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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 mPW1PW91 /STO-3G

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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 cation 2SKh
13 HeH+ Helium hydride cation 1ΣC∞v
14 He2+ helium diatomic cation 2ΣuD∞h
15 Li Lithium atom 2SKh
16 Li- Lithium atom anion 1SKh
17 Li+ Lithium atom cation 1SKh
18 Na Sodium atom 2SKh
19 Na- Sodium atom anion 1SKh
20 Na+ Sodium atom cation 1SKh
21 K Potassium atom 2SKh
22 K- Potassium atom anion 1SKh
23 K+ Potassium atom cation 1SKh
24 Cu Copper atom 2SKh
25 Cu- Copper atom anion 1SKh
26 Cu+ Copper atom cation 1SKh
27 LiH Lithium Hydride 1ΣC∞v
28 LiH- lithium hydride anion 2ΣC∞v
29 LiH+ lithium hydride cation 2ΣC∞v
30 NaH sodium hydride 1ΣC∞v
31 NaH- sodium hydride anion 2ΣC∞v
32 NaH+ sodium hydride cation 2ΣC∞v
33 KH Potassium hydride 1ΣC∞v
34 KH+ Potassium hydrogen cation 2ΣC∞v
35 CuH Copper monohydride 1ΣC∞v
36 Be Beryllium atom 1SKh
37 Be- Beryllium atom anion 2PKh
38 Be+ Beryllium atom cation 2SKh
39 Mg Magnesium atom 1SKh
40 Mg- Magnesium atom anion 2PKh
41 Mg+ Magnesium atom cation 2SKh
42 Ca Calcium atom 1SKh
43 Ca- Calcium atom anion 2DKh
44 Ca+ Calcium atom cation 2SKh
45 Zn Zinc atom 1SKh
46 BeH beryllium monohydride 2ΣC∞v
47 BeH- berylium monohydride anion 1ΣC∞v
48 BeH+ beryllium monohydride cation 1ΣC∞v
49 MgH magnesium monohydride 2ΣC∞v
50 MgH- magnesium monohydride anion 1ΣC∞v
51 MgH+ magnesium monohydride cation 1ΣC∞v
52 CaH Calcium monohydride 2ΣC∞v
53 CaH+ Calcium monohydride cation 2ΣC∞v
54 TiH Titanium monohydride 4ΦC∞v
55 ZnH Zinc monohydride 2ΣC∞v
56 ZnH+ Zinc, protonated   
57 BeH2 beryllium dihydride 1ΣgD∞h
58 BeH2+ Beryllium dihydride cation 2ΣC∞v
59 BeH2+ Beryllium dihydride cation 2ΣuD∞h
60 BeH2+ Beryllium dihydride cation   
61 MgH2 magnesium dihydride 1ΣgD∞h
62 CaH2 Calcium Hydride 1ΣgD∞h
63 ZnH2 Zinc hydride 1A1C2v
64 B Boron atom 2PKh
65 B Boron atom 4PKh
66 B- Boron atom anion 3PKh
67 B+ Boron atom cation 1SKh
68 Al Aluminum atom 2PKh
69 Al- Aluminum atom anion 3PKh
70 Al+ Aluminum atom cation 1SKh
71 Sc Scandium atom 2DKh
72 Sc+ Scandium cation 3DKh
73 Ga Gallium atom 2P 
74 Ga- Gallium atom anion 3POh
75 Ga+ Gallium atom cation 1S 
76 BH Boron monohydride 1ΣC∞v
77 BH Boron monohydride 3ΠC∞v
78 BH- boron monohydride anion 2ΠC∞v
79 BH- boron monohydride anion 4ΣC∞v
80 BH+ boron monohydride cation 2ΣC∞v
81 AlH aluminum monohydride 1ΣC∞v
82 AlH- aluminum monohydride anion 2ΠC∞v
83 AlH+ aluminum monohydride cation 2ΣC∞v
84 ScH Scandium monohydride 1ΣC∞v
85 ScH+ Scandium monohydride cation 2ΣC∞v
86 GaH Gallium monohydride 1ΣC∞v
87 GaH+ Gallium monohydride cation 2ΣC∞v
88 BH2 boron dihydride 2A1C2v
89 BH2- boron dihydride anion 3B1C2v
90 BH2- boron dihydride anion 1A1C2v
91 BH2+ Boron dihydride cation 1ΣgD∞h
92 AlH2 aluminum dihydride 2A1C2v
93 AlH2- aluminum dihydride anion 1A1C2v
94 AlH2+ aluminum dihydride cation 1ΣgD∞h
95 BH3 boron trihydride 1A1'D3h
96 BH3- boron trihydride anion 2A2"D3h
97 BH3+ boron trihydride cation 2E'D3h
98 BH3+ boron trihydride cation 2B2C2v
99 BH3+ boron trihydride cation  C2v
100 AlH3 aluminum trihydride 1A1'D3h
101 AlH3- aluminum trihydride anion 2A2"D3h
102 AlH3- aluminum trihydride anion  C3v
103 AlH3+ aluminum trihydride cation 2ED3h
104 AlH3+ aluminum trihydride cation 2A1C2v
105 ScH3 Scandium trihydride 1A1'D3h
106 ScH3 Scandium trihydride 1A1C3v
107 GaH3 Gallium trihydride 1A1'D3h
108 BH4 borohydride 2B2C2v
109 BH4 borohydride 2B2D2d
110 BH4- borohydride anion 1A1Td
111 AlH4- Aluminum tetrahydride anion 1A1Td
112 C Carbon atom 3P0Kh
113 C Carbon atom 3P1Kh
114 C- Carbon atom anion 4SKh
115 C- Carbon atom anion 2DKh
116 C+ Carbon atom cation 2PKh
117 Si Silicon atom 3PKh
118 Si Silicon atom 1SKh
119 Si- Silicon atom anion 4SKh
120 Si+ Silicon atom cation 2PKh
121 Ti Titanium atom 3FKh
122 Ge Germanium atom 3PKh
123 Ge- Germanium anion 4SKh
124 Ge+ Germanium cation 2PKh
125 Sn Tin atom   
126 Sn+ Tin cation   
127 CH Methylidyne 2Π1/2C∞v
128 CH Methylidyne 4Σ-C∞v
129 CH- methylidyne anion 3ΣC∞v
130 CH+ Methylidyne cation 1ΣC∞v
131 SiH Silylidyne 2ΠC∞v
132 SiH- silicon monohydride anion 3ΣC∞v
133 SiH+ silicon monohydride cation 1ΣC∞v
134 GeH germylidene 2ΠC∞v
135 GeH+ Germaniun monohyrdide cation 1ΣC∞v
136 CH2 Methylene 3B1C2v
137 CH2 Methylene 3ΣGD∞h
138 CH2 Methylene 1A1C2v
139 CH2- methylene anion 2B1C2v
140 CH2+ methylene cation 2A1C2v
141 CH2+ methylene cation 2ΠD∞h
142 SiH2 silicon dihydride 1A1C2v
143 SiH2 silicon dihydride 3B1C2v
144 SiH2- silicon dihydride anion 2B1C2v
145 SiH2+ silicon dihydride cation 2A1C2v
146 GeH2 germylene 1A1C2v
147 GeH2- germylene anion 2B1C2v
148 CH3 Methyl radical 2A1D3h
149 CH3- methyl anion 1A1C3v
150 CH3+ methyl cation 1A1'D3h
151 SiH3 Silyl radical 2A1C3v
152 SiH3- Silyl anion 1A1C3v
153 SiH3+ Silyl cation 1A1'D3h
154 GeH3 Germyl radical 2A1C3v
155 GeH3+ germyl cation 1A1'D3h
156 CD4 methane-d4 1A1Td
157 CH2D2 methane-d2 1A1C2v
158 CH3D methane-d 1A1C3v
159 CH4 Methane 1A1Td
160 CH4- Methane anion 2A1Td
161 CH4- Methane anion 2A1C3v
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 anion 1SKh
275 I+ Iodine atom cation 3PKh
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 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 cation 2PKh
292 Ar Argon atom 1SKh
293 Ar+ Argon atom cation 2PKh
294 Kr Krypton atom 1SKh
295 Kr+ Krypton cation 2PKh
296 Xe Xenon atom 1SKh
297 HeLi+ Helium Lithium cation   
298 NeH neon hydrogen 2ΣC∞v
299 NeH+ neon hydrogen cation 1ΣC∞v
300 ArH+ Argon hydride cation 1ΣC∞v
301 KrH+ Protonated Krypton 1ΣC∞v
302 XeH+ Xenon, protonated 1ΣC∞v
303 H2Ar H2 Ar dimer 1ΣC∞v
304 Li2 Lithium diatomic 1ΣgD∞v
305 Li2- lithium diatomic anion 2ΣuD∞h
306 Li2+ lithium diatomic cation 2ΣgD∞h
307 NaLi lithium sodium 1ΣC∞v
308 NaLi- lithium sodium anion 2ΣC∞v
309 NaLi+ lithium sodium cation 2ΣC∞v
310 LiK Lithium Potassium 1ΣC∞v
311 Na2 Sodium diatomic 1ΣgD∞h
312 Na2- sodium diatomic anion 2ΣuD∞h
313 Na2+ sodium diatomic cation 2ΣgD∞h
314 NaK Sodium Potassium 1ΣC∞v
315 NaK+ Sodium Potassium diatomic cation 1
316 K2 Potassium diatomic 1ΣgD∞h
317 LiBe Lithium Beryllium 2ΣC∞v
318 LiMg Lithium magnesium 2ΣC∞v
319 NaBe Sodium Beryllium 2ΣC∞v
320 NaMg Sodium Magnesium 2ΣC∞v
321 Be2 Beryllium diatomic 1ΣgD∞h
322 Be2 Beryllium diatomic 3ΠgD∞h
323 Be2- Beryllium diatomic anion 2ΠuD∞h
324 Be2+ Beryllium diatomic cation 2ΣuD∞h
325 BeMg Beryllium Magnesium 1ΣC∞v
326 Mg2 Magnesium diatomic 1ΣgD∞h
327 Mg2+ magnesium diatomic cation 2ΣuD∞h
328 Ca2 Calcium diatomic 1ΣGD∞h
329 LiB Lithium boride 3ΠC∞v
330 LiAl Lithium Aluminum   
331 NaAl Sodium aluminum 1ΣC∞v
332 BeB Beryllium monoboride 2ΠC∞v
333 B2 Boron diatomic 3ΣgD∞h
334 B2 Boron diatomic 1ΣgD∞h
335 B2 Boron diatomic 5ΣuD∞h
336 B2- Boron diatomic anion 4ΣgD∞h
337 B2+ Boron diatomic cation 2ΠD∞h
338 BAl Boron Aluminum 3ΣC∞v
339 Al2 Aluminum diatomic 3ΣgD∞h
340 Al2 Aluminum diatomic 1ΣgD∞h
341 Al2- aluminum diatomic anion 4ΣgD∞h
342 Al2+ aluminum diatomic cation 2ΣgD∞h
343 BGa Boron Gallium 3ΣC∞v
344 AlGa Aluminum Gallium 3ΣC∞v
345 AlGa Aluminum Gallium 1ΣC∞v
346 Ga2 Gallium diatomic 3Piu 
347 HBBH Diborane(2) 3ΣGD∞h
348 LiBH4 Lithium borohydride 1A1C3v
349 B2H4 Diborane(4) D2d 1A1D2d
350 HBHHBH Diborane(4) C2V 1A1C2v
351 B2H6 Diborane 1AgD2h
352 B2H6+ Diborane cation   
353 Al2H6 dialane 1AGD2h
354 Ga2H6 digallane 1AGD2h
355 LiC Lithium Carbide 4ΣC∞v
356 BeC Beryllium Carbide 3Σ-C∞v
357 BeC Beryllium Carbide   
358 CaC Calcium monocarbide   
359 BC boron monocarbide 4Σ-C∞v
360 BC boron monocarbide 2ΠC∞v
361 BC- boron monocarbide anion 3ΠuC∞v
362 BC- boron monocarbide anion 1Σg+C∞v
363 BC+ boron monocarbide cation 3ΣC∞v
364 BC+ boron monocarbide cation 1ΣC∞v
365 AlC Aluminum carbide 4ΣC∞v
366 BSi Boron silicide 4ΣC∞v
367 BSi Boron silicide 2ΣC∞v
368 C2 Carbon diatomic 1Σg+D∞h
369 C2 Carbon diatomic 3ΠuD∞h
370 C2- carbon diatomic anion 2ΣgD∞h
371 C2+ carbon diatomic cation 4ΣgD∞h
372 C2+ carbon diatomic cation 2ΠD∞h
373 SiC silicon monocarbide 3ΣC∞v
374 SiC silicon monocarbide 1ΣC∞v
375 SiC- silicon monocarbide anion 2ΣgC∞v
376 SiC+ silicon monocarbide cation 2ΠC∞v
377 Si2 Silicon diatomic 3ΣgD∞h
378 Si2 Silicon diatomic 1ΣgD∞h
379 Si2- silcon diatomic anion 2ΣgD∞h
380 Si2+ silcon diatomic cation 2ΠD∞h
381 GeC Germanium monocarbide 1ΣC∞v
382 GeC Germanium monocarbide   
383 SiGe Silicon Germanium   
384 Ge2 Germanium diatomic 3ΣgD∞h
385 C2H Ethynyl radical 2ΣC∞v
386 C2H- Ethynyl anion 1ΣC∞v
387 C2H+ Ethynyl cation 3ΠC∞v
388 C2H+ Ethynyl cation 1ΣC∞v
389 ZnCH2 Zinc methylene 3B1C2v
390 ZnCH2 Zinc methylene 1A1C2v
391 ZnCH2 Zinc methylene 1A'Cs
392 C2H2 Acetylene 1ΣgD∞h
393 C2H2+ acetylene cation 2ΠuD∞h
394 C2H2+ acetylene cation   
395 CCH2 vinylidene 1A1C2v
396 CCH2 vinylidene 3B2C2v
397 H2CC- vinylidene anion   
398 HCCH- acetylene anion   
399 HCCH- acetylene anion   
400 Si2H2 disilyne   
401 Si2H2 disilyne   
402 Si2H2 disilyne   
403 Si2H2 disilyne   
404 CH3Li methyl lithium 1A1C3v
405 CH2BH methyleneborane 1A1C2v
406 C2H3 vinyl 2A'Cs
407 C2H3- vinyl anion 1A'Cs
408 C2H3+ vinyl cation 1A1C2V bridging H
409 C2H3+ vinyl cation 1A1C2V HCCH2
410 C2H4 Ethylene 1AgD2h
411 C2H4- Ethylene anion 2B2gD2h
412 C2H4- Ethylene anion 2AgC2h
413 C2H4+ Ethylene cation 2B3uD2h
414 C2H4+ Ethylene cation 2B3D2
415 CH3CH methylmethylene 3A"Cs
416 CH2SiH2 silaethylene 1A1C2v
417 Si2H4 Disilene   
418 Si2H4 Disilene   
419 Si2H4 Disilene   
420 CH3BH2 methylborane 1A'Cs
421 C2H5 Ethyl radical 2A'Cs
422 C2H5- Ethyl anion 1A'Cs
423 C2H5+ Ethyl cation 1A1C2v
424 C2H5+ Ethyl cation 1A'Cs
425 C2H6 Ethane 1A1gD3d
426 C2H6 Ethane 1A1'D3h
427 C2H6+ ethane cation 2BgC2h
428 C2H6+ ethane cation 2AgCi
429 CH3SiH3 methyl silane 1A1C3
430 Si2H6 disilane 1EuD3d
431 GeH3CH3 methyl germane 1A1C3v
432 C2H7+ Ethane, protonated 1AC2
433 LiN Lithium Nitride 3ΣC∞v
434 LiN Lithium Nitride 1ΣC∞v
435 LiN+ Lithium Nitride cation 4ΣC∞v
436 LiP Lithium monophosphide   
437 LiP Lithium monophosphide   
438 BeN Beryllium mononitride 4ΣC∞v
439 BeN Beryllium mononitride 2ΠC∞v
440 BeN- Beryllium mononitride anion 1ΣC∞v
441 BeN+ Beryllium mononitride cation 3ΣC∞v
442 BeN+ Beryllium mononitride cation 1ΣC∞v
443 MgN Magnesium Nitride   
444 MgN Magnesium Nitride   
445 BN- boron nitride anion 2ΣC∞v
446 AlN- aluminum mononitride anion 2ΣC∞v
447 AlN+ aluminum mononitride cation 2ΠC∞v
448 BP Boron monophosphide 3ΠC∞v
449 BP Boron monophosphide 1ΣC∞v
450 AlP Aluminum monophosphide 3ΣC∞v
451 AlP Aluminum monophosphide 3ΠC∞v
452 AlP Aluminum monophosphide 1ΣC∞v
