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List of which calculations are completed at MP2 /6-311G*

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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 HI+ Hydrogen iodide cation   
295 H2F+ dihydrogen fluoride cation 1A1C2v
296 H2Cl+ dihydrogen monochloride cation 1A1C2v
297 H2Br+ protonated hydrogen bromide 2A1C2v
298 H2I+ Iodonium   
299 Ne Neon atom 1SKh
300 Ne Neon atom   
301 Ne- Neon atom anion 2SKh
302 Ne+ Neon atom cation 2PKh
303 Ar Argon atom 1SKh
304 Ar- Argon atom anion 2SKh
305 Ar+ Argon atom cation 2PKh
306 Fe Iron atom 5DKh
307 Kr Krypton atom 1SKh
308 Kr+ Krypton cation 2PKh
309 HeLi+ Helium Lithium cation   
310 NeH neon hydrogen 2ΣC∞v
311 NeH+ neon hydrogen cation 1ΣC∞v
312 ArH+ Argon hydride cation 1ΣC∞v
313 KrH+ Protonated Krypton 1ΣC∞v
314 H2Ar H2 Ar dimer 1ΣC∞v
315 Li2 Lithium diatomic 1ΣgD∞v
316 Li2 Lithium diatomic 3ΣuD∞v
317 Li2- lithium diatomic anion 2ΣuD∞h
318 Li2+ lithium diatomic cation 2ΣgD∞h
319 NaLi lithium sodium 1ΣC∞v
320 NaLi- lithium sodium anion 2ΣC∞v
321 NaLi+ lithium sodium cation 2ΣC∞v
322 LiK Lithium Potassium 1ΣC∞v
323 Na2 Sodium diatomic 1ΣgD∞h
324 Na2- sodium diatomic anion 2ΣuD∞h
325 Na2+ sodium diatomic cation 2ΣgD∞h
326 NaK Sodium Potassium 1ΣC∞v
327 NaK+ Sodium Potassium diatomic cation 1
328 K2 Potassium diatomic 1ΣgD∞h
329 Cu2 Copper diatomic 1ΣgD∞h
330 LiBe Lithium Beryllium 2ΣC∞v
331 LiMg Lithium magnesium 2ΣC∞v
332 NaBe Sodium Beryllium 2ΣC∞v
333 NaMg Sodium Magnesium 2ΣC∞v
334 Be2 Beryllium diatomic 1ΣgD∞h
335 Be2 Beryllium diatomic 3ΠgD∞h
336 Be2- Beryllium diatomic anion 2ΠuD∞h
337 Be2+ Beryllium diatomic cation 2ΣuD∞h
338 BeMg Beryllium Magnesium 1ΣC∞v
339 Mg2 Magnesium diatomic 1ΣgD∞h
340 Mg2- magnesium diatomic anion 2ΠUD∞h
341 Mg2+ magnesium diatomic cation 2ΣuD∞h
342 Ca2 Calcium diatomic 1ΣGD∞h
343 LiB Lithium boride 3ΠC∞v
344 LiAl Lithium Aluminum   
345 NaAl Sodium aluminum 1ΣC∞v
346 B2 Boron diatomic 3ΣgD∞h
347 B2 Boron diatomic 1ΣgD∞h
348 B2 Boron diatomic 5ΣuD∞h
349 B2- Boron diatomic anion 4ΣgD∞h
350 B2+ Boron diatomic cation 2ΠD∞h
351 BAl Boron Aluminum 3ΣC∞v
352 Al2 Aluminum diatomic 3ΣgD∞h
353 Al2 Aluminum diatomic 1ΣgD∞h
354 Al2 Aluminum diatomic 5ΣuD∞h
355 Al2- aluminum diatomic anion 4ΣgD∞h
356 Al2+ aluminum diatomic cation 2ΣgD∞h
357 BGa Boron Gallium 3ΣC∞v
358 AlGa Aluminum Gallium 3ΣC∞v
359 AlGa Aluminum Gallium 1ΣC∞v
360 Ga2 Gallium diatomic 3Piu 
361 HBBH Diborane(2) 3ΣGD∞h
362 LiBH4 Lithium borohydride 1A1C3v
363 B2H4 Diborane(4) D2d 1A1D2d
364 HBHHBH Diborane(4) C2V 1A1C2v
365 B2H6 Diborane 1AgD2h
366 B2H6+ Diborane cation   
367 Al2H6 dialane 1AGD2h
368 Ga2H6 digallane 1AGD2h
369 LiC Lithium Carbide 4ΣC∞v
370 CaC Calcium monocarbide   
371 BC boron monocarbide 4Σ-C∞v
372 BC boron monocarbide 2ΠC∞v
373 BC- boron monocarbide anion 3ΠuC∞v
374 BC- boron monocarbide anion 1Σg+C∞v
375 BC+ boron monocarbide cation 3ΣC∞v
376 BC+ boron monocarbide cation 1ΣC∞v
377 AlC Aluminum carbide 4ΣC∞v
378 BSi Boron silicide 4ΣC∞v
379 BSi Boron silicide 2ΣC∞v
380 C2 Carbon diatomic 1Σg+D∞h
381 C2 Carbon diatomic 3ΠuD∞h
382 C2- carbon diatomic anion 2ΣgD∞h
383 C2+ carbon diatomic cation 4ΣgD∞h
384 C2+ carbon diatomic cation 2ΠD∞h
385 SiC silicon monocarbide 3ΣC∞v
386 SiC silicon monocarbide 1ΣC∞v
387 SiC- silicon monocarbide anion 2ΣgC∞v
388 SiC+ silicon monocarbide cation 2ΠC∞v
389 Si2 Silicon diatomic 3ΣgD∞h
390 Si2 Silicon diatomic 1ΣgD∞h
391 Si2- silcon diatomic anion 2ΣgD∞h
392 Si2+ silcon diatomic cation 2ΠD∞h
393 GeC Germanium monocarbide 1ΣC∞v
394 GeC Germanium monocarbide   
395 SiGe Silicon Germanium   
396 Ge2 Germanium diatomic 3ΣgD∞h
397 Ge2 Germanium diatomic 1ΣGD∞h
398 C2H Ethynyl radical 2ΣC∞v
399 C2H- Ethynyl anion 1ΣC∞v
400 C2H+ Ethynyl cation 3ΠC∞v
401 C2H+ Ethynyl cation 1ΣC∞v
402 ZnCH2 Zinc methylene 3B1C2v
403 ZnCH2 Zinc methylene 1A1C2v
404 ZnCH2 Zinc methylene 1A'Cs
405 C2H2 Acetylene 1ΣgD∞h
406 C2H2+ acetylene cation 2ΠuD∞h
407 C2H2+ acetylene cation   
408 CCH2 vinylidene 1A1C2v
409 CCH2 vinylidene 3B2C2v
410 H2CC- vinylidene anion   
411 HCCH- acetylene anion   
412 HCCH- acetylene anion   
413 Si2H2 disilyne   
414 Si2H2 disilyne   
415 Si2H2 disilyne   
416 Si2H2 disilyne   
417 CH3Li methyl lithium 1A1C3v
418 CuCH3 monomethyl copper 1A1C3v
419 ZnCH3 Zinc monomethyl 2A1C3v
420 CH2BH methyleneborane 1A1C2v
421 C2H3 vinyl 2A'Cs
422 C2H3- vinyl anion 1A'Cs
423 C2H3+ vinyl cation 1A1C2V bridging H
424 C2H3+ vinyl cation 1A1C2V HCCH2
425 C2H4 Ethylene 1AgD2h
426 C2H4- Ethylene anion 2B2gD2h
427 C2H4+ Ethylene cation 2B3uD2h
428 C2H4+ Ethylene cation 2B3D2
429 CH3CH methylmethylene 3A"Cs
430 CH2SiH2 silaethylene 1A1C2v
431 Si2H4 Disilene   
432 Si2H4 Disilene   
433 Si2H4 Disilene   
434 CH3BH2 methylborane 1A'Cs
435 C2H5 Ethyl radical 2A'Cs
436 C2H5- Ethyl anion 1A'Cs
437 C2H5+ Ethyl cation 1A1C2v
438 C2H5+ Ethyl cation 1A'Cs
439 C2H6 Ethane 1A1gD3d
440 C2H6 Ethane 1A1'D3h
441 C2H6+ ethane cation 2BgC2h
442 C2H6+ ethane cation 2AgCi
443 C2H6+ ethane cation 2A1gD3d
444 CH3SiH3 methyl silane 1A1C3
445 Si2H6 disilane 1EuD3d
446 GeH3CH3 methyl germane 1A1C3v
447 C2H7+ Ethane, protonated 1AC2
448 C2H7+ Ethane, protonated 1A1gD3d
449 LiN Lithium Nitride 3ΣC∞v
450 LiN Lithium Nitride 1ΣC∞v
451 LiN+ Lithium Nitride cation 4ΣC∞v
452 LiN+ Lithium Nitride cation 2ΠC∞v
453 LiP Lithium monophosphide   
454 LiP Lithium monophosphide   
455 BeN Beryllium mononitride 4ΣC∞v
456 BeN Beryllium mononitride 2ΠC∞v
457 BeN- Beryllium mononitride anion 1ΣC∞v
458 BeN+ Beryllium mononitride cation 3ΣC∞v
459 BeN+ Beryllium mononitride cation 1ΣC∞v
460 MgN Magnesium Nitride   
461 MgN Magnesium Nitride   
462 BN- boron nitride anion 2ΣC∞v
463 AlN- aluminum mononitride anion 2ΣC∞v
464 AlN+ aluminum mononitride cation 2ΠC∞v
465 BP Boron monophosphide 3ΠC∞v
466 BP Boron monophosphide 1ΣC∞v
467 AlP Aluminum monophosphide 3ΣC∞v
468 AlP Aluminum monophosphide 3ΠC∞v
469 AlP Aluminum monophosphide 1ΣC∞v
470 GaN Gallium mononitride 3ΠC∞v
471 GaN Gallium mononitride 1ΣC∞v
472 GaP Gallium monophosphide 3ΣC∞v
473 GaP Gallium monophosphide 1ΣC∞v
474 GaAs Gallium arsenide 3Π 
475 GaAs Gallium arsenide 1Σ 
476 BN boron nitride 3ΠC∞v
477 BN boron nitride 1ΣC∞v
478 BN+ boron nitride cation 2ΠC∞v
479 AlN Aluminum nitride 3ΠiC∞v
480 AlN Aluminum nitride 1ΣC∞v
481 CN Cyano radical 2ΣC∞v
482 CN- cyanide anion 1ΣC∞v
483 CN+ Cyano cation 1ΣC∞v
484 CP Carbon monophosphide 2ΣC∞v
485 CP- carbon monophosphide anion 1ΣC∞v
486 CP+ carbon monophosphide cation 3ΣC∞v
487 CP+ carbon monophosphide cation 1ΣC∞v
488 SiN Silicon nitride 2ΣC∞v
489 SiN- silicon mononitride anion 1ΣC∞v
490 SiN+ silicon mononitride cation 3ΠC∞v
491 SiP Silicon monophosphide 2ΠC∞v
492 SiP- Silicon monophosphide anion 1ΣC∞v
493 SiP+ Silicon monophosphide cation 3ΣC∞v
494 SiP+ Silicon monophosphide cation 1ΣC∞v
495 TiN Titanium mononitride 2ΣC∞v
496 N2 Nitrogen diatomic 1ΣgD∞h
497 N2 Nitrogen diatomic   
498 N2- nitrogen diatomic anion 2ΠgD∞h
499 N2+ diatomic nitrogen cation 2ΣgD∞h
500 PN Phosphorus mononitride 1ΣC∞v
501 PN- phosphorus nitride anion 2ΠC∞v
502 PN+ phosphorus nitride cation 2ΠC∞v
503 P2 Phosphorus diatomic 1ΣgD∞h
504 P2- phosphorus diatomic anion 2ΠgD∞h
505 P2+ phosphorus diatomic cation 2ΠUD∞h
506 AsN Arsenic mononitride 1ΣC∞v
507 AsP Arsenic monophosphide 1ΣC∞v
508 As2 Arsenic diatomic 1ΣgD∞h
509 HNB hydrogen nitrogen boron 2ΣC∞v
510 HNC hydrogen isocyanide 1ΣC∞v
511 HCN Hydrogen cyanide 1ΣC∞v
512 HCN- Hydrogen cyanide anion 2A'Cs
513 HCN+ hydrogen cyanide cation 2ΠC∞v
514 HNC+ hydrogen isocyanide cation   
515 HCP Phosphaethyne 1ΣC∞v
516 HCP+ Phosphaethyne cation   
517 NNH Dinitrogen monohydride 2A'Cs
518 NNH+ Dinitrogen monohydride cation 1ΣC∞v
519 HPO Hydrogen phosphorus oxide 1A'Cs
520 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
521 LiNH2 lithium amide   
522 HBNH Boranimine 1ΣC∞v
523 CNH2 Aminomethylidyne radical 2B2C2v
524 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
525 H2CN Dihydrogen cyanide radical 2B2C2v
526 H2CN+ hydrocyanonium cation 1A1C2v
527 HCNH methyleneazane 2A'CS cis
528 HCNH methyleneazane 2A'CS trans
529 HCNH+ N-protonated HCN 1ΣC∞v
530 H2NN Isodiazene   
531 N2H2 (E)-diazene 1AgC2h
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 NaO sodium monoxide 2ΣC∞v
562 NaO- sodium oxide anion 1ΣC∞v
563 NaO+ sodium oxide cation 3ΣC∞v
564 KO Potassium monoxide 2ΣC∞v
565 KO+ Potassium monoxide cation 3ΣC∞v
566 CuO Copper Monoxide 2ΠC∞v
567 LiSe Lithium monoselenide   
568 BeO beryllium oxide 1ΣC∞v
569 BeO- Beryllium monoxide anion 2ΣC∞v
570 BeO+ Beryllium monoxide cation 2ΠC∞v
571 BeS beryllium sulfide 1ΣC∞v
572 MgO magnesium oxide 1Σ+C∞v
573 MgO- magnesium oxide anion 2ΣC∞v
574 MgO+ magnesium oxide cation 2ΠC∞v
575 CaO Calcium monoxide 1ΣC∞v
576 MgS magnesium sulfide 1ΣC∞v
577 MgS- magnesium sulfide anion 2ΣC∞v
578 MgS+ magnesium sulfide cation 2ΠC∞v
579 CaS Calcium sulfide 1ΣC∞v
580 ZnO zinc monoxide 1ΣC∞v
581 ZnS Zinc sulfide 1Σ+C∞v
582 ZnS Zinc sulfide 3ΠC∞v
583 BeS- Beryllium monosulfide anion 2ΣC∞v
584 BeS+ Beryllium monosulfide cation 2ΠC∞v
585 BO boron monoxide 2ΣC∞v
586 BO- boron monoxide anion 1ΣC∞v
587 AlO Aluminum monoxide 2ΣC∞v
588 AlO- Aluminum monoxide anion 1ΣC∞v
589 AlO+ aluminum monoxide cation 1ΣC∞v
590 BS boron sulfide 2ΣC∞v
591 BS- boron monosulfide anion 1ΣC∞v
592 BS+ boron monosulfide cation 1ΣC∞v
593 AlS Aluminum sulfide 2ΣC∞v
594 AlS- aluminum monosulfide anion 1ΣC∞v
595 AlS+ aluminum monosulfide cation 1ΣC∞v
596 ScO Scandium monoxide 2ΣC∞v
597 GaO Gallium monoxide 2ΣC∞v
598 GaS Gallium monosulfide   
599 BO+ boron monoxide cation 1ΣC∞v
600 CO Carbon monoxide 1ΣC∞v
601 CO Carbon monoxide 3ΠC∞v
602 CO- carbon monoxide anion 2ΠC∞v
603 CO+ carbon monoxide cation 2ΣC∞v
604 CS carbon monosulfide 1ΣC∞v
605 CS- carbon monosulfide anion 2ΠC∞v
606 CS+ carbon monosulfide cation 2ΣC∞v
607 SiO Silicon monoxide 1ΣC∞v
