return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Info on Results > Calculations Done > Method and basis set

List of which calculations are completed at MP2 /3-21G*

Jump to calculations not yet done
count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He Helium atom   
13 He- Helium atom anion 2SKh
14 He+ Helium atom cation 2SKh
15 HeH+ Helium hydride cation 1ΣC∞v
16 He2+ helium diatomic cation 2ΣuD∞h
17 Li Lithium atom 2SKh
18 Li- Lithium atom anion 1SKh
19 Li+ Lithium atom cation 1SKh
20 Na Sodium atom 2SKh
21 Na- Sodium atom anion 1SKh
22 Na+ Sodium atom cation 1SKh
23 K Potassium atom 2SKh
24 K- Potassium atom anion 1SKh
25 K+ Potassium atom cation 1SKh
26 Cu Copper atom 2SKh
27 Cu- Copper atom anion 1SKh
28 Cu+ Copper atom cation 1SKh
29 LiH Lithium Hydride 1ΣC∞v
30 LiH- lithium hydride anion 2ΣC∞v
31 LiH+ lithium hydride cation 2ΣC∞v
32 NaH sodium hydride 1ΣC∞v
33 NaH- sodium hydride anion 2ΣC∞v
34 NaH+ sodium hydride cation 2ΣC∞v
35 KH Potassium hydride 1ΣC∞v
36 KH+ Potassium hydrogen cation 2ΣC∞v
37 CuH Copper monohydride 1ΣC∞v
38 Be Beryllium atom 1SKh
39 Be- Beryllium atom anion 2PKh
40 Be+ Beryllium atom cation 2SKh
41 Mg Magnesium atom 1SKh
42 Mg- Magnesium atom anion 2PKh
43 Mg+ Magnesium atom cation 2SKh
44 Ca Calcium atom 1SKh
45 Ca- Calcium atom anion 2DKh
46 Ca+ Calcium atom cation 2SKh
47 Zn Zinc atom 1SKh
48 BeH beryllium monohydride 2ΣC∞v
49 BeH- berylium monohydride anion 1ΣC∞v
50 BeH+ beryllium monohydride cation 1ΣC∞v
51 MgH magnesium monohydride 2ΣC∞v
52 MgH- magnesium monohydride anion 1ΣC∞v
53 MgH+ magnesium monohydride cation 1ΣC∞v
54 CaH Calcium monohydride 2ΣC∞v
55 CaH+ Calcium monohydride cation 2ΣC∞v
56 TiH Titanium monohydride 4ΦC∞v
57 ZnH Zinc monohydride 2ΣC∞v
58 ZnH+ Zinc, protonated   
59 BeH2 beryllium dihydride 1ΣgD∞h
60 BeH2+ Beryllium dihydride cation 2ΣC∞v
61 BeH2+ Beryllium dihydride cation 2ΣuD∞h
62 BeH2+ Beryllium dihydride cation   
63 MgH2 magnesium dihydride 1ΣgD∞h
64 CaH2 Calcium Hydride 1ΣgD∞h
65 ZnH2 Zinc hydride 1A1C2v
66 B Boron atom 2PKh
67 B Boron atom 4PKh
68 B- Boron atom anion 3PKh
69 B+ Boron atom cation 1SKh
70 Al Aluminum atom 2PKh
71 Al- Aluminum atom anion 3PKh
72 Al+ Aluminum atom cation 1SKh
73 Sc Scandium atom 2DKh
74 Sc+ Scandium cation 3DKh
75 Ga Gallium atom 2P 
76 Ga- Gallium atom anion 3POh
77 Ga+ Gallium atom cation 1S 
78 BH Boron monohydride 1ΣC∞v
79 BH Boron monohydride 3ΠC∞v
80 BH- boron monohydride anion 2ΠC∞v
81 BH- boron monohydride anion 4ΣC∞v
82 BH+ boron monohydride cation 2ΣC∞v
83 AlH aluminum monohydride 1ΣC∞v
84 AlH- aluminum monohydride anion 2ΠC∞v
85 AlH+ aluminum monohydride cation 2ΣC∞v
86 ScH Scandium monohydride 1ΣC∞v
87 ScH+ Scandium monohydride cation 2ΣC∞v
88 GaH Gallium monohydride 1ΣC∞v
89 GaH+ Gallium monohydride cation 2ΣC∞v
90 BH2 boron dihydride 2A1C2v
91 BH2- boron dihydride anion 3B1C2v
92 BH2- boron dihydride anion 1A1C2v
93 BH2+ Boron dihydride cation 1ΣgD∞h
94 AlH2 aluminum dihydride 2A1C2v
95 AlH2- aluminum dihydride anion 1A1C2v
96 AlH2+ aluminum dihydride cation 1ΣgD∞h
97 BH3 boron trihydride 1A1'D3h
98 BH3- boron trihydride anion 2A2"D3h
99 BH3+ boron trihydride cation 2E'D3h
100 BH3+ boron trihydride cation 2B2C2v
101 BH3+ boron trihydride cation  C2v
102 AlH3 aluminum trihydride 1A1'D3h
103 AlH3- aluminum trihydride anion 2A2"D3h
104 AlH3- aluminum trihydride anion  C3v
105 AlH3+ aluminum trihydride cation 2ED3h
106 AlH3+ aluminum trihydride cation 2A1C2v
107 ScH3 Scandium trihydride 1A1'D3h
108 ScH3 Scandium trihydride 1A1C3v
109 GaH3 Gallium trihydride 1A1'D3h
110 BH4 borohydride 2B2C2v
111 BH4- borohydride anion 1A1Td
112 AlH4- Aluminum tetrahydride anion 1A1Td
113 C Carbon atom 3P0Kh
114 C Carbon atom 3P1Kh
115 C- Carbon atom anion 4SKh
116 C- Carbon atom anion 2DKh
117 C+ Carbon atom cation 2PKh
118 Si Silicon atom 3PKh
119 Si Silicon atom 1SKh
120 Si- Silicon atom anion 4SKh
121 Si+ Silicon atom cation 2PKh
122 Ti Titanium atom 3FKh
123 Ge Germanium atom 3PKh
124 Ge- Germanium anion 4SKh
125 Ge+ Germanium cation 2PKh
126 Sn Tin atom   
127 Sn+ Tin cation   
128 CH Methylidyne 2Π1/2C∞v
129 CH Methylidyne 4Σ-C∞v
130 CH- methylidyne anion 3ΣC∞v
131 CH+ Methylidyne cation 1ΣC∞v
132 SiH Silylidyne 2ΠC∞v
133 SiH- silicon monohydride anion 3ΣC∞v
134 SiH+ silicon monohydride cation 1ΣC∞v
135 GeH germylidene 2ΠC∞v
136 GeH+ Germaniun monohyrdide cation 1ΣC∞v
137 CH2 Methylene 3B1C2v
138 CH2 Methylene 3ΣGD∞h
139 CH2 Methylene 1A1C2v
140 CH2- methylene anion 2B1C2v
141 CH2+ methylene cation 2A1C2v
142 CH2+ methylene cation 2ΠD∞h
143 SiH2 silicon dihydride 1A1C2v
144 SiH2 silicon dihydride 3B1C2v
145 SiH2- silicon dihydride anion 2B1C2v
146 SiH2+ silicon dihydride cation 2A1C2v
147 GeH2 germylene 1A1C2v
148 GeH2- germylene anion 2B1C2v
149 CH3 Methyl radical 2A1D3h
150 CH3- methyl anion 1A1C3v
151 CH3+ methyl cation 1A1'D3h
152 SiH3 Silyl radical 2A1C3v
153 SiH3- Silyl anion 1A1C3v
154 SiH3+ Silyl cation 1A1'D3h
155 GeH3 Germyl radical 2A1C3v
156 GeH3+ germyl cation 1A1'D3h
157 CD4 methane-d4 1A1Td
158 CH2D2 methane-d2 1A1C2v
159 CH3D methane-d 1A1C3v
160 CH4 Methane 1A1Td
161 CH4- Methane anion 2A1Td
162 CH4- Methane anion 2A1C3v
163 CH4+ Methane cation 2B1C2v
164 CH4+ Methane cation 2T2Td
165 CH4+ Methane cation 2B2D2d
166 CHD3 methane-d3 1A1C3v
167 SiH2D2 silane-d2   
168 SiH4 Silane 1A1Td
169 GeH4 Germane 1A1Td
170 SnH4 Stannane   
171 SiH5+ Silane, protonated   
172 N Nitrogen atom 4SKh
173 N- Nitrogen atom anion 3SKh
174 N+ Nitrogen atom cation 3PKh
175 P Phosphorus atom 4SKh
176 P- Phosphorus atom anion 3PKh
177 P+ Phosphorus atom cation 3PKh
178 V Vanadium atom 4FKh
179 V+ Vanadium atom cation 5DKh
180 As Arsenic atomic 4SKh
181 As- Arsenic anion 3PKh
182 As+ Arsenic cation 3PKh
183 Sb Antimony atom   
184 NH Imidogen 3Σ-C∞v
185 NH Imidogen 1Σ+C∞v
186 NH- Imidogen anion 2ΠC∞v
187 NH+ imidogen cation 2ΠC∞v
188 PH phosphorus monohydride 3Σ-C∞v
189 PH phosphorus monohydride 1ΔC∞v
190 PH- phosphorus monohydride anion 2ΠC∞v
191 PH+ phosphorus monohydride cation 2ΠC∞v
192 AsH Arsenic monohydride 3ΣC∞v
193 AsH Arsenic monohydride 1ΣC∞v
194 AsH+ Arsenic monohydride cation 2ΠC∞v
195 SbH Antimony monohydride   
196 ND2 Amidogen-d2 2B1C2v
197 NH2 Amino radical 2B1C2v
198 NH2- amino anion 1A1C2v
199 NH2+ Amino cation 3B1C2v
200 NH2+ Amino cation 1A1C2v
201 PH2 Phosphino radical 2B1C2v
202 PH2- Phosphino anion 1A1C2v
203 PH2+ Phosphino cation 1A1C2v
204 AsH2 Arsenic dihydride 2A1C2v
205 AsH2+ Arsenic dihydride cation 1A1C2v
206 ND3 Ammonia-d3 1A1C3v
207 NH3 Ammonia 1A1C3v
208 NH3- Ammonia anion 2A1C3v
209 NH3+ ammonia cation 2A2"D3h
210 PH3 Phosphine 1A1C3v
211 PH3+ Phosphine cation 2A1C3v
212 AsH3 Arsine 1A1C3v
213 AsH3+ Arsine cation 2A1C3v
214 SbH3 Stibine   
215 AsH4+ Arsonium   
216 NH4 Ammonium radical   
217 NH4+ ammonium cation 1A1Td
218 PH4 Phosphoranyl radical   
219 PH4+ phosphonium cation   
220 O Oxygen atom 3SKh
221 O- Oxygen atom anion 2PKh
222 O+ Oxygen atom cation 4SKh
223 S Sulfur atom 3PKh
224 S Sulfur atom   
225 S- Sulfur atom anion 2PKh
226 S+ Sulfur atom cation 4SKh
227 Se Selenium atom 3PKh
228 Se- Selenium atom anion 2PKh
229 Se+ Selenium atom cation 4SKh
230 Te Tellurium atom   
231 Te+ Tellurium atom cation   
232 DO Hydroxyl-d 2ΠC∞v
233 OH Hydroxyl radical 2ΠC∞v
234 OH- hydroxide anion 1ΣC∞v
235 OH+ hydoxyl cation 3ΣC∞v
236 OH+ hydoxyl cation 1ΣC∞v
237 DS Mercapto-d 2ΠC∞v
238 HS Mercapto radical 2ΠC∞v
239 HS- mercapto anion 1ΣC∞v
240 HS+ sulfur monohydride cation 3ΣC∞v
241 CrH Chromium hydride 6ΣC∞v
242 CrH+ Chromium hydride cation 5ΣC∞v
243 HSe Selenium monohydride 2ΠC∞v
244 HSe- selenium monohydride anion 1ΣC∞v
245 HSe+ selenium monohydride cation 3ΣC∞v
246 HSe+ selenium monohydride cation 1ΣC∞v
247 TeH Telluryl radical   
248 D2O Deuterium oxide 1A1C2v
249 H2O Water 1A1C2v
250 H2O- water anion 2A1C2v
251 H2O- water anion 2A'Cs
252 H2O+ water cation 2B1C2v
253 HDO Water-d1 1A1C2v
254 D2S Hydrogen sulfide-d2 1A1C2v
255 H2S Hydrogen sulfide 1A1C2v
256 H2S- Hydrogen sulfide anion 2A'Cs
257 H2S+ Hydrogen sulfide cation 2B1C2v
258 H2Se Hydrogen selenide 1A1C2v
259 H2Se+ Hydrogen selenide cation 2B1C2v
260 H2Te Hydrogen Telluride   
261 H3O+ hydronium cation 1A1C3v
262 H3S+ Sulfonium cation 1A1C3v
263 H3Se+ Hydrogen Selenide, protonated 1A1C3v
264 F Fluorine atom 2PKh
265 F- Fluorine atom anion 1SKh
266 F+ Fluorine atom cation 3SKh
267 F+ Fluorine atom cation 1DKh
268 Cl Chlorine atom 2PKh
269 Cl- Chlorine atom anion 1SKh
270 Cl+ Chlorine atom cation 3PKh
271 Cl+ Chlorine atom cation 1DKh
272 Br Bromine atom 2PKh
273 Br- Bromine atom anion 1SKh
274 Br+ Bromine atom cation 3PKh
275 I Iodine atom 2PKh
276 DF Hydrofluoric acid-d 1ΣC∞v
277 HF Hydrogen fluoride 1ΣC∞v
278 HF- hydrogen fluoride anion 2ΣC∞v
279 HF+ hydrogen fluoride cation 2ΠC∞v
280 DCl Hydrochloric acid-d 1ΣC∞v
281 HCl Hydrogen chloride 1ΣC∞v
282 HCl- hydrogen chloride anion 2ΣC∞v
283 HCl+ hydrogen chloride cation 2ΠC∞v
284 HBr hydrogen bromide 1ΣC∞v
285 HBr- hydrogen bromide anion 2ΣC∞v
286 HBr+ hydrogen bromide cation 2ΠC∞v
287 HI Hydrogen iodide 1ΣC∞v
288 H2F+ dihydrogen fluoride cation 1A1C2v
289 H2Cl+ dihydrogen monochloride cation 1A1C2v
290 H2Br+ protonated hydrogen bromide 2A1C2v
291 Ne Neon atom 1SKh
292 Ne Neon atom   
293 Ne- Neon atom anion 2SKh
294 Ne+ Neon atom cation 2PKh
295 Ar Argon atom 1SKh
296 Ar- Argon atom anion 2SKh
297 Ar+ Argon atom cation 2PKh
298 Kr Krypton atom 1SKh
299 Kr+ Krypton cation 2PKh
300 Xe Xenon atom 1SKh
301 HeLi+ Helium Lithium cation   
302 NeH neon hydrogen 2ΣC∞v
303 NeH+ neon hydrogen cation 1ΣC∞v
304 ArH+ Argon hydride cation 1ΣC∞v
305 KrH+ Protonated Krypton 1ΣC∞v
306 XeH+ Xenon, protonated 1ΣC∞v
307 H2Ar H2 Ar dimer 1ΣC∞v
308 Li2 Lithium diatomic 1ΣgD∞v
309 Li2- lithium diatomic anion 2ΣuD∞h
310 Li2+ lithium diatomic cation 2ΣgD∞h
311 NaLi lithium sodium 1ΣC∞v
312 NaLi- lithium sodium anion 2ΣC∞v
313 NaLi+ lithium sodium cation 2ΣC∞v
314 LiK Lithium Potassium 1ΣC∞v
315 Na2 Sodium diatomic 1ΣgD∞h
316 Na2- sodium diatomic anion 2ΣuD∞h
317 Na2+ sodium diatomic cation 2ΣgD∞h
318 NaK Sodium Potassium 1ΣC∞v
319 NaK+ Sodium Potassium diatomic cation 1
320 K2 Potassium diatomic 1ΣgD∞h
321 LiBe Lithium Beryllium 2ΣC∞v
322 LiMg Lithium magnesium 2ΣC∞v
323 NaBe Sodium Beryllium 2ΣC∞v
324 NaMg Sodium Magnesium 2ΣC∞v
325 Be2 Beryllium diatomic 1ΣgD∞h
326 Be2 Beryllium diatomic 3ΠgD∞h
327 Be2- Beryllium diatomic anion 2ΠuD∞h
328 Be2+ Beryllium diatomic cation 2ΣuD∞h
329 BeMg Beryllium Magnesium 1ΣC∞v
330 Mg2 Magnesium diatomic 1ΣgD∞h
331 Mg2- magnesium diatomic anion 2ΠUD∞h
332 Mg2+ magnesium diatomic cation 2ΣuD∞h
333 Ca2 Calcium diatomic 1ΣGD∞h
334 LiB Lithium boride 3ΠC∞v
335 LiAl Lithium Aluminum   
336 NaAl Sodium aluminum 1ΣC∞v
337 BeB Beryllium monoboride 2ΠC∞v
338 B2 Boron diatomic 3ΣgD∞h
339 B2 Boron diatomic 1ΣgD∞h
340 B2 Boron diatomic 5ΣuD∞h
341 B2- Boron diatomic anion 4ΣgD∞h
