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List of which calculations are completed at BLYP /6-311G**

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
4 D2 Deuterium diatomic 1ΣgD∞h
5 H2 Hydrogen diatomic 1ΣgD∞h
6 H2- hydrogen diatomic anion 2Σu+D∞h
7 H2+ Hydrogen cation 2Σg+D∞h
8 HD Deuterium hydride 1ΣgD∞h
9 H3+ hydrogen trimer cation 1A1'D3h
10 He Helium atom 1SKh
11 He Helium atom   
12 He- Helium atom anion 2SKh
13 He+ Helium atom cation 2SKh
14 HeH+ Helium hydride cation 1ΣC∞v
15 He2+ helium diatomic cation 2ΣuD∞h
16 Li Lithium atom 2SKh
17 Li- Lithium atom anion 1SKh
18 Li+ Lithium atom cation 1SKh
19 Na Sodium atom 2SKh
20 Na- Sodium atom anion 1SKh
21 Na+ Sodium atom cation 1SKh
22 K Potassium atom 2SKh
23 K- Potassium atom anion 1SKh
24 K+ Potassium atom cation 1SKh
25 Cu Copper atom 2SKh
26 Cu- Copper atom anion 1SKh
27 Cu+ Copper atom cation 1SKh
28 LiH Lithium Hydride 1ΣC∞v
29 LiH- lithium hydride anion 2ΣC∞v
30 LiH+ lithium hydride cation 2ΣC∞v
31 NaH sodium hydride 1ΣC∞v
32 NaH- sodium hydride anion 2ΣC∞v
33 NaH+ sodium hydride cation 2ΣC∞v
34 KH Potassium hydride 1ΣC∞v
35 KH+ Potassium hydrogen cation 2ΣC∞v
36 CuH Copper monohydride 1ΣC∞v
37 Be Beryllium atom 1SKh
38 Be- Beryllium atom anion 2PKh
39 Be+ Beryllium atom cation 2SKh
40 Mg Magnesium atom 1SKh
41 Mg- Magnesium atom anion 2PKh
42 Mg+ Magnesium atom cation 2SKh
43 Ca Calcium atom 1SKh
44 Ca- Calcium atom anion 2DKh
45 Ca+ Calcium atom cation 2SKh
46 Zn Zinc atom 1SKh
47 BeH beryllium monohydride 2ΣC∞v
48 BeH- berylium monohydride anion 1ΣC∞v
49 BeH+ beryllium monohydride cation 1ΣC∞v
50 MgH magnesium monohydride 2ΣC∞v
51 MgH- magnesium monohydride anion 1ΣC∞v
52 MgH+ magnesium monohydride cation 1ΣC∞v
53 CaH Calcium monohydride 2ΣC∞v
54 CaH+ Calcium monohydride cation 2ΣC∞v
55 TiH Titanium monohydride 4ΦC∞v
56 ZnH Zinc monohydride 2ΣC∞v
57 ZnH+ Zinc, protonated   
58 BeH2 beryllium dihydride 1ΣgD∞h
59 BeH2+ Beryllium dihydride cation 2ΣC∞v
60 BeH2+ Beryllium dihydride cation 2ΣuD∞h
61 BeH2+ Beryllium dihydride cation   
62 MgH2 magnesium dihydride 1ΣgD∞h
63 CaH2 Calcium Hydride 1ΣgD∞h
64 CaH2 Calcium Hydride 1A1C2v
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 HI Hydrogen iodide 1ΣC∞v
277 H2F+ dihydrogen fluoride cation 1A1C2v
278 H2Cl+ dihydrogen monochloride cation 1A1C2v
279 H2Br+ protonated hydrogen bromide 2A1C2v
280 Ne Neon atom 1SKh
281 Ne Neon atom   
282 Ne- Neon atom anion 2SKh
283 Ne+ Neon atom cation 2PKh
284 Ar Argon atom 1SKh
285 Ar- Argon atom anion 2SKh
286 Ar+ Argon atom cation 2PKh
287 Kr Krypton atom 1SKh
288 Kr+ Krypton cation 2PKh
289 HeLi+ Helium Lithium cation   
290 NeH neon hydrogen 2ΣC∞v
291 NeH+ neon hydrogen cation 1ΣC∞v
292 ArH+ Argon hydride cation 1ΣC∞v
293 KrH+ Protonated Krypton 1ΣC∞v
294 H2Ar H2 Ar dimer 1ΣC∞v
295 Li2 Lithium diatomic 1ΣgD∞v
296 Li2- lithium diatomic anion 2ΣuD∞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 radical   
378 C2H- Ethynyl anion 1ΣC∞v
379 C2H+ Ethynyl cation 3ΠC∞v
380 C2H+ Ethynyl cation 1ΣC∞v
381 ZnCH2 Zinc methylene 3B1C2v
382 ZnCH2 Zinc methylene 1A1C2v
383 ZnCH2 Zinc methylene 1A'Cs
384 C2H2 Acetylene 1ΣgD∞h
385 C2H2+ acetylene cation 2ΠuD∞h
386 C2H2+ acetylene cation   
387 CCH2 vinylidene 1A1C2v
388 CCH2 vinylidene 3B2C2v
389 H2CC- vinylidene anion   
390 HCCH- acetylene anion   
391 HCCH- acetylene anion   
392 Si2H2 disilyne   
393 Si2H2 disilyne   
394 Si2H2 disilyne   
395 Si2H2 disilyne   
396 CH3Li methyl lithium 1A1C3v
397 CuCH3 monomethyl copper 1A1C3v
398 ZnCH3 Zinc monomethyl 2A1C3v
399 CH2BH methyleneborane 1A1C2v
400 C2H3 vinyl 2A'Cs
401 C2H3- vinyl anion 1A'Cs
402 C2H3+ vinyl cation 1A1C2V bridging H
403 C2H3+ vinyl cation 1A1C2V HCCH2
404 C2H4 Ethylene 1AgD2h
405 C2H4- Ethylene anion 2B2gD2h
406 C2H4- Ethylene anion 2AgC2h
407 C2H4+ Ethylene cation 2B3uD2h
408 C2H4+ Ethylene cation 2B3D2
409 CH3CH methylmethylene 3A"Cs
410 CH2SiH2 silaethylene 1A1C2v
411 Si2H4 Disilene   
412 Si2H4 Disilene   
413 Si2H4 Disilene   
414 CH3BH2 methylborane 1A'Cs
415 C2H5 Ethyl radical 2A'Cs
416 C2H5- Ethyl anion 1A'Cs
417 C2H5+ Ethyl cation 1A1C2v
418 C2H6 Ethane 1A1gD3d
419 C2H6 Ethane 1A1'D3h
420 C2H6+ ethane cation 2BgC2h
421 C2H6+ ethane cation 2AgCi
422 CH3SiH3 methyl silane 1A1C3
423 Si2H6 disilane 1EuD3d
424 GeH3CH3 methyl germane 1A1C3v
425 C2H7+ Ethane, protonated 1AC2
426 LiN Lithium Nitride 3ΣC∞v
427 LiN Lithium Nitride 1ΣC∞v
428 LiN+ Lithium Nitride cation 4ΣC∞v
429 LiP Lithium monophosphide   
430 LiP Lithium monophosphide   
431 BeN Beryllium mononitride 4ΣC∞v
432 BeN Beryllium mononitride 2ΠC∞v
433 BeN- Beryllium mononitride anion 1ΣC∞v
434 BeN+ Beryllium mononitride cation 3ΣC∞v
435 BeN+ Beryllium mononitride cation 1ΣC∞v
436 MgN Magnesium Nitride   
437 MgN Magnesium Nitride   
438 BN- boron nitride anion 2ΣC∞v
439 AlN- aluminum mononitride anion 2ΣC∞v
440 AlN+ aluminum mononitride cation 2ΠC∞v
441 BP Boron monophosphide 3ΠC∞v
442 BP Boron monophosphide 1ΣC∞v
443 AlP Aluminum monophosphide 3ΣC∞v
444 AlP Aluminum monophosphide 3ΠC∞v
445 AlP Aluminum monophosphide 1ΣC∞v
446 GaN Gallium mononitride 3ΠC∞v
447 GaN Gallium mononitride 1ΣC∞v
448 GaP Gallium monophosphide 3ΣC∞v
449 GaP Gallium monophosphide 1ΣC∞v
450 GaAs Gallium arsenide 3Π 
451 GaAs Gallium arsenide 1Σ 
452 BN boron nitride 3ΠC∞v
453 BN boron nitride 1ΣC∞v
454 BN+ boron nitride cation 2ΠC∞v
455 AlN Aluminum nitride 3ΠiC∞v
456 AlN Aluminum nitride 1ΣC∞v
457 CN Cyano radical 2ΣC∞v
458 CN- cyanide anion 1ΣC∞v
459 CN+ Cyano cation 1ΣC∞v
460 CP Carbon monophosphide 2ΣC∞v
461 CP- carbon monophosphide anion 1ΣC∞v
462 CP+ carbon monophosphide cation 3ΣC∞v
463 CP+ carbon monophosphide cation 1ΣC∞v
464 SiN Silicon nitride 2ΣC∞v
465 SiN- silicon mononitride anion 1ΣC∞v
466 SiN+ silicon mononitride cation 3ΠC∞v
467 SiP Silicon monophosphide 2ΠC∞v
468 SiP- Silicon monophosphide anion 1ΣC∞v
469 SiP+ Silicon monophosphide cation 3ΣC∞v
470 SiP+ Silicon monophosphide cation 1ΣC∞v
471 N2 Nitrogen diatomic 1ΣgD∞h
472 N2 Nitrogen diatomic   
473 N2- nitrogen diatomic anion 2ΠgD∞h
474 N2+ diatomic nitrogen cation 2ΣgD∞h
475 PN Phosphorus mononitride 1ΣC∞v
476 PN- phosphorus nitride anion 2ΠC∞v
477 PN+ phosphorus nitride cation 2ΠC∞v
478 P2 Phosphorus diatomic 1ΣgD∞h
479 P2- phosphorus diatomic anion 2ΠgD∞h
480 P2+ phosphorus diatomic cation 2ΠUD∞h
481 AsN Arsenic mononitride 1ΣC∞v
482 AsP Arsenic monophosphide 1ΣC∞v
483 As2 Arsenic diatomic 1ΣgD∞h
484 HNB hydrogen nitrogen boron 2ΣC∞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 Se2 Selenium diatomic 3ΣgD∞h
640 Se2 Selenium diatomic 1Σg+D∞h
641 Se2- selenium diatomic anion 2ΠD∞h
642 LiOH lithium hydroxide 1ΣC∞v
643 NaOH sodium hydroxide 1ΣC∞v
644 KOH Potassium hydroxide 1ΣC∞v
645 BeOH beryllium monohydroxide 2A'Cs
646 BeOH beryllium monohydroxide 2ΣC∞v
647 MgOH magnesium hydroxide 2A'Cs
648 CaOH Calcium monohydroxide 2Σ+C∞v
649 HBO Boron hydride oxide 1ΣC∞v
650 HBS hydrogen boron sulfide 1ΣC∞v
651 COH Hydroxymethylidyne   
652 COH+ Carbon Monoxide, protonated 1ΣC∞v
653 HCO Formyl radical 2A'Cs
654 HCO- formyl anion 1A'Cs
655 HCO+ Formyl cation 1ΣC∞v
656 HCS Thioformyl radical 2A'Cs
657 HCS- Thioformyl anion 1A'Cs
658 HCS+ Thioformyl cation 1ΣC∞v
659 HNO Nitrosyl hydride 1A'Cs
660 HNO- Nitrosyl hydride anion 2A"Cs
661 HNO+ Nitrosyl hydride cation 2A'Cs
662 NOH Hydroxyimidogen 3A"Cs
663 NOH+ O-protonated nitric oxide 2A'Cs
664 HNS Sulfur imide 1A'Cs
665 HNS- Sulfur imide anion 2ACs
666 HO2 Hydroperoxy radical 2A"Cs
667 HO2- Hydroperoxy anion 1A'Cs
668 HO2+ Hydroperoxy cation 3A"Cs
669 HO2+ Hydroperoxy cation 1A'Cs
670 HSO+ Sulfur Monoxide, S-protonated   
671 SOH Sulfur Hydroxide   
672 SOH+ Sulfur Monoxide, protonated   
673 HS2 Thiosulfeno radical 2A"Cs
674 H2CO Formaldehyde 1A1C2v
675 H2CO- formaldehyde anion 2A'Cs
676 H2CO- formaldehyde anion   
677 H2CO+ formaldehyde cation 2B2C2v
678 HOCH hydroxycarbene 1A'CS trans
679 HOCH hydroxycarbene 1A'CS cis
680 H2CS Thioformaldehyde 1A1C2v
681 H2CS- thioformaldehyde anion   
682 H2CS- thioformaldehyde anion   
683 H2CS+ thioformaldehyde cation 2B2C2v
684 H2CSe Selenoformaldehyde   
685 H2NO nitroxide 2B1C2v
686 H2NO nitroxide 2A'Cs
687 H2O2 Hydrogen peroxide 1AC2
688 H2O2 Hydrogen peroxide 1AgC2h
689 H2O2+ Hydrogen peroxide cation 2BgC2h
690 H2O2+ Hydrogen peroxide cation 2A1C2v
691 H2OO water oxide   
692 HOSH hydrogen thioperoxide   
693 H2S2 Disulfane 1AC2
694 H2S2+ hydrogen disulfide cation 2BgC2h
