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List of which calculations are completed at MP2 /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 2ΣC∞v
16 HeH+ Helium hydride cation 1ΣC∞v
17 He2+ helium diatomic cation 2ΣuD∞h
18 Li Lithium atom 2SKh
19 Li- Lithium atom anion 1SKh
20 Li+ Lithium atom cation 1SKh
21 Na Sodium atom 2SKh
22 Na- Sodium atom anion 1SKh
23 Na+ Sodium atom cation 1SKh
24 K Potassium atom 2SKh
25 K- Potassium atom anion 1SKh
26 K+ Potassium atom cation 1SKh
27 Cu Copper atom 2SKh
28 Cu- Copper atom anion 1SKh
29 Cu+ Copper atom cation 1SKh
30 LiH Lithium Hydride 1ΣC∞v
31 LiH- lithium hydride anion 2ΣC∞v
32 LiH+ lithium hydride cation 2ΣC∞v
33 NaH sodium hydride 1ΣC∞v
34 NaH- sodium hydride anion 2ΣC∞v
35 NaH+ sodium hydride cation 2ΣC∞v
36 KH Potassium hydride 1ΣC∞v
37 KH+ Potassium hydrogen cation 2ΣC∞v
38 CuH Copper monohydride 1ΣC∞v
39 Be Beryllium atom 1SKh
40 Be- Beryllium atom anion 2PKh
41 Be+ Beryllium atom cation 2SKh
42 Mg Magnesium atom 1SKh
43 Mg- Magnesium atom anion 2PKh
44 Mg+ Magnesium atom cation 2SKh
45 Ca Calcium atom 1SKh
46 Ca- Calcium atom anion 2DKh
47 Ca+ Calcium atom cation 2SKh
48 Zn Zinc atom 1SKh
49 Zn- Zinc atom anion 2PKh
50 Zn+ Zinc atom cation 2SKh
51 BeH beryllium monohydride 2ΣC∞v
52 BeH- berylium monohydride anion 1ΣC∞v
53 BeH+ beryllium monohydride cation 1ΣC∞v
54 MgH magnesium monohydride 2ΣC∞v
55 MgH- magnesium monohydride anion 1ΣC∞v
56 MgH+ magnesium monohydride cation 1ΣC∞v
57 CaH Calcium monohydride 2ΣC∞v
58 CaH+ Calcium monohydride cation 2ΣC∞v
59 ZnH Zinc monohydride 2ΣC∞v
60 ZnH+ Zinc, protonated   
61 BeH2 beryllium dihydride 1ΣgD∞h
62 BeH2+ Beryllium dihydride cation 2ΣC∞v
63 BeH2+ Beryllium dihydride cation 2ΣuD∞h
64 BeH2+ Beryllium dihydride cation   
65 MgH2 magnesium dihydride 1ΣgD∞h
66 CaH2 Calcium Hydride 1ΣgD∞h
67 ZnH2 Zinc hydride 1ΣgD∞h
68 B Boron atom 2PKh
69 B Boron atom 4PKh
70 B- Boron atom anion 3PKh
71 B- Boron atom anion 1DKh
72 B+ Boron atom cation 1SKh
73 Al Aluminum atom 2PKh
74 Al- Aluminum atom anion 3PKh
75 Al- Aluminum atom anion 1DKh
76 Al+ Aluminum atom cation 1SKh
77 Sc Scandium atom 2DKh
78 Sc Scandium atom 4FKh
79 Sc+ Scandium cation 3DKh
80 Ga Gallium atom 2P 
81 Ga- Gallium atom anion 3POh
82 Ga+ Gallium atom cation 1S 
83 BH Boron monohydride 1ΣC∞v
84 BH Boron monohydride 3ΠC∞v
85 BH- boron monohydride anion 2ΠC∞v
86 BH- boron monohydride anion 4ΣC∞v
87 BH+ boron monohydride cation 2ΣC∞v
88 AlH aluminum monohydride 1ΣC∞v
89 AlH- aluminum monohydride anion 2ΠC∞v
90 AlH+ aluminum monohydride cation 2ΣC∞v
91 ScH Scandium monohydride 1ΣC∞v
92 ScH+ Scandium monohydride cation 2ΣC∞v
93 GaH Gallium monohydride 1ΣC∞v
94 GaH+ Gallium monohydride cation 2ΣC∞v
95 BH2 boron dihydride 2A1C2v
96 BH2- boron dihydride anion 3B1C2v
97 BH2- boron dihydride anion 1A1C2v
98 BH2+ Boron dihydride cation 1ΣgD∞h
99 AlH2 aluminum dihydride 2A1C2v
100 AlH2- aluminum dihydride anion 1A1C2v
101 AlH2+ aluminum dihydride cation 1ΣgD∞h
102 BH3 boron trihydride 1A1'D3h
103 BH3- boron trihydride anion 2A2"D3h
104 BH3- boron trihydride anion 2A1C3v
105 BH3+ boron trihydride cation 2E'D3h
106 BH3+ boron trihydride cation 2B2C2v
107 BH3+ boron trihydride cation  C2v
108 AlH3 aluminum trihydride 1A1'D3h
109 AlH3- aluminum trihydride anion 2A2"D3h
110 AlH3- aluminum trihydride anion  C3v
111 AlH3+ aluminum trihydride cation 2ED3h
112 AlH3+ aluminum trihydride cation 2A1C2v
113 ScH3 Scandium trihydride 1A1'D3h
114 ScH3 Scandium trihydride 1A1C3v
115 GaH3 Gallium trihydride 1A1'D3h
116 BH4 borohydride 2B2C2v
117 BH4- borohydride anion 1A1Td
118 AlH4- Aluminum tetrahydride anion 1A1Td
119 C Carbon atom 3P0Kh
120 C Carbon atom 3P1Kh
121 C- Carbon atom anion 4SKh
122 C- Carbon atom anion 2DKh
123 C+ Carbon atom cation 2PKh
124 Si Silicon atom 3PKh
125 Si Silicon atom 1SKh
126 Si- Silicon atom anion 4SKh
127 Si+ Silicon atom cation 2PKh
128 Ti Titanium atom 3FKh
129 Ti- Titanium atom anion 4FKh
130 Ti+ Titanium atom cation 2DKh
131 Ge Germanium atom 3PKh
132 Ge- Germanium anion 4SKh
133 Ge+ Germanium cation 2PKh
134 CH Methylidyne 2Π1/2C∞v
135 CH Methylidyne 4Σ-C∞v
136 CH- methylidyne anion 3ΣC∞v
137 CH+ Methylidyne cation 1ΣC∞v
138 SiH Silylidyne 2ΠC∞v
139 SiH- silicon monohydride anion 3ΣC∞v
140 SiH+ silicon monohydride cation 1ΣC∞v
141 GeH germylidene 2ΠC∞v
142 GeH+ Germaniun monohyrdide cation 1ΣC∞v
143 CH2 Methylene 3B1C2v
144 CH2 Methylene 3ΣGD∞h
145 CH2 Methylene 1A1C2v
146 CH2- methylene anion 2B1C2v
147 CH2+ methylene cation 2A1C2v
148 CH2+ methylene cation 2ΠD∞h
149 SiH2 silicon dihydride 1A1C2v
150 SiH2 silicon dihydride 3B1C2v
151 SiH2- silicon dihydride anion 2B1C2v
152 SiH2+ silicon dihydride cation 2A1C2v
153 GeH2 germylene 1A1C2v
154 GeH2- germylene anion 2B1C2v
155 CH3 Methyl radical 2A1D3h
156 CH3- methyl anion 1A1C3v
157 CH3+ methyl cation 1A1'D3h
158 SiH3 Silyl radical 2A1C3v
159 SiH3- Silyl anion 1A1C3v
160 SiH3+ Silyl cation 1A1'D3h
161 GeH3 Germyl radical 2A1C3v
162 GeH3+ germyl cation 1A1'D3h
163 CD4 methane-d4 1A1Td
164 CH2D2 methane-d2 1A1C2v
165 CH3D methane-d 1A1C3v
166 CH4 Methane 1A1Td
167 CH4- Methane anion 2A1Td
168 CH4- Methane anion 2A1C3v
169 CH4+ Methane cation 2B1C2v
170 CH4+ Methane cation 2T2Td
171 CH4+ Methane cation 2B2D2d
172 CHD3 methane-d3 1A1C3v
173 SiH2D2 silane-d2   
174 SiH4 Silane 1A1Td
175 SiH4+ Silane cation 2B1C2v
176 GeH4 Germane 1A1Td
177 SiH5+ Silane, protonated   
178 N Nitrogen atom 4SKh
179 N Nitrogen atom 2DKh
180 N- Nitrogen atom anion 3SKh
181 N+ Nitrogen atom cation 3PKh
182 P Phosphorus atom 4SKh
183 P- Phosphorus atom anion 3PKh
184 P+ Phosphorus atom cation 3PKh
185 V Vanadium atom 4FKh
186 V+ Vanadium atom cation 5DKh
187 As Arsenic atomic 4SKh
188 As- Arsenic anion 3PKh
189 As+ Arsenic cation 3PKh
190 NH Imidogen 3Σ-C∞v
191 NH Imidogen 1Σ+C∞v
192 NH- Imidogen anion 2ΠC∞v
193 NH+ imidogen cation 2ΠC∞v
194 PH phosphorus monohydride 3Σ-C∞v
195 PH phosphorus monohydride 1ΔC∞v
196 PH phosphorus monohydride 1Σ+C∞v
197 PH- phosphorus monohydride anion 2ΠC∞v
198 PH+ phosphorus monohydride cation 2ΠC∞v
199 AsH Arsenic monohydride 3ΣC∞v
200 AsH Arsenic monohydride 1ΣC∞v
201 AsH+ Arsenic monohydride cation 2ΠC∞v
202 ND2 Amidogen-d2 2B1C2v
203 NH2 Amino radical 2B1C2v
204 NH2- amino anion 1A1C2v
205 NH2+ Amino cation 3B1C2v
206 NH2+ Amino cation 1A1C2v
207 PH2 Phosphino radical 2B1C2v
208 PH2- Phosphino anion 1A1C2v
209 PH2+ Phosphino cation 1A1C2v
210 AsH2 Arsenic dihydride 2A1C2v
211 AsH2+ Arsenic dihydride cation 1A1C2v
212 ND3 Ammonia-d3 1A1C3v
213 NH3 Ammonia 1A1C3v
214 NH3- Ammonia anion 2A1C3v
215 NH3+ ammonia cation 2A2"D3h
216 PH3 Phosphine 1A1C3v
217 PH3+ Phosphine cation 2A1C3v
218 AsH3 Arsine 1A1C3v
219 AsH3+ Arsine cation 2A1C3v
220 AsH4+ Arsonium   
221 NH4 Ammonium radical   
222 NH4+ ammonium cation 1A1Td
223 PH4 Phosphoranyl radical   
224 PH4+ phosphonium cation   
225 O Oxygen atom 3SKh
226 O- Oxygen atom anion 2PKh
227 O+ Oxygen atom cation 4SKh
228 S Sulfur atom 3PKh
229 S Sulfur atom   
230 S- Sulfur atom anion 2PKh
231 S+ Sulfur atom cation 4SKh
232 Se Selenium atom 3PKh
233 Se- Selenium atom anion 2PKh
234 Se+ Selenium atom cation 4SKh
235 DO Hydroxyl-d 2ΠC∞v
236 OH Hydroxyl radical 2ΠC∞v
237 OH- hydroxide anion 1ΣC∞v
238 OH+ hydoxyl cation 3ΣC∞v
239 OH+ hydoxyl cation 1ΣC∞v
240 DS Mercapto-d 2ΠC∞v
241 HS Mercapto radical 2ΠC∞v
242 HS- mercapto anion 1ΣC∞v
243 HS+ sulfur monohydride cation 3ΣC∞v
244 HS+ sulfur monohydride cation 1ΠC∞v
245 CrH Chromium hydride 6ΣC∞v
246 CrH+ Chromium hydride cation 5ΣC∞v
247 HSe Selenium monohydride 2ΠC∞v
248 HSe- selenium monohydride anion 1ΣC∞v
249 HSe+ selenium monohydride cation 3ΣC∞v
250 HSe+ selenium monohydride cation 1ΣC∞v
251 D2O Deuterium oxide 1A1C2v
252 H2O Water 1A1C2v
253 H2O- water anion 2A1C2v
254 H2O- water anion 2A'Cs
255 H2O+ water cation 2B1C2v
256 HDO Water-d1 1A1C2v
257 D2S Hydrogen sulfide-d2 1A1C2v
258 H2S Hydrogen sulfide 1A1C2v
259 H2S- Hydrogen sulfide anion 2B2C2v
260 H2S- Hydrogen sulfide anion 2A'Cs
261 H2S+ Hydrogen sulfide cation 2B1C2v
262 H2Se Hydrogen selenide 1A1C2v
263 H2Se+ Hydrogen selenide cation 2B1C2v
264 H3O+ hydronium cation 1A1C3v
265 H3S+ Sulfonium cation 1A1C3v
266 H3Se+ Hydrogen Selenide, protonated 1A1C3v
267 F Fluorine atom 2PKh
268 F- Fluorine atom anion 1SKh
269 F+ Fluorine atom cation 3SKh
270 F+ Fluorine atom cation 1DKh
271 Cl Chlorine atom 2PKh
272 Cl- Chlorine atom anion 1SKh
273 Cl- Chlorine atom anion  Kh
274 Cl+ Chlorine atom cation 3PKh
275 Cl+ Chlorine atom cation 1DKh
276 Br Bromine atom 2PKh
277 Br- Bromine atom anion 1SKh
278 Br+ Bromine atom cation 3PKh
279 I Iodine atom 2PKh
280 I- Iodine atom anion 1SKh
281 I+ Iodine atom cation 3PKh
282 DF Hydrofluoric acid-d 1ΣC∞v
283 HF Hydrogen fluoride 1ΣC∞v
284 HF- hydrogen fluoride anion 2ΣC∞v
285 HF+ hydrogen fluoride cation 2ΠC∞v
286 DCl Hydrochloric acid-d 1ΣC∞v
287 HCl Hydrogen chloride 1ΣC∞v
288 HCl- hydrogen chloride anion 2ΣC∞v
289 HCl+ hydrogen chloride cation 2ΠC∞v
290 HBr hydrogen bromide 1ΣC∞v
291 HBr- hydrogen bromide anion 2ΣC∞v
292 HBr+ hydrogen bromide cation 2ΠC∞v
293 HI Hydrogen iodide 1ΣC∞v
294 H2F+ dihydrogen fluoride cation 1A1C2v
295 H2Cl+ dihydrogen monochloride cation 1A1C2v
296 H2Br+ protonated hydrogen bromide 2A1C2v
297 Ne Neon atom 1SKh
298 Ne Neon atom   
299 Ne- Neon atom anion 2SKh
300 Ne+ Neon atom cation 2PKh
301 Ar Argon atom 1SKh
302 Ar- Argon atom anion 2SKh
303 Ar+ Argon atom cation 2PKh
304 Fe Iron atom 5DKh
305 Kr Krypton atom 1SKh
306 Kr+ Krypton cation 2PKh
307 HeLi+ Helium Lithium cation   
308 NeH neon hydrogen 2ΣC∞v
309 NeH+ neon hydrogen cation 1ΣC∞v
310 ArH+ Argon hydride cation 1ΣC∞v
311 KrH+ Protonated Krypton 1ΣC∞v
312 H2Ar H2 Ar dimer 1ΣC∞v
313 Li2 Lithium diatomic 1ΣgD∞v
314 Li2 Lithium diatomic 3ΣuD∞v
315 Li2- lithium diatomic anion 2ΣuD∞h
316 Li2+ lithium diatomic cation 2ΣgD∞h
317 NaLi lithium sodium 1ΣC∞v
318 NaLi- lithium sodium anion 2ΣC∞v
319 NaLi+ lithium sodium cation 2ΣC∞v
320 LiK Lithium Potassium 1ΣC∞v
321 Na2 Sodium diatomic 1ΣgD∞h
322 Na2- sodium diatomic anion 2ΣuD∞h
323 Na2+ sodium diatomic cation 2ΣgD∞h
324 NaK Sodium Potassium 1ΣC∞v
325 NaK+ Sodium Potassium diatomic cation 1
326 K2 Potassium diatomic 1ΣgD∞h
327 Cu2 Copper diatomic 1ΣgD∞h
328 LiBe Lithium Beryllium 2ΣC∞v
329 LiMg Lithium magnesium 2ΣC∞v
330 NaBe Sodium Beryllium 2ΣC∞v
331 NaMg Sodium Magnesium 2ΣC∞v
332 Be2 Beryllium diatomic 1ΣgD∞h
333 Be2 Beryllium diatomic 3ΠgD∞h
334 Be2- Beryllium diatomic anion 2ΠuD∞h
335 Be2+ Beryllium diatomic cation 2ΣuD∞h
336 BeMg Beryllium Magnesium 1ΣC∞v
337 Mg2 Magnesium diatomic 1ΣgD∞h
338 Mg2- magnesium diatomic anion 2ΠUD∞h
339 Mg2+ magnesium diatomic cation 2ΣuD∞h
340 Ca2 Calcium diatomic 1ΣGD∞h
341 LiB Lithium boride 3ΠC∞v
342 LiAl Lithium Aluminum   
343 NaAl Sodium aluminum 1ΣC∞v
344 B2 Boron diatomic 3ΣgD∞h
345 B2 Boron diatomic 1ΣgD∞h
346 B2 Boron diatomic 5ΣuD∞h
347 B2- Boron diatomic anion 4ΣgD∞h
348 B2+ Boron diatomic cation 2ΠD∞h
349 BAl Boron Aluminum 3ΣC∞v
350 Al2 Aluminum diatomic 3ΣgD∞h
351 Al2 Aluminum diatomic 1ΣgD∞h
352 Al2 Aluminum diatomic 5ΣuD∞h
353 Al2- aluminum diatomic anion 4ΣgD∞h
354 Al2+ aluminum diatomic cation 2ΣgD∞h
355 BGa Boron Gallium 3ΣC∞v
356 AlGa Aluminum Gallium 3ΣC∞v
