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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 B3LYP /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 cation 2B1C2v
163 CH4+ Methane cation 2T2Td
164 CH4+ Methane cation 2B2D2d
165 CHD3 methane-d3 1A1C3v
166 SiH2D2 silane-d2   
167 SiH4 Silane 1A1Td
168 GeH4 Germane 1A1Td
169 SnH4 Stannane   
170 SiH5+ Silane, protonated   
171 N Nitrogen atom 4SKh
172 N- Nitrogen atom anion 3SKh
173 N+ Nitrogen atom cation 3PKh
174 P Phosphorus atom 4SKh
175 P- Phosphorus atom anion 3PKh
176 P+ Phosphorus atom cation 3PKh
177 V Vanadium atom 4FKh
178 V+ Vanadium atom cation 5DKh
179 As Arsenic atomic 4SKh
180 As- Arsenic anion 3PKh
181 As+ Arsenic cation 3PKh
182 Sb Antimony atom   
183 NH Imidogen 3Σ-C∞v
184 NH Imidogen 1Σ+C∞v
185 NH- Imidogen anion 2ΠC∞v
186 NH+ imidogen cation 2ΠC∞v
187 PH phosphorus monohydride 3Σ-C∞v
188 PH phosphorus monohydride 1ΔC∞v
189 PH- phosphorus monohydride anion 2ΠC∞v
190 PH+ phosphorus monohydride cation 2ΠC∞v
191 AsH Arsenic monohydride 3ΣC∞v
192 AsH Arsenic monohydride 1ΣC∞v
193 AsH+ Arsenic monohydride cation 2ΠC∞v
194 SbH Antimony monohydride   
195 ND2 Amidogen-d2 2B1C2v
196 NH2 Amino radical 2B1C2v
197 NH2- amino anion 1A1C2v
198 NH2+ Amino cation 3B1C2v
199 NH2+ Amino cation 1A1C2v
200 PH2 Phosphino radical 2B1C2v
201 PH2- Phosphino anion 1A1C2v
202 PH2+ Phosphino cation 1A1C2v
203 AsH2 Arsenic dihydride 2A1C2v
204 AsH2+ Arsenic dihydride cation 1A1C2v
205 ND3 Ammonia-d3 1A1C3v
206 NH3 Ammonia 1A1C3v
207 NH3- Ammonia anion 2A1C3v
208 NH3+ ammonia cation 2A2"D3h
209 PH3 Phosphine 1A1C3v
210 PH3+ Phosphine cation 2A1C3v
211 AsH3 Arsine 1A1C3v
212 AsH3+ Arsine cation 2A1C3v
213 SbH3 Stibine   
214 AsH4+ Arsonium   
215 NH4 Ammonium radical   
216 NH4+ ammonium cation 1A1Td
217 PH4 Phosphoranyl radical   
218 PH4+ phosphonium cation   
219 O Oxygen atom 3SKh
220 O- Oxygen atom anion 2PKh
221 O+ Oxygen atom cation 4SKh
222 S Sulfur atom 3PKh
223 S Sulfur atom   
224 S- Sulfur atom anion 2PKh
225 S+ Sulfur atom cation 4SKh
226 Se Selenium atom 3PKh
227 Se- Selenium atom anion 2PKh
228 Se+ Selenium atom cation 4SKh
229 Te Tellurium atom   
230 Te+ Tellurium atom cation   
231 DO Hydroxyl-d 2ΠC∞v
232 OH Hydroxyl radical 2ΠC∞v
233 OH- hydroxide anion 1ΣC∞v
234 OH+ hydoxyl cation 3ΣC∞v
235 OH+ hydoxyl cation 1ΣC∞v
236 DS Mercapto-d 2ΠC∞v
237 HS Mercapto radical 2ΠC∞v
238 HS- mercapto anion 1ΣC∞v
239 HS+ sulfur monohydride cation 3ΣC∞v
240 CrH Chromium hydride 6ΣC∞v
241 CrH+ Chromium hydride cation 5ΣC∞v
242 HSe Selenium monohydride 2ΠC∞v
243 HSe- selenium monohydride anion 1ΣC∞v
244 HSe+ selenium monohydride cation 3ΣC∞v
245 HSe+ selenium monohydride cation 1ΣC∞v
246 TeH Telluryl radical   
247 D2O Deuterium oxide 1A1C2v
248 H2O Water 1A1C2v
249 H2O- water anion 2A1C2v
250 H2O- water anion 2A'Cs
251 H2O+ water cation 2B1C2v
252 HDO Water-d1 1A1C2v
253 D2S Hydrogen sulfide-d2 1A1C2v
254 H2S Hydrogen sulfide 1A1C2v
255 H2S- Hydrogen sulfide anion 2A'Cs
256 H2S+ Hydrogen sulfide cation 2B1C2v
257 H2Se Hydrogen selenide 1A1C2v
258 H2Se+ Hydrogen selenide cation 2B1C2v
259 H2Te Hydrogen Telluride   
260 H3O+ hydronium cation 1A1C3v
261 H3S+ Sulfonium cation 1A1C3v
262 H3Se+ Hydrogen Selenide, protonated 1A1C3v
263 F Fluorine atom 2PKh
264 F- Fluorine atom anion 1SKh
265 F+ Fluorine atom cation 3SKh
266 F+ Fluorine atom cation 1DKh
267 Cl Chlorine atom 2PKh
268 Cl- Chlorine atom anion 1SKh
269 Cl+ Chlorine atom cation 3PKh
270 Cl+ Chlorine atom cation 1DKh
271 Br Bromine atom 2PKh
272 Br- Bromine atom anion 1SKh
273 Br+ Bromine atom cation 3PKh
274 I Iodine atom 2PKh
275 DF Hydrofluoric acid-d 1ΣC∞v
276 HF Hydrogen fluoride 1ΣC∞v
277 HF- hydrogen fluoride anion 2ΣC∞v
278 HF+ hydrogen fluoride cation 2ΠC∞v
279 DCl Hydrochloric acid-d 1ΣC∞v
280 HCl Hydrogen chloride 1ΣC∞v
281 HCl- hydrogen chloride anion 2ΣC∞v
282 HCl+ hydrogen chloride cation 2ΠC∞v
283 HBr hydrogen bromide 1ΣC∞v
284 HBr- hydrogen bromide anion 2ΣC∞v
285 HBr+ hydrogen bromide cation 2ΠC∞v
286 HI Hydrogen iodide 1ΣC∞v
287 H2F+ dihydrogen fluoride cation 1A1C2v
288 H2Cl+ dihydrogen monochloride cation 1A1C2v
289 H2Br+ protonated hydrogen bromide 2A1C2v
290 Ne Neon atom 1SKh
291 Ne Neon atom   
292 Ne- Neon atom anion 2SKh
293 Ne+ Neon atom cation 2PKh
294 Ar Argon atom 1SKh
295 Ar- Argon atom anion 2SKh
296 Ar+ Argon atom cation 2PKh
297 Kr Krypton atom 1SKh
298 Kr+ Krypton cation 2PKh
299 Xe Xenon atom 1SKh
300 HeLi+ Helium Lithium cation   
301 NeH neon hydrogen 2ΣC∞v
302 NeH+ neon hydrogen cation 1ΣC∞v
303 ArH+ Argon hydride cation 1ΣC∞v
304 KrH+ Protonated Krypton 1ΣC∞v
305 XeH+ Xenon, protonated 1ΣC∞v
306 H2Ar H2 Ar dimer 1ΣC∞v
307 Li2 Lithium diatomic 1ΣgD∞v
308 Li2- lithium diatomic anion 2ΣuD∞h
309 Li2+ lithium diatomic cation 2ΣgD∞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 Ge2 Germanium diatomic 1ΣGD∞h
391 C2H Ethynyl radical 2ΣC∞v
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 1A1C2v
397 ZnCH2 Zinc methylene 1A'Cs
398 C2H2 Acetylene 1ΣgD∞h
399 C2H2+ acetylene cation 2ΠuD∞h
400 C2H2+ acetylene cation   
401 CCH2 vinylidene 1A1C2v
402 CCH2 vinylidene 3B2C2v
403 H2CC- vinylidene anion   
404 HCCH- acetylene anion   
405 HCCH- acetylene anion   
406 Si2H2 disilyne   
407 Si2H2 disilyne   
408 Si2H2 disilyne   
409 Si2H2 disilyne   
410 CH3Li methyl lithium 1A1C3v
411 CuCH3 monomethyl copper 1A1C3v
412 ZnCH3 Zinc monomethyl 2A1C3v
413 CH2BH methyleneborane 1A1C2v
414 C2H3 vinyl 2A'Cs
415 C2H3- vinyl anion 1A'Cs
416 C2H3+ vinyl cation 1A1C2V bridging H
417 C2H3+ vinyl cation 1A1C2V HCCH2
418 C2H4 Ethylene 1AgD2h
419 C2H4- Ethylene anion 2B2gD2h
420 C2H4- Ethylene anion 2AgC2h
421 C2H4+ Ethylene cation 2B3uD2h
422 C2H4+ Ethylene cation 2B3D2
423 CH3CH methylmethylene 3A"Cs
424 CH2SiH2 silaethylene 1A1C2v
425 Si2H4 Disilene   
426 Si2H4 Disilene   
427 Si2H4 Disilene   
428 CH3BH2 methylborane 1A'Cs
429 C2H5 Ethyl radical 2A'Cs
430 C2H5- Ethyl anion 1A'Cs
431 C2H5+ Ethyl cation 1A1C2v
432 C2H5+ Ethyl cation 1A'Cs
433 C2H6 Ethane 1A1gD3d
434 C2H6 Ethane 1A1'D3h
435 C2H6+ ethane cation 2BgC2h
436 C2H6+ ethane cation 2AgCi
437 CH3SiH3 methyl silane 1A1C3
438 Si2H6 disilane 1EuD3d
439 GeH3CH3 methyl germane 1A1C3v
440 C2H7+ Ethane, protonated 1AC2
441 C2H7+ Ethane, protonated 1A1gD3d
442 LiN Lithium Nitride 3ΣC∞v
443 LiN Lithium Nitride 1ΣC∞v
444 LiN+ Lithium Nitride cation 4ΣC∞v
445 LiP Lithium monophosphide   
446 LiP Lithium monophosphide   
447 BeN Beryllium mononitride 4ΣC∞v
448 BeN Beryllium mononitride 2ΠC∞v
449 BeN- Beryllium mononitride anion 1ΣC∞v
450 BeN+ Beryllium mononitride cation 3ΣC∞v
451 BeN+ Beryllium mononitride cation 1ΣC∞v
452 MgN Magnesium Nitride   
453 MgN Magnesium Nitride   
454 BN- boron nitride anion 2ΣC∞v
455 AlN- aluminum mononitride anion 2ΣC∞v
456 AlN+ aluminum mononitride cation 2ΠC∞v
457 BP Boron monophosphide 3ΠC∞v
458 BP Boron monophosphide 1ΣC∞v
459 AlP Aluminum monophosphide 3ΣC∞v
460 AlP Aluminum monophosphide 3ΠC∞v
461 AlP Aluminum monophosphide 1ΣC∞v
462 GaN Gallium mononitride 3ΠC∞v
463 GaN Gallium mononitride 1ΣC∞v
464 GaP Gallium monophosphide 3ΣC∞v
465 GaP Gallium monophosphide 1ΣC∞v
466 GaAs Gallium arsenide 3Π 
467 GaAs Gallium arsenide 1Σ 
468 BN boron nitride 3ΠC∞v
469 BN boron nitride 1ΣC∞v
470 BN+ boron nitride cation 2ΠC∞v
471 AlN Aluminum nitride 3ΠiC∞v
472 AlN Aluminum nitride 1ΣC∞v
473 CN Cyano radical 2ΣC∞v
474 CN- cyanide anion 1ΣC∞v
475 CN+ Cyano cation 1ΣC∞v
476 CP Carbon monophosphide 2ΣC∞v
477 CP- carbon monophosphide anion 1ΣC∞v
478 CP+ carbon monophosphide cation 3ΣC∞v
479 CP+ carbon monophosphide cation 1ΣC∞v
480 SiN Silicon nitride 2ΣC∞v
481 SiN- silicon mononitride anion 1ΣC∞v
482 SiN+ silicon mononitride cation 3ΠC∞v
483 SiP Silicon monophosphide 2ΠC∞v
484 SiP- Silicon monophosphide anion 1ΣC∞v
485 SiP+ Silicon monophosphide cation 3ΣC∞v
486 SiP+ Silicon monophosphide cation 1ΣC∞v
487 N2 Nitrogen diatomic 1ΣgD∞h
488 N2 Nitrogen diatomic   
489 N2- nitrogen diatomic anion 2ΠgD∞h
490 N2+ diatomic nitrogen cation 2ΣgD∞h
491 PN Phosphorus mononitride 1ΣC∞v
492 PN- phosphorus nitride anion 2ΠC∞v
493 PN+ phosphorus nitride cation 2ΠC∞v
494 P2 Phosphorus diatomic 1ΣgD∞h
495 P2- phosphorus diatomic anion 2ΠgD∞h
496 P2+ phosphorus diatomic cation 2ΠUD∞h
497 AsN Arsenic mononitride 1ΣC∞v
498 AsP Arsenic monophosphide 1ΣC∞v
499 As2 Arsenic diatomic 1ΣgD∞h
500 HNB hydrogen nitrogen boron 2ΣC∞v
501 HNC hydrogen isocyanide 1ΣC∞v
502 HCN Hydrogen cyanide 1ΣC∞v
503 HCN- Hydrogen cyanide anion 2A'Cs
504 HCN+ hydrogen cyanide cation 2ΠC∞v
505 HNC+ hydrogen isocyanide cation   
506 HCP Phosphaethyne 1ΣC∞v
507 HCP+ Phosphaethyne cation   
508 NNH Dinitrogen monohydride 2A'Cs
509 NNH+ Dinitrogen monohydride cation 1ΣC∞v
510 HPO Hydrogen phosphorus oxide 1A'Cs
511 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
512 LiNH2 lithium amide   
513 HBNH Boranimine 1ΣC∞v
514 CNH2 Aminomethylidyne radical 2B2C2v
515 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
516 H2CN Dihydrogen cyanide radical 2B2C2v
517 H2CN+ hydrocyanonium cation 1A1C2v
518 HCNH methyleneazane 2A'CS cis
519 HCNH methyleneazane 2A'CS trans
520 HCNH+ N-protonated HCN 1ΣC∞v
521 H2NN Isodiazene   
522 N2H2 (E)-diazene 1AgC2h
523 N2H2 (Z)-Diazene 1A1C2v
524 N2H2+ trans-diazene cation 2AGC2h
525 CH2NH Methanimine 1A'Cs
526 CH2NH+ Methanimine cation   
527 CHNH2 aminomethylene   
528 CHNH2+ Aminocarbene cation   
529 CH2PH Phosphaethene 1A'Cs
530 BH2NH2 Boranamine   
531 CH2NH2+ methyleneamine cation 1A1C2v
532 N2H4 Hydrazine 1AC2
533 N2H4+ hydrazine cation 2AGC2h
534 P2H4 Diphosphine 1AC2
535 CH3NH2 methyl amine 1A'Cs
536 CH3NH2+ methyl amine cation 2A'Cs
537 CH3PH2 Methyl phosphine 1A'Cs
538 SiH3NH2 Silane, amino   
539 N2H5+ protonated hydrazine 1A'Cs
540 BH3PH3 borane phosphine   
541 BH3NH3 borane ammonia 1A1C3v
542 CH3NH3 methyl ammonium radical 2A1C3v
543 CH3NH3+ protonated methylamine 1A1C3v
544 CH3PH3+ methyl phosphine, protonated 1A1C3v
545 NH3NH3 Ammonia Dimer 1AgC2h
546 NH3NH3 Ammonia Dimer 1A'Cs
547 N2H7+ ammonia ammonium dimer   
