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List of which calculations are completed at B3LYP /Def2TZVPP

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 D- Deuterium atom anion 2SKh
3 D+ Deuterium atom cation  Kh
4 H Hydrogen atom 1SKh
5 H- Hydrogen atom anion 2SKh
6 H+ Hydrogen atom cation  Kh
7 D2 Deuterium diatomic 1ΣgD∞h
8 H2 Hydrogen diatomic 1ΣgD∞h
9 H2- hydrogen diatomic anion 2Σu+D∞h
10 H2+ Hydrogen cation 2Σg+D∞h
11 HD Deuterium hydride 1ΣgD∞h
12 H3+ hydrogen trimer cation 1A1'D3h
13 He Helium atom 1SKh
14 He Helium atom   
15 He- Helium atom anion 2SKh
16 He+ Helium atom cation 2SKh
17 HeH Helium hydride 2ΣC∞v
18 HeH+ Helium hydride cation 1ΣC∞v
19 He2+ helium diatomic cation 2ΣuD∞h
20 Li Lithium atom 2SKh
21 Li- Lithium atom anion 1SKh
22 Li+ Lithium atom cation 1SKh
23 Na Sodium atom 2SKh
24 Na- Sodium atom anion 1SKh
25 Na+ Sodium atom cation 1SKh
26 K Potassium atom 2SKh
27 K- Potassium atom anion 1SKh
28 K+ Potassium atom cation 1SKh
29 Cu Copper atom 2SKh
30 Cu- Copper atom anion 1SKh
31 Cu+ Copper atom cation 1SKh
32 LiH Lithium Hydride 1ΣC∞v
33 LiH- lithium hydride anion 2ΣC∞v
34 LiH+ lithium hydride cation 2ΣC∞v
35 NaH sodium hydride 1ΣC∞v
36 NaH- sodium hydride anion 2ΣC∞v
37 NaH+ sodium hydride cation 2ΣC∞v
38 KH Potassium hydride 1ΣC∞v
39 KH+ Potassium hydrogen cation 2ΣC∞v
40 CuH Copper monohydride 1ΣC∞v
41 Be Beryllium atom 1SKh
42 Be- Beryllium atom anion 2PKh
43 Be+ Beryllium atom cation 2SKh
44 Mg Magnesium atom 1SKh
45 Mg- Magnesium atom anion 2PKh
46 Mg+ Magnesium atom cation 2SKh
47 Ca Calcium atom 1SKh
48 Ca- Calcium atom anion 2DKh
49 Ca+ Calcium atom cation 2SKh
50 Zn Zinc atom 1SKh
51 Zn- Zinc atom anion 2PKh
52 Zn+ Zinc atom cation 2SKh
53 BeH beryllium monohydride 2ΣC∞v
54 BeH- berylium monohydride anion 1ΣC∞v
55 BeH+ beryllium monohydride cation 1ΣC∞v
56 MgH magnesium monohydride 2ΣC∞v
57 MgH- magnesium monohydride anion 1ΣC∞v
58 MgH+ magnesium monohydride cation 1ΣC∞v
59 CaH Calcium monohydride 2ΣC∞v
60 CaH+ Calcium monohydride cation 2ΣC∞v
61 TiH Titanium monohydride 4ΦC∞v
62 ZnH Zinc monohydride 2ΣC∞v
63 ZnH+ Zinc, protonated   
64 BeH2 beryllium dihydride 1ΣgD∞h
65 BeH2+ Beryllium dihydride cation 2ΣC∞v
66 BeH2+ Beryllium dihydride cation 2ΣuD∞h
67 BeH2+ Beryllium dihydride cation   
68 MgH2 magnesium dihydride 1ΣgD∞h
69 CaH2 Calcium Hydride 1ΣgD∞h
70 CaH2 Calcium Hydride 1A1C2v
71 ZnH2 Zinc hydride 1ΣgD∞h
72 ZnH2 Zinc hydride 1A1C2v
73 B Boron atom 2PKh
74 B Boron atom 4PKh
75 B- Boron atom anion 3PKh
76 B- Boron atom anion 1DKh
77 B+ Boron atom cation 1SKh
78 Al Aluminum atom 2PKh
79 Al- Aluminum atom anion 3PKh
80 Al- Aluminum atom anion 1DKh
81 Al+ Aluminum atom cation 1SKh
82 Sc Scandium atom 2DKh
83 Sc Scandium atom 4FKh
84 Sc+ Scandium cation 3DKh
85 Ga Gallium atom 2P 
86 Ga- Gallium atom anion 3POh
87 Ga+ Gallium atom cation 1S 
88 BH Boron monohydride 1ΣC∞v
89 BH- boron monohydride anion 2ΠC∞v
90 BH- boron monohydride anion 4ΣC∞v
91 BH+ boron monohydride cation 2ΣC∞v
92 AlH aluminum monohydride 1ΣC∞v
93 AlH- aluminum monohydride anion 2ΠC∞v
94 AlH+ aluminum monohydride cation 2ΣC∞v
95 ScH Scandium monohydride 1ΣC∞v
96 ScH+ Scandium monohydride cation 2ΣC∞v
97 GaH Gallium monohydride 1ΣC∞v
98 GaH+ Gallium monohydride cation 2ΣC∞v
99 BH2 boron dihydride 2A1C2v
100 BH2- boron dihydride anion 3B1C2v
101 BH2- boron dihydride anion 1A1C2v
102 BH2+ Boron dihydride cation 1ΣgD∞h
103 AlH2 aluminum dihydride 2A1C2v
104 AlH2- aluminum dihydride anion 1A1C2v
105 AlH2+ aluminum dihydride cation 1ΣgD∞h
106 BH3 boron trihydride 1A1'D3h
107 BH3- boron trihydride anion 2A2"D3h
108 BH3- boron trihydride anion 2A1C3v
109 BH3+ boron trihydride cation 2E'D3h
110 BH3+ boron trihydride cation 2B2C2v
111 BH3+ boron trihydride cation  C2v
112 AlH3 aluminum trihydride 1A1'D3h
113 AlH3- aluminum trihydride anion 2A2"D3h
114 AlH3- aluminum trihydride anion  C3v
115 AlH3+ aluminum trihydride cation 2ED3h
116 AlH3+ aluminum trihydride cation 2A1C2v
117 ScH3 Scandium trihydride 1A1'D3h
118 GaH3 Gallium trihydride 1A1'D3h
119 BH4 borohydride 2B2C2v
120 BH4 borohydride 2B2D2d
121 BH4- borohydride anion 1A1Td
122 AlH4- Aluminum tetrahydride anion 1A1Td
123 C Carbon atom 3P0Kh
124 C Carbon atom 3P1Kh
125 C- Carbon atom anion 4SKh
126 C- Carbon atom anion 2DKh
127 C+ Carbon atom cation 2PKh
128 Si Silicon atom 3PKh
129 Si Silicon atom 1SKh
130 Si- Silicon atom anion 4SKh
131 Si+ Silicon atom cation 2PKh
132 Ti Titanium atom 3FKh
133 Ti- Titanium atom anion 4FKh
134 Ti+ Titanium atom cation 2DKh
135 Ge Germanium atom 3PKh
136 Ge- Germanium anion 4SKh
137 Ge+ Germanium cation 2PKh
138 Sn Tin atom   
139 Sn+ Tin cation   
140 CH Methylidyne 2Π1/2C∞v
141 CH Methylidyne 4Σ-C∞v
142 CH- methylidyne anion 3ΣC∞v
143 CH+ Methylidyne cation 1ΣC∞v
144 SiH Silylidyne 2ΠC∞v
145 SiH- silicon monohydride anion 3ΣC∞v
146 SiH+ silicon monohydride cation 1ΣC∞v
147 GeH germylidene 2ΠC∞v
148 GeH+ Germaniun monohyrdide cation 1ΣC∞v
149 CH2 Methylene 3B1C2v
150 CH2 Methylene 3ΣGD∞h
151 CH2 Methylene 1A1C2v
152 CH2- methylene anion 2B1C2v
153 CH2+ methylene cation 2A1C2v
154 CH2+ methylene cation 2ΠD∞h
155 SiH2 silicon dihydride 1A1C2v
156 SiH2 silicon dihydride 3B1C2v
157 SiH2- silicon dihydride anion 2B1C2v
158 SiH2+ silicon dihydride cation 2A1C2v
159 GeH2 germylene 1A1C2v
160 GeH2- germylene anion 2B1C2v
161 CH3 Methyl radical 2A1D3h
162 CH3- methyl anion 1A1C3v
163 CH3+ methyl cation 1A1'D3h
164 SiH3 Silyl radical 2A1C3v
165 SiH3- Silyl anion 1A1C3v
166 SiH3+ Silyl cation 1A1'D3h
167 GeH3 Germyl radical 2A1C3v
168 GeH3+ germyl cation 1A1'D3h
169 CD4 methane-d4 1A1Td
170 CH2D2 methane-d2 1A1C2v
171 CH3D methane-d 1A1C3v
172 CH4 Methane 1A1Td
173 CH4- Methane anion 2A1Td
174 CH4+ Methane cation 2B1C2v
175 CH4+ Methane cation 2T2Td
176 CH4+ Methane cation 2B2D2d
177 CHD3 methane-d3 1A1C3v
178 SiH2D2 silane-d2   
179 SiH4 Silane 1A1Td
180 SiH4+ Silane cation 2B1C2v
181 GeH4 Germane 1A1Td
182 SnH4 Stannane   
183 SiH5+ Silane, protonated   
184 N Nitrogen atom 4SKh
185 N Nitrogen atom 2DKh
186 N- Nitrogen atom anion 3SKh
187 N+ Nitrogen atom cation 3PKh
188 P Phosphorus atom 4SKh
189 P- Phosphorus atom anion 3PKh
190 P+ Phosphorus atom cation 3PKh
191 V Vanadium atom 4FKh
192 V+ Vanadium atom cation 5DKh
193 As Arsenic atomic 4SKh
194 As- Arsenic anion 3PKh
195 As+ Arsenic cation 3PKh
196 Sb Antimony atom   
197 NH Imidogen 3Σ-C∞v
198 NH Imidogen 1Σ+C∞v
199 NH- Imidogen anion 2ΠC∞v
200 NH+ imidogen cation 2ΠC∞v
201 PH phosphorus monohydride 3Σ-C∞v
202 PH phosphorus monohydride 1ΔC∞v
203 PH phosphorus monohydride 1Σ+C∞v
204 PH- phosphorus monohydride anion 2ΠC∞v
205 PH+ phosphorus monohydride cation 2ΠC∞v
206 AsH Arsenic monohydride 3ΣC∞v
207 AsH Arsenic monohydride 1ΣC∞v
208 AsH+ Arsenic monohydride cation 2ΠC∞v
209 SbH Antimony monohydride   
210 ND2 Amidogen-d2 2B1C2v
211 NH2 Amino radical 2B1C2v
212 NH2- amino anion 1A1C2v
213 NH2+ Amino cation 3B1C2v
214 NH2+ Amino cation 1A1C2v
215 PH2 Phosphino radical 2B1C2v
216 PH2- Phosphino anion 1A1C2v
217 PH2+ Phosphino cation 1A1C2v
218 AsH2 Arsenic dihydride 2A1C2v
219 AsH2+ Arsenic dihydride cation 1A1C2v
220 ND3 Ammonia-d3 1A1C3v
221 NH3 Ammonia 1A1C3v
222 NH3- Ammonia anion 2A1C3v
223 NH3+ ammonia cation 2A2"D3h
224 PH3 Phosphine 1A1C3v
225 PH3+ Phosphine cation 2A1C3v
226 AsH3 Arsine 1A1C3v
227 AsH3+ Arsine cation 2A1C3v
228 SbH3 Stibine   
229 AsH4+ Arsonium   
230 NH4 Ammonium radical   
231 NH4+ ammonium cation 1A1Td
232 PH4 Phosphoranyl radical   
233 PH4+ phosphonium cation   
234 O Oxygen atom 3SKh
235 O- Oxygen atom anion 2PKh
236 O+ Oxygen atom cation 4SKh
237 S Sulfur atom 3PKh
238 S Sulfur atom   
239 S- Sulfur atom anion 2PKh
240 S+ Sulfur atom cation 4SKh
241 Se Selenium atom 3PKh
242 Se- Selenium atom anion 2PKh
243 Se+ Selenium atom cation 4SKh
244 Te Tellurium atom   
245 Te+ Tellurium atom cation   
246 DO Hydroxyl-d 2ΠC∞v
247 OH Hydroxyl radical 2ΠC∞v
248 OH- hydroxide anion 1ΣC∞v
249 OH+ hydoxyl cation 3ΣC∞v
250 OH+ hydoxyl cation 3ΠC∞v
251 OH+ hydoxyl cation 1ΣC∞v
252 DS Mercapto-d 2ΠC∞v
253 HS Mercapto radical 2ΠC∞v
254 HS- mercapto anion 1ΣC∞v
255 HS+ sulfur monohydride cation 3ΣC∞v
256 HS+ sulfur monohydride cation 1ΠC∞v
257 CrH Chromium hydride 6ΣC∞v
258 HSe Selenium monohydride 2ΠC∞v
259 HSe- selenium monohydride anion 1ΣC∞v
260 HSe+ selenium monohydride cation 3ΣC∞v
261 HSe+ selenium monohydride cation 1ΣC∞v
262 TeH Telluryl radical   
263 D2O Deuterium oxide 1A1C2v
264 H2O Water 1A1C2v
265 H2O- water anion 2A1C2v
266 H2O- water anion 2A'Cs
267 H2O+ water cation 2B1C2v
268 HDO Water-d1 1A1C2v
269 D2S Hydrogen sulfide-d2 1A1C2v
270 H2S Hydrogen sulfide 1A1C2v
271 H2S- Hydrogen sulfide anion 2B2C2v
272 H2S- Hydrogen sulfide anion 2A'Cs
273 H2S+ Hydrogen sulfide cation 2B1C2v
274 H2Se Hydrogen selenide 1A1C2v
275 H2Se+ Hydrogen selenide cation 2B1C2v
276 H2Te Hydrogen Telluride   
277 H3O+ hydronium cation 1A1C3v
278 H3S+ Sulfonium cation 1A1C3v
279 H3Se+ Hydrogen Selenide, protonated 1A1C3v
280 F Fluorine atom 2PKh
281 F- Fluorine atom anion 1SKh
282 F+ Fluorine atom cation 3SKh
283 Cl Chlorine atom 2PKh
284 Cl- Chlorine atom anion 1SKh
285 Cl- Chlorine atom anion  Kh
286 Cl+ Chlorine atom cation 3PKh
287 Cl+ Chlorine atom cation 1DKh
288 Br Bromine atom 2PKh
289 Br- Bromine atom anion 1SKh
290 Br+ Bromine atom cation 3PKh
291 I Iodine atom 2PKh
292 I- Iodine atom anion 1SKh
293 I+ Iodine atom cation 3PKh
294 DF Hydrofluoric acid-d 1ΣC∞v
295 HF Hydrogen fluoride 1ΣC∞v
296 HF- hydrogen fluoride anion 2ΣC∞v
297 HF+ hydrogen fluoride cation 2ΠC∞v
298 DCl Hydrochloric acid-d 1ΣC∞v
299 HCl Hydrogen chloride 1ΣC∞v
300 HCl- hydrogen chloride anion 2ΣC∞v
301 HCl+ hydrogen chloride cation 2ΠC∞v
302 HBr hydrogen bromide 1ΣC∞v
303 HBr- hydrogen bromide anion 2ΣC∞v
304 HBr+ hydrogen bromide cation 2ΠC∞v
305 HI Hydrogen iodide 1ΣC∞v
306 HI+ Hydrogen iodide cation   
307 H2F+ dihydrogen fluoride cation 1A1C2v
308 H2Cl+ dihydrogen monochloride cation 1A1C2v
309 H2Br+ protonated hydrogen bromide 2A1C2v
310 H2I+ Iodonium   
311 Ne Neon atom 1SKh
312 Ne Neon atom   
313 Ne- Neon atom anion 2SKh
314 Ne+ Neon atom cation 2PKh
315 Ar Argon atom 1SKh
316 Ar- Argon atom anion 2SKh
317 Ar+ Argon atom cation 2PKh
318 Fe Iron atom 5DKh
319 Kr Krypton atom 1SKh
320 Kr+ Krypton cation 2PKh
321 Xe Xenon atom 1SKh
322 HeLi+ Helium Lithium cation   
323 NeH neon hydrogen 2ΣC∞v
324 NeH+ neon hydrogen cation 1ΣC∞v
325 ArH+ Argon hydride cation 1ΣC∞v
326 KrH+ Protonated Krypton 1ΣC∞v
327 XeH+ Xenon, protonated 1ΣC∞v
328 H2Ar H2 Ar dimer 1ΣC∞v
329 Li2 Lithium diatomic 1ΣgD∞v
330 Li2 Lithium diatomic 3ΣuD∞v
331 Li2- lithium diatomic anion 2ΣuD∞h
332 Li2+ lithium diatomic cation 2ΣgD∞h
333 NaLi lithium sodium 1ΣC∞v
334 NaLi- lithium sodium anion 2ΣC∞v
335 NaLi+ lithium sodium cation 2ΣC∞v
336 LiK Lithium Potassium 1ΣC∞v
337 Na2 Sodium diatomic 1ΣgD∞h
338 Na2- sodium diatomic anion 2ΣuD∞h
339 Na2+ sodium diatomic cation 2ΣgD∞h
340 NaK Sodium Potassium 1ΣC∞v
341 K2 Potassium diatomic 1ΣgD∞h
342 Cu2 Copper diatomic 1ΣgD∞h
343 LiBe Lithium Beryllium 2ΣC∞v
344 LiMg Lithium magnesium 2ΣC∞v
345 NaBe Sodium Beryllium 2ΣC∞v
346 NaMg Sodium Magnesium 2ΣC∞v
347 Be2 Beryllium diatomic 1ΣgD∞h
348 Be2 Beryllium diatomic 3ΠgD∞h
349 Be2- Beryllium diatomic anion 2ΠuD∞h
350 Be2+ Beryllium diatomic cation 2ΣuD∞h
351 BeMg Beryllium Magnesium 1ΣC∞v
352 Mg2 Magnesium diatomic 1ΣgD∞h
353 Mg2- magnesium diatomic anion 2ΠUD∞h