357 AlGa Aluminum Gallium 1ΣC∞v
358 Ga2 Gallium diatomic 3Piu 
359 HBBH Diborane(2) 3ΣGD∞h
360 LiBH4 Lithium borohydride 1A1C3v
361 B2H4 Diborane(4) D2d 1A1D2d
362 HBHHBH Diborane(4) C2V 1A1C2v
363 B2H6 Diborane 1AgD2h
364 B2H6+ Diborane cation   
365 Al2H6 dialane 1AGD2h
366 Ga2H6 digallane 1AGD2h
367 LiC Lithium Carbide 4ΣC∞v
368 CaC Calcium monocarbide   
369 BC boron monocarbide 4Σ-C∞v
370 BC boron monocarbide 2ΠC∞v
371 BC- boron monocarbide anion 3ΠuC∞v
372 BC- boron monocarbide anion 1Σg+C∞v
373 BC+ boron monocarbide cation 3ΣC∞v
374 BC+ boron monocarbide cation 1ΣC∞v
375 AlC Aluminum carbide 4ΣC∞v
376 BSi Boron silicide 4ΣC∞v
377 BSi Boron silicide 2ΣC∞v
378 C2 Carbon diatomic 1Σg+D∞h
379 C2 Carbon diatomic 3ΠuD∞h
380 C2- carbon diatomic anion 2ΣgD∞h
381 C2+ carbon diatomic cation 4ΣgD∞h
382 C2+ carbon diatomic cation 2ΠD∞h
383 SiC silicon monocarbide 3ΣC∞v
384 SiC silicon monocarbide 1ΣC∞v
385 SiC- silicon monocarbide anion 2ΣgC∞v
386 SiC+ silicon monocarbide cation 2ΠC∞v
387 Si2 Silicon diatomic 3ΣgD∞h
388 Si2 Silicon diatomic 1ΣgD∞h
389 Si2- silcon diatomic anion 2ΣgD∞h
390 Si2+ silcon diatomic cation 2ΠD∞h
391 GeC Germanium monocarbide 1ΣC∞v
392 GeC Germanium monocarbide   
393 SiGe Silicon Germanium   
394 Ge2 Germanium diatomic 3ΣgD∞h
395 Ge2 Germanium diatomic 1ΣGD∞h
396 C2H Ethynyl radical 2ΣC∞v
397 C2H- Ethynyl anion 1ΣC∞v
398 C2H+ Ethynyl cation 3ΠC∞v
399 C2H+ Ethynyl cation 1ΣC∞v
400 ZnCH2 Zinc methylene 3B1C2v
401 ZnCH2 Zinc methylene 1A1C2v
402 ZnCH2 Zinc methylene 1A'Cs
403 C2H2 Acetylene 1ΣgD∞h
404 C2H2+ acetylene cation 2ΠuD∞h
405 C2H2+ acetylene cation   
406 CCH2 vinylidene 1A1C2v
407 CCH2 vinylidene 3B2C2v
408 H2CC- vinylidene anion   
409 HCCH- acetylene anion   
410 HCCH- acetylene anion   
411 Si2H2 disilyne   
412 Si2H2 disilyne   
413 Si2H2 disilyne   
414 Si2H2 disilyne   
415 CH3Li methyl lithium 1A1C3v
416 CuCH3 monomethyl copper 1A1C3v
417 ZnCH3 Zinc monomethyl 2A1C3v
418 CH2BH methyleneborane 1A1C2v
419 C2H3 vinyl 2A'Cs
420 C2H3- vinyl anion 1A'Cs
421 C2H3+ vinyl cation 1A1C2V bridging H
422 C2H3+ vinyl cation 1A1C2V HCCH2
423 C2H4 Ethylene 1AgD2h
424 C2H4- Ethylene anion 2B2gD2h
425 C2H4- Ethylene anion 2AgC2h
426 C2H4+ Ethylene cation 2B3uD2h
427 C2H4+ Ethylene cation 2B3D2
428 CH3CH methylmethylene 3A"Cs
429 CH2SiH2 silaethylene 1A1C2v
430 Si2H4 Disilene   
431 Si2H4 Disilene   
432 Si2H4 Disilene   
433 CH3BH2 methylborane 1A'Cs
434 C2H5 Ethyl radical 2A'Cs
435 C2H5- Ethyl anion 1A'Cs
436 C2H5+ Ethyl cation 1A1C2v
437 C2H5+ Ethyl cation 1A'Cs
438 C2H6 Ethane 1A1gD3d
439 C2H6 Ethane 1A1'D3h
440 C2H6+ ethane cation 2BgC2h
441 C2H6+ ethane cation 2AgCi
442 C2H6+ ethane cation 2A1gD3d
443 CH3SiH3 methyl silane 1A1C3
444 Si2H6 disilane 1EuD3d
445 GeH3CH3 methyl germane 1A1C3v
446 C2H7+ Ethane, protonated 1AC2
447 C2H7+ Ethane, protonated 1A1gD3d
448 LiN Lithium Nitride 3ΣC∞v
449 LiN Lithium Nitride 1ΣC∞v
450 LiN+ Lithium Nitride cation 4ΣC∞v
451 LiN+ Lithium Nitride cation 2ΠC∞v
452 LiP Lithium monophosphide   
453 LiP Lithium monophosphide   
454 BeN Beryllium mononitride 4ΣC∞v
455 BeN Beryllium mononitride 2ΠC∞v
456 BeN- Beryllium mononitride anion 1ΣC∞v
457 BeN+ Beryllium mononitride cation 3ΣC∞v
458 BeN+ Beryllium mononitride cation 1ΣC∞v
459 MgN Magnesium Nitride   
460 MgN Magnesium Nitride   
461 BN- boron nitride anion 2ΣC∞v
462 AlN- aluminum mononitride anion 2ΣC∞v
463 AlN+ aluminum mononitride cation 2ΠC∞v
464 BP Boron monophosphide 3ΠC∞v
465 BP Boron monophosphide 1ΣC∞v
466 AlP Aluminum monophosphide 3ΣC∞v
467 AlP Aluminum monophosphide 3ΠC∞v
468 AlP Aluminum monophosphide 1ΣC∞v
469 GaN Gallium mononitride 3ΠC∞v
470 GaN Gallium mononitride 1ΣC∞v
471 GaP Gallium monophosphide 3ΣC∞v
472 GaP Gallium monophosphide 1ΣC∞v
473 GaAs Gallium arsenide 3Π 
474 GaAs Gallium arsenide 1Σ 
475 BN boron nitride 3ΠC∞v
476 BN boron nitride 1ΣC∞v
477 BN+ boron nitride cation 2ΠC∞v
478 AlN Aluminum nitride 3ΠiC∞v
479 AlN Aluminum nitride 1ΣC∞v
480 CN Cyano radical 2ΣC∞v
481 CN- cyanide anion 1ΣC∞v
482 CN+ Cyano cation 1ΣC∞v
483 CP Carbon monophosphide 2ΣC∞v
484 CP- carbon monophosphide anion 1ΣC∞v
485 CP+ carbon monophosphide cation 3ΣC∞v
486 CP+ carbon monophosphide cation 1ΣC∞v
487 SiN Silicon nitride 2ΣC∞v
488 SiN- silicon mononitride anion 1ΣC∞v
489 SiN+ silicon mononitride cation 3ΠC∞v
490 SiP Silicon monophosphide 2ΠC∞v
491 SiP- Silicon monophosphide anion 1ΣC∞v
492 SiP+ Silicon monophosphide cation 3ΣC∞v
493 SiP+ Silicon monophosphide cation 1ΣC∞v
494 TiN Titanium mononitride 2ΣC∞v
495 N2 Nitrogen diatomic 1ΣgD∞h
496 N2 Nitrogen diatomic   
497 N2- nitrogen diatomic anion 2ΠgD∞h
498 N2+ diatomic nitrogen cation 2ΣgD∞h
499 PN Phosphorus mononitride 1ΣC∞v
500 PN- phosphorus nitride anion 2ΠC∞v
501 PN+ phosphorus nitride cation 2ΠC∞v
502 P2 Phosphorus diatomic 1ΣgD∞h
503 P2- phosphorus diatomic anion 2ΠgD∞h
504 P2+ phosphorus diatomic cation 2ΠUD∞h
505 AsN Arsenic mononitride 1ΣC∞v
506 AsP Arsenic monophosphide 1ΣC∞v
507 As2 Arsenic diatomic 1ΣgD∞h
508 HNB hydrogen nitrogen boron 2ΣC∞v
509 HNC hydrogen isocyanide 1ΣC∞v
510 HCN Hydrogen cyanide 1ΣC∞v
511 HCN- Hydrogen cyanide anion 2A'Cs
512 HCN+ hydrogen cyanide cation 2ΠC∞v
513 HNC+ hydrogen isocyanide cation   
514 HCP Phosphaethyne 1ΣC∞v
515 HCP+ Phosphaethyne cation   
516 NNH Dinitrogen monohydride 2A'Cs
517 NNH+ Dinitrogen monohydride cation 1ΣC∞v
518 HPO Hydrogen phosphorus oxide 1A'Cs
519 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
520 LiNH2 lithium amide   
521 HBNH Boranimine 1ΣC∞v
522 CNH2 Aminomethylidyne radical 2B2C2v
523 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
524 H2CN Dihydrogen cyanide radical 2B2C2v
525 H2CN+ hydrocyanonium cation 1A1C2v
526 HCNH methyleneazane 2A'CS cis
527 HCNH methyleneazane 2A'CS trans
528 HCNH+ N-protonated HCN 1ΣC∞v
529 H2NN Isodiazene   
530 N2H2 (E)-diazene 1AgC2h
531 N2H2 (Z)-Diazene 1A1C2v
532 N2H2+ trans-diazene cation 2AGC2h
533 CH2NH Methanimine 1A'Cs
534 CH2NH+ Methanimine cation   
535 CHNH2 aminomethylene   
536 CHNH2+ Aminocarbene cation   
537 CH2PH Phosphaethene 1A'Cs
538 BH2NH2 Boranamine   
539 CH2NH2+ methyleneamine cation 1A1C2v
540 N2H4 Hydrazine 1AC2
541 N2H4+ hydrazine cation 2AGC2h
542 P2H4 Diphosphine 1AC2
543 CH3NH2 methyl amine 1A'Cs
544 CH3NH2+ methyl amine cation 2A'Cs
545 CH3PH2 Methyl phosphine 1A'Cs
546 SiH3NH2 Silane, amino   
547 N2H5+ protonated hydrazine 1A'Cs
548 BH3PH3 borane phosphine   
549 BH3NH3 borane ammonia 1A1C3v
550 CH3NH3 methyl ammonium radical 2A1C3v
551 CH3NH3+ protonated methylamine 1A1C3v
552 CH3PH3+ methyl phosphine, protonated 1A1C3v
553 NH3NH3 Ammonia Dimer 1AgC2h
554 NH3NH3 Ammonia Dimer 1A'Cs
555 N2H7+ ammonia ammonium dimer   
556 LiO lithium oxide 2ΣC∞v
557 LiO- lithium oxide anion 1ΣC∞v
558 LiO- lithium oxide anion 3ΣC∞v
559 LiO+ lithium oxide cation 3ΣC∞v
560 LiO+ lithium oxide cation 1ΣC∞v
561 LiS+ Lithium sulfide cation 3ΣC∞v
562 NaO sodium monoxide 2ΣC∞v
563 NaO- sodium oxide anion 1ΣC∞v
564 NaO+ sodium oxide cation 3ΣC∞v
565 KO Potassium monoxide 2ΣC∞v
566 KO+ Potassium monoxide cation 3ΣC∞v
567 NaS Sodium sulfide 2ΠC∞v
568 CuO Copper Monoxide 2ΠC∞v
569 LiSe Lithium monoselenide   
570 BeO beryllium oxide 1ΣC∞v
571 BeO- Beryllium monoxide anion 2ΣC∞v
572 BeO+ Beryllium monoxide cation 2ΠC∞v
573 BeS beryllium sulfide 1ΣC∞v
574 MgO magnesium oxide 1Σ+C∞v
575 MgO- magnesium oxide anion 2ΣC∞v
576 MgO+ magnesium oxide cation 2ΠC∞v
577 CaO Calcium monoxide 1ΣC∞v
578 MgS magnesium sulfide 1ΣC∞v
579 MgS- magnesium sulfide anion 2ΣC∞v
580 MgS+ magnesium sulfide cation 2ΠC∞v
581 CaS Calcium sulfide 1ΣC∞v
582 ZnO zinc monoxide 1ΣC∞v
583 ZnS Zinc sulfide 1Σ+C∞v
584 ZnS Zinc sulfide 3ΠC∞v
585 BeS- Beryllium monosulfide anion 2ΣC∞v
586 BeS+ Beryllium monosulfide cation 2ΠC∞v
587 BO boron monoxide 2ΣC∞v
588 BO- boron monoxide anion 1ΣC∞v
589 AlO Aluminum monoxide 2ΣC∞v
590 AlO- Aluminum monoxide anion 1ΣC∞v
591 AlO+ aluminum monoxide cation 1ΣC∞v
592 BS boron sulfide 2ΣC∞v
593 BS- boron monosulfide anion 1ΣC∞v
594 BS+ boron monosulfide cation 1ΣC∞v
595 AlS Aluminum sulfide 2ΣC∞v
596 AlS- aluminum monosulfide anion 1ΣC∞v
597 AlS+ aluminum monosulfide cation 1ΣC∞v
598 ScO Scandium monoxide 2ΣC∞v
599 GaO Gallium monoxide 2ΣC∞v
600 GaS Gallium monosulfide   
601 BO+ boron monoxide cation 1ΣC∞v
602 CO Carbon monoxide 1ΣC∞v
603 CO Carbon monoxide 3ΠC∞v
604 CO- carbon monoxide anion 2ΠC∞v
605 CO+ carbon monoxide cation 2ΣC∞v
606 CS carbon monosulfide 1ΣC∞v
607 CS- carbon monosulfide anion 2ΠC∞v
608 CS+ carbon monosulfide cation 2ΣC∞v
609 SiO Silicon monoxide 1ΣC∞v
610 SiO- silicon monoxide anion 2ΠC∞v
611 SiO+ silicon monoxide cation 2ΣC∞v
612 SiS silicon monosulfide 1ΣC∞v
613 SiS- silicon monosulfide anion 2ΠC∞v
614 SiS+ silicon monosulfide cation 2ΣC∞v
615 TiO Titanium monoxide 3ΔC∞v
616 CSe Carbon monoselenide 1ΣC∞v
617 CSe- Carbon monoselenide anion 2ΠC∞v
618 CSe+ Carbon monoselenide cation 2ΣC∞v
619 GeO Germanium monoxide 1ΣC∞v
620 GeO+ Germanium monoxide cation 2ΣC∞v
621 GeS Germanium monosulfide 1ΣC∞v
622 SiSe Silicon Monoselenide   
623 SiSe+ Silicon Monoselenide cation   
624 GeSe Germanium monoselenide   
625 NO Nitric oxide 2ΠC∞v
626 NO- nitric oxide anion 3ΣC∞v
627 NO- nitric oxide anion 1ΔC∞v
628 NO+ nitric oxide cation 1ΣC∞v
629 NS Mononitrogen monosulfide 2ΠC∞v
630 NS- nitrogen sulfide anion 3ΣC∞v
631 NS- nitrogen sulfide anion 1ΣC∞v
632 NS+ nitrogen sulfide cation 1ΣC∞v
633 PO Phosphorus monoxide 2ΠC∞v
634 PO- phosphorus monoxide anion 3ΣC∞v
635 PO+ phosphorus monoxide cation 1ΣC∞v
636 PS phosphorus sulfide 2ΣC∞v
637 PS- phosphorus monosulfide anion 3ΣC∞v
638 PS- phosphorus monosulfide anion 1ΣC∞v
639 PS+ phosphorus monosulfide cation 1ΣC∞v
640 VO Vanadium monoxide 4Σ- 
641 AsO Arsenic monoxide 2ΠC∞v
642 NSe Nitrogen monoselenide 2ΠC∞v
643 AsS Arsenic monosulfide 2ΠC∞v
644 PSe Phosphorus monoselenide 2ΠC∞v
645 AsSe Arsenic monoselenide 2ΠC∞v
646 O2 Oxygen diatomic 3ΣgD∞h
647 O2 Oxygen diatomic 1ΔgD∞h
648 O2 Oxygen diatomic 1Σu-D∞h
649 O2- oxygen diatomic anion 2ΠD∞h
650 O2-- dioxygen dianion   
651 O2+ diatomic oxygen cation 2ΠgD∞h
652 SO Sulfur monoxide 3ΣC∞v
653 SO Sulfur monoxide 1ΣC∞v
654 SO- sulfur monoxide anion 2ΠC∞v
655 SO+ sulfur monoxide cation 2ΠC∞v
656 S2 Sulfur diatomic 3ΣgD∞h
657 S2 Sulfur diatomic 1ΣD∞h
658 S2- sulfur diatomic anion 2ΠD∞h
659 S2+ sulfur diatomic cation 2ΠD∞h
660 SeO Selenium monoxide 3ΣC∞v
661 SeO Selenium monoxide 1?C∞v
662 SeO- selenium monoxide anion 2ΠC∞v
663 SeO+ selenium monoxide cation 2ΠC∞v
664 SeS Selenium monosulfide 3ΣC∞v
665 SeS- selenium monosulfide anion 2ΠC∞v
666 SeS+ selenium monosulfide cation 2ΠC∞v
667 Se2 Selenium diatomic 3ΣgD∞h
668 Se2 Selenium diatomic 1Σg+D∞h
669 Se2- selenium diatomic anion 2ΠD∞h
670 Se2+ selenium diatomic cation 2ΠgD∞h
671 LiOH lithium hydroxide 1ΣC∞v
672 NaOH sodium hydroxide 1ΣC∞v
673 KOH Potassium hydroxide 1ΣC∞v
674 BeOH beryllium monohydroxide 2A'Cs
675 BeOH beryllium monohydroxide 2ΣC∞v
676 MgOH magnesium hydroxide 2A'Cs
677 CaOH Calcium monohydroxide 2Σ+C∞v
678 HBO Boron hydride oxide 1ΣC∞v
679 HBS hydrogen boron sulfide 1ΣC∞v
680 COH Hydroxymethylidyne   
681 COH+ Carbon Monoxide, protonated 1ΣC∞v
682 HCO Formyl radical 2A'Cs
683 HCO- formyl anion 1A'Cs
684 HCO+ Formyl cation 1ΣC∞v
