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List of which calculations are completed at mPW1PW91 /6-31G(2df,p)

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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 1ΣgD∞h
66 B Boron atom 2PKh
67 B Boron atom 4PKh
68 B- Boron atom anion 3PKh
69 B+ Boron atom cation 1SKh
70 Al Aluminum atom 2PKh
71 Al- Aluminum atom anion 3PKh
72 Al+ Aluminum atom cation 1SKh
73 Sc Scandium atom 2DKh
74 Sc+ Scandium cation 3DKh
75 Ga Gallium atom 2P 
76 Ga- Gallium atom anion 3POh
77 Ga+ Gallium atom cation 1S 
78 BH Boron monohydride 1ΣC∞v
79 BH Boron monohydride 3ΠC∞v
80 BH- boron monohydride anion 2ΠC∞v
81 BH- boron monohydride anion 4ΣC∞v
82 BH+ boron monohydride cation 2ΣC∞v
83 AlH aluminum monohydride 1ΣC∞v
84 AlH- aluminum monohydride anion 2ΠC∞v
85 AlH+ aluminum monohydride cation 2ΣC∞v
86 ScH Scandium monohydride 1ΣC∞v
87 ScH+ Scandium monohydride cation 2ΣC∞v
88 GaH Gallium monohydride 1ΣC∞v
89 GaH+ Gallium monohydride cation 2ΣC∞v
90 BH2 boron dihydride 2A1C2v
91 BH2- boron dihydride anion 3B1C2v
92 BH2- boron dihydride anion 1A1C2v
93 BH2+ Boron dihydride cation 1ΣgD∞h
94 AlH2 aluminum dihydride 2A1C2v
95 AlH2- aluminum dihydride anion 1A1C2v
96 AlH2+ aluminum dihydride cation 1ΣgD∞h
97 BH3 boron trihydride 1A1'D3h
98 BH3- boron trihydride anion 2A2"D3h
99 BH3+ boron trihydride cation 2E'D3h
100 BH3+ boron trihydride cation 2B2C2v
101 BH3+ boron trihydride cation  C2v
102 AlH3 aluminum trihydride 1A1'D3h
103 AlH3- aluminum trihydride anion 2A2"D3h
104 AlH3- aluminum trihydride anion  C3v
105 AlH3+ aluminum trihydride cation 2ED3h
106 AlH3+ aluminum trihydride cation 2A1C2v
107 ScH3 Scandium trihydride 1A1'D3h
108 ScH3 Scandium trihydride 1A1C3v
109 GaH3 Gallium trihydride 1A1'D3h
110 BH4 borohydride 2B2C2v
111 BH4- borohydride anion 1A1Td
112 AlH4- Aluminum tetrahydride anion 1A1Td
113 C Carbon atom 3P0Kh
114 C Carbon atom 3P1Kh
115 C- Carbon atom anion 4SKh
116 C- Carbon atom anion 2DKh
117 C+ Carbon atom cation 2PKh
118 Si Silicon atom 3PKh
119 Si Silicon atom 1SKh
120 Si- Silicon atom anion 4SKh
121 Si+ Silicon atom cation 2PKh
122 Ti Titanium atom 3FKh
123 Ge Germanium atom 3PKh
124 Ge- Germanium anion 4SKh
125 Ge+ Germanium cation 2PKh
126 CH Methylidyne 2Π1/2C∞v
127 CH Methylidyne 4Σ-C∞v
128 CH- methylidyne anion 3ΣC∞v
129 CH+ Methylidyne cation 1ΣC∞v
130 SiH Silylidyne 2ΠC∞v
131 SiH- silicon monohydride anion 3ΣC∞v
132 SiH+ silicon monohydride cation 1ΣC∞v
133 GeH germylidene 2ΠC∞v
134 GeH+ Germaniun monohyrdide cation 1ΣC∞v
135 CH2 Methylene 3B1C2v
136 CH2 Methylene 3ΣGD∞h
137 CH2 Methylene 1A1C2v
138 CH2- methylene anion 2B1C2v
139 CH2+ methylene cation 2A1C2v
140 CH2+ methylene cation 2ΠD∞h
141 SiH2 silicon dihydride 1A1C2v
142 SiH2 silicon dihydride 3B1C2v
143 SiH2- silicon dihydride anion 2B1C2v
144 SiH2+ silicon dihydride cation 2A1C2v
145 GeH2 germylene 1A1C2v
146 GeH2- germylene anion 2B1C2v
147 CH3 Methyl radical 2A1D3h
148 CH3- methyl anion 1A1C3v
149 CH3+ methyl cation 1A1'D3h
150 SiH3 Silyl radical 2A1C3v
151 SiH3- Silyl anion 1A1C3v
152 SiH3+ Silyl cation 1A1'D3h
153 GeH3 Germyl radical 2A1C3v
154 GeH3+ germyl cation 1A1'D3h
155 CD4 methane-d4 1A1Td
156 CH2D2 methane-d2 1A1C2v
157 CH3D methane-d 1A1C3v
158 CH4 Methane 1A1Td
159 CH4- Methane anion 2A1Td
160 CH4- Methane anion 2A1C3v
161 CH4+ Methane cation 2B1C2v
162 CH4+ Methane cation 2T2Td
163 CH4+ Methane cation 2B2D2d
164 CHD3 methane-d3 1A1C3v
165 SiH2D2 silane-d2   
166 SiH4 Silane 1A1Td
167 GeH4 Germane 1A1Td
168 SiH5+ Silane, protonated   
169 N Nitrogen atom 4SKh
170 N- Nitrogen atom anion 3SKh
171 N+ Nitrogen atom cation 3PKh
172 P Phosphorus atom 4SKh
173 P- Phosphorus atom anion 3PKh
174 P+ Phosphorus atom cation 3PKh
175 V Vanadium atom 4FKh
176 V+ Vanadium atom cation 5DKh
177 As Arsenic atomic 4SKh
178 As- Arsenic anion 3PKh
179 As+ Arsenic cation 3PKh
180 NH Imidogen 3Σ-C∞v
181 NH Imidogen 1Σ+C∞v
182 NH- Imidogen anion 2ΠC∞v
183 NH+ imidogen cation 2ΠC∞v
184 PH phosphorus monohydride 3Σ-C∞v
185 PH phosphorus monohydride 1ΔC∞v
186 PH- phosphorus monohydride anion 2ΠC∞v
187 PH+ phosphorus monohydride cation 2ΠC∞v
188 AsH Arsenic monohydride 3ΣC∞v
189 AsH Arsenic monohydride 1ΣC∞v
190 AsH+ Arsenic monohydride cation 2ΠC∞v
191 ND2 Amidogen-d2 2B1C2v
192 NH2 Amino radical 2B1C2v
193 NH2- amino anion 1A1C2v
194 NH2+ Amino cation 3B1C2v
195 NH2+ Amino cation 1A1C2v
196 PH2 Phosphino radical 2B1C2v
197 PH2- Phosphino anion 1A1C2v
198 PH2+ Phosphino cation 1A1C2v
199 AsH2 Arsenic dihydride 2A1C2v
200 AsH2+ Arsenic dihydride cation 1A1C2v
201 ND3 Ammonia-d3 1A1C3v
202 NH3 Ammonia 1A1C3v
203 NH3- Ammonia anion 2A1C3v
204 NH3+ ammonia cation 2A2"D3h
205 PH3 Phosphine 1A1C3v
206 PH3+ Phosphine cation 2A1C3v
207 AsH3 Arsine 1A1C3v
208 AsH3+ Arsine cation 2A1C3v
209 AsH4+ Arsonium   
210 NH4 Ammonium radical   
211 NH4+ ammonium cation 1A1Td
212 PH4 Phosphoranyl radical   
213 PH4+ phosphonium cation   
214 O Oxygen atom 3SKh
215 O- Oxygen atom anion 2PKh
216 O+ Oxygen atom cation 4SKh
217 S Sulfur atom 3PKh
218 S Sulfur atom   
219 S- Sulfur atom anion 2PKh
220 S+ Sulfur atom cation 4SKh
221 Se Selenium atom 3PKh
222 Se- Selenium atom anion 2PKh
223 Se+ Selenium atom cation 4SKh
224 DO Hydroxyl-d 2ΠC∞v
225 OH Hydroxyl radical 2ΠC∞v
226 OH- hydroxide anion 1ΣC∞v
227 OH+ hydoxyl cation 3ΣC∞v
228 OH+ hydoxyl cation 1ΣC∞v
229 DS Mercapto-d 2ΠC∞v
230 HS Mercapto radical 2ΠC∞v
231 HS- mercapto anion 1ΣC∞v
232 HS+ sulfur monohydride cation 3ΣC∞v
233 CrH Chromium hydride 6ΣC∞v
234 CrH+ Chromium hydride cation 5ΣC∞v
235 HSe Selenium monohydride 2ΠC∞v
236 HSe- selenium monohydride anion 1ΣC∞v
237 HSe+ selenium monohydride cation 3ΣC∞v
238 HSe+ selenium monohydride cation 1ΣC∞v
239 D2O Deuterium oxide 1A1C2v
240 H2O Water 1A1C2v
241 H2O- water anion 2A1C2v
242 H2O- water anion 2A'Cs
243 H2O+ water cation 2B1C2v
244 HDO Water-d1 1A1C2v
245 D2S Hydrogen sulfide-d2 1A1C2v
246 H2S Hydrogen sulfide 1A1C2v
247 H2S- Hydrogen sulfide anion 2A'Cs
248 H2S+ Hydrogen sulfide cation 2B1C2v
249 H2Se Hydrogen selenide 1A1C2v
250 H2Se+ Hydrogen selenide cation 2B1C2v
251 H3O+ hydronium cation 1A1C3v
252 H3S+ Sulfonium cation 1A1C3v
253 H3Se+ Hydrogen Selenide, protonated 1A1C3v
254 F Fluorine atom 2PKh
255 F- Fluorine atom anion 1SKh
256 F+ Fluorine atom cation 3SKh
257 F+ Fluorine atom cation 1DKh
258 Cl Chlorine atom 2PKh
259 Cl- Chlorine atom anion 1SKh
260 Cl+ Chlorine atom cation 3PKh
261 Cl+ Chlorine atom cation 1DKh
262 Br Bromine atom 2PKh
263 Br- Bromine atom anion 1SKh
264 Br+ Bromine atom cation 3PKh
265 DF Hydrofluoric acid-d 1ΣC∞v
266 HF Hydrogen fluoride 1ΣC∞v
267 HF- hydrogen fluoride anion 2ΣC∞v
268 HF+ hydrogen fluoride cation 2ΠC∞v
269 DCl Hydrochloric acid-d 1ΣC∞v
270 HCl Hydrogen chloride 1ΣC∞v
271 HCl- hydrogen chloride anion 2ΣC∞v
272 HCl+ hydrogen chloride cation 2ΠC∞v
273 HBr hydrogen bromide 1ΣC∞v
274 HBr- hydrogen bromide anion 2ΣC∞v
275 HBr+ hydrogen bromide cation 2ΠC∞v
276 H2F+ dihydrogen fluoride cation 1A1C2v
277 H2Cl+ dihydrogen monochloride cation 1A1C2v
278 H2Br+ protonated hydrogen bromide 2A1C2v
279 Ne Neon atom 1SKh
280 Ne Neon atom   
281 Ne- Neon atom anion 2SKh
282 Ne+ Neon atom cation 2PKh
283 Ar Argon atom 1SKh
284 Ar- Argon atom anion 2SKh
285 Ar+ Argon atom cation 2PKh
286 Kr Krypton atom 1SKh
287 Kr+ Krypton cation 2PKh
288 HeLi+ Helium Lithium cation   
289 NeH neon hydrogen 2ΣC∞v
290 NeH+ neon hydrogen cation 1ΣC∞v
291 ArH+ Argon hydride cation 1ΣC∞v
292 KrH+ Protonated Krypton 1ΣC∞v
293 H2Ar H2 Ar dimer 1ΣC∞v
294 Li2 Lithium diatomic 1ΣgD∞v
295 Li2- lithium diatomic anion 2ΣuD∞h
296 Li2+ lithium diatomic cation 2ΣgD∞h
297 NaLi lithium sodium 1ΣC∞v
298 NaLi- lithium sodium anion 2ΣC∞v
299 NaLi+ lithium sodium cation 2ΣC∞v
300 LiK Lithium Potassium 1ΣC∞v
301 Na2 Sodium diatomic 1ΣgD∞h
302 Na2- sodium diatomic anion 2ΣuD∞h
303 Na2+ sodium diatomic cation 2ΣgD∞h
304 NaK Sodium Potassium 1ΣC∞v
305 NaK+ Sodium Potassium diatomic cation 1
306 K2 Potassium diatomic 1ΣgD∞h
307 LiBe Lithium Beryllium 2ΣC∞v
308 LiMg Lithium magnesium 2ΣC∞v
309 NaBe Sodium Beryllium 2ΣC∞v
310 NaMg Sodium Magnesium 2ΣC∞v
311 Be2 Beryllium diatomic 1ΣgD∞h
312 Be2 Beryllium diatomic 3ΠgD∞h
313 Be2- Beryllium diatomic anion 2ΠuD∞h
314 Be2+ Beryllium diatomic cation 2ΣuD∞h
315 BeMg Beryllium Magnesium 1ΣC∞v
316 Mg2 Magnesium diatomic 1ΣgD∞h
317 Mg2- magnesium diatomic anion 2ΠUD∞h
318 Mg2+ magnesium diatomic cation 2ΣuD∞h
319 Ca2 Calcium diatomic 1ΣGD∞h
320 LiB Lithium boride 3ΠC∞v
321 LiAl Lithium Aluminum   
322 NaAl Sodium aluminum 1ΣC∞v
323 BeB Beryllium monoboride 2ΠC∞v
324 B2 Boron diatomic 3ΣgD∞h
325 B2 Boron diatomic 1ΣgD∞h
326 B2 Boron diatomic 5ΣuD∞h
327 B2- Boron diatomic anion 4ΣgD∞h
328 B2+ Boron diatomic cation 2ΠD∞h
329 BAl Boron Aluminum 3ΣC∞v
330 Al2 Aluminum diatomic 3ΣgD∞h
331 Al2 Aluminum diatomic 1ΣgD∞h
332 Al2- aluminum diatomic anion 4ΣgD∞h
333 Al2+ aluminum diatomic cation 2ΣgD∞h
334 BGa Boron Gallium 3ΣC∞v
335 AlGa Aluminum Gallium 3ΣC∞v
336 AlGa Aluminum Gallium 1ΣC∞v
337 Ga2 Gallium diatomic 3Piu 
338 HBBH Diborane(2) 3ΣGD∞h
339 LiBH4 Lithium borohydride 1A1C3v
340 B2H4 Diborane(4) D2d 1A1D2d
341 HBHHBH Diborane(4) C2V 1A1C2v
342 B2H6 Diborane 1AgD2h
343 B2H6+ Diborane cation   
344 Al2H6 dialane 1AGD2h
345 Ga2H6 digallane 1AGD2h
346 LiC Lithium Carbide 4ΣC∞v
347 BeC Beryllium Carbide 3Σ-C∞v
348 BeC Beryllium Carbide   
349 CaC Calcium monocarbide   
350 BC boron monocarbide 4Σ-C∞v
351 BC boron monocarbide 2ΠC∞v
352 BC- boron monocarbide anion 3ΠuC∞v
353 BC- boron monocarbide anion 1Σg+C∞v
354 BC+ boron monocarbide cation 3ΣC∞v
355 BC+ boron monocarbide cation 1ΣC∞v
356 AlC Aluminum carbide 4ΣC∞v
357 BSi Boron silicide 4ΣC∞v
358 BSi Boron silicide 2ΣC∞v
359 C2 Carbon diatomic 1Σg+D∞h
360 C2 Carbon diatomic 3ΠuD∞h
361 C2- carbon diatomic anion 2ΣgD∞h
362 C2+ carbon diatomic cation 4ΣgD∞h
363 C2+ carbon diatomic cation 2ΠD∞h
364 SiC silicon monocarbide 3ΣC∞v
365 SiC silicon monocarbide 1ΣC∞v
366 SiC- silicon monocarbide anion 2ΣgC∞v
367 SiC+ silicon monocarbide cation 2ΠC∞v
368 Si2 Silicon diatomic 3ΣgD∞h
369 Si2 Silicon diatomic 1ΣgD∞h
370 Si2- silcon diatomic anion 2ΣgD∞h
371 Si2+ silcon diatomic cation 2ΠD∞h
372 GeC Germanium monocarbide 1ΣC∞v
373 GeC Germanium monocarbide   
374 SiGe Silicon Germanium   
375 Ge2 Germanium diatomic 3ΣgD∞h
376 C2H Ethynyl radical 2ΣC∞v
377 C2H- Ethynyl anion 1ΣC∞v
378 C2H+ Ethynyl cation 3ΠC∞v
379 C2H+ Ethynyl cation 1ΣC∞v
380 ZnCH2 Zinc methylene 3B1C2v
381 ZnCH2 Zinc methylene 1A1C2v
382 ZnCH2 Zinc methylene 1A'Cs
383 C2H2 Acetylene 1ΣgD∞h
384 C2H2+ acetylene cation 2ΠuD∞h
385 C2H2+ acetylene cation   
386 CCH2 vinylidene 1A1C2v
387 CCH2 vinylidene 3B2C2v
388 H2CC- vinylidene anion   
389 HCCH- acetylene anion   
390 HCCH- acetylene anion   
391 Si2H2 disilyne   
