return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Info on Results > Calculations Done > Method and basis set

List of which calculations are completed at M06-2X /3-21G*

Jump to calculations not yet done
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 3ΠC∞v
90 BH- boron monohydride anion 2ΠC∞v
91 BH- boron monohydride anion 4ΣC∞v
92 BH+ boron monohydride cation 2ΣC∞v
93 AlH aluminum monohydride 1ΣC∞v
94 AlH- aluminum monohydride anion 2ΠC∞v
95 AlH+ aluminum monohydride cation 2ΣC∞v
96 ScH Scandium monohydride 1ΣC∞v
97 ScH+ Scandium monohydride cation 2ΣC∞v
98 GaH Gallium monohydride 1ΣC∞v
99 GaH+ Gallium monohydride cation 2ΣC∞v
100 BH2 boron dihydride 2A1C2v
101 BH2- boron dihydride anion 3B1C2v
102 BH2- boron dihydride anion 1A1C2v
103 BH2+ Boron dihydride cation 1ΣgD∞h
104 AlH2 aluminum dihydride 2A1C2v
105 AlH2- aluminum dihydride anion 1A1C2v
106 AlH2+ aluminum dihydride cation 1ΣgD∞h
107 BH3 boron trihydride 1A1'D3h
108 BH3- boron trihydride anion 2A2"D3h
109 BH3- boron trihydride anion 2A1C3v
110 BH3+ boron trihydride cation 2E'D3h
111 BH3+ boron trihydride cation 2B2C2v
112 BH3+ boron trihydride cation  C2v
113 AlH3 aluminum trihydride 1A1'D3h
114 AlH3- aluminum trihydride anion 2A2"D3h
115 AlH3- aluminum trihydride anion  C3v
116 AlH3+ aluminum trihydride cation 2ED3h
117 AlH3+ aluminum trihydride cation 2A1C2v
118 ScH3 Scandium trihydride 1A1'D3h
119 ScH3 Scandium trihydride 1A1C3v
120 GaH3 Gallium trihydride 1A1'D3h
121 BH4 borohydride 2B2C2v
122 BH4- borohydride anion 1A1Td
123 AlH4- Aluminum tetrahydride anion 1A1Td
124 C Carbon atom 3P0Kh
125 C Carbon atom 3P1Kh
126 C- Carbon atom anion 4SKh
127 C- Carbon atom anion 2DKh
128 C+ Carbon atom cation 2PKh
129 Si Silicon atom 3PKh
130 Si Silicon atom 1SKh
131 Si- Silicon atom anion 4SKh
132 Si+ Silicon atom cation 2PKh
133 Ti Titanium atom 3FKh
134 Ti- Titanium atom anion 4FKh
135 Ti+ Titanium atom cation 2DKh
136 Ge Germanium atom 3PKh
137 Ge- Germanium anion 4SKh
138 Ge+ Germanium cation 2PKh
139 Sn Tin atom   
140 Sn+ Tin cation   
141 CH Methylidyne 2Π1/2C∞v
142 CH Methylidyne 4Σ-C∞v
143 CH- methylidyne anion 3ΣC∞v
144 CH+ Methylidyne cation 1ΣC∞v
145 SiH Silylidyne 2ΠC∞v
146 SiH- silicon monohydride anion 3ΣC∞v
147 SiH+ silicon monohydride cation 1ΣC∞v
148 GeH germylidene 2ΠC∞v
149 GeH+ Germaniun monohyrdide cation 1ΣC∞v
150 CH2 Methylene 3B1C2v
151 CH2 Methylene 3ΣGD∞h
152 CH2 Methylene 1A1C2v
153 CH2- methylene anion 2B1C2v
154 CH2+ methylene cation 2A1C2v
155 CH2+ methylene cation 2ΠD∞h
156 SiH2 silicon dihydride 1A1C2v
157 SiH2 silicon dihydride 3B1C2v
158 SiH2- silicon dihydride anion 2B1C2v
159 SiH2+ silicon dihydride cation 2A1C2v
160 GeH2 germylene 1A1C2v
161 GeH2- germylene anion 2B1C2v
162 CH3 Methyl radical 2A1D3h
163 CH3- methyl anion 1A1C3v
164 CH3+ methyl cation 1A1'D3h
165 SiH3 Silyl radical 2A1C3v
166 SiH3- Silyl anion 1A1C3v
167 SiH3+ Silyl cation 1A1'D3h
168 GeH3 Germyl radical 2A1C3v
169 GeH3+ germyl cation 1A1'D3h
170 CD4 methane-d4 1A1Td
171 CH2D2 methane-d2 1A1C2v
172 CH3D methane-d 1A1C3v
173 CH4 Methane 1A1Td
174 CH4- Methane anion 2A1Td
175 CH4- Methane anion 2A1C3v
176 CH4+ Methane cation 2B1C2v
177 CH4+ Methane cation 2T2Td
178 CH4+ Methane cation 2B2D2d
179 CHD3 methane-d3 1A1C3v
180 SiH2D2 silane-d2   
181 SiH4 Silane 1A1Td
182 SiH4+ Silane cation 2B1C2v
183 GeH4 Germane 1A1Td
184 SnH4 Stannane   
185 SiH5+ Silane, protonated   
186 N Nitrogen atom 4SKh
187 N Nitrogen atom 2DKh
188 N- Nitrogen atom anion 3SKh
189 N+ Nitrogen atom cation 3PKh
190 P Phosphorus atom 4SKh
191 P- Phosphorus atom anion 3PKh
192 P+ Phosphorus atom cation 3PKh
193 V Vanadium atom 4FKh
194 V+ Vanadium atom cation 5DKh
195 As Arsenic atomic 4SKh
196 As- Arsenic anion 3PKh
197 As+ Arsenic cation 3PKh
198 Sb Antimony atom   
199 NH Imidogen 3Σ-C∞v
200 NH Imidogen 1Σ+C∞v
201 NH- Imidogen anion 2ΠC∞v
202 NH+ imidogen cation 2ΠC∞v
203 PH phosphorus monohydride 3Σ-C∞v
204 PH phosphorus monohydride 1ΔC∞v
205 PH phosphorus monohydride 1Σ+C∞v
206 PH- phosphorus monohydride anion 2ΠC∞v
207 PH+ phosphorus monohydride cation 2ΠC∞v
208 AsH Arsenic monohydride 3ΣC∞v
209 AsH Arsenic monohydride 1ΣC∞v
210 AsH+ Arsenic monohydride cation 2ΠC∞v
211 SbH Antimony monohydride   
212 ND2 Amidogen-d2 2B1C2v
213 NH2 Amino radical 2B1C2v
214 NH2- amino anion 1A1C2v
215 NH2+ Amino cation 3B1C2v
216 NH2+ Amino cation 1A1C2v
217 PH2 Phosphino radical 2B1C2v
218 PH2- Phosphino anion 1A1C2v
219 PH2+ Phosphino cation 1A1C2v
220 AsH2 Arsenic dihydride 2A1C2v
221 AsH2+ Arsenic dihydride cation 1A1C2v
222 ND3 Ammonia-d3 1A1C3v
223 NH3 Ammonia 1A1C3v
224 NH3- Ammonia anion 2A1C3v
225 NH3+ ammonia cation 2A2"D3h
226 PH3 Phosphine 1A1C3v
227 PH3+ Phosphine cation 2A1C3v
228 AsH3 Arsine 1A1C3v
229 AsH3+ Arsine cation 2A1C3v
230 SbH3 Stibine   
231 AsH4+ Arsonium   
232 NH4 Ammonium radical   
233 NH4+ ammonium cation 1A1Td
234 PH4 Phosphoranyl radical   
235 PH4+ phosphonium cation   
236 O Oxygen atom 3SKh
237 O- Oxygen atom anion 2PKh
238 O+ Oxygen atom cation 4SKh
239 S Sulfur atom 3PKh
240 S Sulfur atom   
241 S- Sulfur atom anion 2PKh
242 S+ Sulfur atom cation 4SKh
243 Se Selenium atom 3PKh
244 Se- Selenium atom anion 2PKh
245 Se+ Selenium atom cation 4SKh
246 Te Tellurium atom   
247 Te+ Tellurium atom cation   
248 DO Hydroxyl-d 2ΠC∞v
249 OH Hydroxyl radical 2ΠC∞v
250 OH- hydroxide anion 1ΣC∞v
251 OH+ hydoxyl cation 3ΣC∞v
252 OH+ hydoxyl cation 3ΠC∞v
253 OH+ hydoxyl cation 1ΣC∞v
254 DS Mercapto-d 2ΠC∞v
255 HS Mercapto radical 2ΠC∞v
256 HS- mercapto anion 1ΣC∞v
257 HS+ sulfur monohydride cation 3ΣC∞v
258 HS+ sulfur monohydride cation 1ΠC∞v
259 CrH Chromium hydride 6ΣC∞v
260 CrH+ Chromium hydride cation 5ΣC∞v
261 HSe Selenium monohydride 2ΠC∞v
262 HSe- selenium monohydride anion 1ΣC∞v
263 HSe+ selenium monohydride cation 3ΣC∞v
264 HSe+ selenium monohydride cation 1ΣC∞v
265 TeH Telluryl radical   
266 D2O Deuterium oxide 1A1C2v
267 H2O Water 1A1C2v
268 H2O- water anion 2A1C2v
269 H2O- water anion 2A'Cs
270 H2O+ water cation 2B1C2v
271 HDO Water-d1 1A1C2v
272 D2S Hydrogen sulfide-d2 1A1C2v
273 H2S Hydrogen sulfide 1A1C2v
274 H2S- Hydrogen sulfide anion 2B2C2v
275 H2S- Hydrogen sulfide anion 2A'Cs
276 H2S+ Hydrogen sulfide cation 2B1C2v
277 H2Se Hydrogen selenide 1A1C2v
278 H2Se+ Hydrogen selenide cation 2B1C2v
279 H2Te Hydrogen Telluride   
280 H3O+ hydronium cation 1A1C3v
281 H3S+ Sulfonium cation 1A1C3v
282 H3Se+ Hydrogen Selenide, protonated 1A1C3v
283 F Fluorine atom 2PKh
284 F- Fluorine atom anion 1SKh
285 F+ Fluorine atom cation 3SKh
286 F+ Fluorine atom cation 1DKh
287 Cl Chlorine atom 2PKh
288 Cl- Chlorine atom anion 1SKh
289 Cl- Chlorine atom anion  Kh
290 Cl+ Chlorine atom cation 3PKh
291 Cl+ Chlorine atom cation 1DKh
292 Br Bromine atom 2PKh
293 Br- Bromine atom anion 1SKh
294 Br+ Bromine atom cation 3PKh
295 I Iodine atom 2PKh
296 I- Iodine atom anion 1SKh
297 I+ Iodine atom cation 3PKh
298 DF Hydrofluoric acid-d 1ΣC∞v
299 HF Hydrogen fluoride 1ΣC∞v
300 HF- hydrogen fluoride anion 2ΣC∞v
301 HF+ hydrogen fluoride cation 2ΠC∞v
302 DCl Hydrochloric acid-d 1ΣC∞v
303 HCl Hydrogen chloride 1ΣC∞v
304 HCl- hydrogen chloride anion 2ΣC∞v
305 HCl+ hydrogen chloride cation 2ΠC∞v
306 HBr hydrogen bromide 1ΣC∞v
307 HBr- hydrogen bromide anion 2ΣC∞v
308 HBr+ hydrogen bromide cation 2ΠC∞v
309 HI Hydrogen iodide 1ΣC∞v
310 H2F+ dihydrogen fluoride cation 1A1C2v
311 H2Cl+ dihydrogen monochloride cation 1A1C2v
312 H2Br+ protonated hydrogen bromide 2A1C2v
313 Ne Neon atom 1SKh
314 Ne Neon atom   
315 Ne- Neon atom anion 2SKh
316 Ne+ Neon atom cation 2PKh
317 Ar Argon atom 1SKh
318 Ar- Argon atom anion 2SKh
319 Ar+ Argon atom cation 2PKh
320 Fe Iron atom 5DKh
321 Kr Krypton atom 1SKh
322 Kr+ Krypton cation 2PKh
323 Xe Xenon atom 1SKh
324 HeLi+ Helium Lithium cation   
325 NeH neon hydrogen 2ΣC∞v
326 NeH+ neon hydrogen cation 1ΣC∞v
327 ArH+ Argon hydride cation 1ΣC∞v
328 KrH+ Protonated Krypton 1ΣC∞v
329 XeH+ Xenon, protonated 1ΣC∞v
330 H2Ar H2 Ar dimer 1ΣC∞v
331 Li2 Lithium diatomic 1ΣgD∞v
332 Li2 Lithium diatomic 3ΣuD∞v
333 Li2- lithium diatomic anion 2ΣuD∞h
334 Li2+ lithium diatomic cation 2ΣgD∞h
335 NaLi lithium sodium 1ΣC∞v
336 NaLi- lithium sodium anion 2ΣC∞v
337 NaLi+ lithium sodium cation 2ΣC∞v
338 LiK Lithium Potassium 1ΣC∞v
339 Na2 Sodium diatomic 1ΣgD∞h
340 Na2- sodium diatomic anion 2ΣuD∞h
341 Na2+ sodium diatomic cation 2ΣgD∞h
342 NaK Sodium Potassium 1ΣC∞v
343 NaK+ Sodium Potassium diatomic cation 1
344 K2 Potassium diatomic 1ΣgD∞h
345 Cu2 Copper diatomic 1ΣgD∞h
346 LiBe Lithium Beryllium 2ΣC∞v
347 LiMg Lithium magnesium 2ΣC∞v
348 NaBe Sodium Beryllium 2ΣC∞v
349 NaMg Sodium Magnesium 2ΣC∞v
350 Be2 Beryllium diatomic 1ΣgD∞h
351 Be2 Beryllium diatomic 3ΠgD∞h
352 Be2- Beryllium diatomic anion 2ΠuD∞h
353 Be2+ Beryllium diatomic cation 2ΣuD∞h
354 BeMg Beryllium Magnesium 1ΣC∞v
355 Mg2 Magnesium diatomic 1ΣgD∞h
356 Mg2- magnesium diatomic anion 2ΠUD∞h
357 Mg2+ magnesium diatomic cation 2ΣuD∞h
358 Ca2 Calcium diatomic 1ΣGD∞h
359 LiB Lithium boride 3ΠC∞v
360 LiAl Lithium Aluminum   
361 NaAl Sodium aluminum 1ΣC∞v
362 BeB Beryllium monoboride 2ΠC∞v
363 B2 Boron diatomic 3ΣgD∞h
364 B2 Boron diatomic 1ΣgD∞h
365 B2 Boron diatomic 5ΣuD∞h
366 B2- Boron diatomic anion 4ΣgD∞h
367 B2+ Boron diatomic cation 2ΠD∞h
368 BAl Boron Aluminum 3ΣC∞v
369 Al2 Aluminum diatomic 3ΣgD∞h
370 Al2 Aluminum diatomic 1ΣgD∞h
371 Al2 Aluminum diatomic 5ΣuD∞h
372 Al2- aluminum diatomic anion 4ΣgD∞h
373 Al2+ aluminum diatomic cation 2ΣgD∞h
374 BGa Boron Gallium 3ΣC∞v
375 AlGa Aluminum Gallium 3ΣC∞v
376 AlGa Aluminum Gallium 1ΣC∞v
377 Ga2 Gallium diatomic 3Piu 
378 HBBH Diborane(2) 3ΣGD∞h
379 LiBH4 Lithium borohydride 1A1C3v
380 B2H4 Diborane(4) D2d 1A1D2d
381 HBHHBH Diborane(4) C2V 1A1C2v
382 B2H6 Diborane 1AgD2h
383 B2H6+ Diborane cation   
384 Al2H6 dialane 1AGD2h
385 Ga2H6 digallane 1AGD2h
386 LiC Lithium Carbide 4ΣC∞v
387 BeC Beryllium Carbide 3Σ-C∞v
388 BeC Beryllium Carbide   
389 CaC Calcium monocarbide   
390 BC boron monocarbide 4Σ-C∞v
391 BC boron monocarbide 2ΠC∞v
392 BC- boron monocarbide anion 3ΠuC∞v
393 BC- boron monocarbide anion 1Σg+C∞v
394 BC+ boron monocarbide cation 3ΣC∞v
395 BC+ boron monocarbide cation 1ΣC∞v
396 AlC Aluminum carbide 4ΣC∞v
397 BSi Boron silicide 4ΣC∞v
398 BSi Boron silicide 2ΣC∞v
399 C2 Carbon diatomic 1Σg+D∞h
400 C2 Carbon diatomic 3ΠuD∞h
401 C2 Carbon diatomic 3Σg- 
402 C2 Carbon diatomic 1Πu 
403 C2- carbon diatomic anion 2ΣgD∞h
404 C2+ carbon diatomic cation 4ΣgD∞h
405 C2+ carbon diatomic cation 2ΠD∞h
406 SiC silicon monocarbide 3ΣC∞v
407 SiC silicon monocarbide 1ΣC∞v
408 SiC- silicon monocarbide anion 2ΣgC∞v
409 SiC+ silicon monocarbide cation 2ΠC∞v
410 Si2 Silicon diatomic 3ΣgD∞h
411 Si2 Silicon diatomic 1ΣgD∞h
412 Si2- silcon diatomic anion 2ΣgD∞h
413 Si2+ silcon diatomic cation 2ΠD∞h
414 GeC Germanium monocarbide 1ΣC∞v
415 GeC Germanium monocarbide   
416 SiGe Silicon Germanium   
417 Ge2 Germanium diatomic 3ΣgD∞h
418 Ge2 Germanium diatomic 1ΣGD∞h
419 C2H Ethynyl radical 2ΣC∞v
420 C2H- Ethynyl anion 1ΣC∞v
421 C2H+ Ethynyl cation 3ΠC∞v
422 C2H+ Ethynyl cation 1A'Cs
423 C2H+ Ethynyl cation 1ΣC∞v
