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Release 22May 2022
NIST Standard Reference Database 101
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III.F.1. (I.A.4.)

List of which calculations are completed at wB97X-D /3-21G*

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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 TiH Titanium monohydride 4ΦC∞v
61 ZnH Zinc monohydride 2ΣC∞v
62 ZnH+ Zinc, protonated   
63 BeH2 beryllium dihydride 1ΣgD∞h
64 BeH2+ Beryllium dihydride cation 2ΣC∞v
65 BeH2+ Beryllium dihydride cation 2ΣuD∞h
66 BeH2+ Beryllium dihydride cation   
67 MgH2 magnesium dihydride 1ΣgD∞h
68 CaH2 Calcium Hydride 1ΣgD∞h
69 CaH2 Calcium Hydride 1A1C2v
70 ZnH2 Zinc hydride 1ΣgD∞h
71 ZnH2 Zinc hydride 1A1C2v
72 B Boron atom 2PKh
73 B Boron atom 4PKh
74 B- Boron atom anion 3PKh
75 B- Boron atom anion 1DKh
76 B+ Boron atom cation 1SKh
77 Al Aluminum atom 2PKh
78 Al- Aluminum atom anion 3PKh
79 Al- Aluminum atom anion 1DKh
80 Al+ Aluminum atom cation 1SKh
81 Sc Scandium atom 2DKh
82 Sc Scandium atom 4FKh
83 Sc+ Scandium cation 3DKh
84 Ga Gallium atom 2P 
85 Ga- Gallium atom anion 3POh
86 Ga+ Gallium atom cation 1S 
87 BH Boron monohydride 1ΣC∞v
88 BH Boron monohydride 3ΠC∞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 GaH3 Gallium trihydride 1A1'D3h
118 BH4 borohydride 2B2C2v
119 BH4- borohydride anion 1A1Td
120 AlH4- Aluminum tetrahydride anion 1A1Td
121 C Carbon atom 3P0Kh
122 C Carbon atom 3P1Kh
123 C- Carbon atom anion 4SKh
124 C- Carbon atom anion 2DKh
125 C+ Carbon atom cation 2PKh
126 Si Silicon atom 3PKh
127 Si Silicon atom 1SKh
128 Si- Silicon atom anion 4SKh
129 Si+ Silicon atom cation 2PKh
130 Ti Titanium atom 3FKh
131 Ti- Titanium atom anion 4FKh
132 Ti+ Titanium atom cation 2DKh
133 Ge Germanium atom 3PKh
134 Ge- Germanium anion 4SKh
135 Ge+ Germanium cation 2PKh
136 Sn Tin atom   
137 Sn+ Tin cation   
138 CH Methylidyne 2Π1/2C∞v
139 CH Methylidyne 4Σ-C∞v
140 CH- methylidyne anion 3ΣC∞v
141 CH+ Methylidyne cation 1ΣC∞v
142 SiH Silylidyne 2ΠC∞v
143 SiH- silicon monohydride anion 3ΣC∞v
144 SiH+ silicon monohydride cation 1ΣC∞v
145 GeH germylidene 2ΠC∞v
146 GeH+ Germaniun monohyrdide cation 1ΣC∞v
147 CH2 Methylene 3B1C2v
148 CH2 Methylene 3ΣGD∞h
149 CH2 Methylene 1A1C2v
150 CH2- methylene anion 2B1C2v
151 CH2+ methylene cation 2A1C2v
152 CH2+ methylene cation 2ΠD∞h
153 SiH2 silicon dihydride 1A1C2v
154 SiH2 silicon dihydride 3B1C2v
155 SiH2- silicon dihydride anion 2B1C2v
156 SiH2+ silicon dihydride cation 2A1C2v
157 GeH2 germylene 1A1C2v
158 GeH2- germylene anion 2B1C2v
159 CH3 Methyl radical 2A1D3h
160 CH3- methyl anion 1A1C3v
161 CH3+ methyl cation 1A1'D3h
162 SiH3 Silyl radical 2A1C3v
163 SiH3- Silyl anion 1A1C3v
164 SiH3+ Silyl cation 1A1'D3h
165 GeH3 Germyl radical 2A1C3v
166 GeH3+ germyl cation 1A1'D3h
167 CD4 methane-d4 1A1Td
168 CH2D2 methane-d2 1A1C2v
169 CH3D methane-d 1A1C3v
170 CH4 Methane 1A1Td
171 CH4- Methane anion 2A1Td
172 CH4- Methane anion 2A1C3v
173 CH4+ Methane cation 2B1C2v
174 CH4+ Methane cation 2T2Td
175 CH4+ Methane cation 2B2D2d
176 CHD3 methane-d3 1A1C3v
177 SiH2D2 silane-d2   
178 SiH4 Silane 1A1Td
179 SiH4+ Silane cation 2B1C2v
180 GeH4 Germane 1A1Td
181 SnH4 Stannane   
182 SiH5+ Silane, protonated   
183 N Nitrogen atom 4SKh
184 N Nitrogen atom 2DKh
185 N- Nitrogen atom anion 3SKh
186 N+ Nitrogen atom cation 3PKh
187 P Phosphorus atom 4SKh
188 P- Phosphorus atom anion 3PKh
189 P+ Phosphorus atom cation 3PKh
190 V Vanadium atom 4FKh
191 V+ Vanadium atom cation 5DKh
192 As Arsenic atomic 4SKh
193 As- Arsenic anion 3PKh
194 As+ Arsenic cation 3PKh
195 Sb Antimony atom   
196 NH Imidogen 3Σ-C∞v
197 NH Imidogen 1Σ+C∞v
198 NH- Imidogen anion 2ΠC∞v
199 NH+ imidogen cation 2ΠC∞v
200 PH phosphorus monohydride 3Σ-C∞v
201 PH phosphorus monohydride 1ΔC∞v
202 PH phosphorus monohydride 1Σ+C∞v
203 PH- phosphorus monohydride anion 2ΠC∞v
204 PH+ phosphorus monohydride cation 2ΠC∞v
205 AsH Arsenic monohydride 3ΣC∞v
206 AsH Arsenic monohydride 1ΣC∞v
207 AsH+ Arsenic monohydride cation 2ΠC∞v
208 SbH Antimony monohydride   
209 ND2 Amidogen-d2 2B1C2v
210 NH2 Amino radical 2B1C2v
211 NH2- amino anion 1A1C2v
212 NH2+ Amino cation 3B1C2v
213 NH2+ Amino cation 1A1C2v
214 PH2 Phosphino radical 2B1C2v
215 PH2- Phosphino anion 1A1C2v
216 PH2+ Phosphino cation 1A1C2v
217 AsH2 Arsenic dihydride 2A1C2v
218 AsH2+ Arsenic dihydride cation 1A1C2v
219 ND3 Ammonia-d3 1A1C3v
220 NH3 Ammonia 1A1C3v
221 NH3- Ammonia anion 2A1C3v
222 NH3+ ammonia cation 2A2"D3h
223 PH3 Phosphine 1A1C3v
224 PH3+ Phosphine cation 2A1C3v
225 AsH3 Arsine 1A1C3v
226 AsH3+ Arsine cation 2A1C3v
227 SbH3 Stibine   
228 AsH4+ Arsonium   
229 NH4 Ammonium radical   
230 NH4+ ammonium cation 1A1Td
231 PH4 Phosphoranyl radical   
232 PH4+ phosphonium cation   
233 O Oxygen atom 3SKh
234 O- Oxygen atom anion 2PKh
235 O+ Oxygen atom cation 4SKh
236 S Sulfur atom 3PKh
237 S Sulfur atom   
238 S- Sulfur atom anion 2PKh
239 S+ Sulfur atom cation 4SKh
240 Se Selenium atom 3PKh
241 Se- Selenium atom anion 2PKh
242 Se+ Selenium atom cation 4SKh
243 Te Tellurium atom   
244 Te+ Tellurium atom cation   
245 DO Hydroxyl-d 2ΠC∞v
246 OH Hydroxyl radical 2ΠC∞v
247 OH- hydroxide anion 1ΣC∞v
248 OH+ hydoxyl cation 3ΣC∞v
249 OH+ hydoxyl cation 3ΠC∞v
250 OH+ hydoxyl cation 1ΣC∞v
251 DS Mercapto-d 2ΠC∞v
252 HS Mercapto radical 2ΠC∞v
253 HS- mercapto anion 1ΣC∞v
254 HS+ sulfur monohydride cation 3ΣC∞v
255 HS+ sulfur monohydride cation 1ΠC∞v
256 CrH Chromium hydride 6ΣC∞v
257 CrH+ Chromium hydride cation 5ΣC∞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 F+ Fluorine atom cation 1DKh
284 Cl Chlorine atom 2PKh
285 Cl- Chlorine atom anion 1SKh
286 Cl- Chlorine atom anion  Kh
287 Cl+ Chlorine atom cation 3PKh
288 Cl+ Chlorine atom cation 1DKh
289 Br Bromine atom 2PKh
290 Br- Bromine atom anion 1SKh
291 Br+ Bromine atom cation 3PKh
292 I Iodine atom 2PKh
293 I- Iodine atom anion 1SKh
294 I+ Iodine atom cation 3PKh
295 DF Hydrofluoric acid-d 1ΣC∞v
296 HF Hydrogen fluoride 1ΣC∞v
297 HF- hydrogen fluoride anion 2ΣC∞v
298 HF+ hydrogen fluoride cation 2ΠC∞v
299 DCl Hydrochloric acid-d 1ΣC∞v
300 HCl Hydrogen chloride 1ΣC∞v
301 HCl- hydrogen chloride anion 2ΣC∞v
302 HCl+ hydrogen chloride cation 2ΠC∞v
303 HBr hydrogen bromide 1ΣC∞v
304 HBr- hydrogen bromide anion 2ΣC∞v
305 HBr+ hydrogen bromide cation 2ΠC∞v
306 HI Hydrogen iodide 1ΣC∞v
307 H2F+ dihydrogen fluoride cation 1A1C2v
308 H2Cl+ dihydrogen monochloride cation 1A1C2v
309 H2Br+ protonated hydrogen bromide 2A1C2v
310 Ne Neon atom 1SKh
311 Ne Neon atom   
312 Ne- Neon atom anion 2SKh
313 Ne+ Neon atom cation 2PKh
314 Ar Argon atom 1SKh
315 Ar- Argon atom anion 2SKh
316 Ar+ Argon atom cation 2PKh
317 Fe Iron atom 5DKh
318 Kr Krypton atom 1SKh
319 Kr+ Krypton cation 2PKh
320 Xe Xenon atom 1SKh
321 HeLi+ Helium Lithium cation   
322 NeH neon hydrogen 2ΣC∞v
323 NeH+ neon hydrogen cation 1ΣC∞v
324 ArH+ Argon hydride cation 1ΣC∞v
325 KrH+ Protonated Krypton 1ΣC∞v
326 XeH+ Xenon, protonated 1ΣC∞v
327 H2Ar H2 Ar dimer 1ΣC∞v
328 Li2 Lithium diatomic 1ΣgD∞v
329 Li2 Lithium diatomic 3ΣuD∞v
330 Li2- lithium diatomic anion 2ΣuD∞h
331 Li2+ lithium diatomic cation 2ΣgD∞h
332 NaLi lithium sodium 1ΣC∞v
333 NaLi- lithium sodium anion 2ΣC∞v
334 NaLi+ lithium sodium cation 2ΣC∞v
335 LiK Lithium Potassium 1ΣC∞v
336 Na2 Sodium diatomic 1ΣgD∞h
337 Na2- sodium diatomic anion 2ΣuD∞h
338 Na2+ sodium diatomic cation 2ΣgD∞h
339 NaK Sodium Potassium 1ΣC∞v
340 NaK+ Sodium Potassium diatomic cation 1
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 BP Boron monophosphide 1ΣC∞v
485 AlP Aluminum monophosphide 3ΠC∞v
486 AlP Aluminum monophosphide 1ΣC∞v
487 GaN Gallium mononitride 3ΠC∞v
488 GaN Gallium mononitride 1ΣC∞v
489 GaP Gallium monophosphide 3ΣC∞v
490 GaP Gallium monophosphide 1ΣC∞v
491 GaAs Gallium arsenide 3Π 
492 GaAs Gallium arsenide 1Σ 
493 BN boron nitride 3ΠC∞v
494 BN boron nitride 1ΣC∞v
495 BN+ boron nitride cation 2ΠC∞v
496 AlN Aluminum nitride 3ΠiC∞v
497 AlN Aluminum nitride 1ΣC∞v
498 CN Cyano radical 2ΣC∞v
499 CN- cyanide anion 1ΣC∞v
500 CN+ Cyano cation 1ΣC∞v
501 CP Carbon monophosphide 2ΣC∞v