392 Si2H2 disilyne   
393 Si2H2 disilyne   
394 Si2H2 disilyne   
395 CH3Li methyl lithium 1A1C3v
396 CuCH3 monomethyl copper 1A1C3v
397 ZnCH3 Zinc monomethyl 2A1C3v
398 CH2BH methyleneborane 1A1C2v
399 C2H3 vinyl 2A'Cs
400 C2H3- vinyl anion 1A'Cs
401 C2H3+ vinyl cation 1A1C2V bridging H
402 C2H3+ vinyl cation 1A1C2V HCCH2
403 C2H4 Ethylene 1AgD2h
404 C2H4- Ethylene anion 2B2gD2h
405 C2H4- Ethylene anion 2AgC2h
406 C2H4+ Ethylene cation 2B3uD2h
407 C2H4+ Ethylene cation 2B3D2
408 CH3CH methylmethylene 3A"Cs
409 CH2SiH2 silaethylene 1A1C2v
410 Si2H4 Disilene   
411 Si2H4 Disilene   
412 Si2H4 Disilene   
413 CH3BH2 methylborane 1A'Cs
414 C2H5 Ethyl radical 2A'Cs
415 C2H5- Ethyl anion 1A'Cs
416 C2H5+ Ethyl cation 1A1C2v
417 C2H6 Ethane 1A1gD3d
418 C2H6 Ethane 1A1'D3h
419 C2H6+ ethane cation 2BgC2h
420 C2H6+ ethane cation 2AgCi
421 CH3SiH3 methyl silane 1A1C3
422 Si2H6 disilane 1EuD3d
423 GeH3CH3 methyl germane 1A1C3v
424 C2H7+ Ethane, protonated 1AC2
425 LiN Lithium Nitride 3ΣC∞v
426 LiN Lithium Nitride 1ΣC∞v
427 LiN+ Lithium Nitride cation 4ΣC∞v
428 LiP Lithium monophosphide   
429 LiP Lithium monophosphide   
430 BeN Beryllium mononitride 4ΣC∞v
431 BeN Beryllium mononitride 2ΠC∞v
432 BeN- Beryllium mononitride anion 1ΣC∞v
433 BeN+ Beryllium mononitride cation 3ΣC∞v
434 BeN+ Beryllium mononitride cation 1ΣC∞v
435 MgN Magnesium Nitride   
436 MgN Magnesium Nitride   
437 BN- boron nitride anion 2ΣC∞v
438 AlN- aluminum mononitride anion 2ΣC∞v
439 AlN+ aluminum mononitride cation 2ΠC∞v
440 BP Boron monophosphide 3ΠC∞v
441 BP Boron monophosphide 1ΣC∞v
442 AlP Aluminum monophosphide 3ΣC∞v
443 AlP Aluminum monophosphide 3ΠC∞v
444 AlP Aluminum monophosphide 1ΣC∞v
445 GaN Gallium mononitride 3ΠC∞v
446 GaN Gallium mononitride 1ΣC∞v
447 GaP Gallium monophosphide 3ΣC∞v
448 GaP Gallium monophosphide 1ΣC∞v
449 GaAs Gallium arsenide 3Π 
450 GaAs Gallium arsenide 1Σ 
451 BN boron nitride 3ΠC∞v
452 BN boron nitride 1ΣC∞v
453 BN+ boron nitride cation 2ΠC∞v
454 AlN Aluminum nitride 3ΠiC∞v
455 AlN Aluminum nitride 1ΣC∞v
456 CN Cyano radical 2ΣC∞v
457 CN- cyanide anion 1ΣC∞v
458 CN+ Cyano cation 1ΣC∞v
459 CP Carbon monophosphide 2ΣC∞v
460 CP- carbon monophosphide anion 1ΣC∞v
461 CP+ carbon monophosphide cation 3ΣC∞v
462 CP+ carbon monophosphide cation 1ΣC∞v
463 SiN Silicon nitride 2ΣC∞v
464 SiN- silicon mononitride anion 1ΣC∞v
465 SiN+ silicon mononitride cation 3ΠC∞v
466 SiP Silicon monophosphide 2ΠC∞v
467 SiP- Silicon monophosphide anion 1ΣC∞v
468 SiP+ Silicon monophosphide cation 3ΣC∞v
469 SiP+ Silicon monophosphide cation 1ΣC∞v
470 N2 Nitrogen diatomic 1ΣgD∞h
471 N2 Nitrogen diatomic   
472 N2- nitrogen diatomic anion 2ΠgD∞h
473 N2+ diatomic nitrogen cation 2ΣgD∞h
474 PN Phosphorus mononitride 1ΣC∞v
475 PN- phosphorus nitride anion 2ΠC∞v
476 PN+ phosphorus nitride cation 2ΠC∞v
477 P2 Phosphorus diatomic 1ΣgD∞h
478 P2- phosphorus diatomic anion 2ΠgD∞h
479 P2+ phosphorus diatomic cation 2ΠUD∞h
480 AsN Arsenic mononitride 1ΣC∞v
481 AsP Arsenic monophosphide 1ΣC∞v
482 As2 Arsenic diatomic 1ΣgD∞h
483 HNB hydrogen nitrogen boron 2ΣC∞v
484 HNC hydrogen isocyanide 1ΣC∞v
485 HCN Hydrogen cyanide 1ΣC∞v
486 HCN- Hydrogen cyanide anion 2A'Cs
487 HCN+ hydrogen cyanide cation 2ΠC∞v
488 HNC+ hydrogen isocyanide cation   
489 HCP Phosphaethyne 1ΣC∞v
490 HCP+ Phosphaethyne cation   
491 NNH Dinitrogen monohydride 2A'Cs
492 NNH+ Dinitrogen monohydride cation 1ΣC∞v
493 HPO Hydrogen phosphorus oxide 1A'Cs
494 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
495 LiNH2 lithium amide   
496 HBNH Boranimine 1ΣC∞v
497 CNH2 Aminomethylidyne radical 2B2C2v
498 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
499 H2CN Dihydrogen cyanide radical 2B2C2v
500 H2CN+ hydrocyanonium cation 1A1C2v
501 HCNH methyleneazane 2A'CS cis
502 HCNH methyleneazane 2A'CS trans
503 HCNH+ N-protonated HCN 1ΣC∞v
504 H2NN Isodiazene   
505 N2H2 (E)-diazene 1AgC2h
506 N2H2 (Z)-Diazene 1A1C2v
507 N2H2+ trans-diazene cation 2AGC2h
508 CH2NH Methanimine 1A'Cs
509 CH2NH+ Methanimine cation   
510 CHNH2 aminomethylene   
511 CHNH2+ Aminocarbene cation   
512 CH2PH Phosphaethene 1A'Cs
513 BH2NH2 Boranamine   
514 CH2NH2+ methyleneamine cation 1A1C2v
515 N2H4 Hydrazine 1AC2
516 N2H4+ hydrazine cation 2AGC2h
517 P2H4 Diphosphine 1AC2
518 CH3NH2 methyl amine 1A'Cs
519 CH3NH2+ methyl amine cation 2A'Cs
520 CH3PH2 Methyl phosphine 1A'Cs
521 SiH3NH2 Silane, amino   
522 N2H5+ protonated hydrazine 1A'Cs
523 BH3PH3 borane phosphine   
524 BH3NH3 borane ammonia 1A1C3v
525 CH3NH3 methyl ammonium radical 2A1C3v
526 CH3NH3+ protonated methylamine 1A1C3v
527 CH3PH3+ methyl phosphine, protonated 1A1C3v
528 NH3NH3 Ammonia Dimer 1AgC2h
529 NH3NH3 Ammonia Dimer 1A'Cs
530 N2H7+ ammonia ammonium dimer   
531 LiO lithium oxide 2ΣC∞v
532 LiO- lithium oxide anion 1ΣC∞v
533 LiO- lithium oxide anion 3ΣC∞v
534 LiO+ lithium oxide cation 3ΣC∞v
535 LiO+ lithium oxide cation 1ΣC∞v
536 LiS Lithium monosulfide 2ΠC∞v
537 LiS+ Lithium sulfide cation 3ΣC∞v
538 NaO sodium monoxide 2ΣC∞v
539 NaO- sodium oxide anion 1ΣC∞v
540 NaO+ sodium oxide cation 3ΣC∞v
541 KO Potassium monoxide 2ΣC∞v
542 KO+ Potassium monoxide cation 3ΣC∞v
543 NaS Sodium sulfide 2ΠC∞v
544 CuO Copper Monoxide 2ΠC∞v
545 LiSe Lithium monoselenide   
546 BeO beryllium oxide 1ΣC∞v
547 BeO- Beryllium monoxide anion 2ΣC∞v
548 BeO+ Beryllium monoxide cation 2ΠC∞v
549 BeS beryllium sulfide 1ΣC∞v
550 MgO magnesium oxide 1Σ+C∞v
551 MgO- magnesium oxide anion 2ΣC∞v
552 MgO+ magnesium oxide cation 2ΠC∞v
553 CaO Calcium monoxide 1ΣC∞v
554 MgS magnesium sulfide 1ΣC∞v
555 MgS- magnesium sulfide anion 2ΣC∞v
556 MgS+ magnesium sulfide cation 2ΠC∞v
557 CaS Calcium sulfide 1ΣC∞v
558 ZnO zinc monoxide 1ΣC∞v
559 ZnS Zinc sulfide 1Σ+C∞v
560 BeS- Beryllium monosulfide anion 2ΣC∞v
561 BeS+ Beryllium monosulfide cation 2ΠC∞v
562 BO boron monoxide 2ΣC∞v
563 BO- boron monoxide anion 1ΣC∞v
564 AlO Aluminum monoxide 2ΣC∞v
565 AlO- Aluminum monoxide anion 1ΣC∞v
566 AlO+ aluminum monoxide cation 1ΣC∞v
567 BS boron sulfide 2ΣC∞v
568 BS- boron monosulfide anion 1ΣC∞v
569 BS+ boron monosulfide cation 1ΣC∞v
570 AlS Aluminum sulfide 2ΣC∞v
571 AlS- aluminum monosulfide anion 1ΣC∞v
572 AlS+ aluminum monosulfide cation 1ΣC∞v
573 ScO Scandium monoxide 2ΣC∞v
574 GaO Gallium monoxide 2ΣC∞v
575 GaS Gallium monosulfide   
576 BO+ boron monoxide cation 1ΣC∞v
577 CO Carbon monoxide 1ΣC∞v
578 CO Carbon monoxide 3ΠC∞v
579 CO- carbon monoxide anion 2ΠC∞v
580 CO+ carbon monoxide cation 2ΣC∞v
581 CS carbon monosulfide 1ΣC∞v
582 CS- carbon monosulfide anion 2ΠC∞v
583 CS+ carbon monosulfide cation 2ΣC∞v
584 SiO Silicon monoxide 1ΣC∞v
585 SiO- silicon monoxide anion 2ΠC∞v
586 SiO+ silicon monoxide cation 2ΣC∞v
587 SiS silicon monosulfide 1ΣC∞v
588 SiS- silicon monosulfide anion 2ΠC∞v
589 SiS+ silicon monosulfide cation 2ΣC∞v
590 TiO Titanium monoxide 3ΔC∞v
591 CSe Carbon monoselenide 1ΣC∞v
592 CSe- Carbon monoselenide anion 2ΠC∞v
593 CSe+ Carbon monoselenide cation 2ΣC∞v
594 GeO Germanium monoxide 1ΣC∞v
595 GeO+ Germanium monoxide cation 2ΣC∞v
596 GeS Germanium monosulfide 1ΣC∞v
597 SiSe Silicon Monoselenide   
598 SiSe+ Silicon Monoselenide cation   
599 GeSe Germanium monoselenide   
600 NO Nitric oxide 2ΠC∞v
601 NO- nitric oxide anion 3ΣC∞v
602 NO- nitric oxide anion 1ΔC∞v
603 NO+ nitric oxide cation 1ΣC∞v
604 NS Mononitrogen monosulfide 2ΠC∞v
605 NS- nitrogen sulfide anion 3ΣC∞v
606 NS- nitrogen sulfide anion 1ΣC∞v
607 NS+ nitrogen sulfide cation 1ΣC∞v
608 PO Phosphorus monoxide 2ΠC∞v
609 PO- phosphorus monoxide anion 3ΣC∞v
610 PO+ phosphorus monoxide cation 1ΣC∞v
611 PS phosphorus sulfide 2ΣC∞v
612 PS- phosphorus monosulfide anion 3ΣC∞v
613 PS- phosphorus monosulfide anion 1ΣC∞v
614 PS+ phosphorus monosulfide cation 1ΣC∞v
615 VO Vanadium monoxide 4Σ- 
616 AsO Arsenic monoxide 2ΠC∞v
617 NSe Nitrogen monoselenide 2ΠC∞v
618 AsS Arsenic monosulfide 2ΠC∞v
619 PSe Phosphorus monoselenide 2ΠC∞v
620 AsSe Arsenic monoselenide 2ΠC∞v
621 O2 Oxygen diatomic 3ΣgD∞h
622 O2 Oxygen diatomic 1ΔgD∞h
623 O2- oxygen diatomic anion 2ΠD∞h
624 O2-- dioxygen dianion   
625 O2+ diatomic oxygen cation 2ΠgD∞h
626 SO Sulfur monoxide 3ΣC∞v
627 SO Sulfur monoxide 1ΣC∞v
628 SO- sulfur monoxide anion 2ΠC∞v
629 SO+ sulfur monoxide cation 2ΠC∞v
630 S2 Sulfur diatomic 3ΣgD∞h
631 S2 Sulfur diatomic 1ΣD∞h
632 S2- sulfur diatomic anion 2ΠD∞h
633 S2+ sulfur diatomic cation 2ΠD∞h
634 SeO Selenium monoxide 3ΣC∞v
635 SeO Selenium monoxide 1?C∞v
636 SeO- selenium monoxide anion 2ΠC∞v
637 SeO+ selenium monoxide cation 2ΠC∞v
638 SeS Selenium monosulfide 3ΣC∞v
639 SeS- selenium monosulfide anion 2ΠC∞v
640 SeS+ selenium monosulfide cation 2ΠC∞v
641 Se2 Selenium diatomic 3ΣgD∞h
642 Se2 Selenium diatomic 1Σg+D∞h
643 Se2- selenium diatomic anion 2ΠD∞h
644 Se2+ selenium diatomic cation 2ΠgD∞h
645 LiOH lithium hydroxide 1ΣC∞v
646 NaOH sodium hydroxide 1ΣC∞v
647 KOH Potassium hydroxide 1ΣC∞v
648 BeOH beryllium monohydroxide 2A'Cs
649 BeOH beryllium monohydroxide 2ΣC∞v
650 MgOH magnesium hydroxide 2A'Cs
651 CaOH Calcium monohydroxide 2Σ+C∞v
652 HBO Boron hydride oxide 1ΣC∞v
653 HBS hydrogen boron sulfide 1ΣC∞v
654 COH Hydroxymethylidyne   
655 COH+ Carbon Monoxide, protonated 1ΣC∞v
656 HCO Formyl radical 2A'Cs
657 HCO- formyl anion 1A'Cs
658 HCO+ Formyl cation 1ΣC∞v
659 HCS Thioformyl radical 2A'Cs
660 HCS- Thioformyl anion 1A'Cs
661 HCS+ Thioformyl cation 1ΣC∞v
662 HNO Nitrosyl hydride 1A'Cs
663 HNO- Nitrosyl hydride anion 2A"Cs
664 HNO+ Nitrosyl hydride cation 2A'Cs
665 NOH Hydroxyimidogen 3A"Cs
666 NOH+ O-protonated nitric oxide 2A'Cs
667 HNS Sulfur imide 1A'Cs
668 HNS- Sulfur imide anion 2ACs
669 HO2 Hydroperoxy radical 2A"Cs
670 HO2- Hydroperoxy anion 1A'Cs
671 HO2+ Hydroperoxy cation 3A"Cs
672 HO2+ Hydroperoxy cation 1A'Cs
673 HSO+ Sulfur Monoxide, S-protonated   
674 SOH Sulfur Hydroxide   
675 SOH+ Sulfur Monoxide, protonated   
676 HS2 Thiosulfeno radical 2A"Cs
677 H2CO Formaldehyde 1A1C2v
678 H2CO- formaldehyde anion 2A'Cs
679 H2CO- formaldehyde anion   
680 H2CO+ formaldehyde cation 2B2C2v
681 HOCH hydroxycarbene 1A'CS trans
682 HOCH hydroxycarbene 1A'CS cis
683 H2CS Thioformaldehyde 1A1C2v
684 H2CS- thioformaldehyde anion   
685 H2CS- thioformaldehyde anion   
686 H2CS+ thioformaldehyde cation 2B2C2v
687 H2CSe Selenoformaldehyde   
688 H2NO nitroxide 2B1C2v
689 H2NO nitroxide 2A'Cs
690 H2O2 Hydrogen peroxide 1AC2
691 H2O2 Hydrogen peroxide 1AgC2h
692 H2O2+ Hydrogen peroxide cation 2BgC2h
693 H2O2+ Hydrogen peroxide cation 2A1C2v
694 H2OO water oxide   
695 HOSH hydrogen thioperoxide   
696 H2S2 Disulfane 1AC2
697 H2S2+ hydrogen disulfide cation 2BgC2h
698 H2Se2 hydrogen diselenide   
699 CH2OH Hydroxymethyl radical 2AC1
700 CH2OH+ hydroxymethyl cation 1A'Cs
701 CH3O Methoxy radical 2A'C1
702 CH3O- methoxy anion 1A1C3v
703 CH3O+ Methoxy cation 3A1C3v
