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 MP4 /6-311G**

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 anion 2SKh
10 He+ Helium atom cation 2SKh
11 HeH+ Helium hydride cation 1ΣC∞v
12 He2+ helium diatomic cation 2ΣuD∞h
13 Li Lithium atom 2SKh
14 Li- Lithium atom anion 1SKh
15 Li+ Lithium atom cation 1SKh
16 Na Sodium atom 2SKh
17 Na- Sodium atom anion 1SKh
18 Na+ Sodium atom cation 1SKh
19 K Potassium atom 2SKh
20 K- Potassium atom anion 1SKh
21 K+ Potassium atom cation 1SKh
22 Cu Copper atom 2SKh
23 Cu- Copper atom anion 1SKh
24 Cu+ Copper atom cation 1SKh
25 LiH Lithium Hydride 1ΣC∞v
26 LiH- lithium hydride anion 2ΣC∞v
27 LiH+ lithium hydride cation 2ΣC∞v
28 NaH sodium hydride 1ΣC∞v
29 NaH- sodium hydride anion 2ΣC∞v
30 NaH+ sodium hydride cation 2ΣC∞v
31 KH Potassium hydride 1ΣC∞v
32 KH+ Potassium hydrogen cation 2ΣC∞v
33 CuH Copper monohydride 1ΣC∞v
34 Be Beryllium atom 1SKh
35 Be- Beryllium atom anion 2PKh
36 Be+ Beryllium atom cation 2SKh
37 Mg Magnesium atom 1SKh
38 Mg- Magnesium atom anion 2PKh
39 Mg+ Magnesium atom cation 2SKh
40 Ca Calcium atom 1SKh
41 Ca- Calcium atom anion 2DKh
42 Ca+ Calcium atom cation 2SKh
43 Zn Zinc atom 1SKh
44 BeH beryllium monohydride 2ΣC∞v
45 BeH- berylium monohydride anion 1ΣC∞v
46 BeH+ beryllium monohydride cation 1ΣC∞v
47 MgH magnesium monohydride 2ΣC∞v
48 MgH- magnesium monohydride anion 1ΣC∞v
49 MgH+ magnesium monohydride cation 1ΣC∞v
50 CaH Calcium monohydride 2ΣC∞v
51 CaH+ Calcium monohydride cation 2ΣC∞v
52 TiH Titanium monohydride 4ΦC∞v
53 ZnH Zinc monohydride 2ΣC∞v
54 ZnH+ Zinc, protonated   
55 BeH2 beryllium dihydride 1ΣgD∞h
56 BeH2+ Beryllium dihydride cation 2ΣC∞v
57 BeH2+ Beryllium dihydride cation 2ΣuD∞h
58 MgH2 magnesium dihydride 1ΣgD∞h
59 CaH2 Calcium Hydride 1ΣgD∞h
60 ZnH2 Zinc hydride 1ΣgD∞h
61 B Boron atom 2PKh
62 B Boron atom 4PKh
63 B- Boron atom anion 3PKh
64 B+ Boron atom cation 1SKh
65 Al Aluminum atom 2PKh
66 Al- Aluminum atom anion 3PKh
67 Al+ Aluminum atom cation 1SKh
68 Sc Scandium atom 2DKh
69 Sc+ Scandium cation 3DKh
70 Ga Gallium atom 2P 
71 Ga- Gallium atom anion 3POh
72 Ga+ Gallium atom cation 1S 
73 BH Boron monohydride 1ΣC∞v
74 BH Boron monohydride 3ΠC∞v
75 BH- boron monohydride anion 2ΠC∞v
76 BH- boron monohydride anion 4ΣC∞v
77 BH+ boron monohydride cation 2ΣC∞v
78 AlH- aluminum monohydride anion 2ΠC∞v
79 AlH+ aluminum monohydride cation 2ΣC∞v
80 ScH Scandium monohydride 1ΣC∞v
81 ScH+ Scandium monohydride cation 2ΣC∞v
82 GaH Gallium monohydride 1ΣC∞v
83 GaH+ Gallium monohydride cation 2ΣC∞v
84 BH2- boron dihydride anion 3B1C2v
85 BH2- boron dihydride anion 1A1C2v
86 BH2+ Boron dihydride cation 1ΣgD∞h
87 AlH2- aluminum dihydride anion 1A1C2v
88 AlH2+ aluminum dihydride cation 1ΣgD∞h
89 BH3 boron trihydride 1A1'D3h
90 BH3- boron trihydride anion 2A2"D3h
91 BH3+ boron trihydride cation 2E'D3h
92 BH3+ boron trihydride cation 2B2C2v
93 BH3+ boron trihydride cation  C2v
94 AlH3 aluminum trihydride 1A1'D3h
95 AlH3- aluminum trihydride anion 2A2"D3h
96 AlH3- aluminum trihydride anion  C3v
97 AlH3+ aluminum trihydride cation 2ED3h
98 AlH3+ aluminum trihydride cation 2A1C2v
99 ScH3 Scandium trihydride 1A1'D3h
100 ScH3 Scandium trihydride 1A1C3v
101 GaH3 Gallium trihydride 1A1'D3h
102 BH4 borohydride 2B2C2v
103 BH4- borohydride anion 1A1Td
104 AlH4- Aluminum tetrahydride anion 1A1Td
105 C Carbon atom 3P0Kh
106 C Carbon atom 3P1Kh
107 C- Carbon atom anion 4SKh
108 C- Carbon atom anion 2DKh
109 C+ Carbon atom cation 2PKh
110 Si Silicon atom 3PKh
111 Si Silicon atom 1SKh
112 Si- Silicon atom anion 4SKh
113 Si+ Silicon atom cation 2PKh
114 Ti Titanium atom 3FKh
115 Ge Germanium atom 3PKh
116 Ge- Germanium anion 4SKh
117 Ge+ Germanium cation 2PKh
118 CH Methylidyne 4Σ-C∞v
119 CH- methylidyne anion 3ΣC∞v
120 CH+ Methylidyne cation 1ΣC∞v
121 SiH Silylidyne 2ΠC∞v
122 SiH- silicon monohydride anion 3ΣC∞v
123 SiH+ silicon monohydride cation 1ΣC∞v
124 GeH germylidene 2ΠC∞v
125 GeH+ Germaniun monohyrdide cation 1ΣC∞v
126 CH2 Methylene 3B1C2v
127 CH2 Methylene 3ΣGD∞h
128 CH2 Methylene 1A1C2v
129 CH2- methylene anion 2B1C2v
130 CH2+ methylene cation 2A1C2v
131 CH2+ methylene cation 2ΠD∞h
132 SiH2 silicon dihydride 3B1C2v
133 SiH2- silicon dihydride anion 2B1C2v
134 SiH2+ silicon dihydride cation 2A1C2v
135 GeH2 germylene 1A1C2v
136 GeH2- germylene anion 2B1C2v
137 CH3 Methyl radical 2A1D3h
138 CH3- methyl anion 1A1C3v
139 CH3+ methyl cation 1A1'D3h
140 SiH3 Silyl radical 2A1C3v
141 SiH3- Silyl anion 1A1C3v
142 SiH3+ Silyl cation 1A1'D3h
143 GeH3 Germyl radical 2A1C3v
144 GeH3+ germyl cation 1A1'D3h
145 CD4 methane-d4 1A1Td
146 CH2D2 methane-d2 1A1C2v
147 CH3D methane-d 1A1C3v
148 CH4 Methane 1A1Td
149 CH4- Methane anion 2A1Td
150 CH4- Methane anion 2A1C3v
151 CH4+ Methane cation 2B1C2v
152 CH4+ Methane cation 2T2Td
153 CH4+ Methane cation 2B2D2d
154 CHD3 methane-d3 1A1C3v
155 SiH2D2 silane-d2   
156 SiH4 Silane 1A1Td
157 GeH4 Germane 1A1Td
158 SiH5+ Silane, protonated   
159 N Nitrogen atom 4SKh
160 N Nitrogen atom 2DKh
161 N- Nitrogen atom anion 3SKh
162 N+ Nitrogen atom cation 3PKh
163 P Phosphorus atom 4SKh
164 P- Phosphorus atom anion 3PKh
165 P+ Phosphorus atom cation 3PKh
166 V Vanadium atom 4FKh
167 V+ Vanadium atom cation 5DKh
168 As Arsenic atomic 4SKh
169 As- Arsenic anion 3PKh
170 As+ Arsenic cation 3PKh
171 NH Imidogen 1Σ+C∞v
172 NH- Imidogen anion 2ΠC∞v
173 NH+ imidogen cation 2ΠC∞v
174 PH phosphorus monohydride 3Σ-C∞v
175 PH phosphorus monohydride 1ΔC∞v
176 PH- phosphorus monohydride anion 2ΠC∞v
177 PH+ phosphorus monohydride cation 2ΠC∞v
178 AsH Arsenic monohydride 3ΣC∞v
179 AsH Arsenic monohydride 1ΣC∞v
180 AsH+ Arsenic monohydride cation 2ΠC∞v
181 NH2 Amino radical 2B1C2v
182 NH2- amino anion 1A1C2v
183 NH2+ Amino cation 3B1C2v
184 NH2+ Amino cation 1A1C2v
185 PH2- Phosphino anion 1A1C2v
186 PH2+ Phosphino cation 1A1C2v
187 AsH2 Arsenic dihydride 2A1C2v
188 AsH2+ Arsenic dihydride cation 1A1C2v
189 NH3 Ammonia 1A1C3v
190 NH3- Ammonia anion 2A1C3v
191 NH3+ ammonia cation 2A2"D3h
192 PH3 Phosphine 1A1C3v
193 PH3+ Phosphine cation 2A1C3v
194 AsH3 Arsine 1A1C3v
195 NH4 Ammonium radical   
196 NH4+ ammonium cation 1A1Td
197 PH4 Phosphoranyl radical   
198 PH4+ phosphonium cation   
199 O Oxygen atom 3SKh
200 O- Oxygen atom anion 2PKh
201 O+ Oxygen atom cation 4SKh
202 S Sulfur atom 3PKh
203 S Sulfur atom   
204 S- Sulfur atom anion 2PKh
205 S+ Sulfur atom cation 4SKh
206 Se Selenium atom 3PKh
207 Se- Selenium atom anion 2PKh
208 Se+ Selenium atom cation 4SKh
209 OH Hydroxyl radical 2ΠC∞v
210 OH- hydroxide anion 1ΣC∞v
211 OH+ hydoxyl cation 3ΣC∞v
212 OH+ hydoxyl cation 1ΣC∞v
213 HS Mercapto radical 2ΠC∞v
214 HS- mercapto anion 1ΣC∞v
215 HS+ sulfur monohydride cation 3ΣC∞v
216 CrH Chromium hydride 6ΣC∞v
217 CrH+ Chromium hydride cation 5ΣC∞v
218 HSe Selenium monohydride 2ΠC∞v
219 HSe- selenium monohydride anion 1ΣC∞v
220 HSe+ selenium monohydride cation 3ΣC∞v
221 HSe+ selenium monohydride cation 1ΣC∞v
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 H2S Hydrogen sulfide 1A1C2v
228 H2S- Hydrogen sulfide anion 2A'Cs
229 H2S+ Hydrogen sulfide cation 2B1C2v
230 H2Se Hydrogen selenide 1A1C2v
231 H2Se+ Hydrogen selenide cation 2B1C2v
232 H3O+ hydronium cation 1A1C3v
233 H3S+ Sulfonium cation 1A1C3v
234 H3Se+ Hydrogen Selenide, protonated 1A1C3v
235 F Fluorine atom 2PKh
236 F- Fluorine atom anion 1SKh
237 F+ Fluorine atom cation 3SKh
238 F+ Fluorine atom cation 1DKh
239 Cl Chlorine atom 2PKh
240 Cl- Chlorine atom anion 1SKh
241 Cl+ Chlorine atom cation 3PKh
242 Cl+ Chlorine atom cation 1DKh
243 Br Bromine atom 2PKh
244 Br- Bromine atom anion 1SKh
245 Br+ Bromine atom cation 3PKh
246 DF Hydrofluoric acid-d 1ΣC∞v
247 HF Hydrogen fluoride 1ΣC∞v
248 HF- hydrogen fluoride anion 2ΣC∞v
249 HF+ hydrogen fluoride cation 2ΠC∞v
250 HCl Hydrogen chloride 1ΣC∞v
251 HCl- hydrogen chloride anion 2ΣC∞v
252 HCl+ hydrogen chloride cation 2ΠC∞v
253 HBr hydrogen bromide 1ΣC∞v
254 HBr- hydrogen bromide anion 2ΣC∞v
255 HBr+ hydrogen bromide cation 2ΠC∞v
256 H2F+ dihydrogen fluoride cation 1A1C2v
257 H2Cl+ dihydrogen monochloride cation 1A1C2v
258 H2Br+ protonated hydrogen bromide 2A1C2v
259 Ne Neon atom 1SKh
260 Ne Neon atom   
261 Ne- Neon atom anion 2SKh
262 Ne+ Neon atom cation 2PKh
263 Ar Argon atom 1SKh
264 Ar- Argon atom anion 2SKh
265 Ar+ Argon atom cation 2PKh
266 Kr Krypton atom 1SKh
267 Kr+ Krypton cation 2PKh
268 HeLi+ Helium Lithium cation   
269 NeH neon hydrogen 2ΣC∞v
270 NeH+ neon hydrogen cation 1ΣC∞v
271 ArH+ Argon hydride cation 1ΣC∞v
272 KrH+ Protonated Krypton 1ΣC∞v
273 H2Ar H2 Ar dimer 1ΣC∞v
274 Li2 Lithium diatomic 1ΣgD∞v
275 Li2- lithium diatomic anion 2ΣuD∞h
276 Li2+ lithium diatomic cation 2ΣgD∞h
277 NaLi- lithium sodium anion 2ΣC∞v
278 NaLi+ lithium sodium cation 2ΣC∞v
279 LiK Lithium Potassium 1ΣC∞v
280 Na2 Sodium diatomic 1ΣgD∞h
281 Na2- sodium diatomic anion 2ΣuD∞h
282 Na2+ sodium diatomic cation 2ΣgD∞h
283 NaK Sodium Potassium 1ΣC∞v
284 NaK+ Sodium Potassium diatomic cation 1
285 K2 Potassium diatomic 1ΣgD∞h
286 LiBe Lithium Beryllium 2ΣC∞v
287 LiMg Lithium magnesium 2ΣC∞v
288 NaBe Sodium Beryllium 2ΣC∞v
289 NaMg Sodium Magnesium 2ΣC∞v
290 Be2 Beryllium diatomic 1ΣgD∞h
291 Be2 Beryllium diatomic 3ΠgD∞h
292 Be2- Beryllium diatomic anion 2ΠuD∞h
293 Be2+ Beryllium diatomic cation 2ΣuD∞h
294 BeMg Beryllium Magnesium 1ΣC∞v
295 Mg2 Magnesium diatomic 1ΣgD∞h
296 Mg2- magnesium diatomic anion 2ΠUD∞h
297 Mg2+ magnesium diatomic cation 2ΣuD∞h
298 Ca2 Calcium diatomic 1ΣGD∞h
299 LiB Lithium boride 3ΠC∞v
300 LiAl Lithium Aluminum   
301 NaAl Sodium aluminum 1ΣC∞v
302 BeB Beryllium monoboride 2ΠC∞v
303 B2 Boron diatomic 3ΣgD∞h
304 B2 Boron diatomic 1ΣgD∞h
305 B2 Boron diatomic 5ΣuD∞h
306 B2- Boron diatomic anion 4ΣgD∞h
307 B2+ Boron diatomic cation 2ΠD∞h
308 BAl Boron Aluminum 3ΣC∞v
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 Si2 Silicon diatomic 1ΣgD∞h
346 Si2- silcon diatomic anion 2ΣgD∞h
347 Si2+ silcon diatomic cation 2ΠD∞h
348 GeC Germanium monocarbide 1ΣC∞v
349 GeC Germanium monocarbide   
350 SiGe Silicon Germanium   
351 Ge2 Germanium diatomic 3ΣgD∞h
352 C2H Ethynyl radical 2ΣC∞v
353 C2H- Ethynyl anion 1ΣC∞v
354 C2H+ Ethynyl cation 3ΠC∞v
355 C2H+ Ethynyl cation 1ΣC∞v
356 ZnCH2 Zinc methylene 3B1C2v
357 ZnCH2 Zinc methylene 1A1C2v
358 ZnCH2 Zinc methylene 1A'Cs
359 C2H2 Acetylene 1ΣgD∞h
360 C2H2+ acetylene cation 2ΠuD∞h
361 C2H2+ acetylene cation   
362 CCH2 vinylidene 3B2C2v
363 H2CC- vinylidene anion   
364 HCCH- acetylene anion   
365 HCCH- acetylene anion   
366 CH3Li methyl lithium 1A1C3v
367 ZnCH3 Zinc monomethyl 2A1C3v
368 CH2BH methyleneborane 1A1C2v
369 C2H3 vinyl 2A'Cs
370 C2H3- vinyl anion 1A'Cs
371 C2H3+ vinyl cation 1A1C2V bridging H
