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 HF /6-311G*

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 1ΣgD∞h
66 B Boron atom 2PKh
67 B Boron atom 4PKh
68 B- Boron atom anion 3PKh
69 B+ Boron atom cation 1SKh
70 Al Aluminum atom 2PKh
71 Al- Aluminum atom anion 3PKh
72 Al+ Aluminum atom cation 1SKh
73 Sc Scandium atom 2DKh
74 Sc+ Scandium cation 3DKh
75 Ga Gallium atom 2P 
76 Ga- Gallium atom anion 3POh
77 Ga+ Gallium atom cation 1S 
78 BH Boron monohydride 1ΣC∞v
79 BH Boron monohydride 3ΠC∞v
80 BH- boron monohydride anion 2ΠC∞v
81 BH- boron monohydride anion 4ΣC∞v
82 BH+ boron monohydride cation 2ΣC∞v
83 AlH aluminum monohydride 1ΣC∞v
84 AlH- aluminum monohydride anion 2ΠC∞v
85 AlH+ aluminum monohydride cation 2ΣC∞v
86 ScH Scandium monohydride 1ΣC∞v
87 ScH+ Scandium monohydride cation 2ΣC∞v
88 GaH Gallium monohydride 1ΣC∞v
89 GaH+ Gallium monohydride cation 2ΣC∞v
90 BH2 boron dihydride 2A1C2v
91 BH2- boron dihydride anion 3B1C2v
92 BH2- boron dihydride anion 1A1C2v
93 BH2+ Boron dihydride cation 1ΣgD∞h
94 AlH2 aluminum dihydride 2A1C2v
95 AlH2- aluminum dihydride anion 1A1C2v
96 AlH2+ aluminum dihydride cation 1ΣgD∞h
97 BH3 boron trihydride 1A1'D3h
98 BH3- boron trihydride anion 2A2"D3h
99 BH3+ boron trihydride cation 2E'D3h
100 BH3+ boron trihydride cation 2B2C2v
101 BH3+ boron trihydride cation  C2v
102 AlH3 aluminum trihydride 1A1'D3h
103 AlH3- aluminum trihydride anion 2A2"D3h
104 AlH3- aluminum trihydride anion  C3v
105 AlH3+ aluminum trihydride cation 2ED3h
106 AlH3+ aluminum trihydride cation 2A1C2v
107 ScH3 Scandium trihydride 1A1'D3h
108 ScH3 Scandium trihydride 1A1C3v
109 GaH3 Gallium trihydride 1A1'D3h
110 BH4 borohydride 2B2C2v
111 BH4- borohydride anion 1A1Td
112 AlH4- Aluminum tetrahydride anion 1A1Td
113 C Carbon atom 3P0Kh
114 C Carbon atom 3P1Kh
115 C- Carbon atom anion 4SKh
116 C- Carbon atom anion 2DKh
117 C+ Carbon atom cation 2PKh
118 Si Silicon atom 3PKh
119 Si Silicon atom 1SKh
120 Si- Silicon atom anion 4SKh
121 Si+ Silicon atom cation 2PKh
122 Ti Titanium atom 3FKh
123 Ge Germanium atom 3PKh
124 Ge- Germanium anion 4SKh
125 Ge+ Germanium cation 2PKh
126 CH Methylidyne 2Π1/2C∞v
127 CH Methylidyne 4Σ-C∞v
128 CH- methylidyne anion 3ΣC∞v
129 CH+ Methylidyne cation 1ΣC∞v
130 SiH Silylidyne 2ΠC∞v
131 SiH- silicon monohydride anion 3ΣC∞v
132 SiH+ silicon monohydride cation 1ΣC∞v
133 GeH germylidene 2ΠC∞v
134 GeH+ Germaniun monohyrdide cation 1ΣC∞v
135 CH2 Methylene 3B1C2v
136 CH2 Methylene 3ΣGD∞h
137 CH2 Methylene 1A1C2v
138 CH2- methylene anion 2B1C2v
139 CH2+ methylene cation 2A1C2v
140 CH2+ methylene cation 2ΠD∞h
141 SiH2 silicon dihydride 1A1C2v
142 SiH2 silicon dihydride 3B1C2v
143 SiH2- silicon dihydride anion 2B1C2v
144 SiH2+ silicon dihydride cation 2A1C2v
145 GeH2 germylene 1A1C2v
146 GeH2- germylene anion 2B1C2v
147 CH3 Methyl radical 2A1D3h
148 CH3- methyl anion 1A1C3v
149 CH3+ methyl cation 1A1'D3h
150 SiH3 Silyl radical 2A1C3v
151 SiH3- Silyl anion 1A1C3v
152 SiH3+ Silyl cation 1A1'D3h
153 GeH3 Germyl radical 2A1C3v
154 GeH3+ germyl cation 1A1'D3h
155 CD4 methane-d4 1A1Td
156 CH2D2 methane-d2 1A1C2v
157 CH3D methane-d 1A1C3v
158 CH4 Methane 1A1Td
159 CH4- Methane anion 2A1Td
160 CH4- Methane anion 2A1C3v
161 CH4+ Methane cation 2B1C2v
162 CH4+ Methane cation 2T2Td
163 CH4+ Methane cation 2B2D2d
164 CHD3 methane-d3 1A1C3v
165 SiH2D2 silane-d2   
166 SiH4 Silane 1A1Td
167 GeH4 Germane 1A1Td
168 SiH5+ Silane, protonated   
169 N Nitrogen atom 4SKh
170 N- Nitrogen atom anion 3SKh
171 N+ Nitrogen atom cation 3PKh
172 P Phosphorus atom 4SKh
173 P- Phosphorus atom anion 3PKh
174 P+ Phosphorus atom cation 3PKh
175 V Vanadium atom 4FKh
176 V+ Vanadium atom cation 5DKh
177 As Arsenic atomic 4SKh
178 As- Arsenic anion 3PKh
179 As+ Arsenic cation 3PKh
180 NH Imidogen 3Σ-C∞v
181 NH Imidogen 1Σ+C∞v
182 NH- Imidogen anion 2ΠC∞v
183 NH+ imidogen cation 2ΠC∞v
184 PH phosphorus monohydride 3Σ-C∞v
185 PH phosphorus monohydride 1ΔC∞v
186 PH- phosphorus monohydride anion 2ΠC∞v
187 PH+ phosphorus monohydride cation 2ΠC∞v
188 AsH Arsenic monohydride 3ΣC∞v
189 AsH Arsenic monohydride 1ΣC∞v
190 AsH+ Arsenic monohydride cation 2ΠC∞v
191 ND2 Amidogen-d2 2B1C2v
192 NH2 Amino radical 2B1C2v
193 NH2- amino anion 1A1C2v
194 NH2+ Amino cation 3B1C2v
195 NH2+ Amino cation 1A1C2v
196 PH2 Phosphino radical 2B1C2v
197 PH2- Phosphino anion 1A1C2v
198 PH2+ Phosphino cation 1A1C2v
199 AsH2 Arsenic dihydride 2A1C2v
200 AsH2+ Arsenic dihydride cation 1A1C2v
201 ND3 Ammonia-d3 1A1C3v
202 NH3 Ammonia 1A1C3v
203 NH3- Ammonia anion 2A1C3v
204 NH3+ ammonia cation 2A2"D3h
205 PH3 Phosphine 1A1C3v
206 PH3+ Phosphine cation 2A1C3v
207 AsH3 Arsine 1A1C3v
208 AsH3+ Arsine cation 2A1C3v
209 AsH4+ Arsonium   
210 NH4 Ammonium radical   
211 NH4+ ammonium cation 1A1Td
212 PH4 Phosphoranyl radical   
213 PH4+ phosphonium cation   
214 O Oxygen atom 3SKh
215 O- Oxygen atom anion 2PKh
216 O+ Oxygen atom cation 4SKh
217 S Sulfur atom 3PKh
218 S Sulfur atom   
219 S- Sulfur atom anion 2PKh
220 S+ Sulfur atom cation 4SKh
221 Se Selenium atom 3PKh
222 Se- Selenium atom anion 2PKh
223 Se+ Selenium atom cation 4SKh
224 DO Hydroxyl-d 2ΠC∞v
225 OH Hydroxyl radical 2ΠC∞v
226 OH- hydroxide anion 1ΣC∞v
227 OH+ hydoxyl cation 3ΣC∞v
228 OH+ hydoxyl cation 1ΣC∞v
229 DS Mercapto-d 2ΠC∞v
230 HS Mercapto radical 2ΠC∞v
231 HS- mercapto anion 1ΣC∞v
232 HS+ sulfur monohydride cation 3ΣC∞v
233 CrH Chromium hydride 6ΣC∞v
234 CrH+ Chromium hydride cation 5ΣC∞v
235 HSe Selenium monohydride 2ΠC∞v
236 HSe- selenium monohydride anion 1ΣC∞v
237 HSe+ selenium monohydride cation 3ΣC∞v
238 HSe+ selenium monohydride cation 1ΣC∞v
239 D2O Deuterium oxide 1A1C2v
240 H2O Water 1A1C2v
241 H2O- water anion 2A1C2v
242 H2O- water anion 2A'Cs
243 H2O+ water cation 2B1C2v
244 HDO Water-d1 1A1C2v
245 D2S Hydrogen sulfide-d2 1A1C2v
246 H2S Hydrogen sulfide 1A1C2v
247 H2S- Hydrogen sulfide anion 2A'Cs
248 H2S+ Hydrogen sulfide cation 2B1C2v
249 H2Se Hydrogen selenide 1A1C2v
250 H2Se+ Hydrogen selenide cation 2B1C2v
251 H3O+ hydronium cation 1A1C3v
252 H3S+ Sulfonium cation 1A1C3v
253 H3Se+ Hydrogen Selenide, protonated 1A1C3v
254 F Fluorine atom 2PKh
255 F- Fluorine atom anion 1SKh
256 F+ Fluorine atom cation 3SKh
257 F+ Fluorine atom cation 1DKh
258 Cl Chlorine atom 2PKh
259 Cl- Chlorine atom anion 1SKh
260 Cl+ Chlorine atom cation 3PKh
261 Cl+ Chlorine atom cation 1DKh
262 Br Bromine atom 2PKh
263 Br- Bromine atom anion 1SKh
264 Br+ Bromine atom cation 3PKh
265 I Iodine atom 2PKh
266 DF Hydrofluoric acid-d 1ΣC∞v
267 HF Hydrogen fluoride 1ΣC∞v
268 HF- hydrogen fluoride anion 2ΣC∞v
269 HF+ hydrogen fluoride cation 2ΠC∞v
270 DCl Hydrochloric acid-d 1ΣC∞v
271 HCl Hydrogen chloride 1ΣC∞v
272 HCl- hydrogen chloride anion 2ΣC∞v
273 HCl+ hydrogen chloride cation 2ΠC∞v
274 HBr hydrogen bromide 1ΣC∞v
275 HBr- hydrogen bromide anion 2ΣC∞v
276 HBr+ hydrogen bromide cation 2ΠC∞v
277 HI Hydrogen iodide 1ΣC∞v
278 HI+ Hydrogen iodide cation   
279 H2F+ dihydrogen fluoride cation 1A1C2v
280 H2Cl+ dihydrogen monochloride cation 1A1C2v
281 H2Br+ protonated hydrogen bromide 2A1C2v
282 H2I+ Iodonium   
283 Ne Neon atom 1SKh
284 Ne Neon atom   
285 Ne- Neon atom anion 2SKh
286 Ne+ Neon atom cation 2PKh
287 Ar Argon atom 1SKh
288 Ar- Argon atom anion 2SKh
289 Ar+ Argon atom cation 2PKh
290 Kr Krypton atom 1SKh
291 Kr+ Krypton cation 2PKh
292 HeLi+ Helium Lithium cation   
293 NeH neon hydrogen 2ΣC∞v
294 NeH+ neon hydrogen cation 1ΣC∞v
295 ArH+ Argon hydride cation 1ΣC∞v
296 KrH+ Protonated Krypton 1ΣC∞v
297 H2Ar H2 Ar dimer 1ΣC∞v
298 Li2 Lithium diatomic 1ΣgD∞v
299 Li2- lithium diatomic anion 2ΣuD∞h
300 Li2+ lithium diatomic cation 2ΣgD∞h
301 NaLi lithium sodium 1ΣC∞v
302 NaLi- lithium sodium anion 2ΣC∞v
303 NaLi+ lithium sodium cation 2ΣC∞v
304 LiK Lithium Potassium 1ΣC∞v
305 Na2 Sodium diatomic 1ΣgD∞h
306 Na2- sodium diatomic anion 2ΣuD∞h
307 Na2+ sodium diatomic cation 2ΣgD∞h
308 NaK Sodium Potassium 1ΣC∞v
309 NaK+ Sodium Potassium diatomic cation 1
310 K2 Potassium diatomic 1ΣgD∞h
311 Cu2 Copper diatomic 1ΣgD∞h
312 LiBe Lithium Beryllium 2ΣC∞v
313 LiMg Lithium magnesium 2ΣC∞v
314 NaBe Sodium Beryllium 2ΣC∞v
315 NaMg Sodium Magnesium 2ΣC∞v
316 Be2 Beryllium diatomic 1ΣgD∞h
317 Be2 Beryllium diatomic 3ΠgD∞h
318 Be2- Beryllium diatomic anion 2ΠuD∞h
319 Be2+ Beryllium diatomic cation 2ΣuD∞h
320 BeMg Beryllium Magnesium 1ΣC∞v
321 Mg2 Magnesium diatomic 1ΣgD∞h
322 Mg2- magnesium diatomic anion 2ΠUD∞h
323 Mg2+ magnesium diatomic cation 2ΣuD∞h
324 Ca2 Calcium diatomic 1ΣGD∞h
325 LiB Lithium boride 3ΠC∞v
326 LiAl Lithium Aluminum   
327 NaAl Sodium aluminum 1ΣC∞v
328 BeB Beryllium monoboride 2ΠC∞v
329 B2 Boron diatomic 3ΣgD∞h
330 B2 Boron diatomic 1ΣgD∞h
331 B2 Boron diatomic 5ΣuD∞h
332 B2- Boron diatomic anion 4ΣgD∞h
333 B2+ Boron diatomic cation 2ΠD∞h
334 BAl Boron Aluminum 3ΣC∞v
335 Al2 Aluminum diatomic 3ΣgD∞h
336 Al2 Aluminum diatomic 1ΣgD∞h
337 Al2- aluminum diatomic anion 4ΣgD∞h
338 Al2+ aluminum diatomic cation 2ΣgD∞h
339 BGa Boron Gallium 3ΣC∞v
340 AlGa Aluminum Gallium 3ΣC∞v
341 AlGa Aluminum Gallium 1ΣC∞v
342 Ga2 Gallium diatomic 3Piu 
343 HBBH Diborane(2) 3ΣGD∞h
344 LiBH4 Lithium borohydride 1A1C3v
345 B2H4 Diborane(4) D2d 1A1D2d
346 HBHHBH Diborane(4) C2V 1A1C2v
347 B2H6 Diborane 1AgD2h
348 B2H6+ Diborane cation   
349 Al2H6 dialane 1AGD2h
350 Ga2H6 digallane 1AGD2h
351 LiC Lithium Carbide 4ΣC∞v
352 BeC Beryllium Carbide 3Σ-C∞v
353 BeC Beryllium Carbide   
354 CaC Calcium monocarbide   
355 BC boron monocarbide 4Σ-C∞v
356 BC boron monocarbide 2ΠC∞v
357 BC- boron monocarbide anion 3ΠuC∞v
358 BC- boron monocarbide anion 1Σg+C∞v
359 BC+ boron monocarbide cation 3ΣC∞v
360 BC+ boron monocarbide cation 1ΣC∞v
361 AlC Aluminum carbide 4ΣC∞v
362 BSi Boron silicide 4ΣC∞v
363 BSi Boron silicide 2ΣC∞v
364 C2 Carbon diatomic 1Σg+D∞h
365 C2 Carbon diatomic 3ΠuD∞h
366 C2- carbon diatomic anion 2ΣgD∞h
367 C2+ carbon diatomic cation 4ΣgD∞h
368 C2+ carbon diatomic cation 2ΠD∞h
369 SiC silicon monocarbide 3ΣC∞v
370 SiC silicon monocarbide 1ΣC∞v
371 SiC- silicon monocarbide anion 2ΣgC∞v
372 SiC+ silicon monocarbide cation 2ΠC∞v
373 Si2 Silicon diatomic 3ΣgD∞h
374 Si2 Silicon diatomic 1ΣgD∞h
375 Si2- silcon diatomic anion 2ΣgD∞h
376 Si2+ silcon diatomic cation 2ΠD∞h
377 GeC Germanium monocarbide 1ΣC∞v
378 GeC Germanium monocarbide   
379 SiGe Silicon Germanium   
380 Ge2 Germanium diatomic 3ΣgD∞h
381 C2H Ethynyl radical 2ΣC∞v
382 C2H- Ethynyl anion 1ΣC∞v
383 C2H+ Ethynyl cation 3ΠC∞v
384 C2H+ Ethynyl cation 1ΣC∞v
385 ZnCH2 Zinc methylene 3B1C2v
386 ZnCH2 Zinc methylene 1A1C2v
387 ZnCH2 Zinc methylene 1A'Cs
388 C2H2 Acetylene 1ΣgD∞h
389 C2H2+ acetylene cation 2ΠuD∞h
390 C2H2+ acetylene cation   
391 CCH2 vinylidene 1A1C2v
392 CCH2 vinylidene 3B2C2v
393 H2CC- vinylidene anion   