453 GaN Gallium mononitride 3ΠC∞v
454 GaN Gallium mononitride 1ΣC∞v
455 GaP Gallium monophosphide 3ΣC∞v
456 GaP Gallium monophosphide 1ΣC∞v
457 GaAs Gallium arsenide 3Π 
458 GaAs Gallium arsenide 1Σ 
459 BN boron nitride 3ΠC∞v
460 BN boron nitride 1ΣC∞v
461 BN+ boron nitride cation 2ΠC∞v
462 AlN Aluminum nitride 3ΠiC∞v
463 AlN Aluminum nitride 1ΣC∞v
464 CN Cyano radical 2ΣC∞v
465 CN- cyanide anion 1ΣC∞v
466 CN+ Cyano cation 1ΣC∞v
467 CP Carbon monophosphide 2ΣC∞v
468 CP- carbon monophosphide anion 1ΣC∞v
469 CP+ carbon monophosphide cation 3ΣC∞v
470 CP+ carbon monophosphide cation 1ΣC∞v
471 SiN Silicon nitride 2ΣC∞v
472 SiN- silicon mononitride anion 1ΣC∞v
473 SiN+ silicon mononitride cation 3ΠC∞v
474 SiP Silicon monophosphide 2ΠC∞v
475 SiP- Silicon monophosphide anion 1ΣC∞v
476 SiP+ Silicon monophosphide cation 3ΣC∞v
477 SiP+ Silicon monophosphide cation 1ΣC∞v
478 N2 Nitrogen diatomic 1ΣgD∞h
479 N2 Nitrogen diatomic   
480 N2- nitrogen diatomic anion 2ΠgD∞h
481 N2+ diatomic nitrogen cation 2ΣgD∞h
482 PN Phosphorus mononitride 1ΣC∞v
483 PN- phosphorus nitride anion 2ΠC∞v
484 PN+ phosphorus nitride cation 2ΠC∞v
485 P2 Phosphorus diatomic 1ΣgD∞h
486 P2- phosphorus diatomic anion 2ΠgD∞h
487 P2+ phosphorus diatomic cation 2ΠUD∞h
488 AsN Arsenic mononitride 1ΣC∞v
489 AsP Arsenic monophosphide 1ΣC∞v
490 As2 Arsenic diatomic 1ΣgD∞h
491 HNB hydrogen nitrogen boron 2ΣC∞v
492 HNC hydrogen isocyanide 1ΣC∞v
493 HCN Hydrogen cyanide 1ΣC∞v
494 HCN- Hydrogen cyanide anion 2A'Cs
495 HCN+ hydrogen cyanide cation 2ΠC∞v
496 HNC+ hydrogen isocyanide cation   
497 HCP Phosphaethyne 1ΣC∞v
498 HCP+ Phosphaethyne cation   
499 NNH Dinitrogen monohydride 2A'Cs
500 NNH+ Dinitrogen monohydride cation 1ΣC∞v
501 HPO Hydrogen phosphorus oxide 1A'Cs
502 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
503 LiNH2 lithium amide   
504 HBNH Boranimine 1ΣC∞v
505 CNH2 Aminomethylidyne radical 2B2C2v
506 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
507 H2CN Dihydrogen cyanide radical 2B2C2v
508 H2CN+ hydrocyanonium cation 1A1C2v
509 HCNH methyleneazane 2A'CS cis
510 HCNH methyleneazane 2A'CS trans
511 HCNH+ N-protonated HCN 1ΣC∞v
512 H2NN Isodiazene   
513 N2H2 (E)-diazene 1AgC2h
514 N2H2 (Z)-Diazene 1A1C2v
515 N2H2+ trans-diazene cation 2AGC2h
516 CH2NH Methanimine 1A'Cs
517 CH2NH+ Methanimine cation   
518 CHNH2 aminomethylene   
519 CHNH2+ Aminocarbene cation   
520 CH2PH Phosphaethene 1A'Cs
521 BH2NH2 Boranamine   
522 CH2NH2+ methyleneamine cation 1A1C2v
523 N2H4 Hydrazine 1AC2
524 N2H4+ hydrazine cation 2AGC2h
525 P2H4 Diphosphine 1AC2
526 CH3NH2 methyl amine 1A'Cs
527 CH3NH2+ methyl amine cation 2A'Cs
528 CH3PH2 Methyl phosphine 1A'Cs
529 SiH3NH2 Silane, amino   
530 N2H5+ protonated hydrazine 1A'Cs
531 BH3PH3 borane phosphine   
532 BH3NH3 borane ammonia 1A1C3v
533 CH3NH3 methyl ammonium radical 2A1C3v
534 CH3NH3+ protonated methylamine 1A1C3v
535 CH3PH3+ methyl phosphine, protonated 1A1C3v
536 NH3NH3 Ammonia Dimer 1AgC2h
537 NH3NH3 Ammonia Dimer 1A'Cs
538 N2H7+ ammonia ammonium dimer   
539 LiO lithium oxide 2ΣC∞v
540 LiO- lithium oxide anion 1ΣC∞v
541 LiO- lithium oxide anion 3ΣC∞v
542 LiO+ lithium oxide cation 3ΣC∞v
543 LiO+ lithium oxide cation 1ΣC∞v
544 LiS Lithium monosulfide 2ΠC∞v
545 LiS+ Lithium sulfide cation 3ΣC∞v
546 NaO sodium monoxide 2ΣC∞v
547 NaO- sodium oxide anion 1ΣC∞v
548 KO Potassium monoxide 2ΣC∞v
549 KO+ Potassium monoxide cation 3ΣC∞v
550 NaS Sodium sulfide 2ΠC∞v
551 CuO Copper Monoxide 2ΠC∞v
552 LiSe Lithium monoselenide   
553 BeO beryllium oxide 1ΣC∞v
554 BeO- Beryllium monoxide anion 2ΣC∞v
555 BeO+ Beryllium monoxide cation 2ΠC∞v
556 BeS beryllium sulfide 1ΣC∞v
557 MgO magnesium oxide 1Σ+C∞v
558 MgO- magnesium oxide anion 2ΣC∞v
559 MgO+ magnesium oxide cation 2ΠC∞v
560 CaO Calcium monoxide 1ΣC∞v
561 MgS magnesium sulfide 1ΣC∞v
562 MgS- magnesium sulfide anion 2ΣC∞v
563 MgS+ magnesium sulfide cation 2ΠC∞v
564 CaS Calcium sulfide 1ΣC∞v
565 ZnO zinc monoxide 1ΣC∞v
566 ZnS Zinc sulfide 1Σ+C∞v
567 BeS- Beryllium monosulfide anion 2ΣC∞v
568 BeS+ Beryllium monosulfide cation 2ΠC∞v
569 BO boron monoxide 2ΣC∞v
570 BO- boron monoxide anion 1ΣC∞v
571 AlO Aluminum monoxide 2ΣC∞v
572 AlO- Aluminum monoxide anion 1ΣC∞v
573 AlO+ aluminum monoxide cation 1ΣC∞v
574 BS boron sulfide 2ΣC∞v
575 BS- boron monosulfide anion 1ΣC∞v
576 BS+ boron monosulfide cation 1ΣC∞v
577 AlS Aluminum sulfide 2ΣC∞v
578 AlS- aluminum monosulfide anion 1ΣC∞v
579 AlS+ aluminum monosulfide cation 1ΣC∞v
580 ScO Scandium monoxide 2ΣC∞v
581 GaO Gallium monoxide 2ΣC∞v
582 GaS Gallium monosulfide   
583 BO+ boron monoxide cation 1ΣC∞v
584 CO Carbon monoxide 1ΣC∞v
585 CO Carbon monoxide 3ΠC∞v
586 CO- carbon monoxide anion 2ΠC∞v
587 CO+ carbon monoxide cation 2ΣC∞v
588 CS carbon monosulfide 1ΣC∞v
589 CS- carbon monosulfide anion 2ΠC∞v
590 CS+ carbon monosulfide cation 2ΣC∞v
591 SiO Silicon monoxide 1ΣC∞v
592 SiO- silicon monoxide anion 2ΠC∞v
593 SiO+ silicon monoxide cation 2ΣC∞v
594 SiS silicon monosulfide 1ΣC∞v
595 SiS- silicon monosulfide anion 2ΠC∞v
596 SiS+ silicon monosulfide cation 2ΣC∞v
597 TiO Titanium monoxide 3ΔC∞v
598 CSe Carbon monoselenide 1ΣC∞v
599 CSe- Carbon monoselenide anion 2ΠC∞v
600 CSe+ Carbon monoselenide cation 2ΣC∞v
601 GeO Germanium monoxide 1ΣC∞v
602 GeO+ Germanium monoxide cation 2ΣC∞v
603 GeS Germanium monosulfide 1ΣC∞v
604 SiSe Silicon Monoselenide   
605 SiSe+ Silicon Monoselenide cation   
606 GeSe Germanium monoselenide   
607 NO Nitric oxide 2ΠC∞v
608 NO- nitric oxide anion 3ΣC∞v
609 NO- nitric oxide anion 1ΔC∞v
610 NO+ nitric oxide cation 1ΣC∞v
611 NS Mononitrogen monosulfide 2ΠC∞v
612 NS- nitrogen sulfide anion 3ΣC∞v
613 NS- nitrogen sulfide anion 1ΣC∞v
614 NS+ nitrogen sulfide cation 1ΣC∞v
615 PO Phosphorus monoxide 2ΠC∞v
616 PO- phosphorus monoxide anion 3ΣC∞v
617 PO+ phosphorus monoxide cation 1ΣC∞v
618 PS phosphorus sulfide 2ΣC∞v
619 PS- phosphorus monosulfide anion 3ΣC∞v
620 PS- phosphorus monosulfide anion 1ΣC∞v
621 PS+ phosphorus monosulfide cation 1ΣC∞v
622 VO Vanadium monoxide 4Σ- 
623 AsO Arsenic monoxide 2ΠC∞v
624 NSe Nitrogen monoselenide 2ΠC∞v
625 AsS Arsenic monosulfide 2ΠC∞v
626 PSe Phosphorus monoselenide 2ΠC∞v
627 AsSe Arsenic monoselenide 2ΠC∞v
628 O2 Oxygen diatomic 3ΣgD∞h
629 O2 Oxygen diatomic 1ΔgD∞h
630 O2- oxygen diatomic anion 2ΠD∞h
631 O2-- dioxygen dianion   
632 O2+ diatomic oxygen cation 2ΠgD∞h
633 SO Sulfur monoxide 3ΣC∞v
634 SO Sulfur monoxide 1ΣC∞v
635 SO- sulfur monoxide anion 2ΠC∞v
636 SO+ sulfur monoxide cation 2ΠC∞v
637 S2 Sulfur diatomic 3ΣgD∞h
638 S2 Sulfur diatomic 1ΣD∞h
639 S2- sulfur diatomic anion 2ΠD∞h
640 S2+ sulfur diatomic cation 2ΠD∞h
641 SeO Selenium monoxide 3ΣC∞v
642 SeO Selenium monoxide 1?C∞v
643 SeO- selenium monoxide anion 2ΠC∞v
644 SeO+ selenium monoxide cation 2ΠC∞v
645 SeS Selenium monosulfide 3ΣC∞v
646 SeS- selenium monosulfide anion 2ΠC∞v
647 SeS+ selenium monosulfide cation 2ΠC∞v
648 TeO Tellurium monoxide   
649 Se2 Selenium diatomic 3ΣgD∞h
650 Se2 Selenium diatomic 1Σg+D∞h
651 Se2- selenium diatomic anion 2ΠD∞h
652 Se2+ selenium diatomic cation 2ΠgD∞h
653 Te2 Tellurium diatomic   
654 LiOH lithium hydroxide 1ΣC∞v
655 NaOH sodium hydroxide 1ΣC∞v
656 KOH Potassium hydroxide 1ΣC∞v
657 BeOH beryllium monohydroxide 2A'Cs
658 BeOH beryllium monohydroxide 2ΣC∞v
659 MgOH magnesium hydroxide 2A'Cs
660 CaOH Calcium monohydroxide 2Σ+C∞v
661 HBO Boron hydride oxide 1ΣC∞v
662 HBS hydrogen boron sulfide 1ΣC∞v
663 COH Hydroxymethylidyne   
664 COH+ Carbon Monoxide, protonated 1ΣC∞v
665 HCO Formyl radical 2A'Cs
666 HCO- formyl anion 1A'Cs
667 HCO+ Formyl cation 1ΣC∞v
668 HCS Thioformyl radical 2A'Cs
669 HCS- Thioformyl anion 1A'Cs
670 HCS+ Thioformyl cation 1ΣC∞v
671 HNO Nitrosyl hydride 1A'Cs
672 HNO- Nitrosyl hydride anion 2A"Cs
673 HNO+ Nitrosyl hydride cation 2A'Cs
674 NOH Hydroxyimidogen 3A"Cs
675 NOH+ O-protonated nitric oxide 2A'Cs
676 HNS Sulfur imide 1A'Cs
677 HNS- Sulfur imide anion 2ACs
678 HO2 Hydroperoxy radical 2A"Cs
679 HO2- Hydroperoxy anion 1A'Cs
680 HO2+ Hydroperoxy cation 3A"Cs
681 HO2+ Hydroperoxy cation 1A'Cs
682 HSO+ Sulfur Monoxide, S-protonated   
683 SOH Sulfur Hydroxide   
684 SOH+ Sulfur Monoxide, protonated   
685 HS2 Thiosulfeno radical 2A"Cs
686 H2CO Formaldehyde 1A1C2v
687 H2CO- formaldehyde anion 2A'Cs
688 H2CO- formaldehyde anion   
689 H2CO+ formaldehyde cation 2B2C2v
690 HOCH hydroxycarbene 1A'CS trans
691 HOCH hydroxycarbene 1A'CS cis
692 H2CS Thioformaldehyde 1A1C2v
693 H2CS- thioformaldehyde anion   
694 H2CS- thioformaldehyde anion   
695 H2CS+ thioformaldehyde cation 2B2C2v
696 H2CSe Selenoformaldehyde   
697 H2NO nitroxide 2B1C2v
698 H2NO nitroxide 2A'Cs
699 H2O2 Hydrogen peroxide 1AC2
700 H2O2 Hydrogen peroxide 1AgC2h
701 H2O2+ Hydrogen peroxide cation 2BgC2h
702 H2O2+ Hydrogen peroxide cation 2A1C2v
703 H2OO water oxide   
704 HOSH hydrogen thioperoxide   
705 H2S2 Disulfane 1AC2
706 H2S2+ hydrogen disulfide cation 2BgC2h
707 H2Se2 hydrogen diselenide   
708 CH2OH Hydroxymethyl radical 2AC1
709 CH2OH+ hydroxymethyl cation 1A'Cs
710 CH3O Methoxy radical 2A'C1
711 CH3O- methoxy anion 1A1C3v
712 CH3O+ Methoxy cation 3A1C3v
713 CH3S thiomethoxy 2A'C3v
714 H2CSH+ Thioformaldehyde, protonated 1A'Cs
715 NH2OH hydroxylamine 1A'Cs
716 NH2OH+ Hydroxylamine cation   
717 NH3O Ammonia Oxide 1A1C3v
718 H2POH Phosphinous acid 1A1'CS trans
719 H2POH Phosphinous acid 1A1'CS cis
720 H3PO Phosphine oxide 1A1C3v
721 NH2SH Thiohydroxylamine   
722 NH2SH Thiohydroxylamine   
723 NH3S sulfidoazane   
724 H3O2+ hydrogen peroxide, protonated 1A'Cs
725 CH3OH Methyl alcohol 1A'Cs
726 CH3OH- Methyl alcohol anion 2A'Cs
727 CH3OH- Methyl alcohol anion 2A'CS eclipsed
728 CH3OH+ Methyl alcohol cation 2A"Cs
729 CH3OH+ Methyl alcohol cation 2AC1
730 CH3SH Methanethiol 1A'Cs
731 CH3SH+ Methanethiol cation 2A"Cs
732 SiH3OH silanol   
733 CH3SeH Methane selenol 1A'Cs
734 NH2OH2+ protonated hydroxylamine   
735 NH3OH+ N-protonated hydroxylamine   
736 H2OH2O water dimer 1A'Cs
737 CH3OH2+ Methanol, protonated 1A'Cs
738 CH3SH2+ protonated methylsulfide 1A'Cs
739 H5O2+ Dihydroxonium ion 1AC2
740 LiF lithium fluoride 1ΣC∞v
741 LiCl lithium chloride 1ΣC∞v
742 LiCl- lithium chloride anion 2ΣC∞v
743 LiCl+ lithium chloride cation 2ΠC∞v
744 NaF sodium fluoride 1ΣC∞v
745 NaF- sodium fluoride anion 2ΣC∞v
746 NaF+ sodium fluoride cation 2ΣC∞v
747 NaCl Sodium Chloride 1ΣC∞v
748 NaCl- sodium chloride anion 2ΣC∞v
749 NaCl+ sodium chloride cation 2ΠC∞v
750 CuF Copper monofluoride 1ΣC∞v
751 LiBr Lithium Bromide 1ΣC∞v
752 LiBr- lithium bromide anion 2ΣC∞v