685 HCS Thioformyl radical 2A'Cs
686 HCS- Thioformyl anion 1A'Cs
687 HCS- Thioformyl anion 3A"Cs
688 HCS+ Thioformyl cation 1ΣC∞v
689 HNO Nitrosyl hydride 1A'Cs
690 HNO- Nitrosyl hydride anion 2A"Cs
691 HNO+ Nitrosyl hydride cation 2A'Cs
692 NOH Hydroxyimidogen 3A"Cs
693 NOH+ O-protonated nitric oxide 2A'Cs
694 HNS Sulfur imide 1A'Cs
695 HNS- Sulfur imide anion 2ACs
696 HO2 Hydroperoxy radical 2A"Cs
697 HO2- Hydroperoxy anion 1A'Cs
698 HO2+ Hydroperoxy cation 3A"Cs
699 HO2+ Hydroperoxy cation 3ΣC∞v
700 HO2+ Hydroperoxy cation 1A'Cs
701 HSO+ Sulfur Monoxide, S-protonated   
702 SOH Sulfur Hydroxide   
703 SOH+ Sulfur Monoxide, protonated   
704 HS2 Thiosulfeno radical 2A"Cs
705 H2CO Formaldehyde 1A1C2v
706 H2CO- formaldehyde anion 2A'Cs
707 H2CO- formaldehyde anion   
708 H2CO+ formaldehyde cation 2B2C2v
709 HOCH hydroxycarbene 1A'CS trans
710 HOCH hydroxycarbene 1A'CS cis
711 H2CS Thioformaldehyde 1A1C2v
712 H2CS- thioformaldehyde anion   
713 H2CS- thioformaldehyde anion   
714 H2CS+ thioformaldehyde cation 2B2C2v
715 H2CSe Selenoformaldehyde   
716 H2NO nitroxide 2B1C2v
717 H2NO nitroxide 2A'Cs
718 H2O2 Hydrogen peroxide 1AC2
719 H2O2 Hydrogen peroxide 1AgC2h
720 H2O2+ Hydrogen peroxide cation 2BgC2h
721 H2O2+ Hydrogen peroxide cation 2A1C2v
722 H2OO water oxide   
723 HOSH hydrogen thioperoxide   
724 H2S2 Disulfane 1AC2
725 H2S2+ hydrogen disulfide cation 2BgC2h
726 H2Se2 hydrogen diselenide   
727 CH2OH Hydroxymethyl radical 2AC1
728 CH2OH+ hydroxymethyl cation 1A'Cs
729 CH3O Methoxy radical 2A'C1
730 CH3O- methoxy anion 1A1C3v
731 CH3O+ Methoxy cation 3A1C3v
732 CH3S thiomethoxy 2A'C3v
733 H2CSH+ Thioformaldehyde, protonated 1A'Cs
734 NH2OH hydroxylamine 1A'Cs
735 NH2OH+ Hydroxylamine cation   
736 NH3O Ammonia Oxide 1A1C3v
737 H2POH Phosphinous acid 1A1'CS trans
738 H2POH Phosphinous acid 1A1'CS cis
739 H3PO Phosphine oxide 1A1C3v
740 NH2SH Thiohydroxylamine   
741 NH2SH Thiohydroxylamine   
742 NH3S sulfidoazane   
743 H3O2+ hydrogen peroxide, protonated 1A'Cs
744 CH3OH Methyl alcohol 1A'Cs
745 CH3OH- Methyl alcohol anion 2A'Cs
746 CH3OH- Methyl alcohol anion 2A'CS eclipsed
747 CH3OH+ Methyl alcohol cation 2A"Cs
748 CH3OH+ Methyl alcohol cation 2AC1
749 CH3SH Methanethiol 1A'Cs
750 CH3SH+ Methanethiol cation 2A"Cs
751 SiH3OH silanol   
752 CH3SeH Methane selenol 1A'Cs
753 NH2OH2+ protonated hydroxylamine   
754 NH3OH+ N-protonated hydroxylamine   
755 H2OH2O water dimer 1A'Cs
756 CH3OH2+ Methanol, protonated 1A'Cs
757 CH3SH2+ protonated methylsulfide 1A'Cs
758 H2ONH3 Water Ammonia Dimer 1A'C1
759 H5O2+ Dihydroxonium ion 1AC2
760 LiF lithium fluoride 1ΣC∞v
761 LiCl lithium chloride 1ΣC∞v
762 LiCl- lithium chloride anion 2ΣC∞v
763 LiCl+ lithium chloride cation 2ΠC∞v
764 NaF sodium fluoride 1ΣC∞v
765 NaF- sodium fluoride anion 2ΣC∞v
766 NaF+ sodium fluoride cation 2ΣC∞v
767 KF Potassium Fluoride 1ΣC∞v
768 NaCl Sodium Chloride 1ΣC∞v
769 NaCl- sodium chloride anion 2ΣC∞v
770 NaCl+ sodium chloride cation 2ΠC∞v
771 KCl Potassium Chloride 1ΣC∞v
772 CuF Copper monofluoride 1ΣC∞v
773 LiBr Lithium Bromide 1ΣC∞v
774 LiBr- lithium bromide anion 2ΣC∞v
775 LiBr+ lithium bromide cation 2ΠC∞v
776 CuCl Copper monochloride 1ΣC∞v
777 NaBr Sodium Bromide 1ΣC∞v
778 NaBr- sodium bromide anion 2ΣC∞v
779 NaBr+ sodium bromide cation 2ΠC∞v
780 KBr Potassium Bromide 1ΣC∞v
781 LiF- lithium fluoride anion 2ΣC∞v
782 LiF+ lithium fluoride cation 2ΠC∞v
783 BeF Beryllium monofluoride 2ΣC∞v
784 BeF- Beryllium monofluoride anion 1ΣC∞v
785 BeF+ Beryllium monofluoride cation 1ΣC∞v
786 BeCl beryllium monochloride 2ΣC∞v
787 MgF Magnesium monofluoride 2ΣC∞v
788 MgF- magnesium fluoride anion 1ΣC∞v
789 MgF+ magnesium fluoride cation 1ΣC∞v
790 CaF Calcium monofluoride 2ΣC∞v
791 MgCl magnesium monochloride 2ΣC∞v
792 MgCl- magnesium monochloride anion 1ΣC∞v
793 MgCl+ magnesium monochloride cation 1ΣC∞v
794 CaCl calcium monochloride 2ΣC∞v
795 TiCl Titanium Monochloride 4ΣC∞v
796 ZnF Zinc monofluoride 2ΣC∞v
797 ZnF- Zinc monofluoride anion 1ΣC∞v
798 ZnCl Zinc monochloride 2ΣC∞v
799 CaBr Calcium monobromide   
800 BeCl- beryllium monochloride anion 1ΣC∞v
801 BeCl+ beryllium monochloride cation 1ΣC∞v
802 BF Boron monofluoride 1ΣC∞v
803 BF- Boron monofluoride anion 2ΠC∞v
804 BF+ Boron monofluoride cation 2ΣC∞v
805 AlF Aluminum monofluoride 1Σ+C∞v
806 AlF- Aluminum monofluoride anion 2ΠC∞v
807 AlF+ Aluminum monofluoride cation 2ΣC∞v
808 BCl boron monochloride 1ΣC∞v
809 BCl- boron monochloride anion 2ΠC∞v
810 BCl+ boron monochloride cation 2ΣC∞v
811 AlCl Aluminum monochloride 1ΣC∞v
812 AlCl- aluminum monochloride anion 2ΠC∞v
813 AlCl+ aluminum monochloride cation 2ΣC∞v
814 ScF Scandium monofluoride 1ΣC∞v
815 ScF Scandium monofluoride 3ΔC∞v
816 BBr Boron monobromide 1ΣC∞v
817 GaF Gallium monofluoride 1ΣC∞v
818 GaF+ Gallium monofluoride cation 2ΣC∞v
819 AlBr Aluminum monobromide   
820 GaCl Gallium monochloride 1ΣGC∞v
821 GaCl+ Gallium monochloride cation 2ΣC∞v
822 GaBr Gallium monobromide   
823 CF Fluoromethylidyne 2ΠC∞v
824 CF- carbon monofluoride anion 3ΣC∞v
825 CF- carbon monofluoride anion 1ΣC∞v
826 CF+ carbon monofluoride cation 1ΣC∞v
827 CCl carbon monochloride 2ΠC∞v
828 CCl- carbon monochloride anion 3ΣC∞v
829 CCl+ carbon monochloride cation 1ΣC∞v
830 SiF silicon monofluoride 2ΠC∞v
831 SiF- silicon monofluoride anion 3ΣC∞v
832 SiF- silicon monofluoride anion 1ΣC∞v
833 SiF+ silicon monofluoride cation 1ΣC∞v
834 SiCl Clorosilylidyne 2ΠC∞v
835 SiCl- silicon monochloride anion 3ΣC∞v
836 SiCl+ silicon monochloride cation 1ΣC∞v
837 CBr Carbon monobromide 2ΠC∞v
838 GeF Germanium monofluoride 2ΠC∞v
839 GeF+ Germanium monofluoride cation 1ΣC∞v
840 GeCl Germanium monochloride 2ΠC∞v
841 GeCl+ Germanium monochloride cation   
842 SiBr Silicon monobromide 2ΠC∞v
843 SiBr+ Silicon monobromide cation   
844 NF nitrogen fluoride 3ΣC∞v
845 NF nitrogen fluoride 1ΣC∞v
846 NF- nitrogen monofluorine anion 2ΠC∞v
847 NF+ nitrogen monofluoirde cation 2ΠC∞v
848 NCl nitrogen monochloride 3ΣC∞v
849 NCl nitrogen monochloride 1ΣC∞v
850 NCl- nitrogen monochloride anion 2ΠC∞v
851 NCl+ nitrogen monochloride cation 2ΠC∞v
852 PF phosphorus monofluoride 3ΣC∞v
853 PF phosphorus monofluoride 1ΔC∞v
854 PF phosphorus monofluoride 1ΣC∞v
855 PF- phosphorus monofluoride anion 2ΠC∞v
856 PF+ phosphorus monofluoride cation 2ΠC∞v
857 PCl phosphorus chloride 3ΣC∞v
858 PCl phosphorus chloride 1ΣC∞v
859 PCl- phosphorus monochloride anion 2ΠC∞v
860 PCl+ phosphorus monochloride cation 2ΠC∞v
861 AsF Arsenic monofluoride 3ΣC∞v
862 AsF Arsenic monofluoride 1ΔC∞v
863 AsF Arsenic monofluoride 1ΣC∞v
864 NBr nitrogen monobromide 3Σ-C∞v
865 AsCl Arsenic monochloride 3ΣC∞v
866 PBr Phosphorus monobromide   
867 FO Oxygen monofluoride 2ΠC∞v
868 FO- flourine oxide anion 1ΣC∞v
869 FO+ fluorine monoxide cation 3ΣC∞v
870 ClO Monochlorine monoxide 2ΠC∞v
871 ClO- chlorine monoxide anion 1ΣC∞v
872 ClO+ chlorine monoxide cation 3ΣC∞v
873 ClO+ chlorine monoxide cation 1ΣC∞v
874 SF Monosulfur monofluoride 2ΠC∞v
875 SF- sulfur monofluoride anion 1ΣC∞v
876 SF+ sulfur monofluoride cation 3ΣC∞v
877 SF+ sulfur monofluoride cation 1ΣC∞v
878 SCl sulfur monochloride 2ΠC∞v
879 SCl- sulfur monochloride anion 1ΣC∞v
880 SCl+ sulfur monochloride cation 3ΣgC∞v
881 SCl+ sulfur monochloride cation 1ΣC∞v
882 BrO Bromine monoxide 2ΠC∞v
883 BrO- Bromine monoxide anion 1ΣC∞v
884 BrO+ Bromine monoxide cation   
885 SeF Selenium monofluoride 2ΠC∞v
886 SBr Sulfur monobromide radical   
887 SBr+ Sulfur monobromide cation   
888 SeCl Selenium monochloride 2ΠC∞v
889 SeBr Selenium monobromide   
890 BrCl Bromine monochloride 1ΣC∞v
891 F2 Fluorine diatomic 1ΣgD∞h
892 F2- flourine diatomic anion 2ΣuD∞h
893 F2+ flourine diatomic cation 2ΠgD∞h
894 ClF Chlorine monofluoride 1Σ+C∞v
895 ClF- clorine monofluoride anion 2ΣC∞v
896 ClF+ clorine monofluoride cation 2ΠC∞v
897 Cl2 Chlorine diatomic 1ΣgD∞h
898 Cl2- chlorine diatomic anion 2ΣuD∞h
899 Cl2+ chlorine diatomic cation 2ΠgD∞h
900 BrF Bromine monofluoride 1ΣC∞v
901 BrF- bromine fluoride anion 2ΣC∞v
902 BrF+ bromine fluoride cation 2ΠC∞v
903 BrCl- bromine chloride anion 2ΣC∞v
904 BrCl+ bromine chloride cation 2ΠC∞v
905 IF Iodine monofluoride 1ΣC∞v
906 Br2 Bromine diatomic 1ΣgD∞h
907 Br2- bromine diatomic anion 2ΣuD∞h
908 Br2+ bromine diatomic cation 2ΠgD∞h
909 ICl Iodine monochloride 1ΣC∞v
910 IBr Iodine monobromide 1ΣC∞v
911 I2 Iodine diatomic 1ΣgD∞h
912 HCF Fluoromethylene 1A'Cs
913 HCF Fluoromethylene 3A"Cs
914 HCCl Chloromethylene 1A'Cs
915 HCCl Chloromethylene 3A"Cs
916 HCCl Chloromethylene 3ΣC∞v
917 HSiF fluorosilylene   
918 HSiCl Chlorosilylene   
919 HSiBr monobromosilylene   
920 CHBr bromomethylene 1A'Cs
921 CHBr bromomethylene 3A"Cs
922 HOF Hypofluorous acid 1A'Cs
923 DOCl Hypochlorous acid-d 1A'Cs
924 HOCl hypochlorous acid 1A'Cs
925 HOCl+ hypochlorous acid cation   
926 HOBr Hypobromous acid 1A'Cs
927 HOBr+ Hypobromous acid cation 2A"Cs
928 F2H+ Fluorine, protonated 1A'Cs
929 FHF- Hydrogen difluoride anion 1ΣgD∞h
930 ClFH+ Chlorine fluoride, F-protonated   
931 FClH+ Chlorine fluoride, Cl-protonated   
932 Cl2H+ Chlorine, protonated 1A'Cs
933 CH2Br bromomethyl radical 2A'Cs
934 CH2Br bromomethyl radical   
935 CH2F fluoromethyl radical 2ACs
936 CH2F+ fluoromethyl cation   
937 CH2Cl+ chloromethyl cation   
938 CH2Cl chloromethyl radical 2A'Cs
939 CH2Cl chloromethyl radical 2B1C2v
940 NH2F monofluoroamine 1A'Cs
941 NH2Cl chloramine 1A'Cs
942 H2F2 Hydrogen fluoride dimer 1AgCs
943 CH3F+ methyl fluoride cation   
944 CD3F methylfluoride-d3 1A1C3v
945 CH3F Methyl fluoride 1A1C3v
946 CD3Cl methyl chloride d3 1A1C3v
947 CH3Cl Methyl chloride 1A1C3v
948 CH3Cl+ Methyl chloride cation   
949 SiH3F monofluorosilane 1A1C3v
950 SiH3Cl chlorosilane 1A1C1
951 CH3Br methyl bromide 1A1C3v
952 GeH3F monofluorogermane   
953 GeH3Cl monochlorogermane   
954 SiH3Br bromosilane 1A1C3v
955 CH3I methyl iodide 1A1C3v
956 NH3Cl+ protonated monochloroammonia   
957 CH3ClH+ methyl chloride, protonated   
958 NH4Cl Ammonium chloride   
959 LiNe+ Lithium Neon cation   
960 Ne2 Neon diatomic 1ΣgD∞h
961 Ne2+ Neon diatomic cation 2ΣuD∞h
962 Ar2 Argon diatomic 1SgD∞h
963 Ar2+ Argon diatomic cation 2ΣuD∞h
964 C3 carbon trimer 1ΣgD∞h
965 C3 carbon trimer 1A1C2v
966 C3+ carbon trimer cation 2ΣuD∞h
967 C3+ carbon trimer cation 2B2C2v
968 SiC2 Silicon dicarbide   
969 C3H3 cyclopropenyl radical 2A'Cs
970 C3H3 Propargyl radical 2B1Cs
971 C3H3- Propargyl anion 1A'Cs
972 C3H3+ cyclopropenyl cation 1A1D3h
973 C3H3+ Propargyl cation 1A1C2v
974 C3H4 cyclopropene 1A1C2v
975 CH2CCH2 allene 1A1D2d
976 CH3CCH propyne 1A'C3v
977 C3H5 Allyl radical 2A2C2v
978 C3H5+ Allyl cation 1A1C2v
979 CH3CHCH 1-propenyl radical 2A'Cs
980 Zn(CH3)2 dimethyl zinc 1A1'D3h
981 C3H6 Cyclopropane 1A1'D3h
982 CH2CHCH3 Propene 1A'Cs
983 C3H7 n-Propyl radical 2A"C1
984 C3H7+ cyclopropane, protonated   
985 CH3CHCH3 Isopropyl radical 2AC2
986 CH3CHCH3+ Isopropyl cation 1AC2
987 C3H8 Propane 1A1C2v
988 SiH2(CH3)2 dimethylsilane 1A1C2v
989 Si3H8 trisilane   
990 LiCN lithium cyanide 1ΣC*V LiCN
991 LiCN lithium cyanide 1A'Cs
992 LiCN lithium cyanide 1ΣC*V LiNC
993 NaCN Sodium Cyanide 1ΣC∞v
994 NaCN Sodium Cyanide 1ACs
995 NaCN Sodium Cyanide 1ΣC∞v
996 KCN Potassium cyanide 1ΣC∞v
997 KCN Potassium cyanide 1ΣC∞v
998 KCN Potassium cyanide 1A'Cs