342 B2+ Boron diatomic cation 2ΠD∞h
343 BAl Boron Aluminum 3ΣC∞v
344 Al2 Aluminum diatomic 3ΣgD∞h
345 Al2 Aluminum diatomic 1ΣgD∞h
346 Al2- aluminum diatomic anion 4ΣgD∞h
347 Al2+ aluminum diatomic cation 2ΣgD∞h
348 BGa Boron Gallium 3ΣC∞v
349 AlGa Aluminum Gallium 3ΣC∞v
350 AlGa Aluminum Gallium 1ΣC∞v
351 Ga2 Gallium diatomic 3Piu 
352 HBBH Diborane(2) 3ΣGD∞h
353 LiBH4 Lithium borohydride 1A1C3v
354 B2H4 Diborane(4) D2d 1A1D2d
355 HBHHBH Diborane(4) C2V 1A1C2v
356 B2H6 Diborane 1AgD2h
357 B2H6+ Diborane cation   
358 Al2H6 dialane 1AGD2h
359 Ga2H6 digallane 1AGD2h
360 LiC Lithium Carbide 4ΣC∞v
361 BeC Beryllium Carbide 3Σ-C∞v
362 BeC Beryllium Carbide   
363 CaC Calcium monocarbide   
364 BC boron monocarbide 4Σ-C∞v
365 BC boron monocarbide 2ΠC∞v
366 BC- boron monocarbide anion 3ΠuC∞v
367 BC- boron monocarbide anion 1Σg+C∞v
368 BC+ boron monocarbide cation 3ΣC∞v
369 BC+ boron monocarbide cation 1ΣC∞v
370 AlC Aluminum carbide 4ΣC∞v
371 BSi Boron silicide 4ΣC∞v
372 BSi Boron silicide 2ΣC∞v
373 C2 Carbon diatomic 1Σg+D∞h
374 C2 Carbon diatomic 3ΠuD∞h
375 C2- carbon diatomic anion 2ΣgD∞h
376 C2+ carbon diatomic cation 4ΣgD∞h
377 C2+ carbon diatomic cation 2ΠD∞h
378 SiC silicon monocarbide 3ΣC∞v
379 SiC silicon monocarbide 1ΣC∞v
380 SiC- silicon monocarbide anion 2ΣgC∞v
381 SiC+ silicon monocarbide cation 2ΠC∞v
382 Si2 Silicon diatomic 3ΣgD∞h
383 Si2 Silicon diatomic 1ΣgD∞h
384 Si2- silcon diatomic anion 2ΣgD∞h
385 Si2+ silcon diatomic cation 2ΠD∞h
386 GeC Germanium monocarbide 1ΣC∞v
387 GeC Germanium monocarbide   
388 SiGe Silicon Germanium   
389 Ge2 Germanium diatomic 3ΣgD∞h
390 C2H Ethynyl radical 2ΣC∞v
391 C2H- Ethynyl anion 1ΣC∞v
392 C2H+ Ethynyl cation 3ΠC∞v
393 C2H+ Ethynyl cation 1ΣC∞v
394 ZnCH2 Zinc methylene 3B1C2v
395 ZnCH2 Zinc methylene 1A1C2v
396 ZnCH2 Zinc methylene 1A'Cs
397 C2H2 Acetylene 1ΣgD∞h
398 C2H2+ acetylene cation 2ΠuD∞h
399 C2H2+ acetylene cation   
400 CCH2 vinylidene 1A1C2v
401 CCH2 vinylidene 3B2C2v
402 H2CC- vinylidene anion   
403 HCCH- acetylene anion   
404 HCCH- acetylene anion   
405 Si2H2 disilyne   
406 Si2H2 disilyne   
407 Si2H2 disilyne   
408 Si2H2 disilyne   
409 CH3Li methyl lithium 1A1C3v
410 CuCH3 monomethyl copper 1A1C3v
411 ZnCH3 Zinc monomethyl 2A1C3v
412 CH2BH methyleneborane 1A1C2v
413 C2H3 vinyl 2A'Cs
414 C2H3- vinyl anion 1A'Cs
415 C2H3+ vinyl cation 1A1C2V bridging H
416 C2H3+ vinyl cation 1A1C2V HCCH2
417 C2H4 Ethylene 1AgD2h
418 C2H4- Ethylene anion 2B2gD2h
419 C2H4- Ethylene anion 2AgC2h
420 C2H4+ Ethylene cation 2B3uD2h
421 C2H4+ Ethylene cation 2B3D2
422 CH3CH methylmethylene 3A"Cs
423 CH2SiH2 silaethylene 1A1C2v
424 Si2H4 Disilene   
425 Si2H4 Disilene   
426 Si2H4 Disilene   
427 CH3BH2 methylborane 1A'Cs
428 C2H5 Ethyl radical 2A'Cs
429 C2H5- Ethyl anion 1A'Cs
430 C2H5+ Ethyl cation 1A1C2v
431 C2H6 Ethane 1A1gD3d
432 C2H6 Ethane 1A1'D3h
433 C2H6+ ethane cation 2BgC2h
434 C2H6+ ethane cation 2AgCi
435 CH3SiH3 methyl silane 1A1C3
436 Si2H6 disilane 1EuD3d
437 GeH3CH3 methyl germane 1A1C3v
438 C2H7+ Ethane, protonated 1AC2
439 C2H7+ Ethane, protonated 1A1gD3d
440 LiN Lithium Nitride 3ΣC∞v
441 LiN Lithium Nitride 1ΣC∞v
442 LiN+ Lithium Nitride cation 4ΣC∞v
443 LiP Lithium monophosphide   
444 LiP Lithium monophosphide   
445 BeN Beryllium mononitride 4ΣC∞v
446 BeN Beryllium mononitride 2ΠC∞v
447 BeN- Beryllium mononitride anion 1ΣC∞v
448 BeN+ Beryllium mononitride cation 3ΣC∞v
449 BeN+ Beryllium mononitride cation 1ΣC∞v
450 MgN Magnesium Nitride   
451 MgN Magnesium Nitride   
452 BN- boron nitride anion 2ΣC∞v
453 AlN- aluminum mononitride anion 2ΣC∞v
454 AlN+ aluminum mononitride cation 2ΠC∞v
455 BP Boron monophosphide 3ΠC∞v
456 BP Boron monophosphide 1ΣC∞v
457 AlP Aluminum monophosphide 3ΣC∞v
458 AlP Aluminum monophosphide 3ΠC∞v
459 AlP Aluminum monophosphide 1ΣC∞v
460 GaN Gallium mononitride 3ΠC∞v
461 GaN Gallium mononitride 1ΣC∞v
462 GaP Gallium monophosphide 3ΣC∞v
463 GaP Gallium monophosphide 1ΣC∞v
464 GaAs Gallium arsenide 3Π 
465 GaAs Gallium arsenide 1Σ 
466 BN boron nitride 3ΠC∞v
467 BN boron nitride 1ΣC∞v
468 BN+ boron nitride cation 2ΠC∞v
469 AlN Aluminum nitride 3ΠiC∞v
470 AlN Aluminum nitride 1ΣC∞v
471 CN Cyano radical 2ΣC∞v
472 CN- cyanide anion 1ΣC∞v
473 CN+ Cyano cation 1ΣC∞v
474 CP Carbon monophosphide 2ΣC∞v
475 CP- carbon monophosphide anion 1ΣC∞v
476 CP+ carbon monophosphide cation 3ΣC∞v
477 CP+ carbon monophosphide cation 1ΣC∞v
478 SiN Silicon nitride 2ΣC∞v
479 SiN- silicon mononitride anion 1ΣC∞v
480 SiN+ silicon mononitride cation 3ΠC∞v
481 SiP Silicon monophosphide 2ΠC∞v
482 SiP- Silicon monophosphide anion 1ΣC∞v
483 SiP+ Silicon monophosphide cation 3ΣC∞v
484 SiP+ Silicon monophosphide cation 1ΣC∞v
485 N2 Nitrogen diatomic 1ΣgD∞h
486 N2 Nitrogen diatomic   
487 N2- nitrogen diatomic anion 2ΠgD∞h
488 N2+ diatomic nitrogen cation 2ΣgD∞h
489 PN Phosphorus mononitride 1ΣC∞v
490 PN- phosphorus nitride anion 2ΠC∞v
491 PN+ phosphorus nitride cation 2ΠC∞v
492 P2 Phosphorus diatomic 1ΣgD∞h
493 P2- phosphorus diatomic anion 2ΠgD∞h
494 P2+ phosphorus diatomic cation 2ΠUD∞h
495 AsN Arsenic mononitride 1ΣC∞v
496 AsP Arsenic monophosphide 1ΣC∞v
497 As2 Arsenic diatomic 1ΣgD∞h
498 HNB hydrogen nitrogen boron 2ΣC∞v
499 HNC hydrogen isocyanide 1ΣC∞v
500 HCN Hydrogen cyanide 1ΣC∞v
501 HCN- Hydrogen cyanide anion 2A'Cs
502 HCN+ hydrogen cyanide cation 2ΠC∞v
503 HNC+ hydrogen isocyanide cation   
504 HCP Phosphaethyne 1ΣC∞v
505 HCP+ Phosphaethyne cation   
506 NNH Dinitrogen monohydride 2A'Cs
507 NNH+ Dinitrogen monohydride cation 1ΣC∞v
508 HPO Hydrogen phosphorus oxide 1A'Cs
509 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
510 LiNH2 lithium amide   
511 HBNH Boranimine 1ΣC∞v
512 CNH2 Aminomethylidyne radical 2B2C2v
513 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
514 H2CN Dihydrogen cyanide radical 2B2C2v
515 H2CN+ hydrocyanonium cation 1A1C2v
516 HCNH methyleneazane 2A'CS cis
517 HCNH methyleneazane 2A'CS trans
518 HCNH+ N-protonated HCN 1ΣC∞v
519 H2NN Isodiazene   
520 N2H2 (E)-diazene 1AgC2h
521 N2H2 (Z)-Diazene 1A1C2v
522 N2H2+ trans-diazene cation 2AGC2h
523 CH2NH Methanimine 1A'Cs
524 CH2NH+ Methanimine cation   
525 CHNH2 aminomethylene   
526 CHNH2+ Aminocarbene cation   
527 CH2PH Phosphaethene 1A'Cs
528 BH2NH2 Boranamine   
529 CH2NH2+ methyleneamine cation 1A1C2v
530 N2H4 Hydrazine 1AC2
531 N2H4+ hydrazine cation 2AGC2h
532 P2H4 Diphosphine 1AC2
533 CH3NH2 methyl amine 1A'Cs
534 CH3NH2+ methyl amine cation 2A'Cs
535 CH3PH2 Methyl phosphine 1A'Cs
536 SiH3NH2 Silane, amino   
537 N2H5+ protonated hydrazine 1A'Cs
538 BH3PH3 borane phosphine   
539 BH3NH3 borane ammonia 1A1C3v
540 CH3NH3 methyl ammonium radical 2A1C3v
541 CH3NH3+ protonated methylamine 1A1C3v
542 CH3PH3+ methyl phosphine, protonated 1A1C3v
543 NH3NH3 Ammonia Dimer 1AgC2h
544 NH3NH3 Ammonia Dimer 1A'Cs
545 N2H7+ ammonia ammonium dimer   
546 LiO lithium oxide 2ΣC∞v
547 LiO- lithium oxide anion 1ΣC∞v
548 LiO- lithium oxide anion 3ΣC∞v
549 LiO+ lithium oxide cation 3ΣC∞v
550 LiO+ lithium oxide cation 1ΣC∞v
551 LiS Lithium monosulfide 2ΠC∞v
552 LiS+ Lithium sulfide cation 3ΣC∞v
553 NaO sodium monoxide 2ΣC∞v
554 NaO- sodium oxide anion 1ΣC∞v
555 NaO+ sodium oxide cation 3ΣC∞v
556 KO Potassium monoxide 2ΣC∞v
557 KO+ Potassium monoxide cation 3ΣC∞v
558 NaS Sodium sulfide 2ΠC∞v
559 LiSe Lithium monoselenide   
560 BeO beryllium oxide 1ΣC∞v
561 BeO- Beryllium monoxide anion 2ΣC∞v
562 BeO+ Beryllium monoxide cation 2ΠC∞v
563 BeS beryllium sulfide 1ΣC∞v
564 MgO magnesium oxide 1Σ+C∞v
565 MgO- magnesium oxide anion 2ΣC∞v
566 MgO+ magnesium oxide cation 2ΠC∞v
567 CaO Calcium monoxide 1ΣC∞v
568 MgS magnesium sulfide 1ΣC∞v
569 MgS- magnesium sulfide anion 2ΣC∞v
570 MgS+ magnesium sulfide cation 2ΠC∞v
571 CaS Calcium sulfide 1ΣC∞v
572 ZnO zinc monoxide 1ΣC∞v
573 ZnS Zinc sulfide 1Σ+C∞v
574 BeS- Beryllium monosulfide anion 2ΣC∞v
575 BeS+ Beryllium monosulfide cation 2ΠC∞v
576 BO boron monoxide 2ΣC∞v
577 BO- boron monoxide anion 1ΣC∞v
578 AlO Aluminum monoxide 2ΣC∞v
579 AlO- Aluminum monoxide anion 1ΣC∞v
580 AlO+ aluminum monoxide cation 1ΣC∞v
581 BS boron sulfide 2ΣC∞v
582 BS- boron monosulfide anion 1ΣC∞v
583 BS+ boron monosulfide cation 1ΣC∞v
584 AlS Aluminum sulfide 2ΣC∞v
585 AlS- aluminum monosulfide anion 1ΣC∞v
586 AlS+ aluminum monosulfide cation 1ΣC∞v
587 ScO Scandium monoxide 2ΣC∞v
588 GaO Gallium monoxide 2ΣC∞v
589 GaS Gallium monosulfide   
590 BO+ boron monoxide cation 1ΣC∞v
591 CO Carbon monoxide 1ΣC∞v
592 CO Carbon monoxide 3ΠC∞v
593 CO- carbon monoxide anion 2ΠC∞v
594 CO+ carbon monoxide cation 2ΣC∞v
595 CS carbon monosulfide 1ΣC∞v
596 CS- carbon monosulfide anion 2ΠC∞v
597 CS+ carbon monosulfide cation 2ΣC∞v
598 SiO Silicon monoxide 1ΣC∞v
599 SiO+ silicon monoxide cation 2ΣC∞v
600 SiS silicon monosulfide 1ΣC∞v
601 SiS- silicon monosulfide anion 2ΠC∞v
602 SiS+ silicon monosulfide cation 2ΣC∞v
603 TiO Titanium monoxide 3ΔC∞v
604 CSe Carbon monoselenide 1ΣC∞v
605 GeO Germanium monoxide 1ΣC∞v
606 GeO+ Germanium monoxide cation 2ΣC∞v
607 GeS Germanium monosulfide 1ΣC∞v
608 SiSe Silicon Monoselenide   
609 SiSe+ Silicon Monoselenide cation   
610 GeSe Germanium monoselenide   
611 NO Nitric oxide 2ΠC∞v
612 NO- nitric oxide anion 3ΣC∞v
613 NO- nitric oxide anion 1ΔC∞v
614 NO+ nitric oxide cation 1ΣC∞v
615 NS Mononitrogen monosulfide 2ΠC∞v
616 NS- nitrogen sulfide anion 3ΣC∞v
617 NS- nitrogen sulfide anion 1ΣC∞v
618 NS+ nitrogen sulfide cation 1ΣC∞v
619 PO Phosphorus monoxide 2ΠC∞v
620 PO- phosphorus monoxide anion 3ΣC∞v
621 PO+ phosphorus monoxide cation 1ΣC∞v
622 PS phosphorus sulfide 2ΣC∞v
623 PS- phosphorus monosulfide anion 3ΣC∞v
624 PS- phosphorus monosulfide anion 1ΣC∞v
625 PS+ phosphorus monosulfide cation 1ΣC∞v
626 VO Vanadium monoxide 4Σ- 
627 AsO Arsenic monoxide 2ΠC∞v
628 NSe Nitrogen monoselenide 2ΠC∞v
629 AsS Arsenic monosulfide 2ΠC∞v
630 PSe Phosphorus monoselenide 2ΠC∞v
631 AsSe Arsenic monoselenide 2ΠC∞v
632 O2 Oxygen diatomic 3ΣgD∞h
633 O2 Oxygen diatomic 1ΔgD∞h
634 O2- oxygen diatomic anion 2ΠD∞h
635 O2-- dioxygen dianion   
636 O2+ diatomic oxygen cation 2ΠgD∞h
637 SO Sulfur monoxide 3ΣC∞v
638 SO Sulfur monoxide 1ΣC∞v
639 SO- sulfur monoxide anion 2ΠC∞v
640 SO+ sulfur monoxide cation 2ΠC∞v
641 S2 Sulfur diatomic 3ΣgD∞h
642 S2 Sulfur diatomic 1ΣD∞h
643 S2- sulfur diatomic anion 2ΠD∞h
644 S2+ sulfur diatomic cation 2ΠD∞h
645 SeO Selenium monoxide 3ΣC∞v
646 SeO Selenium monoxide 1?C∞v
647 SeO- selenium monoxide anion 2ΠC∞v
648 SeO+ selenium monoxide cation 2ΠC∞v
649 SeS Selenium monosulfide 3ΣC∞v
650 SeS- selenium monosulfide anion 2ΠC∞v
651 SeS+ selenium monosulfide cation 2ΠC∞v
652 TeO Tellurium monoxide   
653 Se2 Selenium diatomic 3ΣgD∞h
654 Se2 Selenium diatomic 1Σg+D∞h
655 Se2- selenium diatomic anion 2ΠD∞h
656 Se2+ selenium diatomic cation 2ΠgD∞h
657 Te2 Tellurium diatomic   
658 LiOH lithium hydroxide 1ΣC∞v
659 NaOH sodium hydroxide 1ΣC∞v
660 KOH Potassium hydroxide 1ΣC∞v
