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Release 22May 2022
NIST Standard Reference Database 101
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III.F.1. (I.A.4.)

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

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He Helium atom   
13 He- Helium atom anion 2SKh
14 He+ Helium atom cation 2SKh
15 HeH+ Helium hydride 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 NaLi lithium sodium 1ΣC∞v
311 NaLi- lithium sodium anion 2ΣC∞v
312 NaLi+ lithium sodium cation 2ΣC∞v
313 LiK Lithium Potassium 1ΣC∞v
314 Na2 Sodium diatomic 1ΣgD∞h
315 Na2- sodium diatomic anion 2ΣuD∞h
316 Na2+ sodium diatomic cation 2ΣgD∞h
317 NaK Sodium Potassium 1ΣC∞v
318 NaK+ Sodium Potassium diatomic cation 1
319 K2 Potassium diatomic 1ΣgD∞h
320 Cu2 Copper 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 radical   
392 C2H- Ethynyl anion 1ΣC∞v
393 C2H+ Ethynyl cation 3ΠC∞v
394 C2H+ Ethynyl cation 1ΣC∞v
395 ZnCH2 Zinc methylene 3B1C2v
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 C2H5+ Ethyl cation 1A'Cs
432 C2H6 Ethane 1A1gD3d
433 C2H6 Ethane 1A1'D3h
434 C2H6+ ethane cation 2BgC2h
435 C2H6+ ethane cation 2AgCi
436 CH3SiH3 methyl silane 1A1C3
437 Si2H6 disilane 1EuD3d
438 GeH3CH3 methyl germane 1A1C3v
439 C2H7+ Ethane, protonated 1AC2
440 C2H7+ Ethane, protonated 1A1gD3d
441 LiN Lithium Nitride 3ΣC∞v
442 LiN Lithium Nitride 1ΣC∞v
443 LiN+ Lithium Nitride cation 4ΣC∞v
444 LiP Lithium monophosphide   
445 LiP Lithium monophosphide   
446 BeN Beryllium mononitride 4ΣC∞v
447 BeN Beryllium mononitride 2ΠC∞v
448 BeN- Beryllium mononitride anion 1ΣC∞v
449 BeN+ Beryllium mononitride cation 3ΣC∞v
450 BeN+ Beryllium mononitride cation 1ΣC∞v
451 MgN Magnesium Nitride   
452 MgN Magnesium Nitride   
453 BN- boron nitride anion 2ΣC∞v
454 AlN- aluminum mononitride anion 2ΣC∞v
455 AlN+ aluminum mononitride cation 2ΠC∞v
456 BP Boron monophosphide 3ΠC∞v
457 BP Boron monophosphide 1ΣC∞v
458 AlP Aluminum monophosphide 3ΣC∞v
459 AlP Aluminum monophosphide 3ΠC∞v
460 AlP Aluminum monophosphide 1ΣC∞v
461 GaN Gallium mononitride 3ΠC∞v
462 GaN Gallium mononitride 1ΣC∞v
463 GaP Gallium monophosphide 3ΣC∞v
464 GaP Gallium monophosphide 1ΣC∞v
465 GaAs Gallium arsenide 3Π 
466 GaAs Gallium arsenide 1Σ 
467 BN boron nitride 3ΠC∞v
468 BN boron nitride 1ΣC∞v
469 BN+ boron nitride cation 2ΠC∞v
470 AlN Aluminum nitride 3ΠiC∞v
471 AlN Aluminum nitride 1ΣC∞v
472 CN Cyano radical 2ΣC∞v
473 CN- cyanide anion 1ΣC∞v
474 CN+ Cyano cation 1ΣC∞v
475 CP Carbon monophosphide 2ΣC∞v
476 CP- carbon monophosphide anion 1ΣC∞v
477 CP+ carbon monophosphide cation 3ΣC∞v
478 CP+ carbon monophosphide cation 1ΣC∞v
479 SiN Silicon nitride 2ΣC∞v
480 SiN- silicon mononitride anion 1ΣC∞v
481 SiN+ silicon mononitride cation 3ΠC∞v
482 SiP Silicon monophosphide 2ΠC∞v
483 SiP- Silicon monophosphide anion 1ΣC∞v
484 SiP+ Silicon monophosphide cation 3ΣC∞v
485 SiP+ Silicon monophosphide cation 1ΣC∞v
486 N2 Nitrogen diatomic 1ΣgD∞h
487 N2 Nitrogen diatomic   
488 N2- nitrogen diatomic anion 2ΠgD∞h
489 N2+ diatomic nitrogen cation 2ΣgD∞h
490 PN Phosphorus mononitride 1ΣC∞v
491 PN- phosphorus nitride anion 2ΠC∞v
492 PN+ phosphorus nitride cation 2ΠC∞v
493 P2 Phosphorus diatomic 1ΣgD∞h
494 P2- phosphorus diatomic anion 2ΠgD∞h
495 P2+ phosphorus diatomic cation 2ΠUD∞h
496 AsN Arsenic mononitride 1ΣC∞v
497 AsP Arsenic monophosphide 1ΣC∞v
498 As2 Arsenic diatomic 1ΣgD∞h
499 HNB hydrogen nitrogen boron 2ΣC∞v
500 HNC hydrogen isocyanide 1ΣC∞v
501 HCN Hydrogen cyanide 1ΣC∞v
502 HCN- Hydrogen cyanide anion 2A'Cs
503 HCN+ hydrogen cyanide cation 2ΠC∞v
504 HNC+ hydrogen isocyanide cation   
505 HCP Phosphaethyne 1ΣC∞v
506 HCP+ Phosphaethyne cation   
507 NNH Dinitrogen monohydride 2A'Cs
508 NNH+ Dinitrogen monohydride cation 1ΣC∞v
509 HPO Hydrogen phosphorus oxide 1A'Cs
510 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
511 LiNH2 lithium amide   
512 HBNH Boranimine 1ΣC∞v
513 CNH2 Aminomethylidyne radical 2B2C2v
514 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
515 H2CN Dihydrogen cyanide radical 2B2C2v
516 H2CN+ hydrocyanonium cation 1A1C2v
517 HCNH methyleneazane 2A'CS cis
518 HCNH methyleneazane 2A'CS trans
519 HCNH+ N-protonated HCN 1ΣC∞v
520 H2NN Isodiazene   
521 N2H2 (E)-diazene 1AgC2h
522 N2H2 (Z)-Diazene 1A1C2v
523 N2H2+ trans-diazene cation 2AGC2h
524 CH2NH Methanimine 1A'Cs
525 CH2NH+ Methanimine cation   
526 CHNH2 aminomethylene   
527 CHNH2+ Aminocarbene cation   
528 CH2PH Phosphaethene 1A'Cs
529 BH2NH2 Boranamine   
530 CH2NH2+ methyleneamine cation 1A1C2v
531 N2H4 Hydrazine 1AC2
532 N2H4+ hydrazine cation 2AGC2h
533 P2H4 Diphosphine 1AC2
534 CH3NH2 methyl amine 1A'Cs
535 CH3NH2+ methyl amine cation 2A'Cs
536 CH3PH2 Methyl phosphine 1A'Cs
537 SiH3NH2 Silane, amino   
538 N2H5+ protonated hydrazine 1A'Cs
539 BH3PH3 borane phosphine   
540 BH3NH3 borane ammonia 1A1C3v
541 CH3NH3 methyl ammonium radical 2A1C3v
542 CH3NH3+ protonated methylamine 1A1C3v
543 CH3PH3+ methyl phosphine, protonated 1A1C3v
544 NH3NH3 Ammonia Dimer 1AgC2h
545 NH3NH3 Ammonia Dimer 1A'Cs
546 N2H7+ ammonia ammonium dimer   
547 LiO lithium oxide 2ΣC∞v
548 LiO- lithium oxide anion 1ΣC∞v
549 LiO- lithium oxide anion 3ΣC∞v
550 LiO+ lithium oxide cation 3ΣC∞v
551 LiO+ lithium oxide cation 1ΣC∞v
552 LiS Lithium monosulfide 2ΠC∞v
553 LiS+ Lithium sulfide cation 3ΣC∞v
554 NaO sodium monoxide 2ΣC∞v
555 NaO- sodium oxide anion 1ΣC∞v
556 NaO+ sodium oxide cation 3ΣC∞v
557 KO Potassium monoxide 2ΣC∞v
558 KO+ Potassium monoxide cation 3ΣC∞v
559 NaS Sodium sulfide 2ΠC∞v
560 CuO Copper Monoxide 2ΠC∞v
561 LiSe Lithium monoselenide   
562 BeO beryllium oxide 1ΣC∞v
563 BeO- Beryllium monoxide anion 2ΣC∞v
564 BeO+ Beryllium monoxide cation 2ΠC∞v
565 BeS beryllium sulfide 1ΣC∞v
566 MgO magnesium oxide 1Σ+C∞v
567 MgO- magnesium oxide anion 2ΣC∞v
568 MgO+ magnesium oxide cation 2ΠC∞v
569 CaO Calcium monoxide 1ΣC∞v
570 MgS magnesium sulfide 1ΣC∞v
571 MgS- magnesium sulfide anion 2ΣC∞v
572 MgS+ magnesium sulfide cation 2ΠC∞v
573 CaS Calcium sulfide 1ΣC∞v
574 ZnO zinc monoxide 1ΣC∞v
575 ZnS Zinc sulfide 1Σ+C∞v
576 BeS- Beryllium monosulfide anion 2ΣC∞v
577 BeS+ Beryllium monosulfide cation 2ΠC∞v
578 BO boron monoxide 2ΣC∞v
579 BO- boron monoxide anion 1ΣC∞v
580 AlO Aluminum monoxide 2ΣC∞v
581 AlO- Aluminum monoxide anion 1ΣC∞v
582 AlO+ aluminum monoxide cation 1ΣC∞v
583 BS boron sulfide 2ΣC∞v
584 BS- boron monosulfide anion 1ΣC∞v
585 BS+ boron monosulfide cation 1ΣC∞v
586 AlS Aluminum sulfide 2ΣC∞v
587 AlS- aluminum monosulfide anion 1ΣC∞v
588 AlS+ aluminum monosulfide cation 1ΣC∞v
589 ScO Scandium monoxide 2ΣC∞v
590 GaO Gallium monoxide 2ΣC∞v
591 GaS Gallium monosulfide   
592 BO+ boron monoxide cation 1ΣC∞v
593 CO Carbon monoxide 1ΣC∞v
594 CO Carbon monoxide 3ΠC∞v
595 CO- carbon monoxide anion 2ΠC∞v
596 CO+ carbon monoxide cation 2ΣC∞v
597 CS carbon monosulfide 1ΣC∞v
598 CS- carbon monosulfide anion 2ΠC∞v
599 CS+ carbon monosulfide cation 2ΣC∞v
600 SiO Silicon monoxide 1ΣC∞v
601 SiO- silicon monoxide anion 2ΠC∞v
602 SiO+ silicon monoxide cation 2ΣC∞v
603 SiS silicon monosulfide 1ΣC∞v
604 SiS- silicon monosulfide anion 2ΠC∞v
605 SiS+ silicon monosulfide cation 2ΣC∞v
606 TiO Titanium monoxide 3ΔC∞v
607 CSe Carbon monoselenide 1ΣC∞v
608 CSe- Carbon monoselenide anion 2ΠC∞v
609 CSe+ Carbon monoselenide cation 2ΣC∞v
610 GeO Germanium monoxide 1ΣC∞v
611 GeO+ Germanium monoxide cation 2ΣC∞v
612 GeS Germanium monosulfide 1ΣC∞v
613 SiSe Silicon Monoselenide   
614 SiSe+ Silicon Monoselenide cation   
615 GeSe Germanium monoselenide   
616 NO Nitric oxide 2ΠC∞v
617 NO- nitric oxide anion 3ΣC∞v
618 NO- nitric oxide anion 1ΔC∞v
619 NO+ nitric oxide cation 1ΣC∞v
620 NS Mononitrogen monosulfide 2ΠC∞v
621 NS- nitrogen sulfide anion 3ΣC∞v
622 NS- nitrogen sulfide anion 1ΣC∞v
623 NS+ nitrogen sulfide cation 1ΣC∞v
624 PO Phosphorus monoxide 2ΠC∞v
625 PO- phosphorus monoxide anion 3ΣC∞v
626 PO+ phosphorus monoxide cation 1ΣC∞v
627 PS phosphorus sulfide 2ΣC∞v
628 PS- phosphorus monosulfide anion 3ΣC∞v
629 PS- phosphorus monosulfide anion 1ΣC∞v
630 PS+ phosphorus monosulfide cation 1ΣC∞v
631 VO Vanadium monoxide 4Σ- 
632 AsO Arsenic monoxide 2ΠC∞v
633 NSe Nitrogen monoselenide 2ΠC∞v
634 AsS Arsenic monosulfide 2ΠC∞v
635 PSe Phosphorus monoselenide 2ΠC∞v
636 AsSe Arsenic monoselenide 2ΠC∞v
637 O2 Oxygen diatomic 3ΣgD∞h
638 O2 Oxygen diatomic 1ΔgD∞h
639 O2- oxygen diatomic anion 2ΠD∞h
640 O2-- dioxygen dianion   
641 O2+ diatomic oxygen cation 2ΠgD∞h
642 SO Sulfur monoxide 3ΣC∞v
643 SO Sulfur monoxide 1ΣC∞v
644 SO- sulfur monoxide anion 2ΠC∞v
645 SO+ sulfur monoxide cation 2ΠC∞v
646 S2 Sulfur diatomic 3ΣgD∞h
647 S2 Sulfur diatomic 1ΣD∞h
648 S2- sulfur diatomic anion 2ΠD∞h
649 S2+ sulfur diatomic cation 2ΠD∞h
650 SeO Selenium monoxide 3ΣC∞v
651 SeO Selenium monoxide 1?C∞v
652 SeO- selenium monoxide anion 2ΠC∞v
653 SeO+ selenium monoxide cation 2ΠC∞v
654 SeS Selenium monosulfide 3ΣC∞v
655 SeS+ selenium monosulfide cation 2ΠC∞v
656 TeO Tellurium monoxide   
657 Se2 Selenium diatomic 3ΣgD∞h
658 Se2 Selenium diatomic 1Σg+D∞h
659 Se2- selenium diatomic anion 2ΠD∞h
660 Se2+ selenium diatomic cation 2ΠgD∞h
661 Te2 Tellurium diatomic   
662 LiOH lithium hydroxide 1ΣC∞v
663 NaOH sodium hydroxide 1ΣC∞v
664 KOH Potassium hydroxide 1ΣC∞v
665 BeOH beryllium monohydroxide 2A'Cs
666 BeOH beryllium monohydroxide 2ΣC∞v
667 MgOH magnesium hydroxide 2A'Cs