502 CP- carbon monophosphide anion 1ΣC∞v
503 CP+ carbon monophosphide cation 3ΣC∞v
504 CP+ carbon monophosphide cation 1ΣC∞v
505 SiN Silicon nitride 2ΣC∞v
506 SiN- silicon mononitride anion 1ΣC∞v
507 SiN+ silicon mononitride cation 3ΠC∞v
508 SiP Silicon monophosphide 2ΠC∞v
509 SiP- Silicon monophosphide anion 1ΣC∞v
510 SiP+ Silicon monophosphide cation 3ΣC∞v
511 SiP+ Silicon monophosphide cation 1ΣC∞v
512 TiN Titanium mononitride 2ΣC∞v
513 N2 Nitrogen diatomic 1ΣgD∞h
514 N2 Nitrogen diatomic   
515 N2- nitrogen diatomic anion 2ΠgD∞h
516 N2+ diatomic nitrogen cation 2ΣgD∞h
517 PN Phosphorus mononitride 1ΣC∞v
518 PN- phosphorus nitride anion 2ΠC∞v
519 PN+ phosphorus nitride cation 2ΠC∞v
520 P2 Phosphorus diatomic 1ΣgD∞h
521 P2- phosphorus diatomic anion 2ΠgD∞h
522 P2+ phosphorus diatomic cation 2ΠUD∞h
523 AsN Arsenic mononitride 1ΣC∞v
524 AsP Arsenic monophosphide 1ΣC∞v
525 As2 Arsenic diatomic 1ΣgD∞h
526 HNB hydrogen nitrogen boron 2ΣC∞v
527 HNC hydrogen isocyanide 1ΣC∞v
528 HCN Hydrogen cyanide 1ΣC∞v
529 HCN- Hydrogen cyanide anion 2A'Cs
530 HCN+ hydrogen cyanide cation 2ΠC∞v
531 HNC+ hydrogen isocyanide cation   
532 HCP Phosphaethyne 1ΣC∞v
533 HCP+ Phosphaethyne cation   
534 NNH Dinitrogen monohydride 2A'Cs
535 NNH+ Dinitrogen monohydride cation 1ΣC∞v
536 HPO Hydrogen phosphorus oxide 1A'Cs
537 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
538 LiNH2 lithium amide   
539 HBNH Boranimine 1ΣC∞v
540 CNH2 Aminomethylidyne radical 2B2C2v
541 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
542 H2CN Dihydrogen cyanide radical 2B2C2v
543 H2CN+ hydrocyanonium cation 1A1C2v
544 HCNH methyleneazane 2A'CS cis
545 HCNH methyleneazane 2A'CS trans
546 HCNH+ N-protonated HCN 1ΣC∞v
547 H2NN Isodiazene   
548 N2H2 (E)-diazene 1AgC2h
549 N2H2 (Z)-Diazene 1A1C2v
550 N2H2+ trans-diazene cation 2AGC2h
551 CH2NH Methanimine 1A'Cs
552 CH2NH+ Methanimine cation   
553 CHNH2 aminomethylene   
554 CHNH2+ Aminocarbene cation   
555 CH2PH Phosphaethene 1A'Cs
556 BH2NH2 Boranamine   
557 CH2NH2+ methyleneamine cation 1A1C2v
558 N2H4 Hydrazine 1AC2
559 N2H4+ hydrazine cation 2AGC2h
560 P2H4 Diphosphine 1AC2
561 CH3NH2 methyl amine 1A'Cs
562 CH3PH2 Methyl phosphine 1A'Cs
563 SiH3NH2 Silane, amino   
564 N2H5+ protonated hydrazine 1A'Cs
565 BH3PH3 borane phosphine   
566 BH3NH3 borane ammonia 1A1C3v
567 CH3NH3 methyl ammonium radical 2A1C3v
568 CH3NH3+ protonated methylamine 1A1C3v
569 CH3PH3+ methyl phosphine, protonated 1A1C3v
570 NH3NH3 Ammonia Dimer 1AgC2h
571 NH3NH3 Ammonia Dimer 1A'Cs
572 N2H7+ ammonia ammonium dimer   
573 LiO lithium oxide 2ΣC∞v
574 LiO- lithium oxide anion 1ΣC∞v
575 LiO- lithium oxide anion 3ΣC∞v
576 LiO+ lithium oxide cation 3ΣC∞v
577 LiO+ lithium oxide cation 1ΣC∞v
578 LiS Lithium monosulfide 2ΠC∞v
579 LiS+ Lithium sulfide cation 3ΣC∞v
580 NaO sodium monoxide 2ΣC∞v
581 NaO- sodium oxide anion 1ΣC∞v
582 NaO+ sodium oxide cation 3ΣC∞v
583 KO Potassium monoxide 2ΣC∞v
584 KO+ Potassium monoxide cation 3ΣC∞v
585 NaS Sodium sulfide 2ΠC∞v
586 CuO Copper Monoxide 2ΠC∞v
587 LiSe Lithium monoselenide   
588 BeO beryllium oxide 1ΣC∞v
589 BeO- Beryllium monoxide anion 2ΣC∞v
590 BeO+ Beryllium monoxide cation 2ΠC∞v
591 BeS beryllium sulfide 1ΣC∞v
592 MgO magnesium oxide 1Σ+C∞v
593 MgO- magnesium oxide anion 2ΣC∞v
594 MgO+ magnesium oxide cation 2ΠC∞v
595 CaO Calcium monoxide 1ΣC∞v
596 MgS magnesium sulfide 1ΣC∞v
597 MgS- magnesium sulfide anion 2ΣC∞v
598 MgS+ magnesium sulfide cation 2ΠC∞v
599 CaS Calcium sulfide 1ΣC∞v
600 ZnO zinc monoxide 1ΣC∞v
601 ZnS Zinc sulfide 1Σ+C∞v
602 ZnS Zinc sulfide 3ΠC∞v
603 BeS- Beryllium monosulfide anion 2ΣC∞v
604 BeS+ Beryllium monosulfide cation 2ΠC∞v
605 BO boron monoxide 2ΣC∞v
606 BO- boron monoxide anion 1ΣC∞v
607 AlO Aluminum monoxide 2ΣC∞v
608 AlO- Aluminum monoxide anion 1ΣC∞v
609 AlO+ aluminum monoxide cation 1ΣC∞v
610 BS boron sulfide 2ΣC∞v
611 BS- boron monosulfide anion 1ΣC∞v
612 BS+ boron monosulfide cation 1ΣC∞v
613 AlS Aluminum sulfide 2ΣC∞v
614 AlS- aluminum monosulfide anion 1ΣC∞v
615 AlS+ aluminum monosulfide cation 1ΣC∞v
616 ScO Scandium monoxide 2ΣC∞v
617 GaO Gallium monoxide 2ΣC∞v
618 GaS Gallium monosulfide   
619 BO+ boron monoxide cation 1ΣC∞v
620 CO Carbon monoxide 1ΣC∞v
621 CO Carbon monoxide 3ΠC∞v
622 CO- carbon monoxide anion 2ΠC∞v
623 CO+ carbon monoxide cation 2ΣC∞v
624 CS carbon monosulfide 1ΣC∞v
625 CS- carbon monosulfide anion 2ΠC∞v
626 CS+ carbon monosulfide cation 2ΣC∞v
627 SiO Silicon monoxide 1ΣC∞v
628 SiO- silicon monoxide anion 2ΠC∞v
629 SiO+ silicon monoxide cation 2ΣC∞v
630 SiS silicon monosulfide 1ΣC∞v
631 SiS- silicon monosulfide anion 2ΠC∞v
632 SiS+ silicon monosulfide cation 2ΣC∞v
633 TiO Titanium monoxide 3ΔC∞v
634 CSe Carbon monoselenide 1ΣC∞v
635 CSe- Carbon monoselenide anion 2ΠC∞v
636 CSe+ Carbon monoselenide cation 2ΣC∞v
637 GeO Germanium monoxide 1ΣC∞v
638 GeO+ Germanium monoxide cation 2ΣC∞v
639 GeS Germanium monosulfide 1ΣC∞v
640 SiSe Silicon Monoselenide   
641 SiSe+ Silicon Monoselenide cation   
642 GeSe Germanium monoselenide   
643 NO Nitric oxide 2ΠC∞v
644 NO- nitric oxide anion 3ΣC∞v
645 NO- nitric oxide anion 1ΔC∞v
646 NO+ nitric oxide cation 1ΣC∞v
647 NS Mononitrogen monosulfide 2ΠC∞v
648 NS- nitrogen sulfide anion 3ΣC∞v
649 NS- nitrogen sulfide anion 1ΣC∞v
650 NS+ nitrogen sulfide cation 1ΣC∞v
651 PO Phosphorus monoxide 2ΠC∞v
652 PO- phosphorus monoxide anion 3ΣC∞v
653 PO+ phosphorus monoxide cation 1ΣC∞v
654 PS phosphorus sulfide 2ΣC∞v
655 PS- phosphorus monosulfide anion 3ΣC∞v
656 PS- phosphorus monosulfide anion 1ΣC∞v
657 PS+ phosphorus monosulfide cation 1ΣC∞v
658 VO Vanadium monoxide 4Σ- 
659 AsO Arsenic monoxide 2ΠC∞v
660 NSe Nitrogen monoselenide 2ΠC∞v
661 AsS Arsenic monosulfide 2ΠC∞v
662 PSe Phosphorus monoselenide 2ΠC∞v
663 AsSe Arsenic monoselenide 2ΠC∞v
664 O2 Oxygen diatomic 3ΣgD∞h
665 O2 Oxygen diatomic 1ΔgD∞h
666 O2 Oxygen diatomic 1Σu-D∞h
667 O2- oxygen diatomic anion 2ΠD∞h
668 O2-- dioxygen dianion   
669 O2+ diatomic oxygen cation 2ΠgD∞h
670 SO Sulfur monoxide 3ΣC∞v
671 SO Sulfur monoxide 1ΣC∞v
672 SO- sulfur monoxide anion 2ΠC∞v
673 SO+ sulfur monoxide cation 2ΠC∞v
674 S2 Sulfur diatomic 3ΣgD∞h
675 S2 Sulfur diatomic 1ΣD∞h
676 S2- sulfur diatomic anion 2ΠD∞h
677 S2+ sulfur diatomic cation 2ΠD∞h
678 SeO Selenium monoxide 3ΣC∞v
679 SeO Selenium monoxide 1?C∞v
680 SeO- selenium monoxide anion 2ΠC∞v
681 SeO+ selenium monoxide cation 2ΠC∞v
682 SeS Selenium monosulfide 3ΣC∞v
683 SeS- selenium monosulfide anion 2ΠC∞v
684 SeS+ selenium monosulfide cation 2ΠC∞v
685 TeO Tellurium monoxide   
686 Se2 Selenium diatomic 3ΣgD∞h
687 Se2 Selenium diatomic 1Σg+D∞h
688 Se2- selenium diatomic anion 2ΠD∞h
689 Se2+ selenium diatomic cation 2ΠgD∞h
690 Te2 Tellurium diatomic   
691 LiOH lithium hydroxide 1ΣC∞v
692 NaOH sodium hydroxide 1ΣC∞v
693 KOH Potassium hydroxide 1ΣC∞v
694 BeOH beryllium monohydroxide 2A'Cs
695 BeOH beryllium monohydroxide 2ΣC∞v
696 MgOH magnesium hydroxide 2A'Cs
697 CaOH Calcium monohydroxide 2Σ+C∞v
698 HBO Boron hydride oxide 1ΣC∞v
699 HBS hydrogen boron sulfide 1ΣC∞v
700 COH Hydroxymethylidyne   
701 COH+ Carbon Monoxide, protonated 1ΣC∞v
702 HCO Formyl radical 2A'Cs
703 HCO- formyl anion 1A'Cs
704 HCO+ Formyl cation 1ΣC∞v
705 HCS Thioformyl radical 2A'Cs
706 HCS Thioformyl radical 2ΠC∞v
707 HCS- Thioformyl anion 1A'Cs
708 HCS- Thioformyl anion 3A"Cs
709 HCS+ Thioformyl cation 1ΣC∞v
710 HNO Nitrosyl hydride 1A'Cs
711 HNO- Nitrosyl hydride anion 2A"Cs
712 HNO+ Nitrosyl hydride cation 2A'Cs
713 NOH Hydroxyimidogen 3A"Cs
714 NOH+ O-protonated nitric oxide 2A'Cs
715 HNS Sulfur imide 1A'Cs
716 HNS- Sulfur imide anion 2ACs
717 HO2 Hydroperoxy radical 2A"Cs
718 HO2 Hydroperoxy radical 2ΠC∞v
719 HO2- Hydroperoxy anion 1A'Cs
720 HO2+ Hydroperoxy cation 3A"Cs
721 HO2+ Hydroperoxy cation 3ΣC∞v
722 HO2+ Hydroperoxy cation 1A'Cs
723 HSO+ Sulfur Monoxide, S-protonated   
724 SOH Sulfur Hydroxide   
725 SOH+ Sulfur Monoxide, protonated   
726 HS2 Thiosulfeno radical 2A"Cs
727 H2CO Formaldehyde 1A1C2v
728 H2CO- formaldehyde anion 2A'Cs
729 H2CO- formaldehyde anion   
730 H2CO+ formaldehyde cation 2B2C2v
731 HOCH hydroxycarbene 1A'CS trans