354 Mg2+ magnesium diatomic cation 2ΣuD∞h
355 Ca2 Calcium diatomic 1ΣGD∞h
356 LiB Lithium boride 3ΠC∞v
357 LiAl Lithium Aluminum   
358 NaAl Sodium aluminum 1ΣC∞v
359 BeB Beryllium monoboride 2ΠC∞v
360 B2 Boron diatomic 3ΣgD∞h
361 B2 Boron diatomic 1ΣgD∞h
362 B2 Boron diatomic 5ΣuD∞h
363 B2- Boron diatomic anion 4ΣgD∞h
364 B2+ Boron diatomic cation 2ΠD∞h
365 BAl Boron Aluminum 3ΣC∞v
366 Al2 Aluminum diatomic 3ΣgD∞h
367 Al2 Aluminum diatomic 1ΣgD∞h
368 Al2 Aluminum diatomic 5ΣuD∞h
369 Al2- aluminum diatomic anion 4ΣgD∞h
370 Al2+ aluminum diatomic cation 2ΣgD∞h
371 BGa Boron Gallium 3ΣC∞v
372 AlGa Aluminum Gallium 3ΣC∞v
373 AlGa Aluminum Gallium 1ΣC∞v
374 Ga2 Gallium diatomic 3Piu 
375 HBBH Diborane(2) 3ΣGD∞h
376 LiBH4 Lithium borohydride 1A1C3v
377 B2H4 Diborane(4) D2d 1A1D2d
378 HBHHBH Diborane(4) C2V 1A1C2v
379 B2H6 Diborane 1AgD2h
380 B2H6+ Diborane cation   
381 Al2H6 dialane 1AGD2h
382 Ga2H6 digallane 1AGD2h
383 LiC Lithium Carbide 4ΣC∞v
384 BeC Beryllium Carbide 3Σ-C∞v
385 CaC Calcium monocarbide   
386 BC boron monocarbide 4Σ-C∞v
387 BC boron monocarbide 2ΠC∞v
388 BC- boron monocarbide anion 3ΠuC∞v
389 BC- boron monocarbide anion 1Σg+C∞v
390 BC+ boron monocarbide cation 3ΣC∞v
391 BC+ boron monocarbide cation 1ΣC∞v
392 AlC Aluminum carbide 4ΣC∞v
393 BSi Boron silicide 4ΣC∞v
394 BSi Boron silicide 2ΣC∞v
395 C2 Carbon diatomic 1Σg+D∞h
396 C2 Carbon diatomic 3ΠuD∞h
397 C2 Carbon diatomic 1Πu 
398 C2- carbon diatomic anion 2ΣgD∞h
399 C2+ carbon diatomic cation 4ΣgD∞h
400 C2+ carbon diatomic cation 2ΠD∞h
401 SiC silicon monocarbide 3ΣC∞v
402 SiC silicon monocarbide 1ΣC∞v
403 SiC- silicon monocarbide anion 2ΣgC∞v
404 SiC+ silicon monocarbide cation 2ΠC∞v
405 Si2 Silicon diatomic 3ΣgD∞h
406 Si2 Silicon diatomic 1ΣgD∞h
407 Si2- silcon diatomic anion 2ΣgD∞h
408 Si2+ silcon diatomic cation 2ΠD∞h
409 GeC Germanium monocarbide 1ΣC∞v
410 GeC Germanium monocarbide   
411 SiGe Silicon Germanium   
412 Ge2 Germanium diatomic 3ΣgD∞h
413 Ge2 Germanium diatomic 1ΣGD∞h
414 C2H Ethynyl radical 2ΣC∞v
415 C2H- Ethynyl anion 1ΣC∞v
416 C2H+ Ethynyl cation 3ΠC∞v
417 C2H+ Ethynyl cation 1A'Cs
418 C2H+ Ethynyl cation 1ΣC∞v
419 ZnCH2 Zinc methylene 3B1C2v
420 ZnCH2 Zinc methylene 1A1C2v
421 ZnCH2 Zinc methylene 1A'Cs
422 C2H2 Acetylene 1ΣgD∞h
423 C2H2+ acetylene cation 2ΠuD∞h
424 C2H2+ acetylene cation   
425 CCH2 vinylidene 1A1C2v
426 CCH2 vinylidene 3B2C2v
427 H2CC- vinylidene anion   
428 HCCH- acetylene anion   
429 HCCH- acetylene anion   
430 Si2H2 disilyne   
431 Si2H2 disilyne   
432 Si2H2 disilyne   
433 Si2H2 disilyne   
434 CH3Li methyl lithium 1A1C3v
435 CuCH3 monomethyl copper 1A1C3v
436 ZnCH3 Zinc monomethyl 2A1C3v
437 CH2BH methyleneborane 1A1C2v
438 C2H3 vinyl 2A'Cs
439 C2H3- vinyl anion 1A'Cs
440 C2H3+ vinyl cation 1A1C2V bridging H
441 C2H3+ vinyl cation 1A1C2V HCCH2
442 C2H4 Ethylene 1AgD2h
443 C2H4- Ethylene anion 2B2gD2h
444 C2H4- Ethylene anion 2AgC2h
445 C2H4+ Ethylene cation 2B3uD2h
446 C2H4+ Ethylene cation 2B3D2
447 CH3CH methylmethylene 3A"Cs
448 CH2SiH2 silaethylene 1A1C2v
449 Si2H4 Disilene   
450 Si2H4 Disilene   
451 Si2H4 Disilene   
452 CH3BH2 methylborane 1A'Cs
453 C2H5 Ethyl radical 2A'Cs
454 C2H5- Ethyl anion 1A'Cs
455 C2H5+ Ethyl cation 1A1C2v
456 C2H5+ Ethyl cation 1A'Cs
457 C2H6 Ethane 1A1gD3d
458 C2H6 Ethane 1A1'D3h
459 C2H6+ ethane cation 2BgC2h
460 C2H6+ ethane cation 2AgCi
461 C2H6+ ethane cation 2A1gD3d
462 CH3SiH3 methyl silane 1A1C3
463 Si2H6 disilane 1EuD3d
464 GeH3CH3 methyl germane 1A1C3v
465 C2H7+ Ethane, protonated 1AC2
466 C2H7+ Ethane, protonated 1A1gD3d
467 LiN Lithium Nitride 3ΣC∞v
468 LiN Lithium Nitride 1ΣC∞v
469 LiN+ Lithium Nitride cation 4ΣC∞v
470 LiN+ Lithium Nitride cation 2ΠC∞v
471 LiP Lithium monophosphide   
472 LiP Lithium monophosphide   
473 BeN Beryllium mononitride 4ΣC∞v
474 BeN Beryllium mononitride 2ΠC∞v
475 BeN- Beryllium mononitride anion 1ΣC∞v
476 BeN+ Beryllium mononitride cation 3ΣC∞v
477 BeN+ Beryllium mononitride cation 1ΣC∞v
478 MgN Magnesium Nitride   
479 MgN Magnesium Nitride   
480 BN- boron nitride anion 2ΣC∞v
481 AlN- aluminum mononitride anion 2ΣC∞v
482 AlN+ aluminum mononitride cation 2ΠC∞v
483 BP Boron monophosphide 3ΠC∞v
484 AlP Aluminum monophosphide 3ΣC∞v
485 AlP Aluminum monophosphide 3ΠC∞v
486 GaN Gallium mononitride 3ΠC∞v
487 GaN Gallium mononitride 1ΣC∞v
488 GaP Gallium monophosphide 3ΣC∞v
489 GaAs Gallium arsenide 3Π 
490 GaAs Gallium arsenide 1Σ 
491 BN boron nitride 3ΠC∞v
492 BN boron nitride 1ΣC∞v
493 BN+ boron nitride cation 2ΠC∞v
494 AlN Aluminum nitride 3ΠiC∞v
495 AlN Aluminum nitride 1ΣC∞v
496 CN Cyano radical 2ΣC∞v
497 CN- cyanide anion 1ΣC∞v
498 CN+ Cyano cation 1ΣC∞v
499 CP Carbon monophosphide 2ΣC∞v
500 CP- carbon monophosphide anion 1ΣC∞v
501 CP+ carbon monophosphide cation 3ΣC∞v
502 CP+ carbon monophosphide cation 1ΣC∞v
503 SiN Silicon nitride 2ΣC∞v
504 SiN- silicon mononitride anion 1ΣC∞v
505 SiN+ silicon mononitride cation 3ΠC∞v
506 SiP Silicon monophosphide 2ΠC∞v
507 SiP- Silicon monophosphide anion 1ΣC∞v
508 SiP+ Silicon monophosphide cation 3ΣC∞v
509 SiP+ Silicon monophosphide cation 1ΣC∞v
510 TiN Titanium mononitride 2ΣC∞v
511 N2 Nitrogen diatomic 1ΣgD∞h
512 N2 Nitrogen diatomic   
513 N2- nitrogen diatomic anion 2ΠgD∞h
514 N2+ diatomic nitrogen cation 2ΣgD∞h
515 PN Phosphorus mononitride 1ΣC∞v
516 PN- phosphorus nitride anion 2ΠC∞v
517 PN+ phosphorus nitride cation 2ΠC∞v
518 P2 Phosphorus diatomic 1ΣgD∞h
519 P2- phosphorus diatomic anion 2ΠgD∞h
520 P2+ phosphorus diatomic cation 2ΠUD∞h
521 AsN Arsenic mononitride 1ΣC∞v
522 AsP Arsenic monophosphide 1ΣC∞v
523 As2 Arsenic diatomic 1ΣgD∞h
524 HNB hydrogen nitrogen boron 2ΣC∞v
525 HNC hydrogen isocyanide 1ΣC∞v
526 HCN Hydrogen cyanide 1ΣC∞v
527 HCN- Hydrogen cyanide anion 2A'Cs
528 HCN+ hydrogen cyanide cation 2ΠC∞v
529 HNC+ hydrogen isocyanide cation   
530 HCP Phosphaethyne 1ΣC∞v
531 HCP+ Phosphaethyne cation   
532 NNH Dinitrogen monohydride 2A'Cs
533 NNH+ Dinitrogen monohydride cation 1ΣC∞v
534 HPO Hydrogen phosphorus oxide 1A'Cs
535 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
536 LiNH2 lithium amide   
537 HBNH Boranimine 1ΣC∞v
538 CNH2 Aminomethylidyne radical 2B2C2v
539 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
540 H2CN Dihydrogen cyanide radical 2B2C2v
541 H2CN+ hydrocyanonium cation 1A1C2v
542 HCNH methyleneazane 2A'CS cis
543 HCNH methyleneazane 2A'CS trans
544 HCNH+ N-protonated HCN 1ΣC∞v
545 H2NN Isodiazene   
546 N2H2 (E)-diazene 1AgC2h
547 N2H2 (Z)-Diazene 1A1C2v
548 N2H2+ trans-diazene cation 2AGC2h
549 CH2NH Methanimine 1A'Cs
550 CH2NH+ Methanimine cation   
551 CHNH2 aminomethylene   
552 CHNH2+ Aminocarbene cation   
553 CH2PH Phosphaethene 1A'Cs
554 BH2NH2 Boranamine   
555 CH2NH2+ methyleneamine cation 1A1C2v
556 N2H4 Hydrazine 1AC2
557 N2H4+ hydrazine cation 2AGC2h
558 P2H4 Diphosphine 1AC2
559 CH3NH2 methyl amine 1A'Cs
560 CH3NH2+ methyl amine cation 2A'Cs
561 CH3PH2 Methyl phosphine 1A'Cs
562 SiH3NH2 Silane, amino   
563 N2H5+ protonated hydrazine 1A'Cs
564 BH3PH3 borane phosphine   
565 BH3NH3 borane ammonia 1A1C3v
566 CH3NH3 methyl ammonium radical 2A1C3v
567 CH3NH3+ protonated methylamine 1A1C3v
568 CH3PH3+ methyl phosphine, protonated 1A1C3v
569 NH3NH3 Ammonia Dimer 1AgC2h
570 NH3NH3 Ammonia Dimer 1A'Cs
571 N2H7+ ammonia ammonium dimer   
572 LiO lithium oxide 2ΣC∞v
573 LiO- lithium oxide anion 1ΣC∞v
574 LiO- lithium oxide anion 3ΣC∞v
575 LiO+ lithium oxide cation 3ΣC∞v
576 LiO+ lithium oxide cation 1ΣC∞v
577 LiS Lithium monosulfide 2ΠC∞v
578 LiS+ Lithium sulfide cation 3ΣC∞v
579 NaO sodium monoxide 2ΣC∞v
580 NaO- sodium oxide anion 1ΣC∞v
581 NaO+ sodium oxide cation 3ΣC∞v
582 KO Potassium monoxide 2ΣC∞v
583 KO+ Potassium monoxide cation 3ΣC∞v
584 NaS Sodium sulfide 2ΠC∞v
585 CuO Copper Monoxide 2ΠC∞v
586 LiSe Lithium monoselenide   
587 BeO beryllium oxide 1ΣC∞v
588 BeO- Beryllium monoxide anion 2ΣC∞v
589 BeO+ Beryllium monoxide cation 2ΠC∞v
590 BeS beryllium sulfide 1ΣC∞v
591 MgO magnesium oxide 1Σ+C∞v
592 MgO- magnesium oxide anion 2ΣC∞v
593 MgO+ magnesium oxide cation 2ΠC∞v
594 CaO Calcium monoxide 1ΣC∞v
595 MgS magnesium sulfide 1ΣC∞v
596 MgS- magnesium sulfide anion 2ΣC∞v
597 MgS+ magnesium sulfide cation 2ΠC∞v
598 CaS Calcium sulfide 1ΣC∞v
599 ZnO zinc monoxide 1ΣC∞v
600 ZnS Zinc sulfide 1Σ+C∞v
601 ZnS Zinc sulfide 3ΠC∞v
602 BeS- Beryllium monosulfide anion 2ΣC∞v
603 BeS+ Beryllium monosulfide cation 2ΠC∞v
604 BO boron monoxide 2ΣC∞v
605 BO- boron monoxide anion 1ΣC∞v
606 AlO Aluminum monoxide 2ΣC∞v
607 AlO- Aluminum monoxide anion 1ΣC∞v
608 AlO+ aluminum monoxide cation 1ΣC∞v
609 BS boron sulfide 2ΣC∞v
610 BS- boron monosulfide anion 1ΣC∞v
611 BS+ boron monosulfide cation 1ΣC∞v
612 AlS Aluminum sulfide 2ΣC∞v
613 AlS- aluminum monosulfide anion 1ΣC∞v
614 AlS+ aluminum monosulfide cation 1ΣC∞v
615 ScO Scandium monoxide 2ΣC∞v
616 GaO Gallium monoxide 2ΣC∞v
617 GaS Gallium monosulfide   
618 BO+ boron monoxide cation 1ΣC∞v
619 CO Carbon monoxide 1ΣC∞v
620 CO Carbon monoxide 3ΠC∞v
621 CO- carbon monoxide anion 2ΠC∞v
622 CO+ carbon monoxide cation 2ΣC∞v
623 CS carbon monosulfide 1ΣC∞v
624 CS- carbon monosulfide anion 2ΠC∞v
625 CS+ carbon monosulfide cation 2ΣC∞v
626 SiO Silicon monoxide 1ΣC∞v
627 SiO- silicon monoxide anion 2ΠC∞v
628 SiO+ silicon monoxide cation 2ΣC∞v
629 SiS silicon monosulfide 1ΣC∞v
630 SiS- silicon monosulfide anion 2ΠC∞v
631 SiS+ silicon monosulfide cation 2ΣC∞v
632 TiO Titanium monoxide 3ΔC∞v
633 CSe Carbon monoselenide 1ΣC∞v
634 CSe- Carbon monoselenide anion 2ΠC∞v
635 CSe+ Carbon monoselenide cation 2ΣC∞v
636 GeO Germanium monoxide 1ΣC∞v
637 GeO+ Germanium monoxide cation 2ΣC∞v
638 GeS Germanium monosulfide 1ΣC∞v
639 SiSe Silicon Monoselenide   
640 SiSe+ Silicon Monoselenide cation   
641 GeSe Germanium monoselenide   
642 NO Nitric oxide 2ΠC∞v
643 NO- nitric oxide anion 3ΣC∞v
644 NO- nitric oxide anion 1ΔC∞v
645 NO+ nitric oxide cation 1ΣC∞v
646 NS Mononitrogen monosulfide 2ΠC∞v
647 NS- nitrogen sulfide anion 3ΣC∞v
648 NS- nitrogen sulfide anion 1ΣC∞v
649 NS+ nitrogen sulfide cation 1ΣC∞v
650 PO Phosphorus monoxide 2ΠC∞v
651 PO- phosphorus monoxide anion 3ΣC∞v
652 PO+ phosphorus monoxide cation 1ΣC∞v
653 PS phosphorus sulfide 2ΣC∞v
654 PS- phosphorus monosulfide anion 3ΣC∞v
655 PS- phosphorus monosulfide anion 1ΣC∞v
656 PS+ phosphorus monosulfide cation 1ΣC∞v
657 VO Vanadium monoxide 4Σ- 
658 AsO Arsenic monoxide 2ΠC∞v
659 NSe Nitrogen monoselenide 2ΠC∞v
660 AsS Arsenic monosulfide 2ΠC∞v
661 PSe Phosphorus monoselenide 2ΠC∞v
662 AsSe Arsenic monoselenide 2ΠC∞v
663 O2 Oxygen diatomic 3ΣgD∞h
664 O2 Oxygen diatomic 1ΔgD∞h
665 O2 Oxygen diatomic 1Σu-D∞h
666 O2- oxygen diatomic anion 2ΠD∞h
667 O2-- dioxygen dianion   
668 O2+ diatomic oxygen cation 2ΠgD∞h
669 SO Sulfur monoxide 3ΣC∞v
670 SO Sulfur monoxide 1ΣC∞v
671 SO- sulfur monoxide anion 2ΠC∞v
672 SO+ sulfur monoxide cation 2ΠC∞v
673 S2 Sulfur diatomic 3ΣgD∞h
674 S2 Sulfur diatomic 1ΣD∞h
675 S2- sulfur diatomic anion 2ΠD∞h
676 S2+ sulfur diatomic cation 2ΠD∞h
677 SeO Selenium monoxide 3ΣC∞v
678 SeO Selenium monoxide 1?C∞v
679 SeO- selenium monoxide anion 2ΠC∞v
680 SeO+ selenium monoxide cation 2ΠC∞v
681 SeS Selenium monosulfide 3ΣC∞v
682 SeS- selenium monosulfide anion 2ΠC∞v
683 SeS+ selenium monosulfide cation 2ΠC∞v
684 TeO Tellurium monoxide   
685 Se2 Selenium diatomic 3ΣgD∞h
686 Se2 Selenium diatomic 1Σg+D∞h
687 Se2- selenium diatomic anion 2ΠD∞h
688 Se2+ selenium diatomic cation 2ΠgD∞h