668 CaOH Calcium monohydroxide 2Σ+C∞v
669 HBO Boron hydride oxide 1ΣC∞v
670 HBS hydrogen boron sulfide 1ΣC∞v
671 COH Hydroxymethylidyne   
672 COH+ Carbon Monoxide, protonated 1ΣC∞v
673 HCO Formyl radical 2A'Cs
674 HCO- formyl anion 1A'Cs
675 HCO+ Formyl cation 1ΣC∞v
676 HCS Thioformyl radical 2A'Cs
677 HCS- Thioformyl anion 1A'Cs
678 HCS+ Thioformyl cation 1ΣC∞v
679 HNO Nitrosyl hydride 1A'Cs
680 HNO- Nitrosyl hydride anion 2A"Cs
681 HNO+ Nitrosyl hydride cation 2A'Cs
682 NOH Hydroxyimidogen 3A"Cs
683 NOH+ O-protonated nitric oxide 2A'Cs
684 HNS Sulfur imide 1A'Cs
685 HNS- Sulfur imide anion 2ACs
686 HO2 Hydroperoxy radical 2A"Cs
687 HO2- Hydroperoxy anion 1A'Cs
688 HO2+ Hydroperoxy cation 3A"Cs
689 HO2+ Hydroperoxy cation 1A'Cs
690 HSO+ Sulfur Monoxide, S-protonated   
691 SOH Sulfur Hydroxide   
692 SOH+ Sulfur Monoxide, protonated   
693 HS2 Thiosulfeno radical 2A"Cs
694 H2CO Formaldehyde 1A1C2v
695 H2CO- formaldehyde anion 2A'Cs
696 H2CO- formaldehyde anion   
697 H2CO+ formaldehyde cation 2B2C2v
698 HOCH hydroxycarbene 1A'CS trans
699 HOCH hydroxycarbene 1A'CS cis
700 H2CS Thioformaldehyde 1A1C2v
701 H2CS- thioformaldehyde anion   
702 H2CS- thioformaldehyde anion   
703 H2CS+ thioformaldehyde cation 2B2C2v
704 H2CSe Selenoformaldehyde   
705 H2NO nitroxide 2B1C2v
706 H2NO nitroxide 2A'Cs
707 H2O2 Hydrogen peroxide 1AC2
708 H2O2 Hydrogen peroxide 1AgC2h
709 H2O2+ Hydrogen peroxide cation 2BgC2h
710 H2O2+ Hydrogen peroxide cation 2A1C2v
711 H2OO water oxide   
712 HOSH hydrogen thioperoxide   
713 H2S2 Disulfane 1AC2
714 H2S2+ hydrogen disulfide cation 2BgC2h
715 H2Se2 hydrogen diselenide   
716 CH2OH Hydroxymethyl radical 2AC1
717 CH2OH+ hydroxymethyl cation 1A'Cs
718 CH3O- methoxy anion 1A1C3v
719 CH3O+ Methoxy cation 3A1C3v
720 CH3S thiomethoxy 2A'C3v
721 H2CSH+ Thioformaldehyde, protonated 1A'Cs
722 NH2OH hydroxylamine 1A'Cs
723 NH2OH+ Hydroxylamine cation   
724 NH3O Ammonia Oxide 1A1C3v
725 H2POH Phosphinous acid 1A1'CS trans
726 H2POH Phosphinous acid 1A1'CS cis
727 H3PO Phosphine oxide 1A1C3v
728 NH2SH Thiohydroxylamine   
729 NH2SH Thiohydroxylamine   
730 NH3S sulfidoazane   
731 H3O2+ hydrogen peroxide, protonated 1A'Cs
732 CH3OH Methyl alcohol 1A'Cs
733 CH3OH- Methyl alcohol anion 2A'Cs
734 CH3OH- Methyl alcohol anion 2A'CS eclipsed
735 CH3OH+ Methyl alcohol cation 2A"Cs
736 CH3OH+ Methyl alcohol cation 2AC1
737 CH3SH Methanethiol 1A'Cs
738 CH3SH+ Methanethiol cation 2A"Cs
739 SiH3OH silanol   
740 CH3SeH Methane selenol 1A'Cs
741 NH2OH2+ protonated hydroxylamine   
742 NH3OH+ N-protonated hydroxylamine   
743 H2OH2O water dimer 1A'Cs
744 CH3OH2+ Methanol, protonated 1A'Cs
745 CH3SH2+ protonated methylsulfide 1A'Cs
746 H5O2+ Dihydroxonium ion 1AC2
747 LiF lithium fluoride 1ΣC∞v
748 LiCl lithium chloride 1ΣC∞v
749 LiCl- lithium chloride anion 2ΣC∞v
750 LiCl+ lithium chloride cation 2ΠC∞v
751 NaF sodium fluoride 1ΣC∞v
752 NaF- sodium fluoride anion 2ΣC∞v
753 NaF+ sodium fluoride cation 2ΣC∞v
754 KF Potassium Fluoride 1ΣC∞v
755 NaCl Sodium Chloride 1ΣC∞v
756 NaCl- sodium chloride anion 2ΣC∞v
757 NaCl+ sodium chloride cation 2ΠC∞v
758 KCl Potassium Chloride 1ΣC∞v
759 CuF Copper monofluoride 1ΣC∞v
760 LiBr Lithium Bromide 1ΣC∞v
761 LiBr- lithium bromide anion 2ΣC∞v
762 LiBr+ lithium bromide cation 2ΠC∞v
763 CuCl Copper monochloride 1ΣC∞v
764 NaBr Sodium Bromide 1ΣC∞v
765 NaBr- sodium bromide anion 2ΣC∞v
766 NaBr+ sodium bromide cation 2ΠC∞v
767 KBr Potassium Bromide 1ΣC∞v
768 LiI Lithium Iodide   
769 NaI Sodium Iodide   
770 LiF- lithium fluoride anion 2ΣC∞v
771 LiF+ lithium fluoride cation 2ΠC∞v
772 BeF Beryllium monofluoride 2ΣC∞v
773 BeF- Beryllium monofluoride anion 1ΣC∞v
774 BeF+ Beryllium monofluoride cation 1ΣC∞v
775 BeCl beryllium monochloride 2ΣC∞v
776 MgF Magnesium monofluoride 2ΣC∞v
777 MgF- magnesium fluoride anion 1ΣC∞v
778 MgF+ magnesium fluoride cation 1ΣC∞v
779 CaF Calcium monofluoride 2ΣC∞v
780 MgCl magnesium monochloride 2ΣC∞v
781 MgCl- magnesium monochloride anion 1ΣC∞v
782 MgCl+ magnesium monochloride cation 1ΣC∞v
783 CaCl calcium monochloride 2ΣC∞v
784 TiCl Titanium Monochloride 4ΣC∞v
785 ZnF Zinc monofluoride 2ΣC∞v
786 ZnCl Zinc monochloride 2ΣC∞v
787 CaBr Calcium monobromide   
788 BeCl- beryllium monochloride anion 1ΣC∞v
789 BeCl+ beryllium monochloride cation 1ΣC∞v
790 BF Boron monofluoride 1ΣC∞v
791 BF- Boron monofluoride anion 2ΠC∞v
792 BF+ Boron monofluoride cation 2ΣC∞v
793 AlF Aluminum monofluoride 1Σ+C∞v
794 AlF- Aluminum monofluoride anion 2ΠC∞v
795 AlF+ Aluminum monofluoride cation 2ΣC∞v
796 BCl boron monochloride 1ΣC∞v
797 BCl- boron monochloride anion 2ΠC∞v
798 BCl+ boron monochloride cation 2ΣC∞v
799 AlCl Aluminum monochloride 1ΣC∞v
800 AlCl- aluminum monochloride anion 2ΠC∞v
801 AlCl+ aluminum monochloride cation 2ΣC∞v
802 ScF Scandium monofluoride 1ΣC∞v
803 BBr Boron monobromide 1ΣC∞v
804 GaF Gallium monofluoride 1ΣC∞v
805 GaF+ Gallium monofluoride cation 2ΣC∞v
806 AlBr Aluminum monobromide   
807 GaCl Gallium monochloride 1ΣGC∞v
808 GaCl+ Gallium monochloride cation 2ΣC∞v
809 AlI Aluminum monoiodide   
810 GaBr Gallium monobromide   
811 CF Fluoromethylidyne 2ΠC∞v
812 CF- carbon monofluoride anion 3ΣC∞v
813 CF- carbon monofluoride anion 1ΣC∞v
814 CF+ carbon monofluoride cation 1ΣC∞v
815 CCl carbon monochloride 2ΠC∞v
816 CCl- carbon monochloride anion 3ΣC∞v
817 CCl+ carbon monochloride cation 1ΣC∞v
818 SiF silicon monofluoride 2ΠC∞v
819 SiF- silicon monofluoride anion 3ΣC∞v
820 SiF+ silicon monofluoride cation 1ΣC∞v
821 SiCl Clorosilylidyne 2ΠC∞v
822 SiCl- silicon monochloride anion 3ΣC∞v
823 SiCl+ silicon monochloride cation 1ΣC∞v
824 CBr Carbon monobromide 2ΠC∞v
825 GeF Germanium monofluoride 2ΠC∞v
826 GeF+ Germanium monofluoride cation 1ΣC∞v
827 GeCl Germanium monochloride 2ΠC∞v
828 GeCl+ Germanium monochloride cation   
829 SiBr Silicon monobromide 2ΠC∞v
830 SiBr+ Silicon monobromide cation   
831 NF nitrogen fluoride 3ΣC∞v
832 NF nitrogen fluoride 1ΣC∞v
833 NF- nitrogen monofluorine anion 2ΠC∞v
834 NF+ nitrogen monofluoirde cation 2ΠC∞v
835 NCl nitrogen monochloride 3ΣC∞v
836 NCl nitrogen monochloride 1ΣC∞v
837 NCl- nitrogen monochloride anion 2ΠC∞v
838 NCl+ nitrogen monochloride cation 2ΠC∞v
839 PF phosphorus monofluoride 3ΣC∞v
840 PF phosphorus monofluoride 1ΔC∞v
841 PF- phosphorus monofluoride anion 2ΠC∞v
842 PF+ phosphorus monofluoride cation 2ΠC∞v
843 PCl phosphorus chloride 3ΣC∞v
844 PCl phosphorus chloride 1ΣC∞v
845 PCl- phosphorus monochloride anion 2ΠC∞v
846 PCl+ phosphorus monochloride cation 2ΠC∞v
847 AsF Arsenic monofluoride 3ΣC∞v
848 AsF Arsenic monofluoride 1ΔC∞v
849 NBr nitrogen monobromide 3Σ-C∞v
850 AsCl Arsenic monochloride 3ΣC∞v
851 PBr Phosphorus monobromide   
852 FO Oxygen monofluoride 2ΠC∞v
853 FO- flourine oxide anion 1ΣC∞v
854 FO+ fluorine monoxide cation 3ΣC∞v
855 ClO Monochlorine monoxide 2ΠC∞v
856 ClO- chlorine monoxide anion 1ΣC∞v
857 ClO+ chlorine monoxide cation 3ΣC∞v
858 ClO+ chlorine monoxide cation 1ΣC∞v
859 SF Monosulfur monofluoride 2ΠC∞v
860 SF- sulfur monofluoride anion 1ΣC∞v
861 SF+ sulfur monofluoride cation 3ΣC∞v
862 SF+ sulfur monofluoride cation 1ΣC∞v
863 SCl sulfur monochloride 2ΠC∞v
864 SCl- sulfur monochloride anion 1ΣC∞v
865 SCl+ sulfur monochloride cation 3ΣgC∞v
866 SCl+ sulfur monochloride cation 1ΣC∞v
867 BrO Bromine monoxide 2ΠC∞v
868 BrO- Bromine monoxide anion 1ΣC∞v
869 BrO+ Bromine monoxide cation   
870 SeF Selenium monofluoride 2ΠC∞v
871 SBr Sulfur monobromide radical   
872 SBr+ Sulfur monobromide cation   
873 SeCl Selenium monochloride 2ΠC∞v
874 SeBr Selenium monobromide   
875 BrCl Bromine monochloride 1ΣC∞v
876 F2 Fluorine diatomic 1ΣgD∞h
877 F2- flourine diatomic anion 2ΣuD∞h
878 F2+ flourine diatomic cation 2ΠgD∞h
879 ClF Chlorine monofluoride 1Σ+C∞v
880 ClF- clorine monofluoride anion 2ΣC∞v
881 ClF+ clorine monofluoride cation 2ΠC∞v
882 Cl2 Chlorine diatomic 1ΣgD∞h
883 Cl2- chlorine diatomic anion 2ΣuD∞h
884 Cl2+ chlorine diatomic cation 2ΠgD∞h
885 BrF Bromine monofluoride 1ΣC∞v
886 BrF- bromine fluoride anion 2ΣC∞v
887 BrF+ bromine fluoride cation 2ΠC∞v
888 BrCl- bromine chloride anion 2ΣC∞v
889 BrCl+ bromine chloride cation 2ΠC∞v
890 IF Iodine monofluoride 1ΣC∞v
891 Br2 Bromine diatomic 1ΣgD∞h
892 Br2- bromine diatomic anion 2ΣuD∞h
893 Br2+ bromine diatomic cation 2ΠgD∞h
894 ICl Iodine monochloride 1ΣC∞v
895 IBr Iodine monobromide 1ΣC∞v
896 I2 Iodine diatomic 1ΣgD∞h
897 I2+ Iodine diatomic cation 2ΠgD∞v
898 HCF Fluoromethylene 1A'Cs
899 HCF Fluoromethylene 3A"Cs
900 HCCl Chloromethylene 1A'Cs
901 HCCl Chloromethylene 3A"Cs
902 HSiF fluorosilylene   
903 HSiCl Chlorosilylene   
904 HSiBr monobromosilylene   
905 CHBr bromomethylene 1A'Cs
906 CHBr bromomethylene 3A"Cs
907 HOF Hypofluorous acid 1A'Cs
908 DOCl Hypochlorous acid-d 1A'Cs
909 HOCl hypochlorous acid 1A'Cs
910 HOCl+ hypochlorous acid cation   
911 HOBr Hypobromous acid 1A'Cs
912 HOBr+ Hypobromous acid cation 2A"Cs
913 HOI Hypoiodous acid   
914 F2H+ Fluorine, protonated 1A'Cs
915 FHF- Hydrogen difluoride anion 1ΣgD∞h
916 ClFH+ Chlorine fluoride, F-protonated   
917 FClH+ Chlorine fluoride, Cl-protonated   
918 Cl2H+ Chlorine, protonated 1A'Cs
919 CH2Br bromomethyl radical 2A'Cs
920 CH2Br bromomethyl radical   
921 CH2F fluoromethyl radical 2ACs
922 CH2F+ fluoromethyl cation   
923 CH2Cl+ chloromethyl cation   
924 CH2Cl chloromethyl radical 2A'Cs
925 CH2Cl chloromethyl radical 2B1C2v
926 NH2F monofluoroamine 1A'Cs