732 HOCH hydroxycarbene 1A'CS cis
733 H2CS Thioformaldehyde 1A1C2v
734 H2CS- thioformaldehyde anion   
735 H2CS- thioformaldehyde anion   
736 H2CS+ thioformaldehyde cation 2B2C2v
737 H2CSe Selenoformaldehyde   
738 H2NO nitroxide 2B1C2v
739 H2NO nitroxide 2A'Cs
740 H2O2 Hydrogen peroxide 1AC2
741 H2O2 Hydrogen peroxide 1AgC2h
742 H2O2+ Hydrogen peroxide cation 2BgC2h
743 H2O2+ Hydrogen peroxide cation 2A1C2v
744 H2OO water oxide   
745 HOSH hydrogen thioperoxide   
746 H2S2 Disulfane 1AC2
747 H2S2+ hydrogen disulfide cation 2BgC2h
748 H2Se2 hydrogen diselenide   
749 CH2OH Hydroxymethyl radical 2AC1
750 CH2OH+ hydroxymethyl cation 1A'Cs
751 CH3O Methoxy radical 2A'C1
752 CH3O- methoxy anion 1A1C3v
753 CH3O+ Methoxy cation 3A1C3v
754 CH3S thiomethoxy 2A'C3v
755 H2CSH+ Thioformaldehyde, protonated 1A'Cs
756 NH2OH hydroxylamine 1A'Cs
757 NH2OH+ Hydroxylamine cation   
758 NH3O Ammonia Oxide 1A1C3v
759 H2POH Phosphinous acid 1A1'CS trans
760 H2POH Phosphinous acid 1A1'CS cis
761 H3PO Phosphine oxide 1A1C3v
762 NH2SH Thiohydroxylamine   
763 NH2SH Thiohydroxylamine   
764 NH3S sulfidoazane   
765 H3O2+ hydrogen peroxide, protonated 1A'Cs
766 CH3OH Methyl alcohol 1A'Cs
767 CH3OH- Methyl alcohol anion 2A'Cs
768 CH3OH- Methyl alcohol anion 2A'CS eclipsed
769 CH3OH+ Methyl alcohol cation 2A"Cs
770 CH3OH+ Methyl alcohol cation 2AC1
771 CH3SH Methanethiol 1A'Cs
772 CH3SH+ Methanethiol cation 2A"Cs
773 SiH3OH silanol   
774 CH3SeH Methane selenol 1A'Cs
775 NH2OH2+ protonated hydroxylamine   
776 NH3OH+ N-protonated hydroxylamine   
777 H2OH2O water dimer 1A'Cs
778 CH3OH2+ Methanol, protonated 1A'Cs
779 CH3SH2+ protonated methylsulfide 1A'Cs
780 H2ONH3 Water Ammonia Dimer 1A'C1
781 H5O2+ Dihydroxonium ion 1AC2
782 LiF lithium fluoride 1ΣC∞v
783 LiCl lithium chloride 1ΣC∞v
784 LiCl- lithium chloride anion 2ΣC∞v
785 LiCl+ lithium chloride cation 2ΠC∞v
786 NaF sodium fluoride 1ΣC∞v
787 NaF- sodium fluoride anion 2ΣC∞v
788 NaF+ sodium fluoride cation 2ΣC∞v
789 KF Potassium Fluoride 1ΣC∞v
790 NaCl Sodium Chloride 1ΣC∞v
791 NaCl- sodium chloride anion 2ΣC∞v
792 NaCl+ sodium chloride cation 2ΠC∞v
793 KCl Potassium Chloride 1ΣC∞v
794 CuF Copper monofluoride 1ΣC∞v
795 LiBr Lithium Bromide 1ΣC∞v
796 LiBr- lithium bromide anion 2ΣC∞v
797 LiBr+ lithium bromide cation 2ΠC∞v
798 CuCl Copper monochloride 1ΣC∞v
799 NaBr Sodium Bromide 1ΣC∞v
800 NaBr- sodium bromide anion 2ΣC∞v
801 NaBr+ sodium bromide cation 2ΠC∞v
802 KBr Potassium Bromide 1ΣC∞v
803 LiI Lithium Iodide   
804 NaI Sodium Iodide   
805 LiF- lithium fluoride anion 2ΣC∞v
806 LiF+ lithium fluoride cation 2ΠC∞v
807 BeF Beryllium monofluoride 2ΣC∞v
808 BeF- Beryllium monofluoride anion 1ΣC∞v
809 BeF+ Beryllium monofluoride cation 1ΣC∞v
810 BeCl beryllium monochloride 2ΣC∞v
811 MgF Magnesium monofluoride 2ΣC∞v
812 MgF- magnesium fluoride anion 1ΣC∞v
813 MgF+ magnesium fluoride cation 1ΣC∞v
814 CaF Calcium monofluoride 2ΣC∞v
815 MgCl magnesium monochloride 2ΣC∞v
816 MgCl- magnesium monochloride anion 1ΣC∞v
817 MgCl+ magnesium monochloride cation 1ΣC∞v
818 CaCl calcium monochloride 2ΣC∞v
819 TiCl Titanium Monochloride 4ΣC∞v
820 ZnF Zinc monofluoride 2ΣC∞v
821 ZnF- Zinc monofluoride anion 1ΣC∞v
822 ZnCl Zinc monochloride 2ΣC∞v
823 CaBr Calcium monobromide   
824 BeCl- beryllium monochloride anion 1ΣC∞v
825 BeCl+ beryllium monochloride cation 1ΣC∞v
826 BF Boron monofluoride 1ΣC∞v
827 BF- Boron monofluoride anion 2ΠC∞v
828 BF+ Boron monofluoride cation 2ΣC∞v
829 AlF Aluminum monofluoride 1Σ+C∞v
830 AlF- Aluminum monofluoride anion 2ΠC∞v
831 AlF+ Aluminum monofluoride cation 2ΣC∞v
832 BCl boron monochloride 1ΣC∞v
833 BCl- boron monochloride anion 2ΠC∞v
834 BCl+ boron monochloride cation 2ΣC∞v
835 AlCl Aluminum monochloride 1ΣC∞v
836 AlCl- aluminum monochloride anion 2ΠC∞v
837 AlCl+ aluminum monochloride cation 2ΣC∞v
838 ScF Scandium monofluoride 1ΣC∞v
839 ScF Scandium monofluoride 3ΔC∞v
840 BBr Boron monobromide 1ΣC∞v
841 GaF Gallium monofluoride 1ΣC∞v
842 GaF+ Gallium monofluoride cation 2ΣC∞v
843 AlBr Aluminum monobromide   
844 GaCl Gallium monochloride 1ΣGC∞v
845 GaCl+ Gallium monochloride cation 2ΣC∞v
846 AlI Aluminum monoiodide   
847 GaBr Gallium monobromide   
848 CF Fluoromethylidyne 2ΠC∞v
849 CF- carbon monofluoride anion 3ΣC∞v
850 CF- carbon monofluoride anion 1ΣC∞v
851 CF+ carbon monofluoride cation 1ΣC∞v
852 CCl carbon monochloride 2ΠC∞v
853 CCl- carbon monochloride anion 3ΣC∞v
854 CCl+ carbon monochloride cation 1ΣC∞v
855 SiF silicon monofluoride 2ΠC∞v
856 SiF- silicon monofluoride anion 3ΣC∞v
857 SiF- silicon monofluoride anion 1ΣC∞v
858 SiF+ silicon monofluoride cation 1ΣC∞v
859 SiCl Clorosilylidyne 2ΠC∞v
860 SiCl- silicon monochloride anion 3ΣC∞v
861 SiCl+ silicon monochloride cation 1ΣC∞v
862 CBr Carbon monobromide 2ΠC∞v
863 GeF Germanium monofluoride 2ΠC∞v
864 GeF+ Germanium monofluoride cation 1ΣC∞v
865 GeCl Germanium monochloride 2ΠC∞v
866 GeCl+ Germanium monochloride cation   
867 SiBr Silicon monobromide 2ΠC∞v
868 SiBr+ Silicon monobromide cation   
869 NF nitrogen fluoride 3ΣC∞v
870 NF nitrogen fluoride 1ΣC∞v
871 NF- nitrogen monofluorine anion 2ΠC∞v
872 NF+ nitrogen monofluoirde cation 2ΠC∞v
873 NCl nitrogen monochloride 3ΣC∞v
874 NCl nitrogen monochloride 1ΣC∞v
875 NCl- nitrogen monochloride anion 2ΠC∞v
876 NCl+ nitrogen monochloride cation 2ΠC∞v
877 PF phosphorus monofluoride 3ΣC∞v
878 PF phosphorus monofluoride 1ΔC∞v
879 PF phosphorus monofluoride 1ΣC∞v
880 PF- phosphorus monofluoride anion 2ΠC∞v
881 PF+ phosphorus monofluoride cation 2ΠC∞v
882 PCl phosphorus chloride 3ΣC∞v
883 PCl phosphorus chloride 1ΣC∞v
884 PCl- phosphorus monochloride anion 2ΠC∞v
885 PCl+ phosphorus monochloride cation 2ΠC∞v
886 AsF Arsenic monofluoride 3ΣC∞v
887 AsF Arsenic monofluoride 1ΔC∞v
888 AsF Arsenic monofluoride 1ΣC∞v
889 NBr nitrogen monobromide 3Σ-C∞v
890 AsCl Arsenic monochloride 3ΣC∞v
891 PBr Phosphorus monobromide   
892 FO Oxygen monofluoride 2ΠC∞v
893 FO- flourine oxide anion 1ΣC∞v
894 FO+ fluorine monoxide cation 3ΣC∞v
895 ClO Monochlorine monoxide 2ΠC∞v
896 ClO- chlorine monoxide anion 1ΣC∞v
897 ClO+ chlorine monoxide cation 3ΣC∞v
898 ClO+ chlorine monoxide cation 1ΣC∞v
899 SF Monosulfur monofluoride 2ΠC∞v
900 SF- sulfur monofluoride anion 1ΣC∞v
901 SF+ sulfur monofluoride cation 3ΣC∞v
902 SF+ sulfur monofluoride cation 1ΣC∞v
903 SCl sulfur monochloride 2ΠC∞v
904 SCl- sulfur monochloride anion 1ΣC∞v
905 SCl+ sulfur monochloride cation 3ΣgC∞v
906 SCl+ sulfur monochloride cation 1ΣC∞v
907 BrO Bromine monoxide 2ΠC∞v
908 BrO- Bromine monoxide anion 1ΣC∞v
909 BrO+ Bromine monoxide cation   
910 SeF Selenium monofluoride 2ΠC∞v
911 SBr Sulfur monobromide radical   
912 SBr+ Sulfur monobromide cation   
913 SeCl Selenium monochloride 2ΠC∞v
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 Propargyl radical 2B1Cs
1001 C3H3- Propargyl anion 1A'Cs
1002 C3H3- Propargyl anion 1A1C2v
1003 C3H3+ cyclopropenyl cation 1A1D3h
1004 C3H3+ Propargyl cation 1A1C2v
1005 C3H4 cyclopropene 1A1C2v
1006 CH2CCH2 allene 1A1D2d
1007 CH3CCH propyne 1A'C3v
1008 C3H5 Allyl radical 2A2C2v
1009 C3H5 Allyl radical 2A"Cs
1010 C3H5+ Allyl cation 1A1C2v
1011 CH3CHCH 1-propenyl radical 2A'Cs
1012 Zn(CH3)2 dimethyl zinc 1A1'D3h
1013 Zn(CH3)2 dimethyl zinc 1A1GD3d
1014 Zn(CH3)2 dimethyl zinc 1A1C2v
1015 C3H6 Cyclopropane 1A1'D3h
1016 CH2CHCH3 Propene 1A'Cs
1017 C3H7 n-Propyl radical 2A"C1
1018 C3H7+ cyclopropane, protonated   
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 KCN Potassium cyanide 1ΣC∞v
1032 KCN Potassium cyanide 1A'Cs
1033 CuCN Copper cyanide 1ΣC∞v
1034 CuCN Copper cyanide 3ΠCs
1035 ZnCN Zinc monocyanide 2ΣC∞v
1036 ZnNC Zinc isocyanide 2ΣC∞v
1037 AlCN Aluminum monocyanide   
1038 AlNC Aluminum isocyanide   
1039 CN2 3H-Diazirin-3-ylidene 1A1C2v
1040 CNN Diazocarbene   
1041 NCN Cyanoimidogen 3ΣgD∞h
1042 NCN Cyanoimidogen 1ΣgD∞h
1043 N3 azide radical 2ΠgD∞h
1044 N3- azide anion 1ΣGD∞h
1045 N3+ azide cation 3ΣgD∞h
1046 N3+ azide cation 3ΣC∞v
1047 HCCN cyanomethylene 3A"Cs
1048 HCCN cyanomethylene 3ΣC∞v
1049 HN3 hydrogen azide 1A'Cs
1050 HN3+ Hydrazoic acid cation   
1051 HNCNH diiminomethane 1AC2