689 Te2 Tellurium diatomic   
690 LiOH lithium hydroxide 1ΣC∞v
691 NaOH sodium hydroxide 1ΣC∞v
692 KOH Potassium hydroxide 1ΣC∞v
693 BeOH beryllium monohydroxide 2A'Cs
694 BeOH beryllium monohydroxide 2ΣC∞v
695 MgOH magnesium hydroxide 2A'Cs
696 CaOH Calcium monohydroxide 2Σ+C∞v
697 HBO Boron hydride oxide 1ΣC∞v
698 HBS hydrogen boron sulfide 1ΣC∞v
699 COH Hydroxymethylidyne   
700 COH+ Carbon Monoxide, protonated 1ΣC∞v
701 HCO Formyl radical 2A'Cs
702 HCO- formyl anion 1A'Cs
703 HCO+ Formyl cation 1ΣC∞v
704 HCS Thioformyl radical 2A'Cs
705 HCS Thioformyl radical 2ΠC∞v
706 HCS- Thioformyl anion 1A'Cs
707 HCS- Thioformyl anion 3A"Cs
708 HCS+ Thioformyl cation 1ΣC∞v
709 HNO Nitrosyl hydride 1A'Cs
710 HNO- Nitrosyl hydride anion 2A"Cs
711 HNO+ Nitrosyl hydride cation 2A'Cs
712 NOH Hydroxyimidogen 3A"Cs
713 NOH+ O-protonated nitric oxide 2A'Cs
714 HNS Sulfur imide 1A'Cs
715 HNS- Sulfur imide anion 2ACs
716 HO2 Hydroperoxy radical 2A"Cs
717 HO2 Hydroperoxy radical 2ΠC∞v
718 HO2- Hydroperoxy anion 1A'Cs
719 HO2+ Hydroperoxy cation 3A"Cs
720 HO2+ Hydroperoxy cation 3ΣC∞v
721 HO2+ Hydroperoxy cation 1A'Cs
722 HSO+ Sulfur Monoxide, S-protonated   
723 SOH Sulfur Hydroxide   
724 SOH+ Sulfur Monoxide, protonated   
725 HS2 Thiosulfeno radical 2A"Cs
726 H2CO Formaldehyde 1A1C2v
727 H2CO- formaldehyde anion 2A'Cs
728 H2CO- formaldehyde anion   
729 H2CO+ formaldehyde cation 2B2C2v
730 HOCH hydroxycarbene 1A'CS trans
731 HOCH hydroxycarbene 1A'CS cis
732 H2CS Thioformaldehyde 1A1C2v
733 H2CS- thioformaldehyde anion   
734 H2CS- thioformaldehyde anion   
735 H2CS+ thioformaldehyde cation 2B2C2v
736 H2CSe Selenoformaldehyde   
737 H2NO nitroxide 2B1C2v
738 H2NO nitroxide 2A'Cs
739 H2O2 Hydrogen peroxide 1AC2
740 H2O2 Hydrogen peroxide 1AgC2h
741 H2O2+ Hydrogen peroxide cation 2BgC2h
742 H2O2+ Hydrogen peroxide cation 2A1C2v
743 H2OO water oxide   
744 HOSH hydrogen thioperoxide   
745 H2S2 Disulfane 1AC2
746 H2S2+ hydrogen disulfide cation 2BgC2h
747 H2Se2 hydrogen diselenide   
748 CH2OH Hydroxymethyl radical 2AC1
749 CH2OH+ hydroxymethyl cation 1A'Cs
750 CH3O Methoxy radical 2A'C1
751 CH3O- methoxy anion 1A1C3v
752 CH3O+ Methoxy cation 3A1C3v
753 CH3S thiomethoxy 2A'C3v
754 H2CSH+ Thioformaldehyde, protonated 1A'Cs
755 NH2OH hydroxylamine 1A'Cs
756 NH2OH+ Hydroxylamine cation   
757 NH3O Ammonia Oxide 1A1C3v
758 H2POH Phosphinous acid 1A1'CS trans
759 H2POH Phosphinous acid 1A1'CS cis
760 H3PO Phosphine oxide 1A1C3v
761 NH2SH Thiohydroxylamine   
762 NH2SH Thiohydroxylamine   
763 NH3S sulfidoazane   
764 H3O2+ hydrogen peroxide, protonated 1A'Cs
765 CH3OH Methyl alcohol 1A'Cs
766 CH3OH- Methyl alcohol anion 2A'Cs
767 CH3OH- Methyl alcohol anion 2A'CS eclipsed
768 CH3OH+ Methyl alcohol cation 2A"Cs
769 CH3OH+ Methyl alcohol cation 2AC1
770 CH3SH Methanethiol 1A'Cs
771 CH3SH+ Methanethiol cation 2A"Cs
772 SiH3OH silanol   
773 CH3SeH Methane selenol 1A'Cs
774 NH2OH2+ protonated hydroxylamine   
775 NH3OH+ N-protonated hydroxylamine   
776 H2OH2O water dimer 1A'Cs
777 CH3OH2+ Methanol, protonated 1A'Cs
778 CH3SH2+ protonated methylsulfide 1A'Cs
779 H2ONH3 Water Ammonia Dimer 1A'C1
780 H5O2+ Dihydroxonium ion 1AC2
781 LiF lithium fluoride 1ΣC∞v
782 LiCl lithium chloride 1ΣC∞v
783 LiCl- lithium chloride anion 2ΣC∞v
784 LiCl+ lithium chloride cation 2ΠC∞v
785 NaF sodium fluoride 1ΣC∞v
786 NaF- sodium fluoride anion 2ΣC∞v
787 NaF+ sodium fluoride cation 2ΣC∞v
788 KF Potassium Fluoride 1ΣC∞v
789 NaCl Sodium Chloride 1ΣC∞v
790 NaCl- sodium chloride anion 2ΣC∞v
791 NaCl+ sodium chloride cation 2ΠC∞v
792 KCl Potassium Chloride 1ΣC∞v
793 CuF Copper monofluoride 1ΣC∞v
794 LiBr Lithium Bromide 1ΣC∞v
795 LiBr- lithium bromide anion 2ΣC∞v
796 LiBr+ lithium bromide cation 2ΠC∞v
797 CuCl Copper monochloride 1ΣC∞v
798 NaBr Sodium Bromide 1ΣC∞v
799 NaBr- sodium bromide anion 2ΣC∞v
800 NaBr+ sodium bromide cation 2ΠC∞v
801 KBr Potassium Bromide 1ΣC∞v
802 LiI Lithium Iodide   
803 NaI Sodium Iodide   
804 LiF- lithium fluoride anion 2ΣC∞v
805 LiF+ lithium fluoride cation 2ΠC∞v
806 BeF Beryllium monofluoride 2ΣC∞v
807 BeF- Beryllium monofluoride anion 1ΣC∞v
808 BeF+ Beryllium monofluoride cation 1ΣC∞v
809 BeCl beryllium monochloride 2ΣC∞v
810 MgF Magnesium monofluoride 2ΣC∞v
811 MgF- magnesium fluoride anion 1ΣC∞v
812 MgF+ magnesium fluoride cation 1ΣC∞v
813 CaF Calcium monofluoride 2ΣC∞v
814 MgCl magnesium monochloride 2ΣC∞v
815 MgCl- magnesium monochloride anion 1ΣC∞v
816 MgCl+ magnesium monochloride cation 1ΣC∞v
817 CaCl calcium monochloride 2ΣC∞v
818 TiCl Titanium Monochloride 4ΣC∞v
819 ZnF Zinc monofluoride 2ΣC∞v
820 ZnF- Zinc monofluoride anion 1ΣC∞v
821 ZnCl Zinc monochloride 2ΣC∞v
822 CaBr Calcium monobromide   
823 BeCl- beryllium monochloride anion 1ΣC∞v
824 BeCl+ beryllium monochloride cation 1ΣC∞v
825 BF Boron monofluoride 1ΣC∞v
826 BF- Boron monofluoride anion 2ΠC∞v
827 BF+ Boron monofluoride cation 2ΣC∞v
828 AlF Aluminum monofluoride 1Σ+C∞v
829 AlF- Aluminum monofluoride anion 2ΠC∞v
830 AlF+ Aluminum monofluoride cation 2ΣC∞v
831 BCl boron monochloride 1ΣC∞v
832 BCl- boron monochloride anion 2ΠC∞v
833 BCl+ boron monochloride cation 2ΣC∞v
834 AlCl Aluminum monochloride 1ΣC∞v
835 AlCl- aluminum monochloride anion 2ΠC∞v
836 AlCl+ aluminum monochloride cation 2ΣC∞v
837 ScF Scandium monofluoride 1ΣC∞v
838 ScF Scandium monofluoride 3ΔC∞v
839 BBr Boron monobromide 1ΣC∞v
840 GaF Gallium monofluoride 1ΣC∞v
841 GaF+ Gallium monofluoride cation 2ΣC∞v
842 AlBr Aluminum monobromide   
843 GaCl Gallium monochloride 1ΣGC∞v
844 GaCl+ Gallium monochloride cation 2ΣC∞v
845 AlI Aluminum monoiodide   
846 GaBr Gallium monobromide   
847 CF Fluoromethylidyne 2ΠC∞v
848 CF- carbon monofluoride anion 3ΣC∞v
849 CF- carbon monofluoride anion 1ΣC∞v
850 CF+ carbon monofluoride cation 1ΣC∞v
851 CCl carbon monochloride 2ΠC∞v
852 CCl- carbon monochloride anion 3ΣC∞v
853 CCl+ carbon monochloride cation 1ΣC∞v
854 SiF silicon monofluoride 2ΠC∞v
855 SiF- silicon monofluoride anion 3ΣC∞v
856 SiF- silicon monofluoride anion 1ΣC∞v
857 SiF+ silicon monofluoride cation 1ΣC∞v
858 SiCl Clorosilylidyne 2ΠC∞v
859 SiCl- silicon monochloride anion 3ΣC∞v
860 SiCl+ silicon monochloride cation 1ΣC∞v
861 CBr Carbon monobromide 2ΠC∞v
862 GeF Germanium monofluoride 2ΠC∞v
863 GeF+ Germanium monofluoride cation 1ΣC∞v
864 GeCl Germanium monochloride 2ΠC∞v
865 GeCl+ Germanium monochloride cation   
866 SiBr Silicon monobromide 2ΠC∞v
867 SiBr+ Silicon monobromide cation   
868 NF nitrogen fluoride 3ΣC∞v
869 NF nitrogen fluoride 1ΣC∞v
870 NF- nitrogen monofluorine anion 2ΠC∞v
871 NF+ nitrogen monofluoirde cation 2ΠC∞v
872 NCl nitrogen monochloride 3ΣC∞v
873 NCl nitrogen monochloride 1ΣC∞v
874 NCl- nitrogen monochloride anion 2ΠC∞v
875 NCl+ nitrogen monochloride cation 2ΠC∞v
876 PF phosphorus monofluoride 3ΣC∞v
877 PF phosphorus monofluoride 1ΔC∞v
878 PF phosphorus monofluoride 1ΣC∞v
879 PF- phosphorus monofluoride anion 2ΠC∞v
880 PF+ phosphorus monofluoride cation 2ΠC∞v
881 PCl phosphorus chloride 3ΣC∞v
882 PCl phosphorus chloride 1ΣC∞v
883 PCl- phosphorus monochloride anion 2ΠC∞v
884 PCl+ phosphorus monochloride cation 2ΠC∞v
885 AsF Arsenic monofluoride 3ΣC∞v
886 AsF Arsenic monofluoride 1ΔC∞v
887 AsF Arsenic monofluoride 1ΣC∞v
888 NBr nitrogen monobromide 3Σ-C∞v
889 AsCl Arsenic monochloride 3ΣC∞v
890 PBr Phosphorus monobromide   
891 FO Oxygen monofluoride 2ΠC∞v
892 FO- flourine oxide anion 1ΣC∞v
893 FO+ fluorine monoxide cation 3ΣC∞v
894 ClO Monochlorine monoxide 2ΠC∞v
895 ClO- chlorine monoxide anion 1ΣC∞v
896 ClO+ chlorine monoxide cation 3ΣC∞v
897 ClO+ chlorine monoxide cation 1ΣC∞v
898 SF Monosulfur monofluoride 2ΠC∞v
899 SF- sulfur monofluoride anion 1ΣC∞v
900 SF+ sulfur monofluoride cation 3ΣC∞v
901 SF+ sulfur monofluoride cation 1ΣC∞v
902 SCl sulfur monochloride 2ΠC∞v
903 SCl- sulfur monochloride anion 1ΣC∞v
904 SCl+ sulfur monochloride cation 3ΣgC∞v
905 SCl+ sulfur monochloride cation 1ΣC∞v
906 BrO Bromine monoxide 2ΠC∞v
907 BrO- Bromine monoxide anion 1ΣC∞v
908 BrO+ Bromine monoxide cation   
909 SeF Selenium monofluoride 2ΠC∞v
910 SBr Sulfur monobromide radical   
911 SBr+ Sulfur monobromide cation   
912 SeCl Selenium monochloride 2ΠC∞v
913 IO Iodine monoxide   
914 SeBr Selenium monobromide   
915 BrCl Bromine monochloride 1ΣC∞v
916 F2 Fluorine diatomic 1ΣgD∞h
917 F2- flourine diatomic anion 2ΣuD∞h
918 F2+ flourine diatomic cation 2ΠgD∞h
919 ClF Chlorine monofluoride 1Σ+C∞v
920 ClF- clorine monofluoride anion 2ΣC∞v
921 ClF+ clorine monofluoride cation 2ΠC∞v
922 Cl2 Chlorine diatomic 1ΣgD∞h
923 Cl2- chlorine diatomic anion 2ΣuD∞h
924 Cl2+ chlorine diatomic cation 2ΠgD∞h
925 BrF Bromine monofluoride 1ΣC∞v
926 BrF- bromine fluoride anion 2ΣC∞v
927 BrF+ bromine fluoride cation 2ΠC∞v
928 BrCl- bromine chloride anion 2ΣC∞v
929 BrCl+ bromine chloride cation 2ΠC∞v
930 IF Iodine monofluoride 1ΣC∞v
931 Br2 Bromine diatomic 1ΣgD∞h
932 Br2- bromine diatomic anion 2ΣuD∞h
933 Br2+ bromine diatomic cation 2ΠgD∞h
934 ICl Iodine monochloride 1ΣC∞v
935 IBr Iodine monobromide 1ΣC∞v
936 I2 Iodine diatomic 1ΣgD∞h
937 I2+ Iodine diatomic cation 2ΠgD∞v
938 HCF Fluoromethylene 1A'Cs
939 HCF Fluoromethylene 3A"Cs
940 HCCl Chloromethylene 1A'Cs
941 HCCl Chloromethylene 3A"Cs
942 HCCl Chloromethylene 3ΣC∞v
943 HSiF fluorosilylene   
944 HSiCl Chlorosilylene   
945 HSiBr monobromosilylene   
946 CHBr bromomethylene 1A'Cs
947 CHBr bromomethylene 3A"Cs
948 HOF Hypofluorous acid 1A'Cs
949 DOCl Hypochlorous acid-d 1A'Cs
950 HOCl hypochlorous acid 1A'Cs
951 HOCl+ hypochlorous acid cation   
952 HOBr Hypobromous acid 1A'Cs
953 HOBr+ Hypobromous acid cation 2A"Cs
954 HOI Hypoiodous acid   
955 F2H+ Fluorine, protonated 1A'Cs
956 FHF Hydrogen difluoride 2ΠD∞h
957 FHF- Hydrogen difluoride anion 1ΣgD∞h
958 ClFH+ Chlorine fluoride, F-protonated   
959 FClH+ Chlorine fluoride, Cl-protonated   
960 Cl2H+ Chlorine, protonated 1A'Cs
961 CH2Br bromomethyl radical 2A'Cs
962 CH2Br bromomethyl radical   
963 CH2F fluoromethyl radical 2ACs
964 CH2F+ fluoromethyl cation   
965 CH2Cl+ chloromethyl cation   
966 CH2Cl chloromethyl radical 2A'Cs
967 CH2Cl chloromethyl radical 2B1C2v
968 NH2F monofluoroamine 1A'Cs
969 NH2Cl chloramine 1A'Cs
970 H2F2 Hydrogen fluoride dimer 1AgCs
971 CH3F+ methyl fluoride cation   
972 CD3F methylfluoride-d3 1A1C3v
973 CH3F Methyl fluoride 1A1C3v
974 CD3Cl methyl chloride d3 1A1C3v
975 CH3Cl Methyl chloride 1A1C3v
976 CH3Cl+ Methyl chloride cation   
977 SiH3F monofluorosilane 1A1C3v
978 SiH3Cl chlorosilane 1A1C1
979 CH3Br methyl bromide 1A1C3v
980 GeH3F monofluorogermane   
981 GeH3Cl monochlorogermane   
982 SiH3Br bromosilane 1A1C3v
983 CH3I methyl iodide 1A1C3v
984 SiH3I Silyl Iodide   
985 NH3Cl+ protonated monochloroammonia   
986 CH3ClH+ methyl chloride, protonated   
987 NH4Cl Ammonium chloride   
988 LiNe+ Lithium Neon cation   
989 Ne2 Neon diatomic 1ΣgD∞h
990 Ne2+ Neon diatomic cation 2ΣuD∞h
991 Ar2 Argon diatomic 1SgD∞h
992 Ar2+ Argon diatomic cation 2ΣuD∞h
993 Li3 Lithium trimer 2B2C2v
994 Li3+ Lithium trimer cation 1A1'D3h
995 C3 carbon trimer 1ΣgD∞h
996 C3 carbon trimer 1A1C2v
997 C3+ carbon trimer cation 2ΣuD∞h
998 C3+ carbon trimer cation 2B2C2v
999 SiC2 Silicon dicarbide   
1000 C3H3 cyclopropenyl radical 2E"D3h
1001 C3H3 Propargyl radical 2B1Cs
1002 C3H3- Propargyl anion 1A'Cs
1003 C3H3- Propargyl anion 1A1C2v
1004 C3H3+ cyclopropenyl cation 1A1D3h
1005 C3H3+ Propargyl cation 1A1C2v
