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List of which calculations are completed at HF /TZVP

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 D2 Deuterium diatomic 1ΣgD∞h
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 HD Deuterium hydride 1ΣgD∞h
8 H3+ hydrogen trimer cation 1A1'D3h
9 He Helium atom 1SKh
10 He Helium atom   
11 He- Helium atom anion 2SKh
12 He+ Helium atom cation 2SKh
13 HeH Helium hydride 2ΣC∞v
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 ZnH2 Zinc hydride 1ΣgD∞h
65 B Boron atom 2PKh
66 B Boron atom 4PKh
67 B- Boron atom anion 3PKh
68 B+ Boron atom cation 1SKh
69 Al Aluminum atom 2PKh
70 Al- Aluminum atom anion 3PKh
71 Al- Aluminum atom anion 1DKh
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 anion 2A1C3v
100 BH3+ boron trihydride cation 2E'D3h
101 BH3+ boron trihydride cation 2B2C2v
102 BH3+ boron trihydride cation  C2v
103 AlH3 aluminum trihydride 1A1'D3h
104 AlH3- aluminum trihydride anion 2A2"D3h
105 AlH3- aluminum trihydride anion  C3v
106 AlH3+ aluminum trihydride cation 2ED3h
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 SiH Silylidyne 2ΠC∞v
130 SiH- silicon monohydride anion 3ΣC∞v
131 SiH+ silicon monohydride cation 1ΣC∞v
132 GeH germylidene 2ΠC∞v
133 GeH+ Germaniun monohyrdide cation 1ΣC∞v
134 CH2 Methylene 3B1C2v
135 CH2 Methylene 3ΣGD∞h
136 CH2 Methylene 1A1C2v
137 CH2- methylene anion 2B1C2v
138 CH2+ methylene cation 2A1C2v
139 CH2+ methylene cation 2ΠD∞h
140 SiH2 silicon dihydride 3B1C2v
141 SiH2- silicon dihydride anion 2B1C2v
142 SiH2+ silicon dihydride cation 2A1C2v
143 GeH2 germylene 1A1C2v
144 GeH2- germylene anion 2B1C2v
145 CH3 Methyl radical 2A1D3h
146 CH3- methyl anion 1A1C3v
147 CH3+ methyl cation 1A1'D3h
148 SiH3 Silyl radical 2A1C3v
149 SiH3- Silyl anion 1A1C3v
150 SiH3+ Silyl cation 1A1'D3h
151 GeH3 Germyl radical 2A1C3v
152 GeH3+ germyl cation 1A1'D3h
153 CD4 methane-d4 1A1Td
154 CH2D2 methane-d2 1A1C2v
155 CH3D methane-d 1A1C3v
156 CH4 Methane 1A1Td
157 CH4- Methane anion 2A1Td
158 CH4- Methane anion 2A1C3v
159 CH4+ Methane cation 2B1C2v
160 CHD3 methane-d3 1A1C3v
161 SiH2D2 silane-d2   
162 SiH4 Silane 1A1Td
163 SiH4+ Silane cation 2B1C2v
164 GeH4 Germane 1A1Td
165 SiH5+ Silane, protonated   
166 N Nitrogen atom 4SKh
167 N- Nitrogen atom anion 3SKh
168 N+ Nitrogen atom cation 3PKh
169 P Phosphorus atom 4SKh
170 P- Phosphorus atom anion 3PKh
171 P+ Phosphorus atom cation 3PKh
172 V Vanadium atom 4FKh
173 V+ Vanadium atom cation 5DKh
174 As Arsenic atomic 4SKh
175 As- Arsenic anion 3PKh
176 As+ Arsenic cation 3PKh
177 NH Imidogen 3Σ-C∞v
178 NH Imidogen 1Σ+C∞v
179 NH- Imidogen anion 2ΠC∞v
180 NH+ imidogen cation 2ΠC∞v
181 PH phosphorus monohydride 3Σ-C∞v
182 PH phosphorus monohydride 1ΔC∞v
183 PH- phosphorus monohydride anion 2ΠC∞v
184 PH+ phosphorus monohydride cation 2ΠC∞v
185 AsH Arsenic monohydride 3ΣC∞v
186 AsH Arsenic monohydride 1ΣC∞v
187 AsH+ Arsenic monohydride cation 2ΠC∞v
188 ND2 Amidogen-d2 2B1C2v
189 NH2 Amino radical 2B1C2v
190 NH2- amino anion 1A1C2v
191 NH2+ Amino cation 3B1C2v
192 NH2+ Amino cation 1A1C2v
193 PH2 Phosphino radical 2B1C2v
194 PH2- Phosphino anion 1A1C2v
195 PH2+ Phosphino cation 1A1C2v
196 AsH2 Arsenic dihydride 2A1C2v
197 AsH2+ Arsenic dihydride cation 1A1C2v
198 ND3 Ammonia-d3 1A1C3v
199 NH3 Ammonia 1A1C3v
200 NH3- Ammonia anion 2A1C3v
201 NH3+ ammonia cation 2A2"D3h
202 PH3 Phosphine 1A1C3v
203 PH3+ Phosphine cation 2A1C3v
204 AsH3 Arsine 1A1C3v
205 AsH3+ Arsine cation 2A1C3v
206 AsH4+ Arsonium   
207 NH4 Ammonium radical   
208 NH4+ ammonium cation 1A1Td
209 PH4 Phosphoranyl radical   
210 PH4+ phosphonium cation   
211 O Oxygen atom 3SKh
212 O- Oxygen atom anion 2PKh
213 O+ Oxygen atom cation 4SKh
214 S Sulfur atom 3PKh
215 S Sulfur atom   
216 S- Sulfur atom anion 2PKh
217 S+ Sulfur atom cation 4SKh
218 Se Selenium atom 3PKh
219 Se- Selenium atom anion 2PKh
220 Se+ Selenium atom cation 4SKh
221 DO Hydroxyl-d 2ΠC∞v
222 OH Hydroxyl radical 2ΠC∞v
223 OH- hydroxide anion 1ΣC∞v
224 OH+ hydoxyl cation 3ΣC∞v
225 OH+ hydoxyl cation 1ΣC∞v
226 DS Mercapto-d 2ΠC∞v
227 HS Mercapto radical 2ΠC∞v
228 HS- mercapto anion 1ΣC∞v
229 HS+ sulfur monohydride cation 3ΣC∞v
230 HS+ sulfur monohydride cation 1ΠC∞v
231 CrH Chromium hydride 6ΣC∞v
232 CrH+ Chromium hydride cation 5ΣC∞v
233 HSe Selenium monohydride 2ΠC∞v
234 HSe- selenium monohydride anion 1ΣC∞v
235 HSe+ selenium monohydride cation 3ΣC∞v
236 HSe+ selenium monohydride cation 1ΣC∞v
237 D2O Deuterium oxide 1A1C2v
238 H2O Water 1A1C2v
239 H2O- water anion 2A1C2v
240 H2O- water anion 2A'Cs
241 H2O+ water cation 2B1C2v
242 HDO Water-d1 1A1C2v
243 D2S Hydrogen sulfide-d2 1A1C2v
244 H2S Hydrogen sulfide 1A1C2v
245 H2S- Hydrogen sulfide anion 2B2C2v
246 H2S- Hydrogen sulfide anion 2A'Cs
247 H2S+ Hydrogen sulfide cation 2B1C2v
248 H2Se Hydrogen selenide 1A1C2v
249 H2Se+ Hydrogen selenide cation 2B1C2v
250 H3O+ hydronium cation 1A1C3v
251 H3S+ Sulfonium cation 1A1C3v
252 H3Se+ Hydrogen Selenide, protonated 1A1C3v
253 F Fluorine atom 2PKh
254 F- Fluorine atom anion 1SKh
255 F+ Fluorine atom cation 3SKh
256 F+ Fluorine atom cation 1DKh
257 Cl Chlorine atom 2PKh
258 Cl- Chlorine atom anion 1SKh
259 Cl+ Chlorine atom cation 3PKh
260 Cl+ Chlorine atom cation 1DKh
261 Br Bromine atom 2PKh
262 Br- Bromine atom anion 1SKh
263 Br+ Bromine atom cation 3PKh
264 DF Hydrofluoric acid-d 1ΣC∞v
265 HF Hydrogen fluoride 1ΣC∞v
266 HF- hydrogen fluoride anion 2ΣC∞v
267 HF+ hydrogen fluoride cation 2ΠC∞v
268 DCl Hydrochloric acid-d 1ΣC∞v
269 HCl Hydrogen chloride 1ΣC∞v
270 HCl- hydrogen chloride anion 2ΣC∞v
271 HCl+ hydrogen chloride cation 2ΠC∞v
272 HBr hydrogen bromide 1ΣC∞v
273 HBr- hydrogen bromide anion 2ΣC∞v
274 HBr+ hydrogen bromide cation 2ΠC∞v
275 H2F+ dihydrogen fluoride cation 1A1C2v
276 H2Cl+ dihydrogen monochloride cation 1A1C2v
277 H2Br+ protonated hydrogen bromide 2A1C2v
278 Ne Neon atom 1SKh
279 Ne Neon atom   
280 Ne- Neon atom anion 2SKh
281 Ne+ Neon atom cation 2PKh
282 Ar Argon atom 1SKh
283 Ar- Argon atom anion 2SKh
284 Ar+ Argon atom cation 2PKh
285 Kr Krypton atom 1SKh
286 Kr+ Krypton cation 2PKh
287 HeLi+ Helium Lithium cation   
288 NeH neon hydrogen 2ΣC∞v
289 NeH+ neon hydrogen cation 1ΣC∞v
290 ArH+ Argon hydride cation 1ΣC∞v
291 KrH+ Protonated Krypton 1ΣC∞v
292 H2Ar H2 Ar dimer 1ΣC∞v
293 Li2 Lithium diatomic 1ΣgD∞v
294 Li2 Lithium diatomic 3ΣuD∞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 Cu2 Copper diatomic 1ΣgD∞h
308 LiBe Lithium Beryllium 2ΣC∞v
309 LiMg Lithium magnesium 2ΣC∞v
310 NaBe Sodium Beryllium 2ΣC∞v
311 NaMg Sodium Magnesium 2ΣC∞v
312 Be2 Beryllium diatomic 1ΣgD∞h
313 Be2 Beryllium diatomic 3ΠgD∞h
314 Be2- Beryllium diatomic anion 2ΠuD∞h
315 Be2+ Beryllium diatomic cation 2ΣuD∞h
316 BeMg Beryllium Magnesium 1ΣC∞v
317 Mg2 Magnesium diatomic 1ΣgD∞h
318 Mg2- magnesium diatomic anion 2ΠUD∞h
319 Mg2+ magnesium diatomic cation 2ΣuD∞h
320 Ca2 Calcium diatomic 1ΣGD∞h
321 LiB Lithium boride 3ΠC∞v
322 LiAl Lithium Aluminum   
323 NaAl Sodium aluminum 1ΣC∞v
324 BeB Beryllium monoboride 2ΠC∞v
325 B2 Boron diatomic 3ΣgD∞h
326 B2 Boron diatomic 1ΣgD∞h
327 B2 Boron diatomic 5ΣuD∞h
328 B2- Boron diatomic anion 4ΣgD∞h
329 B2+ Boron diatomic cation 2ΠD∞h
330 BAl Boron Aluminum 3ΣC∞v
331 Al2 Aluminum diatomic 3ΣgD∞h
332 Al2 Aluminum diatomic 1ΣgD∞h
333 Al2 Aluminum diatomic 5ΣuD∞h
334 Al2- aluminum diatomic anion 4ΣgD∞h
335 Al2+ aluminum diatomic cation 2ΣgD∞h
336 BGa Boron Gallium 3ΣC∞v
337 AlGa Aluminum Gallium 3ΣC∞v
338 AlGa Aluminum Gallium 1ΣC∞v
339 Ga2 Gallium diatomic 3Piu 
340 HBBH Diborane(2) 3ΣGD∞h
341 LiBH4 Lithium borohydride 1A1C3v
342 B2H4 Diborane(4) D2d 1A1D2d
343 HBHHBH Diborane(4) C2V 1A1C2v
344 B2H6 Diborane 1AgD2h
345 B2H6+ Diborane cation   
346 Al2H6 dialane 1AGD2h
347 Ga2H6 digallane 1AGD2h
348 LiC Lithium Carbide 4ΣC∞v
349 BeC Beryllium Carbide 3Σ-C∞v
350 BeC Beryllium Carbide   
351 CaC Calcium monocarbide   
352 BC boron monocarbide 4Σ-C∞v
353 BC boron monocarbide 2ΠC∞v
354 BC- boron monocarbide anion 3ΠuC∞v
355 BC- boron monocarbide anion 1Σg+C∞v
356 BC+ boron monocarbide cation 3ΣC∞v
357 BC+ boron monocarbide cation 1ΣC∞v
358 AlC Aluminum carbide 4ΣC∞v
359 BSi Boron silicide 4ΣC∞v
360 BSi Boron silicide 2ΣC∞v
361 C2 Carbon diatomic 1Σg+D∞h
362 C2 Carbon diatomic 3ΠuD∞h
363 C2- carbon diatomic anion 2ΣgD∞h
364 C2+ carbon diatomic cation 4ΣgD∞h
365 SiC silicon monocarbide 3ΣC∞v
366 SiC silicon monocarbide 1ΣC∞v
367 SiC- silicon monocarbide anion 2ΣgC∞v
368 SiC+ silicon monocarbide cation 2ΠC∞v
369 Si2 Silicon diatomic 3ΣgD∞h
370 Si2 Silicon diatomic 1ΣgD∞h
371 Si2- silcon diatomic anion 2ΣgD∞h
372 Si2+ silcon diatomic cation 2ΠD∞h
373 GeC Germanium monocarbide 1ΣC∞v
374 GeC Germanium monocarbide   
375 SiGe Silicon Germanium   
376 Ge2 Germanium diatomic 3ΣgD∞h
377 C2H Ethynyl radical 2ΣC∞v
378 C2H Ethynyl radical   
379 C2H- Ethynyl anion 1ΣC∞v
380 C2H+ Ethynyl cation 3ΠC∞v
381 C2H+ Ethynyl cation 1ΣC∞v
382 ZnCH2 Zinc methylene 3B1C2v
383 ZnCH2 Zinc methylene 1A1C2v
384 ZnCH2 Zinc methylene 1A'Cs
385 C2H2 Acetylene 1ΣgD∞h
386 C2H2+ acetylene cation 2ΠuD∞h
387 C2H2+ acetylene cation   
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 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 C2H5+ Ethyl cation 1A'Cs
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 C2H7+ Ethane, protonated 1AC2
425 LiN Lithium Nitride 3ΣC∞v
426 LiN+ Lithium Nitride cation 4ΣC∞v
427 LiP Lithium monophosphide   
428 LiP Lithium monophosphide   
429 BeN Beryllium mononitride 4ΣC∞v
430 BeN Beryllium mononitride 2ΠC∞v
431 BeN- Beryllium mononitride anion 1ΣC∞v
432 BeN+ Beryllium mononitride cation 3ΣC∞v
433 BeN+ Beryllium mononitride cation 1ΣC∞v
434 MgN Magnesium Nitride   
435 MgN Magnesium Nitride   
436 BN- boron nitride anion 2ΣC∞v
437 AlN- aluminum mononitride anion 2ΣC∞v
438 AlN+ aluminum mononitride cation 2ΠC∞v
439 BP Boron monophosphide 3ΠC∞v