999 ZnCN Zinc monocyanide 2ΣC∞v
1000 ZnNC Zinc isocyanide 2ΣC∞v
1001 AlCN Aluminum monocyanide   
1002 AlNC Aluminum isocyanide   
1003 CN2 3H-Diazirin-3-ylidene 1A1C2v
1004 CNN Diazocarbene   
1005 NCN Cyanoimidogen 3ΣgD∞h
1006 NCN Cyanoimidogen 1ΣgD∞h
1007 N3 azide radical 2ΠgD∞h
1008 N3- azide anion 1ΣGD∞h
1009 N3+ azide cation 3ΣgD∞h
1010 N3+ azide cation 3ΣC∞v
1011 HCCN cyanomethylene 3ΣC∞v
1012 HN3 hydrogen azide 1A'Cs
1013 HN3+ Hydrazoic acid cation   
1014 HNCNH diiminomethane 1AC2
1015 CH2N2 diazirine 1A1C2v
1016 CH2NN diazomethane 1A1C2v
1017 NH2CN cyanamide 1A'Cs
1018 NH2CN cyanamide 1A1C2v
1019 HNNNH+ 1,2-Triazadienium   
1020 NH2NN+ hydrazoic acid, protonated   
1021 CH3CN Acetonitrile 1A1C3v
1022 CH3CN- acetonitrile anion 2EC3v
1023 CH3CN- acetonitrile anion 2A'Cs
1024 CH3CN+ Acetonitrile cation 2EC3v
1025 CH3CN+ Acetonitrile cation 2A"Cs
1026 CH3NC methyl isocyanide 1A1C3v
1027 CHNCH2 2H-Azirine   
1028 CHNHCH 1H-Azirine   
1029 H2CCNH Ethenimine   
1030 H2CNCH methyleneaminomethylene   
1031 HCCNH2 Ethynamine   
1032 HCNCH2+ 2H-Azirine cation   
1033 HNCNH2+ diiminomethane, protonated 1A'Cs
1034 NCNH3+ Cyanamide, protonated 1A1C3v
1035 NH2CNH+ cyanamide, cn protonated   
1036 NH3CN+ cyanamide, amine protonated   
1037 CH2CHNH vinylazine 2A"CS cis
1038 CH2CHNH vinylazine 2A"CS trans
1039 CH3CHN methylmethaniminyl radical 2A'Cs
1040 NHCHNH2 aminomethanimine 1AC1
1041 C2H5N Aziridine 1A'C1
1042 CH2CHNH2 aminoethene 1AC1
1043 CH2NCH3 N-methylmethanimine 1A'Cs
1044 CH3CHNH ethanimine 1A'CS NH up
1045 CH3CHNH ethanimine 1A'CS NH down
1046 C2H5NH+ Protonated Aziridine 1A1C2v
1047 C2H6N+ aziridine, protonated 1A1C2v
1048 NH2CH2NH2 diaminomethane 1A1C2v
1049 CH3CH2NH2 Ethylamine 1A'Cs
1050 CH3CH2NH2 Ethylamine   
1051 CH3NHCH3 Dimethylamine 1A'Cs
1052 CH3PHCH3 dimethylphosphine 1A'Cs
1053 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1054 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1055 Li2O dilithium oxide 1ΣgD∞h
1056 Li2O+ dilithium oxide cation 2ΠD∞h
1057 Li2S dilithium sulfide 1ΣGD∞h
1058 Li2S dilithium sulfide 1A1C2v
1059 Na2O disodium monoxide 1ΣgLinear
1060 Na2O disodium monoxide 1A1C2v
1061 Na2S Sodium sulfide   
1062 Na2S Sodium sulfide   
1063 LiO2 Lithium dioxide   
1064 NaO2 Sodium superoxide   
1065 CCO Dicarbon monoxide 3ΣC∞v
1066 CCO Dicarbon monoxide 1ΠC∞v
1067 CNO- fulminate 1ΣC∞v
1068 NCO isocyanato radical 2ΠC∞v
1069 NCO- cyanate 1ΣC∞v
1070 SCN thiocyanato radical 2ΠC∞v
1071 SCN- thiocyanide anion 1ΣC∞v
1072 BO2 Boron dioxide 2A'D∞h
1073 BO2- Boron dioxide anion 1ΣgD∞h
1074 BO2+ Boron dioxide cation 3ΣgD∞h
1075 BO2+ Boron dioxide cation 1ΠgD∞h
1076 N2O Nitrous oxide 1ΣC∞v
1077 N2O- Nitrous oxide anion 2A'Cs
1078 N2O+ Nitrous oxide cation 2ΠC∞v
1079 NNS Nitrogen sulfide 1ΣC∞v
1080 PPO Phosphorus oxide phosphide 1ΣC∞v
1081 CO2 Carbon dioxide 1ΣgD∞h
1082 CO2- Carbon dioxide anion 2A1C2v
1083 CO2+ Carbon dioxide cation 2ΠgD∞h
1084 CO2+ Carbon dioxide cation 2ΠC∞v
1085 OCS Carbonyl sulfide 1ΣC∞v
1086 OCS+ Carbonyl sulfide cation 2ΠC∞v
1087 SiO2 silicon dioxide 1ΣgD∞h
1088 CS2 Carbon disulfide 1ΣgD∞h
1089 CS2- Carbon disulfide anion 2A1C2v
1090 CS2+ Carbon disulfide cation 2ΠD∞h
1091 TiO2 Titanium dioxide 1A1C2v
1092 SiS2 Silicon disulfide 1ΣGD∞h
1093 GeO2 Germanium dioxide 1ΣgD∞h
1094 OCSe Carbonyl selenide 1ΣC∞v
1095 SCSe Carbon sulfide selenide   
1096 GeS2 Germanium disulfide 1ΣGD∞h
1097 NO2 Nitrogen dioxide 2A1C2v
1098 NO2- Nitrogen dioxide anion 1A1C2v
1099 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1100 NSO sulfinyl amidogen   
1101 PO2 Phosphorus dioxide 2A1C2v
1102 PO2- Phosphorus dioxide anion 1A1C2v
1103 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1104 SNO Nitrogen oxide sulfide   
1105 AsO2 Aresenic dioxide 2A1C2v
1106 O3 Ozone 1A1Cs
1107 O3- Ozone anion 2B1C2v
1108 O3- Ozone anion  Cs
1109 O3+ Ozone cation 2A1C2v
1110 SO2 Sulfur dioxide 1A1C2v
1111 SO2- Sulfur dioxide anion 2B1C2v
1112 SO2+ Sulfur dioxide cation 2A1C2v
1113 SSO Disulfur monoxide 1A'Cs
1114 S3 Sulfur trimer 1A1C2v
1115 S3 Sulfur trimer   
1116 S3- Sulfur trimer anion 2B1C2v
1117 S3+ Sulfur trimer cation 2B2C2v
1118 SeO2 Selenium dioxide 1A1C2v
1119 SeO2+ Selenium dioxide cation 2A1C2v
1120 HCCO ketenyl radical 2ΠC∞v
1121 HCCO ketenyl radical 2A"Cs
1122 HCNO fulminic acid 1ΣC∞v
1123 HCNO fulminic acid 1A'Cs
1124 HNCO Isocyanic acid 1A'Cs
1125 HOCN cyanic acid 1A'Cs
1126 HNCS Isothiocyanic acid   
1127 HNCS Isothiocyanic acid   
1128 HSCN thiocyanic acid 1A'Cs
1129 HCO2- formate anion 1A1C2v
1130 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1131 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1132 HCOO formate neutral radical 2A'Cs
1133 HOCO Hydrocarboxyl radical 1A'cis
1134 HOCO Hydrocarboxyl radical 1A'trans
1135 HOCO+ Hydrocarboxyl cation 1A'Cs
1136 HNO2 Nitrous acid 1A'Cs
1137 HNO2+ nitrous acid cation 2A'Cs
1138 O3H+ protonated ozone 1A'Cs
1139 O3H+ protonated ozone   
1140 SO2H+ protonated sulfur dioxide 1A'Cs
1141 C2H2O Oxirene 1A1C2v
1142 C2H2O Oxirene   
1143 CH2CO Ketene 1A1C2v
1144 CH2CO+ Ketene cation 2B1C2v
1145 HCCOH ethynol 1A'Cs
1146 CH2CS Thioketene   
1147 Be(OH)2 Beryllium hydroxide   
1148 Be(OH)2 Beryllium hydroxide   
1149 Be(OH)2 Beryllium hydroxide   
1150 Mg(OH)2 Magnesium dihydroxide 1AgC2h
1151 Mg(OH)2 Magnesium dihydroxide 1AC2
1152 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1153 NH2NO Nitrosamide 1AC1
1154 CH2O2 Dioxirane 1A1C2v
1155 H2COO Dioxymethyl radical 2A'Cs
1156 H2COO+ dioxymethyl cation 2A'Cs
1157 HCOOH Formic acid 1A'Cs
1158 HCOOH Formic acid   
1159 H2O3 Hydrogen trioxide 1AC2
1160 HSSSH trisulfane 1AC2
1161 HSSSH trisulfane 1A'Cs
1162 NaOCH3 Sodium methoxide 1A1C3v
1163 CH2BOH hydroxy(methylene)borane 1A'Cs
1164 BH3CO Borane carbonyl 1A1C3v
1165 CH3BO Borane, methyloxo- 1A1C3v
1166 CH2CHO Vinyloxy radical 2A"Cs
1167 CH2COH+ ketene, protonated   
1168 CH3CO Acetyl radical 2A'Cs
1169 CH3CO- Acetyl anion 1A'Cs
1170 CH3CO+ acetyl cation 1A1C3v
1171 CH2NOH formaldoxime 1A'Cs
1172 CH3NO nitrosomethane 1A'Cs
1173 CHONH2 formamide 1A'Planar
1174 CHONH2 formamide 1ANon-Planar
1175 CNOH3 1,2-oxaziridine 1AC1
1176 HOCHNH hydroxymethylimine 1A'CS H all up
1177 HOCHNH hydroxymethylimine 1A'CS OH down
1178 HOCHNH hydroxymethylimine 1A'CS CH up
1179 CHSNH2 thioformamide   
1180 NHCHSH Methanimidothioic acid   
1181 CH2OOH CH2OOH radical 2AC1
1182 CH3OO methylperoxy radical 2A"Cs
1183 CH3OO- methylperoxy anion 1A'Cs
1184 CH3OO+ methylperoxy cation 1A'Cs
1185 C2H4O Ethylene oxide 1A1C2v
1186 C2H4O+ ethylene oxide cation   
1187 CH2CHOH ethenol 1A'Cs
1188 CH3CHO Acetaldehyde 1A'Cs
1189 CH3CHO+ acetaldehyde cation   
1190 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1191 C2H4S Thiirane 1A1C2v
1192 CH2CHSH Ethenethiol   
1193 CH3CHS Thioacetaldehyde 1A'C1
1194 H2CONH2+ protonated formamide 1A'Cs
1195 NH2CHOH+ Formamide, O-protonated   
1196 CH2(OH)2 methanediol 1AC2
1197 CH3OOH Methyl peroxide 1AC1
1198 CH3SSH Hydrogen methyl disulfide   
1199 HSCH2SH Methanedithiol   
1200 H2OH2CO water formaldehyde dimer 1AC1
1201 C2H4OH+ ethylene oxide, protonated 1A'Cs
1202 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1203 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1204 CH3CH2O Ethoxy radical 2A'Cs
1205 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1206 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1207 CH3OCH2 methoxymethyl radical 2AC1
1208 NH2CH2OH aminomethanol   
1209 CH3CH2OH Ethanol 1A'Cs
1210 CH3OCH3 Dimethyl ether 1A1C2v
1211 CH3CH2SH ethanethiol 1A'Cs
1212 CH3CH2SH ethanethiol 1AC1
1213 CH3SCH3 Dimethyl sulfide 1A1C2v
1214 CH3SCH3+ dimethyl sulfide cation   
1215 CH3SeCH3 dimethylselenide 1A1C2v
1216 CH3OHH2O methanol water dimer 1A'C1
1217 H2OCH3OH water methanol dimer 1AC1
1218 CuF2 Copper difluoride 2ΠgD∞h
1219 ZnF2 Zinc difluoride 1ΣGD∞h
1220 CNF iso cyanogen fluoride 1ΣC∞v
1221 FCN Cyanogen fluoride 1ΣC∞v
1222 ClCN chlorocyanogen 1ΣC∞v
1223 BrCN Cyanogen bromide 1ΣC∞v
1224 FBO Boron monofluoride monoxide   
1225 BeF2 Beryllium fluoride 1ΣgD∞h
1226 MgF2 Magnesium fluoride 1ΣgD∞h
1227 BeCl2 Beryllium chloride 1ΣgD∞h
1228 MgCl2 Magnesium dichloride 1ΣgC2v
1229 CaCl2 Calcium Chloride 1ΣgD∞h
1230 ZnCl2 Zinc dichloride 1ΣGD∞h
1231 BeBr2 Beryllium bromide   
1232 CaBr2 Calcium dibromide   
1233 CaF2 Calcium difluoride 1ΣgC2v
1234 FCO Carbonyl fluoride 2A'Cs
1235 FCO+ Carbonyl fluoride cation 1ΣC∞v
1236 ClCO carbonyl monochloride 2A'Cs
1237 BF2 Boron difluoride radical 2A1C2v
1238 FNO Nitrosyl fluoride 1A'Cs
1239 ClNO Nitrosyl chloride 1A'Cs
1240 FNS Thionitrosyl fluoride 1A'Cs
1241 FSN Thiazyl fluoride 1A'Cs
1242 OPCl Phosphorus oxychloride   
1243 BrNO Nitrosyl bromide 1A'Cs
1244 CF2 Difluoromethylene 1A1D∞h
1245 CF2 Difluoromethylene 3B1C2v
1246 CF2- Difluoromethylene anion 2B1C2v
1247 CF2+ Difluoromethylene cation 2A1C2v
1248 CFCl chlorofluoromethylene 1A'Cs
1249 SiF2 Silicon difluoride 1A1C2v
1250 SiF2 Silicon difluoride 3B1C2v
1251 SiF2+ Silicon difluoride cation 2A1C2v
1252 CCl2 dichloromethylene 1A1C2v
1253 CCl2- dichloromethylene anion 2B1C2v
1254 CCl2+ dichloromethylene cation 2A1C2v
1255 SiCl2 Dichlorosilylene 1A1C2v
1256 GeF2 Germanium difluoride 1A1C2v
1257 GeCl2 Germanium dichloride 1A1C2v
1258 CBr2 dibromomethylene 1A1C2v
1259 CBr2 dibromomethylene 3B1C2v
1260 FOO Dioxygen monofluoride radical 2A"Cs
1261 FOO+ Fluorine dioxide cation   
1262 ClOO chloroperoxy radical 2A"Cs
1263 ClOO+ chloroperoxy cation 1A'Cs
1264 OClO Chlorine dioxide 2B1D∞h
1265 OClO- Chlorine dioxide anion 1A'Cs
1266 OClO+ Chlorine dioxide cation 1A1C2v
1267 ClSO Sulfur chloride oxide 2A"Cs
1268 ClS2 Sulfur chloride 2A"Cs
1269 BrOO Bromine dioxide   
1270 OBrO Bromine dioxide radical 2B1C2v
1271 NF2 Difluoroamino radical 2B1C2v
1272 NF2+ Difluoroamino cation 1A1C2v
1273 PF2 Phosphorus difluoride   
1274 PF2+ Phosphorus difluoride cation   
1275 FClO chlorosyl fluoride 1A'Cs
1276 F2O Difluorine monoxide 1A1C2v
1277 ClOF Chlorine hypofluorite 1A'Cs
1278 SF2 sulfur difluoride 1A1C2v
1279 SF2- sulfur difluoride anion 2A'Cs
1280 SF2- sulfur difluoride anion 2ΠD∞h
1281 SF2+ sulfur difluoride cation 2B1C2v
1282 Cl2O Dichlorine monoxide 1A1C2v
1283 SCl2 Sulfur dichloride 1A1C2v
1284 SeF2 Selenium difluoride   
1285 BrOCl Bromine hypochlorite 1A'Cs
1286 SeCl2 Selenium Dichloride   
1287 SBr2 Sulfur dibromide   
1288 SeBr2 Selenium dibromide   
1289 BrOBr Bromine oxide 1A1C2v
1290 F3- trifluoride anion 1ΣgD∞h
1291 Cl3- trichloride anion 1ΣgD∞h
1292 Br3- tribromide anion   
1293 SFCl Sulfur chloride fluoride   
1294 HCCF Fluoroacetylene 1ΣC∞v
1295 HCCF+ fluoroacetylene cation 2ΠC∞v
1296 HCCCl Chloroacetylene 1ΣC∞v
1297 HCCBr bromoacetylene 1ΣC∞v
1298 HFCO formyl fluoride 1A'Cs
1299 HFCO+ formyl fluoride cation 2A'Cs
1300 COHCl Formyl chloride 1A'Cs
1301 COHBr Formyl bromide 1A'Cs
1302 BHF2 Difluoroborane 1A1C2v
1303 BHCl2 Borane, dichloro- 1A1C2v
1304 CHCl2 dichloromethyl radical 2B1C2v
1305 CHCl2 dichloromethyl radical 2A'Cs
1306 CHF2 difluoromethyl radical 2ACs
1307 CHF2+ difluoromethyl cation   
1308 CHFCl Chlorofluoromethyl radical   
1309 CHFCl+ Chlorofluoromethyl cation   
1310 CHCl2+ dichloromethyl cation   
1311 CHBr2 dibromomethyl radical   
1312 HOClO Chlorous acid 1AC1