1052 CH2N2 diazirine 1A1C2v
1053 CH2NN diazomethane 1A1C2v
1054 NH2CN cyanamide 1A'Cs
1055 NH2CN cyanamide 1A1C2v
1056 HNNNH+ 1,2-Triazadienium   
1057 NH2NN+ hydrazoic acid, protonated   
1058 CH3CN Acetonitrile 1A1C3v
1059 CH3CN- acetonitrile anion 2EC3v
1060 CH3CN- acetonitrile anion 2A'Cs
1061 CH3CN+ Acetonitrile cation 2EC3v
1062 CH3CN+ Acetonitrile cation 2A"Cs
1063 CH3NC methyl isocyanide 1A1C3v
1064 CHNCH2 2H-Azirine   
1065 CHNHCH 1H-Azirine   
1066 H2CCNH Ethenimine   
1067 H2CNCH methyleneaminomethylene   
1068 HCCNH2 Ethynamine   
1069 HCNCH2+ 2H-Azirine cation   
1070 HNCNH2+ diiminomethane, protonated 1A'Cs
1071 NCNH3+ Cyanamide, protonated 1A1C3v
1072 NH2CNH+ cyanamide, cn protonated   
1073 NH3CN+ cyanamide, amine protonated   
1074 CH2CHNH vinylazine 2A"CS cis
1075 CH2CHNH vinylazine 2A"CS trans
1076 CH3CHN methylmethaniminyl radical 2A'Cs
1077 NHCHNH2 aminomethanimine 1AC1
1078 C2H5N Aziridine 1A'C1
1079 CH2CHNH2 aminoethene 1AC1
1080 CH2NCH3 N-methylmethanimine 1A'Cs
1081 CH3CHNH ethanimine 1A'CS NH up
1082 CH3CHNH ethanimine 1A'CS NH down
1083 C2H5NH+ Protonated Aziridine 1A1C2v
1084 C2H6N+ aziridine, protonated 1A1C2v
1085 NH2CH2NH2 diaminomethane 1A1C2v
1086 NH2CH2NH2 diaminomethane 1AC2
1087 CH3CH2NH2 Ethylamine 1A'Cs
1088 CH3CH2NH2 Ethylamine   
1089 CH3NHCH3 Dimethylamine 1A'Cs
1090 CH3PHCH3 dimethylphosphine 1A'Cs
1091 (CH3)2NH2+ dimethylammonium cation 1A1C2v
1092 CH3CH2NH3+ ethylamine, protonated 1A'Cs
1093 Li2O dilithium oxide 1ΣgD∞h
1094 Li2O+ dilithium oxide cation 2ΠD∞h
1095 Li2S dilithium sulfide 1ΣGD∞h
1096 Na2O disodium monoxide 1ΣgLinear
1097 Na2O disodium monoxide 1A1C2v
1098 Na2S Sodium sulfide   
1099 Na2S Sodium sulfide   
1100 LiO2 Lithium dioxide   
1101 NaO2 Sodium superoxide   
1102 CCO Dicarbon monoxide 3ΣC∞v
1103 CCO Dicarbon monoxide 1ΠC∞v
1104 CNO- fulminate 1ΣC∞v
1105 NCO isocyanato radical 2ΠC∞v
1106 NCO- cyanate 1ΣC∞v
1107 SCN thiocyanato radical 2ΠC∞v
1108 SCN- thiocyanide anion 1ΣC∞v
1109 BO2 Boron dioxide 2A'D∞h
1110 BO2- Boron dioxide anion 1ΣgD∞h
1111 BO2+ Boron dioxide cation 3ΣgD∞h
1112 BO2+ Boron dioxide cation 1ΠgD∞h
1113 N2O Nitrous oxide 1ΣC∞v
1114 N2O- Nitrous oxide anion 2A'Cs
1115 N2O+ Nitrous oxide cation 2ΠC∞v
1116 NNS Nitrogen sulfide 1ΣC∞v
1117 PPO Phosphorus oxide phosphide 1ΣC∞v
1118 CO2 Carbon dioxide 1ΣgD∞h
1119 CO2- Carbon dioxide anion 2A1C2v
1120 CO2- Carbon dioxide anion 2ΠuD∞h
1121 CO2+ Carbon dioxide cation 2ΠgD∞h
1122 CO2+ Carbon dioxide cation 2ΠC∞v
1123 OCS Carbonyl sulfide 1ΣC∞v
1124 OCS+ Carbonyl sulfide cation 2ΠC∞v
1125 SiO2 silicon dioxide 1ΣgD∞h
1126 CS2 Carbon disulfide 1ΣgD∞h
1127 CS2- Carbon disulfide anion 2A1C2v
1128 CS2+ Carbon disulfide cation 2ΠD∞h
1129 TiO2 Titanium dioxide 1A1C2v
1130 SiS2 Silicon disulfide 1ΣGD∞h
1131 GeO2 Germanium dioxide 1ΣgD∞h
1132 OCSe Carbonyl selenide 1ΣC∞v
1133 SCSe Carbon sulfide selenide   
1134 GeS2 Germanium disulfide 1ΣGD∞h
1135 CSe2 Carbon diselenide 1A1D∞h
1136 SCTe Carbon sulfide Telluride   
1137 NO2 Nitrogen dioxide 2A1C2v
1138 NO2- Nitrogen dioxide anion 1A1C2v
1139 NO2+ Nitrogen dioxide cation 1ΣGD∞h
1140 NSO sulfinyl amidogen   
1141 PO2 Phosphorus dioxide 2A1C2v
1142 PO2- Phosphorus dioxide anion 1A1C2v
1143 PO2+ Phosphorus dioxide cation 1ΣGD∞h
1144 SNO Nitrogen oxide sulfide   
1145 AsO2 Aresenic dioxide 2A1C2v
1146 O3 Ozone 1A1Cs
1147 O3- Ozone anion 2B1C2v
1148 O3- Ozone anion  Cs
1149 O3+ Ozone cation 2A1C2v
1150 SO2 Sulfur dioxide 1A1C2v
1151 SO2- Sulfur dioxide anion 2B1C2v
1152 SO2+ Sulfur dioxide cation 2A1C2v
1153 SSO Disulfur monoxide 1A'Cs
1154 S3 Sulfur trimer 1A1C2v
1155 S3 Sulfur trimer   
1156 S3- Sulfur trimer anion 2B1C2v
1157 S3+ Sulfur trimer cation 2B2C2v
1158 SeO2 Selenium dioxide 1A1C2v
1159 SeO2+ Selenium dioxide cation 2A1C2v
1160 TeO2 Tellurium Dioxide   
1161 HCCO ketenyl radical 2ΠC∞v
1162 HCCO ketenyl radical 2A"Cs
1163 HCNO fulminic acid 1ΣC∞v
1164 HCNO fulminic acid 1A'Cs
1165 HNCO Isocyanic acid 1A'Cs
1166 HOCN cyanic acid 1A'Cs
1167 HNCS Isothiocyanic acid   
1168 HNCS Isothiocyanic acid   
1169 HSCN thiocyanic acid 1A'Cs
1170 HCO2- formate anion 1A1C2v
1171 HNNO+ Nitrous oxide, N-protonated 1A'Cs
1172 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
1173 HCOO formate neutral radical 2A'Cs
1174 HOCO Hydrocarboxyl radical 1A'cis
1175 HOCO Hydrocarboxyl radical 1A'trans
1176 HOCO+ Hydrocarboxyl cation 1A'Cs
1177 HNO2 Nitrous acid 1A'Cs
1178 HNO2+ nitrous acid cation 2A'Cs
1179 O3H+ protonated ozone 1A'Cs
1180 O3H+ protonated ozone   
1181 SO2H+ protonated sulfur dioxide 1A'Cs
1182 C2H2O Oxirene 1A1C2v
1183 CH2CO Ketene 1A1C2v
1184 CH2CO+ Ketene cation 2B1C2v
1185 HCCOH ethynol 1A'Cs
1186 CH2CS Thioketene   
1187 Be(OH)2 Beryllium hydroxide   
1188 Be(OH)2 Beryllium hydroxide   
1189 Be(OH)2 Beryllium hydroxide   
1190 Mg(OH)2 Magnesium dihydroxide 1AgC2h
1191 Mg(OH)2 Magnesium dihydroxide 1AC2
1192 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
1193 NH2NO Nitrosamide 1AC1
1194 CH2O2 Dioxirane 1A1C2v
1195 H2COO Dioxymethyl radical 2A'Cs
1196 H2COO+ dioxymethyl cation 2A'Cs
1197 HCOOH Formic acid 1A'Cs
1198 HCOOH Formic acid   
1199 H2O3 Hydrogen trioxide 1AC2
1200 HSSSH trisulfane 1AC2
1201 HSSSH trisulfane 1A'Cs
1202 NaOCH3 Sodium methoxide 1A1C3v
1203 CH2BOH hydroxy(methylene)borane 1A'Cs
1204 BH3CO Borane carbonyl 1A1C3v
1205 CH3BO Borane, methyloxo- 1A1C3v
1206 CH2CHO Vinyloxy radical 2A"Cs
1207 CH2COH+ ketene, protonated   
1208 CH3CO Acetyl radical 2A'Cs
1209 CH3CO- Acetyl anion 1A'Cs
1210 CH3CO+ acetyl cation 1A1C3v
1211 CH2NOH formaldoxime 1A'Cs
1212 CH3NO nitrosomethane 1A'Cs
1213 CHONH2 formamide 1A'Planar
1214 CHONH2 formamide 1ANon-Planar
1215 CNOH3 1,2-oxaziridine 1AC1
1216 HOCHNH hydroxymethylimine 1A'CS H all up
1217 HOCHNH hydroxymethylimine 1A'CS OH down
1218 HOCHNH hydroxymethylimine 1A'CS CH up
1219 CHSNH2 thioformamide   
1220 NHCHSH Methanimidothioic acid   
1221 CH2OOH CH2OOH radical 2AC1
1222 CH3OO methylperoxy radical 2A"Cs
1223 CH3OO- methylperoxy anion 1A'Cs
1224 CH3OO- methylperoxy anion 1A'Cs
1225 CH3OO+ methylperoxy cation 1A'Cs
1226 CH3OO+ methylperoxy cation 1A'CS eclipsed
1227 C2H4O Ethylene oxide 1A1C2v
1228 C2H4O+ ethylene oxide cation   
1229 CH2CHOH ethenol 1A'Cs
1230 CH3CHO Acetaldehyde 1A'Cs
1231 CH3CHO+ acetaldehyde cation   
1232 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1233 C2H4S Thiirane 1A1C2v
1234 CH2CHSH Ethenethiol   
1235 CH3CHS Thioacetaldehyde 1A'C1
1236 H2CONH2+ protonated formamide 1A'Cs
1237 NH2CHOH+ Formamide, O-protonated   
1238 CH2(OH)2 methanediol 1AC2
1239 CH3OOH Methyl peroxide 1AC1
1240 CH3SSH Hydrogen methyl disulfide   
1241 HSCH2SH Methanedithiol   
1242 H2OH2CO water formaldehyde dimer 1AC1
1243 C2H4OH+ ethylene oxide, protonated 1A'Cs
1244 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1245 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1246 CH3CH2O Ethoxy radical 2A'Cs
1247 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1248 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1249 CH3OCH2 methoxymethyl radical 2AC1
1250 NH2CH2OH aminomethanol   
1251 CH3CH2OH Ethanol 1A'Cs
1252 CH3OCH3 Dimethyl ether 1A1C2v
1253 CH3CH2SH ethanethiol 1A'Cs
1254 CH3CH2SH ethanethiol 1AC1
1255 CH3SCH3 Dimethyl sulfide 1A1C2v
1256 CH3SCH3+ dimethyl sulfide cation   
1257 CH3SeCH3 dimethylselenide 1A1C2v
1258 CH3OHH2O methanol water dimer 1A'C1
1259 H2OCH3OH water methanol dimer 1AC1
1260 CuF2 Copper difluoride 2ΠgD∞h
1261 ZnF2 Zinc difluoride 1ΣGD∞h
1262 ZnF2 Zinc difluoride 1A1C2v
1263 CNF iso cyanogen fluoride 1ΣC∞v
1264 FCN Cyanogen fluoride 1ΣC∞v
1265 ClCN chlorocyanogen 1ΣC∞v
1266 BrCN Cyanogen bromide 1ΣC∞v
1267 ICN Cyanogen iodide 1ΣC∞v
1268 FBO Boron monofluoride monoxide   
1269 BeF2 Beryllium fluoride 1ΣgD∞h
1270 MgF2 Magnesium fluoride 1ΣgD∞h
1271 BeCl2 Beryllium chloride 1ΣgD∞h
1272 MgCl2 Magnesium dichloride 1ΣgC2v
1273 CaCl2 Calcium Chloride 1ΣgD∞h
1274 ZnCl2 Zinc dichloride 1ΣGD∞h
1275 ZnCl2 Zinc dichloride 1A1C2v
1276 BeBr2 Beryllium bromide   
1277 CaBr2 Calcium dibromide   
1278 CaF2 Calcium difluoride 1ΣgC2v
1279 FCO Carbonyl fluoride 2A'Cs
1280 FCO+ Carbonyl fluoride cation 1ΣC∞v