394 HCCH- acetylene anion   
395 HCCH- acetylene anion   
396 Si2H2 disilyne   
397 Si2H2 disilyne   
398 Si2H2 disilyne   
399 Si2H2 disilyne   
400 CH3Li methyl lithium 1A1C3v
401 CuCH3 monomethyl copper 1A1C3v
402 ZnCH3 Zinc monomethyl 2A1C3v
403 CH2BH methyleneborane 1A1C2v
404 C2H3 vinyl 2A'Cs
405 C2H3- vinyl anion 1A'Cs
406 C2H3+ vinyl cation 1A1C2V bridging H
407 C2H3+ vinyl cation 1A1C2V HCCH2
408 C2H4 Ethylene 1AgD2h
409 C2H4- Ethylene anion 2B2gD2h
410 C2H4- Ethylene anion 2AgC2h
411 C2H4+ Ethylene cation 2B3uD2h
412 C2H4+ Ethylene cation 2B3D2
413 CH3CH methylmethylene 3A"Cs
414 CH2SiH2 silaethylene 1A1C2v
415 Si2H4 Disilene   
416 Si2H4 Disilene   
417 Si2H4 Disilene   
418 CH3BH2 methylborane 1A'Cs
419 C2H5 Ethyl radical 2A'Cs
420 C2H5- Ethyl anion 1A'Cs
421 C2H5+ Ethyl cation 1A1C2v
422 C2H6 Ethane 1A1gD3d
423 C2H6 Ethane 1A1'D3h
424 C2H6+ ethane cation 2BgC2h
425 C2H6+ ethane cation 2AgCi
426 CH3SiH3 methyl silane 1A1C3
427 Si2H6 disilane 1EuD3d
428 GeH3CH3 methyl germane 1A1C3v
429 C2H7+ Ethane, protonated 1AC2
430 LiN Lithium Nitride 3ΣC∞v
431 LiN Lithium Nitride 1ΣC∞v
432 LiN+ Lithium Nitride cation 4ΣC∞v
433 LiP Lithium monophosphide   
434 LiP Lithium monophosphide   
435 BeN Beryllium mononitride 4ΣC∞v
436 BeN Beryllium mononitride 2ΠC∞v
437 BeN- Beryllium mononitride anion 1ΣC∞v
438 BeN+ Beryllium mononitride cation 3ΣC∞v
439 BeN+ Beryllium mononitride cation 1ΣC∞v
440 MgN Magnesium Nitride   
441 MgN Magnesium Nitride   
442 BN- boron nitride anion 2ΣC∞v
443 AlN- aluminum mononitride anion 2ΣC∞v
444 AlN+ aluminum mononitride cation 2ΠC∞v
445 BP Boron monophosphide 3ΠC∞v
446 BP Boron monophosphide 1ΣC∞v
447 AlP Aluminum monophosphide 3ΣC∞v
448 AlP Aluminum monophosphide 3ΠC∞v
449 AlP Aluminum monophosphide 1ΣC∞v
450 GaN Gallium mononitride 3ΠC∞v
451 GaN Gallium mononitride 1ΣC∞v
452 GaP Gallium monophosphide 3ΣC∞v
453 GaP Gallium monophosphide 1ΣC∞v
454 GaAs Gallium arsenide 3Π 
455 GaAs Gallium arsenide 1Σ 
456 BN boron nitride 3ΠC∞v
457 BN boron nitride 1ΣC∞v
458 BN+ boron nitride cation 2ΠC∞v
459 AlN Aluminum nitride 3ΠiC∞v
460 AlN Aluminum nitride 1ΣC∞v
461 CN Cyano radical 2ΣC∞v
462 CN- cyanide anion 1ΣC∞v
463 CN+ Cyano cation 1ΣC∞v
464 CP Carbon monophosphide 2ΣC∞v
465 CP- carbon monophosphide anion 1ΣC∞v
466 CP+ carbon monophosphide cation 3ΣC∞v
467 CP+ carbon monophosphide cation 1ΣC∞v
468 SiN Silicon nitride 2ΣC∞v
469 SiN- silicon mononitride anion 1ΣC∞v
470 SiN+ silicon mononitride cation 3ΠC∞v
471 SiP Silicon monophosphide 2ΠC∞v
472 SiP- Silicon monophosphide anion 1ΣC∞v
473 SiP+ Silicon monophosphide cation 3ΣC∞v
474 SiP+ Silicon monophosphide cation 1ΣC∞v
475 N2 Nitrogen diatomic 1ΣgD∞h
476 N2 Nitrogen diatomic   
477 N2- nitrogen diatomic anion 2ΠgD∞h
478 N2+ diatomic nitrogen cation 2ΣgD∞h
479 PN Phosphorus mononitride 1ΣC∞v
480 PN- phosphorus nitride anion 2ΠC∞v
481 PN+ phosphorus nitride cation 2ΠC∞v
482 P2 Phosphorus diatomic 1ΣgD∞h
483 P2- phosphorus diatomic anion 2ΠgD∞h
484 P2+ phosphorus diatomic cation 2ΠUD∞h
485 AsN Arsenic mononitride 1ΣC∞v
486 AsP Arsenic monophosphide 1ΣC∞v
487 As2 Arsenic diatomic 1ΣgD∞h
488 HNB hydrogen nitrogen boron 2ΣC∞v
489 HNC hydrogen isocyanide 1ΣC∞v
490 HCN Hydrogen cyanide 1ΣC∞v
491 HCN- Hydrogen cyanide anion 2A'Cs
492 HCN+ hydrogen cyanide cation 2ΠC∞v
493 HNC+ hydrogen isocyanide cation   
494 HCP Phosphaethyne 1ΣC∞v
495 HCP+ Phosphaethyne cation   
496 NNH Dinitrogen monohydride 2A'Cs
497 NNH+ Dinitrogen monohydride cation 1ΣC∞v
498 HPO Hydrogen phosphorus oxide 1A'Cs
499 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
500 LiNH2 lithium amide   
501 HBNH Boranimine 1ΣC∞v
502 CNH2 Aminomethylidyne radical 2B2C2v
503 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
504 H2CN Dihydrogen cyanide radical 2B2C2v
505 H2CN+ hydrocyanonium cation 1A1C2v
506 HCNH methyleneazane 2A'CS cis
507 HCNH methyleneazane 2A'CS trans
508 HCNH+ N-protonated HCN 1ΣC∞v
509 H2NN Isodiazene   
510 N2H2 (E)-diazene 1AgC2h
511 N2H2 (Z)-Diazene 1A1C2v
512 N2H2+ trans-diazene cation 2AGC2h
513 CH2NH Methanimine 1A'Cs
514 CH2NH+ Methanimine cation   
515 CHNH2 aminomethylene   
516 CHNH2+ Aminocarbene cation   
517 CH2PH Phosphaethene 1A'Cs
518 BH2NH2 Boranamine   
519 CH2NH2+ methyleneamine cation 1A1C2v
520 N2H4 Hydrazine 1AC2
521 N2H4+ hydrazine cation 2AGC2h
522 P2H4 Diphosphine 1AC2
523 CH3NH2 methyl amine 1A'Cs
524 CH3NH2+ methyl amine cation 2A'Cs
525 CH3PH2 Methyl phosphine 1A'Cs
526 SiH3NH2 Silane, amino   
527 N2H5+ protonated hydrazine 1A'Cs
528 BH3PH3 borane phosphine   
529 BH3NH3 borane ammonia 1A1C3v
530 CH3NH3 methyl ammonium radical 2A1C3v
531 CH3NH3+ protonated methylamine 1A1C3v
532 CH3PH3+ methyl phosphine, protonated 1A1C3v
533 NH3NH3 Ammonia Dimer 1AgC2h
534 NH3NH3 Ammonia Dimer 1A'Cs
535 N2H7+ ammonia ammonium dimer   
536 LiO lithium oxide 2ΣC∞v
537 LiO- lithium oxide anion 1ΣC∞v
538 LiO- lithium oxide anion 3ΣC∞v
539 LiO+ lithium oxide cation 3ΣC∞v
540 LiO+ lithium oxide cation 1ΣC∞v
541 LiS Lithium monosulfide 2ΠC∞v
542 LiS+ Lithium sulfide cation 3ΣC∞v
543 NaO sodium monoxide 2ΣC∞v
544 NaO- sodium oxide anion 1ΣC∞v
545 NaO+ sodium oxide cation 3ΣC∞v
546 KO Potassium monoxide 2ΣC∞v
547 KO+ Potassium monoxide cation 3ΣC∞v
548 NaS Sodium sulfide 2ΠC∞v
549 CuO Copper Monoxide 2ΠC∞v
550 LiSe Lithium monoselenide   
551 BeO beryllium oxide 1ΣC∞v
552 BeO- Beryllium monoxide anion 2ΣC∞v
553 BeO+ Beryllium monoxide cation 2ΠC∞v
554 BeS beryllium sulfide 1ΣC∞v
555 MgO magnesium oxide 1Σ+C∞v
556 MgO- magnesium oxide anion 2ΣC∞v
557 MgO+ magnesium oxide cation 2ΠC∞v
558 CaO Calcium monoxide 1ΣC∞v
559 MgS magnesium sulfide 1ΣC∞v
560 MgS- magnesium sulfide anion 2ΣC∞v
561 MgS+ magnesium sulfide cation 2ΠC∞v
562 CaS Calcium sulfide 1ΣC∞v
563 ZnO zinc monoxide 1ΣC∞v
564 ZnS Zinc sulfide 1Σ+C∞v
565 BeS- Beryllium monosulfide anion 2ΣC∞v
566 BeS+ Beryllium monosulfide cation 2ΠC∞v
567 BO boron monoxide 2ΣC∞v
568 BO- boron monoxide anion 1ΣC∞v
569 AlO Aluminum monoxide 2ΣC∞v
570 AlO- Aluminum monoxide anion 1ΣC∞v
571 AlO+ aluminum monoxide cation 1ΣC∞v
572 BS boron sulfide 2ΣC∞v
573 BS- boron monosulfide anion 1ΣC∞v
574 BS+ boron monosulfide cation 1ΣC∞v
575 AlS Aluminum sulfide 2ΣC∞v
576 AlS- aluminum monosulfide anion 1ΣC∞v
577 AlS+ aluminum monosulfide cation 1ΣC∞v
578 ScO Scandium monoxide 2ΣC∞v
579 GaO Gallium monoxide 2ΣC∞v
580 GaS Gallium monosulfide   
581 BO+ boron monoxide cation 1ΣC∞v
582 CO Carbon monoxide 1ΣC∞v
583 CO Carbon monoxide 3ΠC∞v
584 CO- carbon monoxide anion 2ΠC∞v
585 CO+ carbon monoxide cation 2ΣC∞v
586 CS carbon monosulfide 1ΣC∞v
587 CS- carbon monosulfide anion 2ΠC∞v
588 CS+ carbon monosulfide cation 2ΣC∞v
589 SiO Silicon monoxide 1ΣC∞v
590 SiO- silicon monoxide anion 2ΠC∞v
591 SiO+ silicon monoxide cation 2ΣC∞v
592 SiS silicon monosulfide 1ΣC∞v
593 SiS- silicon monosulfide anion 2ΠC∞v
594 SiS+ silicon monosulfide cation 2ΣC∞v
595 TiO Titanium monoxide 3ΔC∞v
596 CSe Carbon monoselenide 1ΣC∞v
597 CSe- Carbon monoselenide anion 2ΠC∞v
598 CSe+ Carbon monoselenide cation 2ΣC∞v
599 GeO Germanium monoxide 1ΣC∞v
600 GeO+ Germanium monoxide cation 2ΣC∞v
601 GeS Germanium monosulfide 1ΣC∞v
602 SiSe Silicon Monoselenide   
603 SiSe+ Silicon Monoselenide cation   
604 GeSe Germanium monoselenide   
605 NO Nitric oxide 2ΠC∞v
606 NO- nitric oxide anion 3ΣC∞v
607 NO- nitric oxide anion 1ΔC∞v
608 NO+ nitric oxide cation 1ΣC∞v
609 NS Mononitrogen monosulfide 2ΠC∞v
610 NS- nitrogen sulfide anion 3ΣC∞v
611 NS- nitrogen sulfide anion 1ΣC∞v
612 NS+ nitrogen sulfide cation 1ΣC∞v
613 PO Phosphorus monoxide 2ΠC∞v
614 PO- phosphorus monoxide anion 3ΣC∞v
615 PO+ phosphorus monoxide cation 1ΣC∞v
616 PS phosphorus sulfide 2ΣC∞v
617 PS- phosphorus monosulfide anion 3ΣC∞v
618 PS- phosphorus monosulfide anion 1ΣC∞v
619 VO Vanadium monoxide 4Σ- 
620 AsO Arsenic monoxide 2ΠC∞v
621 NSe Nitrogen monoselenide 2ΠC∞v
622 AsS Arsenic monosulfide 2ΠC∞v
623 PSe Phosphorus monoselenide 2ΠC∞v
624 AsSe Arsenic monoselenide 2ΠC∞v
625 O2 Oxygen diatomic 3ΣgD∞h
626 O2 Oxygen diatomic 1ΔgD∞h
627 O2- oxygen diatomic anion 2ΠD∞h
628 O2-- dioxygen dianion   
629 O2+ diatomic oxygen cation 2ΠgD∞h
630 SO Sulfur monoxide 3ΣC∞v
631 SO Sulfur monoxide 1ΣC∞v
632 SO- sulfur monoxide anion 2ΠC∞v
633 SO+ sulfur monoxide cation 2ΠC∞v
634 S2 Sulfur diatomic 3ΣgD∞h
635 S2 Sulfur diatomic 1ΣD∞h
636 S2- sulfur diatomic anion 2ΠD∞h
637 S2+ sulfur diatomic cation 2ΠD∞h
638 SeO Selenium monoxide 3ΣC∞v
639 SeO Selenium monoxide 1?C∞v
640 SeO- selenium monoxide anion 2ΠC∞v
641 SeO+ selenium monoxide cation 2ΠC∞v
642 SeS Selenium monosulfide 3ΣC∞v
643 SeS- selenium monosulfide anion 2ΠC∞v
644 SeS+ selenium monosulfide cation 2ΠC∞v
645 Se2 Selenium diatomic 3ΣgD∞h
646 Se2 Selenium diatomic 1Σg+D∞h
647 Se2- selenium diatomic anion 2ΠD∞h
648 Se2+ selenium diatomic cation 2ΠgD∞h
649 LiOH lithium hydroxide 1ΣC∞v
650 NaOH sodium hydroxide 1ΣC∞v
651 KOH Potassium hydroxide 1ΣC∞v
652 BeOH beryllium monohydroxide 2A'Cs
653 BeOH beryllium monohydroxide 2ΣC∞v
654 MgOH magnesium hydroxide 2A'Cs
655 CaOH Calcium monohydroxide 2Σ+C∞v
656 HBO Boron hydride oxide 1ΣC∞v
657 HBS hydrogen boron sulfide 1ΣC∞v
658 COH Hydroxymethylidyne   
659 COH+ Carbon Monoxide, protonated 1ΣC∞v
660 HCO Formyl radical 2A'Cs
661 HCO- formyl anion 1A'Cs
662 HCO+ Formyl cation 1ΣC∞v
663 HCS Thioformyl radical 2A'Cs
664 HCS- Thioformyl anion 1A'Cs
665 HCS+ Thioformyl cation 1ΣC∞v
666 HNO Nitrosyl hydride 1A'Cs
667 HNO- Nitrosyl hydride anion 2A"Cs
668 HNO+ Nitrosyl hydride cation 2A'Cs
669 NOH Hydroxyimidogen 3A"Cs
670 NOH+ O-protonated nitric oxide 2A'Cs
671 HNS Sulfur imide 1A'Cs
672 HNS- Sulfur imide anion 2ACs
673 HO2 Hydroperoxy radical 2A"Cs
674 HO2- Hydroperoxy anion 1A'Cs
675 HO2+ Hydroperoxy cation 3A"Cs
676 HO2+ Hydroperoxy cation 1A'Cs
677 HSO+ Sulfur Monoxide, S-protonated   
678 SOH Sulfur Hydroxide   
679 SOH+ Sulfur Monoxide, protonated   
680 HS2 Thiosulfeno radical 2A"Cs
681 H2CO Formaldehyde 1A1C2v
682 H2CO- formaldehyde anion 2A'Cs
683 H2CO- formaldehyde anion   
684 H2CO+ formaldehyde cation 2B2C2v
685 HOCH hydroxycarbene 1A'CS trans
686 HOCH hydroxycarbene 1A'CS cis
687 H2CS Thioformaldehyde 1A1C2v
688 H2CS- thioformaldehyde anion   
689 H2CS- thioformaldehyde anion   
690 H2CS+ thioformaldehyde cation 2B2C2v
691 H2CSe Selenoformaldehyde   
692 H2NO nitroxide 2B1C2v
693 H2NO nitroxide 2A'Cs
694 H2O2 Hydrogen peroxide 1AC2
695 H2O2 Hydrogen peroxide 1AgC2h
696 H2O2+ Hydrogen peroxide cation 2BgC2h
697 H2O2+ Hydrogen peroxide cation 2A1C2v
698 H2OO water oxide   
699 HOSH hydrogen thioperoxide   
700 H2S2 Disulfane 1AC2
701 H2S2+ hydrogen disulfide cation 2BgC2h
702 H2Se2 hydrogen diselenide   
703 CH2OH Hydroxymethyl radical 2AC1
704 CH2OH+ hydroxymethyl cation 1A'Cs
705 CH3O Methoxy radical 2A'C1
706 CH3O- methoxy anion 1A1C3v