695 H2Se2 hydrogen diselenide   
696 CH2OH Hydroxymethyl radical 2AC1
697 CH2OH+ hydroxymethyl cation 1A'Cs
698 CH3O Methoxy radical 2A'C1
699 CH3O- methoxy anion 1A1C3v
700 CH3O+ Methoxy cation 3A1C3v
701 CH3S thiomethoxy 2A'C3v
702 H2CSH+ Thioformaldehyde, protonated 1A'Cs
703 NH2OH hydroxylamine 1A'Cs
704 NH2OH+ Hydroxylamine cation   
705 NH3O Ammonia Oxide 1A1C3v
706 H2POH Phosphinous acid 1A1'CS trans
707 H2POH Phosphinous acid 1A1'CS cis
708 H3PO Phosphine oxide 1A1C3v
709 NH2SH Thiohydroxylamine   
710 NH2SH Thiohydroxylamine   
711 NH3S sulfidoazane   
712 H3O2+ hydrogen peroxide, protonated 1A'Cs
713 CH3OH Methyl alcohol 1A'Cs
714 CH3OH- Methyl alcohol anion 2A'Cs
715 CH3OH- Methyl alcohol anion 2A'CS eclipsed
716 CH3OH+ Methyl alcohol cation 2A"Cs
717 CH3OH+ Methyl alcohol cation 2AC1
718 CH3SH Methanethiol 1A'Cs
719 CH3SH+ Methanethiol cation 2A"Cs
720 SiH3OH silanol   
721 CH3SeH Methane selenol 1A'Cs
722 NH2OH2+ protonated hydroxylamine   
723 NH3OH+ N-protonated hydroxylamine   
724 H2OH2O water dimer 1A'Cs
725 CH3OH2+ Methanol, protonated 1A'Cs
726 CH3SH2+ protonated methylsulfide 1A'Cs
727 H5O2+ Dihydroxonium ion 1AC2
728 LiF lithium fluoride 1ΣC∞v
729 LiCl lithium chloride 1ΣC∞v
730 LiCl- lithium chloride anion 2ΣC∞v
731 LiCl+ lithium chloride cation 2ΠC∞v
732 NaF sodium fluoride 1ΣC∞v
733 NaF- sodium fluoride anion 2ΣC∞v
734 NaF+ sodium fluoride cation 2ΣC∞v
735 KF Potassium Fluoride 1ΣC∞v
736 NaCl Sodium Chloride 1ΣC∞v
737 NaCl- sodium chloride anion 2ΣC∞v
738 NaCl+ sodium chloride cation 2ΠC∞v
739 KCl Potassium Chloride 1ΣC∞v
740 CuF Copper monofluoride 1ΣC∞v
741 LiBr Lithium Bromide 1ΣC∞v
742 LiBr- lithium bromide anion 2ΣC∞v
743 CuCl Copper monochloride 1ΣC∞v
744 NaBr Sodium Bromide 1ΣC∞v
745 NaBr- sodium bromide anion 2ΣC∞v
746 NaBr+ sodium bromide cation 2ΠC∞v
747 KBr Potassium Bromide 1ΣC∞v
748 LiF- lithium fluoride anion 2ΣC∞v
749 LiF+ lithium fluoride cation 2ΠC∞v
750 BeF Beryllium monofluoride 2ΣC∞v
751 BeF- Beryllium monofluoride anion 1ΣC∞v
752 BeF+ Beryllium monofluoride cation 1ΣC∞v
753 BeCl beryllium monochloride 2ΣC∞v
754 MgF Magnesium monofluoride 2ΣC∞v
755 MgF- magnesium fluoride anion 1ΣC∞v
756 MgF+ magnesium fluoride cation 1ΣC∞v
757 CaF Calcium monofluoride 2ΣC∞v
758 MgCl magnesium monochloride 2ΣC∞v
759 MgCl- magnesium monochloride anion 1ΣC∞v
760 MgCl+ magnesium monochloride cation 1ΣC∞v
761 CaCl calcium monochloride 2ΣC∞v
762 TiCl Titanium Monochloride 4ΣC∞v
763 ZnF Zinc monofluoride 2ΣC∞v
764 ZnCl Zinc monochloride 2ΣC∞v
765 CaBr Calcium monobromide   
766 BeCl- beryllium monochloride anion 1ΣC∞v
767 BeCl+ beryllium monochloride cation 1ΣC∞v
768 BF Boron monofluoride 1ΣC∞v
769 BF- Boron monofluoride anion 2ΠC∞v
770 BF+ Boron monofluoride cation 2ΣC∞v
771 AlF Aluminum monofluoride 1Σ+C∞v
772 AlF- Aluminum monofluoride anion 2ΠC∞v
773 AlF+ Aluminum monofluoride cation 2ΣC∞v
774 BCl boron monochloride 1ΣC∞v
775 BCl- boron monochloride anion 2ΠC∞v
776 BCl+ boron monochloride cation 2ΣC∞v
777 AlCl Aluminum monochloride 1ΣC∞v
778 AlCl- aluminum monochloride anion 2ΠC∞v
779 AlCl+ aluminum monochloride cation 2ΣC∞v
780 ScF Scandium monofluoride 1ΣC∞v
781 BBr Boron monobromide 1ΣC∞v
782 GaF Gallium monofluoride 1ΣC∞v
783 GaF+ Gallium monofluoride cation 2ΣC∞v
784 AlBr Aluminum monobromide   
785 GaCl Gallium monochloride 1ΣGC∞v
786 GaCl+ Gallium monochloride cation 2ΣC∞v
787 GaBr Gallium monobromide   
788 CF Fluoromethylidyne 2ΠC∞v
789 CF- carbon monofluoride anion 3ΣC∞v
790 CF- carbon monofluoride anion 1ΣC∞v
791 CF+ carbon monofluoride cation 1ΣC∞v
792 CCl carbon monochloride 2ΠC∞v
793 CCl- carbon monochloride anion 3ΣC∞v
794 CCl+ carbon monochloride cation 1ΣC∞v
795 SiF silicon monofluoride 2ΠC∞v
796 SiF- silicon monofluoride anion 3ΣC∞v
797 SiF+ silicon monofluoride cation 1ΣC∞v
798 SiCl Clorosilylidyne 2ΠC∞v
799 SiCl- silicon monochloride anion 3ΣC∞v
800 SiCl+ silicon monochloride cation 1ΣC∞v
801 CBr Carbon monobromide 2ΠC∞v
802 GeF Germanium monofluoride 2ΠC∞v
803 GeF+ Germanium monofluoride cation 1ΣC∞v
804 GeCl Germanium monochloride 2ΠC∞v
805 GeCl+ Germanium monochloride cation   
806 SiBr Silicon monobromide 2ΠC∞v
807 SiBr+ Silicon monobromide cation   
808 NF nitrogen fluoride 3ΣC∞v
809 NF nitrogen fluoride 1ΣC∞v
810 NF- nitrogen monofluorine anion 2ΠC∞v
811 NF+ nitrogen monofluoirde cation 2ΠC∞v
812 NCl nitrogen monochloride 3ΣC∞v
813 NCl nitrogen monochloride 1ΣC∞v
814 NCl- nitrogen monochloride anion 2ΠC∞v
815 NCl+ nitrogen monochloride cation 2ΠC∞v
816 PF phosphorus monofluoride 3ΣC∞v
817 PF phosphorus monofluoride 1ΔC∞v
818 PF- phosphorus monofluoride anion 2ΠC∞v
819 PF+ phosphorus monofluoride cation 2ΠC∞v
820 PCl phosphorus chloride 3ΣC∞v
821 PCl phosphorus chloride 1ΣC∞v
822 PCl- phosphorus monochloride anion 2ΠC∞v
823 PCl+ phosphorus monochloride cation 2ΠC∞v
824 AsF Arsenic monofluoride 3ΣC∞v
825 AsF Arsenic monofluoride 1ΔC∞v
826 NBr nitrogen monobromide 3Σ-C∞v
827 AsCl Arsenic monochloride 3ΣC∞v
828 PBr Phosphorus monobromide   
829 FO Oxygen monofluoride 2ΠC∞v
830 FO- flourine oxide anion 1ΣC∞v
831 FO+ fluorine monoxide cation 3ΣC∞v
832 ClO Monochlorine monoxide 2ΠC∞v
833 ClO- chlorine monoxide anion 1ΣC∞v
834 ClO+ chlorine monoxide cation 3ΣC∞v
835 ClO+ chlorine monoxide cation 1ΣC∞v
836 SF Monosulfur monofluoride 2ΠC∞v
837 SF- sulfur monofluoride anion 1ΣC∞v
838 SF+ sulfur monofluoride cation 3ΣC∞v
839 SF+ sulfur monofluoride cation 1ΣC∞v
840 SCl sulfur monochloride 2ΠC∞v
841 SCl- sulfur monochloride anion 1ΣC∞v
842 SCl+ sulfur monochloride cation 3ΣgC∞v
843 SCl+ sulfur monochloride cation 1ΣC∞v
844 BrO Bromine monoxide 2ΠC∞v
845 BrO- Bromine monoxide anion 1ΣC∞v
846 BrO+ Bromine monoxide cation   
847 SeF Selenium monofluoride 2ΠC∞v
848 SBr Sulfur monobromide radical   
849 SBr+ Sulfur monobromide cation   
850 SeCl Selenium monochloride 2ΠC∞v
851 SeBr Selenium monobromide   
852 BrCl Bromine monochloride 1ΣC∞v
853 F2 Fluorine diatomic 1ΣgD∞h
854 F2- flourine diatomic anion 2ΣuD∞h
855 F2+ flourine diatomic cation 2ΠgD∞h
856 ClF Chlorine monofluoride 1Σ+C∞v
857 ClF- clorine monofluoride anion 2ΣC∞v
858 ClF+ clorine monofluoride cation 2ΠC∞v
859 Cl2 Chlorine diatomic 1ΣgD∞h
860 Cl2- chlorine diatomic anion 2ΣuD∞h
861 Cl2+ chlorine diatomic cation 2ΠgD∞h
862 BrF Bromine monofluoride 1ΣC∞v
863 BrF- bromine fluoride anion 2ΣC∞v
864 BrCl- bromine chloride anion 2ΣC∞v
865 BrCl+ bromine chloride cation 2ΠC∞v
866 Br2 Bromine diatomic 1ΣgD∞h
867 Br2- bromine diatomic anion 2ΣuD∞h
868 Br2+ bromine diatomic cation 2ΠgD∞h
869 HCF Fluoromethylene 1A'Cs
870 HCF Fluoromethylene 3A"Cs
871 HCCl Chloromethylene 1A'Cs
872 HCCl Chloromethylene 3A"Cs
873 HSiF fluorosilylene   
874 HSiCl Chlorosilylene   
875 HSiBr monobromosilylene   
876 CHBr bromomethylene 1A'Cs
877 CHBr bromomethylene 3A"Cs
878 HOF Hypofluorous acid 1A'Cs
879 DOCl Hypochlorous acid-d 1A'Cs
880 HOCl hypochlorous acid 1A'Cs
881 HOCl+ hypochlorous acid cation   
882 HOBr Hypobromous acid 1A'Cs
883 HOBr+ Hypobromous acid cation 2A"Cs
884 F2H+ Fluorine, protonated 1A'Cs
885 FHF- Hydrogen difluoride anion 1ΣgD∞h
886 ClFH+ Chlorine fluoride, F-protonated   
887 FClH+ Chlorine fluoride, Cl-protonated   
888 Cl2H+ Chlorine, protonated 1A'Cs
889 CH2Br bromomethyl radical 2A'Cs
890 CH2Br bromomethyl radical   
891 CH2F fluoromethyl radical 2ACs
892 CH2F+ fluoromethyl cation   
893 CH2Cl+ chloromethyl cation   
894 CH2Cl chloromethyl radical 2A'Cs
895 CH2Cl chloromethyl radical 2B1C2v
896 NH2F monofluoroamine 1A'Cs
897 NH2Cl chloramine 1A'Cs
898 CH3F+ methyl fluoride cation   
899 CD3F methylfluoride-d3 1A1C3v
900 CH3F Methyl fluoride 1A1C3v
901 CD3Cl methyl chloride d3 1A1C3v
902 CH3Cl Methyl chloride 1A1C3v
903 CH3Cl+ Methyl chloride cation   
904 SiH3F monofluorosilane 1A1C3v
905 SiH3Cl chlorosilane 1A1C1
906 CH3Br methyl bromide 1A1C3v
907 GeH3F monofluorogermane   
908 GeH3Cl monochlorogermane   
909 SiH3Br bromosilane 1A1C3v
910 CH3I methyl iodide 1A1C3v
911 NH3Cl+ protonated monochloroammonia   
912 CH3ClH+ methyl chloride, protonated   
913 NH4Cl Ammonium chloride   
914 LiNe+ Lithium Neon cation   
915 Ne2 Neon diatomic 1ΣgD∞h
916 Ne2+ Neon diatomic cation 2ΣuD∞h
917 Ar2 Argon diatomic 1SgD∞h
918 Ar2+ Argon diatomic cation 2ΣuD∞h
919 Li3 Lithium trimer 2B2C2v
920 Li3+ Lithium trimer cation 1A1'D3h
921 C3 carbon trimer 1ΣgD∞h
922 C3 carbon trimer 1A1C2v
923 C3+ carbon trimer cation 2ΣuD∞h
