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List of which calculations are completed at MP2=FULL /STO-3G

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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 cation 2SKh
9 HeH+ Helium hydride cation 1ΣC∞v
10 He2+ helium diatomic cation 2ΣuD∞h
11 Li Lithium atom 2SKh
12 Li- Lithium atom anion 1SKh
13 Li+ Lithium atom cation 1SKh
14 Na Sodium atom 2SKh
15 Na- Sodium atom anion 1SKh
16 Na+ Sodium atom cation 1SKh
17 K Potassium atom 2SKh
18 K- Potassium atom anion 1SKh
19 K+ Potassium atom cation 1SKh
20 Cu Copper atom 2SKh
21 Cu+ Copper atom cation 1SKh
22 LiH Lithium Hydride 1ΣC∞v
23 LiH- lithium hydride anion 2ΣC∞v
24 LiH+ lithium hydride cation 2ΣC∞v
25 NaH sodium hydride 1ΣC∞v
26 NaH- sodium hydride anion 2ΣC∞v
27 NaH+ sodium hydride cation 2ΣC∞v
28 KH Potassium hydride 1ΣC∞v
29 KH+ Potassium hydrogen cation 2ΣC∞v
30 CuH Copper monohydride 1ΣC∞v
31 Be Beryllium atom 1SKh
32 Be- Beryllium atom anion 2PKh
33 Be+ Beryllium atom cation 2SKh
34 Mg Magnesium atom 1SKh
35 Mg- Magnesium atom anion 2PKh
36 Mg+ Magnesium atom cation 2SKh
37 Ca Calcium atom 1SKh
38 Ca- Calcium atom anion 2DKh
39 Ca+ Calcium atom cation 2SKh
40 BeH beryllium monohydride 2ΣC∞v
41 BeH- berylium monohydride anion 1ΣC∞v
42 BeH+ beryllium monohydride cation 1ΣC∞v
43 MgH magnesium monohydride 2ΣC∞v
44 MgH- magnesium monohydride anion 1ΣC∞v
45 MgH+ magnesium monohydride cation 1ΣC∞v
46 CaH Calcium monohydride 2ΣC∞v
47 CaH+ Calcium monohydride cation 2ΣC∞v
48 TiH Titanium monohydride 4ΦC∞v
49 ZnH Zinc monohydride 2ΣC∞v
50 ZnH+ Zinc, protonated   
51 BeH2 beryllium dihydride 1ΣgD∞h
52 BeH2+ Beryllium dihydride cation 2ΣC∞v
53 BeH2+ Beryllium dihydride cation 2ΣuD∞h
54 BeH2+ Beryllium dihydride cation   
55 MgH2 magnesium dihydride 1ΣgD∞h
56 CaH2 Calcium Hydride 1ΣgD∞h
57 B Boron atom 2PKh
58 B Boron atom 4PKh
59 B- Boron atom anion 3PKh
60 B+ Boron atom cation 1SKh
61 Al Aluminum atom 2PKh
62 Al- Aluminum atom anion 3PKh
63 Al+ Aluminum atom cation 1SKh
64 Sc Scandium atom 2DKh
65 Sc+ Scandium cation 3DKh
66 Ga Gallium atom 2P 
67 Ga- Gallium atom anion 3POh
68 Ga+ Gallium atom cation 1S 
69 BH Boron monohydride 1ΣC∞v
70 BH Boron monohydride 3ΠC∞v
71 BH- boron monohydride anion 2ΠC∞v
72 BH- boron monohydride anion 4ΣC∞v
73 BH+ boron monohydride cation 2ΣC∞v
74 AlH- aluminum monohydride anion 2ΠC∞v
75 AlH+ aluminum monohydride cation 2ΣC∞v
76 ScH Scandium monohydride 1ΣC∞v
77 ScH+ Scandium monohydride cation 2ΣC∞v
78 GaH Gallium monohydride 1ΣC∞v
79 GaH+ Gallium monohydride cation 2ΣC∞v
80 BH2 boron dihydride 2A1C2v
81 BH2- boron dihydride anion 3B1C2v
82 BH2- boron dihydride anion 1A1C2v
83 BH2+ Boron dihydride cation 1ΣgD∞h
84 AlH2 aluminum dihydride 2A1C2v
85 AlH2- aluminum dihydride anion 1A1C2v
86 AlH2+ aluminum dihydride cation 1ΣgD∞h
87 BH3 boron trihydride 1A1'D3h
88 BH3- boron trihydride anion 2A2"D3h
89 BH3+ boron trihydride cation 2E'D3h
90 BH3+ boron trihydride cation 2B2C2v
91 BH3+ boron trihydride cation  C2v
92 AlH3 aluminum trihydride 1A1'D3h
93 AlH3- aluminum trihydride anion 2A2"D3h
94 AlH3- aluminum trihydride anion  C3v
95 AlH3+ aluminum trihydride cation 2ED3h
96 AlH3+ aluminum trihydride cation 2A1C2v
97 ScH3 Scandium trihydride 1A1'D3h
98 ScH3 Scandium trihydride 1A1C3v
99 GaH3 Gallium trihydride 1A1'D3h
100 BH4 borohydride 2B2C2v
101 BH4- borohydride anion 1A1Td
102 AlH4- Aluminum tetrahydride anion 1A1Td
103 C Carbon atom 3P0Kh
104 C Carbon atom 3P1Kh
105 C- Carbon atom anion 4SKh
106 C- Carbon atom anion 2DKh
107 C+ Carbon atom cation 2PKh
108 Si Silicon atom 3PKh
109 Si Silicon atom 1SKh
110 Si- Silicon atom anion 4SKh
111 Si+ Silicon atom cation 2PKh
112 Ti Titanium atom 3FKh
113 Ge Germanium atom 3PKh
114 Ge- Germanium anion 4SKh
115 Ge+ Germanium cation 2PKh
116 Sn Tin atom   
117 Sn+ Tin cation   
118 CH Methylidyne 2Π1/2C∞v
119 CH Methylidyne 4Σ-C∞v
120 CH- methylidyne anion 3ΣC∞v
121 CH+ Methylidyne cation 1ΣC∞v
122 SiH Silylidyne 2ΠC∞v
123 SiH- silicon monohydride anion 3ΣC∞v
124 SiH+ silicon monohydride cation 1ΣC∞v
125 GeH germylidene 2ΠC∞v
126 GeH+ Germaniun monohyrdide cation 1ΣC∞v
127 CH2 Methylene 3B1C2v
128 CH2 Methylene 3ΣGD∞h
129 CH2 Methylene 1A1C2v
130 CH2- methylene anion 2B1C2v
131 CH2+ methylene cation 2A1C2v
132 CH2+ methylene cation 2ΠD∞h
133 SiH2 silicon dihydride 3B1C2v
134 SiH2- silicon dihydride anion 2B1C2v
135 SiH2+ silicon dihydride cation 2A1C2v
136 GeH2 germylene 1A1C2v
137 GeH2- germylene anion 2B1C2v
138 CH3 Methyl radical 2A1D3h
139 CH3- methyl anion 1A1C3v
140 CH3+ methyl cation 1A1'D3h
141 SiH3 Silyl radical 2A1C3v
142 SiH3- Silyl anion 1A1C3v
143 SiH3+ Silyl cation 1A1'D3h
144 GeH3 Germyl radical 2A1C3v
145 GeH3+ germyl cation 1A1'D3h
146 CD4 methane-d4 1A1Td
147 CH2D2 methane-d2 1A1C2v
148 CH3D methane-d 1A1C3v
149 CH4 Methane 1A1Td
150 CH4- Methane anion 2A1Td
151 CH4- Methane anion 2A1C3v
152 CH4+ Methane cation 2B1C2v
153 CH4+ Methane cation 2T2Td
154 CH4+ Methane cation 2B2D2d
155 CHD3 methane-d3 1A1C3v
156 SiH2D2 silane-d2   
157 SiH4 Silane 1A1Td
158 GeH4 Germane 1A1Td
159 SnH4 Stannane   
160 SiH5+ Silane, protonated   
161 N Nitrogen atom 4SKh
162 N Nitrogen atom 2DKh
163 N- Nitrogen atom anion 3SKh
164 N+ Nitrogen atom cation 3PKh
165 P Phosphorus atom 4SKh
166 P- Phosphorus atom anion 3PKh
167 P+ Phosphorus atom cation 3PKh
168 V Vanadium atom 4FKh
169 V+ Vanadium atom cation 5DKh
170 As Arsenic atomic 4SKh
171 As- Arsenic anion 3PKh
172 As+ Arsenic cation 3PKh
173 Sb Antimony atom   
174 NH Imidogen 1Σ+C∞v
175 NH- Imidogen anion 2ΠC∞v
176 NH+ imidogen cation 2ΠC∞v
177 PH phosphorus monohydride 3Σ-C∞v
178 PH phosphorus monohydride 1ΔC∞v
179 PH- phosphorus monohydride anion 2ΠC∞v
180 PH+ phosphorus monohydride cation 2ΠC∞v
181 AsH Arsenic monohydride 3ΣC∞v
182 AsH Arsenic monohydride 1ΣC∞v
183 AsH+ Arsenic monohydride cation 2ΠC∞v
184 SbH Antimony monohydride   
185 ND2 Amidogen-d2 2B1C2v
186 NH2 Amino radical 2B1C2v
187 NH2- amino anion 1A1C2v
188 NH2+ Amino cation 3B1C2v
189 NH2+ Amino cation 1A1C2v
190 PH2- Phosphino anion 1A1C2v
191 PH2+ Phosphino cation 1A1C2v
192 AsH2 Arsenic dihydride 2A1C2v
193 AsH2+ Arsenic dihydride cation 1A1C2v
194 NH3 Ammonia 1A1C3v
195 NH3- Ammonia anion 2A1C3v
196 NH3+ ammonia cation 2A2"D3h
197 PH3 Phosphine 1A1C3v
198 PH3+ Phosphine cation 2A1C3v
199 AsH3 Arsine 1A1C3v
200 AsH3+ Arsine cation 2A1C3v
201 SbH3 Stibine   
202 AsH4+ Arsonium   
203 NH4 Ammonium radical   
204 NH4+ ammonium cation 1A1Td
205 PH4 Phosphoranyl radical   
206 PH4+ phosphonium cation   
207 O Oxygen atom 3SKh
208 O- Oxygen atom anion 2PKh
209 O+ Oxygen atom cation 4SKh
210 S Sulfur atom 3PKh
211 S Sulfur atom   
212 S- Sulfur atom anion 2PKh
213 S+ Sulfur atom cation 4SKh
214 Se Selenium atom 3PKh
215 Se- Selenium atom anion 2PKh
216 Se+ Selenium atom cation 4SKh
217 Te Tellurium atom   
218 Te+ Tellurium atom cation   
219 OH Hydroxyl radical 2ΠC∞v
220 OH- hydroxide anion 1ΣC∞v
221 OH+ hydoxyl cation 3ΣC∞v
222 OH+ hydoxyl cation 1ΣC∞v
223 HS Mercapto radical 2ΠC∞v
224 HS- mercapto anion 1ΣC∞v
225 HS+ sulfur monohydride cation 3ΣC∞v
226 CrH Chromium hydride 6ΣC∞v
227 CrH+ Chromium hydride cation 5ΣC∞v
228 HSe Selenium monohydride 2ΠC∞v
229 HSe- selenium monohydride anion 1ΣC∞v
230 HSe+ selenium monohydride cation 3ΣC∞v
231 HSe+ selenium monohydride cation 1ΣC∞v
232 TeH Telluryl radical   
233 H2O Water 1A1C2v
234 H2O- water anion 2A1C2v
235 H2O- water anion 2A'Cs
236 H2O+ water cation 2B1C2v
237 HDO Water-d1 1A1C2v
238 H2S Hydrogen sulfide 1A1C2v
239 H2S- Hydrogen sulfide anion 2A'Cs
240 H2S+ Hydrogen sulfide cation 2B1C2v
241 H2Se Hydrogen selenide 1A1C2v
242 H2Se+ Hydrogen selenide cation 2B1C2v
243 H2Te Hydrogen Telluride   
244 H3O+ hydronium cation 1A1C3v
245 H3S+ Sulfonium cation 1A1C3v
246 H3Se+ Hydrogen Selenide, protonated 1A1C3v
247 F Fluorine atom 2PKh
248 F- Fluorine atom anion 1SKh
249 F+ Fluorine atom cation 3SKh
250 F+ Fluorine atom cation 1DKh
251 Cl Chlorine atom 2PKh
252 Cl- Chlorine atom anion 1SKh
253 Cl+ Chlorine atom cation 3PKh
254 Cl+ Chlorine atom cation 1DKh
255 Br Bromine atom 2PKh
256 Br- Bromine atom anion 1SKh
257 Br+ Bromine atom cation 3PKh
258 I- Iodine atom anion 1SKh
259 I+ Iodine atom cation 3PKh
260 DF Hydrofluoric acid-d 1ΣC∞v
261 HF Hydrogen fluoride 1ΣC∞v
262 HF- hydrogen fluoride anion 2ΣC∞v
263 HF+ hydrogen fluoride cation 2ΠC∞v
264 HCl Hydrogen chloride 1ΣC∞v
265 HCl- hydrogen chloride anion 2ΣC∞v
266 HCl+ hydrogen chloride cation 2ΠC∞v
267 HBr hydrogen bromide 1ΣC∞v
268 HBr- hydrogen bromide anion 2ΣC∞v
269 HBr+ hydrogen bromide cation 2ΠC∞v
270 H2F+ dihydrogen fluoride cation 1A1C2v
271 H2Cl+ dihydrogen monochloride cation 1A1C2v
272 H2Br+ protonated hydrogen bromide 2A1C2v
273 Ne Neon atom 1SKh
274 Ne+ Neon atom cation 2PKh
275 Ar Argon atom 1SKh
276 Ar+ Argon atom cation 2PKh
277 Kr Krypton atom 1SKh
278 Kr+ Krypton cation 2PKh
279 Xe Xenon atom 1SKh
280 HeLi+ Helium Lithium cation   
281 NeH neon hydrogen 2ΣC∞v
282 NeH+ neon hydrogen cation 1ΣC∞v
283 ArH+ Argon hydride cation 1ΣC∞v
284 KrH+ Protonated Krypton 1ΣC∞v
285 XeH+ Xenon, protonated 1ΣC∞v
286 H2Ar H2 Ar dimer 1ΣC∞v
287 Li2 Lithium diatomic 1ΣgD∞v
288 Li2- lithium diatomic anion 2ΣuD∞h
289 Li2+ lithium diatomic cation 2ΣgD∞h
290 NaLi lithium sodium 1ΣC∞v
291 NaLi- lithium sodium anion 2ΣC∞v
292 NaLi+ lithium sodium cation 2ΣC∞v
293 LiK Lithium Potassium 1ΣC∞v
294 Na2 Sodium diatomic 1ΣgD∞h
295 Na2- sodium diatomic anion 2ΣuD∞h
296 Na2+ sodium diatomic cation 2ΣgD∞h
297 NaK Sodium Potassium 1ΣC∞v
298 NaK+ Sodium Potassium diatomic cation 1
299 K2 Potassium diatomic 1ΣgD∞h
300 LiBe Lithium Beryllium 2ΣC∞v
301 LiMg Lithium magnesium 2ΣC∞v
302 NaBe Sodium Beryllium 2ΣC∞v
303 NaMg Sodium Magnesium 2ΣC∞v
304 Be2 Beryllium diatomic 1ΣgD∞h
305 Be2 Beryllium diatomic 3ΠgD∞h
306 Be2- Beryllium diatomic anion 2ΠuD∞h
307 Be2+ Beryllium diatomic cation 2ΣuD∞h
308 BeMg Beryllium Magnesium 1ΣC∞v
309 Mg2 Magnesium diatomic 1ΣgD∞h
310 Mg2+ magnesium diatomic cation 2ΣuD∞h
311 Ca2 Calcium diatomic 1ΣGD∞h
312 LiB Lithium boride 3ΠC∞v
313 LiAl Lithium Aluminum   
314 NaAl Sodium aluminum 1ΣC∞v
315 BeB Beryllium monoboride 2ΠC∞v
316 B2 Boron diatomic 3ΣgD∞h
317 B2 Boron diatomic 1ΣgD∞h
318 B2 Boron diatomic 5ΣuD∞h
319 B2- Boron diatomic anion 4ΣgD∞h
320 B2+ Boron diatomic cation 2ΠD∞h
321 BAl Boron Aluminum 3ΣC∞v
322 Al2 Aluminum diatomic 1ΣgD∞h
323 Al2- aluminum diatomic anion 4ΣgD∞h
324 Al2+ aluminum diatomic cation 2ΣgD∞h
325 BGa Boron Gallium 3ΣC∞v
326 AlGa Aluminum Gallium 3ΣC∞v
327 AlGa Aluminum Gallium 1ΣC∞v
328 HBBH Diborane(2) 3ΣGD∞h
329 LiBH4 Lithium borohydride 1A1C3v
330 B2H4 Diborane(4) D2d 1A1D2d