707 CH3O+ Methoxy cation 3A1C3v
708 CH3S thiomethoxy 2A'C3v
709 H2CSH+ Thioformaldehyde, protonated 1A'Cs
710 NH2OH hydroxylamine 1A'Cs
711 NH2OH+ Hydroxylamine cation   
712 NH3O Ammonia Oxide 1A1C3v
713 H2POH Phosphinous acid 1A1'CS trans
714 H2POH Phosphinous acid 1A1'CS cis
715 H3PO Phosphine oxide 1A1C3v
716 NH2SH Thiohydroxylamine   
717 NH2SH Thiohydroxylamine   
718 NH3S sulfidoazane   
719 H3O2+ hydrogen peroxide, protonated 1A'Cs
720 CH3OH Methyl alcohol 1A'Cs
721 CH3OH- Methyl alcohol anion 2A'Cs
722 CH3OH- Methyl alcohol anion 2A'CS eclipsed
723 CH3OH+ Methyl alcohol cation 2A"Cs
724 CH3OH+ Methyl alcohol cation 2AC1
725 CH3SH Methanethiol 1A'Cs
726 CH3SH+ Methanethiol cation 2A"Cs
727 SiH3OH silanol   
728 CH3SeH Methane selenol 1A'Cs
729 NH2OH2+ protonated hydroxylamine   
730 NH3OH+ N-protonated hydroxylamine   
731 H2OH2O water dimer 1A'Cs
732 CH3OH2+ Methanol, protonated 1A'Cs
733 CH3SH2+ protonated methylsulfide 1A'Cs
734 H5O2+ Dihydroxonium ion 1AC2
735 LiF lithium fluoride 1ΣC∞v
736 LiCl lithium chloride 1ΣC∞v
737 LiCl- lithium chloride anion 2ΣC∞v
738 LiCl+ lithium chloride cation 2ΠC∞v
739 NaF sodium fluoride 1ΣC∞v
740 NaF- sodium fluoride anion 2ΣC∞v
741 NaF+ sodium fluoride cation 2ΣC∞v
742 KF Potassium Fluoride 1ΣC∞v
743 NaCl Sodium Chloride 1ΣC∞v
744 NaCl- sodium chloride anion 2ΣC∞v
745 NaCl+ sodium chloride cation 2ΠC∞v
746 KCl Potassium Chloride 1ΣC∞v
747 CuF Copper monofluoride 1ΣC∞v
748 LiBr Lithium Bromide 1ΣC∞v
749 LiBr- lithium bromide anion 2ΣC∞v
750 LiBr+ lithium bromide cation 2ΠC∞v
751 CuCl Copper monochloride 1ΣC∞v
752 NaBr Sodium Bromide 1ΣC∞v
753 NaBr- sodium bromide anion 2ΣC∞v
754 NaBr+ sodium bromide cation 2ΠC∞v
755 KBr Potassium Bromide 1ΣC∞v
756 LiI Lithium Iodide   
757 NaI Sodium Iodide   
758 LiF- lithium fluoride anion 2ΣC∞v
759 LiF+ lithium fluoride cation 2ΠC∞v
760 BeF Beryllium monofluoride 2ΣC∞v
761 BeF- Beryllium monofluoride anion 1ΣC∞v
762 BeF+ Beryllium monofluoride cation 1ΣC∞v
763 BeCl beryllium monochloride 2ΣC∞v
764 MgF Magnesium monofluoride 2ΣC∞v
765 MgF- magnesium fluoride anion 1ΣC∞v
766 MgF+ magnesium fluoride cation 1ΣC∞v
767 CaF Calcium monofluoride 2ΣC∞v
768 MgCl magnesium monochloride 2ΣC∞v
769 MgCl- magnesium monochloride anion 1ΣC∞v
770 MgCl+ magnesium monochloride cation 1ΣC∞v
771 CaCl calcium monochloride 2ΣC∞v
772 TiCl Titanium Monochloride 4ΣC∞v
773 ZnF Zinc monofluoride 2ΣC∞v
774 ZnCl Zinc monochloride 2ΣC∞v
775 CaBr Calcium monobromide   
776 BeCl- beryllium monochloride anion 1ΣC∞v
777 BeCl+ beryllium monochloride cation 1ΣC∞v
778 BF Boron monofluoride 1ΣC∞v
779 BF- Boron monofluoride anion 2ΠC∞v
780 BF+ Boron monofluoride cation 2ΣC∞v
781 AlF Aluminum monofluoride 1Σ+C∞v
782 AlF- Aluminum monofluoride anion 2ΠC∞v
783 AlF+ Aluminum monofluoride cation 2ΣC∞v
784 BCl boron monochloride 1ΣC∞v
785 BCl- boron monochloride anion 2ΠC∞v
786 BCl+ boron monochloride cation 2ΣC∞v
787 AlCl Aluminum monochloride 1ΣC∞v
788 AlCl- aluminum monochloride anion 2ΠC∞v
789 AlCl+ aluminum monochloride cation 2ΣC∞v
790 ScF Scandium monofluoride 1ΣC∞v
791 BBr Boron monobromide 1ΣC∞v
792 GaF Gallium monofluoride 1ΣC∞v
793 GaF+ Gallium monofluoride cation 2ΣC∞v
794 AlBr Aluminum monobromide   
795 GaCl Gallium monochloride 1ΣGC∞v
796 GaCl+ Gallium monochloride cation 2ΣC∞v
797 GaBr Gallium monobromide   
798 CF Fluoromethylidyne 2ΠC∞v
799 CF- carbon monofluoride anion 3ΣC∞v
800 CF- carbon monofluoride anion 1ΣC∞v
801 CF+ carbon monofluoride cation 1ΣC∞v
802 CCl carbon monochloride 2ΠC∞v
803 CCl- carbon monochloride anion 3ΣC∞v
804 CCl+ carbon monochloride cation 1ΣC∞v
805 SiF silicon monofluoride 2ΠC∞v
806 SiF- silicon monofluoride anion 3ΣC∞v
807 SiF+ silicon monofluoride cation 1ΣC∞v
808 SiCl Clorosilylidyne 2ΠC∞v
809 SiCl- silicon monochloride anion 3ΣC∞v
810 SiCl+ silicon monochloride cation 1ΣC∞v
811 CBr Carbon monobromide 2ΠC∞v
812 GeF Germanium monofluoride 2ΠC∞v
813 GeF+ Germanium monofluoride cation 1ΣC∞v
814 GeCl Germanium monochloride 2ΠC∞v
815 GeCl+ Germanium monochloride cation   
816 SiBr Silicon monobromide 2ΠC∞v
817 SiBr+ Silicon monobromide cation   
818 NF nitrogen fluoride 3ΣC∞v
819 NF nitrogen fluoride 1ΣC∞v
820 NF- nitrogen monofluorine anion 2ΠC∞v
821 NF+ nitrogen monofluoirde cation 2ΠC∞v
822 NCl nitrogen monochloride 3ΣC∞v
823 NCl nitrogen monochloride 1ΣC∞v
824 NCl- nitrogen monochloride anion 2ΠC∞v
825 NCl+ nitrogen monochloride cation 2ΠC∞v
826 PF phosphorus monofluoride 3ΣC∞v
827 PF phosphorus monofluoride 1ΔC∞v
828 PF- phosphorus monofluoride anion 2ΠC∞v
829 PF+ phosphorus monofluoride cation 2ΠC∞v
830 PCl phosphorus chloride 3ΣC∞v
831 PCl phosphorus chloride 1ΣC∞v
832 PCl- phosphorus monochloride anion 2ΠC∞v
833 PCl+ phosphorus monochloride cation 2ΠC∞v
834 AsF Arsenic monofluoride 3ΣC∞v
835 AsF Arsenic monofluoride 1ΔC∞v
836 NBr nitrogen monobromide 3Σ-C∞v
837 AsCl Arsenic monochloride 3ΣC∞v
838 PBr Phosphorus monobromide   
839 FO Oxygen monofluoride 2ΠC∞v
840 FO- flourine oxide anion 1ΣC∞v
841 FO+ fluorine monoxide cation 3ΣC∞v
842 ClO Monochlorine monoxide 2ΠC∞v
843 ClO- chlorine monoxide anion 1ΣC∞v
844 ClO+ chlorine monoxide cation 3ΣC∞v
845 ClO+ chlorine monoxide cation 1ΣC∞v
846 SF Monosulfur monofluoride 2ΠC∞v
847 SF- sulfur monofluoride anion 1ΣC∞v
848 SF+ sulfur monofluoride cation 3ΣC∞v
849 SF+ sulfur monofluoride cation 1ΣC∞v
850 SCl sulfur monochloride 2ΠC∞v
851 SCl- sulfur monochloride anion 1ΣC∞v
852 SCl+ sulfur monochloride cation 3ΣgC∞v
853 SCl+ sulfur monochloride cation 1ΣC∞v
854 BrO Bromine monoxide 2ΠC∞v
855 BrO- Bromine monoxide anion 1ΣC∞v
856 BrO+ Bromine monoxide cation   
857 SeF Selenium monofluoride 2ΠC∞v
858 SBr Sulfur monobromide radical   
859 SBr+ Sulfur monobromide cation   
860 SeCl Selenium monochloride 2ΠC∞v
861 SeBr Selenium monobromide   
862 BrCl Bromine monochloride 1ΣC∞v
863 F2 Fluorine diatomic 1ΣgD∞h
864 F2- flourine diatomic anion 2ΣuD∞h
865 F2+ flourine diatomic cation 2ΠgD∞h
866 ClF Chlorine monofluoride 1Σ+C∞v
867 ClF- clorine monofluoride anion 2ΣC∞v
868 ClF+ clorine monofluoride cation 2ΠC∞v
869 Cl2 Chlorine diatomic 1ΣgD∞h
870 Cl2- chlorine diatomic anion 2ΣuD∞h
871 Cl2+ chlorine diatomic cation 2ΠgD∞h
872 BrF Bromine monofluoride 1ΣC∞v
873 BrF- bromine fluoride anion 2ΣC∞v
874 BrF+ bromine fluoride cation 2ΠC∞v
875 BrCl- bromine chloride anion 2ΣC∞v
876 BrCl+ bromine chloride cation 2ΠC∞v
877 IF Iodine monofluoride 1ΣC∞v
878 Br2 Bromine diatomic 1ΣgD∞h
879 Br2- bromine diatomic anion 2ΣuD∞h
880 Br2+ bromine diatomic cation 2ΠgD∞h
881 ICl Iodine monochloride 1ΣC∞v
882 IBr Iodine monobromide 1ΣC∞v
883 I2 Iodine diatomic 1ΣgD∞h
884 I2+ Iodine diatomic cation 2ΠgD∞v
885 HCF Fluoromethylene 1A'Cs
886 HCF Fluoromethylene 3A"Cs
887 HCCl Chloromethylene 1A'Cs
888 HCCl Chloromethylene 3A"Cs
889 HSiF fluorosilylene   
890 HSiCl Chlorosilylene   
891 HSiBr monobromosilylene   
892 CHBr bromomethylene 1A'Cs
893 CHBr bromomethylene 3A"Cs
894 HOF Hypofluorous acid 1A'Cs
895 DOCl Hypochlorous acid-d 1A'Cs
896 HOCl hypochlorous acid 1A'Cs
897 HOCl+ hypochlorous acid cation   
898 HOBr Hypobromous acid 1A'Cs
899 HOBr+ Hypobromous acid cation 2A"Cs
900 F2H+ Fluorine, protonated 1A'Cs
901 FHF- Hydrogen difluoride anion 1ΣgD∞h
902 ClFH+ Chlorine fluoride, F-protonated   
903 FClH+ Chlorine fluoride, Cl-protonated   
904 Cl2H+ Chlorine, protonated 1A'Cs
905 CH2Br bromomethyl radical 2A'Cs
906 CH2Br bromomethyl radical   
907 CH2F fluoromethyl radical 2ACs
908 CH2F+ fluoromethyl cation   
909 CH2Cl+ chloromethyl cation   
910 CH2Cl chloromethyl radical 2A'Cs
911 CH2Cl chloromethyl radical 2B1C2v
912 NH2F monofluoroamine 1A'Cs
913 NH2Cl chloramine 1A'Cs
914 H2F2 Hydrogen fluoride dimer 1AgCs
915 CH3F+ methyl fluoride cation   
916 CD3F methylfluoride-d3 1A1C3v
917 CH3F Methyl fluoride 1A1C3v
918 CD3Cl methyl chloride d3 1A1C3v
919 CH3Cl Methyl chloride 1A1C3v
920 CH3Cl+ Methyl chloride cation   
921 SiH3F monofluorosilane 1A1C3v
922 SiH3Cl chlorosilane 1A1C1
923 CH3Br methyl bromide 1A1C3v
924 GeH3F monofluorogermane   
925 GeH3Cl monochlorogermane   
926 SiH3Br bromosilane 1A1C3v
927 CH3I methyl iodide 1A1C3v
928 NH3Cl+ protonated monochloroammonia   
929 CH3ClH+ methyl chloride, protonated   
930 NH4Cl Ammonium chloride   
931 LiNe+ Lithium Neon cation   
932 Ne2 Neon diatomic 1ΣgD∞h
933 Ne2+ Neon diatomic cation 2ΣuD∞h
934 Ar2 Argon diatomic 1SgD∞h
935 Ar2+ Argon diatomic cation 2ΣuD∞h
936 Li3 Lithium trimer 2B2C2v
937 Li3+ Lithium trimer cation 1A1'D3h
938 C3 carbon trimer 1ΣgD∞h
939 C3 carbon trimer 1A1C2v
940 C3+ carbon trimer cation 2ΣuD∞h
941 SiC2 Silicon dicarbide   
942 C3H3 cyclopropenyl radical 2A'Cs
943 C3H3 Propargyl radical 2B1Cs
944 C3H3- Propargyl anion 1A'Cs
945 C3H3+ cyclopropenyl cation 1A1D3h
946 C3H3+ Propargyl cation 1A1C2v
947 C3H4 cyclopropene 1A1C2v
948 CH2CCH2 allene 1A1D2d
949 CH3CCH propyne 1A'C3v
950 C3H5 Allyl radical 2A2C2v
951 C3H5+ Allyl cation 1A1C2v
952 CH3CHCH 1-propenyl radical 2A'Cs
953 Zn(CH3)2 dimethyl zinc 1A1'D3h
954 C3H6 Cyclopropane 1A1'D3h
955 CH2CHCH3 Propene 1A'Cs
956 C3H7 n-Propyl radical 2A"C1
957 C3H7+ cyclopropane, protonated   
958 CH3CHCH3 Isopropyl radical 2AC2
959 CH3CHCH3+ Isopropyl cation 1AC2
960 C3H8 Propane 1A1C2v
961 SiH2(CH3)2 dimethylsilane 1A1C2v
962 Si3H8 trisilane   
963 LiCN lithium cyanide 1ΣC*V LiCN
964 LiCN lithium cyanide 1A'Cs
965 LiCN lithium cyanide 1ΣC*V LiNC
966 NaCN Sodium Cyanide 1ΣC∞v
967 NaCN Sodium Cyanide 1ACs
968 NaCN Sodium Cyanide 1ΣC∞v
969 KCN Potassium cyanide 1ΣC∞v
970 KCN Potassium cyanide 1ΣC∞v
971 KCN Potassium cyanide 1A'Cs
972 ZnCN Zinc monocyanide 2ΣC∞v
973 ZnNC Zinc isocyanide 2ΣC∞v
974 AlCN Aluminum monocyanide   
975 AlNC Aluminum isocyanide   
976 CN2 3H-Diazirin-3-ylidene 1A1C2v
977 CNN Diazocarbene   
978 NCN Cyanoimidogen 3ΣgD∞h
979 NCN Cyanoimidogen 1ΣgD∞h
980 N3 azide radical 2ΠgD∞h
981 N3- azide anion 1ΣGD∞h
982 N3+ azide cation 3ΣgD∞h
983 N3+ azide cation 3ΣC∞v
984 HCCN cyanomethylene 3A"Cs
985 HCCN cyanomethylene 3ΣC∞v
986 HCCN cyanomethylene   
987 HN3 hydrogen azide 1A'Cs
988 HN3+ Hydrazoic acid cation   
989 HNCNH diiminomethane 1AC2
990 CH2N2 diazirine 1A1C2v
991 CH2NN diazomethane 1A1C2v
992 NH2CN cyanamide 1A'Cs
993 NH2CN cyanamide 1A1C2v
994 HNNNH+ 1,2-Triazadienium   
995 NH2NN+ hydrazoic acid, protonated   
996 CH3CN Acetonitrile 1A1C3v
997 CH3CN- acetonitrile anion 2EC3v
998 CH3CN- acetonitrile anion 2A'Cs
999 CH3CN+ Acetonitrile cation 2EC3v
1000 CH3CN+ Acetonitrile cation 2A"Cs
1001 CH3NC methyl isocyanide 1A1C3v
1002 CHNCH2 2H-Azirine   
1003 CHNHCH 1H-Azirine   
1004 H2CCNH Ethenimine   
1005 H2CNCH methyleneaminomethylene   
1006 HCCNH2 Ethynamine   
1007 HCNCH2+ 2H-Azirine cation   
1008 HNCNH2+ diiminomethane, protonated 1A'Cs
1009 NCNH3+ Cyanamide, protonated 1A1C3v