608 SiO- silicon monoxide anion 2ΠC∞v
609 SiO+ silicon monoxide cation 2ΣC∞v
610 SiS silicon monosulfide 1ΣC∞v
611 SiS- silicon monosulfide anion 2ΠC∞v
612 SiS+ silicon monosulfide cation 2ΣC∞v
613 TiO Titanium monoxide 3ΔC∞v
614 CSe Carbon monoselenide 1ΣC∞v
615 CSe- Carbon monoselenide anion 2ΠC∞v
616 CSe+ Carbon monoselenide cation 2ΣC∞v
617 GeO Germanium monoxide 1ΣC∞v
618 GeO+ Germanium monoxide cation 2ΣC∞v
619 GeS Germanium monosulfide 1ΣC∞v
620 SiSe Silicon Monoselenide   
621 SiSe+ Silicon Monoselenide cation   
622 GeSe Germanium monoselenide   
623 NO Nitric oxide 2ΠC∞v
624 NO- nitric oxide anion 3ΣC∞v
625 NO- nitric oxide anion 1ΔC∞v
626 NO+ nitric oxide cation 1ΣC∞v
627 NS Mononitrogen monosulfide 2ΠC∞v
628 NS- nitrogen sulfide anion 3ΣC∞v
629 NS- nitrogen sulfide anion 1ΣC∞v
630 NS+ nitrogen sulfide cation 1ΣC∞v
631 PO Phosphorus monoxide 2ΠC∞v
632 PO- phosphorus monoxide anion 3ΣC∞v
633 PO+ phosphorus monoxide cation 1ΣC∞v
634 PS phosphorus sulfide 2ΣC∞v
635 PS- phosphorus monosulfide anion 3ΣC∞v
636 PS- phosphorus monosulfide anion 1ΣC∞v
637 PS+ phosphorus monosulfide cation 1ΣC∞v
638 VO Vanadium monoxide 4Σ- 
639 AsO Arsenic monoxide 2ΠC∞v
640 NSe Nitrogen monoselenide 2ΠC∞v
641 AsS Arsenic monosulfide 2ΠC∞v
642 PSe Phosphorus monoselenide 2ΠC∞v
643 AsSe Arsenic monoselenide 2ΠC∞v
644 O2 Oxygen diatomic 3ΣgD∞h
645 O2 Oxygen diatomic 1ΔgD∞h
646 O2 Oxygen diatomic 1Σu-D∞h
647 O2- oxygen diatomic anion 2ΠD∞h
648 O2-- dioxygen dianion   
649 O2+ diatomic oxygen cation 2ΠgD∞h
650 SO Sulfur monoxide 3ΣC∞v
651 SO Sulfur monoxide 1ΣC∞v
652 SO- sulfur monoxide anion 2ΠC∞v
653 SO+ sulfur monoxide cation 2ΠC∞v
654 S2 Sulfur diatomic 3ΣgD∞h
655 S2 Sulfur diatomic 1ΣD∞h
656 S2- sulfur diatomic anion 2ΠD∞h
657 S2+ sulfur diatomic cation 2ΠD∞h
658 SeO Selenium monoxide 3ΣC∞v
659 SeO Selenium monoxide 1?C∞v
660 SeO- selenium monoxide anion 2ΠC∞v
661 SeO+ selenium monoxide cation 2ΠC∞v
662 SeS Selenium monosulfide 3ΣC∞v
663 SeS- selenium monosulfide anion 2ΠC∞v
664 SeS+ selenium monosulfide cation 2ΠC∞v
665 Se2 Selenium diatomic 3ΣgD∞h
666 Se2 Selenium diatomic 1Σg+D∞h
667 Se2- selenium diatomic anion 2ΠD∞h
668 Se2+ selenium diatomic cation 2ΠgD∞h
669 LiOH lithium hydroxide 1ΣC∞v
670 NaOH sodium hydroxide 1ΣC∞v
671 KOH Potassium hydroxide 1ΣC∞v
672 BeOH beryllium monohydroxide 2A'Cs
673 MgOH magnesium hydroxide 2A'Cs
674 CaOH Calcium monohydroxide 2Σ+C∞v
675 HBO Boron hydride oxide 1ΣC∞v
676 HBS hydrogen boron sulfide 1ΣC∞v
677 COH Hydroxymethylidyne   
678 COH+ Carbon Monoxide, protonated 1ΣC∞v
679 HCO Formyl radical 2A'Cs
680 HCO- formyl anion 1A'Cs
681 HCO+ Formyl cation 1ΣC∞v
682 HCS Thioformyl radical 2A'Cs
683 HCS- Thioformyl anion 1A'Cs
684 HCS- Thioformyl anion 3A"Cs
685 HCS+ Thioformyl cation 1ΣC∞v
686 HNO Nitrosyl hydride 1A'Cs
687 HNO- Nitrosyl hydride anion 2A"Cs
688 HNO+ Nitrosyl hydride cation 2A'Cs
689 NOH Hydroxyimidogen 3A"Cs
690 NOH+ O-protonated nitric oxide 2A'Cs
691 HNS Sulfur imide 1A'Cs
692 HNS- Sulfur imide anion 2ACs
693 HO2 Hydroperoxy radical 2A"Cs
694 HO2- Hydroperoxy anion 1A'Cs
695 HO2+ Hydroperoxy cation 3A"Cs
696 HO2+ Hydroperoxy cation 3ΣC∞v
697 HO2+ Hydroperoxy cation 1A'Cs
698 HSO+ Sulfur Monoxide, S-protonated   
699 SOH Sulfur Hydroxide   
700 SOH+ Sulfur Monoxide, protonated   
701 HS2 Thiosulfeno radical 2A"Cs
702 H2CO Formaldehyde 1A1C2v
703 H2CO- formaldehyde anion 2A'Cs
704 H2CO- formaldehyde anion   
705 H2CO+ formaldehyde cation 2B2C2v
706 HOCH hydroxycarbene 1A'CS trans
707 HOCH hydroxycarbene 1A'CS cis
708 H2CS Thioformaldehyde 1A1C2v
709 H2CS- thioformaldehyde anion   
710 H2CS- thioformaldehyde anion   
711 H2CS+ thioformaldehyde cation 2B2C2v
712 H2CSe Selenoformaldehyde   
713 H2NO nitroxide 2B1C2v
714 H2NO nitroxide 2A'Cs
715 H2O2 Hydrogen peroxide 1AC2
716 H2O2 Hydrogen peroxide 1AgC2h
717 H2O2+ Hydrogen peroxide cation 2BgC2h
718 H2O2+ Hydrogen peroxide cation 2A1C2v
719 H2OO water oxide   
720 HOSH hydrogen thioperoxide   
721 H2S2 Disulfane 1AC2
722 H2S2+ hydrogen disulfide cation 2BgC2h
723 H2Se2 hydrogen diselenide   
724 CH2OH Hydroxymethyl radical 2AC1
725 CH2OH+ hydroxymethyl cation 1A'Cs
726 CH3O Methoxy radical 2A'C1
727 CH3O- methoxy anion 1A1C3v
728 CH3O+ Methoxy cation 3A1C3v
729 CH3S thiomethoxy 2A'C3v
730 H2CSH+ Thioformaldehyde, protonated 1A'Cs
731 NH2OH hydroxylamine 1A'Cs
732 NH2OH+ Hydroxylamine cation   
733 NH3O Ammonia Oxide 1A1C3v
734 H2POH Phosphinous acid 1A1'CS trans
735 H2POH Phosphinous acid 1A1'CS cis
736 H3PO Phosphine oxide 1A1C3v
737 NH2SH Thiohydroxylamine   
738 NH2SH Thiohydroxylamine   
739 NH3S sulfidoazane   
740 H3O2+ hydrogen peroxide, protonated 1A'Cs
741 CH3OH Methyl alcohol 1A'Cs
742 CH3OH- Methyl alcohol anion 2A'Cs
743 CH3OH+ Methyl alcohol cation 2A"Cs
744 CH3OH+ Methyl alcohol cation 2AC1
745 CH3SH Methanethiol 1A'Cs
746 CH3SH+ Methanethiol cation 2A"Cs
747 SiH3OH silanol   
748 CH3SeH Methane selenol 1A'Cs
749 NH2OH2+ protonated hydroxylamine   
750 NH3OH+ N-protonated hydroxylamine   
751 H2OH2O water dimer 1A'Cs
752 CH3OH2+ Methanol, protonated 1A'Cs
753 CH3SH2+ protonated methylsulfide 1A'Cs
754 H2ONH3 Water Ammonia Dimer 1A'C1
755 H5O2+ Dihydroxonium ion 1AC2
756 LiF lithium fluoride 1ΣC∞v
757 LiCl lithium chloride 1ΣC∞v
758 LiCl- lithium chloride anion 2ΣC∞v
759 LiCl+ lithium chloride cation 2ΠC∞v
760 NaF sodium fluoride 1ΣC∞v
761 NaF- sodium fluoride anion 2ΣC∞v
762 NaF+ sodium fluoride cation 2ΣC∞v
763 KF Potassium Fluoride 1ΣC∞v
764 NaCl Sodium Chloride 1ΣC∞v
765 NaCl- sodium chloride anion 2ΣC∞v
766 NaCl+ sodium chloride cation 2ΠC∞v
767 KCl Potassium Chloride 1ΣC∞v
768 CuF Copper monofluoride 1ΣC∞v
769 LiBr Lithium Bromide 1ΣC∞v
770 LiBr- lithium bromide anion 2ΣC∞v
771 LiBr+ lithium bromide cation 2ΠC∞v
772 CuCl Copper monochloride 1ΣC∞v
773 NaBr Sodium Bromide 1ΣC∞v
774 NaBr- sodium bromide anion 2ΣC∞v
775 NaBr+ sodium bromide cation 2ΠC∞v
776 KBr Potassium Bromide 1ΣC∞v
777 LiI Lithium Iodide   
778 NaI Sodium Iodide   
779 LiF- lithium fluoride anion 2ΣC∞v
780 LiF+ lithium fluoride cation 2ΠC∞v
781 BeF Beryllium monofluoride 2ΣC∞v
782 BeF- Beryllium monofluoride anion 1ΣC∞v
783 BeF+ Beryllium monofluoride cation 1ΣC∞v
784 BeCl beryllium monochloride 2ΣC∞v
785 MgF Magnesium monofluoride 2ΣC∞v
786 MgF- magnesium fluoride anion 1ΣC∞v
787 MgF+ magnesium fluoride cation 1ΣC∞v
788 CaF Calcium monofluoride 2ΣC∞v
789 MgCl magnesium monochloride 2ΣC∞v
790 MgCl- magnesium monochloride anion 1ΣC∞v
791 MgCl+ magnesium monochloride cation 1ΣC∞v
792 CaCl calcium monochloride 2ΣC∞v
793 TiCl Titanium Monochloride 4ΣC∞v
794 ZnF Zinc monofluoride 2ΣC∞v
795 ZnF- Zinc monofluoride anion 1ΣC∞v
796 ZnCl Zinc monochloride 2ΣC∞v
797 CaBr Calcium monobromide   
798 BeCl- beryllium monochloride anion 1ΣC∞v
799 BeCl+ beryllium monochloride cation 1ΣC∞v
800 BF Boron monofluoride 1ΣC∞v
801 BF- Boron monofluoride anion 2ΠC∞v
802 BF+ Boron monofluoride cation 2ΣC∞v
803 AlF Aluminum monofluoride 1Σ+C∞v
804 AlF- Aluminum monofluoride anion 2ΠC∞v
805 AlF+ Aluminum monofluoride cation 2ΣC∞v
806 BCl boron monochloride 1ΣC∞v
807 BCl- boron monochloride anion 2ΠC∞v
808 BCl+ boron monochloride cation 2ΣC∞v
809 AlCl Aluminum monochloride 1ΣC∞v
810 AlCl- aluminum monochloride anion 2ΠC∞v
811 AlCl+ aluminum monochloride cation 2ΣC∞v
812 ScF Scandium monofluoride 1ΣC∞v
813 ScF Scandium monofluoride 3ΔC∞v
814 BBr Boron monobromide 1ΣC∞v
815 GaF Gallium monofluoride 1ΣC∞v
816 GaF+ Gallium monofluoride cation 2ΣC∞v
817 AlBr Aluminum monobromide   
818 GaCl Gallium monochloride 1ΣGC∞v
819 GaCl+ Gallium monochloride cation 2ΣC∞v
820 GaBr Gallium monobromide   
821 CF Fluoromethylidyne 2ΠC∞v
822 CF- carbon monofluoride anion 3ΣC∞v
823 CF- carbon monofluoride anion 1ΣC∞v
824 CF+ carbon monofluoride cation 1ΣC∞v
825 CCl carbon monochloride 2ΠC∞v
826 CCl- carbon monochloride anion 3ΣC∞v
827 CCl+ carbon monochloride cation 1ΣC∞v
828 SiF silicon monofluoride 2ΠC∞v
829 SiF- silicon monofluoride anion 3ΣC∞v
830 SiF- silicon monofluoride anion 1ΣC∞v
831 SiF+ silicon monofluoride cation 1ΣC∞v
832 SiCl Clorosilylidyne 2ΠC∞v
833 SiCl- silicon monochloride anion 3ΣC∞v
834 SiCl+ silicon monochloride cation 1ΣC∞v
835 CBr Carbon monobromide 2ΠC∞v
836 GeF Germanium monofluoride 2ΠC∞v
837 GeF+ Germanium monofluoride cation 1ΣC∞v
838 GeCl Germanium monochloride 2ΠC∞v
839 GeCl+ Germanium monochloride cation   
840 SiBr Silicon monobromide 2ΠC∞v
841 SiBr+ Silicon monobromide cation   
842 NF nitrogen fluoride 3ΣC∞v
843 NF nitrogen fluoride 1ΣC∞v
844 NF- nitrogen monofluorine anion 2ΠC∞v
845 NF+ nitrogen monofluoirde cation 2ΠC∞v
846 NCl nitrogen monochloride 3ΣC∞v
847 NCl nitrogen monochloride 1ΣC∞v
848 NCl- nitrogen monochloride anion 2ΠC∞v
849 NCl+ nitrogen monochloride cation 2ΠC∞v
850 PF phosphorus monofluoride 3ΣC∞v
851 PF phosphorus monofluoride 1ΔC∞v
852 PF phosphorus monofluoride 1ΣC∞v
853 PF- phosphorus monofluoride anion 2ΠC∞v
854 PF+ phosphorus monofluoride cation 2ΠC∞v
855 PCl phosphorus chloride 3ΣC∞v
856 PCl phosphorus chloride 1ΣC∞v
857 PCl- phosphorus monochloride anion 2ΠC∞v
858 PCl+ phosphorus monochloride cation 2ΠC∞v
859 AsF Arsenic monofluoride 3ΣC∞v
860 AsF Arsenic monofluoride 1ΔC∞v
861 AsF Arsenic monofluoride 1ΣC∞v
862 NBr nitrogen monobromide 3Σ-C∞v
863 AsCl Arsenic monochloride 3ΣC∞v
864 PBr Phosphorus monobromide   
865 FO Oxygen monofluoride 2ΠC∞v
866 FO- flourine oxide anion 1ΣC∞v
867 FO+ fluorine monoxide cation 3ΣC∞v
868 ClO Monochlorine monoxide 2ΠC∞v
869 ClO- chlorine monoxide anion 1ΣC∞v
870 ClO+ chlorine monoxide cation 3ΣC∞v
871 ClO+ chlorine monoxide cation 1ΣC∞v
872 SF Monosulfur monofluoride 2ΠC∞v
873 SF- sulfur monofluoride anion 1ΣC∞v
874 SF+ sulfur monofluoride cation 3ΣC∞v
875 SF+ sulfur monofluoride cation 1ΣC∞v
876 SCl sulfur monochloride 2ΠC∞v
877 SCl- sulfur monochloride anion 1ΣC∞v
878 SCl+ sulfur monochloride cation 3ΣgC∞v
