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List of which calculations are completed at MP4 /6-31G*

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He Helium atom   
13 He- Helium atom anion 2SKh
14 He+ Helium atom cation 2SKh
15 HeH+ Helium hydride cation 1ΣC∞v
16 He2+ helium diatomic cation 2ΣuD∞h
17 Li Lithium atom 2SKh
18 Li- Lithium atom anion 1SKh
19 Li+ Lithium atom cation 1SKh
20 Na Sodium atom 2SKh
21 Na- Sodium atom anion 1SKh
22 Na+ Sodium atom cation 1SKh
23 K Potassium atom 2SKh
24 K- Potassium atom anion 1SKh
25 K+ Potassium atom cation 1SKh
26 Cu Copper atom 2SKh
27 Cu- Copper atom anion 1SKh
28 Cu+ Copper atom cation 1SKh
29 LiH Lithium Hydride 1ΣC∞v
30 LiH- lithium hydride anion 2ΣC∞v
31 LiH+ lithium hydride cation 2ΣC∞v
32 NaH sodium hydride 1ΣC∞v
33 NaH- sodium hydride anion 2ΣC∞v
34 NaH+ sodium hydride cation 2ΣC∞v
35 KH Potassium hydride 1ΣC∞v
36 KH+ Potassium hydrogen cation 2ΣC∞v
37 CuH Copper monohydride 1ΣC∞v
38 Be Beryllium atom 1SKh
39 Be- Beryllium atom anion 2PKh
40 Be+ Beryllium atom cation 2SKh
41 Mg Magnesium atom 1SKh
42 Mg- Magnesium atom anion 2PKh
43 Mg+ Magnesium atom cation 2SKh
44 Ca Calcium atom 1SKh
45 Ca- Calcium atom anion 2DKh
46 Ca+ Calcium atom cation 2SKh
47 Zn Zinc atom 1SKh
48 BeH beryllium monohydride 2ΣC∞v
49 BeH- berylium monohydride anion 1ΣC∞v
50 BeH+ beryllium monohydride cation 1ΣC∞v
51 MgH magnesium monohydride 2ΣC∞v
52 MgH- magnesium monohydride anion 1ΣC∞v
53 MgH+ magnesium monohydride cation 1ΣC∞v
54 CaH Calcium monohydride 2ΣC∞v
55 CaH+ Calcium monohydride cation 2ΣC∞v
56 TiH Titanium monohydride 4ΦC∞v
57 ZnH Zinc monohydride 2ΣC∞v
58 ZnH+ Zinc, protonated   
59 BeH2 beryllium dihydride 1ΣgD∞h
60 BeH2+ Beryllium dihydride cation 2ΣC∞v
61 BeH2+ Beryllium dihydride cation 2ΣuD∞h
62 BeH2+ Beryllium dihydride cation   
63 MgH2 magnesium dihydride 1ΣgD∞h
64 CaH2 Calcium Hydride 1ΣgD∞h
65 ZnH2 Zinc hydride 1ΣgD∞h
66 B Boron atom 2PKh
67 B Boron atom 4PKh
68 B- Boron atom anion 3PKh
69 B+ Boron atom cation 1SKh
70 Al Aluminum atom 2PKh
71 Al- Aluminum atom anion 3PKh
72 Al+ Aluminum atom cation 1SKh
73 Sc Scandium atom 2DKh
74 Sc+ Scandium cation 3DKh
75 Ga Gallium atom 2P 
76 Ga- Gallium atom anion 3POh
77 Ga+ Gallium atom cation 1S 
78 BH Boron monohydride 1ΣC∞v
79 BH Boron monohydride 3ΠC∞v
80 BH- boron monohydride anion 2ΠC∞v
81 BH- boron monohydride anion 4ΣC∞v
82 BH+ boron monohydride cation 2ΣC∞v
83 AlH aluminum monohydride 1ΣC∞v
84 AlH- aluminum monohydride anion 2ΠC∞v
85 AlH+ aluminum monohydride cation 2ΣC∞v
86 ScH Scandium monohydride 1ΣC∞v
87 ScH+ Scandium monohydride cation 2ΣC∞v
88 GaH Gallium monohydride 1ΣC∞v
89 GaH+ Gallium monohydride cation 2ΣC∞v
90 BH2 boron dihydride 2A1C2v
91 BH2- boron dihydride anion 3B1C2v
92 BH2- boron dihydride anion 1A1C2v
93 BH2+ Boron dihydride cation 1ΣgD∞h
94 AlH2 aluminum dihydride 2A1C2v
95 AlH2- aluminum dihydride anion 1A1C2v
96 AlH2+ aluminum dihydride cation 1ΣgD∞h
97 BH3 boron trihydride 1A1'D3h
98 BH3- boron trihydride anion 2A2"D3h
99 BH3+ boron trihydride cation 2E'D3h
100 BH3+ boron trihydride cation 2B2C2v
101 BH3+ boron trihydride cation  C2v
102 AlH3 aluminum trihydride 1A1'D3h
103 AlH3- aluminum trihydride anion 2A2"D3h
104 AlH3- aluminum trihydride anion  C3v
105 AlH3+ aluminum trihydride cation 2ED3h
106 AlH3+ aluminum trihydride cation 2A1C2v
107 ScH3 Scandium trihydride 1A1'D3h
108 ScH3 Scandium trihydride 1A1C3v
109 GaH3 Gallium trihydride 1A1'D3h
110 BH4 borohydride 2B2C2v
111 BH4- borohydride anion 1A1Td
112 AlH4- Aluminum tetrahydride anion 1A1Td
113 C Carbon atom 3P0Kh
114 C Carbon atom 3P1Kh
115 C- Carbon atom anion 4SKh
116 C- Carbon atom anion 2DKh
117 C+ Carbon atom cation 2PKh
118 Si Silicon atom 3PKh
119 Si Silicon atom 1SKh
120 Si- Silicon atom anion 4SKh
121 Si+ Silicon atom cation 2PKh
122 Ti Titanium atom 3FKh
123 Ge Germanium atom 3PKh
124 Ge- Germanium anion 4SKh
125 Ge+ Germanium cation 2PKh
126 CH Methylidyne 2Π1/2C∞v
127 CH Methylidyne 4Σ-C∞v
128 CH- methylidyne anion 3ΣC∞v
129 CH+ Methylidyne cation 1ΣC∞v
130 SiH Silylidyne 2ΠC∞v
131 SiH- silicon monohydride anion 3ΣC∞v
132 SiH+ silicon monohydride cation 1ΣC∞v
133 GeH germylidene 2ΠC∞v
134 GeH+ Germaniun monohyrdide cation 1ΣC∞v
135 CH2 Methylene 3B1C2v
136 CH2 Methylene 3ΣGD∞h
137 CH2 Methylene 1A1C2v
138 CH2- methylene anion 2B1C2v
139 CH2+ methylene cation 2A1C2v
140 CH2+ methylene cation 2ΠD∞h
141 SiH2 silicon dihydride 1A1C2v
142 SiH2 silicon dihydride 3B1C2v
143 SiH2- silicon dihydride anion 2B1C2v
144 SiH2+ silicon dihydride cation 2A1C2v
145 GeH2 germylene 1A1C2v
146 GeH2- germylene anion 2B1C2v
147 CH3 Methyl radical 2A1D3h
148 CH3- methyl anion 1A1C3v
149 CH3+ methyl cation 1A1'D3h
150 SiH3 Silyl radical 2A1C3v
151 SiH3- Silyl anion 1A1C3v
152 SiH3+ Silyl cation 1A1'D3h
153 GeH3 Germyl radical 2A1C3v
154 GeH3+ germyl cation 1A1'D3h
155 CD4 methane-d4 1A1Td
156 CH2D2 methane-d2 1A1C2v
157 CH3D methane-d 1A1C3v
158 CH4 Methane 1A1Td
159 CH4- Methane anion 2A1Td
160 CH4- Methane anion 2A1C3v
161 CH4+ Methane cation 2B1C2v
162 CH4+ Methane cation 2T2Td
163 CH4+ Methane cation 2B2D2d
164 CHD3 methane-d3 1A1C3v
165 SiH2D2 silane-d2   
166 SiH4 Silane 1A1Td
167 GeH4 Germane 1A1Td
168 SiH5+ Silane, protonated   
169 N Nitrogen atom 4SKh
170 N- Nitrogen atom anion 3SKh
171 N+ Nitrogen atom cation 3PKh
172 P Phosphorus atom 4SKh
173 P- Phosphorus atom anion 3PKh
174 P+ Phosphorus atom cation 3PKh
175 V Vanadium atom 4FKh
176 V+ Vanadium atom cation 5DKh
177 As Arsenic atomic 4SKh
178 As- Arsenic anion 3PKh
179 As+ Arsenic cation 3PKh
180 NH Imidogen 3Σ-C∞v
181 NH Imidogen 1Σ+C∞v
182 NH- Imidogen anion 2ΠC∞v
183 NH+ imidogen cation 2ΠC∞v
184 PH phosphorus monohydride 3Σ-C∞v
185 PH phosphorus monohydride 1ΔC∞v
186 PH- phosphorus monohydride anion 2ΠC∞v
187 PH+ phosphorus monohydride cation 2ΠC∞v
188 AsH Arsenic monohydride 3ΣC∞v
189 AsH Arsenic monohydride 1ΣC∞v
190 AsH+ Arsenic monohydride cation 2ΠC∞v
191 ND2 Amidogen-d2 2B1C2v
192 NH2 Amino radical 2B1C2v
193 NH2- amino anion 1A1C2v
194 NH2+ Amino cation 3B1C2v
195 NH2+ Amino cation 1A1C2v
196 PH2 Phosphino radical 2B1C2v
197 PH2- Phosphino anion 1A1C2v
198 PH2+ Phosphino cation 1A1C2v
199 AsH2 Arsenic dihydride 2A1C2v
200 AsH2+ Arsenic dihydride cation 1A1C2v
201 ND3 Ammonia-d3 1A1C3v
202 NH3 Ammonia 1A1C3v
203 NH3- Ammonia anion 2A1C3v
204 NH3+ ammonia cation 2A2"D3h
205 PH3 Phosphine 1A1C3v
206 PH3+ Phosphine cation 2A1C3v
207 AsH3 Arsine 1A1C3v
208 AsH3+ Arsine cation 2A1C3v
209 NH4 Ammonium radical   
210 NH4+ ammonium cation 1A1Td
211 PH4 Phosphoranyl radical   
212 PH4+ phosphonium cation   
213 O Oxygen atom 3SKh
214 O- Oxygen atom anion 2PKh
215 O+ Oxygen atom cation 4SKh
216 S Sulfur atom 3PKh
217 S Sulfur atom   
218 S- Sulfur atom anion 2PKh
219 S+ Sulfur atom cation 4SKh
220 Se Selenium atom 3PKh
221 Se- Selenium atom anion 2PKh
222 Se+ Selenium atom cation 4SKh
223 DO Hydroxyl-d 2ΠC∞v
224 OH Hydroxyl radical 2ΠC∞v
225 OH- hydroxide anion 1ΣC∞v
226 OH+ hydoxyl cation 3ΣC∞v
227 OH+ hydoxyl cation 1ΣC∞v
228 DS Mercapto-d 2ΠC∞v
229 HS Mercapto radical 2ΠC∞v
230 HS- mercapto anion 1ΣC∞v
231 HS+ sulfur monohydride cation 3ΣC∞v
232 CrH Chromium hydride 6ΣC∞v
233 CrH+ Chromium hydride cation 5ΣC∞v
234 HSe Selenium monohydride 2ΠC∞v
235 HSe- selenium monohydride anion 1ΣC∞v
236 HSe+ selenium monohydride cation 3ΣC∞v
237 HSe+ selenium monohydride cation 1ΣC∞v
238 D2O Deuterium oxide 1A1C2v
239 H2O Water 1A1C2v
240 H2O- water anion 2A1C2v
241 H2O- water anion 2A'Cs
242 H2O+ water cation 2B1C2v
243 HDO Water-d1 1A1C2v
244 D2S Hydrogen sulfide-d2 1A1C2v
245 H2S Hydrogen sulfide 1A1C2v
246 H2S- Hydrogen sulfide anion 2A'Cs
247 H2S+ Hydrogen sulfide cation 2B1C2v
248 H2Se Hydrogen selenide 1A1C2v
249 H2Se+ Hydrogen selenide cation 2B1C2v
250 H3O+ hydronium cation 1A1C3v
251 H3S+ Sulfonium cation 1A1C3v
252 H3Se+ Hydrogen Selenide, protonated 1A1C3v
253 F Fluorine atom 2PKh
254 F- Fluorine atom anion 1SKh
255 F+ Fluorine atom cation 3SKh
256 F+ Fluorine atom cation 1DKh
257 Cl Chlorine atom 2PKh
258 Cl- Chlorine atom anion 1SKh
259 Cl+ Chlorine atom cation 3PKh
260 Cl+ Chlorine atom cation 1DKh
261 Br Bromine atom 2PKh
262 Br- Bromine atom anion 1SKh
263 Br+ Bromine atom cation 3PKh
264 DF Hydrofluoric acid-d 1ΣC∞v
265 HF Hydrogen fluoride 1ΣC∞v
266 HF- hydrogen fluoride anion 2ΣC∞v
267 HF+ hydrogen fluoride cation 2ΠC∞v
268 DCl Hydrochloric acid-d 1ΣC∞v
269 HCl Hydrogen chloride 1ΣC∞v
270 HCl- hydrogen chloride anion 2ΣC∞v
271 HCl+ hydrogen chloride cation 2ΠC∞v
272 HBr hydrogen bromide 1ΣC∞v
273 HBr- hydrogen bromide anion 2ΣC∞v
274 HBr+ hydrogen bromide cation 2ΠC∞v
275 H2F+ dihydrogen fluoride cation 1A1C2v
276 H2Cl+ dihydrogen monochloride cation 1A1C2v
277 H2Br+ protonated hydrogen bromide 2A1C2v
278 Ne Neon atom 1SKh
279 Ne Neon atom   
280 Ne- Neon atom anion 2SKh
281 Ne+ Neon atom cation 2PKh
282 Ar Argon atom 1SKh
283 Ar- Argon atom anion 2SKh
284 Ar+ Argon atom cation 2PKh
285 Kr Krypton atom 1SKh
286 Kr+ Krypton cation 2PKh
287 HeLi+ Helium Lithium cation   
288 NeH neon hydrogen 2ΣC∞v
289 NeH+ neon hydrogen cation 1ΣC∞v
290 ArH+ Argon hydride cation 1ΣC∞v
291 KrH+ Protonated Krypton 1ΣC∞v
292 H2Ar H2 Ar dimer 1ΣC∞v
293 Li2 Lithium diatomic 1ΣgD∞v
294 Li2- lithium diatomic anion 2ΣuD∞h
295 Li2+ lithium diatomic cation 2ΣgD∞h
296 NaLi lithium sodium 1ΣC∞v
297 NaLi- lithium sodium anion 2ΣC∞v
298 NaLi+ lithium sodium cation 2ΣC∞v
299 LiK Lithium Potassium 1ΣC∞v
300 Na2 Sodium diatomic 1ΣgD∞h
301 Na2- sodium diatomic anion 2ΣuD∞h
302 Na2+ sodium diatomic cation 2ΣgD∞h
303 NaK Sodium Potassium 1ΣC∞v
304 NaK+ Sodium Potassium diatomic cation 1
305 K2 Potassium diatomic 1ΣgD∞h
306 Cu2 Copper diatomic 1ΣgD∞h
307 LiBe Lithium Beryllium 2ΣC∞v
308 LiMg Lithium magnesium 2ΣC∞v
309 NaBe Sodium Beryllium 2ΣC∞v
310 NaMg Sodium Magnesium 2ΣC∞v
311 Be2 Beryllium diatomic 1ΣgD∞h
312 Be2 Beryllium diatomic 3ΠgD∞h
313 Be2- Beryllium diatomic anion 2ΠuD∞h
314 Be2+ Beryllium diatomic cation 2ΣuD∞h
315 BeMg Beryllium Magnesium 1ΣC∞v
316 Mg2 Magnesium diatomic 1ΣgD∞h
317 Mg2- magnesium diatomic anion 2ΠUD∞h
318 Mg2+ magnesium diatomic cation 2ΣuD∞h
319 Ca2 Calcium diatomic 1ΣGD∞h
320 LiB Lithium boride 3ΠC∞v
321 LiAl Lithium Aluminum   
322 NaAl Sodium aluminum 1ΣC∞v
323 BeB Beryllium monoboride 2ΠC∞v
324 B2 Boron diatomic 3ΣgD∞h
325 B2 Boron diatomic 1ΣgD∞h
326 B2 Boron diatomic 5ΣuD∞h
327 B2- Boron diatomic anion 4ΣgD∞h
328 B2+ Boron diatomic cation 2ΠD∞h
329 BAl Boron Aluminum 3ΣC∞v
330 Al2 Aluminum diatomic 3ΣgD∞h
331 Al2 Aluminum diatomic 1ΣgD∞h
332 Al2- aluminum diatomic anion 4ΣgD∞h
333 Al2+ aluminum diatomic cation 2ΣgD∞h
334 BGa Boron Gallium 3ΣC∞v
335 AlGa Aluminum Gallium 3ΣC∞v
336 AlGa Aluminum Gallium 1ΣC∞v
337 Ga2 Gallium diatomic 3Piu 
338 HBBH Diborane(2) 3ΣGD∞h
339 LiBH4 Lithium borohydride 1A1C3v
340 B2H4 Diborane(4) D2d 1A1D2d
341 HBHHBH Diborane(4) C2V 1A1C2v