1313 HOClO Chlorous acid 1A'Cs
1314 NHF2 difluoramine   
1315 NHCl2 dichloroamine   
1316 CH2F2 Methane, difluoro- 1A1C2v
1317 CH2FCl fluorochloromethane 1A'Cs
1318 SiH2F2 difluorosilane   
1319 CH2Cl2 Methylene chloride 1A1C2v
1320 CH2BrF Methane, bromofluoro- 1A'Cs
1321 CH2BrCl Methane, bromochloro- 1A'Cs
1322 CH2Br2 dibromomethane 1A1C2v
1323 SiH2Cl2 dichlorosilane 1A1C2v
1324 CH3MgBr Methyl Magnesium Bromide   
1325 CH2CHF Ethene, fluoro- 1A'Cs
1326 CH2CHF+ fluoroethene cation 2A"Cs
1327 C2H3Cl Ethene, chloro- 1A'Cs
1328 C2H3Br vinyl bromide 1A'Cs
1329 CH2FOH fluoromethanol   
1330 CH3OCl methyl hypochlorite 1A'Cs
1331 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1332 CHClCH3 1-chloroethyl radical 2AC1
1333 C2H5F fluoroethane 1A'Cs
1334 CH3CH2Cl Ethyl chloride 1A'Cs
1335 C2H5Br Ethyl bromide 1A'Cs
1336 KrF2 Krypton difluoride 1ΣGD∞h
1337 B4H10 Tetraborane(10) 1A1C2v
1338 C4 Carbon tetramer 3ΣgD∞h
1339 C4 Carbon tetramer   
1340 C4+ Carbon tetramer cation 2ΠgD∞h
1341 C4H2 Diacetylene 1ΣgD∞h
1342 C4H2+ diacetlyene cation 2ΠgD∞h
1343 C2H3CCH 1-Buten-3-yne 1A'C1
1344 C4H4 cyclobutadiene 1AgD2h
1345 C4H4 cyclobutadiene 1A1gD4h
1346 C4H4 Tetrahedrane   
1347 H2CCCCH2 Butatriene 1AgD2h
1348 C4H6 1-Methylcyclopropene 1AC1
1349 C4H6 Cyclobutene 1A1C2v
1350 C4H6 Methylenecyclopropane 1A1C2v
1351 CH2CCHCH3 1,2-Butadiene 1A'C1
1352 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1353 CH2CHCHCH2 1,3-Butadiene 1AC2
1354 CH3CCCH3 2-Butyne 1A1'D3h
1355 CHCCH2CH3 1-Butyne 1A'Cs
1356 CH3CHCHCH2 methylallyl radical 2A"Cs
1357 C4H8 methylcyclopropane 1A'Cs
1358 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1359 CH2CHCH2CH3 1-Butene 1AC1
1360 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1361 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1362 Al(CH3)3 trimethyl aluminum 1A'C3h
1363 C(CH3)3 Tert-butyl radical 2A"C3v
1364 CH2CH(CH3)2 Isobutyl radical 2A'C1
1365 CH3CHCH2CH3 2-Butyl radical 1AC1
1366 CH3CH(CH3)CH3 Isobutane 1A1C3v
1367 CH3CH2CH2CH3 Butane 1AgAnti
1368 CH3CH2CH2CH3 Butane 1AGauche
1369 SiH(CH3)3 trimethylsilane 1A1C3v
1370 Li3N trilithium nitride 1A'D3h
1371 Li3N trilithium nitride 1A1C3v
1372 C2N2 Cyanogen 1ΣgD∞h
1373 C2N2+ Cyanogen cation 2ΠgD∞h
1374 P4 Phosphorus tetramer 1A1Td
1375 As4 Arsenic tetramer 1A1Td
1376 HCCCN Cyanoacetylene 1ΣC∞v
1377 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1378 H2CNCN cyanamide, methylene   
1379 HNCCNH Ethenediimine   
1380 C3H3N acrylonitrile 1A'Cs
1381 C3H3N+ acrylonitrile cation 2A"Cs
1382 CH3N3 methyl azide 1A'Cs
1383 NH2CCNH2 Diaminoacetylene 1AC2
1384 NH2CH2CN Aminoacetonitrile 1A'Cs
1385 CH3NHN2+ methyl azide, protonated 1AC1
1386 C2H5CN ethyl cyanide 1A'Cs
1387 CH5N3 Guanidine 1AC1
1388 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1389 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1390 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1AC2
1391 H2NCHCHNH2 diaminoethylene   
1392 CH6N3+ guanidinium 1A1'D3h
1393 CH6N3+ guanidinium 1A1D3
1394 C3H7N Cyclopropylamine 1A'C1
1395 CH7N3 triaminomethane   
1396 C4H8 cyclobutane 1A1D2d
1397 C2H8N2 Ethylenediamine 1AgC2h
1398 CH3NHNHCH3 dimethyl hydrazine 1AC2
1399 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1400 N(CH3)3 Trimethylamine 1A1C3v
1401 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1402 P(CH3)3 trimethylphosphine 1A1C3v
1403 N(SiH3)3 trisilylamine   
1404 As(CH3)3 trimethyl arsine 1A1C3v
1405 (CH3)3NH+ protonated trimethyl amine   
1406 C3H7NH3+ n-propylamine, protonated 1A'Cs
1407 Na2O2 disodium dioxide   
1408 K2O2 dipotassium dioxide   
1409 C3O Tricarbon monoxide 1ΣC∞v
1410 B2O2 Diboron dioxide 1ΣgD∞h
1411 ONNO NO dimer 1Agtrans C2H
1412 ONNO NO dimer 1A1cis C2V
1413 S2N2 Disulfur dinitride 1AGD2h
1414 CO3-- carbonate 1A1'D3h
1415 CS3-- Carbonotrithioate   
1416 NO3 Nitrogen trioxide 2A1'all bonds equal
1417 NO3- nitrate anion 1A1'D3h
1418 NO3+ nitrogen trioxide cation 1A1C2v
1419 NO3+ nitrogen trioxide cation 1A1'D3h
1420 SO3 Sulfur trioxide 1A1'D3h
1421 SO3- Sulfur trioxide anion 2A1pyramidal
1422 SO3- Sulfur trioxide anion 2A2"planar
1423 SO3-- Sulfate dianion   
1424 SO3+ Sulfur trioxide cation 2A2'D3h
1425 SeO3 selenium trioxide 1A1'D3h
1426 SeO3 selenium trioxide 1A1C2v
1427 S4 Sulfur tetramer   
1428 S4 Sulfur tetramer   
1429 S4 Sulfur tetramer   
1430 HCO3- bicarbonate anion 1A'Cs
1431 HCO3- bicarbonate anion   
1432 HNO3 Nitric acid 1A'Cs
1433 HSO3 Hydroxysulfonyl radical 2AC1
1434 NH2NO2 nitramide 1A'Cs
1435 C3H2O Propadienal   
1436 C3H2O Propadienal   
1437 C2H2O2 Ethanedial 1AgC2h
1438 C2H2O2+ Ethanedial cation 2AGC2h
1439 H2CO3 Carbonic acid 1A1C2v
1440 H2NO3+ Nitric Acid, Protonated 1A1C2v
1441 H2SO3 Sulfurous acid 1A'Cs
1442 CH3NCO methylisocyante   
1443 HOCH2CN cyanomethanol   
1444 CH3COO- acetate anion 1A'eclipsed
1445 CH3NO2 Methane, nitro- 1A'Cs
1446 CH3ONO Methyl nitrite 1A'C1
1447 NH2COOH Carbamic acid 1A'Cs
1448 NH2COOH Carbamic acid 1AC1
1449 H3BO3 Boric acid 1A'C3h
1450 H3AlO3 Aluminum hydroxide   
1451 H3CO3+ carbonic acid, protonated 1A'C3h
1452 C3H4O 2-Propyn-1-ol 1A'Cs
1453 C3H4O allenol 1A'Cs
1454 C3H4O Cyclopropanone 1A1C2v
1455 C3H4O Methylketene 1A'Cs
1456 CH2CHCHO Acrolein 1A'Cs
1457 CH2CHCHO Acrolein   
1458 NH2CONH2 Urea 1AC2
1459 NH2CONH2 Urea 1A'Cs
1460 NH2CONH2 Urea 1A1C2v
1461 NH2CONH2+ Urea cation 2A2C2
1462 NH2CSNH2 Thiourea 1AC2
1463 C2H4O2 1,3-dioxetane 1AgD2h
1464 C2H4O2 1,3-dioxetane  C2v
1465 CH3COOH Acetic acid 1A'Cs
1466 CH3OCHO methyl formate 1A'Cs
1467 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1468 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1469 NH3COOH+ protonated Carbamic acid 1A'Cs
1470 H2OHCOOH Water formic acid dimer 1 1AC1
1471 H2OHCOOH Water formic acid dimer 2 1AC1
1472 HCOOHH2O Formic acid water dimer 1AC1
1473 HOCH2OOH hydroxy methyl peroxide 1AC1
1474 CH3COCH2 Acetonyl radical 2A"Cs
1475 CH2C(OH)NH2 1-amino vinyl alchohol   
1476 CH3C(OH)=NH Ethaninidic acid   
1477 CH3CHNOH Acetaldoxime 1A'CS trans
1478 CH3CHNOH Acetaldoxime 1A'CS cis
1479 CH3CONH2 Acetamide 1A'C1
1480 HCONHCH3 N-methylformamide 1A'CS cis
1481 HCONHCH3 N-methylformamide 1A'CS trans
1482 CH3CSNH2 Ethanethioamide   
1483 CH5N2O+ urea, N-protonated 1A'Cs
1484 H2NCOHNH2+ urea, protonated 1A'Cs
1485 C2H5OO ethylperoxy radical 2A'Cs
1486 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1487 C3H5OH Cyclopropanol 1AC1
1488 C3H6O 2-Propen-1-ol 1AC1
1489 C3H6O Acetone enol 1A'Cs
1490 C3H6O Oxetane 1A1C2v
1491 C3H6O Oxetane 1A'Cs
1492 C3H6O Propylene oxide 1AC1
1493 CH3CH2CHO Propanal 1A'Cs
1494 CH3COCH3 Acetone 1A1C2v
1495 CH3COCH3 Acetone 3A"Cs
1496 CH3COCH3- acetone anion 2A'Cs
1497 C3H6S Thietane 1A'Cs
1498 C3H6S Thiirane, methyl- 1AC1
1499 CH3CSCH3 Thioacetone 1A1C2v
1500 C2H6O2 1,2-Ethanediol 1AgC2h
1501 CH3OOCH3 dimethylperoxide 1AgC2h
1502 CH3OOCH3 dimethylperoxide 1AC2
1503 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1504 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1505 CH3SSCH3 Disulfide, dimethyl 1AC2
1506 HOCH2CH2NH2 monoethanolamine 1A'Cs
1507 HOCH2CH2NH2 monoethanolamine 1AC1 OH out
1508 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1509 C3H7OH 1-Propanol 1A'Cs
1510 C3H7OH 1-Propanol   
1511 CH3CHOHCH3 Isopropyl alcohol 1AC1
1512 C3H7SH 1-Propanethiol 1A'Cs
1513 CH3CHSHCH3 2-Propanethiol 1A'Cs
1514 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1515 H2OCH3OCH3 water dimethylether dimer 1AC1
1516 Li2F2 Lithium fluoride dimer   
1517 Na2Cl2 Disodium dichloride 1AgC2h
1518 C2F2 difluoroacetylene 1ΣgD∞h
1519 C2Cl2 dichloroacetylene 1ΣgC2h
1520 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1521 FNO2 Nitryl fluoride 1A1C2v
1522 FONO Nitrosyl hypofluorite 1A'CS cis
1523 ClNO2 Nitryl chloride 1A1C2v
1524 ClONO chlorine nitrite 1A'CS cis
1525 BrONO Bromine nitrite 1A'CS trans
1526 BrONO Bromine nitrite 1A'CS cis
1527 N2F2 (Z)-Difluorodiazene 1A1C2v
1528 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1529 CF2O Carbonic difluoride 1A1C2v
1530 CF2O+ Carbonic difluoride cation   
1531 COFCl Carbonic chloride fluoride 1A'Cs
1532 CCl2O Phosgene 1A1C2v
1533 Cl2CS Thiophosgene 1A1C2v
1534 COBr2 Carbonic dibromide 1A1C2v
1535 BF3 Borane, trifluoro- 1A'D3h
1536 BF3- Borane, trifluoro- anion 2A1D3h
1537 BF3- Borane, trifluoro- anion 2A1C3v
1538 BF3+ boron trifluoride cation 2A2'D3h
1539 BF3+ boron trifluoride cation 2B2C2v
1540 BF3+ boron trifluoride cation   
1541 AlF3 Aluminum trifluoride 1A1'D3h
1542 BClF2 Chlorodifluoroborane   
1543 AlF2Cl Aluminum chloride difluoride 1A1C2v
1544 ScF3 Scandium trifluoride 1A1'D3h
1545 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1546 BCl3 Borane, trichloro- 1A1'D3h
1547 BCl3+ Boron Trichloride cation   
1548 GaF3 Gallium trifluoride 1A1'D3h
1549 AlCl3 Aluminum trichloride 1A1'D3h
1550 GaCl3 Gallium trichloride 1A1'D3h
1551 BBr3 Boron tribromide 1A1'D3h
1552 ClO3- chlorate anion 1A1C3v
1553 CF3 Trifluoromethyl radical 2A1C3v
1554 CF3- Trifluoromethyl anion 1A1C3v
1555 CF3+ Trifluoromethyl cation 1A1'D3h
1556 CF2Cl difluorochloromethyl radical   
1557 SiF3 Silicon trifluoride radical 2A1C3v
1558 SiF3+ Silicon trifluoride cation 1A1'D3h
1559 CFCl2 dichlorofluoromethyl radical   
1560 CCl3 Trichloromethyl radical 2A1C3
1561 CCl3- Trichloromethyl anion 1A1C3v
1562 CCl3+ Trichloromethyl cation 1A1'D3h
1563 SiCl3 trichlorosilyl radical 2A1C3v
1564 SiCl3+ trichlorosilyl cation 1A1'D3h
1565 CBr3 tribromomethyl radical   
1566 FOOF Perfluoroperoxide 1AC2
1567 ClO2F Chloryl fluoride 1A'Cs
1568 F2SO Thionyl Fluoride 1A'Cs
1569 ClOOCl Dichlorine dioxide 1AC2
1570 FSSF Difluorodisulfane 1AC2
1571 S2F2 Thio-thionyl fluoride 1A'Cs
1572 SOCl2 thionyl chloride 1A'Cs
1573 SSCl2 Thiothionyl chloride   
1574 SeOCl2 selenium oxychloride 1A'Cs
1575 NF3 Nitrogen trifluoride 1A1C3v
1576 NF3- Nitrogen trifluoride anion 2A1C3v
1577 NF3- Nitrogen trifluoride anion 2ACs
1578 NF3+ Nitrogen trifluoride cation 2A1C3v
1579 PF3 Phosphorus trifluoride 1A1C3v
1580 NCl3 nitrogen trichloride 1A1C3v
1581 AsF3 Arsenic trifluoride 1A1C3v
1582 PCl3 Phosphorus trichloride 1A1C3v
1583 AsCl3 Arsenous trichloride 1A1C3v
1584 NBr3 Nitrogen Tribromide 1A1C3v
1585 PBr3 Phosphorus tribromide 1A1C3v
1586 ClSSCl Disulfur dichloride 1AC2
1587 SF3 Sulfur trifluoride 2A'Cs
1588 SF3 Sulfur trifluoride 2B1C2v
1589 ClF3 Chlorine trifluoride 1A1'D3h
1590 ClF3 Chlorine trifluoride 1A1C2v
1591 BrF3 Bromine trifluoride 1A1C2v
1592 HClO3 Chloric Acid 1A'Cs
1593 HClO3 Chloric Acid 1AC1
1594 CHF3 Methane, trifluoro- 1A1C3v
1595 CHF2Cl difluorochloromethane 1A'Cs
1596 SiHF3 trifluorosilane   
1597 CHFCl2 fluorodichloromethane 1A'Cs
1598 CDCl3 trichloromethane-d 1A1C3v
1599 CHCl3 Chloroform 1A1C3v
1600 CHBrF2 Methane, bromodifluoro- 1A'Cs
1601 SiHCl3 Trichlorosilane 1A1C3v
1602 CHFClBr fluorochlorobromomethane 1AC1
1603 CHBrCl2 Methane, bromodichloro- 1A'Cs
1604 CHBr2F dibromofluoromethane   
1605 CHClBr2 Methane, dibromochloro- 1A'Cs
1606 CHBr3 bromoform 1A1C3v
1607 NF3H+ protonated nitrogen trifluoride 1A1C3v
1608 AsF3H+ Arsenic trifluoride, protonated   