927 NH2Cl chloramine 1A'Cs
928 H2F2 Hydrogen fluoride dimer 1AgCs
929 CH3F+ methyl fluoride cation   
930 CD3F methylfluoride-d3 1A1C3v
931 CH3F Methyl fluoride 1A1C3v
932 CD3Cl methyl chloride d3 1A1C3v
933 CH3Cl Methyl chloride 1A1C3v
934 CH3Cl+ Methyl chloride cation   
935 SiH3F monofluorosilane 1A1C3v
936 SiH3Cl chlorosilane 1A1C1
937 CH3Br methyl bromide 1A1C3v
938 GeH3F monofluorogermane   
939 GeH3Cl monochlorogermane   
940 SiH3Br bromosilane 1A1C3v
941 CH3I methyl iodide 1A1C3v
942 SiH3I Silyl Iodide   
943 NH3Cl+ protonated monochloroammonia   
944 CH3ClH+ methyl chloride, protonated   
945 NH4Cl Ammonium chloride   
946 LiNe+ Lithium Neon cation   
947 Ne2 Neon diatomic 1ΣgD∞h
948 Ne2+ Neon diatomic cation 2ΣuD∞h
949 Ar2 Argon diatomic 1SgD∞h
950 Ar2+ Argon diatomic cation 2ΣuD∞h
951 Li3 Lithium trimer 2B2C2v
952 Li3+ Lithium trimer cation 1A1'D3h
953 C3 carbon trimer 1ΣgD∞h
954 C3 carbon trimer 1A1C2v
955 C3+ carbon trimer cation 2ΣuD∞h
956 SiC2 Silicon dicarbide   
957 C3H3 cyclopropenyl radical 2A'Cs
958 C3H3 Propargyl radical 2B1Cs
959 C3H3- Propargyl anion 1A'Cs
960 C3H3+ Propargyl cation 1A1C2v
961 C3H4 cyclopropene 1A1C2v
962 CH2CCH2 allene 1A1D2d
963 CH3CCH propyne 1A'C3v
964 C3H5 Allyl radical 2A2C2v
965 C3H5+ Allyl cation 1A1C2v
966 CH3CHCH 1-propenyl radical 2A'Cs
967 Zn(CH3)2 dimethyl zinc 1A1GD3d
968 C3H6 Cyclopropane 1A1'D3h
969 CH2CHCH3 Propene 1A'Cs
970 C3H7 n-Propyl radical 2A"C1
971 C3H7+ cyclopropane, protonated   
972 CH3CHCH3 Isopropyl radical 2AC2
973 CH3CHCH3+ Isopropyl cation 1AC2
974 C3H8 Propane 1A1C2v
975 SiH2(CH3)2 dimethylsilane 1A1C2v
976 Si3H8 trisilane   
977 LiCN lithium cyanide 1ΣC*V LiCN
978 LiCN lithium cyanide 1A'Cs
979 LiCN lithium cyanide 1ΣC*V LiNC
980 NaCN Sodium Cyanide 1ΣC∞v
981 NaCN Sodium Cyanide 1ACs
982 NaCN Sodium Cyanide 1ΣC∞v
983 KCN Potassium cyanide 1ΣC∞v
984 KCN Potassium cyanide 1ΣC∞v
985 KCN Potassium cyanide 1A'Cs
986 ZnCN Zinc monocyanide 2ΣC∞v
987 ZnNC Zinc isocyanide 2ΣC∞v
988 AlCN Aluminum monocyanide   
989 AlNC Aluminum isocyanide   
990 CN2 3H-Diazirin-3-ylidene 1A1C2v
991 CNN Diazocarbene   
992 NCN Cyanoimidogen 3ΣgD∞h
993 NCN Cyanoimidogen 1ΣgD∞h
994 N3 azide radical 2ΠgD∞h
995 N3- azide anion 1ΣGD∞h
996 N3+ azide cation 3ΣgD∞h
997 N3+ azide cation 3ΣC∞v
998 HCCN cyanomethylene 3A"Cs
999 HCCN cyanomethylene 3ΣC∞v
1000 HCCN cyanomethylene   
1001 HN3 hydrogen azide 1A'Cs
1002 HN3+ Hydrazoic acid cation   
1003 HNCNH diiminomethane 1AC2
1004 CH2N2 diazirine 1A1C2v
1005 CH2NN diazomethane 1A1C2v
1006 NH2CN cyanamide 1A1C2v
1007 HNNNH+ 1,2-Triazadienium   
1008 NH2NN+ hydrazoic acid, protonated   
1009 CH3CN Acetonitrile 1A1C3v
1010 CH3CN- acetonitrile anion 2EC3v
1011 CH3CN- acetonitrile anion 2A'Cs
1012 CH3CN+ Acetonitrile cation 2EC3v
1013 CH3CN+ Acetonitrile cation 2A"Cs
1014 CH3NC methyl isocyanide 1A1C3v
1015 CHNCH2 2H-Azirine   
1016 CHNHCH 1H-Azirine   
1017 H2CCNH Ethenimine   
1018 H2CNCH methyleneaminomethylene   
1019 HCCNH2 Ethynamine   
1020 HCNCH2+ 2H-Azirine cation   
1021 HNCNH2+ diiminomethane, protonated 1A'Cs
1022 NCNH3+ Cyanamide, protonated 1A1C3v
1023 NH2CNH+ cyanamide, cn protonated   
1024 NH3CN+ cyanamide, amine protonated   
1025 CH2CHNH vinylazine 2A"CS cis
1026 CH2CHNH vinylazine 2A"CS trans
1027 CH3CHN methylmethaniminyl radical 2A'Cs
1028 NHCHNH2 aminomethanimine 1AC1
1029 C2H5N Aziridine 1A'C1
1030 CH2CHNH2 aminoethene 1AC1
1031 CH2NCH3 N-methylmethanimine 1A'Cs
1032 CH3CHNH ethanimine 1A'CS NH up
1033 CH3CHNH ethanimine 1A'CS NH down
1034 C2H5NH+ Protonated Aziridine 1A1C2v
1035 C2H6N+ aziridine, protonated 1A1C2v
1036 NH2CH2NH2 diaminomethane 1A1C2v
1037 CH3CH2NH2 Ethylamine 1A'Cs
1038 CH3CH2NH2 Ethylamine   
1039 CH3NHCH3 Dimethylamine 1A'Cs
1040 CH3PHCH3 dimethylphosphine 1A'Cs
1041 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1042 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1043 Li2O dilithium oxide 1ΣgD∞h
1044 Li2O+ dilithium oxide cation 2ΠD∞h
1045 Li2S dilithium sulfide 1ΣGD∞h
1046 Li2S dilithium sulfide 1A1C2v
1047 Na2O disodium monoxide 1ΣgLinear
1048 Na2O disodium monoxide 1A1C2v
1049 Na2S Sodium sulfide   
1050 Na2S Sodium sulfide   
1051 LiO2 Lithium dioxide   
1052 NaO2 Sodium superoxide   
1053 CCO Dicarbon monoxide 3ΣC∞v
1054 CCO Dicarbon monoxide 1ΠC∞v
1055 CNO- fulminate 1ΣC∞v
1056 NCO isocyanato radical 2ΠC∞v
1057 NCO- cyanate 1ΣC∞v
1058 SCN thiocyanato radical 2ΠC∞v
1059 SCN- thiocyanide anion 1ΣC∞v
1060 BO2 Boron dioxide 2A'D∞h
1061 BO2- Boron dioxide anion 1ΣgD∞h
1062 BO2+ Boron dioxide cation 3ΣgD∞h
1063 N2O Nitrous oxide 1ΣC∞v
1064 N2O- Nitrous oxide anion 2A'Cs
1065 N2O+ Nitrous oxide cation 2ΠC∞v
1066 NNS Nitrogen sulfide 1ΣC∞v
1067 PPO Phosphorus oxide phosphide 1ΣC∞v
1068 CO2 Carbon dioxide 1ΣgD∞h
1069 CO2- Carbon dioxide anion 2A1C2v
1070 CO2+ Carbon dioxide cation 2ΠgD∞h
1071 CO2+ Carbon dioxide cation 2ΠC∞v
1072 OCS Carbonyl sulfide 1ΣC∞v
1073 OCS+ Carbonyl sulfide cation 2ΠC∞v
1074 SiO2 silicon dioxide 1ΣgD∞h
1075 CS2 Carbon disulfide 1ΣgD∞h
1076 CS2- Carbon disulfide anion 2A1C2v
1077 CS2+ Carbon disulfide cation 2ΠD∞h
1078 TiO2 Titanium dioxide 1A1C2v
1079 SiS2 Silicon disulfide 1ΣGD∞h
1080 GeO2 Germanium dioxide 1ΣgD∞h
1081 OCSe Carbonyl selenide 1ΣC∞v
1082 SCSe Carbon sulfide selenide   
1083 GeS2 Germanium disulfide 1ΣGD∞h
1084 CSe2 Carbon diselenide 1A1D∞h
1085 SCTe Carbon sulfide Telluride   
1086 NO2 Nitrogen dioxide 2A1C2v
1087 NO2- Nitrogen dioxide anion 1A1C2v
1088 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1089 NSO sulfinyl amidogen   
1090 PO2 Phosphorus dioxide 2A1C2v
1091 PO2- Phosphorus dioxide anion 1A1C2v
1092 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1093 SNO Nitrogen oxide sulfide   
1094 AsO2 Aresenic dioxide 2A1C2v
1095 O3 Ozone 1A1Cs
1096 O3- Ozone anion 2B1C2v
1097 O3+ Ozone cation 2A1C2v
1098 SO2 Sulfur dioxide 1A1C2v
1099 SO2- Sulfur dioxide anion 2B1C2v
1100 SO2+ Sulfur dioxide cation 2A1C2v
1101 SSO Disulfur monoxide 1A'Cs
1102 S3 Sulfur trimer 1A1C2v
1103 S3 Sulfur trimer   
1104 S3- Sulfur trimer anion 2B1C2v
1105 S3+ Sulfur trimer cation 2B2C2v
1106 SeO2 Selenium dioxide 1A1C2v
1107 SeO2+ Selenium dioxide cation 2A1C2v
1108 TeO2 Tellurium Dioxide   
1109 HCCO ketenyl radical 2ΠC∞v
1110 HCCO ketenyl radical 2A"Cs
1111 HCNO fulminic acid 1ΣC∞v
1112 HCNO fulminic acid 1A'Cs
1113 HNCO Isocyanic acid 1A'Cs
1114 HOCN cyanic acid 1A'Cs
1115 HNCS Isothiocyanic acid   
1116 HNCS Isothiocyanic acid   
1117 HSCN thiocyanic acid 1A'Cs
1118 HCO2- formate anion 1A1C2v
1119 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1120 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1121 HCOO formate neutral radical 2A'Cs
1122 HOCO Hydrocarboxyl radical 1A'cis
1123 HOCO Hydrocarboxyl radical 1A'trans
1124 HOCO+ Hydrocarboxyl cation 1A'Cs
1125 HNO2 Nitrous acid 1A'Cs
1126 HNO2+ nitrous acid cation 2A'Cs
1127 O3H+ protonated ozone 1A'Cs
1128 O3H+ protonated ozone   
1129 SO2H+ protonated sulfur dioxide 1A'Cs
1130 C2H2O Oxirene 1A1C2v
1131 CH2CO Ketene 1A1C2v
1132 CH2CO+ Ketene cation 2B1C2v
1133 HCCOH ethynol 1A'Cs
1134 CH2CS Thioketene   
1135 Be(OH)2 Beryllium hydroxide   
1136 Be(OH)2 Beryllium hydroxide   
1137 Be(OH)2 Beryllium hydroxide   
1138 Mg(OH)2 Magnesium dihydroxide 1AC2
1139 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1140 NH2NO Nitrosamide 1AC1
1141 CH2O2 Dioxirane 1A1C2v
1142 H2COO Dioxymethyl radical 2A'Cs
1143 H2COO+ dioxymethyl cation 2A'Cs
1144 HCOOH Formic acid 1A'Cs
1145 HCOOH Formic acid   
1146 H2O3 Hydrogen trioxide 1AC2
1147 HSSSH trisulfane 1AC2
1148 HSSSH trisulfane 1A'Cs
1149 NaOCH3 Sodium methoxide 1A1C3v
1150 CH2BOH hydroxy(methylene)borane 1A'Cs
1151 BH3CO Borane carbonyl 1A1C3v
1152 CH3BO Borane, methyloxo- 1A1C3v
1153 CH2CHO Vinyloxy radical 2A"Cs
1154 CH2COH+ ketene, protonated   
1155 CH3CO Acetyl radical 2A'Cs
1156 CH3CO+ acetyl cation 1A1C3v
1157 CH2NOH formaldoxime 1A'Cs
1158 CH3NO nitrosomethane 1A'Cs
1159 CHONH2 formamide 1A'Planar
1160 CHONH2 formamide 1ANon-Planar
1161 CNOH3 1,2-oxaziridine 1AC1
1162 HOCHNH hydroxymethylimine 1A'CS H all up
1163 HOCHNH hydroxymethylimine 1A'CS OH down
1164 HOCHNH hydroxymethylimine 1A'CS CH up
1165 CHSNH2 thioformamide   
1166 NHCHSH Methanimidothioic acid   
1167 CH2OOH CH2OOH radical 2AC1
1168 CH3OO methylperoxy radical 2A"Cs
1169 CH3OO- methylperoxy anion 1A'Cs
1170 CH3OO+ methylperoxy cation 1A'Cs
1171 C2H4O Ethylene oxide 1A1C2v
1172 C2H4O+ ethylene oxide cation   
1173 CH2CHOH ethenol 1A'Cs
1174 CH3CHO Acetaldehyde 1A'Cs
1175 CH3CHO+ acetaldehyde cation   
1176 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1177 C2H4S Thiirane 1A1C2v
1178 CH2CHSH Ethenethiol   
1179 CH3CHS Thioacetaldehyde 1A'C1
1180 H2CONH2+ protonated formamide 1A'Cs
1181 NH2CHOH+ Formamide, O-protonated   
1182 CH2(OH)2 methanediol 1AC2
1183 CH3OOH Methyl peroxide 1AC1
1184 CH3SSH Hydrogen methyl disulfide   
1185 HSCH2SH Methanedithiol   
1186 C2H4OH+ ethylene oxide, protonated 1A'Cs
1187 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1188 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1189 CH3CH2O Ethoxy radical 2A'Cs
1190 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1191 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1192 CH3OCH2 methoxymethyl radical 2AC1
1193 NH2CH2OH aminomethanol   
1194 CH3CH2OH Ethanol 1A'Cs
1195 CH3OCH3 Dimethyl ether 1A1C2v
1196 CH3CH2SH ethanethiol 1A'Cs
1197 CH3CH2SH ethanethiol 1AC1