661 BeOH beryllium monohydroxide 2A'Cs
662 BeOH beryllium monohydroxide 2ΣC∞v
663 MgOH magnesium hydroxide 2A'Cs
664 CaOH Calcium monohydroxide 2Σ+C∞v
665 HBO Boron hydride oxide 1ΣC∞v
666 HBS hydrogen boron sulfide 1ΣC∞v
667 COH Hydroxymethylidyne   
668 COH+ Carbon Monoxide, protonated 1ΣC∞v
669 HCO Formyl radical 2A'Cs
670 HCO- formyl anion 1A'Cs
671 HCO+ Formyl cation 1ΣC∞v
672 HCS Thioformyl radical 2A'Cs
673 HCS- Thioformyl anion 1A'Cs
674 HCS+ Thioformyl cation 1ΣC∞v
675 HNO Nitrosyl hydride 1A'Cs
676 HNO- Nitrosyl hydride anion 2A"Cs
677 HNO+ Nitrosyl hydride cation 2A'Cs
678 NOH Hydroxyimidogen 3A"Cs
679 NOH+ O-protonated nitric oxide 2A'Cs
680 HNS Sulfur imide 1A'Cs
681 HNS- Sulfur imide anion 2ACs
682 HO2 Hydroperoxy radical 2A"Cs
683 HO2- Hydroperoxy anion 1A'Cs
684 HO2+ Hydroperoxy cation 3A"Cs
685 HO2+ Hydroperoxy cation 1A'Cs
686 HSO+ Sulfur Monoxide, S-protonated   
687 SOH Sulfur Hydroxide   
688 SOH+ Sulfur Monoxide, protonated   
689 HS2 Thiosulfeno radical 2A"Cs
690 H2CO Formaldehyde 1A1C2v
691 H2CO- formaldehyde anion 2A'Cs
692 H2CO- formaldehyde anion   
693 H2CO+ formaldehyde cation 2B2C2v
694 HOCH hydroxycarbene 1A'CS trans
695 HOCH hydroxycarbene 1A'CS cis
696 H2CS Thioformaldehyde 1A1C2v
697 H2CS- thioformaldehyde anion   
698 H2CS- thioformaldehyde anion   
699 H2CS+ thioformaldehyde cation 2B2C2v
700 H2CSe Selenoformaldehyde   
701 H2NO nitroxide 2B1C2v
702 H2NO nitroxide 2A'Cs
703 H2O2 Hydrogen peroxide 1AC2
704 H2O2 Hydrogen peroxide 1AgC2h
705 H2O2+ Hydrogen peroxide cation 2BgC2h
706 H2O2+ Hydrogen peroxide cation 2A1C2v
707 H2OO water oxide   
708 HOSH hydrogen thioperoxide   
709 H2S2 Disulfane 1AC2
710 H2S2+ hydrogen disulfide cation 2BgC2h
711 H2Se2 hydrogen diselenide   
712 CH2OH Hydroxymethyl radical 2AC1
713 CH2OH+ hydroxymethyl cation 1A'Cs
714 CH3O Methoxy radical 2A'C1
715 CH3O- methoxy anion 1A1C3v
716 CH3O+ Methoxy cation 3A1C3v
717 CH3S thiomethoxy 2A'C3v
718 H2CSH+ Thioformaldehyde, protonated 1A'Cs
719 NH2OH hydroxylamine 1A'Cs
720 NH2OH+ Hydroxylamine cation   
721 NH3O Ammonia Oxide 1A1C3v
722 H2POH Phosphinous acid 1A1'CS trans
723 H2POH Phosphinous acid 1A1'CS cis
724 H3PO Phosphine oxide 1A1C3v
725 NH2SH Thiohydroxylamine   
726 NH2SH Thiohydroxylamine   
727 NH3S sulfidoazane   
728 H3O2+ hydrogen peroxide, protonated 1A'Cs
729 CH3OH Methyl alcohol 1A'Cs
730 CH3OH- Methyl alcohol anion 2A'Cs
731 CH3OH- Methyl alcohol anion 2A'CS eclipsed
732 CH3OH+ Methyl alcohol cation 2A"Cs
733 CH3OH+ Methyl alcohol cation 2AC1
734 CH3SH Methanethiol 1A'Cs
735 CH3SH+ Methanethiol cation 2A"Cs
736 SiH3OH silanol   
737 CH3SeH Methane selenol 1A'Cs
738 NH2OH2+ protonated hydroxylamine   
739 NH3OH+ N-protonated hydroxylamine   
740 H2OH2O water dimer 1A'Cs
741 CH3OH2+ Methanol, protonated 1A'Cs
742 CH3SH2+ protonated methylsulfide 1A'Cs
743 H5O2+ Dihydroxonium ion 1AC2
744 LiF lithium fluoride 1ΣC∞v
745 LiCl lithium chloride 1ΣC∞v
746 LiCl- lithium chloride anion 2ΣC∞v
747 LiCl+ lithium chloride cation 2ΠC∞v
748 NaF sodium fluoride 1ΣC∞v
749 NaF- sodium fluoride anion 2ΣC∞v
750 NaF+ sodium fluoride cation 2ΣC∞v
751 KF Potassium Fluoride 1ΣC∞v
752 NaCl Sodium Chloride 1ΣC∞v
753 NaCl- sodium chloride anion 2ΣC∞v
754 NaCl+ sodium chloride cation 2ΠC∞v
755 KCl Potassium Chloride 1ΣC∞v
756 CuF Copper monofluoride 1ΣC∞v
757 LiBr Lithium Bromide 1ΣC∞v
758 LiBr- lithium bromide anion 2ΣC∞v
759 LiBr+ lithium bromide cation 2ΠC∞v
760 CuCl Copper monochloride 1ΣC∞v
761 NaBr Sodium Bromide 1ΣC∞v
762 NaBr- sodium bromide anion 2ΣC∞v
763 NaBr+ sodium bromide cation 2ΠC∞v
764 KBr Potassium Bromide 1ΣC∞v
765 LiI Lithium Iodide   
766 NaI Sodium Iodide   
767 LiF- lithium fluoride anion 2ΣC∞v
768 LiF+ lithium fluoride cation 2ΠC∞v
769 BeF Beryllium monofluoride 2ΣC∞v
770 BeF- Beryllium monofluoride anion 1ΣC∞v
771 BeF+ Beryllium monofluoride cation 1ΣC∞v
772 BeCl beryllium monochloride 2ΣC∞v
773 MgF Magnesium monofluoride 2ΣC∞v
774 MgF- magnesium fluoride anion 1ΣC∞v
775 MgF+ magnesium fluoride cation 1ΣC∞v
776 MgCl magnesium monochloride 2ΣC∞v
777 MgCl- magnesium monochloride anion 1ΣC∞v
778 MgCl+ magnesium monochloride cation 1ΣC∞v
779 CaCl calcium monochloride 2ΣC∞v
780 TiCl Titanium Monochloride 4ΣC∞v
781 ZnF Zinc monofluoride 2ΣC∞v
782 ZnCl Zinc monochloride 2ΣC∞v
783 CaBr Calcium monobromide   
784 BeCl- beryllium monochloride anion 1ΣC∞v
785 BeCl+ beryllium monochloride cation 1ΣC∞v
786 BF Boron monofluoride 1ΣC∞v
787 BF- Boron monofluoride anion 2ΠC∞v
788 BF+ Boron monofluoride cation 2ΣC∞v
789 AlF Aluminum monofluoride 1Σ+C∞v
790 AlF- Aluminum monofluoride anion 2ΠC∞v
791 AlF+ Aluminum monofluoride cation 2ΣC∞v
792 BCl boron monochloride 1ΣC∞v
793 BCl- boron monochloride anion 2ΠC∞v
794 BCl+ boron monochloride cation 2ΣC∞v
795 AlCl Aluminum monochloride 1ΣC∞v
796 AlCl- aluminum monochloride anion 2ΠC∞v
797 AlCl+ aluminum monochloride cation 2ΣC∞v
798 ScF Scandium monofluoride 1ΣC∞v
799 BBr Boron monobromide 1ΣC∞v
800 GaF Gallium monofluoride 1ΣC∞v
801 GaF+ Gallium monofluoride cation 2ΣC∞v
802 AlBr Aluminum monobromide   
803 GaCl Gallium monochloride 1ΣGC∞v
804 GaCl+ Gallium monochloride cation 2ΣC∞v
805 AlI Aluminum monoiodide   
806 GaBr Gallium monobromide   
807 CF Fluoromethylidyne 2ΠC∞v
808 CF- carbon monofluoride anion 3ΣC∞v
809 CF- carbon monofluoride anion 1ΣC∞v
810 CF+ carbon monofluoride cation 1ΣC∞v
811 CCl carbon monochloride 2ΠC∞v
812 CCl- carbon monochloride anion 3ΣC∞v
813 CCl+ carbon monochloride cation 1ΣC∞v
814 SiF silicon monofluoride 2ΠC∞v
815 SiF- silicon monofluoride anion 3ΣC∞v
816 SiF+ silicon monofluoride cation 1ΣC∞v
817 SiCl Clorosilylidyne 2ΠC∞v
818 SiCl- silicon monochloride anion 3ΣC∞v
819 SiCl+ silicon monochloride cation 1ΣC∞v
820 CBr Carbon monobromide 2ΠC∞v
821 GeF Germanium monofluoride 2ΠC∞v
822 GeF+ Germanium monofluoride cation 1ΣC∞v
823 GeCl Germanium monochloride 2ΠC∞v
824 GeCl+ Germanium monochloride cation   
825 SiBr Silicon monobromide 2ΠC∞v
826 SiBr+ Silicon monobromide cation   
827 NF nitrogen fluoride 3ΣC∞v
828 NF nitrogen fluoride 1ΣC∞v
829 NF- nitrogen monofluorine anion 2ΠC∞v
830 NF+ nitrogen monofluoirde cation 2ΠC∞v
831 NCl nitrogen monochloride 3ΣC∞v
832 NCl nitrogen monochloride 1ΣC∞v
833 NCl- nitrogen monochloride anion 2ΠC∞v
834 NCl+ nitrogen monochloride cation 2ΠC∞v
835 PF phosphorus monofluoride 3ΣC∞v
836 PF phosphorus monofluoride 1ΔC∞v
837 PF- phosphorus monofluoride anion 2ΠC∞v
838 PF+ phosphorus monofluoride cation 2ΠC∞v
839 PCl phosphorus chloride 3ΣC∞v
840 PCl phosphorus chloride 1ΣC∞v
841 PCl- phosphorus monochloride anion 2ΠC∞v
842 PCl+ phosphorus monochloride cation 2ΠC∞v
843 AsF Arsenic monofluoride 3ΣC∞v
844 AsF Arsenic monofluoride 1ΔC∞v
845 NBr nitrogen monobromide 3Σ-C∞v
846 AsCl Arsenic monochloride 3ΣC∞v
847 PBr Phosphorus monobromide   
848 FO Oxygen monofluoride 2ΠC∞v
849 FO- flourine oxide anion 1ΣC∞v
850 FO+ fluorine monoxide cation 3ΣC∞v
851 ClO Monochlorine monoxide 2ΠC∞v
852 ClO- chlorine monoxide anion 1ΣC∞v
853 ClO+ chlorine monoxide cation 3ΣC∞v
854 ClO+ chlorine monoxide cation 1ΣC∞v
855 SF Monosulfur monofluoride 2ΠC∞v
856 SF- sulfur monofluoride anion 1ΣC∞v
857 SF+ sulfur monofluoride cation 3ΣC∞v
858 SF+ sulfur monofluoride cation 1ΣC∞v
859 SCl sulfur monochloride 2ΠC∞v
860 SCl- sulfur monochloride anion 1ΣC∞v
861 SCl+ sulfur monochloride cation 3ΣgC∞v
862 SCl+ sulfur monochloride cation 1ΣC∞v
863 BrO Bromine monoxide 2ΠC∞v
864 BrO- Bromine monoxide anion 1ΣC∞v
865 BrO+ Bromine monoxide cation   
866 SeF Selenium monofluoride 2ΠC∞v
867 SBr Sulfur monobromide radical   
868 SBr+ Sulfur monobromide cation   
869 SeCl Selenium monochloride 2ΠC∞v
870 SeBr Selenium monobromide   
871 BrCl Bromine monochloride 1ΣC∞v
872 F2 Fluorine diatomic 1ΣgD∞h
873 F2- flourine diatomic anion 2ΣuD∞h
874 F2+ flourine diatomic cation 2ΠgD∞h
875 ClF Chlorine monofluoride 1Σ+C∞v
876 ClF- clorine monofluoride anion 2ΣC∞v
877 ClF+ clorine monofluoride cation 2ΠC∞v
878 Cl2 Chlorine diatomic 1ΣgD∞h
879 Cl2- chlorine diatomic anion 2ΣuD∞h
880 Cl2+ chlorine diatomic cation 2ΠgD∞h
881 BrF Bromine monofluoride 1ΣC∞v
882 BrF- bromine fluoride anion 2ΣC∞v
883 BrF+ bromine fluoride cation 2ΠC∞v
884 BrCl- bromine chloride anion 2ΣC∞v
885 BrCl+ bromine chloride cation 2ΠC∞v
886 IF Iodine monofluoride 1ΣC∞v
887 Br2 Bromine diatomic 1ΣgD∞h
888 Br2- bromine diatomic anion 2ΣuD∞h
889 Br2+ bromine diatomic cation 2ΠgD∞h
890 ICl Iodine monochloride 1ΣC∞v
891 IBr Iodine monobromide 1ΣC∞v
892 I2 Iodine diatomic 1ΣgD∞h
893 I2+ Iodine diatomic cation 2ΠgD∞v
894 HCF Fluoromethylene 1A'Cs
895 HCF Fluoromethylene 3A"Cs
896 HCCl Chloromethylene 1A'Cs
897 HCCl Chloromethylene 3A"Cs
898 HSiF fluorosilylene   
899 HSiCl Chlorosilylene   
900 HSiBr monobromosilylene   
901 CHBr bromomethylene 1A'Cs
902 CHBr bromomethylene 3A"Cs
903 HOF Hypofluorous acid 1A'Cs
904 DOCl Hypochlorous acid-d 1A'Cs
905 HOCl hypochlorous acid 1A'Cs
906 HOCl+ hypochlorous acid cation   
907 HOBr Hypobromous acid 1A'Cs
908 HOBr+ Hypobromous acid cation 2A"Cs
909 HOI Hypoiodous acid   
910 F2H+ Fluorine, protonated 1A'Cs
911 FHF- Hydrogen difluoride anion 1ΣgD∞h
912 ClFH+ Chlorine fluoride, F-protonated   
913 FClH+ Chlorine fluoride, Cl-protonated   
914 Cl2H+ Chlorine, protonated 1A'Cs
915 CH2Br bromomethyl radical 2A'Cs
916 CH2Br bromomethyl radical   
917 CH2F fluoromethyl radical 2ACs
918 CH2F+ fluoromethyl cation   
919 CH2Cl+ chloromethyl cation   
920 CH2Cl chloromethyl radical 2A'Cs
921 CH2Cl chloromethyl radical 2B1C2v
922 NH2F monofluoroamine 1A'Cs
923 NH2Cl chloramine 1A'Cs
924 H2F2 Hydrogen fluoride dimer 1AgCs
925 CH3F+ methyl fluoride cation   
926 CD3F methylfluoride-d3 1A1C3v
927 CH3F Methyl fluoride 1A1C3v
928 CD3Cl methyl chloride d3 1A1C3v
929 CH3Cl Methyl chloride 1A1C3v
930 CH3Cl+ Methyl chloride cation   
931 SiH3F monofluorosilane 1A1C3v
932 SiH3Cl chlorosilane 1A1C1
933 CH3Br methyl bromide 1A1C3v
934 GeH3F monofluorogermane   
935 GeH3Cl monochlorogermane   
936 SiH3Br bromosilane 1A1C3v
937 CH3I methyl iodide 1A1C3v
938 SiH3I Silyl Iodide   
939 NH3Cl+ protonated monochloroammonia   
940 CH3ClH+ methyl chloride, protonated   
941 NH4Cl Ammonium chloride   
942 LiNe+ Lithium Neon cation   
943 Ne2 Neon diatomic 1ΣgD∞h
944 Ne2+ Neon diatomic cation 2ΣuD∞h
945 Ar2 Argon diatomic 1SgD∞h
946 Ar2+ Argon diatomic cation 2ΣuD∞h
947 Li3 Lithium trimer 2B2C2v
948 Li3+ Lithium trimer cation 1A1'D3h
949 C3 carbon trimer 1ΣgD∞h
950 C3 carbon trimer 1A1C2v
951 C3+ carbon trimer cation 2ΣuD∞h
952 SiC2 Silicon dicarbide   
953 C3H3 cyclopropenyl radical 2A'Cs
954 C3H3 Propargyl radical 2B1Cs
955 C3H3- Propargyl anion 1A'Cs
956 C3H3+ cyclopropenyl cation 1A1D3h
957 C3H3+ Propargyl cation 1A1C2v
958 C3H4 cyclopropene 1A1C2v
959 CH2CCH2 allene 1A1D2d
960 CH3CCH propyne 1A'C3v
961 C3H5 Allyl radical 2A2C2v
962 C3H5+ Allyl cation 1A1C2v
963 CH3CHCH 1-propenyl radical 2A'Cs
964 Zn(CH3)2 dimethyl zinc 1A1'D3h