1609 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1610 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1611 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1612 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1613 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1614 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1615 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1616 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1617 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1618 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1619 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1620 CH3COF Acetyl fluoride 1A'NULL
1621 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1622 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1623 CH3COCl Acetyl Chloride 1A'Cs
1624 C2H4F2 1,2-difluoroethane 1AgC2H anti
1625 C2H4F2 1,2-difluoroethane 1AC2 gauche
1626 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1627 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1628 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1629 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1630 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1631 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1632 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1633 CH2BrCH2Cl 1-bromo-2-chloroethane   
1634 CH2BrCH2Cl 1-bromo-2-chloroethane   
1635 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1636 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1637 CH2CHCH2F Allyl Fluoride   
1638 CH2CHCH2F Allyl Fluoride   
1639 CH3CHCHF trans-1-Fluoro-1-propene   
1640 C3H5Cl 1-Propene, 3-chloro- 1AC1
1641 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1642 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1643 CH2FCH2OH 2-fluoroethanol   
1644 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1645 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1646 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1647 CH2FCH2CH3 1-Fluoropropane   
1648 CH3CHFCH3 2-Fluoropropane 1A'Cs
1649 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1650 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1651 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1652 CH3CH2CH2Br n-propyl bromide 1A'Cs
1653 CH3CHBrCH3 i-propyl bromide 1A'Cs
1654 B5H9 pentaborane9   
1655 C5H4 pentatetraene   
1656 C5H5 cyclopentadienyl radical 2E1"D5h
1657 C5H5 cyclopentadienyl radical 2B1C2v
1658 C5H5- cylopentadienyl anion 1A1'D5h
1659 C5H6 1,3-Cyclopentadiene 1A1C2v
1660 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1661 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1662 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1663 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1664 C5H6 Cyclopropylacetylene 1A'C1
1665 C5H6 Propellane 1A1D3h
1666 C5H7 1,3-pentadienyl radical 2B1C2v
1667 C5H7 cyclopentenyl radical 2A2C2v
1668 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1669 C5H8 1,2-Pentadiene 1A'C1
1670 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1671 C5H8 1,3-Pentadiene, (E)- 1A'C1
1672 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1673 C5H8 1,4-Pentadiene 1AC2
1674 C5H8 1-pentyne 1A'Cs
1675 C5H8 2,3-Pentadiene 1AC1
1676 C5H8 Bicyclo[1.1.1]pentane   
1677 C5H8 Cyclobutane, methylene- 1A'Cs
1678 C5H8 Cyclopentene 1A'Cs
1679 C5H8 Ethenylcyclopropane 1A'Cs
1680 C5H10 1-Butene, 2-methyl- 1AC1
1681 C5H10 2-Butene, 2-methyl- 1A'Cs
1682 C5H10 2-Pentene, (E)- 1A'Cs
1683 C5H10 2-Pentene, (Z)- 1AC1
1684 C5H10 Cyclopentane 1AC1
1685 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1686 CH2CHCH2CH2CH3 1-pentene 1AC1
1687 CH2CHCH2CH2CH3 1-pentene 1AC1
1688 C5H11 2-Methylbut-2-yl radical 1AC1
1689 C5H12 Butane, 2-methyl- 1AC1
1690 C5H12 Pentane 1A1C2v
1691 C5H12 Propane, 2,2-dimethyl- 1A1Td
1692 Si(CH3)4 tetramethylsilane 1A1Td
1693 N2O3 Dinitrogen trioxide 1A'Cs
1694 C3H2N2 Malononitrile 1A1Cs
1695 CH2N4 1H-Tetrazole 1A'Cs
1696 C3H3N2 imidazolyl radical 2B1C2v
1697 C3H3N2- imidizolyl anion 1A1C2v
1698 C4H4N pyrrolide radical 2A2C2v
1699 C4H4N- pyrrolide anion 1A1C2v
1700 C3H4N2 1H-Imidazole 1A'Cs
1701 C3H4N2 1H-Pyrazole 1A'Cs
1702 C3H4N2 2H-Imidazole 1A1C2v
1703 C3H4N2 4H-Imidazole 1A'Cs
1704 C4H5N (E)-2-Butenenitrile 1A'Cs
1705 C4H5N (Z)-2-Butenenitrile 1A'Cs
1706 C4H5N 2H-pyrrole 1A'Cs
1707 C4H5N 3H-pyrrole 1A'Cs
1708 C4H5N Cyclopropanecarbonitrile 1A'Cs
1709 C4H5N Pyrrole 1A1C2v
1710 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1711 C4H6N+ pyrrole, beta-protonated 1A'Cs
1712 C4H6N+ pyrrole, protonated 1A1C2v
1713 C3H6N2 3-Aminopropionitrile 1A'Cs
1714 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1715 CH3CH2CH2CN Butanenitrile 1A'Cs
1716 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1717 C5H8 Spiropentane 1A1D2d
1718 C4H9N Cyclobutylamine 1A'Cs
1719 C4H9N Pyrrolidine 1A'Cs
1720 C3H10N2 1,2-Diaminopropane 1AC1
1721 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1722 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1723 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1724 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1725 NH(C2H5)2 diethylamine 1A'Cs
1726 NC4H12+ tetramethyl ammonium cation 1A1Td
1727 C3O2 Carbon suboxide 1ΣGD∞h
1728 C3O2+ Carbon suboxide cation 2ΠUD∞h
1729 B2O3 diboron trioxide   
1730 B2O3 diboron trioxide   
1731 MgCO3 Magnesium Carbonate 1A1C2v
1732 BeCO3 Beryllium Carbonate 1A1C2v
1733 CaCO3 Calcium Carbonate 1A1C2v
1734 ONONO Nitrosyl nitrite 1A1C2v
1735 PO4--- phosphate 1A1Td
1736 SO4-- sulfate 1A1Td
1737 HOONO2 peroxy nitric acid 1AC1
1738 HSO4- bisulfate anion 1A'Cs
1739 C3H2O2 Propiolic acid 1A'Cs
1740 CHOCOOH oxo acetic acid 1A'Cs
1741 CHOOCHO diformyl ether   
1742 H2SO4 Sulfuric acid 1AC1
1743 H2SeO4 Selenic acid 1AC2
1744 C3H3NO Isoxazole 1A'Cs
1745 C3H3NO Oxazole 1A'Cs
1746 C3H3NS Thiazole   
1747 CH3C(O)OO acetyl peroxy radical 1A'Cs
1748 CH3NO3 Methyl nitrate 1A'Cs
1749 H3PO4 Phosphoric Acid 1AC3
1750 C4H4O Furan 1A1C2
1751 C4H4O+ Furan cation 1A1C2
1752 CH3COCCH 3-butyn-2-one 1A'Cs
1753 C4H4S Thiophene 1A1C2v
1754 C4H4Se selenophene   
1755 C3H4O2 β–Propiolactone 1A'Cs
1756 C3H4O2 2-Propenoic acid 1A'Cs
1757 C3H4O2 Methyl glyoxal 1A'Cs
1758 C3H4O2 propanedial 1AC1
1759 C3H4O2 propenalol 1A'Cs
1760 HOCHCCHOH allenediol 1AC2
1761 C2H4O3 1,2,3-trioxolane 1A'Cs
1762 C2H4O3 trioxolane124 1AC2
1763 HOCH2COOH Hydroxyacetic acid 1ACs
1764 CH2CHCONH2 Acrylamide 1ACs
1765 CH3OCH2CN Methoxyacetonitrile 1AC1
1766 CH5N3S Hydrazinecarbothioamide 1AC1
1767 H2NCH2COOH Glycine 1A'Cs
1768 CH3SO2NH2 methanesulfonamide 1A'Cs
1769 C4H6O cis-2-butenal 1ACs
1770 C4H6O Cyclobutanone 1A1C2v
1771 C4H6O Furan, 2,3-dihydro- 1AC1
1772 C4H6O Furan, 2,5-dihydro- 1A1Cs
1773 CH2CHOCHCH2 Vinyl ether 1A1C2v
1774 CH2CHOCHCH2 Vinyl ether 1AC1
1775 CHOCHCHCH3 2-Butenal 1A'Cs
1776 C4H6S Thiophene, 2,3-dihydro- 1AC1
1777 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1778 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1779 CH2CHSCHCH2 Divinyl sulfide   
1780 C2H6N2O Urea, methyl- 1AC1
1781 C3H6O2 1,3-Dioxolane 1AC2
1782 C3H6O2 1,3-Dioxolane 1AC1
1783 CH3CH2COOH Propanoic Acid 1A'Cs
1784 CH3COOCH3 methyl acetate 1A'Cs
1785 HCOOC2H5 Ethyl formate 1A'Cs
1786 C2H6O2S Dimethyl sulfone 1A1C2v
1787 CH3SSSCH3 dimethyl trisulfide 1AC2
1788 C3H7NO dimethylformamide 1A'Cs
1789 C3H7NO Propanamide 1A'C1
1790 C2H3OC2H5 Ethene, ethoxy- 1AC1
1791 C4H8O Cyclobutanol 1A'C1
1792 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1793 CH3COCH2CH3 2-Butanone 1A'Cs
1794 CH3COCH2CH3 2-Butanone 1AC1
1795 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1796 CHOCH2CH2CH3 Butanal 1A'Cs
1797 C4H8S Thiophene, tetrahydro- 1AC1
1798 C3H8O2 1,3-Propanediol 1A1C1
1799 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1800 C3H8O2 Methane, dimethoxy- 1AC2
1801 C3H8O2 Methane, dimethoxy- 1A1C2v
1802 C3H8O2 Propylene glycol 1AC1
1803 C3H8S2 1,3-Propanedithiol 1A1C1
1804 C4H10O 1-Butanol 1A'Cs
1805 C4H10O 1-Butanol 1AC1
1806 C4H10O 1-Propanol, 2-methyl- 1AC1
1807 C4H10O 2-Butanol, (.+/-.)- 1AC1
1808 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1809 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1810 C4H10O Ethoxy ethane 1A1C2v
1811 C4H10O Methyl propyl ether 1AC1
1812 C4H10O Propane, 2-methoxy- 1A'Cs
1813 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1814 C2H5SC2H5 Diethyl sulfide 1A1C2v
1815 C4H9SH 1-Butanethiol   
1816 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1817 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1818 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1819 FNO3 Fluorine nitrate 1A'Cs
1820 ClONO2 Chlorine nitrate 1A'Cs
1821 BrONO2 Bromine nitrate 1A'Cs
1822 TiCl4 Titanium tetrachloride 1A1Td
1823 ClO4- perchlorate anion 1A1Td
1824 BF4- tetrafluoroboron anion 1A1Td
1825 ClFO3 Perchloryl fluoride 1A1Cs
1826 SO2F2 Sulfuryl fluoride 1A1C2v
1827 SO2Cl2 Sulfuryl chloride 1A1C2v
1828 F3NO Nitrogen trifluoride oxide 1A1C3v
1829 F3PO Phosphoryl fluoride 1A1C3v
1830 Cl3PO Phosphoryl chloride 1A1C3v
1831 CF4 Carbon tetrafluoride 1A1Td
1832 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1833 SiF4 Silicon tetrafluoride 1A1Td
1834 CF2Cl2 difluorodichloromethane 1A1C2v
1835 TiF4 Titanium tetrafluoride 1A1Td
1836 CFCl3 Trichloromonofluoromethane 1A1C3v
1837 CF3Br Bromotrifluoromethane 1A1C3v
1838 GeF4 Germanium tetrafluoride 1A1Td
1839 CCl4 Carbon tetrachloride 1A1Td
1840 CCl4+ Carbon tetrachloride cation 2B1C2v
1841 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1842 SiCl4 Silane, tetrachloro- 1A1Td
1843 CBrCl2F bromodichlorofluoromethane   
1844 CF3I trifluoroiodomethane 1A1C3v
1845 CBrCl3 Methane, bromotrichloro- 1A1C3v
1846 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1847 GeCl4 Germanium Tetrachloride 1A1Td
1848 CBr2ClF dibromochlorofluoromethane   
1849 CBr2Cl2 dibromodichloromethane 1A1C2v
1850 CFBr3 fluorotribromomethane 1A1C3v
1851 CBr3Cl tribromochloromethane 1A1C3v
1852 CBr4 Carbon tetrabromide 1A1Td
1853 SiBr4 Silicon tetrabromide 1A1Td
1854 ClOF3 Chlorine trifluoride oxide 1A'Cs
1855 SF4 Sulfur tetrafluoride 1A1C2v
1856 SeF4 Selenium tetrafluoride   
1857 SCl4 Sulfur tetrachloride   
1858 C2HF3 Trifluoroethylene 1A'Cs
1859 C2HF3+ Trifluoroethylene cation 2A"Cs
1860 CHClCCl2 Trichloroethylene 1A'Cs
1861 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1862 HClO4 perchloric acid 1ACs
1863 HSO3F Fluorosulfonic acid 1AC1
1864 CF3OH trifluoromethanol 1A'Cs
1865 CH2ClCCCl 1,3-dichloropropyne   
1866 CHCl2CCH 3,3-dichloropropyne   
1867 CHCl2CHO dichloroacetaldehyde 1AC1
1868 CHCl2CHO dichloroacetaldehyde   
1869 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1870 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1871 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1872 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1873 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1874 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1875 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1876 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1877 SiCl3CH3 methyltrichlorosilane 1A1C3v
1878 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1879 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1880 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1881 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1882 CH2FCH2CH2F 1,3-difluoropropane   