1198 CH3SCH3 Dimethyl sulfide 1A1C2v
1199 CH3SCH3+ dimethyl sulfide cation   
1200 CH3SeCH3 dimethylselenide 1A1C2v
1201 CuF2 Copper difluoride 2ΠgD∞h
1202 ZnF2 Zinc difluoride 1ΣGD∞h
1203 CNF iso cyanogen fluoride 1ΣC∞v
1204 FCN Cyanogen fluoride 1ΣC∞v
1205 ClCN chlorocyanogen 1ΣC∞v
1206 BrCN Cyanogen bromide 1ΣC∞v
1207 ICN Cyanogen iodide 1ΣC∞v
1208 FBO Boron monofluoride monoxide   
1209 BeF2 Beryllium fluoride 1ΣgD∞h
1210 MgF2 Magnesium fluoride 1ΣgD∞h
1211 BeCl2 Beryllium chloride 1ΣgD∞h
1212 MgCl2 Magnesium dichloride 1ΣgC2v
1213 CaCl2 Calcium Chloride 1ΣgD∞h
1214 BeBr2 Beryllium bromide   
1215 CaBr2 Calcium dibromide   
1216 CaF2 Calcium difluoride 1ΣgC2v
1217 FCO Carbonyl fluoride 2A'Cs
1218 FCO+ Carbonyl fluoride cation 1ΣC∞v
1219 ClCO carbonyl monochloride 2A'Cs
1220 BF2 Boron difluoride radical 2A1C2v
1221 FNO Nitrosyl fluoride 1A'Cs
1222 ClNO Nitrosyl chloride 1A'Cs
1223 FNS Thionitrosyl fluoride 1A'Cs
1224 FSN Thiazyl fluoride 1A'Cs
1225 OPCl Phosphorus oxychloride   
1226 BrNO Nitrosyl bromide 1A'Cs
1227 INO Nitrosyl iodide 1A'Cs
1228 CF2 Difluoromethylene 1A1D∞h
1229 CF2 Difluoromethylene 3B1C2v
1230 CF2- Difluoromethylene anion 2B1C2v
1231 CF2+ Difluoromethylene cation 2A1C2v
1232 CFCl chlorofluoromethylene 1A'Cs
1233 SiF2 Silicon difluoride 1A1C2v
1234 SiF2 Silicon difluoride 3B1C2v
1235 SiF2+ Silicon difluoride cation 2A1C2v
1236 CCl2 dichloromethylene 1A1C2v
1237 CCl2- dichloromethylene anion 2B1C2v
1238 CCl2+ dichloromethylene cation 2A1C2v
1239 SiCl2 Dichlorosilylene 1A1C2v
1240 GeF2 Germanium difluoride 1A1C2v
1241 GeCl2 Germanium dichloride 1A1C2v
1242 CBr2 dibromomethylene 1A1C2v
1243 CBr2 dibromomethylene 3B1C2v
1244 FOO Dioxygen monofluoride radical 2A"Cs
1245 FOO+ Fluorine dioxide cation   
1246 ClOO chloroperoxy radical 2A"Cs
1247 ClOO+ chloroperoxy cation 1A'Cs
1248 OClO Chlorine dioxide 2B1D∞h
1249 OClO- Chlorine dioxide anion 1A'Cs
1250 OClO+ Chlorine dioxide cation 1A1C2v
1251 ClSO Sulfur chloride oxide 2A"Cs
1252 ClS2 Sulfur chloride 2A"Cs
1253 BrOO Bromine dioxide   
1254 OBrO Bromine dioxide radical 2B1C2v
1255 NF2 Difluoroamino radical 2B1C2v
1256 NF2+ Difluoroamino cation 1A1C2v
1257 PF2 Phosphorus difluoride   
1258 PF2+ Phosphorus difluoride cation   
1259 FClO chlorosyl fluoride 1A'Cs
1260 F2O Difluorine monoxide 1A1C2v
1261 ClOF Chlorine hypofluorite 1A'Cs
1262 SF2 sulfur difluoride 1A1C2v
1263 SF2- sulfur difluoride anion 2A'Cs
1264 SF2- sulfur difluoride anion 2ΠD∞h
1265 SF2+ sulfur difluoride cation 2B1C2v
1266 Cl2O Dichlorine monoxide 1A1C2v
1267 SCl2 Sulfur dichloride 1A1C2v
1268 SeF2 Selenium difluoride   
1269 BrOCl Bromine hypochlorite 1A'Cs
1270 SeCl2 Selenium Dichloride   
1271 SBr2 Sulfur dibromide   
1272 SeBr2 Selenium dibromide   
1273 BrOBr Bromine oxide 1A1C2v
1274 F3- trifluoride anion 1ΣgD∞h
1275 Cl3- trichloride anion 1ΣgD∞h
1276 Br3- tribromide anion   
1277 I3- triiodide   
1278 SFCl Sulfur chloride fluoride   
1279 HCCF Fluoroacetylene 1ΣC∞v
1280 HCCF+ fluoroacetylene cation 2ΠC∞v
1281 HCCCl Chloroacetylene 1ΣC∞v
1282 HCCBr bromoacetylene 1ΣC∞v
1283 HFCO formyl fluoride 1A'Cs
1284 HFCO+ formyl fluoride cation 2A'Cs
1285 COHCl Formyl chloride 1A'Cs
1286 COHBr Formyl bromide 1A'Cs
1287 BHF2 Difluoroborane 1A1C2v
1288 BHCl2 Borane, dichloro- 1A1C2v
1289 CHCl2 dichloromethyl radical 2B1C2v
1290 CHCl2 dichloromethyl radical 2A'Cs
1291 CHF2 difluoromethyl radical 2ACs
1292 CHF2+ difluoromethyl cation   
1293 CHFCl Chlorofluoromethyl radical   
1294 CHFCl+ Chlorofluoromethyl cation   
1295 CHCl2+ dichloromethyl cation   
1296 CHBr2 dibromomethyl radical   
1297 HOClO Chlorous acid 1AC1
1298 NHF2 difluoramine   
1299 NHCl2 dichloroamine   
1300 CH2F2 Methane, difluoro- 1A1C2v
1301 CH2FCl fluorochloromethane 1A'Cs
1302 SiH2F2 difluorosilane   
1303 CH2Cl2 Methylene chloride 1A1C2v
1304 CH2BrF Methane, bromofluoro- 1A'Cs
1305 CH2BrCl Methane, bromochloro- 1A'Cs
1306 CH2FI fluoroiodomethane   
1307 CH2Br2 dibromomethane 1A1C2v
1308 CH2ClI chloroiodomethane   
1309 CH2BrI bromoiodomethane   
1310 CH2I2 Diiodomethane   
1311 SiH2Cl2 dichlorosilane 1A1C2v
1312 CH3MgBr Methyl Magnesium Bromide   
1313 CH2CHF Ethene, fluoro- 1A'Cs
1314 C2H3Cl Ethene, chloro- 1A'Cs
1315 C2H3Br vinyl bromide 1A'Cs
1316 C2H3I Vinyl iodide   
1317 CH2FOH fluoromethanol   
1318 CH3OCl methyl hypochlorite 1A'Cs
1319 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1320 CHClCH3 1-chloroethyl radical 2AC1
1321 C2H5F fluoroethane 1A'Cs
1322 CH3CH2Cl Ethyl chloride 1A'Cs
1323 C2H5Br Ethyl bromide 1A'Cs
1324 KrF2 Krypton difluoride 1ΣGD∞h
1325 XeF2 Xenon difluoride   
1326 B4H10 Tetraborane(10) 1A1C2v
1327 C4 Carbon tetramer 3ΣgD∞h
1328 C4 Carbon tetramer   
1329 C4+ Carbon tetramer cation 2ΠgD∞h
1330 C4H2 Diacetylene 1ΣgD∞h
1331 C4H2+ diacetlyene cation 2ΠgD∞h
1332 C2H3CCH 1-Buten-3-yne 1A'C1
1333 C4H4 cyclobutadiene 1AgD2h
1334 C4H4 Tetrahedrane   
1335 H2CCCCH2 Butatriene 1AgD2h
1336 C4H6 1-Methylcyclopropene 1AC1
1337 C4H6 Cyclobutene 1A1C2v
1338 C4H6 Methylenecyclopropane 1A1C2v
1339 CH2CCHCH3 1,2-Butadiene 1A'C1
1340 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1341 CH2CHCHCH2 1,3-Butadiene 1AC2
1342 CH3CCCH3 2-Butyne 1A1'D3h
1343 CHCCH2CH3 1-Butyne 1A'Cs
1344 CH3CHCHCH2 methylallyl radical 2A"Cs
1345 C4H8 methylcyclopropane 1A'Cs
1346 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1347 CH2CHCH2CH3 1-Butene 1AC1
1348 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1349 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1350 Al(CH3)3 trimethyl aluminum 1A'C3h
1351 C(CH3)3 Tert-butyl radical 2A"C3v
1352 CH2CH(CH3)2 Isobutyl radical 2A'C1
1353 CH3CHCH2CH3 2-Butyl radical 1AC1
1354 CH3CH(CH3)CH3 Isobutane 1A1C3v
1355 CH3CH2CH2CH3 Butane 1AgAnti
1356 CH3CH2CH2CH3 Butane 1AGauche
1357 Li3N trilithium nitride 1A'D3h
1358 Li3N trilithium nitride 1A1C3v
1359 C2N2 Cyanogen 1ΣgD∞h
1360 C2N2+ Cyanogen cation 2ΠgD∞h
1361 P4 Phosphorus tetramer 1A1Td
1362 As4 Arsenic tetramer 1A1Td
1363 HCCCN Cyanoacetylene 1ΣC∞v
1364 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1365 H2CNCN cyanamide, methylene   
1366 HNCCNH Ethenediimine   
1367 C3H3N acrylonitrile 1A'Cs
1368 C3H3N+ acrylonitrile cation 2A"Cs
1369 CH3N3 methyl azide 1A'Cs
1370 NH2CCNH2 Diaminoacetylene 1AC2
1371 NH2CCNH2 Diaminoacetylene 1A1D2d
1372 NH2CH2CN Aminoacetonitrile 1A'Cs
1373 CH3NHN2+ methyl azide, protonated 1AC1
1374 C2H5CN ethyl cyanide 1A'Cs
1375 CH5N3 Guanidine 1AC1
1376 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1377 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1378 H2NCHCHNH2 diaminoethylene   
1379 CH6N3+ guanidinium 1A1'D3h
1380 CH6N3+ guanidinium 1A1D3
1381 C3H7N Cyclopropylamine 1A'C1
1382 CH7N3 triaminomethane   
1383 C4H8 cyclobutane 1A1D2d
1384 C2H8N2 Ethylenediamine 1AgC2h
1385 CH3NHNHCH3 dimethyl hydrazine 1AC2
1386 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1387 N(CH3)3 Trimethylamine 1A1C3v
1388 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1389 P(CH3)3 trimethylphosphine 1A1C3v
1390 N(SiH3)3 trisilylamine   
1391 As(CH3)3 trimethyl arsine 1A1C3v
1392 (CH3)3NH+ protonated trimethyl amine   
1393 C3H7NH3+ n-propylamine, protonated 1A'Cs
1394 Na2O2 disodium dioxide   
1395 K2O2 dipotassium dioxide   
1396 C3O Tricarbon monoxide 1ΣC∞v
1397 B2O2 Diboron dioxide 1ΣgD∞h
1398 ONNO NO dimer 1Agtrans C2H
1399 ONNO NO dimer 1A1cis C2V
1400 S2N2 Disulfur dinitride 1AGD2h
1401 CO3-- carbonate 1A1'D3h
1402 CS3-- Carbonotrithioate   
1403 NO3 Nitrogen trioxide 2A1'all bonds equal
1404 NO3- nitrate anion 1A1'D3h
1405 NO3+ nitrogen trioxide cation 1A1C2v
1406 NO3+ nitrogen trioxide cation 1A1'D3h
1407 SO3 Sulfur trioxide 1A1'D3h
1408 SO3- Sulfur trioxide anion 2A1pyramidal
1409 SO3- Sulfur trioxide anion 2A2"planar
1410 SO3-- Sulfate dianion   
1411 SO3+ Sulfur trioxide cation 2A2'D3h
1412 SeO3 selenium trioxide 1A1'D3h
1413 S4 Sulfur tetramer   
1414 S4 Sulfur tetramer   
1415 S4 Sulfur tetramer   
1416 TeO3 Tellurium trioxide   
1417 HCO3- bicarbonate anion   
1418 HNO3 Nitric acid 1A'Cs
1419 HSO3 Hydroxysulfonyl radical 2AC1
1420 NH2NO2 nitramide 1A'Cs
1421 C3H2O Propadienal   
1422 C3H2O Propadienal   
1423 C2H2O2 Ethanedial 1AgC2h
1424 H2CO3 Carbonic acid 1A1C2v
1425 H2NO3+ Nitric Acid, Protonated 1A1C2v
1426 H2SO3 Sulfurous acid 1A'Cs
1427 C2H3NO Nitrosoethylene   
1428 CH3NCO methylisocyante   
1429 HOCH2CN cyanomethanol   
1430 CH3COO- acetate anion 1A'eclipsed
1431 CH3NO2 Methane, nitro- 1A'Cs
1432 CH3ONO Methyl nitrite 1A'C1
1433 NH2COOH Carbamic acid 1A'Cs
1434 NH2COOH Carbamic acid 1AC1
1435 H3BO3 Boric acid 1A'C3h
1436 H3AlO3 Aluminum hydroxide   
1437 H3CO3+ carbonic acid, protonated 1A'C3h
1438 C3H4O allenol 1A'Cs
1439 C3H4O Cyclopropanone 1A1C2v
1440 CH2CHCHO Acrolein 1A'Cs
1441 CH2CHCHO Acrolein   
1442 NH2CONH2 Urea 1AC2
1443 NH2CONH2 Urea 1A'Cs
1444 NH2CONH2 Urea 1A1C2v
1445 NH2CSNH2 Thiourea 1AC2
1446 C2H4O2 1,3-dioxetane 1AgD2h
1447 CH3COOH Acetic acid 1A'Cs
1448 CH3OCHO methyl formate 1A'Cs
1449 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1450 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1451 NH3COOH+ protonated Carbamic acid 1A'Cs
1452 CH3COCH2 Acetonyl radical 2A"Cs
1453 CH2C(OH)NH2 1-amino vinyl alchohol   
1454 CH3C(OH)=NH Ethaninidic acid   
1455 CH3CHNOH Acetaldoxime 1A'CS trans
1456 CH3CHNOH Acetaldoxime 1A'CS cis
1457 CH3CONH2 Acetamide 1A'C1
1458 HCONHCH3 N-methylformamide 1A'CS cis
