1C3v
1640 CBr3Cl tribromochloromethane 1A1C3v
1641 CBr4 Carbon tetrabromide 1A1Td
1642 SiBr4 Silicon tetrabromide 1A1Td
1643 GeBr4 Germanium tetrabromide   
1644 ClOF3 Chlorine trifluoride oxide 1A'Cs
1645 SF4 Sulfur tetrafluoride 1A1C2v
1646 SeF4 Selenium tetrafluoride   
1647 SCl4 Sulfur tetrachloride   
1648 C2HF3 Trifluoroethylene 1A'Cs
1649 C2HF3+ Trifluoroethylene cation 2A"Cs
1650 HClO4 perchloric acid 1ACs
1651 CF3OH trifluoromethanol 1A'Cs
1652 CH2ClCCCl 1,3-dichloropropyne   
1653 CHCl2CCH 3,3-dichloropropyne   
1654 CHCl2CHO dichloroacetaldehyde 1AC1
1655 CHCl2CHO dichloroacetaldehyde   
1656 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1657 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1658 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1659 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1660 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1661 SiCl3CH3 methyltrichlorosilane 1A1C3v
1662 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1663 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1664 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1665 CH2FCH2CH2F 1,3-difluoropropane   
1666 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1667 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1668 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1669 C2H2N2O Furazan   
1670 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1671 NH3BF3 Amminetrifluoroboron 1A1C3v
1672 C6H2 hexatriyne 1ΣgD∞h
1673 C6H4 Benzyne 1A1C2v
1674 C6H5 phenyl 2A1C2v
1675 C6H5- phenyl anion 1A1C2v
1676 C6H6 Prismane   
1677 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1678 C6H6 Benzene 1A1gD6h
1679 C6H6 Benzvalene 1A1C2v
1680 C6H6 Dewar Benzene   
1681 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1682 C6H6 Trimethylenecycopropane 1A'D3h
1683 C6H7+ benzene, protonated 1A1C2v
1684 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1685 C6H8 1,4-Cyclohexadiene 1AgC2v
1686 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1687 C6H10 1,5-Hexadiene 1AgC2
1688 C6H10 3-Hexyne 1A1C2v
1689 C6H10 cyclohexene 1AC2
1690 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1691 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1692 C6H12 (E)-2-Hexene 1AC1
1693 C6H12 (E)-hex-3-ene 1AGCi
1694 C6H12 (Z)-hex-2-ene 1AC1
1695 C6H12 (Z)-hex-3-ene 1AC2
1696 C6H12 2,3-dimethylbut-1-ene 1A'C2
1697 C6H12 Cyclohexane 1A1gChair
1698 C6H12 Cyclohexane 1Atwist boat
1699 C6H12 hex-1-ene 1A'Cs
1700 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1701 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1702 C4H2N2 Fumaronitrile 1AgC2h
1703 C2H2N4 sym-tetrazine 1AgD2h
1704 C4H4N2 Pyrazine 1AgD2h
1705 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1706 B3N3H6 borazine 1A1'D3h
1707 C6H6 Fulvene 1A1C2v
1708 C5H6N+ Pyridinium 1A1C2v
1709 C5H7N Cyclobutanecarbonitrile 1A'Cs
1710 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1711 C5H11N Piperidine 1A'NH axial
1712 Na2CO3 Sodium Carbonate 1A1C2v
1713 C2O4-- oxalate anion 1A1D2d
1714 MgSO4 Magnesium Sulfate 1A1C2v
1715 C3H2O3 vinylene carbonate   
1716 C2H2O4 Oxalic Acid 1AgC2h
1717 C2H3NO3 Oxamic acid 1A'H out
1718 C2H3NO3 Oxamic acid 1A'H in
1719 C2H4N2O2 Oxalamide 1AgC2h
1720 C2H4N2S2 Ethanedithioamide 1AGC2h
1721 C2H4CO3 Ethylene carbonate 1A1C2v
1722 C2H4CO3 Ethylene carbonate 1AC2
1723 C2H4O4 Formic acid dimer 1AGC2h
1724 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1725 C5H6O 2H-Pyran   
1726 C5H6O 2-methylfuran 1A'Cs
1727 C5H6O 3-Methylfuran 1A'Cs
1728 C5H6O Pentadienal   
1729 C4H6O2 γ–Butyrolactone 1AC1
1730 C4H6O2 2,3-Butanedione 1AgC2h
1731 C4H6O2 Crotonic Acid 1A'Cs
1732 C4H6OS Vinyl sulfoxide 1A'Cs