342 B2H6 Diborane 1AgD2h
343 B2H6+ Diborane cation   
344 Al2H6 dialane 1AGD2h
345 Ga2H6 digallane 1AGD2h
346 LiC Lithium Carbide 4ΣC∞v
347 BeC Beryllium Carbide 3Σ-C∞v
348 BeC Beryllium Carbide   
349 CaC Calcium monocarbide   
350 BC boron monocarbide 4Σ-C∞v
351 BC boron monocarbide 2ΠC∞v
352 BC- boron monocarbide anion 3ΠuC∞v
353 BC- boron monocarbide anion 1Σg+C∞v
354 BC+ boron monocarbide cation 3ΣC∞v
355 BC+ boron monocarbide cation 1ΣC∞v
356 AlC Aluminum carbide 4ΣC∞v
357 BSi Boron silicide 4ΣC∞v
358 BSi Boron silicide 2ΣC∞v
359 C2 Carbon diatomic 1Σg+D∞h
360 C2 Carbon diatomic 3ΠuD∞h
361 C2- carbon diatomic anion 2ΣgD∞h
362 C2+ carbon diatomic cation 4ΣgD∞h
363 C2+ carbon diatomic cation 2ΠD∞h
364 SiC silicon monocarbide 3ΣC∞v
365 SiC silicon monocarbide 1ΣC∞v
366 SiC+ silicon monocarbide cation 2ΠC∞v
367 Si2 Silicon diatomic 3ΣgD∞h
368 Si2 Silicon diatomic 1ΣgD∞h
369 Si2- silcon diatomic anion 2ΣgD∞h
370 Si2+ silcon diatomic cation 2ΠD∞h
371 GeC Germanium monocarbide 1ΣC∞v
372 GeC Germanium monocarbide   
373 SiGe Silicon Germanium   
374 Ge2 Germanium diatomic 3ΣgD∞h
375 C2H Ethynyl radical 2ΣC∞v
376 C2H- Ethynyl anion 1ΣC∞v
377 C2H+ Ethynyl cation 3ΠC∞v
378 C2H+ Ethynyl cation 1ΣC∞v
379 ZnCH2 Zinc methylene 3B1C2v
380 ZnCH2 Zinc methylene 1A'Cs
381 C2H2 Acetylene 1ΣgD∞h
382 C2H2+ acetylene cation 2ΠuD∞h
383 C2H2+ acetylene cation   
384 CCH2 vinylidene 1A1C2v
385 CCH2 vinylidene 3B2C2v
386 H2CC- vinylidene anion   
387 HCCH- acetylene anion   
388 HCCH- acetylene anion   
389 CH3Li methyl lithium 1A1C3v
390 CuCH3 monomethyl copper 1A1C3v
391 ZnCH3 Zinc monomethyl 2A1C3v
392 CH2BH methyleneborane 1A1C2v
393 C2H3 vinyl 2A'Cs
394 C2H3- vinyl anion 1A'Cs
395 C2H3+ vinyl cation 1A1C2V bridging H
396 C2H3+ vinyl cation 1A1C2V HCCH2
397 C2H4 Ethylene 1AgD2h
398 C2H4- Ethylene anion 2B2gD2h
399 C2H4- Ethylene anion 2AgC2h
400 C2H4+ Ethylene cation 2B3uD2h
401 C2H4+ Ethylene cation 2B3D2
402 CH3CH methylmethylene 3A"Cs
403 CH2SiH2 silaethylene 1A1C2v
404 Si2H4 Disilene   
405 CH3BH2 methylborane 1A'Cs
406 C2H5 Ethyl radical 2A'Cs
407 C2H5- Ethyl anion 1A'Cs
408 C2H5+ Ethyl cation 1A1C2v
409 C2H6 Ethane 1A1gD3d
410 C2H6 Ethane 1A1'D3h
411 C2H6+ ethane cation 2BgC2h
412 CH3SiH3 methyl silane 1A1C3
413 Si2H6 disilane 1EuD3d
414 GeH3CH3 methyl germane 1A1C3v
415 C2H7+ Ethane, protonated 1AC2
416 LiN Lithium Nitride 3ΣC∞v
417 LiN Lithium Nitride 1ΣC∞v
418 LiN+ Lithium Nitride cation 4ΣC∞v
419 LiP Lithium monophosphide   
420 LiP Lithium monophosphide   
421 BeN Beryllium mononitride 4ΣC∞v
422 BeN Beryllium mononitride 2ΠC∞v
423 BeN- Beryllium mononitride anion 1ΣC∞v
424 BeN+ Beryllium mononitride cation 3ΣC∞v
425 BeN+ Beryllium mononitride cation 1ΣC∞v
426 MgN Magnesium Nitride   
427 MgN Magnesium Nitride   
428 BN- boron nitride anion 2ΣC∞v
429 AlN- aluminum mononitride anion 2ΣC∞v
430 AlN+ aluminum mononitride cation 2ΠC∞v
431 BP Boron monophosphide 3ΠC∞v
432 BP Boron monophosphide 1ΣC∞v
433 AlP Aluminum monophosphide 3ΣC∞v
434 AlP Aluminum monophosphide 3ΠC∞v
435 AlP Aluminum monophosphide 1ΣC∞v
436 GaN Gallium mononitride 3ΠC∞v
437 GaN Gallium mononitride 1ΣC∞v
438 GaP Gallium monophosphide 3ΣC∞v
439 GaP Gallium monophosphide 1ΣC∞v
440 GaAs Gallium arsenide 3Π 
441 GaAs Gallium arsenide 1Σ 
442 BN boron nitride 3ΠC∞v
443 BN boron nitride 1ΣC∞v
444 BN+ boron nitride cation 2ΠC∞v
445 AlN Aluminum nitride 3ΠiC∞v
446 AlN Aluminum nitride 1ΣC∞v
447 CN Cyano radical 2ΣC∞v
448 CN- cyanide anion 1ΣC∞v
449 CN+ Cyano cation 1ΣC∞v
450 CP Carbon monophosphide 2ΣC∞v
451 CP- carbon monophosphide anion 1ΣC∞v
452 CP+ carbon monophosphide cation 3ΣC∞v
453 CP+ carbon monophosphide cation 1ΣC∞v
454 SiN- silicon mononitride anion 1ΣC∞v
455 SiN+ silicon mononitride cation 3ΠC∞v
456 SiP Silicon monophosphide 2ΠC∞v
457 SiP- Silicon monophosphide anion 1ΣC∞v
458 SiP+ Silicon monophosphide cation 3ΣC∞v
459 SiP+ Silicon monophosphide cation 1ΣC∞v
460 N2 Nitrogen diatomic 1ΣgD∞h
461 N2- nitrogen diatomic anion 2ΠgD∞h
462 N2+ diatomic nitrogen cation 2ΣgD∞h
463 PN Phosphorus mononitride 1ΣC∞v
464 PN- phosphorus nitride anion 2ΠC∞v
465 PN+ phosphorus nitride cation 2ΠC∞v
466 P2 Phosphorus diatomic 1ΣgD∞h
467 P2- phosphorus diatomic anion 2ΠgD∞h
468 P2+ phosphorus diatomic cation 2ΠUD∞h
469 AsN Arsenic mononitride 1ΣC∞v
470 AsP Arsenic monophosphide 1ΣC∞v
471 As2 Arsenic diatomic 1ΣgD∞h
472 HNB hydrogen nitrogen boron 2ΣC∞v
473 HCN Hydrogen cyanide 1ΣC∞v
474 HCN- Hydrogen cyanide anion 2A'Cs
475 HCN+ hydrogen cyanide cation 2ΠC∞v
476 HNC+ hydrogen isocyanide cation   
477 NNH Dinitrogen monohydride 2A'Cs
478 NNH+ Dinitrogen monohydride cation 1ΣC∞v
479 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
480 LiNH2 lithium amide   
481 HBNH Boranimine 1ΣC∞v
482 CNH2 Aminomethylidyne radical 2B2C2v
483 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
484 H2CN Dihydrogen cyanide radical 2B2C2v
485 H2CN+ hydrocyanonium cation 1A1C2v
486 HCNH methyleneazane 2A'CS cis
487 HCNH methyleneazane 2A'CS trans
488 HCNH+ N-protonated HCN 1ΣC∞v
489 N2H2 (E)-diazene 1AgC2h
490 N2H2 (Z)-Diazene 1A1C2v
491 N2H2+ trans-diazene cation 2AGC2h
492 CH2NH Methanimine 1A'Cs
493 CH2NH+ Methanimine cation   
494 CHNH2 aminomethylene   
495 CHNH2+ Aminocarbene cation   
496 CH2PH Phosphaethene 1A'Cs
497 BH2NH2 Boranamine   
498 CH2NH2+ methyleneamine cation 1A1C2v
499 N2H4 Hydrazine 1AC2
500 N2H4+ hydrazine cation 2AGC2h
501 P2H4 Diphosphine 1AC2
502 CH3NH2 methyl amine 1A'Cs
503 CH3NH2+ methyl amine cation 2A'Cs
504 CH3PH2 Methyl phosphine 1A'Cs
505 SiH3NH2 Silane, amino   
506 N2H5+ protonated hydrazine 1A'Cs
507 BH3PH3 borane phosphine   
508 BH3NH3 borane ammonia 1A1C3v
509 CH3NH3 methyl ammonium radical 2A1C3v
510 CH3NH3+ protonated methylamine 1A1C3v
511 CH3PH3+ methyl phosphine, protonated 1A1C3v
512 NH3NH3 Ammonia Dimer 1AgC2h
513 NH3NH3 Ammonia Dimer 1A'Cs
514 N2H7+ ammonia ammonium dimer   
515 LiO lithium oxide 2ΣC∞v
516 LiO- lithium oxide anion 3ΣC∞v
517 LiO+ lithium oxide cation 3ΣC∞v
518 LiO+ lithium oxide cation 1ΣC∞v
519 LiS Lithium monosulfide 2ΠC∞v
520 LiS+ Lithium sulfide cation 3ΣC∞v
521 NaO sodium monoxide 2ΣC∞v
522 NaO- sodium oxide anion 1ΣC∞v
523 NaO+ sodium oxide cation 3ΣC∞v
524 KO Potassium monoxide 2ΣC∞v
525 KO+ Potassium monoxide cation 3ΣC∞v
526 NaS Sodium sulfide 2ΠC∞v
527 CuO Copper Monoxide 2ΠC∞v
528 BeO beryllium oxide 1ΣC∞v
529 BeO- Beryllium monoxide anion 2ΣC∞v
530 BeO+ Beryllium monoxide cation 2ΠC∞v
531 BeS beryllium sulfide 1ΣC∞v
532 MgO magnesium oxide 1Σ+C∞v
533 MgO- magnesium oxide anion 2ΣC∞v
534 MgO+ magnesium oxide cation 2ΠC∞v
535 CaO Calcium monoxide 1ΣC∞v
536 MgS magnesium sulfide 1ΣC∞v
537 MgS- magnesium sulfide anion 2ΣC∞v
538 MgS+ magnesium sulfide cation 2ΠC∞v
539 CaS Calcium sulfide 1ΣC∞v
540 ZnO zinc monoxide 1ΣC∞v
541 ZnS Zinc sulfide 1Σ+C∞v
542 BeS- Beryllium monosulfide anion 2ΣC∞v
543 BeS+ Beryllium monosulfide cation 2ΠC∞v
544 BO boron monoxide 2ΣC∞v
545 BO- boron monoxide anion 1ΣC∞v
546 AlO Aluminum monoxide 2ΣC∞v
547 AlO- Aluminum monoxide anion 1ΣC∞v
548 AlO+ aluminum monoxide cation 1ΣC∞v
549 BS boron sulfide 2ΣC∞v
550 BS- boron monosulfide anion 1ΣC∞v
551 BS+ boron monosulfide cation 1ΣC∞v
552 AlS Aluminum sulfide 2ΣC∞v
553 AlS- aluminum monosulfide anion 1ΣC∞v
554 AlS+ aluminum monosulfide cation 1ΣC∞v
555 ScO Scandium monoxide 2ΣC∞v
556 GaO Gallium monoxide 2ΣC∞v
557 BO+ boron monoxide cation 1ΣC∞v
558 CO Carbon monoxide 1ΣC∞v
559 CO Carbon monoxide 3ΠC∞v
560 CO- carbon monoxide anion 2ΠC∞v
561 CO+ carbon monoxide cation 2ΣC∞v
562 CS carbon monosulfide 1ΣC∞v
563 CS- carbon monosulfide anion 2ΠC∞v
564 CS+ carbon monosulfide cation 2ΣC∞v
565 SiO Silicon monoxide 1ΣC∞v
566 SiO- silicon monoxide anion 2ΠC∞v
567 SiO+ silicon monoxide cation 2ΣC∞v
568 SiS silicon monosulfide 1ΣC∞v
569 SiS- silicon monosulfide anion 2ΠC∞v
570 SiS+ silicon monosulfide cation 2ΣC∞v
571 TiO Titanium monoxide 3ΔC∞v
572 CSe Carbon monoselenide 1ΣC∞v
573 CSe- Carbon monoselenide anion 2ΠC∞v
574 GeO Germanium monoxide 1ΣC∞v
575 GeO+ Germanium monoxide cation 2ΣC∞v
576 GeS Germanium monosulfide 1ΣC∞v
577 SiSe Silicon Monoselenide   
578 SiSe+ Silicon Monoselenide cation   
579 NO Nitric oxide 2ΠC∞v
580 NO- nitric oxide anion 3ΣC∞v
581 NO- nitric oxide anion 1ΔC∞v
582 NO+ nitric oxide cation 1ΣC∞v
583 NS Mononitrogen monosulfide 2ΠC∞v
584 NS- nitrogen sulfide anion 3ΣC∞v
585 NS- nitrogen sulfide anion 1ΣC∞v
586 NS+ nitrogen sulfide cation 1ΣC∞v
587 PO Phosphorus monoxide 2ΠC∞v
588 PO- phosphorus monoxide anion 3ΣC∞v
589 PO+ phosphorus monoxide cation 1ΣC∞v
590 PS phosphorus sulfide 2ΣC∞v
591 PS- phosphorus monosulfide anion 3ΣC∞v
592 PS- phosphorus monosulfide anion 1ΣC∞v
593 PS+ phosphorus monosulfide cation 1ΣC∞v
594 VO Vanadium monoxide 4Σ- 
595 AsO Arsenic monoxide 2ΠC∞v
596 NSe Nitrogen monoselenide 2ΠC∞v
597 AsS Arsenic monosulfide 2ΠC∞v
598 PSe Phosphorus monoselenide 2ΠC∞v
599 AsSe Arsenic monoselenide 2ΠC∞v
600 O2 Oxygen diatomic 3ΣgD∞h
601 O2 Oxygen diatomic 1ΔgD∞h
602 O2- oxygen diatomic anion 2ΠD∞h
603 O2+ diatomic oxygen cation 2ΠgD∞h
604 SO Sulfur monoxide 3ΣC∞v
605 SO Sulfur monoxide 1ΣC∞v
606 SO- sulfur monoxide anion 2ΠC∞v
607 SO+ sulfur monoxide cation 2ΠC∞v
608 S2 Sulfur diatomic 3ΣgD∞h
609 S2 Sulfur diatomic 1ΣD∞h
610 S2- sulfur diatomic anion 2ΠD∞h
611 S2+ sulfur diatomic cation 2ΠD∞h
612 SeO Selenium monoxide 3ΣC∞v
613 SeO Selenium monoxide 1?C∞v
614 SeO- selenium monoxide anion 2ΠC∞v
615 SeO+ selenium monoxide cation 2ΠC∞v
616 SeS Selenium monosulfide 3ΣC∞v
617 SeS- selenium monosulfide anion 2ΠC∞v
618 SeS+ selenium monosulfide cation 2ΠC∞v
619 Se2 Selenium diatomic 3ΣgD∞h
620 Se2 Selenium diatomic 1Σg+D∞h
621 Se2- selenium diatomic anion 2ΠD∞h
622 Se2+ selenium diatomic cation 2ΠgD∞h
623 LiOH lithium hydroxide 1ΣC∞v
624 NaOH sodium hydroxide 1ΣC∞v
625 KOH Potassium hydroxide 1ΣC∞v
626 BeOH beryllium monohydroxide 2A'Cs
627 BeOH beryllium monohydroxide 2ΣC∞v
628 MgOH magnesium hydroxide 2A'Cs
629 CaOH Calcium monohydroxide 2Σ+C∞v
630 HBO Boron hydride oxide 1ΣC∞v
631 HBS hydrogen boron sulfide 1ΣC∞v
632 COH Hydroxymethylidyne   
633 COH+ Carbon Monoxide, protonated 1ΣC∞v
634 HCO Formyl radical 2A'Cs
635 HCO- formyl anion 1A'Cs
636 HCO+ Formyl cation 1ΣC∞v
637 HCS Thioformyl radical 2A'Cs
638 HCS- Thioformyl anion 1A'Cs
639 HCS+ Thioformyl cation 1ΣC∞v
640 HNO Nitrosyl hydride 1A'Cs
641 HNO- Nitrosyl hydride anion 2A"Cs
642 HNO+ Nitrosyl hydride cation 2A'Cs
643 NOH Hydroxyimidogen 3A"Cs
644 NOH+ O-protonated nitric oxide 2A'Cs
645 HNS Sulfur imide 1A'Cs
646 HNS- Sulfur imide anion 2ACs
647 HO2 Hydroperoxy radical 2A"Cs
648 HO2- Hydroperoxy anion 1A'Cs
649 HO2+ Hydroperoxy cation 3A"Cs
650 HO2+ Hydroperoxy cation 1A'Cs
651 HSO+ Sulfur Monoxide, S-protonated   
652 SOH Sulfur Hydroxide   
653 SOH+ Sulfur Monoxide, protonated   
654 HS2 Thiosulfeno radical 2A"Cs
655 H2CO Formaldehyde 1A1C2v
656 H2CO- formaldehyde anion 2A'Cs