924 SiC2 Silicon dicarbide   
925 C3H3 cyclopropenyl radical 2A'Cs
926 C3H3 Propargyl radical 2B1Cs
927 C3H3- Propargyl anion 1A'Cs
928 C3H3+ Propargyl cation 1A1C2v
929 C3H4 cyclopropene 1A1C2v
930 CH2CCH2 allene 1A1D2d
931 CH3CCH propyne 1A'C3v
932 C3H5 Allyl radical 2A2C2v
933 C3H5+ Allyl cation 1A1C2v
934 CH3CHCH 1-propenyl radical 2A'Cs
935 Zn(CH3)2 dimethyl zinc 1A1'D3h
936 C3H6 Cyclopropane 1A1'D3h
937 CH2CHCH3 Propene 1A'Cs
938 C3H7 n-Propyl radical 2A"C1
939 C3H7+ cyclopropane, protonated   
940 CH3CHCH3 Isopropyl radical 2AC2
941 CH3CHCH3+ Isopropyl cation 1AC2
942 C3H8 Propane 1A1C2v
943 SiH2(CH3)2 dimethylsilane 1A1C2v
944 Si3H8 trisilane   
945 LiCN lithium cyanide 1ΣC*V LiCN
946 LiCN lithium cyanide 1A'Cs
947 LiCN lithium cyanide 1ΣC*V LiNC
948 NaCN Sodium Cyanide 1ΣC∞v
949 NaCN Sodium Cyanide 1ACs
950 NaCN Sodium Cyanide 1ΣC∞v
951 KCN Potassium cyanide 1ΣC∞v
952 KCN Potassium cyanide 1ΣC∞v
953 KCN Potassium cyanide 1A'Cs
954 ZnCN Zinc monocyanide 2ΣC∞v
955 ZnNC Zinc isocyanide 2ΣC∞v
956 AlCN Aluminum monocyanide   
957 AlNC Aluminum isocyanide   
958 CN2 3H-Diazirin-3-ylidene 1A1C2v
959 CNN Diazocarbene   
960 NCN Cyanoimidogen 3ΣgD∞h
961 NCN Cyanoimidogen 1ΣgD∞h
962 N3 azide radical 2ΠgD∞h
963 N3- azide anion 1ΣGD∞h
964 N3+ azide cation 3ΣgD∞h
965 N3+ azide cation 3ΣC∞v
966 HCCN cyanomethylene 3A"Cs
967 HCCN cyanomethylene 3ΣC∞v
968 HCCN cyanomethylene   
969 HN3 hydrogen azide 1A'Cs
970 HN3+ Hydrazoic acid cation   
971 HNCNH diiminomethane 1AC2
972 CH2N2 diazirine 1A1C2v
973 CH2NN diazomethane 1A1C2v
974 NH2CN cyanamide 1A'Cs
975 NH2CN cyanamide 1A1C2v
976 HNNNH+ 1,2-Triazadienium   
977 NH2NN+ hydrazoic acid, protonated   
978 CH3CN Acetonitrile 1A1C3v
979 CH3CN- acetonitrile anion 2EC3v
980 CH3CN- acetonitrile anion 2A'Cs
981 CH3CN+ Acetonitrile cation 2EC3v
982 CH3CN+ Acetonitrile cation 2A"Cs
983 CH3NC methyl isocyanide 1A1C3v
984 CHNCH2 2H-Azirine   
985 CHNHCH 1H-Azirine   
986 H2CCNH Ethenimine   
987 H2CNCH methyleneaminomethylene   
988 HCCNH2 Ethynamine   
989 HCNCH2+ 2H-Azirine cation   
990 HNCNH2+ diiminomethane, protonated 1A'Cs
991 NCNH3+ Cyanamide, protonated 1A1C3v
992 NH2CNH+ cyanamide, cn protonated   
993 NH3CN+ cyanamide, amine protonated   
994 CH2CHNH vinylazine 2A"CS cis
995 CH2CHNH vinylazine 2A"CS trans
996 CH3CHN methylmethaniminyl radical 2A'Cs
997 C2H5N Aziridine 1A'C1
998 CH2CHNH2 aminoethene 1AC1
999 CH2NCH3 N-methylmethanimine 1A'Cs
1000 CH3CHNH ethanimine 1A'CS NH up
1001 CH3CHNH ethanimine 1A'CS NH down
1002 C2H5NH+ Protonated Aziridine 1A1C2v
1003 C2H6N+ aziridine, protonated 1A1C2v
1004 NH2CH2NH2 diaminomethane 1A1C2v
1005 CH3CH2NH2 Ethylamine 1A'Cs
1006 CH3CH2NH2 Ethylamine   
1007 CH3NHCH3 Dimethylamine 1A'Cs
1008 CH3PHCH3 dimethylphosphine 1A'Cs
1009 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1010 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1011 Li2O dilithium oxide 1ΣgD∞h
1012 Li2O+ dilithium oxide cation 2ΠD∞h
1013 Li2S dilithium sulfide 1ΣGD∞h
1014 Li2S dilithium sulfide 1A1C2v
1015 Na2O disodium monoxide 1ΣgLinear
1016 Na2O disodium monoxide 1A1C2v
1017 Na2S Sodium sulfide   
1018 Na2S Sodium sulfide   
1019 LiO2 Lithium dioxide   
1020 NaO2 Sodium superoxide   
1021 CCO Dicarbon monoxide 3ΣC∞v
1022 CCO Dicarbon monoxide 1ΠC∞v
1023 CNO- fulminate 1ΣC∞v
1024 NCO isocyanato radical 2ΠC∞v
1025 NCO- cyanate 1ΣC∞v
1026 SCN thiocyanato radical 2ΠC∞v
1027 SCN- thiocyanide anion 1ΣC∞v
1028 BO2 Boron dioxide 2A'D∞h
1029 BO2- Boron dioxide anion 1ΣgD∞h
1030 BO2+ Boron dioxide cation 3ΣgD∞h
1031 N2O Nitrous oxide 1ΣC∞v
1032 N2O- Nitrous oxide anion 2A'Cs
1033 N2O+ Nitrous oxide cation 2ΠC∞v
1034 NNS Nitrogen sulfide 1ΣC∞v
1035 PPO Phosphorus oxide phosphide 1ΣC∞v
1036 CO2 Carbon dioxide 1ΣgD∞h
1037 CO2- Carbon dioxide anion 2A1C2v
1038 CO2+ Carbon dioxide cation 2ΠgD∞h
1039 CO2+ Carbon dioxide cation 2ΠC∞v
1040 OCS Carbonyl sulfide 1ΣC∞v
1041 OCS+ Carbonyl sulfide cation 2ΠC∞v
1042 SiO2 silicon dioxide 1ΣgD∞h
1043 CS2 Carbon disulfide 1ΣgD∞h
1044 CS2- Carbon disulfide anion 2A1C2v
1045 CS2+ Carbon disulfide cation 2ΠD∞h
1046 TiO2 Titanium dioxide 1A1C2v
1047 SiS2 Silicon disulfide 1ΣGD∞h
1048 GeO2 Germanium dioxide 1ΣgD∞h
1049 OCSe Carbonyl selenide 1ΣC∞v
1050 SCSe Carbon sulfide selenide   
1051 GeS2 Germanium disulfide 1ΣGD∞h
1052 CSe2 Carbon diselenide 1A1D∞h
1053 NO2 Nitrogen dioxide 2A1C2v
1054 NO2- Nitrogen dioxide anion 1A1C2v
1055 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1056 NSO sulfinyl amidogen   
1057 PO2 Phosphorus dioxide 2A1C2v
1058 PO2- Phosphorus dioxide anion 1A1C2v
1059 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1060 SNO Nitrogen oxide sulfide   
1061 AsO2 Aresenic dioxide 2A1C2v
1062 O3 Ozone 1A1Cs
1063 O3- Ozone anion 2B1C2v
1064 O3+ Ozone cation 2A1C2v
1065 SO2 Sulfur dioxide 1A1C2v
1066 SO2- Sulfur dioxide anion 2B1C2v
1067 SO2+ Sulfur dioxide cation 2A1C2v
1068 SSO Disulfur monoxide 1A'Cs
1069 S3 Sulfur trimer 1A1C2v
1070 S3 Sulfur trimer   
1071 S3- Sulfur trimer anion 2B1C2v
1072 S3+ Sulfur trimer cation 2B2C2v
1073 SeO2 Selenium dioxide 1A1C2v
1074 SeO2+ Selenium dioxide cation 2A1C2v
1075 HCCO ketenyl radical 2ΠC∞v
1076 HCCO ketenyl radical 2A"Cs
1077 HCNO fulminic acid 1ΣC∞v
1078 HCNO fulminic acid 1A'Cs
1079 HNCO Isocyanic acid 1A'Cs
1080 HOCN cyanic acid 1A'Cs
1081 HNCS Isothiocyanic acid   
1082 HSCN thiocyanic acid 1A'Cs
1083 HCO2- formate anion 1A1C2v
1084 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1085 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1086 HCOO formate neutral radical 2A'Cs
1087 HOCO Hydrocarboxyl radical 1A'cis
1088 HOCO Hydrocarboxyl radical 1A'trans
1089 HOCO+ Hydrocarboxyl cation 1A'Cs
1090 HNO2 Nitrous acid 1A'Cs
1091 HNO2+ nitrous acid cation 2A'Cs
1092 O3H+ protonated ozone 1A'Cs
1093 O3H+ protonated ozone   
1094 SO2H+ protonated sulfur dioxide 1A'Cs
1095 C2H2O Oxirene 1A1C2v
1096 CH2CO Ketene 1A1C2v
1097 CH2CO+ Ketene cation 2B1C2v
1098 HCCOH ethynol 1A'Cs
1099 CH2CS Thioketene   
1100 Be(OH)2 Beryllium hydroxide   
1101 Be(OH)2 Beryllium hydroxide   
1102 Mg(OH)2 Magnesium dihydroxide 1AC2
1103 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1104 NH2NO Nitrosamide 1AC1
1105 CH2O2 Dioxirane 1A1C2v
1106 H2COO Dioxymethyl radical 2A'Cs
1107 H2COO+ dioxymethyl cation 2A'Cs
1108 HCOOH Formic acid 1A'Cs
1109 HCOOH Formic acid   
1110 H2O3 Hydrogen trioxide 1AC2
1111 HSSSH trisulfane 1AC2
1112 HSSSH trisulfane 1A'Cs
1113 NaOCH3 Sodium methoxide 1A1C3v
1114 CH2BOH hydroxy(methylene)borane 1A'Cs
1115 BH3CO Borane carbonyl 1A1C3v
1116 CH3BO Borane, methyloxo- 1A1C3v
1117 CH2CHO Vinyloxy radical 2A"Cs
1118 CH2COH+ ketene, protonated   
1119 CH3CO Acetyl radical 2A'Cs
1120 CH3CO+ acetyl cation 1A1C3v
1121 CH2NOH formaldoxime 1A'Cs
1122 CH3NO nitrosomethane 1A'Cs
1123 CHONH2 formamide 1A'Planar
1124 CHONH2 formamide 1ANon-Planar
1125 CNOH3 1,2-oxaziridine 1AC1
1126 HOCHNH hydroxymethylimine 1A'CS H all up
1127 HOCHNH hydroxymethylimine 1A'CS OH down
1128 HOCHNH hydroxymethylimine 1A'CS CH up
1129 CHSNH2 thioformamide   
1130 NHCHSH Methanimidothioic acid   
1131 CH2OOH CH2OOH radical 2AC1
1132 CH3OO methylperoxy radical 2A"Cs
1133 CH3OO- methylperoxy anion 1A'Cs
1134 CH3OO+ methylperoxy cation 1A'Cs
1135 C2H4O Ethylene oxide 1A1C2v
1136 C2H4O+ ethylene oxide cation   
1137 CH2CHOH ethenol 1A'Cs
1138 CH3CHO Acetaldehyde 1A'Cs
1139 CH3CHO+ acetaldehyde cation   
1140 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1141 C2H4S Thiirane 1A1C2v
1142 CH2CHSH Ethenethiol   
1143 CH3CHS Thioacetaldehyde 1A'C1
1144 H2CONH2+ protonated formamide 1A'Cs
1145 NH2CHOH+ Formamide, O-protonated   
1146 CH2(OH)2 methanediol 1AC2
1147 CH3SSH Hydrogen methyl disulfide   
1148 HSCH2SH Methanedithiol   
1149 C2H4OH+ ethylene oxide, protonated 1A'Cs
1150 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1151 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1152 CH3CH2O Ethoxy radical 2A'Cs
1153 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1154 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1155 CH3OCH2 methoxymethyl radical 2AC1
1156 NH2CH2OH aminomethanol   
1157 CH3CH2OH Ethanol 1A'Cs
1158 CH3OCH3 Dimethyl ether 1A1C2v
1159 CH3CH2SH ethanethiol 1A'Cs
1160 CH3CH2SH ethanethiol 1AC1
1161 CH3SCH3 Dimethyl sulfide 1A1C2v
1162 CH3SCH3+ dimethyl sulfide cation   
1163 CH3SeCH3 dimethylselenide 1A1C2v
1164 CuF2 Copper difluoride 2ΠgD∞h
1165 ZnF2 Zinc difluoride 1ΣGD∞h