1733 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1734 C3H6O3 1,3,5-Trioxane 1A1C1
1735 C3H6S3 1,3,5-Trithiane 1A1C3v
1736 C4H7NO 2-Pyrrolidinone 1AC1
1737 C4H7NO Ethoxyacetonitrile 1A'Cs
1738 C3H7ONO Propyl nitrite 1A'Cs
1739 C3H7ONO Propyl nitrite 1AC1
1740 CH3CH(NH2)COOH Alanine 1AC1
1741 CH3NHCH2COOH Sarcosine 1AC1
1742 NH2CH2CH2COOH β–alanine 1AC1
1743 C5H8O Cyclopentanone 1AC2
1744 C5H8O Methyl cyclopropyl ketone 1A'Cs
1745 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1746 C4H8O2 1,3-Dioxane 1A'Cs
1747 C4H8O2 Ethyl acetate 1A'Cs
1748 C5H10O 2-methylbutyraldehyde 1AC1
1749 C5H10O 3-Pentanone 1A1C2v
1750 C5H10O Pentanal 1A'C1
1751 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1752 C5H12O 3-Pentanol 1AC1
1753 C4F2 difluorobutadiyne   
1754 ClCOClCO Oxalyl chloride 1AGC2h
1755 B2Cl4 Diboron tetrachloride 1A1D2
1756 C2ClF3 Ethene, chlorotrifluoro-   
1757 CF2CCl2 difluorodichloroethylene 1A1C2v
1758 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1759 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1760 C2Br4 tetrabromoethene   
1761 CF3OF Trifluoromethylhypofluorite 1A'Cs
1762 SiF5- silicon pentafluoride anion   
1763 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1764 PF5 Phosphorus pentafluoride 1A1'D3h
1765 AsF5 Arsenic pentafluoride 1A1'D3h
1766 SF5 Sulfur pentafluoride 2A1C4v
1767 SF5+ pentafluoro sulfur cation 1A1'D3h
1768 BrF5 bromine pentafluoride 1A1C4v
1769 ClF5 chlorinepentafluoride 1A1C4v
1770 CF3CHO trifluoroacetaldehyde 1A'Cs
1771 CCl3CHO trichloroacetaldehyde 1A'Cs
1772 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1773 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1774 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1775 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1776 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1777 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1778 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1779 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1780 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1781 CF3COOH trifluoroacetic acid 1A'Cs
1782 C4H3ClO Furan, 2-chloro 1A'Cs
1783 C4H3ClO Furan,3-chloro 1A'Cs
1784 C4H8O2 Butanoic acid 1AC1
1785 C6H5CH2 benzyl radical 2B1Cs
1786 C7H7 cycloheptatrienyl radical 2A2C2v
1787 C7H7+ cycloheptatrienyl cation 1A1'D7h
1788 C7H8 Norbornadiene 1A1C2v
1789 C7H12 Norbornane 1A1C2v
1790 C7H14 cycloheptane 1AC2
1791 C7H16 2-methylhexane 1AC1
1792 C7H16 heptane 1A1C2v
1793 CH(CN)3 tricyanomethane   
1794 HN=C=C(CN)2 Dicyanoketenimine   
1795 C6H13N 2-Methylpiperidine 1AC1
1796 C6H13N cyclohexanamine 1AC1
1797 C6H15N triethylamine 1AC3
1798 C4H2O3 Maleic Anhydride 1A1C2v
1799 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1800 C5H4O2 furfural 1A'OCCO cis
1801 C5H4O2 furfural 1A'OCCO trans
1802 C6H6O 2,5-Cyclohexadienone 1A1C2v
1803 HO2CCHNH2CH2OH Serine 1AC1
1804 C5H8O2 Acetylacetone 1AC2
1805 C7H10 Norbornene   
1806 C6H10O cyclohexanone 1A'Cs
1807 C6H12O Oxepane   
1808 C3H7OC3H7 di-n-propyl ether 1A1C2v
1809 C3H7OC3H7 di-n-propyl ether 1AC2
1810 F2CCCF2 tetrafluoroallene   
1811 CF3COO- trifluoro acetate anion 1A'Cs
1812 CF3COF trifluoroacetyl fluoride 1A'Cs
1813 PF6 Hexafluorophosphate neutral 2B2C2v
1814 PF6- Hexafluorophosphate ion 1A1GOh
1815 SF6 Sulfur Hexafluoride 1A1GOh
1816 SeF6 Selenium hexafluoride 1A1GOh
1817 SF5Cl sulfur chloropentafluoride 1A1C4v
1818 CF3CHF2 pentafluoroethane 1A'Cs
1819 C6H5F Fluorobenzene 1A1C2v
1820 C6H5Cl chlorobenzene 1A1C2v
1821 C6H5Br bromobenzene 1A1C2v
1822 C8H6 Calicene 1A1C2v
1823 C6H5CCH phenylacetylene 1A1C2v
1824 C8H6 benzocyclobutadiene 1A1C2v
1825 C8H6 Pentalene 1AgC2h
1826 C6H5CHCH2 Styrene 1A'Cs
1827 C8H8 cubane 1A1GOh