548 LiO lithium oxide 2ΣC∞v
549 LiO- lithium oxide anion 1ΣC∞v
550 LiO- lithium oxide anion 3ΣC∞v
551 LiO+ lithium oxide cation 3ΣC∞v
552 LiO+ lithium oxide cation 1ΣC∞v
553 LiS Lithium monosulfide 2ΠC∞v
554 LiS+ Lithium sulfide cation 3ΣC∞v
555 NaO sodium monoxide 2ΣC∞v
556 NaO- sodium oxide anion 1ΣC∞v
557 NaO+ sodium oxide cation 3ΣC∞v
558 KO Potassium monoxide 2ΣC∞v
559 KO+ Potassium monoxide cation 3ΣC∞v
560 NaS Sodium sulfide 2ΠC∞v
561 CuO Copper Monoxide 2ΠC∞v
562 LiSe Lithium monoselenide   
563 BeO beryllium oxide 1ΣC∞v
564 BeO- Beryllium monoxide anion 2ΣC∞v
565 BeO+ Beryllium monoxide cation 2ΠC∞v
566 BeS beryllium sulfide 1ΣC∞v
567 MgO magnesium oxide 1Σ+C∞v
568 MgO- magnesium oxide anion 2ΣC∞v
569 MgO+ magnesium oxide cation 2ΠC∞v
570 CaO Calcium monoxide 1ΣC∞v
571 MgS magnesium sulfide 1ΣC∞v
572 MgS- magnesium sulfide anion 2ΣC∞v
573 MgS+ magnesium sulfide cation 2ΠC∞v
574 CaS Calcium sulfide 1ΣC∞v
575 ZnO zinc monoxide 1ΣC∞v
576 ZnS Zinc sulfide 1Σ+C∞v
577 BeS- Beryllium monosulfide anion 2ΣC∞v
578 BeS+ Beryllium monosulfide cation 2ΠC∞v
579 BO boron monoxide 2ΣC∞v
580 BO- boron monoxide anion 1ΣC∞v
581 AlO Aluminum monoxide 2ΣC∞v
582 AlO- Aluminum monoxide anion 1ΣC∞v
583 AlO+ aluminum monoxide cation 1ΣC∞v
584 BS boron sulfide 2ΣC∞v
585 BS- boron monosulfide anion 1ΣC∞v
586 BS+ boron monosulfide cation 1ΣC∞v
587 AlS Aluminum sulfide 2ΣC∞v
588 AlS- aluminum monosulfide anion 1ΣC∞v
589 AlS+ aluminum monosulfide cation 1ΣC∞v
590 ScO Scandium monoxide 2ΣC∞v
591 GaO Gallium monoxide 2ΣC∞v
592 GaS Gallium monosulfide   
593 BO+ boron monoxide cation 1ΣC∞v
594 CO Carbon monoxide 1ΣC∞v
595 CO Carbon monoxide 3ΠC∞v
596 CO- carbon monoxide anion 2ΠC∞v
597 CO+ carbon monoxide cation 2ΣC∞v
598 CS carbon monosulfide 1ΣC∞v
599 CS- carbon monosulfide anion 2ΠC∞v
600 CS+ carbon monosulfide cation 2ΣC∞v
601 SiO Silicon monoxide 1ΣC∞v
602 SiO- silicon monoxide anion 2ΠC∞v
603 SiO+ silicon monoxide cation 2ΣC∞v
604 SiS silicon monosulfide 1ΣC∞v
605 SiS- silicon monosulfide anion 2ΠC∞v
606 SiS+ silicon monosulfide cation 2ΣC∞v
607 TiO Titanium monoxide 3ΔC∞v
608 CSe Carbon monoselenide 1ΣC∞v
609 CSe- Carbon monoselenide anion 2ΠC∞v
610 CSe+ Carbon monoselenide cation 2ΣC∞v
611 GeO Germanium monoxide 1ΣC∞v
612 GeO+ Germanium monoxide cation 2ΣC∞v
613 GeS Germanium monosulfide 1ΣC∞v
614 SiSe Silicon Monoselenide   
615 SiSe+ Silicon Monoselenide cation   
616 GeSe Germanium monoselenide   
617 NO Nitric oxide 2ΠC∞v
618 NO- nitric oxide anion 3ΣC∞v
619 NO- nitric oxide anion 1ΔC∞v
620 NO+ nitric oxide cation 1ΣC∞v
621 NS Mononitrogen monosulfide 2ΠC∞v
622 NS- nitrogen sulfide anion 3ΣC∞v
623 NS- nitrogen sulfide anion 1ΣC∞v
624 NS+ nitrogen sulfide cation 1ΣC∞v
625 PO Phosphorus monoxide 2ΠC∞v
626 PO- phosphorus monoxide anion 3ΣC∞v
627 PO+ phosphorus monoxide cation 1ΣC∞v
628 PS phosphorus sulfide 2ΣC∞v
629 PS- phosphorus monosulfide anion 3ΣC∞v
630 PS- phosphorus monosulfide anion 1ΣC∞v
631 PS+ phosphorus monosulfide cation 1ΣC∞v
632 VO Vanadium monoxide 4Σ- 
633 AsO Arsenic monoxide 2ΠC∞v
634 NSe Nitrogen monoselenide 2ΠC∞v
635 AsS Arsenic monosulfide 2ΠC∞v
636 PSe Phosphorus monoselenide 2ΠC∞v
637 AsSe Arsenic monoselenide 2ΠC∞v
638 O2 Oxygen diatomic 3ΣgD∞h
639 O2 Oxygen diatomic 1ΔgD∞h
640 O2- oxygen diatomic anion 2ΠD∞h
641 O2-- dioxygen dianion   
642 O2+ diatomic oxygen cation 2ΠgD∞h
643 SO Sulfur monoxide 3ΣC∞v
644 SO Sulfur monoxide 1ΣC∞v
645 SO- sulfur monoxide anion 2ΠC∞v
646 SO+ sulfur monoxide cation 2ΠC∞v
647 S2 Sulfur diatomic 3ΣgD∞h
648 S2 Sulfur diatomic 1ΣD∞h
649 S2- sulfur diatomic anion 2ΠD∞h
650 S2+ sulfur diatomic cation 2ΠD∞h
651 SeO Selenium monoxide 3ΣC∞v
652 SeO Selenium monoxide 1?C∞v
653 SeO- selenium monoxide anion 2ΠC∞v
654 SeO+ selenium monoxide cation 2ΠC∞v
655 SeS Selenium monosulfide 3ΣC∞v
656 SeS- selenium monosulfide anion 2ΠC∞v
657 SeS+ selenium monosulfide cation 2ΠC∞v
658 TeO Tellurium monoxide   
659 Se2 Selenium diatomic 3ΣgD∞h
660 Se2 Selenium diatomic 1Σg+D∞h
661 Se2- selenium diatomic anion 2ΠD∞h
662 Se2+ selenium diatomic cation 2ΠgD∞h
663 Te2 Tellurium diatomic   
664 LiOH lithium hydroxide 1ΣC∞v
665 NaOH sodium hydroxide 1ΣC∞v
666 KOH Potassium hydroxide 1ΣC∞v
667 BeOH beryllium monohydroxide 2A'Cs
668 BeOH beryllium monohydroxide 2ΣC∞v
669 MgOH magnesium hydroxide 2A'Cs
670 CaOH Calcium monohydroxide 2Σ+C∞v
671 HBO Boron hydride oxide 1ΣC∞v
672 HBS hydrogen boron sulfide 1ΣC∞v
673 COH Hydroxymethylidyne   
674 COH+ Carbon Monoxide, protonated 1ΣC∞v
675 HCO Formyl radical 2A'Cs
676 HCO- formyl anion 1A'Cs
677 HCO+ Formyl cation 1ΣC∞v
678 HCS Thioformyl radical 2A'Cs
679 HCS- Thioformyl anion 1A'Cs
680 HCS+ Thioformyl cation 1ΣC∞v
681 HNO Nitrosyl hydride 1A'Cs
682 HNO- Nitrosyl hydride anion 2A"Cs
683 HNO+ Nitrosyl hydride cation 2A'Cs
684 NOH Hydroxyimidogen 3A"Cs
685 NOH+ O-protonated nitric oxide 2A'Cs
686 HNS Sulfur imide 1A'Cs
687 HNS- Sulfur imide anion 2ACs
688 HO2 Hydroperoxy radical 2A"Cs
689 HO2- Hydroperoxy anion 1A'Cs
690 HO2+ Hydroperoxy cation 3A"Cs
691 HO2+ Hydroperoxy cation 1A'Cs
692 HSO+ Sulfur Monoxide, S-protonated   
693 SOH Sulfur Hydroxide   
694 SOH+ Sulfur Monoxide, protonated   
695 HS2 Thiosulfeno radical 2A"Cs
696 H2CO Formaldehyde 1A1C2v
697 H2CO- formaldehyde anion 2A'Cs
698 H2CO- formaldehyde anion   
699 H2CO+ formaldehyde cation 2B2C2v
700 HOCH hydroxycarbene 1A'CS trans
701 HOCH hydroxycarbene 1A'CS cis
702 H2CS Thioformaldehyde 1A1C2v
703 H2CS- thioformaldehyde anion   
704 H2CS- thioformaldehyde anion   
705 H2CS+ thioformaldehyde cation 2B2C2v
706 H2CSe Selenoformaldehyde   
707 H2NO nitroxide 2B1C2v
708 H2NO nitroxide 2A'Cs
709 H2O2 Hydrogen peroxide 1AC2
710 H2O2 Hydrogen peroxide 1AgC2h
711 H2O2+ Hydrogen peroxide cation 2BgC2h
712 H2O2+ Hydrogen peroxide cation 2A1C2v
713 H2OO water oxide   
714 HOSH hydrogen thioperoxide   
715 H2S2 Disulfane 1AC2
716 H2S2+ hydrogen disulfide cation 2BgC2h
717 H2Se2 hydrogen diselenide   
718 CH2OH Hydroxymethyl radical 2AC1
719 CH2OH+ hydroxymethyl cation 1A'Cs
720 CH3O Methoxy radical 2A'C1
721 CH3O- methoxy anion 1A1C3v
722 CH3O+ Methoxy cation 3A1C3v
723 CH3S thiomethoxy 2A'C3v
724 H2CSH+ Thioformaldehyde, protonated 1A'Cs
725 NH2OH hydroxylamine 1A'Cs
726 NH2OH+ Hydroxylamine cation   
727 NH3O Ammonia Oxide 1A1C3v
728 H2POH Phosphinous acid 1A1'CS trans
729 H2POH Phosphinous acid 1A1'CS cis
730 H3PO Phosphine oxide 1A1C3v
731 NH2SH Thiohydroxylamine   
732 NH2SH Thiohydroxylamine   
733 NH3S sulfidoazane   
734 H3O2+ hydrogen peroxide, protonated 1A'Cs
735 CH3OH Methyl alcohol 1A'Cs
736 CH3OH- Methyl alcohol anion 2A'Cs
737 CH3OH- Methyl alcohol anion 2A'CS eclipsed
738 CH3OH+ Methyl alcohol cation 2A"Cs
739 CH3OH+ Methyl alcohol cation 2AC1
740 CH3SH Methanethiol 1A'Cs
741 CH3SH+ Methanethiol cation 2A"Cs
742 SiH3OH silanol   
743 CH3SeH Methane selenol 1A'Cs
744 NH2OH2+ protonated hydroxylamine   
745 NH3OH+ N-protonated hydroxylamine   
746 H2OH2O water dimer 1A'Cs
747 CH3OH2+ Methanol, protonated 1A'Cs
748 CH3SH2+ protonated methylsulfide 1A'Cs
749 H5O2+ Dihydroxonium ion 1AC2
750 LiF lithium fluoride 1ΣC∞v
751 LiCl lithium chloride 1ΣC∞v
752 LiCl- lithium chloride anion 2ΣC∞v
753 LiCl+ lithium chloride cation 2ΠC∞v
754 NaF sodium fluoride 1ΣC∞v
755 NaF- sodium fluoride anion 2ΣC∞v
756 NaF+ sodium fluoride cation 2ΣC∞v
757 KF Potassium Fluoride 1ΣC∞v
758 NaCl Sodium Chloride 1ΣC∞v
759 NaCl- sodium chloride anion 2ΣC∞v
760 NaCl+ sodium chloride cation 2ΠC∞v
761 KCl Potassium Chloride 1ΣC∞v
762 CuF Copper monofluoride 1ΣC∞v
763 LiBr Lithium Bromide 1ΣC∞v
764 LiBr- lithium bromide anion 2ΣC∞v
765 LiBr+ lithium bromide cation 2ΠC∞v
766 CuCl Copper monochloride 1ΣC∞v
767 NaBr Sodium Bromide 1ΣC∞v
768 NaBr- sodium bromide anion 2ΣC∞v
769 NaBr+ sodium bromide cation 2ΠC∞v
770 KBr Potassium Bromide 1ΣC∞v
771 LiI Lithium Iodide   
772 NaI Sodium Iodide   
773 LiF- lithium fluoride anion 2ΣC∞v
774 LiF+ lithium fluoride cation 2ΠC∞v
775 BeF Beryllium monofluoride 2ΣC∞v
776 BeF- Beryllium monofluoride anion 1ΣC∞v
777 BeF+ Beryllium monofluoride cation 1ΣC∞v
778 BeCl beryllium monochloride 2ΣC∞v
779 MgF Magnesium monofluoride 2ΣC∞v
780 MgF- magnesium fluoride anion 1ΣC∞v
781 MgF+ magnesium fluoride cation 1ΣC∞v
782 CaF Calcium monofluoride 2ΣC∞v
783 MgCl magnesium monochloride 2ΣC∞v
784 MgCl- magnesium monochloride anion 1ΣC∞v
785 MgCl+ magnesium monochloride cation 1ΣC∞v
786 CaCl calcium monochloride 2ΣC∞v
787 TiCl Titanium Monochloride 4ΣC∞v
788 ZnF Zinc monofluoride 2ΣC∞v
789 ZnCl Zinc monochloride 2ΣC∞v
790 CaBr Calcium monobromide   
791 BeCl- beryllium monochloride anion 1ΣC∞v
792 BeCl+ beryllium monochloride cation 1ΣC∞v
793 BF Boron monofluoride 1ΣC∞v
794 BF- Boron monofluoride anion 2ΠC∞v
795 BF+ Boron monofluoride cation 2ΣC∞v
796 AlF Aluminum monofluoride 1Σ+C∞v
797 AlF- Aluminum monofluoride anion 2ΠC∞v
798 AlF+ Aluminum monofluoride cation 2ΣC∞v
799 BCl boron monochloride 1ΣC∞v
800 BCl- boron monochloride anion 2ΠC∞v
801 BCl+ boron monochloride cation 2ΣC∞v
802 AlCl Aluminum monochloride 1ΣC∞v
803 AlCl- aluminum monochloride anion 2ΠC∞v
804 AlCl+ aluminum monochloride cation 2ΣC∞v
805 ScF Scandium monofluoride 1ΣC∞v
806 BBr Boron monobromide 1ΣC∞v
807 GaF Gallium monofluoride 1ΣC∞v
808 GaF+ Gallium monofluoride cation 2ΣC∞v
809 AlBr Aluminum monobromide   
810 GaCl Gallium monochloride 1ΣGC∞v
811 GaCl+ Gallium monochloride cation 2ΣC∞v
812 AlI Aluminum monoiodide   
813 GaBr Gallium monobromide   
814 CF Fluoromethylidyne 2ΠC∞v
815 CF- carbon monofluoride anion 3ΣC∞v
816 CF- carbon monofluoride anion 1ΣC∞v
817 CF+ carbon monofluoride cation 1ΣC∞v
818 CCl carbon monochloride 2ΠC∞v
819 CCl- carbon monochloride anion 3ΣC∞v
820 CCl+ carbon monochloride cation 1ΣC∞v
821 SiF silicon monofluoride 2ΠC∞v
822 SiF- silicon monofluoride anion 3ΣC∞v
823 SiF+ silicon monofluoride cation 1ΣC∞v
824 SiCl Clorosilylidyne 2ΠC∞v
825 SiCl- silicon monochloride anion 3ΣC∞v
826 SiCl+ silicon monochloride cation 1ΣC∞v
827 CBr Carbon monobromide 2ΠC∞v
828 GeF Germanium monofluoride 2ΠC∞v