331 HBHHBH Diborane(4) C2V 1A1C2v
332 B2H6 Diborane 1AgD2h
333 B2H6+ Diborane cation   
334 Al2H6 dialane 1AGD2h
335 Ga2H6 digallane 1AGD2h
336 LiC Lithium Carbide 4ΣC∞v
337 BeC Beryllium Carbide 3Σ-C∞v
338 BeC Beryllium Carbide   
339 CaC Calcium monocarbide   
340 BC boron monocarbide 4Σ-C∞v
341 BC boron monocarbide 2ΠC∞v
342 BC- boron monocarbide anion 3ΠuC∞v
343 BC- boron monocarbide anion 1Σg+C∞v
344 BC+ boron monocarbide cation 3ΣC∞v
345 BC+ boron monocarbide cation 1ΣC∞v
346 AlC Aluminum carbide 4ΣC∞v
347 BSi Boron silicide 4ΣC∞v
348 BSi Boron silicide 2ΣC∞v
349 C2 Carbon diatomic 1Σg+D∞h
350 C2 Carbon diatomic 3ΠuD∞h
351 C2- carbon diatomic anion 2ΣgD∞h
352 C2+ carbon diatomic cation 4ΣgD∞h
353 C2+ carbon diatomic cation 2ΠD∞h
354 SiC silicon monocarbide 3ΣC∞v
355 SiC silicon monocarbide 1ΣC∞v
356 SiC- silicon monocarbide anion 2ΣgC∞v
357 SiC+ silicon monocarbide cation 2ΠC∞v
358 Si2 Silicon diatomic 1ΣgD∞h
359 Si2- silcon diatomic anion 2ΣgD∞h
360 Si2+ silcon diatomic cation 2ΠD∞h
361 GeC Germanium monocarbide 1ΣC∞v
362 GeC Germanium monocarbide   
363 SiGe Silicon Germanium   
364 Ge2 Germanium diatomic 3ΣgD∞h
365 C2H Ethynyl radical 2ΣC∞v
366 C2H- Ethynyl anion 1ΣC∞v
367 C2H+ Ethynyl cation 3ΠC∞v
368 C2H+ Ethynyl cation 1ΣC∞v
369 ZnCH2 Zinc methylene 3B1C2v
370 ZnCH2 Zinc methylene 1A1C2v
371 ZnCH2 Zinc methylene 1A'Cs
372 C2H2 Acetylene 1ΣgD∞h
373 C2H2+ acetylene cation 2ΠuD∞h
374 C2H2+ acetylene cation   
375 CCH2 vinylidene 1A1C2v
376 CCH2 vinylidene 3B2C2v
377 H2CC- vinylidene anion   
378 HCCH- acetylene anion   
379 HCCH- acetylene anion   
380 Si2H2 disilyne   
381 Si2H2 disilyne   
382 Si2H2 disilyne   
383 Si2H2 disilyne   
384 CH3Li methyl lithium 1A1C3v
385 CH2BH methyleneborane 1A1C2v
386 C2H3 vinyl 2A'Cs
387 C2H3- vinyl anion 1A'Cs
388 C2H3+ vinyl cation 1A1C2V bridging H
389 C2H3+ vinyl cation 1A1C2V HCCH2
390 C2H4 Ethylene 1AgD2h
391 C2H4- Ethylene anion 2B2gD2h
392 C2H4- Ethylene anion 2AgC2h
393 C2H4+ Ethylene cation 2B3uD2h
394 C2H4+ Ethylene cation 2B3D2
395 CH3CH methylmethylene 3A"Cs
396 CH2SiH2 silaethylene 1A1C2v
397 Si2H4 Disilene   
398 Si2H4 Disilene   
399 Si2H4 Disilene   
400 CH3BH2 methylborane 1A'Cs
401 C2H5 Ethyl radical 2A'Cs
402 C2H5- Ethyl anion 1A'Cs
403 C2H5+ Ethyl cation 1A1C2v
404 C2H5+ Ethyl cation 1A'Cs
405 C2H6 Ethane 1A1gD3d
406 C2H6 Ethane 1A1'D3h
407 C2H6+ ethane cation 2BgC2h
408 C2H6+ ethane cation 2AgCi
409 Si2H6 disilane 1EuD3d
410 GeH3CH3 methyl germane 1A1C3v
411 C2H7+ Ethane, protonated 1AC2
412 LiN Lithium Nitride 3ΣC∞v
413 LiN Lithium Nitride 1ΣC∞v
414 LiN+ Lithium Nitride cation 4ΣC∞v
415 LiP Lithium monophosphide   
416 LiP Lithium monophosphide   
417 BeN Beryllium mononitride 4ΣC∞v
418 BeN Beryllium mononitride 2ΠC∞v
419 BeN- Beryllium mononitride anion 1ΣC∞v
420 BeN+ Beryllium mononitride cation 3ΣC∞v
421 BeN+ Beryllium mononitride cation 1ΣC∞v
422 MgN Magnesium Nitride   
423 MgN Magnesium Nitride   
424 BN- boron nitride anion 2ΣC∞v
425 AlN- aluminum mononitride anion 2ΣC∞v
426 AlN+ aluminum mononitride cation 2ΠC∞v
427 BP Boron monophosphide 3ΠC∞v
428 BP Boron monophosphide 1ΣC∞v
429 AlP Aluminum monophosphide 3ΣC∞v
430 AlP Aluminum monophosphide 3ΠC∞v
431 AlP Aluminum monophosphide 1ΣC∞v
432 GaN Gallium mononitride 3ΠC∞v
433 GaN Gallium mononitride 1ΣC∞v
434 GaP Gallium monophosphide 3ΣC∞v
435 GaP Gallium monophosphide 1ΣC∞v
436 GaAs Gallium arsenide 3Π 
437 GaAs Gallium arsenide 1Σ 
438 BN boron nitride 3ΠC∞v
439 BN boron nitride 1ΣC∞v
440 BN+ boron nitride cation 2ΠC∞v
441 AlN Aluminum nitride 3ΠiC∞v
442 AlN Aluminum nitride 1ΣC∞v
443 CN Cyano radical 2ΣC∞v
444 CN- cyanide anion 1ΣC∞v
445 CN+ Cyano cation 1ΣC∞v
446 CP- carbon monophosphide anion 1ΣC∞v
447 CP+ carbon monophosphide cation 3ΣC∞v
448 CP+ carbon monophosphide cation 1ΣC∞v
449 SiN- silicon mononitride anion 1ΣC∞v
450 SiN+ silicon mononitride cation 3ΠC∞v
451 SiP Silicon monophosphide 2ΠC∞v
452 SiP- Silicon monophosphide anion 1ΣC∞v
453 SiP+ Silicon monophosphide cation 3ΣC∞v
454 SiP+ Silicon monophosphide cation 1ΣC∞v
455 N2 Nitrogen diatomic 1ΣgD∞h
456 N2 Nitrogen diatomic   
457 N2- nitrogen diatomic anion 2ΠgD∞h
458 N2+ diatomic nitrogen cation 2ΣgD∞h
459 PN Phosphorus mononitride 1ΣC∞v
460 PN- phosphorus nitride anion 2ΠC∞v
461 PN+ phosphorus nitride cation 2ΠC∞v
462 P2 Phosphorus diatomic 1ΣgD∞h
463 P2- phosphorus diatomic anion 2ΠgD∞h
464 P2+ phosphorus diatomic cation 2ΠUD∞h
465 AsN Arsenic mononitride 1ΣC∞v
466 AsP Arsenic monophosphide 1ΣC∞v
467 As2 Arsenic diatomic 1ΣgD∞h
468 HNB hydrogen nitrogen boron 2ΣC∞v
469 HCN Hydrogen cyanide 1ΣC∞v
470 HCN- Hydrogen cyanide anion 2A'Cs
471 HCN+ hydrogen cyanide cation 2ΠC∞v
472 HNC+ hydrogen isocyanide cation   
473 HCP+ Phosphaethyne cation   
474 NNH Dinitrogen monohydride 2A'Cs
475 NNH+ Dinitrogen monohydride cation 1ΣC∞v
476 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
477 LiNH2 lithium amide   
478 HBNH Boranimine 1ΣC∞v
479 CNH2 Aminomethylidyne radical 2B2C2v
480 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
481 H2CN Dihydrogen cyanide radical 2B2C2v
482 H2CN+ hydrocyanonium cation 1A1C2v
483 HCNH methyleneazane 2A'CS cis
484 HCNH methyleneazane 2A'CS trans
485 HCNH+ N-protonated HCN 1ΣC∞v
486 H2NN Isodiazene   
487 N2H2 (E)-diazene 1AgC2h
488 N2H2 (Z)-Diazene 1A1C2v
489 N2H2+ trans-diazene cation 2AGC2h
490 CH2NH Methanimine 1A'Cs
491 CH2NH+ Methanimine cation   
492 CHNH2 aminomethylene   
493 CHNH2+ Aminocarbene cation   
494 CH2PH Phosphaethene 1A'Cs
495 BH2NH2 Boranamine   
496 CH2NH2+ methyleneamine cation 1A1C2v
497 N2H4 Hydrazine 1AC2
498 N2H4+ hydrazine cation 2AGC2h
499 CH3NH2 methyl amine 1A'Cs
500 CH3NH2+ methyl amine cation 2A'Cs
501 SiH3NH2 Silane, amino   
502 N2H5+ protonated hydrazine 1A'Cs
503 BH3PH3 borane phosphine   
504 BH3NH3 borane ammonia 1A1C3v
505 CH3NH3 methyl ammonium radical 2A1C3v
506 CH3NH3+ protonated methylamine 1A1C3v
507 CH3PH3+ methyl phosphine, protonated 1A1C3v
508 NH3NH3 Ammonia Dimer 1AgC2h
509 NH3NH3 Ammonia Dimer 1A'Cs
510 N2H7+ ammonia ammonium dimer   
511 LiO lithium oxide 2ΣC∞v
512 LiO- lithium oxide anion 3ΣC∞v
513 LiO+ lithium oxide cation 3ΣC∞v
514 LiO+ lithium oxide cation 1ΣC∞v
515 LiS Lithium monosulfide 2ΠC∞v
516 LiS+ Lithium sulfide cation 3ΣC∞v
517 NaO sodium monoxide 2ΣC∞v
518 NaO- sodium oxide anion 1ΣC∞v
519 KO Potassium monoxide 2ΣC∞v
520 KO+ Potassium monoxide cation 3ΣC∞v
521 NaS Sodium sulfide 2ΠC∞v
522 LiSe Lithium monoselenide   
523 BeO beryllium oxide 1ΣC∞v
524 BeO- Beryllium monoxide anion 2ΣC∞v
525 BeO+ Beryllium monoxide cation 2ΠC∞v
526 MgO- magnesium oxide anion 2ΣC∞v
527 MgO+ magnesium oxide cation 2ΠC∞v
528 CaO Calcium monoxide 1ΣC∞v
529 MgS- magnesium sulfide anion 2ΣC∞v
530 MgS+ magnesium sulfide cation 2ΠC∞v
531 CaS Calcium sulfide 1ΣC∞v
532 ZnO zinc monoxide 1ΣC∞v
533 BeS- Beryllium monosulfide anion 2ΣC∞v
534 BeS+ Beryllium monosulfide cation 2ΠC∞v
535 BO boron monoxide 2ΣC∞v
536 BO- boron monoxide anion 1ΣC∞v
537 AlO Aluminum monoxide 2ΣC∞v
538 AlO- Aluminum monoxide anion 1ΣC∞v
539 AlO+ aluminum monoxide cation 1ΣC∞v
540 BS boron sulfide 2ΣC∞v
541 BS- boron monosulfide anion 1ΣC∞v
542 BS+ boron monosulfide cation 1ΣC∞v
543 AlS Aluminum sulfide 2ΣC∞v
544 AlS- aluminum monosulfide anion 1ΣC∞v
545 AlS+ aluminum monosulfide cation 1ΣC∞v
546 ScO Scandium monoxide 2ΣC∞v
547 GaO Gallium monoxide 2ΣC∞v
548 GaS Gallium monosulfide   
549 BO+ boron monoxide cation 1ΣC∞v
550 CO Carbon monoxide 1ΣC∞v
551 CO Carbon monoxide 3ΠC∞v
552 CO- carbon monoxide anion 2ΠC∞v
553 CO+ carbon monoxide cation 2ΣC∞v
554 CS- carbon monosulfide anion 2ΠC∞v
555 CS+ carbon monosulfide cation 2ΣC∞v
556 SiO Silicon monoxide 1ΣC∞v
557 SiO- silicon monoxide anion 2ΠC∞v
558 SiO+ silicon monoxide cation 2ΣC∞v
559 SiS silicon monosulfide 1ΣC∞v
560 SiS- silicon monosulfide anion 2ΠC∞v
561 SiS+ silicon monosulfide cation 2ΣC∞v
562 TiO Titanium monoxide 3ΔC∞v
563 CSe Carbon monoselenide 1ΣC∞v
564 GeO Germanium monoxide 1ΣC∞v
565 GeO+ Germanium monoxide cation 2ΣC∞v
566 GeS Germanium monosulfide 1ΣC∞v
567 SiSe Silicon Monoselenide   
568 SiSe+ Silicon Monoselenide cation   
569 GeSe Germanium monoselenide   
570 NO Nitric oxide 2ΠC∞v
571 NO- nitric oxide anion 3ΣC∞v
572 NO- nitric oxide anion 1ΔC∞v
573 NO+ nitric oxide cation 1ΣC∞v
574 NS Mononitrogen monosulfide 2ΠC∞v
575 NS- nitrogen sulfide anion 3ΣC∞v
576 NS- nitrogen sulfide anion 1ΣC∞v
577 NS+ nitrogen sulfide cation 1ΣC∞v
578 PO Phosphorus monoxide 2ΠC∞v
579 PO- phosphorus monoxide anion 3ΣC∞v
580 PO+ phosphorus monoxide cation 1ΣC∞v
581 PS phosphorus sulfide 2ΣC∞v
582 PS- phosphorus monosulfide anion 3ΣC∞v
583 PS- phosphorus monosulfide anion 1ΣC∞v
584 PS+ phosphorus monosulfide cation 1ΣC∞v
585 VO Vanadium monoxide 4Σ- 
586 AsO Arsenic monoxide 2ΠC∞v
587 NSe Nitrogen monoselenide 2ΠC∞v
588 AsS Arsenic monosulfide 2ΠC∞v
589 PSe Phosphorus monoselenide 2ΠC∞v
590 AsSe Arsenic monoselenide 2ΠC∞v
591 O2 Oxygen diatomic 3ΣgD∞h
592 O2 Oxygen diatomic 1ΔgD∞h
593 O2- oxygen diatomic anion 2ΠD∞h
594 O2-- dioxygen dianion   
595 O2+ diatomic oxygen cation 2ΠgD∞h
596 SO Sulfur monoxide 3ΣC∞v
597 SO Sulfur monoxide 1ΣC∞v
598 SO- sulfur monoxide anion 2ΠC∞v
599 SO+ sulfur monoxide cation 2ΠC∞v
600 S2 Sulfur diatomic 3ΣgD∞h
601 S2 Sulfur diatomic 1ΣD∞h
602 S2- sulfur diatomic anion 2ΠD∞h
603 S2+ sulfur diatomic cation 2ΠD∞h
604 SeO Selenium monoxide 3ΣC∞v
605 SeO Selenium monoxide 1?C∞v
606 SeO- selenium monoxide anion 2ΠC∞v
607 SeO+ selenium monoxide cation 2ΠC∞v
608 SeS Selenium monosulfide 3ΣC∞v
609 SeS- selenium monosulfide anion 2ΠC∞v
610 SeS+ selenium monosulfide cation 2ΠC∞v
611 TeO Tellurium monoxide   
612 Se2 Selenium diatomic 3ΣgD∞h
613 Se2 Selenium diatomic 1Σg+D∞h
614 Se2- selenium diatomic anion 2ΠD∞h
615 Se2+ selenium diatomic cation 2ΠgD∞h
616 Te2 Tellurium diatomic   
617 LiOH lithium hydroxide 1ΣC∞v
618 KOH Potassium hydroxide 1ΣC∞v
619 BeOH beryllium monohydroxide 2A'Cs
620 BeOH beryllium monohydroxide 2ΣC∞v
621 MgOH magnesium hydroxide 2A'Cs
622 CaOH Calcium monohydroxide 2Σ+C∞v
623 HBO Boron hydride oxide 1ΣC∞v
624 HBS hydrogen boron sulfide 1ΣC∞v
625 COH Hydroxymethylidyne   
626 COH+ Carbon Monoxide, protonated 1ΣC∞v
627 HCO Formyl radical 2A'Cs
628 HCO- formyl anion 1A'Cs
629 HCO+ Formyl cation 1ΣC∞v
630 HCS Thioformyl radical 2A'Cs
631 HCS- Thioformyl anion 1A'Cs
632 HCS+ Thioformyl cation 1ΣC∞v
633 HNO Nitrosyl hydride 1A'Cs
634 HNO- Nitrosyl hydride anion 2A"Cs
635 HNO+ Nitrosyl hydride cation 2A'Cs
636 NOH Hydroxyimidogen 3A"Cs
637 NOH+ O-protonated nitric oxide 2A'Cs
638 HNS Sulfur imide 1A'Cs
639 HNS- Sulfur imide anion 2ACs
640 HO2 Hydroperoxy radical 2A"Cs
641 HO2- Hydroperoxy anion 1A'Cs