1010 NH2CNH+ cyanamide, cn protonated   
1011 NH3CN+ cyanamide, amine protonated   
1012 CH2CHNH vinylazine 2A"CS cis
1013 CH2CHNH vinylazine 2A"CS trans
1014 CH3CHN methylmethaniminyl radical 2A'Cs
1015 NHCHNH2 aminomethanimine 1AC1
1016 C2H5N Aziridine 1A'C1
1017 CH2CHNH2 aminoethene 1AC1
1018 CH2NCH3 N-methylmethanimine 1A'Cs
1019 CH3CHNH ethanimine 1A'CS NH up
1020 CH3CHNH ethanimine 1A'CS NH down
1021 C2H5NH+ Protonated Aziridine 1A1C2v
1022 C2H6N+ aziridine, protonated 1A1C2v
1023 NH2CH2NH2 diaminomethane 1A1C2v
1024 CH3CH2NH2 Ethylamine 1A'Cs
1025 CH3CH2NH2 Ethylamine   
1026 CH3NHCH3 Dimethylamine 1A'Cs
1027 CH3PHCH3 dimethylphosphine 1A'Cs
1028 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1029 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1030 Li2O dilithium oxide 1ΣgD∞h
1031 Li2O+ dilithium oxide cation 2ΠD∞h
1032 Li2S dilithium sulfide 1ΣGD∞h
1033 Li2S dilithium sulfide 1A1C2v
1034 Na2O disodium monoxide 1ΣgLinear
1035 Na2O disodium monoxide 1A1C2v
1036 Na2S Sodium sulfide   
1037 Na2S Sodium sulfide   
1038 LiO2 Lithium dioxide   
1039 NaO2 Sodium superoxide   
1040 CCO Dicarbon monoxide 3ΣC∞v
1041 CCO Dicarbon monoxide 1ΠC∞v
1042 CNO- fulminate 1ΣC∞v
1043 NCO isocyanato radical 2ΠC∞v
1044 NCO- cyanate 1ΣC∞v
1045 SCN thiocyanato radical 2ΠC∞v
1046 SCN- thiocyanide anion 1ΣC∞v
1047 BO2 Boron dioxide 2A'D∞h
1048 BO2- Boron dioxide anion 1ΣgD∞h
1049 BO2+ Boron dioxide cation 3ΣgD∞h
1050 N2O Nitrous oxide 1ΣC∞v
1051 N2O- Nitrous oxide anion 2A'Cs
1052 N2O+ Nitrous oxide cation 2ΠC∞v
1053 NNS Nitrogen sulfide 1ΣC∞v
1054 PPO Phosphorus oxide phosphide 1ΣC∞v
1055 CO2 Carbon dioxide 1ΣgD∞h
1056 CO2- Carbon dioxide anion 2A1C2v
1057 CO2+ Carbon dioxide cation 2ΠgD∞h
1058 CO2+ Carbon dioxide cation 2ΠC∞v
1059 OCS Carbonyl sulfide 1ΣC∞v
1060 OCS+ Carbonyl sulfide cation 2ΠC∞v
1061 SiO2 silicon dioxide 1ΣgD∞h
1062 CS2 Carbon disulfide 1ΣgD∞h
1063 CS2- Carbon disulfide anion 2A1C2v
1064 CS2+ Carbon disulfide cation 2ΠD∞h
1065 TiO2 Titanium dioxide 1A1C2v
1066 SiS2 Silicon disulfide 1ΣGD∞h
1067 GeO2 Germanium dioxide 1ΣgD∞h
1068 OCSe Carbonyl selenide 1ΣC∞v
1069 SCSe Carbon sulfide selenide   
1070 GeS2 Germanium disulfide 1ΣGD∞h
1071 CSe2 Carbon diselenide 1A1D∞h
1072 NO2 Nitrogen dioxide 2A1C2v
1073 NO2- Nitrogen dioxide anion 1A1C2v
1074 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1075 NSO sulfinyl amidogen   
1076 PO2 Phosphorus dioxide 2A1C2v
1077 PO2- Phosphorus dioxide anion 1A1C2v
1078 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1079 SNO Nitrogen oxide sulfide   
1080 AsO2 Aresenic dioxide 2A1C2v
1081 O3 Ozone 1A1Cs
1082 O3- Ozone anion 2B1C2v
1083 O3+ Ozone cation 2A1C2v
1084 SO2 Sulfur dioxide 1A1C2v
1085 SO2- Sulfur dioxide anion 2B1C2v
1086 SO2+ Sulfur dioxide cation 2A1C2v
1087 SSO Disulfur monoxide 1A'Cs
1088 S3 Sulfur trimer 1A1C2v
1089 S3 Sulfur trimer   
1090 S3- Sulfur trimer anion 2B1C2v
1091 S3+ Sulfur trimer cation 2B2C2v
1092 SeO2 Selenium dioxide 1A1C2v
1093 SeO2+ Selenium dioxide cation 2A1C2v
1094 HCCO ketenyl radical 2ΠC∞v
1095 HCCO ketenyl radical 2A"Cs
1096 HCNO fulminic acid 1ΣC∞v
1097 HCNO fulminic acid 1A'Cs
1098 HNCO Isocyanic acid 1A'Cs
1099 HOCN cyanic acid 1A'Cs
1100 HNCS Isothiocyanic acid   
1101 HSCN thiocyanic acid 1A'Cs
1102 HCO2- formate anion 1A1C2v
1103 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1104 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1105 HCOO formate neutral radical 2A'Cs
1106 HOCO Hydrocarboxyl radical 1A'cis
1107 HOCO Hydrocarboxyl radical 1A'trans
1108 HOCO+ Hydrocarboxyl cation 1A'Cs
1109 HNO2 Nitrous acid 1A'Cs
1110 HNO2+ nitrous acid cation 2A'Cs
1111 O3H+ protonated ozone 1A'Cs
1112 O3H+ protonated ozone   
1113 SO2H+ protonated sulfur dioxide 1A'Cs
1114 C2H2O Oxirene 1A1C2v
1115 CH2CO Ketene 1A1C2v
1116 CH2CO+ Ketene cation 2B1C2v
1117 HCCOH ethynol 1A'Cs
1118 CH2CS Thioketene   
1119 Be(OH)2 Beryllium hydroxide   
1120 Be(OH)2 Beryllium hydroxide   
1121 Mg(OH)2 Magnesium dihydroxide 1AC2
1122 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1123 NH2NO Nitrosamide 1AC1
1124 CH2O2 Dioxirane 1A1C2v
1125 H2COO Dioxymethyl radical 2A'Cs
1126 H2COO+ dioxymethyl cation 2A'Cs
1127 HCOOH Formic acid 1A'Cs
1128 HCOOH Formic acid   
1129 H2O3 Hydrogen trioxide 1AC2
1130 HSSSH trisulfane 1AC2
1131 HSSSH trisulfane 1A'Cs
1132 NaOCH3 Sodium methoxide 1A1C3v
1133 CH2BOH hydroxy(methylene)borane 1A'Cs
1134 BH3CO Borane carbonyl 1A1C3v
1135 CH3BO Borane, methyloxo- 1A1C3v
1136 CH2CHO Vinyloxy radical 2A"Cs
1137 CH2COH+ ketene, protonated   
1138 CH3CO Acetyl radical 2A'Cs
1139 CH3CO+ acetyl cation 1A1C3v
1140 CH2NOH formaldoxime 1A'Cs
1141 CH3NO nitrosomethane 1A'Cs
1142 CHONH2 formamide 1A'Planar
1143 CHONH2 formamide 1ANon-Planar
1144 CNOH3 1,2-oxaziridine 1AC1
1145 HOCHNH hydroxymethylimine 1A'CS H all up
1146 HOCHNH hydroxymethylimine 1A'CS OH down
1147 HOCHNH hydroxymethylimine 1A'CS CH up
1148 CHSNH2 thioformamide   
1149 NHCHSH Methanimidothioic acid   
1150 CH2OOH CH2OOH radical 2AC1
1151 CH3OO methylperoxy radical 2A"Cs
1152 CH3OO- methylperoxy anion 1A'Cs
1153 CH3OO+ methylperoxy cation 1A'Cs
1154 C2H4O Ethylene oxide 1A1C2v
1155 C2H4O+ ethylene oxide cation   
1156 CH2CHOH ethenol 1A'Cs
1157 CH3CHO Acetaldehyde 1A'Cs
1158 CH3CHO+ acetaldehyde cation   
1159 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1160 C2H4S Thiirane 1A1C2v
1161 CH2CHSH Ethenethiol   
1162 CH3CHS Thioacetaldehyde 1A'C1
1163 H2CONH2+ protonated formamide 1A'Cs
1164 NH2CHOH+ Formamide, O-protonated   
1165 CH2(OH)2 methanediol 1AC2
1166 CH3OOH Methyl peroxide 1AC1
1167 CH3SSH Hydrogen methyl disulfide   
1168 HSCH2SH Methanedithiol   
1169 C2H4OH+ ethylene oxide, protonated 1A'Cs
1170 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1171 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1172 CH3CH2O Ethoxy radical 2A'Cs
1173 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1174 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1175 CH3OCH2 methoxymethyl radical 2AC1
1176 NH2CH2OH aminomethanol   
1177 CH3CH2OH Ethanol 1A'Cs
1178 CH3OCH3 Dimethyl ether 1A1C2v
1179 CH3CH2SH ethanethiol 1A'Cs
1180 CH3CH2SH ethanethiol 1AC1
1181 CH3SCH3 Dimethyl sulfide 1A1C2v
1182 CH3SCH3+ dimethyl sulfide cation   
1183 CH3SeCH3 dimethylselenide 1A1C2v
1184 CuF2 Copper difluoride 2ΠgD∞h
1185 ZnF2 Zinc difluoride 1ΣGD∞h
1186 CNF iso cyanogen fluoride 1ΣC∞v
1187 FCN Cyanogen fluoride 1ΣC∞v
1188 ClCN chlorocyanogen 1ΣC∞v
1189 BrCN Cyanogen bromide 1ΣC∞v
1190 ICN Cyanogen iodide 1ΣC∞v
1191 FBO Boron monofluoride monoxide   
1192 BeF2 Beryllium fluoride 1ΣgD∞h
1193 MgF2 Magnesium fluoride 1ΣgD∞h
1194 BeCl2 Beryllium chloride 1ΣgD∞h
1195 MgCl2 Magnesium dichloride 1ΣgC2v
1196 CaCl2 Calcium Chloride 1ΣgD∞h
1197 ZnCl2 Zinc dichloride 1ΣGD∞h
1198 BeBr2 Beryllium bromide   
1199 CaBr2 Calcium dibromide   
1200 CaF2 Calcium difluoride 1ΣgC2v
1201 FCO Carbonyl fluoride 2A'Cs
1202 FCO+ Carbonyl fluoride cation 1ΣC∞v
1203 ClCO carbonyl monochloride 2ΣC∞v
1204 BF2 Boron difluoride radical 2A1C2v
1205 FNO Nitrosyl fluoride 1A'Cs
1206 ClNO Nitrosyl chloride 1A'Cs
1207 FNS Thionitrosyl fluoride 1A'Cs
1208 FSN Thiazyl fluoride 1A'Cs
1209 OPCl Phosphorus oxychloride   
1210 BrNO Nitrosyl bromide 1A'Cs
1211 CF2 Difluoromethylene 1A1D∞h
1212 CF2 Difluoromethylene 3B1C2v
1213 CF2- Difluoromethylene anion 2B1C2v
1214 CF2+ Difluoromethylene cation 2A1C2v
1215 CFCl chlorofluoromethylene 1A'Cs
1216 SiF2 Silicon difluoride 1A1C2v
1217 SiF2 Silicon difluoride 3B1C2v
1218 SiF2+ Silicon difluoride cation 2A1C2v
1219 CCl2 dichloromethylene 1A1C2v
1220 CCl2- dichloromethylene anion 2B1C2v
1221 CCl2+ dichloromethylene cation 2A1C2v
1222 SiCl2 Dichlorosilylene 1A1C2v
1223 GeF2 Germanium difluoride 1A1C2v
1224 GeCl2 Germanium dichloride 1A1C2v
1225 CBr2 dibromomethylene 1A1C2v
1226 CBr2 dibromomethylene 3B1C2v
1227 FOO Dioxygen monofluoride radical 2A"Cs
1228 FOO+ Fluorine dioxide cation   
1229 ClOO chloroperoxy radical 2A"Cs
1230 ClOO+ chloroperoxy cation 1A'Cs
1231 OClO Chlorine dioxide 2B1D∞h
1232 OClO- Chlorine dioxide anion 1A'Cs
1233 OClO+ Chlorine dioxide cation 1A1C2v
1234 ClSO Sulfur chloride oxide 2A"Cs
1235 ClS2 Sulfur chloride 2A"Cs
1236 BrOO Bromine dioxide   
1237 OBrO Bromine dioxide radical 2B1C2v
1238 NF2 Difluoroamino radical 2B1C2v
1239 NF2+ Difluoroamino cation 1A1C2v
1240 PF2 Phosphorus difluoride   
1241 PF2+ Phosphorus difluoride cation   
1242 FClO chlorosyl fluoride 1A'Cs
1243 F2O Difluorine monoxide 1A1C2v
1244 ClOF Chlorine hypofluorite 1A'Cs
1245 SF2 sulfur difluoride 1A1C2v
1246 SF2- sulfur difluoride anion 2A'Cs
1247 SF2- sulfur difluoride anion 2ΠD∞h
1248 SF2+ sulfur difluoride cation 2B1C2v
1249 Cl2O Dichlorine monoxide 1A1C2v
1250 SCl2 Sulfur dichloride 1A1C2v
1251 SeF2 Selenium difluoride   
1252 BrOCl Bromine hypochlorite 1A'Cs
1253 SeCl2 Selenium Dichloride   
1254 SBr2 Sulfur dibromide   
1255 SeBr2 Selenium dibromide   
1256 BrOBr Bromine oxide 1A1C2v
1257 F3- trifluoride anion 1ΣgD∞h
1258 F3- trifluoride anion 1ΣC∞v
1259 Cl3- trichloride anion 1ΣgD∞h
1260 Br3- tribromide anion   
1261 SFCl Sulfur chloride fluoride   
1262 HCCF Fluoroacetylene 1ΣC∞v
1263 HCCF+ fluoroacetylene cation 2ΠC∞v
1264 HCCCl Chloroacetylene 1ΣC∞v
1265 HCCBr bromoacetylene 1ΣC∞v
1266 HFCO formyl fluoride 1A'Cs
1267 HFCO+ formyl fluoride cation 2A'Cs
1268 COHCl Formyl chloride 1A'Cs
1269 COHBr Formyl bromide 1A'Cs
1270 BHF2 Difluoroborane 1A1C2v
1271 BHCl2 Borane, dichloro- 1A1C2v
1272 CHCl2 dichloromethyl radical 2B1C2v
1273 CHCl2 dichloromethyl radical 2A'Cs
1274 CHF2 difluoromethyl radical 2ACs
1275 CHF2+ difluoromethyl cation   
1276 CHFCl Chlorofluoromethyl radical   
1277 CHFCl+ Chlorofluoromethyl cation   
1278 CHCl2+ dichloromethyl cation   
1279 CHBr2 dibromomethyl radical   
1280 HOClO Chlorous acid 1AC1
1281 NHF2 difluoramine   
1282 NHCl2 dichloroamine   
1283 CH2F2 Methane, difluoro- 1A1C2v
1284 CH2FCl fluorochloromethane 1A'Cs
1285 SiH2F2 difluorosilane   
1286 CH2Cl2 Methylene chloride 1A1C2v
1287 CH2BrF Methane, bromofluoro- 1A'Cs
1288 CH2BrCl Methane, bromochloro- 1A'Cs
1289 CH2FI fluoroiodomethane   
1290 CH2Br2 dibromomethane 1A1C2v
1291 CH2I2 Diiodomethane   
1292 SiH2Cl2 dichlorosilane 1A1C2v
1293 CH3MgBr Methyl Magnesium Bromide   
1294 CH2CHF Ethene, fluoro- 1A'Cs
1295 C2H3Cl Ethene, chloro- 1A'Cs
1296 C2H3Br vinyl bromide 1A'Cs
1297 CH2FOH fluoromethanol   
1298 CH3OCl methyl hypochlorite 1A'Cs
1299 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1300 CHClCH3 1-chloroethyl radical 2AC1
1301 C2H5F fluoroethane 1A'Cs
1302 CH3CH2Cl Ethyl chloride 1A'Cs
1303 C2H5Br Ethyl bromide 1A'Cs
1304 C2H5I Ethyl iodide   
1305 KrF2 Krypton difluoride 1ΣGD∞h
1306 B4H10 Tetraborane(10) 1A1C2v
1307 C4 Carbon tetramer 3ΣgD∞h