440 BP Boron monophosphide 1ΣC∞v
441 AlP Aluminum monophosphide 3ΣC∞v
442 AlP Aluminum monophosphide 3ΠC∞v
443 AlP Aluminum monophosphide 1ΣC∞v
444 GaN Gallium mononitride 3ΠC∞v
445 GaN Gallium mononitride 1ΣC∞v
446 GaP Gallium monophosphide 3ΣC∞v
447 GaP Gallium monophosphide 1ΣC∞v
448 GaAs Gallium arsenide 3Π 
449 GaAs Gallium arsenide 1Σ 
450 BN boron nitride 3ΠC∞v
451 BN boron nitride 1ΣC∞v
452 BN+ boron nitride cation 2ΠC∞v
453 AlN Aluminum nitride 3ΠiC∞v
454 AlN Aluminum nitride 1ΣC∞v
455 CN Cyano radical 2ΣC∞v
456 CN- cyanide anion 1ΣC∞v
457 CN+ Cyano cation 1ΣC∞v
458 CP Carbon monophosphide 2ΣC∞v
459 CP- carbon monophosphide anion 1ΣC∞v
460 CP+ carbon monophosphide cation 3ΣC∞v
461 CP+ carbon monophosphide cation 1ΣC∞v
462 SiN Silicon nitride 2ΣC∞v
463 SiN- silicon mononitride anion 1ΣC∞v
464 SiN+ silicon mononitride cation 3ΠC∞v
465 SiP Silicon monophosphide 2ΠC∞v
466 SiP- Silicon monophosphide anion 1ΣC∞v
467 SiP+ Silicon monophosphide cation 3ΣC∞v
468 SiP+ Silicon monophosphide cation 1ΣC∞v
469 N2 Nitrogen diatomic 1ΣgD∞h
470 N2 Nitrogen diatomic   
471 N2- nitrogen diatomic anion 2ΠgD∞h
472 N2+ diatomic nitrogen cation 2ΣgD∞h
473 PN Phosphorus mononitride 1ΣC∞v
474 PN- phosphorus nitride anion 2ΠC∞v
475 PN+ phosphorus nitride cation 2ΠC∞v
476 P2 Phosphorus diatomic 1ΣgD∞h
477 P2- phosphorus diatomic anion 2ΠgD∞h
478 P2+ phosphorus diatomic cation 2ΠUD∞h
479 AsN Arsenic mononitride 1ΣC∞v
480 AsP Arsenic monophosphide 1ΣC∞v
481 As2 Arsenic diatomic 1ΣgD∞h
482 HNB hydrogen nitrogen boron 2ΣC∞v
483 HNC hydrogen isocyanide 1ΣC∞v
484 HCN Hydrogen cyanide 1ΣC∞v
485 HCN- Hydrogen cyanide anion 2A'Cs
486 HCN+ hydrogen cyanide cation 2ΠC∞v
487 HNC+ hydrogen isocyanide cation   
488 HCP Phosphaethyne 1ΣC∞v
489 HCP+ Phosphaethyne cation   
490 NNH Dinitrogen monohydride 2A'Cs
491 NNH+ Dinitrogen monohydride cation 1ΣC∞v
492 HPO Hydrogen phosphorus oxide 1A'Cs
493 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
494 LiNH2 lithium amide   
495 HBNH Boranimine 1ΣC∞v
496 CNH2 Aminomethylidyne radical 2B2C2v
497 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
498 H2CN Dihydrogen cyanide radical 2B2C2v
499 H2CN+ hydrocyanonium cation 1A1C2v
500 HCNH methyleneazane 2A'CS cis
501 HCNH methyleneazane 2A'CS trans
502 HCNH+ N-protonated HCN 1ΣC∞v
503 H2NN Isodiazene   
504 N2H2 (E)-diazene 1AgC2h
505 N2H2 (Z)-Diazene 1A1C2v
506 N2H2+ trans-diazene cation 2AGC2h
507 CH2NH Methanimine 1A'Cs
508 CH2NH+ Methanimine cation   
509 CHNH2 aminomethylene   
510 CHNH2+ Aminocarbene cation   
511 CH2PH Phosphaethene 1A'Cs
512 BH2NH2 Boranamine   
513 CH2NH2+ methyleneamine cation 1A1C2v
514 N2H4 Hydrazine 1AC2
515 N2H4+ hydrazine cation 2AGC2h
516 P2H4 Diphosphine 1AC2
517 CH3NH2 methyl amine 1A'Cs
518 CH3NH2+ methyl amine cation 2A'Cs
519 CH3PH2 Methyl phosphine 1A'Cs
520 SiH3NH2 Silane, amino   
521 N2H5+ protonated hydrazine 1A'Cs
522 BH3PH3 borane phosphine   
523 BH3NH3 borane ammonia 1A1C3v
524 CH3NH3 methyl ammonium radical 2A1C3v
525 CH3NH3+ protonated methylamine 1A1C3v
526 CH3PH3+ methyl phosphine, protonated 1A1C3v
527 NH3NH3 Ammonia Dimer 1AgC2h
528 NH3NH3 Ammonia Dimer 1A'Cs
529 N2H7+ ammonia ammonium dimer   
530 LiO lithium oxide 2ΣC∞v
531 LiO- lithium oxide anion 1ΣC∞v
532 LiO- lithium oxide anion 3ΣC∞v
533 LiO+ lithium oxide cation 3ΣC∞v
534 LiO+ lithium oxide cation 1ΣC∞v
535 LiS Lithium monosulfide 2ΠC∞v
536 LiS+ Lithium sulfide cation 3ΣC∞v
537 NaO sodium monoxide 2ΣC∞v
538 NaO- sodium oxide anion 1ΣC∞v
539 NaO+ sodium oxide cation 3ΣC∞v
540 KO Potassium monoxide 2ΣC∞v
541 KO+ Potassium monoxide cation 3ΣC∞v
542 NaS Sodium sulfide 2ΠC∞v
543 CuO Copper Monoxide 2ΠC∞v
544 LiSe Lithium monoselenide   
545 BeO beryllium oxide 1ΣC∞v
546 BeO- Beryllium monoxide anion 2ΣC∞v
547 BeO+ Beryllium monoxide cation 2ΠC∞v
548 BeS beryllium sulfide 1ΣC∞v
549 MgO magnesium oxide 1Σ+C∞v
550 MgO- magnesium oxide anion 2ΣC∞v
551 MgO+ magnesium oxide cation 2ΠC∞v
552 CaO Calcium monoxide 1ΣC∞v
553 MgS magnesium sulfide 1ΣC∞v
554 MgS- magnesium sulfide anion 2ΣC∞v
555 MgS+ magnesium sulfide cation 2ΠC∞v
556 CaS Calcium sulfide 1ΣC∞v
557 ZnO zinc monoxide 1ΣC∞v
558 ZnS Zinc sulfide 1Σ+C∞v
559 BeS- Beryllium monosulfide anion 2ΣC∞v
560 BeS+ Beryllium monosulfide cation 2ΠC∞v
561 BO boron monoxide 2ΣC∞v
562 BO- boron monoxide anion 1ΣC∞v
563 AlO Aluminum monoxide 2ΣC∞v
564 AlO- Aluminum monoxide anion 1ΣC∞v
565 AlO+ aluminum monoxide cation 1ΣC∞v
566 BS boron sulfide 2ΣC∞v
567 BS- boron monosulfide anion 1ΣC∞v
568 BS+ boron monosulfide cation 1ΣC∞v
569 AlS Aluminum sulfide 2ΣC∞v
570 AlS- aluminum monosulfide anion 1ΣC∞v
571 AlS+ aluminum monosulfide cation 1ΣC∞v
572 ScO Scandium monoxide 2ΣC∞v
573 GaO Gallium monoxide 2ΣC∞v
574 GaS Gallium monosulfide   
575 BO+ boron monoxide cation 1ΣC∞v
576 CO Carbon monoxide 1ΣC∞v
577 CO Carbon monoxide 3ΠC∞v
578 CO- carbon monoxide anion 2ΠC∞v
579 CO+ carbon monoxide cation 2ΣC∞v
580 CS carbon monosulfide 1ΣC∞v
581 CS- carbon monosulfide anion 2ΠC∞v
582 CS+ carbon monosulfide cation 2ΣC∞v
583 SiO Silicon monoxide 1ΣC∞v
584 SiO- silicon monoxide anion 2ΠC∞v
585 SiO+ silicon monoxide cation 2ΣC∞v
586 SiS silicon monosulfide 1ΣC∞v
587 SiS- silicon monosulfide anion 2ΠC∞v
588 SiS+ silicon monosulfide cation 2ΣC∞v
589 TiO Titanium monoxide 3ΔC∞v
590 CSe Carbon monoselenide 1ΣC∞v
591 CSe- Carbon monoselenide anion 2ΠC∞v
592 CSe+ Carbon monoselenide cation 2ΣC∞v
593 GeO Germanium monoxide 1ΣC∞v
594 GeO+ Germanium monoxide cation 2ΣC∞v
595 GeS Germanium monosulfide 1ΣC∞v
596 SiSe Silicon Monoselenide   
597 SiSe+ Silicon Monoselenide cation   
598 GeSe Germanium monoselenide   
599 NO Nitric oxide 2ΠC∞v
600 NO- nitric oxide anion 3ΣC∞v
601 NO- nitric oxide anion 1ΔC∞v
602 NO+ nitric oxide cation 1ΣC∞v
603 NS Mononitrogen monosulfide 2ΠC∞v
604 NS- nitrogen sulfide anion 3ΣC∞v
605 NS- nitrogen sulfide anion 1ΣC∞v
606 NS+ nitrogen sulfide cation 1ΣC∞v
607 PO Phosphorus monoxide 2ΠC∞v
608 PO- phosphorus monoxide anion 3ΣC∞v
609 PO+ phosphorus monoxide cation 1ΣC∞v
610 PS phosphorus sulfide 2ΣC∞v
611 PS- phosphorus monosulfide anion 3ΣC∞v
612 PS- phosphorus monosulfide anion 1ΣC∞v
613 PS+ phosphorus monosulfide cation 1ΣC∞v
614 VO Vanadium monoxide 4Σ- 
615 AsO Arsenic monoxide 2ΠC∞v
616 NSe Nitrogen monoselenide 2ΠC∞v
617 AsS Arsenic monosulfide 2ΠC∞v
618 PSe Phosphorus monoselenide 2ΠC∞v
619 AsSe Arsenic monoselenide 2ΠC∞v
620 O2 Oxygen diatomic 3ΣgD∞h
621 O2 Oxygen diatomic 1ΔgD∞h
622 O2- oxygen diatomic anion 2ΠD∞h
623 O2-- dioxygen dianion   
624 O2+ diatomic oxygen cation 2ΠgD∞h
625 SO Sulfur monoxide 3ΣC∞v
626 SO Sulfur monoxide 1ΣC∞v
627 SO- sulfur monoxide anion 2ΠC∞v
628 SO+ sulfur monoxide cation 2ΠC∞v
629 S2 Sulfur diatomic 3ΣgD∞h
630 S2 Sulfur diatomic 1ΣD∞h
631 S2- sulfur diatomic anion 2ΠD∞h
632 S2+ sulfur diatomic cation 2ΠD∞h
633 SeO Selenium monoxide 3ΣC∞v
634 SeO Selenium monoxide 1?C∞v
635 SeO- selenium monoxide anion 2ΠC∞v
636 SeO+ selenium monoxide cation 2ΠC∞v
637 SeS Selenium monosulfide 3ΣC∞v
638 SeS- selenium monosulfide anion 2ΠC∞v
639 SeS+ selenium monosulfide cation 2ΠC∞v
640 Se2 Selenium diatomic 3ΣgD∞h
641 Se2 Selenium diatomic 1Σg+D∞h
642 Se2- selenium diatomic anion 2ΠD∞h
643 Se2+ selenium diatomic cation 2ΠgD∞h
644 LiOH lithium hydroxide 1ΣC∞v
645 NaOH sodium hydroxide 1ΣC∞v
646 KOH Potassium hydroxide 1ΣC∞v
647 BeOH beryllium monohydroxide 2A'Cs
648 BeOH beryllium monohydroxide 2ΣC∞v
649 MgOH magnesium hydroxide 2A'Cs
650 CaOH Calcium monohydroxide 2Σ+C∞v
651 HBO Boron hydride oxide 1ΣC∞v
652 HBS hydrogen boron sulfide 1ΣC∞v
653 COH Hydroxymethylidyne   
654 COH+ Carbon Monoxide, protonated 1ΣC∞v
655 HCO Formyl radical 2A'Cs
656 HCO- formyl anion 1A'Cs
657 HCO+ Formyl cation 1ΣC∞v
658 HCS Thioformyl radical 2A'Cs
659 HCS- Thioformyl anion 1A'Cs
660 HCS+ Thioformyl cation 1ΣC∞v
661 HNO Nitrosyl hydride 1A'Cs
662 HNO- Nitrosyl hydride anion 2A"Cs
663 HNO+ Nitrosyl hydride cation 2A'Cs
664 NOH Hydroxyimidogen 3A"Cs
665 NOH+ O-protonated nitric oxide 2A'Cs
666 HO2 Hydroperoxy radical 2A"Cs
667 HO2- Hydroperoxy anion 1A'Cs
668 HO2+ Hydroperoxy cation 3A"Cs
669 HSO+ Sulfur Monoxide, S-protonated   
670 SOH Sulfur Hydroxide   
671 SOH+ Sulfur Monoxide, protonated   
672 HS2 Thiosulfeno radical 2A"Cs
673 H2CO Formaldehyde 1A1C2v
674 H2CO- formaldehyde anion 2A'Cs
675 H2CO- formaldehyde anion   
676 H2CO+ formaldehyde cation 2B2C2v
677 HOCH hydroxycarbene 1A'CS trans
678 HOCH hydroxycarbene 1A'CS cis
679 H2CS Thioformaldehyde 1A1C2v
680 H2CS- thioformaldehyde anion   
681 H2CS- thioformaldehyde anion   
682 H2CS+ thioformaldehyde cation 2B2C2v
683 H2CSe Selenoformaldehyde   
684 H2NO nitroxide 2B1C2v
685 H2NO nitroxide 2A'Cs
686 H2O2 Hydrogen peroxide 1AC2
687 H2O2 Hydrogen peroxide 1AgC2h
688 H2O2+ Hydrogen peroxide cation 2BgC2h
689 H2O2+ Hydrogen peroxide cation 2A1C2v
690 H2OO water oxide   
691 HOSH hydrogen thioperoxide   
692 H2S2 Disulfane 1AC2
693 H2S2+ hydrogen disulfide cation 2BgC2h
694 H2Se2 hydrogen diselenide   
695 CH2OH Hydroxymethyl radical 2AC1
696 CH2OH+ hydroxymethyl cation 1A'Cs
697 CH3O Methoxy radical 2A'C1
698 CH3O- methoxy anion 1A1C3v
699 CH3O+ Methoxy cation 3A1C3v
700 CH3S thiomethoxy 2A'C3v
701 H2CSH+ Thioformaldehyde, protonated 1A'Cs
702 NH2OH hydroxylamine 1A'Cs
703 NH2OH+ Hydroxylamine cation   
704 NH3O Ammonia Oxide 1A1C3v
705 H2POH Phosphinous acid 1A1'CS trans
706 H2POH Phosphinous acid 1A1'CS cis
707 H3PO Phosphine oxide 1A1C3v
708 NH2SH Thiohydroxylamine   
709 NH2SH Thiohydroxylamine   
710 NH3S sulfidoazane   
711 H3O2+ hydrogen peroxide, protonated 1A'Cs
712 CH3OH Methyl alcohol 1A'Cs
713 CH3OH- Methyl alcohol anion 2A'Cs
714 CH3OH- Methyl alcohol anion 2A'CS eclipsed
715 CH3OH+ Methyl alcohol cation 2A"Cs
716 CH3OH+ Methyl alcohol cation 2AC1
717 CH3SH Methanethiol 1A'Cs
718 CH3SH+ Methanethiol cation 2A"Cs
719 SiH3OH silanol   
720 CH3SeH Methane selenol 1A'Cs