879 SCl+ sulfur monochloride cation 1ΣC∞v
880 BrO Bromine monoxide 2ΠC∞v
881 BrO- Bromine monoxide anion 1ΣC∞v
882 BrO+ Bromine monoxide cation   
883 SBr Sulfur monobromide radical   
884 SBr+ Sulfur monobromide cation   
885 SeCl Selenium monochloride 2ΠC∞v
886 SeBr Selenium monobromide   
887 BrCl Bromine monochloride 1ΣC∞v
888 F2 Fluorine diatomic 1ΣgD∞h
889 F2- flourine diatomic anion 2ΣuD∞h
890 F2+ flourine diatomic cation 2ΠgD∞h
891 ClF Chlorine monofluoride 1Σ+C∞v
892 ClF- clorine monofluoride anion 2ΣC∞v
893 ClF+ clorine monofluoride cation 2ΠC∞v
894 Cl2 Chlorine diatomic 1ΣgD∞h
895 Cl2- chlorine diatomic anion 2ΣuD∞h
896 Cl2+ chlorine diatomic cation 2ΠgD∞h
897 BrF Bromine monofluoride 1ΣC∞v
898 BrF- bromine fluoride anion 2ΣC∞v
899 BrF+ bromine fluoride cation 2ΠC∞v
900 BrCl- bromine chloride anion 2ΣC∞v
901 BrCl+ bromine chloride cation 2ΠC∞v
902 IF Iodine monofluoride 1ΣC∞v
903 Br2 Bromine diatomic 1ΣgD∞h
904 Br2- bromine diatomic anion 2ΣuD∞h
905 Br2+ bromine diatomic cation 2ΠgD∞h
906 ICl Iodine monochloride 1ΣC∞v
907 IBr Iodine monobromide 1ΣC∞v
908 I2 Iodine diatomic 1ΣgD∞h
909 I2+ Iodine diatomic cation 2ΠgD∞v
910 HCF Fluoromethylene 1A'Cs
911 HCF Fluoromethylene 3A"Cs
912 HCCl Chloromethylene 1A'Cs
913 HCCl Chloromethylene 3A"Cs
914 HCCl Chloromethylene 3ΣC∞v
915 HSiF fluorosilylene   
916 HSiCl Chlorosilylene   
917 HSiBr monobromosilylene   
918 CHBr bromomethylene 1A'Cs
919 CHBr bromomethylene 3A"Cs
920 HOF Hypofluorous acid 1A'Cs
921 DOCl Hypochlorous acid-d 1A'Cs
922 HOCl hypochlorous acid 1A'Cs
923 HOCl+ hypochlorous acid cation   
924 HOBr Hypobromous acid 1A'Cs
925 HOBr+ Hypobromous acid cation 2A"Cs
926 F2H+ Fluorine, protonated 1A'Cs
927 FHF- Hydrogen difluoride anion 1ΣgD∞h
928 ClFH+ Chlorine fluoride, F-protonated   
929 FClH+ Chlorine fluoride, Cl-protonated   
930 Cl2H+ Chlorine, protonated 1A'Cs
931 CH2Br bromomethyl radical 2A'Cs
932 CH2Br bromomethyl radical   
933 CH2F fluoromethyl radical 2ACs
934 CH2F+ fluoromethyl cation   
935 CH2Cl+ chloromethyl cation   
936 CH2Cl chloromethyl radical 2A'Cs
937 CH2Cl chloromethyl radical 2B1C2v
938 NH2F monofluoroamine 1A'Cs
939 NH2Cl chloramine 1A'Cs
940 H2F2 Hydrogen fluoride dimer 1AgCs
941 CH3F+ methyl fluoride cation   
942 CD3F methylfluoride-d3 1A1C3v
943 CH3F Methyl fluoride 1A1C3v
944 CD3Cl methyl chloride d3 1A1C3v
945 CH3Cl Methyl chloride 1A1C3v
946 CH3Cl+ Methyl chloride cation   
947 SiH3F monofluorosilane 1A1C3v
948 SiH3Cl chlorosilane 1A1C1
949 CH3Br methyl bromide 1A1C3v
950 GeH3F monofluorogermane   
951 GeH3Cl monochlorogermane   
952 SiH3Br bromosilane 1A1C3v
953 CH3I methyl iodide 1A1C3v
954 NH3Cl+ protonated monochloroammonia   
955 CH3ClH+ methyl chloride, protonated   
956 NH4Cl Ammonium chloride   
957 LiNe+ Lithium Neon cation   
958 Ne2 Neon diatomic 1ΣgD∞h
959 Ne2+ Neon diatomic cation 2ΣuD∞h
960 Ar2 Argon diatomic 1SgD∞h
961 Ar2+ Argon diatomic cation 2ΣuD∞h
962 C3 carbon trimer 1ΣgD∞h
963 C3 carbon trimer 1A1C2v
964 C3+ carbon trimer cation 2ΣuD∞h
965 C3+ carbon trimer cation 2B2C2v
966 SiC2 Silicon dicarbide   
967 C3H3 cyclopropenyl radical 2A'Cs
968 C3H3 Propargyl radical 2B1Cs
969 C3H3- Propargyl anion 1A'Cs
970 C3H3+ cyclopropenyl cation 1A1D3h
971 C3H3+ Propargyl cation 1A1C2v
972 C3H4 cyclopropene 1A1C2v
973 CH2CCH2 allene 1A1D2d
974 CH3CCH propyne 1A'C3v
975 C3H5 Allyl radical 2A2C2v
976 C3H5+ Allyl cation 1A1C2v
977 CH3CHCH 1-propenyl radical 2A'Cs
978 Zn(CH3)2 dimethyl zinc 1A1'D3h
979 C3H6 Cyclopropane 1A1'D3h
980 CH2CHCH3 Propene 1A'Cs
981 C3H7 n-Propyl radical 2A"C1
982 C3H7+ cyclopropane, protonated   
983 CH3CHCH3 Isopropyl radical 2AC2
984 CH3CHCH3+ Isopropyl cation 1AC2
985 C3H8 Propane 1A1C2v
986 SiH2(CH3)2 dimethylsilane 1A1C2v
987 Si3H8 trisilane   
988 LiCN lithium cyanide 1ΣC*V LiCN
989 KCN Potassium cyanide 1ΣC∞v
990 KCN Potassium cyanide 1ΣC∞v
991 KCN Potassium cyanide 1A'Cs
992 ZnCN Zinc monocyanide 2ΣC∞v
993 ZnNC Zinc isocyanide 2ΣC∞v
994 AlCN Aluminum monocyanide   
995 AlNC Aluminum isocyanide   
996 CN2 3H-Diazirin-3-ylidene 1A1C2v
997 CNN Diazocarbene   
998 NCN Cyanoimidogen 3ΣgD∞h
999 NCN Cyanoimidogen 1ΣgD∞h
1000 N3 azide radical 2ΠgD∞h
1001 N3- azide anion 1ΣGD∞h
1002 N3+ azide cation 3ΣgD∞h
1003 N3+ azide cation 3ΣC∞v
1004 HN3 hydrogen azide 1A'Cs
1005 HN3+ Hydrazoic acid cation   
1006 HNCNH diiminomethane 1AC2
1007 CH2N2 diazirine 1A1C2v
1008 CH2NN diazomethane 1A1C2v
1009 NH2CN cyanamide 1A'Cs
1010 NH2CN cyanamide 1A1C2v
1011 HNNNH+ 1,2-Triazadienium   
1012 NH2NN+ hydrazoic acid, protonated   
1013 CH3CN Acetonitrile 1A1C3v
1014 CH3CN- acetonitrile anion 2EC3v
1015 CH3CN- acetonitrile anion 2A'Cs
1016 CH3CN+ Acetonitrile cation 2EC3v
1017 CH3CN+ Acetonitrile cation 2A"Cs
1018 CH3NC methyl isocyanide 1A1C3v
1019 CHNCH2 2H-Azirine   
1020 CHNHCH 1H-Azirine   
1021 H2CCNH Ethenimine   
1022 H2CNCH methyleneaminomethylene   
1023 HCCNH2 Ethynamine   
1024 HCNCH2+ 2H-Azirine cation   
1025 HNCNH2+ diiminomethane, protonated 1A'Cs
1026 NCNH3+ Cyanamide, protonated 1A1C3v
1027 NH2CNH+ cyanamide, cn protonated   
1028 NH3CN+ cyanamide, amine protonated   
1029 CH2CHNH vinylazine 2A"CS trans
1030 CH3CHN methylmethaniminyl radical 2A'Cs
1031 NHCHNH2 aminomethanimine 1AC1
1032 C2H5N Aziridine 1A'C1
1033 CH2CHNH2 aminoethene 1AC1
1034 CH2NCH3 N-methylmethanimine 1A'Cs
1035 CH3CHNH ethanimine 1A'CS NH up
1036 CH3CHNH ethanimine 1A'CS NH down
1037 C2H5NH+ Protonated Aziridine 1A1C2v
1038 C2H6N+ aziridine, protonated 1A1C2v
1039 NH2CH2NH2 diaminomethane 1A1C2v
1040 CH3CH2NH2 Ethylamine 1A'Cs
1041 CH3CH2NH2 Ethylamine   
1042 CH3NHCH3 Dimethylamine 1A'Cs
1043 CH3PHCH3 dimethylphosphine 1A'Cs
1044 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1045 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1046 Li2O dilithium oxide 1ΣgD∞h
1047 Li2O+ dilithium oxide cation 2ΠD∞h
1048 Na2O disodium monoxide 1ΣgLinear
1049 Na2O disodium monoxide 1A1C2v
1050 Na2S Sodium sulfide   
1051 Na2S Sodium sulfide   
1052 LiO2 Lithium dioxide   
1053 NaO2 Sodium superoxide   
1054 CCO Dicarbon monoxide 3ΣC∞v
1055 CCO Dicarbon monoxide 1ΠC∞v
1056 CNO- fulminate 1ΣC∞v
1057 NCO isocyanato radical 2ΠC∞v
1058 NCO- cyanate 1ΣC∞v
1059 SCN thiocyanato radical 2ΠC∞v
1060 SCN- thiocyanide anion 1ΣC∞v
1061 BO2 Boron dioxide 2A'D∞h
1062 BO2- Boron dioxide anion 1ΣgD∞h
1063 BO2+ Boron dioxide cation 3ΣgD∞h
1064 BO2+ Boron dioxide cation 1ΠgD∞h
1065 N2O Nitrous oxide 1ΣC∞v
1066 N2O- Nitrous oxide anion 2A'Cs
1067 N2O+ Nitrous oxide cation 2ΠC∞v
1068 NNS Nitrogen sulfide 1ΣC∞v
1069 PPO Phosphorus oxide phosphide 1ΣC∞v
1070 CO2 Carbon dioxide 1ΣgD∞h
1071 CO2- Carbon dioxide anion 2A1C2v
1072 CO2+ Carbon dioxide cation 2ΠgD∞h
1073 CO2+ Carbon dioxide cation 2ΠC∞v
1074 OCS Carbonyl sulfide 1ΣC∞v
1075 OCS+ Carbonyl sulfide cation 2ΠC∞v
1076 SiO2 silicon dioxide 1ΣgD∞h
1077 CS2 Carbon disulfide 1ΣgD∞h
1078 CS2- Carbon disulfide anion 2A1C2v
1079 CS2+ Carbon disulfide cation 2ΠD∞h
1080 TiO2 Titanium dioxide 1A1C2v
1081 GeO2 Germanium dioxide 1ΣgD∞h
1082 OCSe Carbonyl selenide 1ΣC∞v
1083 SCSe Carbon sulfide selenide   
1084 GeS2 Germanium disulfide 1ΣGD∞h
1085 NO2 Nitrogen dioxide 2A1C2v
1086 NO2- Nitrogen dioxide anion 1A1C2v
1087 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1088 NSO sulfinyl amidogen   
1089 PO2 Phosphorus dioxide 2A1C2v
1090 PO2- Phosphorus dioxide anion 1A1C2v
1091 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1092 SNO Nitrogen oxide sulfide   
1093 AsO2 Aresenic dioxide 2A1C2v
1094 O3 Ozone 1A1Cs
1095 O3- Ozone anion 2B1C2v
1096 O3+ Ozone cation 2A1C2v
1097 SO2 Sulfur dioxide 1A1C2v
1098 SO2- Sulfur dioxide anion 2B1C2v
1099 SO2+ Sulfur dioxide cation 2A1C2v
1100 SSO Disulfur monoxide 1A'Cs
1101 S3 Sulfur trimer 1A1C2v
1102 S3 Sulfur trimer   
1103 S3- Sulfur trimer anion 2B1C2v
1104 S3+ Sulfur trimer cation 2B2C2v
1105 SeO2 Selenium dioxide 1A1C2v
1106 SeO2+ Selenium dioxide cation 2A1C2v
1107 HCCO ketenyl radical 2ΠC∞v
1108 HCCO ketenyl radical 2A"Cs
1109 HCNO fulminic acid 1ΣC∞v
1110 HCNO fulminic acid 1A'Cs
1111 HNCO Isocyanic acid 1A'Cs
1112 HOCN cyanic acid 1A'Cs
1113 HNCS Isothiocyanic acid   
1114 HSCN thiocyanic acid 1A'Cs
1115 HCO2- formate anion 1A1C2v
1116 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1117 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1118 HCOO formate neutral radical 2A'Cs
1119 HOCO Hydrocarboxyl radical 1A'cis
1120 HOCO Hydrocarboxyl radical 1A'trans
1121 HOCO+ Hydrocarboxyl cation 1A'Cs
1122 HNO2 Nitrous acid 1A'Cs
1123 HNO2+ nitrous acid cation 2A'Cs
1124 O3H+ protonated ozone 1A'Cs
1125 O3H+ protonated ozone   
1126 SO2H+ protonated sulfur dioxide 1A'Cs
1127 C2H2O Oxirene 1A1C2v
1128 CH2CO Ketene 1A1C2v
1129 CH2CO+ Ketene cation 2B1C2v
1130 HCCOH ethynol 1A'Cs
1131 CH2CS Thioketene   
1132 Be(OH)2 Beryllium hydroxide   
1133 Be(OH)2 Beryllium hydroxide   
1134 Mg(OH)2 Magnesium dihydroxide 1AgC2h
1135 Mg(OH)2 Magnesium dihydroxide 1AC2
1136 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1137 NH2NO Nitrosamide 1AC1
1138 CH2O2 Dioxirane 1A1C2v
1139 H2COO Dioxymethyl radical 2A'Cs
1140 H2COO+ dioxymethyl cation 2A'Cs
1141 HCOOH Formic acid 1A'Cs
1142 HCOOH Formic acid   
1143 H2O3 Hydrogen trioxide 1AC2
1144 HSSSH trisulfane 1AC2
1145 HSSSH trisulfane 1A'Cs
1146 NaOCH3 Sodium methoxide 1A1C3v
1147 CH2BOH hydroxy(methylene)borane 1A'Cs
1148 BH3CO Borane carbonyl 1A1C3v
1149 CH3BO Borane, methyloxo- 1A1C3v
1150 CH2CHO Vinyloxy radical 2A"Cs
1151 CH2COH+ ketene, protonated   
1152 CH3CO Acetyl radical 2A'Cs
1153 CH3CO- Acetyl anion 1A'Cs
1154 CH3CO+ acetyl cation 1A1C3v
1155 CH2NOH formaldoxime 1A'Cs
1156 CH3NO nitrosomethane 1A'Cs
1157 CHONH2 formamide 1A'Planar
1158 CHONH2 formamide 1ANon-Planar
1159 CNOH3 1,2-oxaziridine 1AC1
1160 HOCHNH hydroxymethylimine 1A'CS H all up
1161 HOCHNH hydroxymethylimine 1A'CS OH down
1162 HOCHNH hydroxymethylimine 1A'CS CH up