1308 C4 Carbon tetramer   
1309 C4+ Carbon tetramer cation 2ΠgD∞h
1310 C4H2 Diacetylene 1ΣgD∞h
1311 C4H2+ diacetlyene cation 2ΠgD∞h
1312 C2H3CCH 1-Buten-3-yne 1A'C1
1313 C4H4 cyclobutadiene 1AgD2h
1314 C4H4 Tetrahedrane   
1315 H2CCCCH2 Butatriene 1AgD2h
1316 C4H6 1-Methylcyclopropene 1AC1
1317 C4H6 Cyclobutene 1A1C2v
1318 C4H6 Methylenecyclopropane 1A1C2v
1319 CH2CCHCH3 1,2-Butadiene 1A'C1
1320 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1321 CH2CHCHCH2 1,3-Butadiene 1AC2
1322 CH3CCCH3 2-Butyne 1A1'D3h
1323 CHCCH2CH3 1-Butyne 1A'Cs
1324 CH3CHCHCH2 methylallyl radical 2A"Cs
1325 C4H8 methylcyclopropane 1A'Cs
1326 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1327 CH2CHCH2CH3 1-Butene 1AC1
1328 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1329 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1330 Al(CH3)3 trimethyl aluminum 1A'C3h
1331 C(CH3)3 Tert-butyl radical 2A"C3v
1332 CH2CH(CH3)2 Isobutyl radical 2A'C1
1333 CH3CHCH2CH3 2-Butyl radical 1AC1
1334 CH3CH(CH3)CH3 Isobutane 1A1C3v
1335 CH3CH2CH2CH3 Butane 1AgAnti
1336 CH3CH2CH2CH3 Butane 1AGauche
1337 Li3N trilithium nitride 1A'D3h
1338 Li3N trilithium nitride 1A1C3v
1339 C2N2 Cyanogen 1ΣgD∞h
1340 C2N2+ Cyanogen cation 2ΠgD∞h
1341 P4 Phosphorus tetramer 1A1Td
1342 As4 Arsenic tetramer 1A1Td
1343 HCCCN Cyanoacetylene 1ΣC∞v
1344 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1345 H2CNCN cyanamide, methylene   
1346 HNCCNH Ethenediimine   
1347 C3H3N acrylonitrile 1A'Cs
1348 C3H3N+ acrylonitrile cation 2A"Cs
1349 CH3N3 methyl azide 1A'Cs
1350 NH2CCNH2 Diaminoacetylene 1AC2
1351 NH2CH2CN Aminoacetonitrile 1A'Cs
1352 CH3NHN2+ methyl azide, protonated 1AC1
1353 C2H5CN ethyl cyanide 1A'Cs
1354 CH5N3 Guanidine 1AC1
1355 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1356 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1357 H2NCHCHNH2 diaminoethylene   
1358 CH6N3+ guanidinium 1A1'D3h
1359 CH6N3+ guanidinium 1A1D3
1360 C3H7N Cyclopropylamine 1A'C1
1361 CH7N3 triaminomethane   
1362 C4H8 cyclobutane 1A1D2d
1363 C2H8N2 Ethylenediamine 1AgC2h
1364 CH3NHNHCH3 dimethyl hydrazine 1AC2
1365 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1366 N(CH3)3 Trimethylamine 1A1C3v
1367 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1368 P(CH3)3 trimethylphosphine 1A1C3v
1369 N(SiH3)3 trisilylamine   
1370 As(CH3)3 trimethyl arsine 1A1C3v
1371 (CH3)3NH+ protonated trimethyl amine   
1372 C3H7NH3+ n-propylamine, protonated 1A'Cs
1373 Na2O2 disodium dioxide   
1374 K2O2 dipotassium dioxide   
1375 C3O Tricarbon monoxide 1ΣC∞v
1376 B2O2 Diboron dioxide 1ΣgD∞h
1377 ONNO NO dimer 1Agtrans C2H
1378 ONNO NO dimer 1A1cis C2V
1379 S2N2 Disulfur dinitride 1AGD2h
1380 CO3-- carbonate 1A1'D3h
1381 CS3-- Carbonotrithioate   
1382 NO3 Nitrogen trioxide 2B2one long, two short
1383 NO3- nitrate anion 1A1'D3h
1384 NO3+ nitrogen trioxide cation 1A1C2v
1385 NO3+ nitrogen trioxide cation 1A1'D3h
1386 SO3 Sulfur trioxide 1A1'D3h
1387 SO3- Sulfur trioxide anion 2A1pyramidal
1388 SO3- Sulfur trioxide anion 2A2"planar
1389 SO3-- Sulfate dianion   
1390 SO3+ Sulfur trioxide cation 2A2'D3h
1391 SeO3 selenium trioxide 1A1'D3h
1392 S4 Sulfur tetramer   
1393 S4 Sulfur tetramer   
1394 S4 Sulfur tetramer   
1395 HCO3- bicarbonate anion   
1396 HNO3 Nitric acid 1A'Cs
1397 HSO3 Hydroxysulfonyl radical 2AC1
1398 NH2NO2 nitramide 1A'Cs
1399 C3H2O Propadienal   
1400 C3H2O Propadienal   
1401 C2H2O2 Ethanedial 1AgC2h
1402 H2CO3 Carbonic acid 1A1C2v
1403 H2NO3+ Nitric Acid, Protonated 1A1C2v
1404 H2SO3 Sulfurous acid 1A'Cs
1405 C2H3NO Nitrosoethylene   
1406 CH3NCO methylisocyante   
1407 HOCH2CN cyanomethanol   
1408 CH3COO- acetate anion 1A'eclipsed
1409 CH3NO2 Methane, nitro- 1A'Cs
1410 CH3ONO Methyl nitrite 1A'C1
1411 NH2COOH Carbamic acid 1A'Cs
1412 NH2COOH Carbamic acid 1AC1
1413 H3BO3 Boric acid 1A'C3h
1414 H3AlO3 Aluminum hydroxide   
1415 H3CO3+ carbonic acid, protonated 1A'C3h
1416 C3H4O allenol 1A'Cs
1417 C3H4O Cyclopropanone 1A1C2v
1418 CH2CHCHO Acrolein 1A'Cs
1419 CH2CHCHO Acrolein   
1420 NH2CONH2 Urea 1AC2
1421 NH2CONH2 Urea 1A'Cs
1422 NH2CONH2 Urea 1A1C2v
1423 NH2CSNH2 Thiourea 1AC2
1424 C2H4O2 1,3-dioxetane 1AgD2h
1425 CH3COOH Acetic acid 1A'Cs
1426 CH3OCHO methyl formate 1A'Cs
1427 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1428 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1429 NH3COOH+ protonated Carbamic acid 1A'Cs
1430 CH3COCH2 Acetonyl radical 2A"Cs
1431 CH2C(OH)NH2 1-amino vinyl alchohol   
1432 CH3C(OH)=NH Ethaninidic acid   
1433 CH3CHNOH Acetaldoxime 1A'CS trans
1434 CH3CHNOH Acetaldoxime 1A'CS cis
1435 CH3CONH2 Acetamide 1A'C1
1436 HCONHCH3 N-methylformamide 1A'CS cis
1437 HCONHCH3 N-methylformamide 1A'CS trans
1438 CH3CSNH2 Ethanethioamide   
1439 CH5N2O+ urea, N-protonated 1A'Cs
1440 H2NCOHNH2+ urea, protonated 1A'Cs
1441 C2H5OO ethylperoxy radical 2A'Cs
1442 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1443 C3H5OH Cyclopropanol 1AC1
1444 C3H6O 2-Propen-1-ol 1AC1
1445 C3H6O Acetone enol 1A'Cs
1446 C3H6O Oxetane 1A1C2v
1447 C3H6O Oxetane 1A'Cs
1448 C3H6O Propylene oxide 1AC1
1449 CH3CH2CHO Propanal 1A'Cs
1450 CH3COCH3 Acetone 1A1C2v
1451 CH3COCH3- acetone anion 2A'Cs
1452 C3H6S Thietane 1A'Cs
1453 C3H6S Thiirane, methyl- 1AC1
1454 CH3CSCH3 Thioacetone 1A1C2v
1455 C2H6O2 1,2-Ethanediol 1AgC2h
1456 CH3OOCH3 dimethylperoxide 1AgC2h
1457 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1458 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1459 CH3SSCH3 Disulfide, dimethyl 1AC2
1460 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1461 C3H7OH 1-Propanol 1A'Cs
1462 C3H7OH 1-Propanol   
1463 CH3CHOHCH3 Isopropyl alcohol 1AC1
1464 CH3OC2H5 Ethane, methoxy- 1A'Cs
1465 C3H7SH 1-Propanethiol 1A'Cs
1466 CH3CHSHCH3 2-Propanethiol 1A'Cs
1467 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1468 Li2F2 Lithium fluoride dimer   
1469 Na2Cl2 Disodium dichloride 1AgC2h
1470 C2F2 difluoroacetylene 1ΣgD∞h
1471 C2Cl2 dichloroacetylene 1ΣgC2h
1472 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1473 FNO2 Nitryl fluoride 1A1C2v
1474 FONO Nitrosyl hypofluorite 1A'CS cis
1475 ClNO2 Nitryl chloride 1A1C2v
1476 ClONO chlorine nitrite 1A'CS cis
1477 BrONO Bromine nitrite 1A'CS trans
1478 N2F2 (Z)-Difluorodiazene 1A1C2v
1479 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1480 CF2O Carbonic difluoride 1A1C2v
1481 CF2O+ Carbonic difluoride cation   
1482 COFCl Carbonic chloride fluoride 1A'Cs
1483 CCl2O Phosgene 1A1C2v
1484 Cl2CS Thiophosgene 1A1C2v
1485 COBr2 Carbonic dibromide 1A1C2v
1486 BF3 Borane, trifluoro- 1A'D3h
1487 BF3- Borane, trifluoro- anion 2A1D3h
1488 BF3- Borane, trifluoro- anion 2A1C3v
1489 BF3+ boron trifluoride cation 2A2'D3h
1490 BF3+ boron trifluoride cation 2B2C2v
1491 BF3+ boron trifluoride cation   
1492 AlF3 Aluminum trifluoride 1A1'D3h
1493 BClF2 Chlorodifluoroborane   
1494 AlF2Cl Aluminum chloride difluoride 1A1C2v
1495 ScF3 Scandium trifluoride 1A1'D3h
1496 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1497 BCl3 Borane, trichloro- 1A1'D3h
1498 BCl3+ Boron Trichloride cation   
1499 GaF3 Gallium trifluoride 1A1'D3h
1500 AlCl3 Aluminum trichloride 1A1'D3h
1501 GaCl3 Gallium trichloride 1A1'D3h
1502 BBr3 Boron tribromide 1A1'D3h
1503 ClO3- chlorate anion 1A1C3v
1504 CF3 Trifluoromethyl radical 2A1C3v
1505 CF3- Trifluoromethyl anion 1A1C3v
1506 CF3+ Trifluoromethyl cation 1A1'D3h
1507 CF2Cl difluorochloromethyl radical   
1508 SiF3 Silicon trifluoride radical 2A1C3v
1509 SiF3+ Silicon trifluoride cation 1A1'D3h
1510 CFCl2 dichlorofluoromethyl radical   
1511 CCl3 Trichloromethyl radical 2A1C3
1512 CCl3- Trichloromethyl anion 1A1C3v
1513 CCl3+ Trichloromethyl cation 1A1'D3h
1514 SiCl3 trichlorosilyl radical 2A1C3v
1515 SiCl3+ trichlorosilyl cation 1A1'D3h
1516 CBr3 tribromomethyl radical   
1517 FOOF Perfluoroperoxide 1AC2
1518 ClO2F Chloryl fluoride 1A'Cs
1519 F2SO Thionyl Fluoride 1A'Cs
1520 ClOOCl Dichlorine dioxide 1AC2
1521 FSSF Difluorodisulfane 1AC2
1522 S2F2 Thio-thionyl fluoride 1A'Cs
1523 SOCl2 thionyl chloride 1A'Cs
1524 SSCl2 Thiothionyl chloride   
1525 SeOCl2 selenium oxychloride 1A'Cs
1526 NF3 Nitrogen trifluoride 1A1C3v
1527 NF3- Nitrogen trifluoride anion 2A1C3v
1528 NF3- Nitrogen trifluoride anion 2ACs
1529 NF3+ Nitrogen trifluoride cation 2A1C3v
1530 PF3 Phosphorus trifluoride 1A1C3v
1531 NCl3 nitrogen trichloride 1A1C3v
1532 AsF3 Arsenic trifluoride 1A1C3v
1533 PCl3 Phosphorus trichloride 1A1C3v
1534 AsCl3 Arsenous trichloride 1A1C3v
1535 NBr3 Nitrogen Tribromide 1A1C3v
1536 PBr3 Phosphorus tribromide 1A1C3v
1537 NI3 Nitrogen triiodide   
1538 PI3 Phosphorus triiodide   
1539 ClSSCl Disulfur dichloride 1AC2
1540 SF3 Sulfur trifluoride 2A'Cs
1541 ClF3 Chlorine trifluoride 1A1'D3h
1542 ClF3 Chlorine trifluoride 1A1C2v
1543 BrF3 Bromine trifluoride 1A1C2v
1544 HClO3 Chloric Acid 1A'Cs
1545 HClO3 Chloric Acid 1AC1
1546 CHF3 Methane, trifluoro- 1A1C3v
1547 CHF2Cl difluorochloromethane 1A'Cs
1548 SiHF3 trifluorosilane   
1549 CHFCl2 fluorodichloromethane 1A'Cs
1550 CDCl3 trichloromethane-d 1A1C3v
1551 CHCl3 Chloroform 1A1C3v
1552 CHBrF2 Methane, bromodifluoro- 1A'Cs
1553 SiHCl3 Trichlorosilane 1A1C3v
1554 CHFClBr fluorochlorobromomethane 1AC1
1555 CHBrCl2 Methane, bromodichloro- 1A'Cs
1556 CHBr2F dibromofluoromethane   
1557 CHClBr2 Methane, dibromochloro- 1A'Cs
1558 CHBr3 bromoform 1A1C3v
1559 NF3H+ protonated nitrogen trifluoride 1A1C3v
1560 AsF3H+ Arsenic trifluoride, protonated   
1561 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1562 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1563 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1564 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1565 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1566 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1567 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1568 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1569 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1570 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1571 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1572 CH3COF Acetyl fluoride 1A'NULL
1573 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1574 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1575 CH3COCl Acetyl Chloride 1A'Cs
1576 C2H4F2 1,2-difluoroethane 1AgC2H anti
1577 C2H4F2 1,2-difluoroethane 1AC2 gauche
1578 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1579 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1580 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1581 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1582 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1583 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1584 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1585 CH2BrCH2Cl 1-bromo-2-chloroethane   