657 H2CO- formaldehyde anion   
658 H2CO+ formaldehyde cation 2B2C2v
659 HOCH hydroxycarbene 1A'CS trans
660 HOCH hydroxycarbene 1A'CS cis
661 H2CS Thioformaldehyde 1A1C2v
662 H2CS- thioformaldehyde anion   
663 H2CS- thioformaldehyde anion   
664 H2CS+ thioformaldehyde cation 2B2C2v
665 H2NO nitroxide 2B1C2v
666 H2NO nitroxide 2A'Cs
667 H2O2 Hydrogen peroxide 1AC2
668 H2O2 Hydrogen peroxide 1AgC2h
669 H2O2+ Hydrogen peroxide cation 2BgC2h
670 H2O2+ Hydrogen peroxide cation 2A1C2v
671 H2OO water oxide   
672 HOSH hydrogen thioperoxide   
673 H2S2 Disulfane 1AC2
674 H2S2+ hydrogen disulfide cation 2BgC2h
675 CH2OH Hydroxymethyl radical 2AC1
676 CH2OH+ hydroxymethyl cation 1A'Cs
677 CH3O- methoxy anion 1A1C3v
678 CH3O+ Methoxy cation 3A1C3v
679 CH3S thiomethoxy 2A'C3v
680 H2CSH+ Thioformaldehyde, protonated 1A'Cs
681 NH2OH hydroxylamine 1A'Cs
682 NH2OH+ Hydroxylamine cation   
683 NH3O Ammonia Oxide 1A1C3v
684 H2POH Phosphinous acid 1A1'CS trans
685 H2POH Phosphinous acid 1A1'CS cis
686 H3PO Phosphine oxide 1A1C3v
687 NH2SH Thiohydroxylamine   
688 NH2SH Thiohydroxylamine   
689 NH3S sulfidoazane   
690 H3O2+ hydrogen peroxide, protonated 1A'Cs
691 CH3OH Methyl alcohol 1A'Cs
692 CH3OH- Methyl alcohol anion 2A'Cs
693 CH3OH- Methyl alcohol anion 2A'CS eclipsed
694 CH3OH+ Methyl alcohol cation 2A"Cs
695 CH3OH+ Methyl alcohol cation 2AC1
696 CH3SH Methanethiol 1A'Cs
697 CH3SH+ Methanethiol cation 2A"Cs
698 SiH3OH silanol   
699 CH3SeH Methane selenol 1A'Cs
700 NH2OH2+ protonated hydroxylamine   
701 NH3OH+ N-protonated hydroxylamine   
702 H2OH2O water dimer 1A'Cs
703 CH3OH2+ Methanol, protonated 1A'Cs
704 CH3SH2+ protonated methylsulfide 1A'Cs
705 H5O2+ Dihydroxonium ion 1AC2
706 LiF lithium fluoride 1ΣC∞v
707 LiCl lithium chloride 1ΣC∞v
708 LiCl- lithium chloride anion 2ΣC∞v
709 LiCl+ lithium chloride cation 2ΠC∞v
710 NaF sodium fluoride 1ΣC∞v
711 NaF- sodium fluoride anion 2ΣC∞v
712 NaF+ sodium fluoride cation 2ΣC∞v
713 KF Potassium Fluoride 1ΣC∞v
714 NaCl Sodium Chloride 1ΣC∞v
715 NaCl- sodium chloride anion 2ΣC∞v
716 NaCl+ sodium chloride cation 2ΠC∞v
717 KCl Potassium Chloride 1ΣC∞v
718 CuF Copper monofluoride 1ΣC∞v
719 LiBr Lithium Bromide 1ΣC∞v
720 LiBr- lithium bromide anion 2ΣC∞v
721 LiBr+ lithium bromide cation 2ΠC∞v
722 CuCl Copper monochloride 1ΣC∞v
723 NaBr Sodium Bromide 1ΣC∞v
724 NaBr- sodium bromide anion 2ΣC∞v
725 NaBr+ sodium bromide cation 2ΠC∞v
726 KBr Potassium Bromide 1ΣC∞v
727 LiF- lithium fluoride anion 2ΣC∞v
728 LiF+ lithium fluoride cation 2ΠC∞v
729 BeF Beryllium monofluoride 2ΣC∞v
730 BeF- Beryllium monofluoride anion 1ΣC∞v
731 BeF+ Beryllium monofluoride cation 1ΣC∞v
732 BeCl beryllium monochloride 2ΣC∞v
733 MgF Magnesium monofluoride 2ΣC∞v
734 MgF- magnesium fluoride anion 1ΣC∞v
735 MgF+ magnesium fluoride cation 1ΣC∞v
736 CaF Calcium monofluoride 2ΣC∞v
737 MgCl magnesium monochloride 2ΣC∞v
738 MgCl- magnesium monochloride anion 1ΣC∞v
739 MgCl+ magnesium monochloride cation 1ΣC∞v
740 CaCl calcium monochloride 2ΣC∞v
741 TiCl Titanium Monochloride 4ΣC∞v
742 ZnF Zinc monofluoride 2ΣC∞v
743 ZnCl Zinc monochloride 2ΣC∞v
744 CaBr Calcium monobromide   
745 BeCl- beryllium monochloride anion 1ΣC∞v
746 BeCl+ beryllium monochloride cation 1ΣC∞v
747 BF Boron monofluoride 1ΣC∞v
748 BF- Boron monofluoride anion 2ΠC∞v
749 BF+ Boron monofluoride cation 2ΣC∞v
750 AlF Aluminum monofluoride 1Σ+C∞v
751 AlF- Aluminum monofluoride anion 2ΠC∞v
752 AlF+ Aluminum monofluoride cation 2ΣC∞v
753 BCl boron monochloride 1ΣC∞v
754 BCl- boron monochloride anion 2ΠC∞v
755 BCl+ boron monochloride cation 2ΣC∞v
756 AlCl Aluminum monochloride 1ΣC∞v
757 AlCl- aluminum monochloride anion 2ΠC∞v
758 AlCl+ aluminum monochloride cation 2ΣC∞v
759 ScF Scandium monofluoride 1ΣC∞v
760 BBr Boron monobromide 1ΣC∞v
761 GaF Gallium monofluoride 1ΣC∞v
762 GaF+ Gallium monofluoride cation 2ΣC∞v
763 AlBr Aluminum monobromide   
764 GaCl Gallium monochloride 1ΣGC∞v
765 GaCl+ Gallium monochloride cation 2ΣC∞v
766 CF Fluoromethylidyne 2ΠC∞v
767 CF- carbon monofluoride anion 3ΣC∞v
768 CF- carbon monofluoride anion 1ΣC∞v
769 CF+ carbon monofluoride cation 1ΣC∞v
770 CCl carbon monochloride 2ΠC∞v
771 CCl- carbon monochloride anion 3ΣC∞v
772 CCl+ carbon monochloride cation 1ΣC∞v
773 SiF silicon monofluoride 2ΠC∞v
774 SiF- silicon monofluoride anion 3ΣC∞v
775 SiF+ silicon monofluoride cation 1ΣC∞v
776 SiCl Clorosilylidyne 2ΠC∞v
777 SiCl- silicon monochloride anion 3ΣC∞v
778 SiCl+ silicon monochloride cation 1ΣC∞v
779 CBr Carbon monobromide 2ΠC∞v
780 GeF Germanium monofluoride 2ΠC∞v
781 GeF+ Germanium monofluoride cation 1ΣC∞v
782 GeCl Germanium monochloride 2ΠC∞v
783 GeCl+ Germanium monochloride cation   
784 SiBr Silicon monobromide 2ΠC∞v
785 SiBr+ Silicon monobromide cation   
786 NF nitrogen fluoride 3ΣC∞v
787 NF nitrogen fluoride 1ΣC∞v
788 NF- nitrogen monofluorine anion 2ΠC∞v
789 NF+ nitrogen monofluoirde cation 2ΠC∞v
790 NCl nitrogen monochloride 3ΣC∞v
791 NCl nitrogen monochloride 1ΣC∞v
792 NCl- nitrogen monochloride anion 2ΠC∞v
793 NCl+ nitrogen monochloride cation 2ΠC∞v
794 PF phosphorus monofluoride 3ΣC∞v
795 PF phosphorus monofluoride 1ΔC∞v
796 PF- phosphorus monofluoride anion 2ΠC∞v
797 PF+ phosphorus monofluoride cation 2ΠC∞v
798 PCl phosphorus chloride 3ΣC∞v
799 PCl phosphorus chloride 1ΣC∞v
800 PCl- phosphorus monochloride anion 2ΠC∞v
801 PCl+ phosphorus monochloride cation 2ΠC∞v
802 AsF Arsenic monofluoride 3ΣC∞v
803 AsF Arsenic monofluoride 1ΔC∞v
804 NBr nitrogen monobromide 3Σ-C∞v
805 AsCl Arsenic monochloride 3ΣC∞v
806 PBr Phosphorus monobromide   
807 FO Oxygen monofluoride 2ΠC∞v
808 FO- flourine oxide anion 1ΣC∞v
809 FO+ fluorine monoxide cation 3ΣC∞v
810 ClO Monochlorine monoxide 2ΠC∞v
811 ClO- chlorine monoxide anion 1ΣC∞v
812 ClO+ chlorine monoxide cation 3ΣC∞v
813 ClO+ chlorine monoxide cation 1ΣC∞v
814 SF Monosulfur monofluoride 2ΠC∞v
815 SF- sulfur monofluoride anion 1ΣC∞v
816 SF+ sulfur monofluoride cation 3ΣC∞v
817 SF+ sulfur monofluoride cation 1ΣC∞v
818 SCl sulfur monochloride 2ΠC∞v
819 SCl- sulfur monochloride anion 1ΣC∞v
820 SCl+ sulfur monochloride cation 3ΣgC∞v
821 SCl+ sulfur monochloride cation 1ΣC∞v
822 BrO Bromine monoxide 2ΠC∞v
823 BrO- Bromine monoxide anion 1ΣC∞v
824 SeF Selenium monofluoride 2ΠC∞v
825 SeCl Selenium monochloride 2ΠC∞v
826 BrCl Bromine monochloride 1ΣC∞v
827 F2 Fluorine diatomic 1ΣgD∞h
828 F2- flourine diatomic anion 2ΣuD∞h
829 F2+ flourine diatomic cation 2ΠgD∞h
830 ClF Chlorine monofluoride 1Σ+C∞v
831 ClF- clorine monofluoride anion 2ΣC∞v
832 ClF+ clorine monofluoride cation 2ΠC∞v
833 Cl2 Chlorine diatomic 1ΣgD∞h
834 Cl2- chlorine diatomic anion 2ΣuD∞h
835 Cl2+ chlorine diatomic cation 2ΠgD∞h
836 BrF Bromine monofluoride 1ΣC∞v
837 BrF- bromine fluoride anion 2ΣC∞v
838 BrF+ bromine fluoride cation 2ΠC∞v
839 BrCl- bromine chloride anion 2ΣC∞v
840 BrCl+ bromine chloride cation 2ΠC∞v
841 Br2 Bromine diatomic 1ΣgD∞h
842 Br2- bromine diatomic anion 2ΣuD∞h
843 Br2+ bromine diatomic cation 2ΠgD∞h
844 HCF Fluoromethylene 1A'Cs
845 HCF Fluoromethylene 3A"Cs
846 HCCl Chloromethylene 1A'Cs
847 HCCl Chloromethylene 3A"Cs
848 CHBr bromomethylene 1A'Cs
849 CHBr bromomethylene 3A"Cs
850 HOF Hypofluorous acid 1A'Cs
851 DOCl Hypochlorous acid-d 1A'Cs
852 HOCl hypochlorous acid 1A'Cs
853 HOCl+ hypochlorous acid cation   
854 HOBr Hypobromous acid 1A'Cs
855 HOBr+ Hypobromous acid cation 2A"Cs
856 F2H+ Fluorine, protonated 1A'Cs
857 FHF- Hydrogen difluoride anion 1ΣgD∞h
858 ClFH+ Chlorine fluoride, F-protonated   
859 FClH+ Chlorine fluoride, Cl-protonated   
860 Cl2H+ Chlorine, protonated 1A'Cs
861 CH2Br bromomethyl radical 2A'Cs
862 CH2Br bromomethyl radical   
863 CH2F fluoromethyl radical 2ACs
864 CH2F+ fluoromethyl cation   
865 CH2Cl+ chloromethyl cation   
866 CH2Cl chloromethyl radical 2A'Cs
867 CH2Cl chloromethyl radical 2B1C2v
868 NH2F monofluoroamine 1A'Cs
869 NH2Cl chloramine 1A'Cs
870 H2F2 Hydrogen fluoride dimer 1AgCs
871 CH3F+ methyl fluoride cation   
872 CD3F methylfluoride-d3 1A1C3v
873 CH3F Methyl fluoride 1A1C3v
874 CD3Cl methyl chloride d3 1A1C3v
875 CH3Cl Methyl chloride 1A1C3v
876 SiH3F monofluorosilane 1A1C3v
877 SiH3Cl chlorosilane 1A1C1
878 CH3Br methyl bromide 1A1C3v
879 NH3Cl+ protonated monochloroammonia   
880 CH3ClH+ methyl chloride, protonated   
881 NH4Cl Ammonium chloride   
882 LiNe+ Lithium Neon cation   
883 Ne2 Neon diatomic 1ΣgD∞h
884 Ne2+ Neon diatomic cation 2ΣuD∞h
885 Ar2 Argon diatomic 1SgD∞h
886 Ar2+ Argon diatomic cation 2ΣuD∞h
887 Li3 Lithium trimer 2B2C2v
888 Li3+ Lithium trimer cation 1A1'D3h
889 C3 carbon trimer 1ΣgD∞h
890 C3 carbon trimer 1A1C2v
891 C3+ carbon trimer cation 2ΣuD∞h
892 C3H3 cyclopropenyl radical 2A'Cs
893 C3H3 Propargyl radical 2B1Cs
894 C3H3- Propargyl anion 1A'Cs
895 C3H3+ cyclopropenyl cation 1A1D3h
896 C3H3+ Propargyl cation 1A1C2v
897 C3H4 cyclopropene 1A1C2v
898 CH2CCH2 allene 1A1D2d
899 CH3CCH propyne 1A'C3v
900 C3H5 Allyl radical 2A2C2v
901 C3H5+ Allyl cation 1A1C2v
902 CH3CHCH 1-propenyl radical 2A'Cs
903 Zn(CH3)2 dimethyl zinc 1A1'D3h
904 C3H6 Cyclopropane 1A1'D3h
905 CH2CHCH3 Propene 1A'Cs
906 C3H7 n-Propyl radical 2A"C1
907 C3H7+ cyclopropane, protonated   
908 CH3CHCH3 Isopropyl radical 2AC2
909 CH3CHCH3+ Isopropyl cation 1AC2
910 C3H8 Propane 1A1C2v
911 SiH2(CH3)2 dimethylsilane 1A1C2v
912 Si3H8 trisilane   
913 LiCN lithium cyanide 1ΣC*V LiCN
914 LiCN lithium cyanide 1A'Cs
915 LiCN lithium cyanide 1ΣC*V LiNC
916 NaCN Sodium Cyanide 1ΣC∞v
917 NaCN Sodium Cyanide 1ACs
918 NaCN Sodium Cyanide 1ΣC∞v
919 KCN Potassium cyanide 1ΣC∞v
920 KCN Potassium cyanide 1ΣC∞v
921 KCN Potassium cyanide 1A'Cs
922 ZnCN Zinc monocyanide 2ΣC∞v
923 ZnNC Zinc isocyanide 2ΣC∞v
924 CN2 3H-Diazirin-3-ylidene 1A1C2v
925 NCN Cyanoimidogen 3ΣgD∞h
926 NCN Cyanoimidogen 1ΣgD∞h
927 N3 azide radical 2ΠgD∞h
928 N3- azide anion 1ΣGD∞h
929 N3+ azide cation 3ΣgD∞h
930 N3+ azide cation 3ΣC∞v
931 HCCN cyanomethylene 3A"Cs
932 HCCN cyanomethylene 3ΣC∞v
933 HCCN cyanomethylene   
934 HN3 hydrogen azide 1A'Cs
935 HN3+ Hydrazoic acid cation   
936 HNCNH diiminomethane 1AC2
937 CH2N2 diazirine 1A1C2v
938 CH2NN diazomethane 1A1C2v
939 NH2CN cyanamide 1A'Cs
940 NH2CN cyanamide 1A1C2v
941 HNNNH+ 1,2-Triazadienium   
942 CH3CN Acetonitrile 1A1C3v
943 CH3CN- acetonitrile anion 2EC3v
944 CH3CN- acetonitrile anion 2A'Cs
945 CH3CN+ Acetonitrile cation 2A"Cs
946 CH3NC methyl isocyanide 1A1C3v
947 CHNCH2 2H-Azirine   
948 CHNHCH 1H-Azirine   
949 H2CCNH Ethenimine   
950 H2CNCH methyleneaminomethylene   
951 HCCNH2 Ethynamine   
952 HCNCH2+ 2H-Azirine cation   
953 HNCNH2+ diiminomethane, protonated 1A'Cs
954 NCNH3+ Cyanamide, protonated 1A1C3v
955 NH2CNH+ cyanamide, cn protonated   
956 NH3CN+ cyanamide, amine protonated   
957 CH2CHNH vinylazine 2A"CS cis
958 CH2CHNH vinylazine 2A"CS trans
959 CH3CHN methylmethaniminyl radical 2A'Cs
960 NHCHNH2 aminomethanimine 1AC1
961 C2H5N Aziridine 1A'C1