829 GeF+ Germanium monofluoride cation 1ΣC∞v
830 GeCl Germanium monochloride 2ΠC∞v
831 GeCl+ Germanium monochloride cation   
832 SiBr Silicon monobromide 2ΠC∞v
833 SiBr+ Silicon monobromide cation   
834 NF nitrogen fluoride 3ΣC∞v
835 NF nitrogen fluoride 1ΣC∞v
836 NF- nitrogen monofluorine anion 2ΠC∞v
837 NF+ nitrogen monofluoirde cation 2ΠC∞v
838 NCl nitrogen monochloride 3ΣC∞v
839 NCl nitrogen monochloride 1ΣC∞v
840 NCl- nitrogen monochloride anion 2ΠC∞v
841 NCl+ nitrogen monochloride cation 2ΠC∞v
842 PF phosphorus monofluoride 3ΣC∞v
843 PF phosphorus monofluoride 1ΔC∞v
844 PF- phosphorus monofluoride anion 2ΠC∞v
845 PF+ phosphorus monofluoride cation 2ΠC∞v
846 PCl phosphorus chloride 3ΣC∞v
847 PCl phosphorus chloride 1ΣC∞v
848 PCl- phosphorus monochloride anion 2ΠC∞v
849 PCl+ phosphorus monochloride cation 2ΠC∞v
850 AsF Arsenic monofluoride 3ΣC∞v
851 AsF Arsenic monofluoride 1ΔC∞v
852 NBr nitrogen monobromide 3Σ-C∞v
853 AsCl Arsenic monochloride 3ΣC∞v
854 PBr Phosphorus monobromide   
855 FO Oxygen monofluoride 2ΠC∞v
856 FO- flourine oxide anion 1ΣC∞v
857 FO+ fluorine monoxide cation 3ΣC∞v
858 ClO Monochlorine monoxide 2ΠC∞v
859 ClO- chlorine monoxide anion 1ΣC∞v
860 ClO+ chlorine monoxide cation 3ΣC∞v
861 ClO+ chlorine monoxide cation 1ΣC∞v
862 SF Monosulfur monofluoride 2ΠC∞v
863 SF- sulfur monofluoride anion 1ΣC∞v
864 SF+ sulfur monofluoride cation 3ΣC∞v
865 SF+ sulfur monofluoride cation 1ΣC∞v
866 SCl sulfur monochloride 2ΠC∞v
867 SCl- sulfur monochloride anion 1ΣC∞v
868 SCl+ sulfur monochloride cation 3ΣgC∞v
869 SCl+ sulfur monochloride cation 1ΣC∞v
870 BrO Bromine monoxide 2ΠC∞v
871 BrO- Bromine monoxide anion 1ΣC∞v
872 BrO+ Bromine monoxide cation   
873 SeF Selenium monofluoride 2ΠC∞v
874 SBr Sulfur monobromide radical   
875 SBr+ Sulfur monobromide cation   
876 SeCl Selenium monochloride 2ΠC∞v
877 SeBr Selenium monobromide   
878 BrCl Bromine monochloride 1ΣC∞v
879 F2 Fluorine diatomic 1ΣgD∞h
880 F2- flourine diatomic anion 2ΣuD∞h
881 F2+ flourine diatomic cation 2ΠgD∞h
882 ClF Chlorine monofluoride 1Σ+C∞v
883 ClF- clorine monofluoride anion 2ΣC∞v
884 ClF+ clorine monofluoride cation 2ΠC∞v
885 Cl2 Chlorine diatomic 1ΣgD∞h
886 Cl2- chlorine diatomic anion 2ΣuD∞h
887 Cl2+ chlorine diatomic cation 2ΠgD∞h
888 BrF Bromine monofluoride 1ΣC∞v
889 BrF- bromine fluoride anion 2ΣC∞v
890 BrF+ bromine fluoride cation 2ΠC∞v
891 BrCl- bromine chloride anion 2ΣC∞v
892 BrCl+ bromine chloride cation 2ΠC∞v
893 IF Iodine monofluoride 1ΣC∞v
894 Br2 Bromine diatomic 1ΣgD∞h
895 Br2- bromine diatomic anion 2ΣuD∞h
896 Br2+ bromine diatomic cation 2ΠgD∞h
897 ICl Iodine monochloride 1ΣC∞v
898 IBr Iodine monobromide 1ΣC∞v
899 I2 Iodine diatomic 1ΣgD∞h
900 I2+ Iodine diatomic cation 2ΠgD∞v
901 HCF Fluoromethylene 1A'Cs
902 HCF Fluoromethylene 3A"Cs
903 HCCl Chloromethylene 1A'Cs
904 HCCl Chloromethylene 3A"Cs
905 HSiF fluorosilylene   
906 HSiCl Chlorosilylene   
907 HSiBr monobromosilylene   
908 CHBr bromomethylene 1A'Cs
909 CHBr bromomethylene 3A"Cs
910 HOF Hypofluorous acid 1A'Cs
911 DOCl Hypochlorous acid-d 1A'Cs
912 HOCl hypochlorous acid 1A'Cs
913 HOCl+ hypochlorous acid cation   
914 HOBr Hypobromous acid 1A'Cs
915 HOBr+ Hypobromous acid cation 2A"Cs
916 HOI Hypoiodous acid   
917 F2H+ Fluorine, protonated 1A'Cs
918 FHF- Hydrogen difluoride anion 1ΣgD∞h
919 ClFH+ Chlorine fluoride, F-protonated   
920 FClH+ Chlorine fluoride, Cl-protonated   
921 Cl2H+ Chlorine, protonated 1A'Cs
922 CH2Br bromomethyl radical 2A'Cs
923 CH2Br bromomethyl radical   
924 CH2F fluoromethyl radical 2ACs
925 CH2F+ fluoromethyl cation   
926 CH2Cl+ chloromethyl cation   
927 CH2Cl chloromethyl radical 2A'Cs
928 CH2Cl chloromethyl radical 2B1C2v
929 NH2F monofluoroamine 1A'Cs
930 NH2Cl chloramine 1A'Cs
931 H2F2 Hydrogen fluoride dimer 1AgCs
932 CH3F+ methyl fluoride cation   
933 CD3F methylfluoride-d3 1A1C3v
934 CH3F Methyl fluoride 1A1C3v
935 CD3Cl methyl chloride d3 1A1C3v
936 CH3Cl Methyl chloride 1A1C3v
937 CH3Cl+ Methyl chloride cation   
938 SiH3F monofluorosilane 1A1C3v
939 SiH3Cl chlorosilane 1A1C1
940 CH3Br methyl bromide 1A1C3v
941 GeH3F monofluorogermane   
942 GeH3Cl monochlorogermane   
943 SiH3Br bromosilane 1A1C3v
944 CH3I methyl iodide 1A1C3v
945 SiH3I Silyl Iodide   
946 NH3Cl+ protonated monochloroammonia   
947 CH3ClH+ methyl chloride, protonated   
948 NH4Cl Ammonium chloride   
949 LiNe+ Lithium Neon cation   
950 Ne2 Neon diatomic 1ΣgD∞h
951 Ne2+ Neon diatomic cation 2ΣuD∞h
952 Ar2 Argon diatomic 1SgD∞h
953 Ar2+ Argon diatomic cation 2ΣuD∞h
954 Li3 Lithium trimer 2B2C2v
955 Li3+ Lithium trimer cation 1A1'D3h
956 C3 carbon trimer 1ΣgD∞h
957 C3 carbon trimer 1A1C2v
958 C3+ carbon trimer cation 2ΣuD∞h
959 SiC2 Silicon dicarbide   
960 C3H3 cyclopropenyl radical 2A'Cs
961 C3H3 Propargyl radical 2B1Cs
962 C3H3- Propargyl anion 1A'Cs
963 C3H3+ cyclopropenyl cation 1A1D3h
964 C3H3+ Propargyl cation 1A1C2v
965 C3H4 cyclopropene 1A1C2v
966 CH2CCH2 allene 1A1D2d
967 CH3CCH propyne 1A'C3v
968 C3H5 Allyl radical 2A2C2v
969 C3H5+ Allyl cation 1A1C2v
970 CH3CHCH 1-propenyl radical 2A'Cs
971 Zn(CH3)2 dimethyl zinc 1A1GD3d
972 C3H6 Cyclopropane 1A1'D3h
973 CH2CHCH3 Propene 1A'Cs
974 C3H7 n-Propyl radical 2A"C1
975 C3H7+ cyclopropane, protonated   
976 CH3CHCH3 Isopropyl radical 2AC2
977 CH3CHCH3+ Isopropyl cation 1AC2
978 C3H8 Propane 1A1C2v
979 SiH2(CH3)2 dimethylsilane 1A1C2v
980 Si3H8 trisilane   
981 LiCN lithium cyanide 1ΣC*V LiCN
982 LiCN lithium cyanide 1A'Cs
983 LiCN lithium cyanide 1ΣC*V LiNC
984 NaCN Sodium Cyanide 1ΣC∞v
985 NaCN Sodium Cyanide 1ACs
986 NaCN Sodium Cyanide 1ΣC∞v
987 KCN Potassium cyanide 1ΣC∞v
988 KCN Potassium cyanide 1ΣC∞v
989 KCN Potassium cyanide 1A'Cs
990 ZnCN Zinc monocyanide 2ΣC∞v
991 ZnNC Zinc isocyanide 2ΣC∞v
992 AlCN Aluminum monocyanide   
993 AlNC Aluminum isocyanide   
994 CN2 3H-Diazirin-3-ylidene 1A1C2v
995 CNN Diazocarbene   
996 NCN Cyanoimidogen 3ΣgD∞h
997 NCN Cyanoimidogen 1ΣgD∞h
998 N3 azide radical 2ΠgD∞h
999 N3- azide anion 1ΣGD∞h
1000 N3+ azide cation 3ΣgD∞h
1001 N3+ azide cation 3ΣC∞v
1002 HCCN cyanomethylene 3A"Cs
1003 HCCN cyanomethylene 3ΣC∞v
1004 HCCN cyanomethylene   
1005 HN3 hydrogen azide 1A'Cs
1006 HN3+ Hydrazoic acid cation   
1007 HNCNH diiminomethane 1AC2
1008 CH2N2 diazirine 1A1C2v
1009 CH2NN diazomethane 1A1C2v
1010 NH2CN cyanamide 1A1C2v
1011 HNNNH+ 1,2-Triazadienium   
1012 NH2NN+ hydrazoic acid, protonated   
1013 CH3CN Acetonitrile 1A1C3v
1014 CH3CN- acetonitrile anion 2EC3v
1015 CH3CN- acetonitrile anion 2A'Cs
1016 CH3CN+ Acetonitrile cation 2EC3v
1017 CH3CN+ Acetonitrile cation 2A"Cs
1018 CH3NC methyl isocyanide 1A1C3v
1019 CHNCH2 2H-Azirine   
1020 CHNHCH 1H-Azirine   
1021 H2CCNH Ethenimine   
1022 H2CNCH methyleneaminomethylene   
1023 HCCNH2 Ethynamine   
1024 HCNCH2+ 2H-Azirine cation   
1025 HNCNH2+ diiminomethane, protonated 1A'Cs
1026 NCNH3+ Cyanamide, protonated 1A1C3v
1027 NH2CNH+ cyanamide, cn protonated   
1028 NH3CN+ cyanamide, amine protonated   
1029 CH2CHNH vinylazine 2A"CS cis
1030 CH2CHNH vinylazine 2A"CS trans
1031 CH3CHN methylmethaniminyl radical 2A'Cs
1032 NHCHNH2 aminomethanimine 1AC1
1033 C2H5N Aziridine 1A'C1
1034 CH2CHNH2 aminoethene 1AC1
1035 CH2NCH3 N-methylmethanimine 1A'Cs
1036 CH3CHNH ethanimine 1A'CS NH up
1037 CH3CHNH ethanimine 1A'CS NH down
1038 C2H5NH+ Protonated Aziridine 1A1C2v
1039 C2H6N+ aziridine, protonated 1A1C2v
1040 NH2CH2NH2 diaminomethane 1A1C2v
1041 CH3CH2NH2 Ethylamine 1A'Cs
1042 CH3CH2NH2 Ethylamine   
1043 CH3NHCH3 Dimethylamine 1A'Cs
1044 CH3PHCH3 dimethylphosphine 1A'Cs
1045 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1046 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1047 Li2O dilithium oxide 1ΣgD∞h
1048 Li2O+ dilithium oxide cation 2ΠD∞h
1049 Li2S dilithium sulfide 1ΣGD∞h
1050 Li2S dilithium sulfide 1A1C2v
1051 Na2O disodium monoxide 1ΣgLinear
1052 Na2O disodium monoxide 1A1C2v
1053 Na2S Sodium sulfide   
1054 Na2S Sodium sulfide   
1055 LiO2 Lithium dioxide   
1056 NaO2 Sodium superoxide   
1057 CCO Dicarbon monoxide 3ΣC∞v
1058 CCO Dicarbon monoxide 1ΠC∞v
1059 CNO- fulminate 1ΣC∞v
1060 NCO isocyanato radical 2ΠC∞v
1061 NCO- cyanate 1ΣC∞v
1062 SCN thiocyanato radical 2ΠC∞v
1063 SCN- thiocyanide anion 1ΣC∞v
1064 BO2 Boron dioxide 2A'D∞h
1065 BO2- Boron dioxide anion 1ΣgD∞h
1066 BO2+ Boron dioxide cation 3ΣgD∞h
1067 N2O Nitrous oxide 1ΣC∞v
1068 N2O- Nitrous oxide anion 2A'Cs
1069 N2O+ Nitrous oxide cation 2ΠC∞v
1070 NNS Nitrogen sulfide 1ΣC∞v
1071 PPO Phosphorus oxide phosphide 1ΣC∞v
1072 CO2 Carbon dioxide 1ΣgD∞h
1073 CO2- Carbon dioxide anion 2A1C2v
1074 CO2+ Carbon dioxide cation 2ΠgD∞h
1075 CO2+ Carbon dioxide cation 2ΠC∞v
1076 OCS Carbonyl sulfide 1ΣC∞v
1077 OCS+ Carbonyl sulfide cation 2ΠC∞v
1078 SiO2 silicon dioxide 1ΣgD∞h
1079 CS2 Carbon disulfide 1ΣgD∞h
1080 CS2- Carbon disulfide anion 2A1C2v
1081 CS2+ Carbon disulfide cation 2ΠD∞h
1082 TiO2 Titanium dioxide 1A1C2v
1083 SiS2 Silicon disulfide 1ΣGD∞h
1084 GeO2 Germanium dioxide 1ΣgD∞h
1085 OCSe Carbonyl selenide 1ΣC∞v
1086 SCSe Carbon sulfide selenide   
1087 GeS2 Germanium disulfide 1ΣGD∞h
1088 CSe2 Carbon diselenide 1A1D∞h
1089 SCTe Carbon sulfide Telluride   
1090 NO2 Nitrogen dioxide 2A1C2v
1091 NO2- Nitrogen dioxide anion 1A1C2v
1092 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1093 NSO sulfinyl amidogen   
1094 PO2 Phosphorus dioxide 2A1C2v
1095 PO2- Phosphorus dioxide anion 1A1C2v
1096 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1097 SNO Nitrogen oxide sulfide   
1098 AsO2 Aresenic dioxide 2A1C2v
1099 O3 Ozone 1A1Cs
1100 O3- Ozone anion 2B1C2v
1101 O3+ Ozone cation 2A1C2v
1102 SO2 Sulfur dioxide 1A1C2v
1103 SO2- Sulfur dioxide anion 2B1C2v
1104 SO2+ Sulfur dioxide cation 2A1C2v
1105 SSO Disulfur monoxide 1A'Cs
1106 S3 Sulfur trimer 1A1C2v
1107 S3 Sulfur trimer   
1108 S3- Sulfur trimer anion 2B1C2v
1109 S3+ Sulfur trimer cation 2B2C2v
1110 SeO2 Selenium dioxide 1A1C2v
1111 SeO2+ Selenium dioxide cation 2A1C2v
1112 TeO2 Tellurium Dioxide   
1113 HCCO ketenyl radical 2ΠC∞v
1114 HCCO ketenyl radical 2A"Cs