721 NH2OH2+ protonated hydroxylamine   
722 NH3OH+ N-protonated hydroxylamine   
723 H2OH2O water dimer 1A'Cs
724 CH3OH2+ Methanol, protonated 1A'Cs
725 CH3SH2+ protonated methylsulfide 1A'Cs
726 H2ONH3 Water Ammonia Dimer 1A'C1
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 LiBr+ lithium bromide cation 2ΠC∞v
744 CuCl Copper monochloride 1ΣC∞v
745 NaBr Sodium Bromide 1ΣC∞v
746 NaBr- sodium bromide anion 2ΣC∞v
747 NaBr+ sodium bromide cation 2ΠC∞v
748 KBr Potassium Bromide 1ΣC∞v
749 LiF- lithium fluoride anion 2ΣC∞v
750 LiF+ lithium fluoride cation 2ΠC∞v
751 BeF Beryllium monofluoride 2ΣC∞v
752 BeF- Beryllium monofluoride anion 1ΣC∞v
753 BeF+ Beryllium monofluoride cation 1ΣC∞v
754 BeCl beryllium monochloride 2ΣC∞v
755 MgF Magnesium monofluoride 2ΣC∞v
756 MgF- magnesium fluoride anion 1ΣC∞v
757 MgF+ magnesium fluoride cation 1ΣC∞v
758 CaF Calcium monofluoride 2ΣC∞v
759 MgCl magnesium monochloride 2ΣC∞v
760 MgCl- magnesium monochloride anion 1ΣC∞v
761 MgCl+ magnesium monochloride cation 1ΣC∞v
762 CaCl calcium monochloride 2ΣC∞v
763 TiCl Titanium Monochloride 4ΣC∞v
764 ZnF Zinc monofluoride 2ΣC∞v
765 ZnF- Zinc monofluoride anion 1ΣC∞v
766 ZnCl Zinc monochloride 2ΣC∞v
767 CaBr Calcium monobromide   
768 BeCl- beryllium monochloride anion 1ΣC∞v
769 BeCl+ beryllium monochloride cation 1ΣC∞v
770 BF Boron monofluoride 1ΣC∞v
771 BF- Boron monofluoride anion 2ΠC∞v
772 BF+ Boron monofluoride cation 2ΣC∞v
773 AlF Aluminum monofluoride 1Σ+C∞v
774 AlF- Aluminum monofluoride anion 2ΠC∞v
775 AlF+ Aluminum monofluoride cation 2ΣC∞v
776 BCl boron monochloride 1ΣC∞v
777 BCl- boron monochloride anion 2ΠC∞v
778 BCl+ boron monochloride cation 2ΣC∞v
779 AlCl Aluminum monochloride 1ΣC∞v
780 AlCl- aluminum monochloride anion 2ΠC∞v
781 AlCl+ aluminum monochloride cation 2ΣC∞v
782 ScF Scandium monofluoride 1ΣC∞v
783 BBr Boron monobromide 1ΣC∞v
784 GaF Gallium monofluoride 1ΣC∞v
785 GaF+ Gallium monofluoride cation 2ΣC∞v
786 AlBr Aluminum monobromide   
787 GaCl Gallium monochloride 1ΣGC∞v
788 GaCl+ Gallium monochloride cation 2ΣC∞v
789 GaBr Gallium monobromide   
790 CF Fluoromethylidyne 2ΠC∞v
791 CF- carbon monofluoride anion 3ΣC∞v
792 CF- carbon monofluoride anion 1ΣC∞v
793 CF+ carbon monofluoride cation 1ΣC∞v
794 CCl carbon monochloride 2ΠC∞v
795 CCl- carbon monochloride anion 3ΣC∞v
796 CCl+ carbon monochloride cation 1ΣC∞v
797 SiF silicon monofluoride 2ΠC∞v
798 SiF- silicon monofluoride anion 3ΣC∞v
799 SiF+ silicon monofluoride cation 1ΣC∞v
800 SiCl Clorosilylidyne 2ΠC∞v
801 SiCl- silicon monochloride anion 3ΣC∞v
802 SiCl+ silicon monochloride cation 1ΣC∞v
803 CBr Carbon monobromide 2ΠC∞v
804 GeF Germanium monofluoride 2ΠC∞v
805 GeF+ Germanium monofluoride cation 1ΣC∞v
806 GeCl Germanium monochloride 2ΠC∞v
807 GeCl+ Germanium monochloride cation   
808 SiBr Silicon monobromide 2ΠC∞v
809 SiBr+ Silicon monobromide cation   
810 NF nitrogen fluoride 3ΣC∞v
811 NF nitrogen fluoride 1ΣC∞v
812 NF- nitrogen monofluorine anion 2ΠC∞v
813 NF+ nitrogen monofluoirde cation 2ΠC∞v
814 NCl nitrogen monochloride 3ΣC∞v
815 NCl nitrogen monochloride 1ΣC∞v
816 NCl- nitrogen monochloride anion 2ΠC∞v
817 NCl+ nitrogen monochloride cation 2ΠC∞v
818 PF phosphorus monofluoride 3ΣC∞v
819 PF phosphorus monofluoride 1ΔC∞v
820 PF- phosphorus monofluoride anion 2ΠC∞v
821 PF+ phosphorus monofluoride cation 2ΠC∞v
822 PCl phosphorus chloride 3ΣC∞v
823 PCl phosphorus chloride 1ΣC∞v
824 PCl- phosphorus monochloride anion 2ΠC∞v
825 PCl+ phosphorus monochloride cation 2ΠC∞v
826 AsF Arsenic monofluoride 3ΣC∞v
827 AsF Arsenic monofluoride 1ΔC∞v
828 NBr nitrogen monobromide 3Σ-C∞v
829 AsCl Arsenic monochloride 3ΣC∞v
830 PBr Phosphorus monobromide   
831 FO Oxygen monofluoride 2ΠC∞v
832 FO- flourine oxide anion 1ΣC∞v
833 FO+ fluorine monoxide cation 3ΣC∞v
834 ClO Monochlorine monoxide 2ΠC∞v
835 ClO- chlorine monoxide anion 1ΣC∞v
836 ClO+ chlorine monoxide cation 3ΣC∞v
837 ClO+ chlorine monoxide cation 1ΣC∞v
838 SF Monosulfur monofluoride 2ΠC∞v
839 SF- sulfur monofluoride anion 1ΣC∞v
840 SF+ sulfur monofluoride cation 3ΣC∞v
841 SF+ sulfur monofluoride cation 1ΣC∞v
842 SCl sulfur monochloride 2ΠC∞v
843 SCl- sulfur monochloride anion 1ΣC∞v
844 SCl+ sulfur monochloride cation 3ΣgC∞v
845 SCl+ sulfur monochloride cation 1ΣC∞v
846 BrO Bromine monoxide 2ΠC∞v
847 BrO- Bromine monoxide anion 1ΣC∞v
848 BrO+ Bromine monoxide cation   
849 SeF Selenium monofluoride 2ΠC∞v
850 SBr Sulfur monobromide radical   
851 SBr+ Sulfur monobromide cation   
852 SeCl Selenium monochloride 2ΠC∞v
853 SeBr Selenium monobromide   
854 BrCl Bromine monochloride 1ΣC∞v
855 F2 Fluorine diatomic 1ΣgD∞h
856 F2- flourine diatomic anion 2ΣuD∞h
857 F2+ flourine diatomic cation 2ΠgD∞h
858 ClF Chlorine monofluoride 1Σ+C∞v
859 ClF- clorine monofluoride anion 2ΣC∞v
860 ClF+ clorine monofluoride cation 2ΠC∞v
861 Cl2 Chlorine diatomic 1ΣgD∞h
862 Cl2- chlorine diatomic anion 2ΣuD∞h
863 Cl2+ chlorine diatomic cation 2ΠgD∞h
864 BrF Bromine monofluoride 1ΣC∞v
865 BrF- bromine fluoride anion 2ΣC∞v
866 BrF+ bromine fluoride cation 2ΠC∞v
867 BrCl- bromine chloride anion 2ΣC∞v
868 BrCl+ bromine chloride cation 2ΠC∞v
869 Br2 Bromine diatomic 1ΣgD∞h
870 Br2- bromine diatomic anion 2ΣuD∞h
871 Br2+ bromine diatomic cation 2ΠgD∞h
872 HCF Fluoromethylene 1A'Cs
873 HCF Fluoromethylene 3A"Cs
874 HCCl Chloromethylene 1A'Cs
875 HCCl Chloromethylene 3A"Cs
876 HSiF fluorosilylene   
877 HSiCl Chlorosilylene   
878 HSiBr monobromosilylene   
879 CHBr bromomethylene 1A'Cs
880 CHBr bromomethylene 3A"Cs
881 HOF Hypofluorous acid 1A'Cs
882 DOCl Hypochlorous acid-d 1A'Cs
883 HOCl hypochlorous acid 1A'Cs
884 HOCl+ hypochlorous acid cation   
885 HOBr Hypobromous acid 1A'Cs
886 HOBr+ Hypobromous acid cation 2A"Cs
887 F2H+ Fluorine, protonated 1A'Cs
888 FHF- Hydrogen difluoride anion 1ΣgD∞h
889 ClFH+ Chlorine fluoride, F-protonated   
890 FClH+ Chlorine fluoride, Cl-protonated   
891 Cl2H+ Chlorine, protonated 1A'Cs
892 CH2Br bromomethyl radical 2A'Cs
893 CH2Br bromomethyl radical   
894 CH2F fluoromethyl radical 2ACs
895 CH2F+ fluoromethyl cation   
896 CH2Cl+ chloromethyl cation   
897 CH2Cl chloromethyl radical 2A'Cs
898 CH2Cl chloromethyl radical 2B1C2v
899 NH2F monofluoroamine 1A'Cs
900 NH2Cl chloramine 1A'Cs
901 H2F2 Hydrogen fluoride dimer 1AgCs
902 CH3F+ methyl fluoride cation   
903 CD3F methylfluoride-d3 1A1C3v
904 CH3F Methyl fluoride 1A1C3v
905 CD3Cl methyl chloride d3 1A1C3v
906 CH3Cl Methyl chloride 1A1C3v
907 CH3Cl+ Methyl chloride cation   
908 SiH3F monofluorosilane 1A1C3v
909 SiH3Cl chlorosilane 1A1C1
910 CH3Br methyl bromide 1A1C3v
911 GeH3F monofluorogermane   
912 GeH3Cl monochlorogermane   
913 SiH3Br bromosilane 1A1C3v
914 NH3Cl+ protonated monochloroammonia   
915 CH3ClH+ methyl chloride, protonated   
916 NH4Cl Ammonium chloride   
917 LiNe+ Lithium Neon cation   
918 Ne2 Neon diatomic 1ΣgD∞h
919 Ne2+ Neon diatomic cation 2ΣuD∞h
920 Ar2 Argon diatomic 1SgD∞h
921 Ar2+ Argon diatomic cation 2ΣuD∞h
922 Li3 Lithium trimer 2B2C2v
923 Li3+ Lithium trimer cation 1A1'D3h
924 C3 carbon trimer 1ΣgD∞h
925 C3 carbon trimer 1A1C2v
926 C3+ carbon trimer cation 2ΣuD∞h
927 C3+ carbon trimer cation 2B2C2v
928 SiC2 Silicon dicarbide   
929 C3H3 cyclopropenyl radical 2A'Cs
930 C3H3 Propargyl radical 2B1Cs
931 C3H3- Propargyl anion 1A'Cs
932 C3H3+ cyclopropenyl cation 1A1D3h
933 C3H3+ Propargyl cation 1A1C2v
934 C3H4 cyclopropene 1A1C2v
935 CH2CCH2 allene 1A1D2d
936 CH3CCH propyne 1A'C3v
937 C3H5 Allyl radical 2A2C2v
938 C3H5+ Allyl cation 1A1C2v
939 CH3CHCH 1-propenyl radical 2A'Cs
940 Zn(CH3)2 dimethyl zinc 1A1'D3h
941 Zn(CH3)2 dimethyl zinc 1A1GD3d
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 BO2 Boron dioxide 2A'D∞h
1035 BO2- Boron dioxide anion 1ΣgD∞h
1036 BO2+ Boron dioxide cation 3ΣgD∞h
1037 N2O Nitrous oxide 1ΣC∞v
1038 N2O- Nitrous oxide anion 2A'Cs
1039 N2O+ Nitrous oxide cation 2ΠC∞v
1040 NNS Nitrogen sulfide 1ΣC∞v
1041 PPO Phosphorus oxide phosphide 1ΣC∞v
1042 CO2 Carbon dioxide 1ΣgD∞h
1043 CO2- Carbon dioxide anion 2A1C2v
1044 CO2+ Carbon dioxide cation 2ΠgD∞h
1045 CO2+ Carbon dioxide cation 2ΠC∞v
1046 OCS Carbonyl sulfide 1ΣC∞v
1047 OCS+ Carbonyl sulfide cation 2ΠC∞v
1048 SiO2 silicon dioxide 1ΣgD∞h
1049 CS2 Carbon disulfide 1ΣgD∞h
1050 CS2- Carbon disulfide anion 2A1C2v
1051 CS2+ Carbon disulfide cation 2ΠD∞h
1052 TiO2 Titanium dioxide 1A1C2v
1053 SiS2 Silicon disulfide 1ΣGD∞h
1054 GeO2 Germanium dioxide 1ΣgD∞h
1055 OCSe Carbonyl selenide 1ΣC∞v
1056 SCSe Carbon sulfide selenide   
1057 GeS2 Germanium disulfide 1ΣGD∞h
1058 CSe2 Carbon diselenide 1A1D∞h
1059 NO2 Nitrogen dioxide 2A1C2v
1060 NO2- Nitrogen dioxide anion 1A1C2v
1061 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1062 NSO sulfinyl amidogen   
1063 PO2 Phosphorus dioxide 2A1C2v
1064 PO2- Phosphorus dioxide anion 1A1C2v
1065 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1066 SNO Nitrogen oxide sulfide   
1067 AsO2 Aresenic dioxide 2A1C2v
1068 O3 Ozone 1A1Cs
1069 O3- Ozone anion 2B1C2v
1070 O3- Ozone anion  Cs
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 anion 1A'Cs
1128 CH3CO+ acetyl cation 1A1C3v
1129 CH2NOH formaldoxime 1A'Cs
1130 CH3NO nitrosomethane 1A'Cs
1131 CHONH2 formamide 1A'Planar
1132 CHONH2 formamide 1ANon-Planar
1133 CNOH3 1,2-oxaziridine 1AC1
1134 HOCHNH hydroxymethylimine 1A'CS H all up
1135 HOCHNH hydroxymethylimine 1A'CS OH down
1136 HOCHNH hydroxymethylimine 1A'CS CH up
1137 CHSNH2 thioformamide   
1138 NHCHSH Methanimidothioic acid   
1139 CH2OOH CH2OOH radical 2AC1
1140 CH3OO methylperoxy radical 2A"Cs
1141 CH3OO- methylperoxy anion 1A'Cs
1142 CH3OO+ methylperoxy cation 1A'Cs
1143 CH3OO+ methylperoxy cation 1A'CS eclipsed
1144 C2H4O Ethylene oxide 1A1C2v
1145 C2H4O+ ethylene oxide cation   
1146 CH2CHOH ethenol 1A'Cs
1147 CH3CHO Acetaldehyde 1A'Cs
1148 CH3CHO+ acetaldehyde cation   
1149 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1150 C2H4S Thiirane 1A1C2v