965 Zn(CH3)2 dimethyl zinc 1A1GD3d
966 C3H6 Cyclopropane 1A1'D3h
967 CH2CHCH3 Propene 1A'Cs
968 C3H7 n-Propyl radical 2A"C1
969 C3H7+ cyclopropane, protonated   
970 CH3CHCH3 Isopropyl radical 2AC2
971 CH3CHCH3+ Isopropyl cation 1AC2
972 C3H8 Propane 1A1C2v
973 SiH2(CH3)2 dimethylsilane 1A1C2v
974 Si3H8 trisilane   
975 LiCN lithium cyanide 1ΣC*V LiCN
976 LiCN lithium cyanide 1A'Cs
977 LiCN lithium cyanide 1ΣC*V LiNC
978 NaCN Sodium Cyanide 1ΣC∞v
979 NaCN Sodium Cyanide 1ACs
980 NaCN Sodium Cyanide 1ΣC∞v
981 KCN Potassium cyanide 1ΣC∞v
982 KCN Potassium cyanide 1ΣC∞v
983 KCN Potassium cyanide 1A'Cs
984 ZnCN Zinc monocyanide 2ΣC∞v
985 ZnNC Zinc isocyanide 2ΣC∞v
986 AlCN Aluminum monocyanide   
987 AlNC Aluminum isocyanide   
988 CN2 3H-Diazirin-3-ylidene 1A1C2v
989 CNN Diazocarbene   
990 NCN Cyanoimidogen 3ΣgD∞h
991 NCN Cyanoimidogen 1ΣgD∞h
992 N3 azide radical 2ΠgD∞h
993 N3- azide anion 1ΣGD∞h
994 N3+ azide cation 3ΣgD∞h
995 N3+ azide cation 3ΣC∞v
996 HCCN cyanomethylene 3A"Cs
997 HCCN cyanomethylene 3ΣC∞v
998 HCCN cyanomethylene   
999 HN3 hydrogen azide 1A'Cs
1000 HN3+ Hydrazoic acid cation   
1001 HNCNH diiminomethane 1AC2
1002 CH2N2 diazirine 1A1C2v
1003 CH2NN diazomethane 1A1C2v
1004 NH2CN cyanamide 1A1C2v
1005 HNNNH+ 1,2-Triazadienium   
1006 NH2NN+ hydrazoic acid, protonated   
1007 CH3CN Acetonitrile 1A1C3v
1008 CH3CN- acetonitrile anion 2EC3v
1009 CH3CN- acetonitrile anion 2A'Cs
1010 CH3CN+ Acetonitrile cation 2EC3v
1011 CH3CN+ Acetonitrile cation 2A"Cs
1012 CH3NC methyl isocyanide 1A1C3v
1013 CHNCH2 2H-Azirine   
1014 CHNHCH 1H-Azirine   
1015 H2CCNH Ethenimine   
1016 H2CNCH methyleneaminomethylene   
1017 HCCNH2 Ethynamine   
1018 HCNCH2+ 2H-Azirine cation   
1019 HNCNH2+ diiminomethane, protonated 1A'Cs
1020 NCNH3+ Cyanamide, protonated 1A1C3v
1021 NH2CNH+ cyanamide, cn protonated   
1022 NH3CN+ cyanamide, amine protonated   
1023 CH2CHNH vinylazine 2A"CS cis
1024 CH2CHNH vinylazine 2A"CS trans
1025 CH3CHN methylmethaniminyl radical 2A'Cs
1026 NHCHNH2 aminomethanimine 1AC1
1027 C2H5N Aziridine 1A'C1
1028 CH2CHNH2 aminoethene 1AC1
1029 CH2NCH3 N-methylmethanimine 1A'Cs
1030 CH3CHNH ethanimine 1A'CS NH up
1031 CH3CHNH ethanimine 1A'CS NH down
1032 C2H5NH+ Protonated Aziridine 1A1C2v
1033 C2H6N+ aziridine, protonated 1A1C2v
1034 NH2CH2NH2 diaminomethane 1A1C2v
1035 CH3CH2NH2 Ethylamine 1A'Cs
1036 CH3CH2NH2 Ethylamine   
1037 CH3NHCH3 Dimethylamine 1A'Cs
1038 CH3PHCH3 dimethylphosphine 1A'Cs
1039 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1040 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1041 Li2O dilithium oxide 1ΣgD∞h
1042 Li2O+ dilithium oxide cation 2ΠD∞h
1043 Li2S dilithium sulfide 1ΣGD∞h
1044 Li2S dilithium sulfide 1A1C2v
1045 Na2O disodium monoxide 1ΣgLinear
1046 Na2O disodium monoxide 1A1C2v
1047 Na2S Sodium sulfide   
1048 Na2S Sodium sulfide   
1049 LiO2 Lithium dioxide   
1050 NaO2 Sodium superoxide   
1051 CCO Dicarbon monoxide 3ΣC∞v
1052 CCO Dicarbon monoxide 1ΠC∞v
1053 CNO- fulminate 1ΣC∞v
1054 NCO isocyanato radical 2ΠC∞v
1055 NCO- cyanate 1ΣC∞v
1056 SCN thiocyanato radical 2ΠC∞v
1057 SCN- thiocyanide anion 1ΣC∞v
1058 BO2 Boron dioxide 2A'D∞h
1059 BO2- Boron dioxide anion 1ΣgD∞h
1060 BO2+ Boron dioxide cation 3ΣgD∞h
1061 N2O Nitrous oxide 1ΣC∞v
1062 N2O- Nitrous oxide anion 2A'Cs
1063 N2O+ Nitrous oxide cation 2ΠC∞v
1064 NNS Nitrogen sulfide 1ΣC∞v
1065 PPO Phosphorus oxide phosphide 1ΣC∞v
1066 CO2 Carbon dioxide 1ΣgD∞h
1067 CO2- Carbon dioxide anion 2A1C2v
1068 CO2+ Carbon dioxide cation 2ΠgD∞h
1069 CO2+ Carbon dioxide cation 2ΠC∞v
1070 OCS Carbonyl sulfide 1ΣC∞v
1071 OCS+ Carbonyl sulfide cation 2ΠC∞v
1072 SiO2 silicon dioxide 1ΣgD∞h
1073 CS2 Carbon disulfide 1ΣgD∞h
1074 CS2- Carbon disulfide anion 2A1C2v
1075 CS2+ Carbon disulfide cation 2ΠD∞h
1076 TiO2 Titanium dioxide 1A1C2v
1077 SiS2 Silicon disulfide 1ΣGD∞h
1078 GeO2 Germanium dioxide 1ΣgD∞h
1079 OCSe Carbonyl selenide 1ΣC∞v
1080 SCSe Carbon sulfide selenide   
1081 GeS2 Germanium disulfide 1ΣGD∞h
1082 CSe2 Carbon diselenide 1A1D∞h
1083 SCTe Carbon sulfide Telluride   
1084 NO2 Nitrogen dioxide 2A1C2v
1085 NO2- Nitrogen dioxide anion 1A1C2v
1086 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1087 NSO sulfinyl amidogen   
1088 PO2 Phosphorus dioxide 2A1C2v
1089 PO2- Phosphorus dioxide anion 1A1C2v
1090 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1091 SNO Nitrogen oxide sulfide   
1092 AsO2 Aresenic dioxide 2A1C2v
1093 O3 Ozone 1A1Cs
1094 O3- Ozone anion 2B1C2v
1095 O3+ Ozone cation 2A1C2v
1096 SO2 Sulfur dioxide 1A1C2v
1097 SO2- Sulfur dioxide anion 2B1C2v
1098 SO2+ Sulfur dioxide cation 2A1C2v
1099 SSO Disulfur monoxide 1A'Cs
1100 S3 Sulfur trimer 1A1C2v
1101 S3 Sulfur trimer   
1102 S3- Sulfur trimer anion 2B1C2v
1103 S3+ Sulfur trimer cation 2B2C2v
1104 SeO2 Selenium dioxide 1A1C2v
1105 SeO2+ Selenium dioxide cation 2A1C2v
1106 TeO2 Tellurium Dioxide   
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 HNCS Isothiocyanic acid   
1115 HSCN thiocyanic acid 1A'Cs
1116 HCO2- formate anion 1A1C2v
1117 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1118 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1119 HCOO formate neutral radical 2A'Cs
1120 HOCO Hydrocarboxyl radical 1A'cis
1121 HOCO Hydrocarboxyl radical 1A'trans
1122 HOCO+ Hydrocarboxyl cation 1A'Cs
1123 HNO2 Nitrous acid 1A'Cs
1124 HNO2+ nitrous acid cation 2A'Cs
1125 O3H+ protonated ozone 1A'Cs
1126 O3H+ protonated ozone   
1127 SO2H+ protonated sulfur dioxide 1A'Cs
1128 C2H2O Oxirene 1A1C2v
1129 CH2CO Ketene 1A1C2v
1130 CH2CO+ Ketene cation 2B1C2v
1131 HCCOH ethynol 1A'Cs
1132 CH2CS Thioketene   
1133 Be(OH)2 Beryllium hydroxide   
1134 Be(OH)2 Beryllium hydroxide   
1135 Be(OH)2 Beryllium hydroxide   
1136 Mg(OH)2 Magnesium dihydroxide 1AC2
1137 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1138 NH2NO Nitrosamide 1AC1
1139 CH2O2 Dioxirane 1A1C2v
1140 H2COO Dioxymethyl radical 2A'Cs
1141 H2COO+ dioxymethyl cation 2A'Cs
1142 HCOOH Formic acid 1A'Cs
1143 HCOOH Formic acid   
1144 H2O3 Hydrogen trioxide 1AC2
1145 HSSSH trisulfane 1AC2
1146 HSSSH trisulfane 1A'Cs
1147 NaOCH3 Sodium methoxide 1A1C3v
1148 CH2BOH hydroxy(methylene)borane 1A'Cs
1149 BH3CO Borane carbonyl 1A1C3v
1150 CH3BO Borane, methyloxo- 1A1C3v
1151 CH2CHO Vinyloxy radical 2A"Cs
1152 CH2COH+ ketene, protonated   
1153 CH3CO Acetyl radical 2A'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 C2H4OH+ ethylene oxide, protonated 1A'Cs
1185 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1186 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1187 CH3CH2O Ethoxy radical 2A'Cs
1188 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1189 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1190 CH3OCH2 methoxymethyl radical 2AC1
1191 NH2CH2OH aminomethanol   
1192 CH3CH2OH Ethanol 1A'Cs
1193 CH3OCH3 Dimethyl ether 1A1C2v
1194 CH3CH2SH ethanethiol 1A'Cs
1195 CH3CH2SH ethanethiol 1AC1
1196 CH3SCH3 Dimethyl sulfide 1A1C2v
1197 CH3SCH3+ dimethyl sulfide cation   
1198 CH3SeCH3 dimethylselenide 1A1C2v
1199 CuF2 Copper difluoride 2ΠgD∞h
1200 ZnF2 Zinc difluoride 1ΣGD∞h
1201 CNF iso cyanogen fluoride 1ΣC∞v
1202 FCN Cyanogen fluoride 1ΣC∞v
1203 ClCN chlorocyanogen 1ΣC∞v
1204 BrCN Cyanogen bromide 1ΣC∞v
1205 ICN Cyanogen iodide 1ΣC∞v
1206 FBO Boron monofluoride monoxide   
1207 BeF2 Beryllium fluoride 1ΣgD∞h
1208 MgF2 Magnesium fluoride 1ΣgD∞h
1209 BeCl2 Beryllium chloride 1ΣgD∞h
1210 MgCl2 Magnesium dichloride 1ΣgC2v
1211 CaCl2 Calcium Chloride 1ΣgD∞h
1212 BeBr2 Beryllium bromide   
1213 CaBr2 Calcium dibromide   
1214 CaF2 Calcium difluoride 1ΣgC2v
1215 FCO Carbonyl fluoride 2A'Cs
1216 FCO+ Carbonyl fluoride cation 1ΣC∞v
1217 ClCO carbonyl monochloride 2A'Cs
1218 BF2 Boron difluoride radical 2A1C2v
1219 FNO Nitrosyl fluoride 1A'Cs
1220 ClNO Nitrosyl chloride 1A'Cs
1221 FNS Thionitrosyl fluoride 1A'Cs
1222 FSN Thiazyl fluoride 1A'Cs
1223 OPCl Phosphorus oxychloride   
1224 BrNO Nitrosyl bromide 1A'Cs
1225 INO Nitrosyl iodide 1A'Cs
1226 CF2 Difluoromethylene 1A1D∞h
1227 CF2 Difluoromethylene 3B1C2v
1228 CF2- Difluoromethylene anion 2B1C2v
1229 CF2+ Difluoromethylene cation 2A1C2v
1230 CFCl chlorofluoromethylene 1A'Cs
1231 SiF2 Silicon difluoride 1A1C2v
1232 SiF2 Silicon difluoride 3B1C2v
1233 SiF2+ Silicon difluoride cation 2A1C2v
1234 CCl2 dichloromethylene 1A1C2v
1235 CCl2- dichloromethylene anion 2B1C2v
1236 CCl2+ dichloromethylene cation 2A1C2v
1237 SiCl2 Dichlorosilylene 1A1C2v
1238 GeF2 Germanium difluoride 1A1C2v
1239 GeCl2 Germanium dichloride 1A1C2v
1240 CBr2 dibromomethylene 1A1C2v
1241 CBr2 dibromomethylene 3B1C2v
1242 FOO Dioxygen monofluoride radical 2A"Cs
1243 FOO+ Fluorine dioxide cation   
1244 ClOO chloroperoxy radical 2A"Cs
1245 OClO Chlorine dioxide 2B1D∞h
1246 OClO- Chlorine dioxide anion 1A'Cs
1247 OClO+ Chlorine dioxide cation 1A1C2v
1248 ClSO Sulfur chloride oxide 2A"Cs
1249 ClS2 Sulfur chloride 2A"Cs
1250 BrOO Bromine dioxide   
1251 OBrO Bromine dioxide radical 2B1C2v
1252 NF2 Difluoroamino radical 2B1C2v
1253 NF2+ Difluoroamino cation 1A1C2v
1254 PF2 Phosphorus difluoride   
1255 PF2+ Phosphorus difluoride cation   
1256 FClO chlorosyl fluoride 1A'Cs
1257 F2O Difluorine monoxide 1A1C2v
1258 ClOF Chlorine hypofluorite 1A'Cs
1259 SF2 sulfur difluoride 1A1C2v
1260 SF2- sulfur difluoride anion 2A'Cs
1261 SF2- sulfur difluoride anion 2ΠD∞h
1262 SF2+ sulfur difluoride cation 2B1C2v
1263 Cl2O Dichlorine monoxide 1A1C2v
1264 SCl2 Sulfur dichloride 1A1C2v
1265 SeF2 Selenium difluoride   
1266 BrOCl Bromine hypochlorite 1A'Cs
1267 SeCl2 Selenium Dichloride   
1268 SBr2 Sulfur dibromide   
1269 SeBr2 Selenium dibromide   
1270 BrOBr Bromine oxide 1A1C2v
1271 F3- trifluoride anion 1ΣgD∞h
1272 Cl3- trichloride anion 1ΣgD∞h
1273 Br3- tribromide anion   
1274 I3- triiodide   
1275 SFCl Sulfur chloride fluoride   
1276 HCCF Fluoroacetylene 1ΣC∞v
1277 HCCF+ fluoroacetylene cation 2ΠC∞v
1278 HCCCl Chloroacetylene 1ΣC∞v
1279 HCCBr bromoacetylene 1ΣC∞v
1280 HFCO formyl fluoride 1A'Cs
1281 HFCO+ formyl fluoride cation 2A'Cs
1282 COHCl Formyl chloride 1A'Cs
1283 COHBr Formyl bromide 1A'Cs
1284 BHF2 Difluoroborane 1A1C2v
1285 BHCl2 Borane, dichloro- 1A1C2v
1286 CHCl2 dichloromethyl radical 2B1C2v
1287 CHCl2 dichloromethyl radical 2A'Cs
1288 CHF2 difluoromethyl radical 2ACs
1289 CHF2+ difluoromethyl cation   
1290 CHFCl Chlorofluoromethyl radical   
1291 CHFCl+ Chlorofluoromethyl cation   
1292 CHCl2+ dichloromethyl cation   
1293 CHBr2 dibromomethyl radical   
1294 HOClO Chlorous acid 1AC1
1295 NHF2 difluoramine   
1296 NHCl2 dichloroamine   
1297 CH2F2 Methane, difluoro- 1A1C2v
1298 CH2FCl fluorochloromethane 1A'Cs
1299 SiH2F2 difluorosilane   
1300 CH2Cl2 Methylene chloride 1A1C2v
1301 CH2BrF Methane, bromofluoro- 1A'Cs
1302 CH2BrCl Methane, bromochloro- 1A'Cs
1303 CH2FI fluoroiodomethane   
1304 CH2Br2 dibromomethane 1A1C2v
1305 CH2ClI chloroiodomethane   