1828 C8H8 cyclooctatetraene 1A1D2d
1829 C6H5CH2CH3 Ethylbenzene 1A'Cs
1830 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1831 C8H14 Bicyclo[2.2.2]octane 1A1D3
1832 C8H16 cyclooctane 1A1D4d
1833 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1834 C6H5CN phenyl cyanide 1A1C2v
1835 C6H12N2 Triethylenediamine 1A1'D3h
1836 C6H12N2 Triethylenediamine 1A1D3
1837 S4N4 Tetrasulfur tetranitride   
1838 S8 Octasulfur 1A1D4d
1839 C6H4O2 parabenzoquinone 1AgD2h
1840 C6H5CHO benzaldehyde 1A'Cs
1841 C6H5OCH3 Anisole 1A'Cs
1842 C5H9NO2 Proline 1AC1
1843 C6H12O2 Methyl pivalate 1AC1
1844 C6H12O2 Hexanoic acid 1A1Cs
1845 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1846 C4F4 tetrafluorcyclobutadiene 1AGC2h
1847 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1848 CF3CF2Cl pentafluorochloroethane 1A'Cs
1849 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1850 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1851 C2F6 hexafluoroethane 1A1gD3d
1852 C2Cl6 hexachloroethane 1A1gD3d
1853 C6H4F2 orthodifluorobenzene 1A1C2v
1854 C6H4F2 1,4-difluorobenzene 1AgD2h
1855 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1856 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1857 C6H4Cl2 1,4-dichlorobenzene   
1858 C6H5NO nitrosobenzene 1A'Cs
1859 C9H8 Indene 1A'Cs
1860 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1861 C9H12 n-propyl benzene 1A'Cs
1862 C9H20 Nonane 1A1C2v
1863 C(CN)4 tetracyanomethane 1A1Td
1864 C5H4N4 purine 1ACs
1865 C8H7N Indole 1A'Cs
1866 C3H3N3O3 cyanuric acid 1A1'D3h
1867 C6H5COOH benzoic acid 1A'Cs
1868 CH3COC6H5 acetophenone 1AC1
1869 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1870 C3F6 hexafluoropropene   
1871 C6H3F3 Benzene trifluoride 123 1A1C2v
1872 C8H18O 1-Octanol   
1873 C10H8 Azulene 1A1C2v
1874 C10H8 naphthalene 1AgD2h
1875 C10H10 bullvalene   
1876 C10H16 adamantane 1A1Td
1877 C6N4 Tetracyanoethylene 1AGD2h
1878 C10H22 Decane 1AGC2h
1879 C4F6 perfluorobutadiene 1AgC2h
1880 C4F6 perfluorobutadiene 1AC2
1881 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1882 C3F8 perfluoropropane 1A1C2v
1883 B12H12-- Dodecahydrododecaborate(2-)   
1884 C12H8 biphenylene 1AgD2h
1885 C12H10 biphenyl 1AD2
1886 C12H10 Heptalene 1AC2
1887 C6H12O6 Inositol 1A1GD3d
1888 C6F6 hexafluorobenzene 1A1GD6h
1889 S2F10 disulphur decafluoride   
1890 C13H10 Fluorene   
1891 C14H10 Anthracene 1AgD2h
1892 C14H14 Bibenzyl 1AC2
1893 C12H10N2 azobenzene 1AGC2h
1894 C6H5COC6H5 benzophenone 1AC2
1895 C16H10 Pyrene 1AgD2h
1896 C19H16 Triphenylmethane 1AC3
1897 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 HD Deuterium hydride hd  
5 HeH Helium hydride heh  
6 K Potassium atom k  
7 K- Potassium atom anion k-  
8 K+ Potassium atom cation k+  
9 Cu Copper atom cu  
10 Cu- Copper atom anion cu-  
11 Cu+ Copper atom cation cu+  
12 KH Potassium hydride kh  
13 KH+ Potassium hydrogen cation kh+  
14 CuH Copper monohydride cuh  
15 Ca- Calcium atom anion ca-  
16 Ca+ Calcium atom cation ca+  
17 Zn Zinc atom zn  
18 Zn- Zinc atom anion zn-  
19 Zn+ Zinc atom cation zn+  
20 ZnH Zinc monohydride znh  
21 CaH2 Calcium Hydride cah2  
22 ZnH2 Zinc hydride znh2  
23 Ti Titanium atom ti  
24 Ti- Titanium atom anion ti-  
25 Ti+ Titanium atom cation ti+  
26 Sn Tin atom sn  
27 Sn+ Tin cation sn+  
28 SnH4 Stannane snh4  
29 Sb Antimony atom sb  
30 SbH Antimony monohydride sbh  
31 SbH3 Stibine sbh3  
32 Cr Chromium atom cr  
33 Te Tellurium atom te  
34 Te+ Tellurium atom cation te+  
35 TeH Telluryl radical teh  
36 H2Te Hydrogen Telluride h2te  
37 Mn Manganese atom mn  
38 I Iodine atom iodine  
39 I- Iodine atom anion iodine-  
40 I+ Iodine atom cation iodine+  
41 HI Hydrogen iodide hi  