1115 HCNO fulminic acid 1ΣC∞v
1116 HCNO fulminic acid 1A'Cs
1117 HNCO Isocyanic acid 1A'Cs
1118 HOCN cyanic acid 1A'Cs
1119 HNCS Isothiocyanic acid   
1120 HNCS Isothiocyanic acid   
1121 HSCN thiocyanic acid 1A'Cs
1122 HCO2- formate anion 1A1C2v
1123 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1124 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1125 HCOO formate neutral radical 2A'Cs
1126 HOCO Hydrocarboxyl radical 1A'cis
1127 HOCO Hydrocarboxyl radical 1A'trans
1128 HOCO+ Hydrocarboxyl cation 1A'Cs
1129 HNO2 Nitrous acid 1A'Cs
1130 HNO2+ nitrous acid cation 2A'Cs
1131 O3H+ protonated ozone 1A'Cs
1132 O3H+ protonated ozone   
1133 SO2H+ protonated sulfur dioxide 1A'Cs
1134 C2H2O Oxirene 1A1C2v
1135 CH2CO Ketene 1A1C2v
1136 CH2CO+ Ketene cation 2B1C2v
1137 HCCOH ethynol 1A'Cs
1138 CH2CS Thioketene   
1139 Be(OH)2 Beryllium hydroxide   
1140 Be(OH)2 Beryllium hydroxide   
1141 Be(OH)2 Beryllium hydroxide   
1142 Mg(OH)2 Magnesium dihydroxide 1AC2
1143 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1144 NH2NO Nitrosamide 1AC1
1145 CH2O2 Dioxirane 1A1C2v
1146 H2COO Dioxymethyl radical 2A'Cs
1147 H2COO+ dioxymethyl cation 2A'Cs
1148 HCOOH Formic acid 1A'Cs
1149 HCOOH Formic acid   
1150 H2O3 Hydrogen trioxide 1AC2
1151 HSSSH trisulfane 1AC2
1152 HSSSH trisulfane 1A'Cs
1153 NaOCH3 Sodium methoxide 1A1C3v
1154 CH2BOH hydroxy(methylene)borane 1A'Cs
1155 BH3CO Borane carbonyl 1A1C3v
1156 CH3BO Borane, methyloxo- 1A1C3v
1157 CH2CHO Vinyloxy radical 2A"Cs
1158 CH2COH+ ketene, protonated   
1159 CH3CO Acetyl radical 2A'Cs
1160 CH3CO+ acetyl cation 1A1C3v
1161 CH2NOH formaldoxime 1A'Cs
1162 CH3NO nitrosomethane 1A'Cs
1163 CHONH2 formamide 1A'Planar
1164 CHONH2 formamide 1ANon-Planar
1165 CNOH3 1,2-oxaziridine 1AC1
1166 HOCHNH hydroxymethylimine 1A'CS H all up
1167 HOCHNH hydroxymethylimine 1A'CS OH down
1168 HOCHNH hydroxymethylimine 1A'CS CH up
1169 CHSNH2 thioformamide   
1170 NHCHSH Methanimidothioic acid   
1171 CH2OOH CH2OOH radical 2AC1
1172 CH3OO methylperoxy radical 2A"Cs
1173 CH3OO- methylperoxy anion 1A'Cs
1174 CH3OO+ methylperoxy cation 1A'Cs
1175 C2H4O Ethylene oxide 1A1C2v
1176 C2H4O+ ethylene oxide cation   
1177 CH2CHOH ethenol 1A'Cs
1178 CH3CHO Acetaldehyde 1A'Cs
1179 CH3CHO+ acetaldehyde cation   
1180 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1181 C2H4S Thiirane 1A1C2v
1182 CH2CHSH Ethenethiol   
1183 CH3CHS Thioacetaldehyde 1A'C1
1184 H2CONH2+ protonated formamide 1A'Cs
1185 NH2CHOH+ Formamide, O-protonated   
1186 CH2(OH)2 methanediol 1AC2
1187 CH3OOH Methyl peroxide 1AC1
1188 CH3SSH Hydrogen methyl disulfide   
1189 HSCH2SH Methanedithiol   
1190 C2H4OH+ ethylene oxide, protonated 1A'Cs
1191 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1192 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1193 CH3CH2O Ethoxy radical 2A'Cs
1194 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1195 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1196 CH3OCH2 methoxymethyl radical 2AC1
1197 NH2CH2OH aminomethanol   
1198 CH3CH2OH Ethanol 1A'Cs
1199 CH3OCH3 Dimethyl ether 1A1C2v
1200 CH3CH2SH ethanethiol 1A'Cs
1201 CH3CH2SH ethanethiol 1AC1
1202 CH3SCH3 Dimethyl sulfide 1A1C2v
1203 CH3SCH3+ dimethyl sulfide cation   
1204 CH3SeCH3 dimethylselenide 1A1C2v
1205 CuF2 Copper difluoride 2ΠgD∞h
1206 ZnF2 Zinc difluoride 1ΣGD∞h
1207 CNF iso cyanogen fluoride 1ΣC∞v
1208 FCN Cyanogen fluoride 1ΣC∞v
1209 ClCN chlorocyanogen 1ΣC∞v
1210 BrCN Cyanogen bromide 1ΣC∞v
1211 ICN Cyanogen iodide 1ΣC∞v
1212 FBO Boron monofluoride monoxide   
1213 BeF2 Beryllium fluoride 1ΣgD∞h
1214 MgF2 Magnesium fluoride 1ΣgD∞h
1215 BeCl2 Beryllium chloride 1ΣgD∞h
1216 MgCl2 Magnesium dichloride 1ΣgC2v
1217 CaCl2 Calcium Chloride 1ΣgD∞h
1218 BeBr2 Beryllium bromide   
1219 CaBr2 Calcium dibromide   
1220 CaF2 Calcium difluoride 1ΣgC2v
1221 FCO Carbonyl fluoride 2A'Cs
1222 FCO+ Carbonyl fluoride cation 1ΣC∞v
1223 ClCO carbonyl monochloride 2A'Cs
1224 BF2 Boron difluoride radical 2A1C2v
1225 FNO Nitrosyl fluoride 1A'Cs
1226 ClNO Nitrosyl chloride 1A'Cs
1227 FNS Thionitrosyl fluoride 1A'Cs
1228 FSN Thiazyl fluoride 1A'Cs
1229 OPCl Phosphorus oxychloride   
1230 BrNO Nitrosyl bromide 1A'Cs
1231 INO Nitrosyl iodide 1A'Cs
1232 CF2 Difluoromethylene 1A1D∞h
1233 CF2 Difluoromethylene 3B1C2v
1234 CF2- Difluoromethylene anion 2B1C2v
1235 CF2+ Difluoromethylene cation 2A1C2v
1236 CFCl chlorofluoromethylene 1A'Cs
1237 SiF2 Silicon difluoride 1A1C2v
1238 SiF2 Silicon difluoride 3B1C2v
1239 SiF2+ Silicon difluoride cation 2A1C2v
1240 CCl2 dichloromethylene 1A1C2v
1241 CCl2- dichloromethylene anion 2B1C2v
1242 CCl2+ dichloromethylene cation 2A1C2v
1243 SiCl2 Dichlorosilylene 1A1C2v
1244 GeF2 Germanium difluoride 1A1C2v
1245 GeCl2 Germanium dichloride 1A1C2v
1246 CBr2 dibromomethylene 1A1C2v
1247 CBr2 dibromomethylene 3B1C2v
1248 FOO Dioxygen monofluoride radical 2A"Cs
1249 FOO+ Fluorine dioxide cation   
1250 ClOO chloroperoxy radical 2A"Cs
1251 ClOO+ chloroperoxy cation 1A'Cs
1252 OClO Chlorine dioxide 2B1D∞h
1253 OClO- Chlorine dioxide anion 1A'Cs
1254 OClO+ Chlorine dioxide cation 1A1C2v
1255 ClSO Sulfur chloride oxide 2A"Cs
1256 ClS2 Sulfur chloride 2A"Cs
1257 BrOO Bromine dioxide   
1258 OBrO Bromine dioxide radical 2B1C2v
1259 NF2 Difluoroamino radical 2B1C2v
1260 NF2+ Difluoroamino cation 1A1C2v
1261 PF2 Phosphorus difluoride   
1262 PF2+ Phosphorus difluoride cation   
1263 FClO chlorosyl fluoride 1A'Cs
1264 F2O Difluorine monoxide 1A1C2v
1265 ClOF Chlorine hypofluorite 1A'Cs
1266 SF2 sulfur difluoride 1A1C2v
1267 SF2- sulfur difluoride anion 2A'Cs
1268 SF2- sulfur difluoride anion 2ΠD∞h
1269 SF2+ sulfur difluoride cation 2B1C2v
1270 Cl2O Dichlorine monoxide 1A1C2v
1271 SCl2 Sulfur dichloride 1A1C2v
1272 SeF2 Selenium difluoride   
1273 BrOCl Bromine hypochlorite 1A'Cs
1274 SeCl2 Selenium Dichloride   
1275 SBr2 Sulfur dibromide   
1276 SeBr2 Selenium dibromide   
1277 BrOBr Bromine oxide 1A1C2v
1278 F3- trifluoride anion 1ΣgD∞h
1279 Cl3- trichloride anion 1ΣgD∞h
1280 Br3- tribromide anion   
1281 I3- triiodide   
1282 SFCl Sulfur chloride fluoride   
1283 HCCF Fluoroacetylene 1ΣC∞v
1284 HCCF+ fluoroacetylene cation 2ΠC∞v
1285 HCCCl Chloroacetylene 1ΣC∞v
1286 HCCBr bromoacetylene 1ΣC∞v
1287 HFCO formyl fluoride 1A'Cs
1288 HFCO+ formyl fluoride cation 2A'Cs
1289 COHCl Formyl chloride 1A'Cs
1290 COHBr Formyl bromide 1A'Cs
1291 BHF2 Difluoroborane 1A1C2v
1292 BHCl2 Borane, dichloro- 1A1C2v
1293 CHCl2 dichloromethyl radical 2B1C2v
1294 CHCl2 dichloromethyl radical 2A'Cs
1295 CHF2 difluoromethyl radical 2ACs
1296 CHF2+ difluoromethyl cation   
1297 CHFCl Chlorofluoromethyl radical   
1298 CHFCl+ Chlorofluoromethyl cation   
1299 CHCl2+ dichloromethyl cation   
1300 CHBr2 dibromomethyl radical   
1301 HOClO Chlorous acid 1AC1
1302 NHF2 difluoramine   
1303 NHCl2 dichloroamine   
1304 CH2F2 Methane, difluoro- 1A1C2v
1305 CH2FCl fluorochloromethane 1A'Cs
1306 SiH2F2 difluorosilane   
1307 CH2Cl2 Methylene chloride 1A1C2v
1308 CH2BrF Methane, bromofluoro- 1A'Cs
1309 CH2BrCl Methane, bromochloro- 1A'Cs
1310 CH2FI fluoroiodomethane   
1311 CH2Br2 dibromomethane 1A1C2v
1312 CH2ClI chloroiodomethane   
1313 CH2BrI bromoiodomethane   
1314 CH2I2 Diiodomethane   
1315 SiH2Cl2 dichlorosilane 1A1C2v
1316 CH3MgBr Methyl Magnesium Bromide   
1317 CH2CHF Ethene, fluoro- 1A'Cs
1318 C2H3Cl Ethene, chloro- 1A'Cs
1319 C2H3Br vinyl bromide 1A'Cs
1320 C2H3I Vinyl iodide   
1321 CH2FOH fluoromethanol   
1322 CH3OCl methyl hypochlorite 1A'Cs
1323 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1324 CHClCH3 1-chloroethyl radical 2AC1
1325 C2H5F fluoroethane 1A'Cs
1326 CH3CH2Cl Ethyl chloride 1A'Cs
1327 C2H5Br Ethyl bromide 1A'Cs
1328 KrF2 Krypton difluoride 1ΣGD∞h
1329 XeF2 Xenon difluoride   
1330 B4H10 Tetraborane(10) 1A1C2v
1331 C4 Carbon tetramer 3ΣgD∞h
1332 C4 Carbon tetramer   
1333 C4+ Carbon tetramer cation 2ΠgD∞h
1334 C4H2 Diacetylene 1ΣgD∞h
1335 C4H2+ diacetlyene cation 2ΠgD∞h
1336 C2H3CCH 1-Buten-3-yne 1A'C1
1337 C4H4 cyclobutadiene 1AgD2h
1338 C4H4 Tetrahedrane   
1339 H2CCCCH2 Butatriene 1AgD2h
1340 C4H6 1-Methylcyclopropene 1AC1
1341 C4H6 Cyclobutene 1A1C2v
1342 C4H6 Methylenecyclopropane 1A1C2v
1343 CH2CCHCH3 1,2-Butadiene 1A'C1
1344 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1345 CH2CHCHCH2 1,3-Butadiene 1AC2
1346 CH3CCCH3 2-Butyne 1A1'D3h
1347 CHCCH2CH3 1-Butyne 1A'Cs
1348 CH3CHCHCH2 methylallyl radical 2A"Cs
1349 C4H8 methylcyclopropane 1A'Cs
1350 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1351 CH2CHCH2CH3 1-Butene 1AC1
1352 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1353 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1354 Al(CH3)3 trimethyl aluminum 1A'C3h
1355 C(CH3)3 Tert-butyl radical 2A"C3v
1356 CH2CH(CH3)2 Isobutyl radical 2A'C1
1357 CH3CHCH2CH3 2-Butyl radical 1AC1
1358 CH3CH(CH3)CH3 Isobutane 1A1C3v
1359 CH3CH2CH2CH3 Butane 1AgAnti
1360 CH3CH2CH2CH3 Butane 1AGauche
1361 Li3N trilithium nitride 1A'D3h
1362 Li3N trilithium nitride 1A1C3v
1363 C2N2 Cyanogen 1ΣgD∞h
1364 C2N2+ Cyanogen cation 2ΠgD∞h
1365 P4 Phosphorus tetramer 1A1Td
1366 As4 Arsenic tetramer 1A1Td
1367 HCCCN Cyanoacetylene 1ΣC∞v
1368 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1369 H2CNCN cyanamide, methylene   
1370 HNCCNH Ethenediimine   
1371 C3H3N acrylonitrile 1A'Cs
1372 C3H3N+ acrylonitrile cation 2A"Cs
1373 CH3N3 methyl azide 1A'Cs
1374 NH2CCNH2 Diaminoacetylene 1AC2
1375 NH2CCNH2 Diaminoacetylene 1A1D2d
1376 NH2CH2CN Aminoacetonitrile 1A'Cs
1377 CH3NHN2+ methyl azide, protonated 1AC1
1378 C2H5CN ethyl cyanide 1A'Cs
1379 CH5N3 Guanidine 1AC1
1380 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1381 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1382 H2NCHCHNH2 diaminoethylene   
1383 CH6N3+ guanidinium 1A1'D3h
1384 CH6N3+ guanidinium 1A1D3
1385 C3H7N Cyclopropylamine 1A'C1
1386 CH7N3 triaminomethane   
1387 C4H8 cyclobutane 1A1D2d
1388 C2H8N2 Ethylenediamine 1AgC2h
1389 CH3NHNHCH3 dimethyl hydrazine 1AC2
1390 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1391 N(CH3)3 Trimethylamine 1A1C3v