704 CH3S thiomethoxy 2A'C3v
705 H2CSH+ Thioformaldehyde, protonated 1A'Cs
706 NH2OH hydroxylamine 1A'Cs
707 NH2OH+ Hydroxylamine cation   
708 NH3O Ammonia Oxide 1A1C3v
709 H2POH Phosphinous acid 1A1'CS trans
710 H2POH Phosphinous acid 1A1'CS cis
711 H3PO Phosphine oxide 1A1C3v
712 NH2SH Thiohydroxylamine   
713 NH2SH Thiohydroxylamine   
714 NH3S sulfidoazane   
715 H3O2+ hydrogen peroxide, protonated 1A'Cs
716 CH3OH Methyl alcohol 1A'Cs
717 CH3OH- Methyl alcohol anion 2A'Cs
718 CH3OH- Methyl alcohol anion 2A'CS eclipsed
719 CH3OH+ Methyl alcohol cation 2A"Cs
720 CH3OH+ Methyl alcohol cation 2AC1
721 CH3SH Methanethiol 1A'Cs
722 CH3SH+ Methanethiol cation 2A"Cs
723 SiH3OH silanol   
724 CH3SeH Methane selenol 1A'Cs
725 NH2OH2+ protonated hydroxylamine   
726 NH3OH+ N-protonated hydroxylamine   
727 H2OH2O water dimer 1A'Cs
728 CH3OH2+ Methanol, protonated 1A'Cs
729 CH3SH2+ protonated methylsulfide 1A'Cs
730 H5O2+ Dihydroxonium ion 1AC2
731 LiF lithium fluoride 1ΣC∞v
732 LiCl lithium chloride 1ΣC∞v
733 LiCl- lithium chloride anion 2ΣC∞v
734 LiCl+ lithium chloride cation 2ΠC∞v
735 NaF sodium fluoride 1ΣC∞v
736 NaF- sodium fluoride anion 2ΣC∞v
737 NaF+ sodium fluoride cation 2ΣC∞v
738 KF Potassium Fluoride 1ΣC∞v
739 NaCl Sodium Chloride 1ΣC∞v
740 NaCl- sodium chloride anion 2ΣC∞v
741 NaCl+ sodium chloride cation 2ΠC∞v
742 KCl Potassium Chloride 1ΣC∞v
743 CuF Copper monofluoride 1ΣC∞v
744 LiBr Lithium Bromide 1ΣC∞v
745 LiBr- lithium bromide anion 2ΣC∞v
746 LiBr+ lithium bromide cation 2ΠC∞v
747 CuCl Copper monochloride 1ΣC∞v
748 NaBr Sodium Bromide 1ΣC∞v
749 NaBr- sodium bromide anion 2ΣC∞v
750 NaBr+ sodium bromide cation 2ΠC∞v
751 KBr Potassium Bromide 1ΣC∞v
752 LiF- lithium fluoride anion 2ΣC∞v
753 LiF+ lithium fluoride cation 2ΠC∞v
754 BeF Beryllium monofluoride 2ΣC∞v
755 BeF- Beryllium monofluoride anion 1ΣC∞v
756 BeF+ Beryllium monofluoride cation 1ΣC∞v
757 BeCl beryllium monochloride 2ΣC∞v
758 MgF Magnesium monofluoride 2ΣC∞v
759 MgF- magnesium fluoride anion 1ΣC∞v
760 MgF+ magnesium fluoride cation 1ΣC∞v
761 CaF Calcium monofluoride 2ΣC∞v
762 MgCl magnesium monochloride 2ΣC∞v
763 MgCl- magnesium monochloride anion 1ΣC∞v
764 MgCl+ magnesium monochloride cation 1ΣC∞v
765 CaCl calcium monochloride 2ΣC∞v
766 TiCl Titanium Monochloride 4ΣC∞v
767 ZnF Zinc monofluoride 2ΣC∞v
768 ZnCl Zinc monochloride 2ΣC∞v
769 CaBr Calcium monobromide   
770 BeCl- beryllium monochloride anion 1ΣC∞v
771 BeCl+ beryllium monochloride cation 1ΣC∞v
772 BF Boron monofluoride 1ΣC∞v
773 BF- Boron monofluoride anion 2ΠC∞v
774 BF+ Boron monofluoride cation 2ΣC∞v
775 AlF Aluminum monofluoride 1Σ+C∞v
776 AlF- Aluminum monofluoride anion 2ΠC∞v
777 AlF+ Aluminum monofluoride cation 2ΣC∞v
778 BCl boron monochloride 1ΣC∞v
779 BCl- boron monochloride anion 2ΠC∞v
780 BCl+ boron monochloride cation 2ΣC∞v
781 AlCl Aluminum monochloride 1ΣC∞v
782 AlCl- aluminum monochloride anion 2ΠC∞v
783 AlCl+ aluminum monochloride cation 2ΣC∞v
784 ScF Scandium monofluoride 1ΣC∞v
785 BBr Boron monobromide 1ΣC∞v
786 GaF Gallium monofluoride 1ΣC∞v
787 GaF+ Gallium monofluoride cation 2ΣC∞v
788 AlBr Aluminum monobromide   
789 GaCl Gallium monochloride 1ΣGC∞v
790 GaCl+ Gallium monochloride cation 2ΣC∞v
791 GaBr Gallium monobromide   
792 CF Fluoromethylidyne 2ΠC∞v
793 CF- carbon monofluoride anion 3ΣC∞v
794 CF- carbon monofluoride anion 1ΣC∞v
795 CF+ carbon monofluoride cation 1ΣC∞v
796 CCl carbon monochloride 2ΠC∞v
797 CCl- carbon monochloride anion 3ΣC∞v
798 CCl+ carbon monochloride cation 1ΣC∞v
799 SiF silicon monofluoride 2ΠC∞v
800 SiF- silicon monofluoride anion 3ΣC∞v
801 SiF+ silicon monofluoride cation 1ΣC∞v
802 SiCl Clorosilylidyne 2ΠC∞v
803 SiCl- silicon monochloride anion 3ΣC∞v
804 SiCl+ silicon monochloride cation 1ΣC∞v
805 CBr Carbon monobromide 2ΠC∞v
806 GeF Germanium monofluoride 2ΠC∞v
807 GeF+ Germanium monofluoride cation 1ΣC∞v
808 GeCl Germanium monochloride 2ΠC∞v
809 GeCl+ Germanium monochloride cation   
810 SiBr Silicon monobromide 2ΠC∞v
811 SiBr+ Silicon monobromide cation   
812 NF nitrogen fluoride 3ΣC∞v
813 NF nitrogen fluoride 1ΣC∞v
814 NF- nitrogen monofluorine anion 2ΠC∞v
815 NF+ nitrogen monofluoirde cation 2ΠC∞v
816 NCl nitrogen monochloride 3ΣC∞v
817 NCl nitrogen monochloride 1ΣC∞v
818 NCl- nitrogen monochloride anion 2ΠC∞v
819 NCl+ nitrogen monochloride cation 2ΠC∞v
820 PF phosphorus monofluoride 3ΣC∞v
821 PF phosphorus monofluoride 1ΔC∞v
822 PF- phosphorus monofluoride anion 2ΠC∞v
823 PF+ phosphorus monofluoride cation 2ΠC∞v
824 PCl phosphorus chloride 3ΣC∞v
825 PCl phosphorus chloride 1ΣC∞v
826 PCl- phosphorus monochloride anion 2ΠC∞v
827 PCl+ phosphorus monochloride cation 2ΠC∞v
828 AsF Arsenic monofluoride 3ΣC∞v
829 AsF Arsenic monofluoride 1ΔC∞v
830 NBr nitrogen monobromide 3Σ-C∞v
831 AsCl Arsenic monochloride 3ΣC∞v
832 PBr Phosphorus monobromide   
833 FO Oxygen monofluoride 2ΠC∞v
834 FO- flourine oxide anion 1ΣC∞v
835 FO+ fluorine monoxide cation 3ΣC∞v
836 ClO Monochlorine monoxide 2ΠC∞v
837 ClO- chlorine monoxide anion 1ΣC∞v
838 ClO+ chlorine monoxide cation 3ΣC∞v
839 ClO+ chlorine monoxide cation 1ΣC∞v
840 SF Monosulfur monofluoride 2ΠC∞v
841 SF- sulfur monofluoride anion 1ΣC∞v
842 SF+ sulfur monofluoride cation 3ΣC∞v
843 SF+ sulfur monofluoride cation 1ΣC∞v
844 SCl sulfur monochloride 2ΠC∞v
845 SCl- sulfur monochloride anion 1ΣC∞v
846 SCl+ sulfur monochloride cation 3ΣgC∞v
847 SCl+ sulfur monochloride cation 1ΣC∞v
848 BrO Bromine monoxide 2ΠC∞v
849 BrO- Bromine monoxide anion 1ΣC∞v
850 BrO+ Bromine monoxide cation   
851 SeF Selenium monofluoride 2ΠC∞v
852 SBr Sulfur monobromide radical   
853 SBr+ Sulfur monobromide cation   
854 SeCl Selenium monochloride 2ΠC∞v
855 SeBr Selenium monobromide   
856 BrCl Bromine monochloride 1ΣC∞v
857 F2 Fluorine diatomic 1ΣgD∞h
858 F2- flourine diatomic anion 2ΣuD∞h
859 F2+ flourine diatomic cation 2ΠgD∞h
860 ClF Chlorine monofluoride 1Σ+C∞v
861 ClF- clorine monofluoride anion 2ΣC∞v
862 ClF+ clorine monofluoride cation 2ΠC∞v
863 Cl2 Chlorine diatomic 1ΣgD∞h
864 Cl2- chlorine diatomic anion 2ΣuD∞h
865 Cl2+ chlorine diatomic cation 2ΠgD∞h
866 BrF Bromine monofluoride 1ΣC∞v
867 BrF- bromine fluoride anion 2ΣC∞v
868 BrF+ bromine fluoride cation 2ΠC∞v
869 BrCl- bromine chloride anion 2ΣC∞v
870 BrCl+ bromine chloride cation 2ΠC∞v
871 Br2 Bromine diatomic 1ΣgD∞h
872 Br2- bromine diatomic anion 2ΣuD∞h
873 Br2+ bromine diatomic cation 2ΠgD∞h
874 HCF Fluoromethylene 1A'Cs
875 HCF Fluoromethylene 3A"Cs
876 HCCl Chloromethylene 1A'Cs
877 HCCl Chloromethylene 3A"Cs
878 HSiF fluorosilylene   
879 HSiCl Chlorosilylene   
880 HSiBr monobromosilylene   
881 CHBr bromomethylene 1A'Cs
882 CHBr bromomethylene 3A"Cs
883 HOF Hypofluorous acid 1A'Cs
884 DOCl Hypochlorous acid-d 1A'Cs
885 HOCl hypochlorous acid 1A'Cs
886 HOCl+ hypochlorous acid cation   
887 HOBr Hypobromous acid 1A'Cs
888 HOBr+ Hypobromous acid cation 2A"Cs
889 F2H+ Fluorine, protonated 1A'Cs
890 FHF- Hydrogen difluoride anion 1ΣgD∞h
891 ClFH+ Chlorine fluoride, F-protonated   
892 FClH+ Chlorine fluoride, Cl-protonated   
893 Cl2H+ Chlorine, protonated 1A'Cs
894 CH2Br bromomethyl radical 2A'Cs
895 CH2Br bromomethyl radical   
896 CH2F fluoromethyl radical 2ACs
897 CH2F+ fluoromethyl cation   
898 CH2Cl+ chloromethyl cation   
899 CH2Cl chloromethyl radical 2A'Cs
900 CH2Cl chloromethyl radical 2B1C2v
901 NH2F monofluoroamine 1A'Cs
902 NH2Cl chloramine 1A'Cs
903 H2F2 Hydrogen fluoride dimer 1AgCs
904 CH3F+ methyl fluoride cation   
905 CD3F methylfluoride-d3 1A1C3v
906 CH3F Methyl fluoride 1A1C3v
907 CD3Cl methyl chloride d3 1A1C3v
908 CH3Cl Methyl chloride 1A1C3v
909 CH3Cl+ Methyl chloride cation   
910 SiH3F monofluorosilane 1A1C3v
911 SiH3Cl chlorosilane 1A1C1
912 CH3Br methyl bromide 1A1C3v
913 GeH3F monofluorogermane   
914 GeH3Cl monochlorogermane   
915 SiH3Br bromosilane 1A1C3v
916 NH3Cl+ protonated monochloroammonia   
917 CH3ClH+ methyl chloride, protonated   
918 NH4Cl Ammonium chloride   
919 LiNe+ Lithium Neon cation   
920 Ne2 Neon diatomic 1ΣgD∞h
921 Ne2+ Neon diatomic cation 2ΣuD∞h
922 Ar2 Argon diatomic 1SgD∞h
923 Ar2+ Argon diatomic cation 2ΣuD∞h
924 Li3 Lithium trimer 2B2C2v
925 Li3+ Lithium trimer cation 1A1'D3h
926 C3 carbon trimer 1ΣgD∞h
927 C3 carbon trimer 1A1C2v
928 C3+ carbon trimer cation 2ΣuD∞h
929 SiC2 Silicon dicarbide   
930 C3H3 cyclopropenyl radical 2A'Cs
931 C3H3 Propargyl radical 2B1Cs
932 C3H3- Propargyl anion 1A'Cs
933 C3H3+ cyclopropenyl cation 1A1D3h
934 C3H3+ Propargyl cation 1A1C2v
935 C3H4 cyclopropene 1A1C2v
936 CH2CCH2 allene 1A1D2d
937 CH3CCH propyne 1A'C3v
938 C3H5 Allyl radical 2A2C2v
939 C3H5+ Allyl cation 1A1C2v
940 CH3CHCH 1-propenyl radical 2A'Cs
941 Zn(CH3)2 dimethyl zinc 1A1'D3h
942 C3H6 Cyclopropane 1A1'D3h
943 CH2CHCH3 Propene 1A'Cs
944 C3H7 n-Propyl radical 2A"C1
945 C3H7+ cyclopropane, protonated   
946 CH3CHCH3 Isopropyl radical 2AC2
947 CH3CHCH3+ Isopropyl cation 1AC2
948 C3H8 Propane 1A1C2v
949 SiH2(CH3)2 dimethylsilane 1A1C2v
950 Si3H8 trisilane   
951 LiCN lithium cyanide 1ΣC*V LiCN
952 LiCN lithium cyanide 1A'Cs
953 LiCN lithium cyanide 1ΣC*V LiNC
954 NaCN Sodium Cyanide 1ΣC∞v
955 NaCN Sodium Cyanide 1ACs
956 NaCN Sodium Cyanide 1ΣC∞v
957 KCN Potassium cyanide 1ΣC∞v
958 KCN Potassium cyanide 1ΣC∞v
959 KCN Potassium cyanide 1A'Cs
960 ZnCN Zinc monocyanide 2ΣC∞v
961 ZnNC Zinc isocyanide 2ΣC∞v
962 AlCN Aluminum monocyanide   
963 AlNC Aluminum isocyanide   
964 CN2 3H-Diazirin-3-ylidene 1A1C2v
965 CNN Diazocarbene   
966 NCN Cyanoimidogen 3ΣgD∞h
967 NCN Cyanoimidogen 1ΣgD∞h
968 N3 azide radical 2ΠgD∞h
969 N3- azide anion 1ΣGD∞h
970 N3+ azide cation 3ΣgD∞h
971 N3+ azide cation 3ΣC∞v
972 HCCN cyanomethylene 3A"Cs
973 HCCN cyanomethylene 3ΣC∞v
974 HCCN cyanomethylene   
975 HN3 hydrogen azide 1A'Cs
976 HN3+ Hydrazoic acid cation   
977 HNCNH diiminomethane 1AC2
978 CH2N2 diazirine 1A1C2v
979 CH2NN diazomethane 1A1C2v
980 NH2CN cyanamide 1A'Cs
981 NH2CN cyanamide 1A1C2v
982 HNNNH+ 1,2-Triazadienium   
983 NH2NN+ hydrazoic acid, protonated   
984 CH3CN Acetonitrile 1A1C3v
985 CH3CN- acetonitrile anion 2EC3v
986 CH3CN- acetonitrile anion 2A'Cs
987 CH3CN+ Acetonitrile cation 2EC3v
988 CH3CN+ Acetonitrile cation 2A"Cs
989 CH3NC methyl isocyanide 1A1C3v
990 CHNCH2 2H-Azirine   
991 CHNHCH 1H-Azirine   
992 H2CCNH Ethenimine   
993 H2CNCH methyleneaminomethylene   
994 HCCNH2 Ethynamine   
995 HCNCH2+ 2H-Azirine cation   
996 HNCNH2+ diiminomethane, protonated 1A'Cs
997 NCNH3+ Cyanamide, protonated 1A1C3v
998 NH2CNH+ cyanamide, cn protonated   
999 NH3CN+ cyanamide, amine protonated   
1000 CH2CHNH vinylazine 2A"CS cis
1001 CH2CHNH vinylazine 2A"CS trans
1002 CH3CHN methylmethaniminyl radical 2A'Cs
1003 NHCHNH2 aminomethanimine 1AC1
1004 C2H5N Aziridine 1A'C1
1005 CH2CHNH2 aminoethene 1AC1
1006 CH2NCH3 N-methylmethanimine 1A'Cs