1163 CHSNH2 thioformamide   
1164 NHCHSH Methanimidothioic acid   
1165 CH2OOH CH2OOH radical 2AC1
1166 CH3OO methylperoxy radical 2A"Cs
1167 CH3OO- methylperoxy anion 1A'Cs
1168 CH3OO+ methylperoxy cation 1A'Cs
1169 C2H4O Ethylene oxide 1A1C2v
1170 C2H4O+ ethylene oxide cation   
1171 CH2CHOH ethenol 1A'Cs
1172 CH3CHO Acetaldehyde 1A'Cs
1173 CH3CHO+ acetaldehyde cation   
1174 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1175 C2H4S Thiirane 1A1C2v
1176 CH2CHSH Ethenethiol   
1177 CH3CHS Thioacetaldehyde 1A'C1
1178 H2CONH2+ protonated formamide 1A'Cs
1179 NH2CHOH+ Formamide, O-protonated   
1180 CH2(OH)2 methanediol 1AC2
1181 CH3OOH Methyl peroxide 1AC1
1182 CH3SSH Hydrogen methyl disulfide   
1183 HSCH2SH Methanedithiol   
1184 H2OH2CO water formaldehyde dimer 1AC1
1185 C2H4OH+ ethylene oxide, protonated 1A'Cs
1186 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1187 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1188 CH3CH2O Ethoxy radical 2A'Cs
1189 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1190 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1191 CH3OCH2 methoxymethyl radical 2AC1
1192 NH2CH2OH aminomethanol   
1193 CH3CH2OH Ethanol 1A'Cs
1194 CH3OCH3 Dimethyl ether 1A1C2v
1195 CH3CH2SH ethanethiol 1A'Cs
1196 CH3CH2SH ethanethiol 1AC1
1197 CH3SCH3 Dimethyl sulfide 1A1C2v
1198 CH3SCH3+ dimethyl sulfide cation   
1199 CH3SeCH3 dimethylselenide 1A1C2v
1200 CH3OHH2O methanol water dimer 1A'C1
1201 H2OCH3OH water methanol dimer 1AC1
1202 CuF2 Copper difluoride 2ΠgD∞h
1203 ZnF2 Zinc difluoride 1ΣGD∞h
1204 CNF iso cyanogen fluoride 1ΣC∞v
1205 FCN Cyanogen fluoride 1ΣC∞v
1206 ClCN chlorocyanogen 1ΣC∞v
1207 BrCN Cyanogen bromide 1ΣC∞v
1208 ICN Cyanogen iodide 1ΣC∞v
1209 FBO Boron monofluoride monoxide   
1210 BeF2 Beryllium fluoride 1ΣgD∞h
1211 MgF2 Magnesium fluoride 1ΣgD∞h
1212 BeCl2 Beryllium chloride 1ΣgD∞h
1213 MgCl2 Magnesium dichloride 1ΣgC2v
1214 CaCl2 Calcium Chloride 1ΣgD∞h
1215 ZnCl2 Zinc dichloride 1ΣGD∞h
1216 BeBr2 Beryllium bromide   
1217 CaBr2 Calcium dibromide   
1218 CaF2 Calcium difluoride 1ΣgC2v
1219 FCO Carbonyl fluoride 2A'Cs
1220 FCO+ Carbonyl fluoride cation 1ΣC∞v
1221 ClCO carbonyl monochloride 2A'Cs
1222 BF2 Boron difluoride radical 2A1C2v
1223 FNO Nitrosyl fluoride 1A'Cs
1224 ClNO Nitrosyl chloride 1A'Cs
1225 FNS Thionitrosyl fluoride 1A'Cs
1226 FSN Thiazyl fluoride 1A'Cs
1227 OPCl Phosphorus oxychloride   
1228 BrNO Nitrosyl bromide 1A'Cs
1229 CF2 Difluoromethylene 1A1D∞h
1230 CF2 Difluoromethylene 3B1C2v
1231 CF2- Difluoromethylene anion 2B1C2v
1232 CF2+ Difluoromethylene cation 2A1C2v
1233 CFCl chlorofluoromethylene 1A'Cs
1234 SiF2 Silicon difluoride 1A1C2v
1235 SiF2 Silicon difluoride 3B1C2v
1236 SiF2+ Silicon difluoride cation 2A1C2v
1237 CCl2 dichloromethylene 1A1C2v
1238 CCl2- dichloromethylene anion 2B1C2v
1239 CCl2+ dichloromethylene cation 2A1C2v
1240 SiCl2 Dichlorosilylene 1A1C2v
1241 GeF2 Germanium difluoride 1A1C2v
1242 GeCl2 Germanium dichloride 1A1C2v
1243 CBr2 dibromomethylene 1A1C2v
1244 CBr2 dibromomethylene 3B1C2v
1245 FOO Dioxygen monofluoride radical 2A"Cs
1246 FOO+ Fluorine dioxide cation   
1247 ClOO chloroperoxy radical 2A"Cs
1248 ClOO+ chloroperoxy cation 1A'Cs
1249 OClO Chlorine dioxide 2B1D∞h
1250 OClO- Chlorine dioxide anion 1A'Cs
1251 OClO+ Chlorine dioxide cation 1A1C2v
1252 ClSO Sulfur chloride oxide 2A"Cs
1253 ClS2 Sulfur chloride 2A"Cs
1254 BrOO Bromine dioxide   
1255 OBrO Bromine dioxide radical 2B1C2v
1256 NF2 Difluoroamino radical 2B1C2v
1257 NF2+ Difluoroamino cation 1A1C2v
1258 PF2 Phosphorus difluoride   
1259 PF2+ Phosphorus difluoride cation   
1260 FClO chlorosyl fluoride 1A'Cs
1261 F2O Difluorine monoxide 1A1C2v
1262 ClOF Chlorine hypofluorite 1A'Cs
1263 SF2 sulfur difluoride 1A1C2v
1264 SF2- sulfur difluoride anion 2A'Cs
1265 SF2- sulfur difluoride anion 2ΠD∞h
1266 SF2+ sulfur difluoride cation 2B1C2v
1267 Cl2O Dichlorine monoxide 1A1C2v
1268 SCl2 Sulfur dichloride 1A1C2v
1269 SeF2 Selenium difluoride   
1270 BrOCl Bromine hypochlorite 1A'Cs
1271 SeCl2 Selenium Dichloride   
1272 SBr2 Sulfur dibromide   
1273 SeBr2 Selenium dibromide   
1274 BrOBr Bromine oxide 1A1C2v
1275 F3- trifluoride anion 1ΣgD∞h
1276 Cl3- trichloride anion 1ΣgD∞h
1277 Br3- tribromide anion   
1278 SFCl Sulfur chloride fluoride   
1279 HCCF Fluoroacetylene 1ΣC∞v
1280 HCCF+ fluoroacetylene cation 2ΠC∞v
1281 HCCCl Chloroacetylene 1ΣC∞v
1282 HCCBr bromoacetylene 1ΣC∞v
1283 HFCO formyl fluoride 1A'Cs
1284 HFCO+ formyl fluoride cation 2A'Cs
1285 COHCl Formyl chloride 1A'Cs
1286 COHBr Formyl bromide 1A'Cs
1287 BHF2 Difluoroborane 1A1C2v
1288 BHCl2 Borane, dichloro- 1A1C2v
1289 CHCl2 dichloromethyl radical 2B1C2v
1290 CHCl2 dichloromethyl radical 2A'Cs
1291 CHF2 difluoromethyl radical 2ACs
1292 CHF2+ difluoromethyl cation   
1293 CHFCl Chlorofluoromethyl radical   
1294 CHFCl+ Chlorofluoromethyl cation   
1295 CHCl2+ dichloromethyl cation   
1296 CHBr2 dibromomethyl radical   
1297 HOClO Chlorous acid 1AC1
1298 HOClO Chlorous acid 1A'Cs
1299 NHF2 difluoramine   
1300 NHCl2 dichloroamine   
1301 CH2F2 Methane, difluoro- 1A1C2v
1302 CH2FCl fluorochloromethane 1A'Cs
1303 SiH2F2 difluorosilane   
1304 CH2Cl2 Methylene chloride 1A1C2v
1305 CH2BrF Methane, bromofluoro- 1A'Cs
1306 CH2BrCl Methane, bromochloro- 1A'Cs
1307 CH2FI fluoroiodomethane   
1308 CH2Br2 dibromomethane 1A1C2v
1309 CH2I2 Diiodomethane   
1310 SiH2Cl2 dichlorosilane 1A1C2v
1311 CH3MgBr Methyl Magnesium Bromide   
1312 CH2CHF Ethene, fluoro- 1A'Cs
1313 CH2CHF+ fluoroethene cation 2A"Cs
1314 C2H3Cl Ethene, chloro- 1A'Cs
1315 C2H3Br vinyl bromide 1A'Cs
1316 CH2FOH fluoromethanol   
1317 CH3OCl methyl hypochlorite 1A'Cs
1318 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1319 CHClCH3 1-chloroethyl radical 2AC1
1320 C2H5F fluoroethane 1A'Cs
1321 CH3CH2Cl Ethyl chloride 1A'Cs
1322 C2H5Br Ethyl bromide 1A'Cs
1323 C2H5I Ethyl iodide   
1324 KrF2 Krypton difluoride 1ΣGD∞h
1325 B4H10 Tetraborane(10) 1A1C2v
1326 C4 Carbon tetramer 3ΣgD∞h
1327 C4 Carbon tetramer   
1328 C4+ Carbon tetramer cation 2ΠgD∞h
1329 C4H2 Diacetylene 1ΣgD∞h
1330 C4H2 Diacetylene 1AGC∞v
1331 C4H2+ diacetlyene cation 2ΠgD∞h
1332 C2H3CCH 1-Buten-3-yne 1A'C1
1333 C4H4 cyclobutadiene 1AgD2h
1334 C4H4 cyclobutadiene 1A1gD4h
1335 C4H4 Tetrahedrane   
1336 H2CCCCH2 Butatriene 1AgD2h
1337 C4H6 1-Methylcyclopropene 1AC1
1338 C4H6 Cyclobutene 1A1C2v
1339 C4H6 Methylenecyclopropane 1A1C2v
1340 CH2CCHCH3 1,2-Butadiene 1A'C1
1341 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1342 CH2CHCHCH2 1,3-Butadiene 1AC2
1343 CH3CCCH3 2-Butyne 1A1'D3h
1344 CHCCH2CH3 1-Butyne 1A'Cs
1345 CH3CHCHCH2 methylallyl radical 2A"Cs
1346 C4H8 methylcyclopropane 1A'Cs
1347 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1348 CH2CHCH2CH3 1-Butene 1AC1
1349 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1350 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1351 Al(CH3)3 trimethyl aluminum 1A'C3h
1352 C(CH3)3 Tert-butyl radical 2A"C3v
1353 CH2CH(CH3)2 Isobutyl radical 2A'C1
1354 CH3CHCH2CH3 2-Butyl radical 1AC1
1355 CH3CH(CH3)CH3 Isobutane 1A1C3v
1356 CH3CH2CH2CH3 Butane 1AgAnti
1357 CH3CH2CH2CH3 Butane 1AGauche
1358 SiH(CH3)3 trimethylsilane 1A1C3v
1359 Li3N trilithium nitride 1A'D3h
1360 Li3N trilithium nitride 1A1C3v
1361 C2N2 Cyanogen 1ΣgD∞h
1362 C2N2+ Cyanogen cation 2ΠgD∞h
1363 P4 Phosphorus tetramer 1A1Td
1364 As4 Arsenic tetramer 1A1Td
1365 HCCCN Cyanoacetylene 1ΣC∞v
1366 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1367 H2CNCN cyanamide, methylene   
1368 HNCCNH Ethenediimine   
1369 C3H3N acrylonitrile 1A'Cs
1370 C3H3N+ acrylonitrile cation 2A"Cs
1371 CH3N3 methyl azide 1A'Cs
1372 NH2CCNH2 Diaminoacetylene 1AC2
1373 NH2CH2CN Aminoacetonitrile 1A'Cs
1374 CH3NHN2+ methyl azide, protonated 1AC1
1375 C2H5CN ethyl cyanide 1A'Cs
1376 CH5N3 Guanidine 1AC1
1377 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1378 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1379 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1AC2
1380 H2NCHCHNH2 diaminoethylene   
1381 CH6N3+ guanidinium 1A1'D3h
1382 CH6N3+ guanidinium 1A1D3
1383 C3H7N Cyclopropylamine 1A'C1
1384 CH7N3 triaminomethane   
1385 C4H8 cyclobutane 1A1D2d
1386 C2H8N2 Ethylenediamine 1AgC2h
1387 CH3NHNHCH3 dimethyl hydrazine 1AC2
1388 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1389 N(CH3)3 Trimethylamine 1A1C3v
1390 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1391 P(CH3)3 trimethylphosphine 1A1C3v
1392 N(SiH3)3 trisilylamine   
1393 As(CH3)3 trimethyl arsine 1A1C3v
1394 (CH3)3NH+ protonated trimethyl amine   
1395 C3H7NH3+ n-propylamine, protonated 1A'Cs
1396 Na2O2 disodium dioxide   
1397 K2O2 dipotassium dioxide   
1398 C3O Tricarbon monoxide 1ΣC∞v
1399 B2O2 Diboron dioxide 1ΣgD∞h
1400 ONNO NO dimer 1Agtrans C2H
1401 ONNO NO dimer 1A1cis C2V
1402 S2N2 Disulfur dinitride 1AGD2h
1403 CO3-- carbonate 1A1'D3h
1404 CS3-- Carbonotrithioate   
1405 NO3 Nitrogen trioxide 2A1'all bonds equal
1406 NO3 Nitrogen trioxide 2B2one long, two short
1407 NO3- nitrate anion 1A1'D3h
1408 NO3+ nitrogen trioxide cation 1A1C2v
1409 NO3+ nitrogen trioxide cation 1A1'D3h
1410 SO3 Sulfur trioxide 1A1'D3h
1411 SO3- Sulfur trioxide anion 2A1pyramidal
1412 SO3- Sulfur trioxide anion 2A2"planar
1413 SO3-- Sulfate dianion   
1414 SO3+ Sulfur trioxide cation 2A2'D3h
1415 SeO3 selenium trioxide 1A1'D3h
1416 SeO3 selenium trioxide 1A1C2v
1417 S4 Sulfur tetramer   
1418 S4 Sulfur tetramer   
1419 S4 Sulfur tetramer   
1420 HCO3- bicarbonate anion 1A'Cs
1421 HCO3- bicarbonate anion   
1422 HNO3 Nitric acid 1A'Cs
1423 HSO3 Hydroxysulfonyl radical 2AC1
1424 NH2NO2 nitramide 1A'Cs
1425 C3H2O Propadienal   
1426 C3H2O Propadienal   
1427 C2H2O2 Ethanedial 1AgC2h
1428 C2H2O2+ Ethanedial cation 2AGC2h
1429 H2CO3 Carbonic acid 1A1C2v
1430 H2NO3+ Nitric Acid, Protonated 1A1C2v
1431 H2SO3 Sulfurous acid 1A'Cs