1306 CH2BrI bromoiodomethane   
1307 CH2I2 Diiodomethane   
1308 SiH2Cl2 dichlorosilane 1A1C2v
1309 CH3MgBr Methyl Magnesium Bromide   
1310 CH2CHF Ethene, fluoro- 1A'Cs
1311 C2H3Cl Ethene, chloro- 1A'Cs
1312 C2H3Br vinyl bromide 1A'Cs
1313 C2H3I Vinyl iodide   
1314 CH2FOH fluoromethanol   
1315 CH3OCl methyl hypochlorite 1A'Cs
1316 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1317 CHClCH3 1-chloroethyl radical 2AC1
1318 C2H5F fluoroethane 1A'Cs
1319 CH3CH2Cl Ethyl chloride 1A'Cs
1320 C2H5Br Ethyl bromide 1A'Cs
1321 KrF2 Krypton difluoride 1ΣGD∞h
1322 XeF2 Xenon difluoride   
1323 B4H10 Tetraborane(10) 1A1C2v
1324 C4 Carbon tetramer 3ΣgD∞h
1325 C4 Carbon tetramer   
1326 C4+ Carbon tetramer cation 2ΠgD∞h
1327 C4H2 Diacetylene 1ΣgD∞h
1328 C4H2 Diacetylene 1AGC∞v
1329 C4H2+ diacetlyene cation 2ΠgD∞h
1330 C2H3CCH 1-Buten-3-yne 1A'C1
1331 C4H4 cyclobutadiene 1AgD2h
1332 C4H4 Tetrahedrane   
1333 H2CCCCH2 Butatriene 1AgD2h
1334 C4H6 1-Methylcyclopropene 1AC1
1335 C4H6 Cyclobutene 1A1C2v
1336 C4H6 Methylenecyclopropane 1A1C2v
1337 CH2CCHCH3 1,2-Butadiene 1A'C1
1338 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1339 CH2CHCHCH2 1,3-Butadiene 1AC2
1340 CH3CCCH3 2-Butyne 1A1'D3h
1341 CHCCH2CH3 1-Butyne 1A'Cs
1342 CH3CHCHCH2 methylallyl radical 2A"Cs
1343 C4H8 methylcyclopropane 1A'Cs
1344 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1345 CH2CHCH2CH3 1-Butene 1AC1
1346 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1347 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1348 Al(CH3)3 trimethyl aluminum 1A'C3h
1349 C(CH3)3 Tert-butyl radical 2A"C3v
1350 CH2CH(CH3)2 Isobutyl radical 2A'C1
1351 CH3CHCH2CH3 2-Butyl radical 1AC1
1352 CH3CH(CH3)CH3 Isobutane 1A1C3v
1353 CH3CH2CH2CH3 Butane 1AgAnti
1354 CH3CH2CH2CH3 Butane 1AGauche
1355 Li3N trilithium nitride 1A'D3h
1356 Li3N trilithium nitride 1A1C3v
1357 C2N2 Cyanogen 1ΣgD∞h
1358 C2N2+ Cyanogen cation 2ΠgD∞h
1359 P4 Phosphorus tetramer 1A1Td
1360 As4 Arsenic tetramer 1A1Td
1361 HCCCN Cyanoacetylene 1ΣC∞v
1362 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1363 H2CNCN cyanamide, methylene   
1364 HNCCNH Ethenediimine   
1365 C3H3N acrylonitrile 1A'Cs
1366 C3H3N+ acrylonitrile cation 2A"Cs
1367 CH3N3 methyl azide 1A'Cs
1368 NH2CCNH2 Diaminoacetylene 1AC2
1369 NH2CCNH2 Diaminoacetylene 1A1D2d
1370 NH2CH2CN Aminoacetonitrile 1A'Cs
1371 CH3NHN2+ methyl azide, protonated 1AC1
1372 C2H5CN ethyl cyanide 1A'Cs
1373 CH5N3 Guanidine 1AC1
1374 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1375 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1376 H2NCHCHNH2 diaminoethylene   
1377 CH6N3+ guanidinium 1A1'D3h
1378 CH6N3+ guanidinium 1A1D3
1379 C3H7N Cyclopropylamine 1A'C1
1380 CH7N3 triaminomethane   
1381 C4H8 cyclobutane 1A1D2d
1382 C2H8N2 Ethylenediamine 1AgC2h
1383 CH3NHNHCH3 dimethyl hydrazine 1AC2
1384 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1385 N(CH3)3 Trimethylamine 1A1C3v
1386 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1387 P(CH3)3 trimethylphosphine 1A1C3v
1388 N(SiH3)3 trisilylamine   
1389 As(CH3)3 trimethyl arsine 1A1C3v
1390 (CH3)3NH+ protonated trimethyl amine   
1391 C3H7NH3+ n-propylamine, protonated 1A'Cs
1392 Na2O2 disodium dioxide   
1393 K2O2 dipotassium dioxide   
1394 C3O Tricarbon monoxide 1ΣC∞v
1395 B2O2 Diboron dioxide 1ΣgD∞h
1396 ONNO NO dimer 1Agtrans C2H
1397 ONNO NO dimer 1A1cis C2V
1398 S2N2 Disulfur dinitride 1AGD2h
1399 CO3-- carbonate 1A1'D3h
1400 CS3-- Carbonotrithioate   
1401 NO3 Nitrogen trioxide 2B2one long, two short
1402 NO3- nitrate anion 1A1'D3h
1403 NO3+ nitrogen trioxide cation 1A1C2v
1404 NO3+ nitrogen trioxide cation 1A1'D3h
1405 SO3 Sulfur trioxide 1A1'D3h
1406 SO3- Sulfur trioxide anion 2A1pyramidal
1407 SO3- Sulfur trioxide anion 2A2"planar
1408 SO3-- Sulfate dianion   
1409 SO3+ Sulfur trioxide cation 2A2'D3h
1410 SeO3 selenium trioxide 1A1'D3h
1411 S4 Sulfur tetramer   
1412 S4 Sulfur tetramer   
1413 S4 Sulfur tetramer   
1414 TeO3 Tellurium trioxide   
1415 HCO3- bicarbonate anion   
1416 HNO3 Nitric acid 1A'Cs
1417 HSO3 Hydroxysulfonyl radical 2AC1
1418 NH2NO2 nitramide 1A'Cs
1419 C3H2O Propadienal   
1420 C3H2O Propadienal   
1421 C2H2O2 Ethanedial 1AgC2h
1422 H2CO3 Carbonic acid 1A1C2v
1423 H2NO3+ Nitric Acid, Protonated 1A1C2v
1424 H2SO3 Sulfurous acid 1A'Cs
1425 CH3NCO methylisocyante   
1426 HOCH2CN cyanomethanol   
1427 CH3COO- acetate anion 1A'eclipsed
1428 CH3NO2 Methane, nitro- 1A'Cs
1429 CH3ONO Methyl nitrite 1A'C1
1430 NH2COOH Carbamic acid 1A'Cs
1431 NH2COOH Carbamic acid 1AC1
1432 H3BO3 Boric acid 1A'C3h
1433 H3AlO3 Aluminum hydroxide   
1434 H3CO3+ carbonic acid, protonated 1A'C3h
1435 C3H4O allenol 1A'Cs
1436 C3H4O Cyclopropanone 1A1C2v
1437 CH2CHCHO Acrolein 1A'Cs
1438 CH2CHCHO Acrolein   
1439 NH2CONH2 Urea 1AC2
1440 NH2CONH2 Urea 1A'Cs
1441 NH2CONH2 Urea 1A1C2v
1442 NH2CSNH2 Thiourea 1AC2
1443 C2H4O2 1,3-dioxetane 1AgD2h
1444 CH3COOH Acetic acid 1A'Cs
1445 CH3OCHO methyl formate 1A'Cs
1446 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1447 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1448 NH3COOH+ protonated Carbamic acid 1A'Cs
1449 CH3COCH2 Acetonyl radical 2A"Cs
1450 CH2C(OH)NH2 1-amino vinyl alchohol   
1451 CH3C(OH)=NH Ethaninidic acid   
1452 CH3CHNOH Acetaldoxime 1A'CS trans
1453 CH3CHNOH Acetaldoxime 1A'CS cis
1454 CH3CONH2 Acetamide 1A'C1
1455 HCONHCH3 N-methylformamide 1A'CS cis
1456 HCONHCH3 N-methylformamide 1A'CS trans
1457 CH3CSNH2 Ethanethioamide   
1458 CH5N2O+ urea, N-protonated 1A'Cs
1459 H2NCOHNH2+ urea, protonated 1A'Cs
1460 C2H5OO ethylperoxy radical 2A'Cs
1461 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1462 C3H5OH Cyclopropanol 1AC1
1463 C3H6O 2-Propen-1-ol 1AC1
1464 C3H6O Acetone enol 1A'Cs
1465 C3H6O Oxetane 1A1C2v
1466 C3H6O Oxetane 1A'Cs
1467 C3H6O Propylene oxide 1AC1
1468 CH3CH2CHO Propanal 1A'Cs
1469 CH3COCH3 Acetone 1A1C2v
1470 CH3COCH3- acetone anion 2A'Cs
1471 C3H6S Thietane 1A'Cs
1472 C3H6S Thiirane, methyl- 1AC1
1473 CH3CSCH3 Thioacetone 1A1C2v
1474 C2H6O2 1,2-Ethanediol 1AgC2h
1475 CH3OOCH3 dimethylperoxide 1AgC2h
1476 CH3OOCH3 dimethylperoxide 1AC2
1477 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1478 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1479 CH3SSCH3 Disulfide, dimethyl 1AC2
1480 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1481 C3H7OH 1-Propanol 1A'Cs
1482 C3H7OH 1-Propanol   
1483 CH3CHOHCH3 Isopropyl alcohol 1AC1
1484 CH3OC2H5 Ethane, methoxy- 1A'Cs
1485 C3H7SH 1-Propanethiol 1A'Cs
1486 CH3CHSHCH3 2-Propanethiol 1A'Cs
1487 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1488 Li2F2 Lithium fluoride dimer   
1489 Na2Cl2 Disodium dichloride 1AgC2h
1490 C2F2 difluoroacetylene 1ΣgD∞h
1491 C2Cl2 dichloroacetylene 1ΣgC2h
1492 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1493 FNO2 Nitryl fluoride 1A1C2v
1494 FONO Nitrosyl hypofluorite 1A'CS cis
1495 ClNO2 Nitryl chloride 1A1C2v
1496 ClONO chlorine nitrite 1A'CS cis
1497 BrONO Bromine nitrite 1A'CS trans
1498 N2F2 (Z)-Difluorodiazene 1A1C2v
1499 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1500 CF2O Carbonic difluoride 1A1C2v
1501 CF2O+ Carbonic difluoride cation   
1502 COFCl Carbonic chloride fluoride 1A'Cs
1503 CCl2O Phosgene 1A1C2v
1504 Cl2CS Thiophosgene 1A1C2v
1505 COBr2 Carbonic dibromide 1A1C2v
1506 BF3 Borane, trifluoro- 1A'D3h
1507 BF3- Borane, trifluoro- anion 2A1D3h
1508 BF3- Borane, trifluoro- anion 2A1C3v
1509 BF3+ boron trifluoride cation 2A2'D3h
1510 BF3+ boron trifluoride cation 2B2C2v
1511 BF3+ boron trifluoride cation   
1512 AlF3 Aluminum trifluoride 1A1'D3h
1513 BClF2 Chlorodifluoroborane   
1514 AlF2Cl Aluminum chloride difluoride 1A1C2v
1515 ScF3 Scandium trifluoride 1A1'D3h
1516 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1517 BCl3 Borane, trichloro- 1A1'D3h
1518 BCl3+ Boron Trichloride cation   
1519 GaF3 Gallium trifluoride 1A1'D3h
1520 AlCl3 Aluminum trichloride 1A1'D3h
1521 GaCl3 Gallium trichloride 1A1'D3h
1522 BBr3 Boron tribromide 1A1'D3h
1523 ClO3- chlorate anion 1A1C3v
1524 CF3 Trifluoromethyl radical 2A1C3v
1525 CF3- Trifluoromethyl anion 1A1C3v
1526 CF3+ Trifluoromethyl cation 1A1'D3h
1527 CF2Cl difluorochloromethyl radical   
1528 SiF3 Silicon trifluoride radical 2A1C3v
1529 SiF3+ Silicon trifluoride cation 1A1'D3h
1530 CFCl2 dichlorofluoromethyl radical   
1531 CCl3 Trichloromethyl radical 2A1C3
1532 CCl3- Trichloromethyl anion 1A1C3v
1533 CCl3+ Trichloromethyl cation 1A1'D3h
1534 SiCl3 trichlorosilyl radical 2A1C3v
1535 SiCl3+ trichlorosilyl cation 1A1'D3h
1536 CBr3 tribromomethyl radical   
1537 FOOF Perfluoroperoxide 1AC2
1538 ClO2F Chloryl fluoride 1A'Cs
1539 F2SO Thionyl Fluoride 1A'Cs
1540 ClOOCl Dichlorine dioxide 1AC2
1541 FSSF Difluorodisulfane 1AC2
1542 S2F2 Thio-thionyl fluoride 1A'Cs
1543 SOCl2 thionyl chloride 1A'Cs
1544 SSCl2 Thiothionyl chloride   
1545 SeOCl2 selenium oxychloride 1A'Cs
1546 NF3 Nitrogen trifluoride 1A1C3v
1547 NF3- Nitrogen trifluoride anion 2A1C3v
1548 NF3- Nitrogen trifluoride anion 2ACs
1549 NF3+ Nitrogen trifluoride cation 2A1C3v
1550 PF3 Phosphorus trifluoride 1A1C3v
1551 NCl3 nitrogen trichloride 1A1C3v
1552 AsF3 Arsenic trifluoride 1A1C3v
1553 PCl3 Phosphorus trichloride 1A1C3v
1554 SbF3 Antimony Trifluoride   
1555 AsCl3 Arsenous trichloride 1A1C3v
1556 SbCl3 Antimony Trichloride   
1557 NBr3 Nitrogen Tribromide 1A1C3v
1558 PBr3 Phosphorus tribromide 1A1C3v
1559 NI3 Nitrogen triiodide   
1560 PI3 Phosphorus triiodide   
1561 ClSSCl Disulfur dichloride 1AC2
1562 SF3 Sulfur trifluoride 2A'Cs
1563 ClF3 Chlorine trifluoride 1A1'D3h
1564 ClF3 Chlorine trifluoride 1A1C2v
1565 BrF3 Bromine trifluoride 1A1C2v
1566 IF3 iodone trifluoride   
1567 HClO3 Chloric Acid 1A'Cs
1568 HClO3 Chloric Acid 1AC1
1569 CHF3 Methane, trifluoro- 1A1C3v
1570 CHF2Cl difluorochloromethane 1A'Cs
1571 SiHF3 trifluorosilane   
1572 CHFCl2 fluorodichloromethane 1A'Cs
1573 CDCl3 trichloromethane-d 1A1C3v
1574 CHCl3 Chloroform 1A1C3v
1575 CHBrF2 Methane, bromodifluoro- 1A'Cs
1576 SiHCl3 Trichlorosilane 1A1C3v
1577 CHFClBr fluorochlorobromomethane 1AC1
1578 CHBrCl2 Methane, bromodichloro- 1A'Cs
1579 CHF2I difluoroiodomethane   
1580 CHBr2F dibromofluoromethane   
1581 CHFClI fluorochloroiodomethane   
1582 CHClBr2 Methane, dibromochloro- 1A'Cs
1583 CHBr3 bromoform 1A1C3v
1584 NF3H+ protonated nitrogen trifluoride 1A1C3v
1585 AsF3H+ Arsenic trifluoride, protonated   
1586 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1587 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1588 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1589 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1590 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1591 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1592 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1593 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1594 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1595 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1596 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1597 CH3COF Acetyl fluoride 1A'NULL