42 HI+ Hydrogen iodide cation hi+  
43 H2I+ Iodonium h2i+  
44 Fe Iron atom fe  
45 Xe Xenon atom xe  
46 XeH+ Xenon, protonated xeh+  
47 Co Cobalt atom cobalt  
48 Ni Nickel atom ni  
49 LiK Lithium Potassium lik  
50 NaK Sodium Potassium nak  
51 NaK+ Sodium Potassium diatomic cation nak+  
52 K2 Potassium diatomic k2  
53 Cu2 Copper diatomic cu2  
54 ZnCH2 Zinc methylene znch2  
55 CuCH3 monomethyl copper cuch3  
56 ZnCH3 Zinc monomethyl znch3  
57 TiN Titanium mononitride tin  
58 SbN Antimony nitride sbn  
59 KO Potassium monoxide ko  
60 KO+ Potassium monoxide cation ko+  
61 CuO Copper Monoxide cuo  
62 BeS beryllium sulfide bes  
63 MgS magnesium sulfide mgs  
64 ZnO zinc monoxide zno  
65 TeO Tellurium monoxide teo  
66 Te2 Tellurium diatomic te2  
67 NaOH sodium hydroxide naoh  
68 KOH Potassium hydroxide koh  
69 MgOH magnesium hydroxide mgoh  
70 CaOH Calcium monohydroxide caoh  
71 H2ONH3 Water Ammonia Dimer h2onh3  
72 KF Potassium Fluoride kf  
73 KCl Potassium Chloride kcl  
74 CuF Copper monofluoride cuf  
75 CuCl Copper monochloride cucl  
76 NaBr Sodium Bromide nabr  
77 KBr Potassium Bromide kbr  
78 LiI Lithium Iodide lii  
79 NaI Sodium Iodide nai  
80 KI Potassium Iodide ki  
81 BeF Beryllium monofluoride bef  
82 BeCl beryllium monochloride becl  
83 MgF Magnesium monofluoride mgf  
84 CaF Calcium monofluoride caf  
85 MgCl magnesium monochloride mgcl  
86 CaCl calcium monochloride cacl  
87 ZnF- Zinc monofluoride anion znf-  
88 ZnF+ Zinc monofluoride cation znf+  
89 ZnCl Zinc monochloride zncl  
90 AlI Aluminum monoiodide ali  
91 SbF Antimony monofluoride sbf  
92 SbCl Antimony monochloride sbcl  
93 IO Iodine monoxide io  
94 ClF- clorine monofluoride anion clf-  
95 IF Iodine monofluoride if  
96 ICl Iodine monochloride icl  
97 IBr Iodine monobromide ibr  
98 I2 Iodine diatomic i2  
99 I2+ Iodine diatomic cation i2+  
100 HOI Hypoiodous acid hoi  
101 FHF Hydrogen difluoride fhf  
102 H2F2 Hydrogen fluoride dimer h2f2  
103 CH3I methyl iodide ch3i  
104 SiH3I Silyl Iodide sih3i  
105 Zn(CH3)2 dimethyl zinc dmz  
106 KCN Potassium cyanide kcn  
107 CuCN Copper cyanide cucn  
108 HCNN diazomethyl radical hcnn  
109 NH2BHNH2 diaminoborane nh2bhnh2  
110 NH2CH2NH3+ diaminoethane, protonated pdam  
111 SCTe Carbon sulfide Telluride scte  
112 TeO2 Tellurium Dioxide teo2  
113 CS2H+ Carbon disulfide, protonated cs2h+  
114 HNNO nitrosoazane hnno  
115 CH3CO- Acetyl anion ch3co-  
116 NH3CHO+ Formamide, N-Protonated nh3cho+  
117 H2OH2CO water formaldehyde dimer h2oh2co  
118 CH3OHH2O methanol water dimer ch3ohh2o  
119 H2OCH3OH water methanol dimer h2och3oh  
120 ZnF2 Zinc difluoride znf2  
121 ICN Cyanogen iodide icn  
122 MgCl2 Magnesium dichloride mgcl2  
123 ZnCl2 Zinc dichloride zncl2  
124 CaF2 Calcium difluoride caf2  
125 INO Nitrosyl iodide ino  
126 FOO Dioxygen monofluoride radical foo  
127 I3- triiodide i3-  
128 CH2FI fluoroiodomethane ch2fi  
129 CH2ClI chloroiodomethane ch2cli  
130 CH2BrI bromoiodomethane ch2bri  
131 CH2I2 Diiodomethane ch2i2  
132 CH2CHF+ fluoroethene cation ch2chf+  
133 C2H3I Vinyl iodide c2h3i  
134 CH3SiFH2 fluoromethylsilane ch3sifh2  
135 C2H5I Ethyl iodide c2h5i  
136 XeF2 Xenon difluoride xef2  
137 B(CH3)3 trimethylborane bme3  
138 SiH(CH3)3 trimethylsilane trimsi  
139 C3H7N Azetidine azet  
140 Li2O2 dilithium dioxide li2o2  
141 K2O2 dipotassium dioxide k2o2  
142 TeO3 Tellurium trioxide teo3  
143 C2H2CO cyclopropenone c2h2co  
144 HCCCHO 2-propynal hcccho  
145 C2H2O2+ Ethanedial cation c2h2o2+  
146 H2CS3 thiocarbonic acid h2cs3  
147 C2H3NO Nitrosoethylene c2h3no  
148 C3H4O 2-Propyn-1-ol c107197  
149 C3H4O Methylketene c6004440  