642 HO2+ Hydroperoxy cation 3A"Cs
643 HO2+ Hydroperoxy cation 1A'Cs
644 HSO+ Sulfur Monoxide, S-protonated   
645 SOH Sulfur Hydroxide   
646 SOH+ Sulfur Monoxide, protonated   
647 HS2 Thiosulfeno radical 2A"Cs
648 H2CO Formaldehyde 1A1C2v
649 H2CO- formaldehyde anion 2A'Cs
650 H2CO- formaldehyde anion   
651 H2CO+ formaldehyde cation 2B2C2v
652 HOCH hydroxycarbene 1A'CS trans
653 HOCH hydroxycarbene 1A'CS cis
654 H2CS Thioformaldehyde 1A1C2v
655 H2CS- thioformaldehyde anion   
656 H2CS- thioformaldehyde anion   
657 H2CS+ thioformaldehyde cation 2B2C2v
658 H2CSe Selenoformaldehyde   
659 H2NO nitroxide 2B1C2v
660 H2NO nitroxide 2A'Cs
661 H2O2 Hydrogen peroxide 1AC2
662 H2O2 Hydrogen peroxide 1AgC2h
663 H2O2+ Hydrogen peroxide cation 2BgC2h
664 H2O2+ Hydrogen peroxide cation 2A1C2v
665 H2OO water oxide   
666 HOSH hydrogen thioperoxide   
667 H2S2 Disulfane 1AC2
668 H2S2+ hydrogen disulfide cation 2BgC2h
669 H2Se2 hydrogen diselenide   
670 CH2OH Hydroxymethyl radical 2AC1
671 CH2OH+ hydroxymethyl cation 1A'Cs
672 CH3O- methoxy anion 1A1C3v
673 CH3O+ Methoxy cation 3A1C3v
674 H2CSH+ Thioformaldehyde, protonated 1A'Cs
675 NH2OH hydroxylamine 1A'Cs
676 NH2OH+ Hydroxylamine cation   
677 NH3O Ammonia Oxide 1A1C3v
678 H2POH Phosphinous acid 1A1'CS trans
679 H2POH Phosphinous acid 1A1'CS cis
680 H3PO Phosphine oxide 1A1C3v
681 NH2SH Thiohydroxylamine   
682 NH2SH Thiohydroxylamine   
683 NH3S sulfidoazane   
684 H3O2+ hydrogen peroxide, protonated 1A'Cs
685 CH3OH Methyl alcohol 1A'Cs
686 CH3OH- Methyl alcohol anion 2A'Cs
687 CH3OH- Methyl alcohol anion 2A'CS eclipsed
688 CH3OH+ Methyl alcohol cation 2A"Cs
689 CH3OH+ Methyl alcohol cation 2AC1
690 CH3SH Methanethiol 1A'Cs
691 CH3SH+ Methanethiol cation 2A"Cs
692 SiH3OH silanol   
693 CH3SeH Methane selenol 1A'Cs
694 NH2OH2+ protonated hydroxylamine   
695 NH3OH+ N-protonated hydroxylamine   
696 H2OH2O water dimer 1A'Cs
697 CH3OH2+ Methanol, protonated 1A'Cs
698 CH3SH2+ protonated methylsulfide 1A'Cs
699 H5O2+ Dihydroxonium ion 1AC2
700 LiF lithium fluoride 1ΣC∞v
701 LiCl lithium chloride 1ΣC∞v
702 LiCl- lithium chloride anion 2ΣC∞v
703 LiCl+ lithium chloride cation 2ΠC∞v
704 NaF sodium fluoride 1ΣC∞v
705 NaF- sodium fluoride anion 2ΣC∞v
706 NaF+ sodium fluoride cation 2ΣC∞v
707 NaCl Sodium Chloride 1ΣC∞v
708 NaCl- sodium chloride anion 2ΣC∞v
709 NaCl+ sodium chloride cation 2ΠC∞v
710 LiBr Lithium Bromide 1ΣC∞v
711 LiBr- lithium bromide anion 2ΣC∞v
712 LiBr+ lithium bromide cation 2ΠC∞v
713 NaBr Sodium Bromide 1ΣC∞v
714 NaBr- sodium bromide anion 2ΣC∞v
715 NaBr+ sodium bromide cation 2ΠC∞v
716 LiI Lithium Iodide   
717 NaI Sodium Iodide   
718 LiF- lithium fluoride anion 2ΣC∞v
719 LiF+ lithium fluoride cation 2ΠC∞v
720 BeF Beryllium monofluoride 2ΣC∞v
721 BeF- Beryllium monofluoride anion 1ΣC∞v
722 BeF+ Beryllium monofluoride cation 1ΣC∞v
723 BeCl beryllium monochloride 2ΣC∞v
724 MgF- magnesium fluoride anion 1ΣC∞v
725 MgF+ magnesium fluoride cation 1ΣC∞v
726 CaF Calcium monofluoride 2ΣC∞v
727 MgCl- magnesium monochloride anion 1ΣC∞v
728 MgCl+ magnesium monochloride cation 1ΣC∞v
729 CaCl calcium monochloride 2ΣC∞v
730 TiCl Titanium Monochloride 4ΣC∞v
731 ZnF Zinc monofluoride 2ΣC∞v
732 ZnCl Zinc monochloride 2ΣC∞v
733 CaBr Calcium monobromide   
734 BeCl- beryllium monochloride anion 1ΣC∞v
735 BeCl+ beryllium monochloride cation 1ΣC∞v
736 BF Boron monofluoride 1ΣC∞v
737 BF- Boron monofluoride anion 2ΠC∞v
738 BF+ Boron monofluoride cation 2ΣC∞v
739 AlF Aluminum monofluoride 1Σ+C∞v
740 AlF- Aluminum monofluoride anion 2ΠC∞v
741 AlF+ Aluminum monofluoride cation 2ΣC∞v
742 BCl- boron monochloride anion 2ΠC∞v
743 BCl+ boron monochloride cation 2ΣC∞v
744 AlCl Aluminum monochloride 1ΣC∞v
745 AlCl- aluminum monochloride anion 2ΠC∞v
746 AlCl+ aluminum monochloride cation 2ΣC∞v
747 ScF Scandium monofluoride 1ΣC∞v
748 BBr Boron monobromide 1ΣC∞v
749 GaF Gallium monofluoride 1ΣC∞v
750 GaF+ Gallium monofluoride cation 2ΣC∞v
751 AlBr Aluminum monobromide   
752 GaCl Gallium monochloride 1ΣGC∞v
753 GaCl+ Gallium monochloride cation 2ΣC∞v
754 AlI Aluminum monoiodide   
755 GaBr Gallium monobromide   
756 CF Fluoromethylidyne 2ΠC∞v
757 CF- carbon monofluoride anion 3ΣC∞v
758 CF- carbon monofluoride anion 1ΣC∞v
759 CF+ carbon monofluoride cation 1ΣC∞v
760 CCl carbon monochloride 2ΠC∞v
761 CCl- carbon monochloride anion 3ΣC∞v
762 CCl+ carbon monochloride cation 1ΣC∞v
763 SiF silicon monofluoride 2ΠC∞v
764 SiF- silicon monofluoride anion 3ΣC∞v
765 SiF+ silicon monofluoride cation 1ΣC∞v
766 SiCl Clorosilylidyne 2ΠC∞v
767 SiCl- silicon monochloride anion 3ΣC∞v
768 SiCl+ silicon monochloride cation 1ΣC∞v
769 CBr Carbon monobromide 2ΠC∞v
770 GeF Germanium monofluoride 2ΠC∞v
771 GeF+ Germanium monofluoride cation 1ΣC∞v
772 GeCl Germanium monochloride 2ΠC∞v
773 GeCl+ Germanium monochloride cation   
774 SiBr Silicon monobromide 2ΠC∞v
775 SiBr+ Silicon monobromide cation   
776 NF nitrogen fluoride 1ΣC∞v
777 NF- nitrogen monofluorine anion 2ΠC∞v
778 NF+ nitrogen monofluoirde cation 2ΠC∞v
779 NCl nitrogen monochloride 3ΣC∞v
780 NCl nitrogen monochloride 1ΣC∞v
781 NCl+ nitrogen monochloride cation 2ΠC∞v
782 PF phosphorus monofluoride 1ΔC∞v
783 PF- phosphorus monofluoride anion 2ΠC∞v
784 PF+ phosphorus monofluoride cation 2ΠC∞v
785 PCl phosphorus chloride 1ΣC∞v
786 PCl- phosphorus monochloride anion 2ΠC∞v
787 PCl+ phosphorus monochloride cation 2ΠC∞v
788 AsF Arsenic monofluoride 3ΣC∞v
789 AsF Arsenic monofluoride 1ΔC∞v
790 NBr nitrogen monobromide 3Σ-C∞v
791 AsCl Arsenic monochloride 3ΣC∞v
792 PBr Phosphorus monobromide   
793 FO Oxygen monofluoride 2ΠC∞v
794 FO- flourine oxide anion 1ΣC∞v
795 FO+ fluorine monoxide cation 3ΣC∞v
796 ClO Monochlorine monoxide 2ΠC∞v
797 ClO- chlorine monoxide anion 1ΣC∞v
798 ClO+ chlorine monoxide cation 3ΣC∞v
799 ClO+ chlorine monoxide cation 1ΣC∞v
800 SF Monosulfur monofluoride 2ΠC∞v
801 SF- sulfur monofluoride anion 1ΣC∞v
802 SF+ sulfur monofluoride cation 3ΣC∞v
803 SF+ sulfur monofluoride cation 1ΣC∞v
804 SCl sulfur monochloride 2ΠC∞v
805 SCl- sulfur monochloride anion 1ΣC∞v
806 SCl+ sulfur monochloride cation 3ΣgC∞v
807 SCl+ sulfur monochloride cation 1ΣC∞v
808 BrO Bromine monoxide 2ΠC∞v
809 BrO- Bromine monoxide anion 1ΣC∞v
810 BrO+ Bromine monoxide cation   
811 SeF Selenium monofluoride 2ΠC∞v
812 SBr Sulfur monobromide radical   
813 SBr+ Sulfur monobromide cation   
814 SeCl Selenium monochloride 2ΠC∞v
815 IO Iodine monoxide   
816 SeBr Selenium monobromide   
817 BrCl Bromine monochloride 1ΣC∞v
818 F2 Fluorine diatomic 1ΣgD∞h
819 F2- flourine diatomic anion 2ΣuD∞h
820 F2+ flourine diatomic cation 2ΠgD∞h
821 ClF Chlorine monofluoride 1Σ+C∞v
822 ClF+ clorine monofluoride cation 2ΠC∞v
823 Cl2 Chlorine diatomic 1ΣgD∞h
824 Cl2- chlorine diatomic anion 2ΣuD∞h
825 Cl2+ chlorine diatomic cation 2ΠgD∞h
826 BrF Bromine monofluoride 1ΣC∞v
827 BrF- bromine fluoride anion 2ΣC∞v
828 BrCl- bromine chloride anion 2ΣC∞v
829 BrCl+ bromine chloride cation 2ΠC∞v
830 IF Iodine monofluoride 1ΣC∞v
831 Br2 Bromine diatomic 1ΣgD∞h
832 Br2- bromine diatomic anion 2ΣuD∞h
833 Br2+ bromine diatomic cation 2ΠgD∞h
834 I2+ Iodine diatomic cation 2ΠgD∞v
835 HCF Fluoromethylene 1A'Cs
836 HCF Fluoromethylene 3A"Cs
837 HCCl Chloromethylene 1A'Cs
838 HCCl Chloromethylene 3A"Cs
839 HSiF fluorosilylene   
840 HSiCl Chlorosilylene   
841 HSiBr monobromosilylene   
842 CHBr bromomethylene 1A'Cs
843 CHBr bromomethylene 3A"Cs
844 HOF Hypofluorous acid 1A'Cs
845 HOCl hypochlorous acid 1A'Cs
846 HOCl+ hypochlorous acid cation   
847 HOBr Hypobromous acid 1A'Cs
848 HOBr+ Hypobromous acid cation 2A"Cs
849 HOI Hypoiodous acid   
850 F2H+ Fluorine, protonated 1A'Cs
851 FHF- Hydrogen difluoride anion 1ΣgD∞h
852 ClFH+ Chlorine fluoride, F-protonated   
853 FClH+ Chlorine fluoride, Cl-protonated   
854 Cl2H+ Chlorine, protonated 1A'Cs
855 CH2Br bromomethyl radical 2A'Cs
856 CH2Br bromomethyl radical   
857 CH2F fluoromethyl radical 2ACs
858 CH2F+ fluoromethyl cation   
859 CH2Cl+ chloromethyl cation   
860 CH2Cl chloromethyl radical 2A'Cs
861 CH2Cl chloromethyl radical 2B1C2v
862 NH2F monofluoroamine 1A'Cs
863 NH2Cl chloramine 1A'Cs
864 CH3F+ methyl fluoride cation   
865 CD3F methylfluoride-d3 1A1C3v
866 CH3F Methyl fluoride 1A1C3v
867 CD3Cl methyl chloride d3 1A1C3v
868 CH3Cl Methyl chloride 1A1C3v
869 CH3Cl+ Methyl chloride cation   
870 SiH3F monofluorosilane 1A1C3v
871 SiH3Cl chlorosilane 1A1C1
872 CH3Br methyl bromide 1A1C3v
873 GeH3F monofluorogermane   
874 GeH3Cl monochlorogermane   
875 SiH3Br bromosilane 1A1C3v
876 SiH3I Silyl Iodide   
877 NH3Cl+ protonated monochloroammonia   
878 CH3ClH+ methyl chloride, protonated   
879 NH4Cl Ammonium chloride   
880 LiNe+ Lithium Neon cation   
881 Ne2 Neon diatomic 1ΣgD∞h
882 Ne2+ Neon diatomic cation 2ΣuD∞h
883 Ar2 Argon diatomic 1SgD∞h
884 Ar2+ Argon diatomic cation 2ΣuD∞h
885 Li3 Lithium trimer 2B2C2v
886 Li3+ Lithium trimer cation 1A1'D3h
887 C3 carbon trimer 1ΣgD∞h
888 C3 carbon trimer 1A1C2v
889 C3+ carbon trimer cation 2ΣuD∞h
890 SiC2 Silicon dicarbide   
891 C3H3 cyclopropenyl radical 2A'Cs
892 C3H3 Propargyl radical 2B1Cs
893 C3H3- Propargyl anion 1A'Cs
894 C3H3+ cyclopropenyl cation 1A1D3h
895 C3H3+ Propargyl cation 1A1C2v
896 C3H4 cyclopropene 1A1C2v
897 CH2CCH2 allene 1A1D2d
898 CH3CCH propyne 1A'C3v
899 C3H5 Allyl radical 2A2C2v
900 C3H5+ Allyl cation 1A1C2v
901 CH3CHCH 1-propenyl radical 2A'Cs
902 C3H6 Cyclopropane 1A1'D3h
903 CH2CHCH3 Propene 1A'Cs
904 C3H7 n-Propyl radical 2A"C1
905 C3H7+ cyclopropane, protonated   
906 CH3CHCH3 Isopropyl radical 2AC2
907 CH3CHCH3+ Isopropyl cation 1AC2
908 C3H8 Propane 1A1C2v
909 SiH2(CH3)2 dimethylsilane 1A1C2v
910 Si3H8 trisilane   
911 LiCN lithium cyanide 1ΣC*V LiCN
912 LiCN lithium cyanide 1A'Cs
913 LiCN lithium cyanide 1ΣC*V LiNC
914 NaCN Sodium Cyanide 1ΣC∞v
915 NaCN Sodium Cyanide 1ACs
916 NaCN Sodium Cyanide 1ΣC∞v
917 KCN Potassium cyanide 1ΣC∞v
918 KCN Potassium cyanide 1ΣC∞v
919 KCN Potassium cyanide 1A'Cs
920 ZnCN Zinc monocyanide 2ΣC∞v
921 ZnNC Zinc isocyanide 2ΣC∞v
922 AlCN Aluminum monocyanide   
923 AlNC Aluminum isocyanide   
924 CN2 3H-Diazirin-3-ylidene 1A1C2v
925 CNN Diazocarbene   
926 NCN Cyanoimidogen 3ΣgD∞h
927 NCN Cyanoimidogen 1ΣgD∞h
928 N3 azide radical 2ΠgD∞h
929 N3- azide anion 1ΣGD∞h
930 N3+ azide cation 3ΣgD∞h
931 N3+ azide cation 3ΣC∞v
932 HCCN cyanomethylene 3A"Cs
933 HCCN cyanomethylene 3ΣC∞v
934 HCCN cyanomethylene   
935 HN3 hydrogen azide 1A'Cs
936 HN3+ Hydrazoic acid cation   
937 HNCNH diiminomethane 1AC2
938 CH2N2 diazirine 1A1C2v
939 CH2NN diazomethane 1A1C2v
940 NH2CN cyanamide 1A'Cs
941 NH2CN cyanamide 1A1C2v
942 HNNNH+ 1,2-Triazadienium   