1006 C3H4 cyclopropene 1A1C2v
1007 CH2CCH2 allene 1A1D2d
1008 CH3CCH propyne 1A'C3v
1009 C3H5 Allyl radical 2A2C2v
1010 C3H5 Allyl radical 2A"Cs
1011 C3H5+ Allyl cation 1A1C2v
1012 CH3CHCH 1-propenyl radical 2A'Cs
1013 Zn(CH3)2 dimethyl zinc 1A1'D3h
1014 Zn(CH3)2 dimethyl zinc 1A1GD3d
1015 Zn(CH3)2 dimethyl zinc 1A1C2v
1016 C3H6 Cyclopropane 1A1'D3h
1017 CH2CHCH3 Propene 1A'Cs
1018 C3H7 n-Propyl radical 2A"C1
1019 CH3CHCH3 Isopropyl radical 2AC2
1020 CH3CHCH3+ Isopropyl cation 1AC2
1021 C3H8 Propane 1A1C2v
1022 SiH2(CH3)2 dimethylsilane 1A1C2v
1023 Si3H8 trisilane   
1024 LiCN lithium cyanide 1ΣC*V LiCN
1025 LiCN lithium cyanide 1A'Cs
1026 LiCN lithium cyanide 1ΣC*V LiNC
1027 NaCN Sodium Cyanide 1ΣC∞v
1028 NaCN Sodium Cyanide 1ACs
1029 NaCN Sodium Cyanide 1ΣC∞v
1030 KCN Potassium cyanide 1ΣC∞v
1031 CuCN Copper cyanide 1ΣC∞v
1032 CuCN Copper cyanide 3ΠCs
1033 ZnCN Zinc monocyanide 2ΣC∞v
1034 ZnNC Zinc isocyanide 2ΣC∞v
1035 AlCN Aluminum monocyanide   
1036 AlNC Aluminum isocyanide   
1037 CN2 3H-Diazirin-3-ylidene 1A1C2v
1038 CNN Diazocarbene   
1039 NCN Cyanoimidogen 3ΣgD∞h
1040 NCN Cyanoimidogen 1ΣgD∞h
1041 N3 azide radical 2ΠgD∞h
1042 N3- azide anion 1ΣGD∞h
1043 N3+ azide cation 3ΣgD∞h
1044 HCCN cyanomethylene 3A"Cs
1045 HCCN cyanomethylene 3ΣC∞v
1046 HN3 hydrogen azide 1A'Cs
1047 HN3+ Hydrazoic acid cation   
1048 HNCNH diiminomethane 1AC2
1049 CH2N2 diazirine 1A1C2v
1050 CH2NN diazomethane 1A1C2v
1051 NH2CN cyanamide 1A'Cs
1052 NH2CN cyanamide 1A1C2v
1053 HNNNH+ 1,2-Triazadienium   
1054 NH2NN+ hydrazoic acid, protonated   
1055 CH3CN Acetonitrile 1A1C3v
1056 CH3CN- acetonitrile anion 2EC3v
1057 CH3CN- acetonitrile anion 2A'Cs
1058 CH3CN+ Acetonitrile cation 2EC3v
1059 CH3CN+ Acetonitrile cation 2A"Cs
1060 CH3NC methyl isocyanide 1A1C3v
1061 CHNCH2 2H-Azirine   
1062 CHNHCH 1H-Azirine   
1063 H2CCNH Ethenimine   
1064 H2CNCH methyleneaminomethylene   
1065 HCCNH2 Ethynamine   
1066 HCNCH2+ 2H-Azirine cation   
1067 HNCNH2+ diiminomethane, protonated 1A'Cs
1068 NCNH3+ Cyanamide, protonated 1A1C3v
1069 NH2CNH+ cyanamide, cn protonated   
1070 NH3CN+ cyanamide, amine protonated   
1071 CH2CHNH vinylazine 2A"CS cis
1072 CH2CHNH vinylazine 2A"CS trans
1073 CH3CHN methylmethaniminyl radical 2A'Cs
1074 NHCHNH2 aminomethanimine 1AC1
1075 C2H5N Aziridine 1A'C1
1076 CH2CHNH2 aminoethene 1AC1
1077 CH2NCH3 N-methylmethanimine 1A'Cs
1078 CH3CHNH ethanimine 1A'CS NH up
1079 CH3CHNH ethanimine 1A'CS NH down
1080 C2H5NH+ Protonated Aziridine 1A1C2v
1081 C2H6N+ aziridine, protonated 1A1C2v
1082 NH2CH2NH2 diaminomethane 1A1C2v
1083 NH2CH2NH2 diaminomethane 1AC2
1084 CH3CH2NH2 Ethylamine 1A'Cs
1085 CH3CH2NH2 Ethylamine   
1086 CH3NHCH3 Dimethylamine 1A'Cs
1087 CH3PHCH3 dimethylphosphine 1A'Cs
1088 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1089 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1090 Li2O dilithium oxide 1ΣgD∞h
1091 Li2O+ dilithium oxide cation 2ΠD∞h
1092 Li2S dilithium sulfide 1ΣGD∞h
1093 Li2S dilithium sulfide 1A1C2v
1094 Na2O disodium monoxide 1ΣgLinear
1095 Na2O disodium monoxide 1A1C2v
1096 Na2S Sodium sulfide   
1097 Na2S Sodium sulfide   
1098 LiO2 Lithium dioxide   
1099 NaO2 Sodium superoxide   
1100 CCO Dicarbon monoxide 3ΣC∞v
1101 CCO Dicarbon monoxide 1ΠC∞v
1102 CNO- fulminate 1ΣC∞v
1103 NCO isocyanato radical 2ΠC∞v
1104 NCO- cyanate 1ΣC∞v
1105 SCN thiocyanato radical 2ΠC∞v
1106 SCN- thiocyanide anion 1ΣC∞v
1107 BO2 Boron dioxide 2A'D∞h
1108 BO2- Boron dioxide anion 1ΣgD∞h
1109 BO2+ Boron dioxide cation 3ΣgD∞h
1110 BO2+ Boron dioxide cation 1ΠgD∞h
1111 N2O Nitrous oxide 1ΣC∞v
1112 N2O- Nitrous oxide anion 2A'Cs
1113 N2O+ Nitrous oxide cation 2ΠC∞v
1114 NNS Nitrogen sulfide 1ΣC∞v
1115 PPO Phosphorus oxide phosphide 1ΣC∞v
1116 CO2 Carbon dioxide 1ΣgD∞h
1117 CO2- Carbon dioxide anion 2A1C2v
1118 CO2- Carbon dioxide anion 2ΠuD∞h
1119 CO2+ Carbon dioxide cation 2ΠgD∞h
1120 CO2+ Carbon dioxide cation 2ΠC∞v
1121 OCS Carbonyl sulfide 1ΣC∞v
1122 OCS+ Carbonyl sulfide cation 2ΠC∞v
1123 SiO2 silicon dioxide 1ΣgD∞h
1124 CS2 Carbon disulfide 1ΣgD∞h
1125 CS2- Carbon disulfide anion 2A1C2v
1126 CS2+ Carbon disulfide cation 2ΠD∞h
1127 TiO2 Titanium dioxide 1A1C2v
1128 SiS2 Silicon disulfide 1ΣGD∞h
1129 GeO2 Germanium dioxide 1ΣgD∞h
1130 OCSe Carbonyl selenide 1ΣC∞v
1131 SCSe Carbon sulfide selenide   
1132 GeS2 Germanium disulfide 1ΣGD∞h
1133 CSe2 Carbon diselenide 1A1D∞h
1134 SCTe Carbon sulfide Telluride   
1135 NO2 Nitrogen dioxide 2A1C2v
1136 NO2- Nitrogen dioxide anion 1A1C2v
1137 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1138 NSO sulfinyl amidogen   
1139 PO2 Phosphorus dioxide 2A1C2v
1140 PO2- Phosphorus dioxide anion 1A1C2v
1141 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1142 SNO Nitrogen oxide sulfide   
1143 AsO2 Aresenic dioxide 2A1C2v
1144 O3 Ozone 1A1Cs
1145 O3- Ozone anion 2B1C2v
1146 O3- Ozone anion  Cs
1147 O3+ Ozone cation 2A1C2v
1148 SO2 Sulfur dioxide 1A1C2v
1149 SO2- Sulfur dioxide anion 2B1C2v
1150 SO2+ Sulfur dioxide cation 2A1C2v
1151 SSO Disulfur monoxide 1A'Cs
1152 S3 Sulfur trimer 1A1C2v
1153 S3 Sulfur trimer   
1154 S3- Sulfur trimer anion 2B1C2v
1155 S3+ Sulfur trimer cation 2B2C2v
1156 SeO2 Selenium dioxide 1A1C2v
1157 SeO2+ Selenium dioxide cation 2A1C2v
1158 TeO2 Tellurium Dioxide   
1159 HCCO ketenyl radical 2ΠC∞v
1160 HCCO ketenyl radical 2A"Cs
1161 HCNO fulminic acid 1ΣC∞v
1162 HCNO fulminic acid 1A'Cs
1163 HNCO Isocyanic acid 1A'Cs
1164 HOCN cyanic acid 1A'Cs
1165 HNCS Isothiocyanic acid   
1166 HSCN thiocyanic acid 1A'Cs
1167 HCO2- formate anion 1A1C2v
1168 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1169 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1170 HCOO formate neutral radical 2A'Cs
1171 HOCO Hydrocarboxyl radical 1A'cis
1172 HOCO Hydrocarboxyl radical 1A'trans
1173 HOCO+ Hydrocarboxyl cation 1A'Cs
1174 HNO2 Nitrous acid 1A'Cs
1175 HNO2+ nitrous acid cation 2A'Cs
1176 O3H+ protonated ozone 1A'Cs
1177 O3H+ protonated ozone   
1178 SO2H+ protonated sulfur dioxide 1A'Cs
1179 C2H2O Oxirene 1A1C2v
1180 CH2CO Ketene 1A1C2v
1181 CH2CO+ Ketene cation 2B1C2v
1182 HCCOH ethynol 1A'Cs
1183 CH2CS Thioketene   
1184 Be(OH)2 Beryllium hydroxide   
1185 Be(OH)2 Beryllium hydroxide   
1186 Mg(OH)2 Magnesium dihydroxide 1AgC2h
1187 Mg(OH)2 Magnesium dihydroxide 1AC2
1188 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1189 NH2NO Nitrosamide 1AC1
1190 CH2O2 Dioxirane 1A1C2v
1191 H2COO Dioxymethyl radical 2A'Cs
1192 H2COO+ dioxymethyl cation 2A'Cs
1193 HCOOH Formic acid 1A'Cs
1194 HCOOH Formic acid   
1195 H2O3 Hydrogen trioxide 1AC2
1196 HSSSH trisulfane 1AC2
1197 HSSSH trisulfane 1A'Cs
1198 NaOCH3 Sodium methoxide 1A1C3v
1199 CH2BOH hydroxy(methylene)borane 1A'Cs
1200 BH3CO Borane carbonyl 1A1C3v
1201 CH3BO Borane, methyloxo- 1A1C3v
1202 CH2CHO Vinyloxy radical 2A"Cs
1203 CH2COH+ ketene, protonated   
1204 CH3CO Acetyl radical 2A'Cs
1205 CH3CO- Acetyl anion 1A'Cs
1206 CH3CO+ acetyl cation 1A1C3v
1207 CH2NOH formaldoxime 1A'Cs
1208 CHONH2 formamide 1A'Planar
1209 CHONH2 formamide 1ANon-Planar
1210 CNOH3 1,2-oxaziridine 1AC1
1211 HOCHNH hydroxymethylimine 1A'CS H all up
1212 HOCHNH hydroxymethylimine 1A'CS OH down
1213 HOCHNH hydroxymethylimine 1A'CS CH up
1214 CHSNH2 thioformamide   
1215 NHCHSH Methanimidothioic acid   
1216 CH2OOH CH2OOH radical 2AC1
1217 CH3OO methylperoxy radical 2A"Cs
1218 CH3OO- methylperoxy anion 1A'Cs
1219 CH3OO- methylperoxy anion 1A'Cs
1220 CH3OO+ methylperoxy cation 1A'Cs
1221 CH3OO+ methylperoxy cation 1A'CS eclipsed
1222 C2H4O Ethylene oxide 1A1C2v
1223 C2H4O+ ethylene oxide cation   
1224 CH2CHOH ethenol 1A'Cs
1225 CH3CHO Acetaldehyde 1A'Cs
1226 CH3CHO+ acetaldehyde cation   
1227 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1228 C2H4S Thiirane 1A1C2v
1229 CH2CHSH Ethenethiol   
1230 CH3CHS Thioacetaldehyde 1A'C1
1231 H2CONH2+ protonated formamide 1A'Cs
1232 NH2CHOH+ Formamide, O-protonated   
1233 CH2(OH)2 methanediol 1AC2
1234 CH3OOH Methyl peroxide 1AC1
1235 CH3SSH Hydrogen methyl disulfide   
1236 HSCH2SH Methanedithiol   
1237 H2OH2CO water formaldehyde dimer 1AC1
1238 C2H4OH+ ethylene oxide, protonated 1A'Cs
1239 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1240 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1241 CH3CH2O Ethoxy radical 2A'Cs
1242 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1243 CH3OCH2 methoxymethyl radical 2AC1
1244 NH2CH2OH aminomethanol   
1245 CH3CH2OH Ethanol 1A'Cs
1246 CH3OCH3 Dimethyl ether 1A1C2v
1247 CH3CH2SH ethanethiol 1A'Cs
1248 CH3CH2SH ethanethiol 1AC1
1249 CH3SCH3 Dimethyl sulfide 1A1C2v
1250 CH3SCH3+ dimethyl sulfide cation   
1251 CH3SeCH3 dimethylselenide 1A1C2v
1252 CH3OHH2O methanol water dimer 1A'C1
1253 H2OCH3OH water methanol dimer 1AC1
1254 CuF2 Copper difluoride 2ΠgD∞h
1255 ZnF2 Zinc difluoride 1ΣGD∞h
1256 ZnF2 Zinc difluoride 1A1C2v
1257 CNF iso cyanogen fluoride 1ΣC∞v
1258 FCN Cyanogen fluoride 1ΣC∞v
1259 ClCN chlorocyanogen 1ΣC∞v
1260 BrCN Cyanogen bromide 1ΣC∞v
1261 ICN Cyanogen iodide 1ΣC∞v
1262 FBO Boron monofluoride monoxide   
1263 BeF2 Beryllium fluoride 1ΣgD∞h
1264 MgF2 Magnesium fluoride 1ΣgD∞h
1265 BeCl2 Beryllium chloride 1ΣgD∞h
1266 MgCl2 Magnesium dichloride 1ΣgC2v
1267 CaCl2 Calcium Chloride 1ΣgD∞h
1268 ZnCl2 Zinc dichloride 1ΣGD∞h
1269 ZnCl2 Zinc dichloride 1A1C2v
1270 BeBr2 Beryllium bromide   
1271 CaBr2 Calcium dibromide   
1272 CaF2 Calcium difluoride 1ΣgC2v
1273 FCO Carbonyl fluoride 2A'Cs
1274 FCO+ Carbonyl fluoride cation 1ΣC∞v
1275 ClCO carbonyl monochloride 2A'Cs
1276 ClCO carbonyl monochloride 2ΣC∞v
1277 BF2 Boron difluoride radical 2A1C2v
1278 FNO Nitrosyl fluoride 1A'Cs
1279 ClNO Nitrosyl chloride 1A'Cs
1280 FSN Thiazyl fluoride 1A'Cs
1281 OPCl Phosphorus oxychloride   
1282 BrNO Nitrosyl bromide 1A'Cs
1283 INO Nitrosyl iodide 1A'Cs
1284 CF2 Difluoromethylene 1A1D∞h
1285 CF2 Difluoromethylene 3B1C2v
1286 CF2- Difluoromethylene anion 2B1C2v
1287 CF2+ Difluoromethylene cation 2A1C2v
1288 CFCl chlorofluoromethylene 1A'Cs
1289 SiF2 Silicon difluoride 1A1C2v
1290 SiF2 Silicon difluoride 3B1C2v
1291 SiF2+ Silicon difluoride cation 2A1C2v
1292 CCl2 dichloromethylene 1A1C2v
1293 CCl2- dichloromethylene anion 2B1C2v
1294 CCl2+ dichloromethylene cation 2A1C2v
1295 SiCl2 Dichlorosilylene 1A1C2v
1296 GeF2 Germanium difluoride 1A1C2v
1297 GeCl2 Germanium dichloride 1A1C2v
1298 CBr2 dibromomethylene 1A1C2v
1299 CBr2 dibromomethylene 3B1C2v
1300 FOO Dioxygen monofluoride radical 2A"Cs
1301 FOO+ Fluorine dioxide cation   
1302 ClOO chloroperoxy radical 2A"Cs
1303 ClOO+ chloroperoxy cation 1A'Cs
1304 OClO Chlorine dioxide 2B1D∞h
1305 OClO- Chlorine dioxide anion 1A'Cs
1306 OClO+ Chlorine dioxide cation 1A1C2v
1307 ClSO Sulfur chloride oxide 2A"Cs
1308 ClS2 Sulfur chloride 2A"Cs
1309 BrOO Bromine dioxide   
1310 OBrO Bromine dioxide radical 2B1C2v
1311 NF2 Difluoroamino radical 2B1C2v
1312 NF2+ Difluoroamino cation 1A1C2v
1313 PF2 Phosphorus difluoride   
1314 PF2+ Phosphorus difluoride cation   
1315 FClO chlorosyl fluoride 1A'Cs
1316 F2O Difluorine monoxide 1A1C2v
1317 ClOF Chlorine hypofluorite 1A'Cs
1318 SF2 sulfur difluoride 1A1C2v
1319 SF2- sulfur difluoride anion 2A'Cs
1320 SF2- sulfur difluoride anion 2ΠD∞h
1321 SF2+ sulfur difluoride cation 2B1C2v
1322 Cl2O Dichlorine monoxide 1A1C2v
1323 SCl2 Sulfur dichloride 1A1C2v
1324 SeF2 Selenium difluoride   
1325 BrOCl Bromine hypochlorite 1A'Cs
1326 SeCl2 Selenium Dichloride   
1327 SBr2 Sulfur dibromide   