424 ZnCH2 Zinc methylene 3B1C2v
425 ZnCH2 Zinc methylene 1A1C2v
426 ZnCH2 Zinc methylene 1A'Cs
427 C2H2 Acetylene 1ΣgD∞h
428 C2H2+ acetylene cation 2ΠuD∞h
429 C2H2+ acetylene cation   
430 CCH2 vinylidene 1A1C2v
431 CCH2 vinylidene 3B2C2v
432 H2CC- vinylidene anion   
433 HCCH- acetylene anion   
434 HCCH- acetylene anion   
435 Si2H2 disilyne   
436 Si2H2 disilyne   
437 Si2H2 disilyne   
438 Si2H2 disilyne   
439 CH3Li methyl lithium 1A1C3v
440 CuCH3 monomethyl copper 1A1C3v
441 ZnCH3 Zinc monomethyl 2A1C3v
442 CH2BH methyleneborane 1A1C2v
443 C2H3 vinyl 2A'Cs
444 C2H3- vinyl anion 1A'Cs
445 C2H3+ vinyl cation 1A1C2V bridging H
446 C2H3+ vinyl cation 1A1C2V HCCH2
447 C2H4 Ethylene 1AgD2h
448 C2H4- Ethylene anion 2B2gD2h
449 C2H4- Ethylene anion 2AgC2h
450 C2H4+ Ethylene cation 2B3uD2h
451 C2H4+ Ethylene cation 2B3D2
452 CH3CH methylmethylene 3A"Cs
453 CH2SiH2 silaethylene 1A1C2v
454 Si2H4 Disilene   
455 Si2H4 Disilene   
456 Si2H4 Disilene   
457 CH3BH2 methylborane 1A'Cs
458 C2H5 Ethyl radical 2A'Cs
459 C2H5- Ethyl anion 1A'Cs
460 C2H5+ Ethyl cation 1A1C2v
461 C2H5+ Ethyl cation 1A'Cs
462 C2H6 Ethane 1A1gD3d
463 C2H6 Ethane 1A1'D3h
464 C2H6+ ethane cation 2BgC2h
465 C2H6+ ethane cation 2AgCi
466 C2H6+ ethane cation 2A1gD3d
467 CH3SiH3 methyl silane 1A1C3
468 Si2H6 disilane 1EuD3d
469 GeH3CH3 methyl germane 1A1C3v
470 C2H7+ Ethane, protonated 1AC2
471 C2H7+ Ethane, protonated 1A1gD3d
472 LiN Lithium Nitride 3ΣC∞v
473 LiN Lithium Nitride 1ΣC∞v
474 LiN+ Lithium Nitride cation 4ΣC∞v
475 LiN+ Lithium Nitride cation 2ΠC∞v
476 LiP Lithium monophosphide   
477 LiP Lithium monophosphide   
478 BeN Beryllium mononitride 4ΣC∞v
479 BeN Beryllium mononitride 2ΠC∞v
480 BeN- Beryllium mononitride anion 1ΣC∞v
481 BeN+ Beryllium mononitride cation 3ΣC∞v
482 BeN+ Beryllium mononitride cation 1ΣC∞v
483 MgN Magnesium Nitride   
484 MgN Magnesium Nitride   
485 BN- boron nitride anion 2ΣC∞v
486 AlN- aluminum mononitride anion 2ΣC∞v
487 AlN+ aluminum mononitride cation 2ΠC∞v
488 BP Boron monophosphide 3ΠC∞v
489 BP Boron monophosphide 1ΣC∞v
490 AlP Aluminum monophosphide 3ΣC∞v
491 AlP Aluminum monophosphide 3ΠC∞v
492 AlP Aluminum monophosphide 1ΣC∞v
493 GaN Gallium mononitride 3ΠC∞v
494 GaN Gallium mononitride 1ΣC∞v
495 GaP Gallium monophosphide 3ΣC∞v
496 GaP Gallium monophosphide 1ΣC∞v
497 GaAs Gallium arsenide 3Π 
498 GaAs Gallium arsenide 1Σ 
499 BN boron nitride 3ΠC∞v
500 BN boron nitride 1ΣC∞v
501 BN+ boron nitride cation 2ΠC∞v
502 AlN Aluminum nitride 3ΠiC∞v
503 AlN Aluminum nitride 1ΣC∞v
504 CN Cyano radical 2ΣC∞v
505 CN- cyanide anion 1ΣC∞v
506 CN+ Cyano cation 1ΣC∞v
507 CP Carbon monophosphide 2ΣC∞v
508 CP- carbon monophosphide anion 1ΣC∞v
509 CP+ carbon monophosphide cation 3ΣC∞v
510 CP+ carbon monophosphide cation 1ΣC∞v
511 SiN Silicon nitride 2ΣC∞v
512 SiN- silicon mononitride anion 1ΣC∞v
513 SiN+ silicon mononitride cation 3ΠC∞v
514 SiP Silicon monophosphide 2ΠC∞v
515 SiP- Silicon monophosphide anion 1ΣC∞v
516 SiP+ Silicon monophosphide cation 3ΣC∞v
517 SiP+ Silicon monophosphide cation 1ΣC∞v
518 TiN Titanium mononitride 2ΣC∞v
519 N2 Nitrogen diatomic 1ΣgD∞h
520 N2 Nitrogen diatomic   
521 N2- nitrogen diatomic anion 2ΠgD∞h
522 N2+ diatomic nitrogen cation 2ΣgD∞h
523 PN Phosphorus mononitride 1ΣC∞v
524 PN- phosphorus nitride anion 2ΠC∞v
525 PN+ phosphorus nitride cation 2ΠC∞v
526 P2 Phosphorus diatomic 1ΣgD∞h
527 P2- phosphorus diatomic anion 2ΠgD∞h
528 P2+ phosphorus diatomic cation 2ΠUD∞h
529 AsN Arsenic mononitride 1ΣC∞v
530 AsP Arsenic monophosphide 1ΣC∞v
531 As2 Arsenic diatomic 1ΣgD∞h
532 HNB hydrogen nitrogen boron 2ΣC∞v
533 HNC hydrogen isocyanide 1ΣC∞v
534 HCN Hydrogen cyanide 1ΣC∞v
535 HCN- Hydrogen cyanide anion 2A'Cs
536 HCN+ hydrogen cyanide cation 2ΠC∞v
537 HNC+ hydrogen isocyanide cation   
538 HCP Phosphaethyne 1ΣC∞v
539 HCP+ Phosphaethyne cation   
540 NNH Dinitrogen monohydride 2A'Cs
541 NNH+ Dinitrogen monohydride cation 1ΣC∞v
542 HPO Hydrogen phosphorus oxide 1A'Cs
543 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
544 LiNH2 lithium amide   
545 HBNH Boranimine 1ΣC∞v
546 CNH2 Aminomethylidyne radical 2B2C2v
547 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
548 H2CN Dihydrogen cyanide radical 2B2C2v
549 H2CN+ hydrocyanonium cation 1A1C2v
550 HCNH methyleneazane 2A'CS cis
551 HCNH methyleneazane 2A'CS trans
552 HCNH+ N-protonated HCN 1ΣC∞v
553 H2NN Isodiazene   
554 N2H2 (E)-diazene 1AgC2h
555 N2H2 (Z)-Diazene 1A1C2v
556 N2H2+ trans-diazene cation 2AGC2h
557 CH2NH Methanimine 1A'Cs
558 CH2NH+ Methanimine cation   
559 CHNH2 aminomethylene   
560 CHNH2+ Aminocarbene cation   
561 CH2PH Phosphaethene 1A'Cs
562 BH2NH2 Boranamine   
563 CH2NH2+ methyleneamine cation 1A1C2v
564 N2H4 Hydrazine 1AC2
565 N2H4+ hydrazine cation 2AGC2h
566 P2H4 Diphosphine 1AC2
567 CH3NH2 methyl amine 1A'Cs
568 CH3NH2+ methyl amine cation 2A'Cs
569 CH3PH2 Methyl phosphine 1A'Cs
570 SiH3NH2 Silane, amino   
571 N2H5+ protonated hydrazine 1A'Cs
572 BH3PH3 borane phosphine   
573 BH3NH3 borane ammonia 1A1C3v
574 CH3NH3 methyl ammonium radical 2A1C3v
575 CH3NH3+ protonated methylamine 1A1C3v
576 CH3PH3+ methyl phosphine, protonated 1A1C3v
577 NH3NH3 Ammonia Dimer 1AgC2h
578 NH3NH3 Ammonia Dimer 1A'Cs
579 N2H7+ ammonia ammonium dimer   
580 LiO lithium oxide 2ΣC∞v
581 LiO- lithium oxide anion 1ΣC∞v
582 LiO- lithium oxide anion 3ΣC∞v
583 LiO+ lithium oxide cation 3ΣC∞v
584 LiO+ lithium oxide cation 1ΣC∞v
585 LiS Lithium monosulfide 2ΠC∞v
586 LiS+ Lithium sulfide cation 3ΣC∞v
587 NaO sodium monoxide 2ΣC∞v
588 NaO- sodium oxide anion 1ΣC∞v
589 NaO+ sodium oxide cation 3ΣC∞v
590 KO Potassium monoxide 2ΣC∞v
591 KO+ Potassium monoxide cation 3ΣC∞v
592 NaS Sodium sulfide 2ΠC∞v
593 CuO Copper Monoxide 2ΠC∞v
594 LiSe Lithium monoselenide   
595 BeO beryllium oxide 1ΣC∞v
596 BeO- Beryllium monoxide anion 2ΣC∞v
597 BeO+ Beryllium monoxide cation 2ΠC∞v
598 BeS beryllium sulfide 1ΣC∞v
599 MgO magnesium oxide 1Σ+C∞v
600 MgO- magnesium oxide anion 2ΣC∞v
601 MgO+ magnesium oxide cation 2ΠC∞v
602 CaO Calcium monoxide 1ΣC∞v
603 MgS magnesium sulfide 1ΣC∞v
604 MgS- magnesium sulfide anion 2ΣC∞v
605 MgS+ magnesium sulfide cation 2ΠC∞v
606 CaS Calcium sulfide 1ΣC∞v
607 ZnO zinc monoxide 1ΣC∞v
608 ZnS Zinc sulfide 1Σ+C∞v
609 ZnS Zinc sulfide 3ΠC∞v
610 BeS- Beryllium monosulfide anion 2ΣC∞v
611 BeS+ Beryllium monosulfide cation 2ΠC∞v
612 BO boron monoxide 2ΣC∞v
613 BO- boron monoxide anion 1ΣC∞v
614 AlO Aluminum monoxide 2ΣC∞v
615 AlO- Aluminum monoxide anion 1ΣC∞v
616 AlO+ aluminum monoxide cation 1ΣC∞v
617 BS boron sulfide 2ΣC∞v
618 BS- boron monosulfide anion 1ΣC∞v
619 BS+ boron monosulfide cation 1ΣC∞v
620 AlS Aluminum sulfide 2ΣC∞v
621 AlS- aluminum monosulfide anion 1ΣC∞v
622 AlS+ aluminum monosulfide cation 1ΣC∞v
623 ScO Scandium monoxide 2ΣC∞v
624 GaO Gallium monoxide 2ΣC∞v
625 GaS Gallium monosulfide   
626 BO+ boron monoxide cation 1ΣC∞v
627 CO Carbon monoxide 1ΣC∞v
628 CO Carbon monoxide 3ΠC∞v
629 CO- carbon monoxide anion 2ΠC∞v
630 CO+ carbon monoxide cation 2ΣC∞v
631 CS carbon monosulfide 1ΣC∞v
632 CS- carbon monosulfide anion 2ΠC∞v
633 CS+ carbon monosulfide cation 2ΣC∞v
634 SiO Silicon monoxide 1ΣC∞v
635 SiO- silicon monoxide anion 2ΠC∞v
636 SiO+ silicon monoxide cation 2ΣC∞v
637 SiS silicon monosulfide 1ΣC∞v
638 SiS- silicon monosulfide anion 2ΠC∞v
639 SiS+ silicon monosulfide cation 2ΣC∞v
640 TiO Titanium monoxide 3ΔC∞v
641 CSe Carbon monoselenide 1ΣC∞v
642 CSe- Carbon monoselenide anion 2ΠC∞v
643 CSe+ Carbon monoselenide cation 2ΣC∞v
644 GeO Germanium monoxide 1ΣC∞v
645 GeO+ Germanium monoxide cation 2ΣC∞v
646 GeS Germanium monosulfide 1ΣC∞v
647 SiSe Silicon Monoselenide   
648 SiSe+ Silicon Monoselenide cation   
649 GeSe Germanium monoselenide   
650 NO Nitric oxide 2ΠC∞v
651 NO- nitric oxide anion 3ΣC∞v
652 NO- nitric oxide anion 1ΔC∞v
653 NO+ nitric oxide cation 1ΣC∞v
654 NS Mononitrogen monosulfide 2ΠC∞v
655 NS- nitrogen sulfide anion 3ΣC∞v
656 NS- nitrogen sulfide anion 1ΣC∞v
657 NS+ nitrogen sulfide cation 1ΣC∞v
658 PO Phosphorus monoxide 2ΠC∞v
659 PO- phosphorus monoxide anion 3ΣC∞v
660 PO+ phosphorus monoxide cation 1ΣC∞v
661 PS phosphorus sulfide 2ΣC∞v
662 PS- phosphorus monosulfide anion 3ΣC∞v
663 PS- phosphorus monosulfide anion 1ΣC∞v
664 PS+ phosphorus monosulfide cation 1ΣC∞v
665 VO Vanadium monoxide 4Σ- 
666 AsO Arsenic monoxide 2ΠC∞v
667 NSe Nitrogen monoselenide 2ΠC∞v
668 AsS Arsenic monosulfide 2ΠC∞v
669 PSe Phosphorus monoselenide 2ΠC∞v
670 AsSe Arsenic monoselenide 2ΠC∞v
671 O2 Oxygen diatomic 3ΣgD∞h
672 O2 Oxygen diatomic 1ΔgD∞h
673 O2 Oxygen diatomic 1Σu-D∞h
674 O2- oxygen diatomic anion 2ΠD∞h
675 O2-- dioxygen dianion   
676 O2+ diatomic oxygen cation 2ΠgD∞h
677 SO Sulfur monoxide 3ΣC∞v
678 SO Sulfur monoxide 1ΣC∞v
679 SO- sulfur monoxide anion 2ΠC∞v
680 SO+ sulfur monoxide cation 2ΠC∞v
681 S2 Sulfur diatomic 3ΣgD∞h
682 S2 Sulfur diatomic 1ΣD∞h
683 S2- sulfur diatomic anion 2ΠD∞h
684 S2+ sulfur diatomic cation 2ΠD∞h
685 SeO Selenium monoxide 3ΣC∞v
686 SeO Selenium monoxide 1?C∞v
687 SeO- selenium monoxide anion 2ΠC∞v
688 SeO+ selenium monoxide cation 2ΠC∞v
689 SeS Selenium monosulfide 3ΣC∞v
690 SeS- selenium monosulfide anion 2ΠC∞v
691 SeS+ selenium monosulfide cation 2ΠC∞v
692 TeO Tellurium monoxide   
693 Se2 Selenium diatomic 3ΣgD∞h
694 Se2 Selenium diatomic 1Σg+D∞h
695 Se2- selenium diatomic anion 2ΠD∞h
696 Se2+ selenium diatomic cation 2ΠgD∞h
697 Te2 Tellurium diatomic   
698 LiOH lithium hydroxide 1ΣC∞v
699 NaOH sodium hydroxide 1ΣC∞v
700 KOH Potassium hydroxide 1ΣC∞v
701 BeOH beryllium monohydroxide 2A'Cs
702 BeOH beryllium monohydroxide 2ΣC∞v
703 MgOH magnesium hydroxide 2A'Cs
704 CaOH Calcium monohydroxide 2Σ+C∞v
705 HBO Boron hydride oxide 1ΣC∞v
706 HBS hydrogen boron sulfide 1ΣC∞v
707 COH Hydroxymethylidyne   
708 COH+ Carbon Monoxide, protonated 1ΣC∞v
709 HCO Formyl radical 2A'Cs
710 HCO- formyl anion 1A'Cs
711 HCO+ Formyl cation 1ΣC∞v
712 HCS Thioformyl radical 2A'Cs
713 HCS Thioformyl radical 2ΠC∞v
714 HCS- Thioformyl anion 1A'Cs
715 HCS- Thioformyl anion 3A"Cs
716 HCS+ Thioformyl cation 1ΣC∞v
717 HNO Nitrosyl hydride 1A'Cs
718 HNO- Nitrosyl hydride anion 2A"Cs
719 HNO+ Nitrosyl hydride cation 2A'Cs
720 NOH Hydroxyimidogen 3A"Cs
721 NOH+ O-protonated nitric oxide 2A'Cs
722 HNS Sulfur imide 1A'Cs
723 HNS- Sulfur imide anion 2ACs
724 HO2 Hydroperoxy radical 2A"Cs
725 HO2 Hydroperoxy radical 2ΠC∞v
726 HO2- Hydroperoxy anion 1A'Cs
727 HO2+ Hydroperoxy cation 3A"Cs
728 HO2+ Hydroperoxy cation 3ΣC∞v
729 HO2+ Hydroperoxy cation 1A'Cs
730 HSO+ Sulfur Monoxide, S-protonated   
731 SOH Sulfur Hydroxide   
732 SOH+ Sulfur Monoxide, protonated   
733 HS2 Thiosulfeno radical 2A"Cs
734 H2CO Formaldehyde 1A1C2v
735 H2CO- formaldehyde anion 2A'Cs
736 H2CO- formaldehyde anion   
737 H2CO+ formaldehyde cation 2B2C2v
738 HOCH hydroxycarbene 1A'CS trans
739 HOCH hydroxycarbene 1A'CS cis
740 H2CS Thioformaldehyde 1A1C2v
741 H2CS- thioformaldehyde anion   
742 H2CS- thioformaldehyde anion   
743 H2CS+ thioformaldehyde cation 2B2C2v
744 H2CSe Selenoformaldehyde   
745 H2NO nitroxide 2B1C2v
746 H2NO nitroxide 2A'Cs
747 H2O2 Hydrogen peroxide 1AC2