1151 CH2CHSH Ethenethiol   
1152 CH3CHS Thioacetaldehyde 1A'C1
1153 H2CONH2+ protonated formamide 1A'Cs
1154 NH2CHOH+ Formamide, O-protonated   
1155 CH2(OH)2 methanediol 1AC2
1156 CH3OOH Methyl peroxide 1AC1
1157 CH3SSH Hydrogen methyl disulfide   
1158 HSCH2SH Methanedithiol   
1159 H2OH2CO water formaldehyde dimer 1AC1
1160 C2H4OH+ ethylene oxide, protonated 1A'Cs
1161 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1162 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1163 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1164 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1165 NH2CH2OH aminomethanol   
1166 CH3CH2OH Ethanol 1A'Cs
1167 CH3OCH3 Dimethyl ether 1A1C2v
1168 CH3CH2SH ethanethiol 1A'Cs
1169 CH3CH2SH ethanethiol 1AC1
1170 CH3SCH3 Dimethyl sulfide 1A1C2v
1171 CH3SCH3+ dimethyl sulfide cation   
1172 CH3SeCH3 dimethylselenide 1A1C2v
1173 CH3OHH2O methanol water dimer 1A'C1
1174 H2OCH3OH water methanol dimer 1AC1
1175 CuF2 Copper difluoride 2ΠgD∞h
1176 ZnF2 Zinc difluoride 1ΣGD∞h
1177 CNF iso cyanogen fluoride 1ΣC∞v
1178 FCN Cyanogen fluoride 1ΣC∞v
1179 ClCN chlorocyanogen 1ΣC∞v
1180 BrCN Cyanogen bromide 1ΣC∞v
1181 FBO Boron monofluoride monoxide   
1182 BeF2 Beryllium fluoride 1ΣgD∞h
1183 MgF2 Magnesium fluoride 1ΣgD∞h
1184 BeCl2 Beryllium chloride 1ΣgD∞h
1185 MgCl2 Magnesium dichloride 1ΣgC2v
1186 CaCl2 Calcium Chloride 1ΣgD∞h
1187 ZnCl2 Zinc dichloride 1ΣGD∞h
1188 BeBr2 Beryllium bromide   
1189 CaBr2 Calcium dibromide   
1190 CaF2 Calcium difluoride 1ΣgC2v
1191 FCO Carbonyl fluoride 2A'Cs
1192 FCO+ Carbonyl fluoride cation 1ΣC∞v
1193 ClCO carbonyl monochloride 2ΣC∞v
1194 BF2 Boron difluoride radical 2A1C2v
1195 FNO Nitrosyl fluoride 1A'Cs
1196 ClNO Nitrosyl chloride 1A'Cs
1197 FNS Thionitrosyl fluoride 1A'Cs
1198 FSN Thiazyl fluoride 1A'Cs
1199 OPCl Phosphorus oxychloride   
1200 BrNO Nitrosyl bromide 1A'Cs
1201 CF2 Difluoromethylene 1A1D∞h
1202 CF2 Difluoromethylene 3B1C2v
1203 CF2- Difluoromethylene anion 2B1C2v
1204 CF2+ Difluoromethylene cation 2A1C2v
1205 CFCl chlorofluoromethylene 1A'Cs
1206 SiF2 Silicon difluoride 1A1C2v
1207 SiF2 Silicon difluoride 3B1C2v
1208 SiF2+ Silicon difluoride cation 2A1C2v
1209 CCl2 dichloromethylene 1A1C2v
1210 CCl2- dichloromethylene anion 2B1C2v
1211 CCl2+ dichloromethylene cation 2A1C2v
1212 SiCl2 Dichlorosilylene 1A1C2v
1213 GeF2 Germanium difluoride 1A1C2v
1214 GeCl2 Germanium dichloride 1A1C2v
1215 CBr2 dibromomethylene 1A1C2v
1216 CBr2 dibromomethylene 3B1C2v
1217 FOO Dioxygen monofluoride radical 2A"Cs
1218 FOO+ Fluorine dioxide cation   
1219 ClOO chloroperoxy radical 2A"Cs
1220 ClOO+ chloroperoxy cation 1A'Cs
1221 OClO Chlorine dioxide 2B1D∞h
1222 OClO- Chlorine dioxide anion 1A'Cs
1223 OClO+ Chlorine dioxide cation 1A1C2v
1224 ClSO Sulfur chloride oxide 2A"Cs
1225 ClS2 Sulfur chloride 2A"Cs
1226 BrOO Bromine dioxide   
1227 OBrO Bromine dioxide radical 2B1C2v
1228 NF2 Difluoroamino radical 2B1C2v
1229 NF2+ Difluoroamino cation 1A1C2v
1230 PF2 Phosphorus difluoride   
1231 PF2+ Phosphorus difluoride cation   
1232 FClO chlorosyl fluoride 1A'Cs
1233 F2O Difluorine monoxide 1A1C2v
1234 ClOF Chlorine hypofluorite 1A'Cs
1235 SF2 sulfur difluoride 1A1C2v
1236 SF2- sulfur difluoride anion 2A'Cs
1237 SF2- sulfur difluoride anion 2ΠD∞h
1238 SF2+ sulfur difluoride cation 2B1C2v
1239 Cl2O Dichlorine monoxide 1A1C2v
1240 SCl2 Sulfur dichloride 1A1C2v
1241 SeF2 Selenium difluoride   
1242 BrOCl Bromine hypochlorite 1A'Cs
1243 SeCl2 Selenium Dichloride   
1244 SBr2 Sulfur dibromide   
1245 SeBr2 Selenium dibromide   
1246 BrOBr Bromine oxide 1A1C2v
1247 F3- trifluoride anion 1ΣgD∞h
1248 F3- trifluoride anion 1ΣC∞v
1249 Cl3- trichloride anion 1ΣgD∞h
1250 Br3- tribromide anion   
1251 SFCl Sulfur chloride fluoride   
1252 HCCF Fluoroacetylene 1ΣC∞v
1253 HCCCl Chloroacetylene 1ΣC∞v
1254 HCCBr bromoacetylene 1ΣC∞v
1255 HFCO formyl fluoride 1A'Cs
1256 HFCO+ formyl fluoride cation 2A'Cs
1257 COHCl Formyl chloride 1A'Cs
1258 COHBr Formyl bromide 1A'Cs
1259 BHF2 Difluoroborane 1A1C2v
1260 BHCl2 Borane, dichloro- 1A1C2v
1261 CHCl2 dichloromethyl radical 2B1C2v
1262 CHCl2 dichloromethyl radical 2A'Cs
1263 CHF2 difluoromethyl radical 2ACs
1264 CHF2+ difluoromethyl cation   
1265 CHFCl Chlorofluoromethyl radical   
1266 CHFCl+ Chlorofluoromethyl cation   
1267 CHCl2+ dichloromethyl cation   
1268 CHBr2 dibromomethyl radical   
1269 HOClO Chlorous acid 1AC1
1270 NHF2 difluoramine   
1271 NHCl2 dichloroamine   
1272 CH2F2 Methane, difluoro- 1A1C2v
1273 CH2FCl fluorochloromethane 1A'Cs
1274 SiH2F2 difluorosilane   
1275 CH2Cl2 Methylene chloride 1A1C2v
1276 CH2BrF Methane, bromofluoro- 1A'Cs
1277 CH2BrCl Methane, bromochloro- 1A'Cs
1278 CH2Br2 dibromomethane 1A1C2v
1279 SiH2Cl2 dichlorosilane 1A1C2v
1280 CH3MgBr Methyl Magnesium Bromide   
1281 CH2CHF Ethene, fluoro- 1A'Cs
1282 CH2CHF+ fluoroethene cation 2A"Cs
1283 C2H3Cl Ethene, chloro- 1A'Cs
1284 C2H3Br vinyl bromide 1A'Cs
1285 CH2FOH fluoromethanol   
1286 CH3OCl methyl hypochlorite 1A'Cs
1287 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1288 CHClCH3 1-chloroethyl radical 2AC1
1289 C2H5F fluoroethane 1A'Cs
1290 CH3CH2Cl Ethyl chloride 1A'Cs
1291 C2H5Br Ethyl bromide 1A'Cs
1292 KrF2 Krypton difluoride 1ΣGD∞h
1293 B4H10 Tetraborane(10) 1A1C2v
1294 C4 Carbon tetramer 3ΣgD∞h
1295 C4 Carbon tetramer   
1296 C4+ Carbon tetramer cation 2ΠgD∞h
1297 C4H2 Diacetylene 1ΣgD∞h
1298 C4H2+ diacetlyene cation 2ΠgD∞h
1299 C2H3CCH 1-Buten-3-yne 1A'C1
1300 C4H4 cyclobutadiene 1AgD2h
1301 C4H4 Tetrahedrane   
1302 H2CCCCH2 Butatriene 1AgD2h
1303 C4H6 1-Methylcyclopropene 1AC1
1304 C4H6 Cyclobutene 1A1C2v
1305 C4H6 Methylenecyclopropane 1A1C2v
1306 CH2CCHCH3 1,2-Butadiene 1A'C1
1307 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1308 CH2CHCHCH2 1,3-Butadiene 1AC2
1309 CH3CCCH3 2-Butyne 1A1'D3h
1310 CHCCH2CH3 1-Butyne 1A'Cs
1311 CH3CHCHCH2 methylallyl radical 2A"Cs
1312 C4H8 methylcyclopropane 1A'Cs
1313 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1314 CH2CHCH2CH3 1-Butene 1AC1
1315 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1316 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1317 Al(CH3)3 trimethyl aluminum 1A'C3h
1318 C(CH3)3 Tert-butyl radical 2A"C3v
1319 CH2CH(CH3)2 Isobutyl radical 2A'C1
1320 CH3CHCH2CH3 2-Butyl radical 1AC1
1321 CH3CH(CH3)CH3 Isobutane 1A1C3v
1322 CH3CH2CH2CH3 Butane 1AgAnti
1323 CH3CH2CH2CH3 Butane 1AGauche
1324 SiH(CH3)3 trimethylsilane 1A1C3v
1325 Li3N trilithium nitride 1A'D3h
1326 Li3N trilithium nitride 1A1C3v
1327 C2N2 Cyanogen 1ΣgD∞h
1328 C2N2+ Cyanogen cation 2ΠgD∞h
1329 P4 Phosphorus tetramer 1A1Td
1330 As4 Arsenic tetramer 1A1Td
1331 HCCCN Cyanoacetylene 1ΣC∞v
1332 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1333 H2CNCN cyanamide, methylene   
1334 HNCCNH Ethenediimine   
1335 C3H3N acrylonitrile 1A'Cs
1336 C3H3N+ acrylonitrile cation 2A"Cs
1337 CH3N3 methyl azide 1A'Cs
1338 NH2CCNH2 Diaminoacetylene 1AC2
1339 NH2CH2CN Aminoacetonitrile 1A'Cs
1340 CH3NHN2+ methyl azide, protonated 1AC1
1341 C2H5CN ethyl cyanide 1A'Cs
1342 CH5N3 Guanidine 1AC1
1343 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1344 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1345 H2NCHCHNH2 diaminoethylene   
1346 CH6N3+ guanidinium 1A1'D3h
1347 CH6N3+ guanidinium 1A1D3
1348 C3H7N Cyclopropylamine 1A'C1
1349 CH7N3 triaminomethane   
1350 C4H8 cyclobutane 1A1D2d
1351 C2H8N2 Ethylenediamine 1AgC2h
1352 CH3NHNHCH3 dimethyl hydrazine 1AC2
1353 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1354 N(CH3)3 Trimethylamine 1A1C3v
1355 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1356 P(CH3)3 trimethylphosphine 1A1C3v
1357 N(SiH3)3 trisilylamine   
1358 As(CH3)3 trimethyl arsine 1A1C3v
1359 (CH3)3NH+ protonated trimethyl amine   
1360 C3H7NH3+ n-propylamine, protonated 1A'Cs
1361 Na2O2 disodium dioxide   
1362 K2O2 dipotassium dioxide   
1363 C3O Tricarbon monoxide 1ΣC∞v
1364 B2O2 Diboron dioxide 1ΣgD∞h
1365 ONNO NO dimer 1Agtrans C2H
1366 ONNO NO dimer 1A1cis C2V
1367 S2N2 Disulfur dinitride 1AGD2h
1368 CO3-- carbonate 1A1'D3h
1369 CS3-- Carbonotrithioate   
1370 NO3 Nitrogen trioxide 2A1'all bonds equal
1371 NO3- nitrate anion 1A1'D3h
1372 NO3+ nitrogen trioxide cation 1A1C2v
1373 NO3+ nitrogen trioxide cation 1A1'D3h
1374 SO3 Sulfur trioxide 1A1'D3h
1375 SO3- Sulfur trioxide anion 2A1pyramidal
1376 SO3- Sulfur trioxide anion 2A2"planar
1377 SO3-- Sulfate dianion   
1378 SO3+ Sulfur trioxide cation 2A2'D3h
1379 SeO3 selenium trioxide 1A1'D3h
1380 S4 Sulfur tetramer   
1381 S4 Sulfur tetramer   
1382 S4 Sulfur tetramer   
1383 HCO3- bicarbonate anion 1A'Cs
1384 HNO3 Nitric acid 1A'Cs
1385 NH2NO2 nitramide 1A'Cs
1386 C3H2O Propadienal   
1387 C3H2O Propadienal   
1388 C2H2O2 Ethanedial 1AgC2h
1389 C2H2O2+ Ethanedial cation 2AGC2h
1390 H2CO3 Carbonic acid 1A1C2v
1391 H2NO3+ Nitric Acid, Protonated 1A1C2v
1392 H2SO3 Sulfurous acid 1A'Cs
1393 C2H3NO Nitrosoethylene   
1394 CH3NCO methylisocyante   
1395 HOCH2CN cyanomethanol   
1396 CH3COO- acetate anion 1A'eclipsed
1397 CH3NO2 Methane, nitro- 1A'Cs
1398 CH3ONO Methyl nitrite 1A'C1
1399 NH2COOH Carbamic acid 1A'Cs
1400 NH2COOH Carbamic acid 1AC1
1401 H3BO3 Boric acid 1A'C3h
1402 H3AlO3 Aluminum hydroxide   
1403 H3CO3+ carbonic acid, protonated 1A'C3h
1404 C3H4O 2-Propyn-1-ol 1A'Cs
1405 C3H4O allenol 1A'Cs
1406 C3H4O Cyclopropanone 1A1C2v
1407 C3H4O Methylketene 1A'Cs
1408 CH2CHCHO Acrolein 1A'Cs
1409 CH2CHCHO Acrolein   
1410 NH2CONH2 Urea 1AC2
1411 NH2CONH2 Urea 1A'Cs
1412 NH2CONH2 Urea 1A1C2v
1413 NH2CONH2+ Urea cation 2A2C2
1414 NH2CSNH2 Thiourea 1AC2
1415 C2H4O2 1,3-dioxetane 1AgD2h
1416 CH3COOH Acetic acid 1A'Cs
1417 CH3OCHO methyl formate 1A'Cs
1418 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1419 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1420 NH3COOH+ protonated Carbamic acid 1A'Cs