1007 CH3CHNH ethanimine 1A'CS NH up
1008 CH3CHNH ethanimine 1A'CS NH down
1009 C2H5NH+ Protonated Aziridine 1A1C2v
1010 C2H6N+ aziridine, protonated 1A1C2v
1011 NH2CH2NH2 diaminomethane 1A1C2v
1012 CH3CH2NH2 Ethylamine 1A'Cs
1013 CH3CH2NH2 Ethylamine   
1014 CH3NHCH3 Dimethylamine 1A'Cs
1015 CH3PHCH3 dimethylphosphine 1A'Cs
1016 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1017 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1018 Li2O dilithium oxide 1ΣgD∞h
1019 Li2O+ dilithium oxide cation 2ΠD∞h
1020 Li2S dilithium sulfide 1ΣGD∞h
1021 Li2S dilithium sulfide 1A1C2v
1022 Na2O disodium monoxide 1ΣgLinear
1023 Na2O disodium monoxide 1A1C2v
1024 Na2S Sodium sulfide   
1025 Na2S Sodium sulfide   
1026 LiO2 Lithium dioxide   
1027 NaO2 Sodium superoxide   
1028 CCO Dicarbon monoxide 3ΣC∞v
1029 CCO Dicarbon monoxide 1ΠC∞v
1030 CNO- fulminate 1ΣC∞v
1031 NCO isocyanato radical 2ΠC∞v
1032 NCO- cyanate 1ΣC∞v
1033 SCN thiocyanato radical 2ΠC∞v
1034 SCN- thiocyanide anion 1ΣC∞v
1035 BO2 Boron dioxide 2A'D∞h
1036 BO2- Boron dioxide anion 1ΣgD∞h
1037 BO2+ Boron dioxide cation 3ΣgD∞h
1038 N2O Nitrous oxide 1ΣC∞v
1039 N2O- Nitrous oxide anion 2A'Cs
1040 N2O+ Nitrous oxide cation 2ΠC∞v
1041 NNS Nitrogen sulfide 1ΣC∞v
1042 PPO Phosphorus oxide phosphide 1ΣC∞v
1043 CO2 Carbon dioxide 1ΣgD∞h
1044 CO2- Carbon dioxide anion 2A1C2v
1045 CO2+ Carbon dioxide cation 2ΠgD∞h
1046 CO2+ Carbon dioxide cation 2ΠC∞v
1047 OCS Carbonyl sulfide 1ΣC∞v
1048 OCS+ Carbonyl sulfide cation 2ΠC∞v
1049 SiO2 silicon dioxide 1ΣgD∞h
1050 CS2 Carbon disulfide 1ΣgD∞h
1051 CS2- Carbon disulfide anion 2A1C2v
1052 CS2+ Carbon disulfide cation 2ΠD∞h
1053 TiO2 Titanium dioxide 1A1C2v
1054 SiS2 Silicon disulfide 1ΣGD∞h
1055 GeO2 Germanium dioxide 1ΣgD∞h
1056 OCSe Carbonyl selenide 1ΣC∞v
1057 SCSe Carbon sulfide selenide   
1058 GeS2 Germanium disulfide 1ΣGD∞h
1059 CSe2 Carbon diselenide 1A1D∞h
1060 NO2 Nitrogen dioxide 2A1C2v
1061 NO2- Nitrogen dioxide anion 1A1C2v
1062 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1063 NSO sulfinyl amidogen   
1064 PO2 Phosphorus dioxide 2A1C2v
1065 PO2- Phosphorus dioxide anion 1A1C2v
1066 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1067 SNO Nitrogen oxide sulfide   
1068 AsO2 Aresenic dioxide 2A1C2v
1069 O3 Ozone 1A1Cs
1070 O3- Ozone anion 2B1C2v
1071 O3+ Ozone cation 2A1C2v
1072 SO2 Sulfur dioxide 1A1C2v
1073 SO2- Sulfur dioxide anion 2B1C2v
1074 SO2+ Sulfur dioxide cation 2A1C2v
1075 SSO Disulfur monoxide 1A'Cs
1076 S3 Sulfur trimer 1A1C2v
1077 S3 Sulfur trimer   
1078 S3- Sulfur trimer anion 2B1C2v
1079 S3+ Sulfur trimer cation 2B2C2v
1080 SeO2 Selenium dioxide 1A1C2v
1081 SeO2+ Selenium dioxide cation 2A1C2v
1082 HCCO ketenyl radical 2ΠC∞v
1083 HCCO ketenyl radical 2A"Cs
1084 HCNO fulminic acid 1ΣC∞v
1085 HCNO fulminic acid 1A'Cs
1086 HNCO Isocyanic acid 1A'Cs
1087 HOCN cyanic acid 1A'Cs
1088 HNCS Isothiocyanic acid   
1089 HSCN thiocyanic acid 1A'Cs
1090 HCO2- formate anion 1A1C2v
1091 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1092 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1093 HCOO formate neutral radical 2A'Cs
1094 HOCO Hydrocarboxyl radical 1A'cis
1095 HOCO Hydrocarboxyl radical 1A'trans
1096 HOCO+ Hydrocarboxyl cation 1A'Cs
1097 HNO2 Nitrous acid 1A'Cs
1098 HNO2+ nitrous acid cation 2A'Cs
1099 O3H+ protonated ozone 1A'Cs
1100 O3H+ protonated ozone   
1101 SO2H+ protonated sulfur dioxide 1A'Cs
1102 C2H2O Oxirene 1A1C2v
1103 CH2CO Ketene 1A1C2v
1104 CH2CO+ Ketene cation 2B1C2v
1105 HCCOH ethynol 1A'Cs
1106 CH2CS Thioketene   
1107 Be(OH)2 Beryllium hydroxide   
1108 Be(OH)2 Beryllium hydroxide   
1109 Mg(OH)2 Magnesium dihydroxide 1AC2
1110 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1111 NH2NO Nitrosamide 1AC1
1112 CH2O2 Dioxirane 1A1C2v
1113 H2COO Dioxymethyl radical 2A'Cs
1114 H2COO+ dioxymethyl cation 2A'Cs
1115 HCOOH Formic acid 1A'Cs
1116 HCOOH Formic acid   
1117 H2O3 Hydrogen trioxide 1AC2
1118 HSSSH trisulfane 1AC2
1119 HSSSH trisulfane 1A'Cs
1120 NaOCH3 Sodium methoxide 1A1C3v
1121 CH2BOH hydroxy(methylene)borane 1A'Cs
1122 BH3CO Borane carbonyl 1A1C3v
1123 CH3BO Borane, methyloxo- 1A1C3v
1124 CH2CHO Vinyloxy radical 2A"Cs
1125 CH2COH+ ketene, protonated   
1126 CH3CO Acetyl radical 2A'Cs
1127 CH3CO+ acetyl cation 1A1C3v
1128 CH2NOH formaldoxime 1A'Cs
1129 CH3NO nitrosomethane 1A'Cs
1130 CHONH2 formamide 1A'Planar
1131 CHONH2 formamide 1ANon-Planar
1132 CNOH3 1,2-oxaziridine 1AC1
1133 HOCHNH hydroxymethylimine 1A'CS H all up
1134 HOCHNH hydroxymethylimine 1A'CS OH down
1135 HOCHNH hydroxymethylimine 1A'CS CH up
1136 CHSNH2 thioformamide   
1137 NHCHSH Methanimidothioic acid   
1138 CH2OOH CH2OOH radical 2AC1
1139 CH3OO methylperoxy radical 2A"Cs
1140 CH3OO- methylperoxy anion 1A'Cs
1141 CH3OO+ methylperoxy cation 1A'Cs
1142 C2H4O Ethylene oxide 1A1C2v
1143 C2H4O+ ethylene oxide cation   
1144 CH2CHOH ethenol 1A'Cs
1145 CH3CHO Acetaldehyde 1A'Cs
1146 CH3CHO+ acetaldehyde cation   
1147 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1148 C2H4S Thiirane 1A1C2v
1149 CH2CHSH Ethenethiol   
1150 CH3CHS Thioacetaldehyde 1A'C1
1151 H2CONH2+ protonated formamide 1A'Cs
1152 NH2CHOH+ Formamide, O-protonated   
1153 CH2(OH)2 methanediol 1AC2
1154 CH3SSH Hydrogen methyl disulfide   
1155 HSCH2SH Methanedithiol   
1156 C2H4OH+ ethylene oxide, protonated 1A'Cs
1157 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1158 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1159 CH3CH2O Ethoxy radical 2A'Cs
1160 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1161 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1162 CH3OCH2 methoxymethyl radical 2AC1
1163 NH2CH2OH aminomethanol   
1164 CH3CH2OH Ethanol 1A'Cs
1165 CH3OCH3 Dimethyl ether 1A1C2v
1166 CH3CH2SH ethanethiol 1A'Cs
1167 CH3CH2SH ethanethiol 1AC1
1168 CH3SCH3 Dimethyl sulfide 1A1C2v
1169 CH3SCH3+ dimethyl sulfide cation   
1170 CH3SeCH3 dimethylselenide 1A1C2v
1171 CuF2 Copper difluoride 2ΠgD∞h
1172 ZnF2 Zinc difluoride 1ΣGD∞h
1173 CNF iso cyanogen fluoride 1ΣC∞v
1174 FCN Cyanogen fluoride 1ΣC∞v
1175 ClCN chlorocyanogen 1ΣC∞v
1176 BrCN Cyanogen bromide 1ΣC∞v
1177 FBO Boron monofluoride monoxide   
1178 BeF2 Beryllium fluoride 1ΣgD∞h
1179 MgF2 Magnesium fluoride 1ΣgD∞h
1180 BeCl2 Beryllium chloride 1ΣgD∞h
1181 CaCl2 Calcium Chloride 1ΣgD∞h
1182 ZnCl2 Zinc dichloride 1ΣGD∞h
1183 BeBr2 Beryllium bromide   
1184 CaBr2 Calcium dibromide   
1185 CaF2 Calcium difluoride 1ΣgC2v
1186 FCO Carbonyl fluoride 2A'Cs
1187 FCO+ Carbonyl fluoride cation 1ΣC∞v
1188 ClCO carbonyl monochloride 2A'Cs
1189 BF2 Boron difluoride radical 2A1C2v
1190 FNO Nitrosyl fluoride 1A'Cs
1191 ClNO Nitrosyl chloride 1A'Cs
1192 FNS Thionitrosyl fluoride 1A'Cs
1193 FSN Thiazyl fluoride 1A'Cs
1194 OPCl Phosphorus oxychloride   
1195 BrNO Nitrosyl bromide 1A'Cs
1196 CF2 Difluoromethylene 1A1D∞h
1197 CF2 Difluoromethylene 3B1C2v
1198 CF2- Difluoromethylene anion 2B1C2v
1199 CF2+ Difluoromethylene cation 2A1C2v
1200 CFCl chlorofluoromethylene 1A'Cs
1201 SiF2 Silicon difluoride 1A1C2v
1202 SiF2 Silicon difluoride 3B1C2v
1203 SiF2+ Silicon difluoride cation 2A1C2v
1204 CCl2 dichloromethylene 1A1C2v
1205 CCl2- dichloromethylene anion 2B1C2v
1206 CCl2+ dichloromethylene cation 2A1C2v
1207 SiCl2 Dichlorosilylene 1A1C2v
1208 GeF2 Germanium difluoride 1A1C2v
1209 GeCl2 Germanium dichloride 1A1C2v
1210 CBr2 dibromomethylene 1A1C2v
1211 CBr2 dibromomethylene 3B1C2v
1212 FOO Dioxygen monofluoride radical 2A"Cs
1213 FOO+ Fluorine dioxide cation   
1214 ClOO chloroperoxy radical 2A"Cs
1215 ClOO+ chloroperoxy cation 1A'Cs
1216 OClO Chlorine dioxide 2B1D∞h
1217 OClO- Chlorine dioxide anion 1A'Cs
1218 OClO+ Chlorine dioxide cation 1A1C2v
1219 ClSO Sulfur chloride oxide 2A"Cs
1220 ClS2 Sulfur chloride 2A"Cs
1221 BrOO Bromine dioxide   
1222 OBrO Bromine dioxide radical 2B1C2v
1223 NF2 Difluoroamino radical 2B1C2v
1224 NF2+ Difluoroamino cation 1A1C2v
1225 PF2 Phosphorus difluoride   
1226 PF2+ Phosphorus difluoride cation   
1227 FClO chlorosyl fluoride 1A'Cs
1228 F2O Difluorine monoxide 1A1C2v
1229 ClOF Chlorine hypofluorite 1A'Cs
1230 SF2 sulfur difluoride 1A1C2v
1231 SF2- sulfur difluoride anion 2A'Cs
1232 SF2- sulfur difluoride anion 2ΠD∞h
1233 SF2+ sulfur difluoride cation 2B1C2v
1234 Cl2O Dichlorine monoxide 1A1C2v
1235 SCl2 Sulfur dichloride 1A1C2v
1236 SeF2 Selenium difluoride   
1237 BrOCl Bromine hypochlorite 1A'Cs
1238 SeCl2 Selenium Dichloride   
1239 SBr2 Sulfur dibromide   
1240 SeBr2 Selenium dibromide   
1241 BrOBr Bromine oxide 1A1C2v
1242 F3- trifluoride anion 1ΣgD∞h
1243 Cl3- trichloride anion 1ΣgD∞h
1244 Br3- tribromide anion   
1245 SFCl Sulfur chloride fluoride   
1246 HCCF Fluoroacetylene 1ΣC∞v
1247 HCCF+ fluoroacetylene cation 2ΠC∞v
1248 HCCCl Chloroacetylene 1ΣC∞v
1249 HCCBr bromoacetylene 1ΣC∞v
1250 HFCO formyl fluoride 1A'Cs
1251 HFCO+ formyl fluoride cation 2A'Cs
1252 COHCl Formyl chloride 1A'Cs
1253 COHBr Formyl bromide 1A'Cs
1254 BHF2 Difluoroborane 1A1C2v
1255 BHCl2 Borane, dichloro- 1A1C2v
1256 CHCl2 dichloromethyl radical 2B1C2v
1257 CHCl2 dichloromethyl radical 2A'Cs
1258 CHF2 difluoromethyl radical 2ACs
1259 CHF2+ difluoromethyl cation   
1260 CHFCl Chlorofluoromethyl radical   
1261 CHFCl+ Chlorofluoromethyl cation   
1262 CHCl2+ dichloromethyl cation   
1263 CHBr2 dibromomethyl radical   
1264 HOClO Chlorous acid 1AC1
1265 NHF2 difluoramine   
1266 NHCl2 dichloroamine   
1267 CH2F2 Methane, difluoro- 1A1C2v
1268 CH2FCl fluorochloromethane 1A'Cs
1269 SiH2F2 difluorosilane   
1270 CH2Cl2 Methylene chloride 1A1C2v
1271 CH2BrF Methane, bromofluoro- 1A'Cs
1272 CH2BrCl Methane, bromochloro- 1A'Cs
1273 CH2Br2 dibromomethane 1A1C2v
1274 SiH2Cl2 dichlorosilane 1A1C2v
1275 CH3MgBr Methyl Magnesium Bromide   
1276 CH2CHF Ethene, fluoro- 1A'Cs
1277 C2H3Cl Ethene, chloro- 1A'Cs
1278 CH2FOH fluoromethanol   
1279 CH3OCl methyl hypochlorite 1A'Cs
1280 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1281 CHClCH3 1-chloroethyl radical 2AC1
1282 C2H5F fluoroethane 1A'Cs
1283 CH3CH2Cl Ethyl chloride 1A'Cs
1284 C2H5Br Ethyl bromide 1A'Cs
1285 KrF2 Krypton difluoride 1ΣGD∞h
1286 B4H10 Tetraborane(10) 1A1C2v
1287 C4 Carbon tetramer 3ΣgD∞h
1288 C4 Carbon tetramer   
1289 C4+ Carbon tetramer cation 2ΠgD∞h
1290 C4H2 Diacetylene 1ΣgD∞h
1291 C4H2+ diacetlyene cation 2ΠgD∞h
1292 C2H3CCH 1-Buten-3-yne 1A'C1
1293 C4H4 Tetrahedrane   
1294 H2CCCCH2 Butatriene 1AgD2h
1295 C4H6 1-Methylcyclopropene 1AC1
1296 C4H6 Cyclobutene 1A1C2v
1297 C4H6 Methylenecyclopropane 1A1C2v
1298 CH2CCHCH3 1,2-Butadiene 1A'C1
1299 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1300 CH2CHCHCH2 1,3-Butadiene 1AC2
1301 CH3CCCH3 2-Butyne 1A1'D3h
1302 CHCCH2CH3 1-Butyne 1A'Cs
1303 CH3CHCHCH2 methylallyl radical 2A"Cs
1304 C4H8 methylcyclopropane 1A'Cs