748 H2O2 Hydrogen peroxide 1AgC2h
749 H2O2+ Hydrogen peroxide cation 2BgC2h
750 H2O2+ Hydrogen peroxide cation 2A1C2v
751 H2OO water oxide   
752 HOSH hydrogen thioperoxide   
753 H2S2 Disulfane 1AC2
754 H2S2+ hydrogen disulfide cation 2BgC2h
755 H2Se2 hydrogen diselenide   
756 CH2OH Hydroxymethyl radical 2AC1
757 CH2OH+ hydroxymethyl cation 1A'Cs
758 CH3O Methoxy radical 2A'C1
759 CH3O- methoxy anion 1A1C3v
760 CH3O+ Methoxy cation 3A1C3v
761 CH3S thiomethoxy 2A'C3v
762 H2CSH+ Thioformaldehyde, protonated 1A'Cs
763 NH2OH hydroxylamine 1A'Cs
764 NH2OH+ Hydroxylamine cation   
765 NH3O Ammonia Oxide 1A1C3v
766 H2POH Phosphinous acid 1A1'CS trans
767 H2POH Phosphinous acid 1A1'CS cis
768 H3PO Phosphine oxide 1A1C3v
769 NH2SH Thiohydroxylamine   
770 NH2SH Thiohydroxylamine   
771 NH3S sulfidoazane   
772 H3O2+ hydrogen peroxide, protonated 1A'Cs
773 CH3OH Methyl alcohol 1A'Cs
774 CH3OH- Methyl alcohol anion 2A'Cs
775 CH3OH- Methyl alcohol anion 2A'CS eclipsed
776 CH3OH+ Methyl alcohol cation 2A"Cs
777 CH3OH+ Methyl alcohol cation 2AC1
778 CH3SH Methanethiol 1A'Cs
779 CH3SH+ Methanethiol cation 2A"Cs
780 SiH3OH silanol   
781 CH3SeH Methane selenol 1A'Cs
782 NH2OH2+ protonated hydroxylamine   
783 NH3OH+ N-protonated hydroxylamine   
784 H2OH2O water dimer 1A'Cs
785 CH3OH2+ Methanol, protonated 1A'Cs
786 CH3SH2+ protonated methylsulfide 1A'Cs
787 H2ONH3 Water Ammonia Dimer 1A'C1
788 H5O2+ Dihydroxonium ion 1AC2
789 LiF lithium fluoride 1ΣC∞v
790 LiCl lithium chloride 1ΣC∞v
791 LiCl- lithium chloride anion 2ΣC∞v
792 LiCl+ lithium chloride cation 2ΠC∞v
793 NaF sodium fluoride 1ΣC∞v
794 NaF- sodium fluoride anion 2ΣC∞v
795 NaF+ sodium fluoride cation 2ΣC∞v
796 KF Potassium Fluoride 1ΣC∞v
797 NaCl Sodium Chloride 1ΣC∞v
798 NaCl- sodium chloride anion 2ΣC∞v
799 NaCl+ sodium chloride cation 2ΠC∞v
800 KCl Potassium Chloride 1ΣC∞v
801 CuF Copper monofluoride 1ΣC∞v
802 LiBr Lithium Bromide 1ΣC∞v
803 LiBr- lithium bromide anion 2ΣC∞v
804 LiBr+ lithium bromide cation 2ΠC∞v
805 CuCl Copper monochloride 1ΣC∞v
806 NaBr Sodium Bromide 1ΣC∞v
807 NaBr- sodium bromide anion 2ΣC∞v
808 NaBr+ sodium bromide cation 2ΠC∞v
809 KBr Potassium Bromide 1ΣC∞v
810 LiI Lithium Iodide   
811 NaI Sodium Iodide   
812 LiF- lithium fluoride anion 2ΣC∞v
813 LiF+ lithium fluoride cation 2ΠC∞v
814 BeF Beryllium monofluoride 2ΣC∞v
815 BeF- Beryllium monofluoride anion 1ΣC∞v
816 BeF+ Beryllium monofluoride cation 1ΣC∞v
817 BeCl beryllium monochloride 2ΣC∞v
818 MgF Magnesium monofluoride 2ΣC∞v
819 MgF- magnesium fluoride anion 1ΣC∞v
820 MgF+ magnesium fluoride cation 1ΣC∞v
821 CaF Calcium monofluoride 2ΣC∞v
822 MgCl magnesium monochloride 2ΣC∞v
823 MgCl- magnesium monochloride anion 1ΣC∞v
824 MgCl+ magnesium monochloride cation 1ΣC∞v
825 CaCl calcium monochloride 2ΣC∞v
826 TiCl Titanium Monochloride 4ΣC∞v
827 ZnF Zinc monofluoride 2ΣC∞v
828 ZnF- Zinc monofluoride anion 1ΣC∞v
829 ZnCl Zinc monochloride 2ΣC∞v
830 CaBr Calcium monobromide   
831 BeCl- beryllium monochloride anion 1ΣC∞v
832 BeCl+ beryllium monochloride cation 1ΣC∞v
833 BF Boron monofluoride 1ΣC∞v
834 BF- Boron monofluoride anion 2ΠC∞v
835 BF+ Boron monofluoride cation 2ΣC∞v
836 AlF Aluminum monofluoride 1Σ+C∞v
837 AlF- Aluminum monofluoride anion 2ΠC∞v
838 AlF+ Aluminum monofluoride cation 2ΣC∞v
839 BCl boron monochloride 1ΣC∞v
840 BCl- boron monochloride anion 2ΠC∞v
841 BCl+ boron monochloride cation 2ΣC∞v
842 AlCl Aluminum monochloride 1ΣC∞v
843 AlCl- aluminum monochloride anion 2ΠC∞v
844 AlCl+ aluminum monochloride cation 2ΣC∞v
845 ScF Scandium monofluoride 1ΣC∞v
846 ScF Scandium monofluoride 3ΔC∞v
847 BBr Boron monobromide 1ΣC∞v
848 GaF Gallium monofluoride 1ΣC∞v
849 GaF+ Gallium monofluoride cation 2ΣC∞v
850 AlBr Aluminum monobromide   
851 GaCl Gallium monochloride 1ΣGC∞v
852 GaCl+ Gallium monochloride cation 2ΣC∞v
853 AlI Aluminum monoiodide   
854 GaBr Gallium monobromide   
855 CF Fluoromethylidyne 2ΠC∞v
856 CF- carbon monofluoride anion 3ΣC∞v
857 CF- carbon monofluoride anion 1ΣC∞v
858 CF+ carbon monofluoride cation 1ΣC∞v
859 CCl carbon monochloride 2ΠC∞v
860 CCl- carbon monochloride anion 3ΣC∞v
861 CCl+ carbon monochloride cation 1ΣC∞v
862 SiF silicon monofluoride 2ΠC∞v
863 SiF- silicon monofluoride anion 3ΣC∞v
864 SiF- silicon monofluoride anion 1ΣC∞v
865 SiF+ silicon monofluoride cation 1ΣC∞v
866 SiCl Clorosilylidyne 2ΠC∞v
867 SiCl- silicon monochloride anion 3ΣC∞v
868 SiCl+ silicon monochloride cation 1ΣC∞v
869 CBr Carbon monobromide 2ΠC∞v
870 GeF Germanium monofluoride 2ΠC∞v
871 GeF+ Germanium monofluoride cation 1ΣC∞v
872 GeCl Germanium monochloride 2ΠC∞v
873 GeCl+ Germanium monochloride cation   
874 SiBr Silicon monobromide 2ΠC∞v
875 SiBr+ Silicon monobromide cation   
876 NF nitrogen fluoride 3ΣC∞v
877 NF nitrogen fluoride 1ΣC∞v
878 NF- nitrogen monofluorine anion 2ΠC∞v
879 NF+ nitrogen monofluoirde cation 2ΠC∞v
880 NCl nitrogen monochloride 3ΣC∞v
881 NCl nitrogen monochloride 1ΣC∞v
882 NCl- nitrogen monochloride anion 2ΠC∞v
883 NCl+ nitrogen monochloride cation 2ΠC∞v
884 PF phosphorus monofluoride 3ΣC∞v
885 PF phosphorus monofluoride 1ΔC∞v
886 PF phosphorus monofluoride 1ΣC∞v
887 PF- phosphorus monofluoride anion 2ΠC∞v
888 PF+ phosphorus monofluoride cation 2ΠC∞v
889 PCl phosphorus chloride 3ΣC∞v
890 PCl phosphorus chloride 1ΣC∞v
891 PCl- phosphorus monochloride anion 2ΠC∞v
892 PCl+ phosphorus monochloride cation 2ΠC∞v
893 AsF Arsenic monofluoride 3ΣC∞v
894 AsF Arsenic monofluoride 1ΔC∞v
895 AsF Arsenic monofluoride 1ΣC∞v
896 NBr nitrogen monobromide 3Σ-C∞v
897 AsCl Arsenic monochloride 3ΣC∞v
898 PBr Phosphorus monobromide   
899 FO Oxygen monofluoride 2ΠC∞v
900 FO- flourine oxide anion 1ΣC∞v
901 FO+ fluorine monoxide cation 3ΣC∞v
902 ClO Monochlorine monoxide 2ΠC∞v
903 ClO- chlorine monoxide anion 1ΣC∞v
904 ClO+ chlorine monoxide cation 3ΣC∞v
905 ClO+ chlorine monoxide cation 1ΣC∞v
906 SF Monosulfur monofluoride 2ΠC∞v
907 SF- sulfur monofluoride anion 1ΣC∞v
908 SF+ sulfur monofluoride cation 3ΣC∞v
909 SF+ sulfur monofluoride cation 1ΣC∞v
910 SCl sulfur monochloride 2ΠC∞v
911 SCl- sulfur monochloride anion 1ΣC∞v
912 SCl+ sulfur monochloride cation 3ΣgC∞v
913 SCl+ sulfur monochloride cation 1ΣC∞v
914 BrO Bromine monoxide 2ΠC∞v
915 BrO- Bromine monoxide anion 1ΣC∞v
916 BrO+ Bromine monoxide cation   
917 SeF Selenium monofluoride 2ΠC∞v
918 SBr Sulfur monobromide radical   
919 SBr+ Sulfur monobromide cation   
920 SeCl Selenium monochloride 2ΠC∞v
921 SeBr Selenium monobromide   
922 BrCl Bromine monochloride 1ΣC∞v
923 F2 Fluorine diatomic 1ΣgD∞h
924 F2- flourine diatomic anion 2ΣuD∞h
925 F2+ flourine diatomic cation 2ΠgD∞h
926 ClF Chlorine monofluoride 1Σ+C∞v
927 ClF- clorine monofluoride anion 2ΣC∞v
928 ClF+ clorine monofluoride cation 2ΠC∞v
929 Cl2 Chlorine diatomic 1ΣgD∞h
930 Cl2- chlorine diatomic anion 2ΣuD∞h
931 Cl2+ chlorine diatomic cation 2ΠgD∞h
932 BrF Bromine monofluoride 1ΣC∞v
933 BrF- bromine fluoride anion 2ΣC∞v
934 BrF+ bromine fluoride cation 2ΠC∞v
935 BrCl- bromine chloride anion 2ΣC∞v
936 BrCl+ bromine chloride cation 2ΠC∞v
937 IF Iodine monofluoride 1ΣC∞v
938 Br2 Bromine diatomic 1ΣgD∞h
939 Br2- bromine diatomic anion 2ΣuD∞h
940 Br2+ bromine diatomic cation 2ΠgD∞h
941 ICl Iodine monochloride 1ΣC∞v
942 IBr Iodine monobromide 1ΣC∞v
943 I2 Iodine diatomic 1ΣgD∞h
944 I2+ Iodine diatomic cation 2ΠgD∞v
945 HCF Fluoromethylene 1A'Cs
946 HCF Fluoromethylene 3A"Cs
947 HCCl Chloromethylene 1A'Cs
948 HCCl Chloromethylene 3A"Cs
949 HCCl Chloromethylene 3ΣC∞v
950 HSiF fluorosilylene   
951 HSiCl Chlorosilylene   
952 HSiBr monobromosilylene   
953 CHBr bromomethylene 1A'Cs
954 CHBr bromomethylene 3A"Cs
955 HOF Hypofluorous acid 1A'Cs
956 DOCl Hypochlorous acid-d 1A'Cs
957 HOCl hypochlorous acid 1A'Cs
958 HOCl+ hypochlorous acid cation   
959 HOBr Hypobromous acid 1A'Cs
960 HOBr+ Hypobromous acid cation 2A"Cs
961 HOI Hypoiodous acid   
962 F2H+ Fluorine, protonated 1A'Cs
963 FHF Hydrogen difluoride 2ΠD∞h
964 FHF- Hydrogen difluoride anion 1ΣgD∞h
965 ClFH+ Chlorine fluoride, F-protonated   
966 FClH+ Chlorine fluoride, Cl-protonated   
967 Cl2H+ Chlorine, protonated 1A'Cs
968 CH2Br bromomethyl radical 2A'Cs
969 CH2Br bromomethyl radical   
970 CH2F fluoromethyl radical 2ACs
971 CH2F+ fluoromethyl cation   
972 CH2Cl+ chloromethyl cation   
973 CH2Cl chloromethyl radical 2A'Cs
974 CH2Cl chloromethyl radical 2B1C2v
975 NH2F monofluoroamine 1A'Cs
976 NH2Cl chloramine 1A'Cs
977 H2F2 Hydrogen fluoride dimer 1AgCs
978 CH3F+ methyl fluoride cation   
979 CD3F methylfluoride-d3 1A1C3v
980 CH3F Methyl fluoride 1A1C3v
981 CD3Cl methyl chloride d3 1A1C3v
982 CH3Cl Methyl chloride 1A1C3v
983 CH3Cl+ Methyl chloride cation   
984 SiH3F monofluorosilane 1A1C3v
985 SiH3Cl chlorosilane 1A1C1
986 CH3Br methyl bromide 1A1C3v
987 GeH3F monofluorogermane   
988 GeH3Cl monochlorogermane   
989 SiH3Br bromosilane 1A1C3v
990 CH3I methyl iodide 1A1C3v
991 SiH3I Silyl Iodide   
992 NH3Cl+ protonated monochloroammonia   
993 CH3ClH+ methyl chloride, protonated   
994 NH4Cl Ammonium chloride   
995 LiNe+ Lithium Neon cation   
996 Ne2 Neon diatomic 1ΣgD∞h
997 Ne2+ Neon diatomic cation 2ΣuD∞h
998 Ar2 Argon diatomic 1SgD∞h
999 Ar2+ Argon diatomic cation 2ΣuD∞h
1000 Li3 Lithium trimer 2B2C2v
1001 Li3+ Lithium trimer cation 1A1'D3h
1002 C3 carbon trimer 1ΣgD∞h
1003 C3 carbon trimer 1A1C2v
1004 C3+ carbon trimer cation 2ΣuD∞h
1005 C3+ carbon trimer cation 2B2C2v
1006 SiC2 Silicon dicarbide   
1007 C3H3 cyclopropenyl radical 2A'Cs
1008 C3H3 Propargyl radical 2B1Cs
1009 C3H3- Propargyl anion 1A'Cs
1010 C3H3- Propargyl anion 1A1C2v
1011 C3H3+ cyclopropenyl cation 1A1D3h
1012 C3H3+ Propargyl cation 1A1C2v
1013 C3H4 cyclopropene 1A1C2v
1014 CH2CCH2 allene 1A1D2d
1015 CH3CCH propyne 1A'C3v
1016 C3H5 Allyl radical 2A2C2v
1017 C3H5 Allyl radical 2A"Cs
1018 C3H5+ Allyl cation 1A1C2v
1019 CH3CHCH 1-propenyl radical 2A'Cs
1020 Zn(CH3)2 dimethyl zinc 1A1'D3h
1021 Zn(CH3)2 dimethyl zinc 1A1GD3d
1022 Zn(CH3)2 dimethyl zinc 1A1C2v
1023 C3H6 Cyclopropane 1A1'D3h
1024 CH2CHCH3 Propene 1A'Cs
1025 C3H7 n-Propyl radical 2A"C1
1026 C3H7+ cyclopropane, protonated   
1027 CH3CHCH3 Isopropyl radical 2AC2
1028 CH3CHCH3+ Isopropyl cation 1AC2
1029 C3H8 Propane 1A1C2v
1030 SiH2(CH3)2 dimethylsilane 1A1C2v
1031 Si3H8 trisilane   
1032 LiCN lithium cyanide 1ΣC*V LiCN
1033 LiCN lithium cyanide 1A'Cs
1034 LiCN lithium cyanide 1ΣC*V LiNC
1035 NaCN Sodium Cyanide 1ΣC∞v
1036 NaCN Sodium Cyanide 1ACs
1037 NaCN Sodium Cyanide 1ΣC∞v
1038 KCN Potassium cyanide 1ΣC∞v
1039 KCN Potassium cyanide 1ΣC∞v
1040 KCN Potassium cyanide 1A'Cs
1041 CuCN Copper cyanide 1ΣC∞v
1042 CuCN Copper cyanide 3ΠCs
1043 ZnCN Zinc monocyanide 2ΣC∞v
1044 ZnNC Zinc isocyanide 2ΣC∞v
1045 AlCN Aluminum monocyanide   
1046 AlNC Aluminum isocyanide   
1047 CN2 3H-Diazirin-3-ylidene 1A1C2v
1048 CNN Diazocarbene   
1049 NCN Cyanoimidogen 3ΣgD∞h
1050 NCN Cyanoimidogen 1ΣgD∞h
1051 N3 azide radical 2ΠgD∞h
1052 N3- azide anion 1ΣGD∞h
1053 N3+ azide cation 3ΣgD∞h
1054 N3+ azide cation 3ΣC∞v
1055 HCCN cyanomethylene 3A"Cs
1056 HCCN cyanomethylene 3ΣC∞v
1057 HCCN cyanomethylene   
1058 HN3 hydrogen azide 1A'Cs