1586 CH2BrCH2Cl 1-bromo-2-chloroethane   
1587 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1588 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1589 CH2CHCH2F Allyl Fluoride   
1590 CH2CHCH2F Allyl Fluoride   
1591 CH3CHCHF trans-1-Fluoro-1-propene   
1592 C3H5Cl 1-Propene, 3-chloro- 1AC1
1593 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1594 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1595 CH2FCH2OH 2-fluoroethanol   
1596 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1597 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1598 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1599 CH2FCH2CH3 1-Fluoropropane   
1600 CH3CHFCH3 2-Fluoropropane 1A'Cs
1601 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1602 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1603 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1604 CH3CH2CH2Br n-propyl bromide 1A'Cs
1605 CH3CHBrCH3 i-propyl bromide 1A'Cs
1606 B5H9 pentaborane9   
1607 C5H4 pentatetraene   
1608 C5H5 cyclopentadienyl radical 2B1C2v
1609 C5H5- cylopentadienyl anion 1A1'D5h
1610 C5H6 1,3-Cyclopentadiene 1A1C2v
1611 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1612 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1613 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1614 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1615 C5H6 Cyclopropylacetylene 1A'C1
1616 C5H6 Propellane 1A1D3h
1617 C5H7 cyclopentenyl radical 2A2C2v
1618 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1619 C5H8 1,2-Pentadiene 1A'C1
1620 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1621 C5H8 1,3-Pentadiene, (E)- 1A'C1
1622 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1623 C5H8 1,4-Pentadiene 1AC2
1624 C5H8 1-pentyne 1A'Cs
1625 C5H8 2,3-Pentadiene 1AC1
1626 C5H8 Bicyclo[1.1.1]pentane   
1627 C5H8 Cyclobutane, methylene- 1A'Cs
1628 C5H8 Cyclopentene 1A'Cs
1629 C5H8 Ethenylcyclopropane 1A'Cs
1630 C5H10 1-Butene, 2-methyl- 1AC1
1631 C5H10 2-Butene, 2-methyl- 1A'Cs
1632 C5H10 2-Pentene, (E)- 1A'Cs
1633 C5H10 2-Pentene, (Z)- 1AC1
1634 C5H10 Cyclopentane 1AC1
1635 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1636 CH2CHCH2CH2CH3 1-pentene 1AC1
1637 CH2CHCH2CH2CH3 1-pentene 1AC1
1638 C5H11 2-Methylbut-2-yl radical 1AC1
1639 C5H12 Butane, 2-methyl- 1AC1
1640 C5H12 Pentane 1A1C2v
1641 C5H12 Propane, 2,2-dimethyl- 1A1Td
1642 Si(CH3)4 tetramethylsilane 1A1Td
1643 N2O3 Dinitrogen trioxide 1A'Cs
1644 C3H2N2 Malononitrile 1A1Cs
1645 CH2N4 1H-Tetrazole 1A'Cs
1646 C3H3N2 imidazolyl radical 2B1C2v
1647 C3H3N2- imidizolyl anion 1A1C2v
1648 C4H4N pyrrolide radical 2A2C2v
1649 C4H4N- pyrrolide anion 1A1C2v
1650 C3H4N2 1H-Imidazole 1A'Cs
1651 C3H4N2 1H-Pyrazole 1A'Cs
1652 C3H4N2 2H-Imidazole 1A1C2v
1653 C3H4N2 4H-Imidazole 1A'Cs
1654 C4H5N (E)-2-Butenenitrile 1A'Cs
1655 C4H5N (Z)-2-Butenenitrile 1A'Cs
1656 C4H5N Cyclopropanecarbonitrile 1A'Cs
1657 C4H5N Pyrrole 1A1C2v
1658 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1659 C4H6N+ pyrrole, beta-protonated 1A'Cs
1660 C4H6N+ pyrrole, protonated 1A1C2v
1661 C3H6N2 3-Aminopropionitrile 1A'Cs
1662 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1663 CH3CH2CH2CN Butanenitrile 1A'Cs
1664 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1665 C5H8 Spiropentane 1A1D2d
1666 C4H9N Cyclobutylamine 1A'Cs
1667 C4H9N Pyrrolidine 1A'Cs
1668 C3H10N2 1,2-Diaminopropane 1AC1
1669 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1670 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1671 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1672 NH(C2H5)2 diethylamine 1A'Cs
1673 NC4H12+ tetramethyl ammonium cation 1A1Td
1674 C3O2 Carbon suboxide 1ΣGD∞h
1675 C3O2+ Carbon suboxide cation 2ΠUD∞h
1676 B2O3 diboron trioxide   
1677 B2O3 diboron trioxide   
1678 MgCO3 Magnesium Carbonate 1A1C2v
1679 BeCO3 Beryllium Carbonate 1A1C2v
1680 CaCO3 Calcium Carbonate 1A1C2v
1681 ONONO Nitrosyl nitrite 1A1C2v
1682 PO4--- phosphate 1A1Td
1683 SO4-- sulfate 1A1Td
1684 HOONO2 peroxy nitric acid 1AC1
1685 HSO4- bisulfate anion 1A'Cs
1686 C3H2O2 Propiolic acid 1A'Cs
1687 CHOCOOH oxo acetic acid 1A'Cs
1688 CHOOCHO diformyl ether   
1689 H2SO4 Sulfuric acid 1AC1
1690 H2SeO4 Selenic acid 1AC2
1691 C3H3NO Isoxazole 1A'Cs
1692 C3H3NO Oxazole 1A'Cs
1693 C3H3NS Thiazole   
1694 CH3NO3 Methyl nitrate 1A'Cs
1695 H3PO4 Phosphoric Acid 1AC3
1696 C4H4O Furan 1A1C2
1697 CH3COCCH 3-butyn-2-one 1A'Cs
1698 C4H4S Thiophene 1A1C2v
1699 C4H4Se selenophene   
1700 C3H4O2 β–Propiolactone 1A'Cs
1701 C3H4O2 2-Propenoic acid 1A'Cs
1702 C3H4O2 Methyl glyoxal 1A'Cs
1703 C3H4O2 propanedial 1AC1
1704 C3H4O2 propenalol 1A'Cs
1705 HOCHCCHOH allenediol 1AC2
1706 C2H4O3 1,2,3-trioxolane 1A'Cs
1707 C2H4O3 trioxolane124 1AC2
1708 HOCH2COOH Hydroxyacetic acid 1ACs
1709 CH2CHCONH2 Acrylamide 1ACs
1710 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1711 CH3OCH2CN Methoxyacetonitrile 1AC1
1712 CH5N3S Hydrazinecarbothioamide 1AC1
1713 H2NCH2COOH Glycine 1A'Cs
1714 CH3SO2NH2 methanesulfonamide 1A'Cs
1715 C4H6O cis-2-butenal 1ACs
1716 C4H6O Cyclobutanone 1A1C2v
1717 C4H6O Furan, 2,3-dihydro- 1AC1
1718 C4H6O Furan, 2,5-dihydro- 1A1Cs
1719 CH2CHOCHCH2 Vinyl ether 1A1C2v
1720 CH2CHOCHCH2 Vinyl ether 1AC1
1721 CHOCHCHCH3 2-Butenal 1A'Cs
1722 C4H6S Thiophene, 2,3-dihydro- 1AC1
1723 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1724 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1725 CH2CHSCHCH2 Divinyl sulfide   
1726 C2H6N2O Urea, methyl- 1AC1
1727 C3H6O2 1,3-Dioxolane 1AC1
1728 CH3CH2COOH Propanoic Acid 1A'Cs
1729 CH3COOCH3 methyl acetate 1A'Cs
1730 HCOOC2H5 Ethyl formate 1A'Cs
1731 C2H6O2S Dimethyl sulfone 1A1C2v
1732 CH3SSSCH3 dimethyl trisulfide 1AC2
1733 C3H7NO dimethylformamide 1A'Cs
1734 C3H7NO Propanamide 1A'C1
1735 C2H3OC2H5 Ethene, ethoxy- 1AC1
1736 C4H8O Cyclobutanol 1A'C1
1737 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1738 CH3COCH2CH3 2-Butanone 1AC1
1739 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1740 CHOCH2CH2CH3 Butanal 1A'Cs
1741 C4H8S Thiophene, tetrahydro- 1AC1
1742 C3H8O2 1,3-Propanediol 1A1C1
1743 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1744 C3H8O2 Methane, dimethoxy- 1AC2
1745 C3H8O2 Methane, dimethoxy- 1A1C2v
1746 C3H8O2 Propylene glycol 1AC1
1747 C3H8S2 1,3-Propanedithiol 1A1C1
1748 C4H10O 1-Butanol 1A'Cs
1749 C4H10O 1-Propanol, 2-methyl- 1AC1
1750 C4H10O 2-Butanol, (.+/-.)- 1AC1
1751 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1752 C4H10O Ethoxy ethane 1A1C2v
1753 C4H10O Methyl propyl ether 1AC1
1754 C4H10O Propane, 2-methoxy- 1A'Cs
1755 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1756 C2H5SC2H5 Diethyl sulfide 1A1C2v
1757 C4H9SH 1-Butanethiol   
1758 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1759 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1760 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1761 FNO3 Fluorine nitrate 1A'Cs
1762 ClONO2 Chlorine nitrate 1A'Cs
1763 BrONO2 Bromine nitrate 1A'Cs
1764 TiCl4 Titanium tetrachloride 1A1Td
1765 ClO4- perchlorate anion 1A1Td
1766 BF4- tetrafluoroboron anion 1A1Td
1767 ClFO3 Perchloryl fluoride 1A1Cs
1768 SO2F2 Sulfuryl fluoride 1A1C2v
1769 SO2Cl2 Sulfuryl chloride 1A1C2v
1770 F3NO Nitrogen trifluoride oxide 1A1C3v
1771 F3PO Phosphoryl fluoride 1A1C3v
1772 Cl3PO Phosphoryl chloride 1A1C3v
1773 CF4 Carbon tetrafluoride 1A1Td
1774 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1775 SiF4 Silicon tetrafluoride 1A1Td
1776 CF2Cl2 difluorodichloromethane 1A1C2v
1777 TiF4 Titanium tetrafluoride 1A1Td
1778 CFCl3 Trichloromonofluoromethane 1A1C3v
1779 CF3Br Bromotrifluoromethane 1A1C3v
1780 GeF4 Germanium tetrafluoride 1A1Td
1781 CCl4 Carbon tetrachloride 1A1Td
1782 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1783 SiCl4 Silane, tetrachloro- 1A1Td
1784 CBrCl2F bromodichlorofluoromethane   
1785 CF3I trifluoroiodomethane 1A1C3v
1786 CBrCl3 Methane, bromotrichloro- 1A1C3v
1787 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1788 GeCl4 Germanium Tetrachloride 1A1Td
1789 CBr2ClF dibromochlorofluoromethane   
1790 CBr2Cl2 dibromodichloromethane 1A1C2v
1791 CCl3I trichloroiodomethane   
1792 CFBr3 fluorotribromomethane 1A1C3v
1793 CBr3Cl tribromochloromethane 1A1C3v
1794 CBr4 Carbon tetrabromide 1A1Td
1795 SiBr4 Silicon tetrabromide 1A1Td
1796 GeBr4 Germanium tetrabromide   
1797 ClOF3 Chlorine trifluoride oxide 1A'Cs
1798 SF4 Sulfur tetrafluoride 1A1C2v
1799 SeF4 Selenium tetrafluoride   
1800 SCl4 Sulfur tetrachloride   
1801 C2HF3 Trifluoroethylene 1A'Cs
1802 C2HF3+ Trifluoroethylene cation 2A"Cs
1803 CHClCCl2 Trichloroethylene 1A'Cs
1804 HClO4 perchloric acid 1ACs
1805 HSO3F Fluorosulfonic acid 1AC1
1806 CF3OH trifluoromethanol 1A'Cs
1807 CH2ClCCCl 1,3-dichloropropyne   
1808 CHCl2CCH 3,3-dichloropropyne   
1809 CHCl2CHO dichloroacetaldehyde 1AC1
1810 CHCl2CHO dichloroacetaldehyde   
1811 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1812 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1813 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1814 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1815 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1816 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1817 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1818 SiCl3CH3 methyltrichlorosilane 1A1C3v
1819 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1820 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1821 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1822 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1823 CH2FCH2CH2F 1,3-difluoropropane   
1824 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1825 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1826 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1827 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1828 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1829 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1830 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1831 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1832 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1833 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1834 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1835 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1836 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1837 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1838 C2H2N2O Furazan   
1839 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1840 NH3BF3 Amminetrifluoroboron 1A1C3v
1841 C6H2 hexatriyne 1ΣgD∞h
1842 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1843 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1844 C6H4 Benzyne 1A1C2v
1845 C6H5 phenyl 2A1C2v
1846 C6H5- phenyl anion 1A1C2v