1432 CH3NCO methylisocyante   
1433 HOCH2CN cyanomethanol   
1434 CH3COO- acetate anion 1A'eclipsed
1435 CH3NO2 Methane, nitro- 1A'Cs
1436 CH3ONO Methyl nitrite 1A'C1
1437 NH2COOH Carbamic acid 1A'Cs
1438 NH2COOH Carbamic acid 1AC1
1439 H3BO3 Boric acid 1A'C3h
1440 H3AlO3 Aluminum hydroxide   
1441 H3CO3+ carbonic acid, protonated 1A'C3h
1442 C3H4O 2-Propyn-1-ol 1A'Cs
1443 C3H4O allenol 1A'Cs
1444 C3H4O Cyclopropanone 1A1C2v
1445 C3H4O Methylketene 1A'Cs
1446 CH2CHCHO Acrolein 1A'Cs
1447 CH2CHCHO Acrolein   
1448 NH2CONH2 Urea 1AC2
1449 NH2CONH2 Urea 1A'Cs
1450 NH2CONH2 Urea 1A1C2v
1451 NH2CONH2+ Urea cation 2A2C2
1452 NH2CSNH2 Thiourea 1AC2
1453 C2H4O2 1,3-dioxetane 1AgD2h
1454 C2H4O2 1,3-dioxetane  C2v
1455 CH3COOH Acetic acid 1A'Cs
1456 CH3OCHO methyl formate 1A'Cs
1457 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1458 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1459 NH3COOH+ protonated Carbamic acid 1A'Cs
1460 H2OHCOOH Water formic acid dimer 1 1AC1
1461 H2OHCOOH Water formic acid dimer 2 1AC1
1462 HCOOHH2O Formic acid water dimer 1AC1
1463 HOCH2OOH hydroxy methyl peroxide 1AC1
1464 CH3COCH2 Acetonyl radical 2A"Cs
1465 CH2C(OH)NH2 1-amino vinyl alchohol   
1466 CH3C(OH)=NH Ethaninidic acid   
1467 CH3CHNOH Acetaldoxime 1A'CS trans
1468 CH3CHNOH Acetaldoxime 1A'CS cis
1469 CH3CONH2 Acetamide 1A'C1
1470 HCONHCH3 N-methylformamide 1A'CS cis
1471 HCONHCH3 N-methylformamide 1A'CS trans
1472 CH3CSNH2 Ethanethioamide   
1473 CH5N2O+ urea, N-protonated 1A'Cs
1474 H2NCOHNH2+ urea, protonated 1A'Cs
1475 C2H5OO ethylperoxy radical 2A'Cs
1476 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1477 C3H5OH Cyclopropanol 1AC1
1478 C3H6O 2-Propen-1-ol 1AC1
1479 C3H6O Acetone enol 1A'Cs
1480 C3H6O Oxetane 1A1C2v
1481 C3H6O Oxetane 1A'Cs
1482 C3H6O Propylene oxide 1AC1
1483 CH3CH2CHO Propanal 1A'Cs
1484 CH3COCH3 Acetone 1A1C2v
1485 CH3COCH3 Acetone 3A"Cs
1486 CH3COCH3- acetone anion 2A'Cs
1487 C3H6S Thietane 1A'Cs
1488 C3H6S Thiirane, methyl- 1AC1
1489 CH3CSCH3 Thioacetone 1A1C2v
1490 C2H6O2 1,2-Ethanediol 1AgC2h
1491 CH3OOCH3 dimethylperoxide 1AgC2h
1492 CH3OOCH3 dimethylperoxide 1AC2
1493 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1494 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1495 CH3SSCH3 Disulfide, dimethyl 1AC2
1496 HOCH2CH2NH2 monoethanolamine 1A'Cs
1497 HOCH2CH2NH2 monoethanolamine 1AC1 OH out
1498 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1499 C3H7OH 1-Propanol 1A'Cs
1500 C3H7OH 1-Propanol   
1501 CH3CHOHCH3 Isopropyl alcohol 1AC1
1502 C3H7SH 1-Propanethiol 1A'Cs
1503 CH3CHSHCH3 2-Propanethiol 1A'Cs
1504 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1505 H2OCH3OCH3 water dimethylether dimer 1AC1
1506 Li2F2 Lithium fluoride dimer   
1507 Na2Cl2 Disodium dichloride 1AgC2h
1508 C2F2 difluoroacetylene 1ΣgD∞h
1509 C2Cl2 dichloroacetylene 1ΣgC2h
1510 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1511 FNO2 Nitryl fluoride 1A1C2v
1512 FONO Nitrosyl hypofluorite 1A'CS cis
1513 ClNO2 Nitryl chloride 1A1C2v
1514 ClONO chlorine nitrite 1A'CS cis
1515 BrONO Bromine nitrite 1A'CS trans
1516 BrONO Bromine nitrite 1A'CS cis
1517 N2F2 (Z)-Difluorodiazene 1A1C2v
1518 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1519 CF2O Carbonic difluoride 1A1C2v
1520 CF2O+ Carbonic difluoride cation   
1521 COFCl Carbonic chloride fluoride 1A'Cs
1522 CCl2O Phosgene 1A1C2v
1523 Cl2CS Thiophosgene 1A1C2v
1524 COBr2 Carbonic dibromide 1A1C2v
1525 BF3 Borane, trifluoro- 1A'D3h
1526 BF3- Borane, trifluoro- anion 2A1D3h
1527 BF3- Borane, trifluoro- anion 2A1C3v
1528 BF3+ boron trifluoride cation 2A2'D3h
1529 BF3+ boron trifluoride cation 2B2C2v
1530 BF3+ boron trifluoride cation   
1531 AlF3 Aluminum trifluoride 1A1'D3h
1532 BClF2 Chlorodifluoroborane   
1533 AlF2Cl Aluminum chloride difluoride 1A1C2v
1534 ScF3 Scandium trifluoride 1A1'D3h
1535 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1536 BCl3 Borane, trichloro- 1A1'D3h
1537 BCl3+ Boron Trichloride cation   
1538 GaF3 Gallium trifluoride 1A1'D3h
1539 AlCl3 Aluminum trichloride 1A1'D3h
1540 GaCl3 Gallium trichloride 1A1'D3h
1541 BBr3 Boron tribromide 1A1'D3h
1542 ClO3- chlorate anion 1A1C3v
1543 CF3 Trifluoromethyl radical 2A1C3v
1544 CF3- Trifluoromethyl anion 1A1C3v
1545 CF3+ Trifluoromethyl cation 1A1'D3h
1546 CF2Cl difluorochloromethyl radical   
1547 SiF3 Silicon trifluoride radical 2A1C3v
1548 SiF3+ Silicon trifluoride cation 1A1'D3h
1549 CFCl2 dichlorofluoromethyl radical   
1550 CCl3 Trichloromethyl radical 2A1C3
1551 CCl3- Trichloromethyl anion 1A1C3v
1552 CCl3+ Trichloromethyl cation 1A1'D3h
1553 SiCl3 trichlorosilyl radical 2A1C3v
1554 SiCl3+ trichlorosilyl cation 1A1'D3h
1555 CBr3 tribromomethyl radical   
1556 FOOF Perfluoroperoxide 1AC2
1557 ClO2F Chloryl fluoride 1A'Cs
1558 F2SO Thionyl Fluoride 1A'Cs
1559 ClOOCl Dichlorine dioxide 1AC2
1560 FSSF Difluorodisulfane 1AC2
1561 S2F2 Thio-thionyl fluoride 1A'Cs
1562 SOCl2 thionyl chloride 1A'Cs
1563 SSCl2 Thiothionyl chloride   
1564 SeOCl2 selenium oxychloride 1A'Cs
1565 NF3 Nitrogen trifluoride 1A1C3v
1566 NF3- Nitrogen trifluoride anion 2A1C3v
1567 NF3- Nitrogen trifluoride anion 2ACs
1568 NF3+ Nitrogen trifluoride cation 2A1C3v
1569 PF3 Phosphorus trifluoride 1A1C3v
1570 NCl3 nitrogen trichloride 1A1C3v
1571 AsF3 Arsenic trifluoride 1A1C3v
1572 PCl3 Phosphorus trichloride 1A1C3v
1573 AsCl3 Arsenous trichloride 1A1C3v
1574 NBr3 Nitrogen Tribromide 1A1C3v
1575 PBr3 Phosphorus tribromide 1A1C3v
1576 NI3 Nitrogen triiodide   
1577 PI3 Phosphorus triiodide   
1578 ClSSCl Disulfur dichloride 1AC2
1579 SF3 Sulfur trifluoride 2A'Cs
1580 ClF3 Chlorine trifluoride 1A1'D3h
1581 ClF3 Chlorine trifluoride 1A1C2v
1582 BrF3 Bromine trifluoride 1A1C2v
1583 HClO3 Chloric Acid 1A'Cs
1584 HClO3 Chloric Acid 1AC1
1585 CHF3 Methane, trifluoro- 1A1C3v
1586 CHF2Cl difluorochloromethane 1A'Cs
1587 SiHF3 trifluorosilane   
1588 CHFCl2 fluorodichloromethane 1A'Cs
1589 CDCl3 trichloromethane-d 1A1C3v
1590 CHCl3 Chloroform 1A1C3v
1591 CHBrF2 Methane, bromodifluoro- 1A'Cs
1592 SiHCl3 Trichlorosilane 1A1C3v
1593 CHFClBr fluorochlorobromomethane 1AC1
1594 CHBrCl2 Methane, bromodichloro- 1A'Cs
1595 CHBr2F dibromofluoromethane   
1596 CHClBr2 Methane, dibromochloro- 1A'Cs
1597 CHBr3 bromoform 1A1C3v
1598 NF3H+ protonated nitrogen trifluoride 1A1C3v
1599 AsF3H+ Arsenic trifluoride, protonated   
1600 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1601 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1602 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1603 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1604 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1605 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1606 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1607 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1608 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1609 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1610 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1611 CH3COF Acetyl fluoride 1A'NULL
1612 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1613 CH3COCl Acetyl Chloride 1A'Cs
1614 C2H4F2 1,2-difluoroethane 1AgC2H anti
1615 C2H4F2 1,2-difluoroethane 1AC2 gauche
1616 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1617 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1618 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1619 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1620 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1621 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1622 CH2BrCH2Cl 1-bromo-2-chloroethane   
1623 CH2BrCH2Cl 1-bromo-2-chloroethane   
1624 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1625 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1626 CH2CHCH2F Allyl Fluoride   
1627 CH2CHCH2F Allyl Fluoride   
1628 CH3CHCHF trans-1-Fluoro-1-propene   
1629 C3H5Cl 1-Propene, 3-chloro- 1AC1
1630 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1631 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1632 CH2FCH2OH 2-fluoroethanol   
1633 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1634 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1635 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1636 CH2FCH2CH3 1-Fluoropropane   
1637 CH3CHFCH3 2-Fluoropropane 1A'Cs
1638 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1639 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1640 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1641 CH3CH2CH2Br n-propyl bromide 1A'Cs
1642 CH3CHBrCH3 i-propyl bromide 1A'Cs
1643 B5H9 pentaborane9   
1644 C5H4 pentatetraene   
1645 C5H5 cyclopentadienyl radical 2B1C2v
1646 C5H5- cylopentadienyl anion 1A1'D5h
1647 C5H6 1,3-Cyclopentadiene 1A1C2v
1648 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1649 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1650 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1651 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1652 C5H6 Cyclopropylacetylene 1A'C1
1653 C5H6 Propellane 1A1D3h
1654 C5H7 1,3-pentadienyl radical 2B1C2v
1655 C5H7 cyclopentenyl radical 2A2C2v
1656 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1657 C5H8 1,2-Pentadiene 1A'C1
1658 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1659 C5H8 1,3-Pentadiene, (E)- 1A'C1
1660 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1661 C5H8 1,4-Pentadiene 1AC2
1662 C5H8 1-pentyne 1A'Cs
1663 C5H8 2,3-Pentadiene 1AC1
1664 C5H8 Bicyclo[1.1.1]pentane   
1665 C5H8 Cyclobutane, methylene- 1A'Cs
1666 C5H8 Cyclopentene 1A'Cs
1667 C5H8 Ethenylcyclopropane 1A'Cs
1668 C5H10 1-Butene, 2-methyl- 1AC1
1669 C5H10 2-Butene, 2-methyl- 1A'Cs
1670 C5H10 2-Pentene, (E)- 1A'Cs
1671 C5H10 2-Pentene, (Z)- 1AC1
1672 C5H10 Cyclopentane 1AC1
1673 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1674 CH2CHCH2CH2CH3 1-pentene 1AC1