1059 HN3+ Hydrazoic acid cation   
1060 HNCNH diiminomethane 1AC2
1061 CH2N2 diazirine 1A1C2v
1062 CH2NN diazomethane 1A1C2v
1063 NH2CN cyanamide 1A'Cs
1064 NH2CN cyanamide 1A1C2v
1065 HNNNH+ 1,2-Triazadienium   
1066 NH2NN+ hydrazoic acid, protonated   
1067 CH3CN Acetonitrile 1A1C3v
1068 CH3CN- acetonitrile anion 2EC3v
1069 CH3CN- acetonitrile anion 2A'Cs
1070 CH3CN+ Acetonitrile cation 2EC3v
1071 CH3CN+ Acetonitrile cation 2A"Cs
1072 CH3NC methyl isocyanide 1A1C3v
1073 CHNCH2 2H-Azirine   
1074 CHNHCH 1H-Azirine   
1075 H2CCNH Ethenimine   
1076 H2CNCH methyleneaminomethylene   
1077 HCCNH2 Ethynamine   
1078 HCNCH2+ 2H-Azirine cation   
1079 HNCNH2+ diiminomethane, protonated 1A'Cs
1080 NCNH3+ Cyanamide, protonated 1A1C3v
1081 NH2CNH+ cyanamide, cn protonated   
1082 NH3CN+ cyanamide, amine protonated   
1083 CH2CHNH vinylazine 2A"CS cis
1084 CH2CHNH vinylazine 2A"CS trans
1085 CH3CHN methylmethaniminyl radical 2A'Cs
1086 NHCHNH2 aminomethanimine 1AC1
1087 C2H5N Aziridine 1A'C1
1088 CH2CHNH2 aminoethene 1AC1
1089 CH2NCH3 N-methylmethanimine 1A'Cs
1090 CH3CHNH ethanimine 1A'CS NH up
1091 CH3CHNH ethanimine 1A'CS NH down
1092 C2H5NH+ Protonated Aziridine 1A1C2v
1093 C2H6N+ aziridine, protonated 1A1C2v
1094 NH2CH2NH2 diaminomethane 1A1C2v
1095 NH2CH2NH2 diaminomethane 1AC2
1096 CH3CH2NH2 Ethylamine 1A'Cs
1097 CH3CH2NH2 Ethylamine   
1098 CH3NHCH3 Dimethylamine 1A'Cs
1099 CH3PHCH3 dimethylphosphine 1A'Cs
1100 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1101 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1102 Li2O dilithium oxide 1ΣgD∞h
1103 Li2O+ dilithium oxide cation 2ΠD∞h
1104 Li2S dilithium sulfide 1ΣGD∞h
1105 Li2S dilithium sulfide 1A1C2v
1106 Na2O disodium monoxide 1ΣgLinear
1107 Na2O disodium monoxide 1A1C2v
1108 Na2S Sodium sulfide   
1109 Na2S Sodium sulfide   
1110 LiO2 Lithium dioxide   
1111 NaO2 Sodium superoxide   
1112 CCO Dicarbon monoxide 3ΣC∞v
1113 CCO Dicarbon monoxide 1ΠC∞v
1114 CNO- fulminate 1ΣC∞v
1115 NCO isocyanato radical 2ΠC∞v
1116 NCO- cyanate 1ΣC∞v
1117 SCN thiocyanato radical 2ΠC∞v
1118 SCN- thiocyanide anion 1ΣC∞v
1119 BO2 Boron dioxide 2A'D∞h
1120 BO2- Boron dioxide anion 1ΣgD∞h
1121 BO2+ Boron dioxide cation 3ΣgD∞h
1122 BO2+ Boron dioxide cation 1ΠgD∞h
1123 N2O Nitrous oxide 1ΣC∞v
1124 N2O- Nitrous oxide anion 2A'Cs
1125 N2O+ Nitrous oxide cation 2ΠC∞v
1126 NNS Nitrogen sulfide 1ΣC∞v
1127 PPO Phosphorus oxide phosphide 1ΣC∞v
1128 CO2 Carbon dioxide 1ΣgD∞h
1129 CO2- Carbon dioxide anion 2A1C2v
1130 CO2- Carbon dioxide anion 2ΠuD∞h
1131 CO2+ Carbon dioxide cation 2ΠgD∞h
1132 CO2+ Carbon dioxide cation 2ΠC∞v
1133 OCS Carbonyl sulfide 1ΣC∞v
1134 OCS+ Carbonyl sulfide cation 2ΠC∞v
1135 SiO2 silicon dioxide 1ΣgD∞h
1136 CS2 Carbon disulfide 1ΣgD∞h
1137 CS2- Carbon disulfide anion 2A1C2v
1138 CS2+ Carbon disulfide cation 2ΠD∞h
1139 TiO2 Titanium dioxide 1A1C2v
1140 SiS2 Silicon disulfide 1ΣGD∞h
1141 GeO2 Germanium dioxide 1ΣgD∞h
1142 OCSe Carbonyl selenide 1ΣC∞v
1143 SCSe Carbon sulfide selenide   
1144 GeS2 Germanium disulfide 1ΣGD∞h
1145 CSe2 Carbon diselenide 1A1D∞h
1146 SCTe Carbon sulfide Telluride   
1147 NO2 Nitrogen dioxide 2A1C2v
1148 NO2- Nitrogen dioxide anion 1A1C2v
1149 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1150 NSO sulfinyl amidogen   
1151 PO2 Phosphorus dioxide 2A1C2v
1152 PO2- Phosphorus dioxide anion 1A1C2v
1153 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1154 SNO Nitrogen oxide sulfide   
1155 AsO2 Aresenic dioxide 2A1C2v
1156 O3 Ozone 1A1Cs
1157 O3- Ozone anion 2B1C2v
1158 O3- Ozone anion  Cs
1159 O3+ Ozone cation 2A1C2v
1160 SO2 Sulfur dioxide 1A1C2v
1161 SO2- Sulfur dioxide anion 2B1C2v
1162 SO2+ Sulfur dioxide cation 2A1C2v
1163 SSO Disulfur monoxide 1A'Cs
1164 S3 Sulfur trimer 1A1C2v
1165 S3 Sulfur trimer   
1166 S3- Sulfur trimer anion 2B1C2v
1167 S3+ Sulfur trimer cation 2B2C2v
1168 SeO2 Selenium dioxide 1A1C2v
1169 SeO2+ Selenium dioxide cation 2A1C2v
1170 TeO2 Tellurium Dioxide   
1171 HCCO ketenyl radical 2ΠC∞v
1172 HCCO ketenyl radical 2A"Cs
1173 HCNO fulminic acid 1ΣC∞v
1174 HCNO fulminic acid 1A'Cs
1175 HNCO Isocyanic acid 1A'Cs
1176 HOCN cyanic acid 1A'Cs
1177 HNCS Isothiocyanic acid   
1178 HNCS Isothiocyanic acid   
1179 HSCN thiocyanic acid 1A'Cs
1180 HCO2- formate anion 1A1C2v
1181 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1182 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1183 HCOO formate neutral radical 2A'Cs
1184 HOCO Hydrocarboxyl radical 1A'cis
1185 HOCO Hydrocarboxyl radical 1A'trans
1186 HOCO+ Hydrocarboxyl cation 1A'Cs
1187 HNO2 Nitrous acid 1A'Cs
1188 HNO2+ nitrous acid cation 2A'Cs
1189 O3H+ protonated ozone 1A'Cs
1190 O3H+ protonated ozone   
1191 SO2H+ protonated sulfur dioxide 1A'Cs
1192 C2H2O Oxirene 1A1C2v
1193 CH2CO Ketene 1A1C2v
1194 CH2CO+ Ketene cation 2B1C2v
1195 HCCOH ethynol 1A'Cs
1196 CH2CS Thioketene   
1197 Be(OH)2 Beryllium hydroxide   
1198 Be(OH)2 Beryllium hydroxide   
1199 Be(OH)2 Beryllium hydroxide   
1200 Mg(OH)2 Magnesium dihydroxide 1AgC2h
1201 Mg(OH)2 Magnesium dihydroxide 1AC2
1202 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1203 NH2NO Nitrosamide 1AC1
1204 CH2O2 Dioxirane 1A1C2v
1205 H2COO Dioxymethyl radical 2A'Cs
1206 H2COO+ dioxymethyl cation 2A'Cs
1207 HCOOH Formic acid 1A'Cs
1208 HCOOH Formic acid   
1209 H2O3 Hydrogen trioxide 1AC2
1210 HSSSH trisulfane 1AC2
1211 HSSSH trisulfane 1A'Cs
1212 NaOCH3 Sodium methoxide 1A1C3v
1213 CH2BOH hydroxy(methylene)borane 1A'Cs
1214 BH3CO Borane carbonyl 1A1C3v
1215 CH3BO Borane, methyloxo- 1A1C3v
1216 CH2CHO Vinyloxy radical 2A"Cs
1217 CH2COH+ ketene, protonated   
1218 CH3CO Acetyl radical 2A'Cs
1219 CH3CO- Acetyl anion 1A'Cs
1220 CH3CO+ acetyl cation 1A1C3v
1221 CH2NOH formaldoxime 1A'Cs
1222 CH3NO nitrosomethane 1A'Cs
1223 CHONH2 formamide 1A'Planar
1224 CHONH2 formamide 1ANon-Planar
1225 CNOH3 1,2-oxaziridine 1AC1
1226 HOCHNH hydroxymethylimine 1A'CS H all up
1227 HOCHNH hydroxymethylimine 1A'CS OH down
1228 HOCHNH hydroxymethylimine 1A'CS CH up
1229 CHSNH2 thioformamide   
1230 NHCHSH Methanimidothioic acid   
1231 CH2OOH CH2OOH radical 2AC1
1232 CH3OO methylperoxy radical 2A"Cs
1233 CH3OO- methylperoxy anion 1A'Cs
1234 CH3OO- methylperoxy anion 1A'Cs
1235 CH3OO+ methylperoxy cation 1A'Cs
1236 CH3OO+ methylperoxy cation 1A'CS eclipsed
1237 C2H4O Ethylene oxide 1A1C2v
1238 C2H4O+ ethylene oxide cation   
1239 CH2CHOH ethenol 1A'Cs
1240 CH3CHO Acetaldehyde 1A'Cs
1241 CH3CHO+ acetaldehyde cation   
1242 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1243 C2H4S Thiirane 1A1C2v
1244 CH2CHSH Ethenethiol   
1245 CH3CHS Thioacetaldehyde 1A'C1
1246 H2CONH2+ protonated formamide 1A'Cs
1247 NH2CHOH+ Formamide, O-protonated   
1248 CH2(OH)2 methanediol 1AC2
1249 CH3OOH Methyl peroxide 1AC1
1250 CH3SSH Hydrogen methyl disulfide   
1251 HSCH2SH Methanedithiol   
1252 H2OH2CO water formaldehyde dimer 1AC1
1253 C2H4OH+ ethylene oxide, protonated 1A'Cs
1254 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1255 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1256 CH3CH2O Ethoxy radical 2A'Cs
1257 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1258 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1259 CH3OCH2 methoxymethyl radical 2AC1
1260 NH2CH2OH aminomethanol   
1261 CH3CH2OH Ethanol 1A'Cs
1262 CH3OCH3 Dimethyl ether 1A1C2v
1263 CH3CH2SH ethanethiol 1A'Cs
1264 CH3CH2SH ethanethiol 1AC1
1265 CH3SCH3 Dimethyl sulfide 1A1C2v
1266 CH3SCH3+ dimethyl sulfide cation   
1267 CH3SeCH3 dimethylselenide 1A1C2v
1268 CH3OHH2O methanol water dimer 1A'C1
1269 H2OCH3OH water methanol dimer 1AC1
1270 CuF2 Copper difluoride 2ΠgD∞h
1271 ZnF2 Zinc difluoride 1ΣGD∞h
1272 ZnF2 Zinc difluoride 1A1C2v
1273 CNF iso cyanogen fluoride 1ΣC∞v
1274 FCN Cyanogen fluoride 1ΣC∞v
1275 ClCN chlorocyanogen 1ΣC∞v
1276 BrCN Cyanogen bromide 1ΣC∞v
1277 ICN Cyanogen iodide 1ΣC∞v
1278 FBO Boron monofluoride monoxide   
1279 BeF2 Beryllium fluoride 1ΣgD∞h
1280 MgF2 Magnesium fluoride 1ΣgD∞h
1281 BeCl2 Beryllium chloride 1ΣgD∞h
1282 MgCl2 Magnesium dichloride 1ΣgC2v
1283 CaCl2 Calcium Chloride 1ΣgD∞h
1284 ZnCl2 Zinc dichloride 1ΣGD∞h
1285 ZnCl2 Zinc dichloride 1A1C2v
1286 BeBr2 Beryllium bromide   
1287 CaBr2 Calcium dibromide   
1288 CaF2 Calcium difluoride 1ΣgC2v
1289 FCO Carbonyl fluoride 2A'Cs
1290 FCO+ Carbonyl fluoride cation 1ΣC∞v
1291 ClCO carbonyl monochloride 2A'Cs
1292 ClCO carbonyl monochloride 2ΣC∞v
1293 BF2 Boron difluoride radical 2A1C2v
1294 FNO Nitrosyl fluoride 1A'Cs
1295 ClNO Nitrosyl chloride 1A'Cs
1296 FNS Thionitrosyl fluoride 1A'Cs
1297 FSN Thiazyl fluoride 1A'Cs
1298 OPCl Phosphorus oxychloride   
1299 BrNO Nitrosyl bromide 1A'Cs
1300 INO Nitrosyl iodide 1A'Cs
1301 CF2 Difluoromethylene 1A1D∞h
1302 CF2 Difluoromethylene 3B1C2v
1303 CF2- Difluoromethylene anion 2B1C2v
1304 CF2+ Difluoromethylene cation 2A1C2v
1305 CFCl chlorofluoromethylene 1A'Cs
1306 SiF2 Silicon difluoride 1A1C2v
1307 SiF2 Silicon difluoride 3B1C2v
1308 SiF2+ Silicon difluoride cation 2A1C2v
1309 CCl2 dichloromethylene 1A1C2v
1310 CCl2- dichloromethylene anion 2B1C2v
1311 CCl2+ dichloromethylene cation 2A1C2v
1312 SiCl2 Dichlorosilylene 1A1C2v
1313 GeF2 Germanium difluoride 1A1C2v
1314 GeCl2 Germanium dichloride 1A1C2v
1315 CBr2 dibromomethylene 1A1C2v
1316 CBr2 dibromomethylene 3B1C2v
1317 FOO Dioxygen monofluoride radical 2A"Cs
1318 FOO+ Fluorine dioxide cation   
1319 ClOO chloroperoxy radical 2A"Cs
1320 ClOO+ chloroperoxy cation 1A'Cs
1321 OClO Chlorine dioxide 2B1D∞h
1322 OClO- Chlorine dioxide anion 1A'Cs
1323 OClO+ Chlorine dioxide cation 1A1C2v
1324 ClSO Sulfur chloride oxide 2A"Cs
1325 ClS2 Sulfur chloride 2A"Cs
1326 BrOO Bromine dioxide   
1327 OBrO Bromine dioxide radical 2B1C2v
1328 NF2 Difluoroamino radical 2B1C2v
1329 NF2+ Difluoroamino cation 1A1C2v
1330 PF2 Phosphorus difluoride   
1331 PF2+ Phosphorus difluoride cation   
1332 FClO chlorosyl fluoride 1A'Cs
1333 F2O Difluorine monoxide 1A1C2v
1334 ClOF Chlorine hypofluorite 1A'Cs
1335 SF2 sulfur difluoride 1A1C2v
1336 SF2- sulfur difluoride anion 2A'Cs
1337 SF2- sulfur difluoride anion 2ΠD∞h
1338 SF2+ sulfur difluoride cation 2B1C2v
1339 Cl2O Dichlorine monoxide 1A1C2v
1340 SCl2 Sulfur dichloride 1A1C2v
1341 SeF2 Selenium difluoride   
1342 BrOCl Bromine hypochlorite 1A'Cs
1343 SeCl2 Selenium Dichloride   
1344 SBr2 Sulfur dibromide   
1345 SeBr2 Selenium dibromide   
1346 BrOBr Bromine oxide 1A1C2v
1347 F3- trifluoride anion 1ΣgD∞h
1348 F3- trifluoride anion 1ΣC∞v
1349 Cl3- trichloride anion 1ΣgD∞h
1350 Br3- tribromide anion   
1351 I3- triiodide   
1352 SFCl Sulfur chloride fluoride   
1353 HCCF Fluoroacetylene 1ΣC∞v
1354 HCCF+ fluoroacetylene cation 2ΠC∞v
1355 HCCCl Chloroacetylene 1ΣC∞v
1356 HCCBr bromoacetylene 1ΣC∞v
1357 HFCO formyl fluoride 1A'Cs
1358 HFCO+ formyl fluoride cation 2A'Cs
1359 COHCl Formyl chloride 1A'Cs
1360 COHBr Formyl bromide 1A'Cs
1361 BHF2 Difluoroborane 1A1C2v
1362 BHCl2 Borane, dichloro- 1A1C2v
1363 CHCl2 dichloromethyl radical 2B1C2v
1364 CHCl2 dichloromethyl radical 2A'Cs
1365 CHF2 difluoromethyl radical 2ACs
1366 CHF2+ difluoromethyl cation   
1367 CHFCl Chlorofluoromethyl radical   