962 CH2CHNH2 aminoethene 1AC1
963 CH2NCH3 N-methylmethanimine 1A'Cs
964 CH3CHNH ethanimine 1A'CS NH up
965 CH3CHNH ethanimine 1A'CS NH down
966 C2H5NH+ Protonated Aziridine 1A1C2v
967 C2H6N+ aziridine, protonated 1A1C2v
968 NH2CH2NH2 diaminomethane 1A1C2v
969 CH3CH2NH2 Ethylamine 1A'Cs
970 CH3CH2NH2 Ethylamine   
971 CH3NHCH3 Dimethylamine 1A'Cs
972 CH3PHCH3 dimethylphosphine 1A'Cs
973 (CH3)2NH2+ dimethylammonium cation 1A1C2v
974 CH3CH2NH3+ ethylamine, protonated 1A'Cs
975 Li2O dilithium oxide 1ΣgD∞h
976 Li2O+ dilithium oxide cation 2ΠD∞h
977 Li2S dilithium sulfide 1ΣGD∞h
978 Li2S dilithium sulfide 1A1C2v
979 Na2O disodium monoxide 1ΣgLinear
980 Na2O disodium monoxide 1A1C2v
981 Na2S Sodium sulfide   
982 Na2S Sodium sulfide   
983 NaO2 Sodium superoxide   
984 CCO Dicarbon monoxide 3ΣC∞v
985 CCO Dicarbon monoxide 1ΠC∞v
986 CNO- fulminate 1ΣC∞v
987 NCO isocyanato radical 2ΠC∞v
988 NCO- cyanate 1ΣC∞v
989 SCN thiocyanato radical 2ΠC∞v
990 SCN- thiocyanide anion 1ΣC∞v
991 BO2 Boron dioxide 2A'D∞h
992 BO2- Boron dioxide anion 1ΣgD∞h
993 BO2+ Boron dioxide cation 3ΣgD∞h
994 N2O Nitrous oxide 1ΣC∞v
995 N2O- Nitrous oxide anion 2A'Cs
996 N2O+ Nitrous oxide cation 2ΠC∞v
997 NNS Nitrogen sulfide 1ΣC∞v
998 PPO Phosphorus oxide phosphide 1ΣC∞v
999 CO2 Carbon dioxide 1ΣgD∞h
1000 CO2- Carbon dioxide anion 2A1C2v
1001 CO2+ Carbon dioxide cation 2ΠgD∞h
1002 CO2+ Carbon dioxide cation 2ΠC∞v
1003 OCS Carbonyl sulfide 1ΣC∞v
1004 OCS+ Carbonyl sulfide cation 2ΠC∞v
1005 SiO2 silicon dioxide 1ΣgD∞h
1006 CS2 Carbon disulfide 1ΣgD∞h
1007 CS2- Carbon disulfide anion 2A1C2v
1008 CS2+ Carbon disulfide cation 2ΠD∞h
1009 TiO2 Titanium dioxide 1A1C2v
1010 SiS2 Silicon disulfide 1ΣGD∞h
1011 GeO2 Germanium dioxide 1ΣgD∞h
1012 OCSe Carbonyl selenide 1ΣC∞v
1013 SCSe Carbon sulfide selenide   
1014 GeS2 Germanium disulfide 1ΣGD∞h
1015 CSe2 Carbon diselenide 1A1D∞h
1016 NO2 Nitrogen dioxide 2A1C2v
1017 NO2- Nitrogen dioxide anion 1A1C2v
1018 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1019 NSO sulfinyl amidogen   
1020 PO2 Phosphorus dioxide 2A1C2v
1021 PO2- Phosphorus dioxide anion 1A1C2v
1022 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1023 SNO Nitrogen oxide sulfide   
1024 AsO2 Aresenic dioxide 2A1C2v
1025 O3 Ozone 1A1Cs
1026 O3- Ozone anion 2B1C2v
1027 SO2 Sulfur dioxide 1A1C2v
1028 SO2- Sulfur dioxide anion 2B1C2v
1029 SO2+ Sulfur dioxide cation 2A1C2v
1030 SSO Disulfur monoxide 1A'Cs
1031 S3 Sulfur trimer 1A1C2v
1032 S3 Sulfur trimer   
1033 S3- Sulfur trimer anion 2B1C2v
1034 S3+ Sulfur trimer cation 2B2C2v
1035 SeO2 Selenium dioxide 1A1C2v
1036 SeO2+ Selenium dioxide cation 2A1C2v
1037 HCCO ketenyl radical 2ΠC∞v
1038 HCCO ketenyl radical 2A"Cs
1039 HCNO fulminic acid 1ΣC∞v
1040 HCNO fulminic acid 1A'Cs
1041 HNCO Isocyanic acid 1A'Cs
1042 HNCS Isothiocyanic acid   
1043 HNCS Isothiocyanic acid   
1044 HSCN thiocyanic acid 1A'Cs
1045 HCO2- formate anion 1A1C2v
1046 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1047 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1048 HCOO formate neutral radical 2A'Cs
1049 HOCO Hydrocarboxyl radical 1A'cis
1050 HOCO Hydrocarboxyl radical 1A'trans
1051 HOCO+ Hydrocarboxyl cation 1A'Cs
1052 HNO2 Nitrous acid 1A'Cs
1053 HNO2+ nitrous acid cation 2A'Cs
1054 O3H+ protonated ozone 1A'Cs
1055 O3H+ protonated ozone   
1056 SO2H+ protonated sulfur dioxide 1A'Cs
1057 C2H2O Oxirene 1A1C2v
1058 CH2CO Ketene 1A1C2v
1059 CH2CO+ Ketene cation 2B1C2v
1060 HCCOH ethynol 1A'Cs
1061 CH2CS Thioketene   
1062 Be(OH)2 Beryllium hydroxide   
1063 Be(OH)2 Beryllium hydroxide   
1064 Be(OH)2 Beryllium hydroxide   
1065 Mg(OH)2 Magnesium dihydroxide 1AC2
1066 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1067 NH2NO Nitrosamide 1AC1
1068 CH2O2 Dioxirane 1A1C2v
1069 H2COO Dioxymethyl radical 2A'Cs
1070 H2COO+ dioxymethyl cation 2A'Cs
1071 HCOOH Formic acid 1A'Cs
1072 HCOOH Formic acid   
1073 H2O3 Hydrogen trioxide 1AC2
1074 HSSSH trisulfane 1AC2
1075 HSSSH trisulfane 1A'Cs
1076 NaOCH3 Sodium methoxide 1A1C3v
1077 CH2BOH hydroxy(methylene)borane 1A'Cs
1078 BH3CO Borane carbonyl 1A1C3v
1079 CH3BO Borane, methyloxo- 1A1C3v
1080 CH2CHO Vinyloxy radical 2A"Cs
1081 CH2COH+ ketene, protonated   
1082 CH3CO Acetyl radical 2A'Cs
1083 CH3CO+ acetyl cation 1A1C3v
1084 CH2NOH formaldoxime 1A'Cs
1085 CH3NO nitrosomethane 1A'Cs
1086 CHONH2 formamide 1A'Planar
1087 CHONH2 formamide 1ANon-Planar
1088 CNOH3 1,2-oxaziridine 1AC1
1089 HOCHNH hydroxymethylimine 1A'CS H all up
1090 HOCHNH hydroxymethylimine 1A'CS OH down
1091 HOCHNH hydroxymethylimine 1A'CS CH up
1092 CHSNH2 thioformamide   
1093 NHCHSH Methanimidothioic acid   
1094 CH2OOH CH2OOH radical 2AC1
1095 CH3OO methylperoxy radical 2A"Cs
1096 CH3OO- methylperoxy anion 1A'Cs
1097 CH3OO+ methylperoxy cation 1A'Cs
1098 C2H4O Ethylene oxide 1A1C2v
1099 C2H4O+ ethylene oxide cation   
1100 CH2CHOH ethenol 1A'Cs
1101 CH3CHO Acetaldehyde 1A'Cs
1102 CH3CHO+ acetaldehyde cation   
1103 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1104 C2H4S Thiirane 1A1C2v
1105 CH2CHSH Ethenethiol   
1106 CH3CHS Thioacetaldehyde 1A'C1
1107 H2CONH2+ protonated formamide 1A'Cs
1108 NH2CHOH+ Formamide, O-protonated   
1109 CH2(OH)2 methanediol 1AC2
1110 CH3OOH Methyl peroxide 1AC1
1111 CH3SSH Hydrogen methyl disulfide   
1112 HSCH2SH Methanedithiol   
1113 C2H4OH+ ethylene oxide, protonated 1A'Cs
1114 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1115 CH3CH2O Ethoxy radical 2A'Cs
1116 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1117 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1118 CH3OCH2 methoxymethyl radical 2AC1
1119 NH2CH2OH aminomethanol   
1120 CH3CH2OH Ethanol 1A'Cs
1121 CH3OCH3 Dimethyl ether 1A1C2v
1122 CH3CH2SH ethanethiol 1A'Cs
1123 CH3CH2SH ethanethiol 1AC1
1124 CH3SCH3 Dimethyl sulfide 1A1C2v
1125 CH3SCH3+ dimethyl sulfide cation   
1126 CH3SeCH3 dimethylselenide 1A1C2v
1127 CuF2 Copper difluoride 2ΠgD∞h
1128 ZnF2 Zinc difluoride 1ΣGD∞h
1129 CNF iso cyanogen fluoride 1ΣC∞v
1130 FCN Cyanogen fluoride 1ΣC∞v
1131 ClCN chlorocyanogen 1ΣC∞v
1132 BrCN Cyanogen bromide 1ΣC∞v
1133 BeF2 Beryllium fluoride 1ΣgD∞h
1134 MgF2 Magnesium fluoride 1ΣgD∞h
1135 BeCl2 Beryllium chloride 1ΣgD∞h
1136 MgCl2 Magnesium dichloride 1ΣgC2v
1137 CaCl2 Calcium Chloride 1ΣgD∞h
1138 ZnCl2 Zinc dichloride 1ΣGD∞h
1139 CaBr2 Calcium dibromide   
1140 CaF2 Calcium difluoride 1ΣgC2v
1141 FCO Carbonyl fluoride 2A'Cs
1142 FCO+ Carbonyl fluoride cation 1ΣC∞v
1143 ClCO carbonyl monochloride 2A'Cs
1144 BF2 Boron difluoride radical 2A1C2v
1145 FNO Nitrosyl fluoride 1A'Cs
1146 ClNO Nitrosyl chloride 1A'Cs
1147 FNS Thionitrosyl fluoride 1A'Cs
1148 FSN Thiazyl fluoride 1A'Cs
1149 OPCl Phosphorus oxychloride   
1150 BrNO Nitrosyl bromide 1A'Cs
1151 CF2 Difluoromethylene 1A1D∞h
1152 CF2 Difluoromethylene 3B1C2v
1153 CF2- Difluoromethylene anion 2B1C2v
1154 CF2+ Difluoromethylene cation 2A1C2v
1155 CFCl chlorofluoromethylene 1A'Cs
1156 SiF2 Silicon difluoride 1A1C2v
1157 SiF2 Silicon difluoride 3B1C2v
1158 SiF2+ Silicon difluoride cation 2A1C2v
1159 CCl2 dichloromethylene 1A1C2v
1160 CCl2- dichloromethylene anion 2B1C2v
1161 CCl2+ dichloromethylene cation 2A1C2v
1162 SiCl2 Dichlorosilylene 1A1C2v
1163 GeF2 Germanium difluoride 1A1C2v
1164 GeCl2 Germanium dichloride 1A1C2v
1165 CBr2 dibromomethylene 1A1C2v
1166 CBr2 dibromomethylene 3B1C2v
1167 FOO Dioxygen monofluoride radical 2A"Cs
1168 ClOO chloroperoxy radical 2A"Cs
1169 OClO Chlorine dioxide 2B1D∞h
1170 OClO- Chlorine dioxide anion 1A'Cs
1171 OClO+ Chlorine dioxide cation 1A1C2v
1172 ClSO Sulfur chloride oxide 2A"Cs
1173 ClS2 Sulfur chloride 2A"Cs
1174 BrOO Bromine dioxide   
1175 OBrO Bromine dioxide radical 2B1C2v
1176 NF2 Difluoroamino radical 2B1C2v
1177 NF2+ Difluoroamino cation 1A1C2v
1178 PF2 Phosphorus difluoride   
1179 FClO chlorosyl fluoride 1A'Cs
1180 F2O Difluorine monoxide 1A1C2v
1181 ClOF Chlorine hypofluorite 1A'Cs
1182 SF2 sulfur difluoride 1A1C2v
1183 SF2- sulfur difluoride anion 2A'Cs
1184 SF2- sulfur difluoride anion 2ΠD∞h
1185 SF2+ sulfur difluoride cation 2B1C2v
1186 Cl2O Dichlorine monoxide 1A1C2v
1187 SCl2 Sulfur dichloride 1A1C2v
1188 BrOCl Bromine hypochlorite 1A'Cs
1189 BrOBr Bromine oxide 1A1C2v
1190 F3- trifluoride anion 1ΣgD∞h
1191 F3- trifluoride anion 1ΣC∞v
1192 Cl3- trichloride anion 1ΣgD∞h
1193 SFCl Sulfur chloride fluoride   
1194 HCCF Fluoroacetylene 1ΣC∞v
1195 HCCF+ fluoroacetylene cation 2ΠC∞v
1196 HCCCl Chloroacetylene 1ΣC∞v
1197 HCCBr bromoacetylene 1ΣC∞v
1198 HFCO formyl fluoride 1A'Cs
1199 HFCO+ formyl fluoride cation 2A'Cs
1200 COHCl Formyl chloride 1A'Cs
1201 COHBr Formyl bromide 1A'Cs
1202 BHF2 Difluoroborane 1A1C2v
1203 BHCl2 Borane, dichloro- 1A1C2v
1204 CHCl2 dichloromethyl radical 2B1C2v
1205 CHCl2 dichloromethyl radical 2A'Cs
1206 CHF2 difluoromethyl radical 2ACs
1207 CHF2+ difluoromethyl cation   
1208 CHFCl Chlorofluoromethyl radical   
1209 CHFCl+ Chlorofluoromethyl cation   
1210 CHCl2+ dichloromethyl cation   
1211 CHBr2 dibromomethyl radical   
1212 HOClO Chlorous acid 1AC1
1213 NHF2 difluoramine   
1214 NHCl2 dichloroamine   
1215 CH2F2 Methane, difluoro- 1A1C2v
1216 CH2FCl fluorochloromethane 1A'Cs
1217 SiH2F2 difluorosilane   
1218 CH2Cl2 Methylene chloride 1A1C2v
1219 CH2BrF Methane, bromofluoro- 1A'Cs
1220 CH2BrCl Methane, bromochloro- 1A'Cs
1221 CH2Br2 dibromomethane 1A1C2v
1222 SiH2Cl2 dichlorosilane 1A1C2v
1223 CH3MgBr Methyl Magnesium Bromide   
1224 CH2CHF Ethene, fluoro- 1A'Cs
1225 C2H3Cl Ethene, chloro- 1A'Cs
1226 C2H3Br vinyl bromide 1A'Cs
1227 CH2FOH fluoromethanol   
1228 CH3OCl methyl hypochlorite 1A'Cs
1229 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1230 CHClCH3 1-chloroethyl radical 2AC1
1231 C2H5F fluoroethane 1A'Cs
1232 CH3CH2Cl Ethyl chloride 1A'Cs
1233 C2H5Br Ethyl bromide 1A'Cs
1234 KrF2 Krypton difluoride 1ΣGD∞h
1235 B4H10 Tetraborane(10) 1A1C2v
1236 C4 Carbon tetramer 3ΣgD∞h
1237 C4 Carbon tetramer   
1238 C4+ Carbon tetramer cation 2ΠgD∞h
1239 C4H2 Diacetylene 1ΣgD∞h
1240 C4H2+ diacetlyene cation 2ΠgD∞h
1241 C4H4 cyclobutadiene 1AgD2h
1242 C4H4 Tetrahedrane   
1243 H2CCCCH2 Butatriene 1AgD2h
1244 C4H6 Cyclobutene 1A1C2v
1245 C4H6 Methylenecyclopropane 1A1C2v
1246 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1247 CHCCH2CH3 1-Butyne 1A'Cs
1248 CH3CHCHCH2 methylallyl radical 2A"Cs
1249 C4H8 methylcyclopropane 1A'Cs
1250 CH2CHCH2CH3 1-Butene 1AC1
1251 Al(CH3)3 trimethyl aluminum 1A'C3h
1252 CH3CHCH2CH3 2-Butyl radical 1AC1
1253 CH3CH2CH2CH3 Butane 1AgAnti
1254 CH3CH2CH2CH3 Butane 1AGauche
1255 Li3N trilithium nitride 1A'D3h
1256 Li3N trilithium nitride 1A1C3v
1257 C2N2 Cyanogen 1ΣgD∞h
1258 C2N2+ Cyanogen cation 2ΠgD∞h
1259 P4 Phosphorus tetramer 1A1Td
1260 As4 Arsenic tetramer 1A1Td
1261 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1262 H2CNCN cyanamide, methylene   
1263 HNCCNH Ethenediimine   
1264 C3H3N+ acrylonitrile cation 2A"Cs
1265 CH3N3 methyl azide 1A'Cs