943 NH2NN+ hydrazoic acid, protonated   
944 CH3CN Acetonitrile 1A1C3v
945 CH3CN- acetonitrile anion 2EC3v
946 CH3CN- acetonitrile anion 2A'Cs
947 CH3CN+ Acetonitrile cation 2EC3v
948 CH3CN+ Acetonitrile cation 2A"Cs
949 CH3NC methyl isocyanide 1A1C3v
950 CHNCH2 2H-Azirine   
951 CHNHCH 1H-Azirine   
952 H2CCNH Ethenimine   
953 H2CNCH methyleneaminomethylene   
954 HCCNH2 Ethynamine   
955 HNCNH2+ diiminomethane, protonated 1A'Cs
956 NCNH3+ Cyanamide, protonated 1A1C3v
957 NH2CNH+ cyanamide, cn protonated   
958 NH3CN+ cyanamide, amine protonated   
959 CH2CHNH vinylazine 2A"CS cis
960 CH2CHNH vinylazine 2A"CS trans
961 CH3CHN methylmethaniminyl radical 2A'Cs
962 NHCHNH2 aminomethanimine 1AC1
963 CH2CHNH2 aminoethene 1AC1
964 CH2NCH3 N-methylmethanimine 1A'Cs
965 CH3CHNH ethanimine 1A'CS NH up
966 CH3CHNH ethanimine 1A'CS NH down
967 C2H5NH+ Protonated Aziridine 1A1C2v
968 C2H6N+ aziridine, protonated 1A1C2v
969 NH2CH2NH2 diaminomethane 1A1C2v
970 CH3CH2NH2 Ethylamine   
971 CH3PHCH3 dimethylphosphine 1A'Cs
972 (CH3)2NH2+ dimethylammonium cation 1A1C2v
973 CH3CH2NH3+ ethylamine, protonated 1A'Cs
974 Li2O dilithium oxide 1ΣgD∞h
975 Li2O+ dilithium oxide cation 2ΠD∞h
976 Li2S dilithium sulfide 1ΣGD∞h
977 Li2S dilithium sulfide 1A1C2v
978 Na2O disodium monoxide 1ΣgLinear
979 Na2O disodium monoxide 1A1C2v
980 Na2S Sodium sulfide   
981 Na2S Sodium sulfide   
982 LiO2 Lithium dioxide   
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 CS2 Carbon disulfide 1ΣgD∞h
1006 CS2- Carbon disulfide anion 2A1C2v
1007 CS2+ Carbon disulfide cation 2ΠD∞h
1008 TiO2 Titanium dioxide 1A1C2v
1009 SiS2 Silicon disulfide 1ΣGD∞h
1010 GeO2 Germanium dioxide 1ΣgD∞h
1011 OCSe Carbonyl selenide 1ΣC∞v
1012 SCSe Carbon sulfide selenide   
1013 GeS2 Germanium disulfide 1ΣGD∞h
1014 CSe2 Carbon diselenide 1A1D∞h
1015 SCTe Carbon sulfide Telluride   
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 anion 1A1C2v
1021 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1022 SNO Nitrogen oxide sulfide   
1023 AsO2 Aresenic dioxide 2A1C2v
1024 O3 Ozone 1A1Cs
1025 O3- Ozone anion 2B1C2v
1026 SO2 Sulfur dioxide 1A1C2v
1027 SO2- Sulfur dioxide anion 2B1C2v
1028 SO2+ Sulfur dioxide cation 2A1C2v
1029 SSO Disulfur monoxide 1A'Cs
1030 S3 Sulfur trimer 1A1C2v
1031 S3 Sulfur trimer   
1032 S3- Sulfur trimer anion 2B1C2v
1033 S3+ Sulfur trimer cation 2B2C2v
1034 SeO2 Selenium dioxide 1A1C2v
1035 SeO2+ Selenium dioxide cation 2A1C2v
1036 TeO2 Tellurium Dioxide   
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 HOCN cyanic acid 1A'Cs
1042 HNCS Isothiocyanic acid   
1043 HSCN thiocyanic acid 1A'Cs
1044 HCO2- formate anion 1A1C2v
1045 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1046 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1047 HCOO formate neutral radical 2A'Cs
1048 HOCO Hydrocarboxyl radical 1A'cis
1049 HOCO Hydrocarboxyl radical 1A'trans
1050 HOCO+ Hydrocarboxyl cation 1A'Cs
1051 O3H+ protonated ozone 1A'Cs
1052 O3H+ protonated ozone   
1053 SO2H+ protonated sulfur dioxide 1A'Cs
1054 C2H2O Oxirene 1A1C2v
1055 CH2CO Ketene 1A1C2v
1056 CH2CO+ Ketene cation 2B1C2v
1057 HCCOH ethynol 1A'Cs
1058 CH2CS Thioketene   
1059 Be(OH)2 Beryllium hydroxide   
1060 Be(OH)2 Beryllium hydroxide   
1061 Be(OH)2 Beryllium hydroxide   
1062 Mg(OH)2 Magnesium dihydroxide 1AC2
1063 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1064 NH2NO Nitrosamide 1AC1
1065 CH2O2 Dioxirane 1A1C2v
1066 H2COO Dioxymethyl radical 2A'Cs
1067 H2COO+ dioxymethyl cation 2A'Cs
1068 HCOOH Formic acid 1A'Cs
1069 HCOOH Formic acid   
1070 H2O3 Hydrogen trioxide 1AC2
1071 HSSSH trisulfane 1AC2
1072 HSSSH trisulfane 1A'Cs
1073 NaOCH3 Sodium methoxide 1A1C3v
1074 CH2BOH hydroxy(methylene)borane 1A'Cs
1075 BH3CO Borane carbonyl 1A1C3v
1076 CH3BO Borane, methyloxo- 1A1C3v
1077 CH2CHO Vinyloxy radical 2A"Cs
1078 CH2COH+ ketene, protonated   
1079 CH3CO Acetyl radical 2A'Cs
1080 CH3CO+ acetyl cation 1A1C3v
1081 CH2NOH formaldoxime 1A'Cs
1082 CH3NO nitrosomethane 1A'Cs
1083 CHONH2 formamide 1A'Planar
1084 CHONH2 formamide 1ANon-Planar
1085 CNOH3 1,2-oxaziridine 1AC1
1086 HOCHNH hydroxymethylimine 1A'CS H all up
1087 HOCHNH hydroxymethylimine 1A'CS OH down
1088 HOCHNH hydroxymethylimine 1A'CS CH up
1089 CHSNH2 thioformamide   
1090 NHCHSH Methanimidothioic acid   
1091 CH2OOH CH2OOH radical 2AC1
1092 CH3OO methylperoxy radical 2A"Cs
1093 CH3OO- methylperoxy anion 1A'Cs
1094 CH3OO+ methylperoxy cation 1A'Cs
1095 C2H4O Ethylene oxide 1A1C2v
1096 C2H4O+ ethylene oxide cation   
1097 CH2CHOH ethenol 1A'Cs
1098 CH3CHO Acetaldehyde 1A'Cs
1099 CH3CHO+ acetaldehyde cation   
1100 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1101 C2H4S Thiirane 1A1C2v
1102 CH2CHSH Ethenethiol   
1103 CH3CHS Thioacetaldehyde 1A'C1
1104 H2CONH2+ protonated formamide 1A'Cs
1105 NH2CHOH+ Formamide, O-protonated   
1106 CH2(OH)2 methanediol 1AC2
1107 CH3SSH Hydrogen methyl disulfide   
1108 HSCH2SH Methanedithiol   
1109 C2H4OH+ ethylene oxide, protonated 1A'Cs
1110 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1111 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1112 CH3CH2O Ethoxy radical 2A'Cs
1113 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1114 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1115 CH3OCH2 methoxymethyl radical 2AC1
1116 NH2CH2OH aminomethanol   
1117 CH3CH2OH Ethanol 1A'Cs
1118 CH3OCH3 Dimethyl ether 1A1C2v
1119 CH3CH2SH ethanethiol 1A'Cs
1120 CH3CH2SH ethanethiol 1AC1
1121 CH3SCH3 Dimethyl sulfide 1A1C2v
1122 CH3SCH3+ dimethyl sulfide cation   
1123 CH3SeCH3 dimethylselenide 1A1C2v
1124 CuF2 Copper difluoride 2ΠgD∞h
1125 ZnF2 Zinc difluoride 1ΣGD∞h
1126 CNF iso cyanogen fluoride 1ΣC∞v
1127 FCN Cyanogen fluoride 1ΣC∞v
1128 BrCN Cyanogen bromide 1ΣC∞v
1129 ICN Cyanogen iodide 1ΣC∞v
1130 FBO Boron monofluoride monoxide   
1131 BeF2 Beryllium fluoride 1ΣgD∞h
1132 MgF2 Magnesium fluoride 1ΣgD∞h
1133 BeCl2 Beryllium chloride 1ΣgD∞h
1134 CaCl2 Calcium Chloride 1ΣgD∞h
1135 BeBr2 Beryllium bromide   
1136 CaBr2 Calcium dibromide   
1137 CaF2 Calcium difluoride 1ΣgC2v
1138 FCO Carbonyl fluoride 2A'Cs
1139 FCO+ Carbonyl fluoride cation 1ΣC∞v
1140 ClCO carbonyl monochloride 2A'Cs
1141 BF2 Boron difluoride radical 2A1C2v
1142 FNO Nitrosyl fluoride 1A'Cs
1143 ClNO Nitrosyl chloride 1A'Cs
1144 FNS Thionitrosyl fluoride 1A'Cs
1145 FSN Thiazyl fluoride 1A'Cs
1146 OPCl Phosphorus oxychloride   
1147 BrNO Nitrosyl bromide 1A'Cs
1148 INO Nitrosyl iodide 1A'Cs
1149 CF2 Difluoromethylene 1A1D∞h
1150 CF2 Difluoromethylene 3B1C2v
1151 CF2- Difluoromethylene anion 2B1C2v
1152 CF2+ Difluoromethylene cation 2A1C2v
1153 CFCl chlorofluoromethylene 1A'Cs
1154 SiF2 Silicon difluoride 1A1C2v
1155 SiF2 Silicon difluoride 3B1C2v
1156 SiF2+ Silicon difluoride cation 2A1C2v
1157 CCl2- dichloromethylene anion 2B1C2v
1158 CCl2+ dichloromethylene cation 2A1C2v
1159 GeF2 Germanium difluoride 1A1C2v
1160 GeCl2 Germanium dichloride 1A1C2v
1161 CBr2 dibromomethylene 1A1C2v
1162 CBr2 dibromomethylene 3B1C2v
1163 FOO+ Fluorine dioxide cation   
1164 ClOO chloroperoxy radical 2A"Cs
1165 ClOO+ chloroperoxy cation 1A'Cs
1166 OClO Chlorine dioxide 2B1D∞h
1167 OClO- Chlorine dioxide anion 1A'Cs
1168 OClO+ Chlorine dioxide cation 1A1C2v
1169 ClSO Sulfur chloride oxide 2A"Cs
1170 BrOO Bromine dioxide   
1171 OBrO Bromine dioxide radical 2B1C2v
1172 NF2 Difluoroamino radical 2B1C2v
1173 NF2+ Difluoroamino cation 1A1C2v
1174 PF2 Phosphorus difluoride   
1175 PF2+ Phosphorus difluoride cation   
1176 FClO chlorosyl fluoride 1A'Cs
1177 ClOF Chlorine hypofluorite 1A'Cs
1178 SF2 sulfur difluoride 1A1C2v
1179 SF2- sulfur difluoride anion 2A'Cs
1180 SF2- sulfur difluoride anion 2ΠD∞h
1181 SF2+ sulfur difluoride cation 2B1C2v
1182 SCl2 Sulfur dichloride 1A1C2v
1183 SeF2 Selenium difluoride   
1184 BrOCl Bromine hypochlorite 1A'Cs
1185 SeCl2 Selenium Dichloride   
1186 SBr2 Sulfur dibromide   
1187 SeBr2 Selenium dibromide   
1188 BrOBr Bromine oxide 1A1C2v
1189 F3- trifluoride anion 1ΣgD∞h
1190 Cl3- trichloride anion 1ΣgD∞h
1191 Br3- tribromide anion   
1192 I3- triiodide   
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 CHCl2 dichloromethyl radical 2B1C2v
1203 CHCl2 dichloromethyl radical 2A'Cs
1204 CHF2 difluoromethyl radical 2ACs
1205 CHF2+ difluoromethyl cation   
1206 CHFCl Chlorofluoromethyl radical   
1207 CHFCl+ Chlorofluoromethyl cation   
1208 CHCl2+ dichloromethyl cation   
1209 CHBr2 dibromomethyl radical   
1210 HOClO Chlorous acid 1AC1
1211 HOClO Chlorous acid 1A'Cs
1212 NHF2 difluoramine   
1213 NHCl2 dichloroamine   
1214 CH2F2 Methane, difluoro- 1A1C2v
1215 CH2FCl fluorochloromethane 1A'Cs
1216 SiH2F2 difluorosilane   
1217 CH2Cl2 Methylene chloride 1A1C2v
1218 CH2BrF Methane, bromofluoro- 1A'Cs
1219 CH2BrCl Methane, bromochloro- 1A'Cs
1220 CH2FI fluoroiodomethane   
1221 CH2Br2 dibromomethane 1A1C2v
1222 CH2ClI chloroiodomethane   
1223 CH2BrI bromoiodomethane   
1224 CH2I2 Diiodomethane   
1225 SiH2Cl2 dichlorosilane 1A1C2v
1226 CH3MgBr Methyl Magnesium Bromide   
1227 CH2CHF Ethene, fluoro- 1A'Cs
1228 C2H3Br vinyl bromide 1A'Cs
1229 C2H3I Vinyl iodide   
1230 CH2FOH fluoromethanol   
1231 CH3OCl methyl hypochlorite 1A'Cs
1232 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1233 CHClCH3 1-chloroethyl radical 2AC1
1234 C2H5F fluoroethane 1A'Cs
1235 C2H5Br Ethyl bromide 1A'Cs
1236 C2H5I Ethyl iodide   
1237 KrF2 Krypton difluoride 1ΣGD∞h
1238 XeF2 Xenon difluoride   
1239 B4H10 Tetraborane(10) 1A1C2v
1240 C4 Carbon tetramer 3ΣgD∞h
1241 C4 Carbon tetramer   
1242 C4+ Carbon tetramer cation 2ΠgD∞h
1243 C4H2 Diacetylene 1ΣgD∞h
1244 C4H2+ diacetlyene cation 2ΠgD∞h
1245 C4H4 cyclobutadiene 1AgD2h
1246 C4H4 Tetrahedrane   
1247 C4H6 1-Methylcyclopropene 1AC1
1248 CH2CHCHCH2 1,3-Butadiene 1AC2
1249 CHCCH2CH3 1-Butyne 1A'Cs
1250 CH3CHCHCH2 methylallyl radical 2A"Cs
1251 C4H8 methylcyclopropane 1A'Cs
1252 CH2CHCH2CH3 1-Butene 1AC1
1253 Al(CH3)3 trimethyl aluminum 1A'C3h
1254 CH3CH(CH3)CH3 Isobutane 1A1C3v
1255 CH3CH2CH2CH3 Butane 1AgAnti
1256 CH3CH2CH2CH3 Butane 1AGauche
1257 Li3N trilithium nitride 1A'D3h
1258 Li3N trilithium nitride 1A1C3v
1259 C2N2 Cyanogen 1ΣgD∞h
1260 C2N2+ Cyanogen cation 2ΠgD∞h
1261 As4 Arsenic tetramer 1A1Td
1262 HCCCN Cyanoacetylene 1ΣC∞v
1263 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1264 H2CNCN cyanamide, methylene   
1265 HNCCNH Ethenediimine   
1266 C3H3N+ acrylonitrile cation 2A"Cs
1267 CH3N3 methyl azide 1A'Cs
1268 NH2CCNH2 Diaminoacetylene 1AC2
1269 NH2CCNH2 Diaminoacetylene 1A1D2d
1270 NH2CH2CN Aminoacetonitrile 1A'Cs
1271 CH3NHN2+ methyl azide, protonated 1AC1
1272 C2H5CN ethyl cyanide 1A'Cs
1273 CH5N3 Guanidine 1AC1