1166 CNF iso cyanogen fluoride 1ΣC∞v
1167 ClCN chlorocyanogen 1ΣC∞v
1168 BrCN Cyanogen bromide 1ΣC∞v
1169 FBO Boron monofluoride monoxide   
1170 BeF2 Beryllium fluoride 1ΣgD∞h
1171 MgF2 Magnesium fluoride 1ΣgD∞h
1172 BeCl2 Beryllium chloride 1ΣgD∞h
1173 MgCl2 Magnesium dichloride 1ΣgC2v
1174 CaCl2 Calcium Chloride 1ΣgD∞h
1175 ZnCl2 Zinc dichloride 1ΣGD∞h
1176 BeBr2 Beryllium bromide   
1177 CaBr2 Calcium dibromide   
1178 CaF2 Calcium difluoride 1ΣgC2v
1179 FCO Carbonyl fluoride 2A'Cs
1180 FCO+ Carbonyl fluoride cation 1ΣC∞v
1181 ClCO carbonyl monochloride 2A'Cs
1182 BF2 Boron difluoride radical 2A1C2v
1183 FNO Nitrosyl fluoride 1A'Cs
1184 ClNO Nitrosyl chloride 1A'Cs
1185 FNS Thionitrosyl fluoride 1A'Cs
1186 FSN Thiazyl fluoride 1A'Cs
1187 OPCl Phosphorus oxychloride   
1188 BrNO Nitrosyl bromide 1A'Cs
1189 CF2 Difluoromethylene 1A1D∞h
1190 CF2 Difluoromethylene 3B1C2v
1191 CF2- Difluoromethylene anion 2B1C2v
1192 CF2+ Difluoromethylene cation 2A1C2v
1193 CFCl chlorofluoromethylene 1A'Cs
1194 SiF2 Silicon difluoride 1A1C2v
1195 SiF2 Silicon difluoride 3B1C2v
1196 SiF2+ Silicon difluoride cation 2A1C2v
1197 CCl2 dichloromethylene 1A1C2v
1198 CCl2- dichloromethylene anion 2B1C2v
1199 CCl2+ dichloromethylene cation 2A1C2v
1200 SiCl2 Dichlorosilylene 1A1C2v
1201 GeF2 Germanium difluoride 1A1C2v
1202 GeCl2 Germanium dichloride 1A1C2v
1203 CBr2 dibromomethylene 1A1C2v
1204 CBr2 dibromomethylene 3B1C2v
1205 FOO Dioxygen monofluoride radical 2A"Cs
1206 FOO+ Fluorine dioxide cation   
1207 ClOO chloroperoxy radical 2A"Cs
1208 ClOO+ chloroperoxy cation 1A'Cs
1209 OClO Chlorine dioxide 2B1D∞h
1210 OClO- Chlorine dioxide anion 1A'Cs
1211 OClO+ Chlorine dioxide cation 1A1C2v
1212 ClSO Sulfur chloride oxide 2A"Cs
1213 ClS2 Sulfur chloride 2A"Cs
1214 BrOO Bromine dioxide   
1215 OBrO Bromine dioxide radical 2B1C2v
1216 NF2 Difluoroamino radical 2B1C2v
1217 NF2+ Difluoroamino cation 1A1C2v
1218 PF2 Phosphorus difluoride   
1219 PF2+ Phosphorus difluoride cation   
1220 FClO chlorosyl fluoride 1A'Cs
1221 F2O Difluorine monoxide 1A1C2v
1222 ClOF Chlorine hypofluorite 1A'Cs
1223 SF2 sulfur difluoride 1A1C2v
1224 SF2- sulfur difluoride anion 2A'Cs
1225 SF2- sulfur difluoride anion 2ΠD∞h
1226 SF2+ sulfur difluoride cation 2B1C2v
1227 Cl2O Dichlorine monoxide 1A1C2v
1228 SCl2 Sulfur dichloride 1A1C2v
1229 SeF2 Selenium difluoride   
1230 BrOCl Bromine hypochlorite 1A'Cs
1231 SeCl2 Selenium Dichloride   
1232 SBr2 Sulfur dibromide   
1233 SeBr2 Selenium dibromide   
1234 BrOBr Bromine oxide 1A1C2v
1235 F3- trifluoride anion 1ΣgD∞h
1236 Cl3- trichloride anion 1ΣgD∞h
1237 Br3- tribromide anion   
1238 SFCl Sulfur chloride fluoride   
1239 HCCF Fluoroacetylene 1ΣC∞v
1240 HCCF+ fluoroacetylene cation 2ΠC∞v
1241 HCCCl Chloroacetylene 1ΣC∞v
1242 HCCBr bromoacetylene 1ΣC∞v
1243 HFCO formyl fluoride 1A'Cs
1244 HFCO+ formyl fluoride cation 2A'Cs
1245 COHCl Formyl chloride 1A'Cs
1246 COHBr Formyl bromide 1A'Cs
1247 BHF2 Difluoroborane 1A1C2v
1248 BHCl2 Borane, dichloro- 1A1C2v
1249 CHCl2 dichloromethyl radical 2B1C2v
1250 CHCl2 dichloromethyl radical 2A'Cs
1251 CHF2 difluoromethyl radical 2ACs
1252 CHF2+ difluoromethyl cation   
1253 CHFCl Chlorofluoromethyl radical   
1254 CHFCl+ Chlorofluoromethyl cation   
1255 CHCl2+ dichloromethyl cation   
1256 CHBr2 dibromomethyl radical   
1257 HOClO Chlorous acid 1AC1
1258 NHF2 difluoramine   
1259 NHCl2 dichloroamine   
1260 CH2F2 Methane, difluoro- 1A1C2v
1261 CH2FCl fluorochloromethane 1A'Cs
1262 SiH2F2 difluorosilane   
1263 CH2Cl2 Methylene chloride 1A1C2v
1264 CH2BrF Methane, bromofluoro- 1A'Cs
1265 CH2BrCl Methane, bromochloro- 1A'Cs
1266 CH2FI fluoroiodomethane   
1267 CH2Br2 dibromomethane 1A1C2v
1268 CH2I2 Diiodomethane   
1269 SiH2Cl2 dichlorosilane 1A1C2v
1270 CH3MgBr Methyl Magnesium Bromide   
1271 CH2CHF Ethene, fluoro- 1A'Cs
1272 C2H3Cl Ethene, chloro- 1A'Cs
1273 C2H3Br vinyl bromide 1A'Cs
1274 CH2FOH fluoromethanol   
1275 CH3OCl methyl hypochlorite 1A'Cs
1276 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1277 CHClCH3 1-chloroethyl radical 2AC1
1278 C2H5F fluoroethane 1A'Cs
1279 CH3CH2Cl Ethyl chloride 1A'Cs
1280 C2H5Br Ethyl bromide 1A'Cs
1281 KrF2 Krypton difluoride 1ΣGD∞h
1282 B4H10 Tetraborane(10) 1A1C2v
1283 C4 Carbon tetramer 3ΣgD∞h
1284 C4 Carbon tetramer   
1285 C4+ Carbon tetramer cation 2ΠgD∞h
1286 C4H2 Diacetylene 1ΣgD∞h
1287 C4H2+ diacetlyene cation 2ΠgD∞h
1288 C2H3CCH 1-Buten-3-yne 1A'C1
1289 C4H4 cyclobutadiene 1AgD2h
1290 C4H4 Tetrahedrane   
1291 H2CCCCH2 Butatriene 1AgD2h
1292 C4H6 1-Methylcyclopropene 1AC1
1293 C4H6 Cyclobutene 1A1C2v
1294 C4H6 Methylenecyclopropane 1A1C2v
1295 CH2CCHCH3 1,2-Butadiene 1A'C1
1296 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1297 CH2CHCHCH2 1,3-Butadiene 1AC2
1298 CH3CCCH3 2-Butyne 1A1'D3h
1299 CHCCH2CH3 1-Butyne 1A'Cs
1300 CH3CHCHCH2 methylallyl radical 2A"Cs
1301 C4H8 methylcyclopropane 1A'Cs
1302 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1303 CH2CHCH2CH3 1-Butene 1AC1
1304 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1305 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1306 Al(CH3)3 trimethyl aluminum 1A'C3h
1307 C(CH3)3 Tert-butyl radical 2A"C3v
1308 CH2CH(CH3)2 Isobutyl radical 2A'C1
1309 CH3CHCH2CH3 2-Butyl radical 1AC1
1310 CH3CH(CH3)CH3 Isobutane 1A1C3v
1311 CH3CH2CH2CH3 Butane 1AgAnti
1312 CH3CH2CH2CH3 Butane 1AGauche
1313 Li3N trilithium nitride 1A'D3h
1314 Li3N trilithium nitride 1A1C3v
1315 C2N2 Cyanogen 1ΣgD∞h
1316 C2N2+ Cyanogen cation 2ΠgD∞h
1317 P4 Phosphorus tetramer 1A1Td
1318 As4 Arsenic tetramer 1A1Td
1319 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1320 H2CNCN cyanamide, methylene   
1321 HNCCNH Ethenediimine   
1322 C3H3N acrylonitrile 1A'Cs
1323 C3H3N+ acrylonitrile cation 2A"Cs
1324 CH3N3 methyl azide 1A'Cs
1325 NH2CCNH2 Diaminoacetylene 1AC2
1326 NH2CCNH2 Diaminoacetylene 1A1D2d
1327 NH2CH2CN Aminoacetonitrile 1A'Cs
1328 CH3NHN2+ methyl azide, protonated 1AC1
1329 C2H5CN ethyl cyanide 1A'Cs
1330 CH5N3 Guanidine 1AC1
1331 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1332 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1333 H2NCHCHNH2 diaminoethylene   
1334 CH6N3+ guanidinium 1A1'D3h
1335 CH6N3+ guanidinium 1A1D3
1336 C3H7N Cyclopropylamine 1A'C1
1337 CH7N3 triaminomethane   
1338 C4H8 cyclobutane 1A1D2d
1339 C2H8N2 Ethylenediamine 1AgC2h
1340 CH3NHNHCH3 dimethyl hydrazine 1AC2
1341 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1342 N(CH3)3 Trimethylamine 1A1C3v
1343 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1344 P(CH3)3 trimethylphosphine 1A1C3v
1345 N(SiH3)3 trisilylamine   
1346 (CH3)3NH+ protonated trimethyl amine   
1347 C3H7NH3+ n-propylamine, protonated 1A'Cs
1348 Na2O2 disodium dioxide   
1349 K2O2 dipotassium dioxide   
1350 C3O Tricarbon monoxide 1ΣC∞v
1351 B2O2 Diboron dioxide 1ΣgD∞h
1352 ONNO NO dimer 1Agtrans C2H
1353 ONNO NO dimer 1A1cis C2V
1354 S2N2 Disulfur dinitride 1AGD2h
1355 CO3-- carbonate 1A1'D3h
1356 CS3-- Carbonotrithioate   
1357 NO3- nitrate anion 1A1'D3h
1358 NO3+ nitrogen trioxide cation 1A1C2v
1359 NO3+ nitrogen trioxide cation 1A1'D3h
1360 SO3 Sulfur trioxide 1A1'D3h
1361 SO3- Sulfur trioxide anion 2A1pyramidal
1362 SO3- Sulfur trioxide anion 2A2"planar
1363 SO3-- Sulfate dianion   
1364 SO3+ Sulfur trioxide cation 2A2'D3h
1365 SeO3 selenium trioxide 1A1'D3h
1366 S4 Sulfur tetramer   
1367 S4 Sulfur tetramer   
1368 S4 Sulfur tetramer   
1369 HCO3- bicarbonate anion   
1370 HNO3 Nitric acid 1A'Cs
1371 HSO3 Hydroxysulfonyl radical 2AC1
1372 NH2NO2 nitramide 1A'Cs
1373 C3H2O Propadienal   
1374 C3H2O Propadienal   
1375 C2H2O2 Ethanedial 1AgC2h
1376 H2CO3 Carbonic acid 1A1C2v
1377 H2NO3+ Nitric Acid, Protonated 1A1C2v
1378 H2SO3 Sulfurous acid 1A'Cs
1379 C2H3NO Nitrosoethylene   
1380 CH3NCO methylisocyante   
1381 HOCH2CN cyanomethanol   
1382 CH3COO- acetate anion 1A'eclipsed
1383 CH3NO2 Methane, nitro- 1A'Cs
1384 CH3ONO Methyl nitrite 1A'C1
1385 NH2COOH Carbamic acid 1A'Cs
1386 NH2COOH Carbamic acid 1AC1
1387 H3BO3 Boric acid 1A'C3h
1388 H3AlO3 Aluminum hydroxide   
1389 H3CO3+ carbonic acid, protonated 1A'C3h
1390 C3H4O allenol 1A'Cs
1391 C3H4O Cyclopropanone 1A1C2v
1392 CH2CHCHO Acrolein 1A'Cs
1393 CH2CHCHO Acrolein   
1394 NH2CONH2 Urea 1AC2
1395 NH2CONH2 Urea 1A'Cs
1396 NH2CONH2 Urea 1A1C2v
1397 NH2CSNH2 Thiourea 1AC2
1398 C2H4O2 1,3-dioxetane 1AgD2h
1399 CH3COOH Acetic acid 1A'Cs
1400 CH3OCHO methyl formate 1A'Cs