1328 SeBr2 Selenium dibromide   
1329 BrOBr Bromine oxide 1A1C2v
1330 F3- trifluoride anion 1ΣgD∞h
1331 F3- trifluoride anion 1ΣC∞v
1332 Cl3- trichloride anion 1ΣgD∞h
1333 Br3- tribromide anion   
1334 I3- triiodide   
1335 SFCl Sulfur chloride fluoride   
1336 HCCF Fluoroacetylene 1ΣC∞v
1337 HCCF+ fluoroacetylene cation 2ΠC∞v
1338 HCCCl Chloroacetylene 1ΣC∞v
1339 HCCBr bromoacetylene 1ΣC∞v
1340 HFCO formyl fluoride 1A'Cs
1341 COHCl Formyl chloride 1A'Cs
1342 COHBr Formyl bromide 1A'Cs
1343 BHF2 Difluoroborane 1A1C2v
1344 BHCl2 Borane, dichloro- 1A1C2v
1345 CHCl2 dichloromethyl radical 2B1C2v
1346 CHF2 difluoromethyl radical 2ACs
1347 CHF2+ difluoromethyl cation   
1348 CHFCl Chlorofluoromethyl radical   
1349 CHFCl+ Chlorofluoromethyl cation   
1350 CHCl2+ dichloromethyl cation   
1351 CHBr2 dibromomethyl radical   
1352 HOClO Chlorous acid 1AC1
1353 HOClO Chlorous acid 1A'Cs
1354 NHF2 difluoramine   
1355 NHCl2 dichloroamine   
1356 CH2F2 Methane, difluoro- 1A1C2v
1357 CH2FCl fluorochloromethane 1A'Cs
1358 SiH2F2 difluorosilane   
1359 CH2Cl2 Methylene chloride 1A1C2v
1360 CH2BrF Methane, bromofluoro- 1A'Cs
1361 CH2BrCl Methane, bromochloro- 1A'Cs
1362 CH2FI fluoroiodomethane   
1363 CH2Br2 dibromomethane 1A1C2v
1364 CH2ClI chloroiodomethane   
1365 CH2BrI bromoiodomethane   
1366 CH2I2 Diiodomethane   
1367 SiH2Cl2 dichlorosilane 1A1C2v
1368 CH3MgBr Methyl Magnesium Bromide   
1369 CH2CHF Ethene, fluoro- 1A'Cs
1370 CH2CHF+ fluoroethene cation 2A"Cs
1371 C2H3Cl Ethene, chloro- 1A'Cs
1372 C2H3Br vinyl bromide 1A'Cs
1373 C2H3I Vinyl iodide   
1374 CH2FOH fluoromethanol   
1375 CH3OCl methyl hypochlorite 1A'Cs
1376 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1377 CHClCH3 1-chloroethyl radical 2AC1
1378 C2H5F fluoroethane 1A'Cs
1379 CH3CH2Cl Ethyl chloride 1A'Cs
1380 C2H5Br Ethyl bromide 1A'Cs
1381 C2H5I Ethyl iodide   
1382 KrF2 Krypton difluoride 1ΣGD∞h
1383 XeF2 Xenon difluoride   
1384 B4H10 Tetraborane(10) 1A1C2v
1385 C4 Carbon tetramer 3ΣgD∞h
1386 C4 Carbon tetramer   
1387 C4+ Carbon tetramer cation 2ΠgD∞h
1388 C4H2 Diacetylene 1ΣgD∞h
1389 C4H2+ diacetlyene cation 2ΠgD∞h
1390 C2H3CCH 1-Buten-3-yne 1A'C1
1391 C4H4 cyclobutadiene 1AgD2h
1392 C4H4 cyclobutadiene 1A1gD4h
1393 C4H4 Tetrahedrane   
1394 H2CCCCH2 Butatriene 1AgD2h
1395 C4H6 1-Methylcyclopropene 1AC1
1396 C4H6 Cyclobutene 1A1C2v
1397 C4H6 Methylenecyclopropane 1A1C2v
1398 CH2CCHCH3 1,2-Butadiene 1A'C1
1399 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1400 CH2CHCHCH2 1,3-Butadiene 1AC2
1401 CH3CCCH3 2-Butyne 1A1'D3h
1402 CHCCH2CH3 1-Butyne 1A'Cs
1403 CH3CHCHCH2 methylallyl radical 2A"Cs
1404 C4H8 methylcyclopropane 1A'Cs
1405 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1406 CH2CHCH2CH3 1-Butene 1AC1
1407 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1408 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1409 Al(CH3)3 trimethyl aluminum 1A'C3h
1410 C(CH3)3 Tert-butyl radical 2A"C3v
1411 CH2CH(CH3)2 Isobutyl radical 2A'C1
1412 CH3CHCH2CH3 2-Butyl radical 1AC1
1413 CH3CH(CH3)CH3 Isobutane 1A1C3v
1414 CH3CH2CH2CH3 Butane 1AgAnti
1415 CH3CH2CH2CH3 Butane 1AGauche
1416 SiH(CH3)3 trimethylsilane 1A1C3v
1417 Li3N trilithium nitride 1A'D3h
1418 Li3N trilithium nitride 1A1C3v
1419 C2N2 Cyanogen 1ΣgD∞h
1420 C2N2+ Cyanogen cation 2ΠgD∞h
1421 P4 Phosphorus tetramer 1A1Td
1422 As4 Arsenic tetramer 1A1Td
1423 HCCCN Cyanoacetylene 1ΣC∞v
1424 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1425 H2CNCN cyanamide, methylene   
1426 HNCCNH Ethenediimine   
1427 C3H3N acrylonitrile 1A'Cs
1428 C3H3N+ acrylonitrile cation 2A"Cs
1429 CH3N3 methyl azide 1A'Cs
1430 NH2CCNH2 Diaminoacetylene 1AC2
1431 NH2CH2CN Aminoacetonitrile 1A'Cs
1432 CH3NHN2+ methyl azide, protonated 1AC1
1433 C2H5CN ethyl cyanide 1A'Cs
1434 CH5N3 Guanidine 1AC1
1435 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1436 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1437 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1AC2
1438 H2NCHCHNH2 diaminoethylene   
1439 CH6N3+ guanidinium 1A1'D3h
1440 CH6N3+ guanidinium 1A1D3
1441 C3H7N Cyclopropylamine 1A'C1
1442 CH7N3 triaminomethane   
1443 C4H8 cyclobutane 1A1D2d
1444 C2H8N2 Ethylenediamine 1AgC2h
1445 CH3NHNHCH3 dimethyl hydrazine 1AC2
1446 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1447 N(CH3)3 Trimethylamine 1A1C3v
1448 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1449 P(CH3)3 trimethylphosphine 1A1C3v
1450 N(SiH3)3 trisilylamine   
1451 As(CH3)3 trimethyl arsine 1A1C3v
1452 (CH3)3NH+ protonated trimethyl amine   
1453 C3H7NH3+ n-propylamine, protonated 1A'Cs
1454 K2O2 dipotassium dioxide   
1455 C3O Tricarbon monoxide 1ΣC∞v
1456 B2O2 Diboron dioxide 1ΣgD∞h
1457 ONNO NO dimer 1Agtrans C2H
1458 ONNO NO dimer 1A1cis C2V
1459 S2N2 Disulfur dinitride 1AGD2h
1460 CO3 Carbon trioxide 1A1C2v
1461 CO3-- carbonate 1A1'D3h
1462 CS3-- Carbonotrithioate   
1463 NO3 Nitrogen trioxide 2A1'all bonds equal
1464 NO3 Nitrogen trioxide 2B2one short, two long
1465 NO3 Nitrogen trioxide 2B2one long, two short
1466 NO3- nitrate anion 1A1'D3h
1467 NO3+ nitrogen trioxide cation 1A1C2v
1468 NO3+ nitrogen trioxide cation 1A1'D3h
1469 SO3 Sulfur trioxide 1A1'D3h
1470 SO3- Sulfur trioxide anion 2A1pyramidal
1471 SO3- Sulfur trioxide anion 2A2"planar
1472 SO3-- Sulfate dianion   
1473 SO3+ Sulfur trioxide cation 2A2'D3h
1474 SeO3 selenium trioxide 1A1'D3h
1475 SeO3 selenium trioxide 1A1C2v
1476 S4 Sulfur tetramer   
1477 S4 Sulfur tetramer   
1478 S4 Sulfur tetramer   
1479 TeO3 Tellurium trioxide   
1480 HCO3- bicarbonate anion 1A'Cs
1481 HNO3 Nitric acid 1A'Cs
1482 HSO3 Hydroxysulfonyl radical 2AC1
1483 NH2NO2 nitramide 1A'Cs
1484 C3H2O Propadienal   
1485 C3H2O Propadienal   
1486 C2H2O2 Ethanedial 1AgC2h
1487 C2H2O2+ Ethanedial cation 2AGC2h
1488 H2CO3 Carbonic acid 1A1C2v
1489 H2NO3+ Nitric Acid, Protonated 1A1C2v
1490 H2SO3 Sulfurous acid 1A'Cs
1491 H2SO3 Sulfurous acid 1A'Cs
1492 C2H3NO Nitrosoethylene   
1493 CH3NCO methylisocyante   
1494 HOCH2CN cyanomethanol   
1495 CH3COO- acetate anion 1A'eclipsed
1496 CH3COO- acetate anion  offset. at
1497 CH3NO2 Methane, nitro- 1A'Cs
1498 CH3ONO Methyl nitrite 1A'C1
1499 NH2COOH Carbamic acid 1A'Cs
1500 NH2COOH Carbamic acid 1AC1
1501 H3BO3 Boric acid 1A'C3h
1502 H3AlO3 Aluminum hydroxide   
1503 H3CO3+ carbonic acid, protonated 1A'C3h
1504 C3H4O 2-Propyn-1-ol 1A'Cs
1505 C3H4O allenol 1A'Cs
1506 C3H4O Cyclopropanone 1A1C2v
1507 C3H4O Methylketene 1A'Cs
1508 CH2CHCHO Acrolein 1A'Cs
1509 CH2CHCHO Acrolein   
1510 NH2CONH2 Urea 1AC2
1511 NH2CONH2 Urea 1A'Cs
1512 NH2CONH2 Urea 1A1C2v
1513 NH2CONH2+ Urea cation 2A2C2
1514 NH2CSNH2 Thiourea 1AC2
1515 C2H4O2 1,3-dioxetane 1AgD2h
1516 C2H4O2 1,3-dioxetane  C2v
1517 CH3COOH Acetic acid 1A'Cs
1518 CH3OCHO methyl formate 1A'Cs
1519 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1520 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1521 NH3COOH+ protonated Carbamic acid 1A'Cs
1522 H2OHCOOH Water formic acid dimer 1 1AC1
1523 H2OHCOOH Water formic acid dimer 2 1AC1
1524 HCOOHH2O Formic acid water dimer 1AC1
1525 HOCH2OOH hydroxy methyl peroxide 1AC1
1526 CH3COCH2 Acetonyl radical 2A"Cs
1527 CH2C(OH)NH2 1-amino vinyl alchohol   
1528 CH3C(OH)=NH Ethaninidic acid   
1529 CH3CHNOH Acetaldoxime 1A'CS trans
1530 CH3CHNOH Acetaldoxime 1A'CS cis
1531 CH3CONH2 Acetamide 1A'C1
1532 HCONHCH3 N-methylformamide 1A'CS cis
1533 HCONHCH3 N-methylformamide 1A'CS trans
1534 CH3CSNH2 Ethanethioamide   
1535 CH5N2O+ urea, N-protonated 1A'Cs
1536 H2NCOHNH2+ urea, protonated 1A'Cs
1537 C2H5OO ethylperoxy radical 2A'Cs
1538 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1539 C3H5OH Cyclopropanol 1AC1
1540 C3H6O 2-Propen-1-ol 1AC1
1541 C3H6O 2-Propen-1-ol 1A'Cs
1542 C3H6O Acetone enol 1A'Cs
1543 C3H6O Oxetane 1A1C2v
1544 C3H6O Propylene oxide 1AC1
1545 CH3CH2CHO Propanal 1A'Cs
1546 CH3COCH3 Acetone 1A1C2v
1547 CH3COCH3 Acetone 1AC2
1548 CH3COCH3 Acetone 3A"Cs
1549 CH3COCH3- acetone anion 2A'Cs
1550 C3H6S Thietane 1A'Cs
1551 C3H6S Thiirane, methyl- 1AC1
1552 CH3CSCH3 Thioacetone 1A1C2v
1553 C2H6O2 1,2-Ethanediol 1AgC2h
1554 CH3OOCH3 dimethylperoxide 1AgC2h
1555 CH3OOCH3 dimethylperoxide 1AC2
1556 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1557 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1558 CH3SSCH3 Disulfide, dimethyl 1AC2
1559 HOCH2CH2NH2 monoethanolamine 1A'Cs
1560 HOCH2CH2NH2 monoethanolamine 1AC1 OH out
1561 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1562 C3H7OH 1-Propanol   
1563 CH3CHOHCH3 Isopropyl alcohol 1AC1
1564 CH3OC2H5 Ethane, methoxy- 1A'Cs
1565 C3H7SH 1-Propanethiol 1A'Cs
1566 CH3CHSHCH3 2-Propanethiol 1A'Cs
1567 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1568 H2OCH3OCH3 water dimethylether dimer 1AC1
1569 Li2F2 Lithium fluoride dimer   
1570 Na2Cl2 Disodium dichloride 1AgC2h
1571 C2F2 difluoroacetylene 1ΣgD∞h
1572 C2Cl2 dichloroacetylene 1ΣgC2h
1573 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1574 FNO2 Nitryl fluoride 1A1C2v
1575 FONO Nitrosyl hypofluorite 1A'CS cis
1576 ClNO2 Nitryl chloride 1A1C2v
1577 ClONO chlorine nitrite 1A'CS cis
1578 BrONO Bromine nitrite 1A'CS trans
1579 BrONO Bromine nitrite 1A'CS cis
1580 N2F2 (Z)-Difluorodiazene 1A1C2v
1581 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1582 CF2O Carbonic difluoride 1A1C2v
1583 CF2O+ Carbonic difluoride cation   
1584 COFCl Carbonic chloride fluoride 1A'Cs
1585 CCl2O Phosgene 1A1C2v
1586 Cl2CS Thiophosgene 1A1C2v
1587 COBr2 Carbonic dibromide 1A1C2v
1588 BF3 Borane, trifluoro- 1A'D3h
1589 BF3- Borane, trifluoro- anion 2A1D3h
1590 BF3- Borane, trifluoro- anion 2A1C3v
1591 BF3+ boron trifluoride cation 2A2'D3h
1592 BF3+ boron trifluoride cation 2B2C2v
1593 BF3+ boron trifluoride cation   
1594 AlF3 Aluminum trifluoride 1A1'D3h
1595 BClF2 Chlorodifluoroborane   
1596 AlF2Cl Aluminum chloride difluoride 1A1C2v
1597 ScF3 Scandium trifluoride 1A1'D3h
1598 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1599 BCl3 Borane, trichloro- 1A1'D3h
1600 BCl3+ Boron Trichloride cation   
1601 GaF3 Gallium trifluoride 1A1'D3h
1602 AlCl3 Aluminum trichloride 1A1'D3h
1603 GaCl3 Gallium trichloride 1A1'D3h
1604 BBr3 Boron tribromide 1A1'D3h
1605 ClO3- chlorate anion 1A1C3v
1606 CF3 Trifluoromethyl radical 2A1C3v
1607 CF3- Trifluoromethyl anion 1A1C3v
1608 CF3+ Trifluoromethyl cation 1A1'D3h
1609 CF2Cl difluorochloromethyl radical   
1610 SiF3 Silicon trifluoride radical 2A1C3v
1611 CFCl2 dichlorofluoromethyl radical   
1612 CCl3 Trichloromethyl radical 2A1C3
1613 CCl3- Trichloromethyl anion 1A1C3v
1614 CCl3+ Trichloromethyl cation 1A1'D3h
1615 SiCl3 trichlorosilyl radical 2A1C3v
1616 SiCl3+ trichlorosilyl cation 1A1'D3h
1617 CBr3 tribromomethyl radical   
1618 FOOF Perfluoroperoxide 1AC2
1619 ClO2F Chloryl fluoride 1A'Cs
1620 F2SO Thionyl Fluoride 1A'Cs
1621 ClOOCl Dichlorine dioxide 1AC2
1622 FSSF Difluorodisulfane 1AC2
1623 S2F2 Thio-thionyl fluoride 1A'Cs
1624 SOCl2 thionyl chloride 1A'Cs
1625 SSCl2 Thiothionyl chloride   
1626 SeOCl2 selenium oxychloride 1A'Cs
1627 NF3 Nitrogen trifluoride 1A1C3v
1628 NF3- Nitrogen trifluoride anion 2A1C3v
1629 NF3- Nitrogen trifluoride anion 2ACs
1630 NF3+ Nitrogen trifluoride cation 2A1C3v
1631 PF3 Phosphorus trifluoride 1A1C3v
1632 NCl3 nitrogen trichloride 1A1C3v
1633 AsF3 Arsenic trifluoride 1A1C3v
1634 PCl3 Phosphorus trichloride 1A1C3v
1635 SbF3 Antimony Trifluoride   