1274 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1275 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1276 H2NCHCHNH2 diaminoethylene   
1277 CH6N3+ guanidinium 1A1'D3h
1278 CH6N3+ guanidinium 1A1D3
1279 CH7N3 triaminomethane   
1280 C4H8 cyclobutane 1A1D2d
1281 CH3NHNHCH3 dimethyl hydrazine 1AC2
1282 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1283 P(CH3)3 trimethylphosphine 1A1C3v
1284 N(SiH3)3 trisilylamine   
1285 (CH3)3NH+ protonated trimethyl amine   
1286 C3H7NH3+ n-propylamine, protonated 1A'Cs
1287 Na2O2 disodium dioxide   
1288 K2O2 dipotassium dioxide   
1289 C3O Tricarbon monoxide 1ΣC∞v
1290 ONNO NO dimer 1Agtrans C2H
1291 ONNO NO dimer 1A1cis C2V
1292 S2N2 Disulfur dinitride 1AGD2h
1293 CO3-- carbonate 1A1'D3h
1294 CS3-- Carbonotrithioate   
1295 NO3 Nitrogen trioxide 2B2one short, two long
1296 NO3- nitrate anion 1A1'D3h
1297 NO3+ nitrogen trioxide cation 1A1C2v
1298 NO3+ nitrogen trioxide cation 1A1'D3h
1299 SO3 Sulfur trioxide 1A1'D3h
1300 SO3- Sulfur trioxide anion 2A1pyramidal
1301 SO3- Sulfur trioxide anion 2A2"planar
1302 SO3-- Sulfate dianion   
1303 SO3+ Sulfur trioxide cation 2A2'D3h
1304 SeO3 selenium trioxide 1A1'D3h
1305 S4 Sulfur tetramer   
1306 S4 Sulfur tetramer   
1307 S4 Sulfur tetramer   
1308 TeO3 Tellurium trioxide   
1309 HCO3- bicarbonate anion   
1310 HNO3 Nitric acid 1A'Cs
1311 HSO3 Hydroxysulfonyl radical 2AC1
1312 NH2NO2 nitramide 1A'Cs
1313 C3H2O Propadienal   
1314 C3H2O Propadienal   
1315 C2H2O2 Ethanedial 1AgC2h
1316 H2CO3 Carbonic acid 1A1C2v
1317 H2NO3+ Nitric Acid, Protonated 1A1C2v
1318 H2SO3 Sulfurous acid 1A'Cs
1319 CH3NCO methylisocyante   
1320 HOCH2CN cyanomethanol   
1321 CH3COO- acetate anion 1A'eclipsed
1322 CH3NO2 Methane, nitro- 1A'Cs
1323 NH2COOH Carbamic acid 1A'Cs
1324 NH2COOH Carbamic acid 1AC1
1325 H3BO3 Boric acid 1A'C3h
1326 H3AlO3 Aluminum hydroxide   
1327 H3CO3+ carbonic acid, protonated 1A'C3h
1328 C3H4O allenol 1A'Cs
1329 C3H4O Cyclopropanone 1A1C2v
1330 CH2CHCHO Acrolein 1A'Cs
1331 CH2CHCHO Acrolein   
1332 NH2CONH2 Urea 1AC2
1333 NH2CONH2 Urea 1A'Cs
1334 NH2CONH2 Urea 1A1C2v
1335 C2H4O2 1,3-dioxetane 1AgD2h
1336 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1337 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1338 NH3COOH+ protonated Carbamic acid 1A'Cs
1339 CH3COCH2 Acetonyl radical 2A"Cs
1340 CH2C(OH)NH2 1-amino vinyl alchohol   
1341 CH3C(OH)=NH Ethaninidic acid   
1342 CH3CHNOH Acetaldoxime 1A'CS cis
1343 HCONHCH3 N-methylformamide 1A'CS cis
1344 HCONHCH3 N-methylformamide 1A'CS trans
1345 CH3CSNH2 Ethanethioamide   
1346 CH5N2O+ urea, N-protonated 1A'Cs
1347 H2NCOHNH2+ urea, protonated 1A'Cs
1348 C2H5OO ethylperoxy radical 2A'Cs
1349 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1350 C3H5OH Cyclopropanol 1AC1
1351 C3H6O 2-Propen-1-ol 1AC1
1352 C3H6O Acetone enol 1A'Cs
1353 C3H6O Oxetane 1A1C2v
1354 C3H6O Oxetane 1A'Cs
1355 CH3CH2CHO Propanal 1A'Cs
1356 CH3COCH3 Acetone 1A1C2v
1357 CH3COCH3- acetone anion 2A'Cs
1358 CH3CSCH3 Thioacetone 1A1C2v
1359 CH3OOCH3 dimethylperoxide 1AgC2h
1360 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1361 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1362 C3H7OH 1-Propanol 1A'Cs
1363 C3H7OH 1-Propanol   
1364 CH3OC2H5 Ethane, methoxy- 1A'Cs
1365 Li2F2 Lithium fluoride dimer   
1366 C2F2 difluoroacetylene 1ΣgD∞h
1367 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1368 FNO2 Nitryl fluoride 1A1C2v
1369 FONO Nitrosyl hypofluorite 1A'CS cis
1370 ClONO chlorine nitrite 1A'CS cis
1371 BrONO Bromine nitrite 1A'CS trans
1372 CF2O Carbonic difluoride 1A1C2v
1373 CF2O+ Carbonic difluoride cation   
1374 COFCl Carbonic chloride fluoride 1A'Cs
1375 Cl2CS Thiophosgene 1A1C2v
1376 COBr2 Carbonic dibromide 1A1C2v
1377 BF3 Borane, trifluoro- 1A'D3h
1378 BF3- Borane, trifluoro- anion 2A1D3h
1379 BF3- Borane, trifluoro- anion 2A1C3v
1380 BF3+ boron trifluoride cation 2A2'D3h
1381 BF3+ boron trifluoride cation 2B2C2v
1382 BF3+ boron trifluoride cation   
1383 AlF3 Aluminum trifluoride 1A1'D3h
1384 BClF2 Chlorodifluoroborane   
1385 ScF3 Scandium trifluoride 1A1'D3h
1386 BCl3 Borane, trichloro- 1A1'D3h
1387 BCl3+ Boron Trichloride cation   
1388 GaF3 Gallium trifluoride 1A1'D3h
1389 GaCl3 Gallium trichloride 1A1'D3h
1390 BBr3 Boron tribromide 1A1'D3h
1391 ClO3- chlorate anion 1A1C3v
1392 CF3 Trifluoromethyl radical 2A1C3v
1393 CF3- Trifluoromethyl anion 1A1C3v
1394 CF3+ Trifluoromethyl cation 1A1'D3h
1395 CF2Cl difluorochloromethyl radical   
1396 SiF3 Silicon trifluoride radical 2A1C3v
1397 SiF3+ Silicon trifluoride cation 1A1'D3h
1398 CFCl2 dichlorofluoromethyl radical   
1399 CCl3- Trichloromethyl anion 1A1C3v
1400 CCl3+ Trichloromethyl cation 1A1'D3h
1401 SiCl3 trichlorosilyl radical 2A1C3v
1402 SiCl3+ trichlorosilyl cation 1A1'D3h
1403 CBr3 tribromomethyl radical   
1404 FOOF Perfluoroperoxide 1AC2
1405 ClO2F Chloryl fluoride 1A'Cs
1406 F2SO Thionyl Fluoride 1A'Cs
1407 ClOOCl Dichlorine dioxide 1AC2
1408 FSSF Difluorodisulfane 1AC2
1409 S2F2 Thio-thionyl fluoride 1A'Cs
1410 SOCl2 thionyl chloride 1A'Cs
1411 SSCl2 Thiothionyl chloride   
1412 SeOCl2 selenium oxychloride 1A'Cs
1413 NF3 Nitrogen trifluoride 1A1C3v
1414 NF3- Nitrogen trifluoride anion 2A1C3v
1415 NF3- Nitrogen trifluoride anion 2ACs
1416 NF3+ Nitrogen trifluoride cation 2A1C3v
1417 NCl3 nitrogen trichloride 1A1C3v
1418 AsF3 Arsenic trifluoride 1A1C3v
1419 SbF3 Antimony Trifluoride   
1420 AsCl3 Arsenous trichloride 1A1C3v
1421 SbCl3 Antimony Trichloride   
1422 NBr3 Nitrogen Tribromide 1A1C3v
1423 PBr3 Phosphorus tribromide 1A1C3v
1424 NI3 Nitrogen triiodide   
1425 PI3 Phosphorus triiodide   
1426 SF3 Sulfur trifluoride 2A'Cs
1427 ClF3 Chlorine trifluoride 1A1'D3h
1428 ClF3 Chlorine trifluoride 1A1C2v
1429 IF3 iodone trifluoride   
1430 HClO3 Chloric Acid 1A'Cs
1431 HClO3 Chloric Acid 1AC1
1432 CHF3 Methane, trifluoro- 1A1C3v
1433 CHF2Cl difluorochloromethane 1A'Cs
1434 SiHF3 trifluorosilane   
1435 CHFCl2 fluorodichloromethane 1A'Cs
1436 CDCl3 trichloromethane-d 1A1C3v
1437 CHBrF2 Methane, bromodifluoro- 1A'Cs
1438 CHFClBr fluorochlorobromomethane 1AC1
1439 CHBrCl2 Methane, bromodichloro- 1A'Cs
1440 CHF2I difluoroiodomethane   
1441 CHBr2F dibromofluoromethane   
1442 CHFClI fluorochloroiodomethane   
1443 CHClBr2 Methane, dibromochloro- 1A'Cs
1444 NF3H+ protonated nitrogen trifluoride 1A1C3v
1445 AsF3H+ Arsenic trifluoride, protonated   
1446 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1447 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1448 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1449 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1450 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1451 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1452 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1453 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1454 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1455 C2H4F2 1,2-difluoroethane 1AgC2H anti
1456 C2H4F2 1,2-difluoroethane 1AC2 gauche
1457 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1458 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1459 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1460 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1461 CH2BrCH2Cl 1-bromo-2-chloroethane   
1462 CH2BrCH2Cl 1-bromo-2-chloroethane   
1463 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1464 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1465 CH2CHCH2F Allyl Fluoride   
1466 CH2CHCH2F Allyl Fluoride   
1467 CH3CHCHF trans-1-Fluoro-1-propene   
1468 C3H5Cl 1-Propene, 3-chloro- 1AC1
1469 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1470 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1471 CH2FCH2OH 2-fluoroethanol   
1472 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1473 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1474 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1475 CH2FCH2CH3 1-Fluoropropane   
1476 CH3CHFCH3 2-Fluoropropane 1A'Cs
1477 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1478 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1479 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1480 CH3CH2CH2Br n-propyl bromide 1A'Cs
1481 CH3CHBrCH3 i-propyl bromide 1A'Cs
1482 B5H9 pentaborane9   
1483 C5H4 pentatetraene   
1484 C5H5 cyclopentadienyl radical 2B1C2v
1485 C5H5- cylopentadienyl anion 1A1'D5h
1486 C5H6 Propellane 1A1D3h
1487 C5H7 cyclopentenyl radical 2A2C2v
1488 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1489 C5H8 1-pentyne 1A'Cs
1490 C5H8 Bicyclo[1.1.1]pentane   
1491 C5H8 Ethenylcyclopropane 1A'Cs
1492 C5H10 Cyclopentane 1AC1
1493 CH2CHCH2CH2CH3 1-pentene 1AC1
1494 CH2CHCH2CH2CH3 1-pentene 1AC1
1495 Si(CH3)4 tetramethylsilane 1A1Td
1496 N2O3 Dinitrogen trioxide 1A'Cs
1497 C3H2N2 Malononitrile 1A1Cs
1498 CH2N4 1H-Tetrazole 1A'Cs
1499 C3H3N2 imidazolyl radical 2B1C2v
1500 C3H3N2- imidizolyl anion 1A1C2v
1501 C4H4N pyrrolide radical 2A2C2v
1502 C4H4N- pyrrolide anion 1A1C2v
1503 C3H4N2 1H-Imidazole 1A'Cs
1504 C3H4N2 2H-Imidazole 1A1C2v
1505 C3H4N2 4H-Imidazole 1A'Cs
1506 C4H5N Pyrrole 1A1C2v
1507 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1508 C4H6N+ pyrrole, beta-protonated 1A'Cs
1509 C4H6N+ pyrrole, protonated 1A1C2v
1510 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1511 CH3CH2CH2CN Butanenitrile 1A'Cs
1512 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1513 NH(C2H5)2 diethylamine 1A'Cs
1514 NC4H12+ tetramethyl ammonium cation 1A1Td
1515 C3O2 Carbon suboxide 1ΣGD∞h
1516 C3O2+ Carbon suboxide cation 2ΠUD∞h
1517 B2O3 diboron trioxide   
1518 B2O3 diboron trioxide   
1519 MgCO3 Magnesium Carbonate 1A1C2v
1520 BeCO3 Beryllium Carbonate 1A1C2v
1521 CaCO3 Calcium Carbonate 1A1C2v
1522 ONONO Nitrosyl nitrite 1A1C2v
1523 PO4--- phosphate 1A1Td
1524 SO4-- sulfate 1A1Td
1525 HOONO2 peroxy nitric acid 1AC1
1526 HSO4- bisulfate anion 1A'Cs
1527 C3H2O2 Propiolic acid 1A'Cs
1528 CHOCOOH oxo acetic acid 1A'Cs
1529 CHOOCHO diformyl ether   
1530 H2SeO4 Selenic acid 1AC2
1531 C3H3NO Isoxazole 1A'Cs
1532 C3H3NO Oxazole 1A'Cs
1533 C3H3NS Thiazole   
1534 H3PO4 Phosphoric Acid 1AC3
1535 C4H4O Furan 1A1C2
1536 CH3COCCH 3-butyn-2-one 1A'Cs
1537 C4H4Se selenophene   
1538 C3H4O2 Methyl glyoxal 1A'Cs
1539 C3H4O2 propanedial 1AC1
1540 C3H4O2 propenalol 1A'Cs
1541 HOCHCCHOH allenediol 1AC2
1542 C2H4O3 1,2,3-trioxolane 1A'Cs
1543 C2H4O3 trioxolane124 1AC2
1544 HOCH2COOH Hydroxyacetic acid 1ACs
1545 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1546 CH3OCH2CN Methoxyacetonitrile 1AC1
1547 CH3SO2NH2 methanesulfonamide 1A'Cs
1548 C4H6O cis-2-butenal 1ACs
1549 C4H6O Furan, 2,5-dihydro- 1A1Cs
1550 CH2CHOCHCH2 Vinyl ether 1AC1