1368 CHFCl+ Chlorofluoromethyl cation   
1369 CHCl2+ dichloromethyl cation   
1370 CHBr2 dibromomethyl radical   
1371 HOClO Chlorous acid 1AC1
1372 HOClO Chlorous acid 1A'Cs
1373 NHF2 difluoramine   
1374 NHCl2 dichloroamine   
1375 CH2F2 Methane, difluoro- 1A1C2v
1376 CH2FCl fluorochloromethane 1A'Cs
1377 SiH2F2 difluorosilane   
1378 CH2Cl2 Methylene chloride 1A1C2v
1379 CH2BrF Methane, bromofluoro- 1A'Cs
1380 CH2BrCl Methane, bromochloro- 1A'Cs
1381 CH2FI fluoroiodomethane   
1382 CH2Br2 dibromomethane 1A1C2v
1383 CH2ClI chloroiodomethane   
1384 CH2BrI bromoiodomethane   
1385 CH2I2 Diiodomethane   
1386 SiH2Cl2 dichlorosilane 1A1C2v
1387 CH3MgBr Methyl Magnesium Bromide   
1388 CH2CHF Ethene, fluoro- 1A'Cs
1389 CH2CHF+ fluoroethene cation 2A"Cs
1390 C2H3Cl Ethene, chloro- 1A'Cs
1391 C2H3Br vinyl bromide 1A'Cs
1392 C2H3I Vinyl iodide   
1393 CH2FOH fluoromethanol   
1394 CH3OCl methyl hypochlorite 1A'Cs
1395 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1396 CHClCH3 1-chloroethyl radical 2AC1
1397 C2H5F fluoroethane 1A'Cs
1398 CH3CH2Cl Ethyl chloride 1A'Cs
1399 C2H5Br Ethyl bromide 1A'Cs
1400 KrF2 Krypton difluoride 1ΣGD∞h
1401 XeF2 Xenon difluoride   
1402 B4H10 Tetraborane(10) 1A1C2v
1403 C4 Carbon tetramer 3ΣgD∞h
1404 C4 Carbon tetramer   
1405 C4+ Carbon tetramer cation 2ΠgD∞h
1406 C4H2 Diacetylene 1ΣgD∞h
1407 C4H2+ diacetlyene cation 2ΠgD∞h
1408 C2H3CCH 1-Buten-3-yne 1A'C1
1409 C4H4 cyclobutadiene 1AgD2h
1410 C4H4 cyclobutadiene 1A1gD4h
1411 C4H4 Tetrahedrane   
1412 H2CCCCH2 Butatriene 1AgD2h
1413 C4H6 1-Methylcyclopropene 1AC1
1414 C4H6 Cyclobutene 1A1C2v
1415 C4H6 Methylenecyclopropane 1A1C2v
1416 CH2CCHCH3 1,2-Butadiene 1A'C1
1417 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1418 CH2CHCHCH2 1,3-Butadiene 1AC2
1419 CH3CCCH3 2-Butyne 1A1'D3h
1420 CHCCH2CH3 1-Butyne 1A'Cs
1421 CH3CHCHCH2 methylallyl radical 2A"Cs
1422 C4H8 methylcyclopropane 1A'Cs
1423 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1424 CH2CHCH2CH3 1-Butene 1AC1
1425 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1426 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1427 Al(CH3)3 trimethyl aluminum 1A'C3h
1428 C(CH3)3 Tert-butyl radical 2A"C3v
1429 CH2CH(CH3)2 Isobutyl radical 2A'C1
1430 CH3CHCH2CH3 2-Butyl radical 1AC1
1431 CH3CH(CH3)CH3 Isobutane 1A1C3v
1432 CH3CH2CH2CH3 Butane 1AgAnti
1433 CH3CH2CH2CH3 Butane 1AGauche
1434 SiH(CH3)3 trimethylsilane 1A1C3v
1435 Li3N trilithium nitride 1A'D3h
1436 Li3N trilithium nitride 1A1C3v
1437 C2N2 Cyanogen 1ΣgD∞h
1438 C2N2+ Cyanogen cation 2ΠgD∞h
1439 P4 Phosphorus tetramer 1A1Td
1440 As4 Arsenic tetramer 1A1Td
1441 HCCCN Cyanoacetylene 1ΣC∞v
1442 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1443 H2CNCN cyanamide, methylene   
1444 HNCCNH Ethenediimine   
1445 C3H3N acrylonitrile 1A'Cs
1446 C3H3N+ acrylonitrile cation 2A"Cs
1447 CH3N3 methyl azide 1A'Cs
1448 NH2CCNH2 Diaminoacetylene 1AC2
1449 NH2CCNH2 Diaminoacetylene 1A1D2d
1450 NH2CH2CN Aminoacetonitrile 1A'Cs
1451 CH3NHN2+ methyl azide, protonated 1AC1
1452 C2H5CN ethyl cyanide 1A'Cs
1453 CH5N3 Guanidine 1AC1
1454 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1455 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1456 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1AC2
1457 H2NCHCHNH2 diaminoethylene   
1458 CH6N3+ guanidinium 1A1'D3h
1459 CH6N3+ guanidinium 1A1D3
1460 C3H7N Cyclopropylamine 1A'C1
1461 CH7N3 triaminomethane   
1462 C4H8 cyclobutane 1A1D2d
1463 C2H8N2 Ethylenediamine 1AgC2h
1464 CH3NHNHCH3 dimethyl hydrazine 1AC2
1465 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1466 N(CH3)3 Trimethylamine 1A1C3v
1467 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1468 P(CH3)3 trimethylphosphine 1A1C3v
1469 N(SiH3)3 trisilylamine   
1470 As(CH3)3 trimethyl arsine 1A1C3v
1471 (CH3)3NH+ protonated trimethyl amine   
1472 C3H7NH3+ n-propylamine, protonated 1A'Cs
1473 K2O2 dipotassium dioxide   
1474 C3O Tricarbon monoxide 1ΣC∞v
1475 B2O2 Diboron dioxide 1ΣgD∞h
1476 ONNO NO dimer 1Agtrans C2H
1477 ONNO NO dimer 1A1cis C2V
1478 S2N2 Disulfur dinitride 1AGD2h
1479 CO3 Carbon trioxide 1A1C2v
1480 CO3-- carbonate 1A1'D3h
1481 CS3-- Carbonotrithioate   
1482 NO3 Nitrogen trioxide 2A1'all bonds equal
1483 NO3 Nitrogen trioxide 2B2one short, two long
1484 NO3 Nitrogen trioxide 2B2one long, two short
1485 NO3- nitrate anion 1A1'D3h
1486 NO3+ nitrogen trioxide cation 1A1C2v
1487 NO3+ nitrogen trioxide cation 1A1'D3h
1488 SO3 Sulfur trioxide 1A1'D3h
1489 SO3- Sulfur trioxide anion 2A1pyramidal
1490 SO3- Sulfur trioxide anion 2A2"planar
1491 SO3-- Sulfate dianion   
1492 SO3+ Sulfur trioxide cation 2A2'D3h
1493 SeO3 selenium trioxide 1A1'D3h
1494 SeO3 selenium trioxide 1A1C2v
1495 S4 Sulfur tetramer   
1496 S4 Sulfur tetramer   
1497 S4 Sulfur tetramer   
1498 TeO3 Tellurium trioxide   
1499 HCO3- bicarbonate anion 1A'Cs
1500 HNO3 Nitric acid 1A'Cs
1501 HSO3 Hydroxysulfonyl radical 2AC1
1502 NH2NO2 nitramide 1A'Cs
1503 C3H2O Propadienal   
1504 C3H2O Propadienal   
1505 C2H2O2 Ethanedial 1AgC2h
1506 C2H2O2+ Ethanedial cation 2AGC2h
1507 H2CO3 Carbonic acid 1A1C2v
1508 H2NO3+ Nitric Acid, Protonated 1A1C2v
1509 H2SO3 Sulfurous acid 1A'Cs
1510 H2SO3 Sulfurous acid 1A'Cs
1511 C2H3NO Nitrosoethylene   
1512 CH3NCO methylisocyante   
1513 HOCH2CN cyanomethanol   
1514 CH3COO- acetate anion  offset. at
1515 CH3NO2 Methane, nitro- 1A'Cs
1516 CH3ONO Methyl nitrite 1A'C1
1517 NH2COOH Carbamic acid 1A'Cs
1518 NH2COOH Carbamic acid 1AC1
1519 H3BO3 Boric acid 1A'C3h
1520 H3AlO3 Aluminum hydroxide   
1521 H3CO3+ carbonic acid, protonated 1A'C3h
1522 C3H4O 2-Propyn-1-ol 1A'Cs
1523 C3H4O allenol 1A'Cs
1524 C3H4O Cyclopropanone 1A1C2v
1525 C3H4O Methylketene 1A'Cs
1526 CH2CHCHO Acrolein 1A'Cs
1527 CH2CHCHO Acrolein   
1528 NH2CONH2 Urea 1AC2
1529 NH2CONH2 Urea 1A'Cs
1530 NH2CONH2+ Urea cation 2A2C2
1531 NH2CSNH2 Thiourea 1AC2
1532 C2H4O2 1,3-dioxetane 1AgD2h
1533 C2H4O2 1,3-dioxetane  C2v
1534 CH3COOH Acetic acid 1A'Cs
1535 CH3OCHO methyl formate 1A'Cs
1536 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1537 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1538 NH3COOH+ protonated Carbamic acid 1A'Cs
1539 H2OHCOOH Water formic acid dimer 1 1AC1
1540 H2OHCOOH Water formic acid dimer 2 1AC1
1541 HCOOHH2O Formic acid water dimer 1AC1
1542 HOCH2OOH hydroxy methyl peroxide 1AC1
1543 CH3COCH2 Acetonyl radical 2A"Cs
1544 CH2C(OH)NH2 1-amino vinyl alchohol   
1545 CH3C(OH)=NH Ethaninidic acid   
1546 CH3CHNOH Acetaldoxime 1A'CS trans
1547 CH3CHNOH Acetaldoxime 1A'CS cis
1548 CH3CONH2 Acetamide 1A'C1
1549 HCONHCH3 N-methylformamide 1A'CS cis
1550 HCONHCH3 N-methylformamide 1A'CS trans
1551 CH3CSNH2 Ethanethioamide   
1552 CH5N2O+ urea, N-protonated 1A'Cs
1553 H2NCOHNH2+ urea, protonated 1A'Cs
1554 C2H5OO ethylperoxy radical 2A'Cs
1555 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1556 C3H5OH Cyclopropanol 1AC1
1557 C3H6O 2-Propen-1-ol 1AC1
1558 C3H6O 2-Propen-1-ol 1A'Cs
1559 C3H6O Acetone enol 1A'Cs
1560 C3H6O Oxetane 1A1C2v
1561 C3H6O Oxetane 1A'Cs
1562 C3H6O Propylene oxide 1AC1
1563 CH3CH2CHO Propanal 1A'Cs
1564 CH3COCH3 Acetone 1A1C2v
1565 CH3COCH3 Acetone 1AC2
1566 CH3COCH3 Acetone 3A"Cs
1567 CH3COCH3- acetone anion 2A'Cs
1568 C3H6S Thietane 1A'Cs
1569 C3H6S Thiirane, methyl- 1AC1
1570 CH3CSCH3 Thioacetone 1A1C2v
1571 C2H6O2 1,2-Ethanediol 1AgC2h
1572 CH3OOCH3 dimethylperoxide 1AgC2h
1573 CH3OOCH3 dimethylperoxide 1AC2
1574 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1575 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1576 CH3SSCH3 Disulfide, dimethyl 1AC2
1577 HOCH2CH2NH2 monoethanolamine 1A'Cs
1578 HOCH2CH2NH2 monoethanolamine 1AC1 OH out
1579 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1580 C3H7OH 1-Propanol 1A'Cs
1581 C3H7OH 1-Propanol   
1582 CH3CHOHCH3 Isopropyl alcohol 1AC1
1583 CH3OC2H5 Ethane, methoxy- 1A'Cs
1584 C3H7SH 1-Propanethiol 1A'Cs
1585 CH3CHSHCH3 2-Propanethiol 1A'Cs
1586 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1587 H2OCH3OCH3 water dimethylether dimer 1AC1
1588 Li2F2 Lithium fluoride dimer   
1589 Na2Cl2 Disodium dichloride 1AgC2h
1590 C2F2 difluoroacetylene 1ΣgD∞h
1591 C2Cl2 dichloroacetylene 1ΣgC2h
1592 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1593 FNO2 Nitryl fluoride 1A1C2v
1594 FONO Nitrosyl hypofluorite 1A'CS cis
1595 ClNO2 Nitryl chloride 1A1C2v
1596 ClONO chlorine nitrite 1A'CS cis
1597 BrONO Bromine nitrite 1A'CS trans
1598 BrONO Bromine nitrite 1A'CS cis
1599 N2F2 (Z)-Difluorodiazene 1A1C2v
1600 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1601 CF2O Carbonic difluoride 1A1C2v
1602 CF2O+ Carbonic difluoride cation   
1603 COFCl Carbonic chloride fluoride 1A'Cs
1604 CCl2O Phosgene 1A1C2v
1605 Cl2CS Thiophosgene 1A1C2v
1606 COBr2 Carbonic dibromide 1A1C2v
1607 BF3 Borane, trifluoro- 1A'D3h
1608 BF3- Borane, trifluoro- anion 2A1D3h
1609 BF3- Borane, trifluoro- anion 2A1C3v
1610 BF3+ boron trifluoride cation 2A2'D3h
1611 BF3+ boron trifluoride cation 2B2C2v
1612 BF3+ boron trifluoride cation   
1613 AlF3 Aluminum trifluoride 1A1'D3h
1614 BClF2 Chlorodifluoroborane   
1615 AlF2Cl Aluminum chloride difluoride 1A1C2v
1616 ScF3 Scandium trifluoride 1A1'D3h
1617 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1618 BCl3 Borane, trichloro- 1A1'D3h
1619 BCl3+ Boron Trichloride cation   
1620 GaF3 Gallium trifluoride 1A1'D3h
1621 AlCl3 Aluminum trichloride 1A1'D3h
1622 GaCl3 Gallium trichloride 1A1'D3h
1623 BBr3 Boron tribromide 1A1'D3h
1624 ClO3- chlorate anion 1A1C3v
1625 CF3 Trifluoromethyl radical 2A1C3v
1626 CF3- Trifluoromethyl anion 1A1C3v
1627 CF3+ Trifluoromethyl cation 1A1'D3h
1628 CF2Cl difluorochloromethyl radical   
1629 SiF3 Silicon trifluoride radical 2A1C3v
1630 SiF3+ Silicon trifluoride cation 1A1'D3h
1631 CFCl2 dichlorofluoromethyl radical   
1632 CCl3 Trichloromethyl radical 2A1C3
1633 CCl3- Trichloromethyl anion 1A1C3v
1634 CCl3+ Trichloromethyl cation 1A1'D3h
1635 SiCl3 trichlorosilyl radical 2A1C3v
1636 SiCl3+ trichlorosilyl cation 1A1'D3h
1637 CBr3 tribromomethyl radical   
1638 FOOF Perfluoroperoxide 1AC2
1639 ClO2F Chloryl fluoride 1A'Cs
1640 F2SO Thionyl Fluoride 1A'Cs
1641 ClOOCl Dichlorine dioxide 1AC2
1642 FSSF Difluorodisulfane 1AC2
1643 S2F2 Thio-thionyl fluoride 1A'Cs
1644 SOCl2 thionyl chloride 1A'Cs
1645 SSCl2 Thiothionyl chloride   
1646 SeOCl2 selenium oxychloride 1A'Cs
1647 NF3 Nitrogen trifluoride 1A1C3v
1648 NF3- Nitrogen trifluoride anion 2A1C3v
1649 NF3- Nitrogen trifluoride anion 2ACs
1650 NF3+ Nitrogen trifluoride cation 2A1C3v
1651 PF3 Phosphorus trifluoride 1A1C3v
1652 NCl3 nitrogen trichloride 1A1C3v
1653 AsF3 Arsenic trifluoride 1A1C3v
1654 PCl3 Phosphorus trichloride 1A1C3v
1655 SbF3 Antimony Trifluoride   
1656 AsCl3 Arsenous trichloride 1A1C3v
1657 SbCl3 Antimony Trichloride   
1658 NBr3 Nitrogen Tribromide 1A1C3v
1659 PBr3 Phosphorus tribromide 1A1C3v
1660 NI3 Nitrogen triiodide   
1661 PI3 Phosphorus triiodide   
1662 ClSSCl Disulfur dichloride 1AC2
1663 SF3 Sulfur trifluoride 2A'Cs
1664 SF3 Sulfur trifluoride 2B1C2v
1665 ClF3 Chlorine trifluoride 1A1'D3h
1666 ClF3 Chlorine trifluoride 1A1C2v