1421 H2OHCOOH Water formic acid dimer 1 1AC1
1422 H2OHCOOH Water formic acid dimer 2 1AC1
1423 HCOOHH2O Formic acid water dimer 1AC1
1424 HOCH2OOH hydroxy methyl peroxide 1AC1
1425 CH3COCH2 Acetonyl radical 2A"Cs
1426 CH2C(OH)NH2 1-amino vinyl alchohol   
1427 CH3C(OH)=NH Ethaninidic acid   
1428 CH3CHNOH Acetaldoxime 1A'CS trans
1429 CH3CHNOH Acetaldoxime 1A'CS cis
1430 CH3CONH2 Acetamide 1A'C1
1431 HCONHCH3 N-methylformamide 1A'CS cis
1432 HCONHCH3 N-methylformamide 1A'CS trans
1433 CH3CSNH2 Ethanethioamide   
1434 CH5N2O+ urea, N-protonated 1A'Cs
1435 H2NCOHNH2+ urea, protonated 1A'Cs
1436 C2H5OO ethylperoxy radical 2A'Cs
1437 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1438 C3H5OH Cyclopropanol 1AC1
1439 C3H6O 2-Propen-1-ol 1AC1
1440 C3H6O Acetone enol 1A'Cs
1441 C3H6O Oxetane 1A1C2v
1442 C3H6O Oxetane 1A'Cs
1443 C3H6O Propylene oxide 1AC1
1444 CH3CH2CHO Propanal 1A'Cs
1445 CH3COCH3 Acetone 1A1C2v
1446 CH3COCH3 Acetone 1AC2
1447 CH3COCH3 Acetone 3A"Cs
1448 CH3COCH3- acetone anion 2A'Cs
1449 C3H6S Thietane 1A'Cs
1450 C3H6S Thiirane, methyl- 1AC1
1451 CH3CSCH3 Thioacetone 1A1C2v
1452 C2H6O2 1,2-Ethanediol 1AgC2h
1453 CH3OOCH3 dimethylperoxide 1AgC2h
1454 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1455 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1456 CH3SSCH3 Disulfide, dimethyl 1AC2
1457 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1458 C3H7OH 1-Propanol 1A'Cs
1459 C3H7OH 1-Propanol   
1460 CH3CHOHCH3 Isopropyl alcohol 1AC1
1461 CH3OC2H5 Ethane, methoxy- 1A'Cs
1462 C3H7SH 1-Propanethiol 1A'Cs
1463 CH3CHSHCH3 2-Propanethiol 1A'Cs
1464 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1465 H2OCH3OCH3 water dimethylether dimer 1AC1
1466 Li2F2 Lithium fluoride dimer   
1467 Na2Cl2 Disodium dichloride 1AgC2h
1468 C2F2 difluoroacetylene 1ΣgD∞h
1469 C2Cl2 dichloroacetylene 1ΣgC2h
1470 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1471 FNO2 Nitryl fluoride 1A1C2v
1472 FONO Nitrosyl hypofluorite 1A'CS cis
1473 ClNO2 Nitryl chloride 1A1C2v
1474 ClONO chlorine nitrite 1A'CS cis
1475 BrONO Bromine nitrite 1A'CS trans
1476 N2F2 (Z)-Difluorodiazene 1A1C2v
1477 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1478 CF2O Carbonic difluoride 1A1C2v
1479 CF2O+ Carbonic difluoride cation   
1480 COFCl Carbonic chloride fluoride 1A'Cs
1481 CCl2O Phosgene 1A1C2v
1482 Cl2CS Thiophosgene 1A1C2v
1483 COBr2 Carbonic dibromide 1A1C2v
1484 BF3 Borane, trifluoro- 1A'D3h
1485 BF3- Borane, trifluoro- anion 2A1C3v
1486 BF3+ boron trifluoride cation 2A2'D3h
1487 BF3+ boron trifluoride cation 2B2C2v
1488 BF3+ boron trifluoride cation   
1489 AlF3 Aluminum trifluoride 1A1'D3h
1490 BClF2 Chlorodifluoroborane   
1491 AlF2Cl Aluminum chloride difluoride 1A1C2v
1492 ScF3 Scandium trifluoride 1A1'D3h
1493 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1494 BCl3 Borane, trichloro- 1A1'D3h
1495 BCl3+ Boron Trichloride cation   
1496 GaF3 Gallium trifluoride 1A1'D3h
1497 AlCl3 Aluminum trichloride 1A1'D3h
1498 GaCl3 Gallium trichloride 1A1'D3h
1499 BBr3 Boron tribromide 1A1'D3h
1500 ClO3- chlorate anion 1A1C3v
1501 CF3 Trifluoromethyl radical 2A1C3v
1502 CF3- Trifluoromethyl anion 1A1C3v
1503 CF3+ Trifluoromethyl cation 1A1'D3h
1504 CF2Cl difluorochloromethyl radical   
1505 SiF3 Silicon trifluoride radical 2A1C3v
1506 SiF3+ Silicon trifluoride cation 1A1'D3h
1507 CFCl2 dichlorofluoromethyl radical   
1508 CCl3 Trichloromethyl radical 2A1C3
1509 CCl3- Trichloromethyl anion 1A1C3v
1510 CCl3+ Trichloromethyl cation 1A1'D3h
1511 SiCl3 trichlorosilyl radical 2A1C3v
1512 SiCl3+ trichlorosilyl cation 1A1'D3h
1513 CBr3 tribromomethyl radical   
1514 FOOF Perfluoroperoxide 1AC2
1515 ClO2F Chloryl fluoride 1A'Cs
1516 F2SO Thionyl Fluoride 1A'Cs
1517 ClOOCl Dichlorine dioxide 1AC2
1518 FSSF Difluorodisulfane 1AC2
1519 S2F2 Thio-thionyl fluoride 1A'Cs
1520 SOCl2 thionyl chloride 1A'Cs
1521 SSCl2 Thiothionyl chloride   
1522 SeOCl2 selenium oxychloride 1A'Cs
1523 NF3 Nitrogen trifluoride 1A1C3v
1524 NF3- Nitrogen trifluoride anion 2A1C3v
1525 NF3- Nitrogen trifluoride anion 2ACs
1526 NF3+ Nitrogen trifluoride cation 2A1C3v
1527 PF3 Phosphorus trifluoride 1A1C3v
1528 NCl3 nitrogen trichloride 1A1C3v
1529 AsF3 Arsenic trifluoride 1A1C3v
1530 PCl3 Phosphorus trichloride 1A1C3v
1531 AsCl3 Arsenous trichloride 1A1C3v
1532 NBr3 Nitrogen Tribromide 1A1C3v
1533 PBr3 Phosphorus tribromide 1A1C3v
1534 ClSSCl Disulfur dichloride 1AC2
1535 SF3 Sulfur trifluoride 2A'Cs
1536 ClF3 Chlorine trifluoride 1A1'D3h
1537 ClF3 Chlorine trifluoride 1A1C2v
1538 BrF3 Bromine trifluoride 1A1C2v
1539 HClO3 Chloric Acid 1A'Cs
1540 HClO3 Chloric Acid 1AC1
1541 CHF3 Methane, trifluoro- 1A1C3v
1542 CHF2Cl difluorochloromethane 1A'Cs
1543 SiHF3 trifluorosilane   
1544 CHFCl2 fluorodichloromethane 1A'Cs
1545 CDCl3 trichloromethane-d 1A1C3v
1546 CHCl3 Chloroform 1A1C3v
1547 CHBrF2 Methane, bromodifluoro- 1A'Cs
1548 SiHCl3 Trichlorosilane 1A1C3v
1549 CHFClBr fluorochlorobromomethane 1AC1
1550 CHBrCl2 Methane, bromodichloro- 1A'Cs
1551 CHBr2F dibromofluoromethane   
1552 CHClBr2 Methane, dibromochloro- 1A'Cs
1553 CHBr3 bromoform 1A1C3v
1554 NF3H+ protonated nitrogen trifluoride 1A1C3v
1555 AsF3H+ Arsenic trifluoride, protonated   
1556 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1557 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1558 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1559 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1560 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1561 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1562 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1563 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1564 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1565 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1566 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1567 CH3COF Acetyl fluoride 1A'NULL
1568 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1569 CH3COCl Acetyl Chloride 1A'Cs
1570 C2H4F2 1,2-difluoroethane 1AgC2H anti
1571 C2H4F2 1,2-difluoroethane 1AC2 gauche
1572 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1573 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1574 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1575 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1576 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1577 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1578 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1579 CH2BrCH2Cl 1-bromo-2-chloroethane   
1580 CH2BrCH2Cl 1-bromo-2-chloroethane   
1581 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1582 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1583 CH2CHCH2F Allyl Fluoride   
1584 CH2CHCH2F Allyl Fluoride   
1585 CH3CHCHF trans-1-Fluoro-1-propene   
1586 C3H5Cl 1-Propene, 3-chloro- 1AC1
1587 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1588 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1589 CH2FCH2OH 2-fluoroethanol   
1590 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1591 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1592 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1593 CH2FCH2CH3 1-Fluoropropane   
1594 CH3CHFCH3 2-Fluoropropane 1A'Cs
1595 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1596 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1597 CH3CH2CH2Br n-propyl bromide 1A'Cs
1598 CH3CHBrCH3 i-propyl bromide 1A'Cs
1599 B5H9 pentaborane9   
1600 C5H4 pentatetraene   
1601 C5H5 cyclopentadienyl radical 2E1"D5h
1602 C5H5 cyclopentadienyl radical 2B1C2v
1603 C5H5- cylopentadienyl anion 1A1'D5h
1604 C5H6 1,3-Cyclopentadiene 1A1C2v
1605 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1606 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1607 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1608 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1609 C5H6 Cyclopropylacetylene 1A'C1
1610 C5H6 Propellane 1A1D3h
1611 C5H7 1,3-pentadienyl radical 2B1C2v
1612 C5H7 cyclopentenyl radical 2A2C2v
1613 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1614 C5H8 1,2-Pentadiene 1A'C1
1615 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1616 C5H8 1,3-Pentadiene, (E)- 1A'C1
1617 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1618 C5H8 1,4-Pentadiene 1AC2
1619 C5H8 1-pentyne 1A'Cs
1620 C5H8 2,3-Pentadiene 1AC1
1621 C5H8 Bicyclo[1.1.1]pentane   
1622 C5H8 Cyclobutane, methylene- 1A'Cs
1623 C5H8 Cyclopentene 1A'Cs
1624 C5H8 Ethenylcyclopropane 1A'Cs
1625 C5H10 1-Butene, 2-methyl- 1AC1
1626 C5H10 2-Butene, 2-methyl- 1A'Cs
1627 C5H10 2-Pentene, (E)- 1A'Cs
1628 C5H10 2-Pentene, (Z)- 1AC1
1629 C5H10 Cyclopentane 1AC1
1630 C5H10 Cyclopentane   
1631 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1632 CH2CHCH2CH2CH3 1-pentene 1AC1
1633 C5H11 2-Methylbut-2-yl radical 1AC1
1634 C5H12 Butane, 2-methyl- 1AC1
1635 C5H12 Pentane 1A1C2v
1636 C5H12 Propane, 2,2-dimethyl- 1A1Td
1637 Si(CH3)4 tetramethylsilane 1A1Td
1638 N2O3 Dinitrogen trioxide 1A'Cs
1639 C3H2N2 Malononitrile 1A1Cs
1640 CH2N4 1H-Tetrazole 1A'Cs
1641 C3H3N2 imidazolyl radical 2B1C2v
1642 C3H3N2- imidizolyl anion 1A1C2v
1643 C4H4N pyrrolide radical 2A2C2v
1644 C4H4N- pyrrolide anion 1A1C2v
1645 C3H4N2 1H-Imidazole 1A'Cs
1646 C3H4N2 1H-Pyrazole 1A'Cs
1647 C3H4N2 2H-Imidazole 1A1C2v
1648 C3H4N2 4H-Imidazole 1A'Cs
1649 C4H5N (E)-2-Butenenitrile 1A'Cs
1650 C4H5N (Z)-2-Butenenitrile 1A'Cs
1651 C4H5N Cyclopropanecarbonitrile 1A'Cs
1652 C4H5N Pyrrole 1A1C2v
1653 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1654 C4H6N+ pyrrole, beta-protonated 1A'Cs
1655 C4H6N+ pyrrole, protonated 1A1C2v
1656 C3H6N2 3-Aminopropionitrile 1A'Cs
1657 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1658 CH3CH2CH2CN Butanenitrile 1A'Cs
1659 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1660 C5H8 Spiropentane 1A1D2d
1661 C4H9N Cyclobutylamine 1A'Cs