1551 CH2CHSCHCH2 Divinyl sulfide   
1552 CH3CH2COOH Propanoic Acid 1A'Cs
1553 HCOOC2H5 Ethyl formate 1A'Cs
1554 C2H6O2S Dimethyl sulfone 1A1C2v
1555 CH3SSSCH3 dimethyl trisulfide 1AC2
1556 C3H7NO dimethylformamide 1A'Cs
1557 C3H7NO dimethylformamide 1AC1
1558 C4H8S Thiophene, tetrahydro- 1AC1
1559 C3H8O2 1,3-Propanediol 1A1C1
1560 C4H10O 1-Butanol 1A'Cs
1561 C4H10O 1-Propanol, 2-methyl- 1AC1
1562 C4H10O Ethoxy ethane 1A1C2v
1563 C4H10O Methyl propyl ether 1AC1
1564 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1565 C4H9SH 1-Butanethiol   
1566 ClONO2 Chlorine nitrate 1A'Cs
1567 BrONO2 Bromine nitrate 1A'Cs
1568 TiCl4 Titanium tetrachloride 1A1Td
1569 ClO4- perchlorate anion 1A1Td
1570 BF4- tetrafluoroboron anion 1A1Td
1571 SO2F2 Sulfuryl fluoride 1A1C2v
1572 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1573 CF2Cl2 difluorodichloromethane 1A1C2v
1574 TiF4 Titanium tetrafluoride 1A1Td
1575 CF3Br Bromotrifluoromethane 1A1C3v
1576 GeF4 Germanium tetrafluoride 1A1Td
1577 CCl4 Carbon tetrachloride 1A1Td
1578 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1579 CBrCl2F bromodichlorofluoromethane   
1580 CBrCl3 Methane, bromotrichloro- 1A1C3v
1581 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1582 GeCl4 Germanium Tetrachloride 1A1Td
1583 CBr2ClF dibromochlorofluoromethane   
1584 CBr2Cl2 dibromodichloromethane 1A1C2v
1585 CCl3I trichloroiodomethane   
1586 CFBr3 fluorotribromomethane 1A1C3v
1587 CFClBrI fluorochlorobromoiodomethane   
1588 CBr3Cl tribromochloromethane 1A1C3v
1589 CF2I2 difluorodiiodomethane   
1590 CBr4 Carbon tetrabromide 1A1Td
1591 CCl2I2 dichlorodiiodomethane   
1592 SiBr4 Silicon tetrabromide 1A1Td
1593 GeBr4 Germanium tetrabromide   
1594 CI4 tetraiodomethane   
1595 SiI4 silicon tetraiodide   
1596 ClOF3 Chlorine trifluoride oxide 1A'Cs
1597 SF4 Sulfur tetrafluoride 1A1C2v
1598 SeF4 Selenium tetrafluoride   
1599 SCl4 Sulfur tetrachloride   
1600 C2HF3 Trifluoroethylene 1A'Cs
1601 C2HF3+ Trifluoroethylene cation 2A"Cs
1602 HClO4 perchloric acid 1ACs
1603 CF3OH trifluoromethanol 1A'Cs
1604 CH2ClCCCl 1,3-dichloropropyne   
1605 CHCl2CCH 3,3-dichloropropyne   
1606 CHCl2CHO dichloroacetaldehyde 1AC1
1607 CHCl2CHO dichloroacetaldehyde   
1608 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1609 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1610 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1611 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1612 SiCl3CH3 methyltrichlorosilane 1A1C3v
1613 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1614 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1615 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1616 CH2FCH2CH2F 1,3-difluoropropane   
1617 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1618 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1619 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1620 XeF4 Xenon tetrafluoride   
1621 C2H2N2O Furazan   
1622 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1623 NH3BF3 Amminetrifluoroboron 1A1C3v
1624 C6H2 hexatriyne 1ΣgD∞h
1625 C6H4 Benzyne 1A1C2v
1626 C6H5- phenyl anion 1A1C2v
1627 C6H6 Prismane   
1628 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1629 C6H6 Benzene 1A1gD6h
1630 C6H6 Benzvalene 1A1C2v
1631 C6H6 Dewar Benzene   
1632 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1633 C6H6 Trimethylenecycopropane 1A'D3h
1634 C6H7+ benzene, protonated 1A1C2v
1635 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1636 C6H10 1,5-Hexadiene 1AgC2
1637 C6H10 3-Hexyne 1A1C2v
1638 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1639 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1640 C6H12 (E)-2-Hexene 1AC1
1641 C6H12 (E)-hex-3-ene 1AGCi
1642 C6H12 (Z)-hex-2-ene 1AC1
1643 C6H12 (Z)-hex-3-ene 1AC2
1644 C6H12 2,3-dimethylbut-1-ene 1A'C2
1645 C6H12 Cyclohexane 1Atwist boat
1646 C6H12 hex-1-ene 1A'Cs
1647 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1648 C4H2N2 Fumaronitrile 1AgC2h
1649 C2H2N4 sym-tetrazine 1AgD2h
1650 B3N3H6 borazine 1A1'D3h
1651 C6H6 Fulvene 1A1C2v
1652 C5H6N+ Pyridinium 1A1C2v
1653 C5H7N Cyclobutanecarbonitrile 1A'Cs
1654 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1655 C5H11N Piperidine 1A'NH axial
1656 Na2CO3 Sodium Carbonate 1A1C2v
1657 C2O4-- oxalate anion 1AgD2h
1658 C2O4-- oxalate anion 1A1D2d
1659 MgSO4 Magnesium Sulfate 1A1C2v
1660 C3H2O3 vinylene carbonate   
1661 C2H2O4 Oxalic Acid 1AgC2h
1662 C2H3NO3 Oxamic acid 1A'H in
1663 C2H4N2S2 Ethanedithioamide 1AGC2h
1664 C2H4CO3 Ethylene carbonate 1A1C2v
1665 C2H4CO3 Ethylene carbonate 1AC2
1666 C2H4O4 Formic acid dimer 1AGC2h
1667 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1668 C5H6O 2H-Pyran   
1669 C5H6O 2-methylfuran 1A'Cs
1670 C5H6O 3-Methylfuran 1A'Cs
1671 C5H6O Pentadienal   
1672 C4H6O2 γ–Butyrolactone 1AC1
1673 C4H6O2 2,3-Butanedione 1AgC2h
1674 C4H6O2 Crotonic Acid 1A'Cs
1675 C4H6OS Vinyl sulfoxide   
1676 C3H6O3 1,3,5-Trioxane 1A1C1
1677 C3H6S3 1,3,5-Trithiane 1A1C3v
1678 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1679 C4H7NO Ethoxyacetonitrile 1A'Cs
1680 C3H7ONO Propyl nitrite 1A'Cs
1681 C3H7ONO Propyl nitrite 1AC1
1682 C5H8O Cyclopentanone 1AC2
1683 C5H8O Methyl cyclopropyl ketone 1A'Cs
1684 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1685 C4H8O2 1,3-Dioxane 1A'Cs
1686 C4H8O2 Ethyl acetate 1A'Cs
1687 C5H10O 2-methylbutyraldehyde 1AC1
1688 C5H10O 3-Pentanone 1A1C2v
1689 C5H10O Pentanal 1A'C1
1690 C4F2 difluorobutadiyne   
1691 ClCOClCO Oxalyl chloride 1AGC2h
1692 B2Cl4 Diboron tetrachloride 1A1D2
1693 C2ClF3 Ethene, chlorotrifluoro-   
1694 CF2CCl2 difluorodichloroethylene 1A1C2v
1695 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1696 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1697 C2Br4 tetrabromoethene   
1698 CF3OF Trifluoromethylhypofluorite 1A'Cs
1699 SiF5- silicon pentafluoride anion   
1700 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1701 PF5 Phosphorus pentafluoride 1A1'D3h
1702 AsF5 Arsenic pentafluoride 1A1'D3h
1703 SF5 Sulfur pentafluoride 2A1C4v
1704 SF5+ pentafluoro sulfur cation 1A1'D3h
1705 ClF5 chlorinepentafluoride 1A1C4v
1706 ClF5 chlorinepentafluoride 1A1'D3h
1707 IF5 pentafluoroiodine   
1708 CF3CHO trifluoroacetaldehyde 1A'Cs
1709 CCl3CHO trichloroacetaldehyde 1A'Cs
1710 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1711 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1712 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1713 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1714 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1715 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1716 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1717 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1718 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1719 CF3COOH trifluoroacetic acid 1A'Cs
1720 C4H3ClO Furan, 2-chloro 1A'Cs
1721 C4H3ClO Furan,3-chloro 1A'Cs
1722 C4H8O2 Butanoic acid 1AC1
1723 C6H5CH2 benzyl radical 2B1Cs
1724 C7H7 cycloheptatrienyl radical 2A2C2v
1725 C7H7+ cycloheptatrienyl cation 1A1'D7h
1726 C7H8 Norbornadiene 1A1C2v
1727 C7H12 Norbornane 1A1C2v
1728 C7H14 cycloheptane 1AC2
1729 C7H16 2-methylhexane 1AC1
1730 CH(CN)3 tricyanomethane   
1731 HN=C=C(CN)2 Dicyanoketenimine   
1732 C6H13N 2-Methylpiperidine 1AC1
1733 C6H13N cyclohexanamine 1AC1
1734 C6H15N triethylamine 1AC3
1735 C4H2O3 Maleic Anhydride 1A1C2v
1736 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1737 C5H4O2 furfural 1A'OCCO cis
1738 C5H4O2 furfural 1A'OCCO trans
1739 C6H6O 2,5-Cyclohexadienone 1A1C2v
1740 HO2CCHNH2CH2OH Serine 1AC1
1741 C5H8O2 Acetylacetone 1AC2
1742 C7H10 Norbornene   
1743 C6H12O Oxepane   
1744 C3H7OC3H7 di-n-propyl ether 1A1C2v
1745 C3H7OC3H7 di-n-propyl ether 1AC2
1746 F2CCCF2 tetrafluoroallene   
1747 CF3COO- trifluoro acetate anion 1A'Cs
1748 CF3COF trifluoroacetyl fluoride 1A'Cs
1749 PF6 Hexafluorophosphate neutral 2B2C2v
1750 PF6- Hexafluorophosphate ion 1A1GOh
1751 SF6 Sulfur Hexafluoride 1A1GOh
1752 SeF6 Selenium hexafluoride 1A1GOh
1753 SF5Cl sulfur chloropentafluoride 1A1C4v
1754 CF3CHF2 pentafluoroethane 1A'Cs
1755 C6H5Br bromobenzene 1A1C2v
1756 C8H6 Calicene 1A1C2v
1757 C6H5CCH phenylacetylene 1A1C2v
1758 C8H6 benzocyclobutadiene 1A1C2v
1759 C8H6 Pentalene 1AgC2h
1760 C8H8 cubane 1A1GOh
1761 C6H5CH2CH3 Ethylbenzene 1A'Cs
1762 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1763 C8H14 Bicyclo[2.2.2]octane 1A1D3
1764 C8H16 cyclooctane 1A1D4d
1765 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1766 C6H5CN phenyl cyanide 1A1C2v
1767 C6H12N2 Triethylenediamine 1A1'D3h
1768 C6H12N2 Triethylenediamine 1A1D3
1769 S4N4 Tetrasulfur tetranitride   
1770 C6H4O2 parabenzoquinone 1AgD2h
1771 C6H5CHO benzaldehyde 1A'Cs
1772 C6H5OCH3 Anisole 1A'Cs
1773 C5H9NO2 Proline 1AC1
1774 C6H12O2 Methyl pivalate 1AC1
1775 C6H12O2 Hexanoic acid 1A1Cs
1776 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1777 C4F4 tetrafluorcyclobutadiene 1AGC2h
1778 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1779 CF3CF2Cl pentafluorochloroethane 1A'Cs
1780 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1781 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1782 C2Cl6 hexachloroethane 1A1gD3d
1783 C6H4F2 orthodifluorobenzene 1A1C2v
1784 C6H4F2 1,4-difluorobenzene 1AgD2h
1785 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1786 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1787 C6H4Cl2 1,4-dichlorobenzene   
1788 C6H5NO nitrosobenzene 1A'Cs
1789 C9H8 Indene 1A'Cs
1790 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1791 C9H12 n-propyl benzene 1A'Cs
1792 C9H20 Nonane 1A1C2v
1793 C(CN)4 tetracyanomethane 1A1Td
1794 C5H4N4 purine 1ACs
1795 C8H7N Indole 1A'Cs
1796 C3H3N3O3 cyanuric acid 1A1'D3h
1797 C6H5COOH benzoic acid 1A'Cs
1798 CH3COC6H5 acetophenone 1AC1
1799 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1800 C3F6 hexafluoropropene   
1801 C6H3F3 Benzene trifluoride 123 1A1C2v
1802 C8H18O 1-Octanol   
1803 C10H8 Azulene 1A1C2v
1804 C10H8 naphthalene 1AgD2h
1805 C10H10 bullvalene   
1806 C10H16 adamantane 1A1Td
1807 C6N4 Tetracyanoethylene 1AGD2h
1808 C10H22 Decane 1AGC2h
1809 C4F6 perfluorobutadiene 1AgC2h
1810 C4F6 perfluorobutadiene 1AC2
1811 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1812 C3F8 perfluoropropane 1A1C2v
1813 B12H12-- Dodecahydrododecaborate(2-)   
1814 C12H8 biphenylene 1AgD2h
1815 C12H10 biphenyl 1AD2
1816 C12H10 Heptalene 1AC2
1817 C6H12O6 Inositol 1A1GD3d
1818 C6F6 hexafluorobenzene 1A1GD6h
1819 S2F10 disulphur decafluoride   
1820 C13H10 Fluorene   
1821 C14H10 Anthracene 1AgD2h
1822 C14H14 Bibenzyl 1AC2
1823 C12H10N2 azobenzene 1AGC2h