753 LiBr+ lithium bromide cation 2ΠC∞v
754 CuCl Copper monochloride 1ΣC∞v
755 NaBr Sodium Bromide 1ΣC∞v
756 NaBr- sodium bromide anion 2ΣC∞v
757 NaBr+ sodium bromide cation 2ΠC∞v
758 LiI Lithium Iodide   
759 NaI Sodium Iodide   
760 LiF- lithium fluoride anion 2ΣC∞v
761 LiF+ lithium fluoride cation 2ΠC∞v
762 BeF Beryllium monofluoride 2ΣC∞v
763 BeF- Beryllium monofluoride anion 1ΣC∞v
764 BeF+ Beryllium monofluoride cation 1ΣC∞v
765 BeCl beryllium monochloride 2ΣC∞v
766 MgF Magnesium monofluoride 2ΣC∞v
767 MgF- magnesium fluoride anion 1ΣC∞v
768 MgF+ magnesium fluoride cation 1ΣC∞v
769 CaF Calcium monofluoride 2ΣC∞v
770 MgCl magnesium monochloride 2ΣC∞v
771 MgCl- magnesium monochloride anion 1ΣC∞v
772 MgCl+ magnesium monochloride cation 1ΣC∞v
773 CaCl calcium monochloride 2ΣC∞v
774 TiCl Titanium Monochloride 4ΣC∞v
775 ZnF Zinc monofluoride 2ΣC∞v
776 ZnCl Zinc monochloride 2ΣC∞v
777 CaBr Calcium monobromide   
778 BeCl- beryllium monochloride anion 1ΣC∞v
779 BeCl+ beryllium monochloride cation 1ΣC∞v
780 BF Boron monofluoride 1ΣC∞v
781 BF- Boron monofluoride anion 2ΠC∞v
782 BF+ Boron monofluoride cation 2ΣC∞v
783 AlF Aluminum monofluoride 1Σ+C∞v
784 AlF- Aluminum monofluoride anion 2ΠC∞v
785 AlF+ Aluminum monofluoride cation 2ΣC∞v
786 BCl boron monochloride 1ΣC∞v
787 BCl- boron monochloride anion 2ΠC∞v
788 BCl+ boron monochloride cation 2ΣC∞v
789 AlCl Aluminum monochloride 1ΣC∞v
790 AlCl- aluminum monochloride anion 2ΠC∞v
791 AlCl+ aluminum monochloride cation 2ΣC∞v
792 ScF Scandium monofluoride 1ΣC∞v
793 BBr Boron monobromide 1ΣC∞v
794 GaF Gallium monofluoride 1ΣC∞v
795 GaF+ Gallium monofluoride cation 2ΣC∞v
796 AlBr Aluminum monobromide   
797 GaCl Gallium monochloride 1ΣGC∞v
798 GaCl+ Gallium monochloride cation 2ΣC∞v
799 AlI Aluminum monoiodide   
800 GaBr Gallium monobromide   
801 CF Fluoromethylidyne 2ΠC∞v
802 CF- carbon monofluoride anion 3ΣC∞v
803 CF- carbon monofluoride anion 1ΣC∞v
804 CF+ carbon monofluoride cation 1ΣC∞v
805 CCl carbon monochloride 2ΠC∞v
806 CCl- carbon monochloride anion 3ΣC∞v
807 CCl+ carbon monochloride cation 1ΣC∞v
808 SiF silicon monofluoride 2ΠC∞v
809 SiF- silicon monofluoride anion 3ΣC∞v
810 SiF+ silicon monofluoride cation 1ΣC∞v
811 SiCl Clorosilylidyne 2ΠC∞v
812 SiCl- silicon monochloride anion 3ΣC∞v
813 SiCl+ silicon monochloride cation 1ΣC∞v
814 CBr Carbon monobromide 2ΠC∞v
815 GeF Germanium monofluoride 2ΠC∞v
816 GeF+ Germanium monofluoride cation 1ΣC∞v
817 GeCl Germanium monochloride 2ΠC∞v
818 GeCl+ Germanium monochloride cation   
819 SiBr Silicon monobromide 2ΠC∞v
820 SiBr+ Silicon monobromide cation   
821 NF nitrogen fluoride 3ΣC∞v
822 NF nitrogen fluoride 1ΣC∞v
823 NF- nitrogen monofluorine anion 2ΠC∞v
824 NF+ nitrogen monofluoirde cation 2ΠC∞v
825 NCl nitrogen monochloride 3ΣC∞v
826 NCl nitrogen monochloride 1ΣC∞v
827 NCl- nitrogen monochloride anion 2ΠC∞v
828 NCl+ nitrogen monochloride cation 2ΠC∞v
829 PF phosphorus monofluoride 3ΣC∞v
830 PF phosphorus monofluoride 1ΔC∞v
831 PF- phosphorus monofluoride anion 2ΠC∞v
832 PF+ phosphorus monofluoride cation 2ΠC∞v
833 PCl phosphorus chloride 3ΣC∞v
834 PCl phosphorus chloride 1ΣC∞v
835 PCl- phosphorus monochloride anion 2ΠC∞v
836 PCl+ phosphorus monochloride cation 2ΠC∞v
837 AsF Arsenic monofluoride 3ΣC∞v
838 AsF Arsenic monofluoride 1ΔC∞v
839 NBr nitrogen monobromide 3Σ-C∞v
840 AsCl Arsenic monochloride 3ΣC∞v
841 PBr Phosphorus monobromide   
842 FO Oxygen monofluoride 2ΠC∞v
843 FO- flourine oxide anion 1ΣC∞v
844 FO+ fluorine monoxide cation 3ΣC∞v
845 ClO Monochlorine monoxide 2ΠC∞v
846 ClO- chlorine monoxide anion 1ΣC∞v
847 ClO+ chlorine monoxide cation 3ΣC∞v
848 ClO+ chlorine monoxide cation 1ΣC∞v
849 SF Monosulfur monofluoride 2ΠC∞v
850 SF- sulfur monofluoride anion 1ΣC∞v
851 SF+ sulfur monofluoride cation 3ΣC∞v
852 SF+ sulfur monofluoride cation 1ΣC∞v
853 SCl sulfur monochloride 2ΠC∞v
854 SCl- sulfur monochloride anion 1ΣC∞v
855 SCl+ sulfur monochloride cation 3ΣgC∞v
856 SCl+ sulfur monochloride cation 1ΣC∞v
857 BrO Bromine monoxide 2ΠC∞v
858 BrO- Bromine monoxide anion 1ΣC∞v
859 BrO+ Bromine monoxide cation   
860 SeF Selenium monofluoride 2ΠC∞v
861 SBr Sulfur monobromide radical   
862 SBr+ Sulfur monobromide cation   
863 SeCl Selenium monochloride 2ΠC∞v
864 IO Iodine monoxide   
865 SeBr Selenium monobromide   
866 BrCl Bromine monochloride 1ΣC∞v
867 F2 Fluorine diatomic 1ΣgD∞h
868 F2- flourine diatomic anion 2ΣuD∞h
869 F2+ flourine diatomic cation 2ΠgD∞h
870 ClF Chlorine monofluoride 1Σ+C∞v
871 ClF+ clorine monofluoride cation 2ΠC∞v
872 Cl2 Chlorine diatomic 1ΣgD∞h
873 Cl2- chlorine diatomic anion 2ΣuD∞h
874 Cl2+ chlorine diatomic cation 2ΠgD∞h
875 BrF Bromine monofluoride 1ΣC∞v
876 BrF- bromine fluoride anion 2ΣC∞v
877 BrF+ bromine fluoride cation 2ΠC∞v
878 BrCl- bromine chloride anion 2ΣC∞v
879 BrCl+ bromine chloride cation 2ΠC∞v
880 Br2 Bromine diatomic 1ΣgD∞h
881 Br2- bromine diatomic anion 2ΣuD∞h
882 Br2+ bromine diatomic cation 2ΠgD∞h
883 I2+ Iodine diatomic cation 2ΠgD∞v
884 HCF Fluoromethylene 1A'Cs
885 HCF Fluoromethylene 3A"Cs
886 HCCl Chloromethylene 1A'Cs
887 HCCl Chloromethylene 3A"Cs
888 HSiF fluorosilylene   
889 HSiCl Chlorosilylene   
890 HSiBr monobromosilylene   
891 CHBr bromomethylene 1A'Cs
892 CHBr bromomethylene 3A"Cs
893 HOF Hypofluorous acid 1A'Cs
894 DOCl Hypochlorous acid-d 1A'Cs
895 HOCl hypochlorous acid 1A'Cs
896 HOCl+ hypochlorous acid cation   
897 HOBr Hypobromous acid 1A'Cs
898 HOBr+ Hypobromous acid cation 2A"Cs
899 HOI Hypoiodous acid   
900 F2H+ Fluorine, protonated 1A'Cs
901 FHF- Hydrogen difluoride anion 1ΣgD∞h
902 ClFH+ Chlorine fluoride, F-protonated   
903 FClH+ Chlorine fluoride, Cl-protonated   
904 Cl2H+ Chlorine, protonated 1A'Cs
905 CH2Br bromomethyl radical 2A'Cs
906 CH2Br bromomethyl radical   
907 CH2F fluoromethyl radical 2ACs
908 CH2F+ fluoromethyl cation   
909 CH2Cl+ chloromethyl cation   
910 CH2Cl chloromethyl radical 2A'Cs
911 CH2Cl chloromethyl radical 2B1C2v
912 NH2F monofluoroamine 1A'Cs
913 NH2Cl chloramine 1A'Cs
914 H2F2 Hydrogen fluoride dimer 1AgCs
915 CH3F+ methyl fluoride cation   
916 CD3F methylfluoride-d3 1A1C3v
917 CH3F Methyl fluoride 1A1C3v
918 CD3Cl methyl chloride d3 1A1C3v
919 CH3Cl Methyl chloride 1A1C3v
920 CH3Cl+ Methyl chloride cation   
921 SiH3F monofluorosilane 1A1C3v
922 SiH3Cl chlorosilane 1A1C1
923 CH3Br methyl bromide 1A1C3v
924 GeH3F monofluorogermane   
925 GeH3Cl monochlorogermane   
926 SiH3Br bromosilane 1A1C3v
927 SiH3I Silyl Iodide   
928 NH3Cl+ protonated monochloroammonia   
929 CH3ClH+ methyl chloride, protonated   
930 NH4Cl Ammonium chloride   
931 LiNe+ Lithium Neon cation   
932 Ne2 Neon diatomic 1ΣgD∞h
933 Ne2+ Neon diatomic cation 2ΣuD∞h
934 Ar2 Argon diatomic 1SgD∞h
935 Ar2+ Argon diatomic cation 2ΣuD∞h
936 Li3 Lithium trimer 2B2C2v
937 Li3+ Lithium trimer cation 1A1'D3h
938 C3 carbon trimer 1ΣgD∞h
939 C3 carbon trimer 1A1C2v
940 C3+ carbon trimer cation 2ΣuD∞h
941 SiC2 Silicon dicarbide   
942 C3H3 cyclopropenyl radical 2A'Cs
943 C3H3 Propargyl radical 2B1Cs
944 C3H3- Propargyl anion 1A'Cs
945 C3H3+ cyclopropenyl cation 1A1D3h
946 C3H3+ Propargyl cation 1A1C2v
947 C3H4 cyclopropene 1A1C2v
948 CH2CCH2 allene 1A1D2d
949 CH3CCH propyne 1A'C3v
950 C3H5 Allyl radical 2A2C2v
951 C3H5+ Allyl cation 1A1C2v
952 CH3CHCH 1-propenyl radical 2A'Cs
953 C3H6 Cyclopropane 1A1'D3h
954 CH2CHCH3 Propene 1A'Cs
955 C3H7 n-Propyl radical 2A"C1
956 C3H7+ cyclopropane, protonated   
957 CH3CHCH3 Isopropyl radical 2AC2
958 CH3CHCH3+ Isopropyl cation 1AC2
959 C3H8 Propane 1A1C2v
960 SiH2(CH3)2 dimethylsilane 1A1C2v
961 Si3H8 trisilane   
962 LiCN lithium cyanide 1ΣC*V LiCN
963 LiCN lithium cyanide 1A'Cs
964 LiCN lithium cyanide 1ΣC*V LiNC
965 NaCN Sodium Cyanide 1ΣC∞v
966 NaCN Sodium Cyanide 1ACs
967 NaCN Sodium Cyanide 1ΣC∞v
968 KCN Potassium cyanide 1ΣC∞v
969 KCN Potassium cyanide 1ΣC∞v
970 KCN Potassium cyanide 1A'Cs
971 ZnCN Zinc monocyanide 2ΣC∞v
972 ZnNC Zinc isocyanide 2ΣC∞v
973 AlCN Aluminum monocyanide   
974 AlNC Aluminum isocyanide   
975 CN2 3H-Diazirin-3-ylidene 1A1C2v
976 CNN Diazocarbene   
977 NCN Cyanoimidogen 3ΣgD∞h
978 NCN Cyanoimidogen 1ΣgD∞h
979 N3 azide radical 2ΠgD∞h
980 N3- azide anion 1ΣGD∞h
981 N3+ azide cation 3ΣgD∞h
982 N3+ azide cation 3ΣC∞v
983 HCCN cyanomethylene 3A"Cs
984 HCCN cyanomethylene 3ΣC∞v
985 HCCN cyanomethylene   
986 HN3 hydrogen azide 1A'Cs
987 HN3+ Hydrazoic acid cation   
988 HNCNH diiminomethane 1AC2
989 CH2N2 diazirine 1A1C2v
990 CH2NN diazomethane 1A1C2v
991 NH2CN cyanamide 1A'Cs
992 NH2CN cyanamide 1A1C2v
993 HNNNH+ 1,2-Triazadienium   
994 NH2NN+ hydrazoic acid, protonated   
995 CH3CN Acetonitrile 1A1C3v
996 CH3CN- acetonitrile anion 2EC3v
997 CH3CN- acetonitrile anion 2A'Cs
998 CH3CN+ Acetonitrile cation 2EC3v
999 CH3CN+ Acetonitrile cation 2A"Cs
1000 CH3NC methyl isocyanide 1A1C3v
1001 CHNCH2 2H-Azirine   
1002 CHNHCH 1H-Azirine   
1003 H2CCNH Ethenimine   
1004 H2CNCH methyleneaminomethylene   
1005 HCCNH2 Ethynamine   
1006 HCNCH2+ 2H-Azirine cation   
1007 HNCNH2+ diiminomethane, protonated 1A'Cs
1008 NCNH3+ Cyanamide, protonated 1A1C3v
1009 NH2CNH+ cyanamide, cn protonated   
1010 NH3CN+ cyanamide, amine protonated   
1011 CH2CHNH vinylazine 2A"CS cis
1012 CH2CHNH vinylazine 2A"CS trans
1013 CH3CHN methylmethaniminyl radical 2A'Cs
1014 NHCHNH2 aminomethanimine 1AC1
1015 C2H5N Aziridine 1A'C1
1016 CH2CHNH2 aminoethene 1AC1
1017 CH2NCH3 N-methylmethanimine 1A'Cs
1018 CH3CHNH ethanimine 1A'CS NH up
1019 CH3CHNH ethanimine 1A'CS NH down
1020 C2H5NH+ Protonated Aziridine 1A1C2v
1021 C2H6N+ aziridine, protonated 1A1C2v
1022 NH2CH2NH2 diaminomethane 1A1C2v
1023 CH3CH2NH2 Ethylamine 1A'Cs
1024 CH3CH2NH2 Ethylamine   
1025 CH3NHCH3 Dimethylamine 1A'Cs
1026 CH3PHCH3 dimethylphosphine 1A'Cs
1027 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1028 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1029 Li2O dilithium oxide 1ΣgD∞h
1030 Li2O+ dilithium oxide cation 2ΠD∞h
1031 Li2S dilithium sulfide 1ΣGD∞h
1032 Li2S dilithium sulfide 1A1C2v
1033 Na2O disodium monoxide 1ΣgLinear
1034 Na2O disodium monoxide 1A1C2v
1035 Na2S Sodium sulfide   
1036 Na2S Sodium sulfide   
1037 LiO2 Lithium dioxide   
1038 NaO2 Sodium superoxide   
1039 CCO Dicarbon monoxide 3ΣC∞v
1040 CCO Dicarbon monoxide 1ΠC∞v
1041 CNO- fulminate 1ΣC∞v
1042 NCO isocyanato radical 2ΠC∞v
1043 NCO- cyanate 1ΣC∞v
1044 SCN thiocyanato radical 2ΠC∞v
1045 SCN- thiocyanide anion 1ΣC∞v
1046 BO2 Boron dioxide 2A'D∞h
1047 BO2- Boron dioxide anion 1ΣgD∞h
1048 BO2+ Boron dioxide cation 3ΣgD∞h
1049 N2O Nitrous oxide 1ΣC∞v