1667 BrF3 Bromine trifluoride 1A1C2v
1668 IF3 iodone trifluoride   
1669 HClO3 Chloric Acid 1A'Cs
1670 HClO3 Chloric Acid 1AC1
1671 CHF3 Methane, trifluoro- 1A1C3v
1672 CHF2Cl difluorochloromethane 1A'Cs
1673 SiHF3 trifluorosilane   
1674 CHFCl2 fluorodichloromethane 1A'Cs
1675 CDCl3 trichloromethane-d 1A1C3v
1676 CHCl3 Chloroform 1A1C3v
1677 CHBrF2 Methane, bromodifluoro- 1A'Cs
1678 SiHCl3 Trichlorosilane 1A1C3v
1679 CHFClBr fluorochlorobromomethane 1AC1
1680 CHBrCl2 Methane, bromodichloro- 1A'Cs
1681 CHF2I difluoroiodomethane   
1682 CHBr2F dibromofluoromethane   
1683 CHFClI fluorochloroiodomethane   
1684 CHClBr2 Methane, dibromochloro- 1A'Cs
1685 CHBr3 bromoform 1A1C3v
1686 NF3H+ protonated nitrogen trifluoride 1A1C3v
1687 AsF3H+ Arsenic trifluoride, protonated   
1688 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1689 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1690 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1691 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1692 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1693 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1694 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1695 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1696 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1697 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1698 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1699 CH3COF Acetyl fluoride 1A'NULL
1700 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1701 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1702 CH3COCl Acetyl Chloride 1A'Cs
1703 C2H4F2 1,2-difluoroethane 1AgC2H anti
1704 C2H4F2 1,2-difluoroethane 1AC2 gauche
1705 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1706 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1707 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1708 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1709 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1710 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1711 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1712 CH2BrCH2Cl 1-bromo-2-chloroethane   
1713 CH2BrCH2Cl 1-bromo-2-chloroethane   
1714 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1715 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1716 CH2CHCH2F Allyl Fluoride   
1717 CH2CHCH2F Allyl Fluoride   
1718 CH3CHCHF trans-1-Fluoro-1-propene   
1719 C3H5Cl 1-Propene, 3-chloro- 1AC1
1720 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1721 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1722 CH2FCH2OH 2-fluoroethanol   
1723 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1724 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1725 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1726 CH2FCH2CH3 1-Fluoropropane   
1727 CH3CHFCH3 2-Fluoropropane 1A'Cs
1728 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1729 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1730 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1731 CH3CH2CH2Br n-propyl bromide 1A'Cs
1732 CH3CHBrCH3 i-propyl bromide 1A'Cs
1733 B5H9 pentaborane9   
1734 C5H4 pentatetraene   
1735 C5H5 cyclopentadienyl radical 2E1"D5h
1736 C5H5 cyclopentadienyl radical 2B1C2v
1737 C5H5- cylopentadienyl anion 1A1'D5h
1738 C5H6 1,3-Cyclopentadiene 1A1C2v
1739 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1740 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1741 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1742 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1743 C5H6 Cyclopropylacetylene 1A'C1
1744 C5H6 Propellane 1A1D3h
1745 C5H7 1,3-pentadienyl radical 2B1C2v
1746 C5H7 cyclopentenyl radical 2A2C2v
1747 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1748 C5H8 1,2-Pentadiene 1A'C1
1749 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1750 C5H8 1,3-Pentadiene, (E)- 1A'C1
1751 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1752 C5H8 1,4-Pentadiene 1AC2
1753 C5H8 1-pentyne 1A'Cs
1754 C5H8 2,3-Pentadiene 1AC1
1755 C5H8 Bicyclo[1.1.1]pentane   
1756 C5H8 Cyclobutane, methylene- 1A'Cs
1757 C5H8 Cyclopentene 1A'Cs
1758 C5H8 Ethenylcyclopropane 1A'Cs
1759 C5H10 1-Butene, 2-methyl- 1AC1
1760 C5H10 2-Butene, 2-methyl- 1A'Cs
1761 C5H10 2-Pentene, (E)- 1A'Cs
1762 C5H10 2-Pentene, (Z)- 1AC1
1763 C5H10 Cyclopentane 1AC1
1764 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1765 CH2CHCH2CH2CH3 1-pentene 1AC1
1766 CH2CHCH2CH2CH3 1-pentene 1AC1
1767 C5H11 2-Methylbut-2-yl radical 1AC1
1768 C5H12 Butane, 2-methyl- 1AC1
1769 C5H12 Pentane 1A1C2v
1770 C5H12 Propane, 2,2-dimethyl- 1A1Td
1771 Si(CH3)4 tetramethylsilane 1A1Td
1772 N2O3 Dinitrogen trioxide 1A'Cs
1773 C3H2N2 Malononitrile 1A1Cs
1774 CH2N4 1H-Tetrazole 1A'Cs
1775 C3H3N2 imidazolyl radical 2B1C2v
1776 C3H3N2- imidizolyl anion 1A1C2v
1777 C4H4N pyrrolide radical 2A2C2v
1778 C4H4N- pyrrolide anion 1A1C2v
1779 C3H4N2 1H-Imidazole 1A'Cs
1780 C3H4N2 1H-Pyrazole 1A'Cs
1781 C3H4N2 2H-Imidazole 1A1C2v
1782 C3H4N2 4H-Imidazole 1A'Cs
1783 C4H5N (E)-2-Butenenitrile 1A'Cs
1784 C4H5N (Z)-2-Butenenitrile 1A'Cs
1785 C4H5N 2H-pyrrole 1A'Cs
1786 C4H5N 3H-pyrrole 1A'Cs
1787 C4H5N Cyclopropanecarbonitrile 1A'Cs
1788 C4H5N Pyrrole 1A1C2v
1789 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1790 C4H6N+ pyrrole, beta-protonated 1A'Cs
1791 C4H6N+ pyrrole, protonated 1A1C2v
1792 C3H6N2 3-Aminopropionitrile 1A'Cs
1793 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1794 CH3CH2CH2CN Butanenitrile 1A'Cs
1795 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1796 C5H8 Spiropentane 1A1D2d
1797 C4H9N Cyclobutylamine 1A'Cs
1798 C4H9N Pyrrolidine 1A'Cs
1799 C3H10N2 1,2-Diaminopropane 1AC1
1800 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1801 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1802 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1803 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1804 NH(C2H5)2 diethylamine 1A'Cs
1805 NC4H12+ tetramethyl ammonium cation 1A1Td
1806 C3O2 Carbon suboxide 1ΣGD∞h
1807 C3O2 Carbon suboxide 1A1C2v
1808 C3O2+ Carbon suboxide cation 2ΠUD∞h
1809 B2O3 diboron trioxide   
1810 B2O3 diboron trioxide   
1811 MgCO3 Magnesium Carbonate 1A1C2v
1812 BeCO3 Beryllium Carbonate 1A1C2v
1813 CaCO3 Calcium Carbonate 1A1C2v
1814 CaCO3 Calcium Carbonate 1A'Cs
1815 ONONO Nitrosyl nitrite 1A1C2v
1816 PO4--- phosphate 1A1Td
1817 SO4-- sulfate 1A1Td
1818 HOONO2 peroxy nitric acid 1AC1
1819 HSO4- bisulfate anion 1A'Cs
1820 C3H2O2 Propiolic acid 1A'Cs
1821 CHOCOOH oxo acetic acid 1A'Cs
1822 CHOOCHO diformyl ether   
1823 H2SO4 Sulfuric acid 1AC1
1824 H2SeO4 Selenic acid 1AC2
1825 C3H3NO Isoxazole 1A'Cs
1826 C3H3NO Oxazole 1A'Cs
1827 C3H3NS Thiazole   
1828 CH3C(O)OO acetyl peroxy radical 1A'Cs
1829 CH3NO3 Methyl nitrate 1A'Cs
1830 H3PO4 Phosphoric Acid 1AC3
1831 C4H4O Furan 1A1C2
1832 C4H4O+ Furan cation 1A1C2
1833 CH3COCCH 3-butyn-2-one 1A'Cs
1834 C4H4S Thiophene 1A1C2v
1835 C4H4Se selenophene   
1836 C3H4O2 β–Propiolactone 1A'Cs
1837 C3H4O2 2-Propenoic acid 1A'Cs
1838 C3H4O2 Methyl glyoxal 1A'Cs
1839 C3H4O2 propanedial 1AC1
1840 C3H4O2 propenalol 1A'Cs
1841 HOCHCCHOH allenediol 1AC2
1842 C2H4O3 1,2,3-trioxolane 1A'Cs
1843 C2H4O3 trioxolane124 1AC2
1844 HOCH2COOH Hydroxyacetic acid 1ACs
1845 HOCH2COOH Hydroxyacetic acid 1AC1
1846 CH2CHCONH2 Acrylamide 1ACs
1847 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1848 CH3OCH2CN Methoxyacetonitrile 1AC1
1849 CH5N3S Hydrazinecarbothioamide 1AC1
1850 H2NCH2COOH Glycine 1A'Cs
1851 CH3SO2NH2 methanesulfonamide 1A'Cs
1852 C4H6O cis-2-butenal 1ACs
1853 C4H6O Cyclobutanone 1A1C2v
1854 C4H6O Furan, 2,3-dihydro- 1AC1
1855 C4H6O Furan, 2,5-dihydro- 1A1Cs
1856 CH2CHOCHCH2 Vinyl ether 1A1C2v
1857 CH2CHOCHCH2 Vinyl ether 1AC1
1858 CHOCHCHCH3 2-Butenal 1A'Cs
1859 C4H6S Thiophene, 2,3-dihydro- 1AC1
1860 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1861 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1862 CH2CHSCHCH2 Divinyl sulfide   
1863 C2H6N2O Urea, methyl- 1AC1
1864 C3H6O2 1,3-Dioxolane 1AC2
1865 C3H6O2 1,3-Dioxolane 1A'Cs
1866 C3H6O2 1,3-Dioxolane 1AC1
1867 CH3CH2COOH Propanoic Acid 1A'Cs
1868 CH3COOCH3 methyl acetate 1A'Cs
1869 HCOOC2H5 Ethyl formate 1A'Cs
1870 C2H6O2S Dimethyl sulfone 1A1C2v
1871 CH3SSSCH3 dimethyl trisulfide 1AC2
1872 C3H7NO dimethylformamide 1A'Cs
1873 C3H7NO dimethylformamide 1AC1
1874 C3H7NO Propanamide 1A'C1
1875 C2H3OC2H5 Ethene, ethoxy- 1AC1
1876 C4H8O Cyclobutanol 1A'C1
1877 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1878 CH3COCH2CH3 2-Butanone 1A'Cs
1879 CH3COCH2CH3 2-Butanone 1AC1
1880 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1881 CHOCH2CH2CH3 Butanal 1A'Cs
1882 C4H8S Thiophene, tetrahydro- 1AC1
1883 C3H8O2 1,3-Propanediol 1A1C1
1884 C3H8O2 1,3-Propanediol 1AC1
1885 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1886 C3H8O2 Methane, dimethoxy- 1AC2
1887 C3H8O2 Methane, dimethoxy- 1A1C2v
1888 C3H8O2 Propylene glycol 1AC1
1889 C3H8S2 1,3-Propanedithiol 1A1C1
1890 C4H10O 1-Butanol 1A'Cs
1891 C4H10O 1-Butanol 1AC1
1892 C4H10O 1-Propanol, 2-methyl- 1AC1
1893 C4H10O 2-Butanol, (.+/-.)- 1AC1
1894 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1895 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1896 C4H10O Ethoxy ethane 1A1C2v
1897 C4H10O Methyl propyl ether 1AC1
1898 C4H10O Propane, 2-methoxy- 1A'Cs
1899 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1900 C2H5SC2H5 Diethyl sulfide 1A1C2v
1901 C4H9SH 1-Butanethiol   
1902 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1903 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1904 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1905 FNO3 Fluorine nitrate 1A'Cs
1906 ClONO2 Chlorine nitrate 1A'Cs
1907 BrONO2 Bromine nitrate 1A'Cs
1908 TiCl4 Titanium tetrachloride 1A1Td
1909 ClO4- perchlorate anion 1A1Td
1910 BF4- tetrafluoroboron anion 1A1Td
1911 ClFO3 Perchloryl fluoride 1A1Cs
1912 SO2F2 Sulfuryl fluoride 1A1C2v
1913 SO2Cl2 Sulfuryl chloride 1A1C2v
1914 F3NO Nitrogen trifluoride oxide 1A1C3v
1915 F3PO Phosphoryl fluoride 1A1C3v
1916 Cl3PO Phosphoryl chloride 1A1C3v
1917 CF4 Carbon tetrafluoride 1A1Td
1918 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1919 SiF4 Silicon tetrafluoride 1A1Td
1920 CF2Cl2 difluorodichloromethane 1A1C2v
1921 TiF4 Titanium tetrafluoride 1A1Td
1922 CFCl3 Trichloromonofluoromethane 1A1C3v
1923 CF3Br Bromotrifluoromethane 1A1C3v
1924 GeF4 Germanium tetrafluoride 1A1Td
1925 CCl4 Carbon tetrachloride 1A1Td
1926 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1927 SiCl4 Silane, tetrachloro- 1A1Td
1928 CBrCl2F bromodichlorofluoromethane   
1929 CF3I trifluoroiodomethane 1A1C3v
1930 CBrCl3 Methane, bromotrichloro- 1A1C3v
1931 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1932 GeCl4 Germanium Tetrachloride 1A1Td
1933 CBr2ClF dibromochlorofluoromethane   
1934 CBr2Cl2 dibromodichloromethane 1A1C2v
1935 CCl3I trichloroiodomethane   
1936 CFBr3 fluorotribromomethane 1A1C3v
1937 CFClBrI fluorochlorobromoiodomethane   
1938 CBr3Cl tribromochloromethane 1A1C3v
1939 CF2I2 difluorodiiodomethane   
1940 CBr4 Carbon tetrabromide 1A1Td