1305 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1306 CH2CHCH2CH3 1-Butene 1AC1
1307 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1308 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1309 Al(CH3)3 trimethyl aluminum 1A'C3h
1310 C(CH3)3 Tert-butyl radical 2A"C3v
1311 CH2CH(CH3)2 Isobutyl radical 2A'C1
1312 CH3CHCH2CH3 2-Butyl radical 1AC1
1313 CH3CH(CH3)CH3 Isobutane 1A1C3v
1314 CH3CH2CH2CH3 Butane 1AgAnti
1315 CH3CH2CH2CH3 Butane 1AGauche
1316 Li3N trilithium nitride 1A'D3h
1317 Li3N trilithium nitride 1A1C3v
1318 C2N2 Cyanogen 1ΣgD∞h
1319 C2N2+ Cyanogen cation 2ΠgD∞h
1320 P4 Phosphorus tetramer 1A1Td
1321 As4 Arsenic tetramer 1A1Td
1322 HCCCN Cyanoacetylene 1ΣC∞v
1323 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1324 H2CNCN cyanamide, methylene   
1325 HNCCNH Ethenediimine   
1326 C3H3N acrylonitrile 1A'Cs
1327 C3H3N+ acrylonitrile cation 2A"Cs
1328 CH3N3 methyl azide 1A'Cs
1329 NH2CCNH2 Diaminoacetylene 1AC2
1330 NH2CCNH2 Diaminoacetylene 1A1D2d
1331 NH2CH2CN Aminoacetonitrile 1A'Cs
1332 CH3NHN2+ methyl azide, protonated 1AC1
1333 C2H5CN ethyl cyanide 1A'Cs
1334 CH5N3 Guanidine 1AC1
1335 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1336 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1337 H2NCHCHNH2 diaminoethylene   
1338 CH6N3+ guanidinium 1A1'D3h
1339 CH6N3+ guanidinium 1A1D3
1340 C3H7N Cyclopropylamine 1A'C1
1341 CH7N3 triaminomethane   
1342 C4H8 cyclobutane 1A1D2d
1343 C2H8N2 Ethylenediamine 1AgC2h
1344 CH3NHNHCH3 dimethyl hydrazine 1AC2
1345 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1346 N(CH3)3 Trimethylamine 1A1C3v
1347 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1348 P(CH3)3 trimethylphosphine 1A1C3v
1349 N(SiH3)3 trisilylamine   
1350 (CH3)3NH+ protonated trimethyl amine   
1351 C3H7NH3+ n-propylamine, protonated 1A'Cs
1352 Na2O2 disodium dioxide   
1353 K2O2 dipotassium dioxide   
1354 C3O Tricarbon monoxide 1ΣC∞v
1355 B2O2 Diboron dioxide 1ΣgD∞h
1356 ONNO NO dimer 1Agtrans C2H
1357 ONNO NO dimer 1A1cis C2V
1358 S2N2 Disulfur dinitride 1AGD2h
1359 CO3-- carbonate 1A1'D3h
1360 CS3-- Carbonotrithioate   
1361 NO3- nitrate anion 1A1'D3h
1362 NO3+ nitrogen trioxide cation 1A1C2v
1363 NO3+ nitrogen trioxide cation 1A1'D3h
1364 SO3 Sulfur trioxide 1A1'D3h
1365 SO3- Sulfur trioxide anion 2A1pyramidal
1366 SO3- Sulfur trioxide anion 2A2"planar
1367 SO3-- Sulfate dianion   
1368 SO3+ Sulfur trioxide cation 2A2'D3h
1369 SeO3 selenium trioxide 1A1'D3h
1370 S4 Sulfur tetramer   
1371 S4 Sulfur tetramer   
1372 S4 Sulfur tetramer   
1373 HCO3- bicarbonate anion   
1374 HNO3 Nitric acid 1A'Cs
1375 HSO3 Hydroxysulfonyl radical 2AC1
1376 NH2NO2 nitramide 1A'Cs
1377 C3H2O Propadienal   
1378 C3H2O Propadienal   
1379 C2H2O2 Ethanedial 1AgC2h
1380 H2CO3 Carbonic acid 1A1C2v
1381 H2NO3+ Nitric Acid, Protonated 1A1C2v
1382 H2SO3 Sulfurous acid 1A'Cs
1383 C2H3NO Nitrosoethylene   
1384 CH3NCO methylisocyante   
1385 HOCH2CN cyanomethanol   
1386 CH3COO- acetate anion 1A'eclipsed
1387 CH3NO2 Methane, nitro- 1A'Cs
1388 CH3ONO Methyl nitrite 1A'C1
1389 NH2COOH Carbamic acid 1A'Cs
1390 NH2COOH Carbamic acid 1AC1
1391 H3BO3 Boric acid 1A'C3h
1392 H3AlO3 Aluminum hydroxide   
1393 H3CO3+ carbonic acid, protonated 1A'C3h
1394 C3H4O allenol 1A'Cs
1395 C3H4O Cyclopropanone 1A1C2v
1396 CH2CHCHO Acrolein 1A'Cs
1397 CH2CHCHO Acrolein   
1398 NH2CONH2 Urea 1AC2
1399 NH2CONH2 Urea 1A'Cs
1400 NH2CONH2 Urea 1A1C2v
1401 NH2CSNH2 Thiourea 1AC2
1402 C2H4O2 1,3-dioxetane 1AgD2h
1403 CH3COOH Acetic acid 1A'Cs
1404 CH3OCHO methyl formate 1A'Cs
1405 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1406 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1407 NH3COOH+ protonated Carbamic acid 1A'Cs
1408 CH3COCH2 Acetonyl radical 2A"Cs
1409 CH2C(OH)NH2 1-amino vinyl alchohol   
1410 CH3C(OH)=NH Ethaninidic acid   
1411 CH3CHNOH Acetaldoxime 1A'CS trans
1412 CH3CHNOH Acetaldoxime 1A'CS cis
1413 CH3CONH2 Acetamide 1A'C1
1414 HCONHCH3 N-methylformamide 1A'CS cis
1415 HCONHCH3 N-methylformamide 1A'CS trans
1416 CH3CSNH2 Ethanethioamide   
1417 CH5N2O+ urea, N-protonated 1A'Cs
1418 H2NCOHNH2+ urea, protonated 1A'Cs
1419 C2H5OO ethylperoxy radical 2A'Cs
1420 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1421 C3H5OH Cyclopropanol 1AC1
1422 C3H6O 2-Propen-1-ol 1AC1
1423 C3H6O Acetone enol 1A'Cs
1424 C3H6O Oxetane 1A1C2v
1425 C3H6O Oxetane 1A'Cs
1426 C3H6O Propylene oxide 1AC1
1427 CH3CH2CHO Propanal 1A'Cs
1428 CH3COCH3 Acetone 1A1C2v
1429 CH3COCH3- acetone anion 2A'Cs
1430 C3H6S Thietane 1A'Cs
1431 C3H6S Thiirane, methyl- 1AC1
1432 CH3CSCH3 Thioacetone 1A1C2v
1433 C2H6O2 1,2-Ethanediol 1AgC2h
1434 CH3OOCH3 dimethylperoxide 1AgC2h
1435 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1436 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1437 CH3SSCH3 Disulfide, dimethyl 1AC2
1438 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1439 C3H7OH 1-Propanol 1A'Cs
1440 C3H7OH 1-Propanol   
1441 CH3CHOHCH3 Isopropyl alcohol 1AC1
1442 CH3OC2H5 Ethane, methoxy- 1A'Cs
1443 C3H7SH 1-Propanethiol 1A'Cs
1444 CH3CHSHCH3 2-Propanethiol 1A'Cs
1445 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1446 Li2F2 Lithium fluoride dimer   
1447 Na2Cl2 Disodium dichloride 1AgC2h
1448 C2F2 difluoroacetylene 1ΣgD∞h
1449 C2Cl2 dichloroacetylene 1ΣgC2h
1450 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1451 FNO2 Nitryl fluoride 1A1C2v
1452 FONO Nitrosyl hypofluorite 1A'CS cis
1453 ClNO2 Nitryl chloride 1A1C2v
1454 ClONO chlorine nitrite 1A'CS cis
1455 BrONO Bromine nitrite 1A'CS trans
1456 N2F2 (Z)-Difluorodiazene 1A1C2v
1457 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1458 CF2O Carbonic difluoride 1A1C2v
1459 CF2O+ Carbonic difluoride cation   
1460 COFCl Carbonic chloride fluoride 1A'Cs
1461 CCl2O Phosgene 1A1C2v
1462 Cl2CS Thiophosgene 1A1C2v
1463 COBr2 Carbonic dibromide 1A1C2v
1464 BF3 Borane, trifluoro- 1A'D3h
1465 BF3- Borane, trifluoro- anion 2A1D3h
1466 BF3- Borane, trifluoro- anion 2A1C3v
1467 BF3+ boron trifluoride cation 2A2'D3h
1468 BF3+ boron trifluoride cation 2B2C2v
1469 BF3+ boron trifluoride cation   
1470 AlF3 Aluminum trifluoride 1A1'D3h
1471 BClF2 Chlorodifluoroborane   
1472 AlF2Cl Aluminum chloride difluoride 1A1C2v
1473 ScF3 Scandium trifluoride 1A1'D3h
1474 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1475 BCl3 Borane, trichloro- 1A1'D3h
1476 BCl3+ Boron Trichloride cation   
1477 GaF3 Gallium trifluoride 1A1'D3h
1478 AlCl3 Aluminum trichloride 1A1'D3h
1479 GaCl3 Gallium trichloride 1A1'D3h
1480 BBr3 Boron tribromide 1A1'D3h
1481 ClO3- chlorate anion 1A1C3v
1482 CF3 Trifluoromethyl radical 2A1C3v
1483 CF3- Trifluoromethyl anion 1A1C3v
1484 CF3+ Trifluoromethyl cation 1A1'D3h
1485 CF2Cl difluorochloromethyl radical   
1486 SiF3 Silicon trifluoride radical 2A1C3v
1487 SiF3+ Silicon trifluoride cation 1A1'D3h
1488 CFCl2 dichlorofluoromethyl radical   
1489 CCl3 Trichloromethyl radical 2A1C3
1490 CCl3- Trichloromethyl anion 1A1C3v
1491 CCl3+ Trichloromethyl cation 1A1'D3h
1492 SiCl3 trichlorosilyl radical 2A1C3v
1493 SiCl3+ trichlorosilyl cation 1A1'D3h
1494 CBr3 tribromomethyl radical   
1495 FOOF Perfluoroperoxide 1AC2
1496 ClO2F Chloryl fluoride 1A'Cs
1497 F2SO Thionyl Fluoride 1A'Cs
1498 ClOOCl Dichlorine dioxide 1AC2
1499 FSSF Difluorodisulfane 1AC2
1500 S2F2 Thio-thionyl fluoride 1A'Cs
1501 SOCl2 thionyl chloride 1A'Cs
1502 SSCl2 Thiothionyl chloride   
1503 SeOCl2 selenium oxychloride 1A'Cs
1504 NF3 Nitrogen trifluoride 1A1C3v
1505 NF3- Nitrogen trifluoride anion 2A1C3v
1506 NF3- Nitrogen trifluoride anion 2ACs
1507 NF3+ Nitrogen trifluoride cation 2A1C3v
1508 PF3 Phosphorus trifluoride 1A1C3v
1509 NCl3 nitrogen trichloride 1A1C3v
1510 AsF3 Arsenic trifluoride 1A1C3v
1511 PCl3 Phosphorus trichloride 1A1C3v
1512 AsCl3 Arsenous trichloride 1A1C3v
1513 NBr3 Nitrogen Tribromide 1A1C3v
1514 PBr3 Phosphorus tribromide 1A1C3v
1515 ClSSCl Disulfur dichloride 1AC2
1516 SF3 Sulfur trifluoride 2A'Cs
1517 ClF3 Chlorine trifluoride 1A1'D3h
1518 ClF3 Chlorine trifluoride 1A1C2v
1519 BrF3 Bromine trifluoride 1A1C2v
1520 HClO3 Chloric Acid 1A'Cs
1521 HClO3 Chloric Acid 1AC1
1522 CHF3 Methane, trifluoro- 1A1C3v
1523 CHF2Cl difluorochloromethane 1A'Cs
1524 SiHF3 trifluorosilane   
1525 CHFCl2 fluorodichloromethane 1A'Cs
1526 CDCl3 trichloromethane-d 1A1C3v
1527 CHCl3 Chloroform 1A1C3v
1528 CHBrF2 Methane, bromodifluoro- 1A'Cs
1529 SiHCl3 Trichlorosilane 1A1C3v
1530 CHFClBr fluorochlorobromomethane 1AC1
1531 CHBrCl2 Methane, bromodichloro- 1A'Cs
1532 CHBr2F dibromofluoromethane   
1533 CHClBr2 Methane, dibromochloro- 1A'Cs
1534 CHBr3 bromoform 1A1C3v
1535 NF3H+ protonated nitrogen trifluoride 1A1C3v
1536 AsF3H+ Arsenic trifluoride, protonated   
1537 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1538 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1539 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1540 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1541 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1542 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1543 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1544 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1545 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1546 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1547 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1548 CH3COF Acetyl fluoride 1A'NULL
1549 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1550 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1551 CH3COCl Acetyl Chloride 1A'Cs
1552 C2H4F2 1,2-difluoroethane 1AgC2H anti
1553 C2H4F2 1,2-difluoroethane 1AC2 gauche
1554 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1555 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1556 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1557 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1558 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1559 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1560 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1561 CH2BrCH2Cl 1-bromo-2-chloroethane   
1562 CH2BrCH2Cl 1-bromo-2-chloroethane   
1563 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1564 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1565 CH2CHCH2F Allyl Fluoride   
1566 CH2CHCH2F Allyl Fluoride   
1567 CH3CHCHF trans-1-Fluoro-1-propene   
1568 C3H5Cl 1-Propene, 3-chloro- 1AC1
1569 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1570 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1571 CH2FCH2OH 2-fluoroethanol   
1572 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1573 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1574 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1575 CH2FCH2CH3 1-Fluoropropane   
1576 CH3CHFCH3 2-Fluoropropane 1A'Cs