1392 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1393 P(CH3)3 trimethylphosphine 1A1C3v
1394 N(SiH3)3 trisilylamine   
1395 As(CH3)3 trimethyl arsine 1A1C3v
1396 (CH3)3NH+ protonated trimethyl amine   
1397 C3H7NH3+ n-propylamine, protonated 1A'Cs
1398 K2O2 dipotassium dioxide   
1399 C3O Tricarbon monoxide 1ΣC∞v
1400 B2O2 Diboron dioxide 1ΣgD∞h
1401 ONNO NO dimer 1Agtrans C2H
1402 ONNO NO dimer 1A1cis C2V
1403 S2N2 Disulfur dinitride 1AGD2h
1404 CO3 Carbon trioxide 1A1C2v
1405 CO3-- carbonate 1A1'D3h
1406 CS3-- Carbonotrithioate   
1407 NO3 Nitrogen trioxide 2B2one short, two long
1408 NO3- nitrate anion 1A1'D3h
1409 NO3+ nitrogen trioxide cation 1A1C2v
1410 NO3+ nitrogen trioxide cation 1A1'D3h
1411 SO3 Sulfur trioxide 1A1'D3h
1412 SO3- Sulfur trioxide anion 2A1pyramidal
1413 SO3- Sulfur trioxide anion 2A2"planar
1414 SO3-- Sulfate dianion   
1415 SO3+ Sulfur trioxide cation 2A2'D3h
1416 SeO3 selenium trioxide 1A1'D3h
1417 S4 Sulfur tetramer   
1418 S4 Sulfur tetramer   
1419 S4 Sulfur tetramer   
1420 TeO3 Tellurium trioxide   
1421 HCO3- bicarbonate anion   
1422 HNO3 Nitric acid 1A'Cs
1423 HSO3 Hydroxysulfonyl radical 2AC1
1424 NH2NO2 nitramide 1A'Cs
1425 C3H2O Propadienal   
1426 C3H2O Propadienal   
1427 C2H2O2 Ethanedial 1AgC2h
1428 H2CO3 Carbonic acid 1A1C2v
1429 H2NO3+ Nitric Acid, Protonated 1A1C2v
1430 H2SO3 Sulfurous acid 1A'Cs
1431 C2H3NO Nitrosoethylene   
1432 CH3NCO methylisocyante   
1433 HOCH2CN cyanomethanol   
1434 CH3COO- acetate anion 1A'eclipsed
1435 CH3NO2 Methane, nitro- 1A'Cs
1436 CH3ONO Methyl nitrite 1A'C1
1437 NH2COOH Carbamic acid 1A'Cs
1438 NH2COOH Carbamic acid 1AC1
1439 H3BO3 Boric acid 1A'C3h
1440 H3AlO3 Aluminum hydroxide   
1441 H3CO3+ carbonic acid, protonated 1A'C3h
1442 C3H4O allenol 1A'Cs
1443 C3H4O Cyclopropanone 1A1C2v
1444 CH2CHCHO Acrolein 1A'Cs
1445 CH2CHCHO Acrolein   
1446 NH2CONH2 Urea 1AC2
1447 NH2CONH2 Urea 1A'Cs
1448 NH2CONH2 Urea 1A1C2v
1449 NH2CSNH2 Thiourea 1AC2
1450 C2H4O2 1,3-dioxetane 1AgD2h
1451 CH3COOH Acetic acid 1A'Cs
1452 CH3OCHO methyl formate 1A'Cs
1453 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1454 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1455 NH3COOH+ protonated Carbamic acid 1A'Cs
1456 CH3COCH2 Acetonyl radical 2A"Cs
1457 CH2C(OH)NH2 1-amino vinyl alchohol   
1458 CH3C(OH)=NH Ethaninidic acid   
1459 CH3CHNOH Acetaldoxime 1A'CS trans
1460 CH3CHNOH Acetaldoxime 1A'CS cis
1461 CH3CONH2 Acetamide 1A'C1
1462 HCONHCH3 N-methylformamide 1A'CS cis
1463 HCONHCH3 N-methylformamide 1A'CS trans
1464 CH3CSNH2 Ethanethioamide   
1465 CH5N2O+ urea, N-protonated 1A'Cs
1466 H2NCOHNH2+ urea, protonated 1A'Cs
1467 C2H5OO ethylperoxy radical 2A'Cs
1468 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1469 C3H5OH Cyclopropanol 1AC1
1470 C3H6O 2-Propen-1-ol 1AC1
1471 C3H6O Acetone enol 1A'Cs
1472 C3H6O Oxetane 1A1C2v
1473 C3H6O Oxetane 1A'Cs
1474 C3H6O Propylene oxide 1AC1
1475 CH3CH2CHO Propanal 1A'Cs
1476 CH3COCH3 Acetone 1A1C2v
1477 CH3COCH3- acetone anion 2A'Cs
1478 C3H6S Thietane 1A'Cs
1479 C3H6S Thiirane, methyl- 1AC1
1480 CH3CSCH3 Thioacetone 1A1C2v
1481 C2H6O2 1,2-Ethanediol 1AgC2h
1482 CH3OOCH3 dimethylperoxide 1AgC2h
1483 CH3OOCH3 dimethylperoxide 1AC2
1484 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1485 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1486 CH3SSCH3 Disulfide, dimethyl 1AC2
1487 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1488 C3H7OH 1-Propanol 1A'Cs
1489 C3H7OH 1-Propanol   
1490 CH3CHOHCH3 Isopropyl alcohol 1AC1
1491 CH3OC2H5 Ethane, methoxy- 1A'Cs
1492 C3H7SH 1-Propanethiol 1A'Cs
1493 CH3CHSHCH3 2-Propanethiol 1A'Cs
1494 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1495 Li2F2 Lithium fluoride dimer   
1496 Na2Cl2 Disodium dichloride 1AgC2h
1497 C2F2 difluoroacetylene 1ΣgD∞h
1498 C2Cl2 dichloroacetylene 1ΣgC2h
1499 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1500 FNO2 Nitryl fluoride 1A1C2v
1501 FONO Nitrosyl hypofluorite 1A'CS cis
1502 ClNO2 Nitryl chloride 1A1C2v
1503 ClONO chlorine nitrite 1A'CS cis
1504 BrONO Bromine nitrite 1A'CS trans
1505 N2F2 (Z)-Difluorodiazene 1A1C2v
1506 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1507 CF2O Carbonic difluoride 1A1C2v
1508 CF2O+ Carbonic difluoride cation   
1509 COFCl Carbonic chloride fluoride 1A'Cs
1510 CCl2O Phosgene 1A1C2v
1511 Cl2CS Thiophosgene 1A1C2v
1512 COBr2 Carbonic dibromide 1A1C2v
1513 BF3 Borane, trifluoro- 1A'D3h
1514 BF3- Borane, trifluoro- anion 2A1D3h
1515 BF3- Borane, trifluoro- anion 2A1C3v
1516 BF3+ boron trifluoride cation 2A2'D3h
1517 BF3+ boron trifluoride cation 2B2C2v
1518 BF3+ boron trifluoride cation   
1519 AlF3 Aluminum trifluoride 1A1'D3h
1520 BClF2 Chlorodifluoroborane   
1521 AlF2Cl Aluminum chloride difluoride 1A1C2v
1522 ScF3 Scandium trifluoride 1A1'D3h
1523 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1524 BCl3 Borane, trichloro- 1A1'D3h
1525 BCl3+ Boron Trichloride cation   
1526 GaF3 Gallium trifluoride 1A1'D3h
1527 AlCl3 Aluminum trichloride 1A1'D3h
1528 GaCl3 Gallium trichloride 1A1'D3h
1529 BBr3 Boron tribromide 1A1'D3h
1530 ClO3- chlorate anion 1A1C3v
1531 CF3 Trifluoromethyl radical 2A1C3v
1532 CF3- Trifluoromethyl anion 1A1C3v
1533 CF3+ Trifluoromethyl cation 1A1'D3h
1534 CF2Cl difluorochloromethyl radical   
1535 SiF3 Silicon trifluoride radical 2A1C3v
1536 SiF3+ Silicon trifluoride cation 1A1'D3h
1537 CFCl2 dichlorofluoromethyl radical   
1538 CCl3 Trichloromethyl radical 2A1C3
1539 CCl3- Trichloromethyl anion 1A1C3v
1540 CCl3+ Trichloromethyl cation 1A1'D3h
1541 SiCl3 trichlorosilyl radical 2A1C3v
1542 SiCl3+ trichlorosilyl cation 1A1'D3h
1543 CBr3 tribromomethyl radical   
1544 FOOF Perfluoroperoxide 1AC2
1545 ClO2F Chloryl fluoride 1A'Cs
1546 F2SO Thionyl Fluoride 1A'Cs
1547 ClOOCl Dichlorine dioxide 1AC2
1548 FSSF Difluorodisulfane 1AC2
1549 S2F2 Thio-thionyl fluoride 1A'Cs
1550 SOCl2 thionyl chloride 1A'Cs
1551 SSCl2 Thiothionyl chloride   
1552 SeOCl2 selenium oxychloride 1A'Cs
1553 NF3 Nitrogen trifluoride 1A1C3v
1554 NF3- Nitrogen trifluoride anion 2A1C3v
1555 NF3- Nitrogen trifluoride anion 2ACs
1556 NF3+ Nitrogen trifluoride cation 2A1C3v
1557 PF3 Phosphorus trifluoride 1A1C3v
1558 NCl3 nitrogen trichloride 1A1C3v
1559 AsF3 Arsenic trifluoride 1A1C3v
1560 PCl3 Phosphorus trichloride 1A1C3v
1561 SbF3 Antimony Trifluoride   
1562 AsCl3 Arsenous trichloride 1A1C3v
1563 SbCl3 Antimony Trichloride   
1564 NBr3 Nitrogen Tribromide 1A1C3v
1565 PBr3 Phosphorus tribromide 1A1C3v
1566 NI3 Nitrogen triiodide   
1567 PI3 Phosphorus triiodide   
1568 ClSSCl Disulfur dichloride 1AC2
1569 SF3 Sulfur trifluoride 2A'Cs
1570 ClF3 Chlorine trifluoride 1A1'D3h
1571 ClF3 Chlorine trifluoride 1A1C2v
1572 BrF3 Bromine trifluoride 1A1C2v
1573 IF3 iodone trifluoride   
1574 HClO3 Chloric Acid 1A'Cs
1575 HClO3 Chloric Acid 1AC1
1576 CHF3 Methane, trifluoro- 1A1C3v
1577 CHF2Cl difluorochloromethane 1A'Cs
1578 SiHF3 trifluorosilane   
1579 CHFCl2 fluorodichloromethane 1A'Cs
1580 CDCl3 trichloromethane-d 1A1C3v
1581 CHCl3 Chloroform 1A1C3v
1582 CHBrF2 Methane, bromodifluoro- 1A'Cs
1583 SiHCl3 Trichlorosilane 1A1C3v
1584 CHFClBr fluorochlorobromomethane 1AC1
1585 CHBrCl2 Methane, bromodichloro- 1A'Cs
1586 CHF2I difluoroiodomethane   
1587 CHBr2F dibromofluoromethane   
1588 CHFClI fluorochloroiodomethane   
1589 CHClBr2 Methane, dibromochloro- 1A'Cs
1590 CHBr3 bromoform 1A1C3v
1591 NF3H+ protonated nitrogen trifluoride 1A1C3v
1592 AsF3H+ Arsenic trifluoride, protonated   
1593 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1594 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1595 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1596 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1597 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1598 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1599 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1600 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1601 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1602 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1603 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1604 CH3COF Acetyl fluoride 1A'NULL
1605 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1606 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1607 CH3COCl Acetyl Chloride 1A'Cs
1608 C2H4F2 1,2-difluoroethane 1AgC2H anti
1609 C2H4F2 1,2-difluoroethane 1AC2 gauche
1610 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1611 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1612 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1613 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1614 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1615 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1616 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1617 CH2BrCH2Cl 1-bromo-2-chloroethane   
1618 CH2BrCH2Cl 1-bromo-2-chloroethane   
1619 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1620 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1621 CH2CHCH2F Allyl Fluoride   
1622 CH2CHCH2F Allyl Fluoride   
1623 CH3CHCHF trans-1-Fluoro-1-propene   
1624 C3H5Cl 1-Propene, 3-chloro- 1AC1
1625 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1626 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1627 CH2FCH2OH 2-fluoroethanol   
1628 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1629 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1630 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1631 CH2FCH2CH3 1-Fluoropropane   
1632 CH3CHFCH3 2-Fluoropropane 1A'Cs
1633 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1634 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1635 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1636 CH3CH2CH2Br n-propyl bromide 1A'Cs
1637 CH3CHBrCH3 i-propyl bromide 1A'Cs
1638 B5H9 pentaborane9   
1639 C5H4 pentatetraene   
1640 C5H5 cyclopentadienyl radical 2B1C2v
1641 C5H5- cylopentadienyl anion 1A1'D5h
1642 C5H6 1,3-Cyclopentadiene 1A1C2v