372 C2H3+ vinyl cation 1A1C2V HCCH2
373 C2H4 Ethylene 1AgD2h
374 C2H4- Ethylene anion 2B2gD2h
375 C2H4- Ethylene anion 2AgC2h
376 C2H4+ Ethylene cation 2B3uD2h
377 C2H4+ Ethylene cation 2B3D2
378 CH3CH methylmethylene 3A"Cs
379 CH2SiH2 silaethylene 1A1C2v
380 Si2H4 Disilene   
381 CH3BH2 methylborane 1A'Cs
382 C2H5 Ethyl radical 2A'Cs
383 C2H5- Ethyl anion 1A'Cs
384 C2H5+ Ethyl cation 1A1C2v
385 C2H6 Ethane 1A1gD3d
386 C2H6 Ethane 1A1'D3h
387 C2H6+ ethane cation 2BgC2h
388 Si2H6 disilane 1EuD3d
389 GeH3CH3 methyl germane 1A1C3v
390 C2H7+ Ethane, protonated 1AC2
391 LiN Lithium Nitride 3ΣC∞v
392 LiN Lithium Nitride 1ΣC∞v
393 LiN+ Lithium Nitride cation 4ΣC∞v
394 LiP Lithium monophosphide   
395 LiP Lithium monophosphide   
396 BeN Beryllium mononitride 4ΣC∞v
397 BeN Beryllium mononitride 2ΠC∞v
398 BeN- Beryllium mononitride anion 1ΣC∞v
399 BeN+ Beryllium mononitride cation 3ΣC∞v
400 BeN+ Beryllium mononitride cation 1ΣC∞v
401 MgN Magnesium Nitride   
402 MgN Magnesium Nitride   
403 BN- boron nitride anion 2ΣC∞v
404 AlN- aluminum mononitride anion 2ΣC∞v
405 AlN+ aluminum mononitride cation 2ΠC∞v
406 BP Boron monophosphide 3ΠC∞v
407 BP Boron monophosphide 1ΣC∞v
408 AlP Aluminum monophosphide 3ΣC∞v
409 AlP Aluminum monophosphide 3ΠC∞v
410 AlP Aluminum monophosphide 1ΣC∞v
411 GaN Gallium mononitride 3ΠC∞v
412 GaN Gallium mononitride 1ΣC∞v
413 GaP Gallium monophosphide 3ΣC∞v
414 GaP Gallium monophosphide 1ΣC∞v
415 GaAs Gallium arsenide 3Π 
416 GaAs Gallium arsenide 1Σ 
417 BN boron nitride 3ΠC∞v
418 BN boron nitride 1ΣC∞v
419 BN+ boron nitride cation 2ΠC∞v
420 AlN Aluminum nitride 3ΠiC∞v
421 AlN Aluminum nitride 1ΣC∞v
422 CN Cyano radical 2ΣC∞v
423 CN- cyanide anion 1ΣC∞v
424 CN+ Cyano cation 1ΣC∞v
425 CP- carbon monophosphide anion 1ΣC∞v
426 CP+ carbon monophosphide cation 3ΣC∞v
427 CP+ carbon monophosphide cation 1ΣC∞v
428 SiN- silicon mononitride anion 1ΣC∞v
429 SiN+ silicon mononitride cation 3ΠC∞v
430 SiP Silicon monophosphide 2ΠC∞v
431 SiP- Silicon monophosphide anion 1ΣC∞v
432 SiP+ Silicon monophosphide cation 3ΣC∞v
433 SiP+ Silicon monophosphide cation 1ΣC∞v
434 N2 Nitrogen diatomic 1ΣgD∞h
435 N2- nitrogen diatomic anion 2ΠgD∞h
436 N2+ diatomic nitrogen cation 2ΣgD∞h
437 PN- phosphorus nitride anion 2ΠC∞v
438 PN+ phosphorus nitride cation 2ΠC∞v
439 P2 Phosphorus diatomic 1ΣgD∞h
440 P2- phosphorus diatomic anion 2ΠgD∞h
441 P2+ phosphorus diatomic cation 2ΠUD∞h
442 AsN Arsenic mononitride 1ΣC∞v
443 AsP Arsenic monophosphide 1ΣC∞v
444 As2 Arsenic diatomic 1ΣgD∞h
445 HNB hydrogen nitrogen boron 2ΣC∞v
446 HCN Hydrogen cyanide 1ΣC∞v
447 HCN- Hydrogen cyanide anion 2A'Cs
448 HCN+ hydrogen cyanide cation 2ΠC∞v
449 HNC+ hydrogen isocyanide cation   
450 NNH+ Dinitrogen monohydride cation 1ΣC∞v
451 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
452 LiNH2 lithium amide   
453 HBNH Boranimine 1ΣC∞v
454 CNH2 Aminomethylidyne radical 2B2C2v
455 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
456 H2CN Dihydrogen cyanide radical 2B2C2v
457 H2CN+ hydrocyanonium cation 1A1C2v
458 HCNH methyleneazane 2A'CS cis
459 HCNH methyleneazane 2A'CS trans
460 HCNH+ N-protonated HCN 1ΣC∞v
461 N2H2 (E)-diazene 1AgC2h
462 N2H2 (Z)-Diazene 1A1C2v
463 N2H2+ trans-diazene cation 2AGC2h
464 CH2NH Methanimine 1A'Cs
465 CH2NH+ Methanimine cation   
466 CHNH2 aminomethylene   
467 CHNH2+ Aminocarbene cation   
468 CH2PH Phosphaethene 1A'Cs
469 BH2NH2 Boranamine   
470 CH2NH2+ methyleneamine cation 1A1C2v
471 N2H4 Hydrazine 1AC2
472 N2H4+ hydrazine cation 2AGC2h
473 CH3NH2 methyl amine 1A'Cs
474 CH3NH2+ methyl amine cation 2A'Cs
475 SiH3NH2 Silane, amino   
476 N2H5+ protonated hydrazine 1A'Cs
477 BH3PH3 borane phosphine   
478 BH3NH3 borane ammonia 1A1C3v
479 CH3NH3 methyl ammonium radical 2A1C3v
480 CH3NH3+ protonated methylamine 1A1C3v
481 CH3PH3+ methyl phosphine, protonated 1A1C3v
482 NH3NH3 Ammonia Dimer 1AgC2h
483 NH3NH3 Ammonia Dimer 1A'Cs
484 N2H7+ ammonia ammonium dimer   
485 LiO lithium oxide 2ΣC∞v
486 LiO- lithium oxide anion 3ΣC∞v
487 LiO+ lithium oxide cation 3ΣC∞v
488 LiO+ lithium oxide cation 1ΣC∞v
489 LiS Lithium monosulfide 2ΠC∞v
490 LiS+ Lithium sulfide cation 3ΣC∞v
491 NaO sodium monoxide 2ΣC∞v
492 NaO- sodium oxide anion 1ΣC∞v
493 NaO+ sodium oxide cation 3ΣC∞v
494 KO Potassium monoxide 2ΣC∞v
495 KO+ Potassium monoxide cation 3ΣC∞v
496 NaS Sodium sulfide 2ΠC∞v
497 BeO beryllium oxide 1ΣC∞v
498 BeO- Beryllium monoxide anion 2ΣC∞v
499 BeO+ Beryllium monoxide cation 2ΠC∞v
500 MgO- magnesium oxide anion 2ΣC∞v
501 MgO+ magnesium oxide cation 2ΠC∞v
502 CaO Calcium monoxide 1ΣC∞v
503 MgS- magnesium sulfide anion 2ΣC∞v
504 MgS+ magnesium sulfide cation 2ΠC∞v
505 CaS Calcium sulfide 1ΣC∞v
506 ZnS Zinc sulfide 1Σ+C∞v
507 BeS- Beryllium monosulfide anion 2ΣC∞v
508 BeS+ Beryllium monosulfide cation 2ΠC∞v
509 BO boron monoxide 2ΣC∞v
510 BO- boron monoxide anion 1ΣC∞v
511 AlO- Aluminum monoxide anion 1ΣC∞v
512 AlO+ aluminum monoxide cation 1ΣC∞v
513 BS- boron monosulfide anion 1ΣC∞v
514 BS+ boron monosulfide cation 1ΣC∞v
515 AlS- aluminum monosulfide anion 1ΣC∞v
516 AlS+ aluminum monosulfide cation 1ΣC∞v
517 ScO Scandium monoxide 2ΣC∞v
518 GaO Gallium monoxide 2ΣC∞v
519 BO+ boron monoxide cation 1ΣC∞v
520 CO Carbon monoxide 1ΣC∞v
521 CO Carbon monoxide 3ΠC∞v
522 CO- carbon monoxide anion 2ΠC∞v
523 CO+ carbon monoxide cation 2ΣC∞v
524 CS- carbon monosulfide anion 2ΠC∞v
525 CS+ carbon monosulfide cation 2ΣC∞v
526 SiO- silicon monoxide anion 2ΠC∞v
527 SiO+ silicon monoxide cation 2ΣC∞v
528 SiS- silicon monosulfide anion 2ΠC∞v
529 SiS+ silicon monosulfide cation 2ΣC∞v
530 TiO Titanium monoxide 3ΔC∞v
531 CSe- Carbon monoselenide anion 2ΠC∞v
532 CSe+ Carbon monoselenide cation 2ΣC∞v
533 GeO Germanium monoxide 1ΣC∞v
534 GeO+ Germanium monoxide cation 2ΣC∞v
535 GeS Germanium monosulfide 1ΣC∞v
536 SiSe Silicon Monoselenide   
537 SiSe+ Silicon Monoselenide cation   
538 NO Nitric oxide 2ΠC∞v
539 NO- nitric oxide anion 3ΣC∞v
540 NO- nitric oxide anion 1ΔC∞v
541 NO+ nitric oxide cation 1ΣC∞v
542 NS Mononitrogen monosulfide 2ΠC∞v
543 NS- nitrogen sulfide anion 3ΣC∞v
544 NS- nitrogen sulfide anion 1ΣC∞v
545 NS+ nitrogen sulfide cation 1ΣC∞v
546 PO Phosphorus monoxide 2ΠC∞v
547 PO- phosphorus monoxide anion 3ΣC∞v
548 PO+ phosphorus monoxide cation 1ΣC∞v
549 PS phosphorus sulfide 2ΣC∞v
550 PS- phosphorus monosulfide anion 3ΣC∞v
551 PS- phosphorus monosulfide anion 1ΣC∞v
552 PS+ phosphorus monosulfide cation 1ΣC∞v
553 VO Vanadium monoxide 4Σ- 
554 AsO Arsenic monoxide 2ΠC∞v
555 NSe Nitrogen monoselenide 2ΠC∞v
556 AsS Arsenic monosulfide 2ΠC∞v
557 PSe Phosphorus monoselenide 2ΠC∞v
558 AsSe Arsenic monoselenide 2ΠC∞v
559 O2 Oxygen diatomic 3ΣgD∞h
560 O2 Oxygen diatomic 1ΔgD∞h
561 O2- oxygen diatomic anion 2ΠD∞h
562 O2+ diatomic oxygen cation 2ΠgD∞h
563 SO Sulfur monoxide 3ΣC∞v
564 SO Sulfur monoxide 1ΣC∞v
565 SO- sulfur monoxide anion 2ΠC∞v
566 SO+ sulfur monoxide cation 2ΠC∞v
567 S2 Sulfur diatomic 3ΣgD∞h
568 S2 Sulfur diatomic 1ΣD∞h
569 S2- sulfur diatomic anion 2ΠD∞h
570 S2+ sulfur diatomic cation 2ΠD∞h
571 SeO Selenium monoxide 3ΣC∞v
572 SeO Selenium monoxide 1?C∞v
573 SeO- selenium monoxide anion 2ΠC∞v
574 SeO+ selenium monoxide cation 2ΠC∞v
575 SeS- selenium monosulfide anion 2ΠC∞v
576 Se2 Selenium diatomic 3ΣgD∞h
577 Se2 Selenium diatomic 1Σg+D∞h
578 Se2- selenium diatomic anion 2ΠD∞h
579 Se2+ selenium diatomic cation 2ΠgD∞h
580 LiOH lithium hydroxide 1ΣC∞v
581 KOH Potassium hydroxide 1ΣC∞v
582 BeOH beryllium monohydroxide 2A'Cs
583 BeOH beryllium monohydroxide 2ΣC∞v
584 CaOH Calcium monohydroxide 2Σ+C∞v
585 HBO Boron hydride oxide 1ΣC∞v
586 COH Hydroxymethylidyne   
587 COH+ Carbon Monoxide, protonated 1ΣC∞v
588 HCO- formyl anion 1A'Cs
589 HCO+ Formyl cation 1ΣC∞v
590 HCS- Thioformyl anion 1A'Cs
591 HCS+ Thioformyl cation 1ΣC∞v
592 HNO- Nitrosyl hydride anion 2A"Cs
593 HNO+ Nitrosyl hydride cation 2A'Cs
594 NOH Hydroxyimidogen 3A"Cs
595 NOH+ O-protonated nitric oxide 2A'Cs
596 HNS Sulfur imide 1A'Cs
597 HNS- Sulfur imide anion 2ACs
598 HO2 Hydroperoxy radical 2A"Cs
599 HO2- Hydroperoxy anion 1A'Cs
600 HO2+ Hydroperoxy cation 3A"Cs
601 HO2+ Hydroperoxy cation 1A'Cs
602 HSO+ Sulfur Monoxide, S-protonated   
603 SOH Sulfur Hydroxide   
604 SOH+ Sulfur Monoxide, protonated   
605 HS2 Thiosulfeno radical 2A"Cs
606 H2CO Formaldehyde 1A1C2v
607 H2CO- formaldehyde anion 2A'Cs
608 H2CO- formaldehyde anion   
609 H2CO+ formaldehyde cation 2B2C2v
610 HOCH hydroxycarbene 1A'CS trans
611 HOCH hydroxycarbene 1A'CS cis
612 H2CS Thioformaldehyde 1A1C2v
613 H2CS- thioformaldehyde anion   
614 H2CS- thioformaldehyde anion   
615 H2CS+ thioformaldehyde cation 2B2C2v
616 H2NO nitroxide 2B1C2v
617 H2NO nitroxide 2A'Cs
618 H2O2 Hydrogen peroxide 1AC2
619 H2O2 Hydrogen peroxide 1AgC2h
620 H2O2+ Hydrogen peroxide cation 2BgC2h
621 H2O2+ Hydrogen peroxide cation 2A1C2v
622 H2OO water oxide   
623 HOSH hydrogen thioperoxide   
624 H2S2 Disulfane 1AC2
625 H2S2+ hydrogen disulfide cation 2BgC2h
626 CH2OH Hydroxymethyl radical 2AC1
627 CH2OH+ hydroxymethyl cation 1A'Cs
628 CH3O- methoxy anion 1A1C3v
629 CH3O+ Methoxy cation 3A1C3v
630 H2CSH+ Thioformaldehyde, protonated 1A'Cs
631 NH2OH hydroxylamine 1A'Cs
632 NH2OH+ Hydroxylamine cation   
633 NH3O Ammonia Oxide 1A1C3v
634 H2POH Phosphinous acid 1A1'CS trans
635 H2POH Phosphinous acid 1A1'CS cis
636 H3PO Phosphine oxide 1A1C3v
637 NH2SH Thiohydroxylamine   
638 NH2SH Thiohydroxylamine   
639 NH3S sulfidoazane   
640 H3O2+ hydrogen peroxide, protonated 1A'Cs
641 CH3OH Methyl alcohol 1A'Cs
642 CH3OH- Methyl alcohol anion 2A'Cs
643 CH3OH- Methyl alcohol anion 2A'CS eclipsed
644 CH3OH+ Methyl alcohol cation 2A"Cs
645 CH3OH+ Methyl alcohol cation 2AC1
646 CH3SH Methanethiol 1A'Cs
647 CH3SH+ Methanethiol cation 2A"Cs
648 SiH3OH silanol   
649 NH2OH2+ protonated hydroxylamine   
650 NH3OH+ N-protonated hydroxylamine   
651 H2OH2O water dimer 1A'Cs
652 CH3OH2+ Methanol, protonated 1A'Cs
653 CH3SH2+ protonated methylsulfide 1A'Cs
654 H5O2+ Dihydroxonium ion 1AC2
655 LiF lithium fluoride 1ΣC∞v
656 LiCl lithium chloride 1ΣC∞v
657 LiCl- lithium chloride anion 2ΣC∞v
658 LiCl+ lithium chloride cation 2ΠC∞v
659 NaF sodium fluoride 1ΣC∞v
660 NaF- sodium fluoride anion 2ΣC∞v
661 NaF+ sodium fluoride cation 2ΣC∞v
662 NaCl Sodium Chloride 1ΣC∞v
663 NaCl- sodium chloride anion 2ΣC∞v
664 NaCl+ sodium chloride cation 2ΠC∞v
665 LiBr Lithium Bromide 1ΣC∞v
666 LiBr- lithium bromide anion 2ΣC∞v
667 LiBr+ lithium bromide cation 2ΠC∞v
668 NaBr Sodium Bromide 1ΣC∞v
669 NaBr- sodium bromide anion 2ΣC∞v
670 NaBr+ sodium bromide cation 2ΠC∞v
671 LiF- lithium fluoride anion 2ΣC∞v
672 LiF+ lithium fluoride cation 2ΠC∞v
673 BeF- Beryllium monofluoride anion 1ΣC∞v
674 BeF+ Beryllium monofluoride cation 1ΣC∞v