1401 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1402 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1403 NH3COOH+ protonated Carbamic acid 1A'Cs
1404 CH3COCH2 Acetonyl radical 2A"Cs
1405 CH2C(OH)NH2 1-amino vinyl alchohol   
1406 CH3C(OH)=NH Ethaninidic acid   
1407 CH3CHNOH Acetaldoxime 1A'CS trans
1408 CH3CHNOH Acetaldoxime 1A'CS cis
1409 CH3CONH2 Acetamide 1A'C1
1410 HCONHCH3 N-methylformamide 1A'CS cis
1411 HCONHCH3 N-methylformamide 1A'CS trans
1412 CH3CSNH2 Ethanethioamide   
1413 CH5N2O+ urea, N-protonated 1A'Cs
1414 H2NCOHNH2+ urea, protonated 1A'Cs
1415 C2H5OO ethylperoxy radical 2A'Cs
1416 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1417 C3H5OH Cyclopropanol 1AC1
1418 C3H6O 2-Propen-1-ol 1AC1
1419 C3H6O Acetone enol 1A'Cs
1420 C3H6O Oxetane 1A1C2v
1421 C3H6O Oxetane 1A'Cs
1422 C3H6O Propylene oxide 1AC1
1423 CH3CH2CHO Propanal 1A'Cs
1424 CH3COCH3 Acetone 1A1C2v
1425 CH3COCH3- acetone anion 2A'Cs
1426 C3H6S Thietane 1A'Cs
1427 C3H6S Thiirane, methyl- 1AC1
1428 CH3CSCH3 Thioacetone 1A1C2v
1429 C2H6O2 1,2-Ethanediol 1AgC2h
1430 CH3OOCH3 dimethylperoxide 1AgC2h
1431 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1432 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1433 CH3SSCH3 Disulfide, dimethyl 1AC2
1434 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1435 C3H7OH 1-Propanol 1A'Cs
1436 C3H7OH 1-Propanol   
1437 CH3CHOHCH3 Isopropyl alcohol 1AC1
1438 CH3OC2H5 Ethane, methoxy- 1A'Cs
1439 C3H7SH 1-Propanethiol 1A'Cs
1440 CH3CHSHCH3 2-Propanethiol 1A'Cs
1441 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1442 Li2F2 Lithium fluoride dimer   
1443 Na2Cl2 Disodium dichloride 1AgC2h
1444 C2F2 difluoroacetylene 1ΣgD∞h
1445 C2Cl2 dichloroacetylene 1ΣgC2h
1446 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1447 FNO2 Nitryl fluoride 1A1C2v
1448 FONO Nitrosyl hypofluorite 1A'CS cis
1449 ClNO2 Nitryl chloride 1A1C2v
1450 ClONO chlorine nitrite 1A'CS cis
1451 BrONO Bromine nitrite 1A'CS trans
1452 N2F2 (Z)-Difluorodiazene 1A1C2v
1453 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1454 CF2O Carbonic difluoride 1A1C2v
1455 CF2O+ Carbonic difluoride cation   
1456 COFCl Carbonic chloride fluoride 1A'Cs
1457 CCl2O Phosgene 1A1C2v
1458 Cl2CS Thiophosgene 1A1C2v
1459 COBr2 Carbonic dibromide 1A1C2v
1460 BF3 Borane, trifluoro- 1A'D3h
1461 BF3- Borane, trifluoro- anion 2A1D3h
1462 BF3- Borane, trifluoro- anion 2A1C3v
1463 BF3+ boron trifluoride cation 2A2'D3h
1464 BF3+ boron trifluoride cation 2B2C2v
1465 BF3+ boron trifluoride cation   
1466 AlF3 Aluminum trifluoride 1A1'D3h
1467 BClF2 Chlorodifluoroborane   
1468 AlF2Cl Aluminum chloride difluoride 1A1C2v
1469 ScF3 Scandium trifluoride 1A1'D3h
1470 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1471 BCl3 Borane, trichloro- 1A1'D3h
1472 BCl3+ Boron Trichloride cation   
1473 GaF3 Gallium trifluoride 1A1'D3h
1474 AlCl3 Aluminum trichloride 1A1'D3h
1475 GaCl3 Gallium trichloride 1A1'D3h
1476 BBr3 Boron tribromide 1A1'D3h
1477 ClO3- chlorate anion 1A1C3v
1478 CF3 Trifluoromethyl radical 2A1C3v
1479 CF3- Trifluoromethyl anion 1A1C3v
1480 CF3+ Trifluoromethyl cation 1A1'D3h
1481 CF2Cl difluorochloromethyl radical   
1482 SiF3 Silicon trifluoride radical 2A1C3v
1483 SiF3+ Silicon trifluoride cation 1A1'D3h
1484 CFCl2 dichlorofluoromethyl radical   
1485 CCl3 Trichloromethyl radical 2A1C3
1486 CCl3- Trichloromethyl anion 1A1C3v
1487 CCl3+ Trichloromethyl cation 1A1'D3h
1488 SiCl3 trichlorosilyl radical 2A1C3v
1489 SiCl3+ trichlorosilyl cation 1A1'D3h
1490 CBr3 tribromomethyl radical   
1491 FOOF Perfluoroperoxide 1AC2
1492 ClO2F Chloryl fluoride 1A'Cs
1493 F2SO Thionyl Fluoride 1A'Cs
1494 ClOOCl Dichlorine dioxide 1AC2
1495 FSSF Difluorodisulfane 1AC2
1496 S2F2 Thio-thionyl fluoride 1A'Cs
1497 SOCl2 thionyl chloride 1A'Cs
1498 SSCl2 Thiothionyl chloride   
1499 SeOCl2 selenium oxychloride 1A'Cs
1500 NF3 Nitrogen trifluoride 1A1C3v
1501 NF3- Nitrogen trifluoride anion 2A1C3v
1502 NF3- Nitrogen trifluoride anion 2ACs
1503 NF3+ Nitrogen trifluoride cation 2A1C3v
1504 PF3 Phosphorus trifluoride 1A1C3v
1505 NCl3 nitrogen trichloride 1A1C3v
1506 AsF3 Arsenic trifluoride 1A1C3v
1507 PCl3 Phosphorus trichloride 1A1C3v
1508 AsCl3 Arsenous trichloride 1A1C3v
1509 NBr3 Nitrogen Tribromide 1A1C3v
1510 PBr3 Phosphorus tribromide 1A1C3v
1511 ClSSCl Disulfur dichloride 1AC2
1512 SF3 Sulfur trifluoride 2A'Cs
1513 ClF3 Chlorine trifluoride 1A1'D3h
1514 ClF3 Chlorine trifluoride 1A1C2v
1515 BrF3 Bromine trifluoride 1A1C2v
1516 HClO3 Chloric Acid 1A'Cs
1517 HClO3 Chloric Acid 1AC1
1518 CHF3 Methane, trifluoro- 1A1C3v
1519 CHF2Cl difluorochloromethane 1A'Cs
1520 SiHF3 trifluorosilane   
1521 CHFCl2 fluorodichloromethane 1A'Cs
1522 CDCl3 trichloromethane-d 1A1C3v
1523 CHCl3 Chloroform 1A1C3v
1524 CHBrF2 Methane, bromodifluoro- 1A'Cs
1525 SiHCl3 Trichlorosilane 1A1C3v
1526 CHFClBr fluorochlorobromomethane 1AC1
1527 CHBrCl2 Methane, bromodichloro- 1A'Cs
1528 CHF2I difluoroiodomethane   
1529 CHBr2F dibromofluoromethane   
1530 CHFClI fluorochloroiodomethane   
1531 CHClBr2 Methane, dibromochloro- 1A'Cs
1532 CHBr3 bromoform 1A1C3v
1533 NF3H+ protonated nitrogen trifluoride 1A1C3v
1534 AsF3H+ Arsenic trifluoride, protonated   
1535 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1536 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1537 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1538 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1539 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1540 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1541 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1542 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1543 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1544 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1545 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1546 CH3COF Acetyl fluoride 1A'NULL
1547 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1548 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1549 CH3COCl Acetyl Chloride 1A'Cs
1550 C2H4F2 1,2-difluoroethane 1AgC2H anti
1551 C2H4F2 1,2-difluoroethane 1AC2 gauche
1552 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1553 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1554 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1555 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1556 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1557 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1558 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1559 CH2BrCH2Cl 1-bromo-2-chloroethane   
1560 CH2BrCH2Cl 1-bromo-2-chloroethane   
1561 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1562 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1563 CH2CHCH2F Allyl Fluoride   
1564 CH2CHCH2F Allyl Fluoride   
1565 CH3CHCHF trans-1-Fluoro-1-propene   
1566 C3H5Cl 1-Propene, 3-chloro- 1AC1
1567 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1568 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1569 CH2FCH2OH 2-fluoroethanol   
1570 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1571 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1572 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1573 CH2FCH2CH3 1-Fluoropropane   
1574 CH3CHFCH3 2-Fluoropropane 1A'Cs
1575 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1576 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1577 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1578 CH3CH2CH2Br n-propyl bromide 1A'Cs
1579 CH3CHBrCH3 i-propyl bromide 1A'Cs
1580 B5H9 pentaborane9   
1581 C5H4 pentatetraene   
1582 C5H5 cyclopentadienyl radical 2B1C2v
1583 C5H5- cylopentadienyl anion 1A1'D5h
1584 C5H6 1,3-Cyclopentadiene 1A1C2v
1585 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1586 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1587 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1588 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1589 C5H6 Cyclopropylacetylene 1A'C1
1590 C5H6 Propellane 1A1D3h
1591 C5H7 cyclopentenyl radical 2A2C2v
1592 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1593 C5H8 1,2-Pentadiene 1A'C1
1594 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1595 C5H8 1,3-Pentadiene, (E)- 1A'C1
1596 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1597 C5H8 1,4-Pentadiene 1AC2
1598 C5H8 1-pentyne 1A'Cs
1599 C5H8 2,3-Pentadiene 1AC1