1643 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1644 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1645 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1646 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1647 C5H6 Cyclopropylacetylene 1A'C1
1648 C5H6 Propellane 1A1D3h
1649 C5H7 cyclopentenyl radical 2A2C2v
1650 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1651 C5H8 1,2-Pentadiene 1A'C1
1652 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1653 C5H8 1,3-Pentadiene, (E)- 1A'C1
1654 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1655 C5H8 1,4-Pentadiene 1AC2
1656 C5H8 1-pentyne 1A'Cs
1657 C5H8 2,3-Pentadiene 1AC1
1658 C5H8 Bicyclo[1.1.1]pentane   
1659 C5H8 Cyclobutane, methylene- 1A'Cs
1660 C5H8 Cyclopentene 1A'Cs
1661 C5H8 Ethenylcyclopropane 1A'Cs
1662 C5H10 1-Butene, 2-methyl- 1AC1
1663 C5H10 2-Butene, 2-methyl- 1A'Cs
1664 C5H10 2-Pentene, (E)- 1A'Cs
1665 C5H10 2-Pentene, (Z)- 1AC1
1666 C5H10 Cyclopentane 1AC1
1667 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1668 CH2CHCH2CH2CH3 1-pentene 1AC1
1669 CH2CHCH2CH2CH3 1-pentene 1AC1
1670 C5H11 2-Methylbut-2-yl radical 1AC1
1671 C5H12 Butane, 2-methyl- 1AC1
1672 C5H12 Pentane 1A1C2v
1673 C5H12 Propane, 2,2-dimethyl- 1A1Td
1674 Si(CH3)4 tetramethylsilane 1A1Td
1675 N2O3 Dinitrogen trioxide 1A'Cs
1676 C3H2N2 Malononitrile 1A1Cs
1677 CH2N4 1H-Tetrazole 1A'Cs
1678 C3H3N2 imidazolyl radical 2B1C2v
1679 C3H3N2- imidizolyl anion 1A1C2v
1680 C4H4N pyrrolide radical 2A2C2v
1681 C4H4N- pyrrolide anion 1A1C2v
1682 C3H4N2 1H-Imidazole 1A'Cs
1683 C3H4N2 1H-Pyrazole 1A'Cs
1684 C3H4N2 2H-Imidazole 1A1C2v
1685 C3H4N2 4H-Imidazole 1A'Cs
1686 C4H5N (E)-2-Butenenitrile 1A'Cs
1687 C4H5N (Z)-2-Butenenitrile 1A'Cs
1688 C4H5N Cyclopropanecarbonitrile 1A'Cs
1689 C4H5N Pyrrole 1A1C2v
1690 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1691 C4H6N+ pyrrole, beta-protonated 1A'Cs
1692 C4H6N+ pyrrole, protonated 1A1C2v
1693 C3H6N2 3-Aminopropionitrile 1A'Cs
1694 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1695 CH3CH2CH2CN Butanenitrile 1A'Cs
1696 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1697 C5H8 Spiropentane 1A1D2d
1698 C4H9N Cyclobutylamine 1A'Cs
1699 C4H9N Pyrrolidine 1A'Cs
1700 C3H10N2 1,2-Diaminopropane 1AC1
1701 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1702 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1703 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1704 NH(C2H5)2 diethylamine 1A'Cs
1705 NC4H12+ tetramethyl ammonium cation 1A1Td
1706 C3O2 Carbon suboxide 1ΣGD∞h
1707 C3O2+ Carbon suboxide cation 2ΠUD∞h
1708 B2O3 diboron trioxide   
1709 B2O3 diboron trioxide   
1710 MgCO3 Magnesium Carbonate 1A1C2v
1711 BeCO3 Beryllium Carbonate 1A1C2v
1712 CaCO3 Calcium Carbonate 1A1C2v
1713 ONONO Nitrosyl nitrite 1A1C2v
1714 PO4--- phosphate 1A1Td
1715 SO4-- sulfate 1A1Td
1716 HOONO2 peroxy nitric acid 1AC1
1717 HSO4- bisulfate anion 1A'Cs
1718 C3H2O2 Propiolic acid 1A'Cs
1719 CHOCOOH oxo acetic acid 1A'Cs
1720 CHOOCHO diformyl ether   
1721 H2SO4 Sulfuric acid 1AC1
1722 H2SeO4 Selenic acid 1AC2
1723 C3H3NO Isoxazole 1A'Cs
1724 C3H3NO Oxazole 1A'Cs
1725 C3H3NS Thiazole   
1726 CH3NO3 Methyl nitrate 1A'Cs
1727 H3PO4 Phosphoric Acid 1AC3
1728 C4H4O Furan 1A1C2
1729 CH3COCCH 3-butyn-2-one 1A'Cs
1730 C4H4S Thiophene 1A1C2v
1731 C4H4Se selenophene   
1732 C3H4O2 β–Propiolactone 1A'Cs
1733 C3H4O2 2-Propenoic acid 1A'Cs
1734 C3H4O2 Methyl glyoxal 1A'Cs
1735 C3H4O2 propanedial 1AC1
1736 C3H4O2 propenalol 1A'Cs
1737 HOCHCCHOH allenediol 1AC2
1738 C2H4O3 1,2,3-trioxolane 1A'Cs
1739 C2H4O3 trioxolane124 1AC2
1740 HOCH2COOH Hydroxyacetic acid 1ACs
1741 CH2CHCONH2 Acrylamide 1ACs
1742 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1743 CH3OCH2CN Methoxyacetonitrile 1AC1
1744 CH5N3S Hydrazinecarbothioamide 1AC1
1745 H2NCH2COOH Glycine 1A'Cs
1746 CH3SO2NH2 methanesulfonamide 1A'Cs
1747 C4H6O cis-2-butenal 1ACs
1748 C4H6O Cyclobutanone 1A1C2v
1749 C4H6O Furan, 2,3-dihydro- 1AC1
1750 C4H6O Furan, 2,5-dihydro- 1A1Cs
1751 CH2CHOCHCH2 Vinyl ether 1A1C2v
1752 CH2CHOCHCH2 Vinyl ether 1AC1
1753 CHOCHCHCH3 2-Butenal 1A'Cs
1754 C4H6S Thiophene, 2,3-dihydro- 1AC1
1755 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1756 CH2CHSCHCH2 Divinyl sulfide   
1757 C2H6N2O Urea, methyl- 1AC1
1758 C3H6O2 1,3-Dioxolane 1AC2
1759 CH3CH2COOH Propanoic Acid 1A'Cs
1760 CH3COOCH3 methyl acetate 1A'Cs
1761 HCOOC2H5 Ethyl formate 1A'Cs
1762 C2H6O2S Dimethyl sulfone 1A1C2v
1763 CH3SSSCH3 dimethyl trisulfide 1AC2
1764 C3H7NO dimethylformamide 1A'Cs
1765 C2H3OC2H5 Ethene, ethoxy- 1AC1
1766 C4H8O Cyclobutanol 1A'C1
1767 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1768 CH3COCH2CH3 2-Butanone 1AC1
1769 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1770 CHOCH2CH2CH3 Butanal 1A'Cs
1771 C4H8S Thiophene, tetrahydro- 1AC1
1772 C3H8O2 1,3-Propanediol 1A1C1
1773 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1774 C3H8O2 Methane, dimethoxy- 1AC2
1775 C3H8O2 Methane, dimethoxy- 1A1C2v
1776 C3H8O2 Propylene glycol 1AC1
1777 C3H8S2 1,3-Propanedithiol 1A1C1
1778 C4H10O 1-Butanol 1A'Cs
1779 C4H10O 1-Propanol, 2-methyl- 1AC1
1780 C4H10O 2-Butanol, (.+/-.)- 1AC1
1781 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1782 C4H10O Ethoxy ethane 1A1C2v
1783 C4H10O Methyl propyl ether 1AC1
1784 C4H10O Propane, 2-methoxy- 1A'Cs
1785 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1786 C2H5SC2H5 Diethyl sulfide 1A1C2v
1787 C4H9SH 1-Butanethiol   
1788 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1789 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1790 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1791 FNO3 Fluorine nitrate 1A'Cs
1792 ClONO2 Chlorine nitrate 1A'Cs
1793 BrONO2 Bromine nitrate 1A'Cs
1794 TiCl4 Titanium tetrachloride 1A1Td
1795 ClO4- perchlorate anion 1A1Td
1796 BF4- tetrafluoroboron anion 1A1Td
1797 ClFO3 Perchloryl fluoride 1A1Cs
1798 SO2F2 Sulfuryl fluoride 1A1C2v
1799 SO2Cl2 Sulfuryl chloride 1A1C2v
1800 F3NO Nitrogen trifluoride oxide 1A1C3v
1801 F3PO Phosphoryl fluoride 1A1C3v
1802 Cl3PO Phosphoryl chloride 1A1C3v
1803 CF4 Carbon tetrafluoride 1A1Td
1804 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1805 SiF4 Silicon tetrafluoride 1A1Td
1806 CF2Cl2 difluorodichloromethane 1A1C2v
1807 TiF4 Titanium tetrafluoride 1A1Td
1808 CFCl3 Trichloromonofluoromethane 1A1C3v
1809 CF3Br Bromotrifluoromethane 1A1C3v
1810 GeF4 Germanium tetrafluoride 1A1Td
1811 CCl4 Carbon tetrachloride 1A1Td
1812 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1813 SiCl4 Silane, tetrachloro- 1A1Td
1814 CBrCl2F bromodichlorofluoromethane   
1815 CBrCl3 Methane, bromotrichloro- 1A1C3v
1816 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1817 GeCl4 Germanium Tetrachloride 1A1Td
1818 CBr2ClF dibromochlorofluoromethane   
1819 CBr2Cl2 dibromodichloromethane 1A1C2v
1820 CCl3I trichloroiodomethane   
1821 CFBr3 fluorotribromomethane 1A1C3v
1822 CFClBrI fluorochlorobromoiodomethane   
1823 CBr3Cl tribromochloromethane 1A1C3v
1824 CF2I2 difluorodiiodomethane   
1825 CBr4 Carbon tetrabromide 1A1Td
1826 CCl2I2 dichlorodiiodomethane   
1827 SiBr4 Silicon tetrabromide 1A1Td
1828 GeBr4 Germanium tetrabromide   
1829 CI4 tetraiodomethane   
1830 SiI4 silicon tetraiodide   
1831 ClOF3 Chlorine trifluoride oxide 1A'Cs
1832 SF4 Sulfur tetrafluoride 1A1C2v
1833 SeF4 Selenium tetrafluoride   
1834 SCl4 Sulfur tetrachloride   
1835 C2HF3 Trifluoroethylene 1A'Cs
1836 C2HF3+ Trifluoroethylene cation 2A"Cs
1837 CHClCCl2 Trichloroethylene 1A'Cs
1838 HClO4 perchloric acid 1ACs
1839 HSO3F Fluorosulfonic acid 1AC1
1840 CF3OH trifluoromethanol 1A'Cs
1841 CH2ClCCCl 1,3-dichloropropyne   
1842 CHCl2CCH 3,3-dichloropropyne   
1843 CHCl2CHO dichloroacetaldehyde 1AC1
1844 CHCl2CHO dichloroacetaldehyde   
1845 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1846 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1847 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1848 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1849 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1850 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1851 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1852 SiCl3CH3 methyltrichlorosilane 1A1C3v
1853 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1854 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1855 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1856 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1857 CH2FCH2CH2F 1,3-difluoropropane   
1858 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1859 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1860 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1861 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1862 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1863 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1864 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1865 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1866 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1867 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1868 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1869 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1870 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1871 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1872 XeF4 Xenon tetrafluoride   
1873 C2H2N2O Furazan   
1874 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1875 NH3BF3 Amminetrifluoroboron 1A1C3v
1876 C6H2 hexatriyne 1ΣgD∞h
1877 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1878 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1879 C6H4 Benzyne 1A1C2v
1880 C6H5 phenyl 2A1C2v
1881 C6H5- phenyl anion 1A1C2v
1882 C6H6 Prismane   
1883 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1884 C6H6 2,4-Hexadiyne 1A1'D3h
1885 C6H6 Benzene 1A1gD6h
1886 C6H6 Benzvalene 1A1C2v
1887 C6H6 Dewar Benzene   
1888 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1889 C6H6 Trimethylenecycopropane 1A'D3h
1890 C6H7+ benzene, protonated 1A1C2v