675 MgF- magnesium fluoride anion 1ΣC∞v
676 MgF+ magnesium fluoride cation 1ΣC∞v
677 CaF Calcium monofluoride 2ΣC∞v
678 MgCl- magnesium monochloride anion 1ΣC∞v
679 MgCl+ magnesium monochloride cation 1ΣC∞v
680 CaCl calcium monochloride 2ΣC∞v
681 TiCl Titanium Monochloride 4ΣC∞v
682 ZnF Zinc monofluoride 2ΣC∞v
683 ZnCl Zinc monochloride 2ΣC∞v
684 CaBr Calcium monobromide   
685 BeCl- beryllium monochloride anion 1ΣC∞v
686 BeCl+ beryllium monochloride cation 1ΣC∞v
687 BF Boron monofluoride 1ΣC∞v
688 BF- Boron monofluoride anion 2ΠC∞v
689 BF+ Boron monofluoride cation 2ΣC∞v
690 AlF- Aluminum monofluoride anion 2ΠC∞v
691 AlF+ Aluminum monofluoride cation 2ΣC∞v
692 BCl- boron monochloride anion 2ΠC∞v
693 BCl+ boron monochloride cation 2ΣC∞v
694 AlCl Aluminum monochloride 1ΣC∞v
695 AlCl- aluminum monochloride anion 2ΠC∞v
696 AlCl+ aluminum monochloride cation 2ΣC∞v
697 ScF Scandium monofluoride 1ΣC∞v
698 BBr Boron monobromide 1ΣC∞v
699 GaF Gallium monofluoride 1ΣC∞v
700 GaF+ Gallium monofluoride cation 2ΣC∞v
701 AlBr Aluminum monobromide   
702 GaCl Gallium monochloride 1ΣGC∞v
703 GaCl+ Gallium monochloride cation 2ΣC∞v
704 CF Fluoromethylidyne 2ΠC∞v
705 CF- carbon monofluoride anion 3ΣC∞v
706 CF- carbon monofluoride anion 1ΣC∞v
707 CF+ carbon monofluoride cation 1ΣC∞v
708 CCl- carbon monochloride anion 3ΣC∞v
709 CCl+ carbon monochloride cation 1ΣC∞v
710 SiF silicon monofluoride 2ΠC∞v
711 SiF- silicon monofluoride anion 3ΣC∞v
712 SiF+ silicon monofluoride cation 1ΣC∞v
713 SiCl- silicon monochloride anion 3ΣC∞v
714 SiCl+ silicon monochloride cation 1ΣC∞v
715 CBr Carbon monobromide 2ΠC∞v
716 GeF Germanium monofluoride 2ΠC∞v
717 GeF+ Germanium monofluoride cation 1ΣC∞v
718 GeCl Germanium monochloride 2ΠC∞v
719 GeCl+ Germanium monochloride cation   
720 SiBr Silicon monobromide 2ΠC∞v
721 SiBr+ Silicon monobromide cation   
722 NF nitrogen fluoride 1ΣC∞v
723 NF- nitrogen monofluorine anion 2ΠC∞v
724 NF+ nitrogen monofluoirde cation 2ΠC∞v
725 NCl nitrogen monochloride 3ΣC∞v
726 NCl nitrogen monochloride 1ΣC∞v
727 NCl- nitrogen monochloride anion 2ΠC∞v
728 NCl+ nitrogen monochloride cation 2ΠC∞v
729 PF phosphorus monofluoride 1ΔC∞v
730 PF- phosphorus monofluoride anion 2ΠC∞v
731 PF+ phosphorus monofluoride cation 2ΠC∞v
732 PCl phosphorus chloride 1ΣC∞v
733 PCl- phosphorus monochloride anion 2ΠC∞v
734 PCl+ phosphorus monochloride cation 2ΠC∞v
735 AsF Arsenic monofluoride 3ΣC∞v
736 AsF Arsenic monofluoride 1ΔC∞v
737 NBr nitrogen monobromide 3Σ-C∞v
738 AsCl Arsenic monochloride 3ΣC∞v
739 PBr Phosphorus monobromide   
740 FO Oxygen monofluoride 2ΠC∞v
741 FO- flourine oxide anion 1ΣC∞v
742 FO+ fluorine monoxide cation 3ΣC∞v
743 ClO- chlorine monoxide anion 1ΣC∞v
744 ClO+ chlorine monoxide cation 3ΣC∞v
745 ClO+ chlorine monoxide cation 1ΣC∞v
746 SF Monosulfur monofluoride 2ΠC∞v
747 SF- sulfur monofluoride anion 1ΣC∞v
748 SF+ sulfur monofluoride cation 3ΣC∞v
749 SF+ sulfur monofluoride cation 1ΣC∞v
750 SCl sulfur monochloride 2ΠC∞v
751 SCl- sulfur monochloride anion 1ΣC∞v
752 SCl+ sulfur monochloride cation 3ΣgC∞v
753 SCl+ sulfur monochloride cation 1ΣC∞v
754 BrO Bromine monoxide 2ΠC∞v
755 BrO- Bromine monoxide anion 1ΣC∞v
756 SeF Selenium monofluoride 2ΠC∞v
757 SeCl Selenium monochloride 2ΠC∞v
758 BrCl Bromine monochloride 1ΣC∞v
759 F2 Fluorine diatomic 1ΣgD∞h
760 F2- flourine diatomic anion 2ΣuD∞h
761 F2+ flourine diatomic cation 2ΠgD∞h
762 ClF Chlorine monofluoride 1Σ+C∞v
763 ClF- clorine monofluoride anion 2ΣC∞v
764 ClF+ clorine monofluoride cation 2ΠC∞v
765 Cl2 Chlorine diatomic 1ΣgD∞h
766 Cl2- chlorine diatomic anion 2ΣuD∞h
767 Cl2+ chlorine diatomic cation 2ΠgD∞h
768 BrF Bromine monofluoride 1ΣC∞v
769 BrF- bromine fluoride anion 2ΣC∞v
770 BrF+ bromine fluoride cation 2ΠC∞v
771 BrCl- bromine chloride anion 2ΣC∞v
772 BrCl+ bromine chloride cation 2ΠC∞v
773 Br2 Bromine diatomic 1ΣgD∞h
774 Br2- bromine diatomic anion 2ΣuD∞h
775 Br2+ bromine diatomic cation 2ΠgD∞h
776 HCF Fluoromethylene 1A'Cs
777 HCF Fluoromethylene 3A"Cs
778 HCCl Chloromethylene 1A'Cs
779 HCCl Chloromethylene 3A"Cs
780 CHBr bromomethylene 1A'Cs
781 CHBr bromomethylene 3A"Cs
782 HOCl hypochlorous acid 1A'Cs
783 HOCl+ hypochlorous acid cation   
784 HOBr Hypobromous acid 1A'Cs
785 HOBr+ Hypobromous acid cation 2A"Cs
786 F2H+ Fluorine, protonated 1A'Cs
787 FHF- Hydrogen difluoride anion 1ΣgD∞h
788 ClFH+ Chlorine fluoride, F-protonated   
789 FClH+ Chlorine fluoride, Cl-protonated   
790 Cl2H+ Chlorine, protonated 1A'Cs
791 CH2Br bromomethyl radical 2A'Cs
792 CH2Br bromomethyl radical   
793 CH2F fluoromethyl radical 2ACs
794 CH2F+ fluoromethyl cation   
795 CH2Cl+ chloromethyl cation   
796 CH2Cl chloromethyl radical 2A'Cs
797 CH2Cl chloromethyl radical 2B1C2v
798 NH2F monofluoroamine 1A'Cs
799 NH2Cl chloramine 1A'Cs
800 CH3F+ methyl fluoride cation   
801 CD3F methylfluoride-d3 1A1C3v
802 CH3F Methyl fluoride 1A1C3v
803 CD3Cl methyl chloride d3 1A1C3v
804 CH3Cl Methyl chloride 1A1C3v
805 SiH3Cl chlorosilane 1A1C1
806 CH3Br methyl bromide 1A1C3v
807 NH3Cl+ protonated monochloroammonia   
808 CH3ClH+ methyl chloride, protonated   
809 NH4Cl Ammonium chloride   
810 LiNe+ Lithium Neon cation   
811 Ne2 Neon diatomic 1ΣgD∞h
812 Ne2+ Neon diatomic cation 2ΣuD∞h
813 Ar2 Argon diatomic 1SgD∞h
814 Ar2+ Argon diatomic cation 2ΣuD∞h
815 Li3 Lithium trimer 2B2C2v
816 Li3+ Lithium trimer cation 1A1'D3h
817 C3 carbon trimer 1ΣgD∞h
818 C3 carbon trimer 1A1C2v
819 C3+ carbon trimer cation 2ΣuD∞h
820 C3H3 cyclopropenyl radical 2A'Cs
821 C3H3- Propargyl anion 1A'Cs
822 C3H3+ cyclopropenyl cation 1A1D3h
823 C3H3+ Propargyl cation 1A1C2v
824 C3H4 cyclopropene 1A1C2v
825 CH3CCH propyne 1A'C3v
826 C3H5 Allyl radical 2A2C2v
827 C3H5 Allyl radical 2A"Cs
828 C3H5+ Allyl cation 1A1C2v
829 CH3CHCH 1-propenyl radical 2A'Cs
830 Zn(CH3)2 dimethyl zinc 1A1'D3h
831 C3H6 Cyclopropane 1A1'D3h
832 CH2CHCH3 Propene 1A'Cs
833 C3H7 n-Propyl radical 2A"C1
834 C3H7+ cyclopropane, protonated   
835 CH3CHCH3 Isopropyl radical 2AC2
836 CH3CHCH3+ Isopropyl cation 1AC2
837 C3H8 Propane 1A1C2v
838 Si3H8 trisilane   
839 LiCN lithium cyanide 1ΣC*V LiCN
840 LiCN lithium cyanide 1A'Cs
841 LiCN lithium cyanide 1ΣC*V LiNC
842 NaCN Sodium Cyanide 1ΣC∞v
843 NaCN Sodium Cyanide 1ACs
844 NaCN Sodium Cyanide 1ΣC∞v
845 KCN Potassium cyanide 1ΣC∞v
846 KCN Potassium cyanide 1ΣC∞v
847 KCN Potassium cyanide 1A'Cs
848 ZnCN Zinc monocyanide 2ΣC∞v
849 ZnNC Zinc isocyanide 2ΣC∞v
850 CN2 3H-Diazirin-3-ylidene 1A1C2v
851 NCN Cyanoimidogen 3ΣgD∞h
852 NCN Cyanoimidogen 1ΣgD∞h
853 N3 azide radical 2ΠgD∞h
854 N3- azide anion 1ΣGD∞h
855 N3+ azide cation 3ΣgD∞h
856 N3+ azide cation 3ΣC∞v
857 HCCN cyanomethylene 3A"Cs
858 HCCN cyanomethylene 3ΣC∞v
859 HCCN cyanomethylene   
860 HN3 hydrogen azide 1A'Cs
861 HN3+ Hydrazoic acid cation   
862 HNCNH diiminomethane 1AC2
863 CH2N2 diazirine 1A1C2v
864 CH2NN diazomethane 1A1C2v
865 NH2CN cyanamide 1A'Cs
866 NH2CN cyanamide 1A1C2v
867 HNNNH+ 1,2-Triazadienium   
868 CH3CN Acetonitrile 1A1C3v
869 CH3CN- acetonitrile anion 2EC3v
870 CH3CN- acetonitrile anion 2A'Cs
871 CH3CN+ Acetonitrile cation 2A"Cs
872 CHNCH2 2H-Azirine   
873 CHNHCH 1H-Azirine   
874 H2CCNH Ethenimine   
875 H2CNCH methyleneaminomethylene   
876 HCCNH2 Ethynamine   
877 HCNCH2+ 2H-Azirine cation   
878 HNCNH2+ diiminomethane, protonated 1A'Cs
879 NCNH3+ Cyanamide, protonated 1A1C3v
880 NH2CNH+ cyanamide, cn protonated   
881 NH3CN+ cyanamide, amine protonated   
882 CH2CHNH vinylazine 2A"CS cis
883 CH2CHNH vinylazine 2A"CS trans
884 CH3CHN methylmethaniminyl radical 2A'Cs
885 NHCHNH2 aminomethanimine 1AC1
886 CH2CHNH2 aminoethene 1AC1
887 CH2NCH3 N-methylmethanimine 1A'Cs
888 CH3CHNH ethanimine 1A'CS NH up
889 CH3CHNH ethanimine 1A'CS NH down
890 C2H5NH+ Protonated Aziridine 1A1C2v
891 C2H6N+ aziridine, protonated 1A1C2v
892 NH2CH2NH2 diaminomethane 1A1C2v
893 CH3CH2NH2 Ethylamine   
894 CH3PHCH3 dimethylphosphine 1A'Cs
895 (CH3)2NH2+ dimethylammonium cation 1A1C2v
896 CH3CH2NH3+ ethylamine, protonated 1A'Cs
897 Li2O dilithium oxide 1ΣgD∞h
898 Li2O+ dilithium oxide cation 2ΠD∞h
899 Li2S dilithium sulfide 1ΣGD∞h
900 Li2S dilithium sulfide 1A1C2v
901 Na2O disodium monoxide 1ΣgLinear
902 Na2O disodium monoxide 1A1C2v
903 Na2S Sodium sulfide   
904 Na2S Sodium sulfide   
905 NaO2 Sodium superoxide   
906 CCO Dicarbon monoxide 3ΣC∞v
907 CCO Dicarbon monoxide 1ΠC∞v
908 CNO- fulminate 1ΣC∞v
909 NCO isocyanato radical 2ΠC∞v
910 NCO- cyanate 1ΣC∞v
911 SCN thiocyanato radical 2ΠC∞v
912 SCN- thiocyanide anion 1ΣC∞v
913 BO2- Boron dioxide anion 1ΣgD∞h
914 BO2+ Boron dioxide cation 3ΣgD∞h
915 N2O Nitrous oxide 1ΣC∞v
916 N2O- Nitrous oxide anion 2A'Cs
917 N2O+ Nitrous oxide cation 2ΠC∞v
918 NNS Nitrogen sulfide 1ΣC∞v
919 PPO Phosphorus oxide phosphide 1ΣC∞v
920 CO2 Carbon dioxide 1ΣgD∞h
921 CO2- Carbon dioxide anion 2A1C2v
922 CO2+ Carbon dioxide cation 2ΠgD∞h
923 CO2+ Carbon dioxide cation 2ΠC∞v
924 OCS Carbonyl sulfide 1ΣC∞v
925 OCS+ Carbonyl sulfide cation 2ΠC∞v
926 CS2 Carbon disulfide 1ΣgD∞h
927 CS2- Carbon disulfide anion 2A1C2v
928 CS2+ Carbon disulfide cation 2ΠD∞h
929 TiO2 Titanium dioxide 1A1C2v
930 SiS2 Silicon disulfide 1ΣGD∞h
931 GeO2 Germanium dioxide 1ΣgD∞h
932 OCSe Carbonyl selenide 1ΣC∞v
933 SCSe Carbon sulfide selenide   
934 GeS2 Germanium disulfide 1ΣGD∞h
935 CSe2 Carbon diselenide 1A1D∞h
936 NO2 Nitrogen dioxide 2A1C2v
937 NO2- Nitrogen dioxide anion 1A1C2v
938 NO2+ Nitrogen dioxide cation 1ΣGD∞h
939 NSO sulfinyl amidogen   
940 PO2- Phosphorus dioxide anion 1A1C2v
941 PO2+ Phosphorus dioxide cation 1ΣGD∞h
942 SNO Nitrogen oxide sulfide   
943 AsO2 Aresenic dioxide 2A1C2v
944 O3 Ozone 1A1Cs
945 O3- Ozone anion 2B1C2v
946 O3+ Ozone cation 2A1C2v
947 SO2 Sulfur dioxide 1A1C2v
948 SO2- Sulfur dioxide anion 2B1C2v
949 S3 Sulfur trimer 1A1C2v
950 S3 Sulfur trimer   
951 S3- Sulfur trimer anion 2B1C2v
952 S3+ Sulfur trimer cation 2B2C2v
953 SeO2 Selenium dioxide 1A1C2v
954 SeO2+ Selenium dioxide cation 2A1C2v
955 HCCO ketenyl radical 2ΠC∞v
956 HCCO ketenyl radical 2A"Cs
957 HCNO fulminic acid 1ΣC∞v
958 HCNO fulminic acid 1A'Cs
959 HNCS Isothiocyanic acid   
960 HSCN thiocyanic acid 1A'Cs
961 HCO2- formate anion 1A1C2v
962 HNNO+ Nitrous oxide, N-protonated 1A'Cs
963 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
964 HCOO formate neutral radical 2A'Cs
965 HOCO Hydrocarboxyl radical 1A'cis
966 HOCO Hydrocarboxyl radical 1A'trans
967 HOCO+ Hydrocarboxyl cation 1A'Cs
968 HNO2+ nitrous acid cation 2A'Cs
969 O3H+ protonated ozone 1A'Cs
970 O3H+ protonated ozone   
971 SO2H+ protonated sulfur dioxide 1A'Cs
972 C2H2O Oxirene 1A1C2v
973 CH2CO Ketene 1A1C2v
974 CH2CO+ Ketene cation 2B1C2v
975 HCCOH ethynol 1A'Cs
976 CH2CS Thioketene   