1941 CCl2I2 dichlorodiiodomethane   
1942 SiBr4 Silicon tetrabromide 1A1Td
1943 GeBr4 Germanium tetrabromide   
1944 CI4 tetraiodomethane   
1945 SiI4 silicon tetraiodide   
1946 ClOF3 Chlorine trifluoride oxide 1A'Cs
1947 SF4 Sulfur tetrafluoride 1A1C2v
1948 SeF4 Selenium tetrafluoride   
1949 SCl4 Sulfur tetrachloride   
1950 C2HF3 Trifluoroethylene 1A'Cs
1951 C2HF3+ Trifluoroethylene cation 2A"Cs
1952 CHClCCl2 Trichloroethylene 1A'Cs
1953 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1954 HClO4 perchloric acid 1ACs
1955 HSO3F Fluorosulfonic acid 1AC1
1956 CF3OH trifluoromethanol 1A'Cs
1957 CH2ClCCCl 1,3-dichloropropyne   
1958 CHCl2CCH 3,3-dichloropropyne   
1959 CHCl2CHO dichloroacetaldehyde 1AC1
1960 CHCl2CHO dichloroacetaldehyde   
1961 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1962 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1963 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1964 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1965 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1966 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1967 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1968 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1969 SiCl3CH3 methyltrichlorosilane 1A1C3v
1970 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1971 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1972 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1973 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1974 CH2FCH2CH2F 1,3-difluoropropane   
1975 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1976 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1977 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1978 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1979 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1980 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1981 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1982 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1983 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1984 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1985 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1986 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1987 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1988 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1989 XeF4 Xenon tetrafluoride   
1990 C2H2N2O Furazan   
1991 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1992 NH3BF3 Amminetrifluoroboron 1A1C3v
1993 C6H2 hexatriyne 1ΣgD∞h
1994 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1995 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1996 C6H4 Benzyne 1A1C2v
1997 C6H5 phenyl 2A1C2v
1998 C6H5- phenyl anion 1A1C2v
1999 C6H6 Prismane   
2000 C6H6 1,2,4,5-Hexatetraene 1AgC2h
2001 C6H6 2,4-Hexadiyne 1A1'D3h
2002 C6H6 2,4-Hexadiyne 1A1GD3d
2003 C6H6 Benzene 1A1gD6h
2004 C6H6 Benzvalene 1A1C2v
2005 C6H6 Dewar Benzene   
2006 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
2007 C6H6 Trimethylenecycopropane 1A'D3h
2008 C6H7+ benzene, protonated 1A1C2v
2009 C6H8 (E)-hexa-1,3,5-triene 1AgCs
2010 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
2011 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
2012 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
2013 C6H8 1,3-Cyclohexadiene 1AC2
2014 C6H8 1,4-Cyclohexadiene 1AgC2v
2015 C6H8 3-Methylenecyclopentene 1AC1
2016 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
2017 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
2018 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
2019 C6H10 1,3-Hexadiene, (E)- 1A'Cs
2020 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
2021 C6H10 1,4-Hexadiene, (E)- 1AC1
2022 C6H10 1,4-Hexadiene, (Z)- 1AC1
2023 C6H10 1,5-Hexadiene 1AgC2
2024 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
2025 C6H10 1-Hexyne 1A'Cs
2026 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
2027 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
2028 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
2029 C6H10 2-Hexyne 1A'C1
2030 C6H10 3-Hexyne 1A1C2v
2031 C6H10 cyclohexene 1AC2
2032 C6H10 Cyclopentene, 1-methyl- 1AC1
2033 C6H10 Cyclopentene, 3-methyl- 1AC1
2034 C6H10 Cyclopentene, 4-methyl- 1AC1
2035 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
2036 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
2037 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
2038 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
2039 C6H12 (E)-2-Hexene 1A'Cs
2040 C6H12 (E)-2-Hexene 1AC1
2041 C6H12 (E)-3-methylpent-2-ene 1AC1
2042 C6H12 (E)-hex-3-ene 1AGCi
2043 C6H12 (Z)-3-methylpent-2-ene 1AC1
2044 C6H12 (Z)-hex-2-ene 1AC1
2045 C6H12 (Z)-hex-2-ene 1AC1
2046 C6H12 (Z)-hex-3-ene 1AC2
2047 C6H12 2,3-dimethylbut-1-ene 1A'C2
2048 C6H12 3-methylenepentane 1AC1
2049 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
2050 C6H12 cis-1,2-dimethylcyclobutane 1AC1
2051 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
2052 C6H12 Cyclohexane 1A1gChair
2053 C6H12 Cyclohexane 1Atwist boat
2054 C6H12 Cyclopentane, methyl- 1AC1
2055 C6H12 Ethylcyclobutane 1AC1
2056 C6H12 hex-1-ene 1A'Cs
2057 C6H14 Butane, 2,2-dimethyl- 1A'C1
2058 C6H14 Butane, 2,3-dimethyl- 1AgC2h
2059 C6H14 Hexane 1AgC2h
2060 C6H14 Pentane, 2-methyl- 1AC1
2061 C6H14 Pentane, 3-methyl- 1A'Cs
2062 C4N2 2-Butynedinitrile 1ΣgD∞h
2063 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
2064 C4H2N2 Fumaronitrile 1AgC2h
2065 C2H2N4 sym-tetrazine 1AgD2h
2066 C3H3N3 1,3,5-Triazine 1A1'D3h
2067 CH3N5 5-Aminotetrazole 1AC1
2068 C4H4N2 1,3-Diazine 1A1C2v
2069 C4H4N2 Pyrazine 1AgD2h
2070 C4H4N2 Pyridazine 1A1C2v
2071 C4H4N2 Succinonitrile 1AgC2h
2072 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
2073 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
2074 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
2075 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
2076 C5H5N Pyridine 1A1C2v
2077 B3N3H6 borazine 1A1'D3h
2078 C6H6 Fulvene 1A1C2v
2079 C5H6N+ Pyridinium 1A1C2v
2080 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
2081 C5H7N (E)-2-Pentenenitrile 1A'Cs
2082 C5H7N (E)-3-Pentenenitrile 1AC1
2083 C5H7N (Z)-2-Pentenenitrile 1AC1
2084 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
2085 C5H7N Cyclobutanecarbonitrile 1A'Cs
2086 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
2087 C5H9N Butanenitrile, 2-methyl- 1AC1
2088 C5H9N Pentanenitrile 1A'Cs
2089 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
2090 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
2091 C5H11N Cyclopentanamine 1A'Cs
2092 C5H11N Piperidine 1A'NH equatorial
2093 C5H11N Piperidine 1A'NH axial
2094 C4H12N2 1,2-Butanediamine 1AC1
2095 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
2096 Na2CO3 Sodium Carbonate 1A1C2v
2097 C2O4-- oxalate anion 1AgD2h
2098 C2O4-- oxalate anion 1A1D2d
2099 MgSO4 Magnesium Sulfate 1A1C2v
2100 N2O4 Dinitrogen tetroxide 1AgD2d
2101 C3H2O3 vinylene carbonate   
2102 C2H2O4 Oxalic Acid 1AgC2h
2103 C2H3NO3 Oxamic acid 1A'H out
2104 C2H3NO3 Oxamic acid 1A'H in
2105 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
2106 C2H4N2O2 Oxalamide 1AgC2h
2107 C2H4N2S2 Ethanedithioamide 1AGC2h
2108 C2H4CO3 Ethylene carbonate 1A1C2v
2109 C2H4CO3 Ethylene carbonate 1AC2
2110 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
2111 C3H4S3 1,3-Dithiolane-2-thione 1AC1
2112 C2H4O4 Formic acid dimer 1AGC2h
2113 C4H5NO 3-Methylisoxazole 1AC1
2114 C4H5NO Isoxazole, 5-methyl- 1AC1
2115 C4H5NS 4-Methylthiazole 1AC1
2116 C5H6O 2H-Pyran   
2117 C5H6O 2-methylfuran 1AC1
2118 C5H6O 2-methylfuran 1A'Cs
2119 C5H6O 3-Methylfuran 1A'Cs
2120 C5H6O Pentadienal   
2121 C5H6S Thiophene, 2-methyl- 1A'Cs
2122 C5H6S Thiophene, 3-methyl- 1A'Cs
2123 C4H6O2 γ–Butyrolactone 1AC1
2124 C4H6O2 2,3-Butanedione 1AgC2h
2125 C4H6O2 2,3-Butanedione 1AC2
2126 C4H6O2 2,3-Butanedione 1AgCi
2127 C4H6O2 2-Propenoic acid, methyl ester 1AC1
2128 C4H6O2 Crotonic Acid 1A'Cs
2129 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
2130 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
2131 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
2132 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
2133 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
2134 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
2135 C4H6OS Vinyl sulfoxide 1A'Cs
2136 CH6N4S Carbonothioic dihydrazide 1AC2
2137 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
2138 C2H6N2O2 (E)-Azodioxymethane 1AGCi
2139 C2H6N2O2 Dimethylnitroamine 1AC1
2140 C3H6O3 1,3,5-Trioxane 1A1C1
2141 C3H6S3 1,3,5-Trithiane 1A1C3v
2142 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2143 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2144 C4H7NO 2-Pyrrolidinone 1AC1
2145 C4H7NO Ethoxyacetonitrile 1A'Cs
2146 C4H7NO Methacrylamide 1AC1
2147 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2148 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
2149 C3H7ONO Propyl nitrite 1A'Cs
2150 C3H7ONO Propyl nitrite 1AC1
2151 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2152 CH3CH(NH2)COOH Alanine 1AC1
2153 CH3NHCH2COOH Sarcosine 1AC1
2154 NH2CH2CH2COOH β–alanine 1AC1
2155 NH2COOC2H5 Urethane 1AC1
2156 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2157 C5H8O Cyclopentanone 1AC2
2158 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2159 C5H8O Methyl cyclopropyl ketone 1A'Cs
2160 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2161 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2162 NH2CONHC2H5 Urea, ethyl- 1AC1
2163 C4H8O2 1,3-Dioxane 1A'Cs
2164 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2165 C4H8O2 1,4-Dioxane 1AgC2h
2166 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2167 C4H8O2 Ethyl acetate 1A'Cs
2168 C4H8OS s-Ethyl thioacetate 1AC1
2169 C3H8O3 1,2,3-Propanetriol 1AC1
2170 C3H8O2S (Methylsulfonyl)ethane 1AC1
2171 C4H9NO Butanamide 1AC1
2172 C4H9NO Propanamide, 2-methyl- 1AC1
2173 C5H10O 2-Butanone, 3-methyl- 1AC1
2174 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2175 C5H10O 2-methylbutyraldehyde 1AC1
2176 C5H10O 2-Pentanone 1A'Cs
2177 C5H10O 2-Pentanone 1AC1
2178 C5H10O 3-Pentanone 1A1C2v
2179 C5H10O Cyclopentanol 1AC1
2180 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2181 C5H10O Pentanal 1A'C1
2182 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2183 C5H10S 3-Ethylthio-1-propene 1A'C1
2184 C5H10S Cyclopentanethiol 1AC1
2185 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2186 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2187 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2188 C4H10O2 1,3-Butanediol 1AC1
2189 C4H10O2 1,4-Butanediol 1AgC2h
2190 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2191 C4H10OS Diethyl sulfoxide 1AC1
2192 C4H10S2 1,4-Butanedithiol 1AgC2h
2193 C4H11NO Diethylhydroxylamine 1A'Cs
2194 C5H12O 1-Butanol, 2-methyl- 1AC1
2195 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2196 C5H12O 1-Pentanol 1A'Cs
2197 C5H12O 2-Butanol, 3-methyl- 1AC1
2198 C5H12O 2-Pentanol 1AC1
2199 C5H12O 3-Pentanol 1AC1
2200 C5H12O Butane, 1-methoxy- 1A'Cs
2201 C5H12O Propane, 1-ethoxy- 1A'Cs