1266 NH2CCNH2 Diaminoacetylene 1AC2
1267 NH2CH2CN Aminoacetonitrile 1A'Cs
1268 CH3NHN2+ methyl azide, protonated 1AC1
1269 CH5N3 Guanidine 1AC1
1270 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1271 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1272 H2NCHCHNH2 diaminoethylene   
1273 CH6N3+ guanidinium 1A1'D3h
1274 CH6N3+ guanidinium 1A1D3
1275 CH7N3 triaminomethane   
1276 C4H8 cyclobutane 1A1D2d
1277 C2H8N2 Ethylenediamine 1AgC2h
1278 CH3NHNHCH3 dimethyl hydrazine 1AC2
1279 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1280 P(CH3)3 trimethylphosphine 1A1C3v
1281 N(SiH3)3 trisilylamine   
1282 As(CH3)3 trimethyl arsine 1A1C3v
1283 (CH3)3NH+ protonated trimethyl amine   
1284 C3H7NH3+ n-propylamine, protonated 1A'Cs
1285 C3O Tricarbon monoxide 1ΣC∞v
1286 B2O2 Diboron dioxide 1ΣgD∞h
1287 ONNO NO dimer 1Agtrans C2H
1288 ONNO NO dimer 1A1cis C2V
1289 S2N2 Disulfur dinitride 1AGD2h
1290 CO3-- carbonate 1A1'D3h
1291 CS3-- Carbonotrithioate   
1292 NO3 Nitrogen trioxide 2B2one long, two short
1293 NO3- nitrate anion 1A1'D3h
1294 NO3+ nitrogen trioxide cation 1A1C2v
1295 NO3+ nitrogen trioxide cation 1A1'D3h
1296 SO3 Sulfur trioxide 1A1'D3h
1297 SO3- Sulfur trioxide anion 2A1pyramidal
1298 SO3- Sulfur trioxide anion 2A2"planar
1299 SO3+ Sulfur trioxide cation 2A2'D3h
1300 SeO3 selenium trioxide 1A1'D3h
1301 S4 Sulfur tetramer   
1302 S4 Sulfur tetramer   
1303 S4 Sulfur tetramer   
1304 HCO3- bicarbonate anion   
1305 HNO3 Nitric acid 1A'Cs
1306 HSO3 Hydroxysulfonyl radical 2AC1
1307 NH2NO2 nitramide 1A'Cs
1308 C3H2O Propadienal   
1309 C3H2O Propadienal   
1310 C2H2O2 Ethanedial 1AgC2h
1311 H2CO3 Carbonic acid 1A1C2v
1312 H2NO3+ Nitric Acid, Protonated 1A1C2v
1313 H2SO3 Sulfurous acid 1A'Cs
1314 CH3NCO methylisocyante   
1315 HOCH2CN cyanomethanol   
1316 CH3COO- acetate anion 1A'eclipsed
1317 CH3NO2 Methane, nitro- 1A'Cs
1318 CH3ONO Methyl nitrite 1A'C1
1319 NH2COOH Carbamic acid 1A'Cs
1320 NH2COOH Carbamic acid 1AC1
1321 H3BO3 Boric acid 1A'C3h
1322 H3AlO3 Aluminum hydroxide   
1323 H3CO3+ carbonic acid, protonated 1A'C3h
1324 C3H4O Cyclopropanone 1A1C2v
1325 CH2CHCHO Acrolein 1A'Cs
1326 NH2CONH2 Urea 1AC2
1327 NH2CONH2 Urea 1A'Cs
1328 NH2CONH2 Urea 1A1C2v
1329 NH2CSNH2 Thiourea 1AC2
1330 C2H4O2 1,3-dioxetane 1AgD2h
1331 CH3COOH Acetic acid 1A'Cs
1332 CH3OCHO methyl formate 1A'Cs
1333 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1334 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1335 NH3COOH+ protonated Carbamic acid 1A'Cs
1336 CH3COCH2 Acetonyl radical 2A"Cs
1337 CH2C(OH)NH2 1-amino vinyl alchohol   
1338 CH3C(OH)=NH Ethaninidic acid   
1339 CH3CHNOH Acetaldoxime 1A'CS trans
1340 CH3CHNOH Acetaldoxime 1A'CS cis
1341 HCONHCH3 N-methylformamide 1A'CS cis
1342 HCONHCH3 N-methylformamide 1A'CS trans
1343 CH3CSNH2 Ethanethioamide   
1344 CH5N2O+ urea, N-protonated 1A'Cs
1345 H2NCOHNH2+ urea, protonated 1A'Cs
1346 C2H5OO ethylperoxy radical 2A'Cs
1347 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1348 C3H5OH Cyclopropanol 1AC1
1349 C3H6O 2-Propen-1-ol 1AC1
1350 C3H6O Acetone enol 1A'Cs
1351 C3H6O Oxetane 1A1C2v
1352 C3H6O Oxetane 1A'Cs
1353 CH3CH2CHO Propanal 1A'Cs
1354 CH3COCH3 Acetone 1A1C2v
1355 CH3COCH3- acetone anion 2A'Cs
1356 C3H6S Thietane 1A'Cs
1357 CH3CSCH3 Thioacetone 1A1C2v
1358 CH3OOCH3 dimethylperoxide 1AgC2h
1359 CH3SSCH3 Disulfide, dimethyl 1AC2
1360 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1361 C3H7OH 1-Propanol 1A'Cs
1362 CH3CHOHCH3 Isopropyl alcohol 1AC1
1363 CH3OC2H5 Ethane, methoxy- 1A'Cs
1364 Li2F2 Lithium fluoride dimer   
1365 Na2Cl2 Disodium dichloride 1AgC2h
1366 C2F2 difluoroacetylene 1ΣgD∞h
1367 C2Cl2 dichloroacetylene 1ΣgC2h
1368 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1369 FNO2 Nitryl fluoride 1A1C2v
1370 FONO Nitrosyl hypofluorite 1A'CS cis
1371 ClNO2 Nitryl chloride 1A1C2v
1372 ClONO chlorine nitrite 1A'CS cis
1373 BrONO Bromine nitrite 1A'CS trans
1374 N2F2 (Z)-Difluorodiazene 1A1C2v
1375 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1376 CF2O Carbonic difluoride 1A1C2v
1377 CF2O+ Carbonic difluoride cation   
1378 COFCl Carbonic chloride fluoride 1A'Cs
1379 CCl2O Phosgene 1A1C2v
1380 Cl2CS Thiophosgene 1A1C2v
1381 COBr2 Carbonic dibromide 1A1C2v
1382 BF3 Borane, trifluoro- 1A'D3h
1383 BF3- Borane, trifluoro- anion 2A1D3h
1384 BF3- Borane, trifluoro- anion 2A1C3v
1385 BF3+ boron trifluoride cation 2B2C2v
1386 BF3+ boron trifluoride cation   
1387 AlF3 Aluminum trifluoride 1A1'D3h
1388 AlF2Cl Aluminum chloride difluoride 1A1C2v
1389 ScF3 Scandium trifluoride 1A1'D3h
1390 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1391 BCl3 Borane, trichloro- 1A1'D3h
1392 BCl3+ Boron Trichloride cation   
1393 GaF3 Gallium trifluoride 1A1'D3h
1394 AlCl3 Aluminum trichloride 1A1'D3h
1395 GaCl3 Gallium trichloride 1A1'D3h
1396 BBr3 Boron tribromide 1A1'D3h
1397 ClO3- chlorate anion 1A1C3v
1398 CF3 Trifluoromethyl radical 2A1C3v
1399 CF3- Trifluoromethyl anion 1A1C3v
1400 CF3+ Trifluoromethyl cation 1A1'D3h
1401 CF2Cl difluorochloromethyl radical   
1402 SiF3 Silicon trifluoride radical 2A1C3v
1403 SiF3+ Silicon trifluoride cation 1A1'D3h
1404 CFCl2 dichlorofluoromethyl radical   
1405 CCl3 Trichloromethyl radical 2A1C3
1406 CCl3- Trichloromethyl anion 1A1C3v
1407 CCl3+ Trichloromethyl cation 1A1'D3h
1408 SiCl3 trichlorosilyl radical 2A1C3v
1409 SiCl3+ trichlorosilyl cation 1A1'D3h
1410 CBr3 tribromomethyl radical   
1411 FOOF Perfluoroperoxide 1AC2
1412 ClO2F Chloryl fluoride 1A'Cs
1413 F2SO Thionyl Fluoride 1A'Cs
1414 ClOOCl Dichlorine dioxide 1AC2
1415 FSSF Difluorodisulfane 1AC2
1416 S2F2 Thio-thionyl fluoride 1A'Cs
1417 SOCl2 thionyl chloride 1A'Cs
1418 SSCl2 Thiothionyl chloride   
1419 SeOCl2 selenium oxychloride 1A'Cs
1420 NF3 Nitrogen trifluoride 1A1C3v
1421 NF3- Nitrogen trifluoride anion 2A1C3v
1422 PF3 Phosphorus trifluoride 1A1C3v
1423 NCl3 nitrogen trichloride 1A1C3v
1424 AsF3 Arsenic trifluoride 1A1C3v
1425 PCl3 Phosphorus trichloride 1A1C3v
1426 AsCl3 Arsenous trichloride 1A1C3v
1427 NBr3 Nitrogen Tribromide 1A1C3v
1428 PBr3 Phosphorus tribromide 1A1C3v
1429 ClSSCl Disulfur dichloride 1AC2
1430 SF3 Sulfur trifluoride 2A'Cs
1431 ClF3 Chlorine trifluoride 1A1'D3h
1432 ClF3 Chlorine trifluoride 1A1C2v
1433 BrF3 Bromine trifluoride 1A1C2v
1434 HClO3 Chloric Acid 1A'Cs
1435 HClO3 Chloric Acid 1AC1
1436 CHF3 Methane, trifluoro- 1A1C3v
1437 CHF2Cl difluorochloromethane 1A'Cs
1438 SiHF3 trifluorosilane   
1439 CHFCl2 fluorodichloromethane 1A'Cs
1440 CDCl3 trichloromethane-d 1A1C3v
1441 CHCl3 Chloroform 1A1C3v
1442 CHBrF2 Methane, bromodifluoro- 1A'Cs
1443 SiHCl3 Trichlorosilane 1A1C3v
1444 CHFClBr fluorochlorobromomethane 1AC1
1445 CHBrCl2 Methane, bromodichloro- 1A'Cs
1446 CHBr2F dibromofluoromethane   
1447 CHClBr2 Methane, dibromochloro- 1A'Cs
1448 CHBr3 bromoform 1A1C3v
1449 NF3H+ protonated nitrogen trifluoride 1A1C3v
1450 AsF3H+ Arsenic trifluoride, protonated   
1451 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1452 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1453 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1454 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1455 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1456 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1457 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1458 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1459 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1460 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1461 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1462 CH3COF Acetyl fluoride 1A'NULL
1463 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1464 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1465 CH3COCl Acetyl Chloride 1A'Cs
1466 C2H4F2 1,2-difluoroethane 1AgC2H anti
1467 C2H4F2 1,2-difluoroethane 1AC2 gauche
1468 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1469 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1470 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1471 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1472 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1473 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1474 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1475 CH2CHCH2F Allyl Fluoride   
1476 C3H5Cl 1-Propene, 3-chloro- 1AC1
1477 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1478 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1479 CH2FCH2OH 2-fluoroethanol   
1480 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1481 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1482 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1483 CH3CHFCH3 2-Fluoropropane 1A'Cs
1484 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1485 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1486 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1487 CH3CH2CH2Br n-propyl bromide 1A'Cs
1488 CH3CHBrCH3 i-propyl bromide 1A'Cs
1489 B5H9 pentaborane9   
1490 C5H4 pentatetraene   
1491 C5H5 cyclopentadienyl radical 2B1C2v
1492 C5H5- cylopentadienyl anion 1A1'D5h
1493 C5H6 Propellane 1A1D3h
1494 C5H7 cyclopentenyl radical 2A2C2v
1495 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1496 C5H8 1,4-Pentadiene 1AC2
1497 C5H8 1-pentyne 1A'Cs
1498 C5H8 Bicyclo[1.1.1]pentane   
1499 C5H8 Ethenylcyclopropane 1A'Cs
1500 CH2CHCH2CH2CH3 1-pentene 1AC1
1501 CH2CHCH2CH2CH3 1-pentene 1AC1
1502 Si(CH3)4 tetramethylsilane 1A1Td
1503 N2O3 Dinitrogen trioxide 1A'Cs
1504 C3H2N2 Malononitrile 1A1Cs
1505 CH2N4 1H-Tetrazole 1A'Cs
1506 C3H3N2 imidazolyl radical 2B1C2v
1507 C3H3N2- imidizolyl anion 1A1C2v
1508 C4H4N pyrrolide radical 2A2C2v
1509 C4H4N- pyrrolide anion 1A1C2v
1510 C3H4N2 1H-Imidazole 1A'Cs
1511 C3H4N2 2H-Imidazole 1A1C2v
1512 C3H4N2 4H-Imidazole 1A'Cs
1513 C4H5N Pyrrole 1A1C2v
1514 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1515 C4H6N+ pyrrole, beta-protonated 1A'Cs
1516 C4H6N+ pyrrole, protonated 1A1C2v
1517 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1518 CH3CH2CH2CN Butanenitrile 1A'Cs
1519 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1520 NH(C2H5)2 diethylamine 1A'Cs
1521 NC4H12+ tetramethyl ammonium cation 1A1Td
1522 C3O2 Carbon suboxide 1ΣGD∞h
1523 C3O2+ Carbon suboxide cation 2ΠUD∞h
1524 MgCO3 Magnesium Carbonate 1A1C2v
1525 BeCO3 Beryllium Carbonate 1A1C2v
1526 CaCO3 Calcium Carbonate 1A1C2v
1527 ONONO Nitrosyl nitrite 1A1C2v
1528 PO4--- phosphate 1A1Td
1529 SO4-- sulfate 1A1Td
1530 HOONO2 peroxy nitric acid 1AC1
1531 HSO4- bisulfate anion 1A'Cs
1532 C3H2O2 Propiolic acid 1A'Cs
1533 CHOCOOH oxo acetic acid 1A'Cs
1534 CHOOCHO diformyl ether   
1535 H2SeO4 Selenic acid 1AC2
1536 C3H3NO Oxazole 1A'Cs
1537 C3H3NS Thiazole   
1538 H3PO4 Phosphoric Acid 1AC3
1539 CH3COCCH 3-butyn-2-one 1A'Cs
1540 C4H4Se selenophene   
1541 C3H4O2 Methyl glyoxal 1A'Cs
1542 C3H4O2 propanedial 1AC1
1543 C3H4O2 propenalol 1A'Cs