977 Be(OH)2 Beryllium hydroxide   
978 Be(OH)2 Beryllium hydroxide   
979 Mg(OH)2 Magnesium dihydroxide 1AC2
980 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
981 NH2NO Nitrosamide 1AC1
982 H2COO Dioxymethyl radical 2A'Cs
983 H2COO+ dioxymethyl cation 2A'Cs
984 HCOOH Formic acid 1A'Cs
985 HCOOH Formic acid   
986 H2O3 Hydrogen trioxide 1AC2
987 HSSSH trisulfane 1AC2
988 HSSSH trisulfane 1A'Cs
989 NaOCH3 Sodium methoxide 1A1C3v
990 CH2BOH hydroxy(methylene)borane 1A'Cs
991 BH3CO Borane carbonyl 1A1C3v
992 CH3BO Borane, methyloxo- 1A1C3v
993 CH2CHO Vinyloxy radical 2A"Cs
994 CH2COH+ ketene, protonated   
995 CH3CO+ acetyl cation 1A1C3v
996 CH2NOH formaldoxime 1A'Cs
997 CH3NO nitrosomethane 1A'Cs
998 CHONH2 formamide 1A'Planar
999 CHONH2 formamide 1ANon-Planar
1000 CNOH3 1,2-oxaziridine 1AC1
1001 HOCHNH hydroxymethylimine 1A'CS H all up
1002 HOCHNH hydroxymethylimine 1A'CS OH down
1003 HOCHNH hydroxymethylimine 1A'CS CH up
1004 CHSNH2 thioformamide   
1005 NHCHSH Methanimidothioic acid   
1006 CH2OOH CH2OOH radical 2AC1
1007 CH3OO methylperoxy radical 2A"Cs
1008 CH3OO- methylperoxy anion 1A'Cs
1009 CH3OO+ methylperoxy cation 1A'Cs
1010 C2H4O Ethylene oxide 1A1C2v
1011 C2H4O+ ethylene oxide cation   
1012 CH3CHO Acetaldehyde 1A'Cs
1013 CH3CHO+ acetaldehyde cation   
1014 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1015 C2H4S Thiirane 1A1C2v
1016 CH2CHSH Ethenethiol   
1017 CH3CHS Thioacetaldehyde 1A'C1
1018 H2CONH2+ protonated formamide 1A'Cs
1019 NH2CHOH+ Formamide, O-protonated   
1020 CH2(OH)2 methanediol 1AC2
1021 CH3SSH Hydrogen methyl disulfide   
1022 HSCH2SH Methanedithiol   
1023 C2H4OH+ ethylene oxide, protonated 1A'Cs
1024 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1025 CH3CH2O Ethoxy radical 2A'Cs
1026 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1027 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1028 CH3OCH2 methoxymethyl radical 2AC1
1029 NH2CH2OH aminomethanol   
1030 CH3CH2SH ethanethiol 1A'Cs
1031 CH3CH2SH ethanethiol 1AC1
1032 CH3SCH3 Dimethyl sulfide 1A1C2v
1033 CH3SCH3+ dimethyl sulfide cation   
1034 CH3SeCH3 dimethylselenide 1A1C2v
1035 CuF2 Copper difluoride 2ΠgD∞h
1036 ZnF2 Zinc difluoride 1ΣGD∞h
1037 CNF iso cyanogen fluoride 1ΣC∞v
1038 BrCN Cyanogen bromide 1ΣC∞v
1039 BeF2 Beryllium fluoride 1ΣgD∞h
1040 MgF2 Magnesium fluoride 1ΣgD∞h
1041 BeCl2 Beryllium chloride 1ΣgD∞h
1042 CaCl2 Calcium Chloride 1ΣgD∞h
1043 ZnCl2 Zinc dichloride 1ΣGD∞h
1044 CaBr2 Calcium dibromide   
1045 CaF2 Calcium difluoride 1ΣgC2v
1046 FCO Carbonyl fluoride 2A'Cs
1047 FCO+ Carbonyl fluoride cation 1ΣC∞v
1048 ClCO carbonyl monochloride 2A'Cs
1049 BF2 Boron difluoride radical 2A1C2v
1050 FNS Thionitrosyl fluoride 1A'Cs
1051 FSN Thiazyl fluoride 1A'Cs
1052 OPCl Phosphorus oxychloride   
1053 BrNO Nitrosyl bromide 1A'Cs
1054 CF2 Difluoromethylene 1A1D∞h
1055 CF2 Difluoromethylene 3B1C2v
1056 CF2- Difluoromethylene anion 2B1C2v
1057 CF2+ Difluoromethylene cation 2A1C2v
1058 CFCl chlorofluoromethylene 1A'Cs
1059 SiF2 Silicon difluoride 1A1C2v
1060 SiF2 Silicon difluoride 3B1C2v
1061 SiF2+ Silicon difluoride cation 2A1C2v
1062 CCl2- dichloromethylene anion 2B1C2v
1063 CCl2+ dichloromethylene cation 2A1C2v
1064 GeF2 Germanium difluoride 1A1C2v
1065 GeCl2 Germanium dichloride 1A1C2v
1066 CBr2 dibromomethylene 1A1C2v
1067 CBr2 dibromomethylene 3B1C2v
1068 OClO- Chlorine dioxide anion 1A'Cs
1069 OClO+ Chlorine dioxide cation 1A1C2v
1070 ClSO Sulfur chloride oxide 2A"Cs
1071 BrOO Bromine dioxide   
1072 OBrO Bromine dioxide radical 2B1C2v
1073 NF2+ Difluoroamino cation 1A1C2v
1074 PF2 Phosphorus difluoride   
1075 FClO chlorosyl fluoride 1A'Cs
1076 ClOF Chlorine hypofluorite 1A'Cs
1077 SF2 sulfur difluoride 1A1C2v
1078 SF2- sulfur difluoride anion 2A'Cs
1079 SF2- sulfur difluoride anion 2ΠD∞h
1080 SF2+ sulfur difluoride cation 2B1C2v
1081 SCl2 Sulfur dichloride 1A1C2v
1082 BrOCl Bromine hypochlorite 1A'Cs
1083 F3- trifluoride anion 1ΣgD∞h
1084 F3- trifluoride anion 1ΣC∞v
1085 Cl3- trichloride anion 1ΣgD∞h
1086 SFCl Sulfur chloride fluoride   
1087 HCCF Fluoroacetylene 1ΣC∞v
1088 HCCF+ fluoroacetylene cation 2ΠC∞v
1089 HCCCl Chloroacetylene 1ΣC∞v
1090 HCCBr bromoacetylene 1ΣC∞v
1091 HFCO+ formyl fluoride cation 2A'Cs
1092 COHCl Formyl chloride 1A'Cs
1093 COHBr Formyl bromide 1A'Cs
1094 CHCl2 dichloromethyl radical 2B1C2v
1095 CHCl2 dichloromethyl radical 2A'Cs
1096 CHF2 difluoromethyl radical 2ACs
1097 CHF2+ difluoromethyl cation   
1098 CHFCl Chlorofluoromethyl radical   
1099 CHFCl+ Chlorofluoromethyl cation   
1100 CHCl2+ dichloromethyl cation   
1101 CHBr2 dibromomethyl radical   
1102 HOClO Chlorous acid 1AC1
1103 NHF2 difluoramine   
1104 NHCl2 dichloroamine   
1105 CH2FCl fluorochloromethane 1A'Cs
1106 SiH2F2 difluorosilane   
1107 CH2Cl2 Methylene chloride 1A1C2v
1108 CH2BrF Methane, bromofluoro- 1A'Cs
1109 CH2BrCl Methane, bromochloro- 1A'Cs
1110 CH2FI fluoroiodomethane   
1111 CH2Br2 dibromomethane 1A1C2v
1112 CH2I2 Diiodomethane   
1113 SiH2Cl2 dichlorosilane 1A1C2v
1114 CH3MgBr Methyl Magnesium Bromide   
1115 C2H3Br vinyl bromide 1A'Cs
1116 CH2FOH fluoromethanol   
1117 CH3OCl methyl hypochlorite 1A'Cs
1118 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1119 CHClCH3 1-chloroethyl radical 2AC1
1120 C2H5F fluoroethane 1A'Cs
1121 KrF2 Krypton difluoride 1ΣGD∞h
1122 B4H10 Tetraborane(10) 1A1C2v
1123 C4 Carbon tetramer 3ΣgD∞h
1124 C4 Carbon tetramer   
1125 C4+ Carbon tetramer cation 2ΠgD∞h
1126 C4H2 Diacetylene 1ΣgD∞h
1127 C4H2+ diacetlyene cation 2ΠgD∞h
1128 C4H4 cyclobutadiene 1AgD2h
1129 C4H4 Tetrahedrane   
1130 CHCCH2CH3 1-Butyne 1A'Cs
1131 CH3CHCHCH2 methylallyl radical 2A"Cs
1132 C4H8 methylcyclopropane 1A'Cs
1133 CH2CHCH2CH3 1-Butene 1AC1
1134 CH3CH2CH2CH3 Butane 1AgAnti
1135 CH3CH2CH2CH3 Butane 1AGauche
1136 Li3N trilithium nitride 1A'D3h
1137 Li3N trilithium nitride 1A1C3v
1138 C2N2 Cyanogen 1ΣgD∞h
1139 C2N2+ Cyanogen cation 2ΠgD∞h
1140 As4 Arsenic tetramer 1A1Td
1141 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1142 H2CNCN cyanamide, methylene   
1143 HNCCNH Ethenediimine   
1144 C3H3N+ acrylonitrile cation 2A"Cs
1145 CH3N3 methyl azide 1A'Cs
1146 NH2CCNH2 Diaminoacetylene 1AC2
1147 NH2CCNH2 Diaminoacetylene 1A1D2d
1148 NH2CH2CN Aminoacetonitrile 1A'Cs
1149 CH3NHN2+ methyl azide, protonated 1AC1
1150 CH5N3 Guanidine 1AC1
1151 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1152 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1153 H2NCHCHNH2 diaminoethylene   
1154 CH6N3+ guanidinium 1A1'D3h
1155 CH6N3+ guanidinium 1A1D3
1156 CH7N3 triaminomethane   
1157 C4H8 cyclobutane 1A1D2d
1158 CH3NHNHCH3 dimethyl hydrazine 1AC2
1159 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1160 P(CH3)3 trimethylphosphine 1A1C3v
1161 N(SiH3)3 trisilylamine   
1162 (CH3)3NH+ protonated trimethyl amine   
1163 C3H7NH3+ n-propylamine, protonated 1A'Cs
1164 C3O Tricarbon monoxide 1ΣC∞v
1165 ONNO NO dimer 1Agtrans C2H
1166 ONNO NO dimer 1A1cis C2V
1167 S2N2 Disulfur dinitride 1AGD2h
1168 CO3-- carbonate 1A1'D3h
1169 CS3-- Carbonotrithioate   
1170 NO3- nitrate anion 1A1'D3h
1171 NO3+ nitrogen trioxide cation 1A1C2v
1172 NO3+ nitrogen trioxide cation 1A1'D3h
1173 SO3 Sulfur trioxide 1A1'D3h
1174 SO3- Sulfur trioxide anion 2A1pyramidal
1175 SO3- Sulfur trioxide anion 2A2"planar
1176 SO3+ Sulfur trioxide cation 2A2'D3h
1177 SeO3 selenium trioxide 1A1'D3h
1178 S4 Sulfur tetramer   
1179 S4 Sulfur tetramer   
1180 S4 Sulfur tetramer   
1181 HCO3- bicarbonate anion   
1182 HSO3 Hydroxysulfonyl radical 2AC1
1183 NH2NO2 nitramide 1A'Cs
1184 C3H2O Propadienal   
1185 C3H2O Propadienal   
1186 H2CO3 Carbonic acid 1A1C2v
1187 H2NO3+ Nitric Acid, Protonated 1A1C2v
1188 H2SO3 Sulfurous acid 1A'Cs
1189 CH3NCO methylisocyante   
1190 HOCH2CN cyanomethanol   
1191 CH3COO- acetate anion 1A'eclipsed
1192 CH3NO2 Methane, nitro- 1A'Cs
1193 NH2COOH Carbamic acid 1A'Cs
1194 NH2COOH Carbamic acid 1AC1
1195 H3BO3 Boric acid 1A'C3h
1196 H3AlO3 Aluminum hydroxide   
1197 H3CO3+ carbonic acid, protonated 1A'C3h
1198 CH2CHCHO Acrolein 1A'Cs
1199 NH2CONH2 Urea 1AC2
1200 NH2CONH2 Urea 1A'Cs
1201 NH2CONH2 Urea 1A1C2v
1202 C2H4O2 1,3-dioxetane 1AgD2h
1203 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1204 NH3COOH+ protonated Carbamic acid 1A'Cs
1205 CH3COCH2 Acetonyl radical 2A"Cs
1206 CH2C(OH)NH2 1-amino vinyl alchohol   
1207 CH3C(OH)=NH Ethaninidic acid   
1208 CH3CHNOH Acetaldoxime 1A'CS cis
1209 HCONHCH3 N-methylformamide 1A'CS cis
1210 HCONHCH3 N-methylformamide 1A'CS trans
1211 CH3CSNH2 Ethanethioamide   
1212 CH5N2O+ urea, N-protonated 1A'Cs
1213 H2NCOHNH2+ urea, protonated 1A'Cs
1214 C2H5OO ethylperoxy radical 2A'Cs
1215 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1216 C3H5OH Cyclopropanol 1AC1
1217 C3H6O 2-Propen-1-ol 1AC1
1218 C3H6O Acetone enol 1A'Cs
1219 C3H6O Oxetane 1A1C2v
1220 C3H6O Oxetane 1A'Cs
1221 CH3CH2CHO Propanal 1A'Cs
1222 CH3COCH3- acetone anion 2A'Cs
1223 CH3CSCH3 Thioacetone 1A1C2v
1224 CH3OOCH3 dimethylperoxide 1AgC2h
1225 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1226 CH3OC2H5 Ethane, methoxy- 1A'Cs
1227 Li2F2 Lithium fluoride dimer   
1228 C2F2 difluoroacetylene 1ΣgD∞h
1229 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1230 FNO2 Nitryl fluoride 1A1C2v
1231 FONO Nitrosyl hypofluorite 1A'CS cis
1232 ClONO chlorine nitrite 1A'CS cis
1233 BrONO Bromine nitrite 1A'CS trans
1234 CF2O+ Carbonic difluoride cation   
1235 COFCl Carbonic chloride fluoride 1A'Cs
1236 Cl2CS Thiophosgene 1A1C2v
1237 COBr2 Carbonic dibromide 1A1C2v
1238 BF3 Borane, trifluoro- 1A'D3h
1239 BF3- Borane, trifluoro- anion 2A1D3h
1240 BF3- Borane, trifluoro- anion 2A1C3v
1241 BF3+ boron trifluoride cation 2A2'D3h
1242 BF3+ boron trifluoride cation 2B2C2v
1243 BF3+ boron trifluoride cation   
1244 AlF3 Aluminum trifluoride 1A1'D3h
1245 ScF3 Scandium trifluoride 1A1'D3h
1246 BCl3 Borane, trichloro- 1A1'D3h
1247 BCl3+ Boron Trichloride cation   
1248 GaF3 Gallium trifluoride 1A1'D3h
1249 GaCl3 Gallium trichloride 1A1'D3h
1250 BBr3 Boron tribromide 1A1'D3h
1251 ClO3- chlorate anion 1A1C3v
1252 CF3- Trifluoromethyl anion 1A1C3v
1253 CF3+ Trifluoromethyl cation 1A1'D3h
1254 CF2Cl difluorochloromethyl radical   
1255 SiF3 Silicon trifluoride radical 2A1C3v
1256 SiF3+ Silicon trifluoride cation 1A1'D3h
1257 CFCl2 dichlorofluoromethyl radical   
1258 CCl3- Trichloromethyl anion 1A1C3v
1259 CCl3+ Trichloromethyl cation 1A1'D3h
1260 SiCl3 trichlorosilyl radical 2A1C3v
1261 SiCl3+ trichlorosilyl cation 1A1'D3h
1262 CBr3 tribromomethyl radical   
1263 FOOF Perfluoroperoxide 1AC2
1264 ClO2F Chloryl fluoride 1A'Cs
1265 F2SO Thionyl Fluoride 1A'Cs
1266 ClOOCl Dichlorine dioxide 1AC2
1267 FSSF Difluorodisulfane 1AC2