1459 HCONHCH3 N-methylformamide 1A'CS trans
1460 CH3CSNH2 Ethanethioamide   
1461 CH5N2O+ urea, N-protonated 1A'Cs
1462 H2NCOHNH2+ urea, protonated 1A'Cs
1463 C2H5OO ethylperoxy radical 2A'Cs
1464 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1465 C3H5OH Cyclopropanol 1AC1
1466 C3H6O 2-Propen-1-ol 1AC1
1467 C3H6O Acetone enol 1A'Cs
1468 C3H6O Oxetane 1A1C2v
1469 C3H6O Oxetane 1A'Cs
1470 C3H6O Propylene oxide 1AC1
1471 CH3CH2CHO Propanal 1A'Cs
1472 CH3COCH3 Acetone 1A1C2v
1473 CH3COCH3- acetone anion 2A'Cs
1474 C3H6S Thietane 1A'Cs
1475 C3H6S Thiirane, methyl- 1AC1
1476 CH3CSCH3 Thioacetone 1A1C2v
1477 C2H6O2 1,2-Ethanediol 1AgC2h
1478 CH3OOCH3 dimethylperoxide 1AgC2h
1479 CH3OOCH3 dimethylperoxide 1AC2
1480 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1481 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1482 CH3SSCH3 Disulfide, dimethyl 1AC2
1483 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1484 C3H7OH 1-Propanol 1A'Cs
1485 C3H7OH 1-Propanol   
1486 CH3CHOHCH3 Isopropyl alcohol 1AC1
1487 CH3OC2H5 Ethane, methoxy- 1A'Cs
1488 C3H7SH 1-Propanethiol 1A'Cs
1489 CH3CHSHCH3 2-Propanethiol 1A'Cs
1490 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1491 Li2F2 Lithium fluoride dimer   
1492 Na2Cl2 Disodium dichloride 1AgC2h
1493 C2F2 difluoroacetylene 1ΣgD∞h
1494 C2Cl2 dichloroacetylene 1ΣgC2h
1495 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1496 FNO2 Nitryl fluoride 1A1C2v
1497 FONO Nitrosyl hypofluorite 1A'CS cis
1498 ClNO2 Nitryl chloride 1A1C2v
1499 ClONO chlorine nitrite 1A'CS cis
1500 BrONO Bromine nitrite 1A'CS trans
1501 N2F2 (Z)-Difluorodiazene 1A1C2v
1502 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1503 CF2O Carbonic difluoride 1A1C2v
1504 CF2O+ Carbonic difluoride cation   
1505 COFCl Carbonic chloride fluoride 1A'Cs
1506 CCl2O Phosgene 1A1C2v
1507 Cl2CS Thiophosgene 1A1C2v
1508 COBr2 Carbonic dibromide 1A1C2v
1509 BF3 Borane, trifluoro- 1A'D3h
1510 BF3- Borane, trifluoro- anion 2A1D3h
1511 BF3- Borane, trifluoro- anion 2A1C3v
1512 BF3+ boron trifluoride cation 2A2'D3h
1513 BF3+ boron trifluoride cation 2B2C2v
1514 BF3+ boron trifluoride cation   
1515 AlF3 Aluminum trifluoride 1A1'D3h
1516 BClF2 Chlorodifluoroborane   
1517 AlF2Cl Aluminum chloride difluoride 1A1C2v
1518 ScF3 Scandium trifluoride 1A1'D3h
1519 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1520 BCl3 Borane, trichloro- 1A1'D3h
1521 BCl3+ Boron Trichloride cation   
1522 GaF3 Gallium trifluoride 1A1'D3h
1523 AlCl3 Aluminum trichloride 1A1'D3h
1524 GaCl3 Gallium trichloride 1A1'D3h
1525 BBr3 Boron tribromide 1A1'D3h
1526 ClO3- chlorate anion 1A1C3v
1527 CF3 Trifluoromethyl radical 2A1C3v
1528 CF3- Trifluoromethyl anion 1A1C3v
1529 CF3+ Trifluoromethyl cation 1A1'D3h
1530 CF2Cl difluorochloromethyl radical   
1531 SiF3 Silicon trifluoride radical 2A1C3v
1532 SiF3+ Silicon trifluoride cation 1A1'D3h
1533 CFCl2 dichlorofluoromethyl radical   
1534 CCl3 Trichloromethyl radical 2A1C3
1535 CCl3- Trichloromethyl anion 1A1C3v
1536 CCl3+ Trichloromethyl cation 1A1'D3h
1537 SiCl3 trichlorosilyl radical 2A1C3v
1538 SiCl3+ trichlorosilyl cation 1A1'D3h
1539 CBr3 tribromomethyl radical   
1540 FOOF Perfluoroperoxide 1AC2
1541 ClO2F Chloryl fluoride 1A'Cs
1542 F2SO Thionyl Fluoride 1A'Cs
1543 ClOOCl Dichlorine dioxide 1AC2
1544 FSSF Difluorodisulfane 1AC2
1545 S2F2 Thio-thionyl fluoride 1A'Cs
1546 SOCl2 thionyl chloride 1A'Cs
1547 SSCl2 Thiothionyl chloride   
1548 SeOCl2 selenium oxychloride 1A'Cs
1549 NF3 Nitrogen trifluoride 1A1C3v
1550 NF3- Nitrogen trifluoride anion 2A1C3v
1551 NF3- Nitrogen trifluoride anion 2ACs
1552 NF3+ Nitrogen trifluoride cation 2A1C3v
1553 PF3 Phosphorus trifluoride 1A1C3v
1554 NCl3 nitrogen trichloride 1A1C3v
1555 AsF3 Arsenic trifluoride 1A1C3v
1556 PCl3 Phosphorus trichloride 1A1C3v
1557 SbF3 Antimony Trifluoride   
1558 AsCl3 Arsenous trichloride 1A1C3v
1559 SbCl3 Antimony Trichloride   
1560 NBr3 Nitrogen Tribromide 1A1C3v
1561 PBr3 Phosphorus tribromide 1A1C3v
1562 NI3 Nitrogen triiodide   
1563 PI3 Phosphorus triiodide   
1564 ClSSCl Disulfur dichloride 1AC2
1565 SF3 Sulfur trifluoride 2A'Cs
1566 ClF3 Chlorine trifluoride 1A1'D3h
1567 ClF3 Chlorine trifluoride 1A1C2v
1568 BrF3 Bromine trifluoride 1A1C2v
1569 IF3 iodone trifluoride   
1570 HClO3 Chloric Acid 1A'Cs
1571 HClO3 Chloric Acid 1AC1
1572 CHF3 Methane, trifluoro- 1A1C3v
1573 CHF2Cl difluorochloromethane 1A'Cs
1574 SiHF3 trifluorosilane   
1575 CHFCl2 fluorodichloromethane 1A'Cs
1576 CDCl3 trichloromethane-d 1A1C3v
1577 CHCl3 Chloroform 1A1C3v
1578 CHBrF2 Methane, bromodifluoro- 1A'Cs
1579 SiHCl3 Trichlorosilane 1A1C3v
1580 CHFClBr fluorochlorobromomethane 1AC1
1581 CHBrCl2 Methane, bromodichloro- 1A'Cs
1582 CHF2I difluoroiodomethane   
1583 CHBr2F dibromofluoromethane   
1584 CHFClI fluorochloroiodomethane   
1585 CHClBr2 Methane, dibromochloro- 1A'Cs
1586 CHBr3 bromoform 1A1C3v
1587 NF3H+ protonated nitrogen trifluoride 1A1C3v
1588 AsF3H+ Arsenic trifluoride, protonated   
1589 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1590 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1591 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1592 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1593 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1594 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1595 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1596 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1597 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1598 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1599 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1600 CH3COF Acetyl fluoride 1A'NULL
1601 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1602 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1603 CH3COCl Acetyl Chloride 1A'Cs
1604 C2H4F2 1,2-difluoroethane 1AgC2H anti
1605 C2H4F2 1,2-difluoroethane 1AC2 gauche
1606 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1607 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1608 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1609 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1610 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1611 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1612 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1613 CH2BrCH2Cl 1-bromo-2-chloroethane   
1614 CH2BrCH2Cl 1-bromo-2-chloroethane   
1615 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1616 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1617 CH2CHCH2F Allyl Fluoride   
1618 CH2CHCH2F Allyl Fluoride   
1619 CH3CHCHF trans-1-Fluoro-1-propene   
1620 C3H5Cl 1-Propene, 3-chloro- 1AC1
1621 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1622 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1623 CH2FCH2OH 2-fluoroethanol   
1624 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1625 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1626 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1627 CH2FCH2CH3 1-Fluoropropane   
1628 CH3CHFCH3 2-Fluoropropane 1A'Cs
1629 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1630 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1631 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1632 CH3CH2CH2Br n-propyl bromide 1A'Cs
1633 CH3CHBrCH3 i-propyl bromide 1A'Cs
1634 B5H9 pentaborane9   
1635 C5H4 pentatetraene   
1636 C5H5 cyclopentadienyl radical 2B1C2v
1637 C5H5- cylopentadienyl anion 1A1'D5h
1638 C5H6 1,3-Cyclopentadiene 1A1C2v
1639 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1640 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1641 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1642 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1643 C5H6 Cyclopropylacetylene 1A'C1
1644 C5H6 Propellane 1A1D3h
1645 C5H7 cyclopentenyl radical 2A2C2v
1646 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1647 C5H8 1,2-Pentadiene 1A'C1
1648 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1649 C5H8 1,3-Pentadiene, (E)- 1A'C1
1650 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1651 C5H8 1,4-Pentadiene 1AC2
1652 C5H8 1-pentyne 1A'Cs
1653 C5H8 2,3-Pentadiene 1AC1
1654 C5H8 Bicyclo[1.1.1]pentane   
1655 C5H8 Cyclobutane, methylene- 1A'Cs
1656 C5H8 Cyclopentene 1A'Cs
1657 C5H8 Ethenylcyclopropane 1A'Cs
1658 C5H10 1-Butene, 2-methyl- 1AC1
1659 C5H10 2-Butene, 2-methyl- 1A'Cs
1660 C5H10 2-Pentene, (E)- 1A'Cs
1661 C5H10 2-Pentene, (Z)- 1AC1
1662 C5H10 Cyclopentane 1AC1
1663 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1664 CH2CHCH2CH2CH3 1-pentene 1AC1
1665 CH2CHCH2CH2CH3 1-pentene 1AC1
1666 C5H11 2-Methylbut-2-yl radical 1AC1
1667 C5H12 Butane, 2-methyl- 1AC1
1668 C5H12 Pentane 1A1C2v
1669 C5H12 Propane, 2,2-dimethyl- 1A1Td
1670 Si(CH3)4 tetramethylsilane 1A1Td
1671 N2O3 Dinitrogen trioxide 1A'Cs
1672 C3H2N2 Malononitrile 1A1Cs
1673 CH2N4 1H-Tetrazole 1A'Cs
1674 C3H3N2 imidazolyl radical 2B1C2v
1675 C3H3N2- imidizolyl anion 1A1C2v
1676 C4H4N pyrrolide radical 2A2C2v
1677 C4H4N- pyrrolide anion 1A1C2v
1678 C3H4N2 1H-Imidazole 1A'Cs
1679 C3H4N2 1H-Pyrazole 1A'Cs
1680 C3H4N2 2H-Imidazole 1A1C2v
1681 C3H4N2 4H-Imidazole 1A'Cs
1682 C4H5N (E)-2-Butenenitrile 1A'Cs
1683 C4H5N (Z)-2-Butenenitrile 1A'Cs
1684 C4H5N Cyclopropanecarbonitrile 1A'Cs
1685 C4H5N Pyrrole 1A1C2v
1686 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1687 C4H6N+ pyrrole, beta-protonated 1A'Cs