1824 C6H5COC6H5 benzophenone 1AC2
1825 C16H10 Pyrene 1AgD2h
1826 C19H16 Triphenylmethane 1AC3
1827 C24H12 Coronene 1A1GD6h
1828 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 H+ Hydrogen atom cation h+  
4 D2 Deuterium diatomic d2  
5 HD Deuterium hydride hd  
6 He- Helium atom anion he-  
7 HeH Helium hydride heh  
8 Cu- Copper atom anion cu-  
9 Zn Zinc atom zn  
10 Zn- Zinc atom anion zn-  
11 Zn+ Zinc atom cation zn+  
12 ZnH2 Zinc hydride znh2  
13 AlH aluminum monohydride alh  
14 Ti- Titanium atom anion ti-  
15 Ti+ Titanium atom cation ti+  
16 SiH4+ Silane cation sih4+  
17 NH Imidogen nh  
18 ND3 Ammonia-d3 nd3  
19 Cr Chromium atom cr  
20 D2O Deuterium oxide d2o  
21 D2S Hydrogen sulfide-d2 d2s  
22 Mn Manganese atom mn  
23 I Iodine atom iodine  
24 DCl Hydrochloric acid-d dcl  
25 HI Hydrogen iodide hi  
26 HI+ Hydrogen iodide cation hi+  
27 H2I+ Iodonium h2i+  
28 Ne- Neon atom anion ne-  
29 Ar- Argon atom anion ar-  
30 Fe Iron atom fe  
31 Co Cobalt atom cobalt  
32 Ni Nickel atom ni  
33 Cu2 Copper diatomic cu2  
34 Al2 Aluminum diatomic al2  
35 Ga2 Gallium diatomic ga2  
36 Si2 Silicon diatomic si2  
37 CuCH3 monomethyl copper cuch3  
38 ZnCH3 Zinc monomethyl znch3  
39 CH3SiH3 methyl silane ch3sih3  
40 CP Carbon monophosphide cp  
41 SiN Silicon nitride sin  
42 TiN Titanium mononitride tin  
43 SbN Antimony nitride sbn  
44 HNC hydrogen isocyanide hnc  
45 HCP Phosphaethyne hcp  
46 HPO Hydrogen phosphorus oxide hpo  
47 P2H4 Diphosphine p2h4  
48 CH3PH2 Methyl phosphine ch3ph2  
49 LiO- lithium oxide anion lio-  
50 NaO+ sodium oxide cation nao+  
51 CuO Copper Monoxide cuo  
52 BeS beryllium sulfide bes  
53 MgO magnesium oxide mgo  
54 MgS magnesium sulfide mgs  
55 ZnS Zinc sulfide zns  
56 CS carbon monosulfide cs  
57 CSe- Carbon monoselenide anion cse-  
58 CSe+ Carbon monoselenide cation cse+  
59 NaOH sodium hydroxide naoh  
60 H2ONH3 Water Ammonia Dimer h2onh3  
61 KF Potassium Fluoride kf  
62 KCl Potassium Chloride kcl  
63 CuF Copper monofluoride cuf  
64 CuCl Copper monochloride cucl  
65 KBr Potassium Bromide kbr  
66 KI Potassium Iodide ki  
67 ZnF- Zinc monofluoride anion znf-  
68 ZnF+ Zinc monofluoride cation znf+  
69 BCl boron monochloride bcl  
70 NF nitrogen fluoride nf  
71 PF phosphorus monofluoride pf  
72 PCl phosphorus chloride pcl  
73 SbF Antimony monofluoride sbf  
74 SbCl Antimony monochloride sbcl  
75 ClF- clorine monofluoride anion clf-  
76 ICl Iodine monochloride icl  
77 IBr Iodine monobromide ibr  
78 I2 Iodine diatomic i2  
79 DOCl Hypochlorous acid-d docl  
80 FHF Hydrogen difluoride fhf  
81 H2F2 Hydrogen fluoride dimer h2f2  
82 CH3I methyl iodide ch3i  
83 Zn(CH3)2 dimethyl zinc dmz  
84 CuCN Copper cyanide cucn  
85 HCNN diazomethyl radical hcnn  
86 C2H5N Aziridine c2h5n  
87 NH2BHNH2 diaminoborane nh2bhnh2  
88 CH3NHCH3 Dimethylamine ch3nhch3  
89 NH2CH2NH3+ diaminoethane, protonated pdam  
90 SiO2 silicon dioxide sio2  
91 CS2H+ Carbon disulfide, protonated cs2h+  
92 HNCO Isocyanic acid hnco  
93 HNNO nitrosoazane hnno  
94 HNO2 Nitrous acid hno2  
95 CH3CO- Acetyl anion ch3co-  
96 NH3CHO+ Formamide, N-Protonated nh3cho+  
97 CH3OOH Methyl peroxide ch3ooh  
98 H2OH2CO water formaldehyde dimer h2oh2co  
99 CH3OHH2O methanol water dimer ch3ohh2o  
100 H2OCH3OH water methanol dimer h2och3oh  
101 ClCN chlorocyanogen clcn  
102 MgCl2 Magnesium dichloride mgcl2  
103 ZnCl2 Zinc dichloride zncl2  
104 CCl2 dichloromethylene ccl2  
105 SiCl2 Dichlorosilylene sicl2  
106 ClS2 Sulfur chloride cls2  
107 F2O Difluorine monoxide f2o  
108 Cl2O Dichlorine monoxide cl2o  
109 BHF2 Difluoroborane bhf2  
110 BHCl2 Borane, dichloro- bhcl2  
111 CH2CHF+ fluoroethene cation ch2chf+  
112 C2H3Cl Ethene, chloro- ch2chcl  
113 CH3CH2Cl Ethyl chloride c2h5cl  
114 CH3SiFH2 fluoromethylsilane ch3sifh2  
115 C2H3CCH 1-Buten-3-yne c2h3cch  
116 H2CCCCH2 Butatriene h2cccch2  
117 C4H6 Cyclobutene c822355  
118 C4H6 Methylenecyclopropane c6142730  
119 CH2CCHCH3 1,2-Butadiene butad12  
120 CH3CCCH3 2-Butyne c503173  
121 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
122 CH3CHCHCH3 2-Butene, (E)- bute2e  
123 CH3CHCHCH3 2-Butene, (Z)- bute2z  
124 B(CH3)3 trimethylborane bme3  
125 CH2CH(CH3)2 Isobutyl radical isobutyl  
126 SiH(CH3)3 trimethylsilane trimsi  
127 P4 Phosphorus tetramer p4  
128 C3H3N acrylonitrile ch2chcn  
129 C3H7N Cyclopropylamine cpram  
130 C3H7N Azetidine azet  
131 C2H8N2 Ethylenediamine ethdiam  
132 CH3CH(NH2)CH3 2-Propanamine pram2  
133 N(CH3)3 Trimethylamine trimeam  
134 As(CH3)3 trimethyl arsine tmas  
135 Li2O2 dilithium dioxide li2o2  
136 B2O2 Diboron dioxide b2o2  
137 C2H2CO cyclopropenone c2h2co  
138 HCCCHO 2-propynal hcccho  
139 C2H2O2+ Ethanedial cation c2h2o2+  
140 H2CS3 thiocarbonic acid h2cs3  
141 C2H3NO Nitrosoethylene c2h3no  
142 CH3ONO Methyl nitrite ch3ono  
143 C3H4O 2-Propyn-1-ol c107197  
144 C3H4O Methylketene c6004440  
145 NH2CSNH2 Thiourea thiourea  
146 CH3COOH Acetic acid ch3cooh  
147 CH3OCHO methyl formate ch3ocho  
148 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
149 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
150 HCOOHH2O Formic acid water dimer hcoohh2o  
151 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
152 CH3CONH2 Acetamide acetamide  
153 C3H6O Propylene oxide prox  
154 C3H6S Thietane thietane  
155 C3H6S Thiirane, methyl- methiirane  
156 C2H6O2 1,2-Ethanediol ethdiol  
157 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
158 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
159 CH3COHCH3+ acetone, protonated acetoneh+  
160 CH3CHOHCH3 Isopropyl alcohol isoproh  
161 C3H7SH 1-Propanethiol prsh  
162 CH3CHSHCH3 2-Propanethiol isoprsh  
163 CH3SCH2CH3 Ethane, (methylthio)- etsme  
164 H2OCH3OCH3 water dimethylether dimer h2och3och3  
165 Na2F2 Sodium Fluoride Dimer na2f2  
166 Na2Cl2 Disodium dichloride na2cl2  
167 C2Cl2 dichloroacetylene c2cl2  
168 ClNO2 Nitryl chloride clno2  
169 N2F2 (Z)-Difluorodiazene n2f2_z  
170 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
171 CCl2O Phosgene cl2co  
172 AlF2Cl Aluminum chloride difluoride alclf2  
173 AlFCl2 Aluminum dichloride fluoride alcl2f  
174 AlCl3 Aluminum trichloride alcl3  
175 AlBr3 Aluminum Bromide albr3  
176 ClO3 Chlorine trioxide clo3  
177 BrO3- Bromate anion bro3-  
178 CCl3 Trichloromethyl radical ccl3  
179 PF3 Phosphorus trifluoride pf3  
180 PCl3 Phosphorus trichloride pcl3  
181 AsBr3 Arsenic tribromide asbr3  
182 ClSSCl Disulfur dichloride s2cl2  
183 BrF3 Bromine trifluoride brf3  
184 SiHCl3 Trichlorosilane sihcl3  
185 CHCl2I dichloroiodomethane chcl2i  
186 CHBr3 bromoform chbr3  
187 CHI3 Iodoform chi3  
188 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
189 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
190 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
191 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
192 C2H2Br2 1,1-dibromoethene c2h2br2  
193 CH2FCHO Fluoroacetaldehyde ch2fcho  
194 CH3COF Acetyl fluoride ch3cof  
195 CH3COCl Acetyl Chloride ch3cocl  
196 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
197 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
198 CH2CFCH3 2-fluoropropene 2fpro  
199 C3H9O+ trimethyl oxonium cation c3h9o+  
200 C5H6 1,3-Cyclopentadiene c542927  
201 C5H6 1-Buten-3-yne, 2-methyl- c78808  
202 C5H6 3-Penten-1-yne, (E)- c2004695  
203 C5H6 3-Penten-1-yne, (Z)- c1574409  
204 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
205 C5H6 Cyclopropylacetylene c6746947  
206 C5H8 1,2-Butadiene, 3-methyl- c598254  
207 C5H8 1,2-Pentadiene c591957  
208 C5H8 1,3-Butadiene, 2-methyl- c78795  
209 C5H8 1,3-Pentadiene, (E)- c2004708  
210 C5H8 1,4-Pentadiene c591935  
211 C5H8 2,3-Pentadiene c591968  
212 C5H8 Cyclobutane, methylene- c1120565  
213 C5H8 Cyclopentene c142290  
214 CH3CCCH2CH3 2-Pentyne 2pentyne  
215 C5H10 1-Butene, 2-methyl- c563462  
216 C5H10 2-Butene, 2-methyl- c513359  
217 C5H10 2-Pentene, (E)- c646048  
218 C5H10 2-Pentene, (Z)- c627203  
219 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
220 C5H12 Butane, 2-methyl- buta2  
221 C5H12 Pentane pentane  
222 C5H12 Propane, 2,2-dimethyl- neopentane  
223 C2H3N3 1H-1,2,4-Triazole c288880  
224 C3H4N2 1H-Pyrazole 1hpyraz  
225 C4H5N (E)-2-Butenenitrile c627269  
226 C4H5N (Z)-2-Butenenitrile c1190767  
227 C4H5N 2H-pyrrole pyrrole2  
228 C4H5N 3H-pyrrole pyrrole3  
229 C4H5N Cyclopropanecarbonitrile c5500210  
230 CH2CHCH2CN Allylcyanide ch2chch2cn  
231 C3H6N2 3-Aminopropionitrile c151188  
232 C5H8 Bicyclo[2.1.0]pentane c185944  
233 C5H8 Spiropentane c157404  
234 C4H9N Cyclobutylamine cbam  
235 C4H9N Pyrrolidine pyrrolidine  
236 C3H10N2 1,2-Diaminopropane diampr12  
237 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
238 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
239 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
240 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
241 H2SO4 Sulfuric acid h2so4  
242 CH3NO3 Methyl nitrate ch3no3  
243 C4H4O+ Furan cation furan+  
244 C4H4S Thiophene furans  
245 C3H4O2 β–Propiolactone beta  
246 C3H4O2 2-Propenoic acid propenoic2  
247 CH2CHCONH2 Acrylamide c79061  
248 CH5N3S Hydrazinecarbothioamide c79196  
249 H2NCH2COOH Glycine glycine  
250 C4H6O Cyclobutanone cbutone  
251 C4H6O Furan, 2,3-dihydro- furan23h  
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 CH3COOCH3 methyl acetate aame  
258 C3H7NO Propanamide propanam  
259 C2H3OC2H5 Ethene, ethoxy- c109922  
260 C4H8O Cyclobutanol c2919235  
261 C4H8O Furan, tetrahydro- thf  
262 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
263 CH3COCH2CH3 2-Butanone buta2one  
264 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
265 CHOCH2CH2CH3 Butanal butanal  
266 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
267 C3H8O2 Methane, dimethoxy- c109875  
268 C3H8O2 Propylene glycol c57556  
269 C3H8S2 1,3-Propanedithiol c109808  
270 C4H10O 2-Butanol, (.+/-.)- butanol2  
271 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
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 SiF4 Silicon tetrafluoride sif4  
286 CFCl3 Trichloromonofluoromethane cfcl3  
287 CCl4+ Carbon tetrachloride cation ccl4+  
288 SiCl4 Silane, tetrachloro- sicl4  
289 CF3I trifluoroiodomethane cf3i  
290 CBr3I tribromoiododmethane cbr3i  
291 CHClCCl2 Trichloroethylene chclccl2  
292 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
293 HSO3F Fluorosulfonic acid hso3f  
294 CHClCCHCl 1,3-dichloroallene chclcchcl  
295 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
296 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