1636 AsCl3 Arsenous trichloride 1A1C3v
1637 SbCl3 Antimony Trichloride   
1638 NBr3 Nitrogen Tribromide 1A1C3v
1639 PBr3 Phosphorus tribromide 1A1C3v
1640 NI3 Nitrogen triiodide   
1641 PI3 Phosphorus triiodide   
1642 ClSSCl Disulfur dichloride 1AC2
1643 SF3 Sulfur trifluoride 2A'Cs
1644 SF3 Sulfur trifluoride 2B1C2v
1645 ClF3 Chlorine trifluoride 1A1'D3h
1646 ClF3 Chlorine trifluoride 1A1C2v
1647 BrF3 Bromine trifluoride 1A1C2v
1648 IF3 iodone trifluoride   
1649 HClO3 Chloric Acid 1A'Cs
1650 HClO3 Chloric Acid 1AC1
1651 CHF3 Methane, trifluoro- 1A1C3v
1652 CHF2Cl difluorochloromethane 1A'Cs
1653 SiHF3 trifluorosilane   
1654 CHFCl2 fluorodichloromethane 1A'Cs
1655 CDCl3 trichloromethane-d 1A1C3v
1656 CHCl3 Chloroform 1A1C3v
1657 CHBrF2 Methane, bromodifluoro- 1A'Cs
1658 SiHCl3 Trichlorosilane 1A1C3v
1659 CHFClBr fluorochlorobromomethane 1AC1
1660 CHBrCl2 Methane, bromodichloro- 1A'Cs
1661 CHF2I difluoroiodomethane   
1662 CHBr2F dibromofluoromethane   
1663 CHFClI fluorochloroiodomethane   
1664 CHClBr2 Methane, dibromochloro- 1A'Cs
1665 CHBr3 bromoform 1A1C3v
1666 NF3H+ protonated nitrogen trifluoride 1A1C3v
1667 AsF3H+ Arsenic trifluoride, protonated   
1668 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1669 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1670 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1671 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1672 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1673 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1674 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1675 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1676 CH3COF Acetyl fluoride 1A'NULL
1677 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1678 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1679 CH3COCl Acetyl Chloride 1A'Cs
1680 C2H4F2 1,2-difluoroethane 1AgC2H anti
1681 C2H4F2 1,2-difluoroethane 1AC2 gauche
1682 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1683 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1684 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1685 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1686 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1687 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1688 CH2BrCH2Cl 1-bromo-2-chloroethane   
1689 CH2BrCH2Cl 1-bromo-2-chloroethane   
1690 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1691 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1692 CH2CHCH2F Allyl Fluoride   
1693 CH2CHCH2F Allyl Fluoride   
1694 CH3CHCHF trans-1-Fluoro-1-propene   
1695 C3H5Cl 1-Propene, 3-chloro- 1AC1
1696 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1697 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1698 CH2FCH2OH 2-fluoroethanol   
1699 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1700 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1701 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1702 CH2FCH2CH3 1-Fluoropropane   
1703 CH3CHFCH3 2-Fluoropropane 1A'Cs
1704 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1705 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1706 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1707 CH3CH2CH2Br n-propyl bromide 1A'Cs
1708 CH3CHBrCH3 i-propyl bromide 1A'Cs
1709 B5H9 pentaborane9   
1710 C5H4 pentatetraene   
1711 C5H5 cyclopentadienyl radical 2E1"D5h
1712 C5H5 cyclopentadienyl radical 2B1C2v
1713 C5H5- cylopentadienyl anion 1A1'D5h
1714 C5H6 1,3-Cyclopentadiene 1A1C2v
1715 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1716 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1717 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1718 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1719 C5H6 Cyclopropylacetylene 1A'C1
1720 C5H6 Propellane 1A1D3h
1721 C5H7 1,3-pentadienyl radical 2B1C2v
1722 C5H7 cyclopentenyl radical 2A2C2v
1723 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1724 C5H8 1,2-Pentadiene 1A'C1
1725 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1726 C5H8 1,3-Pentadiene, (E)- 1A'C1
1727 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1728 C5H8 1,4-Pentadiene 1AC2
1729 C5H8 1-pentyne 1A'Cs
1730 C5H8 2,3-Pentadiene 1AC1
1731 C5H8 Bicyclo[1.1.1]pentane   
1732 C5H8 Cyclobutane, methylene- 1A'Cs
1733 C5H8 Cyclopentene 1A'Cs
1734 C5H8 Ethenylcyclopropane 1A'Cs
1735 C5H10 1-Butene, 2-methyl- 1AC1
1736 C5H10 2-Butene, 2-methyl- 1A'Cs
1737 C5H10 2-Pentene, (E)- 1A'Cs
1738 C5H10 2-Pentene, (Z)- 1AC1
1739 C5H10 Cyclopentane 1AC1
1740 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1741 CH2CHCH2CH2CH3 1-pentene 1AC1
1742 CH2CHCH2CH2CH3 1-pentene 1AC1
1743 C5H11 2-Methylbut-2-yl radical 1AC1
1744 C5H12 Butane, 2-methyl- 1AC1
1745 C5H12 Pentane 1A1C2v
1746 C5H12 Propane, 2,2-dimethyl- 1A1Td
1747 Si(CH3)4 tetramethylsilane 1A1Td
1748 N2O3 Dinitrogen trioxide 1A'Cs
1749 C3H2N2 Malononitrile 1A1Cs
1750 CH2N4 1H-Tetrazole 1A'Cs
1751 C3H3N2 imidazolyl radical 2B1C2v
1752 C3H3N2- imidizolyl anion 1A1C2v
1753 C4H4N pyrrolide radical 2A2C2v
1754 C4H4N- pyrrolide anion 1A1C2v
1755 C3H4N2 1H-Imidazole 1A'Cs
1756 C3H4N2 1H-Pyrazole 1A'Cs
1757 C3H4N2 2H-Imidazole 1A1C2v
1758 C3H4N2 4H-Imidazole 1A'Cs
1759 C4H5N (E)-2-Butenenitrile 1A'Cs
1760 C4H5N (Z)-2-Butenenitrile 1A'Cs
1761 C4H5N 2H-pyrrole 1A'Cs
1762 C4H5N 3H-pyrrole 1A'Cs
1763 C4H5N Cyclopropanecarbonitrile 1A'Cs
1764 C4H5N Pyrrole 1A1C2v
1765 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1766 C4H6N+ pyrrole, beta-protonated 1A'Cs
1767 C4H6N+ pyrrole, protonated 1A1C2v
1768 C3H6N2 3-Aminopropionitrile 1A'Cs
1769 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1770 CH3CH2CH2CN Butanenitrile 1A'Cs
1771 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1772 C5H8 Spiropentane 1A1D2d
1773 C4H9N Cyclobutylamine 1A'Cs
1774 C4H9N Pyrrolidine 1A'Cs
1775 C3H10N2 1,2-Diaminopropane 1AC1
1776 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1777 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1778 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1779 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1780 NH(C2H5)2 diethylamine 1A'Cs
1781 NC4H12+ tetramethyl ammonium cation 1A1Td
1782 C3O2 Carbon suboxide 1ΣGD∞h
1783 C3O2 Carbon suboxide 1A1C2v
1784 C3O2+ Carbon suboxide cation 2ΠUD∞h
1785 B2O3 diboron trioxide   
1786 B2O3 diboron trioxide   
1787 MgCO3 Magnesium Carbonate 1A1C2v
1788 BeCO3 Beryllium Carbonate 1A1C2v
1789 CaCO3 Calcium Carbonate 1A1C2v
1790 CaCO3 Calcium Carbonate 1A'Cs
1791 ONONO Nitrosyl nitrite 1A1C2v
1792 PO4--- phosphate 1A1Td
1793 SO4-- sulfate 1A1Td
1794 HOONO2 peroxy nitric acid 1AC1
1795 HSO4- bisulfate anion 1A'Cs
1796 C3H2O2 Propiolic acid 1A'Cs
1797 CHOCOOH oxo acetic acid 1A'Cs
1798 CHOOCHO diformyl ether   
1799 H2SO4 Sulfuric acid 1AC1
1800 H2SeO4 Selenic acid 1AC2
1801 C3H3NO Isoxazole 1A'Cs
1802 C3H3NO Oxazole 1A'Cs
1803 C3H3NS Thiazole   
1804 CH3C(O)OO acetyl peroxy radical 1A'Cs
1805 CH3NO3 Methyl nitrate 1A'Cs
1806 H3PO4 Phosphoric Acid 1AC3
1807 C4H4O Furan 1A1C2
1808 C4H4O+ Furan cation 1A1C2
1809 CH3COCCH 3-butyn-2-one 1A'Cs
1810 C4H4S Thiophene 1A1C2v
1811 C4H4Se selenophene   
1812 C3H4O2 β–Propiolactone 1A'Cs
1813 C3H4O2 2-Propenoic acid 1A'Cs
1814 C3H4O2 Methyl glyoxal 1A'Cs
1815 C3H4O2 propanedial 1AC1
1816 C3H4O2 propenalol 1A'Cs
1817 HOCHCCHOH allenediol 1AC2
1818 C2H4O3 1,2,3-trioxolane 1A'Cs
1819 C2H4O3 trioxolane124 1AC2
1820 HOCH2COOH Hydroxyacetic acid 1ACs
1821 HOCH2COOH Hydroxyacetic acid 1AC1
1822 CH2CHCONH2 Acrylamide 1ACs
1823 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1824 CH3OCH2CN Methoxyacetonitrile 1AC1
1825 CH5N3S Hydrazinecarbothioamide 1AC1
1826 H2NCH2COOH Glycine 1A'Cs
1827 CH3SO2NH2 methanesulfonamide 1A'Cs
1828 C4H6O cis-2-butenal 1ACs
1829 C4H6O Cyclobutanone 1A1C2v
1830 C4H6O Furan, 2,3-dihydro- 1AC1
1831 C4H6O Furan, 2,5-dihydro- 1A1Cs
1832 CH2CHOCHCH2 Vinyl ether 1A1C2v
1833 CH2CHOCHCH2 Vinyl ether 1AC1
1834 CHOCHCHCH3 2-Butenal 1A'Cs
1835 C4H6S Thiophene, 2,3-dihydro- 1AC1
1836 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1837 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1838 C2H6N2O Urea, methyl- 1AC1
1839 C3H6O2 1,3-Dioxolane 1AC2
1840 C3H6O2 1,3-Dioxolane 1A'Cs
1841 C3H6O2 1,3-Dioxolane 1AC1
1842 CH3CH2COOH Propanoic Acid 1A'Cs
1843 CH3COOCH3 methyl acetate 1A'Cs
1844 HCOOC2H5 Ethyl formate 1A'Cs
1845 C2H6O2S Dimethyl sulfone 1A1C2v
1846 CH3SSSCH3 dimethyl trisulfide 1AC2
1847 C3H7NO dimethylformamide 1A'Cs
1848 C3H7NO dimethylformamide 1AC1
1849 C3H7NO Propanamide 1A'C1
1850 C2H3OC2H5 Ethene, ethoxy- 1AC1
1851 C4H8O Cyclobutanol 1A'C1
1852 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1853 CH3COCH2CH3 2-Butanone 1A'Cs
1854 CH3COCH2CH3 2-Butanone 1AC1
1855 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1856 CHOCH2CH2CH3 Butanal 1A'Cs
1857 C4H8S Thiophene, tetrahydro- 1AC1
1858 C3H8O2 1,3-Propanediol 1A1C1
1859 C3H8O2 1,3-Propanediol 1AC1
1860 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1861 C3H8O2 Methane, dimethoxy- 1AC2
1862 C3H8O2 Methane, dimethoxy- 1A1C2v
1863 C3H8O2 Propylene glycol 1AC1
1864 C3H8S2 1,3-Propanedithiol 1A1C1
1865 C4H10O 1-Butanol 1A'Cs
1866 C4H10O 1-Butanol 1AC1
1867 C4H10O 1-Propanol, 2-methyl- 1AC1
1868 C4H10O 2-Butanol, (.+/-.)- 1AC1
1869 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1870 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1871 C4H10O Ethoxy ethane 1A1C2v
1872 C4H10O Methyl propyl ether 1AC1
1873 C4H10O Propane, 2-methoxy- 1A'Cs
1874 C4H10O+ 1-Butanol cation 1A'Cs
1875 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1876 C2H5SC2H5 Diethyl sulfide 1A1C2v
1877 C4H9SH 1-Butanethiol   
1878 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1879 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1880 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1881 FNO3 Fluorine nitrate 1A'Cs
1882 ClONO2 Chlorine nitrate 1A'Cs
1883 BrONO2 Bromine nitrate 1A'Cs
1884 TiCl4 Titanium tetrachloride 1A1Td
1885 ClO4- perchlorate anion 1A1Td
1886 BF4- tetrafluoroboron anion 1A1Td
1887 ClFO3 Perchloryl fluoride 1A1Cs
1888 SO2F2 Sulfuryl fluoride 1A1C2v
1889 SO2Cl2 Sulfuryl chloride 1A1C2v
1890 F3NO Nitrogen trifluoride oxide 1A1C3v
1891 F3PO Phosphoryl fluoride 1A1C3v
1892 Cl3PO Phosphoryl chloride 1A1C3v
1893 CF4 Carbon tetrafluoride 1A1Td
1894 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1895 SiF4 Silicon tetrafluoride 1A1Td
1896 CF2Cl2 difluorodichloromethane 1A1C2v
1897 TiF4 Titanium tetrafluoride 1A1Td
1898 CFCl3 Trichloromonofluoromethane 1A1C3v
1899 CF3Br Bromotrifluoromethane 1A1C3v
1900 GeF4 Germanium tetrafluoride 1A1Td
1901 CCl4 Carbon tetrachloride 1A1Td
1902 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1903 SiCl4 Silane, tetrachloro- 1A1Td
1904 CBrCl2F bromodichlorofluoromethane   
1905 CF3I trifluoroiodomethane 1A1C3v
1906 CBrCl3 Methane, bromotrichloro- 1A1C3v
1907 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1908 GeCl4 Germanium Tetrachloride 1A1Td
1909 CBr2ClF dibromochlorofluoromethane   
1910 CBr2Cl2 dibromodichloromethane 1A1C2v
1911 CCl3I trichloroiodomethane   
1912 CFBr3 fluorotribromomethane 1A1C3v
1913 CFClBrI fluorochlorobromoiodomethane   
1914 CBr3Cl tribromochloromethane 1A1C3v
1915 CF2I2 difluorodiiodomethane   
1916 CBr4 Carbon tetrabromide 1A1Td
1917 CCl2I2 dichlorodiiodomethane   
1918 SiBr4 Silicon tetrabromide 1A1Td
1919 GeBr4 Germanium tetrabromide   
1920 CI4 tetraiodomethane   
1921 SiI4 silicon tetraiodide   