1675 CH2CHCH2CH2CH3 1-pentene 1AC1
1676 C5H11 2-Methylbut-2-yl radical 1AC1
1677 C5H12 Butane, 2-methyl- 1AC1
1678 C5H12 Pentane 1A1C2v
1679 C5H12 Propane, 2,2-dimethyl- 1A1Td
1680 Si(CH3)4 tetramethylsilane 1A1Td
1681 N2O3 Dinitrogen trioxide 1A'Cs
1682 C3H2N2 Malononitrile 1A1Cs
1683 CH2N4 1H-Tetrazole 1A'Cs
1684 C3H3N2 imidazolyl radical 2B1C2v
1685 C3H3N2- imidizolyl anion 1A1C2v
1686 C4H4N pyrrolide radical 2A2C2v
1687 C4H4N- pyrrolide anion 1A1C2v
1688 C3H4N2 1H-Imidazole 1A'Cs
1689 C3H4N2 1H-Pyrazole 1A'Cs
1690 C3H4N2 2H-Imidazole 1A1C2v
1691 C3H4N2 4H-Imidazole 1A'Cs
1692 C4H5N (E)-2-Butenenitrile 1A'Cs
1693 C4H5N (Z)-2-Butenenitrile 1A'Cs
1694 C4H5N 2H-pyrrole 1A'Cs
1695 C4H5N 3H-pyrrole 1A'Cs
1696 C4H5N Cyclopropanecarbonitrile 1A'Cs
1697 C4H5N Pyrrole 1A1C2v
1698 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1699 C4H6N+ pyrrole, beta-protonated 1A'Cs
1700 C4H6N+ pyrrole, protonated 1A1C2v
1701 C3H6N2 3-Aminopropionitrile 1A'Cs
1702 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1703 CH3CH2CH2CN Butanenitrile 1A'Cs
1704 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1705 C5H8 Spiropentane 1A1D2d
1706 C4H9N Cyclobutylamine 1A'Cs
1707 C4H9N Pyrrolidine 1A'Cs
1708 C3H10N2 1,2-Diaminopropane 1AC1
1709 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1710 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1711 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1712 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1713 NH(C2H5)2 diethylamine 1A'Cs
1714 NC4H12+ tetramethyl ammonium cation 1A1Td
1715 C3O2 Carbon suboxide 1ΣGD∞h
1716 C3O2+ Carbon suboxide cation 2ΠUD∞h
1717 B2O3 diboron trioxide   
1718 B2O3 diboron trioxide   
1719 MgCO3 Magnesium Carbonate 1A1C2v
1720 BeCO3 Beryllium Carbonate 1A1C2v
1721 CaCO3 Calcium Carbonate 1A1C2v
1722 ONONO Nitrosyl nitrite 1A1C2v
1723 PO4--- phosphate 1A1Td
1724 SO4-- sulfate 1A1Td
1725 HOONO2 peroxy nitric acid 1AC1
1726 HSO4- bisulfate anion 1A'Cs
1727 C3H2O2 Propiolic acid 1A'Cs
1728 CHOCOOH oxo acetic acid 1A'Cs
1729 CHOOCHO diformyl ether   
1730 H2SO4 Sulfuric acid 1AC1
1731 H2SeO4 Selenic acid 1AC2
1732 C3H3NO Isoxazole 1A'Cs
1733 C3H3NO Oxazole 1A'Cs
1734 C3H3NS Thiazole   
1735 CH3C(O)OO acetyl peroxy radical 1A'Cs
1736 CH3NO3 Methyl nitrate 1A'Cs
1737 H3PO4 Phosphoric Acid 1AC3
1738 C4H4O Furan 1A1C2
1739 C4H4O+ Furan cation 1A1C2
1740 CH3COCCH 3-butyn-2-one 1A'Cs
1741 C4H4S Thiophene 1A1C2v
1742 C4H4Se selenophene   
1743 C3H4O2 β–Propiolactone 1A'Cs
1744 C3H4O2 2-Propenoic acid 1A'Cs
1745 C3H4O2 Methyl glyoxal 1A'Cs
1746 C3H4O2 propanedial 1AC1
1747 C3H4O2 propenalol 1A'Cs
1748 HOCHCCHOH allenediol 1AC2
1749 C2H4O3 1,2,3-trioxolane 1A'Cs
1750 C2H4O3 trioxolane124 1AC2
1751 HOCH2COOH Hydroxyacetic acid 1ACs
1752 CH2CHCONH2 Acrylamide 1ACs
1753 CH3OCH2CN Methoxyacetonitrile 1AC1
1754 CH5N3S Hydrazinecarbothioamide 1AC1
1755 H2NCH2COOH Glycine 1A'Cs
1756 CH3SO2NH2 methanesulfonamide 1A'Cs
1757 C4H6O cis-2-butenal 1ACs
1758 C4H6O Cyclobutanone 1A1C2v
1759 C4H6O Furan, 2,3-dihydro- 1AC1
1760 C4H6O Furan, 2,5-dihydro- 1A1Cs
1761 CH2CHOCHCH2 Vinyl ether 1A1C2v
1762 CH2CHOCHCH2 Vinyl ether 1AC1
1763 CHOCHCHCH3 2-Butenal 1A'Cs
1764 C4H6S Thiophene, 2,3-dihydro- 1AC1
1765 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1766 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1767 CH2CHSCHCH2 Divinyl sulfide   
1768 C2H6N2O Urea, methyl- 1AC1
1769 C3H6O2 1,3-Dioxolane 1AC2
1770 C3H6O2 1,3-Dioxolane 1AC1
1771 CH3CH2COOH Propanoic Acid 1A'Cs
1772 CH3COOCH3 methyl acetate 1A'Cs
1773 HCOOC2H5 Ethyl formate 1A'Cs
1774 C2H6O2S Dimethyl sulfone 1A1C2v
1775 CH3SSSCH3 dimethyl trisulfide 1AC2
1776 C3H7NO dimethylformamide 1A'Cs
1777 C3H7NO Propanamide 1A'C1
1778 C2H3OC2H5 Ethene, ethoxy- 1AC1
1779 C4H8O Cyclobutanol 1A'C1
1780 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1781 CH3COCH2CH3 2-Butanone 1A'Cs
1782 CH3COCH2CH3 2-Butanone 1AC1
1783 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1784 CHOCH2CH2CH3 Butanal 1A'Cs
1785 C4H8S Thiophene, tetrahydro- 1AC1
1786 C3H8O2 1,3-Propanediol 1A1C1
1787 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1788 C3H8O2 Methane, dimethoxy- 1AC2
1789 C3H8O2 Methane, dimethoxy- 1A1C2v
1790 C3H8O2 Propylene glycol 1AC1
1791 C3H8S2 1,3-Propanedithiol 1A1C1
1792 C4H10O 1-Butanol 1A'Cs
1793 C4H10O 1-Butanol 1AC1
1794 C4H10O 1-Propanol, 2-methyl- 1AC1
1795 C4H10O 2-Butanol, (.+/-.)- 1AC1
1796 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1797 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1798 C4H10O Ethoxy ethane 1A1C2v
1799 C4H10O Methyl propyl ether 1AC1
1800 C4H10O Propane, 2-methoxy- 1A'Cs
1801 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1802 C2H5SC2H5 Diethyl sulfide 1A1C2v
1803 C4H9SH 1-Butanethiol   
1804 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1805 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1806 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1807 FNO3 Fluorine nitrate 1A'Cs
1808 ClONO2 Chlorine nitrate 1A'Cs
1809 BrONO2 Bromine nitrate 1A'Cs
1810 TiCl4 Titanium tetrachloride 1A1Td
1811 ClO4- perchlorate anion 1A1Td
1812 BF4- tetrafluoroboron anion 1A1Td
1813 ClFO3 Perchloryl fluoride 1A1Cs
1814 SO2F2 Sulfuryl fluoride 1A1C2v
1815 SO2Cl2 Sulfuryl chloride 1A1C2v
1816 F3NO Nitrogen trifluoride oxide 1A1C3v
1817 F3PO Phosphoryl fluoride 1A1C3v
1818 Cl3PO Phosphoryl chloride 1A1C3v
1819 CF4 Carbon tetrafluoride 1A1Td
1820 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1821 SiF4 Silicon tetrafluoride 1A1Td
1822 CF2Cl2 difluorodichloromethane 1A1C2v
1823 TiF4 Titanium tetrafluoride 1A1Td
1824 CFCl3 Trichloromonofluoromethane 1A1C3v
1825 CF3Br Bromotrifluoromethane 1A1C3v
1826 GeF4 Germanium tetrafluoride 1A1Td
1827 CCl4 Carbon tetrachloride 1A1Td
1828 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1829 SiCl4 Silane, tetrachloro- 1A1Td
1830 CBrCl2F bromodichlorofluoromethane   
1831 CF3I trifluoroiodomethane 1A1C3v
1832 CBrCl3 Methane, bromotrichloro- 1A1C3v
1833 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1834 GeCl4 Germanium Tetrachloride 1A1Td
1835 CBr2ClF dibromochlorofluoromethane   
1836 CBr2Cl2 dibromodichloromethane 1A1C2v
1837 CCl3I trichloroiodomethane   
1838 CFBr3 fluorotribromomethane 1A1C3v
1839 CBr3Cl tribromochloromethane 1A1C3v
1840 CBr4 Carbon tetrabromide 1A1Td
1841 SiBr4 Silicon tetrabromide 1A1Td
1842 ClOF3 Chlorine trifluoride oxide 1A'Cs
1843 SF4 Sulfur tetrafluoride 1A1C2v
1844 SeF4 Selenium tetrafluoride   
1845 SCl4 Sulfur tetrachloride   
1846 C2HF3 Trifluoroethylene 1A'Cs
1847 C2HF3+ Trifluoroethylene cation 2A"Cs
1848 CHClCCl2 Trichloroethylene 1A'Cs
1849 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1850 HClO4 perchloric acid 1ACs
1851 HSO3F Fluorosulfonic acid 1AC1
1852 CF3OH trifluoromethanol 1A'Cs
1853 CH2ClCCCl 1,3-dichloropropyne   
1854 CHCl2CCH 3,3-dichloropropyne   
1855 CHCl2CHO dichloroacetaldehyde 1AC1
1856 CHCl2CHO dichloroacetaldehyde   
1857 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1858 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1859 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1860 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1861 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1862 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1863 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1864 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1865 SiCl3CH3 methyltrichlorosilane 1A1C3v
1866 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1867 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1868 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1869 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1870 CH2FCH2CH2F 1,3-difluoropropane   
1871 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1872 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1873 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1874 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1875 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1876 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1877 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1878 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1879 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1880 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1881 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1882 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1883 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1884 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1885 C2H2N2O Furazan   
1886 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1887 NH3BF3 Amminetrifluoroboron 1A1C3v
1888 C6H2 hexatriyne 1ΣgD∞h
1889 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1890 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1891 C6H4 Benzyne 1A1C2v
1892 C6H5 phenyl 2A1C2v
1893 C6H5- phenyl anion 1A1C2v
1894 C6H6 Prismane   
1895 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1896 C6H6 2,4-Hexadiyne 1A1'D3h
1897 C6H6 Benzene 1A1gD6h
1898 C6H6 Benzvalene 1A1C2v
1899 C6H6 Dewar Benzene   
1900 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1901 C6H6 Trimethylenecycopropane 1A'D3h
1902 C6H7+ benzene, protonated 1A1C2v
1903 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1904 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1905 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1906 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1907 C6H8 1,4-Cyclohexadiene 1AgC2v
1908 C6H8 3-Methylenecyclopentene 1AC1
1909 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1910 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1911 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1912 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1913 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1914 C6H10 1,4-Hexadiene, (E)- 1AC1
1915 C6H10 1,4-Hexadiene, (Z)- 1AC1