1544 HOCHCCHOH allenediol 1AC2
1545 C2H4O3 1,2,3-trioxolane 1A'Cs
1546 HOCH2COOH Hydroxyacetic acid 1ACs
1547 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1548 CH3OCH2CN Methoxyacetonitrile 1AC1
1549 C4H6O cis-2-butenal 1ACs
1550 CH2CHSCHCH2 Divinyl sulfide   
1551 CH3CH2COOH Propanoic Acid 1A'Cs
1552 CH3COOCH3 methyl acetate 1A'Cs
1553 HCOOC2H5 Ethyl formate 1A'Cs
1554 C2H6O2S Dimethyl sulfone 1A1C2v
1555 CH3SSSCH3 dimethyl trisulfide 1AC2
1556 C3H7NO dimethylformamide 1A'Cs
1557 C4H8O Cyclobutanol 1A'C1
1558 CH3COCH2CH3 2-Butanone 1AC1
1559 C4H8S Thiophene, tetrahydro- 1AC1
1560 C4H10O 1-Butanol 1A'Cs
1561 C4H10O Methyl propyl ether 1AC1
1562 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1563 C4H9SH 1-Butanethiol   
1564 ClONO2 Chlorine nitrate 1A'Cs
1565 BrONO2 Bromine nitrate 1A'Cs
1566 TiCl4 Titanium tetrachloride 1A1Td
1567 ClO4- perchlorate anion 1A1Td
1568 BF4- tetrafluoroboron anion 1A1Td
1569 SO2F2 Sulfuryl fluoride 1A1C2v
1570 TiF4 Titanium tetrafluoride 1A1Td
1571 CF3Br Bromotrifluoromethane 1A1C3v
1572 GeF4 Germanium tetrafluoride 1A1Td
1573 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1574 CBrCl2F bromodichlorofluoromethane   
1575 CBrCl3 Methane, bromotrichloro- 1A1C3v
1576 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1577 GeCl4 Germanium Tetrachloride 1A1Td
1578 CBr2ClF dibromochlorofluoromethane   
1579 CBr2Cl2 dibromodichloromethane 1A1C2v
1580 CFBr3 fluorotribromomethane 1A1C3v
1581 CBr3Cl tribromochloromethane 1A1C3v
1582 CBr4 Carbon tetrabromide 1A1Td
1583 ClOF3 Chlorine trifluoride oxide 1A'Cs
1584 SF4 Sulfur tetrafluoride 1A1C2v
1585 SeF4 Selenium tetrafluoride   
1586 C2HF3 Trifluoroethylene 1A'Cs
1587 C2HF3+ Trifluoroethylene cation 2A"Cs
1588 HClO4 perchloric acid 1ACs
1589 CF3OH trifluoromethanol 1A'Cs
1590 CH2ClCCCl 1,3-dichloropropyne   
1591 CHCl2CCH 3,3-dichloropropyne   
1592 CHCl2CHO dichloroacetaldehyde 1AC1
1593 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1594 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1595 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1596 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1597 SiCl3CH3 methyltrichlorosilane 1A1C3v
1598 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1599 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1600 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1601 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1602 C2H2N2O Furazan   
1603 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1604 NH3BF3 Amminetrifluoroboron 1A1C3v
1605 C6H2 hexatriyne 1ΣgD∞h
1606 C6H4 Benzyne 1A1C2v
1607 C6H5 phenyl 2A1C2v
1608 C6H5- phenyl anion 1A1C2v
1609 C6H6 Prismane   
1610 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1611 C6H6 Benzvalene 1A1C2v
1612 C6H6 Dewar Benzene   
1613 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1614 C6H6 Trimethylenecycopropane 1A'D3h
1615 C6H7+ benzene, protonated 1A1C2v
1616 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1617 C6H10 1,5-Hexadiene 1AgC2
1618 C6H10 3-Hexyne 1A1C2v
1619 C6H12 (E)-hex-3-ene 1AGCi
1620 C6H12 (Z)-hex-2-ene 1AC1
1621 C6H12 (Z)-hex-3-ene 1AC2
1622 C6H12 2,3-dimethylbut-1-ene 1A'C2
1623 C6H12 Cyclohexane 1Atwist boat
1624 C6H12 hex-1-ene 1A'Cs
1625 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1626 C4H2N2 Fumaronitrile 1AgC2h
1627 C2H2N4 sym-tetrazine 1AgD2h
1628 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1629 B3N3H6 borazine 1A1'D3h
1630 C6H6 Fulvene 1A1C2v
1631 C5H6N+ Pyridinium 1A1C2v
1632 Na2CO3 Sodium Carbonate 1A1C2v
1633 C2O4-- oxalate anion 1A1D2d
1634 MgSO4 Magnesium Sulfate 1A1C2v
1635 C3H2O3 vinylene carbonate   
1636 C2H2O4 Oxalic Acid 1AgC2h
1637 C2H4N2S2 Ethanedithioamide 1AGC2h
1638 C2H4CO3 Ethylene carbonate 1A1C2v
1639 C2H4CO3 Ethylene carbonate 1AC2
1640 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1641 C5H6O 2H-Pyran   
1642 C5H6O 2-methylfuran 1A'Cs
1643 C5H6O 3-Methylfuran 1A'Cs
1644 C5H6O Pentadienal   
1645 C4H6O2 2,3-Butanedione 1AgC2h
1646 C4H6O2 Crotonic Acid 1A'Cs
1647 C3H6O3 1,3,5-Trioxane 1A1C1
1648 C3H6S3 1,3,5-Trithiane 1A1C3v
1649 C4H7NO Ethoxyacetonitrile 1A'Cs
1650 C3H7ONO Propyl nitrite 1A'Cs
1651 C5H8O Cyclopentanone 1AC2
1652 C5H8O Methyl cyclopropyl ketone 1A'Cs
1653 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1654 C4H8O2 Ethyl acetate 1A'Cs
1655 C5H10O 2-methylbutyraldehyde 1AC1
1656 C5H10O 3-Pentanone 1A1C2v
1657 C5H12O 3-Pentanol 1AC1
1658 C4F2 difluorobutadiyne   
1659 ClCOClCO Oxalyl chloride 1AGC2h
1660 B2F4 Diboron tetrafluoride 1AGD2h
1661 B2Cl4 Diboron tetrachloride 1A1D2
1662 C2ClF3 Ethene, chlorotrifluoro-   
1663 CF2CCl2 difluorodichloroethylene 1A1C2v
1664 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1665 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1666 C2Br4 tetrabromoethene   
1667 CF3OF Trifluoromethylhypofluorite 1A'Cs
1668 SiF5- silicon pentafluoride anion   
1669 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1670 AsF5 Arsenic pentafluoride 1A1'D3h
1671 SF5 Sulfur pentafluoride 2A1C4v
1672 SF5+ pentafluoro sulfur cation 1A1'D3h
1673 BrF5 bromine pentafluoride 1A1C4v
1674 ClF5 chlorinepentafluoride 1A1C4v
1675 CF3CHO trifluoroacetaldehyde 1A'Cs
1676 CCl3CHO trichloroacetaldehyde 1A'Cs
1677 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1678 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1679 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1680 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1681 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1682 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1683 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1684 CF3COOH trifluoroacetic acid 1A'Cs
1685 C4H3ClO Furan, 2-chloro 1A'Cs
1686 C4H3ClO Furan,3-chloro 1A'Cs
1687 C4H8O2 Butanoic acid 1AC1
1688 C7H7 cycloheptatrienyl radical 2A2C2v
1689 C7H7+ cycloheptatrienyl cation 1A1'D7h
1690 C7H8 Norbornadiene 1A1C2v
1691 C7H14 cycloheptane 1AC2
1692 C7H16 heptane 1A1C2v
1693 C6H15N triethylamine 1AC3
1694 C4H2O3 Maleic Anhydride 1A1C2v
1695 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1696 C5H4O2 furfural 1A'OCCO cis
1697 C5H4O2 furfural 1A'OCCO trans
1698 C6H6O 2,5-Cyclohexadienone 1A1C2v
1699 HO2CCHNH2CH2OH Serine 1AC1
1700 C7H10 Norbornene   
1701 C3H7OC3H7 di-n-propyl ether 1AC2
1702 F2CCCF2 tetrafluoroallene   
1703 CF3COO- trifluoro acetate anion 1A'Cs
1704 CF3COF trifluoroacetyl fluoride 1A'Cs
1705 PF6 Hexafluorophosphate neutral 2B2C2v
1706 PF6- Hexafluorophosphate ion 1A1GOh
1707 SF6 Sulfur Hexafluoride 1A1GOh
1708 SeF6 Selenium hexafluoride 1A1GOh
1709 SF5Cl sulfur chloropentafluoride 1A1C4v
1710 CF3CHF2 pentafluoroethane 1A'Cs
1711 C6H5F Fluorobenzene 1A1C2v
1712 C8H6 Calicene 1A1C2v
1713 C8H6 benzocyclobutadiene 1A1C2v
1714 C8H6 Pentalene 1AgC2h
1715 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1716 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1717 C6H12N2 Triethylenediamine 1A1'D3h
1718 C6H12N2 Triethylenediamine 1A1D3
1719 S4N4 Tetrasulfur tetranitride   
1720 S8 Octasulfur 1A1D4d
1721 C6H4O2 parabenzoquinone 1AgD2h
1722 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1723 C4F4 tetrafluorcyclobutadiene 1AGC2h
1724 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1725 CF3CF2Cl pentafluorochloroethane 1A'Cs
1726 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1727 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1728 C2Cl6 hexachloroethane 1A1gD3d
1729 C6H4F2 1,4-difluorobenzene 1AgD2h
1730 C6H4Cl2 1,4-dichlorobenzene   
1731 C6H5NO nitrosobenzene 1A'Cs
1732 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1733 C9H20 Nonane 1A1C2v
1734 C(CN)4 tetracyanomethane 1A1Td
1735 C3H3N3O3 cyanuric acid 1A1'D3h
1736 CH3COC6H5 acetophenone 1AC1
1737 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1738 C3F6 hexafluoropropene   
1739 C6H3F3 Benzene trifluoride 123 1A1C2v
1740 C10H8 Azulene 1A1C2v
1741 C10H8 naphthalene 1AgD2h
1742 C10H10 bullvalene   
1743 C6N4 Tetracyanoethylene 1AGD2h
1744 C10H22 Decane 1AGC2h
1745 C4F6 perfluorobutadiene 1AgC2h
1746 C4F6 perfluorobutadiene 1AC2
1747 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1748 C3F8 perfluoropropane 1A1C2v
1749 C12H8 biphenylene 1AgD2h
1750 C12H10 biphenyl 1AD2
1751 C6H5COC6H5 benzophenone 1AC2
1752 C16H10 Pyrene 1AgD2h

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 HeH Helium hydride heh  
4 Zn- Zinc atom anion zn-  
5 Zn+ Zinc atom cation zn+  
6 Ti- Titanium atom anion ti-  
7 Ti+ Titanium atom cation ti+  
8 Sn Tin atom sn  
9 Sn+ Tin cation sn+  
10 SnH4 Stannane snh4  
11 Sb Antimony atom sb  
12 SbH Antimony monohydride sbh  
13 SbH3 Stibine sbh3  
14 AsH4+ Arsonium ash4+  
15 Cr Chromium atom cr  
16 Te Tellurium atom te  
17 Te+ Tellurium atom cation te+  
18 TeH Telluryl radical teh  
19 H2Te Hydrogen Telluride h2te  
20 Mn Manganese atom mn  
21 I Iodine atom iodine  
22 I- Iodine atom anion iodine-  
23 I+ Iodine atom cation iodine+  
24 HI Hydrogen iodide hi  
25 HI+ Hydrogen iodide cation hi+  
26 H2I+ Iodonium h2i+  
27 Fe Iron atom fe  
28 Xe Xenon atom xe  
29 XeH+ Xenon, protonated xeh+  
30 Co Cobalt atom cobalt  
31 Ni Nickel atom ni  
32 SiC- silicon monocarbide anion sic-  
33 Si2H2 disilyne si2h2  
34 TiN Titanium mononitride tin  
35 SbN Antimony nitride sbn  
36 HNC hydrogen isocyanide hnc  
37 HCP Phosphaethyne hcp  
38 HCP+ Phosphaethyne cation hcp+  
39 HPO Hydrogen phosphorus oxide hpo  
40 H2NN Isodiazene h2nn  
41 LiO- lithium oxide anion lio-  
42 LiSe Lithium monoselenide lise  
43 GaS Gallium monosulfide gas  
44 CSe+ Carbon monoselenide cation cse+  
45 GeSe Germanium monoselenide gese  
46 O2-- dioxygen dianion o2--  
47 TeO Tellurium monoxide teo  
48 Te2 Tellurium diatomic te2  
49 H2CSe Selenoformaldehyde h2cse  
50 H2Se2 hydrogen diselenide h2se2  
51 CH3O Methoxy radical ch3o  
52 H2ONH3 Water Ammonia Dimer h2onh3  
53 LiI Lithium Iodide lii  
54 NaI Sodium Iodide nai  
55 KI Potassium Iodide ki  
56 ZnF- Zinc monofluoride anion znf-  
57 ZnF+ Zinc monofluoride cation znf+  
58 AlI Aluminum monoiodide ali  
59 GaBr Gallium monobromide gabr  
60 SbF Antimony monofluoride sbf  
61 SbCl Antimony monochloride sbcl  
62 BrO+ Bromine monoxide cation bro+  
63 SBr Sulfur monobromide radical sbr  
64 SBr+ Sulfur monobromide cation sbr+  
65 IO Iodine monoxide io  
66 SeBr Selenium monobromide sebr  
67 IF Iodine monofluoride if  
68 ICl Iodine monochloride icl  
69 IBr Iodine monobromide ibr  
70 I2 Iodine diatomic i2  
71 I2+ Iodine diatomic cation i2+  
72 HSiF fluorosilylene hsif  
73 HSiCl Chlorosilylene hsicl  
74 HSiBr monobromosilylene hsibr  
75 HOI Hypoiodous acid hoi  
76 FHF Hydrogen difluoride fhf  
77 CH3Cl+ Methyl chloride cation ch3cl+  
78 GeH3F monofluorogermane geh3f  
79 GeH3Cl monochlorogermane geh3cl  
80 SiH3Br bromosilane sih3br  
81 CH3I methyl iodide ch3i  
82 SiH3I Silyl Iodide sih3i  