1891 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1892 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1893 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1894 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1895 C6H8 1,4-Cyclohexadiene 1AgC2v
1896 C6H8 3-Methylenecyclopentene 1AC1
1897 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1898 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1899 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1900 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1901 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1902 C6H10 1,4-Hexadiene, (E)- 1AC1
1903 C6H10 1,4-Hexadiene, (Z)- 1AC1
1904 C6H10 1,5-Hexadiene 1AgC2
1905 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1906 C6H10 1-Hexyne 1A'Cs
1907 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1908 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1909 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1910 C6H10 2-Hexyne 1A'C1
1911 C6H10 3-Hexyne 1A1C2v
1912 C6H10 cyclohexene 1AC2
1913 C6H10 Cyclopentene, 1-methyl- 1AC1
1914 C6H10 Cyclopentene, 3-methyl- 1AC1
1915 C6H10 Cyclopentene, 4-methyl- 1AC1
1916 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1917 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1918 C6H12 (E)-2-Hexene 1AC1
1919 C6H12 (E)-3-methylpent-2-ene 1AC1
1920 C6H12 (E)-hex-3-ene 1AGCi
1921 C6H12 (Z)-3-methylpent-2-ene 1AC1
1922 C6H12 (Z)-hex-2-ene 1AC1
1923 C6H12 (Z)-hex-3-ene 1AC2
1924 C6H12 2,3-dimethylbut-1-ene 1A'C2
1925 C6H12 Cyclohexane 1A1gChair
1926 C6H12 Cyclohexane 1Atwist boat
1927 C6H12 Cyclopentane, methyl- 1AC1
1928 C6H12 Ethylcyclobutane 1AC1
1929 C6H12 hex-1-ene 1A'Cs
1930 C6H14 Butane, 2,2-dimethyl- 1A'C1
1931 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1932 C6H14 Hexane 1AgC2h
1933 C6H14 Pentane, 2-methyl- 1AC1
1934 C6H14 Pentane, 3-methyl- 1A'Cs
1935 C4N2 2-Butynedinitrile 1ΣgD∞h
1936 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1937 C4H2N2 Fumaronitrile 1AgC2h
1938 C2H2N4 sym-tetrazine 1AgD2h
1939 C3H3N3 1,3,5-Triazine 1A1'D3h
1940 CH3N5 5-Aminotetrazole 1AC1
1941 C4H4N2 1,3-Diazine 1A1C2v
1942 C4H4N2 Pyrazine 1AgD2h
1943 C4H4N2 Pyridazine 1A1C2v
1944 C4H4N2 Succinonitrile 1AgC2h
1945 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1946 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1947 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1948 C5H5N Pyridine 1A1C2v
1949 B3N3H6 borazine 1A1'D3h
1950 C6H6 Fulvene 1A1C2v
1951 C5H6N+ Pyridinium 1A1C2v
1952 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1953 C5H7N (E)-2-Pentenenitrile 1A'Cs
1954 C5H7N (E)-3-Pentenenitrile 1AC1
1955 C5H7N (Z)-2-Pentenenitrile 1AC1
1956 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1957 C5H7N Cyclobutanecarbonitrile 1A'Cs
1958 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1959 C5H9N Butanenitrile, 2-methyl- 1AC1
1960 C5H9N Pentanenitrile 1A'Cs
1961 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1962 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1963 C5H11N Cyclopentanamine 1A'Cs
1964 C5H11N Piperidine 1A'NH equatorial
1965 C5H11N Piperidine 1A'NH axial
1966 C4H12N2 1,2-Butanediamine 1AC1
1967 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1968 Na2CO3 Sodium Carbonate 1A1C2v
1969 C2O4-- oxalate anion 1AgD2h
1970 C2O4-- oxalate anion 1A1D2d
1971 MgSO4 Magnesium Sulfate 1A1C2v
1972 N2O4 Dinitrogen tetroxide 1AgD2d
1973 C3H2O3 vinylene carbonate   
1974 C2H2O4 Oxalic Acid 1AgC2h
1975 C2H3NO3 Oxamic acid 1A'H out
1976 C2H3NO3 Oxamic acid 1A'H in
1977 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1978 C2H4N2O2 Oxalamide 1AgC2h
1979 C2H4N2S2 Ethanedithioamide 1AGC2h
1980 C2H4CO3 Ethylene carbonate 1A1C2v
1981 C2H4CO3 Ethylene carbonate 1AC2
1982 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1983 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1984 C2H4O4 Formic acid dimer 1AGC2h
1985 C4H5NO 3-Methylisoxazole 1AC1
1986 C4H5NO Isoxazole, 5-methyl- 1AC1
1987 C4H5NS 4-Methylthiazole 1AC1
1988 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1989 C5H6O 2H-Pyran   
1990 C5H6O 2-methylfuran 1A'Cs
1991 C5H6O 3-Methylfuran 1A'Cs
1992 C5H6O Pentadienal   
1993 C5H6S Thiophene, 2-methyl- 1A'Cs
1994 C5H6S Thiophene, 3-methyl- 1A'Cs
1995 C4H6O2 γ–Butyrolactone 1AC1
1996 C4H6O2 2,3-Butanedione 1AgC2h
1997 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1998 C4H6O2 Crotonic Acid 1A'Cs
1999 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
2000 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
2001 C4H6OS Vinyl sulfoxide 1A'Cs
2002 CH6N4S Carbonothioic dihydrazide 1AC2
2003 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
2004 C2H6N2O2 Dimethylnitroamine 1AC1
2005 C3H6O3 1,3,5-Trioxane 1A1C1
2006 C3H6S3 1,3,5-Trithiane 1A1C3v
2007 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2008 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2009 C4H7NO 2-Pyrrolidinone 1AC1
2010 C4H7NO Ethoxyacetonitrile 1A'Cs
2011 C4H7NO Methacrylamide 1AC1
2012 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2013 C3H7ONO Propyl nitrite 1A'Cs
2014 C3H7ONO Propyl nitrite 1AC1
2015 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2016 CH3CH(NH2)COOH Alanine 1AC1
2017 CH3NHCH2COOH Sarcosine 1AC1
2018 NH2CH2CH2COOH β–alanine 1AC1
2019 NH2COOC2H5 Urethane 1AC1
2020 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2021 C5H8O Cyclopentanone 1AC2
2022 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2023 C5H8O Methyl cyclopropyl ketone 1A'Cs
2024 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2025 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2026 NH2CONHC2H5 Urea, ethyl- 1AC1
2027 C4H8O2 1,3-Dioxane 1A'Cs
2028 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2029 C4H8O2 1,4-Dioxane 1AgC2h
2030 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2031 C4H8O2 Ethyl acetate 1A'Cs
2032 C4H8OS s-Ethyl thioacetate 1AC1
2033 C3H8O3 1,2,3-Propanetriol 1AC1
2034 C3H8O2S (Methylsulfonyl)ethane 1AC1
2035 C4H9NO Butanamide 1AC1
2036 C4H9NO Propanamide, 2-methyl- 1AC1
2037 C5H10O 2-Butanone, 3-methyl- 1AC1
2038 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2039 C5H10O 2-methylbutyraldehyde 1AC1
2040 C5H10O 2-Pentanone 1AC1
2041 C5H10O 3-Pentanone 1A1C2v
2042 C5H10O Cyclopentanol 1AC1
2043 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2044 C5H10O Pentanal 1A'C1
2045 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2046 C5H10S 3-Ethylthio-1-propene 1A'C1
2047 C5H10S Cyclopentanethiol 1AC1
2048 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2049 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2050 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2051 C4H10O2 1,3-Butanediol 1AC1
2052 C4H10O2 1,4-Butanediol 1AgC2h
2053 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2054 C4H10OS Diethyl sulfoxide 1AC1
2055 C4H10S2 1,4-Butanedithiol 1AgC2h
2056 C4H11NO Diethylhydroxylamine 1A'Cs
2057 C5H12O 1-Butanol, 2-methyl- 1AC1
2058 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2059 C5H12O 1-Pentanol 1A'Cs
2060 C5H12O 2-Butanol, 3-methyl- 1AC1
2061 C5H12O 2-Pentanol 1AC1
2062 C5H12O 3-Pentanol 1AC1
2063 C5H12O Butane, 1-methoxy- 1A'Cs
2064 C5H12O Propane, 1-ethoxy- 1A'Cs
2065 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2066 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2067 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2068 C5H12S 1-Pentanethiol 1A'C1
2069 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2070 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2071 C5H12S Butane, 1-(methylthio)- 1A'Cs
2072 C5H12S Ethyl propyl sulfide 1A'Cs
2073 C5H12S Propane, 2-(ethylthio)- 1A'C1
2074 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2075 C4F2 difluorobutadiyne   
2076 ClCOClCO Oxalyl chloride 1AGC2h
2077 CF3CN Acetonitrile, trifluoro- 1A1C3v
2078 B2F4 Diboron tetrafluoride 1AGD2h
2079 B2Cl4 Diboron tetrachloride 1A1D2
2080 C2F4 Tetrafluoroethylene 1AgD2h
2081 C2ClF3 Ethene, chlorotrifluoro-   
2082 CF2CCl2 difluorodichloroethylene 1A1C2v
2083 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2084 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2085 C2Cl4 Tetrachloroethylene 1AgD2h
2086 C2Br4 tetrabromoethene   
2087 CF3OF Trifluoromethylhypofluorite 1A'Cs
2088 SiF5- silicon pentafluoride anion   
2089 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2090 PF5 Phosphorus pentafluoride 1A1'D3h
2091 AsF5 Arsenic pentafluoride 1A1'D3h
2092 PCl5 Phosphorus pentachloride 1A1'C4v
2093 SF5 Sulfur pentafluoride 2A1C4v
2094 SF5+ pentafluoro sulfur cation 1A1'D3h
2095 BrF5 bromine pentafluoride 1A1C4v
2096 ClF5 chlorinepentafluoride 1A1C4v
2097 IF5 pentafluoroiodine   
2098 CF3CHO trifluoroacetaldehyde 1A'Cs
2099 CCl3CHO trichloroacetaldehyde 1A'Cs
2100 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2101 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2102 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2103 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2104 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2105 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2106 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2107 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2108 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2109 CF3COOH trifluoroacetic acid 1A'Cs
2110 C4H3ClO Furan, 2-chloro 1A'Cs
2111 C4H3ClO Furan,3-chloro 1A'Cs
2112 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2113 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2114 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2115 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2116 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2117 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2118 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2119 C5H11Cl Pentane, 1-chloro- 1A'Cs
2120 C4H8O2 Butanoic acid 1AC1
2121 C6H5CH2 benzyl radical 2B1Cs
2122 C7H7 cycloheptatrienyl radical 2A2C2v
2123 C7H7+ cycloheptatrienyl cation 1A1'D7h
2124 C6H5CH3 toluene 1A'Cs
2125 C7H8 Norbornadiene 1A1C2v
2126 C7H12 Norbornane 1A1C2v