1050 N2O- Nitrous oxide anion 2A'Cs
1051 N2O+ Nitrous oxide cation 2ΠC∞v
1052 NNS Nitrogen sulfide 1ΣC∞v
1053 PPO Phosphorus oxide phosphide 1ΣC∞v
1054 CO2 Carbon dioxide 1ΣgD∞h
1055 CO2- Carbon dioxide anion 2A1C2v
1056 CO2+ Carbon dioxide cation 2ΠgD∞h
1057 CO2+ Carbon dioxide cation 2ΠC∞v
1058 OCS Carbonyl sulfide 1ΣC∞v
1059 OCS+ Carbonyl sulfide cation 2ΠC∞v
1060 SiO2 silicon dioxide 1ΣgD∞h
1061 CS2 Carbon disulfide 1ΣgD∞h
1062 CS2- Carbon disulfide anion 2A1C2v
1063 CS2+ Carbon disulfide cation 2ΠD∞h
1064 TiO2 Titanium dioxide 1A1C2v
1065 SiS2 Silicon disulfide 1ΣGD∞h
1066 GeO2 Germanium dioxide 1ΣgD∞h
1067 OCSe Carbonyl selenide 1ΣC∞v
1068 SCSe Carbon sulfide selenide   
1069 GeS2 Germanium disulfide 1ΣGD∞h
1070 CSe2 Carbon diselenide 1A1D∞h
1071 SCTe Carbon sulfide Telluride   
1072 NO2 Nitrogen dioxide 2A1C2v
1073 NO2- Nitrogen dioxide anion 1A1C2v
1074 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1075 NSO sulfinyl amidogen   
1076 PO2 Phosphorus dioxide 2A1C2v
1077 PO2- Phosphorus dioxide anion 1A1C2v
1078 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1079 SNO Nitrogen oxide sulfide   
1080 AsO2 Aresenic dioxide 2A1C2v
1081 O3 Ozone 1A1Cs
1082 O3- Ozone anion 2B1C2v
1083 O3+ Ozone cation 2A1C2v
1084 SO2 Sulfur dioxide 1A1C2v
1085 SO2- Sulfur dioxide anion 2B1C2v
1086 SO2+ Sulfur dioxide cation 2A1C2v
1087 SSO Disulfur monoxide 1A'Cs
1088 S3 Sulfur trimer 1A1C2v
1089 S3 Sulfur trimer   
1090 S3- Sulfur trimer anion 2B1C2v
1091 S3+ Sulfur trimer cation 2B2C2v
1092 SeO2 Selenium dioxide 1A1C2v
1093 SeO2+ Selenium dioxide cation 2A1C2v
1094 TeO2 Tellurium Dioxide   
1095 HCCO ketenyl radical 2ΠC∞v
1096 HCCO ketenyl radical 2A"Cs
1097 HCNO fulminic acid 1ΣC∞v
1098 HCNO fulminic acid 1A'Cs
1099 HNCO Isocyanic acid 1A'Cs
1100 HOCN cyanic acid 1A'Cs
1101 HNCS Isothiocyanic acid   
1102 HSCN thiocyanic acid 1A'Cs
1103 HCO2- formate anion 1A1C2v
1104 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1105 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1106 HCOO formate neutral radical 2A'Cs
1107 HOCO Hydrocarboxyl radical 1A'cis
1108 HOCO Hydrocarboxyl radical 1A'trans
1109 HOCO+ Hydrocarboxyl cation 1A'Cs
1110 HNO2 Nitrous acid 1A'Cs
1111 HNO2+ nitrous acid cation 2A'Cs
1112 O3H+ protonated ozone 1A'Cs
1113 O3H+ protonated ozone   
1114 SO2H+ protonated sulfur dioxide 1A'Cs
1115 C2H2O Oxirene 1A1C2v
1116 CH2CO Ketene 1A1C2v
1117 CH2CO+ Ketene cation 2B1C2v
1118 HCCOH ethynol 1A'Cs
1119 CH2CS Thioketene   
1120 Be(OH)2 Beryllium hydroxide   
1121 Be(OH)2 Beryllium hydroxide   
1122 Be(OH)2 Beryllium hydroxide   
1123 Mg(OH)2 Magnesium dihydroxide 1AC2
1124 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1125 NH2NO Nitrosamide 1AC1
1126 CH2O2 Dioxirane 1A1C2v
1127 H2COO Dioxymethyl radical 2A'Cs
1128 H2COO+ dioxymethyl cation 2A'Cs
1129 HCOOH Formic acid 1A'Cs
1130 HCOOH Formic acid   
1131 H2O3 Hydrogen trioxide 1AC2
1132 HSSSH trisulfane 1AC2
1133 HSSSH trisulfane 1A'Cs
1134 NaOCH3 Sodium methoxide 1A1C3v
1135 CH2BOH hydroxy(methylene)borane 1A'Cs
1136 BH3CO Borane carbonyl 1A1C3v
1137 CH3BO Borane, methyloxo- 1A1C3v
1138 CH2CHO Vinyloxy radical 2A"Cs
1139 CH2COH+ ketene, protonated   
1140 CH3CO Acetyl radical 2A'Cs
1141 CH3CO+ acetyl cation 1A1C3v
1142 CH2NOH formaldoxime 1A'Cs
1143 CH3NO nitrosomethane 1A'Cs
1144 CHONH2 formamide 1A'Planar
1145 CHONH2 formamide 1ANon-Planar
1146 CNOH3 1,2-oxaziridine 1AC1
1147 HOCHNH hydroxymethylimine 1A'CS H all up
1148 HOCHNH hydroxymethylimine 1A'CS OH down
1149 HOCHNH hydroxymethylimine 1A'CS CH up
1150 CHSNH2 thioformamide   
1151 NHCHSH Methanimidothioic acid   
1152 CH2OOH CH2OOH radical 2AC1
1153 CH3OO methylperoxy radical 2A"Cs
1154 CH3OO- methylperoxy anion 1A'Cs
1155 CH3OO+ methylperoxy cation 1A'Cs
1156 C2H4O Ethylene oxide 1A1C2v
1157 C2H4O+ ethylene oxide cation   
1158 CH2CHOH ethenol 1A'Cs
1159 CH3CHO Acetaldehyde 1A'Cs
1160 CH3CHO+ acetaldehyde cation   
1161 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1162 C2H4S Thiirane 1A1C2v
1163 CH2CHSH Ethenethiol   
1164 CH3CHS Thioacetaldehyde 1A'C1
1165 H2CONH2+ protonated formamide 1A'Cs
1166 NH2CHOH+ Formamide, O-protonated   
1167 CH2(OH)2 methanediol 1AC2
1168 CH3OOH Methyl peroxide 1AC1
1169 CH3SSH Hydrogen methyl disulfide   
1170 HSCH2SH Methanedithiol   
1171 C2H4OH+ ethylene oxide, protonated 1A'Cs
1172 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1173 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1174 CH3CH2O Ethoxy radical 2A'Cs
1175 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1176 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1177 CH3OCH2 methoxymethyl radical 2AC1
1178 NH2CH2OH aminomethanol   
1179 CH3CH2OH Ethanol 1A'Cs
1180 CH3OCH3 Dimethyl ether 1A1C2v
1181 CH3CH2SH ethanethiol 1A'Cs
1182 CH3CH2SH ethanethiol 1AC1
1183 CH3SCH3 Dimethyl sulfide 1A1C2v
1184 CH3SCH3+ dimethyl sulfide cation   
1185 CH3SeCH3 dimethylselenide 1A1C2v
1186 CH3OHH2O methanol water dimer 1A'C1
1187 CuF2 Copper difluoride 2ΠgD∞h
1188 CuF2 Copper difluoride   
1189 ZnF2 Zinc difluoride 1A1C2v
1190 CNF iso cyanogen fluoride 1ΣC∞v
1191 FCN Cyanogen fluoride 1ΣC∞v
1192 ClCN chlorocyanogen 1ΣC∞v
1193 BrCN Cyanogen bromide 1ΣC∞v
1194 ICN Cyanogen iodide 1ΣC∞v
1195 FBO Boron monofluoride monoxide   
1196 BeF2 Beryllium fluoride 1ΣgD∞h
1197 MgF2 Magnesium fluoride 1ΣgD∞h
1198 BeCl2 Beryllium chloride 1ΣgD∞h
1199 MgCl2 Magnesium dichloride 1ΣgC2v
1200 CaCl2 Calcium Chloride 1ΣgD∞h
1201 BeBr2 Beryllium bromide   
1202 CaBr2 Calcium dibromide   
1203 CaF2 Calcium difluoride 1ΣgC2v
1204 FCO Carbonyl fluoride 2A'Cs
1205 FCO+ Carbonyl fluoride cation 1ΣC∞v
1206 ClCO carbonyl monochloride 2A'Cs
1207 BF2 Boron difluoride radical 2A1C2v
1208 FNO Nitrosyl fluoride 1A'Cs
1209 ClNO Nitrosyl chloride 1A'Cs
1210 FNS Thionitrosyl fluoride 1A'Cs
1211 FSN Thiazyl fluoride 1A'Cs
1212 OPCl Phosphorus oxychloride   
1213 BrNO Nitrosyl bromide 1A'Cs
1214 INO Nitrosyl iodide 1A'Cs
1215 CF2 Difluoromethylene 1A1D∞h
1216 CF2 Difluoromethylene 3B1C2v
1217 CF2- Difluoromethylene anion 2B1C2v
1218 CF2+ Difluoromethylene cation 2A1C2v
1219 CFCl chlorofluoromethylene 1A'Cs
1220 SiF2 Silicon difluoride 1A1C2v
1221 SiF2 Silicon difluoride 3B1C2v
1222 SiF2+ Silicon difluoride cation 2A1C2v
1223 CCl2 dichloromethylene 1A1C2v
1224 CCl2- dichloromethylene anion 2B1C2v
1225 CCl2+ dichloromethylene cation 2A1C2v
1226 SiCl2 Dichlorosilylene 1A1C2v
1227 GeF2 Germanium difluoride 1A1C2v
1228 GeCl2 Germanium dichloride 1A1C2v
1229 CBr2 dibromomethylene 1A1C2v
1230 CBr2 dibromomethylene 3B1C2v
1231 FOO Dioxygen monofluoride radical 2A"Cs
1232 FOO+ Fluorine dioxide cation   
1233 ClOO chloroperoxy radical 2A"Cs
1234 OClO Chlorine dioxide 2B1D∞h
1235 OClO- Chlorine dioxide anion 1A'Cs
1236 OClO+ Chlorine dioxide cation 1A1C2v
1237 ClSO Sulfur chloride oxide 2A"Cs
1238 ClS2 Sulfur chloride 2A"Cs
1239 BrOO Bromine dioxide   
1240 OBrO Bromine dioxide radical 2B1C2v
1241 NF2 Difluoroamino radical 2B1C2v
1242 NF2+ Difluoroamino cation 1A1C2v
1243 PF2 Phosphorus difluoride   
1244 PF2+ Phosphorus difluoride cation   
1245 FClO chlorosyl fluoride 1A'Cs
1246 F2O Difluorine monoxide 1A1C2v
1247 ClOF Chlorine hypofluorite 1A'Cs
1248 SF2 sulfur difluoride 1A1C2v
1249 SF2- sulfur difluoride anion 2A'Cs
1250 SF2- sulfur difluoride anion 2ΠD∞h
1251 SF2+ sulfur difluoride cation 2B1C2v
1252 Cl2O Dichlorine monoxide 1A1C2v
1253 SCl2 Sulfur dichloride 1A1C2v
1254 SeF2 Selenium difluoride   
1255 BrOCl Bromine hypochlorite 1A'Cs
1256 SeCl2 Selenium Dichloride   
1257 SBr2 Sulfur dibromide   
1258 SeBr2 Selenium dibromide   
1259 BrOBr Bromine oxide 1A1C2v
1260 F3- trifluoride anion 1ΣgD∞h
1261 Cl3- trichloride anion 1ΣgD∞h
1262 Br3- tribromide anion   
1263 I3- triiodide   
1264 SFCl Sulfur chloride fluoride   
1265 HCCF Fluoroacetylene 1ΣC∞v
1266 HCCF+ fluoroacetylene cation 2ΠC∞v
1267 HCCCl Chloroacetylene 1ΣC∞v
1268 HCCBr bromoacetylene 1ΣC∞v
1269 HFCO formyl fluoride 1A'Cs
1270 HFCO+ formyl fluoride cation 2A'Cs
1271 COHCl Formyl chloride 1A'Cs
1272 COHBr Formyl bromide 1A'Cs
1273 BHF2 Difluoroborane 1A1C2v
1274 BHCl2 Borane, dichloro- 1A1C2v
1275 CHCl2 dichloromethyl radical 2B1C2v
1276 CHCl2 dichloromethyl radical 2A'Cs
1277 CHF2 difluoromethyl radical 2ACs
1278 CHF2+ difluoromethyl cation   
1279 CHFCl Chlorofluoromethyl radical   
1280 CHFCl+ Chlorofluoromethyl cation   
1281 CHCl2+ dichloromethyl cation   
1282 CHBr2 dibromomethyl radical   
1283 HOClO Chlorous acid 1AC1
1284 NHF2 difluoramine   
1285 NHCl2 dichloroamine   
1286 CH2F2 Methane, difluoro- 1A1C2v
1287 CH2FCl fluorochloromethane 1A'Cs
1288 SiH2F2 difluorosilane   
1289 CH2Cl2 Methylene chloride 1A1C2v
1290 CH2BrF Methane, bromofluoro- 1A'Cs
1291 CH2BrCl Methane, bromochloro- 1A'Cs
1292 CH2FI fluoroiodomethane   
1293 CH2Br2 dibromomethane 1A1C2v
1294 CH2ClI chloroiodomethane   
1295 CH2BrI bromoiodomethane   
1296 CH2I2 Diiodomethane   
1297 SiH2Cl2 dichlorosilane 1A1C2v
1298 CH3MgBr Methyl Magnesium Bromide   
1299 CH2CHF Ethene, fluoro- 1A'Cs
1300 C2H3Cl Ethene, chloro- 1A'Cs
1301 C2H3Br vinyl bromide 1A'Cs
1302 C2H3I Vinyl iodide   
1303 CH2FOH fluoromethanol   
1304 CH3OCl methyl hypochlorite 1A'Cs
1305 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1306 CHClCH3 1-chloroethyl radical 2AC1
1307 C2H5F fluoroethane 1A'Cs
1308 CH3CH2Cl Ethyl chloride 1A'Cs
1309 C2H5Br Ethyl bromide 1A'Cs
1310 C2H5I Ethyl iodide   
1311 KrF2 Krypton difluoride 1ΣGD∞h
1312 XeF2 Xenon difluoride   
1313 B4H10 Tetraborane(10) 1A1C2v
1314 C4 Carbon tetramer 3ΣgD∞h
1315 C4 Carbon tetramer   
1316 C4+ Carbon tetramer cation 2ΠgD∞h
1317 C4H2 Diacetylene 1ΣgD∞h
1318 C4H2+ diacetlyene cation 2ΠgD∞h
1319 C2H3CCH 1-Buten-3-yne 1A'C1
1320 C4H4 Tetrahedrane   
1321 H2CCCCH2 Butatriene 1AgD2h
1322 C4H6 1-Methylcyclopropene 1AC1
1323 C4H6 Cyclobutene 1A1C2v
1324 C4H6 Methylenecyclopropane 1A1C2v
1325 CH2CCHCH3 1,2-Butadiene 1A'C1
1326 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1327 CH2CHCHCH2 1,3-Butadiene 1AC2
1328 CH3CCCH3 2-Butyne 1A1'D3h
1329 CHCCH2CH3 1-Butyne 1A'Cs
1330 CH3CHCHCH2 methylallyl radical 2A"Cs
1331 C4H8 methylcyclopropane 1A'Cs
1332 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1333 CH2CHCH2CH3 1-Butene 1AC1
1334 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1335 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1336 Al(CH3)3 trimethyl aluminum 1A'C3h
1337 C(CH3)3 Tert-butyl radical 2A"C3v
1338 CH2CH(CH3)2 Isobutyl radical 2A'C1
1339 CH3CHCH2CH3 2-Butyl radical 1AC1
1340 CH3CH(CH3)CH3 Isobutane 1A1C3v
1341 CH3CH2CH2CH3 Butane 1AgAnti