1600 C5H8 Bicyclo[1.1.1]pentane   
1601 C5H8 Cyclobutane, methylene- 1A'Cs
1602 C5H8 Cyclopentene 1A'Cs
1603 C5H8 Ethenylcyclopropane 1A'Cs
1604 C5H10 1-Butene, 2-methyl- 1AC1
1605 C5H10 2-Butene, 2-methyl- 1A'Cs
1606 C5H10 2-Pentene, (E)- 1A'Cs
1607 C5H10 2-Pentene, (Z)- 1AC1
1608 C5H10 Cyclopentane 1AC1
1609 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1610 CH2CHCH2CH2CH3 1-pentene 1AC1
1611 CH2CHCH2CH2CH3 1-pentene 1AC1
1612 C5H11 2-Methylbut-2-yl radical 1AC1
1613 C5H12 Butane, 2-methyl- 1AC1
1614 C5H12 Pentane 1A1C2v
1615 C5H12 Propane, 2,2-dimethyl- 1A1Td
1616 Si(CH3)4 tetramethylsilane 1A1Td
1617 N2O3 Dinitrogen trioxide 1A'Cs
1618 C3H2N2 Malononitrile 1A1Cs
1619 CH2N4 1H-Tetrazole 1A'Cs
1620 C3H3N2 imidazolyl radical 2B1C2v
1621 C3H3N2- imidizolyl anion 1A1C2v
1622 C4H4N pyrrolide radical 2A2C2v
1623 C4H4N- pyrrolide anion 1A1C2v
1624 C3H4N2 1H-Imidazole 1A'Cs
1625 C3H4N2 1H-Pyrazole 1A'Cs
1626 C3H4N2 2H-Imidazole 1A1C2v
1627 C3H4N2 4H-Imidazole 1A'Cs
1628 C4H5N (E)-2-Butenenitrile 1A'Cs
1629 C4H5N (Z)-2-Butenenitrile 1A'Cs
1630 C4H5N Cyclopropanecarbonitrile 1A'Cs
1631 C4H5N Pyrrole 1A1C2v
1632 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1633 C4H6N+ pyrrole, beta-protonated 1A'Cs
1634 C4H6N+ pyrrole, protonated 1A1C2v
1635 C3H6N2 3-Aminopropionitrile 1A'Cs
1636 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1637 CH3CH2CH2CN Butanenitrile 1A'Cs
1638 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1639 C5H8 Spiropentane 1A1D2d
1640 C4H9N Cyclobutylamine 1A'Cs
1641 C4H9N Pyrrolidine 1A'Cs
1642 C3H10N2 1,2-Diaminopropane 1AC1
1643 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1644 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1645 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1646 NH(C2H5)2 diethylamine 1A'Cs
1647 NC4H12+ tetramethyl ammonium cation 1A1Td
1648 C3O2 Carbon suboxide 1ΣGD∞h
1649 C3O2+ Carbon suboxide cation 2ΠUD∞h
1650 B2O3 diboron trioxide   
1651 B2O3 diboron trioxide   
1652 MgCO3 Magnesium Carbonate 1A1C2v
1653 BeCO3 Beryllium Carbonate 1A1C2v
1654 CaCO3 Calcium Carbonate 1A1C2v
1655 ONONO Nitrosyl nitrite 1A1C2v
1656 PO4--- phosphate 1A1Td
1657 SO4-- sulfate 1A1Td
1658 HOONO2 peroxy nitric acid 1AC1
1659 HSO4- bisulfate anion 1A'Cs
1660 C3H2O2 Propiolic acid 1A'Cs
1661 CHOCOOH oxo acetic acid 1A'Cs
1662 CHOOCHO diformyl ether   
1663 H2SO4 Sulfuric acid 1AC1
1664 H2SeO4 Selenic acid 1AC2
1665 C3H3NO Isoxazole 1A'Cs
1666 C3H3NO Oxazole 1A'Cs
1667 C3H3NS Thiazole   
1668 CH3NO3 Methyl nitrate 1A'Cs
1669 H3PO4 Phosphoric Acid 1AC3
1670 C4H4O Furan 1A1C2
1671 CH3COCCH 3-butyn-2-one 1A'Cs
1672 C4H4S Thiophene 1A1C2v
1673 C4H4Se selenophene   
1674 C3H4O2 β–Propiolactone 1A'Cs
1675 C3H4O2 2-Propenoic acid 1A'Cs
1676 C3H4O2 Methyl glyoxal 1A'Cs
1677 HOCHCCHOH allenediol 1AC2
1678 C2H4O3 1,2,3-trioxolane 1A'Cs
1679 C2H4O3 trioxolane124 1AC2
1680 HOCH2COOH Hydroxyacetic acid 1ACs
1681 CH2CHCONH2 Acrylamide 1ACs
1682 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1683 CH3OCH2CN Methoxyacetonitrile 1AC1
1684 CH5N3S Hydrazinecarbothioamide 1AC1
1685 H2NCH2COOH Glycine 1A'Cs
1686 CH3SO2NH2 methanesulfonamide 1A'Cs
1687 C4H6O cis-2-butenal 1ACs
1688 C4H6O Cyclobutanone 1A1C2v
1689 C4H6O Furan, 2,3-dihydro- 1AC1
1690 CH2CHOCHCH2 Vinyl ether 1A1C2v
1691 CH2CHOCHCH2 Vinyl ether 1AC1
1692 CHOCHCHCH3 2-Butenal 1A'Cs
1693 C4H6S Thiophene, 2,3-dihydro- 1AC1
1694 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1695 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1696 CH2CHSCHCH2 Divinyl sulfide   
1697 C2H6N2O Urea, methyl- 1AC1
1698 C3H6O2 1,3-Dioxolane 1AC1
1699 CH3CH2COOH Propanoic Acid 1A'Cs
1700 CH3COOCH3 methyl acetate 1A'Cs
1701 HCOOC2H5 Ethyl formate 1A'Cs
1702 C2H6O2S Dimethyl sulfone 1A1C2v
1703 CH3SSSCH3 dimethyl trisulfide 1AC2
1704 C3H7NO dimethylformamide 1A'Cs
1705 C3H7NO Propanamide 1A'C1
1706 C2H3OC2H5 Ethene, ethoxy- 1AC1
1707 C4H8O Cyclobutanol 1A'C1
1708 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1709 CH3COCH2CH3 2-Butanone 1AC1
1710 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1711 CHOCH2CH2CH3 Butanal 1A'Cs
1712 C4H8S Thiophene, tetrahydro- 1AC1
1713 C3H8O2 1,3-Propanediol 1A1C1
1714 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1715 C3H8O2 Methane, dimethoxy- 1AC2
1716 C3H8O2 Propylene glycol 1AC1
1717 C3H8S2 1,3-Propanedithiol 1A1C1
1718 C4H10O 1-Butanol 1A'Cs
1719 C4H10O 1-Propanol, 2-methyl- 1AC1
1720 C4H10O 2-Butanol, (.+/-.)- 1AC1
1721 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1722 C4H10O Ethoxy ethane 1A1C2v
1723 C4H10O Methyl propyl ether 1AC1
1724 C4H10O Propane, 2-methoxy- 1A'Cs
1725 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1726 C2H5SC2H5 Diethyl sulfide 1A1C2v
1727 C4H9SH 1-Butanethiol   
1728 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1729 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1730 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1731 FNO3 Fluorine nitrate 1A'Cs
1732 ClONO2 Chlorine nitrate 1A'Cs
1733 BrONO2 Bromine nitrate 1A'Cs
1734 TiCl4 Titanium tetrachloride 1A1Td
1735 ClO4- perchlorate anion 1A1Td
1736 BF4- tetrafluoroboron anion 1A1Td
1737 ClFO3 Perchloryl fluoride 1A1Cs
1738 SO2F2 Sulfuryl fluoride 1A1C2v
1739 SO2Cl2 Sulfuryl chloride 1A1C2v
1740 F3NO Nitrogen trifluoride oxide 1A1C3v
1741 F3PO Phosphoryl fluoride 1A1C3v
1742 Cl3PO Phosphoryl chloride 1A1C3v
1743 CF4 Carbon tetrafluoride 1A1Td
1744 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1745 SiF4 Silicon tetrafluoride 1A1Td
1746 CF2Cl2 difluorodichloromethane 1A1C2v
1747 TiF4 Titanium tetrafluoride 1A1Td
1748 CFCl3 Trichloromonofluoromethane 1A1C3v
1749 CF3Br Bromotrifluoromethane 1A1C3v
1750 GeF4 Germanium tetrafluoride 1A1Td
1751 CCl4 Carbon tetrachloride 1A1Td
1752 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1753 SiCl4 Silane, tetrachloro- 1A1Td
1754 CBrCl2F bromodichlorofluoromethane   
1755 CBrCl3 Methane, bromotrichloro- 1A1C3v
1756 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1757 GeCl4 Germanium Tetrachloride 1A1Td
1758 CBr2ClF dibromochlorofluoromethane   
1759 CBr2Cl2 dibromodichloromethane 1A1C2v
1760 CFBr3 fluorotribromomethane 1A1C3v
1761 CBr3Cl tribromochloromethane 1A1C3v
1762 CBr4 Carbon tetrabromide 1A1Td
1763 SiBr4 Silicon tetrabromide 1A1Td
1764 GeBr4 Germanium tetrabromide   
1765 ClOF3 Chlorine trifluoride oxide 1A'Cs
1766 SF4 Sulfur tetrafluoride 1A1C2v
1767 SeF4 Selenium tetrafluoride   
1768 SCl4 Sulfur tetrachloride   
1769 C2HF3 Trifluoroethylene 1A'Cs
1770 C2HF3+ Trifluoroethylene cation 2A"Cs
1771 CHClCCl2 Trichloroethylene 1A'Cs
1772 HClO4 perchloric acid 1ACs
1773 HSO3F Fluorosulfonic acid 1AC1
1774 CF3OH trifluoromethanol 1A'Cs
1775 CH2ClCCCl 1,3-dichloropropyne   
1776 CHCl2CCH 3,3-dichloropropyne   
1777 CHCl2CHO dichloroacetaldehyde 1AC1
1778 CHCl2CHO dichloroacetaldehyde   
1779 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1780 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1781 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1782 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1783 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1784 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1785 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1786 SiCl3CH3 methyltrichlorosilane 1A1C3v
1787 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1788 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1789 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1790 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1791 CH2FCH2CH2F 1,3-difluoropropane   
1792 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1793 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1794 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1795 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1796 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1797 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1798 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1799 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1800 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1801 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1802 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1803 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1804 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1805 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1806 C2H2N2O Furazan   