1662 C4H9N Pyrrolidine 1A'Cs
1663 C3H10N2 1,2-Diaminopropane 1AC1
1664 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1665 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1666 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1667 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1668 NH(C2H5)2 diethylamine 1A'Cs
1669 NC4H12+ tetramethyl ammonium cation 1A1Td
1670 C3O2 Carbon suboxide 1ΣGD∞h
1671 C3O2 Carbon suboxide 1A1C2v
1672 C3O2+ Carbon suboxide cation 2ΠUD∞h
1673 C3O2+ Carbon suboxide cation   
1674 B2O3 diboron trioxide   
1675 B2O3 diboron trioxide   
1676 MgCO3 Magnesium Carbonate 1A1C2v
1677 BeCO3 Beryllium Carbonate 1A1C2v
1678 CaCO3 Calcium Carbonate 1A1C2v
1679 ONONO Nitrosyl nitrite 1A1C2v
1680 PO4--- phosphate 1A1Td
1681 SO4-- sulfate 1A1Td
1682 HOONO2 peroxy nitric acid 1AC1
1683 HSO4- bisulfate anion 1A'Cs
1684 C3H2O2 Propiolic acid 1A'Cs
1685 CHOCOOH oxo acetic acid 1A'Cs
1686 CHOOCHO diformyl ether   
1687 H2SO4 Sulfuric acid 1AC1
1688 H2SeO4 Selenic acid 1AC2
1689 C3H3NO Isoxazole 1A'Cs
1690 C3H3NO Oxazole 1A'Cs
1691 C3H3NS Thiazole   
1692 CH3C(O)OO acetyl peroxy radical 1A'Cs
1693 CH3NO3 Methyl nitrate 1A'Cs
1694 H3PO4 Phosphoric Acid 1AC3
1695 C4H4O Furan 1A1C2
1696 C4H4O+ Furan cation 1A1C2
1697 CH3COCCH 3-butyn-2-one 1A'Cs
1698 C4H4S Thiophene 1A1C2v
1699 C4H4Se selenophene   
1700 C3H4O2 β–Propiolactone 1A'Cs
1701 C3H4O2 2-Propenoic acid 1A'Cs
1702 C3H4O2 Methyl glyoxal 1A'Cs
1703 C3H4O2 propanedial 1AC1
1704 C3H4O2 propenalol 1A'Cs
1705 HOCHCCHOH allenediol 1AC2
1706 C2H4O3 1,2,3-trioxolane 1A'Cs
1707 C2H4O3 trioxolane124 1AC2
1708 HOCH2COOH Hydroxyacetic acid 1ACs
1709 HOCH2COOH Hydroxyacetic acid 1AC1
1710 CH2CHCONH2 Acrylamide 1ACs
1711 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1712 CH3OCH2CN Methoxyacetonitrile 1AC1
1713 CH5N3S Hydrazinecarbothioamide 1AC1
1714 H2NCH2COOH Glycine 1A'Cs
1715 CH3SO2NH2 methanesulfonamide 1A'Cs
1716 C4H6O cis-2-butenal 1ACs
1717 C4H6O Cyclobutanone 1A1C2v
1718 C4H6O Furan, 2,3-dihydro- 1AC1
1719 C4H6O Furan, 2,5-dihydro- 1A1Cs
1720 CH2CHOCHCH2 Vinyl ether 1A1C2v
1721 CH2CHOCHCH2 Vinyl ether 1AC1
1722 CHOCHCHCH3 2-Butenal 1A'Cs
1723 C4H6S Thiophene, 2,3-dihydro- 1AC1
1724 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1725 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1726 CH2CHSCHCH2 Divinyl sulfide   
1727 C2H6N2O Urea, methyl- 1AC1
1728 C3H6O2 1,3-Dioxolane 1AC2
1729 C3H6O2 1,3-Dioxolane 1AC1
1730 CH3CH2COOH Propanoic Acid 1A'Cs
1731 CH3COOCH3 methyl acetate 1A'Cs
1732 HCOOC2H5 Ethyl formate 1A'Cs
1733 C2H6O2S Dimethyl sulfone 1A1C2v
1734 CH3SSSCH3 dimethyl trisulfide 1AC2
1735 C3H7NO dimethylformamide 1A'Cs
1736 C3H7NO Propanamide 1A'C1
1737 C2H3OC2H5 Ethene, ethoxy- 1AC1
1738 C4H8O Cyclobutanol 1A'C1
1739 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1740 CH3COCH2CH3 2-Butanone 1A'Cs
1741 CH3COCH2CH3 2-Butanone 1AC1
1742 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1743 CHOCH2CH2CH3 Butanal 1A'Cs
1744 C4H8S Thiophene, tetrahydro- 1AC1
1745 C3H8O2 1,3-Propanediol 1AC1
1746 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1747 C3H8O2 Methane, dimethoxy- 1A1C2v
1748 C3H8O2 Propylene glycol 1AC1
1749 C3H8S2 1,3-Propanedithiol 1A1C1
1750 C4H10O 1-Butanol 1A'Cs
1751 C4H10O 1-Propanol, 2-methyl- 1AC1
1752 C4H10O 2-Butanol, (.+/-.)- 1AC1
1753 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1754 C4H10O Ethoxy ethane 1A1C2v
1755 C4H10O Methyl propyl ether 1AC1
1756 C4H10O Propane, 2-methoxy- 1A'Cs
1757 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1758 C2H5SC2H5 Diethyl sulfide 1A1C2v
1759 C4H9SH 1-Butanethiol   
1760 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1761 CH3C(SCH3)HCH3 Propane, 2-(methylthio)-   
1762 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1763 FNO3 Fluorine nitrate 1A'Cs
1764 ClONO2 Chlorine nitrate 1A'Cs
1765 BrONO2 Bromine nitrate 1A'Cs
1766 TiCl4 Titanium tetrachloride 1A1Td
1767 ClO4- perchlorate anion 1A1Td
1768 BF4- tetrafluoroboron anion 1A1Td
1769 ClFO3 Perchloryl fluoride 1A1Cs
1770 SO2F2 Sulfuryl fluoride 1A1C2v
1771 SO2Cl2 Sulfuryl chloride 1A1C2v
1772 F3NO Nitrogen trifluoride oxide 1A1C3v
1773 F3PO Phosphoryl fluoride 1A1C3v
1774 Cl3PO Phosphoryl chloride 1A1C3v
1775 CF4 Carbon tetrafluoride 1A1Td
1776 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1777 SiF4 Silicon tetrafluoride 1A1Td
1778 CF2Cl2 difluorodichloromethane 1A1C2v
1779 TiF4 Titanium tetrafluoride 1A1Td
1780 CFCl3 Trichloromonofluoromethane 1A1C3v
1781 CF3Br Bromotrifluoromethane 1A1C3v
1782 GeF4 Germanium tetrafluoride 1A1Td
1783 CCl4 Carbon tetrachloride 1A1Td
1784 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1785 SiCl4 Silane, tetrachloro- 1A1Td
1786 CBrCl2F bromodichlorofluoromethane   
1787 CBrCl3 Methane, bromotrichloro- 1A1C3v
1788 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1789 CBr2ClF dibromochlorofluoromethane   
1790 CBr2Cl2 dibromodichloromethane 1A1C2v
1791 CFBr3 fluorotribromomethane 1A1C3v
1792 CBr3Cl tribromochloromethane 1A1C3v
1793 CBr4 Carbon tetrabromide 1A1Td
1794 SiBr4 Silicon tetrabromide 1A1Td
1795 GeBr4 Germanium tetrabromide   
1796 ClOF3 Chlorine trifluoride oxide 1A'Cs
1797 SF4 Sulfur tetrafluoride 1A1C2v
1798 SeF4 Selenium tetrafluoride   
1799 SCl4 Sulfur tetrachloride   
1800 C2HF3 Trifluoroethylene 1A'Cs
1801 C2HF3+ Trifluoroethylene cation 2A"Cs
1802 CHClCCl2 Trichloroethylene 1A'Cs
1803 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1804 HClO4 perchloric acid 1ACs
1805 HSO3F Fluorosulfonic acid 1AC1
1806 CF3OH trifluoromethanol 1A'Cs
1807 CH2ClCCCl 1,3-dichloropropyne   
1808 CHCl2CCH 3,3-dichloropropyne   
1809 CHCl2CHO dichloroacetaldehyde 1AC1
1810 CHCl2CHO dichloroacetaldehyde   
1811 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1812 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1813 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1814 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1815 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1816 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1817 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1818 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1819 SiCl3CH3 methyltrichlorosilane 1A1C3v
1820 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1821 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1822 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1823 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1824 CH2FCH2CH2F 1,3-difluoropropane   
1825 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1826 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1827 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1828 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1829 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1830 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1831 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1832 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1833 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1834 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1835 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1836 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1837 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1838 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1839 C2H2N2O Furazan   
1840 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1841 NH3BF3 Amminetrifluoroboron 1A1C3v
1842 C6H2 hexatriyne 1ΣgD∞h
1843 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1844 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1845 C6H4 Benzyne 1A1C2v
1846 C6H5 phenyl 2A1C2v
1847 C6H5- phenyl anion 1A1C2v
1848 C6H6 Prismane   
1849 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1850 C6H6 2,4-Hexadiyne 1A1'D3h
1851 C6H6 2,4-Hexadiyne 1A1GD3d
1852 C6H6 Benzene 1A1gD6h
1853 C6H6 Benzvalene 1A1C2v
1854 C6H6 Dewar Benzene   
1855 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1856 C6H6 Trimethylenecycopropane 1A'D3h
1857 C6H7+ benzene, protonated 1A1C2v
1858 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1859 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1860 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1861 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1862 C6H8 1,4-Cyclohexadiene 1AgC2v
1863 C6H8 3-Methylenecyclopentene 1AC1
1864 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1865 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1866 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1867 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1868 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1869 C6H10 1,4-Hexadiene, (E)- 1AC1
1870 C6H10 1,4-Hexadiene, (Z)- 1AC1
1871 C6H10 1,5-Hexadiene 1AgC2
1872 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1873 C6H10 1-Hexyne 1A'Cs
1874 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1875 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1876 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1877 C6H10 2-Hexyne 1A'C1
1878 C6H10 3-Hexyne 1A1C2v
1879 C6H10 cyclohexene 1AC2
1880 C6H10 Cyclopentene, 1-methyl- 1AC1
1881 C6H10 Cyclopentene, 3-methyl- 1AC1
1882 C6H10 Cyclopentene, 4-methyl- 1AC1
1883 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1884 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
1885 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
1886 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1887 C6H12 (E)-2-Hexene 1AC1
1888 C6H12 (E)-3-methylpent-2-ene 1AC1
1889 C6H12 (E)-hex-3-ene 1AGCi
1890 C6H12 (Z)-3-methylpent-2-ene 1AC1
1891 C6H12 (Z)-hex-2-ene 1AC1
1892 C6H12 (Z)-hex-3-ene 1AC2
1893 C6H12 2,3-dimethylbut-1-ene 1A'C2
1894 C6H12 3-methylenepentane 1AC1
1895 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
1896 C6H12 cis-1,2-dimethylcyclobutane 1AC1
1897 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