150 NH2CONH2+ Urea cation urea+  
151 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
152 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
153 HCOOHH2O Formic acid water dimer hcoohh2o  
154 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
155 CH3COHCH3+ acetone, protonated acetoneh+  
156 H2OCH3OCH3 water dimethylether dimer h2och3och3  
157 Na2F2 Sodium Fluoride Dimer na2f2  
158 Na2Cl2 Disodium dichloride na2cl2  
159 AlBr3 Aluminum Bromide albr3  
160 ClO3 Chlorine trioxide clo3  
161 BrO3- Bromate anion bro3-  
162 SbF3 Antimony Trifluoride sbf3  
163 SbCl3 Antimony Trichloride sbcl3  
164 AsBr3 Arsenic tribromide asbr3  
165 NI3 Nitrogen triiodide ni3  
166 PI3 Phosphorus triiodide pi3  
167 IF3 iodone trifluoride if3  
168 CHF2I difluoroiodomethane chf2i  
169 CHFClI fluorochloroiodomethane chfcli  
170 CHCl2I dichloroiodomethane chcl2i  
171 CHI3 Iodoform chi3  
172 C2H2Br2 1,1-dibromoethene c2h2br2  
173 CH2FCHO Fluoroacetaldehyde ch2fcho  
174 CH2CFCH3 2-fluoropropene 2fpro  
175 C3H9O+ trimethyl oxonium cation c3h9o+  
176 C5H6 1-Buten-3-yne, 2-methyl- c78808  
177 C5H6 3-Penten-1-yne, (E)- c2004695  
178 C5H6 3-Penten-1-yne, (Z)- c1574409  
179 C5H6 Cyclopropylacetylene c6746947  
180 C5H7 1,3-pentadienyl radical pdyl  
181 C5H8 1,2-Butadiene, 3-methyl- c598254  
182 C5H8 1,2-Pentadiene c591957  
183 C5H8 1,3-Butadiene, 2-methyl- c78795  
184 C5H8 1,3-Pentadiene, (E)- c2004708  
185 C5H8 2,3-Pentadiene c591968  
186 CH3CCCH2CH3 2-Pentyne 2pentyne  
187 C5H10 1-Butene, 2-methyl- c563462  
188 C5H10 2-Pentene, (E)- c646048  
189 C5H10 2-Pentene, (Z)- c627203  
190 C5H10 Cyclopentane c287923  
191 C5H11 2-Methylbut-2-yl radical c4348350  
192 C5H12 Butane, 2-methyl- buta2  
193 C5H12 Pentane pentane  
194 C5H12 Propane, 2,2-dimethyl- neopentane  
195 C2H3N3 1H-1,2,4-Triazole c288880  
196 C3H4N2 1H-Pyrazole 1hpyraz  
197 C4H5N (E)-2-Butenenitrile c627269  
198 C4H5N (Z)-2-Butenenitrile c1190767  
199 C4H5N 2H-pyrrole pyrrole2  
200 C4H5N 3H-pyrrole pyrrole3  
201 C4H5N Cyclopropanecarbonitrile c5500210  
202 CH2CHCH2CN Allylcyanide ch2chch2cn  
203 C3H6N2 3-Aminopropionitrile c151188  
204 C5H8 Spiropentane c157404  
205 C4H9N Cyclobutylamine cbam  
206 C3H10N2 1,2-Diaminopropane diampr12  
207 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
208 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
209 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
210 CaCO3 Calcium Carbonate caco3  
211 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
212 H2SO4 Sulfuric acid h2so4  
213 CH3C(O)OO acetyl peroxy radical ch3coo2  
214 CH3NO3 Methyl nitrate ch3no3  
215 C4H4O+ Furan cation furan+  
216 C4H4S Thiophene furans  
217 C3H4O2 β–Propiolactone beta  
218 C3H4O2 2-Propenoic acid propenoic2  
219 CH2CHCONH2 Acrylamide c79061  
220 CH5N3S Hydrazinecarbothioamide c79196  
221 C4H6O Furan, 2,3-dihydro- furan23h  
222 CHOCHCHCH3 2-Butenal butenal2  
223 C4H6S Thiophene, 2,3-dihydro- thiop23h  
224 C2H6N2O Urea, methyl- c598505  
225 C3H7NO Propanamide propanam  
226 C2H3OC2H5 Ethene, ethoxy- c109922  
227 C4H8O Furan, tetrahydro- thf  
228 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
229 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
230 CHOCH2CH2CH3 Butanal butanal  
231 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
232 C3H8O2 Methane, dimethoxy- c109875  
233 C3H8O2 Propylene glycol c57556  
234 C3H8S2 1,3-Propanedithiol c109808  
235 C4H10O 2-Butanol, (.+/-.)- butanol2  
236 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
237 C4H10O Propane, 2-methoxy- c598538  
238 C4H10O+ 1-Butanol cation butanol1+  
239 C2H5SC2H5 Diethyl sulfide etset  
240 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