1807 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1808 NH3BF3 Amminetrifluoroboron 1A1C3v
1809 C6H2 hexatriyne 1ΣgD∞h
1810 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1811 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1812 C6H4 Benzyne 1A1C2v
1813 C6H5 phenyl 2A1C2v
1814 C6H5- phenyl anion 1A1C2v
1815 C6H6 Prismane   
1816 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1817 C6H6 2,4-Hexadiyne 1A1'D3h
1818 C6H6 Benzene 1A1gD6h
1819 C6H6 Benzvalene 1A1C2v
1820 C6H6 Dewar Benzene   
1821 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1822 C6H6 Trimethylenecycopropane 1A'D3h
1823 C6H7+ benzene, protonated 1A1C2v
1824 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1825 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1826 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1827 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1828 C6H8 1,4-Cyclohexadiene 1AgC2v
1829 C6H8 3-Methylenecyclopentene 1AC1
1830 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1831 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1832 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1833 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1834 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1835 C6H10 1,4-Hexadiene, (E)- 1AC1
1836 C6H10 1,4-Hexadiene, (Z)- 1AC1
1837 C6H10 1,5-Hexadiene 1AgC2
1838 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1839 C6H10 1-Hexyne 1A'Cs
1840 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1841 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1842 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1843 C6H10 2-Hexyne 1A'C1
1844 C6H10 3-Hexyne 1A1C2v
1845 C6H10 Cyclopentene, 1-methyl- 1AC1
1846 C6H10 Cyclopentene, 3-methyl- 1AC1
1847 C6H10 Cyclopentene, 4-methyl- 1AC1
1848 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1849 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1850 C6H12 (E)-2-Hexene 1AC1
1851 C6H12 (E)-3-methylpent-2-ene 1AC1
1852 C6H12 (E)-hex-3-ene 1AGCi
1853 C6H12 (Z)-3-methylpent-2-ene 1AC1
1854 C6H12 (Z)-hex-2-ene 1AC1
1855 C6H12 (Z)-hex-3-ene 1AC2
1856 C6H12 2,3-dimethylbut-1-ene 1A'C2
1857 C6H12 Cyclohexane 1A1gChair
1858 C6H12 Cyclohexane 1Atwist boat
1859 C6H12 Cyclopentane, methyl- 1AC1
1860 C6H12 Ethylcyclobutane 1AC1
1861 C6H12 hex-1-ene 1A'Cs
1862 C6H14 Butane, 2,2-dimethyl- 1A'C1
1863 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1864 C6H14 Hexane 1AgC2h
1865 C6H14 Pentane, 2-methyl- 1AC1
1866 C6H14 Pentane, 3-methyl- 1A'Cs
1867 C4N2 2-Butynedinitrile 1ΣgD∞h
1868 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1869 C4H2N2 Fumaronitrile 1AgC2h
1870 C2H2N4 sym-tetrazine 1AgD2h
1871 C3H3N3 1,3,5-Triazine 1A1'D3h
1872 CH3N5 5-Aminotetrazole 1AC1
1873 C4H4N2 1,3-Diazine 1A1C2v
1874 C4H4N2 Pyrazine 1AgD2h
1875 C4H4N2 Pyridazine 1A1C2v
1876 C4H4N2 Succinonitrile 1AgC2h
1877 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1878 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1879 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1880 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1881 C5H5N Pyridine 1A1C2v
1882 B3N3H6 borazine 1A1'D3h
1883 C6H6 Fulvene 1A1C2v
1884 C5H6N+ Pyridinium 1A1C2v
1885 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1886 C5H7N (E)-2-Pentenenitrile 1A'Cs
1887 C5H7N (E)-3-Pentenenitrile 1AC1
1888 C5H7N (Z)-2-Pentenenitrile 1AC1
1889 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1890 C5H7N Cyclobutanecarbonitrile 1A'Cs
1891 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1892 C5H9N Butanenitrile, 2-methyl- 1AC1
1893 C5H9N Pentanenitrile 1A'Cs
1894 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1895 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1896 C5H11N Cyclopentanamine 1A'Cs
1897 C5H11N Piperidine 1A'NH equatorial
1898 C5H11N Piperidine 1A'NH axial
1899 C4H12N2 1,2-Butanediamine 1AC1
1900 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1901 Na2CO3 Sodium Carbonate 1A1C2v
1902 C2O4-- oxalate anion 1A1D2d
1903 MgSO4 Magnesium Sulfate 1A1C2v
1904 N2O4 Dinitrogen tetroxide 1AgD2d
1905 C3H2O3 vinylene carbonate   
1906 C2H2O4 Oxalic Acid 1AgC2h
1907 C2H3NO3 Oxamic acid 1A'H out
1908 C2H3NO3 Oxamic acid 1A'H in
1909 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1910 C2H4N2O2 Oxalamide 1AgC2h
1911 C2H4N2S2 Ethanedithioamide 1AGC2h
1912 C2H4CO3 Ethylene carbonate 1A1C2v
1913 C2H4CO3 Ethylene carbonate 1AC2
1914 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1915 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1916 C2H4O4 Formic acid dimer 1AGC2h
1917 C4H5NO 3-Methylisoxazole 1AC1
1918 C4H5NO Isoxazole, 5-methyl- 1AC1
1919 C4H5NS 4-Methylthiazole 1AC1
1920 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1921 C5H6O 2H-Pyran   
1922 C5H6O 2-methylfuran 1A'Cs
1923 C5H6O 3-Methylfuran 1A'Cs
1924 C5H6O Pentadienal   
1925 C5H6S Thiophene, 2-methyl- 1A'Cs
1926 C5H6S Thiophene, 3-methyl- 1A'Cs
1927 C4H6O2 γ–Butyrolactone 1AC1
1928 C4H6O2 2,3-Butanedione 1AgC2h
1929 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1930 C4H6O2 Crotonic Acid 1A'Cs
1931 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1932 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1933 C4H6OS Vinyl sulfoxide 1A'Cs
1934 CH6N4S Carbonothioic dihydrazide 1AC2
1935 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1936 C2H6N2O2 Dimethylnitroamine 1AC1
1937 C3H6O3 1,3,5-Trioxane 1A1C1
1938 C3H6S3 1,3,5-Trithiane 1A1C3v
1939 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1940 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1941 C4H7NO 2-Pyrrolidinone 1AC1
1942 C4H7NO Ethoxyacetonitrile 1A'Cs
1943 C4H7NO Methacrylamide 1AC1
1944 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1945 C3H7ONO Propyl nitrite 1A'Cs
1946 C3H7ONO Propyl nitrite 1AC1
1947 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1948 CH3CH(NH2)COOH Alanine 1AC1
1949 CH3NHCH2COOH Sarcosine 1AC1
1950 NH2CH2CH2COOH β–alanine 1AC1
1951 NH2COOC2H5 Urethane 1AC1
1952 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1953 C5H8O Cyclopentanone 1AC2
1954 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1955 C5H8O Methyl cyclopropyl ketone 1A'Cs
1956 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1957 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1958 NH2CONHC2H5 Urea, ethyl- 1AC1
1959 C4H8O2 1,3-Dioxane 1A'Cs
1960 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1961 C4H8O2 1,4-Dioxane 1AgC2h
1962 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1963 C4H8O2 Ethyl acetate 1A'Cs
1964 C4H8OS s-Ethyl thioacetate 1AC1
1965 C3H8O3 1,2,3-Propanetriol 1AC1
1966 C3H8O2S (Methylsulfonyl)ethane 1AC1
1967 C4H9NO Butanamide 1AC1
1968 C4H9NO Propanamide, 2-methyl- 1AC1
1969 C5H10O 2-Butanone, 3-methyl- 1AC1
1970 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1971 C5H10O 2-methylbutyraldehyde 1AC1
1972 C5H10O 2-Pentanone 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 F2CCCF2 tetrafluoroallene   
2080 CF3COO- trifluoro acetate anion 1A'Cs
2081 CF3COF trifluoroacetyl fluoride 1A'Cs
2082 PF6 Hexafluorophosphate neutral 2B2C2v
2083 PF6- Hexafluorophosphate ion 1A1GOh
2084 SF6 Sulfur Hexafluoride 1A1GOh
2085 SeF6 Selenium hexafluoride 1A1GOh
2086 SF5Cl sulfur chloropentafluoride 1A1C4v
2087 CF3CHF2 pentafluoroethane 1A'Cs
2088 C6H5F Fluorobenzene 1A1C2v
2089 C6H5Cl chlorobenzene 1A1C2v
2090 C6H5Br bromobenzene 1A1C2v
2091 C8H6 Calicene 1A1C2v
2092 C8H6 benzocyclobutadiene 1A1C2v
2093 C8H6 Pentalene 1AgC2h
2094 C6H5CHCH2 Styrene 1A'Cs
2095 C8H8 cubane 1A1GOh
2096 C6H5CH2CH3 Ethylbenzene 1A'Cs
2097 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2098 C8H14 Bicyclo[2.2.2]octane 1A1D3
2099 C8H16 cyclooctane 1A1D4d
2100 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2101 C8H18 Octane 1AGC2h
2102 C6H5CN phenyl cyanide 1A1C2v
2103 C6H12N2 Triethylenediamine 1A1'D3h
2104 S4N4 Tetrasulfur tetranitride   
2105 S8 Octasulfur 1A1D4d
2106 C6H4O2 parabenzoquinone 1AgD2h
2107 C6H5CHO benzaldehyde 1A'Cs
2108 C6H5OCH3 Anisole 1A'Cs
2109 C5H9NO2 Proline 1AC1
2110 C6H12O2 Methyl pivalate 1AC1
2111 C6H12O2 Hexanoic acid 1A1Cs
2112 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2113 C4F4 tetrafluorcyclobutadiene 1AGC2h
2114 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2115 CF3CF2Cl pentafluorochloroethane 1A'Cs
2116 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2117 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2118 C2F6 hexafluoroethane 1A1gD3d