297 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
298 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
299 NH3BCl3 Amminetrichloroboron nh3bcl3  
300 C3H5ClO Oxirane, (chloromethyl)- c106898  
301 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
302 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
303 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
304 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
305 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
306 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
307 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
308 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
309 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
310 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
311 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
312 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
313 C4H9F 1-fluorobutane butaf1  
314 CH3CHFCH2CH3 2-fluorobutane butaf2  
315 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
316 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
317 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
318 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
319 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
320 C6H6 2,4-Hexadiyne hexadiyne  
321 C6H6 3,4-Dimethylenecyclobutene cb34m  
322 C6H6+ Benzene cation c6h6+  
323 C6H8 (E)-hexa-1,3,5-triene c821078  
324 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
325 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
326 C6H8 1,3-Cyclohexadiene cyhexadiene13  
327 C6H8 1,4-Cyclohexadiene cyhexadiene14  
328 C6H8 3-Methylenecyclopentene c930267  
329 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
330 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
331 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
332 C6H10 1,3-Hexadiene, (E)- hexdi13e  
333 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
334 C6H10 1,4-Hexadiene, (E)- hexdi14t  
335 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
336 C6H10 1-Butyne, 3,3-dimethyl- c917920  
337 C6H10 1-Hexyne hexyne1  
338 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
339 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
340 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
341 C6H10 2-Hexyne c764352  
342 C6H10 cyclohexene cyclohexene  
343 C6H10 Cyclopentene, 1-methyl- c693890  
344 C6H10 Cyclopentene, 3-methyl- c1120623  
345 C6H10 Cyclopentene, 4-methyl- c1759815  
346 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
347 C6H12 (E)-3-methylpent-2-ene c616126  
348 C6H12 (Z)-3-methylpent-2-ene c922623  
349 C6H12 2,3-dimethyl-but-2-ene tmeet  
350 C6H12 3-methylenepentane c760214  
351 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
352 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
353 C6H12 Cyclopentane, methyl- c96377  
354 C6H12 Ethylcyclobutane c4806615  
355 C6H14 Butane, 2,2-dimethyl- buta22  
356 C6H14 Butane, 2,3-dimethyl- buta23  
357 C6H14 Hexane hexane  
358 C6H14 Pentane, 2-methyl- penta2  
359 C6H14 Pentane, 3-methyl- penta3  
360 C4N2 2-Butynedinitrile c4n2  
361 C3H3N3 1,3,5-Triazine triazine135  
362 CH3N5 5-Aminotetrazole c4418615  
363 C4H4N2 1,3-Diazine diazine13  
364 C4H4N2 Pyrazine pyrazine  
365 C4H4N2 Pyridazine pyridazine  
366 C4H4N2 Succinonitrile c110612  
367 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
368 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
369 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
370 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
371 C5H5N E-2,4-pentadienenitrile bdcn  
372 C5H5N Pyridine pyridine  
373 C4H6N2 1H-Imidazole, 2-methyl- c693981  
374 C5H7N (E)-2-Pentenenitrile c26294984  
375 C5H7N (E)-3-Pentenenitrile c16529661  
376 C5H7N (Z)-2-Pentenenitrile c25899507  
377 C5H7N 1H-Pyrrole, 1-methyl- c96548  
378 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
379 C5H9N Butanenitrile, 2-methyl- c18936179  
380 C5H9N Pentanenitrile c110598  
381 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
382 C5H11N Cyclopentanamine cypentam  
383 C4H12N2 1,2-Butanediamine c4426486  
384 C4H12N2 2-Methyl-1,2-propanediamine c811938  
385 Li2CO3 Lithium Carbonate li2co3  
386 N2O4 Dinitrogen tetroxide n2o4  
387 C4H4O2 2(5H)-Furanone furanone  
388 C4H4O2 2-Oxetanone, 4-methylene- c674828  
389 C2H4N2O2 Oxalamide oxalamide  
390 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
391 C3H4S3 1,3-Dithiolane-2-thione c822388  
392 C4H5NO 3-Methylisoxazole isox3m  
393 C4H5NO Isoxazole, 5-methyl- c5765446  
394 C4H5NS 4-Methylthiazole c693958  
395 C5H6S Thiophene, 2-methyl- c554143  
396 C5H6S Thiophene, 3-methyl- c616444  
397 C4H6O2 2-Propenoic acid, methyl ester c96333  
398 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
399 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
400 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
401 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
402 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
403 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
404 CH6N4S Carbonothioic dihydrazide thiacarb  
405 C2H6N2O2 (E)-Azodioxymethane c37765154  
406 C2H6N2O2 Dimethylnitroamine c4164287  
407 C2H6O3S Sulfurous acid, dimethyl ester c616422  
408 C4H7NO 2-Pyrrolidinone c616455  
409 C4H7NO Methacrylamide c79390  
410 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
411 HCONH2CN2H4 formamide aminomethanimine dimer d13  
412 CH3CH(CH3)ONO Isopropyl nitrite c541424  
413 CH3CH(NH2)COOH Alanine alanine  
414 CH3NHCH2COOH Sarcosine sarcosine  
415 NH2CH2CH2COOH β–alanine betaalanine  
416 NH2COOC2H5 Urethane urethane  
417 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
418 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
419 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
420 NH2CONHC2H5 Urea, ethyl- c625525  
421 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
422 C4H8O2 1,4-Dioxane dioxan14  
423 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
424 C4H8OS s-Ethyl thioacetate c625605  
425 C3H8O3 1,2,3-Propanetriol glycerin  
426 C3H8O2S (Methylsulfonyl)ethane c594434  
427 C4H9NO Butanamide c541355  
428 C4H9NO Propanamide, 2-methyl- c563837  
429 C5H10O 2-Butanone, 3-methyl- c563804  
430 C5H10O 2H-Pyran, tetrahydro- c142687  
431 C5H10O 2-Pentanone mpk  
432 C5H10O Cyclopentanol c96413  
433 C5H10O Oxetane, 3,3-dimethyl- c6921353  
434 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
435 C5H10S 3-Ethylthio-1-propene c5296628  
436 C5H10S Cyclopentanethiol c1679078  
437 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
438 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
439 C4H10O2 1,1-Dimethoxyethane c534156  
440 C4H10O2 1,3-Butanediol budiol13  
441 C4H10O2 1,4-Butanediol budiol14  
442 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
443 C4H10OS Diethyl sulfoxide c70291  
444 C4H10S2 1,4-Butanedithiol budisl14  
445 C4H11NO Diethylhydroxylamine c3710847  
446 C5H12O 1-Butanol, 2-methyl- c137326  
447 C5H12O 1-Butanol, 3-methyl- c123513  
448 C5H12O 1-Pentanol pentanol1  
449 C5H12O 2-Butanol, 3-methyl- c598754  
450 C5H12O 2-Pentanol peol2  
451 C5H12O 3-Pentanol pentan3ol  
452 C5H12O Butane, 1-methoxy- meobu  
453 C5H12O Propane, 1-ethoxy- proet  
454 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
455 C5H12S 1-Butanethiol, 2-methyl- c1878188  
456 C5H12S 1-Butanethiol, 3-methyl- c541311  
457 C5H12S 1-Pentanethiol c110667  
458 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
459 C5H12S 2-Butanethiol, 2-methyl- c1679090  
460 C5H12S 2-Butanethiol, 3-methyl- c2084186  
461 C5H12S Butane, 1-(methylthio)- c628295  
462 C5H12S Ethyl propyl sulfide c4110503  
463 C5H12S Propane, 2-(ethylthio)- c5145993  
464 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
465 CF3CN Acetonitrile, trifluoro- cf3cn  
466 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
467 B2F4 Diboron tetrafluoride b2f4  
468 C2F4 Tetrafluoroethylene c2f4  
469 C2F4+ Tetrafluoroethylene cation c2f4+  
470 C2FCl3 fluorotrichloroethene c2fcl3  
471 C2Cl4 Tetrachloroethylene c2cl4  
472 PCl5 Phosphorus pentachloride pcl5  
473 SbCl5 Antimony pentachloride sbcl5  
474 BrF5 bromine pentafluoride brf5  
475 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
476 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
477 C4H8Cl2 1,4-Dichlorobutane c110565  
478 C4H8Cl2 Butane, 1,2-dichloro- c616217  
479 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
480 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
481 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
482 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
483 C5H11Cl Pentane, 1-chloro- pencl1  
484 C6H5CH3 toluene toluene  
485 C7H8 cycloheptatriene cht  
486 C7H8 Quadricyclane qucy  
487 C7H16 3-methylhexane hex3m  
488 C7H16 heptane heptane  
489 C6H7N 2-Methylpyridine mp  
490 C6H5NH2 aniline aniline  
491 N2O5 Dinitrogen pentoxide n2o5  
492 C5H5NO 2(1H)-Pyridinone c72762006  
493 C5H5NO 2(3H)-Pyridinone c9000048  
494 C5H5NO 2(5H)-Pyridinone c9000037  
495 C5H5NO 2-Pyridinol c109104  
496 C5H5NO 3(2H)-Pyridinone c9000004  
497 C5H5NO 3(4H)-Pyridinone c9000026  
498 C5H5NO 3(6H)-Pyridinone c9000015  
499 C5H5NO 3-Pyridinol c109002  
500 C5H5NO 4(1H)-Pryidinone c9000060  
501 C5H5NO 4(3H)-Pryidinone c9000059  
502 C5H5NO 4-Pyridinol c626642  
503 C6H5OH phenol phenol  
504 C6H6O 2,4-Cyclohexadienone c24599573  
505 C6H5SH Benzenethiol phsh  
506 C4H8O2S Sulfolane sulfolane  
507 CH(C2H3)3 trivinyl methane tvm  
508 C6H10O cyclohexanone chexo  
509 C6H12O hexanal c6h12o  
510 CF3COCl trifluoroacetyl chloride cf3cocl  
511 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
512 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
513 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
514 CCl3CHCl2 pentachloroethane ccl3chcl2  
515 C6H5F Fluorobenzene bzf  
516 C6H5Cl chlorobenzene bzcl  
517 C6H5CHCH2 Styrene styrene  
518 C8H8 cyclooctatetraene cot  
519 CH3C6H4CH3 meta-xylene mxylene  
520 CH3C6H4CH3 paraxylene pxylene  
521 C8H18 Octane c8h18  
522 C4O4-- squarate dianion c4o4--  
523 C4H4N2O2 Uracil uracil  
524 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
525 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
526 C2F6 hexafluoroethane c2f6  
527 IF7 Iodine heptafluoride if7  
528 C6H4F2 metadifluorobenzene mdfb  
529 Fe(CO)5 Iron pentacarbonyl ipc  
530 Fe(C5H5)2 ferrocene fecp2  
531 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
532 C12H8 Acenaphthylene acenaph  
533 C14H10 Phenanthrene phenanthrene  
534 C18H12 Tetracene tetracene