83 SiC2 Silicon dicarbide sic2  
84 CuCN Copper cyanide cucn  
85 AlCN Aluminum monocyanide alcn  
86 AlNC Aluminum isocyanide alnc  
87 CNN Diazocarbene cnn  
88 HCNN diazomethyl radical hcnn  
89 NH2NN+ hydrazoic acid, protonated nh2nn+  
90 NH2BHNH2 diaminoborane nh2bhnh2  
91 NH2CH2NH3+ diaminoethane, protonated pdam  
92 LiO2 Lithium dioxide lio2  
93 SCTe Carbon sulfide Telluride scte  
94 O3+ Ozone cation o3+  
95 TeO2 Tellurium Dioxide teo2  
96 CS2H+ Carbon disulfide, protonated cs2h+  
97 HOCN cyanic acid hocn  
98 HNNO nitrosoazane hnno  
99 CH3CO- Acetyl anion ch3co-  
100 NH3CHO+ Formamide, N-Protonated nh3cho+  
101 H2OH2CO water formaldehyde dimer h2oh2co  
102 CH3OHH2O methanol water dimer ch3ohh2o  
103 H2OCH3OH water methanol dimer h2och3oh  
104 ICN Cyanogen iodide icn  
105 FBO Boron monofluoride monoxide fbo  
106 BeBr2 Beryllium bromide bebr2  
107 INO Nitrosyl iodide ino  
108 FOO+ Fluorine dioxide cation foo+  
109 ClOO+ chloroperoxy cation cloo+  
110 PF2+ Phosphorus difluoride cation pf2+  
111 SeF2 Selenium difluoride sef2  
112 SeCl2 Selenium Dichloride secl2  
113 SBr2 Sulfur dibromide sbr2  
114 SeBr2 Selenium dibromide sebr2  
115 Br3- tribromide anion br3-  
116 I3- triiodide i3-  
117 CH2FI fluoroiodomethane ch2fi  
118 CH2ClI chloroiodomethane ch2cli  
119 CH2BrI bromoiodomethane ch2bri  
120 CH2I2 Diiodomethane ch2i2  
121 CH2CHF+ fluoroethene cation ch2chf+  
122 C2H3I Vinyl iodide c2h3i  
123 CH3SiFH2 fluoromethylsilane ch3sifh2  
124 C2H5I Ethyl iodide c2h5i  
125 XeF2 Xenon difluoride xef2  
126 C2H3CCH 1-Buten-3-yne c2h3cch  
127 CH2CCHCH3 1,2-Butadiene butad12  
128 B(CH3)3 trimethylborane bme3  
129 C(CH3)3 Tert-butyl radical tbutyl  
130 CH3CH(CH3)CH3 Isobutane isobutane  
131 SiH(CH3)3 trimethylsilane trimsi  
132 HCCCN Cyanoacetylene hcccn  
133 C3H3N acrylonitrile ch2chcn  
134 C2H5CN ethyl cyanide c2h5cn  
135 C3H7N Cyclopropylamine cpram  
136 C3H7N Azetidine azet  
137 CH3CH(NH2)CH3 2-Propanamine pram2  
138 N(CH3)3 Trimethylamine trimeam  
139 Li2O2 dilithium dioxide li2o2  
140 Na2O2 disodium dioxide na2o2  
141 K2O2 dipotassium dioxide k2o2  
142 SO3-- Sulfate dianion so3--  
143 TeO3 Tellurium trioxide teo3  
144 C2H2CO cyclopropenone c2h2co  
145 HCCCHO 2-propynal hcccho  
146 C2H2O2+ Ethanedial cation c2h2o2+  
147 H2CS3 thiocarbonic acid h2cs3  
148 C2H3NO Nitrosoethylene c2h3no  
149 C3H4O 2-Propyn-1-ol c107197  
150 C3H4O allenol c9000071  
151 C3H4O Methylketene c6004440  
152 NH2CONH2+ Urea cation urea+  
153 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
154 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
155 HCOOHH2O Formic acid water dimer hcoohh2o  
156 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
157 CH3CONH2 Acetamide acetamide  
158 C3H6O Propylene oxide prox  
159 C3H6S Thiirane, methyl- methiirane  
160 C2H6O2 1,2-Ethanediol ethdiol  
161 CH3SOCH3 Dimethyl sulfoxide dmso  
162 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
163 CH3COHCH3+ acetone, protonated acetoneh+  
164 C3H7SH 1-Propanethiol prsh  
165 CH3CHSHCH3 2-Propanethiol isoprsh  
166 CH3SCH2CH3 Ethane, (methylthio)- etsme  
167 H2OCH3OCH3 water dimethylether dimer h2och3och3  
168 Na2F2 Sodium Fluoride Dimer na2f2  
169 BClF2 Chlorodifluoroborane bclf2  
170 AlBr3 Aluminum Bromide albr3  
171 ClO3 Chlorine trioxide clo3  
172 BrO3- Bromate anion bro3-  
173 NF3+ Nitrogen trifluoride cation nf3+  
174 SbF3 Antimony Trifluoride sbf3  
175 SbCl3 Antimony Trichloride sbcl3  
176 AsBr3 Arsenic tribromide asbr3  
177 NI3 Nitrogen triiodide ni3  
178 PI3 Phosphorus triiodide pi3  
179 IF3 iodone trifluoride if3  
180 CHF2I difluoroiodomethane chf2i  
181 CHFClI fluorochloroiodomethane chfcli  
182 CHCl2I dichloroiodomethane chcl2i  
183 CHI3 Iodoform chi3  
184 C2H2Br2 1,1-dibromoethene c2h2br2  
185 CH2FCHO Fluoroacetaldehyde ch2fcho  
186 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
187 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
188 CH2CFCH3 2-fluoropropene 2fpro  
189 CH3CHCHF trans-1-Fluoro-1-propene propene1ft  
190 C3H9O+ trimethyl oxonium cation c3h9o+  
191 C5H6 1,3-Cyclopentadiene c542927  
192 C5H6 1-Buten-3-yne, 2-methyl- c78808  
193 C5H6 3-Penten-1-yne, (E)- c2004695  
194 C5H6 3-Penten-1-yne, (Z)- c1574409  
195 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
196 C5H6 Cyclopropylacetylene c6746947  
197 C5H7 1,3-pentadienyl radical pdyl  
198 C5H8 1,2-Butadiene, 3-methyl- c598254  
199 C5H8 1,2-Pentadiene c591957  
200 C5H8 1,3-Butadiene, 2-methyl- c78795  
201 C5H8 1,3-Pentadiene, (E)- c2004708  
202 C5H8 2,3-Pentadiene c591968  
203 C5H8 Cyclobutane, methylene- c1120565  
204 C5H8 Cyclopentene c142290  
205 CH3CCCH2CH3 2-Pentyne 2pentyne  
206 C5H10 1-Butene, 2-methyl- c563462  
207 C5H10 2-Butene, 2-methyl- c513359  
208 C5H10 2-Pentene, (E)- c646048  
209 C5H10 2-Pentene, (Z)- c627203  
210 C5H10 Cyclopentane c287923  
211 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
212 C5H11 2-Methylbut-2-yl radical c4348350  
213 C5H12 Butane, 2-methyl- buta2  
214 C5H12 Pentane pentane  
215 C5H12 Propane, 2,2-dimethyl- neopentane  
216 C2H3N3 1H-1,2,4-Triazole c288880  
217 C3H4N2 1H-Pyrazole 1hpyraz  
218 C4H5N (E)-2-Butenenitrile c627269  
219 C4H5N (Z)-2-Butenenitrile c1190767  
220 C4H5N 2H-pyrrole pyrrole2  
221 C4H5N 3H-pyrrole pyrrole3  
222 C4H5N Cyclopropanecarbonitrile c5500210  
223 CH2CHCH2CN Allylcyanide ch2chch2cn  
224 C3H6N2 3-Aminopropionitrile c151188  
225 C5H8 Bicyclo[2.1.0]pentane c185944  
226 C5H8 Spiropentane c157404  
227 C4H9N Cyclobutylamine cbam  
228 C4H9N Pyrrolidine pyrrolidine  
229 C3H10N2 1,2-Diaminopropane diampr12  
230 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
231 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
232 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
233 B2O3 diboron trioxide b2o3  
234 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
235 H2SO4 Sulfuric acid h2so4  
236 CH3C(O)OO acetyl peroxy radical ch3coo2  
237 CH3NO3 Methyl nitrate ch3no3  
238 C4H4O Furan furan  
239 C4H4O+ Furan cation furan+  
240 C4H4S Thiophene furans  
241 C3H4O2 β–Propiolactone beta  
242 C3H4O2 2-Propenoic acid propenoic2  
243 C2H4O3 trioxolane124 triox  
244 CH2CHCONH2 Acrylamide c79061  
245 CH5N3S Hydrazinecarbothioamide c79196  
246 H2NCH2COOH Glycine glycine  
247 CH3SO2NH2 methanesulfonamide ch3so2nh2  
248 C4H6O Cyclobutanone cbutone  
249 C4H6O Furan, 2,3-dihydro- furan23h  
250 C4H6O Furan, 2,5-dihydro- furan25h  
251 CH2CHOCHCH2 Vinyl ether vinylether  
252 CHOCHCHCH3 2-Butenal butenal2  
253 C4H6S Thiophene, 2,3-dihydro- thiop23h  
254 C4H6S Thiophene, 2,5-dihydro- thiop25h  
255 C2H6N2O Urea, methyl- c598505  
256 C3H6O2 1,3-Dioxolane dioxolane  
257 C3H7NO Propanamide propanam  
258 C2H3OC2H5 Ethene, ethoxy- c109922  
259 C4H8O Furan, tetrahydro- thf  
260 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
261 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
262 CHOCH2CH2CH3 Butanal butanal  
263 C3H8O2 1,3-Propanediol c504632  
264 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
265 C3H8O2 Methane, dimethoxy- c109875  
266 C3H8O2 Propylene glycol c57556  
267 C3H8S2 1,3-Propanedithiol c109808  
268 C4H10O 1-Propanol, 2-methyl- c78831  
269 C4H10O 2-Butanol, (.+/-.)- butanol2  
270 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
271 C4H10O Ethoxy ethane etoet  
272 C4H10O Propane, 2-methoxy- c598538  
273 C4H10O+ 1-Butanol cation butanol1+  
274 C2H5SC2H5 Diethyl sulfide etset  
275 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
276 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
277 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
278 FNO3 Fluorine nitrate fno3  
279 ClFO3 Perchloryl fluoride clfo3  
280 SO2Cl2 Sulfuryl chloride so2cl2  
281 F3NO Nitrogen trifluoride oxide f3no  
282 F3PO Phosphoryl fluoride pf3o  
283 Cl3PO Phosphoryl chloride pcl3o  
284 CF4 Carbon tetrafluoride cf4  
285 CF3Cl Methane, chlorotrifluoro- cf3cl  
286 SiF4 Silicon tetrafluoride sif4  
287 CF2Cl2 difluorodichloromethane cf2cl2  
288 CFCl3 Trichloromonofluoromethane cfcl3  
289 CCl4 Carbon tetrachloride ccl4  
290 CCl4+ Carbon tetrachloride cation ccl4+  
291 SiCl4 Silane, tetrachloro- sicl4  
292 CF3I trifluoroiodomethane cf3i  
293 CCl3I trichloroiodomethane ccl3i  
294 CFClBrI fluorochlorobromoiodomethane cfclbri  
295 CF2I2 difluorodiiodomethane cf2i2  
296 CCl2I2 dichlorodiiodomethane ccl2i2  
297 SiBr4 Silicon tetrabromide sibr4  
298 CBr3I tribromoiododmethane cbr3i  
299 GeBr4 Germanium tetrabromide gebr4  
300 CI4 tetraiodomethane ci4  
301 SiI4 silicon tetraiodide sii4  
302 SCl4 Sulfur tetrachloride scl4  
303 CHClCCl2 Trichloroethylene chclccl2  
304 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
305 HSO3F Fluorosulfonic acid hso3f  
306 CHClCCHCl 1,3-dichloroallene chclcchcl  
307 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
308 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
309 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
310 NH3BCl3 Amminetrichloroboron nh3bcl3  
311 CH2CClCHCH2 1,3-Butadiene, 2-chloro- c4h5cl  
312 C3H5ClO Oxirane, (chloromethyl)- c106898  
313 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
314 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
315 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
316 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
317 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
318 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
319 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
320 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
321 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
322 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
323 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
324 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
325 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
326 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
327 C4H9F 1-fluorobutane butaf1  
328 CH3CHFCH2CH3 2-fluorobutane butaf2  
329 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
330 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
331 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
332 XeF4 Xenon tetrafluoride xef4  
333 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
334 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
335 C6H6 2,4-Hexadiyne hexadiyne  
336 C6H6 3,4-Dimethylenecyclobutene cb34m  
337 C6H6 Benzene benzene  
338 C6H6+ Benzene cation c6h6+  
339 C6H8 (E)-hexa-1,3,5-triene c821078  
340 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
341 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
342 C6H8 1,3-Cyclohexadiene cyhexadiene13  
343 C6H8 1,4-Cyclohexadiene cyhexadiene14  
344 C6H8 3-Methylenecyclopentene c930267  
345 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