241 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
242 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
243 FNO3 Fluorine nitrate fno3  
244 TiCl4 Titanium tetrachloride ticl4  
245 ClFO3 Perchloryl fluoride clfo3  
246 SO2Cl2 Sulfuryl chloride so2cl2  
247 F3NO Nitrogen trifluoride oxide f3no  
248 F3PO Phosphoryl fluoride pf3o  
249 Cl3PO Phosphoryl chloride pcl3o  
250 CF4 Carbon tetrafluoride cf4  
251 SiF4 Silicon tetrafluoride sif4  
252 CFCl3 Trichloromonofluoromethane cfcl3  
253 CCl4+ Carbon tetrachloride cation ccl4+  
254 SiCl4 Silane, tetrachloro- sicl4  
255 CF3I trifluoroiodomethane cf3i  
256 CCl3I trichloroiodomethane ccl3i  
257 CFClBrI fluorochlorobromoiodomethane cfclbri  
258 CF2I2 difluorodiiodomethane cf2i2  
259 CCl2I2 dichlorodiiodomethane ccl2i2  
260 CBr3I tribromoiododmethane cbr3i  
261 CI4 tetraiodomethane ci4  
262 SiI4 silicon tetraiodide sii4  
263 CHClCCl2 Trichloroethylene chclccl2  
264 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
265 HSO3F Fluorosulfonic acid hso3f  
266 CHClCCHCl 1,3-dichloroallene chclcchcl  
267 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
268 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
269 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
270 NH3BCl3 Amminetrichloroboron nh3bcl3  
271 C3H5ClO Oxirane, (chloromethyl)- c106898  
272 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
273 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
274 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
275 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
276 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
277 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
278 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
279 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
280 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
281 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
282 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
283 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
284 C4H9F 1-fluorobutane butaf1  
285 CH3CHFCH2CH3 2-fluorobutane butaf2  
286 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
287 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
288 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
289 XeF4 Xenon tetrafluoride xef4  
290 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
291 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
292 C6H6 2,4-Hexadiyne hexadiyne  
293 C6H6 3,4-Dimethylenecyclobutene cb34m  
294 C6H6+ Benzene cation c6h6+  
295 C6H8 (E)-hexa-1,3,5-triene c821078  
296 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
297 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
298 C6H8 1,3-Cyclohexadiene cyhexadiene13  
299 C6H8 3-Methylenecyclopentene c930267  
300 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
301 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
302 C6H10 1,3-Hexadiene, (E)- hexdi13e  
303 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
304 C6H10 1,4-Hexadiene, (E)- hexdi14t  
305 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
306 C6H10 1-Butyne, 3,3-dimethyl- c917920  
307 C6H10 1-Hexyne hexyne1  
308 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
309 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
310 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
311 C6H10 2-Hexyne c764352  
312 C6H10 Cyclopentene, 1-methyl- c693890  
313 C6H10 Cyclopentene, 3-methyl- c1120623  
314 C6H10 Cyclopentene, 4-methyl- c1759815  
315 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
316 C6H12 (E)-3-methylpent-2-ene c616126  
317 C6H12 (Z)-3-methylpent-2-ene c922623  