2127 C7H14 cycloheptane 1AC2
2128 C7H16 2-methylhexane 1AC1
2129 C7H16 heptane 1A1C2v
2130 CH(CN)3 tricyanomethane   
2131 HN=C=C(CN)2 Dicyanoketenimine   
2132 C6H13N cyclohexanamine 1AC1
2133 C6H15N triethylamine 1AC3
2134 N2O5 Dinitrogen pentoxide  C2
2135 C4H2O3 Maleic Anhydride 1A1C2v
2136 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2137 C5H4O2 furfural 1A'OCCO cis
2138 C5H4O2 furfural 1A'OCCO trans
2139 C6H5O phenoxy radical 2B1C2v
2140 C6H5OH phenol 1A'Cs
2141 C6H6O 2,5-Cyclohexadienone 1A1C2v
2142 HO2CCHNH2CH2OH Serine 1AC1
2143 C5H8O2 Acetylacetone 1AC2
2144 C7H10 Norbornene   
2145 C6H10O cyclohexanone 1A'Cs
2146 C6H12O Oxepane   
2147 C3H7OC3H7 di-n-propyl ether 1A1C2v
2148 C3H7OC3H7 di-n-propyl ether 1AC2
2149 F2CCCF2 tetrafluoroallene   
2150 CF3COO- trifluoro acetate anion 1A'Cs
2151 CF3COF trifluoroacetyl fluoride 1A'Cs
2152 PF6 Hexafluorophosphate neutral 2B2C2v
2153 PF6- Hexafluorophosphate ion 1A1GOh
2154 SF6 Sulfur Hexafluoride 1A1GOh
2155 SeF6 Selenium hexafluoride 1A1GOh
2156 SF5Cl sulfur chloropentafluoride 1A1C4v
2157 CF3CHF2 pentafluoroethane 1A'Cs
2158 C6H5F Fluorobenzene 1A1C2v
2159 C6H5Cl chlorobenzene 1A1C2v
2160 C6H5Br bromobenzene 1A1C2v
2161 C8H6 Calicene 1A1C2v
2162 C6H5CCH phenylacetylene 1A1C2v
2163 C8H6 benzocyclobutadiene 1A1C2v
2164 C8H6 Pentalene 1AgC2h
2165 C6H5CHCH2 Styrene 1A'Cs
2166 C8H8 cubane 1A1GOh
2167 C8H8 cyclooctatetraene 1A1D2d
2168 C6H5CH2CH3 Ethylbenzene 1A'Cs
2169 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2170 C8H14 Bicyclo[2.2.2]octane 1A1D3
2171 C8H16 cyclooctane 1A1D4d
2172 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2173 C8H18 Octane 1AGC2h
2174 C6H5CN phenyl cyanide 1A1C2v
2175 C6H12N2 Triethylenediamine 1A1'D3h
2176 C6H12N2 Triethylenediamine 1A1D3
2177 S4N4 Tetrasulfur tetranitride   
2178 S8 Octasulfur 1A1D4d
2179 C6H4O2 parabenzoquinone 1AgD2h
2180 C6H5CHO benzaldehyde 1A'Cs
2181 C6H5OCH3 Anisole 1A'Cs
2182 C5H9NO2 Proline 1AC1
2183 C6H12O2 Methyl pivalate 1AC1
2184 C6H12O2 Hexanoic acid 1A1Cs
2185 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2186 C4F4 tetrafluorcyclobutadiene 1AGC2h
2187 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2188 CF3CF2Cl pentafluorochloroethane 1A'Cs
2189 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2190 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2191 C2F6 hexafluoroethane 1A1gD3d
2192 C2Cl6 hexachloroethane 1A1gD3d
2193 C6H4F2 orthodifluorobenzene 1A1C2v
2194 C6H4F2 1,4-difluorobenzene 1AgD2h
2195 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2196 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2197 C6H4Cl2 1,4-dichlorobenzene   
2198 C6H5NO nitrosobenzene 1A'Cs
2199 C9H8 Indene 1A'Cs
2200 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2201 C9H12 n-propyl benzene 1A'Cs
2202 C9H20 Nonane 1A1C2v
2203 C(CN)4 tetracyanomethane 1A1Td
2204 C5H4N4 purine 1ACs
2205 C8H7N Indole 1A'Cs
2206 C3H3N3O3 cyanuric acid 1A1'D3h
2207 C6H5COOH benzoic acid 1A'Cs
2208 CH3COC6H5 acetophenone 1AC1
2209 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2210 C3F6 hexafluoropropene   
2211 C6H3F3 Benzene trifluoride 123 1A1C2v
2212 C8H18O 1-Octanol   
2213 C10H8 Azulene 1A1C2v
2214 C10H8 naphthalene 1AgD2h
2215 C10H10 bullvalene   
2216 C10H16 adamantane 1A1Td
2217 C6N4 Tetracyanoethylene 1AGD2h
2218 C10H22 Decane 1AGC2h
2219 C4F6 perfluorobutadiene 1AgC2h
2220 C4F6 perfluorobutadiene 1AC2
2221 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2222 C3F8 perfluoropropane 1A1C2v
2223 B12H12-- Dodecahydrododecaborate(2-)   
2224 C12H8 biphenylene 1AgD2h
2225 C12H10 biphenyl 1AD2
2226 C12H10 Heptalene 1AC2
2227 C6H12O6 Inositol 1A1GD3d
2228 C6F6 hexafluorobenzene 1A1GD6h
2229 S2F10 disulphur decafluoride   
2230 C13H10 Fluorene   
2231 C14H10 Anthracene 1AgD2h
2232 C14H14 Bibenzyl 1AC2
2233 C12H10N2 azobenzene 1AGC2h
2234 C6H5COC6H5 benzophenone 1AC2
2235 C16H10 Pyrene 1AgD2h
2236 C19H16 Triphenylmethane 1AC3
2237 C24H12 Coronene 1A1GD6h
2238 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 TiN Titanium mononitride tin  
19 SbN Antimony nitride sbn  
20 H2ONH3 Water Ammonia Dimer h2onh3  
21 KI Potassium Iodide ki  
22 ZnF- Zinc monofluoride anion znf-  
23 ZnF+ Zinc monofluoride cation znf+  
24 SbF Antimony monofluoride sbf  
25 SbCl Antimony monochloride sbcl  
26 IO Iodine monoxide io  
27 FHF Hydrogen difluoride fhf  
28 CuCN Copper cyanide cucn  
29 HCNN diazomethyl radical hcnn  
30 NH2BHNH2 diaminoborane nh2bhnh2  
31 NH2CH2NH3+ diaminoethane, protonated pdam  
32 CS2H+ Carbon disulfide, protonated cs2h+  
33 HNNO nitrosoazane hnno  
34 CH3CO- Acetyl anion ch3co-  
35 NH3CHO+ Formamide, N-Protonated nh3cho+  
36 H2OH2CO water formaldehyde dimer h2oh2co  
37 CH3OHH2O methanol water dimer ch3ohh2o  
38 H2OCH3OH water methanol dimer h2och3oh  
39 ZnCl2 Zinc dichloride zncl2  
40 CH2CHF+ fluoroethene cation ch2chf+  
41 CH3SiFH2 fluoromethylsilane ch3sifh2  
42 C2H5I Ethyl iodide c2h5i  
43 B(CH3)3 trimethylborane bme3  
44 SiH(CH3)3 trimethylsilane trimsi  
45 C3H7N Azetidine azet  
46 Li2O2 dilithium dioxide li2o2  
47 Na2O2 disodium dioxide na2o2  
48 C2H2CO cyclopropenone c2h2co  
49 HCCCHO 2-propynal hcccho  
50 C2H2O2+ Ethanedial cation c2h2o2+  
51 H2CS3 thiocarbonic acid h2cs3  
52 C3H4O 2-Propyn-1-ol c107197  
53 C3H4O Methylketene c6004440  
54 NH2CONH2+ Urea cation urea+  
55 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
56 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
57 HCOOHH2O Formic acid water dimer hcoohh2o  
58 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
59 CH3COHCH3+ acetone, protonated acetoneh+  
60 H2OCH3OCH3 water dimethylether dimer h2och3och3  
61 Na2F2 Sodium Fluoride Dimer na2f2  
62 AlBr3 Aluminum Bromide albr3  
63 ClO3 Chlorine trioxide clo3  
64 BrO3- Bromate anion bro3-  
65 AsBr3 Arsenic tribromide asbr3  
66 CHCl2I dichloroiodomethane chcl2i  
67 CHI3 Iodoform chi3  
68 C2H2Br2 1,1-dibromoethene c2h2br2  
69 CH2FCHO Fluoroacetaldehyde ch2fcho  
70 CH2CFCH3 2-fluoropropene 2fpro  
71 C3H9O+ trimethyl oxonium cation c3h9o+  
72 C5H7 1,3-pentadienyl radical pdyl  
73 CH3CCCH2CH3 2-Pentyne 2pentyne  
74 C2H3N3 1H-1,2,4-Triazole c288880  
75 C4H5N 2H-pyrrole pyrrole2  
76 C4H5N 3H-pyrrole pyrrole3  
77 CH2CHCH2CN Allylcyanide ch2chch2cn  
78 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
79 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
80 CH3C(O)OO acetyl peroxy radical ch3coo2  
81 C4H4O+ Furan cation furan+  
82 C3H7NO Propanamide propanam  
83 C4H8O Furan, tetrahydro- thf  
84 C4H10O+ 1-Butanol cation butanol1+  
85 CCl4+ Carbon tetrachloride cation ccl4+  
86 CF3I trifluoroiodomethane cf3i  
87 CBr3I tribromoiododmethane cbr3i  
88 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
89 CHClCCHCl 1,3-dichloroallene chclcchcl  
90 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
91 NH3BCl3 Amminetrichloroboron nh3bcl3  
92 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
93 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
94 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
95 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
96 C4H9F 1-fluorobutane butaf1  
97 CH3CHFCH2CH3 2-fluorobutane butaf2  
98 C6H6 3,4-Dimethylenecyclobutene cb34m  
99 C6H6+ Benzene cation c6h6+  
100 C6H8 1,3-Cyclohexadiene cyhexadiene13  
101 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
102 C6H12 2,3-dimethyl-but-2-ene tmeet  
103 C6H12 3-methylenepentane c760214  
104 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
105 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
106 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
107 C5H5N E-2,4-pentadienenitrile bdcn  
108 Li2CO3 Lithium Carbonate li2co3  
109 C4H4O2 2(5H)-Furanone furanone  
110 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
111 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
112 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
113 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
114 HCONH2CN2H4 formamide aminomethanimine dimer d13  
115 C5H12S 2-Butanethiol, 2-methyl- c1679090  
116 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
117 C2F4+ Tetrafluoroethylene cation c2f4+  
118 C2FCl3 fluorotrichloroethene c2fcl3  
119 SbCl5 Antimony pentachloride sbcl5  
120 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
121 C7H8 cycloheptatriene cht  
122 C7H8 Quadricyclane qucy  
123 C7H16 3-methylhexane hex3m  
124 C6H7N 2-Methylpyridine mp  
125 C6H5NH2 aniline aniline  
126 C6H13N 2-Methylpiperidine pip2m  
127 C5H5NO 2(1H)-Pyridinone c72762006  
128 C5H5NO 2(3H)-Pyridinone c9000048  
129 C5H5NO 2(5H)-Pyridinone c9000037  
130 C5H5NO 2-Pyridinol c109104  
131 C5H5NO 3(2H)-Pyridinone c9000004  
132 C5H5NO 3(4H)-Pyridinone c9000026  
133 C5H5NO 3(6H)-Pyridinone c9000015  
134 C5H5NO 3-Pyridinol c109002  
135 C5H5NO 4(1H)-Pryidinone c9000060  
136 C5H5NO 4(3H)-Pryidinone c9000059  
137 C5H5NO 4-Pyridinol c626642  
138 C6H6O 2,4-Cyclohexadienone c24599573  
139 C6H5SH Benzenethiol phsh  
140 C4H8O2S Sulfolane sulfolane  
141 CH(C2H3)3 trivinyl methane tvm  
142 C6H12O hexanal c6h12o  
143 CF3COCl trifluoroacetyl chloride cf3cocl  
144 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
145 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
146 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
147 CCl3CHCl2 pentachloroethane ccl3chcl2  
148 CH3C6H4CH3 meta-xylene mxylene  
149 CH3C6H4CH3 paraxylene pxylene  
150 C4O4-- squarate dianion c4o4--  
151 C4H4N2O2 Uracil uracil  
152 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
153 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
154 IF7 Iodine heptafluoride if7  
155 C6H4F2 metadifluorobenzene mdfb  
156 C6H5NO2 Nitrobenzene c6h5no2  
157 C6N4- tetracyanoethylene anion tcne-  
158 Fe(CO)5 Iron pentacarbonyl ipc  
159 Fe(C5H5)2 ferrocene fecp2  
160 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
161 C12H8 Acenaphthylene acenaph  
162 C14H10 Phenanthrene phenanthrene  
163 C18H12 Tetracene tetracene