1688 C4H6N+ pyrrole, protonated 1A1C2v
1689 C3H6N2 3-Aminopropionitrile 1A'Cs
1690 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1691 CH3CH2CH2CN Butanenitrile 1A'Cs
1692 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1693 C5H8 Spiropentane 1A1D2d
1694 C4H9N Cyclobutylamine 1A'Cs
1695 C4H9N Pyrrolidine 1A'Cs
1696 C3H10N2 1,2-Diaminopropane 1AC1
1697 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1698 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1699 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1700 NH(C2H5)2 diethylamine 1A'Cs
1701 NC4H12+ tetramethyl ammonium cation 1A1Td
1702 C3O2 Carbon suboxide 1ΣGD∞h
1703 C3O2+ Carbon suboxide cation 2ΠUD∞h
1704 B2O3 diboron trioxide   
1705 B2O3 diboron trioxide   
1706 MgCO3 Magnesium Carbonate 1A1C2v
1707 BeCO3 Beryllium Carbonate 1A1C2v
1708 CaCO3 Calcium Carbonate 1A1C2v
1709 ONONO Nitrosyl nitrite 1A1C2v
1710 PO4--- phosphate 1A1Td
1711 SO4-- sulfate 1A1Td
1712 HOONO2 peroxy nitric acid 1AC1
1713 HSO4- bisulfate anion 1A'Cs
1714 C3H2O2 Propiolic acid 1A'Cs
1715 CHOCOOH oxo acetic acid 1A'Cs
1716 CHOOCHO diformyl ether   
1717 H2SO4 Sulfuric acid 1AC1
1718 H2SeO4 Selenic acid 1AC2
1719 C3H3NO Isoxazole 1A'Cs
1720 C3H3NO Oxazole 1A'Cs
1721 C3H3NS Thiazole   
1722 CH3NO3 Methyl nitrate 1A'Cs
1723 H3PO4 Phosphoric Acid 1AC3
1724 C4H4O Furan 1A1C2
1725 CH3COCCH 3-butyn-2-one 1A'Cs
1726 C4H4S Thiophene 1A1C2v
1727 C4H4Se selenophene   
1728 C3H4O2 β–Propiolactone 1A'Cs
1729 C3H4O2 2-Propenoic acid 1A'Cs
1730 C3H4O2 Methyl glyoxal 1A'Cs
1731 C3H4O2 propanedial 1AC1
1732 C3H4O2 propenalol 1A'Cs
1733 HOCHCCHOH allenediol 1AC2
1734 C2H4O3 1,2,3-trioxolane 1A'Cs
1735 C2H4O3 trioxolane124 1AC2
1736 HOCH2COOH Hydroxyacetic acid 1ACs
1737 CH2CHCONH2 Acrylamide 1ACs
1738 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1739 CH3OCH2CN Methoxyacetonitrile 1AC1
1740 CH5N3S Hydrazinecarbothioamide 1AC1
1741 H2NCH2COOH Glycine 1A'Cs
1742 CH3SO2NH2 methanesulfonamide 1A'Cs
1743 C4H6O cis-2-butenal 1ACs
1744 C4H6O Cyclobutanone 1A1C2v
1745 C4H6O Furan, 2,3-dihydro- 1AC1
1746 C4H6O Furan, 2,5-dihydro- 1A1Cs
1747 CH2CHOCHCH2 Vinyl ether 1A1C2v
1748 CH2CHOCHCH2 Vinyl ether 1AC1
1749 CHOCHCHCH3 2-Butenal 1A'Cs
1750 C4H6S Thiophene, 2,3-dihydro- 1AC1
1751 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1752 CH2CHSCHCH2 Divinyl sulfide   
1753 C2H6N2O Urea, methyl- 1AC1
1754 C3H6O2 1,3-Dioxolane 1AC2
1755 CH3CH2COOH Propanoic Acid 1A'Cs
1756 CH3COOCH3 methyl acetate 1A'Cs
1757 HCOOC2H5 Ethyl formate 1A'Cs
1758 C2H6O2S Dimethyl sulfone 1A1C2v
1759 CH3SSSCH3 dimethyl trisulfide 1AC2
1760 C3H7NO dimethylformamide 1A'Cs
1761 C3H7NO Propanamide 1A'C1
1762 C2H3OC2H5 Ethene, ethoxy- 1AC1
1763 C4H8O Cyclobutanol 1A'C1
1764 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1765 CH3COCH2CH3 2-Butanone 1AC1
1766 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1767 CHOCH2CH2CH3 Butanal 1A'Cs
1768 C4H8S Thiophene, tetrahydro- 1AC1
1769 C3H8O2 1,3-Propanediol 1A1C1
1770 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1771 C3H8O2 Methane, dimethoxy- 1A1C2v
1772 C3H8O2 Propylene glycol 1AC1
1773 C3H8S2 1,3-Propanedithiol 1A1C1
1774 C4H10O 1-Butanol 1A'Cs
1775 C4H10O 1-Propanol, 2-methyl- 1AC1
1776 C4H10O 2-Butanol, (.+/-.)- 1AC1
1777 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1778 C4H10O Ethoxy ethane 1A1C2v
1779 C4H10O Methyl propyl ether 1AC1
1780 C4H10O Propane, 2-methoxy- 1A'Cs
1781 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1782 C2H5SC2H5 Diethyl sulfide 1A1C2v
1783 C4H9SH 1-Butanethiol   
1784 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1785 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1786 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1787 FNO3 Fluorine nitrate 1A'Cs
1788 ClONO2 Chlorine nitrate 1A'Cs
1789 BrONO2 Bromine nitrate 1A'Cs
1790 TiCl4 Titanium tetrachloride 1A1Td
1791 ClO4- perchlorate anion 1A1Td
1792 BF4- tetrafluoroboron anion 1A1Td
1793 ClFO3 Perchloryl fluoride 1A1Cs
1794 SO2F2 Sulfuryl fluoride 1A1C2v
1795 SO2Cl2 Sulfuryl chloride 1A1C2v
1796 F3NO Nitrogen trifluoride oxide 1A1C3v
1797 F3PO Phosphoryl fluoride 1A1C3v
1798 Cl3PO Phosphoryl chloride 1A1C3v
1799 CF4 Carbon tetrafluoride 1A1Td
1800 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1801 SiF4 Silicon tetrafluoride 1A1Td
1802 CF2Cl2 difluorodichloromethane 1A1C2v
1803 TiF4 Titanium tetrafluoride 1A1Td
1804 CFCl3 Trichloromonofluoromethane 1A1C3v
1805 CF3Br Bromotrifluoromethane 1A1C3v
1806 GeF4 Germanium tetrafluoride 1A1Td
1807 CCl4 Carbon tetrachloride 1A1Td
1808 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1809 SiCl4 Silane, tetrachloro- 1A1Td
1810 CBrCl2F bromodichlorofluoromethane   
1811 CBrCl3 Methane, bromotrichloro- 1A1C3v
1812 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1813 GeCl4 Germanium Tetrachloride 1A1Td
1814 CBr2ClF dibromochlorofluoromethane   
1815 CBr2Cl2 dibromodichloromethane 1A1C2v
1816 CCl3I trichloroiodomethane   
1817 CFBr3 fluorotribromomethane 1A1C3v
1818 CFClBrI fluorochlorobromoiodomethane   
1819 CBr3Cl tribromochloromethane 1A1C3v
1820 CF2I2 difluorodiiodomethane   
1821 CBr4 Carbon tetrabromide 1A1Td
1822 CCl2I2 dichlorodiiodomethane   
1823 SiBr4 Silicon tetrabromide 1A1Td
1824 GeBr4 Germanium tetrabromide   
1825 CI4 tetraiodomethane   
1826 SiI4 silicon tetraiodide   
1827 ClOF3 Chlorine trifluoride oxide 1A'Cs
1828 SF4 Sulfur tetrafluoride 1A1C2v
1829 SeF4 Selenium tetrafluoride   
1830 SCl4 Sulfur tetrachloride   
1831 C2HF3 Trifluoroethylene 1A'Cs
1832 C2HF3+ Trifluoroethylene cation 2A"Cs
1833 CHClCCl2 Trichloroethylene 1A'Cs
1834 HClO4 perchloric acid 1ACs
1835 HSO3F Fluorosulfonic acid 1AC1
1836 CF3OH trifluoromethanol 1A'Cs
1837 CH2ClCCCl 1,3-dichloropropyne   
1838 CHCl2CCH 3,3-dichloropropyne   
1839 CHCl2CHO dichloroacetaldehyde 1AC1
1840 CHCl2CHO dichloroacetaldehyde   
1841 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1842 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1843 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1844 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1845 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1846 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1847 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1848 SiCl3CH3 methyltrichlorosilane 1A1C3v
1849 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1850 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1851 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1852 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1853 CH2FCH2CH2F 1,3-difluoropropane   
1854 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1855 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1856 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1857 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1858 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1859 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1860 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1861 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1862 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1863 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1864 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1865 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1866 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1867 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1868 XeF4 Xenon tetrafluoride   
1869 C2H2N2O Furazan   
1870 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1871 NH3BF3 Amminetrifluoroboron 1A1C3v
1872 C6H2 hexatriyne 1ΣgD∞h
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-2,3,4-triene 1A'C2h
1885 C6H8 1,4-Cyclohexadiene 1AgC2v
1886 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1887 C6H10 1,5-Hexadiene 1AgC2
1888 C6H10 3-Hexyne 1A1C2v
1889 C6H10 cyclohexene 1AC2
1890 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1891 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1892 C6H12 (E)-2-Hexene 1AC1
1893 C6H12 (E)-hex-3-ene 1AGCi
1894 C6H12 (Z)-hex-2-ene 1AC1
1895 C6H12 (Z)-hex-3-ene 1AC2
1896 C6H12 2,3-dimethylbut-1-ene 1A'C2
1897 C6H12 Cyclohexane 1A1gChair
1898 C6H12 Cyclohexane 1Atwist boat
1899 C6H12 hex-1-ene 1A'Cs
1900 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1901 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1902 C4H2N2 Fumaronitrile 1AgC2h
1903 C2H2N4 sym-tetrazine 1AgD2h
1904 C4H4N2 Pyrazine 1AgD2h
1905 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1906 B3N3H6 borazine 1A1'D3h
1907 C6H6 Fulvene 1A1C2v
1908 C5H6N+ Pyridinium 1A1C2v
1909 C5H7N Cyclobutanecarbonitrile 1A'Cs
1910 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1911 C5H11N Piperidine 1A'NH axial
1912 Na2CO3 Sodium Carbonate 1A1C2v
1913 C2O4-- oxalate anion 1AgD2h
1914 C2O4-- oxalate anion 1A1D2d
1915 MgSO4 Magnesium Sulfate 1A1C2v
1916 N2O4 Dinitrogen tetroxide 1AgD2d
1917 C3H2O3 vinylene carbonate   
1918 C2H2O4 Oxalic Acid 1AgC2h
1919 C2H3NO3 Oxamic acid 1A'H out
1920 C2H3NO3 Oxamic acid 1A'H in
1921 C2H4N2O2 Oxalamide 1AgC2h
1922 C2H4N2S2 Ethanedithioamide 1AGC2h
1923 C2H4CO3 Ethylene carbonate 1A1C2v
1924 C2H4CO3 Ethylene carbonate 1AC2
1925 C2H4O4 Formic acid dimer 1AGC2h
1926 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1927 C5H6O 2H-Pyran   
1928 C5H6O 2-methylfuran 1A'Cs
1929 C5H6O 3-Methylfuran 1A'Cs
1930 C5H6O Pentadienal   
1931 C4H6O2 γ–Butyrolactone 1AC1
1932 C4H6O2 2,3-Butanedione 1AgC2h