1268 S2F2 Thio-thionyl fluoride 1A'Cs
1269 SSCl2 Thiothionyl chloride   
1270 NF3- Nitrogen trifluoride anion 2A1C3v
1271 NF3- Nitrogen trifluoride anion 2ACs
1272 NCl3 nitrogen trichloride 1A1C3v
1273 AsCl3 Arsenous trichloride 1A1C3v
1274 NBr3 Nitrogen Tribromide 1A1C3v
1275 PBr3 Phosphorus tribromide 1A1C3v
1276 SF3 Sulfur trifluoride 2A'Cs
1277 ClF3 Chlorine trifluoride 1A1'D3h
1278 ClF3 Chlorine trifluoride 1A1C2v
1279 HClO3 Chloric Acid 1A'Cs
1280 HClO3 Chloric Acid 1AC1
1281 CHF2Cl difluorochloromethane 1A'Cs
1282 SiHF3 trifluorosilane   
1283 CDCl3 trichloromethane-d 1A1C3v
1284 CHBrF2 Methane, bromodifluoro- 1A'Cs
1285 CHFClBr fluorochlorobromomethane 1AC1
1286 CHBrCl2 Methane, bromodichloro- 1A'Cs
1287 CHF2I difluoroiodomethane   
1288 CHBr2F dibromofluoromethane   
1289 CHFClI fluorochloroiodomethane   
1290 CHClBr2 Methane, dibromochloro- 1A'Cs
1291 NF3H+ protonated nitrogen trifluoride 1A1C3v
1292 AsF3H+ Arsenic trifluoride, protonated   
1293 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1294 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1295 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1296 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1297 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1298 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1299 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1300 C2H4F2 1,2-difluoroethane 1AgC2H anti
1301 C2H4F2 1,2-difluoroethane 1AC2 gauche
1302 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1303 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1304 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1305 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1306 CH2CHCH2F Allyl Fluoride   
1307 C3H5Cl 1-Propene, 3-chloro- 1AC1
1308 CH2FCH2OH 2-fluoroethanol   
1309 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1310 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1311 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1312 CH3CHFCH3 2-Fluoropropane 1A'Cs
1313 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1314 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1315 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1316 CH3CH2CH2Br n-propyl bromide 1A'Cs
1317 CH3CHBrCH3 i-propyl bromide 1A'Cs
1318 B5H9 pentaborane9   
1319 C5H4 pentatetraene   
1320 C5H5 cyclopentadienyl radical 2B1C2v
1321 C5H5- cylopentadienyl anion 1A1'D5h
1322 C5H6 Propellane 1A1D3h
1323 C5H7 cyclopentenyl radical 2A2C2v
1324 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1325 C5H8 1-pentyne 1A'Cs
1326 C5H8 Bicyclo[1.1.1]pentane   
1327 C5H8 Ethenylcyclopropane 1A'Cs
1328 Si(CH3)4 tetramethylsilane 1A1Td
1329 N2O3 Dinitrogen trioxide 1A'Cs
1330 CH2N4 1H-Tetrazole 1A'Cs
1331 C3H3N2 imidazolyl radical 2B1C2v
1332 C3H3N2- imidizolyl anion 1A1C2v
1333 C4H4N pyrrolide radical 2A2C2v
1334 C4H4N- pyrrolide anion 1A1C2v
1335 C3H4N2 1H-Imidazole 1A'Cs
1336 C3H4N2 2H-Imidazole 1A1C2v
1337 C3H4N2 4H-Imidazole 1A'Cs
1338 C4H5N Pyrrole 1A1C2v
1339 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1340 C4H6N+ pyrrole, beta-protonated 1A'Cs
1341 C4H6N+ pyrrole, protonated 1A1C2v
1342 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1343 CH3CH2CH2CN Butanenitrile 1A'Cs
1344 NH(C2H5)2 diethylamine 1A'Cs
1345 NC4H12+ tetramethyl ammonium cation 1A1Td
1346 C3O2 Carbon suboxide 1ΣGD∞h
1347 C3O2+ Carbon suboxide cation 2ΠUD∞h
1348 MgCO3 Magnesium Carbonate 1A1C2v
1349 BeCO3 Beryllium Carbonate 1A1C2v
1350 CaCO3 Calcium Carbonate 1A1C2v
1351 ONONO Nitrosyl nitrite 1A1C2v
1352 PO4--- phosphate 1A1Td
1353 SO4-- sulfate 1A1Td
1354 HOONO2 peroxy nitric acid 1AC1
1355 HSO4- bisulfate anion 1A'Cs
1356 C3H2O2 Propiolic acid 1A'Cs
1357 CHOOCHO diformyl ether   
1358 H2SeO4 Selenic acid 1AC2
1359 C3H3NO Oxazole 1A'Cs
1360 C3H3NS Thiazole   
1361 CH3COCCH 3-butyn-2-one 1A'Cs
1362 C4H4Se selenophene   
1363 C3H4O2 Methyl glyoxal 1A'Cs
1364 HOCHCCHOH allenediol 1AC2
1365 C2H4O3 1,2,3-trioxolane 1A'Cs
1366 HOCH2COOH Hydroxyacetic acid 1ACs
1367 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1368 CH3OCH2CN Methoxyacetonitrile 1AC1
1369 CH2CHSCHCH2 Divinyl sulfide   
1370 HCOOC2H5 Ethyl formate 1A'Cs
1371 C2H6O2S Dimethyl sulfone 1A1C2v
1372 C3H7NO dimethylformamide 1A'Cs
1373 C4H8S Thiophene, tetrahydro- 1AC1
1374 C4H10O Methyl propyl ether 1AC1
1375 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1376 C4H9SH 1-Butanethiol   
1377 ClONO2 Chlorine nitrate 1A'Cs
1378 BrONO2 Bromine nitrate 1A'Cs
1379 TiCl4 Titanium tetrachloride 1A1Td
1380 ClO4- perchlorate anion 1A1Td
1381 BF4- tetrafluoroboron anion 1A1Td
1382 SO2F2 Sulfuryl fluoride 1A1C2v
1383 TiF4 Titanium tetrafluoride 1A1Td
1384 CF3Br Bromotrifluoromethane 1A1C3v
1385 GeF4 Germanium tetrafluoride 1A1Td
1386 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1387 CBrCl2F bromodichlorofluoromethane   
1388 CBrCl3 Methane, bromotrichloro- 1A1C3v
1389 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1390 GeCl4 Germanium Tetrachloride 1A1Td
1391 CBr2ClF dibromochlorofluoromethane   
1392 CBr2Cl2 dibromodichloromethane 1A1C2v
1393 CFBr3 fluorotribromomethane 1A1C3v
1394 CBr3Cl tribromochloromethane 1A1C3v
1395 CBr4 Carbon tetrabromide 1A1Td
1396 ClOF3 Chlorine trifluoride oxide 1A'Cs
1397 SF4 Sulfur tetrafluoride 1A1C2v
1398 SeF4 Selenium tetrafluoride   
1399 C2HF3+ Trifluoroethylene cation 2A"Cs
1400 HClO4 perchloric acid 1ACs
1401 CF3OH trifluoromethanol 1A'Cs
1402 CH2ClCCCl 1,3-dichloropropyne   
1403 CHCl2CCH 3,3-dichloropropyne   
1404 CHCl2CHO dichloroacetaldehyde 1AC1
1405 CHCl2CHO dichloroacetaldehyde   
1406 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1407 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1408 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1409 SiCl3CH3 methyltrichlorosilane 1A1C3v
1410 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1411 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1412 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1413 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1414 C2H2N2O Furazan   
1415 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1416 NH3BF3 Amminetrifluoroboron 1A1C3v
1417 C6H2 hexatriyne 1ΣgD∞h
1418 C6H4 Benzyne 1A1C2v
1419 C6H5- phenyl anion 1A1C2v
1420 C6H6 Prismane   
1421 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1422 C6H6 Benzvalene 1A1C2v
1423 C6H6 Dewar Benzene   
1424 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1425 C6H6 Trimethylenecycopropane 1A'D3h
1426 C6H7+ benzene, protonated 1A1C2v
1427 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1428 C6H10 1,5-Hexadiene 1AgC2
1429 C6H10 3-Hexyne 1A1C2v
1430 C6H12 (E)-hex-3-ene 1AGCi
1431 C6H12 (Z)-hex-3-ene 1AC2
1432 C6H12 2,3-dimethylbut-1-ene 1A'C2
1433 C6H12 hex-1-ene 1A'Cs
1434 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1435 C4H2N2 Fumaronitrile 1AgC2h
1436 C2H2N4 sym-tetrazine 1AgD2h
1437 C5H6N+ Pyridinium 1A1C2v
1438 Na2CO3 Sodium Carbonate 1A1C2v
1439 MgSO4 Magnesium Sulfate 1A1C2v
1440 C3H2O3 vinylene carbonate   
1441 C2H2O4 Oxalic Acid 1AgC2h
1442 C2H4N2S2 Ethanedithioamide 1AGC2h
1443 C2H4CO3 Ethylene carbonate 1A1C2v
1444 C2H4CO3 Ethylene carbonate 1AC2
1445 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1446 C5H6O 2H-Pyran   
1447 C5H6O 2-methylfuran 1A'Cs
1448 C5H6O 3-Methylfuran 1A'Cs
1449 C5H6O Pentadienal   
1450 C4H6O2 Crotonic Acid 1A'Cs
1451 C3H6O3 1,3,5-Trioxane 1A1C1
1452 C3H6S3 1,3,5-Trithiane 1A1C3v
1453 C4H7NO Ethoxyacetonitrile 1A'Cs
1454 C3H7ONO Propyl nitrite 1A'Cs
1455 C5H8O Cyclopentanone 1AC2
1456 C5H8O Methyl cyclopropyl ketone 1A'Cs
1457 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1458 C4H8O2 Ethyl acetate 1A'Cs
1459 C5H10O 3-Pentanone 1A1C2v
1460 C4F2 difluorobutadiyne   
1461 ClCOClCO Oxalyl chloride 1AGC2h
1462 C2ClF3 Ethene, chlorotrifluoro-   
1463 CF2CCl2 difluorodichloroethylene 1A1C2v
1464 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1465 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1466 C2Br4 tetrabromoethene   
1467 CF3OF Trifluoromethylhypofluorite 1A'Cs
1468 SiF5- silicon pentafluoride anion   
1469 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1470 AsF5 Arsenic pentafluoride 1A1'D3h
1471 SF5 Sulfur pentafluoride 2A1C4v
1472 SF5+ pentafluoro sulfur cation 1A1'D3h
1473 ClF5 chlorinepentafluoride 1A1C4v
1474 CF3CHO trifluoroacetaldehyde 1A'Cs
1475 CCl3CHO trichloroacetaldehyde 1A'Cs
1476 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1477 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1478 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1479 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1480 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1481 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1482 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1483 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1484 CF3COOH trifluoroacetic acid 1A'Cs
1485 C4H3ClO Furan, 2-chloro 1A'Cs
1486 C4H3ClO Furan,3-chloro 1A'Cs
1487 C7H7 cycloheptatrienyl radical 2A2C2v
1488 C7H7+ cycloheptatrienyl cation 1A1'D7h
1489 C4H2O3 Maleic Anhydride 1A1C2v
1490 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1491 C5H4O2 furfural 1A'OCCO trans
1492 C6H6O 2,5-Cyclohexadienone 1A1C2v
1493 C7H10 Norbornene   
1494 C3H7OC3H7 di-n-propyl ether 1AC2
1495 F2CCCF2 tetrafluoroallene   
1496 CF3COO- trifluoro acetate anion 1A'Cs
1497 CF3COF trifluoroacetyl fluoride 1A'Cs
1498 PF6 Hexafluorophosphate neutral 2B2C2v
1499 PF6- Hexafluorophosphate ion 1A1GOh
1500 SF6 Sulfur Hexafluoride 1A1GOh
1501 SeF6 Selenium hexafluoride 1A1GOh
1502 SF5Cl sulfur chloropentafluoride 1A1C4v
1503 CF3CHF2 pentafluoroethane 1A'Cs
1504 C8H6 Calicene 1A1C2v
1505 C8H14 Bicyclo[2.2.2]octane 1A1D3
1506 C6H12N2 Triethylenediamine 1A1'D3h
1507 S4N4 Tetrasulfur tetranitride   
1508 C6H4O2 parabenzoquinone 1AgD2h
1509 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1510 C4F4 tetrafluorcyclobutadiene 1AGC2h
1511 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1512 CF3CF2Cl pentafluorochloroethane 1A'Cs
1513 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1514 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1515 C6H4F2 1,4-difluorobenzene 1AgD2h
1516 C6H4Cl2 1,4-dichlorobenzene   
1517 C6H5NO nitrosobenzene 1A'Cs
1518 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1519 C9H20 Nonane 1A1C2v
1520 C(CN)4 tetracyanomethane 1A1Td
1521 C3H3N3O3 cyanuric acid 1A1'D3h
1522 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1523 C3F6 hexafluoropropene   
1524 C6H3F3 Benzene trifluoride 123 1A1C2v
1525 C10H8 Azulene 1A1C2v
1526 C10H8 naphthalene 1AgD2h
1527 C10H10 bullvalene   
1528 C6N4 Tetracyanoethylene 1AGD2h
1529 C4F6 perfluorobutadiene 1AgC2h