318 C6H12 2,3-dimethyl-but-2-ene tmeet  
319 C6H12 3-methylenepentane c760214  
320 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
321 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
322 C6H12 Cyclopentane, methyl- c96377  
323 C6H12 Ethylcyclobutane c4806615  
324 C6H14 Butane, 2,2-dimethyl- buta22  
325 C6H14 Hexane hexane  
326 C6H14 Pentane, 2-methyl- penta2  
327 C6H14 Pentane, 3-methyl- penta3  
328 C4N2 2-Butynedinitrile c4n2  
329 C3H3N3 1,3,5-Triazine triazine135  
330 CH3N5 5-Aminotetrazole c4418615  
331 C4H4N2 1,3-Diazine diazine13  
332 C4H4N2 Pyridazine pyridazine  
333 C4H4N2 Succinonitrile c110612  
334 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
335 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
336 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
337 C5H5N E-2,4-pentadienenitrile bdcn  
338 C5H5N Pyridine pyridine  
339 C4H6N2 1H-Imidazole, 2-methyl- c693981  
340 C5H7N (E)-2-Pentenenitrile c26294984  
341 C5H7N (E)-3-Pentenenitrile c16529661  
342 C5H7N (Z)-2-Pentenenitrile c25899507  
343 C5H7N 1H-Pyrrole, 1-methyl- c96548  
344 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
345 C5H9N Butanenitrile, 2-methyl- c18936179  
346 C5H9N Pentanenitrile c110598  
347 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
348 C5H11N Cyclopentanamine cypentam  
349 C4H12N2 1,2-Butanediamine c4426486  
350 C4H12N2 2-Methyl-1,2-propanediamine c811938  
351 Li2CO3 Lithium Carbonate li2co3  
352 N2O4 Dinitrogen tetroxide n2o4  
353 C4H4O2 2(5H)-Furanone furanone  
354 C4H4O2 2-Oxetanone, 4-methylene- c674828  
355 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
356 C3H4S3 1,3-Dithiolane-2-thione c822388  
357 C4H5NO 3-Methylisoxazole isox3m  
358 C4H5NO Isoxazole, 5-methyl- c5765446  
359 C4H5NS 4-Methylthiazole c693958  
360 C5H6S Thiophene, 2-methyl- c554143  
361 C5H6S Thiophene, 3-methyl- c616444  
362 C4H6O2 2-Propenoic acid, methyl ester c96333  
363 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
364 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
365 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
366 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
367 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
368 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
369 CH6N4S Carbonothioic dihydrazide thiacarb  
370 C2H6N2O2 Dimethylnitroamine c4164287  
371 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
372 C2H6O3S Sulfurous acid, dimethyl ester c616422  
373 C4H7NO Methacrylamide c79390  
374 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
375 HCONH2CN2H4 formamide aminomethanimine dimer d13  
376 CH3CH(CH3)ONO Isopropyl nitrite c541424  
377 NH2COOC2H5 Urethane urethane  
378 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
379 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
380 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
381 NH2CONHC2H5 Urea, ethyl- c625525  
382 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
383 C4H8O2 1,4-Dioxane dioxan14  
384 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
385 C4H8OS s-Ethyl thioacetate c625605  
386 C3H8O3 1,2,3-Propanetriol glycerin  
387 C3H8O2S (Methylsulfonyl)ethane c594434  
388 C4H9NO Butanamide c541355  
389 C4H9NO Propanamide, 2-methyl- c563837  
390 C5H10O 2-Butanone, 3-methyl- c563804  
391 C5H10O 2H-Pyran, tetrahydro- c142687  
392 C5H10O 2-Pentanone mpk  
393 C5H10O Cyclopentanol c96413  
394 C5H10O Oxetane, 3,3-dimethyl- c6921353  
395 C5H10S 3-Ethylthio-1-propene c5296628  
396 C5H10S Cyclopentanethiol c1679078  
397 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
398 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