1933 C4H6O2 2,3-Butanedione 1AC2
1934 C4H6O2 Crotonic Acid 1A'Cs
1935 C4H6OS Vinyl sulfoxide 1A'Cs
1936 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1937 C3H6O3 1,3,5-Trioxane 1A1C1
1938 C3H6S3 1,3,5-Trithiane 1A1C3v
1939 C4H7NO 2-Pyrrolidinone 1AC1
1940 C4H7NO Ethoxyacetonitrile 1A'Cs
1941 C3H7ONO Propyl nitrite 1A'Cs
1942 C3H7ONO Propyl nitrite 1AC1
1943 CH3CH(NH2)COOH Alanine 1AC1
1944 CH3NHCH2COOH Sarcosine 1AC1
1945 NH2CH2CH2COOH β–alanine 1AC1
1946 C5H8O Cyclopentanone 1AC2
1947 C5H8O Methyl cyclopropyl ketone 1A'Cs
1948 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1949 C4H8O2 1,3-Dioxane 1A'Cs
1950 C4H8O2 Ethyl acetate 1A'Cs
1951 C5H10O 2-methylbutyraldehyde 1AC1
1952 C5H10O 3-Pentanone 1A1C2v
1953 C5H10O Pentanal 1A'C1
1954 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1955 C5H12O 3-Pentanol 1AC1
1956 C4F2 difluorobutadiyne   
1957 ClCOClCO Oxalyl chloride 1AGC2h
1958 B2F4 Diboron tetrafluoride 1AGD2h
1959 B2Cl4 Diboron tetrachloride 1A1D2
1960 C2ClF3 Ethene, chlorotrifluoro-   
1961 CF2CCl2 difluorodichloroethylene 1A1C2v
1962 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1963 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1964 C2Br4 tetrabromoethene   
1965 CF3OF Trifluoromethylhypofluorite 1A'Cs
1966 SiF5- silicon pentafluoride anion   
1967 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1968 PF5 Phosphorus pentafluoride 1A1'D3h
1969 AsF5 Arsenic pentafluoride 1A1'D3h
1970 SF5 Sulfur pentafluoride 2A1C4v
1971 SF5+ pentafluoro sulfur cation 1A1'D3h
1972 BrF5 bromine pentafluoride 1A1C4v
1973 ClF5 chlorinepentafluoride 1A1C4v
1974 IF5 pentafluoroiodine   
1975 CF3CHO trifluoroacetaldehyde 1A'Cs
1976 CCl3CHO trichloroacetaldehyde 1A'Cs
1977 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1978 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
1979 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1980 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1981 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1982 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1983 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1984 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1985 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1986 CF3COOH trifluoroacetic acid 1A'Cs
1987 C4H3ClO Furan, 2-chloro 1A'Cs
1988 C4H3ClO Furan,3-chloro 1A'Cs
1989 C4H8O2 Butanoic acid 1AC1
1990 C6H5CH2 benzyl radical 2B1Cs
1991 C7H7 cycloheptatrienyl radical 2A2C2v
1992 C7H7+ cycloheptatrienyl cation 1A1'D7h
1993 C6H5CH3 toluene 1A'Cs
1994 C7H8 Norbornadiene 1A1C2v
1995 C7H12 Norbornane 1A1C2v
1996 C7H14 cycloheptane 1AC2
1997 C7H16 2-methylhexane 1AC1
1998 C7H16 heptane 1A1C2v
1999 CH(CN)3 tricyanomethane   
2000 HN=C=C(CN)2 Dicyanoketenimine   
2001 C6H13N cyclohexanamine 1AC1
2002 C6H15N triethylamine 1AC3
2003 C4H2O3 Maleic Anhydride 1A1C2v
2004 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2005 C5H4O2 furfural 1A'OCCO cis
2006 C5H4O2 furfural 1A'OCCO trans
2007 C6H5OH phenol 1A'Cs
2008 C6H6O 2,5-Cyclohexadienone 1A1C2v
2009 HO2CCHNH2CH2OH Serine 1AC1
2010 C5H8O2 Acetylacetone 1AC2
2011 C7H10 Norbornene   
2012 C6H10O cyclohexanone 1A'Cs
2013 C6H12O Oxepane   
2014 C3H7OC3H7 di-n-propyl ether 1A1C2v
2015 C3H7OC3H7 di-n-propyl ether 1AC2
2016 F2CCCF2 tetrafluoroallene   
2017 CF3COO- trifluoro acetate anion 1A'Cs
2018 CF3COF trifluoroacetyl fluoride 1A'Cs
2019 PF6 Hexafluorophosphate neutral 2B2C2v
2020 PF6- Hexafluorophosphate ion 1A1GOh
2021 SF6 Sulfur Hexafluoride 1A1GOh
2022 SeF6 Selenium hexafluoride 1A1GOh
2023 SF5Cl sulfur chloropentafluoride 1A1C4v
2024 CF3CHF2 pentafluoroethane 1A'Cs
2025 C6H5F Fluorobenzene 1A1C2v
2026 C6H5Cl chlorobenzene 1A1C2v
2027 C6H5Br bromobenzene 1A1C2v
2028 C8H6 Calicene 1A1C2v
2029 C6H5CCH phenylacetylene 1A1C2v
2030 C8H6 benzocyclobutadiene 1A1C2v
2031 C8H6 Pentalene 1AgC2h
2032 C6H5CHCH2 Styrene 1A'Cs
2033 C8H8 cubane 1A1GOh
2034 C8H8 cyclooctatetraene 1A1D2d
2035 C6H5CH2CH3 Ethylbenzene 1A'Cs
2036 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2037 C8H14 Bicyclo[2.2.2]octane 1A1D3
2038 C8H16 cyclooctane 1A1D4d
2039 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2040 C8H18 Octane 1AGC2h
2041 C6H5CN phenyl cyanide 1A1C2v
2042 C6H12N2 Triethylenediamine 1A1'D3h
2043 S4N4 Tetrasulfur tetranitride   
2044 S8 Octasulfur 1A1D4d
2045 C6H4O2 parabenzoquinone 1AgD2h
2046 C6H5CHO benzaldehyde 1A'Cs
2047 C6H5OCH3 Anisole 1A'Cs
2048 C5H9NO2 Proline 1AC1
2049 C6H12O2 Methyl pivalate 1AC1
2050 C6H12O2 Hexanoic acid 1A1Cs
2051 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2052 C4F4 tetrafluorcyclobutadiene 1AGC2h
2053 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2054 CF3CF2Cl pentafluorochloroethane 1A'Cs
2055 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2056 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2057 C2F6 hexafluoroethane 1A1gD3d
2058 C2Cl6 hexachloroethane 1A1gD3d
2059 C6H4F2 orthodifluorobenzene 1A1C2v
2060 C6H4F2 1,4-difluorobenzene 1AgD2h
2061 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2062 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2063 C6H4Cl2 1,4-dichlorobenzene   
2064 C6H5NO nitrosobenzene 1A'Cs
2065 C9H8 Indene 1A'Cs
2066 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2067 C9H12 n-propyl benzene 1A'Cs
2068 C9H20 Nonane 1A1C2v
2069 C(CN)4 tetracyanomethane 1A1Td
2070 C5H4N4 purine 1ACs
2071 C8H7N Indole 1A'Cs
2072 C3H3N3O3 cyanuric acid 1A1'D3h
2073 C6H5COOH benzoic acid 1A'Cs
2074 CH3COC6H5 acetophenone 1AC1
2075 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2076 C3F6 hexafluoropropene   
2077 C6H3F3 Benzene trifluoride 123 1A1C2v
2078 C8H18O 1-Octanol   
2079 C10H8 Azulene 1A1C2v
2080 C10H8 naphthalene 1AgD2h
2081 C10H10 bullvalene   
2082 C10H16 adamantane 1A1Td
2083 C6N4 Tetracyanoethylene 1AGD2h
2084 C10H22 Decane 1AGC2h
2085 C4F6 perfluorobutadiene 1AgC2h
2086 C4F6 perfluorobutadiene 1AC2
2087 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2088 C3F8 perfluoropropane 1A1C2v
2089 B12H12-- Dodecahydrododecaborate(2-)   
2090 C12H8 biphenylene 1AgD2h
2091 C12H10 biphenyl 1AD2
2092 C12H10 Heptalene 1AC2
2093 C6H12O6 Inositol 1A1GD3d
2094 C6F6 hexafluorobenzene 1A1GD6h
2095 S2F10 disulphur decafluoride   
2096 C13H10 Fluorene   
2097 C14H10 Anthracene 1AgD2h
2098 C14H14 Bibenzyl 1AC2
2099 C12H10N2 azobenzene 1AGC2h
2100 C6H5COC6H5 benzophenone 1AC2
2101 C16H10 Pyrene 1AgD2h
2102 C19H16 Triphenylmethane 1AC3
2103 C24H12 Coronene 1A1GD6h
2104 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 SiH4+ Silane cation sih4+  
9 Cr Chromium atom cr  
10 Mn Manganese atom mn  
11 I- Iodine atom anion iodine-  
12 I+ Iodine atom cation iodine+  
13 HI+ Hydrogen iodide cation hi+  
14 H2I+ Iodonium h2i+  
15 Fe Iron atom fe  
16 Co Cobalt atom cobalt  
17 Ni Nickel atom ni  
18 Li2+ lithium diatomic cation li2+  
19 TiN Titanium mononitride tin  
20 SbN Antimony nitride sbn  
21 SeS- selenium monosulfide anion ses-  
22 CH3O Methoxy radical ch3o  
23 H2ONH3 Water Ammonia Dimer h2onh3  
24 KI Potassium Iodide ki  
25 ZnF- Zinc monofluoride anion znf-  
26 ZnF+ Zinc monofluoride cation znf+  
27 SbF Antimony monofluoride sbf  
28 SbCl Antimony monochloride sbcl  
29 IO Iodine monoxide io  
30 FHF Hydrogen difluoride fhf  
31 C3H3+ cyclopropenyl cation cpr+  
32 CuCN Copper cyanide cucn  
33 HCNN diazomethyl radical hcnn  
34 NH2BHNH2 diaminoborane nh2bhnh2  
35 NH2CH2NH3+ diaminoethane, protonated pdam  
36 CS2H+ Carbon disulfide, protonated cs2h+  
37 HNNO nitrosoazane hnno  
38 CH3CO- Acetyl anion ch3co-  
39 NH3CHO+ Formamide, N-Protonated nh3cho+  
40 H2OH2CO water formaldehyde dimer h2oh2co  
41 CH3OHH2O methanol water dimer ch3ohh2o  
42 H2OCH3OH water methanol dimer h2och3oh  
43 ZnCl2 Zinc dichloride zncl2  
44 CH2CHF+ fluoroethene cation ch2chf+  
45 CH3SiFH2 fluoromethylsilane ch3sifh2  
46 C2H5I Ethyl iodide c2h5i  
47 B(CH3)3 trimethylborane bme3  
48 SiH(CH3)3 trimethylsilane trimsi  
49 C3H7N Azetidine azet  
50 Li2O2 dilithium dioxide li2o2  
51 CO3 Carbon trioxide co3  
52 C2H2CO cyclopropenone c2h2co  
53 HCCCHO 2-propynal hcccho  
54 C2H2O2+ Ethanedial cation c2h2o2+  
55 H2CS3 thiocarbonic acid h2cs3  
56 C3H4O 2-Propyn-1-ol c107197  
57 C3H4O Methylketene c6004440  
58 NH2CONH2+ Urea cation urea+  
59 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
60 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
61 HCOOHH2O Formic acid water dimer hcoohh2o  
62 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
63 CH3COHCH3+ acetone, protonated acetoneh+  
64 H2OCH3OCH3 water dimethylether dimer h2och3och3  
65 Na2F2 Sodium Fluoride Dimer na2f2  
66 AlBr3 Aluminum Bromide albr3  
67 ClO3 Chlorine trioxide clo3  
68 BrO3- Bromate anion bro3-  
69 AsBr3 Arsenic tribromide asbr3  
70 CHCl2I dichloroiodomethane chcl2i  
71 CHI3 Iodoform chi3  
72 C2H2Br2 1,1-dibromoethene c2h2br2  
73 CH2FCHO Fluoroacetaldehyde ch2fcho  
74 CH2CFCH3 2-fluoropropene 2fpro  
75 C3H9O+ trimethyl oxonium cation c3h9o+  
76 C5H7 1,3-pentadienyl radical pdyl  
77 CH3CCCH2CH3 2-Pentyne 2pentyne  
78 C2H3N3 1H-1,2,4-Triazole c288880  
79 C4H5N 2H-pyrrole pyrrole2  
80 C4H5N 3H-pyrrole pyrrole3  
81 CH2CHCH2CN Allylcyanide ch2chch2cn  
82 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
83 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
84 CH3C(O)OO acetyl peroxy radical ch3coo2  
85 C4H4O+ Furan cation furan+  