1898 C6H12 Cyclohexane 1A1gChair
1899 C6H12 Cyclohexane 1Atwist boat
1900 C6H12 Cyclopentane, methyl- 1AC1
1901 C6H12 Ethylcyclobutane 1AC1
1902 C6H12 hex-1-ene 1A'Cs
1903 C6H14 Butane, 2,2-dimethyl- 1A'C1
1904 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1905 C6H14 Hexane 1AgC2h
1906 C6H14 Pentane, 2-methyl- 1AC1
1907 C6H14 Pentane, 3-methyl- 1A'Cs
1908 C4N2 2-Butynedinitrile 1ΣgD∞h
1909 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1910 C4H2N2 Fumaronitrile 1AgC2h
1911 C2H2N4 sym-tetrazine 1AgD2h
1912 C3H3N3 1,3,5-Triazine 1A1'D3h
1913 CH3N5 5-Aminotetrazole 1AC1
1914 C4H4N2 1,3-Diazine 1A1C2v
1915 C4H4N2 Pyrazine 1AgD2h
1916 C4H4N2 Pyridazine 1A1C2v
1917 C4H4N2 Succinonitrile 1AgC2h
1918 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1919 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1920 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1921 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1922 C5H5N Pyridine 1A1C2v
1923 B3N3H6 borazine 1A1'D3h
1924 C6H6 Fulvene 1A1C2v
1925 C5H6N+ Pyridinium 1A1C2v
1926 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1927 C5H7N (E)-2-Pentenenitrile 1A'Cs
1928 C5H7N (E)-3-Pentenenitrile 1AC1
1929 C5H7N (Z)-2-Pentenenitrile 1AC1
1930 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1931 C5H7N Cyclobutanecarbonitrile 1A'Cs
1932 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1933 C5H9N Butanenitrile, 2-methyl- 1AC1
1934 C5H9N Pentanenitrile 1A'Cs
1935 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1936 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1937 C5H11N Cyclopentanamine 1A'Cs
1938 C5H11N Piperidine 1A'NH equatorial
1939 C5H11N Piperidine 1A'NH axial
1940 C4H12N2 1,2-Butanediamine 1AC1
1941 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1942 Na2CO3 Sodium Carbonate 1A1C2v
1943 C2O4-- oxalate anion 1AgD2h
1944 C2O4-- oxalate anion 1A1D2d
1945 MgSO4 Magnesium Sulfate 1A1C2v
1946 N2O4 Dinitrogen tetroxide 1AgD2d
1947 C3H2O3 vinylene carbonate   
1948 C2H2O4 Oxalic Acid 1AgC2h
1949 C2H3NO3 Oxamic acid 1A'H out
1950 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1951 C2H4N2O2 Oxalamide 1AgC2h
1952 C2H4N2S2 Ethanedithioamide 1AGC2h
1953 C2H4CO3 Ethylene carbonate 1A1C2v
1954 C2H4CO3 Ethylene carbonate 1AC2
1955 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1956 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1957 C2H4O4 Formic acid dimer 1AGC2h
1958 C4H5NO 3-Methylisoxazole 1AC1
1959 C4H5NO Isoxazole, 5-methyl- 1AC1
1960 C4H5NS 4-Methylthiazole 1AC1
1961 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1962 C5H6O 2H-Pyran   
1963 C5H6O 2-methylfuran 1A'Cs
1964 C5H6O 3-Methylfuran 1A'Cs
1965 C5H6O Pentadienal   
1966 C5H6S Thiophene, 2-methyl- 1A'Cs
1967 C5H6S Thiophene, 3-methyl- 1A'Cs
1968 C4H6O2 γ–Butyrolactone 1AC1
1969 C4H6O2 2,3-Butanedione 1AgC2h
1970 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1971 C4H6O2 Crotonic Acid 1A'Cs
1972 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
1973 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
1974 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
1975 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
1976 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1977 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1978 C4H6OS Vinyl sulfoxide 1A'Cs
1979 CH6N4S Carbonothioic dihydrazide 1AC2
1980 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1981 C2H6N2O2 Dimethylnitroamine 1AC1
1982 C3H6O3 1,3,5-Trioxane 1A1C1
1983 C3H6S3 1,3,5-Trithiane 1A1C3v
1984 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1985 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1986 C4H7NO 2-Pyrrolidinone 1AC1
1987 C4H7NO Ethoxyacetonitrile 1A'Cs
1988 C4H7NO Methacrylamide 1AC1
1989 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1990 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1991 C3H7ONO Propyl nitrite 1AC1
1992 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1993 CH3CH(NH2)COOH Alanine 1AC1
1994 CH3NHCH2COOH Sarcosine 1AC1
1995 NH2CH2CH2COOH β–alanine 1AC1
1996 NH2COOC2H5 Urethane 1AC1
1997 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1998 C5H8O Cyclopentanone 1AC2
1999 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2000 C5H8O Methyl cyclopropyl ketone 1A'Cs
2001 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2002 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2003 NH2CONHC2H5 Urea, ethyl- 1AC1
2004 C4H8O2 1,3-Dioxane 1A'Cs
2005 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2006 C4H8O2 1,4-Dioxane 1AgC2h
2007 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2008 C4H8O2 Ethyl acetate 1A'Cs
2009 C4H8OS s-Ethyl thioacetate 1AC1
2010 C3H8O3 1,2,3-Propanetriol 1AC1
2011 C3H8O2S (Methylsulfonyl)ethane 1AC1
2012 C4H9NO Butanamide 1AC1
2013 C4H9NO Propanamide, 2-methyl- 1AC1
2014 C5H10O 2-Butanone, 3-methyl- 1AC1
2015 C5H10O 2-Butanone, 3-methyl-   
2016 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2017 C5H10O 2-methylbutyraldehyde 1AC1
2018 C5H10O 2-Pentanone 1A'Cs
2019 C5H10O 2-Pentanone 1AC1
2020 C5H10O 3-Pentanone 1A1C2v
2021 C5H10O Cyclopentanol 1AC1
2022 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2023 C5H10O Pentanal 1A'C1
2024 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2025 C5H10S 3-Ethylthio-1-propene 1A'C1
2026 C5H10S Cyclopentanethiol 1AC1
2027 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2028 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2029 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2030 C4H10O2 1,3-Butanediol 1AC1
2031 C4H10O2 1,4-Butanediol 1AgC2h
2032 C4H10O2 1,4-Butanediol   
2033 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2034 C4H10OS Diethyl sulfoxide 1AC1
2035 C4H10S2 1,4-Butanedithiol 1AgC2h
2036 C4H11NO Diethylhydroxylamine 1A'Cs
2037 C5H12O 1-Butanol, 2-methyl- 1AC1
2038 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2039 C5H12O 1-Pentanol 1A'Cs
2040 C5H12O 2-Butanol, 3-methyl- 1AC1
2041 C5H12O 2-Pentanol 1AC1
2042 C5H12O 3-Pentanol 1AC1
2043 C5H12O Butane, 1-methoxy- 1A'Cs
2044 C5H12O Propane, 1-ethoxy- 1A'Cs
2045 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2046 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2047 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2048 C5H12S 1-Pentanethiol 1A'C1
2049 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2050 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2051 C5H12S Butane, 1-(methylthio)- 1A'Cs
2052 C5H12S Ethyl propyl sulfide 1A'Cs
2053 C5H12S Propane, 2-(ethylthio)- 1A'C1
2054 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2055 C4F2 difluorobutadiyne   
2056 ClCOClCO Oxalyl chloride 1AGC2h
2057 CF3CN Acetonitrile, trifluoro- 1A1C3v
2058 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
2059 B2F4 Diboron tetrafluoride 1A1D2d
2060 B2Cl4 Diboron tetrachloride 1A1D2
2061 B2Cl4 Diboron tetrachloride 1AC1
2062 C2F4 Tetrafluoroethylene 1AgD2h
2063 C2F4+ Tetrafluoroethylene cation 2B3uD2h
2064 C2ClF3 Ethene, chlorotrifluoro-   
2065 CF2CCl2 difluorodichloroethylene 1A1C2v
2066 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2067 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2068 C2Cl4 Tetrachloroethylene 1AgD2h
2069 C2Br4 tetrabromoethene   
2070 CF3OF Trifluoromethylhypofluorite 1A'Cs
2071 SiF5- silicon pentafluoride anion   
2072 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2073 PF5 Phosphorus pentafluoride 1A1'D3h
2074 AsF5 Arsenic pentafluoride 1A1'D3h
2075 PCl5 Phosphorus pentachloride 1A1'C4v
2076 SF5 Sulfur pentafluoride 2A1C4v
2077 SF5+ pentafluoro sulfur cation 1A1'D3h
2078 BrF5 bromine pentafluoride 1A1C4v
2079 ClF5 chlorinepentafluoride 1A1C4v
2080 CF3CHO trifluoroacetaldehyde 1A'Cs
2081 CCl3CHO trichloroacetaldehyde 1A'Cs
2082 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2083 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2084 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2085 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2086 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2087 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2088 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2089 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2090 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2091 CF3COOH trifluoroacetic acid 1A'Cs
2092 C4H3ClO Furan, 2-chloro 1A'Cs
2093 C4H3ClO Furan,3-chloro 1A'Cs
2094 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2095 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2096 C3H5Cl3 Propane, 1,2,3-trichloro-   
2097 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2098 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2099 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2100 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2101 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2102 C5H11Cl Pentane, 1-chloro- 1A'Cs
2103 C4H8O2 Butanoic acid 1AC1
2104 C6H5CH2 benzyl radical 2B1Cs
2105 C7H7 cycloheptatrienyl radical 2A2C2v
2106 C7H7 cycloheptatrienyl radical 2A"Cs
2107 C7H7+ cycloheptatrienyl cation 1A1'D7h
2108 C6H5CH3 toluene 1A'Cs
2109 C7H8 Norbornadiene 1A1C2v
2110 C7H12 Norbornane 1A1C2v
2111 C7H14 cycloheptane 1AC2
2112 C7H16 2-methylhexane 1AC1
2113 C7H16 3-methylhexane 1AC1
2114 C7H16 heptane 1A1C2v
2115 CH(CN)3 tricyanomethane   
2116 HN=C=C(CN)2 Dicyanoketenimine   
2117 C6H7N 2-Methylpyridine 1A'Cs
2118 C6H5NH2 aniline 1A'Cs
2119 C6H13N 2-Methylpiperidine 1AC1
2120 C6H15N triethylamine 1AC3
2121 N2O5 Dinitrogen pentoxide 1A'Cs
2122 C4H2O3 Maleic Anhydride 1A1C2v
2123 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2124 C5H4O2 furfural 1A'OCCO cis
2125 C5H4O2 furfural 1A'OCCO trans
2126 C6H5O phenoxy radical 2B1C2v
2127 C5H5NO 2(1H)-Pyridinone 1A'Cs
2128 C5H5NO 2(3H)-Pyridinone 1ACs
2129 C5H5NO 2(5H)-Pyridinone 1A'Cs
2130 C5H5NO 2-Pyridinol 1A'Cs
2131 C5H5NO 3(2H)-Pyridinone 1A'Cs
2132 C5H5NO 3(4H)-Pyridinone 1A'C1