1342 CH3CH2CH2CH3 Butane 1AGauche
1343 Li3N trilithium nitride 1A'D3h
1344 Li3N trilithium nitride 1A1C3v
1345 C2N2 Cyanogen 1ΣgD∞h
1346 C2N2+ Cyanogen cation 2ΠgD∞h
1347 P4 Phosphorus tetramer 1A1Td
1348 As4 Arsenic tetramer 1A1Td
1349 HCCCN Cyanoacetylene 1ΣC∞v
1350 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1351 H2CNCN cyanamide, methylene   
1352 HNCCNH Ethenediimine   
1353 C3H3N acrylonitrile 1A'Cs
1354 C3H3N+ acrylonitrile cation 2A"Cs
1355 CH3N3 methyl azide 1A'Cs
1356 NH2CCNH2 Diaminoacetylene 1AC2
1357 NH2CCNH2 Diaminoacetylene 1A1D2d
1358 NH2CH2CN Aminoacetonitrile 1A'Cs
1359 CH3NHN2+ methyl azide, protonated 1AC1
1360 C2H5CN ethyl cyanide 1A'Cs
1361 CH5N3 Guanidine 1AC1
1362 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1363 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1364 H2NCHCHNH2 diaminoethylene   
1365 CH6N3+ guanidinium 1A1'D3h
1366 CH6N3+ guanidinium 1A1D3
1367 C3H7N Cyclopropylamine 1A'C1
1368 CH7N3 triaminomethane   
1369 C4H8 cyclobutane 1A1D2d
1370 C2H8N2 Ethylenediamine 1AgC2h
1371 CH3NHNHCH3 dimethyl hydrazine 1AC2
1372 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1373 N(CH3)3 Trimethylamine 1A1C3v
1374 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1375 P(CH3)3 trimethylphosphine 1A1C3v
1376 N(SiH3)3 trisilylamine   
1377 (CH3)3NH+ protonated trimethyl amine   
1378 C3H7NH3+ n-propylamine, protonated 1A'Cs
1379 Na2O2 disodium dioxide   
1380 K2O2 dipotassium dioxide   
1381 C3O Tricarbon monoxide 1ΣC∞v
1382 B2O2 Diboron dioxide 1ΣgD∞h
1383 ONNO NO dimer 1Agtrans C2H
1384 ONNO NO dimer 1A1cis C2V
1385 S2N2 Disulfur dinitride 1AGD2h
1386 CO3-- carbonate 1A1'D3h
1387 CS3-- Carbonotrithioate   
1388 NO3 Nitrogen trioxide 2B2one long, two short
1389 NO3- nitrate anion 1A1'D3h
1390 NO3+ nitrogen trioxide cation 1A1C2v
1391 NO3+ nitrogen trioxide cation 1A1'D3h
1392 SO3 Sulfur trioxide 1A1'D3h
1393 SO3- Sulfur trioxide anion 2A1pyramidal
1394 SO3- Sulfur trioxide anion 2A2"planar
1395 SO3-- Sulfate dianion   
1396 SO3+ Sulfur trioxide cation 2A2'D3h
1397 SeO3 selenium trioxide 1A1'D3h
1398 S4 Sulfur tetramer   
1399 S4 Sulfur tetramer   
1400 S4 Sulfur tetramer   
1401 TeO3 Tellurium trioxide   
1402 HCO3- bicarbonate anion   
1403 HNO3 Nitric acid 1A'Cs
1404 HSO3 Hydroxysulfonyl radical 2AC1
1405 NH2NO2 nitramide 1A'Cs
1406 C3H2O Propadienal   
1407 C3H2O Propadienal   
1408 C2H2O2 Ethanedial 1AgC2h
1409 H2CO3 Carbonic acid 1A1C2v
1410 H2NO3+ Nitric Acid, Protonated 1A1C2v
1411 H2SO3 Sulfurous acid 1A'Cs
1412 C2H3NO Nitrosoethylene   
1413 CH3NCO methylisocyante   
1414 HOCH2CN cyanomethanol   
1415 CH3COO- acetate anion 1A'eclipsed
1416 CH3NO2 Methane, nitro- 1A'Cs
1417 CH3ONO Methyl nitrite 1A'C1
1418 NH2COOH Carbamic acid 1A'Cs
1419 NH2COOH Carbamic acid 1AC1
1420 H3BO3 Boric acid 1A'C3h
1421 H3AlO3 Aluminum hydroxide   
1422 H3CO3+ carbonic acid, protonated 1A'C3h
1423 C3H4O allenol 1A'Cs
1424 C3H4O Cyclopropanone 1A1C2v
1425 CH2CHCHO Acrolein 1A'Cs
1426 CH2CHCHO Acrolein   
1427 NH2CONH2 Urea 1AC2
1428 NH2CONH2 Urea 1A'Cs
1429 NH2CONH2 Urea 1A1C2v
1430 NH2CSNH2 Thiourea 1AC2
1431 C2H4O2 1,3-dioxetane 1AgD2h
1432 CH3COOH Acetic acid 1A'Cs
1433 CH3OCHO methyl formate 1A'Cs
1434 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1435 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1436 NH3COOH+ protonated Carbamic acid 1A'Cs
1437 CH3COCH2 Acetonyl radical 2A"Cs
1438 CH2C(OH)NH2 1-amino vinyl alchohol   
1439 CH3C(OH)=NH Ethaninidic acid   
1440 CH3CHNOH Acetaldoxime 1A'CS trans
1441 CH3CHNOH Acetaldoxime 1A'CS cis
1442 CH3CONH2 Acetamide 1A'C1
1443 HCONHCH3 N-methylformamide 1A'CS cis
1444 HCONHCH3 N-methylformamide 1A'CS trans
1445 CH3CSNH2 Ethanethioamide   
1446 CH5N2O+ urea, N-protonated 1A'Cs
1447 H2NCOHNH2+ urea, protonated 1A'Cs
1448 C2H5OO ethylperoxy radical 2A'Cs
1449 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1450 C3H5OH Cyclopropanol 1AC1
1451 C3H6O 2-Propen-1-ol 1AC1
1452 C3H6O Acetone enol 1A'Cs
1453 C3H6O Oxetane 1A1C2v
1454 C3H6O Oxetane 1A'Cs
1455 C3H6O Propylene oxide 1AC1
1456 CH3CH2CHO Propanal 1A'Cs
1457 CH3COCH3 Acetone 1A1C2v
1458 CH3COCH3- acetone anion 2A'Cs
1459 C3H6S Thietane 1A'Cs
1460 C3H6S Thiirane, methyl- 1AC1
1461 CH3CSCH3 Thioacetone 1A1C2v
1462 C2H6O2 1,2-Ethanediol 1AgC2h
1463 CH3OOCH3 dimethylperoxide 1AgC2h
1464 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1465 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1466 CH3SSCH3 Disulfide, dimethyl 1AC2
1467 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1468 C3H7OH 1-Propanol 1A'Cs
1469 C3H7OH 1-Propanol   
1470 CH3CHOHCH3 Isopropyl alcohol 1AC1
1471 CH3OC2H5 Ethane, methoxy- 1A'Cs
1472 C3H7SH 1-Propanethiol 1A'Cs
1473 CH3CHSHCH3 2-Propanethiol 1A'Cs
1474 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1475 Li2F2 Lithium fluoride dimer   
1476 Na2Cl2 Disodium dichloride 1AgC2h
1477 C2F2 difluoroacetylene 1ΣgD∞h
1478 C2Cl2 dichloroacetylene 1ΣgC2h
1479 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1480 FNO2 Nitryl fluoride 1A1C2v
1481 FONO Nitrosyl hypofluorite 1A'CS cis
1482 ClNO2 Nitryl chloride 1A1C2v
1483 ClONO chlorine nitrite 1A'CS cis
1484 BrONO Bromine nitrite 1A'CS trans
1485 N2F2 (Z)-Difluorodiazene 1A1C2v
1486 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1487 CF2O Carbonic difluoride 1A1C2v
1488 CF2O+ Carbonic difluoride cation   
1489 COFCl Carbonic chloride fluoride 1A'Cs
1490 CCl2O Phosgene 1A1C2v
1491 Cl2CS Thiophosgene 1A1C2v
1492 COBr2 Carbonic dibromide 1A1C2v
1493 BF3 Borane, trifluoro- 1A'D3h
1494 BF3- Borane, trifluoro- anion 2A1D3h
1495 BF3- Borane, trifluoro- anion 2A1C3v
1496 BF3+ boron trifluoride cation 2A2'D3h
1497 BF3+ boron trifluoride cation 2B2C2v
1498 BF3+ boron trifluoride cation   
1499 AlF3 Aluminum trifluoride 1A1'D3h
1500 BClF2 Chlorodifluoroborane   
1501 AlF2Cl Aluminum chloride difluoride 1A1C2v
1502 ScF3 Scandium trifluoride 1A1'D3h
1503 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1504 BCl3 Borane, trichloro- 1A1'D3h
1505 BCl3+ Boron Trichloride cation   
1506 GaF3 Gallium trifluoride 1A1'D3h
1507 AlCl3 Aluminum trichloride 1A1'D3h
1508 GaCl3 Gallium trichloride 1A1'D3h
1509 BBr3 Boron tribromide 1A1'D3h
1510 ClO3- chlorate anion 1A1C3v
1511 CF3 Trifluoromethyl radical 2A1C3v
1512 CF3- Trifluoromethyl anion 1A1C3v
1513 CF3+ Trifluoromethyl cation 1A1'D3h
1514 CF2Cl difluorochloromethyl radical   
1515 SiF3 Silicon trifluoride radical 2A1C3v
1516 SiF3+ Silicon trifluoride cation 1A1'D3h
1517 CFCl2 dichlorofluoromethyl radical   
1518 CCl3 Trichloromethyl radical 2A1C3
1519 CCl3- Trichloromethyl anion 1A1C3v
1520 CCl3+ Trichloromethyl cation 1A1'D3h
1521 SiCl3 trichlorosilyl radical 2A1C3v
1522 SiCl3+ trichlorosilyl cation 1A1'D3h
1523 CBr3 tribromomethyl radical   
1524 FOOF Perfluoroperoxide 1AC2
1525 ClO2F Chloryl fluoride 1A'Cs
1526 F2SO Thionyl Fluoride 1A'Cs
1527 ClOOCl Dichlorine dioxide 1AC2
1528 FSSF Difluorodisulfane 1AC2
1529 S2F2 Thio-thionyl fluoride 1A'Cs
1530 SOCl2 thionyl chloride 1A'Cs
1531 SSCl2 Thiothionyl chloride   
1532 SeOCl2 selenium oxychloride 1A'Cs
1533 NF3 Nitrogen trifluoride 1A1C3v
1534 NF3- Nitrogen trifluoride anion 2A1C3v
1535 NF3- Nitrogen trifluoride anion 2ACs
1536 NF3+ Nitrogen trifluoride cation 2A1C3v
1537 PF3 Phosphorus trifluoride 1A1C3v
1538 NCl3 nitrogen trichloride 1A1C3v
1539 AsF3 Arsenic trifluoride 1A1C3v
1540 PCl3 Phosphorus trichloride 1A1C3v
1541 SbF3 Antimony Trifluoride   
1542 AsCl3 Arsenous trichloride 1A1C3v
1543 SbCl3 Antimony Trichloride   
1544 NBr3 Nitrogen Tribromide 1A1C3v
1545 PBr3 Phosphorus tribromide 1A1C3v
1546 NI3 Nitrogen triiodide   
1547 PI3 Phosphorus triiodide   
1548 ClSSCl Disulfur dichloride 1AC2
1549 SF3 Sulfur trifluoride 2A'Cs
1550 ClF3 Chlorine trifluoride 1A1'D3h
1551 ClF3 Chlorine trifluoride 1A1C2v
1552 BrF3 Bromine trifluoride 1A1C2v
1553 IF3 iodone trifluoride   
1554 HClO3 Chloric Acid 1A'Cs
1555 HClO3 Chloric Acid 1AC1
1556 CHF3 Methane, trifluoro- 1A1C3v
1557 CHF2Cl difluorochloromethane 1A'Cs
1558 SiHF3 trifluorosilane   
1559 CHFCl2 fluorodichloromethane 1A'Cs
1560 CDCl3 trichloromethane-d 1A1C3v
1561 CHCl3 Chloroform 1A1C3v
1562 CHBrF2 Methane, bromodifluoro- 1A'Cs
1563 SiHCl3 Trichlorosilane 1A1C3v
1564 CHFClBr fluorochlorobromomethane 1AC1
1565 CHBrCl2 Methane, bromodichloro- 1A'Cs
1566 CHF2I difluoroiodomethane   
1567 CHBr2F dibromofluoromethane   
1568 CHFClI fluorochloroiodomethane   
1569 CHClBr2 Methane, dibromochloro- 1A'Cs
1570 CHBr3 bromoform 1A1C3v
1571 NF3H+ protonated nitrogen trifluoride 1A1C3v
1572 AsF3H+ Arsenic trifluoride, protonated   
1573 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1574 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1575 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1576 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1577 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1578 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1579 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1580 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1581 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1582 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1583 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1584 CH3COF Acetyl fluoride 1A'NULL
1585 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1586 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1587 CH3COCl Acetyl Chloride 1A'Cs
1588 C2H4F2 1,2-difluoroethane 1AgC2H anti
1589 C2H4F2 1,2-difluoroethane 1AC2 gauche
1590 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1591 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1592 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1593 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1594 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1595 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1596 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1597 CH2BrCH2Cl 1-bromo-2-chloroethane   
1598 CH2BrCH2Cl 1-bromo-2-chloroethane   
1599 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1600 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1601 CH2CHCH2F Allyl Fluoride   
1602 CH2CHCH2F Allyl Fluoride   
1603 CH3CHCHF trans-1-Fluoro-1-propene   
1604 C3H5Cl 1-Propene, 3-chloro- 1AC1
1605 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1606 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1607 CH2FCH2OH 2-fluoroethanol   
1608 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1609 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1610 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1611 CH2FCH2CH3 1-Fluoropropane   