86 C4H8O Furan, tetrahydro- thf  
87 C4H10O+ 1-Butanol cation butanol1+  
88 CCl4+ Carbon tetrachloride cation ccl4+  
89 CF3I trifluoroiodomethane cf3i  
90 CBr3I tribromoiododmethane cbr3i  
91 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
92 CHClCCHCl 1,3-dichloroallene chclcchcl  
93 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
94 NH3BCl3 Amminetrichloroboron nh3bcl3  
95 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
96 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
97 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
98 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
99 C4H9F 1-fluorobutane butaf1  
100 CH3CHFCH2CH3 2-fluorobutane butaf2  
101 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
102 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
103 C6H6 2,4-Hexadiyne hexadiyne  
104 C6H6 3,4-Dimethylenecyclobutene cb34m  
105 C6H6+ Benzene cation c6h6+  
106 C6H8 (E)-hexa-1,3,5-triene c821078  
107 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
108 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
109 C6H8 1,3-Cyclohexadiene cyhexadiene13  
110 C6H8 3-Methylenecyclopentene c930267  
111 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
112 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
113 C6H10 1,3-Hexadiene, (E)- hexdi13e  
114 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
115 C6H10 1,4-Hexadiene, (E)- hexdi14t  
116 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
117 C6H10 1-Butyne, 3,3-dimethyl- c917920  
118 C6H10 1-Hexyne hexyne1  
119 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
120 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
121 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
122 C6H10 2-Hexyne c764352  
123 C6H10 Cyclopentene, 1-methyl- c693890  
124 C6H10 Cyclopentene, 3-methyl- c1120623  
125 C6H10 Cyclopentene, 4-methyl- c1759815  
126 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
127 C6H12 (E)-3-methylpent-2-ene c616126  
128 C6H12 (Z)-3-methylpent-2-ene c922623  
129 C6H12 2,3-dimethyl-but-2-ene tmeet  
130 C6H12 3-methylenepentane c760214  
131 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
132 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
133 C6H12 Cyclopentane, methyl- c96377  
134 C6H12 Ethylcyclobutane c4806615  
135 C6H14 Butane, 2,2-dimethyl- buta22  
136 C6H14 Hexane hexane  
137 C6H14 Pentane, 2-methyl- penta2  
138 C6H14 Pentane, 3-methyl- penta3  
139 C4N2 2-Butynedinitrile c4n2  
140 C3H3N3 1,3,5-Triazine triazine135  
141 CH3N5 5-Aminotetrazole c4418615  
142 C4H4N2 1,3-Diazine diazine13  
143 C4H4N2 Pyridazine pyridazine  
144 C4H4N2 Succinonitrile c110612  
145 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
146 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
147 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
148 C5H5N E-2,4-pentadienenitrile bdcn  
149 C5H5N Pyridine pyridine  
150 C4H6N2 1H-Imidazole, 2-methyl- c693981  
151 C5H7N (E)-2-Pentenenitrile c26294984  
152 C5H7N (E)-3-Pentenenitrile c16529661  
153 C5H7N (Z)-2-Pentenenitrile c25899507  
154 C5H7N 1H-Pyrrole, 1-methyl- c96548  
155 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
156 C5H9N Butanenitrile, 2-methyl- c18936179  
157 C5H9N Pentanenitrile c110598  
158 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
159 C5H11N Cyclopentanamine cypentam  
160 C4H12N2 1,2-Butanediamine c4426486  
161 C4H12N2 2-Methyl-1,2-propanediamine c811938  
162 Li2CO3 Lithium Carbonate li2co3  
163 C4H4O2 2(5H)-Furanone furanone  
164 C4H4O2 2-Oxetanone, 4-methylene- c674828  
165 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
166 C3H4S3 1,3-Dithiolane-2-thione c822388  
167 C4H5NO 3-Methylisoxazole isox3m  
168 C4H5NO Isoxazole, 5-methyl- c5765446  
169 C4H5NS 4-Methylthiazole c693958  
170 C5H6S Thiophene, 2-methyl- c554143  
171 C5H6S Thiophene, 3-methyl- c616444  
172 C4H6O2 2-Propenoic acid, methyl ester c96333  
173 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
174 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
175 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
176 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
177 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
178 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
179 CH6N4S Carbonothioic dihydrazide thiacarb  
180 C2H6N2O2 Dimethylnitroamine c4164287  
181 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
182 C2H6O3S Sulfurous acid, dimethyl ester c616422  
183 C4H7NO Methacrylamide c79390  
184 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
185 HCONH2CN2H4 formamide aminomethanimine dimer d13  
186 CH3CH(CH3)ONO Isopropyl nitrite c541424  
187 NH2COOC2H5 Urethane urethane  
188 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
189 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
190 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
191 NH2CONHC2H5 Urea, ethyl- c625525  
192 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
193 C4H8O2 1,4-Dioxane dioxan14  
194 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
195 C4H8OS s-Ethyl thioacetate c625605  
196 C3H8O3 1,2,3-Propanetriol glycerin  
197 C3H8O2S (Methylsulfonyl)ethane c594434  
198 C4H9NO Butanamide c541355  
199 C4H9NO Propanamide, 2-methyl- c563837  
200 C5H10O 2-Butanone, 3-methyl- c563804  
201 C5H10O 2H-Pyran, tetrahydro- c142687  
202 C5H10O 2-Pentanone mpk  
203 C5H10O Cyclopentanol c96413  
204 C5H10O Oxetane, 3,3-dimethyl- c6921353  
205 C5H10S 3-Ethylthio-1-propene c5296628  
206 C5H10S Cyclopentanethiol c1679078  
207 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
208 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
209 C4H10O2 1,1-Dimethoxyethane c534156  
210 C4H10O2 1,3-Butanediol budiol13  
211 C4H10O2 1,4-Butanediol budiol14  
212 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
213 C4H10OS Diethyl sulfoxide c70291  
214 C4H10S2 1,4-Butanedithiol budisl14  
215 C4H11NO Diethylhydroxylamine c3710847  
216 C5H12O 1-Butanol, 2-methyl- c137326  
217 C5H12O 1-Butanol, 3-methyl- c123513  
218 C5H12O 1-Pentanol pentanol1  
219 C5H12O 2-Butanol, 3-methyl- c598754  
220 C5H12O 2-Pentanol peol2  
221 C5H12O Butane, 1-methoxy- meobu  
222 C5H12O Propane, 1-ethoxy- proet  
223 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
224 C5H12S 1-Butanethiol, 2-methyl- c1878188  
225 C5H12S 1-Butanethiol, 3-methyl- c541311  
226 C5H12S 1-Pentanethiol c110667  
227 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
228 C5H12S 2-Butanethiol, 2-methyl- c1679090  
229 C5H12S 2-Butanethiol, 3-methyl- c2084186  
230 C5H12S Butane, 1-(methylthio)- c628295  
231 C5H12S Ethyl propyl sulfide c4110503  
232 C5H12S Propane, 2-(ethylthio)- c5145993  
233 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
234 CF3CN Acetonitrile, trifluoro- cf3cn  
235 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
236 C2F4 Tetrafluoroethylene c2f4  
237 C2F4+ Tetrafluoroethylene cation c2f4+  
238 C2FCl3 fluorotrichloroethene c2fcl3  
239 C2Cl4 Tetrachloroethylene c2cl4  
240 PCl5 Phosphorus pentachloride pcl5  
241 SbCl5 Antimony pentachloride sbcl5  
242 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
243 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
244 C4H8Cl2 1,4-Dichlorobutane c110565  
245 C4H8Cl2 Butane, 1,2-dichloro- c616217  
246 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
247 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
248 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
249 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
250 C5H11Cl Pentane, 1-chloro- pencl1  
251 C7H8 cycloheptatriene cht  
252 C7H8 Quadricyclane qucy  
253 C7H16 3-methylhexane hex3m  
254 C6H7N 2-Methylpyridine mp  
255 C6H5NH2 aniline aniline  
256 C6H13N 2-Methylpiperidine pip2m  
257 N2O5 Dinitrogen pentoxide n2o5  
258 C6H5O phenoxy radical phenoxy  
259 C5H5NO 2(1H)-Pyridinone c72762006  
260 C5H5NO 2(3H)-Pyridinone c9000048  
261 C5H5NO 2(5H)-Pyridinone c9000037  
262 C5H5NO 2-Pyridinol c109104  
263 C5H5NO 3(2H)-Pyridinone c9000004  
264 C5H5NO 3(4H)-Pyridinone c9000026  
265 C5H5NO 3(6H)-Pyridinone c9000015  
266 C5H5NO 3-Pyridinol c109002  
267 C5H5NO 4(1H)-Pryidinone c9000060  
268 C5H5NO 4(3H)-Pryidinone c9000059  
269 C5H5NO 4-Pyridinol c626642  
270 C6H6O 2,4-Cyclohexadienone c24599573  
271 C6H5SH Benzenethiol phsh  
272 C4H8O2S Sulfolane sulfolane  
273 CH(C2H3)3 trivinyl methane tvm  
274 C6H12O hexanal c6h12o  
275 CF3COCl trifluoroacetyl chloride cf3cocl  
276 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
277 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
278 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
279 CCl3CHCl2 pentachloroethane ccl3chcl2  
280 CH3C6H4CH3 meta-xylene mxylene  
281 CH3C6H4CH3 paraxylene pxylene  
282 C4O4-- squarate dianion c4o4--  
283 C4H4N2O2 Uracil uracil  
284 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
285 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
286 IF7 Iodine heptafluoride if7  
287 C6H4F2 metadifluorobenzene mdfb  
288 C6H5NO2 Nitrobenzene c6h5no2  
289 C6N4- tetracyanoethylene anion tcne-  
290 Fe(CO)5 Iron pentacarbonyl ipc  
291 Fe(C5H5)2 ferrocene fecp2  
292 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
293 C12H8 Acenaphthylene acenaph  
294 C14H10 Phenanthrene phenanthrene  
295 C18H12 Tetracene tetracene