2133 C5H5NO 3(6H)-Pyridinone 1A'Cs
2134 C5H5NO 3-Pyridinol 1A'Cs
2135 C5H5NO 4(1H)-Pryidinone 1A'Cs
2136 C5H5NO 4(3H)-Pryidinone 1A'Cs
2137 C5H5NO 4-Pyridinol 1A'Cs
2138 C6H5OH phenol 1A'Cs
2139 C6H6O 2,4-Cyclohexadienone 1ACs
2140 C6H6O 2,5-Cyclohexadienone 1A1C2v
2141 HO2CCHNH2CH2OH Serine 1AC1
2142 C5H8O2 Acetylacetone 1AC2
2143 C7H10 Norbornene   
2144 C6H10O cyclohexanone 1A'Cs
2145 C6H12O Oxepane   
2146 C3H7OC3H7 di-n-propyl ether 1A1C2v
2147 C3H7OC3H7 di-n-propyl ether 1AC2
2148 F2CCCF2 tetrafluoroallene   
2149 CF3COO- trifluoro acetate anion 1A'Cs
2150 CF3COF trifluoroacetyl fluoride 1A'Cs
2151 CF3COCl trifluoroacetyl chloride 1A'Cs
2152 PF6 Hexafluorophosphate neutral 2B2C2v
2153 PF6- Hexafluorophosphate ion 1A1GOh
2154 SF6 Sulfur Hexafluoride 1A1GOh
2155 SeF6 Selenium hexafluoride 1A1GOh
2156 SF5Cl sulfur chloropentafluoride 1A1C4v
2157 CF3CHF2 pentafluoroethane 1A'Cs
2158 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2159 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2160 C6H5F Fluorobenzene 1A1C2v
2161 C6H5Cl chlorobenzene 1A1C2v
2162 C6H5Br bromobenzene 1A1C2v
2163 C8H6 Calicene 1A1C2v
2164 C6H5CCH phenylacetylene 1A1C2v
2165 C8H6 benzocyclobutadiene 1A1C2v
2166 C8H6 Pentalene 1AgC2h
2167 C6H5CHCH2 Styrene 1A'Cs
2168 C8H8 cubane 1A1GOh
2169 C8H8 cyclooctatetraene 1A1D2d
2170 C6H5CH2CH3 Ethylbenzene 1A'Cs
2171 CH3C6H4CH3 meta-xylene 1A'Cs
2172 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2173 C8H16 cyclooctane 1A1D4d
2174 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2175 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3
2176 C8H18 Octane 1AGC2h
2177 C6H5CN phenyl cyanide 1A1C2v
2178 C6H12N2 Triethylenediamine 1A1'D3h
2179 C6H12N2 Triethylenediamine 1A1D3
2180 S4N4 Tetrasulfur tetranitride   
2181 S8 Octasulfur 1A1D4d
2182 C6H4O2 parabenzoquinone 1AgD2h
2183 C6H4O2 parabenzoquinone   
2184 C4H4N2O2 Uracil 1A'Cs
2185 C6H5CHO benzaldehyde 1A'Cs
2186 C6H5OCH3 Anisole 1A'Cs
2187 C5H9NO2 Proline 1AC1
2188 C6H12O2 Hexanoic acid 1A1Cs
2189 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2190 C4F4 tetrafluorcyclobutadiene 1AGC2h
2191 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2192 CF3CF2Cl pentafluorochloroethane 1A'Cs
2193 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2194 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2195 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2196 C2F6 hexafluoroethane 1A1gD3d
2197 C2Cl6 hexachloroethane 1A1gD3d
2198 C6H4F2 orthodifluorobenzene 1A1C2v
2199 C6H4F2 1,4-difluorobenzene 1AgD2h
2200 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2201 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2202 C6H4Cl2 1,4-dichlorobenzene   
2203 C6H5NO nitrosobenzene 1A'Cs
2204 C9H8 Indene 1A'Cs
2205 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2206 C9H12 n-propyl benzene 1A'Cs
2207 C9H20 Nonane 1A1C2v
2208 C(CN)4 tetracyanomethane 1A1Td
2209 C5H4N4 purine 1ACs
2210 C8H7N Indole 1A'Cs
2211 C3H3N3O3 cyanuric acid 1A1'D3h
2212 C6H5NO2 Nitrobenzene 1A1C2v
2213 C6H5COOH benzoic acid 1A'Cs
2214 CH3COC6H5 acetophenone 1AC1
2215 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2216 C3F6 hexafluoropropene   
2217 C6H3F3 Benzene trifluoride 123 1A1C2v
2218 C8H18O 1-Octanol   
2219 C10H8 Azulene 1A1C2v
2220 C10H8 Azulene 1A'Cs
2221 C10H8 naphthalene 1AgD2h
2222 C10H10 bullvalene   
2223 C10H16 adamantane 1A1Td
2224 C6N4 Tetracyanoethylene 1AGD2h
2225 C10H22 Decane 1AGC2h
2226 C4F6 perfluorobutadiene 1AgC2h
2227 C4F6 perfluorobutadiene 1AC2
2228 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2229 C3F8 perfluoropropane 1A1C2v
2230 Fe(CO)5 Iron pentacarbonyl 1A1C4v
2231 Fe(CO)5 Iron pentacarbonyl 1A1'D3h
2232 Fe(C5H5)2 ferrocene 1A1'D5h
2233 B12H12-- Dodecahydrododecaborate(2-)   
2234 C12H8 biphenylene 1AgD2h
2235 C12H10 biphenyl 1AD2
2236 C12H10 Heptalene 1AC2
2237 C6H12O6 Inositol 1A1GD3d
2238 C6F6 hexafluorobenzene 1A1GD6h
2239 S2F10 disulphur decafluoride   
2240 C13H10 Fluorene   
2241 C14H10 Anthracene 1AgD2h
2242 C14H14 Bibenzyl 1AC2
2243 C12H10N2 azobenzene 1AGC2h
2244 C6H5COC6H5 benzophenone 1AC2
2245 C16H10 Pyrene 1AgD2h
2246 C19H16 Triphenylmethane 1AC3
2247 C24H12 Coronene 1A1GD6h
2248 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 H+ Hydrogen atom cation h+  
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 CH+ Methylidyne cation ch+  
12 SnH4 Stannane snh4  
13 Sb Antimony atom sb  
14 SbH Antimony monohydride sbh  
15 SbH3 Stibine sbh3  
16 Cr Chromium atom cr  
17 Te Tellurium atom te  
18 Te+ Tellurium atom cation te+  
19 TeH Telluryl radical teh  
20 H2Te Hydrogen Telluride h2te  
21 Mn Manganese atom mn  
22 I Iodine atom iodine  
23 I- Iodine atom anion iodine-  
24 I+ Iodine atom cation iodine+  
25 HI Hydrogen iodide hi  
26 HI+ Hydrogen iodide cation hi+  
27 H2I+ Iodonium h2i+  
28 Fe Iron atom fe  
29 Xe Xenon atom xe  
30 XeH+ Xenon, protonated xeh+  
31 Co Cobalt atom cobalt  
32 Ni Nickel atom ni  
33 CCH2 vinylidene vinylidene  
34 CuCH3 monomethyl copper cuch3  
35 GeH3CH3 methyl germane geh3ch3  
36 SbN Antimony nitride sbn  
37 TeO Tellurium monoxide teo  
38 Te2 Tellurium diatomic te2  
39 HNS Sulfur imide hns  
40 LiI Lithium Iodide lii  
41 NaI Sodium Iodide nai  
42 KI Potassium Iodide ki  
43 ZnF+ Zinc monofluoride cation znf+  
44 AlI Aluminum monoiodide ali  
45 SbF Antimony monofluoride sbf  
46 SbCl Antimony monochloride sbcl  
47 IO Iodine monoxide io  
48 IF Iodine monofluoride if  
49 ICl Iodine monochloride icl  
50 IBr Iodine monobromide ibr  
51 I2 Iodine diatomic i2  
52 I2+ Iodine diatomic cation i2+  
53 HOI Hypoiodous acid hoi  
54 FHF Hydrogen difluoride fhf  
55 CH3I methyl iodide ch3i  
56 SiH3I Silyl Iodide sih3i  
57 CuCN Copper cyanide cucn  
58 HCNN diazomethyl radical hcnn  
59 NH2BHNH2 diaminoborane nh2bhnh2  
60 NH2CH2NH3+ diaminoethane, protonated pdam  
61 SCN- thiocyanide anion scn-  
62 SCTe Carbon sulfide Telluride scte  
63 TeO2 Tellurium Dioxide teo2  
64 CS2H+ Carbon disulfide, protonated cs2h+  
65 HNNO nitrosoazane hnno  
66 NH3CHO+ Formamide, N-Protonated nh3cho+  
67 CH3OCH2 methoxymethyl radical ch3och2  
68 ICN Cyanogen iodide icn  
69 INO Nitrosyl iodide ino  
70 I3- triiodide i3-  
71 CH2FI fluoroiodomethane ch2fi  
72 CH2ClI chloroiodomethane ch2cli  
73 CH2BrI bromoiodomethane ch2bri  
74 CH2I2 Diiodomethane ch2i2  
75 C2H3I Vinyl iodide c2h3i  
76 CH3SiFH2 fluoromethylsilane ch3sifh2  
77 C2H5I Ethyl iodide c2h5i  
78 XeF2 Xenon difluoride xef2  
79 B(CH3)3 trimethylborane bme3  
80 C3H7N Azetidine azet  
81 Li2O2 dilithium dioxide li2o2  
82 TeO3 Tellurium trioxide teo3  
83 HSO3 Hydroxysulfonyl radical hso3  
84 C2H2CO cyclopropenone c2h2co  
85 HCCCHO 2-propynal hcccho  
86 H2CS3 thiocarbonic acid h2cs3  
87 CH3COHCH3+ acetone, protonated acetoneh+  
88 Na2F2 Sodium Fluoride Dimer na2f2  
89 AlBr3 Aluminum Bromide albr3  
90 ClO3 Chlorine trioxide clo3  
91 BrO3- Bromate anion bro3-  
92 SbF3 Antimony Trifluoride sbf3  
93 SbCl3 Antimony Trichloride sbcl3  
94 AsBr3 Arsenic tribromide asbr3  
95 NI3 Nitrogen triiodide ni3  
96 PI3 Phosphorus triiodide pi3  
97 IF3 iodone trifluoride if3  
98 CHF2I difluoroiodomethane chf2i  
99 CHFClI fluorochloroiodomethane chfcli  
100 CHCl2I dichloroiodomethane chcl2i  
101 CHI3 Iodoform chi3  
102 C2H2Br2 1,1-dibromoethene c2h2br2  
103 CH2FCHO Fluoroacetaldehyde ch2fcho  
104 CH2CFCH3 2-fluoropropene 2fpro  
105 C3H9O+ trimethyl oxonium cation c3h9o+  
106 CH3CCCH2CH3 2-Pentyne 2pentyne  
107 C2H3N3 1H-1,2,4-Triazole c288880  
108 C4H5N 2H-pyrrole pyrrole2  
109 C4H5N 3H-pyrrole pyrrole3  
110 CH2CHCH2CN Allylcyanide ch2chch2cn  
111 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
112 C4H8O Furan, tetrahydro- thf  
113 C4H10O+ 1-Butanol cation butanol1+  
114 CCl4+ Carbon tetrachloride cation ccl4+  
115 CF3I trifluoroiodomethane cf3i  
116 GeCl4 Germanium Tetrachloride gecl4  
117 CCl3I trichloroiodomethane ccl3i  
118 CFClBrI fluorochlorobromoiodomethane cfclbri  
119 CF2I2 difluorodiiodomethane cf2i2  
120 CCl2I2 dichlorodiiodomethane ccl2i2  
121 CBr3I tribromoiododmethane cbr3i  
122 CI4 tetraiodomethane ci4  
123 SiI4 silicon tetraiodide sii4  
124 CHClCCHCl 1,3-dichloroallene chclcchcl  
125 NH3BCl3 Amminetrichloroboron nh3bcl3  
126 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
127 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
128 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
129 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
130 C4H9F 1-fluorobutane butaf1  
131 CH3CHFCH2CH3 2-fluorobutane butaf2  
132 XeF4 Xenon tetrafluoride xef4  
133 C6H6 3,4-Dimethylenecyclobutene cb34m  
134 C6H6+ Benzene cation c6h6+  
135 C6H8 1,3-Cyclohexadiene cyhexadiene13  
136 C6H12 2,3-dimethyl-but-2-ene tmeet  
137 C5H5N E-2,4-pentadienenitrile bdcn  
138 Li2CO3 Lithium Carbonate li2co3  
139 C4H4O2 2(5H)-Furanone furanone  
140 C5H12S 2-Butanethiol, 2-methyl- c1679090  
141 C2FCl3 fluorotrichloroethene c2fcl3  
142 SbCl5 Antimony pentachloride sbcl5  
143 IF5 pentafluoroiodine if5  
144 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
145 C7H8 cycloheptatriene cht  
146 C7H8 Quadricyclane qucy  
147 C6H13N cyclohexanamine cham  
148 C6H5SH Benzenethiol phsh  
149 C4H8O2S Sulfolane sulfolane  
150 CH(C2H3)3 trivinyl methane tvm  
151 C6H12O hexanal c6h12o  
152 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
153 CCl3CHCl2 pentachloroethane ccl3chcl2  
154 CH3C6H4CH3 paraxylene pxylene  
155 C4O4-- squarate dianion c4o4--  
156 C6H12O2 Methyl pivalate c598981  
157 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
158 IF7 Iodine heptafluoride if7  
159 C6H4F2 metadifluorobenzene mdfb  
160 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
161 C12H8 Acenaphthylene acenaph  
162 C14H10 Phenanthrene phenanthrene  
163 C18H12 Tetracene tetracene