1612 CH3CHFCH3 2-Fluoropropane 1A'Cs
1613 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1614 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1615 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1616 CH3CH2CH2Br n-propyl bromide 1A'Cs
1617 CH3CHBrCH3 i-propyl bromide 1A'Cs
1618 B5H9 pentaborane9   
1619 C5H4 pentatetraene   
1620 C5H5 cyclopentadienyl radical 2B1C2v
1621 C5H5- cylopentadienyl anion 1A1'D5h
1622 C5H6 1,3-Cyclopentadiene 1A1C2v
1623 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1624 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1625 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1626 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1627 C5H6 Cyclopropylacetylene 1A'C1
1628 C5H6 Propellane 1A1D3h
1629 C5H7 cyclopentenyl radical 2A2C2v
1630 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1631 C5H8 1,2-Pentadiene 1A'C1
1632 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1633 C5H8 1,3-Pentadiene, (E)- 1A'C1
1634 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1635 C5H8 1,4-Pentadiene 1AC2
1636 C5H8 1-pentyne 1A'Cs
1637 C5H8 2,3-Pentadiene 1AC1
1638 C5H8 Bicyclo[1.1.1]pentane   
1639 C5H8 Cyclobutane, methylene- 1A'Cs
1640 C5H8 Cyclopentene 1A'Cs
1641 C5H8 Ethenylcyclopropane 1A'Cs
1642 C5H10 1-Butene, 2-methyl- 1AC1
1643 C5H10 2-Butene, 2-methyl- 1A'Cs
1644 C5H10 2-Pentene, (E)- 1A'Cs
1645 C5H10 2-Pentene, (Z)- 1AC1
1646 C5H10 Cyclopentane 1AC1
1647 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1648 CH2CHCH2CH2CH3 1-pentene 1AC1
1649 C5H11 2-Methylbut-2-yl radical 1AC1
1650 C5H12 Butane, 2-methyl- 1AC1
1651 C5H12 Pentane 1A1C2v
1652 C5H12 Propane, 2,2-dimethyl- 1A1Td
1653 Si(CH3)4 tetramethylsilane 1A1Td
1654 N2O3 Dinitrogen trioxide 1A'Cs
1655 C3H2N2 Malononitrile 1A1Cs
1656 CH2N4 1H-Tetrazole 1A'Cs
1657 C3H3N2 imidazolyl radical 2B1C2v
1658 C3H3N2- imidizolyl anion 1A1C2v
1659 C4H4N pyrrolide radical 2A2C2v
1660 C4H4N- pyrrolide anion 1A1C2v
1661 C3H4N2 1H-Imidazole 1A'Cs
1662 C3H4N2 1H-Pyrazole 1A'Cs
1663 C3H4N2 2H-Imidazole 1A1C2v
1664 C3H4N2 4H-Imidazole 1A'Cs
1665 C4H5N (E)-2-Butenenitrile 1A'Cs
1666 C4H5N (Z)-2-Butenenitrile 1A'Cs
1667 C4H5N Cyclopropanecarbonitrile 1A'Cs
1668 C4H5N Pyrrole 1A1C2v
1669 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1670 C4H6N+ pyrrole, beta-protonated 1A'Cs
1671 C4H6N+ pyrrole, protonated 1A1C2v
1672 C3H6N2 3-Aminopropionitrile 1A'Cs
1673 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1674 CH3CH2CH2CN Butanenitrile 1A'Cs
1675 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1676 C5H8 Spiropentane 1A1D2d
1677 C4H9N Cyclobutylamine 1A'Cs
1678 C4H9N Pyrrolidine 1A'Cs
1679 C3H10N2 1,2-Diaminopropane 1AC1
1680 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1681 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1682 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1683 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1684 NH(C2H5)2 diethylamine 1A'Cs
1685 NC4H12+ tetramethyl ammonium cation 1A1Td
1686 C3O2 Carbon suboxide 1ΣGD∞h
1687 C3O2+ Carbon suboxide cation 2ΠUD∞h
1688 B2O3 diboron trioxide   
1689 B2O3 diboron trioxide   
1690 MgCO3 Magnesium Carbonate 1A1C2v
1691 BeCO3 Beryllium Carbonate 1A1C2v
1692 CaCO3 Calcium Carbonate 1A1C2v
1693 ONONO Nitrosyl nitrite 1A1C2v
1694 PO4--- phosphate 1A1Td
1695 SO4-- sulfate 1A1Td
1696 HOONO2 peroxy nitric acid 1AC1
1697 HSO4- bisulfate anion 1A'Cs
1698 C3H2O2 Propiolic acid 1A'Cs
1699 CHOCOOH oxo acetic acid 1A'Cs
1700 CHOOCHO diformyl ether   
1701 H2SO4 Sulfuric acid 1AC1
1702 H2SeO4 Selenic acid 1AC2
1703 C3H3NO Isoxazole 1A'Cs
1704 C3H3NO Oxazole 1A'Cs
1705 C3H3NS Thiazole   
1706 CH3NO3 Methyl nitrate 1A'Cs
1707 H3PO4 Phosphoric Acid 1AC3
1708 C4H4O Furan 1A1C2
1709 CH3COCCH 3-butyn-2-one 1A'Cs
1710 C4H4S Thiophene 1A1C2v
1711 C4H4Se selenophene   
1712 C3H4O2 β–Propiolactone 1A'Cs
1713 C3H4O2 2-Propenoic acid 1A'Cs
1714 C3H4O2 Methyl glyoxal 1A'Cs
1715 C3H4O2 propanedial 1AC1
1716 C3H4O2 propenalol 1A'Cs
1717 HOCHCCHOH allenediol 1AC2
1718 C2H4O3 1,2,3-trioxolane 1A'Cs
1719 C2H4O3 trioxolane124 1AC2
1720 HOCH2COOH Hydroxyacetic acid 1ACs
1721 CH2CHCONH2 Acrylamide 1ACs
1722 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1723 CH3OCH2CN Methoxyacetonitrile 1AC1
1724 CH5N3S Hydrazinecarbothioamide 1AC1
1725 H2NCH2COOH Glycine 1A'Cs
1726 CH3SO2NH2 methanesulfonamide 1A'Cs
1727 C4H6O cis-2-butenal 1ACs
1728 C4H6O Cyclobutanone 1A1C2v
1729 C4H6O Furan, 2,3-dihydro- 1AC1
1730 C4H6O Furan, 2,5-dihydro- 1A1Cs
1731 CH2CHOCHCH2 Vinyl ether 1A1C2v
1732 CH2CHOCHCH2 Vinyl ether 1AC1
1733 CHOCHCHCH3 2-Butenal 1A'Cs
1734 C4H6S Thiophene, 2,3-dihydro- 1AC1
1735 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1736 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1737 CH2CHSCHCH2 Divinyl sulfide   
1738 C2H6N2O Urea, methyl- 1AC1
1739 C3H6O2 1,3-Dioxolane 1AC1
1740 CH3CH2COOH Propanoic Acid 1A'Cs
1741 CH3COOCH3 methyl acetate 1A'Cs
1742 HCOOC2H5 Ethyl formate 1A'Cs
1743 C2H6O2S Dimethyl sulfone 1A1C2v
1744 CH3SSSCH3 dimethyl trisulfide 1AC2
1745 C3H7NO dimethylformamide 1A'Cs
1746 C3H7NO dimethylformamide 1AC1
1747 C3H7NO Propanamide 1A'C1
1748 C2H3OC2H5 Ethene, ethoxy- 1AC1
1749 C4H8O Cyclobutanol 1A'C1
1750 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1751 CH3COCH2CH3 2-Butanone 1AC1
1752 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1753 CHOCH2CH2CH3 Butanal 1A'Cs
1754 C4H8S Thiophene, tetrahydro- 1AC1
1755 C3H8O2 1,3-Propanediol 1A1C1
1756 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1757 C3H8O2 Methane, dimethoxy- 1A1C2v
1758 C3H8O2 Propylene glycol 1AC1
1759 C3H8S2 1,3-Propanedithiol 1A1C1
1760 C4H10O 1-Butanol 1A'Cs
1761 C4H10O 1-Propanol, 2-methyl- 1AC1
1762 C4H10O 2-Butanol, (.+/-.)- 1AC1
1763 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1764 C4H10O Ethoxy ethane 1A1C2v
1765 C4H10O Methyl propyl ether 1AC1
1766 C4H10O Propane, 2-methoxy- 1A'Cs
1767 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1768 C2H5SC2H5 Diethyl sulfide 1A1C2v
1769 C4H9SH 1-Butanethiol   
1770 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1771 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1772 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1773 FNO3 Fluorine nitrate 1A'Cs
1774 ClONO2 Chlorine nitrate 1A'Cs
1775 BrONO2 Bromine nitrate 1A'Cs
1776 TiCl4 Titanium tetrachloride 1A1Td
1777 ClO4- perchlorate anion 1A1Td
1778 BF4- tetrafluoroboron anion 1A1Td
1779 ClFO3 Perchloryl fluoride 1A1Cs
1780 SO2F2 Sulfuryl fluoride 1A1C2v
1781 SO2Cl2 Sulfuryl chloride 1A1C2v
1782 F3NO Nitrogen trifluoride oxide 1A1C3v
1783 F3PO Phosphoryl fluoride 1A1C3v
1784 Cl3PO Phosphoryl chloride 1A1C3v
1785 CF4 Carbon tetrafluoride 1A1Td
1786 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1787 SiF4 Silicon tetrafluoride 1A1Td
1788 CF2Cl2 difluorodichloromethane 1A1C2v
1789 TiF4 Titanium tetrafluoride 1A1Td
1790 CFCl3 Trichloromonofluoromethane 1A1C3v
1791 CF3Br Bromotrifluoromethane 1A1C3v
1792 GeF4 Germanium tetrafluoride 1A1Td
1793 CCl4 Carbon tetrachloride 1A1Td
1794 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1795 SiCl4 Silane, tetrachloro- 1A1Td
1796 CBrCl2F bromodichlorofluoromethane   
1797 CBrCl3 Methane, bromotrichloro- 1A1C3v
1798 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1799 GeCl4 Germanium Tetrachloride 1A1Td
1800 CBr2ClF dibromochlorofluoromethane   
1801 CBr2Cl2 dibromodichloromethane 1A1C2v
1802 CCl3I trichloroiodomethane   
1803 CFBr3 fluorotribromomethane 1A1C3v
1804 CFClBrI fluorochlorobromoiodomethane   
1805 CBr3Cl tribromochloromethane 1A1C3v
1806 CF2I2 difluorodiiodomethane   
1807 CBr4 Carbon tetrabromide 1A1Td
1808 CCl2I2 dichlorodiiodomethane   
1809 SiBr4 Silicon tetrabromide 1A1Td
1810 GeBr4 Germanium tetrabromide   
1811 CI4 tetraiodomethane   
1812 SiI4 silicon tetraiodide   
1813 ClOF3 Chlorine trifluoride oxide 1A'Cs
1814 SF4 Sulfur tetrafluoride 1A1C2v
1815 SeF4 Selenium tetrafluoride   
1816 SCl4 Sulfur tetrachloride   
1817 C2HF3 Trifluoroethylene 1A'Cs
1818 C2HF3+ Trifluoroethylene cation 2A"Cs
1819 CHClCCl2 Trichloroethylene 1A'Cs
1820 HClO4 perchloric acid 1ACs
1821 HSO3F Fluorosulfonic acid 1AC1
1822 CF3OH trifluoromethanol 1A'Cs
1823 CH2ClCCCl 1,3-dichloropropyne   
1824 CHCl2CCH 3,3-dichloropropyne   
1825 CHCl2CHO dichloroacetaldehyde 1AC1
1826 CHCl2CHO dichloroacetaldehyde   
1827 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1828 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1829 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1830 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1831 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1832 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1833 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1834 SiCl3CH3 methyltrichlorosilane 1A1C3v
1835 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1836 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1837 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1838 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1839 CH2FCH2CH2F 1,3-difluoropropane   
1840 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1841 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1842 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1843 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1844 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1845 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1846 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1847 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1848 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1849 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1850 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1851 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1852 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1853 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1854 XeF4 Xenon tetrafluoride   
1855 C2H2N2O Furazan   
1856 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1857 NH3BF3 Amminetrifluoroboron 1A1C3v
1858 C6H2 hexatriyne 1ΣgD∞h
1859 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1860 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1861 C6H4 Benzyne 1A1C2v
1862 C6H5 phenyl 2A1C2v
1863 C6H5- phenyl anion 1A1C2v
1864 C6H6 Prismane   
1865 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1866 C6H6 2,4-Hexadiyne 1A1'D3h
1867 C6H6 Benzene 1A1gD6h
1868 C6H6 Benzvalene 1A1C2v
1869 C6H6 Dewar Benzene   