1281 ClCO carbonyl monochloride 2A'Cs
1282 ClCO carbonyl monochloride 2ΣC∞v
1283 BF2 Boron difluoride radical 2A1C2v
1284 FNO Nitrosyl fluoride 1A'Cs
1285 ClNO Nitrosyl chloride 1A'Cs
1286 FNS Thionitrosyl fluoride 1A'Cs
1287 FSN Thiazyl fluoride 1A'Cs
1288 OPCl Phosphorus oxychloride   
1289 BrNO Nitrosyl bromide 1A'Cs
1290 INO Nitrosyl iodide 1A'Cs
1291 CF2 Difluoromethylene 1A1D∞h
1292 CF2 Difluoromethylene 3B1C2v
1293 CF2- Difluoromethylene anion 2B1C2v
1294 CF2+ Difluoromethylene cation 2A1C2v
1295 CFCl chlorofluoromethylene 1A'Cs
1296 SiF2 Silicon difluoride 1A1C2v
1297 SiF2 Silicon difluoride 3B1C2v
1298 SiF2+ Silicon difluoride cation 2A1C2v
1299 CCl2 dichloromethylene 1A1C2v
1300 CCl2- dichloromethylene anion 2B1C2v
1301 CCl2+ dichloromethylene cation 2A1C2v
1302 SiCl2 Dichlorosilylene 1A1C2v
1303 GeF2 Germanium difluoride 1A1C2v
1304 GeCl2 Germanium dichloride 1A1C2v
1305 CBr2 dibromomethylene 1A1C2v
1306 CBr2 dibromomethylene 3B1C2v
1307 FOO Dioxygen monofluoride radical 2A"Cs
1308 FOO+ Fluorine dioxide cation   
1309 ClOO chloroperoxy radical 2A"Cs
1310 ClOO+ chloroperoxy cation 1A'Cs
1311 OClO Chlorine dioxide 2B1D∞h
1312 OClO- Chlorine dioxide anion 1A'Cs
1313 OClO+ Chlorine dioxide cation 1A1C2v
1314 ClSO Sulfur chloride oxide 2A"Cs
1315 ClS2 Sulfur chloride 2A"Cs
1316 BrOO Bromine dioxide   
1317 OBrO Bromine dioxide radical 2B1C2v
1318 NF2 Difluoroamino radical 2B1C2v
1319 NF2+ Difluoroamino cation 1A1C2v
1320 PF2 Phosphorus difluoride   
1321 PF2+ Phosphorus difluoride cation   
1322 FClO chlorosyl fluoride 1A'Cs
1323 F2O Difluorine monoxide 1A1C2v
1324 ClOF Chlorine hypofluorite 1A'Cs
1325 SF2 sulfur difluoride 1A1C2v
1326 SF2- sulfur difluoride anion 2A'Cs
1327 SF2- sulfur difluoride anion 2ΠD∞h
1328 SF2+ sulfur difluoride cation 2B1C2v
1329 Cl2O Dichlorine monoxide 1A1C2v
1330 SCl2 Sulfur dichloride 1A1C2v
1331 SeF2 Selenium difluoride   
1332 BrOCl Bromine hypochlorite 1A'Cs
1333 SeCl2 Selenium Dichloride   
1334 SBr2 Sulfur dibromide   
1335 SeBr2 Selenium dibromide   
1336 BrOBr Bromine oxide 1A1C2v
1337 F3- trifluoride anion 1ΣgD∞h
1338 F3- trifluoride anion 1ΣC∞v
1339 Cl3- trichloride anion 1ΣgD∞h
1340 Br3- tribromide anion   
1341 I3- triiodide   
1342 SFCl Sulfur chloride fluoride   
1343 HCCF Fluoroacetylene 1ΣC∞v
1344 HCCF+ fluoroacetylene cation 2ΠC∞v
1345 HCCCl Chloroacetylene 1ΣC∞v
1346 HCCBr bromoacetylene 1ΣC∞v
1347 HFCO formyl fluoride 1A'Cs
1348 COHCl Formyl chloride 1A'Cs
1349 COHBr Formyl bromide 1A'Cs
1350 BHF2 Difluoroborane 1A1C2v
1351 BHCl2 Borane, dichloro- 1A1C2v
1352 CHCl2 dichloromethyl radical 2B1C2v
1353 CHCl2 dichloromethyl radical 2A'Cs
1354 CHF2 difluoromethyl radical 2ACs
1355 CHF2+ difluoromethyl cation   
1356 CHFCl Chlorofluoromethyl radical   
1357 CHFCl+ Chlorofluoromethyl cation   
1358 CHCl2+ dichloromethyl cation   
1359 CHBr2 dibromomethyl radical   
1360 HOClO Chlorous acid 1AC1
1361 HOClO Chlorous acid 1A'Cs
1362 NHF2 difluoramine   
1363 NHCl2 dichloroamine   
1364 CH2F2 Methane, difluoro- 1A1C2v
1365 CH2FCl fluorochloromethane 1A'Cs
1366 SiH2F2 difluorosilane   
1367 CH2Cl2 Methylene chloride 1A1C2v
1368 CH2BrF Methane, bromofluoro- 1A'Cs
1369 CH2BrCl Methane, bromochloro- 1A'Cs
1370 CH2FI fluoroiodomethane   
1371 CH2Br2 dibromomethane 1A1C2v
1372 CH2ClI chloroiodomethane   
1373 CH2BrI bromoiodomethane   
1374 CH2I2 Diiodomethane   
1375 SiH2Cl2 dichlorosilane 1A1C2v
1376 CH3MgBr Methyl Magnesium Bromide   
1377 CH2CHF Ethene, fluoro- 1A'Cs
1378 CH2CHF+ fluoroethene cation 2A"Cs
1379 C2H3Cl Ethene, chloro- 1A'Cs
1380 C2H3Br vinyl bromide 1A'Cs
1381 C2H3I Vinyl iodide   
1382 CH2FOH fluoromethanol   
1383 CH3OCl methyl hypochlorite 1A'Cs
1384 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1385 CHClCH3 1-chloroethyl radical 2AC1
1386 C2H5F fluoroethane 1A'Cs
1387 CH3CH2Cl Ethyl chloride 1A'Cs
1388 C2H5Br Ethyl bromide 1A'Cs
1389 KrF2 Krypton difluoride 1ΣGD∞h
1390 XeF2 Xenon difluoride   
1391 C4 Carbon tetramer 3ΣgD∞h
1392 C4 Carbon tetramer   
1393 C4+ Carbon tetramer cation 2ΠgD∞h
1394 C4H2 Diacetylene 1ΣgD∞h
1395 C4H2+ diacetlyene cation 2ΠgD∞h
1396 C2H3CCH 1-Buten-3-yne 1A'C1
1397 C4H4 cyclobutadiene 1AgD2h
1398 C4H4 cyclobutadiene 1A1gD4h
1399 C4H4 Tetrahedrane   
1400 H2CCCCH2 Butatriene 1AgD2h
1401 C4H6 1-Methylcyclopropene 1AC1
1402 C4H6 Cyclobutene 1A1C2v
1403 C4H6 Methylenecyclopropane 1A1C2v
1404 CH2CCHCH3 1,2-Butadiene 1A'C1
1405 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1406 CH2CHCHCH2 1,3-Butadiene 1AC2
1407 CH3CCCH3 2-Butyne 1A1'D3h
1408 CHCCH2CH3 1-Butyne 1A'Cs
1409 CH3CHCHCH2 methylallyl radical 2A"Cs
1410 C4H8 methylcyclopropane 1A'Cs
1411 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1412 CH2CHCH2CH3 1-Butene 1AC1
1413 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1414 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1415 Al(CH3)3 trimethyl aluminum 1A'C3h
1416 C(CH3)3 Tert-butyl radical 2A"C3v
1417 CH2CH(CH3)2 Isobutyl radical 2A'C1
1418 CH3CHCH2CH3 2-Butyl radical 1AC1
1419 CH3CH(CH3)CH3 Isobutane 1A1C3v
1420 CH3CH2CH2CH3 Butane 1AgAnti
1421 CH3CH2CH2CH3 Butane 1AGauche
1422 SiH(CH3)3 trimethylsilane 1A1C3v
1423 Li3N trilithium nitride 1A'D3h
1424 Li3N trilithium nitride 1A1C3v
1425 C2N2 Cyanogen 1ΣgD∞h
1426 C2N2+ Cyanogen cation 2ΠgD∞h
1427 P4 Phosphorus tetramer 1A1Td
1428 As4 Arsenic tetramer 1A1Td
1429 HCCCN Cyanoacetylene 1ΣC∞v
1430 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1431 H2CNCN cyanamide, methylene   
1432 HNCCNH Ethenediimine   
1433 C3H3N acrylonitrile 1A'Cs
1434 C3H3N+ acrylonitrile cation 2A"Cs
1435 CH3N3 methyl azide 1A'Cs
1436 NH2CCNH2 Diaminoacetylene 1AC2
1437 NH2CCNH2 Diaminoacetylene 1A1D2d
1438 NH2CH2CN Aminoacetonitrile 1A'Cs
1439 CH3NHN2+ methyl azide, protonated 1AC1
1440 C2H5CN ethyl cyanide 1A'Cs
1441 CH5N3 Guanidine 1AC1
1442 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1443 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1444 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1AC2
1445 H2NCHCHNH2 diaminoethylene   
1446 CH6N3+ guanidinium 1A1'D3h
1447 CH6N3+ guanidinium 1A1D3
1448 C3H7N Cyclopropylamine 1A'C1
1449 CH7N3 triaminomethane   
1450 C4H8 cyclobutane 1A1D2d
1451 C2H8N2 Ethylenediamine 1AgC2h
1452 CH3NHNHCH3 dimethyl hydrazine 1AC2
1453 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1454 N(CH3)3 Trimethylamine 1A1C3v
1455 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1456 N(SiH3)3 trisilylamine   
1457 As(CH3)3 trimethyl arsine 1A1C3v
1458 (CH3)3NH+ protonated trimethyl amine   
1459 C3H7NH3+ n-propylamine, protonated 1A'Cs
1460 K2O2 dipotassium dioxide   
1461 C3O Tricarbon monoxide 1ΣC∞v
1462 B2O2 Diboron dioxide 1ΣgD∞h
1463 ONNO NO dimer 1Agtrans C2H
1464 ONNO NO dimer 1A1cis C2V
1465 S2N2 Disulfur dinitride 1AGD2h
1466 CO3 Carbon trioxide 1A1C2v
1467 CO3-- carbonate 1A1'D3h
1468 CS3-- Carbonotrithioate   
1469 NO3 Nitrogen trioxide 2A1'all bonds equal
1470 NO3 Nitrogen trioxide 2B2one short, two long
1471 NO3 Nitrogen trioxide 2B2one long, two short
1472 NO3- nitrate anion 1A1'D3h
1473 NO3+ nitrogen trioxide cation 1A1C2v
1474 NO3+ nitrogen trioxide cation 1A1'D3h
1475 SO3 Sulfur trioxide 1A1'D3h
1476 SO3- Sulfur trioxide anion 2A1pyramidal
1477 SO3- Sulfur trioxide anion 2A2"planar
1478 SO3-- Sulfate dianion   
1479 SO3+ Sulfur trioxide cation 2A2'D3h
1480 SeO3 selenium trioxide 1A1'D3h
1481 SeO3 selenium trioxide 1A1C2v
1482 S4 Sulfur tetramer   
1483 S4 Sulfur tetramer   
1484 S4 Sulfur tetramer   
1485 TeO3 Tellurium trioxide   
1486 HCO3- bicarbonate anion 1A'Cs
1487 HNO3 Nitric acid 1A'Cs
1488 HSO3 Hydroxysulfonyl radical 2AC1
1489 NH2NO2 nitramide 1A'Cs
1490 C3H2O Propadienal   
1491 C3H2O Propadienal   
1492 C2H2O2 Ethanedial 1AgC2h
1493 C2H2O2+ Ethanedial cation 2AGC2h
1494 H2CO3 Carbonic acid 1A1C2v
1495 H2NO3+ Nitric Acid, Protonated 1A1C2v
1496 H2SO3 Sulfurous acid 1A'Cs
1497 H2SO3 Sulfurous acid 1A'Cs
1498 C2H3NO Nitrosoethylene   
1499 CH3NCO methylisocyante   
1500 HOCH2CN cyanomethanol   
1501 CH3COO- acetate anion 1A'eclipsed
1502 CH3COO- acetate anion  offset. at
1503 CH3NO2 Methane, nitro- 1A'Cs