1577 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1578 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1579 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1580 CH3CH2CH2Br n-propyl bromide 1A'Cs
1581 CH3CHBrCH3 i-propyl bromide 1A'Cs
1582 B5H9 pentaborane9   
1583 C5H4 pentatetraene   
1584 C5H5 cyclopentadienyl radical 2B1C2v
1585 C5H5- cylopentadienyl anion 1A1'D5h
1586 C5H6 1,3-Cyclopentadiene 1A1C2v
1587 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1588 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1589 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1590 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1591 C5H6 Cyclopropylacetylene 1A'C1
1592 C5H6 Propellane 1A1D3h
1593 C5H7 cyclopentenyl radical 2A2C2v
1594 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1595 C5H8 1,2-Pentadiene 1A'C1
1596 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1597 C5H8 1,3-Pentadiene, (E)- 1A'C1
1598 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1599 C5H8 1-pentyne 1A'Cs
1600 C5H8 2,3-Pentadiene 1AC1
1601 C5H8 Bicyclo[1.1.1]pentane   
1602 C5H8 Cyclobutane, methylene- 1A'Cs
1603 C5H8 Cyclopentene 1A'Cs
1604 C5H8 Ethenylcyclopropane 1A'Cs
1605 C5H10 1-Butene, 2-methyl- 1AC1
1606 C5H10 2-Butene, 2-methyl- 1A'Cs
1607 C5H10 2-Pentene, (E)- 1A'Cs
1608 C5H10 2-Pentene, (Z)- 1AC1
1609 C5H10 Cyclopentane 1AC1
1610 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1611 CH2CHCH2CH2CH3 1-pentene 1AC1
1612 CH2CHCH2CH2CH3 1-pentene 1AC1
1613 C5H11 2-Methylbut-2-yl radical 1AC1
1614 C5H12 Butane, 2-methyl- 1AC1
1615 C5H12 Pentane 1A1C2v
1616 C5H12 Propane, 2,2-dimethyl- 1A1Td
1617 Si(CH3)4 tetramethylsilane 1A1Td
1618 N2O3 Dinitrogen trioxide 1A'Cs
1619 C3H2N2 Malononitrile 1A1Cs
1620 CH2N4 1H-Tetrazole 1A'Cs
1621 C3H3N2 imidazolyl radical 2B1C2v
1622 C3H3N2- imidizolyl anion 1A1C2v
1623 C4H4N pyrrolide radical 2A2C2v
1624 C4H4N- pyrrolide anion 1A1C2v
1625 C3H4N2 1H-Imidazole 1A'Cs
1626 C3H4N2 1H-Pyrazole 1A'Cs
1627 C3H4N2 2H-Imidazole 1A1C2v
1628 C3H4N2 4H-Imidazole 1A'Cs
1629 C4H5N (E)-2-Butenenitrile 1A'Cs
1630 C4H5N (Z)-2-Butenenitrile 1A'Cs
1631 C4H5N Cyclopropanecarbonitrile 1A'Cs
1632 C4H5N Pyrrole 1A1C2v
1633 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1634 C4H6N+ pyrrole, beta-protonated 1A'Cs
1635 C4H6N+ pyrrole, protonated 1A1C2v
1636 C3H6N2 3-Aminopropionitrile 1A'Cs
1637 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1638 CH3CH2CH2CN Butanenitrile 1A'Cs
1639 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1640 C5H8 Spiropentane 1A1D2d
1641 C4H9N Cyclobutylamine 1A'Cs
1642 C4H9N Pyrrolidine 1A'Cs
1643 C3H10N2 1,2-Diaminopropane 1AC1
1644 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1645 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1646 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1647 NH(C2H5)2 diethylamine 1A'Cs
1648 NC4H12+ tetramethyl ammonium cation 1A1Td
1649 C3O2 Carbon suboxide 1ΣGD∞h
1650 C3O2+ Carbon suboxide cation 2ΠUD∞h
1651 B2O3 diboron trioxide   
1652 B2O3 diboron trioxide   
1653 MgCO3 Magnesium Carbonate 1A1C2v
1654 BeCO3 Beryllium Carbonate 1A1C2v
1655 CaCO3 Calcium Carbonate 1A1C2v
1656 ONONO Nitrosyl nitrite 1A1C2v
1657 PO4--- phosphate 1A1Td
1658 SO4-- sulfate 1A1Td
1659 HOONO2 peroxy nitric acid 1AC1
1660 HSO4- bisulfate anion 1A'Cs
1661 C3H2O2 Propiolic acid 1A'Cs
1662 CHOCOOH oxo acetic acid 1A'Cs
1663 CHOOCHO diformyl ether   
1664 H2SO4 Sulfuric acid 1AC1
1665 H2SeO4 Selenic acid 1AC2
1666 C3H3NO Isoxazole 1A'Cs
1667 C3H3NO Oxazole 1A'Cs
1668 C3H3NS Thiazole   
1669 CH3NO3 Methyl nitrate 1A'Cs
1670 H3PO4 Phosphoric Acid 1AC3
1671 C4H4O Furan 1A1C2
1672 CH3COCCH 3-butyn-2-one 1A'Cs
1673 C4H4S Thiophene 1A1C2v
1674 C4H4Se selenophene   
1675 C3H4O2 β–Propiolactone 1A'Cs
1676 C3H4O2 2-Propenoic acid 1A'Cs
1677 C3H4O2 Methyl glyoxal 1A'Cs
1678 C3H4O2 propanedial 1AC1
1679 C3H4O2 propenalol 1A'Cs
1680 HOCHCCHOH allenediol 1AC2
1681 C2H4O3 1,2,3-trioxolane 1A'Cs
1682 C2H4O3 trioxolane124 1AC2
1683 HOCH2COOH Hydroxyacetic acid 1ACs
1684 CH2CHCONH2 Acrylamide 1ACs
1685 CH3OCH2CN Methoxyacetonitrile 1AC1
1686 CH5N3S Hydrazinecarbothioamide 1AC1
1687 H2NCH2COOH Glycine 1A'Cs
1688 CH3SO2NH2 methanesulfonamide 1A'Cs
1689 C4H6O cis-2-butenal 1ACs
1690 C4H6O Cyclobutanone 1A1C2v
1691 C4H6O Furan, 2,3-dihydro- 1AC1
1692 C4H6O Furan, 2,5-dihydro- 1A1Cs
1693 CH2CHOCHCH2 Vinyl ether 1A1C2v
1694 CH2CHOCHCH2 Vinyl ether 1AC1
1695 CHOCHCHCH3 2-Butenal 1A'Cs
1696 C4H6S Thiophene, 2,3-dihydro- 1AC1
1697 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1698 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1699 CH2CHSCHCH2 Divinyl sulfide   
1700 C2H6N2O Urea, methyl- 1AC1
1701 C3H6O2 1,3-Dioxolane 1AC1
1702 CH3CH2COOH Propanoic Acid 1A'Cs
1703 CH3COOCH3 methyl acetate 1A'Cs
1704 HCOOC2H5 Ethyl formate 1A'Cs
1705 C2H6O2S Dimethyl sulfone 1A1C2v
1706 CH3SSSCH3 dimethyl trisulfide 1AC2
1707 C3H7NO dimethylformamide 1A'Cs
1708 C3H7NO Propanamide 1A'C1
1709 C2H3OC2H5 Ethene, ethoxy- 1AC1
1710 C4H8O Cyclobutanol 1A'C1
1711 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1712 CH3COCH2CH3 2-Butanone 1AC1
1713 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1714 CHOCH2CH2CH3 Butanal 1A'Cs
1715 C4H8S Thiophene, tetrahydro- 1AC1
1716 C3H8O2 1,3-Propanediol 1A1C1
1717 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1718 C3H8O2 Methane, dimethoxy- 1AC2
1719 C3H8O2 Propylene glycol 1AC1
1720 C3H8S2 1,3-Propanedithiol 1A1C1
1721 C4H10O 1-Butanol 1A'Cs
1722 C4H10O 1-Propanol, 2-methyl- 1AC1
1723 C4H10O 2-Butanol, (.+/-.)- 1AC1
1724 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1725 C4H10O Ethoxy ethane 1A1C2v
1726 C4H10O Methyl propyl ether 1AC1
1727 C4H10O Propane, 2-methoxy- 1A'Cs
1728 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1729 C2H5SC2H5 Diethyl sulfide 1A1C2v
1730 C4H9SH 1-Butanethiol   
1731 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1732 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1733 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1734 FNO3 Fluorine nitrate 1A'Cs
1735 ClONO2 Chlorine nitrate 1A'Cs
1736 BrONO2 Bromine nitrate 1A'Cs
1737 TiCl4 Titanium tetrachloride 1A1Td
1738 ClO4- perchlorate anion 1A1Td
1739 BF4- tetrafluoroboron anion 1A1Td
1740 ClFO3 Perchloryl fluoride 1A1Cs
1741 SO2F2 Sulfuryl fluoride 1A1C2v
1742 SO2Cl2 Sulfuryl chloride 1A1C2v
1743 F3NO Nitrogen trifluoride oxide 1A1C3v
1744 F3PO Phosphoryl fluoride 1A1C3v
1745 Cl3PO Phosphoryl chloride 1A1C3v
1746 CF4 Carbon tetrafluoride 1A1Td
1747 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1748 SiF4 Silicon tetrafluoride 1A1Td
1749 CF2Cl2 difluorodichloromethane 1A1C2v
1750 TiF4 Titanium tetrafluoride 1A1Td
1751 CFCl3 Trichloromonofluoromethane 1A1C3v
1752 CF3Br Bromotrifluoromethane 1A1C3v
1753 GeF4 Germanium tetrafluoride 1A1Td
1754 CCl4 Carbon tetrachloride 1A1Td
1755 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1756 SiCl4 Silane, tetrachloro- 1A1Td
1757 CBrCl2F bromodichlorofluoromethane   
1758 CBrCl3 Methane, bromotrichloro- 1A1C3v
1759 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1760 GeCl4 Germanium Tetrachloride 1A1Td
1761 CBr2ClF dibromochlorofluoromethane   
1762 CBr2Cl2 dibromodichloromethane 1A1C2v
1763 CFBr3 fluorotribromomethane 1A1C3v
1764 CBr3Cl tribromochloromethane 1A1C3v
1765 CBr4 Carbon tetrabromide 1A1Td
1766 SiBr4 Silicon tetrabromide 1A1Td
1767 GeBr4 Germanium tetrabromide   
1768 ClOF3 Chlorine trifluoride oxide 1A'Cs
1769 SF4 Sulfur tetrafluoride 1A1C2v
1770 SeF4 Selenium tetrafluoride   
1771 SCl4 Sulfur tetrachloride   
1772 C2HF3 Trifluoroethylene 1A'Cs
1773 C2HF3+ Trifluoroethylene cation 2A"Cs
1774 CHClCCl2 Trichloroethylene 1A'Cs
1775 HClO4 perchloric acid 1ACs
1776 HSO3F Fluorosulfonic acid 1AC1
1777 CF3OH trifluoromethanol 1A'Cs
1778 CH2ClCCCl 1,3-dichloropropyne   
1779 CHCl2CCH 3,3-dichloropropyne   
1780 CHCl2CHO dichloroacetaldehyde 1AC1
1781 CHCl2CHO dichloroacetaldehyde   
1782 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1783 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1784 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1785 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1786 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1787 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1788 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1789 SiCl3CH3 methyltrichlorosilane 1A1C3v
1790 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1791 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1792 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1793 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1794 CH2FCH2CH2F 1,3-difluoropropane   
1795 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1796 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1797 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1798 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1799 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1800 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1801 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1802 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1803 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1804 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1805 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1806 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1807 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1808 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1809 C2H2N2O Furazan   
1810 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1811 NH3BF3 Amminetrifluoroboron 1A1C3v
1812 C6H2 hexatriyne 1ΣgD∞h
1813 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1814 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1815 C6H4 Benzyne 1A1C2v
1816 C6H5 phenyl 2A1C2v
1817 C6H5- phenyl anion 1A1C2v
1818 C6H6 Prismane   
1819 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1820 C6H6 2,4-Hexadiyne 1A1'D3h
1821 C6H6 Benzene 1A1gD6h
1822 C6H6 Benzvalene 1A1C2v
1823 C6H6 Dewar Benzene   
1824 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1825 C6H6 Trimethylenecycopropane 1A'D3h
1826 C6H7+ benzene, protonated 1A1C2v
1827 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1828 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1829 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1830 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1831 C6H8 1,4-Cyclohexadiene 1AgC2v
1832 C6H8 3-Methylenecyclopentene 1AC1
1833 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1834 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1835 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1836 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1837 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1838 C6H10 1,4-Hexadiene, (E)- 1AC1
1839 C6H10 1,4-Hexadiene, (Z)- 1AC1