1598 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1599 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1600 CH3COCl Acetyl Chloride 1A'Cs
1601 C2H4F2 1,2-difluoroethane 1AgC2H anti
1602 C2H4F2 1,2-difluoroethane 1AC2 gauche
1603 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1604 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1605 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1606 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1607 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1608 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1609 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1610 CH2BrCH2Cl 1-bromo-2-chloroethane   
1611 CH2BrCH2Cl 1-bromo-2-chloroethane   
1612 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1613 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1614 CH2CHCH2F Allyl Fluoride   
1615 CH2CHCH2F Allyl Fluoride   
1616 CH3CHCHF trans-1-Fluoro-1-propene   
1617 C3H5Cl 1-Propene, 3-chloro- 1AC1
1618 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1619 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1620 CH2FCH2OH 2-fluoroethanol   
1621 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1622 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1623 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1624 CH2FCH2CH3 1-Fluoropropane   
1625 CH3CHFCH3 2-Fluoropropane 1A'Cs
1626 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1627 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1628 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1629 CH3CH2CH2Br n-propyl bromide 1A'Cs
1630 CH3CHBrCH3 i-propyl bromide 1A'Cs
1631 B5H9 pentaborane9   
1632 C5H4 pentatetraene   
1633 C5H5 cyclopentadienyl radical 2B1C2v
1634 C5H5- cylopentadienyl anion 1A1'D5h
1635 C5H6 1,3-Cyclopentadiene 1A1C2v
1636 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1637 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1638 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1639 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1640 C5H6 Cyclopropylacetylene 1A'C1
1641 C5H6 Propellane 1A1D3h
1642 C5H7 cyclopentenyl radical 2A2C2v
1643 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1644 C5H8 1,2-Pentadiene 1A'C1
1645 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1646 C5H8 1,3-Pentadiene, (E)- 1A'C1
1647 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1648 C5H8 1,4-Pentadiene 1AC2
1649 C5H8 1-pentyne 1A'Cs
1650 C5H8 2,3-Pentadiene 1AC1
1651 C5H8 Bicyclo[1.1.1]pentane   
1652 C5H8 Cyclobutane, methylene- 1A'Cs
1653 C5H8 Cyclopentene 1A'Cs
1654 C5H8 Ethenylcyclopropane 1A'Cs
1655 C5H10 1-Butene, 2-methyl- 1AC1
1656 C5H10 2-Butene, 2-methyl- 1A'Cs
1657 C5H10 2-Pentene, (E)- 1A'Cs
1658 C5H10 2-Pentene, (Z)- 1AC1
1659 C5H10 Cyclopentane 1AC1
1660 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1661 CH2CHCH2CH2CH3 1-pentene 1AC1
1662 CH2CHCH2CH2CH3 1-pentene 1AC1
1663 C5H11 2-Methylbut-2-yl radical 1AC1
1664 C5H12 Butane, 2-methyl- 1AC1
1665 C5H12 Pentane 1A1C2v
1666 C5H12 Propane, 2,2-dimethyl- 1A1Td
1667 Si(CH3)4 tetramethylsilane 1A1Td
1668 N2O3 Dinitrogen trioxide 1A'Cs
1669 C3H2N2 Malononitrile 1A1Cs
1670 CH2N4 1H-Tetrazole 1A'Cs
1671 C3H3N2 imidazolyl radical 2B1C2v
1672 C3H3N2- imidizolyl anion 1A1C2v
1673 C4H4N pyrrolide radical 2A2C2v
1674 C4H4N- pyrrolide anion 1A1C2v
1675 C3H4N2 1H-Imidazole 1A'Cs
1676 C3H4N2 1H-Pyrazole 1A'Cs
1677 C3H4N2 2H-Imidazole 1A1C2v
1678 C3H4N2 4H-Imidazole 1A'Cs
1679 C4H5N (E)-2-Butenenitrile 1A'Cs
1680 C4H5N (Z)-2-Butenenitrile 1A'Cs
1681 C4H5N Cyclopropanecarbonitrile 1A'Cs
1682 C4H5N Pyrrole 1A1C2v
1683 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1684 C4H6N+ pyrrole, beta-protonated 1A'Cs
1685 C4H6N+ pyrrole, protonated 1A1C2v
1686 C3H6N2 3-Aminopropionitrile 1A'Cs
1687 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1688 CH3CH2CH2CN Butanenitrile 1A'Cs
1689 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1690 C5H8 Spiropentane 1A1D2d
1691 C4H9N Cyclobutylamine 1A'Cs
1692 C4H9N Pyrrolidine 1A'Cs
1693 C3H10N2 1,2-Diaminopropane 1AC1
1694 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1695 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1696 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1697 NH(C2H5)2 diethylamine 1A'Cs
1698 NC4H12+ tetramethyl ammonium cation 1A1Td
1699 C3O2 Carbon suboxide 1ΣGD∞h
1700 C3O2+ Carbon suboxide cation 2ΠUD∞h
1701 B2O3 diboron trioxide   
1702 B2O3 diboron trioxide   
1703 MgCO3 Magnesium Carbonate 1A1C2v
1704 BeCO3 Beryllium Carbonate 1A1C2v
1705 CaCO3 Calcium Carbonate 1A1C2v
1706 ONONO Nitrosyl nitrite 1A1C2v
1707 PO4--- phosphate 1A1Td
1708 SO4-- sulfate 1A1Td
1709 HOONO2 peroxy nitric acid 1AC1
1710 HSO4- bisulfate anion 1A'Cs
1711 C3H2O2 Propiolic acid 1A'Cs
1712 CHOCOOH oxo acetic acid 1A'Cs
1713 CHOOCHO diformyl ether   
1714 H2SO4 Sulfuric acid 1AC1
1715 H2SeO4 Selenic acid 1AC2
1716 C3H3NO Isoxazole 1A'Cs
1717 C3H3NO Oxazole 1A'Cs
1718 C3H3NS Thiazole   
1719 CH3NO3 Methyl nitrate 1A'Cs
1720 H3PO4 Phosphoric Acid 1AC3
1721 C4H4O Furan 1A1C2
1722 CH3COCCH 3-butyn-2-one 1A'Cs
1723 C4H4S Thiophene 1A1C2v
1724 C4H4Se selenophene   
1725 C3H4O2 β–Propiolactone 1A'Cs
1726 C3H4O2 2-Propenoic acid 1A'Cs
1727 C3H4O2 Methyl glyoxal 1A'Cs
1728 C3H4O2 propanedial 1AC1
1729 C3H4O2 propenalol 1A'Cs
1730 HOCHCCHOH allenediol 1AC2
1731 C2H4O3 1,2,3-trioxolane 1A'Cs
1732 C2H4O3 trioxolane124 1AC2
1733 HOCH2COOH Hydroxyacetic acid 1ACs
1734 CH2CHCONH2 Acrylamide 1ACs
1735 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1736 CH3OCH2CN Methoxyacetonitrile 1AC1
1737 CH5N3S Hydrazinecarbothioamide 1AC1
1738 H2NCH2COOH Glycine 1A'Cs
1739 CH3SO2NH2 methanesulfonamide 1A'Cs
1740 C4H6O cis-2-butenal 1ACs
1741 C4H6O Cyclobutanone 1A1C2v
1742 C4H6O Furan, 2,3-dihydro- 1AC1
1743 C4H6O Furan, 2,5-dihydro- 1A1Cs
1744 CH2CHOCHCH2 Vinyl ether 1A1C2v
1745 CH2CHOCHCH2 Vinyl ether 1AC1
1746 CHOCHCHCH3 2-Butenal 1A'Cs
1747 C4H6S Thiophene, 2,3-dihydro- 1AC1
1748 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1749 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1750 CH2CHSCHCH2 Divinyl sulfide   
1751 C2H6N2O Urea, methyl- 1AC1
1752 C3H6O2 1,3-Dioxolane 1AC2
1753 CH3CH2COOH Propanoic Acid 1A'Cs
1754 CH3COOCH3 methyl acetate 1A'Cs
1755 HCOOC2H5 Ethyl formate 1A'Cs
1756 C2H6O2S Dimethyl sulfone 1A1C2v
1757 CH3SSSCH3 dimethyl trisulfide 1AC2
1758 C3H7NO dimethylformamide 1A'Cs
1759 C3H7NO Propanamide 1A'C1
1760 C2H3OC2H5 Ethene, ethoxy- 1AC1
1761 C4H8O Cyclobutanol 1A'C1
1762 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1763 CH3COCH2CH3 2-Butanone 1A'Cs
1764 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1765 CHOCH2CH2CH3 Butanal 1A'Cs
1766 C4H8S Thiophene, tetrahydro- 1AC1
1767 C3H8O2 1,3-Propanediol 1A1C1
1768 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1769 C3H8O2 Methane, dimethoxy- 1AC2
1770 C3H8O2 Methane, dimethoxy- 1A1C2v
1771 C3H8O2 Propylene glycol 1AC1
1772 C3H8S2 1,3-Propanedithiol 1A1C1
1773 C4H10O 1-Butanol 1A'Cs
1774 C4H10O 1-Propanol, 2-methyl- 1AC1
1775 C4H10O 2-Butanol, (.+/-.)- 1AC1
1776 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1777 C4H10O Ethoxy ethane 1A1C2v
1778 C4H10O Methyl propyl ether 1AC1
1779 C4H10O Propane, 2-methoxy- 1A'Cs
1780 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1781 C2H5SC2H5 Diethyl sulfide 1A1C2v
1782 C4H9SH 1-Butanethiol   
1783 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1784 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1785 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1786 FNO3 Fluorine nitrate 1A'Cs
1787 ClONO2 Chlorine nitrate 1A'Cs
1788 BrONO2 Bromine nitrate 1A'Cs
1789 TiCl4 Titanium tetrachloride 1A1Td
1790 ClO4- perchlorate anion 1A1Td
1791 BF4- tetrafluoroboron anion 1A1Td
1792 ClFO3 Perchloryl fluoride 1A1Cs
1793 SO2F2 Sulfuryl fluoride 1A1C2v
1794 SO2Cl2 Sulfuryl chloride 1A1C2v
1795 F3NO Nitrogen trifluoride oxide 1A1C3v
1796 F3PO Phosphoryl fluoride 1A1C3v
1797 Cl3PO Phosphoryl chloride 1A1C3v
1798 CF4 Carbon tetrafluoride 1A1Td
1799 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1800 SiF4 Silicon tetrafluoride 1A1Td
1801 CF2Cl2 difluorodichloromethane 1A1C2v
1802 TiF4 Titanium tetrafluoride 1A1Td
1803 CFCl3 Trichloromonofluoromethane 1A1C3v
1804 CF3Br Bromotrifluoromethane 1A1C3v
1805 GeF4 Germanium tetrafluoride 1A1Td
1806 CCl4 Carbon tetrachloride 1A1Td
1807 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1808 SiCl4 Silane, tetrachloro- 1A1Td
1809 CBrCl2F bromodichlorofluoromethane   
1810 CBrCl3 Methane, bromotrichloro- 1A1C3v
1811 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1812 GeCl4 Germanium Tetrachloride 1A1Td
1813 CBr2ClF dibromochlorofluoromethane   
1814 CBr2Cl2 dibromodichloromethane 1A1C2v
1815 CCl3I trichloroiodomethane   
1816 CFBr3 fluorotribromomethane 1A1C3v
1817 CFClBrI fluorochlorobromoiodomethane   
1818 CBr3Cl tribromochloromethane 1A1C3v
1819 CF2I2 difluorodiiodomethane   
1820 CBr4 Carbon tetrabromide 1A1Td
1821 CCl2I2 dichlorodiiodomethane   
1822 SiBr4 Silicon tetrabromide 1A1Td
1823 CI4 tetraiodomethane   
1824 SiI4 silicon tetraiodide   
1825 ClOF3 Chlorine trifluoride oxide 1A'Cs
1826 SF4 Sulfur tetrafluoride 1A1C2v
1827 SeF4 Selenium tetrafluoride   
1828 SCl4 Sulfur tetrachloride   
1829 C2HF3 Trifluoroethylene 1A'Cs
1830 C2HF3+ Trifluoroethylene cation 2A"Cs
1831 CHClCCl2 Trichloroethylene 1A'Cs
1832 HClO4 perchloric acid 1ACs
1833 HSO3F Fluorosulfonic acid 1AC1
1834 CF3OH trifluoromethanol 1A'Cs
1835 CH2ClCCCl 1,3-dichloropropyne   
1836 CHCl2CCH 3,3-dichloropropyne   
1837 CHCl2CHO dichloroacetaldehyde 1AC1
1838 CHCl2CHO dichloroacetaldehyde   
1839 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1840 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1841 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1842 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1843 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1844 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1845 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1846 SiCl3CH3 methyltrichlorosilane 1A1C3v
1847 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1848 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1849 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1850 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1851 CH2FCH2CH2F 1,3-difluoropropane   