1504 CH3ONO Methyl nitrite 1A'C1
1505 NH2COOH Carbamic acid 1A'Cs
1506 NH2COOH Carbamic acid 1AC1
1507 H3BO3 Boric acid 1A'C3h
1508 H3AlO3 Aluminum hydroxide   
1509 H3CO3+ carbonic acid, protonated 1A'C3h
1510 C3H4O 2-Propyn-1-ol 1A'Cs
1511 C3H4O allenol 1A'Cs
1512 C3H4O Cyclopropanone 1A1C2v
1513 C3H4O Methylketene 1A'Cs
1514 CH2CHCHO Acrolein 1A'Cs
1515 CH2CHCHO Acrolein   
1516 NH2CONH2 Urea 1AC2
1517 NH2CONH2 Urea 1A'Cs
1518 NH2CONH2 Urea 1A1C2v
1519 NH2CONH2+ Urea cation 2A2C2
1520 NH2CSNH2 Thiourea 1AC2
1521 C2H4O2 1,3-dioxetane 1AgD2h
1522 C2H4O2 1,3-dioxetane  C2v
1523 CH3COOH Acetic acid 1A'Cs
1524 CH3OCHO methyl formate 1A'Cs
1525 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1526 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1527 NH3COOH+ protonated Carbamic acid 1A'Cs
1528 H2OHCOOH Water formic acid dimer 1 1AC1
1529 H2OHCOOH Water formic acid dimer 2 1AC1
1530 HCOOHH2O Formic acid water dimer 1AC1
1531 HOCH2OOH hydroxy methyl peroxide 1AC1
1532 CH2C(OH)NH2 1-amino vinyl alchohol   
1533 CH3C(OH)=NH Ethaninidic acid   
1534 CH3CHNOH Acetaldoxime 1A'CS trans
1535 CH3CHNOH Acetaldoxime 1A'CS cis
1536 CH3CONH2 Acetamide 1A'C1
1537 HCONHCH3 N-methylformamide 1A'CS cis
1538 HCONHCH3 N-methylformamide 1A'CS trans
1539 CH3CSNH2 Ethanethioamide   
1540 CH5N2O+ urea, N-protonated 1A'Cs
1541 H2NCOHNH2+ urea, protonated 1A'Cs
1542 C2H5OO ethylperoxy radical 2A'Cs
1543 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1544 C3H5OH Cyclopropanol 1AC1
1545 C3H6O 2-Propen-1-ol 1AC1
1546 C3H6O 2-Propen-1-ol 1A'Cs
1547 C3H6O Acetone enol 1A'Cs
1548 C3H6O Oxetane 1A1C2v
1549 C3H6O Propylene oxide 1AC1
1550 CH3CH2CHO Propanal 1A'Cs
1551 CH3COCH3 Acetone 1A1C2v
1552 CH3COCH3 Acetone 1AC2
1553 CH3COCH3 Acetone 3A"Cs
1554 CH3COCH3- acetone anion 2A'Cs
1555 C3H6S Thietane 1A'Cs
1556 C3H6S Thiirane, methyl- 1AC1
1557 CH3CSCH3 Thioacetone 1A1C2v
1558 C2H6O2 1,2-Ethanediol 1AgC2h
1559 CH3OOCH3 dimethylperoxide 1AgC2h
1560 CH3OOCH3 dimethylperoxide 1AC2
1561 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1562 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1563 CH3SSCH3 Disulfide, dimethyl 1AC2
1564 HOCH2CH2NH2 monoethanolamine 1A'Cs
1565 HOCH2CH2NH2 monoethanolamine 1AC1 OH out
1566 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1567 C3H7OH 1-Propanol 1A'Cs
1568 C3H7OH 1-Propanol   
1569 CH3CHOHCH3 Isopropyl alcohol 1AC1
1570 CH3OC2H5 Ethane, methoxy- 1A'Cs
1571 C3H7SH 1-Propanethiol 1A'Cs
1572 CH3CHSHCH3 2-Propanethiol 1A'Cs
1573 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1574 H2OCH3OCH3 water dimethylether dimer 1AC1
1575 Li2F2 Lithium fluoride dimer   
1576 Na2Cl2 Disodium dichloride 1AgC2h
1577 C2F2 difluoroacetylene 1ΣgD∞h
1578 C2Cl2 dichloroacetylene 1ΣgC2h
1579 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1580 FNO2 Nitryl fluoride 1A1C2v
1581 FONO Nitrosyl hypofluorite 1A'CS cis
1582 ClNO2 Nitryl chloride 1A1C2v
1583 ClONO chlorine nitrite 1A'CS cis
1584 BrONO Bromine nitrite 1A'CS trans
1585 BrONO Bromine nitrite 1A'CS cis
1586 N2F2 (Z)-Difluorodiazene 1A1C2v
1587 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1588 CF2O Carbonic difluoride 1A1C2v
1589 CF2O+ Carbonic difluoride cation   
1590 COFCl Carbonic chloride fluoride 1A'Cs
1591 CCl2O Phosgene 1A1C2v
1592 Cl2CS Thiophosgene 1A1C2v
1593 COBr2 Carbonic dibromide 1A1C2v
1594 BF3 Borane, trifluoro- 1A'D3h
1595 BF3- Borane, trifluoro- anion 2A1D3h
1596 BF3- Borane, trifluoro- anion 2A1C3v
1597 BF3+ boron trifluoride cation 2A2'D3h
1598 BF3+ boron trifluoride cation 2B2C2v
1599 BF3+ boron trifluoride cation   
1600 AlF3 Aluminum trifluoride 1A1'D3h
1601 BClF2 Chlorodifluoroborane   
1602 AlF2Cl Aluminum chloride difluoride 1A1C2v
1603 ScF3 Scandium trifluoride 1A1'D3h
1604 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1605 BCl3 Borane, trichloro- 1A1'D3h
1606 BCl3+ Boron Trichloride cation   
1607 GaF3 Gallium trifluoride 1A1'D3h
1608 AlCl3 Aluminum trichloride 1A1'D3h
1609 GaCl3 Gallium trichloride 1A1'D3h
1610 BBr3 Boron tribromide 1A1'D3h
1611 ClO3- chlorate anion 1A1C3v
1612 CF3 Trifluoromethyl radical 2A1C3v
1613 CF3- Trifluoromethyl anion 1A1C3v
1614 CF3+ Trifluoromethyl cation 1A1'D3h
1615 CF2Cl difluorochloromethyl radical   
1616 SiF3 Silicon trifluoride radical 2A1C3v
1617 SiF3+ Silicon trifluoride cation 1A1'D3h
1618 CFCl2 dichlorofluoromethyl radical   
1619 CCl3 Trichloromethyl radical 2A1C3
1620 CCl3- Trichloromethyl anion 1A1C3v
1621 CCl3+ Trichloromethyl cation 1A1'D3h
1622 SiCl3 trichlorosilyl radical 2A1C3v
1623 SiCl3+ trichlorosilyl cation 1A1'D3h
1624 CBr3 tribromomethyl radical   
1625 FOOF Perfluoroperoxide 1AC2
1626 ClO2F Chloryl fluoride 1A'Cs
1627 F2SO Thionyl Fluoride 1A'Cs
1628 ClOOCl Dichlorine dioxide 1AC2
1629 FSSF Difluorodisulfane 1AC2
1630 S2F2 Thio-thionyl fluoride 1A'Cs
1631 SOCl2 thionyl chloride 1A'Cs
1632 SSCl2 Thiothionyl chloride   
1633 SeOCl2 selenium oxychloride 1A'Cs
1634 NF3 Nitrogen trifluoride 1A1C3v
1635 NF3- Nitrogen trifluoride anion 2A1C3v
1636 NF3- Nitrogen trifluoride anion 2ACs
1637 NF3+ Nitrogen trifluoride cation 2A1C3v
1638 PF3 Phosphorus trifluoride 1A1C3v
1639 NCl3 nitrogen trichloride 1A1C3v
1640 AsF3 Arsenic trifluoride 1A1C3v
1641 PCl3 Phosphorus trichloride 1A1C3v
1642 SbF3 Antimony Trifluoride   
1643 AsCl3 Arsenous trichloride 1A1C3v
1644 SbCl3 Antimony Trichloride   
1645 NBr3 Nitrogen Tribromide 1A1C3v
1646 PBr3 Phosphorus tribromide 1A1C3v
1647 NI3 Nitrogen triiodide   
1648 PI3 Phosphorus triiodide   
1649 ClSSCl Disulfur dichloride 1AC2
1650 SF3 Sulfur trifluoride 2A'Cs
1651 SF3 Sulfur trifluoride 2B1C2v
1652 ClF3 Chlorine trifluoride 1A1'D3h
1653 ClF3 Chlorine trifluoride 1A1C2v
1654 BrF3 Bromine trifluoride 1A1C2v
1655 IF3 iodone trifluoride   
1656 HClO3 Chloric Acid 1A'Cs
1657 HClO3 Chloric Acid 1AC1
1658 CHF3 Methane, trifluoro- 1A1C3v
1659 CHF2Cl difluorochloromethane 1A'Cs
1660 SiHF3 trifluorosilane   
1661 CHFCl2 fluorodichloromethane 1A'Cs
1662 CDCl3 trichloromethane-d 1A1C3v
1663 CHCl3 Chloroform 1A1C3v
1664 CHBrF2 Methane, bromodifluoro- 1A'Cs
1665 SiHCl3 Trichlorosilane 1A1C3v
1666 CHFClBr fluorochlorobromomethane 1AC1
1667 CHBrCl2 Methane, bromodichloro- 1A'Cs
1668 CHF2I difluoroiodomethane   
1669 CHBr2F dibromofluoromethane   
1670 CHFClI fluorochloroiodomethane   
1671 CHClBr2 Methane, dibromochloro- 1A'Cs
1672 CHBr3 bromoform 1A1C3v
1673 NF3H+ protonated nitrogen trifluoride 1A1C3v
1674 AsF3H+ Arsenic trifluoride, protonated   
1675 C2H2F2 Ethene, 1,2-difluoro-, (E)- 1AgC2h
1676 C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1A1C2v
1677 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1678 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1679 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1680 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1681 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1682 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1683 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1684 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1685 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1686 CH3COF Acetyl fluoride 1A'NULL
1687 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1688 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1689 CH3COCl Acetyl Chloride 1A'Cs
1690 C2H4F2 1,2-difluoroethane 1AgC2H anti
1691 C2H4F2 1,2-difluoroethane 1AC2 gauche
1692 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1693 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1694 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1695 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1696 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1697 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1698 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1699 CH2BrCH2Cl 1-bromo-2-chloroethane   
1700 CH2BrCH2Cl 1-bromo-2-chloroethane   
1701 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1702 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1703 CH2CHCH2F Allyl Fluoride   
1704 CH2CHCH2F Allyl Fluoride   
1705 CH3CHCHF trans-1-Fluoro-1-propene   
1706 C3H5Cl 1-Propene, 3-chloro- 1AC1