1847 C6H6 Prismane   
1848 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1849 C6H6 2,4-Hexadiyne 1A1'D3h
1850 C6H6 Benzene 1A1gD6h
1851 C6H6 Benzvalene 1A1C2v
1852 C6H6 Dewar Benzene   
1853 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1854 C6H6 Trimethylenecycopropane 1A'D3h
1855 C6H7+ benzene, protonated 1A1C2v
1856 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1857 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1858 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1859 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1860 C6H8 1,4-Cyclohexadiene 1AgC2v
1861 C6H8 3-Methylenecyclopentene 1AC1
1862 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1863 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1864 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1865 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1866 C6H10 1,4-Hexadiene, (E)- 1AC1
1867 C6H10 1,4-Hexadiene, (Z)- 1AC1
1868 C6H10 1,5-Hexadiene 1AgC2
1869 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1870 C6H10 1-Hexyne 1A'Cs
1871 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1872 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1873 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1874 C6H10 2-Hexyne 1A'C1
1875 C6H10 3-Hexyne 1A1C2v
1876 C6H10 cyclohexene 1AC2
1877 C6H10 Cyclopentene, 1-methyl- 1AC1
1878 C6H10 Cyclopentene, 3-methyl- 1AC1
1879 C6H10 Cyclopentene, 4-methyl- 1AC1
1880 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1881 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1882 C6H12 (E)-2-Hexene 1AC1
1883 C6H12 (E)-3-methylpent-2-ene 1AC1
1884 C6H12 (E)-hex-3-ene 1AGCi
1885 C6H12 (Z)-3-methylpent-2-ene 1AC1
1886 C6H12 (Z)-hex-2-ene 1AC1
1887 C6H12 (Z)-hex-3-ene 1AC2
1888 C6H12 2,3-dimethylbut-1-ene 1A'C2
1889 C6H12 Cyclohexane 1A1gChair
1890 C6H12 Cyclohexane 1Atwist boat
1891 C6H12 Cyclopentane, methyl- 1AC1
1892 C6H12 Ethylcyclobutane 1AC1
1893 C6H12 hex-1-ene 1A'Cs
1894 C6H14 Butane, 2,2-dimethyl- 1A'C1
1895 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1896 C6H14 Hexane 1AgC2h
1897 C6H14 Pentane, 2-methyl- 1AC1
1898 C6H14 Pentane, 3-methyl- 1A'Cs
1899 C4N2 2-Butynedinitrile 1ΣgD∞h
1900 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1901 C4H2N2 Fumaronitrile 1AgC2h
1902 C2H2N4 sym-tetrazine 1AgD2h
1903 C3H3N3 1,3,5-Triazine 1A1'D3h
1904 CH3N5 5-Aminotetrazole 1AC1
1905 C4H4N2 1,3-Diazine 1A1C2v
1906 C4H4N2 Pyrazine 1AgD2h
1907 C4H4N2 Pyridazine 1A1C2v
1908 C4H4N2 Succinonitrile 1AgC2h
1909 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1910 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1911 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1912 C5H5N Pyridine 1A1C2v
1913 B3N3H6 borazine 1A1'D3h
1914 C6H6 Fulvene 1A1C2v
1915 C5H6N+ Pyridinium 1A1C2v
1916 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1917 C5H7N (E)-2-Pentenenitrile 1A'Cs
1918 C5H7N (E)-3-Pentenenitrile 1AC1
1919 C5H7N (Z)-2-Pentenenitrile 1AC1
1920 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1921 C5H7N Cyclobutanecarbonitrile 1A'Cs
1922 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1923 C5H9N Butanenitrile, 2-methyl- 1AC1
1924 C5H9N Pentanenitrile 1A'Cs
1925 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1926 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1927 C5H11N Cyclopentanamine 1A'Cs
1928 C5H11N Piperidine 1A'NH equatorial
1929 C5H11N Piperidine 1A'NH axial
1930 C4H12N2 1,2-Butanediamine 1AC1
1931 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1932 Na2CO3 Sodium Carbonate 1A1C2v
1933 C2O4-- oxalate anion 1A1D2d
1934 MgSO4 Magnesium Sulfate 1A1C2v
1935 N2O4 Dinitrogen tetroxide 1AgD2d
1936 C3H2O3 vinylene carbonate   
1937 C2H2O4 Oxalic Acid 1AgC2h
1938 C2H3NO3 Oxamic acid 1A'H out
1939 C2H3NO3 Oxamic acid 1A'H in
1940 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1941 C2H4N2O2 Oxalamide 1AgC2h
1942 C2H4N2S2 Ethanedithioamide 1AGC2h
1943 C2H4CO3 Ethylene carbonate 1A1C2v
1944 C2H4CO3 Ethylene carbonate 1AC2
1945 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1946 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1947 C2H4O4 Formic acid dimer 1AGC2h
1948 C4H5NO 3-Methylisoxazole 1AC1
1949 C4H5NO Isoxazole, 5-methyl- 1AC1
1950 C4H5NS 4-Methylthiazole 1AC1
1951 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1952 C5H6O 2H-Pyran   
1953 C5H6O 2-methylfuran 1A'Cs
1954 C5H6O 3-Methylfuran 1A'Cs
1955 C5H6O Pentadienal   
1956 C5H6S Thiophene, 2-methyl- 1A'Cs
1957 C5H6S Thiophene, 3-methyl- 1A'Cs
1958 C4H6O2 γ–Butyrolactone 1AC1
1959 C4H6O2 2,3-Butanedione 1AgC2h
1960 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1961 C4H6O2 Crotonic Acid 1A'Cs
1962 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1963 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1964 C4H6OS Vinyl sulfoxide 1A'Cs
1965 CH6N4S Carbonothioic dihydrazide 1AC2
1966 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1967 C2H6N2O2 Dimethylnitroamine 1AC1
1968 C3H6O3 1,3,5-Trioxane 1A1C1
1969 C3H6S3 1,3,5-Trithiane 1A1C3v
1970 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1971 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1972 C4H7NO 2-Pyrrolidinone 1AC1
1973 C4H7NO Ethoxyacetonitrile 1A'Cs
1974 C4H7NO Methacrylamide 1AC1
1975 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1976 C3H7ONO Propyl nitrite 1A'Cs
1977 C3H7ONO Propyl nitrite 1AC1
1978 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1979 CH3CH(NH2)COOH Alanine 1AC1
1980 CH3NHCH2COOH Sarcosine 1AC1
1981 NH2CH2CH2COOH β–alanine 1AC1
1982 NH2COOC2H5 Urethane 1AC1
1983 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1984 C5H8O Cyclopentanone 1AC2
1985 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1986 C5H8O Methyl cyclopropyl ketone 1A'Cs
1987 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1988 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1989 NH2CONHC2H5 Urea, ethyl- 1AC1
1990 C4H8O2 1,3-Dioxane 1A'Cs
1991 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1992 C4H8O2 1,4-Dioxane 1AgC2h
1993 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1994 C4H8O2 Ethyl acetate 1A'Cs
1995 C4H8OS s-Ethyl thioacetate 1AC1
1996 C3H8O3 1,2,3-Propanetriol 1AC1
1997 C3H8O2S (Methylsulfonyl)ethane 1AC1
1998 C4H9NO Butanamide 1AC1
1999 C4H9NO Propanamide, 2-methyl- 1AC1
2000 C5H10O 2-Butanone, 3-methyl- 1AC1
2001 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2002 C5H10O 2-methylbutyraldehyde 1AC1
2003 C5H10O 3-Pentanone 1A1C2v
2004 C5H10O Cyclopentanol 1AC1
2005 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2006 C5H10O Pentanal 1A'C1
2007 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2008 C5H10S 3-Ethylthio-1-propene 1A'C1
2009 C5H10S Cyclopentanethiol 1AC1
2010 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2011 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2012 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2013 C4H10O2 1,3-Butanediol 1AC1
2014 C4H10O2 1,4-Butanediol 1AgC2h
2015 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2016 C4H10OS Diethyl sulfoxide 1AC1
2017 C4H10S2 1,4-Butanedithiol 1AgC2h
2018 C4H11NO Diethylhydroxylamine 1A'Cs
2019 C5H12O 1-Butanol, 2-methyl- 1AC1
2020 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2021 C5H12O 1-Pentanol 1A'Cs
2022 C5H12O 2-Butanol, 3-methyl- 1AC1
2023 C5H12O 2-Pentanol 1AC1
2024 C5H12O 3-Pentanol 1AC1
2025 C5H12O Butane, 1-methoxy- 1A'Cs
2026 C5H12O Propane, 1-ethoxy- 1A'Cs
2027 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2028 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2029 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2030 C5H12S 1-Pentanethiol 1A'C1
2031 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2032 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2033 C5H12S Butane, 1-(methylthio)- 1A'Cs
2034 C5H12S Ethyl propyl sulfide 1A'Cs
2035 C5H12S Propane, 2-(ethylthio)- 1A'C1
2036 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2037 C4F2 difluorobutadiyne   
2038 ClCOClCO Oxalyl chloride 1AGC2h
2039 CF3CN Acetonitrile, trifluoro- 1A1C3v
2040 B2F4 Diboron tetrafluoride 1A1D2d
2041 B2Cl4 Diboron tetrachloride 1A1D2
2042 C2F4 Tetrafluoroethylene 1AgD2h
2043 C2ClF3 Ethene, chlorotrifluoro-   
2044 CF2CCl2 difluorodichloroethylene 1A1C2v
2045 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2046 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2047 C2Cl4 Tetrachloroethylene 1AgD2h
2048 C2Br4 tetrabromoethene   
2049 CF3OF Trifluoromethylhypofluorite 1A'Cs
2050 SiF5- silicon pentafluoride anion   
2051 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2052 PF5 Phosphorus pentafluoride 1A1'D3h
2053 AsF5 Arsenic pentafluoride 1A1'D3h
2054 PCl5 Phosphorus pentachloride 1A1'C4v
2055 SF5 Sulfur pentafluoride 2A1C4v
2056 SF5+ pentafluoro sulfur cation 1A1'D3h
2057 BrF5 bromine pentafluoride 1A1C4v
2058 ClF5 chlorinepentafluoride 1A1C4v
2059 IF5 pentafluoroiodine   
2060 CF3CHO trifluoroacetaldehyde 1A'Cs
2061 CCl3CHO trichloroacetaldehyde 1A'Cs
2062 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2063 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2064 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2065 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2066 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2067 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2068 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2069 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2070 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2071 CF3COOH trifluoroacetic acid 1A'Cs
2072 C4H3ClO Furan, 2-chloro 1A'Cs
2073 C4H3ClO Furan,3-chloro 1A'Cs
2074 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2075 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2076 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2077 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2078 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2079 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2080 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2081 C5H11Cl Pentane, 1-chloro- 1A'Cs
2082 C4H8O2 Butanoic acid 1AC1
2083 C6H5CH2 benzyl radical 2B1Cs
2084 C7H7 cycloheptatrienyl radical 2A2C2v
2085 C7H7+ cycloheptatrienyl cation 1A1'D7h
2086 C7H8 Norbornadiene 1A1C2v
2087 C7H12 Norbornane 1A1C2v
2088 C7H14 cycloheptane 1AC2
2089 C7H16 2-methylhexane 1AC1
2090 C7H16 3-methylhexane 1AC1
2091 C7H16 heptane 1A1C2v
2092 CH(CN)3 tricyanomethane   
2093 HN=C=C(CN)2 Dicyanoketenimine   
2094 C6H5NH2 aniline 1A'Cs
2095 C6H13N cyclohexanamine 1AC1
2096 C6H15N triethylamine 1AC3
2097 N2O5 Dinitrogen pentoxide 1A'Cs
2098 C4H2O3 Maleic Anhydride 1A1C2v
2099 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2100 C5H4O2 furfural 1A'OCCO cis
2101 C5H4O2 furfural 1A'OCCO trans
2102 C6H5OH phenol 1A'Cs