1852 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1853 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1854 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1855 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1856 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1857 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1858 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1859 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1860 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1861 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1862 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1863 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1864 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1865 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1866 XeF4 Xenon tetrafluoride   
1867 C2H2N2O Furazan   
1868 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1869 NH3BF3 Amminetrifluoroboron 1A1C3v
1870 C6H2 hexatriyne 1ΣgD∞h
1871 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1872 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1873 C6H4 Benzyne 1A1C2v
1874 C6H5 phenyl 2A1C2v
1875 C6H5- phenyl anion 1A1C2v
1876 C6H6 Prismane   
1877 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1878 C6H6 Benzene 1A1gD6h
1879 C6H6 Benzvalene 1A1C2v
1880 C6H6 Dewar Benzene   
1881 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1882 C6H6 Trimethylenecycopropane 1A'D3h
1883 C6H7+ benzene, protonated 1A1C2v
1884 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1885 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1886 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1887 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1888 C6H8 1,4-Cyclohexadiene 1AgC2v
1889 C6H8 3-Methylenecyclopentene 1AC1
1890 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1891 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1892 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1893 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1894 C6H10 1,4-Hexadiene, (E)- 1AC1
1895 C6H10 1,4-Hexadiene, (Z)- 1AC1
1896 C6H10 1,5-Hexadiene 1AgC2
1897 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1898 C6H10 1-Hexyne 1A'Cs
1899 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1900 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1901 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1902 C6H10 2-Hexyne 1A'C1
1903 C6H10 3-Hexyne 1A1C2v
1904 C6H10 cyclohexene 1AC2
1905 C6H10 Cyclopentene, 1-methyl- 1AC1
1906 C6H10 Cyclopentene, 3-methyl- 1AC1
1907 C6H10 Cyclopentene, 4-methyl- 1AC1
1908 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1909 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1910 C6H12 (E)-2-Hexene 1AC1
1911 C6H12 (E)-3-methylpent-2-ene 1AC1
1912 C6H12 (Z)-3-methylpent-2-ene 1AC1
1913 C6H12 (Z)-hex-2-ene 1AC1
1914 C6H12 (Z)-hex-3-ene 1AC2
1915 C6H12 2,3-dimethylbut-1-ene 1A'C2
1916 C6H12 Cyclohexane 1A1gChair
1917 C6H12 Cyclohexane 1Atwist boat
1918 C6H12 Cyclopentane, methyl- 1AC1
1919 C6H12 Ethylcyclobutane 1AC1
1920 C6H12 hex-1-ene 1A'Cs
1921 C6H14 Butane, 2,2-dimethyl- 1A'C1
1922 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1923 C6H14 Hexane 1AgC2h
1924 C6H14 Pentane, 2-methyl- 1AC1
1925 C6H14 Pentane, 3-methyl- 1A'Cs
1926 C4N2 2-Butynedinitrile 1ΣgD∞h
1927 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1928 C4H2N2 Fumaronitrile 1AgC2h
1929 C2H2N4 sym-tetrazine 1AgD2h
1930 C3H3N3 1,3,5-Triazine 1A1'D3h
1931 CH3N5 5-Aminotetrazole 1AC1
1932 C4H4N2 1,3-Diazine 1A1C2v
1933 C4H4N2 Pyrazine 1AgD2h
1934 C4H4N2 Pyridazine 1A1C2v
1935 C4H4N2 Succinonitrile 1AgC2h
1936 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1937 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1938 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1939 C5H5N Pyridine 1A1C2v
1940 B3N3H6 borazine 1A1'D3h
1941 C6H6 Fulvene 1A1C2v
1942 C5H6N+ Pyridinium 1A1C2v
1943 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1944 C5H7N (E)-2-Pentenenitrile 1A'Cs
1945 C5H7N (E)-3-Pentenenitrile 1AC1
1946 C5H7N (Z)-2-Pentenenitrile 1AC1
1947 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1948 C5H7N Cyclobutanecarbonitrile 1A'Cs
1949 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1950 C5H9N Butanenitrile, 2-methyl- 1AC1
1951 C5H9N Pentanenitrile 1A'Cs
1952 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1953 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1954 C5H11N Cyclopentanamine 1A'Cs
1955 C5H11N Piperidine 1A'NH equatorial
1956 C5H11N Piperidine 1A'NH axial
1957 C4H12N2 1,2-Butanediamine 1AC1
1958 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1959 Na2CO3 Sodium Carbonate 1A1C2v
1960 C2O4-- oxalate anion 1AgD2h
1961 C2O4-- oxalate anion 1A1D2d
1962 MgSO4 Magnesium Sulfate 1A1C2v
1963 N2O4 Dinitrogen tetroxide 1AgD2d
1964 C3H2O3 vinylene carbonate   
1965 C2H2O4 Oxalic Acid 1AgC2h
1966 C2H3NO3 Oxamic acid 1A'H out
1967 C2H3NO3 Oxamic acid 1A'H in
1968 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1969 C2H4N2O2 Oxalamide 1AgC2h
1970 C2H4N2S2 Ethanedithioamide 1AGC2h
1971 C2H4CO3 Ethylene carbonate 1A1C2v
1972 C2H4CO3 Ethylene carbonate 1AC2
1973 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1974 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1975 C2H4O4 Formic acid dimer 1AGC2h
1976 C4H5NO 3-Methylisoxazole 1AC1
1977 C4H5NO Isoxazole, 5-methyl- 1AC1
1978 C4H5NS 4-Methylthiazole 1AC1
1979 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1980 C5H6O 2H-Pyran   
1981 C5H6O 2-methylfuran 1A'Cs
1982 C5H6O 3-Methylfuran 1A'Cs
1983 C5H6O Pentadienal   
1984 C5H6S Thiophene, 2-methyl- 1A'Cs
1985 C5H6S Thiophene, 3-methyl- 1A'Cs
1986 C4H6O2 γ–Butyrolactone 1AC1
1987 C4H6O2 2,3-Butanedione 1AgC2h
1988 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1989 C4H6O2 Crotonic Acid 1A'Cs
1990 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1991 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1992 C4H6OS Vinyl sulfoxide 1A'Cs
1993 CH6N4S Carbonothioic dihydrazide 1AC2
1994 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1995 C2H6N2O2 Dimethylnitroamine 1AC1
1996 C3H6O3 1,3,5-Trioxane 1A1C1
1997 C3H6S3 1,3,5-Trithiane 1A1C3v
1998 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1999 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2000 C4H7NO 2-Pyrrolidinone 1AC1
2001 C4H7NO Ethoxyacetonitrile 1A'Cs
2002 C4H7NO Methacrylamide 1AC1
2003 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2004 C3H7ONO Propyl nitrite 1A'Cs
2005 C3H7ONO Propyl nitrite 1AC1
2006 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2007 CH3CH(NH2)COOH Alanine 1AC1
2008 CH3NHCH2COOH Sarcosine 1AC1
2009 NH2CH2CH2COOH β–alanine 1AC1
2010 NH2COOC2H5 Urethane 1AC1
2011 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2012 C5H8O Cyclopentanone 1AC2
2013 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2014 C5H8O Methyl cyclopropyl ketone 1A'Cs
2015 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2016 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2017 NH2CONHC2H5 Urea, ethyl- 1AC1
2018 C4H8O2 1,3-Dioxane 1A'Cs
2019 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2020 C4H8O2 1,4-Dioxane 1AgC2h
2021 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2022 C4H8O2 Ethyl acetate 1A'Cs
2023 C4H8OS s-Ethyl thioacetate 1AC1
2024 C3H8O3 1,2,3-Propanetriol 1AC1
2025 C3H8O2S (Methylsulfonyl)ethane 1AC1
2026 C4H9NO Butanamide 1AC1
2027 C4H9NO Propanamide, 2-methyl- 1AC1
2028 C5H10O 2-Butanone, 3-methyl- 1AC1
2029 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2030 C5H10O 2-methylbutyraldehyde 1AC1
2031 C5H10O 3-Pentanone 1A1C2v
2032 C5H10O Cyclopentanol 1AC1
2033 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2034 C5H10O Pentanal 1A'C1
2035 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2036 C5H10S 3-Ethylthio-1-propene 1A'C1
2037 C5H10S Cyclopentanethiol 1AC1
2038 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2039 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2040 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2041 C4H10O2 1,3-Butanediol 1AC1
2042 C4H10O2 1,4-Butanediol 1AgC2h
2043 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2044 C4H10OS Diethyl sulfoxide 1AC1
2045 C4H10S2 1,4-Butanedithiol 1AgC2h
2046 C4H11NO Diethylhydroxylamine 1A'Cs
2047 C5H12O 1-Butanol, 2-methyl- 1AC1
2048 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2049 C5H12O 1-Pentanol 1A'Cs
2050 C5H12O 2-Butanol, 3-methyl- 1AC1
2051 C5H12O 2-Pentanol 1AC1
2052 C5H12O 3-Pentanol 1AC1
2053 C5H12O Butane, 1-methoxy- 1A'Cs
2054 C5H12O Propane, 1-ethoxy- 1A'Cs
2055 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2056 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2057 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2058 C5H12S 1-Pentanethiol 1A'C1
2059 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2060 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2061 C5H12S Butane, 1-(methylthio)- 1A'Cs
2062 C5H12S Ethyl propyl sulfide 1A'Cs
2063 C5H12S Propane, 2-(ethylthio)- 1A'C1
2064 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2065 C4F2 difluorobutadiyne   
2066 ClCOClCO Oxalyl chloride 1AGC2h
2067 CF3CN Acetonitrile, trifluoro- 1A1C3v
2068 B2F4 Diboron tetrafluoride 1AGD2h
2069 B2Cl4 Diboron tetrachloride 1A1D2
2070 C2F4 Tetrafluoroethylene 1AgD2h
2071 C2ClF3 Ethene, chlorotrifluoro-   
2072 CF2CCl2 difluorodichloroethylene 1A1C2v
2073 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2074 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2075 C2Cl4 Tetrachloroethylene 1AgD2h
2076 C2Br4 tetrabromoethene   
2077 CF3OF Trifluoromethylhypofluorite 1A'Cs
2078 SiF5- silicon pentafluoride anion   
2079 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2080 PF5 Phosphorus pentafluoride 1A1'D3h
2081 AsF5 Arsenic pentafluoride 1A1'D3h
2082 PCl5 Phosphorus pentachloride 1A1'C4v
2083 SF5 Sulfur pentafluoride 2A1C4v
2084 SF5+ pentafluoro sulfur cation 1A1'D3h
2085 BrF5 bromine pentafluoride 1A1C4v
2086 ClF5 chlorinepentafluoride 1A1C4v
2087 IF5 pentafluoroiodine   
2088 CF3CHO trifluoroacetaldehyde 1A'Cs
2089 CCl3CHO trichloroacetaldehyde 1A'Cs
2090 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2091 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2092 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2093 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2094 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2095 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2096 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2097 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2098 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2099 CF3COOH trifluoroacetic acid 1A'Cs
2100 C4H3ClO Furan, 2-chloro 1A'Cs
2101 C4H3ClO Furan,3-chloro 1A'Cs
2102 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2103 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2104 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2105 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2106 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2107 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2108 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2109 C5H11Cl Pentane, 1-chloro- 1A'Cs
2110 C4H8O2 Butanoic acid 1AC1
2111 C6H5CH2 benzyl radical 2B1Cs