346 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
347 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
348 C6H10 1,3-Hexadiene, (E)- hexdi13e  
349 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
350 C6H10 1,4-Hexadiene, (E)- hexdi14t  
351 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
352 C6H10 1-Butyne, 3,3-dimethyl- c917920  
353 C6H10 1-Hexyne hexyne1  
354 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
355 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
356 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
357 C6H10 2-Hexyne c764352  
358 C6H10 cyclohexene cyclohexene  
359 C6H10 Cyclopentene, 1-methyl- c693890  
360 C6H10 Cyclopentene, 3-methyl- c1120623  
361 C6H10 Cyclopentene, 4-methyl- c1759815  
362 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
363 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
364 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
365 C6H12 (E)-2-Hexene e2hexene  
366 C6H12 (E)-3-methylpent-2-ene c616126  
367 C6H12 (Z)-3-methylpent-2-ene c922623  
368 C6H12 2,3-dimethyl-but-2-ene tmeet  
369 C6H12 3-methylenepentane c760214  
370 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
371 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
372 C6H12 Cyclopentane, methyl- c96377  
373 C6H12 Ethylcyclobutane c4806615  
374 C6H14 Butane, 2,2-dimethyl- buta22  
375 C6H14 Butane, 2,3-dimethyl- buta23  
376 C6H14 Hexane hexane  
377 C6H14 Pentane, 2-methyl- penta2  
378 C6H14 Pentane, 3-methyl- penta3  
379 C4N2 2-Butynedinitrile c4n2  
380 C3H3N3 1,3,5-Triazine triazine135  
381 CH3N5 5-Aminotetrazole c4418615  
382 C4H4N2 1,3-Diazine diazine13  
383 C4H4N2 Pyrazine pyrazine  
384 C4H4N2 Pyridazine pyridazine  
385 C4H4N2 Succinonitrile c110612  
386 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
387 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
388 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
389 C5H5N E-2,4-pentadienenitrile bdcn  
390 C5H5N Pyridine pyridine  
391 C4H6N2 1H-Imidazole, 2-methyl- c693981  
392 C5H7N (E)-2-Pentenenitrile c26294984  
393 C5H7N (E)-3-Pentenenitrile c16529661  
394 C5H7N (Z)-2-Pentenenitrile c25899507  
395 C5H7N 1H-Pyrrole, 1-methyl- c96548  
396 C5H7N Cyclobutanecarbonitrile c4426113  
397 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
398 C5H9N Butanenitrile, 2-methyl- c18936179  
399 C5H9N Pentanenitrile c110598  
400 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
401 C6H10 Bicyclo[3.1.0]hexane c285585  
402 C5H11N Cyclopentanamine cypentam  
403 C5H11N Piperidine piper  
404 C4H12N2 1,2-Butanediamine c4426486  
405 C4H12N2 2-Methyl-1,2-propanediamine c811938  
406 Li2CO3 Lithium Carbonate li2co3  
407 N2O4 Dinitrogen tetroxide n2o4  
408 C2H3NO3 Oxamic acid oxamic  
409 C4H4O2 2(5H)-Furanone furanone  
410 C4H4O2 2-Oxetanone, 4-methylene- c674828  
411 C2H4N2O2 Oxalamide oxalamide  
412 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
413 C3H4S3 1,3-Dithiolane-2-thione c822388  
414 C2H4O4 Formic acid dimer fadimer  
415 C4H5NO 3-Methylisoxazole isox3m  
416 C4H5NO Isoxazole, 5-methyl- c5765446  
417 C4H5NS 4-Methylthiazole c693958  
418 C5H6S Thiophene, 2-methyl- c554143  
419 C5H6S Thiophene, 3-methyl- c616444  
420 C4H6O2 γ–Butyrolactone c96480  
421 C4H6O2 2-Propenoic acid, methyl ester c96333  
422 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
423 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
424 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
425 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
426 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
427 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
428 C4H6OS Vinyl sulfoxide c1115157  
429 CH6N4S Carbonothioic dihydrazide thiacarb  
430 C2H6N2O2 (E)-Azodioxymethane c37765154  
431 C2H6N2O2 Dimethylnitroamine c4164287  
432 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
433 C2H6O3S Sulfurous acid, dimethyl ester c616422  
434 C4H7NO 2-Pyrrolidinone c616455  
435 C4H7NO Methacrylamide c79390  
436 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
437 HCONH2CN2H4 formamide aminomethanimine dimer d13  
438 CH3CH(CH3)ONO Isopropyl nitrite c541424  
439 CH3CH(NH2)COOH Alanine alanine  
440 CH3NHCH2COOH Sarcosine sarcosine  
441 NH2CH2CH2COOH β–alanine betaalanine  
442 NH2COOC2H5 Urethane urethane  
443 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
444 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
445 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
446 NH2CONHC2H5 Urea, ethyl- c625525  
447 C4H8O2 1,3-Dioxane dioxan13  
448 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
449 C4H8O2 1,4-Dioxane dioxan14  
450 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
451 C4H8OS s-Ethyl thioacetate c625605  
452 C3H8O3 1,2,3-Propanetriol glycerin  
453 C3H8O2S (Methylsulfonyl)ethane c594434  
454 C4H9NO Butanamide c541355  
455 C4H9NO Propanamide, 2-methyl- c563837  
456 C5H10O 2-Butanone, 3-methyl- c563804  
457 C5H10O 2H-Pyran, tetrahydro- c142687  
458 C5H10O 2-Pentanone mpk  
459 C5H10O Cyclopentanol c96413  
460 C5H10O Oxetane, 3,3-dimethyl- c6921353  
461 C5H10O Pentanal pal  
462 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
463 C5H10S 3-Ethylthio-1-propene c5296628  
464 C5H10S Cyclopentanethiol c1679078  
465 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
466 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
467 C4H10O2 1,1-Dimethoxyethane c534156  
468 C4H10O2 1,3-Butanediol budiol13  
469 C4H10O2 1,4-Butanediol budiol14  
470 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
471 C4H10OS Diethyl sulfoxide c70291  
472 C4H10S2 1,4-Butanedithiol budisl14  
473 C4H11NO Diethylhydroxylamine c3710847  
474 C5H12O 1-Butanol, 2-methyl- c137326  
475 C5H12O 1-Butanol, 3-methyl- c123513  
476 C5H12O 1-Pentanol pentanol1  
477 C5H12O 2-Butanol, 3-methyl- c598754  
478 C5H12O 2-Pentanol peol2  
479 C5H12O Butane, 1-methoxy- meobu  
480 C5H12O Propane, 1-ethoxy- proet  
481 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
482 C5H12S 1-Butanethiol, 2-methyl- c1878188  
483 C5H12S 1-Butanethiol, 3-methyl- c541311  
484 C5H12S 1-Pentanethiol c110667  
485 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
486 C5H12S 2-Butanethiol, 2-methyl- c1679090  
487 C5H12S 2-Butanethiol, 3-methyl- c2084186  
488 C5H12S Butane, 1-(methylthio)- c628295  
489 C5H12S Ethyl propyl sulfide c4110503  
490 C5H12S Propane, 2-(ethylthio)- c5145993  
491 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
492 CF3CN Acetonitrile, trifluoro- cf3cn  
493 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
494 C2F4 Tetrafluoroethylene c2f4  
495 C2F4+ Tetrafluoroethylene cation c2f4+  
496 C2FCl3 fluorotrichloroethene c2fcl3  
497 C2Cl4 Tetrachloroethylene c2cl4  
498 PF5 Phosphorus pentafluoride pf5  
499 PCl5 Phosphorus pentachloride pcl5  
500 SbCl5 Antimony pentachloride sbcl5  
501 IF5 pentafluoroiodine if5  
502 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR chfclchfcl  
503 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
504 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
505 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
506 C4H8Cl2 1,4-Dichlorobutane c110565  
507 C4H8Cl2 Butane, 1,2-dichloro- c616217  
508 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
509 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
510 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
511 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
512 C5H11Cl Pentane, 1-chloro- pencl1  
513 C6H5CH2 benzyl radical benzyl  
514 C6H5CH3 toluene toluene  
515 C7H8 cycloheptatriene cht  
516 C7H8 Quadricyclane qucy  
517 C7H12 Norbornane nor  
518 C7H16 2-methylhexane 2mhex  
519 C7H16 3-methylhexane hex3m  
520 CH(CN)3 tricyanomethane mecn3  
521 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
522 C6H7N 2-Methylpyridine mp  
523 C6H5NH2 aniline aniline  
524 C6H13N 2-Methylpiperidine pip2m  
525 C6H13N cyclohexanamine cham  
526 N2O5 Dinitrogen pentoxide n2o5  
527 C6H5O phenoxy radical phenoxy  
528 C5H5NO 2(1H)-Pyridinone c72762006  
529 C5H5NO 2(3H)-Pyridinone c9000048  
530 C5H5NO 2(5H)-Pyridinone c9000037  
531 C5H5NO 2-Pyridinol c109104  
532 C5H5NO 3(2H)-Pyridinone c9000004  
533 C5H5NO 3(4H)-Pyridinone c9000026  
534 C5H5NO 3(6H)-Pyridinone c9000015  
535 C5H5NO 3-Pyridinol c109002  
536 C5H5NO 4(1H)-Pryidinone c9000060  
537 C5H5NO 4(3H)-Pryidinone c9000059  
538 C5H5NO 4-Pyridinol c626642  
539 C6H5OH phenol phenol  
540 C6H6O 2,4-Cyclohexadienone c24599573  
541 C6H5SH Benzenethiol phsh  
542 C5H8O2 Acetylacetone acac  
543 C4H8O2S Sulfolane sulfolane  
544 CH(C2H3)3 trivinyl methane tvm  
545 C6H10O cyclohexanone chexo  
546 C6H12O hexanal c6h12o  
547 CF3COCl trifluoroacetyl chloride cf3cocl  
548 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
549 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
550 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
551 CCl3CHCl2 pentachloroethane ccl3chcl2  
552 C6H5Cl chlorobenzene bzcl  
553 C6H5Br bromobenzene bzbr  
554 C6H5CCH phenylacetylene phac  
555 C6H5CHCH2 Styrene styrene  
556 C8H8 cubane cubane  
557 C8H8 cyclooctatetraene cot  
558 C6H5CH2CH3 Ethylbenzene etbz  
559 CH3C6H4CH3 meta-xylene mxylene  
560 CH3C6H4CH3 paraxylene pxylene  
561 C8H16 cyclooctane cyclooct  
562 C8H18 Octane c8h18  
563 C6H5CN phenyl cyanide phcn  
564 C4O4-- squarate dianion c4o4--  
565 C4H4N2O2 Uracil uracil  
566 C6H5CHO benzaldehyde benzal  
567 C6H5OCH3 Anisole anisole  
568 C5H9NO2 Proline proline  
569 C6H12O2 Methyl pivalate c598981  
570 C6H12O2 Hexanoic acid hexa  
571 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
572 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
573 C2F6 hexafluoroethane c2f6  
574 IF7 Iodine heptafluoride if7  
575 C6H4F2 metadifluorobenzene mdfb  
576 C6H4F2 orthodifluorobenzene odfb  
577 C6H4Cl2 1,2-dichlorobenzene dcb12  
578 C6H4Cl2 1,3-dichlorobenzene dcb13  
579 C9H8 Indene indene  
580 C9H12 n-propyl benzene prbz  
581 C5H4N4 purine purine  
582 C8H7N Indole indole  
583 C6H5NO2 Nitrobenzene c6h5no2  
584 C6H5COOH benzoic acid benzo  
585 C8H18O 1-Octanol octanol  
586 C10H16 adamantane adamantane  
587 Fe(CO)5 Iron pentacarbonyl ipc  
588 Fe(C5H5)2 ferrocene fecp2  
589 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
590 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
591 C12H8 Acenaphthylene acenaph  
592 C12H10 Heptalene heptalene  
593 C6H12O6 Inositol inositol  
594 C6F6 hexafluorobenzene c6f6  
595 S2F10 disulphur decafluoride s2f10  
596 C13H10 Fluorene fluorene  
597 C14H10 Anthracene anth  
598 C14H10 Phenanthrene phenanthrene  
599 C12H10N2 azobenzene azobenzene  
600 C18H12 Tetracene tetracene  
601 C19H16 Triphenylmethane tpm  
602 C24H12 Coronene coronene  
603 C60 Buckminsterfullerene c60