1916 C6H10 1,5-Hexadiene 1AgC2
1917 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1918 C6H10 1-Hexyne 1A'Cs
1919 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1920 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1921 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1922 C6H10 2-Hexyne 1A'C1
1923 C6H10 3-Hexyne 1A1C2v
1924 C6H10 cyclohexene 1AC2
1925 C6H10 Cyclopentene, 1-methyl- 1AC1
1926 C6H10 Cyclopentene, 3-methyl- 1AC1
1927 C6H10 Cyclopentene, 4-methyl- 1AC1
1928 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1929 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1930 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1931 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1932 C6H12 (E)-2-Hexene 1A'Cs
1933 C6H12 (E)-2-Hexene 1AC1
1934 C6H12 (E)-3-methylpent-2-ene 1AC1
1935 C6H12 (E)-hex-3-ene 1AGCi
1936 C6H12 (Z)-3-methylpent-2-ene 1AC1
1937 C6H12 (Z)-hex-2-ene 1AC1
1938 C6H12 (Z)-hex-2-ene 1AC1
1939 C6H12 (Z)-hex-3-ene 1AC2
1940 C6H12 2,3-dimethylbut-1-ene 1A'C2
1941 C6H12 3-methylenepentane 1AC1
1942 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1943 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1944 C6H12 Cyclohexane 1A1gChair
1945 C6H12 Cyclohexane 1Atwist boat
1946 C6H12 Cyclopentane, methyl- 1AC1
1947 C6H12 Ethylcyclobutane 1AC1
1948 C6H12 hex-1-ene 1A'Cs
1949 C6H14 Butane, 2,2-dimethyl- 1A'C1
1950 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1951 C6H14 Hexane 1AgC2h
1952 C6H14 Pentane, 2-methyl- 1AC1
1953 C6H14 Pentane, 3-methyl- 1A'Cs
1954 C4N2 2-Butynedinitrile 1ΣgD∞h
1955 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1956 C4H2N2 Fumaronitrile 1AgC2h
1957 C2H2N4 sym-tetrazine 1AgD2h
1958 C3H3N3 1,3,5-Triazine 1A1'D3h
1959 CH3N5 5-Aminotetrazole 1AC1
1960 C4H4N2 1,3-Diazine 1A1C2v
1961 C4H4N2 Pyrazine 1AgD2h
1962 C4H4N2 Pyridazine 1A1C2v
1963 C4H4N2 Succinonitrile 1AgC2h
1964 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1965 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1966 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1967 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1968 C5H5N Pyridine 1A1C2v
1969 B3N3H6 borazine 1A1'D3h
1970 C6H6 Fulvene 1A1C2v
1971 C5H6N+ Pyridinium 1A1C2v
1972 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1973 C5H7N (E)-2-Pentenenitrile 1A'Cs
1974 C5H7N (E)-3-Pentenenitrile 1AC1
1975 C5H7N (Z)-2-Pentenenitrile 1AC1
1976 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1977 C5H7N Cyclobutanecarbonitrile 1A'Cs
1978 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1979 C5H9N Butanenitrile, 2-methyl- 1AC1
1980 C5H9N Pentanenitrile 1A'Cs
1981 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1982 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1983 C5H11N Cyclopentanamine 1A'Cs
1984 C5H11N Piperidine 1A'NH equatorial
1985 C5H11N Piperidine 1A'NH axial
1986 C4H12N2 1,2-Butanediamine 1AC1
1987 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1988 Na2CO3 Sodium Carbonate 1A1C2v
1989 C2O4-- oxalate anion 1AgD2h
1990 C2O4-- oxalate anion 1A1D2d
1991 MgSO4 Magnesium Sulfate 1A1C2v
1992 N2O4 Dinitrogen tetroxide 1AgD2d
1993 C3H2O3 vinylene carbonate   
1994 C2H2O4 Oxalic Acid 1AgC2h
1995 C2H3NO3 Oxamic acid 1A'H out
1996 C2H3NO3 Oxamic acid 1A'H in
1997 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1998 C2H4N2O2 Oxalamide 1AgC2h
1999 C2H4N2S2 Ethanedithioamide 1AGC2h
2000 C2H4CO3 Ethylene carbonate 1A1C2v
2001 C2H4CO3 Ethylene carbonate 1AC2
2002 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
2003 C3H4S3 1,3-Dithiolane-2-thione 1AC1
2004 C2H4O4 Formic acid dimer 1AGC2h
2005 C4H5NO 3-Methylisoxazole 1AC1
2006 C4H5NO Isoxazole, 5-methyl- 1AC1
2007 C4H5NS 4-Methylthiazole 1AC1
2008 C2H5NO3 Nitric acid, ethyl ester 1A'C1
2009 C5H6O 2H-Pyran   
2010 C5H6O 2-methylfuran 1AC1
2011 C5H6O 2-methylfuran 1A'Cs
2012 C5H6O 3-Methylfuran 1A'Cs
2013 C5H6O Pentadienal   
2014 C5H6S Thiophene, 2-methyl- 1A'Cs
2015 C5H6S Thiophene, 3-methyl- 1A'Cs
2016 C4H6O2 γ–Butyrolactone 1AC1
2017 C4H6O2 2,3-Butanedione 1AgC2h
2018 C4H6O2 2-Propenoic acid, methyl ester 1AC1
2019 C4H6O2 Crotonic Acid 1A'Cs
2020 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
2021 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
2022 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
2023 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
2024 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
2025 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
2026 C4H6OS Vinyl sulfoxide 1A'Cs
2027 CH6N4S Carbonothioic dihydrazide 1AC2
2028 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
2029 C2H6N2O2 Dimethylnitroamine 1AC1
2030 C3H6O3 1,3,5-Trioxane 1A1C1
2031 C3H6S3 1,3,5-Trithiane 1A1C3v
2032 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2033 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2034 C4H7NO 2-Pyrrolidinone 1AC1
2035 C4H7NO Ethoxyacetonitrile 1A'Cs
2036 C4H7NO Methacrylamide 1AC1
2037 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2038 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
2039 C3H7ONO Propyl nitrite 1A'Cs
2040 C3H7ONO Propyl nitrite 1AC1
2041 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2042 CH3CH(NH2)COOH Alanine 1AC1
2043 CH3NHCH2COOH Sarcosine 1AC1
2044 NH2CH2CH2COOH β–alanine 1AC1
2045 NH2COOC2H5 Urethane 1AC1
2046 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2047 C5H8O Cyclopentanone 1AC2
2048 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2049 C5H8O Methyl cyclopropyl ketone 1A'Cs
2050 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2051 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2052 NH2CONHC2H5 Urea, ethyl- 1AC1
2053 C4H8O2 1,3-Dioxane 1A'Cs
2054 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2055 C4H8O2 1,4-Dioxane 1AgC2h
2056 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2057 C4H8O2 Ethyl acetate 1A'Cs
2058 C4H8OS s-Ethyl thioacetate 1AC1
2059 C3H8O3 1,2,3-Propanetriol 1AC1
2060 C3H8O2S (Methylsulfonyl)ethane 1AC1
2061 C4H9NO Butanamide 1AC1
2062 C4H9NO Propanamide, 2-methyl- 1AC1
2063 C5H10O 2-Butanone, 3-methyl- 1AC1
2064 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2065 C5H10O 2-methylbutyraldehyde 1AC1
2066 C5H10O 2-Pentanone 1A'Cs
2067 C5H10O 3-Pentanone 1A1C2v
2068 C5H10O Cyclopentanol 1AC1
2069 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2070 C5H10O Pentanal 1A'C1
2071 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2072 C5H10S 3-Ethylthio-1-propene 1A'C1
2073 C5H10S Cyclopentanethiol 1AC1
2074 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2075 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2076 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2077 C4H10O2 1,3-Butanediol 1AC1
2078 C4H10O2 1,4-Butanediol 1AgC2h
2079 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2080 C4H10OS Diethyl sulfoxide 1AC1
2081 C4H10S2 1,4-Butanedithiol 1AgC2h
2082 C4H11NO Diethylhydroxylamine 1A'Cs
2083 C5H12O 1-Butanol, 2-methyl- 1AC1
2084 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2085 C5H12O 1-Pentanol 1A'Cs
2086 C5H12O 2-Butanol, 3-methyl- 1AC1
2087 C5H12O 2-Pentanol 1AC1
2088 C5H12O 3-Pentanol 1AC1
2089 C5H12O Butane, 1-methoxy- 1A'Cs
2090 C5H12O Propane, 1-ethoxy- 1A'Cs
2091 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2092 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2093 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2094 C5H12S 1-Pentanethiol 1A'C1
2095 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2096 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2097 C5H12S Butane, 1-(methylthio)- 1A'Cs
2098 C5H12S Ethyl propyl sulfide 1A'Cs
2099 C5H12S Propane, 2-(ethylthio)- 1A'C1
2100 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2101 C4F2 difluorobutadiyne   
2102 ClCOClCO Oxalyl chloride 1AGC2h
2103 CF3CN Acetonitrile, trifluoro- 1A1C3v
2104 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
2105 B2F4 Diboron tetrafluoride 1AGD2h
2106 B2F4 Diboron tetrafluoride 1A1D2d
2107 B2F4 Diboron tetrafluoride 1AD2
2108 B2Cl4 Diboron tetrachloride 1A1D2
2109 B2Cl4 Diboron tetrachloride 1AC1
2110 C2F4 Tetrafluoroethylene 1AgD2h
2111 C2F4+ Tetrafluoroethylene cation 2B3uD2h
2112 C2ClF3 Ethene, chlorotrifluoro-   
2113 CF2CCl2 difluorodichloroethylene 1A1C2v
2114 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2115 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2116 C2Cl4 Tetrachloroethylene 1AgD2h
2117 C2Br4 tetrabromoethene   
2118 CF3OF Trifluoromethylhypofluorite 1A'Cs
2119 SiF5- silicon pentafluoride anion   
2120 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2121 PF5 Phosphorus pentafluoride 1A1'D3h
2122 AsF5 Arsenic pentafluoride 1A1'D3h
2123 PCl5 Phosphorus pentachloride 1A1'C4v
2124 SF5 Sulfur pentafluoride 2A1C4v
2125 SF5+ pentafluoro sulfur cation 1A1'D3h
2126 BrF5 bromine pentafluoride 1A1C4v
2127 ClF5 chlorinepentafluoride 1A1C4v
2128 IF5 pentafluoroiodine   
2129 CF3CHO trifluoroacetaldehyde 1A'Cs
2130 CCl3CHO trichloroacetaldehyde 1A'Cs
2131 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2132 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2133 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2134 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2135 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2136 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2137 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2138 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2139 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2140 CF3COOH trifluoroacetic acid 1A'Cs
2141 C4H3ClO Furan, 2-chloro 1A'Cs
2142 C4H3ClO Furan,3-chloro 1A'Cs
2143 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2144 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2145 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2146 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2147 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2148 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2149 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2150 C5H11Cl Pentane, 1-chloro- 1A'Cs