1840 C6H10 1,5-Hexadiene 1AgC2
1841 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1842 C6H10 1-Hexyne 1A'Cs
1843 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1844 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1845 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1846 C6H10 2-Hexyne 1A'C1
1847 C6H10 3-Hexyne 1A1C2v
1848 C6H10 Cyclopentene, 1-methyl- 1AC1
1849 C6H10 Cyclopentene, 3-methyl- 1AC1
1850 C6H10 Cyclopentene, 4-methyl- 1AC1
1851 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1852 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1853 C6H12 (E)-2-Hexene 1AC1
1854 C6H12 (E)-3-methylpent-2-ene 1AC1
1855 C6H12 (E)-hex-3-ene 1AGCi
1856 C6H12 (Z)-3-methylpent-2-ene 1AC1
1857 C6H12 (Z)-hex-2-ene 1AC1
1858 C6H12 (Z)-hex-3-ene 1AC2
1859 C6H12 2,3-dimethylbut-1-ene 1A'C2
1860 C6H12 Cyclohexane 1A1gChair
1861 C6H12 Cyclohexane 1Atwist boat
1862 C6H12 Cyclopentane, methyl- 1AC1
1863 C6H12 Ethylcyclobutane 1AC1
1864 C6H12 hex-1-ene 1A'Cs
1865 C6H14 Butane, 2,2-dimethyl- 1A'C1
1866 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1867 C6H14 Hexane 1AgC2h
1868 C6H14 Pentane, 2-methyl- 1AC1
1869 C6H14 Pentane, 3-methyl- 1A'Cs
1870 C4N2 2-Butynedinitrile 1ΣgD∞h
1871 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1872 C4H2N2 Fumaronitrile 1AgC2h
1873 C2H2N4 sym-tetrazine 1AgD2h
1874 CH3N5 5-Aminotetrazole 1AC1
1875 C4H4N2 1,3-Diazine 1A1C2v
1876 C4H4N2 Pyrazine 1AgD2h
1877 C4H4N2 Pyridazine 1A1C2v
1878 C4H4N2 Succinonitrile 1AgC2h
1879 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1880 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1881 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1882 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1883 C5H5N Pyridine 1A1C2v
1884 B3N3H6 borazine 1A1'D3h
1885 C5H6N+ Pyridinium 1A1C2v
1886 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1887 C5H7N (E)-2-Pentenenitrile 1A'Cs
1888 C5H7N (E)-3-Pentenenitrile 1AC1
1889 C5H7N (Z)-2-Pentenenitrile 1AC1
1890 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1891 C5H7N Cyclobutanecarbonitrile 1A'Cs
1892 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1893 C5H9N Butanenitrile, 2-methyl- 1AC1
1894 C5H9N Pentanenitrile 1A'Cs
1895 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1896 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1897 C5H11N Cyclopentanamine 1A'Cs
1898 C5H11N Piperidine 1A'NH equatorial
1899 C5H11N Piperidine 1A'NH axial
1900 C4H12N2 1,2-Butanediamine 1AC1
1901 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1902 Na2CO3 Sodium Carbonate 1A1C2v
1903 C2O4-- oxalate anion 1A1D2d
1904 MgSO4 Magnesium Sulfate 1A1C2v
1905 N2O4 Dinitrogen tetroxide 1AgD2d
1906 C3H2O3 vinylene carbonate   
1907 C2H2O4 Oxalic Acid 1AgC2h
1908 C2H3NO3 Oxamic acid 1A'H out
1909 C2H3NO3 Oxamic acid 1A'H in
1910 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1911 C2H4N2O2 Oxalamide 1AgC2h
1912 C2H4N2S2 Ethanedithioamide 1AGC2h
1913 C2H4CO3 Ethylene carbonate 1A1C2v
1914 C2H4CO3 Ethylene carbonate 1AC2
1915 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1916 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1917 C2H4O4 Formic acid dimer 1AGC2h
1918 C4H5NO 3-Methylisoxazole 1AC1
1919 C4H5NO Isoxazole, 5-methyl- 1AC1
1920 C4H5NS 4-Methylthiazole 1AC1
1921 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1922 C5H6O 2H-Pyran   
1923 C5H6O 2-methylfuran 1A'Cs
1924 C5H6O 3-Methylfuran 1A'Cs
1925 C5H6O Pentadienal   
1926 C5H6S Thiophene, 2-methyl- 1A'Cs
1927 C5H6S Thiophene, 3-methyl- 1A'Cs
1928 C4H6O2 γ–Butyrolactone 1AC1
1929 C4H6O2 2,3-Butanedione 1AgC2h
1930 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1931 C4H6O2 Crotonic Acid 1A'Cs
1932 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1933 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1934 C4H6OS Vinyl sulfoxide 1A'Cs
1935 CH6N4S Carbonothioic dihydrazide 1AC2
1936 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1937 C2H6N2O2 Dimethylnitroamine 1AC1
1938 C3H6O3 1,3,5-Trioxane 1A1C1
1939 C3H6S3 1,3,5-Trithiane 1A1C3v
1940 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1941 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1942 C4H7NO 2-Pyrrolidinone 1AC1
1943 C4H7NO Ethoxyacetonitrile 1A'Cs
1944 C4H7NO Methacrylamide 1AC1
1945 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1946 C3H7ONO Propyl nitrite 1A'Cs
1947 C3H7ONO Propyl nitrite 1AC1
1948 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1949 CH3CH(NH2)COOH Alanine 1AC1
1950 CH3NHCH2COOH Sarcosine 1AC1
1951 NH2CH2CH2COOH β–alanine 1AC1
1952 NH2COOC2H5 Urethane 1AC1
1953 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1954 C5H8O Cyclopentanone 1AC2
1955 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1956 C5H8O Methyl cyclopropyl ketone 1A'Cs
1957 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1958 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1959 NH2CONHC2H5 Urea, ethyl- 1AC1
1960 C4H8O2 1,3-Dioxane 1A'Cs
1961 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1962 C4H8O2 1,4-Dioxane 1AgC2h
1963 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1964 C4H8O2 Ethyl acetate 1A'Cs
1965 C4H8OS s-Ethyl thioacetate 1AC1
1966 C3H8O3 1,2,3-Propanetriol 1AC1
1967 C3H8O2S (Methylsulfonyl)ethane 1AC1
1968 C4H9NO Butanamide 1AC1
1969 C4H9NO Propanamide, 2-methyl- 1AC1
1970 C5H10O 2-Butanone, 3-methyl- 1AC1
1971 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1972 C5H10O 2-methylbutyraldehyde 1AC1
1973 C5H10O 3-Pentanone 1A1C2v
1974 C5H10O Cyclopentanol 1AC1
1975 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1976 C5H10O Pentanal 1A'C1
1977 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1978 C5H10S 3-Ethylthio-1-propene 1A'C1
1979 C5H10S Cyclopentanethiol 1AC1
1980 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1981 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1982 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1983 C4H10O2 1,3-Butanediol 1AC1
1984 C4H10O2 1,4-Butanediol 1AgC2h
1985 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1986 C4H10OS Diethyl sulfoxide 1AC1
1987 C4H10S2 1,4-Butanedithiol 1AgC2h
1988 C4H11NO Diethylhydroxylamine 1A'Cs
1989 C5H12O 1-Butanol, 2-methyl- 1AC1
1990 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1991 C5H12O 1-Pentanol 1A'Cs
1992 C5H12O 2-Butanol, 3-methyl- 1AC1
1993 C5H12O 2-Pentanol 1AC1
1994 C5H12O 3-Pentanol 1AC1
1995 C5H12O Butane, 1-methoxy- 1A'Cs
1996 C5H12O Propane, 1-ethoxy- 1A'Cs
1997 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1998 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1999 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2000 C5H12S 1-Pentanethiol 1A'C1
2001 C5H12S 1-Propanethiol, 2,2-dimethyl-   
2002 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2003 C5H12S Butane, 1-(methylthio)- 1A'Cs
2004 C5H12S Ethyl propyl sulfide 1A'Cs
2005 C5H12S Propane, 2-(ethylthio)- 1A'C1
2006 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2007 C4F2 difluorobutadiyne   
2008 ClCOClCO Oxalyl chloride 1AGC2h
2009 CF3CN Acetonitrile, trifluoro- 1A1C3v
2010 B2F4 Diboron tetrafluoride 1AGD2h
2011 B2Cl4 Diboron tetrachloride 1A1D2
2012 C2F4 Tetrafluoroethylene 1AgD2h
2013 C2ClF3 Ethene, chlorotrifluoro-   
2014 CF2CCl2 difluorodichloroethylene 1A1C2v
2015 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2016 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2017 C2Cl4 Tetrachloroethylene 1AgD2h
2018 C2Br4 tetrabromoethene   
2019 CF3OF Trifluoromethylhypofluorite 1A'Cs
2020 SiF5- silicon pentafluoride anion   
2021 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2022 PF5 Phosphorus pentafluoride 1A1'D3h
2023 AsF5 Arsenic pentafluoride 1A1'D3h
2024 PCl5 Phosphorus pentachloride 1A1'C4v
2025 SF5 Sulfur pentafluoride 2A1C4v
2026 SF5+ pentafluoro sulfur cation 1A1'D3h
2027 BrF5 bromine pentafluoride 1A1C4v
2028 ClF5 chlorinepentafluoride 1A1C4v
2029 CF3CHO trifluoroacetaldehyde 1A'Cs
2030 CCl3CHO trichloroacetaldehyde 1A'Cs
2031 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2032 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2033 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2034 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2035 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2036 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2037 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2038 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2039 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2040 CF3COOH trifluoroacetic acid 1A'Cs
2041 C4H3ClO Furan, 2-chloro 1A'Cs
2042 C4H3ClO Furan,3-chloro 1A'Cs
2043 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2044 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2045 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2046 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2047 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2048 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2049 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2050 C5H11Cl Pentane, 1-chloro- 1A'Cs
2051 C4H8O2 Butanoic acid 1AC1
2052 C6H5CH2 benzyl radical 2B1Cs
2053 C7H7 cycloheptatrienyl radical 2A2C2v
2054 C7H7+ cycloheptatrienyl cation 1A1'D7h
2055 C6H5CH3 toluene 1A'Cs
2056 C7H8 Norbornadiene 1A1C2v
2057 C7H12 Norbornane 1A1C2v
2058 C7H14 cycloheptane 1AC2
2059 C7H16 2-methylhexane 1AC1
2060 C7H16 3-methylhexane 1AC1
2061 C7H16 heptane 1A1C2v
2062 CH(CN)3 tricyanomethane   
2063 HN=C=C(CN)2 Dicyanoketenimine   
2064 C6H5NH2 aniline 1A'Cs
2065 C6H13N cyclohexanamine 1AC1
2066 C6H15N triethylamine 1AC3
2067 C4H2O3 Maleic Anhydride 1A1C2v
2068 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2069 C5H4O2 furfural 1A'OCCO cis
2070 C5H4O2 furfural 1A'OCCO trans
2071 C6H5OH phenol 1A'Cs
2072 C6H6O 2,5-Cyclohexadienone 1A1C2v
2073 HO2CCHNH2CH2OH Serine 1AC1
2074 C5H8O2 Acetylacetone 1AC2
2075 C7H10 Norbornene   
2076 C6H12O Oxepane   
2077 C3H7OC3H7 di-n-propyl ether 1A1C2v
2078 C3H7OC3H7 di-n-propyl ether 1AC2
2079 CF3COO- trifluoro acetate anion 1A'Cs
2080 CF3COF trifluoroacetyl fluoride 1A'Cs
2081 PF6 Hexafluorophosphate neutral 2B2C2v
2082 PF6- Hexafluorophosphate ion 1A1GOh
2083 SF6 Sulfur Hexafluoride 1A1GOh
2084 SeF6 Selenium hexafluoride 1A1GOh
2085 SF5Cl sulfur chloropentafluoride 1A1C4v
2086 CF3CHF2 pentafluoroethane 1A'Cs
2087 C6H5Cl chlorobenzene 1A1C2v
2088 C6H5Br bromobenzene 1A1C2v
2089 C8H6 Calicene 1A1C2v
2090 C8H6 benzocyclobutadiene 1A1C2v
2091 C8H6 Pentalene 1AgC2h
2092 C6H5CHCH2 Styrene 1A'Cs
2093 C8H8 cubane 1A1GOh
2094 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2095 C8H14 Bicyclo[2.2.2]octane 1A1D3
2096 C8H16 cyclooctane 1A1D4d
2097 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2098 C8H18 Octane 1AGC2h
2099 C6H5CN phenyl cyanide 1A1C2v
2100 C6H12N2 Triethylenediamine 1A1'D3h