1922 ClOF3 Chlorine trifluoride oxide 1A'Cs
1923 SF4 Sulfur tetrafluoride 1A1C2v
1924 SeF4 Selenium tetrafluoride   
1925 SCl4 Sulfur tetrachloride   
1926 C2HF3 Trifluoroethylene 1A'Cs
1927 C2HF3+ Trifluoroethylene cation 2A"Cs
1928 CHClCCl2 Trichloroethylene 1A'Cs
1929 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1930 HClO4 perchloric acid 1ACs
1931 HSO3F Fluorosulfonic acid 1AC1
1932 CF3OH trifluoromethanol 1A'Cs
1933 CH2ClCCCl 1,3-dichloropropyne   
1934 CHCl2CCH 3,3-dichloropropyne   
1935 CHCl2CHO dichloroacetaldehyde 1AC1
1936 CHCl2CHO dichloroacetaldehyde   
1937 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1938 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1939 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1940 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1941 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1942 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1943 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1944 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1945 SiCl3CH3 methyltrichlorosilane 1A1C3v
1946 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1947 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1948 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1949 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1950 CH2FCH2CH2F 1,3-difluoropropane   
1951 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1952 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1953 SiCl2(CH3)2 dichlorodimethylsilane 1A1C2v
1954 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1955 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1956 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1957 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1958 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1959 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1960 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1961 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1962 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1963 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1964 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1965 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1966 XeF4 Xenon tetrafluoride   
1967 C2H2N2O Furazan   
1968 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1969 NH3BF3 Amminetrifluoroboron 1A1C3v
1970 C6H2 hexatriyne 1ΣgD∞h
1971 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1972 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1973 C6H4 Benzyne 1A1C2v
1974 C6H5 phenyl 2A1C2v
1975 C6H5- phenyl anion 1A1C2v
1976 C6H6 Prismane   
1977 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1978 C6H6 2,4-Hexadiyne 1A1'D3h
1979 C6H6 2,4-Hexadiyne 1A1GD3d
1980 C6H6 Benzene 1A1gD6h
1981 C6H6 Dewar Benzene   
1982 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1983 C6H6 Trimethylenecycopropane 1A'D3h
1984 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1985 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1986 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1987 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1988 C6H8 1,4-Cyclohexadiene 1AgC2v
1989 C6H8 3-Methylenecyclopentene 1AC1
1990 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1991 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1992 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1993 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1994 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1995 C6H10 1,4-Hexadiene, (E)- 1AC1
1996 C6H10 1,4-Hexadiene, (Z)- 1AC1
1997 C6H10 1,5-Hexadiene 1AgC2
1998 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1999 C6H10 1-Hexyne 1A'Cs
2000 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
2001 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
2002 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
2003 C6H10 2-Hexyne 1A'C1
2004 C6H10 3-Hexyne 1A1C2v
2005 C6H10 cyclohexene 1AC2
2006 C6H10 Cyclopentene, 1-methyl- 1AC1
2007 C6H10 Cyclopentene, 3-methyl- 1AC1
2008 C6H10 Cyclopentene, 4-methyl- 1AC1
2009 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
2010 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
2011 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
2012 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
2013 C6H12 (E)-2-Hexene 1A'Cs
2014 C6H12 (E)-2-Hexene 1AC1
2015 C6H12 (E)-3-methylpent-2-ene 1AC1
2016 C6H12 (E)-hex-3-ene 1AGCi
2017 C6H12 (Z)-3-methylpent-2-ene 1AC1
2018 C6H12 (Z)-hex-2-ene 1AC1
2019 C6H12 (Z)-hex-2-ene 1AC1
2020 C6H12 (Z)-hex-3-ene 1AC2
2021 C6H12 2,3-dimethylbut-1-ene 1A'C2
2022 C6H12 3-methylenepentane 1AC1
2023 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
2024 C6H12 cis-1,2-dimethylcyclobutane 1AC1
2025 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
2026 C6H12 Cyclohexane 1A1gChair
2027 C6H12 Cyclohexane 1Atwist boat
2028 C6H12 Cyclopentane, methyl- 1AC1
2029 C6H12 Ethylcyclobutane 1AC1
2030 C6H12 hex-1-ene 1A'Cs
2031 C6H14 Butane, 2,2-dimethyl- 1A'C1
2032 C6H14 Butane, 2,3-dimethyl- 1AgC2h
2033 C6H14 Hexane 1AgC2h
2034 C6H14 Pentane, 2-methyl- 1AC1
2035 C6H14 Pentane, 3-methyl- 1A'Cs
2036 C4N2 2-Butynedinitrile 1ΣgD∞h
2037 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
2038 C4H2N2 Fumaronitrile 1AgC2h
2039 C2H2N4 sym-tetrazine 1AgD2h
2040 C3H3N3 1,3,5-Triazine 1A1'D3h
2041 CH3N5 5-Aminotetrazole 1AC1
2042 C4H4N2 1,3-Diazine 1A1C2v
2043 C4H4N2 Pyrazine 1AgD2h
2044 C4H4N2 Pyridazine 1A1C2v
2045 C4H4N2 Succinonitrile 1AgC2h
2046 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
2047 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
2048 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
2049 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
2050 C5H5N Pyridine 1A1C2v
2051 B3N3H6 borazine 1A1'D3h
2052 C6H6 Fulvene 1A1C2v
2053 C5H6N+ Pyridinium 1A1C2v
2054 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
2055 C5H7N (E)-2-Pentenenitrile 1A'Cs
2056 C5H7N (E)-3-Pentenenitrile 1AC1
2057 C5H7N (Z)-2-Pentenenitrile 1AC1
2058 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
2059 C5H7N Cyclobutanecarbonitrile 1A'Cs
2060 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
2061 C5H9N Butanenitrile, 2-methyl- 1AC1
2062 C5H9N Pentanenitrile 1A'Cs
2063 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
2064 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
2065 C5H11N Cyclopentanamine 1A'Cs
2066 C5H11N Piperidine 1A'NH equatorial
2067 C5H11N Piperidine 1A'NH axial
2068 C4H12N2 1,2-Butanediamine 1AC1
2069 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
2070 Li2CO3 Lithium Carbonate 1A1C2v
2071 Na2CO3 Sodium Carbonate 1A1C2v
2072 C2O4-- oxalate anion 1AgD2h
2073 C2O4-- oxalate anion 1A1D2d
2074 MgSO4 Magnesium Sulfate 1A1C2v
2075 N2O4 Dinitrogen tetroxide 1AgD2d
2076 C3H2O3 vinylene carbonate   
2077 C2H2O4 Oxalic Acid 1AgC2h
2078 C2H3NO3 Oxamic acid 1A'H out
2079 C2H3NO3 Oxamic acid 1A'H in
2080 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
2081 C2H4N2O2 Oxalamide 1AgC2h
2082 C2H4N2S2 Ethanedithioamide 1AGC2h
2083 C2H4CO3 Ethylene carbonate 1A1C2v
2084 C2H4CO3 Ethylene carbonate 1AC2
2085 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
2086 C3H4S3 1,3-Dithiolane-2-thione 1AC1
2087 C2H4O4 Formic acid dimer 1AGC2h
2088 C4H5NO 3-Methylisoxazole 1AC1
2089 C4H5NO Isoxazole, 5-methyl- 1AC1
2090 C4H5NS 4-Methylthiazole 1AC1
2091 C2H5NO3 Nitric acid, ethyl ester 1A'C1
2092 C5H6O 2H-Pyran   
2093 C5H6O 2-methylfuran 1AC1
2094 C5H6O 2-methylfuran 1A'Cs
2095 C5H6O 3-Methylfuran 1A'Cs
2096 C5H6O Pentadienal   
2097 C5H6S Thiophene, 2-methyl- 1A'Cs
2098 C5H6S Thiophene, 3-methyl- 1A'Cs
2099 C4H6O2 γ–Butyrolactone 1AC1
2100 C4H6O2 2,3-Butanedione 1AgC2h
2101 C4H6O2 2,3-Butanedione 1AC2
2102 C4H6O2 2,3-Butanedione 1AgCi
2103 C4H6O2 2-Propenoic acid, methyl ester 1AC1
2104 C4H6O2 Crotonic Acid 1A'Cs
2105 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
2106 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
2107 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
2108 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
2109 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
2110 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
2111 C4H6OS Vinyl sulfoxide 1A'Cs
2112 CH6N4S Carbonothioic dihydrazide 1AC2
2113 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
2114 C2H6N2O2 (E)-Azodioxymethane 1AGCi
2115 C2H6N2O2 Dimethylnitroamine 1AC1
2116 C3H6O3 1,3,5-Trioxane 1A1C1
2117 C3H6S3 1,3,5-Trithiane 1A1C3v
2118 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2119 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2120 C4H7NO 2-Pyrrolidinone 1AC1
2121 C4H7NO Ethoxyacetonitrile 1A'Cs
2122 C4H7NO Methacrylamide 1AC1
2123 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2124 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
2125 C3H7ONO Propyl nitrite 1A'Cs
2126 C3H7ONO Propyl nitrite 1AC1
2127 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2128 CH3CH(NH2)COOH Alanine 1AC1
2129 CH3NHCH2COOH Sarcosine 1AC1
2130 NH2CH2CH2COOH β–alanine 1AC1
2131 NH2COOC2H5 Urethane 1AC1
2132 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2133 C5H8O Cyclopentanone 1AC2
2134 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2135 C5H8O Methyl cyclopropyl ketone 1A'Cs
2136 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2137 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2138 NH2CONHC2H5 Urea, ethyl- 1AC1
2139 C4H8O2 1,3-Dioxane 1A'Cs
2140 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2141 C4H8O2 1,4-Dioxane 1AgC2h
2142 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2143 C4H8O2 Ethyl acetate 1A'Cs
2144 C4H8OS s-Ethyl thioacetate 1AC1
2145 C3H8O3 1,2,3-Propanetriol 1AC1
2146 C3H8O2S (Methylsulfonyl)ethane 1AC1
2147 C4H9NO Butanamide 1AC1
2148 C4H9NO Propanamide, 2-methyl- 1AC1
2149 C5H10O 2-Butanone, 3-methyl- 1AC1
2150 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2151 C5H10O 2-methylbutyraldehyde 1AC1
2152 C5H10O 2-Pentanone 1A'Cs
2153 C5H10O 2-Pentanone 1AC1
2154 C5H10O 3-Pentanone 1A1C2v
2155 C5H10O Cyclopentanol 1AC1
2156 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2157 C5H10O Pentanal 1A'C1
2158 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2159 C5H10S 3-Ethylthio-1-propene 1A'C1
2160 C5H10S Cyclopentanethiol 1AC1
2161 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2162 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2163 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2164 C4H10O2 1,3-Butanediol 1AC1
2165 C4H10O2 1,4-Butanediol 1AgC2h
2166 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2167 C4H10OS Diethyl sulfoxide 1AC1
2168 C4H10S2 1,4-Butanedithiol 1AgC2h
2169 C4H11NO Diethylhydroxylamine 1A'Cs
2170 C5H12O 1-Butanol, 2-methyl- 1AC1
2171 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2172 C5H12O 1-Pentanol 1A'Cs
2173 C5H12O 2-Butanol, 3-methyl- 1AC1
2174 C5H12O 2-Pentanol 1AC1
2175 C5H12O 3-Pentanol 1AC1
2176 C5H12O Butane, 1-methoxy- 1A'Cs
2177 C5H12O Propane, 1-ethoxy- 1A'Cs
2178 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2179 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2180 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2181 C5H12S 1-Pentanethiol 1A'C1
2182 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2183 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2184 C5H12S Butane, 1-(methylthio)- 1A'Cs
2185 C5H12S Ethyl propyl sulfide 1A'Cs