1883 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1884 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1885 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1886 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1887 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1888 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1889 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1890 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1891 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1892 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1893 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1894 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1895 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1896 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1897 C2H2N2O Furazan   
1898 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1899 NH3BF3 Amminetrifluoroboron 1A1C3v
1900 C6H2 hexatriyne 1ΣgD∞h
1901 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1902 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1903 C6H4 Benzyne 1A1C2v
1904 C6H5 phenyl 2A1C2v
1905 C6H5- phenyl anion 1A1C2v
1906 C6H6 Prismane   
1907 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1908 C6H6 2,4-Hexadiyne 1A1'D3h
1909 C6H6 Benzene 1A1gD6h
1910 C6H6 Benzvalene 1A1C2v
1911 C6H6 Dewar Benzene   
1912 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1913 C6H6 Trimethylenecycopropane 1A'D3h
1914 C6H7+ benzene, protonated 1A1C2v
1915 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1916 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1917 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1918 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1919 C6H8 1,4-Cyclohexadiene 1AgC2v
1920 C6H8 3-Methylenecyclopentene 1AC1
1921 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1922 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1923 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1924 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1925 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1926 C6H10 1,4-Hexadiene, (E)- 1AC1
1927 C6H10 1,4-Hexadiene, (Z)- 1AC1
1928 C6H10 1,5-Hexadiene 1AgC2
1929 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1930 C6H10 1-Hexyne 1A'Cs
1931 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1932 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1933 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1934 C6H10 2-Hexyne 1A'C1
1935 C6H10 3-Hexyne 1A1C2v
1936 C6H10 cyclohexene 1AC2
1937 C6H10 Cyclopentene, 1-methyl- 1AC1
1938 C6H10 Cyclopentene, 3-methyl- 1AC1
1939 C6H10 Cyclopentene, 4-methyl- 1AC1
1940 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1941 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1942 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1943 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1944 C6H12 (E)-2-Hexene 1A'Cs
1945 C6H12 (E)-2-Hexene 1AC1
1946 C6H12 (E)-3-methylpent-2-ene 1AC1
1947 C6H12 (E)-hex-3-ene 1AGCi
1948 C6H12 (Z)-3-methylpent-2-ene 1AC1
1949 C6H12 (Z)-hex-2-ene 1AC1
1950 C6H12 (Z)-hex-2-ene 1AC1
1951 C6H12 (Z)-hex-3-ene 1AC2
1952 C6H12 2,3-dimethylbut-1-ene 1A'C2
1953 C6H12 3-methylenepentane 1AC1
1954 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1955 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1956 C6H12 Cyclohexane 1A1gChair
1957 C6H12 Cyclohexane 1Atwist boat
1958 C6H12 Cyclopentane, methyl- 1AC1
1959 C6H12 Ethylcyclobutane 1AC1
1960 C6H12 hex-1-ene 1A'Cs
1961 C6H14 Butane, 2,2-dimethyl- 1A'C1
1962 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1963 C6H14 Hexane 1AgC2h
1964 C6H14 Pentane, 2-methyl- 1AC1
1965 C6H14 Pentane, 3-methyl- 1A'Cs
1966 C4N2 2-Butynedinitrile 1ΣgD∞h
1967 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1968 C4H2N2 Fumaronitrile 1AgC2h
1969 C2H2N4 sym-tetrazine 1AgD2h
1970 C3H3N3 1,3,5-Triazine 1A1'D3h
1971 CH3N5 5-Aminotetrazole 1AC1
1972 C4H4N2 1,3-Diazine 1A1C2v
1973 C4H4N2 Pyrazine 1AgD2h
1974 C4H4N2 Pyridazine 1A1C2v
1975 C4H4N2 Succinonitrile 1AgC2h
1976 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1977 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1978 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1979 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1980 C5H5N Pyridine 1A1C2v
1981 B3N3H6 borazine 1A1'D3h
1982 C6H6 Fulvene 1A1C2v
1983 C5H6N+ Pyridinium 1A1C2v
1984 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1985 C5H7N (E)-2-Pentenenitrile 1A'Cs
1986 C5H7N (E)-3-Pentenenitrile 1AC1
1987 C5H7N (Z)-2-Pentenenitrile 1AC1
1988 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1989 C5H7N Cyclobutanecarbonitrile 1A'Cs
1990 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1991 C5H9N Butanenitrile, 2-methyl- 1AC1
1992 C5H9N Pentanenitrile 1A'Cs
1993 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1994 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1995 C5H11N Cyclopentanamine 1A'Cs
1996 C5H11N Piperidine 1A'NH equatorial
1997 C5H11N Piperidine 1A'NH axial
1998 C4H12N2 1,2-Butanediamine 1AC1
1999 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
2000 Na2CO3 Sodium Carbonate 1A1C2v
2001 C2O4-- oxalate anion 1AgD2h
2002 C2O4-- oxalate anion 1A1D2d
2003 MgSO4 Magnesium Sulfate 1A1C2v
2004 N2O4 Dinitrogen tetroxide 1AgD2d
2005 C3H2O3 vinylene carbonate   
2006 C2H2O4 Oxalic Acid 1AgC2h
2007 C2H3NO3 Oxamic acid 1A'H out
2008 C2H3NO3 Oxamic acid 1A'H in
2009 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
2010 C2H4N2O2 Oxalamide 1AgC2h
2011 C2H4N2S2 Ethanedithioamide 1AGC2h
2012 C2H4CO3 Ethylene carbonate 1A1C2v
2013 C2H4CO3 Ethylene carbonate 1AC2
2014 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
2015 C3H4S3 1,3-Dithiolane-2-thione 1AC1
2016 C2H4O4 Formic acid dimer 1AGC2h
2017 C4H5NO 3-Methylisoxazole 1AC1
2018 C4H5NO Isoxazole, 5-methyl- 1AC1
2019 C4H5NS 4-Methylthiazole 1AC1
2020 C2H5NO3 Nitric acid, ethyl ester 1A'C1
2021 C5H6O 2H-Pyran   
2022 C5H6O 2-methylfuran 1AC1
2023 C5H6O 2-methylfuran 1A'Cs
2024 C5H6O 3-Methylfuran 1A'Cs
2025 C5H6O Pentadienal   
2026 C5H6S Thiophene, 2-methyl- 1A'Cs
2027 C5H6S Thiophene, 3-methyl- 1A'Cs
2028 C4H6O2 γ–Butyrolactone 1AC1
2029 C4H6O2 2,3-Butanedione 1AgC2h
2030 C4H6O2 2-Propenoic acid, methyl ester 1AC1
2031 C4H6O2 Crotonic Acid 1A'Cs
2032 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
2033 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
2034 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
2035 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
2036 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
2037 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
2038 C4H6OS Vinyl sulfoxide 1A'Cs
2039 C4H6OS Vinyl sulfoxide   
2040 CH6N4S Carbonothioic dihydrazide 1AC2
2041 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
2042 C2H6N2O2 Dimethylnitroamine 1AC1
2043 C3H6O3 1,3,5-Trioxane 1A1C1
2044 C3H6S3 1,3,5-Trithiane 1A1C3v
2045 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2046 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2047 C4H7NO 2-Pyrrolidinone 1AC1
2048 C4H7NO Ethoxyacetonitrile 1A'Cs
2049 C4H7NO Methacrylamide 1AC1
2050 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2051 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
2052 C3H7ONO Propyl nitrite 1A'Cs
2053 C3H7ONO Propyl nitrite 1AC1
2054 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2055 CH3CH(NH2)COOH Alanine 1AC1
2056 CH3NHCH2COOH Sarcosine 1AC1
2057 NH2CH2CH2COOH β–alanine 1AC1
2058 NH2COOC2H5 Urethane 1AC1
2059 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2060 C5H8O Cyclopentanone 1AC2
2061 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2062 C5H8O Methyl cyclopropyl ketone 1A'Cs
2063 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2064 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2065 NH2CONHC2H5 Urea, ethyl- 1AC1
2066 C4H8O2 1,3-Dioxane 1A'Cs
2067 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2068 C4H8O2 1,4-Dioxane 1AgC2h
2069 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2070 C4H8O2 Ethyl acetate 1A'Cs
2071 C4H8OS s-Ethyl thioacetate 1AC1
2072 C3H8O3 1,2,3-Propanetriol 1AC1
2073 C3H8O2S (Methylsulfonyl)ethane 1AC1
2074 C4H9NO Butanamide 1AC1
2075 C4H9NO Propanamide, 2-methyl- 1AC1
2076 C5H10O 2-Butanone, 3-methyl- 1AC1
2077 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2078 C5H10O 2-methylbutyraldehyde 1AC1
2079 C5H10O 2-Pentanone 1A'Cs
2080 C5H10O 2-Pentanone 1AC1
2081 C5H10O 3-Pentanone 1A1C2v
2082 C5H10O Cyclopentanol 1AC1
2083 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2084 C5H10O Pentanal 1A'C1
2085 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2086 C5H10S 3-Ethylthio-1-propene 1A'C1
2087 C5H10S Cyclopentanethiol 1AC1
2088 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2089 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2090 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2091 C4H10O2 1,3-Butanediol 1AC1
2092 C4H10O2 1,4-Butanediol 1AgC2h
2093 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2094 C4H10OS Diethyl sulfoxide 1AC1
2095 C4H10S2 1,4-Butanedithiol 1AgC2h
2096 C4H11NO Diethylhydroxylamine 1A'Cs
2097 C5H12O 1-Butanol, 2-methyl- 1AC1
2098 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2099 C5H12O 1-Pentanol 1A'Cs
2100 C5H12O 2-Butanol, 3-methyl- 1AC1
2101 C5H12O 2-Pentanol 1AC1
2102 C5H12O 3-Pentanol 1AC1
2103 C5H12O Butane, 1-methoxy- 1A'Cs
2104 C5H12O Propane, 1-ethoxy- 1A'Cs
2105 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2106 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2107 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2108 C5H12S 1-Pentanethiol 1A'C1
2109 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2110 C5H12S 1-Propanethiol, 2,2-dimethyl-   
2111 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2112 C5H12S Butane, 1-(methylthio)- 1A'Cs
2113 C5H12S Ethyl propyl sulfide 1A'Cs
2114 C5H12S Propane, 2-(ethylthio)- 1A'C1
2115 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2116 C4F2 difluorobutadiyne   
2117 ClCOClCO Oxalyl chloride 1AGC2h
2118 CF3CN Acetonitrile, trifluoro- 1A1C3v
2119 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
2120 B2F4 Diboron tetrafluoride 1AGD2h
2121 B2F4 Diboron tetrafluoride 1A1D2d
2122 B2F4 Diboron tetrafluoride 1AD2
2123 B2Cl4 Diboron tetrachloride 1A1D2
2124 B2Cl4 Diboron tetrachloride 1AC1
2125 C2F4 Tetrafluoroethylene 1AgD2h
2126 C2F4+ Tetrafluoroethylene cation 2B3uD2h
2127 C2ClF3 Ethene, chlorotrifluoro-   
2128 CF2CCl2 difluorodichloroethylene 1A1C2v
2129 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2130 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2131 C2Cl4 Tetrachloroethylene 1AgD2h
2132 C2Br4 tetrabromoethene   
2133 CF3OF Trifluoromethylhypofluorite 1A'Cs
2134 SiF5- silicon pentafluoride anion   
2135 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2136 PF5 Phosphorus pentafluoride 1A1'D3h
2137 AsF5 Arsenic pentafluoride 1A1'D3h
2138 PCl5 Phosphorus pentachloride 1A1'C4v
2139 SF5 Sulfur pentafluoride 2A1C4v
2140 SF5 Sulfur pentafluoride 2A'Cs
2141 SF5+ pentafluoro sulfur cation 1A1'D3h
2142 BrF5 bromine pentafluoride 1A1C4v
2143 ClF5 chlorinepentafluoride 1A1C4v
2144 CF3CHO trifluoroacetaldehyde 1A'Cs
2145 CCl3CHO trichloroacetaldehyde 1A'Cs