399 C4H10O2 1,1-Dimethoxyethane c534156  
400 C4H10O2 1,3-Butanediol budiol13  
401 C4H10O2 1,4-Butanediol budiol14  
402 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
403 C4H10OS Diethyl sulfoxide c70291  
404 C4H10S2 1,4-Butanedithiol budisl14  
405 C4H11NO Diethylhydroxylamine c3710847  
406 C5H12O 1-Butanol, 2-methyl- c137326  
407 C5H12O 1-Butanol, 3-methyl- c123513  
408 C5H12O 1-Pentanol pentanol1  
409 C5H12O 2-Butanol, 3-methyl- c598754  
410 C5H12O 2-Pentanol peol2  
411 C5H12O Butane, 1-methoxy- meobu  
412 C5H12O Propane, 1-ethoxy- proet  
413 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
414 C5H12S 1-Butanethiol, 2-methyl- c1878188  
415 C5H12S 1-Butanethiol, 3-methyl- c541311  
416 C5H12S 1-Pentanethiol c110667  
417 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
418 C5H12S 2-Butanethiol, 2-methyl- c1679090  
419 C5H12S 2-Butanethiol, 3-methyl- c2084186  
420 C5H12S Butane, 1-(methylthio)- c628295  
421 C5H12S Ethyl propyl sulfide c4110503  
422 C5H12S Propane, 2-(ethylthio)- c5145993  
423 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
424 CF3CN Acetonitrile, trifluoro- cf3cn  
425 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
426 B2F4 Diboron tetrafluoride b2f4  
427 C2F4 Tetrafluoroethylene c2f4  
428 C2F4+ Tetrafluoroethylene cation c2f4+  
429 C2FCl3 fluorotrichloroethene c2fcl3  
430 C2Cl4 Tetrachloroethylene c2cl4  
431 PCl5 Phosphorus pentachloride pcl5  
432 SbCl5 Antimony pentachloride sbcl5  
433 IF5 pentafluoroiodine if5  
434 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
435 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
436 C4H8Cl2 1,4-Dichlorobutane c110565  
437 C4H8Cl2 Butane, 1,2-dichloro- c616217  
438 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
439 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
440 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
441 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
442 C5H11Cl Pentane, 1-chloro- pencl1  
443 C6H5CH3 toluene toluene  
444 C7H8 cycloheptatriene cht  
445 C7H8 Quadricyclane qucy  
446 C7H16 3-methylhexane hex3m  
447 C6H7N 2-Methylpyridine mp  
448 C6H5NH2 aniline aniline  
449 N2O5 Dinitrogen pentoxide n2o5  
450 C5H5NO 2(1H)-Pyridinone c72762006  
451 C5H5NO 2(3H)-Pyridinone c9000048  
452 C5H5NO 2(5H)-Pyridinone c9000037  
453 C5H5NO 2-Pyridinol c109104  
454 C5H5NO 3(2H)-Pyridinone c9000004  
455 C5H5NO 3(4H)-Pyridinone c9000026  
456 C5H5NO 3(6H)-Pyridinone c9000015  
457 C5H5NO 3-Pyridinol c109002  
458 C5H5NO 4(1H)-Pryidinone c9000060  
459 C5H5NO 4(3H)-Pryidinone c9000059  
460 C5H5NO 4-Pyridinol c626642  
461 C6H5OH phenol phenol  
462 C6H6O 2,4-Cyclohexadienone c24599573  
463 C6H5SH Benzenethiol phsh  
464 C4H8O2S Sulfolane sulfolane  
465 CH(C2H3)3 trivinyl methane tvm  
466 C6H12O hexanal c6h12o  
467 CF3COCl trifluoroacetyl chloride cf3cocl  
468 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
469 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
470 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
471 CCl3CHCl2 pentachloroethane ccl3chcl2  
472 CH3C6H4CH3 meta-xylene mxylene  
473 CH3C6H4CH3 paraxylene pxylene  
474 C8H18 Octane c8h18  
475 C4O4-- squarate dianion c4o4--  
476 C4H4N2O2 Uracil uracil  
477 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
478 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
479 IF7 Iodine heptafluoride if7  
480 C6H4F2 metadifluorobenzene mdfb  
481 Fe(CO)5 Iron pentacarbonyl ipc  
482 Fe(C5H5)2 ferrocene fecp2  
483 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
484 C12H8 Acenaphthylene acenaph  
485 C14H10 Phenanthrene phenanthrene  
486 C18H12 Tetracene tetracene  
487 C24H12 Coronene coronene