2202 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2203 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2204 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2205 C5H12S 1-Pentanethiol 1A'C1
2206 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2207 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2208 C5H12S Butane, 1-(methylthio)- 1A'Cs
2209 C5H12S Ethyl propyl sulfide 1A'Cs
2210 C5H12S Propane, 2-(ethylthio)- 1A'C1
2211 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2212 C4F2 difluorobutadiyne   
2213 ClCOClCO Oxalyl chloride 1AGC2h
2214 CF3CN Acetonitrile, trifluoro- 1A1C3v
2215 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
2216 B2F4 Diboron tetrafluoride 1AGD2h
2217 B2F4 Diboron tetrafluoride 1A1D2d
2218 B2F4 Diboron tetrafluoride 1AD2
2219 B2Cl4 Diboron tetrachloride 1A1D2
2220 B2Cl4 Diboron tetrachloride 1AC1
2221 C2F4 Tetrafluoroethylene 1AgD2h
2222 C2F4+ Tetrafluoroethylene cation 2B3uD2h
2223 C2ClF3 Ethene, chlorotrifluoro-   
2224 CF2CCl2 difluorodichloroethylene 1A1C2v
2225 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2226 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2227 C2Cl4 Tetrachloroethylene 1AgD2h
2228 C2Br4 tetrabromoethene   
2229 CF3OF Trifluoromethylhypofluorite 1A'Cs
2230 SiF5- silicon pentafluoride anion   
2231 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2232 PF5 Phosphorus pentafluoride 1A1'D3h
2233 AsF5 Arsenic pentafluoride 1A1'D3h
2234 PCl5 Phosphorus pentachloride 1A1'C4v
2235 SF5 Sulfur pentafluoride 2A1C4v
2236 SF5 Sulfur pentafluoride 2A'Cs
2237 SF5+ pentafluoro sulfur cation 1A1'D3h
2238 BrF5 bromine pentafluoride 1A1C4v
2239 ClF5 chlorinepentafluoride 1A1C4v
2240 ClF5 chlorinepentafluoride 1A1'D3h
2241 IF5 pentafluoroiodine   
2242 CF3CHO trifluoroacetaldehyde 1A'Cs
2243 CCl3CHO trichloroacetaldehyde 1A'Cs
2244 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2245 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2246 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2247 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2248 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2249 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2250 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2251 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2252 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2253 CF3COOH trifluoroacetic acid 1A'Cs
2254 C4H3ClO Furan, 2-chloro 1A'Cs
2255 C4H3ClO Furan,3-chloro 1A'Cs
2256 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2257 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2258 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2259 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2260 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2261 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- 1AC2
2262 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2263 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2264 C5H11Cl Pentane, 1-chloro- 1A'Cs
2265 C4H8O2 Butanoic acid 1AC1
2266 C6H5CH2 benzyl radical 2B1Cs
2267 C7H7 cycloheptatrienyl radical 2A2C2v
2268 C7H7 cycloheptatrienyl radical 2A"Cs
2269 C7H7+ cycloheptatrienyl cation 1A1'D7h
2270 C6H5CH3 toluene 1A'Cs
2271 C7H8 Norbornadiene 1A1C2v
2272 C7H12 Norbornane 1A1C2v
2273 C7H14 cycloheptane 1AC2
2274 C7H16 2-methylhexane 1AC1
2275 C7H16 3-methylhexane 1AC1
2276 C7H16 heptane 1A1C2v
2277 CH(CN)3 tricyanomethane   
2278 HN=C=C(CN)2 Dicyanoketenimine   
2279 C6H7N 2-Methylpyridine 1A'Cs
2280 C6H5NH2 aniline 1A'Cs
2281 C6H13N 2-Methylpiperidine 1AC1
2282 C6H13N cyclohexanamine 1AC1
2283 C6H15N triethylamine 1AC3
2284 N2O5 Dinitrogen pentoxide 1A'Cs
2285 N2O5 Dinitrogen pentoxide  C2
2286 C4H2O3 Maleic Anhydride 1A1C2v
2287 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2288 C5H4O2 furfural 1A'OCCO cis
2289 C5H4O2 furfural 1A'OCCO trans
2290 C6H5O phenoxy radical 2B1C2v
2291 C5H5NO 2(1H)-Pyridinone 1A'Cs
2292 C5H5NO 2(3H)-Pyridinone 1ACs
2293 C5H5NO 2(5H)-Pyridinone 1A'Cs
2294 C5H5NO 2-Pyridinol 1A'Cs
2295 C5H5NO 3(2H)-Pyridinone 1A'Cs
2296 C5H5NO 3(4H)-Pyridinone 1A'C1
2297 C5H5NO 3(6H)-Pyridinone 1A'Cs
2298 C5H5NO 3-Pyridinol 1A'Cs
2299 C5H5NO 4(1H)-Pryidinone 1A'Cs
2300 C5H5NO 4(3H)-Pryidinone 1A'Cs
2301 C5H5NO 4-Pyridinol 1A'Cs
2302 C6H5OH phenol 1A'Cs
2303 C6H6O 2,4-Cyclohexadienone 1ACs
2304 C6H6O 2,5-Cyclohexadienone 1A1C2v
2305 HO2CCHNH2CH2OH Serine 1AC1
2306 C5H8O2 Acetylacetone 1AC2
2307 C7H10 Norbornene   
2308 C6H10O cyclohexanone 1A'Cs
2309 C6H12O Oxepane   
2310 C3H7OC3H7 di-n-propyl ether 1A1C2v
2311 C3H7OC3H7 di-n-propyl ether 1AC2
2312 F2CCCF2 tetrafluoroallene   
2313 CF3COO- trifluoro acetate anion 1A'Cs
2314 CF3COF trifluoroacetyl fluoride 1A'Cs
2315 CF3COCl trifluoroacetyl chloride 1A'Cs
2316 PF6 Hexafluorophosphate neutral 2B2C2v
2317 PF6- Hexafluorophosphate ion 1A1GOh
2318 SF6 Sulfur Hexafluoride 1A1GOh
2319 SeF6 Selenium hexafluoride 1A1GOh
2320 SF5Cl sulfur chloropentafluoride 1A1C4v
2321 CF3CHF2 pentafluoroethane 1A'Cs
2322 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2323 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2324 C6H5F Fluorobenzene 1A1C2v
2325 C6H5Cl chlorobenzene 1A1C2v
2326 C6H5Br bromobenzene 1A1C2v
2327 C8H6 Calicene 1A1C2v
2328 C6H5CCH phenylacetylene 1A1C2v
2329 C8H6 benzocyclobutadiene 1A1C2v
2330 C8H6 Pentalene 1AgC2h
2331 C6H5CHCH2 Styrene 1A'Cs
2332 C8H8 cubane 1A1GOh
2333 C8H8 cyclooctatetraene 1A1D2d
2334 C6H5CH2CH3 Ethylbenzene 1A'Cs
2335 CH3C6H4CH3 meta-xylene 1A'Cs
2336 CH3C6H4CH3 paraxylene 1AgC2h
2337 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2338 C8H14 Bicyclo[2.2.2]octane 1A1D3
2339 C8H16 cyclooctane 1A1D4d
2340 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2341 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3
2342 C8H18 Octane 1AGC2h
2343 C6H5CN phenyl cyanide 1A1C2v
2344 C6H12N2 Triethylenediamine 1A1'D3h
2345 C6H12N2 Triethylenediamine 1A1D3
2346 S4N4 Tetrasulfur tetranitride   
2347 S8 Octasulfur 1A1D4d
2348 C6H4O2 parabenzoquinone 1AgD2h
2349 C4H4N2O2 Uracil 1A'Cs
2350 C6H5CHO benzaldehyde 1A'Cs
2351 C6H5OCH3 Anisole 1A'Cs
2352 C5H9NO2 Proline 1AC1
2353 C6H12O2 Methyl pivalate 1AC1
2354 C6H12O2 Hexanoic acid 1A1Cs
2355 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2356 C4F4 tetrafluorcyclobutadiene 1AGC2h
2357 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2358 CF3CF2Cl pentafluorochloroethane 1A'Cs
2359 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2360 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2361 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2362 C2F6 hexafluoroethane 1A1gD3d
2363 C2Cl6 hexachloroethane 1A1gD3d
2364 C6H4F2 metadifluorobenzene 1A1C2v
2365 C6H4F2 orthodifluorobenzene 1A1C2v
2366 C6H4F2 1,4-difluorobenzene 1AgD2h
2367 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2368 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2369 C6H4Cl2 1,4-dichlorobenzene   
2370 C6H5NO nitrosobenzene 1A'Cs
2371 C9H8 Indene 1A'Cs
2372 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2373 C9H12 n-propyl benzene 1A'Cs
2374 C9H20 Nonane 1A1C2v
2375 C(CN)4 tetracyanomethane 1A1Td
2376 C5H4N4 purine 1ACs
2377 C8H7N Indole 1A'Cs
2378 C3H3N3O3 cyanuric acid 1A1'D3h
2379 C6H5NO2 Nitrobenzene 1A1C2v
2380 C6H5COOH benzoic acid 1A'Cs
2381 CH3COC6H5 acetophenone 1AC1
2382 CH3COC6H5 acetophenone 1A'Cs
2383 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2384 C3F6 hexafluoropropene   
2385 C6H3F3 Benzene trifluoride 123 1A1C2v
2386 C8H18O 1-Octanol   
2387 C10H8 Azulene 1A1C2v
2388 C10H8 Azulene 1A'Cs
2389 C10H8 naphthalene 1AgD2h
2390 C10H10 bullvalene   
2391 C10H16 adamantane 1A1Td
2392 C6N4 Tetracyanoethylene 1AGD2h
2393 C6N4- tetracyanoethylene anion 2B2GD2h
2394 C10H22 Decane 1AGC2h
2395 C4F6 perfluorobutadiene 1AgC2h
2396 C4F6 perfluorobutadiene 1AC2
2397 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2398 C3F8 perfluoropropane 1A1C2v
2399 Fe(C5H5)2 ferrocene 1A1'D5h
2400 B12H12-- Dodecahydrododecaborate(2-)   
2401 C12H8 Acenaphthylene 1A1C2v
2402 C12H8 biphenylene 1AgD2h
2403 C12H10 biphenyl 1AD2
2404 C12H10 Heptalene 1AC2
2405 C6H12O6 Inositol 1A1GD3d
2406 C6F6 hexafluorobenzene 1A1GD6h
2407 S2F10 disulphur decafluoride   
2408 C13H10 Fluorene   
2409 C14H10 Anthracene 1AgD2h
2410 C14H10 Phenanthrene 1A1C2v
2411 C14H14 Bibenzyl 1AC2
2412 C12H10N2 azobenzene 1AGC2h
2413 C6H5COC6H5 benzophenone 1AC2
2414 C16H10 Pyrene 1AgD2h
2415 C19H16 Triphenylmethane 1AC3
2416 C24H12 Coronene 1A1GD6h
2417 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 Cr Chromium atom cr  
2 Mn Manganese atom mn  
3 HI+ Hydrogen iodide cation hi+  
4 H2I+ Iodonium h2i+  
5 Co Cobalt atom cobalt  
6 Ni Nickel atom ni  
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 IO Iodine monoxide io  
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 NH3CHO+ Formamide, N-Protonated nh3cho+  
19 CH3SiFH2 fluoromethylsilane ch3sifh2  
20 C2H5I Ethyl iodide c2h5i  
21 B(CH3)3 trimethylborane bme3  
22 C3H7N Azetidine azet  
23 Li2O2 dilithium dioxide li2o2  
24 C2H2CO cyclopropenone c2h2co  
25 HCCCHO 2-propynal hcccho  
26 H2CS3 thiocarbonic acid h2cs3  
27 CH3COHCH3+ acetone, protonated acetoneh+  
28 Na2F2 Sodium Fluoride Dimer na2f2  
29 AlBr3 Aluminum Bromide albr3  
30 ClO3 Chlorine trioxide clo3  
31 BrO3- Bromate anion bro3-  
32 AsBr3 Arsenic tribromide asbr3  
33 CHCl2I dichloroiodomethane chcl2i  
34 CHI3 Iodoform chi3  
35 C2H2Br2 1,1-dibromoethene c2h2br2  
36 CH2FCHO Fluoroacetaldehyde ch2fcho  
37 CH2CFCH3 2-fluoropropene 2fpro  
38 C3H9O+ trimethyl oxonium cation c3h9o+  
39 CH3CCCH2CH3 2-Pentyne 2pentyne  
40 C2H3N3 1H-1,2,4-Triazole c288880  
41 CH2CHCH2CN Allylcyanide ch2chch2cn  
42 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
43 C4H8O Furan, tetrahydro- thf  
44 CCl4+ Carbon tetrachloride cation ccl4+  
45 CBr3I tribromoiododmethane cbr3i  
46 CHClCCHCl 1,3-dichloroallene chclcchcl  
47 NH3BCl3 Amminetrichloroboron nh3bcl3  
48 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
49 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
50 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
51 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
52 C4H9F 1-fluorobutane butaf1  
53 CH3CHFCH2CH3 2-fluorobutane butaf2  
54 C6H6 3,4-Dimethylenecyclobutene cb34m  
55 C6H6+ Benzene cation c6h6+  
56 C6H12 2,3-dimethyl-but-2-ene tmeet  
57 C5H5N E-2,4-pentadienenitrile bdcn  
58 Li2CO3 Lithium Carbonate li2co3  
59 C4H4O2 2(5H)-Furanone furanone  
60 C5H12S 2-Butanethiol, 2-methyl- c1679090  
61 C2FCl3 fluorotrichloroethene c2fcl3  
62 SbCl5 Antimony pentachloride sbcl5  
63 C7H8 cycloheptatriene cht  
64 C7H8 Quadricyclane qucy  
65 C6H5SH Benzenethiol phsh  
66 C4H8O2S Sulfolane sulfolane  
67 CH(C2H3)3 trivinyl methane tvm  
68 C6H12O hexanal c6h12o  
69 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
70 CCl3CHCl2 pentachloroethane ccl3chcl2  
71 C4O4-- squarate dianion c4o4--  
72 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
73 IF7 Iodine heptafluoride if7  
74 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
75 C18H12 Tetracene tetracene