1530 C4F6 perfluorobutadiene 1AC2
1531 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1532 C12H8 biphenylene 1AgD2h
1533 C6H5COC6H5 benzophenone 1AC2
1534 C16H10 Pyrene 1AgD2h

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 HeH Helium hydride heh  
8 Zn- Zinc atom anion zn-  
9 Zn+ Zinc atom cation zn+  
10 AlH aluminum monohydride alh  
11 BH2 boron dihydride bh2  
12 AlH2 aluminum dihydride alh2  
13 Ti- Titanium atom anion ti-  
14 Ti+ Titanium atom cation ti+  
15 Sn Tin atom sn  
16 Sn+ Tin cation sn+  
17 CH Methylidyne ch  
18 SnH4 Stannane snh4  
19 Sb Antimony atom sb  
20 NH Imidogen nh  
21 SbH Antimony monohydride sbh  
22 ND2 Amidogen-d2 nd2  
23 PH2 Phosphino radical ph2  
24 ND3 Ammonia-d3 nd3  
25 AsH3+ Arsine cation ash3+  
26 SbH3 Stibine sbh3  
27 AsH4+ Arsonium ash4+  
28 Cr Chromium atom cr  
29 Te Tellurium atom te  
30 Te+ Tellurium atom cation te+  
31 DO Hydroxyl-d od  
32 DS Mercapto-d ds  
33 TeH Telluryl radical teh  
34 D2O Deuterium oxide d2o  
35 D2S Hydrogen sulfide-d2 d2s  
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 DCl Hydrochloric acid-d dcl  
42 HI Hydrogen iodide hi  
43 HI+ Hydrogen iodide cation hi+  
44 H2I+ Iodonium h2i+  
45 Fe Iron atom fe  
46 Xe Xenon atom xe  
47 XeH+ Xenon, protonated xeh+  
48 Co Cobalt atom cobalt  
49 Ni Nickel atom ni  
50 NaLi lithium sodium lina  
51 Cu2 Copper diatomic cu2  
52 Al2 Aluminum diatomic al2  
53 SiC+ silicon monocarbide cation sic+  
54 Si2 Silicon diatomic si2  
55 CCH2 vinylidene vinylidene  
56 Si2H2 disilyne si2h2  
57 CuCH3 monomethyl copper cuch3  
58 CH3SiH3 methyl silane ch3sih3  
59 CP Carbon monophosphide cp  
60 SiN Silicon nitride sin  
61 TiN Titanium mononitride tin  
62 PN Phosphorus mononitride pn  
63 SbN Antimony nitride sbn  
64 HNC hydrogen isocyanide hnc  
65 HCP Phosphaethyne hcp  
66 HCP+ Phosphaethyne cation hcp+  
67 NNH Dinitrogen monohydride nnh  
68 HPO Hydrogen phosphorus oxide hpo  
69 H2NN Isodiazene h2nn  
70 P2H4 Diphosphine p2h4  
71 CH3PH2 Methyl phosphine ch3ph2  
72 LiO- lithium oxide anion lio-  
73 CuO Copper Monoxide cuo  
74 LiSe Lithium monoselenide lise  
75 BeS beryllium sulfide bes  
76 MgO magnesium oxide mgo  
77 MgS magnesium sulfide mgs  
78 ZnO zinc monoxide zno  
79 AlO Aluminum monoxide alo  
80 BS boron sulfide bs  
81 AlS Aluminum sulfide als  
82 GaS Gallium monosulfide gas  
83 CS carbon monosulfide cs  
84 SiO Silicon monoxide sio  
85 SiS silicon monosulfide sis  
86 CSe Carbon monoselenide cse  
87 GeSe Germanium monoselenide gese  
88 O2-- dioxygen dianion o2--  
89 SeS Selenium monosulfide ses  
90 SeS+ selenium monosulfide cation ses+  
91 TeO Tellurium monoxide teo  
92 Te2 Tellurium diatomic te2  
93 NaOH sodium hydroxide naoh  
94 MgOH magnesium hydroxide mgoh  
95 HBS hydrogen boron sulfide hbs  
96 HCO Formyl radical hco  
97 HCS Thioformyl radical hcs  
98 HNO Nitrosyl hydride hno  
99 H2CSe Selenoformaldehyde h2cse  
100 H2Se2 hydrogen diselenide h2se2  
101 CH3O Methoxy radical ch3o  
102 CH3S thiomethoxy ch3s  
103 CH3SeH Methane selenol ch3seh  
104 H2ONH3 Water Ammonia Dimer h2onh3  
105 KF Potassium Fluoride kf  
106 KCl Potassium Chloride kcl  
107 CuF Copper monofluoride cuf  
108 CuCl Copper monochloride cucl  
109 KBr Potassium Bromide kbr  
110 LiI Lithium Iodide lii  
111 NaI Sodium Iodide nai  
112 KI Potassium Iodide ki  
113 BeF Beryllium monofluoride bef  
114 BeCl beryllium monochloride becl  
115 MgF Magnesium monofluoride mgf  
116 MgCl magnesium monochloride mgcl  
117 ZnF- Zinc monofluoride anion znf-  
118 ZnF+ Zinc monofluoride cation znf+  
119 AlF Aluminum monofluoride alf  
120 BCl boron monochloride bcl  
121 AlI Aluminum monoiodide ali  
122 GaBr Gallium monobromide gabr  
123 CCl carbon monochloride ccl  
124 SiCl Clorosilylidyne sicl  
125 NF nitrogen fluoride nf  
126 PF phosphorus monofluoride pf  
127 PCl phosphorus chloride pcl  
128 SbF Antimony monofluoride sbf  
129 SbCl Antimony monochloride sbcl  
130 ClO Monochlorine monoxide clo  
131 BrO+ Bromine monoxide cation bro+  
132 SBr Sulfur monobromide radical sbr  
133 SBr+ Sulfur monobromide cation sbr+  
134 IO Iodine monoxide io  
135 SeBr Selenium monobromide sebr  
136 IF Iodine monofluoride if  
137 ICl Iodine monochloride icl  
138 IBr Iodine monobromide ibr  
139 I2 Iodine diatomic i2  
140 I2+ Iodine diatomic cation i2+  
141 HSiF fluorosilylene hsif  
142 HSiCl Chlorosilylene hsicl  
143 HSiBr monobromosilylene hsibr  
144 HOF Hypofluorous acid hfo  
145 DOCl Hypochlorous acid-d docl  
146 HOI Hypoiodous acid hoi  
147 FHF Hydrogen difluoride fhf  
148 H2F2 Hydrogen fluoride dimer h2f2  
149 CH3Cl+ Methyl chloride cation ch3cl+  
150 SiH3F monofluorosilane sih3f  
151 GeH3F monofluorogermane geh3f  
152 GeH3Cl monochlorogermane geh3cl  
153 SiH3Br bromosilane sih3br  
154 CH3I methyl iodide ch3i  
155 SiH3I Silyl Iodide sih3i  
156 SiC2 Silicon dicarbide sic2  
157 C3H3 Propargyl radical propargyl  
158 CH2CCH2 allene allene  
159 SiH2(CH3)2 dimethylsilane dms  
160 CuCN Copper cyanide cucn  
161 AlCN Aluminum monocyanide alcn  
162 AlNC Aluminum isocyanide alnc  
163 CNN Diazocarbene cnn  
164 HCNN diazomethyl radical hcnn  
165 NH2NN+ hydrazoic acid, protonated nh2nn+  
166 CH3NC methyl isocyanide ch3nc  
167 C2H5N Aziridine c2h5n  
168 NH2BHNH2 diaminoborane nh2bhnh2  
169 CH3NHCH3 Dimethylamine ch3nhch3  
170 NH2CH2NH3+ diaminoethane, protonated pdam  
171 LiO2 Lithium dioxide lio2  
172 BO2 Boron dioxide bo2  
173 SiO2 silicon dioxide sio2  
174 SCTe Carbon sulfide Telluride scte  
175 PO2 Phosphorus dioxide po2  
176 SO2+ Sulfur dioxide cation so2+  
177 SSO Disulfur monoxide sso  
178 TeO2 Tellurium Dioxide teo2  
179 CS2H+ Carbon disulfide, protonated cs2h+  
180 HNCO Isocyanic acid hnco  
181 HOCN cyanic acid hocn  
182 HNNO nitrosoazane hnno  
183 HNO2 Nitrous acid hno2  
184 CH2O2 Dioxirane diox  
185 CH3CO Acetyl radical ch3co  
186 CH3CO- Acetyl anion ch3co-  
187 CH2CHOH ethenol ch2choh  
188 NH3CHO+ Formamide, N-Protonated nh3cho+  
189 CH3OOH Methyl peroxide ch3ooh  
190 H2OH2CO water formaldehyde dimer h2oh2co  
191 CH3CH2OH Ethanol etoh  
192 CH3OCH3 Dimethyl ether meome  
193 CH3OHH2O methanol water dimer ch3ohh2o  
194 H2OCH3OH water methanol dimer h2och3oh  
195 FCN Cyanogen fluoride fcn  
196 ClCN chlorocyanogen clcn  
197 ICN Cyanogen iodide icn  
198 FBO Boron monofluoride monoxide fbo  
199 MgCl2 Magnesium dichloride mgcl2  
200 BeBr2 Beryllium bromide bebr2  
201 FNO Nitrosyl fluoride fno  
202 ClNO Nitrosyl chloride clno  
203 INO Nitrosyl iodide ino  
204 CCl2 dichloromethylene ccl2  
205 SiCl2 Dichlorosilylene sicl2  
206 FOO Dioxygen monofluoride radical foo  
207 FOO+ Fluorine dioxide cation foo+  
208 ClOO chloroperoxy radical cloo  
209 ClOO+ chloroperoxy cation cloo+  
210 OClO Chlorine dioxide oclo  
211 ClS2 Sulfur chloride cls2  
212 NF2 Difluoroamino radical nf2  
213 PF2+ Phosphorus difluoride cation pf2+  
214 F2O Difluorine monoxide f2o  
215 Cl2O Dichlorine monoxide cl2o  
216 SeF2 Selenium difluoride sef2  
217 SeCl2 Selenium Dichloride secl2  
218 SBr2 Sulfur dibromide sbr2  
219 SeBr2 Selenium dibromide sebr2  
220 BrOBr Bromine oxide brobr  
221 Br3- tribromide anion br3-  
222 I3- triiodide i3-  
223 HFCO formyl fluoride hfco  
224 BHF2 Difluoroborane bhf2  
225 BHCl2 Borane, dichloro- bhcl2  
226 CH2F2 Methane, difluoro- ch2f2  
227 CH2ClI chloroiodomethane ch2cli  
228 CH2BrI bromoiodomethane ch2bri  
229 CH2CHF Ethene, fluoro- ch2chf  
230 CH2CHF+ fluoroethene cation ch2chf+  
231 C2H3Cl Ethene, chloro- ch2chcl  
232 C2H3I Vinyl iodide c2h3i  
233 CH3CH2Cl Ethyl chloride c2h5cl  
234 CH3SiFH2 fluoromethylsilane ch3sifh2  
235 C2H5Br Ethyl bromide etbr  
236 C2H5I Ethyl iodide c2h5i  
237 XeF2 Xenon difluoride xef2  
238 C2H3CCH 1-Buten-3-yne c2h3cch  
239 H2CCCCH2 Butatriene h2cccch2  
240 C4H6 Cyclobutene c822355  
241 C4H6 Methylenecyclopropane c6142730  
242 CH2CCHCH3 1,2-Butadiene butad12  
243 CH2CHCHCH2 1,3-Butadiene c106990  
244 CH3CCCH3 2-Butyne c503173  
245 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
246 CH3CHCHCH3 2-Butene, (E)- bute2e  
247 CH3CHCHCH3 2-Butene, (Z)- bute2z  
248 B(CH3)3 trimethylborane bme3  
249 Al(CH3)3 trimethyl aluminum tma  
250 C(CH3)3 Tert-butyl radical tbutyl  
251 CH2CH(CH3)2 Isobutyl radical isobutyl  
252 CH3CHCH2CH3 2-Butyl radical butyl2  
253 CH3CH(CH3)CH3 Isobutane isobutane  
254 SiH(CH3)3 trimethylsilane trimsi  
255 P4 Phosphorus tetramer p4  
256 HCCCN Cyanoacetylene hcccn  
257 C3H3N acrylonitrile ch2chcn  
258 C2H5CN ethyl cyanide c2h5cn  
259 C3H7N Cyclopropylamine cpram  
260 C3H7N Azetidine azet  
261 C2H8N2 Ethylenediamine ethdiam  
262 CH3CH(NH2)CH3 2-Propanamine pram2  
263 N(CH3)3 Trimethylamine trimeam  
264 As(CH3)3 trimethyl arsine tmas  
265 Li2O2 dilithium dioxide li2o2  
266 Na2O2 disodium dioxide na2o2  
267 K2O2 dipotassium dioxide k2o2  
268 B2O2 Diboron dioxide b2o2  
269 NO3 Nitrogen trioxide no3  
270 SO3-- Sulfate dianion so3--  
271 TeO3 Tellurium trioxide teo3  
272 HNO3 Nitric acid hno3  
273 C2H2CO cyclopropenone c2h2co  
274 HCCCHO 2-propynal hcccho  
275 C2H2O2 Ethanedial c2h2o2  
276 C2H2O2+ Ethanedial cation c2h2o2+  
277 H2CS3 thiocarbonic acid h2cs3  
278 C2H3NO Nitrosoethylene c2h3no  
279 CH3ONO Methyl nitrite ch3ono  
280 C3H4O 2-Propyn-1-ol c107197  
281 C3H4O allenol c9000071  
282 C3H4O Cyclopropanone cpone  
283 C3H4O Methylketene c6004440  
284 NH2CONH2+ Urea cation urea+  
285 NH2CSNH2 Thiourea thiourea  
286 CH3COOH Acetic acid ch3cooh  
287 CH3OCHO methyl formate ch3ocho  
288 CHOCH2OH hydroxy acetaldehyde haa  
289 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
290 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
291 HCOOHH2O Formic acid water dimer hcoohh2o  
292 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
293 CH3CONH2 Acetamide acetamide  
294 C3H6O Propylene oxide prox  
295 CH3COCH3 Acetone acetone  
296 C3H6S Thietane thietane  
297 C3H6S Thiirane, methyl- methiirane  
298 C2H6O2 1,2-Ethanediol ethdiol  
299 CH3SOCH3 Dimethyl sulfoxide dmso  
300 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
301 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
302 CH3COHCH3+ acetone, protonated acetoneh+  
303 C3H7OH 1-Propanol proh  
304 CH3CHOHCH3 Isopropyl alcohol isoproh  
305 C3H7SH 1-Propanethiol prsh  
306 CH3CHSHCH3 2-Propanethiol isoprsh  
307 CH3SCH2CH3 Ethane, (methylthio)- etsme  
308 H2OCH3OCH3 water dimethylether dimer h2och3och3  
309 Na2F2 Sodium Fluoride Dimer na2f2  
310 Na2Cl2 Disodium dichloride na2cl2  
311 C2Cl2 dichloroacetylene c2cl2  
312 ClNO2 Nitryl chloride clno2  