1707 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1708 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1709 CH2FCH2OH 2-fluoroethanol   
1710 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1711 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1712 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1713 CH2FCH2CH3 1-Fluoropropane   
1714 CH3CHFCH3 2-Fluoropropane 1A'Cs
1715 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1716 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1717 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1718 CH3CH2CH2Br n-propyl bromide 1A'Cs
1719 CH3CHBrCH3 i-propyl bromide 1A'Cs
1720 B5H9 pentaborane9   
1721 C5H4 pentatetraene   
1722 C5H5 cyclopentadienyl radical 2E1"D5h
1723 C5H5 cyclopentadienyl radical 2B1C2v
1724 C5H5- cylopentadienyl anion 1A1'D5h
1725 C5H6 1,3-Cyclopentadiene 1A1C2v
1726 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1727 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1728 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1729 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1730 C5H6 Cyclopropylacetylene 1A'C1
1731 C5H6 Propellane 1A1D3h
1732 C5H7 1,3-pentadienyl radical 2B1C2v
1733 C5H7 cyclopentenyl radical 2A2C2v
1734 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1735 C5H8 1,2-Pentadiene 1A'C1
1736 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1737 C5H8 1,3-Pentadiene, (E)- 1A'C1
1738 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1739 C5H8 1,4-Pentadiene 1AC2
1740 C5H8 1-pentyne 1A'Cs
1741 C5H8 2,3-Pentadiene 1AC1
1742 C5H8 Bicyclo[1.1.1]pentane   
1743 C5H8 Cyclobutane, methylene- 1A'Cs
1744 C5H8 Cyclopentene 1A'Cs
1745 C5H8 Ethenylcyclopropane 1A'Cs
1746 C5H10 1-Butene, 2-methyl- 1AC1
1747 C5H10 2-Butene, 2-methyl- 1A'Cs
1748 C5H10 2-Pentene, (E)- 1A'Cs
1749 C5H10 2-Pentene, (Z)- 1AC1
1750 C5H10 Cyclopentane 1AC1
1751 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1752 CH2CHCH2CH2CH3 1-pentene 1AC1
1753 CH2CHCH2CH2CH3 1-pentene 1AC1
1754 C5H11 2-Methylbut-2-yl radical 1AC1
1755 C5H12 Butane, 2-methyl- 1AC1
1756 C5H12 Pentane 1A1C2v
1757 C5H12 Propane, 2,2-dimethyl- 1A1Td
1758 Si(CH3)4 tetramethylsilane 1A1Td
1759 N2O3 Dinitrogen trioxide 1A'Cs
1760 C3H2N2 Malononitrile 1A1Cs
1761 CH2N4 1H-Tetrazole 1A'Cs
1762 C3H3N2 imidazolyl radical 2B1C2v
1763 C3H3N2- imidizolyl anion 1A1C2v
1764 C4H4N pyrrolide radical 2A2C2v
1765 C4H4N- pyrrolide anion 1A1C2v
1766 C3H4N2 1H-Imidazole 1A'Cs
1767 C3H4N2 1H-Pyrazole 1A'Cs
1768 C3H4N2 2H-Imidazole 1A1C2v
1769 C3H4N2 4H-Imidazole 1A'Cs
1770 C4H5N (E)-2-Butenenitrile 1A'Cs
1771 C4H5N (Z)-2-Butenenitrile 1A'Cs
1772 C4H5N 2H-pyrrole 1A'Cs
1773 C4H5N 3H-pyrrole 1A'Cs
1774 C4H5N Cyclopropanecarbonitrile 1A'Cs
1775 C4H5N Pyrrole 1A1C2v
1776 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1777 C4H6N+ pyrrole, beta-protonated 1A'Cs
1778 C4H6N+ pyrrole, protonated 1A1C2v
1779 C3H6N2 3-Aminopropionitrile 1A'Cs
1780 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1781 CH3CH2CH2CN Butanenitrile 1A'Cs
1782 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1783 C5H8 Spiropentane 1A1D2d
1784 C4H9N Cyclobutylamine 1A'Cs
1785 C4H9N Pyrrolidine 1A'Cs
1786 C3H10N2 1,2-Diaminopropane 1AC1
1787 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1788 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1789 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1790 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1791 NH(C2H5)2 diethylamine 1A'Cs
1792 NC4H12+ tetramethyl ammonium cation 1A1Td
1793 C3O2 Carbon suboxide 1ΣGD∞h
1794 C3O2 Carbon suboxide 1A1C2v
1795 C3O2+ Carbon suboxide cation 2ΠUD∞h
1796 B2O3 diboron trioxide   
1797 B2O3 diboron trioxide   
1798 MgCO3 Magnesium Carbonate 1A1C2v
1799 BeCO3 Beryllium Carbonate 1A1C2v
1800 CaCO3 Calcium Carbonate 1A1C2v
1801 CaCO3 Calcium Carbonate 1A'Cs
1802 ONONO Nitrosyl nitrite 1A1C2v
1803 PO4--- phosphate 1A1Td
1804 SO4-- sulfate 1A1Td
1805 HOONO2 peroxy nitric acid 1AC1
1806 HSO4- bisulfate anion 1A'Cs
1807 C3H2O2 Propiolic acid 1A'Cs
1808 CHOCOOH oxo acetic acid 1A'Cs
1809 CHOOCHO diformyl ether   
1810 H2SO4 Sulfuric acid 1AC1
1811 H2SeO4 Selenic acid 1AC2
1812 C3H3NO Isoxazole 1A'Cs
1813 C3H3NO Oxazole 1A'Cs
1814 C3H3NS Thiazole   
1815 CH3C(O)OO acetyl peroxy radical 1A'Cs
1816 CH3NO3 Methyl nitrate 1A'Cs
1817 H3PO4 Phosphoric Acid 1AC3
1818 C4H4O Furan 1A1C2
1819 C4H4O+ Furan cation 1A1C2
1820 CH3COCCH 3-butyn-2-one 1A'Cs
1821 C4H4S Thiophene 1A1C2v
1822 C4H4Se selenophene   
1823 C3H4O2 β–Propiolactone 1A'Cs
1824 C3H4O2 2-Propenoic acid 1A'Cs
1825 C3H4O2 Methyl glyoxal 1A'Cs
1826 C3H4O2 propanedial 1AC1
1827 C3H4O2 propenalol 1A'Cs
1828 HOCHCCHOH allenediol 1AC2
1829 C2H4O3 1,2,3-trioxolane 1A'Cs
1830 C2H4O3 trioxolane124 1AC2
1831 HOCH2COOH Hydroxyacetic acid 1ACs
1832 HOCH2COOH Hydroxyacetic acid 1AC1
1833 CH2CHCONH2 Acrylamide 1ACs
1834 CH3OCH2CN Methoxyacetonitrile 1AC1
1835 CH5N3S Hydrazinecarbothioamide 1AC1
1836 H2NCH2COOH Glycine 1A'Cs
1837 CH3SO2NH2 methanesulfonamide 1A'Cs
1838 C4H6O cis-2-butenal 1ACs
1839 C4H6O Cyclobutanone 1A1C2v
1840 C4H6O Furan, 2,3-dihydro- 1AC1
1841 C4H6O Furan, 2,5-dihydro- 1A1Cs
1842 CH2CHOCHCH2 Vinyl ether 1A1C2v
1843 CH2CHOCHCH2 Vinyl ether 1AC1
1844 CHOCHCHCH3 2-Butenal 1A'Cs
1845 C4H6S Thiophene, 2,3-dihydro- 1AC1
1846 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1847 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1848 CH2CHSCHCH2 Divinyl sulfide   
1849 C2H6N2O Urea, methyl- 1AC1
1850 C3H6O2 1,3-Dioxolane 1AC2
1851 C3H6O2 1,3-Dioxolane 1A'Cs
1852 C3H6O2 1,3-Dioxolane 1AC1
1853 CH3CH2COOH Propanoic Acid 1A'Cs
1854 CH3COOCH3 methyl acetate 1A'Cs
1855 HCOOC2H5 Ethyl formate 1A'Cs
1856 C2H6O2S Dimethyl sulfone 1A1C2v
1857 CH3SSSCH3 dimethyl trisulfide 1AC2
1858 C3H7NO dimethylformamide 1A'Cs
1859 C3H7NO dimethylformamide 1AC1
1860 C3H7NO dimethylformamide 1A'CS methyls geared
1861 C3H7NO Propanamide 1A'C1
1862 C2H3OC2H5 Ethene, ethoxy- 1AC1
1863 C4H8O Cyclobutanol 1A'C1
1864 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1865 CH3COCH2CH3 2-Butanone 1A'Cs
1866 CH3COCH2CH3 2-Butanone 1AC1
1867 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1868 CHOCH2CH2CH3 Butanal 1A'Cs
1869 C4H8S Thiophene, tetrahydro- 1AC1
1870 C3H8O2 1,3-Propanediol 1A1C1
1871 C3H8O2 1,3-Propanediol 1AC1
1872 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1873 C3H8O2 Methane, dimethoxy- 1AC2
1874 C3H8O2 Methane, dimethoxy- 1A1C2v
1875 C3H8O2 Propylene glycol 1AC1
1876 C3H8S2 1,3-Propanedithiol 1A1C1
1877 C4H10O 1-Butanol 1A'Cs
1878 C4H10O 1-Butanol 1AC1
1879 C4H10O 1-Propanol, 2-methyl- 1AC1
1880 C4H10O 2-Butanol, (.+/-.)- 1AC1
1881 C4H10O Ethanol, 1,1-dimethyl- 1A'Cs
1882 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1883 C4H10O Ethoxy ethane 1A1C2v
1884 C4H10O Methyl propyl ether 1AC1
1885 C4H10O Propane, 2-methoxy- 1A'Cs
1886 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1887 C2H5SC2H5 Diethyl sulfide 1A1C2v
1888 C4H9SH 1-Butanethiol   
1889 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1890 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1891 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1892 FNO3 Fluorine nitrate 1A'Cs
1893 ClONO2 Chlorine nitrate 1A'Cs
1894 BrONO2 Bromine nitrate 1A'Cs
1895 TiCl4 Titanium tetrachloride 1A1Td
1896 ClO4- perchlorate anion 1A1Td
1897 BF4- tetrafluoroboron anion 1A1Td
1898 ClFO3 Perchloryl fluoride 1A1Cs
1899 SO2F2 Sulfuryl fluoride 1A1C2v
1900 SO2Cl2 Sulfuryl chloride 1A1C2v
1901 F3NO Nitrogen trifluoride oxide 1A1C3v
1902 F3PO Phosphoryl fluoride 1A1C3v
1903 Cl3PO Phosphoryl chloride 1A1C3v
1904 CF4 Carbon tetrafluoride 1A1Td
1905 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1906 SiF4 Silicon tetrafluoride 1A1Td
1907 CF2Cl2 difluorodichloromethane 1A1C2v
1908 TiF4 Titanium tetrafluoride 1A1Td
1909 CFCl3 Trichloromonofluoromethane 1A1C3v
1910 CF3Br Bromotrifluoromethane 1A1C3v
1911 GeF4 Germanium tetrafluoride 1A1Td
1912 CCl4 Carbon tetrachloride 1A1Td
1913 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1914 SiCl4 Silane, tetrachloro- 1A1Td
1915 CBrCl2F bromodichlorofluoromethane   