2146 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2147 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2148 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2149 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2150 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2151 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2152 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2153 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2154 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2155 CF3COOH trifluoroacetic acid 1A'Cs
2156 C4H3ClO Furan, 2-chloro 1A'Cs
2157 C4H3ClO Furan,3-chloro 1A'Cs
2158 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2159 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2160 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2161 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2162 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2163 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2164 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2165 C5H11Cl Pentane, 1-chloro- 1A'Cs
2166 C4H8O2 Butanoic acid 1AC1
2167 C6H5CH2 benzyl radical 2B1Cs
2168 C7H7 cycloheptatrienyl radical 2A2C2v
2169 C7H7+ cycloheptatrienyl cation 1A1'D7h
2170 C6H5CH3 toluene 1A'Cs
2171 C7H8 Norbornadiene 1A1C2v
2172 C7H12 Norbornane 1A1C2v
2173 C7H14 cycloheptane 1AC2
2174 C7H16 2-methylhexane 1AC1
2175 C7H16 3-methylhexane 1AC1
2176 C7H16 heptane 1A1C2v
2177 CH(CN)3 tricyanomethane   
2178 HN=C=C(CN)2 Dicyanoketenimine   
2179 C6H7N 2-Methylpyridine 1A'Cs
2180 C6H5NH2 aniline 1A'Cs
2181 C6H13N 2-Methylpiperidine 1AC1
2182 C6H13N cyclohexanamine 1AC1
2183 C6H15N triethylamine 1AC3
2184 N2O5 Dinitrogen pentoxide 1A'Cs
2185 N2O5 Dinitrogen pentoxide  C2
2186 C4H2O3 Maleic Anhydride 1A1C2v
2187 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2188 C5H4O2 furfural 1A'OCCO cis
2189 C5H4O2 furfural 1A'OCCO trans
2190 C6H5O phenoxy radical 2B1C2v
2191 C5H5NO 2(1H)-Pyridinone 1A'Cs
2192 C5H5NO 2(3H)-Pyridinone 1ACs
2193 C5H5NO 2(5H)-Pyridinone 1A'Cs
2194 C5H5NO 2-Pyridinol 1A'Cs
2195 C5H5NO 3(2H)-Pyridinone 1A'Cs
2196 C5H5NO 3(4H)-Pyridinone 1A'C1
2197 C5H5NO 3(6H)-Pyridinone 1A'Cs
2198 C5H5NO 3-Pyridinol 1A'Cs
2199 C5H5NO 4(1H)-Pryidinone 1A'Cs
2200 C5H5NO 4(3H)-Pryidinone 1A'Cs
2201 C5H5NO 4-Pyridinol 1A'Cs
2202 C6H5OH phenol 1A'Cs
2203 C6H6O 2,4-Cyclohexadienone 1ACs
2204 C6H6O 2,5-Cyclohexadienone 1A1C2v
2205 HO2CCHNH2CH2OH Serine 1AC1
2206 C5H8O2 Acetylacetone 1AC2
2207 C7H10 Norbornene   
2208 C6H10O cyclohexanone 1A'Cs
2209 C6H12O Oxepane   
2210 C3H7OC3H7 di-n-propyl ether 1A1C2v
2211 C3H7OC3H7 di-n-propyl ether 1AC2
2212 F2CCCF2 tetrafluoroallene   
2213 CF3COO- trifluoro acetate anion 1A'Cs
2214 CF3COF trifluoroacetyl fluoride 1A'Cs
2215 CF3COCl trifluoroacetyl chloride 1A'Cs
2216 PF6 Hexafluorophosphate neutral 2B2C2v
2217 PF6- Hexafluorophosphate ion 1A1GOh
2218 SF6 Sulfur Hexafluoride 1A1GOh
2219 SeF6 Selenium hexafluoride 1A1GOh
2220 SF5Cl sulfur chloropentafluoride 1A1C4v
2221 CF3CHF2 pentafluoroethane 1A'Cs
2222 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2223 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2224 C6H5F Fluorobenzene 1A1C2v
2225 C6H5Cl chlorobenzene 1A1C2v
2226 C6H5Br bromobenzene 1A1C2v
2227 C8H6 Calicene 1A1C2v
2228 C6H5CCH phenylacetylene 1A1C2v
2229 C8H6 benzocyclobutadiene 1A1C2v
2230 C8H6 Pentalene 1AgC2h
2231 C6H5CHCH2 Styrene 1A'Cs
2232 C8H8 cubane 1A1GOh
2233 C8H8 cyclooctatetraene 1A1D2d
2234 C6H5CH2CH3 Ethylbenzene 1A'Cs
2235 CH3C6H4CH3 meta-xylene 1A'Cs
2236 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2237 C8H14 Bicyclo[2.2.2]octane 1A1D3
2238 C8H16 cyclooctane 1A1D4d
2239 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2240 C8H18 Octane 1AGC2h
2241 C6H5CN phenyl cyanide 1A1C2v
2242 C6H12N2 Triethylenediamine 1A1'D3h
2243 C6H12N2 Triethylenediamine 1A1D3
2244 S4N4 Tetrasulfur tetranitride   
2245 S8 Octasulfur 1A1D4d
2246 C6H4O2 parabenzoquinone 1AgD2h
2247 C4H4N2O2 Uracil 1A'Cs
2248 C6H5CHO benzaldehyde 1A'Cs
2249 C6H5OCH3 Anisole 1A'Cs
2250 C5H9NO2 Proline 1AC1
2251 C6H12O2 Methyl pivalate 1AC1
2252 C6H12O2 Hexanoic acid 1A1Cs
2253 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2254 C4F4 tetrafluorcyclobutadiene 1AGC2h
2255 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2256 CF3CF2Cl pentafluorochloroethane 1A'Cs
2257 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2258 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2259 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2260 C2F6 hexafluoroethane 1A1gD3d
2261 C2Cl6 hexachloroethane 1A1gD3d
2262 C6H4F2 orthodifluorobenzene 1A1C2v
2263 C6H4F2 1,4-difluorobenzene 1AgD2h
2264 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2265 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2266 C6H4Cl2 1,4-dichlorobenzene   
2267 C6H5NO nitrosobenzene 1A'Cs
2268 C9H8 Indene 1A'Cs
2269 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2270 C9H12 n-propyl benzene 1A'Cs
2271 C9H20 Nonane 1A1C2v
2272 C(CN)4 tetracyanomethane 1A1Td
2273 C5H4N4 purine 1ACs
2274 C8H7N Indole 1A'Cs
2275 C3H3N3O3 cyanuric acid 1A1'D3h
2276 C6H5NO2 Nitrobenzene 1A1C2v
2277 C6H5COOH benzoic acid 1A'Cs
2278 CH3COC6H5 acetophenone 1AC1
2279 CH3COC6H5 acetophenone 1A'Cs
2280 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2281 C3F6 hexafluoropropene   
2282 C6H3F3 Benzene trifluoride 123 1A1C2v
2283 C8H18O 1-Octanol   
2284 C10H8 Azulene 1A1C2v
2285 C10H8 naphthalene 1AgD2h
2286 C10H8 naphthalene   
2287 C10H10 bullvalene   
2288 C10H16 adamantane 1A1Td
2289 C6N4 Tetracyanoethylene 1AGD2h
2290 C6N4- tetracyanoethylene anion 2B2GD2h
2291 C10H22 Decane 1AGC2h
2292 C4F6 perfluorobutadiene 1AgC2h
2293 C4F6 perfluorobutadiene 1AC2
2294 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2295 C3F8 perfluoropropane 1A1C2v
2296 Fe(CO)5 Iron pentacarbonyl 1A1C4v
2297 Fe(CO)5 Iron pentacarbonyl 1A1'D3h
2298 Fe(C5H5)2 ferrocene 1A1'D5h
2299 B12H12-- Dodecahydrododecaborate(2-)   
2300 C12H8 Acenaphthylene 1A1C2v
2301 C12H8 biphenylene 1AgD2h
2302 C12H10 biphenyl 1AD2
2303 C12H10 Heptalene 1AC2
2304 C6H12O6 Inositol 1A1GD3d
2305 C6F6 hexafluorobenzene 1A1GD6h
2306 S2F10 disulphur decafluoride   
2307 C13H10 Fluorene   
2308 C14H10 Anthracene 1AgD2h
2309 C14H10 Anthracene   
2310 C14H10 Phenanthrene 1A1C2v
2311 C14H14 Bibenzyl 1AC2
2312 C12H10N2 azobenzene 1AGC2h
2313 C6H5COC6H5 benzophenone 1AC2
2314 C16H10 Pyrene 1AgD2h
2315 C19H16 Triphenylmethane 1AC3
2316 C24H12 Coronene 1A1GD6h
2317 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 Sn Tin atom sn  
4 Sn+ Tin cation sn+  
5 SnH4 Stannane snh4  
6 Sb Antimony atom sb  
7 SbH Antimony monohydride sbh  
8 SbH3 Stibine sbh3  
9 Cr Chromium atom cr  
10 Te Tellurium atom te  
11 Te+ Tellurium atom cation te+  
12 TeH Telluryl radical teh  
13 H2Te Hydrogen Telluride h2te  
14 Mn Manganese atom mn  
15 HI+ Hydrogen iodide cation hi+  
16 H2I+ Iodonium h2i+  
17 Xe Xenon atom xe  
18 XeH+ Xenon, protonated xeh+  
19 Co Cobalt atom cobalt  
20 Ni Nickel atom ni  
21 SbN Antimony nitride sbn  
22 TeO Tellurium monoxide teo  
23 Te2 Tellurium diatomic te2  
24 LiI Lithium Iodide lii  
25 NaI Sodium Iodide nai  
26 KI Potassium Iodide ki  
27 ZnF+ Zinc monofluoride cation znf+  
28 AlI Aluminum monoiodide ali  
29 SbF Antimony monofluoride sbf  
30 SbCl Antimony monochloride sbcl  
31 IO Iodine monoxide io  
32 I2+ Iodine diatomic cation i2+  
33 HOI Hypoiodous acid hoi  
34 FHF Hydrogen difluoride fhf  
35 SiH3I Silyl Iodide sih3i  
36 Li3+ Lithium trimer cation li3+  
37 CuCN Copper cyanide cucn  
38 HCNN diazomethyl radical hcnn  
39 NH2BHNH2 diaminoborane nh2bhnh2  
40 NH2CH2NH3+ diaminoethane, protonated pdam  
41 CSe2 Carbon diselenide cse2  
42 SCTe Carbon sulfide Telluride scte  
43 TeO2 Tellurium Dioxide teo2  
44 CS2H+ Carbon disulfide, protonated cs2h+  
45 HNNO nitrosoazane hnno  
46 NH3CHO+ Formamide, N-Protonated nh3cho+  
47 ICN Cyanogen iodide icn  
48 INO Nitrosyl iodide ino  
49 I3- triiodide i3-  
50 CH2FI fluoroiodomethane ch2fi  
51 CH2ClI chloroiodomethane ch2cli  
52 CH2BrI bromoiodomethane ch2bri  
53 CH2I2 Diiodomethane ch2i2  
54 C2H3I Vinyl iodide c2h3i  
55 CH3SiFH2 fluoromethylsilane ch3sifh2  
56 C2H5I Ethyl iodide c2h5i  
57 XeF2 Xenon difluoride xef2  
58 B(CH3)3 trimethylborane bme3  
59 C3H7N Azetidine azet  
60 Li2O2 dilithium dioxide li2o2  
61 TeO3 Tellurium trioxide teo3  
62 C2H2CO cyclopropenone c2h2co  
63 HCCCHO 2-propynal hcccho  
64 H2CS3 thiocarbonic acid h2cs3  
65 C2H3NO Nitrosoethylene c2h3no  
66 CH3COHCH3+ acetone, protonated acetoneh+  
67 Na2F2 Sodium Fluoride Dimer na2f2  
68 AlBr3 Aluminum Bromide albr3  
69 ClO3 Chlorine trioxide clo3  
70 BrO3- Bromate anion bro3-  
71 SbF3 Antimony Trifluoride sbf3  
72 SbCl3 Antimony Trichloride sbcl3  
73 AsBr3 Arsenic tribromide asbr3  
74 NI3 Nitrogen triiodide ni3  
75 PI3 Phosphorus triiodide pi3  
76 IF3 iodone trifluoride if3  
77 CHF2I difluoroiodomethane chf2i  
78 CHFClI fluorochloroiodomethane chfcli  
79 CHCl2I dichloroiodomethane chcl2i  
80 CHI3 Iodoform chi3  
81 C2H2Br2 1,1-dibromoethene c2h2br2  
82 CH2FCHO Fluoroacetaldehyde ch2fcho  
83 CH2CFCH3 2-fluoropropene 2fpro  
84 C3H9O+ trimethyl oxonium cation c3h9o+  
85 CH3CCCH2CH3 2-Pentyne 2pentyne  
86 C2H3N3 1H-1,2,4-Triazole c288880  
87 CH2CHCH2CN Allylcyanide ch2chch2cn  
88 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
89 C4H8O Furan, tetrahydro- thf  
90 C4H10O+ 1-Butanol cation butanol1+  
91 CCl3I trichloroiodomethane ccl3i  
92 CFClBrI fluorochlorobromoiodomethane cfclbri  
93 CF2I2 difluorodiiodomethane cf2i2  
94 CCl2I2 dichlorodiiodomethane ccl2i2  
95 CBr3I tribromoiododmethane cbr3i  
96 GeBr4 Germanium tetrabromide gebr4  
97 CI4 tetraiodomethane ci4  
98 SiI4 silicon tetraiodide sii4  
99 CHClCCHCl 1,3-dichloroallene chclcchcl  
100 NH3BCl3 Amminetrichloroboron nh3bcl3  
101 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
102 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
103 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
104 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
105 C4H9F 1-fluorobutane butaf1  
106 CH3CHFCH2CH3 2-fluorobutane butaf2  
107 XeF4 Xenon tetrafluoride xef4  
108 C6H6 3,4-Dimethylenecyclobutene cb34m  
109 C6H6+ Benzene cation c6h6+  
110 C6H12 2,3-dimethyl-but-2-ene tmeet  
111 C5H5N E-2,4-pentadienenitrile bdcn  
112 Li2CO3 Lithium Carbonate li2co3  
113 C4H4O2 2(5H)-Furanone furanone  
114 C5H12S 2-Butanethiol, 2-methyl- c1679090  
115 C2FCl3 fluorotrichloroethene c2fcl3  
116 SbCl5 Antimony pentachloride sbcl5  
117 IF5 pentafluoroiodine if5  
118 C7H8 cycloheptatriene cht  
119 C7H8 Quadricyclane qucy  
120 C6H5SH Benzenethiol phsh  
121 C4H8O2S Sulfolane sulfolane  
122 CH(C2H3)3 trivinyl methane tvm  
123 C6H12O hexanal c6h12o  
124 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
125 CCl3CHCl2 pentachloroethane ccl3chcl2  
126 CH3C6H4CH3 paraxylene pxylene  
127 C4O4-- squarate dianion c4o4--  
128 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
129 IF7 Iodine heptafluoride if7  
130 C6H4F2 metadifluorobenzene mdfb  
131 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
132 C18H12 Tetracene tetracene