2112 C7H7 cycloheptatrienyl radical 2A2C2v
2113 C7H7+ cycloheptatrienyl cation 1A1'D7h
2114 C6H5CH3 toluene 1A'Cs
2115 C7H8 Norbornadiene 1A1C2v
2116 C7H12 Norbornane 1A1C2v
2117 C7H14 cycloheptane 1AC2
2118 C7H16 2-methylhexane 1AC1
2119 C7H16 heptane 1A1C2v
2120 CH(CN)3 tricyanomethane   
2121 HN=C=C(CN)2 Dicyanoketenimine   
2122 C6H13N 2-Methylpiperidine 1AC1
2123 C6H13N cyclohexanamine 1AC1
2124 C6H15N triethylamine 1AC3
2125 N2O5 Dinitrogen pentoxide  C2
2126 C4H2O3 Maleic Anhydride 1A1C2v
2127 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2128 C5H4O2 furfural 1A'OCCO cis
2129 C5H4O2 furfural 1A'OCCO trans
2130 C6H5OH phenol 1A'Cs
2131 C6H6O 2,5-Cyclohexadienone 1A1C2v
2132 HO2CCHNH2CH2OH Serine 1AC1
2133 C5H8O2 Acetylacetone 1AC2
2134 C7H10 Norbornene   
2135 C6H10O cyclohexanone 1A'Cs
2136 C6H12O Oxepane   
2137 C3H7OC3H7 di-n-propyl ether 1A1C2v
2138 C3H7OC3H7 di-n-propyl ether 1AC2
2139 F2CCCF2 tetrafluoroallene   
2140 CF3COO- trifluoro acetate anion 1A'Cs
2141 CF3COF trifluoroacetyl fluoride 1A'Cs
2142 PF6 Hexafluorophosphate neutral 2B2C2v
2143 PF6- Hexafluorophosphate ion 1A1GOh
2144 SF6 Sulfur Hexafluoride 1A1GOh
2145 SeF6 Selenium hexafluoride 1A1GOh
2146 SF5Cl sulfur chloropentafluoride 1A1C4v
2147 CF3CHF2 pentafluoroethane 1A'Cs
2148 C6H5F Fluorobenzene 1A1C2v
2149 C6H5Cl chlorobenzene 1A1C2v
2150 C6H5Br bromobenzene 1A1C2v
2151 C8H6 Calicene 1A1C2v
2152 C6H5CCH phenylacetylene 1A1C2v
2153 C8H6 benzocyclobutadiene 1A1C2v
2154 C8H6 Pentalene 1AgC2h
2155 C6H5CHCH2 Styrene 1A'Cs
2156 C8H8 cubane 1A1GOh
2157 C8H8 cyclooctatetraene 1A1D2d
2158 C6H5CH2CH3 Ethylbenzene 1A'Cs
2159 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2160 C8H14 Bicyclo[2.2.2]octane 1A1D3
2161 C8H16 cyclooctane 1A1D4d
2162 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2163 C6H5CN phenyl cyanide 1A1C2v
2164 C6H12N2 Triethylenediamine 1A1'D3h
2165 C6H12N2 Triethylenediamine 1A1D3
2166 S4N4 Tetrasulfur tetranitride   
2167 S8 Octasulfur 1A1D4d
2168 C6H4O2 parabenzoquinone 1AgD2h
2169 C6H5CHO benzaldehyde 1A'Cs
2170 C6H5OCH3 Anisole 1A'Cs
2171 C5H9NO2 Proline 1AC1
2172 C6H12O2 Methyl pivalate 1AC1
2173 C6H12O2 Hexanoic acid 1A1Cs
2174 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2175 C4F4 tetrafluorcyclobutadiene 1AGC2h
2176 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2177 CF3CF2Cl pentafluorochloroethane 1A'Cs
2178 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2179 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2180 C2F6 hexafluoroethane 1A1gD3d
2181 C2Cl6 hexachloroethane 1A1gD3d
2182 C6H4F2 orthodifluorobenzene 1A1C2v
2183 C6H4F2 1,4-difluorobenzene 1AgD2h
2184 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2185 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2186 C6H4Cl2 1,4-dichlorobenzene   
2187 C6H5NO nitrosobenzene 1A'Cs
2188 C9H8 Indene 1A'Cs
2189 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2190 C9H12 n-propyl benzene 1A'Cs
2191 C9H20 Nonane 1A1C2v
2192 C(CN)4 tetracyanomethane 1A1Td
2193 C5H4N4 purine 1ACs
2194 C8H7N Indole 1A'Cs
2195 C3H3N3O3 cyanuric acid 1A1'D3h
2196 C6H5COOH benzoic acid 1A'Cs
2197 CH3COC6H5 acetophenone 1AC1
2198 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2199 C3F6 hexafluoropropene   
2200 C6H3F3 Benzene trifluoride 123 1A1C2v
2201 C8H18O 1-Octanol   
2202 C10H8 Azulene 1A1C2v
2203 C10H8 naphthalene 1AgD2h
2204 C10H10 bullvalene   
2205 C10H16 adamantane 1A1Td
2206 C6N4 Tetracyanoethylene 1AGD2h
2207 C10H22 Decane 1AGC2h
2208 C4F6 perfluorobutadiene 1AgC2h
2209 C4F6 perfluorobutadiene 1AC2
2210 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2211 C3F8 perfluoropropane 1A1C2v
2212 B12H12-- Dodecahydrododecaborate(2-)   
2213 C12H8 biphenylene 1AgD2h
2214 C12H10 biphenyl 1AD2
2215 C12H10 Heptalene 1AC2
2216 C6H12O6 Inositol 1A1GD3d
2217 C6F6 hexafluorobenzene 1A1GD6h
2218 S2F10 disulphur decafluoride   
2219 C13H10 Fluorene   
2220 C14H10 Anthracene 1AgD2h
2221 C14H14 Bibenzyl 1AC2
2222 C12H10N2 azobenzene 1AGC2h
2223 C6H5COC6H5 benzophenone 1AC2
2224 C16H10 Pyrene 1AgD2h
2225 C19H16 Triphenylmethane 1AC3
2226 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 HeH Helium hydride heh  
4 Zn- Zinc atom anion zn-  
5 Zn+ Zinc atom cation zn+  
6 Ti- Titanium atom anion ti-  
7 Ti+ Titanium atom cation ti+  
8 Cr Chromium atom cr  
9 Mn Manganese atom mn  
10 I- Iodine atom anion iodine-  
11 I+ Iodine atom cation iodine+  
12 HI+ Hydrogen iodide cation hi+  
13 H2I+ Iodonium h2i+  
14 Fe Iron atom fe  
15 Co Cobalt atom cobalt  
16 Ni Nickel atom ni  
17 Cu2 Copper diatomic cu2  
18 TiN Titanium mononitride tin  
19 SbN Antimony nitride sbn  
20 CuO Copper Monoxide cuo  
21 SiO- silicon monoxide anion sio-  
22 CSe- Carbon monoselenide anion cse-  
23 CSe+ Carbon monoselenide cation cse+  
24 H2ONH3 Water Ammonia Dimer h2onh3  
25 KI Potassium Iodide ki  
26 CaF Calcium monofluoride caf  
27 ZnF- Zinc monofluoride anion znf-  
28 ZnF+ Zinc monofluoride cation znf+  
29 SbF Antimony monofluoride sbf  
30 SbCl Antimony monochloride sbcl  
31 IO Iodine monoxide io  
32 FHF Hydrogen difluoride fhf  
33 CuCN Copper cyanide cucn  
34 HCNN diazomethyl radical hcnn  
35 NH2BHNH2 diaminoborane nh2bhnh2  
36 NH2CH2NH3+ diaminoethane, protonated pdam  
37 CS2H+ Carbon disulfide, protonated cs2h+  
38 HNNO nitrosoazane hnno  
39 CH3CO- Acetyl anion ch3co-  
40 NH3CHO+ Formamide, N-Protonated nh3cho+  
41 H2OH2CO water formaldehyde dimer h2oh2co  
42 CH3OHH2O methanol water dimer ch3ohh2o  
43 H2OCH3OH water methanol dimer h2och3oh  
44 ZnCl2 Zinc dichloride zncl2  
45 ClOO+ chloroperoxy cation cloo+  
46 CH2CHF+ fluoroethene cation ch2chf+  
47 CH3SiFH2 fluoromethylsilane ch3sifh2  
48 C2H5I Ethyl iodide c2h5i  
49 B(CH3)3 trimethylborane bme3  
50 SiH(CH3)3 trimethylsilane trimsi  
51 C3H7N Azetidine azet  
52 Li2O2 dilithium dioxide li2o2  
53 C2H2CO cyclopropenone c2h2co  
54 HCCCHO 2-propynal hcccho  
55 C2H2O2+ Ethanedial cation c2h2o2+  
56 H2CS3 thiocarbonic acid h2cs3  
57 C2H3NO Nitrosoethylene c2h3no  
58 C3H4O 2-Propyn-1-ol c107197  
59 C3H4O Methylketene c6004440  
60 NH2CONH2+ Urea cation urea+  
61 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
62 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
63 HCOOHH2O Formic acid water dimer hcoohh2o  
64 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
65 CH3COHCH3+ acetone, protonated acetoneh+  
66 H2OCH3OCH3 water dimethylether dimer h2och3och3  
67 Na2F2 Sodium Fluoride Dimer na2f2  
68 AlBr3 Aluminum Bromide albr3  
69 ClO3 Chlorine trioxide clo3  
70 BrO3- Bromate anion bro3-  
71 AsBr3 Arsenic tribromide asbr3  
72 CHCl2I dichloroiodomethane chcl2i  
73 CHI3 Iodoform chi3  
74 C2H2Br2 1,1-dibromoethene c2h2br2  
75 CH2FCHO Fluoroacetaldehyde ch2fcho  
76 CH2CFCH3 2-fluoropropene 2fpro  
77 C3H9O+ trimethyl oxonium cation c3h9o+  
78 C5H7 1,3-pentadienyl radical pdyl  
79 CH3CCCH2CH3 2-Pentyne 2pentyne  
80 C2H3N3 1H-1,2,4-Triazole c288880  
81 C4H5N 2H-pyrrole pyrrole2  
82 C4H5N 3H-pyrrole pyrrole3  
83 CH2CHCH2CN Allylcyanide ch2chch2cn  
84 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
85 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
86 CH3C(O)OO acetyl peroxy radical ch3coo2  
87 C4H4O+ Furan cation furan+  
88 C4H8O Furan, tetrahydro- thf  
89 C4H10O+ 1-Butanol cation butanol1+  
90 CCl4+ Carbon tetrachloride cation ccl4+  
91 CF3I trifluoroiodomethane cf3i  
92 CBr3I tribromoiododmethane cbr3i  
93 GeBr4 Germanium tetrabromide gebr4  
94 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
95 CHClCCHCl 1,3-dichloroallene chclcchcl  
96 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
97 NH3BCl3 Amminetrichloroboron nh3bcl3  
98 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
99 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
100 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
101 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
102 C4H9F 1-fluorobutane butaf1  
103 CH3CHFCH2CH3 2-fluorobutane butaf2  
104 C6H6 3,4-Dimethylenecyclobutene cb34m  
105 C6H6+ Benzene cation c6h6+  
106 C6H8 1,3-Cyclohexadiene cyhexadiene13  
107 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
108 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
109 C6H12 (E)-hex-3-ene e3hexene  
110 C6H12 2,3-dimethyl-but-2-ene tmeet  
111 C6H12 3-methylenepentane c760214  
112 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
113 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
114 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
115 C5H5N E-2,4-pentadienenitrile bdcn  
116 Li2CO3 Lithium Carbonate li2co3  
117 C4H4O2 2(5H)-Furanone furanone  
118 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
119 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
120 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
121 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
122 HCONH2CN2H4 formamide aminomethanimine dimer d13  
123 C5H10O 2-Pentanone mpk  
124 C5H12S 2-Butanethiol, 2-methyl- c1679090  
125 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
126 C2F4+ Tetrafluoroethylene cation c2f4+  
127 C2FCl3 fluorotrichloroethene c2fcl3  
128 SbCl5 Antimony pentachloride sbcl5  
129 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
130 C7H8 cycloheptatriene cht  
131 C7H8 Quadricyclane qucy  
132 C7H16 3-methylhexane hex3m  
133 C6H7N 2-Methylpyridine mp  
134 C6H5NH2 aniline aniline  
135 C5H5NO 2(1H)-Pyridinone c72762006  
136 C5H5NO 2(3H)-Pyridinone c9000048  
137 C5H5NO 2(5H)-Pyridinone c9000037  
138 C5H5NO 2-Pyridinol c109104  
139 C5H5NO 3(2H)-Pyridinone c9000004  
140 C5H5NO 3(4H)-Pyridinone c9000026  
141 C5H5NO 3(6H)-Pyridinone c9000015  
142 C5H5NO 3-Pyridinol c109002  
143 C5H5NO 4(1H)-Pryidinone c9000060  
144 C5H5NO 4(3H)-Pryidinone c9000059  
145 C5H5NO 4-Pyridinol c626642  
146 C6H6O 2,4-Cyclohexadienone c24599573  
147 C6H5SH Benzenethiol phsh  
148 C4H8O2S Sulfolane sulfolane  
149 CH(C2H3)3 trivinyl methane tvm  
150 C6H12O hexanal c6h12o  
151 CF3COCl trifluoroacetyl chloride cf3cocl  
152 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
153 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
154 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
155 CCl3CHCl2 pentachloroethane ccl3chcl2  
156 CH3C6H4CH3 meta-xylene mxylene  
157 CH3C6H4CH3 paraxylene pxylene  
158 C8H18 Octane c8h18  
159 C4O4-- squarate dianion c4o4--  
160 C4H4N2O2 Uracil uracil  
161 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
162 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
163 IF7 Iodine heptafluoride if7  
164 C6H4F2 metadifluorobenzene mdfb  
165 Fe(CO)5 Iron pentacarbonyl ipc  
166 Fe(C5H5)2 ferrocene fecp2  
167 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
168 C12H8 Acenaphthylene acenaph  
169 C14H10 Phenanthrene phenanthrene  
170 C18H12 Tetracene tetracene  
171 C24H12 Coronene coronene