313 N2F2 (Z)-Difluorodiazene n2f2_z  
314 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
315 CF2O Carbonic difluoride f2co  
316 CCl2O Phosgene cl2co  
317 BClF2 Chlorodifluoroborane bclf2  
318 AlF2Cl Aluminum chloride difluoride alclf2  
319 AlFCl2 Aluminum dichloride fluoride alcl2f  
320 AlCl3 Aluminum trichloride alcl3  
321 AlBr3 Aluminum Bromide albr3  
322 ClO3 Chlorine trioxide clo3  
323 BrO3- Bromate anion bro3-  
324 CF3 Trifluoromethyl radical cf3  
325 CCl3 Trichloromethyl radical ccl3  
326 SOCl2 thionyl chloride socl2  
327 SeOCl2 selenium oxychloride seocl2  
328 NF3 Nitrogen trifluoride nf3  
329 NF3+ Nitrogen trifluoride cation nf3+  
330 PF3 Phosphorus trifluoride pf3  
331 AsF3 Arsenic trifluoride asf3  
332 PCl3 Phosphorus trichloride pcl3  
333 SbF3 Antimony Trifluoride sbf3  
334 SbCl3 Antimony Trichloride sbcl3  
335 AsBr3 Arsenic tribromide asbr3  
336 NI3 Nitrogen triiodide ni3  
337 PI3 Phosphorus triiodide pi3  
338 ClSSCl Disulfur dichloride s2cl2  
339 BrF3 Bromine trifluoride brf3  
340 IF3 iodone trifluoride if3  
341 CHF3 Methane, trifluoro- chf3  
342 CHCl3 Chloroform chcl3  
343 SiHCl3 Trichlorosilane sihcl3  
344 CHCl2I dichloroiodomethane chcl2i  
345 CHBr3 bromoform chbr3  
346 CHI3 Iodoform chi3  
347 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
348 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
349 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
350 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
351 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
352 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
353 C2H2Br2 1,1-dibromoethene c2h2br2  
354 CH2FCHO Fluoroacetaldehyde ch2fcho  
355 CH3COF Acetyl fluoride ch3cof  
356 CH3COCl Acetyl Chloride ch3cocl  
357 CH3CHF2 Ethane, 1,1-difluoro- ch3chf2  
358 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
359 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
360 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
361 CH2CFCH3 2-fluoropropene 2fpro  
362 CH3CHCHF trans-1-Fluoro-1-propene propene1ft  
363 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
364 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
365 C3H9O+ trimethyl oxonium cation c3h9o+  
366 C5H6 1,3-Cyclopentadiene c542927  
367 C5H6 1-Buten-3-yne, 2-methyl- c78808  
368 C5H6 3-Penten-1-yne, (E)- c2004695  
369 C5H6 3-Penten-1-yne, (Z)- c1574409  
370 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
371 C5H6 Cyclopropylacetylene c6746947  
372 C5H7 1,3-pentadienyl radical pdyl  
373 C5H8 1,2-Butadiene, 3-methyl- c598254  
374 C5H8 1,2-Pentadiene c591957  
375 C5H8 1,3-Butadiene, 2-methyl- c78795  
376 C5H8 1,3-Pentadiene, (E)- c2004708  
377 C5H8 1,4-Pentadiene c591935  
378 C5H8 2,3-Pentadiene c591968  
379 C5H8 Cyclobutane, methylene- c1120565  
380 C5H8 Cyclopentene c142290  
381 CH3CCCH2CH3 2-Pentyne 2pentyne  
382 C5H10 1-Butene, 2-methyl- c563462  
383 C5H10 2-Butene, 2-methyl- c513359  
384 C5H10 2-Pentene, (E)- c646048  
385 C5H10 2-Pentene, (Z)- c627203  
386 C5H10 Cyclopentane c287923  
387 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
388 C5H11 2-Methylbut-2-yl radical c4348350  
389 C5H12 Butane, 2-methyl- buta2  
390 C5H12 Pentane pentane  
391 C5H12 Propane, 2,2-dimethyl- neopentane  
392 C3H2N2 Malononitrile c3h2n2  
393 C2H3N3 1H-1,2,4-Triazole c288880  
394 C3H4N2 1H-Pyrazole 1hpyraz  
395 C4H5N (E)-2-Butenenitrile c627269  
396 C4H5N (Z)-2-Butenenitrile c1190767  
397 C4H5N 2H-pyrrole pyrrole2  
398 C4H5N 3H-pyrrole pyrrole3  
399 C4H5N Cyclopropanecarbonitrile c5500210  
400 CH2CHCH2CN Allylcyanide ch2chch2cn  
401 C3H6N2 3-Aminopropionitrile c151188  
402 C5H8 Bicyclo[2.1.0]pentane c185944  
403 C5H8 Spiropentane c157404  
404 C4H9N Cyclobutylamine cbam  
405 C4H9N Pyrrolidine pyrrolidine  
406 C3H10N2 1,2-Diaminopropane diampr12  
407 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
408 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
409 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
410 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
411 B2O3 diboron trioxide b2o3  
412 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
413 CHOCOOH oxo acetic acid oaa  
414 H2SO4 Sulfuric acid h2so4  
415 CH3C(O)OO acetyl peroxy radical ch3coo2  
416 CH3NO3 Methyl nitrate ch3no3  
417 H3PO4 Phosphoric Acid h3po4  
418 C4H4O Furan furan  
419 C4H4O+ Furan cation furan+  
420 C4H4S Thiophene furans  
421 C3H4O2 β–Propiolactone beta  
422 C3H4O2 2-Propenoic acid propenoic2  
423 C3H4O2 propanedial propanedial  
424 C3H4O2 propenalol propenalol  
425 C2H4O3 trioxolane124 triox  
426 CH2CHCONH2 Acrylamide c79061  
427 CH5N3S Hydrazinecarbothioamide c79196  
428 H2NCH2COOH Glycine glycine  
429 CH3SO2NH2 methanesulfonamide ch3so2nh2  
430 C4H6O cis-2-butenal butenal2c  
431 C4H6O Cyclobutanone cbutone  
432 C4H6O Furan, 2,3-dihydro- furan23h  
433 C4H6O Furan, 2,5-dihydro- furan25h  
434 CH2CHOCHCH2 Vinyl ether vinylether  
435 CHOCHCHCH3 2-Butenal butenal2  
436 C4H6S Thiophene, 2,3-dihydro- thiop23h  
437 C4H6S Thiophene, 2,5-dihydro- thiop25h  
438 C2H6N2O Urea, methyl- c598505  
439 C3H6O2 1,3-Dioxolane dioxolane  
440 CH3CH2COOH Propanoic Acid propanoic  
441 CH3COOCH3 methyl acetate aame  
442 CH3SSSCH3 dimethyl trisulfide c2h6s3  
443 C3H7NO Propanamide propanam  
444 C2H3OC2H5 Ethene, ethoxy- c109922  
445 C4H8O Cyclobutanol c2919235  
446 C4H8O Furan, tetrahydro- thf  
447 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
448 CH3COCH2CH3 2-Butanone buta2one  
449 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
450 CHOCH2CH2CH3 Butanal butanal  
451 C3H8O2 1,3-Propanediol c504632  
452 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
453 C3H8O2 Methane, dimethoxy- c109875  
454 C3H8O2 Propylene glycol c57556  
455 C3H8S2 1,3-Propanedithiol c109808  
456 C4H10O 1-Butanol butanol1  
457 C4H10O 1-Propanol, 2-methyl- c78831  
458 C4H10O 2-Butanol, (.+/-.)- butanol2  
459 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
460 C4H10O Ethoxy ethane etoet  
461 C4H10O Propane, 2-methoxy- c598538  
462 C4H10O+ 1-Butanol cation butanol1+  
463 C2H5SC2H5 Diethyl sulfide etset  
464 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
465 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
466 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
467 FNO3 Fluorine nitrate fno3  
468 ClFO3 Perchloryl fluoride clfo3  
469 SO2Cl2 Sulfuryl chloride so2cl2  
470 F3NO Nitrogen trifluoride oxide f3no  
471 F3PO Phosphoryl fluoride pf3o  
472 Cl3PO Phosphoryl chloride pcl3o  
473 CF4 Carbon tetrafluoride cf4  
474 CF3Cl Methane, chlorotrifluoro- cf3cl  
475 SiF4 Silicon tetrafluoride sif4  
476 CF2Cl2 difluorodichloromethane cf2cl2  
477 CFCl3 Trichloromonofluoromethane cfcl3  
478 CCl4 Carbon tetrachloride ccl4  
479 CCl4+ Carbon tetrachloride cation ccl4+  
480 SiCl4 Silane, tetrachloro- sicl4  
481 CF3I trifluoroiodomethane cf3i  
482 CCl3I trichloroiodomethane ccl3i  
483 CFClBrI fluorochlorobromoiodomethane cfclbri  
484 CF2I2 difluorodiiodomethane cf2i2  
485 CCl2I2 dichlorodiiodomethane ccl2i2  
486 SiBr4 Silicon tetrabromide sibr4  
487 CBr3I tribromoiododmethane cbr3i  
488 GeBr4 Germanium tetrabromide gebr4  
489 CI4 tetraiodomethane ci4  
490 SiI4 silicon tetraiodide sii4  
491 SCl4 Sulfur tetrachloride scl4  
492 C2HF3 Trifluoroethylene c2hf3  
493 CHClCCl2 Trichloroethylene chclccl2  
494 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
495 HSO3F Fluorosulfonic acid hso3f  
496 CHClCCHCl 1,3-dichloroallene chclcchcl  
497 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
498 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
499 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
500 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
501 NH3BCl3 Amminetrichloroboron nh3bcl3  
502 CH2CClCHCH2 1,3-Butadiene, 2-chloro- c4h5cl  
503 C3H5ClO Oxirane, (chloromethyl)- c106898  
504 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
505 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
506 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
507 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
508 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
509 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
510 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
511 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
512 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
513 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
514 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
515 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
516 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
517 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
518 C4H9F 1-fluorobutane butaf1  
519 CH3CHFCH2CH3 2-fluorobutane butaf2  
520 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
521 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
522 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
523 XeF4 Xenon tetrafluoride xef4  
524 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
525 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
526 C6H5 phenyl phenyl  
527 C6H6 2,4-Hexadiyne hexadiyne  
528 C6H6 3,4-Dimethylenecyclobutene cb34m  
529 C6H6 Benzene benzene  
530 C6H6+ Benzene cation c6h6+  
531 C6H8 (E)-hexa-1,3,5-triene c821078  
532 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
533 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
534 C6H8 1,3-Cyclohexadiene cyhexadiene13  
535 C6H8 1,4-Cyclohexadiene cyhexadiene14  
536 C6H8 3-Methylenecyclopentene c930267  
537 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
538 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
539 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
540 C6H10 1,3-Hexadiene, (E)- hexdi13e  
541 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
542 C6H10 1,4-Hexadiene, (E)- hexdi14t  
543 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
544 C6H10 1-Butyne, 3,3-dimethyl- c917920  
545 C6H10 1-Hexyne hexyne1  
546 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
547 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
548 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
549 C6H10 2-Hexyne c764352  
550 C6H10 cyclohexene cyclohexene  
551 C6H10 Cyclopentene, 1-methyl- c693890  
552 C6H10 Cyclopentene, 3-methyl- c1120623  
553 C6H10 Cyclopentene, 4-methyl- c1759815  
554 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
555 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
556 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
557 C6H12 (E)-2-Hexene e2hexene  
558 C6H12 (E)-3-methylpent-2-ene c616126  
559 C6H12 (Z)-3-methylpent-2-ene c922623  