2151 C4H8O2 Butanoic acid 1AC1
2152 C6H5CH2 benzyl radical 2B1Cs
2153 C7H7 cycloheptatrienyl radical 2A2C2v
2154 C7H7+ cycloheptatrienyl cation 1A1'D7h
2155 C6H5CH3 toluene 1A'Cs
2156 C7H8 Norbornadiene 1A1C2v
2157 C7H12 Norbornane 1A1C2v
2158 C7H14 cycloheptane 1AC2
2159 C7H16 2-methylhexane 1AC1
2160 C7H16 3-methylhexane 1AC1
2161 C7H16 heptane 1A1C2v
2162 CH(CN)3 tricyanomethane   
2163 HN=C=C(CN)2 Dicyanoketenimine   
2164 C6H7N 2-Methylpyridine 1A'Cs
2165 C6H5NH2 aniline 1A'Cs
2166 C6H13N 2-Methylpiperidine 1AC1
2167 C6H13N cyclohexanamine 1AC1
2168 C6H15N triethylamine 1AC3
2169 N2O5 Dinitrogen pentoxide 1A'Cs
2170 N2O5 Dinitrogen pentoxide  C2
2171 C4H2O3 Maleic Anhydride 1A1C2v
2172 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2173 C5H4O2 furfural 1A'OCCO cis
2174 C5H4O2 furfural 1A'OCCO trans
2175 C6H5O phenoxy radical 2B1C2v
2176 C5H5NO 2(1H)-Pyridinone 1A'Cs
2177 C5H5NO 2(3H)-Pyridinone 1ACs
2178 C5H5NO 2(5H)-Pyridinone 1A'Cs
2179 C5H5NO 2-Pyridinol 1A'Cs
2180 C5H5NO 3(2H)-Pyridinone 1A'Cs
2181 C5H5NO 3(4H)-Pyridinone 1A'C1
2182 C5H5NO 3(6H)-Pyridinone 1A'Cs
2183 C5H5NO 3-Pyridinol 1A'Cs
2184 C5H5NO 4(1H)-Pryidinone 1A'Cs
2185 C5H5NO 4(3H)-Pryidinone 1A'Cs
2186 C5H5NO 4-Pyridinol 1A'Cs
2187 C6H5OH phenol 1A'Cs
2188 C6H6O 2,4-Cyclohexadienone 1ACs
2189 C6H6O 2,5-Cyclohexadienone 1A1C2v
2190 HO2CCHNH2CH2OH Serine 1AC1
2191 C5H8O2 Acetylacetone 1AC2
2192 C7H10 Norbornene   
2193 C6H10O cyclohexanone 1A'Cs
2194 C6H12O Oxepane   
2195 C3H7OC3H7 di-n-propyl ether 1A1C2v
2196 C3H7OC3H7 di-n-propyl ether 1AC2
2197 F2CCCF2 tetrafluoroallene   
2198 CF3COO- trifluoro acetate anion 1A'Cs
2199 CF3COF trifluoroacetyl fluoride 1A'Cs
2200 PF6 Hexafluorophosphate neutral 2B2C2v
2201 PF6- Hexafluorophosphate ion 1A1GOh
2202 SF6 Sulfur Hexafluoride 1A1GOh
2203 SF5Cl sulfur chloropentafluoride 1A1C4v
2204 CF3CHF2 pentafluoroethane 1A'Cs
2205 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2206 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2207 C6H5F Fluorobenzene 1A1C2v
2208 C6H5Cl chlorobenzene 1A1C2v
2209 C6H5Br bromobenzene 1A1C2v
2210 C8H6 Calicene 1A1C2v
2211 C6H5CCH phenylacetylene 1A1C2v
2212 C8H6 benzocyclobutadiene 1A1C2v
2213 C8H6 Pentalene 1AgC2h
2214 C6H5CHCH2 Styrene 1A'Cs
2215 C8H8 cubane 1A1GOh
2216 C8H8 cyclooctatetraene 1A1D2d
2217 C6H5CH2CH3 Ethylbenzene 1A'Cs
2218 CH3C6H4CH3 meta-xylene 1A'Cs
2219 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2220 C8H14 Bicyclo[2.2.2]octane 1A1D3
2221 C8H16 cyclooctane 1A1D4d
2222 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2223 C8H18 Octane 1AGC2h
2224 C6H5CN phenyl cyanide 1A1C2v
2225 C6H12N2 Triethylenediamine 1A1'D3h
2226 C6H12N2 Triethylenediamine 1A1D3
2227 S4N4 Tetrasulfur tetranitride   
2228 S8 Octasulfur 1A1D4d
2229 C6H4O2 parabenzoquinone 1AgD2h
2230 C4H4N2O2 Uracil 1A'Cs
2231 C6H5CHO benzaldehyde 1A'Cs
2232 C6H5OCH3 Anisole 1A'Cs
2233 C5H9NO2 Proline 1AC1
2234 C6H12O2 Methyl pivalate 1AC1
2235 C6H12O2 Hexanoic acid 1A1Cs
2236 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2237 C4F4 tetrafluorcyclobutadiene 1AGC2h
2238 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2239 CF3CF2Cl pentafluorochloroethane 1A'Cs
2240 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2241 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2242 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2243 C2F6 hexafluoroethane 1A1gD3d
2244 C2Cl6 hexachloroethane 1A1gD3d
2245 C6H4F2 orthodifluorobenzene 1A1C2v
2246 C6H4F2 1,4-difluorobenzene 1AgD2h
2247 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2248 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2249 C6H4Cl2 1,4-dichlorobenzene   
2250 C6H5NO nitrosobenzene 1A'Cs
2251 C9H8 Indene 1A'Cs
2252 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2253 C9H12 n-propyl benzene 1A'Cs
2254 C9H20 Nonane 1A1C2v
2255 C(CN)4 tetracyanomethane 1A1Td
2256 C5H4N4 purine 1ACs
2257 C8H7N Indole 1A'Cs
2258 C3H3N3O3 cyanuric acid 1A1'D3h
2259 C6H5NO2 Nitrobenzene 1A1C2v
2260 C6H5COOH benzoic acid 1A'Cs
2261 CH3COC6H5 acetophenone 1AC1
2262 CH3COC6H5 acetophenone 1A'Cs
2263 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2264 C3F6 hexafluoropropene   
2265 C6H3F3 Benzene trifluoride 123 1A1C2v
2266 C8H18O 1-Octanol   
2267 C10H8 Azulene 1A1C2v
2268 C10H8 naphthalene 1AgD2h
2269 C10H10 bullvalene   
2270 C10H16 adamantane 1A1Td
2271 C6N4 Tetracyanoethylene 1AGD2h
2272 C6N4- tetracyanoethylene anion 2B2GD2h
2273 C10H22 Decane 1AGC2h
2274 C4F6 perfluorobutadiene 1AgC2h
2275 C4F6 perfluorobutadiene 1AC2
2276 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2277 C3F8 perfluoropropane 1A1C2v
2278 Fe(CO)5 Iron pentacarbonyl 1A1C4v
2279 Fe(CO)5 Iron pentacarbonyl 1A1'D3h
2280 Fe(C5H5)2 ferrocene 1A1'D5h
2281 B12H12-- Dodecahydrododecaborate(2-)   
2282 C12H8 Acenaphthylene 1A1C2v
2283 C12H8 biphenylene 1AgD2h
2284 C12H10 biphenyl 1AD2
2285 C12H10 Heptalene 1AC2
2286 C6H12O6 Inositol 1A1GD3d
2287 C6F6 hexafluorobenzene 1A1GD6h
2288 S2F10 disulphur decafluoride   
2289 C13H10 Fluorene   
2290 C14H10 Anthracene 1AgD2h
2291 C14H10 Phenanthrene 1A1C2v
2292 C14H14 Bibenzyl 1AC2
2293 C12H10N2 azobenzene 1AGC2h
2294 C6H5COC6H5 benzophenone 1AC2
2295 C16H10 Pyrene 1AgD2h
2296 C19H16 Triphenylmethane 1AC3
2297 C24H12 Coronene 1A1GD6h
2298 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 Xe Xenon atom xe  
16 XeH+ Xenon, protonated xeh+  
17 Co Cobalt atom cobalt  
18 Ni Nickel atom ni  
19 SbN Antimony nitride sbn  
20 N2H2 (Z)-Diazene n2h2z  
21 TeO Tellurium monoxide teo  
22 Te2 Tellurium diatomic te2  
23 KI Potassium Iodide ki  
24 ZnF+ Zinc monofluoride cation znf+  
25 AlI Aluminum monoiodide ali  
26 SbF Antimony monofluoride sbf  
27 SbCl Antimony monochloride sbcl  
28 IO Iodine monoxide io  
29 HOI Hypoiodous acid hoi  
30 FHF Hydrogen difluoride fhf  
31 SiH3I Silyl Iodide sih3i  
32 Li3+ Lithium trimer cation li3+  
33 NaCN Sodium Cyanide nacn  
34 CuCN Copper cyanide cucn  
35 HCNN diazomethyl radical hcnn  
36 NH2BHNH2 diaminoborane nh2bhnh2  
37 NH2CH2NH3+ diaminoethane, protonated pdam  
38 Li2S dilithium sulfide li2s  
39 SiS2 Silicon disulfide sis2  
40 CSe2 Carbon diselenide cse2  
41 SCTe Carbon sulfide Telluride scte  
42 TeO2 Tellurium Dioxide teo2  
43 CS2H+ Carbon disulfide, protonated cs2h+  
44 HNNO nitrosoazane hnno  
45 NH3CHO+ Formamide, N-Protonated nh3cho+  
46 INO Nitrosyl iodide ino  
47 I3- triiodide i3-  
48 CH2ClI chloroiodomethane ch2cli  
49 CH2BrI bromoiodomethane ch2bri  
50 C2H3I Vinyl iodide c2h3i  
51 CH3SiFH2 fluoromethylsilane ch3sifh2  
52 XeF2 Xenon difluoride xef2  
53 B(CH3)3 trimethylborane bme3  
54 C3H7N Azetidine azet  
55 Li2O2 dilithium dioxide li2o2  
56 TeO3 Tellurium trioxide teo3  
57 C2H2CO cyclopropenone c2h2co  
58 HCCCHO 2-propynal hcccho  
59 H2CS3 thiocarbonic acid h2cs3  
60 C2H3NO Nitrosoethylene c2h3no  
61 CH3COHCH3+ acetone, protonated acetoneh+  
62 CH3OC2H5 Ethane, methoxy- etome  
63 Na2F2 Sodium Fluoride Dimer na2f2  
64 AlBr3 Aluminum Bromide albr3  
65 ClO3 Chlorine trioxide clo3  
66 BrO3- Bromate anion bro3-  
67 SbF3 Antimony Trifluoride sbf3  
68 SbCl3 Antimony Trichloride sbcl3  
69 AsBr3 Arsenic tribromide asbr3  
70 IF3 iodone trifluoride if3  
71 CHF2I difluoroiodomethane chf2i  
72 CHFClI fluorochloroiodomethane chfcli  
73 CHCl2I dichloroiodomethane chcl2i  
74 CHI3 Iodoform chi3  
75 C2H2Br2 1,1-dibromoethene c2h2br2  
76 CH2FCHO Fluoroacetaldehyde ch2fcho  
77 CH2CFCH3 2-fluoropropene 2fpro  
78 C3H9O+ trimethyl oxonium cation c3h9o+  
79 CH3CCCH2CH3 2-Pentyne 2pentyne  
80 C2H3N3 1H-1,2,4-Triazole c288880  
81 CH2CHCH2CN Allylcyanide ch2chch2cn  
82 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
83 C4H8O Furan, tetrahydro- thf  
84 C4H10O+ 1-Butanol cation butanol1+  
85 CCl4+ Carbon tetrachloride cation ccl4+  
86 CFClBrI fluorochlorobromoiodomethane cfclbri  
87 CF2I2 difluorodiiodomethane cf2i2  
88 CCl2I2 dichlorodiiodomethane ccl2i2  
89 CBr3I tribromoiododmethane cbr3i  
90 GeBr4 Germanium tetrabromide gebr4  
91 CI4 tetraiodomethane ci4  
92 SiI4 silicon tetraiodide sii4  
93 CHClCCHCl 1,3-dichloroallene chclcchcl  
94 NH3BCl3 Amminetrichloroboron nh3bcl3  
95 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
96 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
97 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
98 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
99 C4H9F 1-fluorobutane butaf1  
100 CH3CHFCH2CH3 2-fluorobutane butaf2  
101 XeF4 Xenon tetrafluoride xef4  
102 C6H6 3,4-Dimethylenecyclobutene cb34m  
103 C6H6+ Benzene cation c6h6+  
104 C6H8 1,3-Cyclohexadiene cyhexadiene13  
105 C6H12 2,3-dimethyl-but-2-ene tmeet  
106 C5H5N E-2,4-pentadienenitrile bdcn  
107 Li2CO3 Lithium Carbonate li2co3  
108 C4H4O2 2(5H)-Furanone furanone  
109 C5H12S 2-Butanethiol, 2-methyl- c1679090  
110 C2FCl3 fluorotrichloroethene c2fcl3  
111 SbCl5 Antimony pentachloride sbcl5  
112 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
113 C7H8 cycloheptatriene cht  
114 C7H8 Quadricyclane qucy  
115 C6H5SH Benzenethiol phsh  
116 C4H8O2S Sulfolane sulfolane  
117 CH(C2H3)3 trivinyl methane tvm  
118 C6H12O hexanal c6h12o  
119 CF3COCl trifluoroacetyl chloride cf3cocl  
120 SeF6 Selenium hexafluoride sef6  
121 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
122 CCl3CHCl2 pentachloroethane ccl3chcl2  
123 CH3C6H4CH3 paraxylene pxylene  
124 C4O4-- squarate dianion c4o4--  
125 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
126 IF7 Iodine heptafluoride if7  
127 C6H4F2 metadifluorobenzene mdfb  
128 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
129 C18H12 Tetracene tetracene