2186 C5H12S Propane, 2-(ethylthio)- 1A'C1
2187 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2188 C4F2 difluorobutadiyne   
2189 ClCOClCO Oxalyl chloride 1AGC2h
2190 CF3CN Acetonitrile, trifluoro- 1A1C3v
2191 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
2192 B2F4 Diboron tetrafluoride 1AGD2h
2193 B2F4 Diboron tetrafluoride 1A1D2d
2194 B2F4 Diboron tetrafluoride 1AD2
2195 B2Cl4 Diboron tetrachloride 1A1D2
2196 B2Cl4 Diboron tetrachloride 1AC1
2197 C2F4 Tetrafluoroethylene 1AgD2h
2198 C2F4+ Tetrafluoroethylene cation 2B3uD2h
2199 C2ClF3 Ethene, chlorotrifluoro-   
2200 CF2CCl2 difluorodichloroethylene 1A1C2v
2201 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2202 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2203 C2Cl4 Tetrachloroethylene 1AgD2h
2204 C2Br4 tetrabromoethene   
2205 CF3OF Trifluoromethylhypofluorite 1A'Cs
2206 SiF5- silicon pentafluoride anion   
2207 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2208 PF5 Phosphorus pentafluoride 1A1'D3h
2209 AsF5 Arsenic pentafluoride 1A1'D3h
2210 PCl5 Phosphorus pentachloride 1A1'C4v
2211 SF5 Sulfur pentafluoride 2A1C4v
2212 SF5 Sulfur pentafluoride 2A'Cs
2213 SF5+ pentafluoro sulfur cation 1A1'D3h
2214 BrF5 bromine pentafluoride 1A1C4v
2215 ClF5 chlorinepentafluoride 1A1C4v
2216 ClF5 chlorinepentafluoride 1A1'D3h
2217 IF5 pentafluoroiodine   
2218 CF3CHO trifluoroacetaldehyde 1A'Cs
2219 CCl3CHO trichloroacetaldehyde 1A'Cs
2220 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2221 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2222 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2223 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2224 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2225 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2226 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2227 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2228 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2229 CF3COOH trifluoroacetic acid 1A'Cs
2230 C4H3ClO Furan, 2-chloro 1A'Cs
2231 C4H3ClO Furan,3-chloro 1A'Cs
2232 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2233 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2234 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2235 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2236 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2237 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2238 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2239 C5H11Cl Pentane, 1-chloro- 1A'Cs
2240 C4H8O2 Butanoic acid 1AC1
2241 C6H5CH2 benzyl radical 2B1Cs
2242 C7H7 cycloheptatrienyl radical 2A2C2v
2243 C7H7 cycloheptatrienyl radical 2A"Cs
2244 C7H7+ cycloheptatrienyl cation 1A1'D7h
2245 C6H5CH3 toluene 1A'Cs
2246 C7H8 Norbornadiene 1A1C2v
2247 C7H12 Norbornane 1A1C2v
2248 C7H14 cycloheptane 1AC2
2249 C7H16 2-methylhexane 1AC1
2250 C7H16 3-methylhexane 1AC1
2251 C7H16 heptane 1A1C2v
2252 CH(CN)3 tricyanomethane   
2253 HN=C=C(CN)2 Dicyanoketenimine   
2254 C6H7N 2-Methylpyridine 1A'Cs
2255 C6H5NH2 aniline 1A'Cs
2256 C6H13N 2-Methylpiperidine 1AC1
2257 C6H13N cyclohexanamine 1AC1
2258 C6H15N triethylamine 1AC3
2259 N2O5 Dinitrogen pentoxide 1A'Cs
2260 N2O5 Dinitrogen pentoxide  C2
2261 C4H2O3 Maleic Anhydride 1A1C2v
2262 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2263 C5H4O2 furfural 1A'OCCO cis
2264 C5H4O2 furfural 1A'OCCO trans
2265 C6H5O phenoxy radical 2B1C2v
2266 C5H5NO 2(1H)-Pyridinone 1A'Cs
2267 C5H5NO 2(3H)-Pyridinone 1ACs
2268 C5H5NO 2(5H)-Pyridinone 1A'Cs
2269 C5H5NO 2-Pyridinol 1A'Cs
2270 C5H5NO 3(2H)-Pyridinone 1A'Cs
2271 C5H5NO 3(4H)-Pyridinone 1A'C1
2272 C5H5NO 3(6H)-Pyridinone 1A'Cs
2273 C5H5NO 3-Pyridinol 1A'Cs
2274 C5H5NO 4(1H)-Pryidinone 1A'Cs
2275 C5H5NO 4(3H)-Pryidinone 1A'Cs
2276 C5H5NO 4-Pyridinol 1A'Cs
2277 C6H5OH phenol 1A'Cs
2278 C6H6O 2,4-Cyclohexadienone 1ACs
2279 C6H6O 2,5-Cyclohexadienone 1A1C2v
2280 HO2CCHNH2CH2OH Serine 1AC1
2281 C7H10 Norbornene   
2282 C6H10O cyclohexanone 1A'Cs
2283 C6H12O hexanal 1A'Cs
2284 C6H12O Oxepane   
2285 C3H7OC3H7 di-n-propyl ether 1A1C2v
2286 C3H7OC3H7 di-n-propyl ether 1AC2
2287 F2CCCF2 tetrafluoroallene   
2288 CF3COO- trifluoro acetate anion 1A'Cs
2289 CF3COF trifluoroacetyl fluoride 1A'Cs
2290 CF3COCl trifluoroacetyl chloride 1A'Cs
2291 PF6 Hexafluorophosphate neutral 2B2C2v
2292 PF6- Hexafluorophosphate ion 1A1GOh
2293 SF6 Sulfur Hexafluoride 1A1GOh
2294 SeF6 Selenium hexafluoride 1A1GOh
2295 SF5Cl sulfur chloropentafluoride 1A1C4v
2296 CF3CHF2 pentafluoroethane 1A'Cs
2297 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2298 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2299 C6H5F Fluorobenzene 1A1C2v
2300 C6H5Cl chlorobenzene 1A1C2v
2301 C6H5Br bromobenzene 1A1C2v
2302 C8H6 Calicene 1A1C2v
2303 C6H5CCH phenylacetylene 1A1C2v
2304 C8H6 benzocyclobutadiene 1A1C2v
2305 C8H6 Pentalene 1AgC2h
2306 C6H5CHCH2 Styrene 1A'Cs
2307 C8H8 cubane 1A1GOh
2308 C8H8 cyclooctatetraene 1A1D2d
2309 C6H5CH2CH3 Ethylbenzene 1A'Cs
2310 CH3C6H4CH3 meta-xylene 1A'Cs
2311 CH3C6H4CH3 paraxylene 1AgC2h
2312 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2313 C8H14 Bicyclo[2.2.2]octane 1A1D3
2314 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2315 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3
2316 C8H18 Octane 1AGC2h
2317 C6H5CN phenyl cyanide 1A1C2v
2318 C6H12N2 Triethylenediamine 1A1'D3h
2319 C6H12N2 Triethylenediamine 1A1D3
2320 S4N4 Tetrasulfur tetranitride   
2321 S8 Octasulfur 1A1D4d
2322 C6H4O2 parabenzoquinone 1AgD2h
2323 C4H4N2O2 Uracil 1A'Cs
2324 C6H5CHO benzaldehyde 1A'Cs
2325 C6H5OCH3 Anisole 1A'Cs
2326 C5H9NO2 Proline 1AC1
2327 C6H12O2 Methyl pivalate 1AC1
2328 C6H12O2 Hexanoic acid 1A1Cs
2329 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2330 C4F4 tetrafluorcyclobutadiene 1AGC2h
2331 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2332 CF3CF2Cl pentafluorochloroethane 1A'Cs
2333 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2334 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2335 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2336 C2F6 hexafluoroethane 1A1gD3d
2337 C2Cl6 hexachloroethane 1A1gD3d
2338 C6H4F2 orthodifluorobenzene 1A1C2v
2339 C6H4F2 1,4-difluorobenzene 1AgD2h
2340 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2341 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2342 C6H4Cl2 1,4-dichlorobenzene   
2343 C6H5NO nitrosobenzene 1A'Cs
2344 C9H8 Indene 1A'Cs
2345 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2346 C9H12 n-propyl benzene 1A'Cs
2347 C9H20 Nonane 1A1C2v
2348 C(CN)4 tetracyanomethane 1A1Td
2349 C5H4N4 purine 1ACs
2350 C8H7N Indole 1A'Cs
2351 C3H3N3O3 cyanuric acid 1A1'D3h
2352 C6H5NO2 Nitrobenzene 1A1C2v
2353 C6H5COOH benzoic acid 1A'Cs
2354 CH3COC6H5 acetophenone 1AC1
2355 CH3COC6H5 acetophenone 1A'Cs
2356 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2357 C3F6 hexafluoropropene   
2358 C6H3F3 Benzene trifluoride 123 1A1C2v
2359 C8H18O 1-Octanol   
2360 C10H8 Azulene 1A1C2v
2361 C10H8 Azulene 1A'Cs
2362 C10H8 naphthalene 1AgD2h
2363 C10H10 bullvalene   
2364 C10H16 adamantane 1A1Td
2365 C6N4 Tetracyanoethylene 1AGD2h
2366 C6N4- tetracyanoethylene anion 2B2GD2h
2367 C10H22 Decane 1AGC2h
2368 C4F6 perfluorobutadiene 1AgC2h
2369 C4F6 perfluorobutadiene 1AC2
2370 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2371 C3F8 perfluoropropane 1A1C2v
2372 Fe(C5H5)2 ferrocene 1A1'D5h
2373 B12H12-- Dodecahydrododecaborate(2-)   
2374 C12H8 Acenaphthylene 1A1C2v
2375 C12H8 biphenylene 1AgD2h
2376 C12H10 biphenyl 1AD2
2377 C12H10 Heptalene 1AC2
2378 C6H12O6 Inositol 1A1GD3d
2379 C6F6 hexafluorobenzene 1A1GD6h
2380 C13H10 Fluorene   
2381 C14H10 Anthracene 1AgD2h
2382 C14H10 Phenanthrene 1A1C2v
2383 C14H14 Bibenzyl 1AC2
2384 C12H10N2 azobenzene 1AGC2h
2385 C6H5COC6H5 benzophenone 1A1C2v
2386 C6H5COC6H5 benzophenone 1AC2
2387 C16H10 Pyrene 1AgD2h
2388 C19H16 Triphenylmethane 1AC3
2389 C24H12 Coronene 1A1GD6h
2390 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 Cr Chromium atom cr  
2 CrH+ Chromium hydride cation crh+  
3 Mn Manganese atom mn  
4 Co Cobalt atom cobalt  
5 Ni Nickel atom ni  
6 NaK+ Sodium Potassium diatomic cation nak+  
7 SbN Antimony nitride sbn  
8 KI Potassium Iodide ki  
9 ZnF+ Zinc monofluoride cation znf+  
10 SbF Antimony monofluoride sbf  
11 SbCl Antimony monochloride sbcl  
12 C3H7+ cyclopropane, protonated c3h7+  
13 HCNN diazomethyl radical hcnn  
14 NH2BHNH2 diaminoborane nh2bhnh2  
15 NH2CH2NH3+ diaminoethane, protonated pdam  
16 CS2H+ Carbon disulfide, protonated cs2h+  
17 HNNO nitrosoazane hnno  
18 CH3NO nitrosomethane ch3no  
19 NH3CHO+ Formamide, N-Protonated nh3cho+  
20 CH3CHOH+ acetaldehyde, protonated ch3choh+  
21 FNS Thionitrosyl fluoride fns  
22 HFCO+ formyl fluoride cation hfco+  
23 CH3SiFH2 fluoromethylsilane ch3sifh2  
24 B(CH3)3 trimethylborane bme3  
25 C3H7N Azetidine azet  
26 Li2O2 dilithium dioxide li2o2  
27 C2H2CO cyclopropenone c2h2co  
28 HCCCHO 2-propynal hcccho  
29 H2CS3 thiocarbonic acid h2cs3  
30 CH3COHCH3+ acetone, protonated acetoneh+  
31 Na2F2 Sodium Fluoride Dimer na2f2  
32 AlBr3 Aluminum Bromide albr3  
33 ClO3 Chlorine trioxide clo3  
34 BrO3- Bromate anion bro3-  
35 SiF3+ Silicon trifluoride cation sif3+  
36 AsBr3 Arsenic tribromide asbr3  
37 CHCl2I dichloroiodomethane chcl2i  
38 CHI3 Iodoform chi3  
39 C2H2ClF 1-chloro-1-fluoroethylene c2h2clf  
40 CHFCHCl (E)-1-chloro-2-fluoroethene chfchcle  
41 CHFCHClz (Z)-1-Chloro-2-fluoroethene chfchclz  
42 C2H2Br2 1,1-dibromoethene c2h2br2  
43 CH2FCHO Fluoroacetaldehyde ch2fcho  
44 CH2CFCH3 2-fluoropropene 2fpro  
45 C3H9O+ trimethyl oxonium cation c3h9o+  
46 CH3CCCH2CH3 2-Pentyne 2pentyne  
47 C2H3N3 1H-1,2,4-Triazole c288880  
48 CH2CHCH2CN Allylcyanide ch2chch2cn  
49 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
50 C4H8O Furan, tetrahydro- thf  
51 CCl4+ Carbon tetrachloride cation ccl4+  
52 CBr3I tribromoiododmethane cbr3i  
53 CHClCCHCl 1,3-dichloroallene chclcchcl  
54 NH3BCl3 Amminetrichloroboron nh3bcl3  
55 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
56 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
57 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
58 C4H9F 1-fluorobutane butaf1  
59 CH3CHFCH2CH3 2-fluorobutane butaf2  
60 C6H6 3,4-Dimethylenecyclobutene cb34m  
61 C6H6 Benzvalene bv  
62 C6H6+ Benzene cation c6h6+  
63 C6H7+ benzene, protonated c6h7+  
64 C6H8 1,3-Cyclohexadiene cyhexadiene13  
65 C6H12 2,3-dimethyl-but-2-ene tmeet  
66 C5H5N E-2,4-pentadienenitrile bdcn  
67 C4H4O2 2(5H)-Furanone furanone  
68 C5H12S 2-Butanethiol, 2-methyl- c1679090  
69 C2FCl3 fluorotrichloroethene c2fcl3  
70 SbCl5 Antimony pentachloride sbcl5  
71 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
72 C7H8 cycloheptatriene cht  
73 C7H8 Quadricyclane qucy  
74 C6H5SH Benzenethiol phsh  
75 C5H8O2 Acetylacetone acac  
76 C4H8O2S Sulfolane sulfolane  
77 CH(C2H3)3 trivinyl methane tvm  
78 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
79 CCl3CHCl2 pentachloroethane ccl3chcl2  
80 C8H16 cyclooctane cyclooct  
81 C4O4-- squarate dianion c4o4--  
82 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
83 IF7 Iodine heptafluoride if7  
84 C6H4F2 metadifluorobenzene mdfb  
85 Fe(CO)5 Iron pentacarbonyl ipc  
86 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
87 S2F10 disulphur decafluoride s2f10  
88 C18H12 Tetracene tetracene