2119 C2Cl6 hexachloroethane 1A1gD3d
2120 C6H4F2 orthodifluorobenzene 1A1C2v
2121 C6H4F2 1,4-difluorobenzene 1AgD2h
2122 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2123 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2124 C6H4Cl2 1,4-dichlorobenzene   
2125 C6H5NO nitrosobenzene 1A'Cs
2126 C9H8 Indene 1A'Cs
2127 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2128 C9H12 n-propyl benzene 1A'Cs
2129 C9H20 Nonane 1A1C2v
2130 C(CN)4 tetracyanomethane 1A1Td
2131 C5H4N4 purine 1ACs
2132 C8H7N Indole 1A'Cs
2133 C3H3N3O3 cyanuric acid 1A1'D3h
2134 C6H5NO2 Nitrobenzene 1A1C2v
2135 C6H5COOH benzoic acid 1A'Cs
2136 CH3COC6H5 acetophenone 1AC1
2137 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2138 C3F6 hexafluoropropene   
2139 C6H3F3 Benzene trifluoride 123 1A1C2v
2140 C8H18O 1-Octanol   
2141 C10H8 Azulene 1A1C2v
2142 C10H8 naphthalene 1AgD2h
2143 C10H10 bullvalene   
2144 C10H16 adamantane 1A1Td
2145 C6N4 Tetracyanoethylene 1AGD2h
2146 C10H22 Decane 1AGC2h
2147 C4F6 perfluorobutadiene 1AgC2h
2148 C4F6 perfluorobutadiene 1AC2
2149 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2150 C3F8 perfluoropropane 1A1C2v
2151 B12H12-- Dodecahydrododecaborate(2-)   
2152 C12H8 biphenylene 1AgD2h
2153 C12H10 biphenyl 1AD2
2154 C12H10 Heptalene 1AC2
2155 C6H12O6 Inositol 1A1GD3d
2156 C6F6 hexafluorobenzene 1A1GD6h
2157 S2F10 disulphur decafluoride   
2158 C13H10 Fluorene   
2159 C14H14 Bibenzyl 1AC2
2160 C12H10N2 azobenzene 1AGC2h
2161 C6H5COC6H5 benzophenone 1AC2
2162 C16H10 Pyrene 1AgD2h
2163 C19H16 Triphenylmethane 1AC3
2164 C24H12 Coronene 1A1GD6h
2165 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
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 Sn Tin atom sn  
10 Sn+ Tin cation sn+  
11 SnH4 Stannane snh4  
12 Sb Antimony atom sb  
13 SbH Antimony monohydride sbh  
14 SbH3 Stibine sbh3  
15 Cr Chromium atom cr  
16 Te Tellurium atom te  
17 Te+ Tellurium atom cation te+  
18 TeH Telluryl radical teh  
19 H2Te Hydrogen Telluride h2te  
20 Mn Manganese atom mn  
21 I Iodine atom iodine  
22 I- Iodine atom anion iodine-  
23 I+ Iodine atom cation iodine+  
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 HNC hydrogen isocyanide hnc  
35 SeS- selenium monosulfide anion ses-  
36 SeS+ selenium monosulfide cation ses+  
37 TeO Tellurium monoxide teo  
38 Se2+ selenium diatomic cation se2+  
39 Te2 Tellurium diatomic te2  
40 H2ONH3 Water Ammonia Dimer h2onh3  
41 LiBr+ lithium bromide cation libr+  
42 LiI Lithium Iodide lii  
43 NaI Sodium Iodide nai  
44 KI Potassium Iodide ki  
45 ZnF- Zinc monofluoride anion znf-  
46 ZnF+ Zinc monofluoride cation znf+  
47 AlI Aluminum monoiodide ali  
48 SbF Antimony monofluoride sbf  
49 SbCl Antimony monochloride sbcl  
50 IO Iodine monoxide io  
51 BrF+ bromine fluoride cation brf+  
52 IF Iodine monofluoride if  
53 ICl Iodine monochloride icl  
54 IBr Iodine monobromide ibr  
55 I2 Iodine diatomic i2  
56 I2+ Iodine diatomic cation i2+  
57 HOI Hypoiodous acid hoi  
58 FHF Hydrogen difluoride fhf  
59 H2F2 Hydrogen fluoride dimer h2f2  
60 SiH3I Silyl Iodide sih3i  
61 CuCN Copper cyanide cucn  
62 HCNN diazomethyl radical hcnn  
63 NH2BHNH2 diaminoborane nh2bhnh2  
64 NH2CH2NH3+ diaminoethane, protonated pdam  
65 SCTe Carbon sulfide Telluride scte  
66 TeO2 Tellurium Dioxide teo2  
67 CS2H+ Carbon disulfide, protonated cs2h+  
68 HNNO nitrosoazane hnno  
69 CH3CO- Acetyl anion ch3co-  
70 NH3CHO+ Formamide, N-Protonated nh3cho+  
71 CH3OOH Methyl peroxide ch3ooh  
72 H2OH2CO water formaldehyde dimer h2oh2co  
73 CH3OHH2O methanol water dimer ch3ohh2o  
74 H2OCH3OH water methanol dimer h2och3oh  
75 FCN Cyanogen fluoride fcn  
76 ICN Cyanogen iodide icn  
77 INO Nitrosyl iodide ino  
78 I3- triiodide i3-  
79 CH2ClI chloroiodomethane ch2cli  
80 CH2BrI bromoiodomethane ch2bri  
81 CH2CHF+ fluoroethene cation ch2chf+  
82 C2H3I Vinyl iodide c2h3i  
83 CH3SiFH2 fluoromethylsilane ch3sifh2  
84 C2H5I Ethyl iodide c2h5i  
85 XeF2 Xenon difluoride xef2  
86 B(CH3)3 trimethylborane bme3  
87 SiH(CH3)3 trimethylsilane trimsi  
88 HCCCN Cyanoacetylene hcccn  
89 C3H7N Azetidine azet  
90 As(CH3)3 trimethyl arsine tmas  
91 Li2O2 dilithium dioxide li2o2  
92 NO3 Nitrogen trioxide no3  
93 TeO3 Tellurium trioxide teo3  
94 C2H2CO cyclopropenone c2h2co  
95 HCCCHO 2-propynal hcccho  
96 C2H2O2+ Ethanedial cation c2h2o2+  
97 H2CS3 thiocarbonic acid h2cs3  
98 C3H4O 2-Propyn-1-ol c107197  
99 C3H4O Methylketene c6004440  
100 NH2CONH2+ Urea cation urea+  
101 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
102 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
103 HCOOHH2O Formic acid water dimer hcoohh2o  
104 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
105 CH3COHCH3+ acetone, protonated acetoneh+  
106 H2OCH3OCH3 water dimethylether dimer h2och3och3  
107 Na2F2 Sodium Fluoride Dimer na2f2  
108 AlBr3 Aluminum Bromide albr3  
109 ClO3 Chlorine trioxide clo3  
110 BrO3- Bromate anion bro3-  
111 SbF3 Antimony Trifluoride sbf3  
112 SbCl3 Antimony Trichloride sbcl3  
113 AsBr3 Arsenic tribromide asbr3  
114 NI3 Nitrogen triiodide ni3  
115 PI3 Phosphorus triiodide pi3  
116 IF3 iodone trifluoride if3  
117 CHCl2I dichloroiodomethane chcl2i  
118 CHI3 Iodoform chi3  
119 C2H2Br2 1,1-dibromoethene c2h2br2  
120 CH2FCHO Fluoroacetaldehyde ch2fcho  
121 CH2CFCH3 2-fluoropropene 2fpro  
122 C3H9O+ trimethyl oxonium cation c3h9o+  
123 C5H7 1,3-pentadienyl radical pdyl  
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 C3H4O2 propanedial propanedial  
134 C3H4O2 propenalol propenalol  
135 C4H6O Furan, 2,5-dihydro- furan25h  
136 C4H8O Furan, tetrahydro- thf  
137 C4H10O+ 1-Butanol cation butanol1+  
138 CCl4+ Carbon tetrachloride cation ccl4+  
139 CF3I trifluoroiodomethane cf3i  
140 CCl3I trichloroiodomethane ccl3i  
141 CFClBrI fluorochlorobromoiodomethane cfclbri  
142 CF2I2 difluorodiiodomethane cf2i2  
143 CCl2I2 dichlorodiiodomethane ccl2i2  
144 CBr3I tribromoiododmethane cbr3i  
145 CI4 tetraiodomethane ci4  
146 SiI4 silicon tetraiodide sii4  
147 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
148 CHClCCHCl 1,3-dichloroallene chclcchcl  
149 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
150 NH3BCl3 Amminetrichloroboron nh3bcl3  
151 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
152 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
153 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
154 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
155 C4H9F 1-fluorobutane butaf1  
156 CH3CHFCH2CH3 2-fluorobutane butaf2  
157 XeF4 Xenon tetrafluoride xef4  
158 C6H6 3,4-Dimethylenecyclobutene cb34m  
159 C6H6+ Benzene cation c6h6+  
160 C6H8 1,3-Cyclohexadiene cyhexadiene13  
161 C6H10 cyclohexene cyclohexene  
162 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
163 C6H12 2,3-dimethyl-but-2-ene tmeet  
164 C6H12 3-methylenepentane c760214  
165 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
166 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
167 C5H5N E-2,4-pentadienenitrile bdcn  
168 Li2CO3 Lithium Carbonate li2co3  
169 C4H4O2 2(5H)-Furanone furanone  
170 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
171 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
172 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
173 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
174 HCONH2CN2H4 formamide aminomethanimine dimer d13  
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 CF3COCl trifluoroacetyl chloride cf3cocl  
204 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
205 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
206 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
207 CCl3CHCl2 pentachloroethane ccl3chcl2  
208 C6H5CCH phenylacetylene phac  
209 C8H8 cyclooctatetraene cot  
210 CH3C6H4CH3 meta-xylene mxylene  
211 CH3C6H4CH3 paraxylene pxylene  
212 C4O4-- squarate dianion c4o4--  
213 C4H4N2O2 Uracil uracil  
214 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
215 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
216 IF7 Iodine heptafluoride if7  
217 C6H4F2 metadifluorobenzene mdfb  
218 Fe(CO)5 Iron pentacarbonyl ipc  
219 Fe(C5H5)2 ferrocene fecp2  
220 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
221 C12H8 Acenaphthylene acenaph  
222 C14H10 Anthracene anth  
223 C14H10 Phenanthrene phenanthrene  
224 C18H12 Tetracene tetracene