2101 S4N4 Tetrasulfur tetranitride   
2102 C6H4O2 parabenzoquinone 1AgD2h
2103 C6H5CHO benzaldehyde 1A'Cs
2104 C6H5OCH3 Anisole 1A'Cs
2105 C5H9NO2 Proline 1AC1
2106 C6H12O2 Methyl pivalate 1AC1
2107 C6H12O2 Hexanoic acid 1A1Cs
2108 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2109 C4F4 tetrafluorcyclobutadiene 1AGC2h
2110 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2111 CF3CF2Cl pentafluorochloroethane 1A'Cs
2112 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2113 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2114 C2F6 hexafluoroethane 1A1gD3d
2115 C2Cl6 hexachloroethane 1A1gD3d
2116 C6H4F2 orthodifluorobenzene 1A1C2v
2117 C6H4F2 1,4-difluorobenzene 1AgD2h
2118 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2119 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2120 C6H4Cl2 1,4-dichlorobenzene   
2121 C6H5NO nitrosobenzene 1A'Cs
2122 C9H8 Indene 1A'Cs
2123 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2124 C9H12 n-propyl benzene 1A'Cs
2125 C9H20 Nonane 1A1C2v
2126 C(CN)4 tetracyanomethane 1A1Td
2127 C5H4N4 purine 1ACs
2128 C8H7N Indole 1A'Cs
2129 C3H3N3O3 cyanuric acid 1A1'D3h
2130 C6H5NO2 Nitrobenzene 1A1C2v
2131 C6H5COOH benzoic acid 1A'Cs
2132 CH3COC6H5 acetophenone 1AC1
2133 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2134 C3F6 hexafluoropropene   
2135 C6H3F3 Benzene trifluoride 123 1A1C2v
2136 C8H18O 1-Octanol   
2137 C10H8 Azulene 1A1C2v
2138 C10H8 naphthalene 1AgD2h
2139 C10H10 bullvalene   
2140 C6N4 Tetracyanoethylene 1AGD2h
2141 C10H22 Decane 1AGC2h
2142 C4F6 perfluorobutadiene 1AgC2h
2143 C4F6 perfluorobutadiene 1AC2
2144 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2145 C3F8 perfluoropropane 1A1C2v
2146 B12H12-- Dodecahydrododecaborate(2-)   
2147 C12H8 biphenylene 1AgD2h
2148 C12H10 biphenyl 1AD2
2149 C12H10 Heptalene 1AC2
2150 C6H12O6 Inositol 1A1GD3d
2151 C6F6 hexafluorobenzene 1A1GD6h
2152 S2F10 disulphur decafluoride   
2153 C13H10 Fluorene   
2154 C14H14 Bibenzyl 1AC2
2155 C12H10N2 azobenzene 1AGC2h
2156 C6H5COC6H5 benzophenone 1AC2
2157 C16H10 Pyrene 1AgD2h
2158 C19H16 Triphenylmethane 1AC3
2159 C24H12 Coronene 1A1GD6h
2160 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 HeH Helium hydride heh  
4 Zn- Zinc atom anion zn-  
5 Zn+ Zinc atom cation zn+  
6 Ti- Titanium atom anion ti-  
7 Ti+ Titanium atom cation ti+  
8 Sn Tin atom sn  
9 Sn+ Tin cation sn+  
10 SnH4 Stannane snh4  
11 Sb Antimony atom sb  
12 SbH Antimony monohydride sbh  
13 SbH3 Stibine sbh3  
14 Cr Chromium atom cr  
15 Te Tellurium atom te  
16 Te+ Tellurium atom cation te+  
17 TeH Telluryl radical teh  
18 H2Te Hydrogen Telluride h2te  
19 Mn Manganese atom mn  
20 I Iodine atom iodine  
21 I- Iodine atom anion iodine-  
22 I+ Iodine atom cation iodine+  
23 HI Hydrogen iodide hi  
24 HI+ Hydrogen iodide cation hi+  
25 H2I+ Iodonium h2i+  
26 Fe Iron atom fe  
27 Xe Xenon atom xe  
28 XeH+ Xenon, protonated xeh+  
29 Co Cobalt atom cobalt  
30 Ni Nickel atom ni  
31 Cu2 Copper diatomic cu2  
32 TiN Titanium mononitride tin  
33 SbN Antimony nitride sbn  
34 TeO Tellurium monoxide teo  
35 Te2 Tellurium diatomic te2  
36 H2ONH3 Water Ammonia Dimer h2onh3  
37 LiI Lithium Iodide lii  
38 NaI Sodium Iodide nai  
39 KI Potassium Iodide ki  
40 ZnF- Zinc monofluoride anion znf-  
41 ZnF+ Zinc monofluoride cation znf+  
42 AlI Aluminum monoiodide ali  
43 SbF Antimony monofluoride sbf  
44 SbCl Antimony monochloride sbcl  
45 IO Iodine monoxide io  
46 IF Iodine monofluoride if  
47 ICl Iodine monochloride icl  
48 IBr Iodine monobromide ibr  
49 I2 Iodine diatomic i2  
50 I2+ Iodine diatomic cation i2+  
51 HOI Hypoiodous acid hoi  
52 FHF Hydrogen difluoride fhf  
53 CH3I methyl iodide ch3i  
54 SiH3I Silyl Iodide sih3i  
55 CuCN Copper cyanide cucn  
56 HCNN diazomethyl radical hcnn  
57 NH2BHNH2 diaminoborane nh2bhnh2  
58 NH2CH2NH3+ diaminoethane, protonated pdam  
59 SCTe Carbon sulfide Telluride scte  
60 TeO2 Tellurium Dioxide teo2  
61 CS2H+ Carbon disulfide, protonated cs2h+  
62 HNNO nitrosoazane hnno  
63 CH3CO- Acetyl anion ch3co-  
64 NH3CHO+ Formamide, N-Protonated nh3cho+  
65 CH3OOH Methyl peroxide ch3ooh  
66 H2OH2CO water formaldehyde dimer h2oh2co  
67 CH3OHH2O methanol water dimer ch3ohh2o  
68 H2OCH3OH water methanol dimer h2och3oh  
69 ICN Cyanogen iodide icn  
70 MgCl2 Magnesium dichloride mgcl2  
71 INO Nitrosyl iodide ino  
72 I3- triiodide i3-  
73 CH2FI fluoroiodomethane ch2fi  
74 CH2ClI chloroiodomethane ch2cli  
75 CH2BrI bromoiodomethane ch2bri  
76 CH2I2 Diiodomethane ch2i2  
77 CH2CHF+ fluoroethene cation ch2chf+  
78 C2H3Br vinyl bromide c2h3br  
79 C2H3I Vinyl iodide c2h3i  
80 CH3SiFH2 fluoromethylsilane ch3sifh2  
81 C2H5I Ethyl iodide c2h5i  
82 XeF2 Xenon difluoride xef2  
83 C4H4 cyclobutadiene cbd  
84 B(CH3)3 trimethylborane bme3  
85 SiH(CH3)3 trimethylsilane trimsi  
86 C3H7N Azetidine azet  
87 As(CH3)3 trimethyl arsine tmas  
88 Li2O2 dilithium dioxide li2o2  
89 NO3 Nitrogen trioxide no3  
90 TeO3 Tellurium trioxide teo3  
91 C2H2CO cyclopropenone c2h2co  
92 HCCCHO 2-propynal hcccho  
93 C2H2O2+ Ethanedial cation c2h2o2+  
94 H2CS3 thiocarbonic acid h2cs3  
95 C3H4O 2-Propyn-1-ol c107197  
96 C3H4O Methylketene c6004440  
97 NH2CONH2+ Urea cation urea+  
98 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
99 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
100 HCOOHH2O Formic acid water dimer hcoohh2o  
101 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
102 CH3COHCH3+ acetone, protonated acetoneh+  
103 H2OCH3OCH3 water dimethylether dimer h2och3och3  
104 Na2F2 Sodium Fluoride Dimer na2f2  
105 AlBr3 Aluminum Bromide albr3  
106 ClO3 Chlorine trioxide clo3  
107 BrO3- Bromate anion bro3-  
108 SbF3 Antimony Trifluoride sbf3  
109 SbCl3 Antimony Trichloride sbcl3  
110 AsBr3 Arsenic tribromide asbr3  
111 NI3 Nitrogen triiodide ni3  
112 PI3 Phosphorus triiodide pi3  
113 IF3 iodone trifluoride if3  
114 CHF2I difluoroiodomethane chf2i  
115 CHFClI fluorochloroiodomethane chfcli  
116 CHCl2I dichloroiodomethane chcl2i  
117 CHI3 Iodoform chi3  
118 C2H2Br2 1,1-dibromoethene c2h2br2  
119 CH2FCHO Fluoroacetaldehyde ch2fcho  
120 CH2CFCH3 2-fluoropropene 2fpro  
121 C3H9O+ trimethyl oxonium cation c3h9o+  
122 C5H7 1,3-pentadienyl radical pdyl  
123 C5H8 1,4-Pentadiene c591935  
124 CH3CCCH2CH3 2-Pentyne 2pentyne  
125 C2H3N3 1H-1,2,4-Triazole c288880  
126 C4H5N 2H-pyrrole pyrrole2  
127 C4H5N 3H-pyrrole pyrrole3  
128 CH2CHCH2CN Allylcyanide ch2chch2cn  
129 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
130 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
131 CH3C(O)OO acetyl peroxy radical ch3coo2  
132 C4H4O+ Furan cation furan+  
133 C4H8O Furan, tetrahydro- thf  
134 C4H10O+ 1-Butanol cation butanol1+  
135 CCl4+ Carbon tetrachloride cation ccl4+  
136 CF3I trifluoroiodomethane cf3i  
137 CCl3I trichloroiodomethane ccl3i  
138 CFClBrI fluorochlorobromoiodomethane cfclbri  
139 CF2I2 difluorodiiodomethane cf2i2  
140 CCl2I2 dichlorodiiodomethane ccl2i2  
141 CBr3I tribromoiododmethane cbr3i  
142 CI4 tetraiodomethane ci4  
143 SiI4 silicon tetraiodide sii4  
144 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
145 CHClCCHCl 1,3-dichloroallene chclcchcl  
146 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
147 NH3BCl3 Amminetrichloroboron nh3bcl3  
148 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
149 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
150 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
151 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
152 C4H9F 1-fluorobutane butaf1  
153 CH3CHFCH2CH3 2-fluorobutane butaf2  
154 XeF4 Xenon tetrafluoride xef4  
155 C6H6 3,4-Dimethylenecyclobutene cb34m  
156 C6H6+ Benzene cation c6h6+  
157 C6H8 1,3-Cyclohexadiene cyhexadiene13  
158 C6H10 cyclohexene cyclohexene  
159 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
160 C6H12 2,3-dimethyl-but-2-ene tmeet  
161 C6H12 3-methylenepentane c760214  
162 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
163 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
164 C3H3N3 1,3,5-Triazine triazine135  
165 C5H5N E-2,4-pentadienenitrile bdcn  
166 C6H6 Fulvene fulvene  
167 Li2CO3 Lithium Carbonate li2co3  
168 C4H4O2 2(5H)-Furanone furanone  
169 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
170 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
171 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
172 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
173 HCONH2CN2H4 formamide aminomethanimine dimer d13  
174 C5H10O 2-Pentanone mpk  
175 C5H12S 2-Butanethiol, 2-methyl- c1679090  
176 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
177 C2F4+ Tetrafluoroethylene cation c2f4+  
178 C2FCl3 fluorotrichloroethene c2fcl3  
179 SbCl5 Antimony pentachloride sbcl5  
180 IF5 pentafluoroiodine if5  
181 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
182 C7H8 cycloheptatriene cht  
183 C7H8 Quadricyclane qucy  
184 C6H7N 2-Methylpyridine mp  
185 N2O5 Dinitrogen pentoxide n2o5  
186 C5H5NO 2(1H)-Pyridinone c72762006  
187 C5H5NO 2(3H)-Pyridinone c9000048  
188 C5H5NO 2(5H)-Pyridinone c9000037  
189 C5H5NO 2-Pyridinol c109104  
190 C5H5NO 3(2H)-Pyridinone c9000004  
191 C5H5NO 3(4H)-Pyridinone c9000026  
192 C5H5NO 3(6H)-Pyridinone c9000015  
193 C5H5NO 3-Pyridinol c109002  
194 C5H5NO 4(1H)-Pryidinone c9000060  
195 C5H5NO 4(3H)-Pryidinone c9000059  
196 C5H5NO 4-Pyridinol c626642  
197 C6H6O 2,4-Cyclohexadienone c24599573  
198 C6H5SH Benzenethiol phsh  
199 C4H8O2S Sulfolane sulfolane  
200 CH(C2H3)3 trivinyl methane tvm  
201 C6H10O cyclohexanone chexo  
202 C6H12O hexanal c6h12o  
203 F2CCCF2 tetrafluoroallene pfa  
204 CF3COCl trifluoroacetyl chloride cf3cocl  
205 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
206 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
207 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
208 CCl3CHCl2 pentachloroethane ccl3chcl2  
209 C6H5F Fluorobenzene bzf  
210 C6H5CCH phenylacetylene phac  
211 C8H8 cyclooctatetraene cot  
212 C6H5CH2CH3 Ethylbenzene etbz  
213 CH3C6H4CH3 meta-xylene mxylene  
214 CH3C6H4CH3 paraxylene pxylene  
215 C4O4-- squarate dianion c4o4--  
216 S8 Octasulfur s8  
217 C4H4N2O2 Uracil uracil  
218 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
219 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
220 IF7 Iodine heptafluoride if7  
221 C6H4F2 metadifluorobenzene mdfb  
222 C10H16 adamantane adamantane  
223 Fe(CO)5 Iron pentacarbonyl ipc  
224 Fe(C5H5)2 ferrocene fecp2  
225 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
226 C12H8 Acenaphthylene acenaph  
227 C14H10 Anthracene anth  
228 C14H10 Phenanthrene phenanthrene  
229 C18H12 Tetracene tetracene