560 C6H12 (Z)-hex-2-ene z2hexene  
561 C6H12 2,3-dimethyl-but-2-ene tmeet  
562 C6H12 3-methylenepentane c760214  
563 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
564 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
565 C6H12 Cyclohexane cyclohexane  
566 C6H12 Cyclopentane, methyl- c96377  
567 C6H12 Ethylcyclobutane c4806615  
568 C6H14 Butane, 2,2-dimethyl- buta22  
569 C6H14 Butane, 2,3-dimethyl- buta23  
570 C6H14 Hexane hexane  
571 C6H14 Pentane, 2-methyl- penta2  
572 C6H14 Pentane, 3-methyl- penta3  
573 C4N2 2-Butynedinitrile c4n2  
574 C3H3N3 1,3,5-Triazine triazine135  
575 CH3N5 5-Aminotetrazole c4418615  
576 C4H4N2 1,3-Diazine diazine13  
577 C4H4N2 Pyrazine pyrazine  
578 C4H4N2 Pyridazine pyridazine  
579 C4H4N2 Succinonitrile c110612  
580 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
581 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
582 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
583 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
584 C5H5N E-2,4-pentadienenitrile bdcn  
585 C5H5N Pyridine pyridine  
586 B3N3H6 borazine borazine  
587 C6H6 Fulvene fulvene  
588 C4H6N2 1H-Imidazole, 2-methyl- c693981  
589 C5H7N (E)-2-Pentenenitrile c26294984  
590 C5H7N (E)-3-Pentenenitrile c16529661  
591 C5H7N (Z)-2-Pentenenitrile c25899507  
592 C5H7N 1H-Pyrrole, 1-methyl- c96548  
593 C5H7N Cyclobutanecarbonitrile c4426113  
594 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
595 C5H9N Butanenitrile, 2-methyl- c18936179  
596 C5H9N Pentanenitrile c110598  
597 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
598 C6H10 Bicyclo[3.1.0]hexane c285585  
599 C5H11N Cyclopentanamine cypentam  
600 C5H11N Piperidine piper  
601 C4H12N2 1,2-Butanediamine c4426486  
602 C4H12N2 2-Methyl-1,2-propanediamine c811938  
603 Li2CO3 Lithium Carbonate li2co3  
604 C2O4-- oxalate anion c2o4  
605 N2O4 Dinitrogen tetroxide n2o4  
606 C2H3NO3 Oxamic acid oxamic  
607 C4H4O2 2(5H)-Furanone furanone  
608 C4H4O2 2-Oxetanone, 4-methylene- c674828  
609 C2H4N2O2 Oxalamide oxalamide  
610 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
611 C3H4S3 1,3-Dithiolane-2-thione c822388  
612 C2H4O4 Formic acid dimer fadimer  
613 C4H5NO 3-Methylisoxazole isox3m  
614 C4H5NO Isoxazole, 5-methyl- c5765446  
615 C4H5NS 4-Methylthiazole c693958  
616 C5H6S Thiophene, 2-methyl- c554143  
617 C5H6S Thiophene, 3-methyl- c616444  
618 C4H6O2 γ–Butyrolactone c96480  
619 C4H6O2 2,3-Butanedione c431038  
620 C4H6O2 2-Propenoic acid, methyl ester c96333  
621 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
622 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
623 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
624 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
625 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
626 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
627 C4H6OS Vinyl sulfoxide c1115157  
628 CH6N4S Carbonothioic dihydrazide thiacarb  
629 C2H6N2O2 (E)-Azodioxymethane c37765154  
630 C2H6N2O2 Dimethylnitroamine c4164287  
631 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
632 C2H6O3S Sulfurous acid, dimethyl ester c616422  
633 C4H7NO 2-Pyrrolidinone c616455  
634 C4H7NO Methacrylamide c79390  
635 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
636 HCONH2CN2H4 formamide aminomethanimine dimer d13  
637 CH3CH(CH3)ONO Isopropyl nitrite c541424  
638 CH3CH(NH2)COOH Alanine alanine  
639 CH3NHCH2COOH Sarcosine sarcosine  
640 NH2CH2CH2COOH β–alanine betaalanine  
641 NH2COOC2H5 Urethane urethane  
642 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
643 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
644 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
645 NH2CONHC2H5 Urea, ethyl- c625525  
646 C4H8O2 1,3-Dioxane dioxan13  
647 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
648 C4H8O2 1,4-Dioxane dioxan14  
649 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
650 C4H8OS s-Ethyl thioacetate c625605  
651 C3H8O3 1,2,3-Propanetriol glycerin  
652 C3H8O2S (Methylsulfonyl)ethane c594434  
653 C4H9NO Butanamide c541355  
654 C4H9NO Propanamide, 2-methyl- c563837  
655 C5H10O 2-Butanone, 3-methyl- c563804  
656 C5H10O 2H-Pyran, tetrahydro- c142687  
657 C5H10O 2-methylbutyraldehyde 2meba  
658 C5H10O 2-Pentanone mpk  
659 C5H10O Cyclopentanol c96413  
660 C5H10O Oxetane, 3,3-dimethyl- c6921353  
661 C5H10O Pentanal pal  
662 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
663 C5H10S 3-Ethylthio-1-propene c5296628  
664 C5H10S Cyclopentanethiol c1679078  
665 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
666 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
667 C4H10O2 1,1-Dimethoxyethane c534156  
668 C4H10O2 1,3-Butanediol budiol13  
669 C4H10O2 1,4-Butanediol budiol14  
670 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
671 C4H10OS Diethyl sulfoxide c70291  
672 C4H10S2 1,4-Butanedithiol budisl14  
673 C4H11NO Diethylhydroxylamine c3710847  
674 C5H12O 1-Butanol, 2-methyl- c137326  
675 C5H12O 1-Butanol, 3-methyl- c123513  
676 C5H12O 1-Pentanol pentanol1  
677 C5H12O 2-Butanol, 3-methyl- c598754  
678 C5H12O 2-Pentanol peol2  
679 C5H12O 3-Pentanol pentan3ol  
680 C5H12O Butane, 1-methoxy- meobu  
681 C5H12O Propane, 1-ethoxy- proet  
682 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
683 C5H12S 1-Butanethiol, 2-methyl- c1878188  
684 C5H12S 1-Butanethiol, 3-methyl- c541311  
685 C5H12S 1-Pentanethiol c110667  
686 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
687 C5H12S 2-Butanethiol, 2-methyl- c1679090  
688 C5H12S 2-Butanethiol, 3-methyl- c2084186  
689 C5H12S Butane, 1-(methylthio)- c628295  
690 C5H12S Ethyl propyl sulfide c4110503  
691 C5H12S Propane, 2-(ethylthio)- c5145993  
692 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
693 CF3CN Acetonitrile, trifluoro- cf3cn  
694 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
695 B2F4 Diboron tetrafluoride b2f4  
696 B2Cl4 Diboron tetrachloride b2cl4  
697 C2F4 Tetrafluoroethylene c2f4  
698 C2F4+ Tetrafluoroethylene cation c2f4+  
699 C2FCl3 fluorotrichloroethene c2fcl3  
700 C2Cl4 Tetrachloroethylene c2cl4  
701 PF5 Phosphorus pentafluoride pf5  
702 PCl5 Phosphorus pentachloride pcl5  
703 SbCl5 Antimony pentachloride sbcl5  
704 BrF5 bromine pentafluoride brf5  
705 IF5 pentafluoroiodine if5  
706 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
707 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
708 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
709 C4H8Cl2 1,4-Dichlorobutane c110565  
710 C4H8Cl2 Butane, 1,2-dichloro- c616217  
711 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
712 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
713 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
714 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
715 C5H11Cl Pentane, 1-chloro- pencl1  
716 C6H5CH2 benzyl radical benzyl  
717 C6H5CH3 toluene toluene  
718 C7H8 cycloheptatriene cht  
719 C7H8 Norbornadiene norbor  
720 C7H8 Quadricyclane qucy  
721 C7H12 Norbornane nor  
722 C7H14 cycloheptane c7h14  
723 C7H16 2-methylhexane 2mhex  
724 C7H16 3-methylhexane hex3m  
725 C7H16 heptane heptane  
726 CH(CN)3 tricyanomethane mecn3  
727 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
728 C6H7N 2-Methylpyridine mp  
729 C6H5NH2 aniline aniline  
730 C6H13N 2-Methylpiperidine pip2m  
731 C6H13N cyclohexanamine cham  
732 C6H15N triethylamine tea  
733 N2O5 Dinitrogen pentoxide n2o5  
734 C6H5O phenoxy radical phenoxy  
735 C5H5NO 2(1H)-Pyridinone c72762006  
736 C5H5NO 2(3H)-Pyridinone c9000048  
737 C5H5NO 2(5H)-Pyridinone c9000037  
738 C5H5NO 2-Pyridinol c109104  
739 C5H5NO 3(2H)-Pyridinone c9000004  
740 C5H5NO 3(4H)-Pyridinone c9000026  
741 C5H5NO 3(6H)-Pyridinone c9000015  
742 C5H5NO 3-Pyridinol c109002  
743 C5H5NO 4(1H)-Pryidinone c9000060  
744 C5H5NO 4(3H)-Pryidinone c9000059  
745 C5H5NO 4-Pyridinol c626642  
746 C6H5OH phenol phenol  
747 C6H6O 2,4-Cyclohexadienone c24599573  
748 C6H5SH Benzenethiol phsh  
749 HO2CCHNH2CH2OH Serine serine  
750 C5H8O2 Acetylacetone acac  
751 C4H8O2S Sulfolane sulfolane  
752 CH(C2H3)3 trivinyl methane tvm  
753 C6H10O cyclohexanone chexo  
754 C6H12O hexanal c6h12o  
755 CF3COCl trifluoroacetyl chloride cf3cocl  
756 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
757 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
758 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
759 CCl3CHCl2 pentachloroethane ccl3chcl2  
760 C6H5F Fluorobenzene bzf  
761 C6H5Cl chlorobenzene bzcl  
762 C6H5Br bromobenzene bzbr  
763 C6H5CCH phenylacetylene phac  
764 C8H6 benzocyclobutadiene bcbd  
765 C8H6 Pentalene pentalene  
766 C6H5CHCH2 Styrene styrene  
767 C8H8 cubane cubane  
768 C8H8 cyclooctatetraene cot  
769 C6H5CH2CH3 Ethylbenzene etbz  
770 CH3C6H4CH3 meta-xylene mxylene  
771 CH3C6H4CH3 paraxylene pxylene  
772 C8H16 cyclooctane cyclooct  
773 (CH3)3CC(CH3)3 tetramethylbutane tmb  
774 C8H18 Octane c8h18  
775 C6H5CN phenyl cyanide phcn  
776 C4O4-- squarate dianion c4o4--  
777 S8 Octasulfur s8  
778 C4H4N2O2 Uracil uracil  
779 C6H5CHO benzaldehyde benzal  
780 C6H5OCH3 Anisole anisole  
781 C5H9NO2 Proline proline  
782 C6H12O2 Methyl pivalate c598981  
783 C6H12O2 Hexanoic acid hexa  
784 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
785 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
786 C2F6 hexafluoroethane c2f6  
787 C2Cl6 hexachloroethane c2cl6  
788 IF7 Iodine heptafluoride if7  
789 C6H4F2 metadifluorobenzene mdfb  
790 C6H4F2 orthodifluorobenzene odfb  
791 C6H4Cl2 1,2-dichlorobenzene dcb12  
792 C6H4Cl2 1,3-dichlorobenzene dcb13  
793 C9H8 Indene indene  
794 C9H12 n-propyl benzene prbz  
795 C5H4N4 purine purine  
796 C8H7N Indole indole  
797 C6H5NO2 Nitrobenzene c6h5no2  
798 C6H5COOH benzoic acid benzo  
799 CH3COC6H5 acetophenone acph  
800 C8H18O 1-Octanol octanol  
801 C10H16 adamantane adamantane  
802 C10H22 Decane decane  
803 C3F8 perfluoropropane c3f8  
804 Fe(CO)5 Iron pentacarbonyl ipc  
805 Fe(C5H5)2 ferrocene fecp2  
806 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
807 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
808 C12H8 Acenaphthylene acenaph  
809 C12H10 biphenyl biphenyl  
810 C12H10 Heptalene heptalene  
811 C6H12O6 Inositol inositol  
812 C6F6 hexafluorobenzene c6f6  
813 S2F10 disulphur decafluoride s2f10  
814 C13H10 Fluorene fluorene  
815 C14H10 Anthracene anth  
816 C14H10 Phenanthrene phenanthrene  
817 C12H10N2 azobenzene azobenzene  
818 C18H12 Tetracene tetracene  
819 C19H16 Triphenylmethane tpm  
820 C24H12 Coronene coronene  
821 C60 Buckminsterfullerene c60