2103 C6H6O 2,5-Cyclohexadienone 1A1C2v
2104 HO2CCHNH2CH2OH Serine 1AC1
2105 C5H8O2 Acetylacetone 1AC2
2106 C7H10 Norbornene   
2107 C6H10O cyclohexanone 1A'Cs
2108 C6H12O Oxepane   
2109 C3H7OC3H7 di-n-propyl ether 1A1C2v
2110 C3H7OC3H7 di-n-propyl ether 1AC2
2111 F2CCCF2 tetrafluoroallene   
2112 CF3COO- trifluoro acetate anion 1A'Cs
2113 CF3COF trifluoroacetyl fluoride 1A'Cs
2114 PF6 Hexafluorophosphate neutral 2B2C2v
2115 PF6- Hexafluorophosphate ion 1A1GOh
2116 SF6 Sulfur Hexafluoride 1A1GOh
2117 SeF6 Selenium hexafluoride 1A1GOh
2118 SF5Cl sulfur chloropentafluoride 1A1C4v
2119 CF3CHF2 pentafluoroethane 1A'Cs
2120 C6H5F Fluorobenzene 1A1C2v
2121 C6H5Cl chlorobenzene 1A1C2v
2122 C6H5Br bromobenzene 1A1C2v
2123 C8H6 Calicene 1A1C2v
2124 C6H5CCH phenylacetylene 1A1C2v
2125 C8H6 benzocyclobutadiene 1A1C2v
2126 C8H6 Pentalene 1AgC2h
2127 C6H5CHCH2 Styrene 1A'Cs
2128 C8H8 cubane 1A1GOh
2129 C8H8 cyclooctatetraene 1A1D2d
2130 C6H5CH2CH3 Ethylbenzene 1A'Cs
2131 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2132 C8H14 Bicyclo[2.2.2]octane 1A1D3
2133 C8H16 cyclooctane 1A1D4d
2134 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2135 C8H18 Octane 1AGC2h
2136 C6H5CN phenyl cyanide 1A1C2v
2137 C6H12N2 Triethylenediamine 1A1'D3h
2138 C6H12N2 Triethylenediamine 1A1D3
2139 S4N4 Tetrasulfur tetranitride   
2140 S8 Octasulfur 1A1D4d
2141 C6H4O2 parabenzoquinone 1AgD2h
2142 C6H5CHO benzaldehyde 1A'Cs
2143 C6H5OCH3 Anisole 1A'Cs
2144 C5H9NO2 Proline 1AC1
2145 C6H12O2 Methyl pivalate 1AC1
2146 C6H12O2 Hexanoic acid 1A1Cs
2147 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2148 C4F4 tetrafluorcyclobutadiene 1AGC2h
2149 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2150 CF3CF2Cl pentafluorochloroethane 1A'Cs
2151 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2152 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2153 C2F6 hexafluoroethane 1A1gD3d
2154 C2Cl6 hexachloroethane 1A1gD3d
2155 C6H4F2 orthodifluorobenzene 1A1C2v
2156 C6H4F2 1,4-difluorobenzene 1AgD2h
2157 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2158 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2159 C6H4Cl2 1,4-dichlorobenzene   
2160 C6H5NO nitrosobenzene 1A'Cs
2161 C9H8 Indene 1A'Cs
2162 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2163 C9H12 n-propyl benzene 1A'Cs
2164 C9H20 Nonane 1A1C2v
2165 C(CN)4 tetracyanomethane 1A1Td
2166 C5H4N4 purine 1ACs
2167 C8H7N Indole 1A'Cs
2168 C3H3N3O3 cyanuric acid 1A1'D3h
2169 C6H5NO2 Nitrobenzene 1A1C2v
2170 C6H5COOH benzoic acid 1A'Cs
2171 CH3COC6H5 acetophenone 1AC1
2172 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2173 C3F6 hexafluoropropene   
2174 C6H3F3 Benzene trifluoride 123 1A1C2v
2175 C8H18O 1-Octanol   
2176 C10H8 Azulene 1A1C2v
2177 C10H8 naphthalene 1AgD2h
2178 C10H10 bullvalene   
2179 C10H16 adamantane 1A1Td
2180 C6N4 Tetracyanoethylene 1AGD2h
2181 C10H22 Decane 1AGC2h
2182 C4F6 perfluorobutadiene 1AgC2h
2183 C4F6 perfluorobutadiene 1AC2
2184 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2185 C3F8 perfluoropropane 1A1C2v
2186 Fe(CO)5 Iron pentacarbonyl 1A1C4v
2187 Fe(CO)5 Iron pentacarbonyl 1A1'D3h
2188 B12H12-- Dodecahydrododecaborate(2-)   
2189 C12H8 biphenylene 1AgD2h
2190 C12H10 biphenyl 1AD2
2191 C12H10 Heptalene 1AC2
2192 C6H12O6 Inositol 1A1GD3d
2193 C6F6 hexafluorobenzene 1A1GD6h
2194 S2F10 disulphur decafluoride   
2195 C13H10 Fluorene   
2196 C14H10 Anthracene 1AgD2h
2197 C14H14 Bibenzyl 1AC2
2198 C12H10N2 azobenzene 1AGC2h
2199 C6H5COC6H5 benzophenone 1AC2
2200 C16H10 Pyrene 1AgD2h
2201 C19H16 Triphenylmethane 1AC3
2202 C24H12 Coronene 1A1GD6h
2203 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 Sn Tin atom sn  
9 Sn+ Tin cation sn+  
10 SnH4 Stannane snh4  
11 Sb Antimony atom sb  
12 SbH Antimony monohydride sbh  
13 SbH3 Stibine sbh3  
14 Cr Chromium atom cr  
15 Te Tellurium atom te  
16 Te+ Tellurium atom cation te+  
17 TeH Telluryl radical teh  
18 H2Te Hydrogen Telluride h2te  
19 Mn Manganese atom mn  
20 I- Iodine atom anion iodine-  
21 I+ Iodine atom cation iodine+  
22 Fe Iron atom fe  
23 Xe Xenon atom xe  
24 XeH+ Xenon, protonated xeh+  
25 Co Cobalt atom cobalt  
26 Ni Nickel atom ni  
27 TiN Titanium mononitride tin  
28 SbN Antimony nitride sbn  
29 PS+ phosphorus monosulfide cation ps+  
30 TeO Tellurium monoxide teo  
31 Te2 Tellurium diatomic te2  
32 H2ONH3 Water Ammonia Dimer h2onh3  
33 KI Potassium Iodide ki  
34 ZnF- Zinc monofluoride anion znf-  
35 ZnF+ Zinc monofluoride cation znf+  
36 AlI Aluminum monoiodide ali  
37 SbF Antimony monofluoride sbf  
38 SbCl Antimony monochloride sbcl  
39 IO Iodine monoxide io  
40 HOI Hypoiodous acid hoi  
41 FHF Hydrogen difluoride fhf  
42 SiH3I Silyl Iodide sih3i  
43 CuCN Copper cyanide cucn  
44 HCNN diazomethyl radical hcnn  
45 NH2BHNH2 diaminoborane nh2bhnh2  
46 NH2CH2NH3+ diaminoethane, protonated pdam  
47 SCTe Carbon sulfide Telluride scte  
48 TeO2 Tellurium Dioxide teo2  
49 CS2H+ Carbon disulfide, protonated cs2h+  
50 HNNO nitrosoazane hnno  
51 CH3CO- Acetyl anion ch3co-  
52 NH3CHO+ Formamide, N-Protonated nh3cho+  
53 H2OH2CO water formaldehyde dimer h2oh2co  
54 CH3OHH2O methanol water dimer ch3ohh2o  
55 H2OCH3OH water methanol dimer h2och3oh  
56 INO Nitrosyl iodide ino  
57 I3- triiodide i3-  
58 CH2ClI chloroiodomethane ch2cli  
59 CH2BrI bromoiodomethane ch2bri  
60 CH2CHF+ fluoroethene cation ch2chf+  
61 C2H3I Vinyl iodide c2h3i  
62 CH3SiFH2 fluoromethylsilane ch3sifh2  
63 XeF2 Xenon difluoride xef2  
64 B(CH3)3 trimethylborane bme3  
65 SiH(CH3)3 trimethylsilane trimsi  
66 C3H7N Azetidine azet  
67 Li2O2 dilithium dioxide li2o2  
68 TeO3 Tellurium trioxide teo3  
69 C2H2CO cyclopropenone c2h2co  
70 HCCCHO 2-propynal hcccho  
71 C2H2O2+ Ethanedial cation c2h2o2+  
72 H2CS3 thiocarbonic acid h2cs3  
73 C3H4O 2-Propyn-1-ol c107197  
74 C3H4O Methylketene c6004440  
75 NH2CONH2+ Urea cation urea+  
76 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
77 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
78 HCOOHH2O Formic acid water dimer hcoohh2o  
79 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
80 CH3COHCH3+ acetone, protonated acetoneh+  
81 H2OCH3OCH3 water dimethylether dimer h2och3och3  
82 Na2F2 Sodium Fluoride Dimer na2f2  
83 AlBr3 Aluminum Bromide albr3  
84 ClO3 Chlorine trioxide clo3  
85 BrO3- Bromate anion bro3-  
86 SbF3 Antimony Trifluoride sbf3  
87 SbCl3 Antimony Trichloride sbcl3  
88 AsBr3 Arsenic tribromide asbr3  
89 IF3 iodone trifluoride if3  
90 CHF2I difluoroiodomethane chf2i  
91 CHFClI fluorochloroiodomethane chfcli  
92 CHCl2I dichloroiodomethane chcl2i  
93 CHI3 Iodoform chi3  
94 C2H2Br2 1,1-dibromoethene c2h2br2  
95 CH2FCHO Fluoroacetaldehyde ch2fcho  
96 CH2CFCH3 2-fluoropropene 2fpro  
97 C3H9O+ trimethyl oxonium cation c3h9o+  
98 C5H7 1,3-pentadienyl radical pdyl  
99 CH3CCCH2CH3 2-Pentyne 2pentyne  
100 C2H3N3 1H-1,2,4-Triazole c288880  
101 C4H5N 2H-pyrrole pyrrole2  
102 C4H5N 3H-pyrrole pyrrole3  
103 CH2CHCH2CN Allylcyanide ch2chch2cn  
104 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
105 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
106 CH3C(O)OO acetyl peroxy radical ch3coo2  
107 C4H4O+ Furan cation furan+  
108 C4H8O Furan, tetrahydro- thf  
109 C4H10O+ 1-Butanol cation butanol1+  
110 CCl4+ Carbon tetrachloride cation ccl4+  
111 CFClBrI fluorochlorobromoiodomethane cfclbri  
112 CF2I2 difluorodiiodomethane cf2i2  
113 CCl2I2 dichlorodiiodomethane ccl2i2  
114 CBr3I tribromoiododmethane cbr3i  
115 CI4 tetraiodomethane ci4  
116 SiI4 silicon tetraiodide sii4  
117 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
118 CHClCCHCl 1,3-dichloroallene chclcchcl  
119 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
120 NH3BCl3 Amminetrichloroboron nh3bcl3  
121 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
122 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
123 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
124 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
125 C4H9F 1-fluorobutane butaf1  
126 CH3CHFCH2CH3 2-fluorobutane butaf2  
127 XeF4 Xenon tetrafluoride xef4  
128 C6H6 3,4-Dimethylenecyclobutene cb34m  
129 C6H6+ Benzene cation c6h6+  
130 C6H8 1,3-Cyclohexadiene cyhexadiene13  
131 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
132 C6H12 2,3-dimethyl-but-2-ene tmeet  
133 C6H12 3-methylenepentane c760214  
134 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
135 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
136 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
137 C5H5N E-2,4-pentadienenitrile bdcn  
138 Li2CO3 Lithium Carbonate li2co3  
139 C4H4O2 2(5H)-Furanone furanone  
140 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
141 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
142 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
143 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
144 HCONH2CN2H4 formamide aminomethanimine dimer d13  
145 C5H12S 2-Butanethiol, 2-methyl- c1679090  
146 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
147 C2F4+ Tetrafluoroethylene cation c2f4+  
148 C2FCl3 fluorotrichloroethene c2fcl3  
149 SbCl5 Antimony pentachloride sbcl5  
150 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
151 C7H8 cycloheptatriene cht  
152 C7H8 Quadricyclane qucy  
153 C6H7N 2-Methylpyridine mp  
154 C5H5NO 2(1H)-Pyridinone c72762006  
155 C5H5NO 2(3H)-Pyridinone c9000048  
156 C5H5NO 2(5H)-Pyridinone c9000037  
157 C5H5NO 2-Pyridinol c109104  
158 C5H5NO 3(2H)-Pyridinone c9000004  
159 C5H5NO 3(4H)-Pyridinone c9000026  
160 C5H5NO 3(6H)-Pyridinone c9000015  
161 C5H5NO 3-Pyridinol c109002  
162 C5H5NO 4(1H)-Pryidinone c9000060  
163 C5H5NO 4(3H)-Pryidinone c9000059  
164 C5H5NO 4-Pyridinol c626642  
165 C6H6O 2,4-Cyclohexadienone c24599573  
166 C6H5SH Benzenethiol phsh  
167 C4H8O2S Sulfolane sulfolane  
168 CH(C2H3)3 trivinyl methane tvm  
169 C6H12O hexanal c6h12o  
170 CF3COCl trifluoroacetyl chloride cf3cocl  
171 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
172 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
173 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
174 CCl3CHCl2 pentachloroethane ccl3chcl2  
175 CH3C6H4CH3 meta-xylene mxylene  
176 CH3C6H4CH3 paraxylene pxylene  
177 C4O4-- squarate dianion c4o4--  
178 C4H4N2O2 Uracil uracil  
179 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
180 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
181 IF7 Iodine heptafluoride if7  
182 C6H4F2 metadifluorobenzene mdfb  
183 Fe(C5H5)2 ferrocene fecp2  
184 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
185 C12H8 Acenaphthylene acenaph  
186 C14H10 Phenanthrene phenanthrene  
187 C18H12 Tetracene tetracene