1870 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1871 C6H6 Trimethylenecycopropane 1A'D3h
1872 C6H7+ benzene, protonated 1A1C2v
1873 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1874 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1875 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1876 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1877 C6H8 1,4-Cyclohexadiene 1AgC2v
1878 C6H8 3-Methylenecyclopentene 1AC1
1879 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1880 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1881 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1882 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1883 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1884 C6H10 1,4-Hexadiene, (E)- 1AC1
1885 C6H10 1,4-Hexadiene, (Z)- 1AC1
1886 C6H10 1,5-Hexadiene 1AgC2
1887 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1888 C6H10 1-Hexyne 1A'Cs
1889 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1890 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1891 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1892 C6H10 2-Hexyne 1A'C1
1893 C6H10 3-Hexyne 1A1C2v
1894 C6H10 cyclohexene 1AC2
1895 C6H10 Cyclopentene, 1-methyl- 1AC1
1896 C6H10 Cyclopentene, 3-methyl- 1AC1
1897 C6H10 Cyclopentene, 4-methyl- 1AC1
1898 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1899 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1900 C6H12 (E)-2-Hexene 1AC1
1901 C6H12 (E)-3-methylpent-2-ene 1AC1
1902 C6H12 (E)-hex-3-ene 1AGCi
1903 C6H12 (Z)-3-methylpent-2-ene 1AC1
1904 C6H12 (Z)-hex-2-ene 1AC1
1905 C6H12 (Z)-hex-3-ene 1AC2
1906 C6H12 2,3-dimethylbut-1-ene 1A'C2
1907 C6H12 3-methylenepentane 1AC1
1908 C6H12 Cyclohexane 1A1gChair
1909 C6H12 Cyclohexane 1Atwist boat
1910 C6H12 Cyclopentane, methyl- 1AC1
1911 C6H12 Ethylcyclobutane 1AC1
1912 C6H12 hex-1-ene 1A'Cs
1913 C6H14 Butane, 2,2-dimethyl- 1A'C1
1914 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1915 C6H14 Hexane 1AgC2h
1916 C6H14 Pentane, 2-methyl- 1AC1
1917 C6H14 Pentane, 3-methyl- 1A'Cs
1918 C4N2 2-Butynedinitrile 1ΣgD∞h
1919 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1920 C4H2N2 Fumaronitrile 1AgC2h
1921 C2H2N4 sym-tetrazine 1AgD2h
1922 C3H3N3 1,3,5-Triazine 1A1'D3h
1923 CH3N5 5-Aminotetrazole 1AC1
1924 C4H4N2 1,3-Diazine 1A1C2v
1925 C4H4N2 Pyrazine 1AgD2h
1926 C4H4N2 Pyridazine 1A1C2v
1927 C4H4N2 Succinonitrile 1AgC2h
1928 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1929 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1930 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1931 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1932 C5H5N Pyridine 1A1C2v
1933 B3N3H6 borazine 1A1'D3h
1934 C6H6 Fulvene 1A1C2v
1935 C5H6N+ Pyridinium 1A1C2v
1936 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1937 C5H7N (E)-2-Pentenenitrile 1A'Cs
1938 C5H7N (E)-3-Pentenenitrile 1AC1
1939 C5H7N (Z)-2-Pentenenitrile 1AC1
1940 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1941 C5H7N Cyclobutanecarbonitrile 1A'Cs
1942 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1943 C5H9N Butanenitrile, 2-methyl- 1AC1
1944 C5H9N Pentanenitrile 1A'Cs
1945 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1946 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1947 C5H11N Cyclopentanamine 1A'Cs
1948 C5H11N Piperidine 1A'NH equatorial
1949 C5H11N Piperidine 1A'NH axial
1950 C4H12N2 1,2-Butanediamine 1AC1
1951 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1952 Na2CO3 Sodium Carbonate 1A1C2v
1953 C2O4-- oxalate anion 1A1D2d
1954 MgSO4 Magnesium Sulfate 1A1C2v
1955 N2O4 Dinitrogen tetroxide 1AgD2d
1956 C3H2O3 vinylene carbonate   
1957 C2H2O4 Oxalic Acid 1AgC2h
1958 C2H3NO3 Oxamic acid 1A'H out
1959 C2H3NO3 Oxamic acid 1A'H in
1960 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1961 C2H4N2O2 Oxalamide 1AgC2h
1962 C2H4N2S2 Ethanedithioamide 1AGC2h
1963 C2H4CO3 Ethylene carbonate 1A1C2v
1964 C2H4CO3 Ethylene carbonate 1AC2
1965 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1966 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1967 C2H4O4 Formic acid dimer 1AGC2h
1968 C4H5NO 3-Methylisoxazole 1AC1
1969 C4H5NO Isoxazole, 5-methyl- 1AC1
1970 C4H5NS 4-Methylthiazole 1AC1
1971 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1972 C5H6O 2H-Pyran   
1973 C5H6O 2-methylfuran 1A'Cs
1974 C5H6O 3-Methylfuran 1A'Cs
1975 C5H6O Pentadienal   
1976 C5H6S Thiophene, 2-methyl- 1A'Cs
1977 C5H6S Thiophene, 3-methyl- 1A'Cs
1978 C4H6O2 γ–Butyrolactone 1AC1
1979 C4H6O2 2,3-Butanedione 1AgC2h
1980 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1981 C4H6O2 Crotonic Acid 1A'Cs
1982 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1983 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1984 C4H6OS Vinyl sulfoxide 1A'Cs
1985 CH6N4S Carbonothioic dihydrazide 1AC2
1986 C2H6N2O2 (E)-Azodioxymethane 1AGCi
1987 C2H6N2O2 Dimethylnitroamine 1AC1
1988 C3H6O3 1,3,5-Trioxane 1A1C1
1989 C3H6S3 1,3,5-Trithiane 1A1C3v
1990 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1991 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1992 C4H7NO 2-Pyrrolidinone 1AC1
1993 C4H7NO Ethoxyacetonitrile 1A'Cs
1994 C4H7NO Methacrylamide 1AC1
1995 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1996 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1997 C3H7ONO Propyl nitrite 1A'Cs
1998 C3H7ONO Propyl nitrite 1AC1
1999 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2000 NH2COOC2H5 Urethane 1AC1
2001 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2002 C5H8O Cyclopentanone 1AC2
2003 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2004 C5H8O Methyl cyclopropyl ketone 1A'Cs
2005 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2006 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2007 NH2CONHC2H5 Urea, ethyl- 1AC1
2008 C4H8O2 1,3-Dioxane 1A'Cs
2009 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2010 C4H8O2 1,4-Dioxane 1AgC2h
2011 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2012 C4H8O2 Ethyl acetate 1A'Cs
2013 C4H8OS s-Ethyl thioacetate 1AC1
2014 C3H8O3 1,2,3-Propanetriol 1AC1
2015 C3H8O2S (Methylsulfonyl)ethane 1AC1
2016 C4H9NO Butanamide 1AC1
2017 C4H9NO Propanamide, 2-methyl- 1AC1
2018 C5H10O 2-Butanone, 3-methyl- 1AC1
2019 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2020 C5H10O 2-methylbutyraldehyde 1AC1
2021 C5H10O 2-Pentanone 1AC1
2022 C5H10O 3-Pentanone 1A1C2v
2023 C5H10O Cyclopentanol 1AC1
2024 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2025 C5H10O Pentanal 1A'C1
2026 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2027 C5H10S 3-Ethylthio-1-propene 1A'C1
2028 C5H10S Cyclopentanethiol 1AC1
2029 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2030 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2031 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2032 C4H10O2 1,3-Butanediol 1AC1
2033 C4H10O2 1,4-Butanediol 1AgC2h
2034 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2035 C4H10OS Diethyl sulfoxide 1AC1
2036 C4H10S2 1,4-Butanedithiol 1AgC2h
2037 C4H11NO Diethylhydroxylamine 1A'Cs
2038 C5H12O 1-Butanol, 2-methyl- 1AC1
2039 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2040 C5H12O 1-Pentanol 1A'Cs
2041 C5H12O 2-Butanol, 3-methyl- 1AC1
2042 C5H12O 2-Pentanol 1AC1
2043 C5H12O Butane, 1-methoxy- 1A'Cs
2044 C5H12O Propane, 1-ethoxy- 1A'Cs
2045 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2046 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2047 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2048 C5H12S 1-Pentanethiol 1A'C1
2049 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2050 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2051 C5H12S Butane, 1-(methylthio)- 1A'Cs
2052 C5H12S Ethyl propyl sulfide 1A'Cs
2053 C5H12S Propane, 2-(ethylthio)- 1A'C1
2054 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2055 C4F2 difluorobutadiyne   
2056 ClCOClCO Oxalyl chloride 1AGC2h
2057 CF3CN Acetonitrile, trifluoro- 1A1C3v
2058 B2F4 Diboron tetrafluoride 1AD2
2059 B2Cl4 Diboron tetrachloride 1A1D2
2060 C2F4 Tetrafluoroethylene 1AgD2h
2061 C2ClF3 Ethene, chlorotrifluoro-   
2062 CF2CCl2 difluorodichloroethylene 1A1C2v
2063 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2064 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2065 C2Cl4 Tetrachloroethylene 1AgD2h
2066 C2Br4 tetrabromoethene   
2067 CF3OF Trifluoromethylhypofluorite 1A'Cs
2068 SiF5- silicon pentafluoride anion   
2069 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2070 PF5 Phosphorus pentafluoride 1A1'D3h
2071 AsF5 Arsenic pentafluoride 1A1'D3h
2072 PCl5 Phosphorus pentachloride 1A1'C4v
2073 SF5 Sulfur pentafluoride 2A1C4v
2074 SF5+ pentafluoro sulfur cation 1A1'D3h
2075 ClF5 chlorinepentafluoride 1A1C4v
2076 IF5 pentafluoroiodine   
2077 CF3CHO trifluoroacetaldehyde 1A'Cs
2078 CCl3CHO trichloroacetaldehyde 1A'Cs
2079 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2080 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2081 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2082 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2083 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2084 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2085 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2086 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2087 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2088 CF3COOH trifluoroacetic acid 1A'Cs
2089 C4H3ClO Furan, 2-chloro 1A'Cs
2090 C4H3ClO Furan,3-chloro 1A'Cs
2091 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2092 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2093 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2094 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2095 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2096 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2097 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2098 C5H11Cl Pentane, 1-chloro- 1A'Cs
2099 C4H8O2 Butanoic acid 1AC1
2100 C6H5CH2 benzyl radical 2B1Cs
2101 C7H7 cycloheptatrienyl radical 2A2C2v
2102 C7H7+ cycloheptatrienyl cation 1A1'D7h
2103 C6H5CH3 toluene 1A'Cs
2104 C7H8 Norbornadiene 1A1C2v
2105 C7H12 Norbornane 1A1C2v
2106 C7H14 cycloheptane 1AC2
2107 C7H16 2-methylhexane 1AC1
2108 C7H16 3-methylhexane 1AC1
2109 C7H16 heptane 1A1C2v
2110 CH(CN)3 tricyanomethane   
2111 HN=C=C(CN)2 Dicyanoketenimine   
2112 C6H5NH2 aniline 1A'Cs
2113 C6H13N cyclohexanamine 1AC1
2114 C6H15N triethylamine 1AC3
2115 C4H2O3 Maleic Anhydride 1A1C2v
2116 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2117 C5H4O2 furfural 1A'OCCO cis
2118 C5H4O2 furfural 1A'OCCO trans
2119 C6H5OH phenol 1A'Cs
2120 C6H6O 2,5-Cyclohexadienone 1A1C2v
2121 HO2CCHNH2CH2OH Serine 1AC1
2122 C5H8O2 Acetylacetone 1AC2
2123 C7H10 Norbornene   
2124 C6H10O cyclohexanone 1A'Cs
2125 C6H12O Oxepane   
2126 C3H7OC3H7 di-n-propyl ether 1A1C2v
2127 C3H7OC3H7 di-n-propyl ether 1AC2
2128 F2CCCF2 tetrafluoroallene   
2129 CF3COO- trifluoro acetate anion 1A'Cs
2130 CF3COF trifluoroacetyl fluoride 1A'Cs
2131 PF6 Hexafluorophosphate neutral 2B2C2v
2132 PF6- Hexafluorophosphate ion 1A1GOh
2133 SF6 Sulfur Hexafluoride 1A1GOh
2134 SeF6 Selenium hexafluoride 1A1GOh
2135 SF5Cl sulfur chloropentafluoride 1A1C4v
2136 CF3CHF2 pentafluoroethane 1A'Cs
2137 C6H5F Fluorobenzene 1A1C2v
2138 C6H5Cl chlorobenzene 1A1C2v
2139 C6H5Br bromobenzene 1A1C2v
2140 C8H6 Calicene 1A1C2v
2141 C6H5CCH phenylacetylene 1A1C2v
2142 C8H6 benzocyclobutadiene 1A1C2v
2143 C8H6 Pentalene 1AgC2h
2144 C6H5CHCH2 Styrene 1A'Cs
2145 C8H8 cubane 1A1GOh
2146 C8H8 cyclooctatetraene 1A1D2d
2147 C6H5CH2CH3 Ethylbenzene 1A'Cs
2148 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2149 C8H14 Bicyclo[2.2.2]octane 1A1D3
2150 C8H16 cyclooctane 1A1D4d
2151 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2152 C8H18 Octane 1AGC2h
2153 C6H5CN phenyl cyanide 1A1C2v
2154 C6H12N2 Triethylenediamine 1A1'D3h
2155 S4N4 Tetrasulfur tetranitride   
2156 S8 Octasulfur 1A1D4d
2157 C6H4O2 parabenzoquinone 1AgD2h
2158 C6H5CHO benzaldehyde 1A'Cs
2159 C6H5OCH3 Anisole 1A'Cs
2160 C5H9NO2 Proline 1AC1
2161 C6H12O2 Methyl pivalate 1AC1
2162 C6H12O2 Hexanoic acid 1A1Cs
2163 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2164 C4F4 tetrafluorcyclobutadiene 1AGC2h
2165 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2166 CF3CF2Cl pentafluorochloroethane 1A'Cs
2167 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2168 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2169 C2F6 hexafluoroethane 1A1gD3d
2170 C2Cl6 hexachloroethane 1A1gD3d
2171 C6H4F2 orthodifluorobenzene 1A1C2v
2172 C6H4F2 1,4-difluorobenzene 1AgD2h
2173 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2174 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2175 C6H4Cl2 1,4-dichlorobenzene   
2176 C6H5NO nitrosobenzene 1A'Cs
2177 C9H8 Indene 1A'Cs
2178 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2179 C9H12 n-propyl benzene 1A'Cs
2180 C9H20 Nonane 1A1C2v
2181 C(CN)4 tetracyanomethane 1A1Td
2182 C5H4N4 purine 1ACs
2183 C8H7N Indole 1A'Cs
2184 C3H3N3O3 cyanuric acid 1A1'D3h
2185 C6H5NO2 Nitrobenzene 1A1C2v
2186 C6H5COOH benzoic acid 1A'Cs
2187 CH3COC6H5 acetophenone 1AC1
2188 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2189 C3F6 hexafluoropropene   
2190 C6H3F3 Benzene trifluoride 123 1A1C2v
2191 C8H18O 1-Octanol   
2192 C10H8 Azulene 1A1C2v
2193 C10H8 naphthalene 1AgD2h
2194 C10H10 bullvalene   
2195 C10H16 adamantane 1A1Td
2196 C6N4 Tetracyanoethylene 1AGD2h
2197 C10H22 Decane 1AGC2h
2198 C4F6 perfluorobutadiene 1AgC2h
2199 C4F6 perfluorobutadiene 1AC2
2200 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2201 C3F8 perfluoropropane 1A1C2v
2202 B12H12-- Dodecahydrododecaborate(2-)   
2203 C12H8 biphenylene 1AgD2h
2204 C12H10 biphenyl 1AD2
2205 C12H10 Heptalene 1AC2
2206 C6H12O6 Inositol 1A1GD3d
2207 C6F6 hexafluorobenzene 1A1GD6h
2208 S2F10 disulphur decafluoride   
2209 C13H10 Fluorene   
2210 C14H10 Anthracene 1AgD2h
2211 C14H14 Bibenzyl 1AC2
2212 C12H10N2 azobenzene 1AGC2h
2213 C6H5COC6H5 benzophenone 1AC2
2214 C16H10 Pyrene 1AgD2h
2215 C19H16 Triphenylmethane 1AC3
2216 C24H12 Coronene 1A1GD6h
2217 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 He- Helium atom anion he-  
4 HeH Helium hydride heh  
5 Zn- Zinc atom anion zn-  
6 Zn+ Zinc atom cation zn+  
7 Ti- Titanium atom anion ti-  
8 Ti+ Titanium atom cation ti+  
9 SiH4+ Silane cation sih4+  
10 Cr Chromium atom cr  
11 Mn Manganese atom mn  
12 I Iodine atom iodine  
13 HI Hydrogen iodide hi  
14 HI+ Hydrogen iodide cation hi+  
15 H2I+ Iodonium h2i+  
16 Ne- Neon atom anion ne-  
17 Ar- Argon atom anion ar-  
18 Fe Iron atom fe  
19 Co Cobalt atom cobalt  
20 Ni Nickel atom ni  
21 Cu2 Copper diatomic cu2  
22 Mg2- magnesium diatomic anion mg2-  
23 CuCH3 monomethyl copper cuch3  
24 ZnCH3 Zinc monomethyl znch3  
25 TiN Titanium mononitride tin  
26 SbN Antimony nitride sbn  
27 NaO+ sodium oxide cation nao+  
28 H2ONH3 Water Ammonia Dimer h2onh3  
29 KF Potassium Fluoride kf  
30 KCl Potassium Chloride kcl  
31 KBr Potassium Bromide kbr  
32 KI Potassium Iodide ki  
33 ZnF- Zinc monofluoride anion znf-  
34 ZnF+ Zinc monofluoride cation znf+  
35 SbF Antimony monofluoride sbf  
36 SbCl Antimony monochloride sbcl  
37 ClF- clorine monofluoride anion clf-  
38 IF Iodine monofluoride if  
39 ICl Iodine monochloride icl  
40 IBr Iodine monobromide ibr  
41 I2 Iodine diatomic i2  
42 FHF Hydrogen difluoride fhf  
43 CH3I methyl iodide ch3i  
44 Zn(CH3)2 dimethyl zinc dmz  
45 CuCN Copper cyanide cucn  
46 HCNN diazomethyl radical hcnn  
47 NH2BHNH2 diaminoborane nh2bhnh2  
48 NH2CH2NH3+ diaminoethane, protonated pdam  
49 CS2H+ Carbon disulfide, protonated cs2h+  
50 HNNO nitrosoazane hnno  
51 CH3CO- Acetyl anion ch3co-  
52 NH3CHO+ Formamide, N-Protonated nh3cho+  
53 H2OH2CO water formaldehyde dimer h2oh2co  
54 H2OCH3OH water methanol dimer h2och3oh  
55 ZnCl2 Zinc dichloride zncl2  
56 ClOO+ chloroperoxy cation cloo+  
57 CH2CHF+ fluoroethene cation ch2chf+  
58 CH3SiFH2 fluoromethylsilane ch3sifh2  
59 C4H4 cyclobutadiene cbd  
60 B(CH3)3 trimethylborane bme3  
61 SiH(CH3)3 trimethylsilane trimsi  
62 C3H7N Azetidine azet  
63 As(CH3)3 trimethyl arsine tmas  
64 Li2O2 dilithium dioxide li2o2  
65 CO3 Carbon trioxide co3  
66 C2H2CO cyclopropenone c2h2co  
67 HCCCHO 2-propynal hcccho  
68 C2H2O2+ Ethanedial cation c2h2o2+  
69 H2CS3 thiocarbonic acid h2cs3  
70 C3H4O 2-Propyn-1-ol c107197  
71 C3H4O Methylketene c6004440  
72 NH2CONH2+ Urea cation urea+  
73 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
74 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
75 HCOOHH2O Formic acid water dimer hcoohh2o  
76 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
77 CH3COHCH3+ acetone, protonated acetoneh+  
78 H2OCH3OCH3 water dimethylether dimer h2och3och3  
79 Na2F2 Sodium Fluoride Dimer na2f2  
80 AlBr3 Aluminum Bromide albr3  
81 ClO3 Chlorine trioxide clo3  
82 BrO3- Bromate anion bro3-  
83 AsBr3 Arsenic tribromide asbr3  
84 CHCl2I dichloroiodomethane chcl2i  
85 CHI3 Iodoform chi3  
86 C2H2Br2 1,1-dibromoethene c2h2br2  
87 CH2FCHO Fluoroacetaldehyde ch2fcho  
88 CH2CFCH3 2-fluoropropene 2fpro  
89 C3H9O+ trimethyl oxonium cation c3h9o+  
90 C5H7 1,3-pentadienyl radical pdyl  
91 CH3CCCH2CH3 2-Pentyne 2pentyne  
92 C2H3N3 1H-1,2,4-Triazole c288880  
93 C4H5N 2H-pyrrole pyrrole2  
94 C4H5N 3H-pyrrole pyrrole3  
95 CH2CHCH2CN Allylcyanide ch2chch2cn  
96 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
97 CH3C(O)OO acetyl peroxy radical ch3coo2  
98 C4H4O+ Furan cation furan+  
99 C4H8O Furan, tetrahydro- thf  
100 C4H10O+ 1-Butanol cation butanol1+  
101 CCl4+ Carbon tetrachloride cation ccl4+  
102 CF3I trifluoroiodomethane cf3i  
103 CBr3I tribromoiododmethane cbr3i  
104 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
105 CHClCCHCl 1,3-dichloroallene chclcchcl  
106 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
107 NH3BCl3 Amminetrichloroboron nh3bcl3  
108 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
109 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
110 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
111 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
112 C4H9F 1-fluorobutane butaf1  
113 CH3CHFCH2CH3 2-fluorobutane butaf2  
114 C6H6 3,4-Dimethylenecyclobutene cb34m  
115 C6H6+ Benzene cation c6h6+  
116 C6H8 1,3-Cyclohexadiene cyhexadiene13  
117 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
118 C6H12 2,3-dimethyl-but-2-ene tmeet  
119 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
120 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
121 C5H5N E-2,4-pentadienenitrile bdcn  
122 Li2CO3 Lithium Carbonate li2co3  
123 C4H4O2 2(5H)-Furanone furanone  
124 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
125 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
126 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
127 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
128 CH3CH(NH2)COOH Alanine alanine  
129 CH3NHCH2COOH Sarcosine sarcosine  
130 NH2CH2CH2COOH β–alanine betaalanine  
131 C5H12O 3-Pentanol pentan3ol  
132 C5H12S 2-Butanethiol, 2-methyl- c1679090  
133 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
134 C2F4+ Tetrafluoroethylene cation c2f4+  
135 C2FCl3 fluorotrichloroethene c2fcl3  
136 SbCl5 Antimony pentachloride sbcl5  
137 BrF5 bromine pentafluoride brf5  
138 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
139 C7H8 cycloheptatriene cht  
140 C7H8 Quadricyclane qucy  
141 C6H7N 2-Methylpyridine mp  
142 C6H13N 2-Methylpiperidine pip2m  
143 N2O5 Dinitrogen pentoxide n2o5  
144 C6H5O phenoxy radical phenoxy  
145 C5H5NO 2(1H)-Pyridinone c72762006  
146 C5H5NO 2(3H)-Pyridinone c9000048  
147 C5H5NO 2(5H)-Pyridinone c9000037  
148 C5H5NO 2-Pyridinol c109104  
149 C5H5NO 3(2H)-Pyridinone c9000004  
150 C5H5NO 3(4H)-Pyridinone c9000026  
151 C5H5NO 3(6H)-Pyridinone c9000015  
152 C5H5NO 3-Pyridinol c109002  
153 C5H5NO 4(1H)-Pryidinone c9000060  
154 C5H5NO 4(3H)-Pryidinone c9000059  
155 C5H5NO 4-Pyridinol c626642  
156 C6H6O 2,4-Cyclohexadienone c24599573  
157 C6H5SH Benzenethiol phsh  
158 C4H8O2S Sulfolane sulfolane  
159 CH(C2H3)3 trivinyl methane tvm  
160 C6H12O hexanal c6h12o  
161 CF3COCl trifluoroacetyl chloride cf3cocl  
162 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
163 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
164 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
165 CCl3CHCl2 pentachloroethane ccl3chcl2  
166 CH3C6H4CH3 meta-xylene mxylene  
167 CH3C6H4CH3 paraxylene pxylene  
168 C4O4-- squarate dianion c4o4--  
169 C4H4N2O2 Uracil uracil  
170 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
171 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
172 IF7 Iodine heptafluoride if7  
173 C6H4F2 metadifluorobenzene mdfb  
174 C6N4- tetracyanoethylene anion tcne-  
175 Fe(CO)5 Iron pentacarbonyl ipc  
176 Fe(C5H5)2 ferrocene fecp2  
177 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
178 C12H8 Acenaphthylene acenaph  
179 C14H10 Phenanthrene phenanthrene  
180 C18H12 Tetracene tetracene