1916 CF3I trifluoroiodomethane 1A1C3v
1917 CBrCl3 Methane, bromotrichloro- 1A1C3v
1918 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1919 GeCl4 Germanium Tetrachloride 1A1Td
1920 CBr2ClF dibromochlorofluoromethane   
1921 CBr2Cl2 dibromodichloromethane 1A1C2v
1922 CCl3I trichloroiodomethane   
1923 CFBr3 fluorotribromomethane 1A1C3v
1924 CFClBrI fluorochlorobromoiodomethane   
1925 CBr3Cl tribromochloromethane 1A1C3v
1926 CF2I2 difluorodiiodomethane   
1927 CBr4 Carbon tetrabromide 1A1Td
1928 CCl2I2 dichlorodiiodomethane   
1929 SiBr4 Silicon tetrabromide 1A1Td
1930 GeBr4 Germanium tetrabromide   
1931 CI4 tetraiodomethane   
1932 SiI4 silicon tetraiodide   
1933 ClOF3 Chlorine trifluoride oxide 1A'Cs
1934 SF4 Sulfur tetrafluoride 1A1C2v
1935 SeF4 Selenium tetrafluoride   
1936 SCl4 Sulfur tetrachloride   
1937 C2HF3 Trifluoroethylene 1A'Cs
1938 C2HF3+ Trifluoroethylene cation 2A"Cs
1939 CHClCCl2 Trichloroethylene 1A'Cs
1940 CHBrCF2 1-Bromo-2,2-difluoroethylene 1A'Cs
1941 HClO4 perchloric acid 1ACs
1942 HSO3F Fluorosulfonic acid 1AC1
1943 CF3OH trifluoromethanol 1A'Cs
1944 CH2ClCCCl 1,3-dichloropropyne   
1945 CHCl2CCH 3,3-dichloropropyne   
1946 CHCl2CHO dichloroacetaldehyde 1AC1
1947 CHCl2CHO dichloroacetaldehyde   
1948 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1949 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1950 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1951 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1952 CH3CFCl2 1,1-Dichloro-1-fluoroethane 1A'Cs
1953 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1954 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1955 SiCl3CH3 methyltrichlorosilane 1A1C3v
1956 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1957 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1958 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1959 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1960 CH2FCH2CH2F 1,3-difluoropropane   
1961 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1962 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1963 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1964 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1965 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1966 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1967 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1968 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1969 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1970 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1971 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1972 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1973 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1974 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1975 XeF4 Xenon tetrafluoride   
1976 C2H2N2O Furazan   
1977 NH3BF3 Amminetrifluoroboron 1A1C3v
1978 C6H2 hexatriyne 1ΣgD∞h
1979 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1980 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1981 C6H4 Benzyne 1A1C2v
1982 C6H5 phenyl 2A1C2v
1983 C6H5- phenyl anion 1A1C2v
1984 C6H6 Prismane   
1985 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1986 C6H6 2,4-Hexadiyne 1A1'D3h
1987 C6H6 2,4-Hexadiyne 1A1GD3d
1988 C6H6 Benzene 1A1gD6h
1989 C6H6 Benzvalene 1A1C2v
1990 C6H6 Dewar Benzene   
1991 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1992 C6H6 Trimethylenecycopropane 1A'D3h
1993 C6H7+ benzene, protonated 1A1C2v
1994 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1995 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1996 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1997 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1998 C6H8 1,4-Cyclohexadiene 1AgC2v
1999 C6H8 3-Methylenecyclopentene 1AC1
2000 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
2001 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
2002 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
2003 C6H10 1,3-Hexadiene, (E)- 1A'Cs
2004 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
2005 C6H10 1,4-Hexadiene, (E)- 1AC1
2006 C6H10 1,4-Hexadiene, (Z)- 1AC1
2007 C6H10 1,5-Hexadiene 1AgC2
2008 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
2009 C6H10 1-Hexyne 1A'Cs
2010 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
2011 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
2012 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
2013 C6H10 2-Hexyne 1A'C1
2014 C6H10 3-Hexyne 1A1C2v
2015 C6H10 cyclohexene 1AC2
2016 C6H10 Cyclopentene, 1-methyl- 1AC1
2017 C6H10 Cyclopentene, 3-methyl- 1AC1
2018 C6H10 Cyclopentene, 4-methyl- 1AC1
2019 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
2020 C6H12 (1R,2R)-1,2-dimethylcyclobutane 1ACs
2021 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1AgC2h
2022 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
2023 C6H12 (E)-2-Hexene 1A'Cs
2024 C6H12 (E)-2-Hexene 1AC1
2025 C6H12 (E)-3-methylpent-2-ene 1AC1
2026 C6H12 (E)-hex-3-ene 1AGCi
2027 C6H12 (Z)-3-methylpent-2-ene 1AC1
2028 C6H12 (Z)-hex-2-ene 1AC1
2029 C6H12 (Z)-hex-2-ene 1AC1
2030 C6H12 (Z)-hex-3-ene 1AC2
2031 C6H12 3-methylenepentane 1AC1
2032 C6H12 cis-1,2-dimethylcyclobutane 1A'Cs
2033 C6H12 cis-1,2-dimethylcyclobutane 1AC1
2034 C6H12 cis-1,3-dimethylcyclobutane 1A1C2v
2035 C6H12 Cyclohexane 1A1gChair
2036 C6H12 Cyclohexane 1Atwist boat
2037 C6H12 Cyclopentane, methyl- 1AC1
2038 C6H12 Ethylcyclobutane 1AC1
2039 C6H12 hex-1-ene 1A'Cs
2040 C6H14 Butane, 2,2-dimethyl- 1A'C1
2041 C6H14 Butane, 2,3-dimethyl- 1AgC2h
2042 C6H14 Hexane 1AgC2h
2043 C6H14 Pentane, 2-methyl- 1AC1
2044 C6H14 Pentane, 3-methyl- 1A'Cs
2045 C4N2 2-Butynedinitrile 1ΣgD∞h
2046 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
2047 C4H2N2 Fumaronitrile 1AgC2h
2048 C2H2N4 sym-tetrazine 1AgD2h
2049 C3H3N3 1,3,5-Triazine 1A1'D3h
2050 CH3N5 5-Aminotetrazole 1AC1
2051 C4H4N2 1,3-Diazine 1A1C2v
2052 C4H4N2 Pyrazine 1AgD2h
2053 C4H4N2 Pyridazine 1A1C2v
2054 C4H4N2 Succinonitrile 1AgC2h
2055 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
2056 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
2057 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
2058 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
2059 C5H5N Pyridine 1A1C2v
2060 B3N3H6 borazine 1A1'D3h
2061 C6H6 Fulvene 1A1C2v
2062 C5H6N+ Pyridinium 1A1C2v
2063 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
2064 C5H7N (E)-2-Pentenenitrile 1A'Cs
2065 C5H7N (E)-3-Pentenenitrile 1AC1
2066 C5H7N (Z)-2-Pentenenitrile 1AC1
2067 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
2068 C5H7N Cyclobutanecarbonitrile 1A'Cs
2069 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
2070 C5H9N Butanenitrile, 2-methyl- 1AC1
2071 C5H9N Pentanenitrile 1A'Cs
2072 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
2073 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
2074 C5H11N Cyclopentanamine 1A'Cs
2075 C5H11N Piperidine 1A'NH equatorial
2076 C5H11N Piperidine 1A'NH axial
2077 C4H12N2 1,2-Butanediamine 1AC1
2078 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
2079 Na2CO3 Sodium Carbonate 1A1C2v
2080 C2O4-- oxalate anion 1AgD2h
2081 C2O4-- oxalate anion 1A1D2d
2082 MgSO4 Magnesium Sulfate 1A1C2v
2083 N2O4 Dinitrogen tetroxide 1AgD2d
2084 C3H2O3 vinylene carbonate   
2085 C2H2O4 Oxalic Acid 1AgC2h
2086 C2H3NO3 Oxamic acid 1A'H out
2087 C2H3NO3 Oxamic acid 1A'H in
2088 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
2089 C2H4N2O2 Oxalamide 1AgC2h
2090 C2H4N2S2 Ethanedithioamide 1AGC2h
2091 C2H4CO3 Ethylene carbonate 1A1C2v
2092 C2H4CO3 Ethylene carbonate 1AC2
2093 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
2094 C3H4S3 1,3-Dithiolane-2-thione 1AC1
2095 C2H4O4 Formic acid dimer 1AGC2h
2096 C4H5NO 3-Methylisoxazole 1AC1
2097 C4H5NO Isoxazole, 5-methyl- 1AC1
2098 C4H5NS 4-Methylthiazole 1AC1
2099 C5H6O 2H-Pyran   
2100 C5H6O 2-methylfuran 1AC1
2101 C5H6O 2-methylfuran 1A'Cs
2102 C5H6O 3-Methylfuran 1A'Cs
2103 C5H6O Pentadienal   
2104 C5H6S Thiophene, 2-methyl- 1A'Cs
2105 C5H6S Thiophene, 3-methyl- 1A'Cs
2106 C4H6O2 γ–Butyrolactone 1AC1
2107 C4H6O2 2,3-Butanedione 1AgC2h
2108 C4H6O2 2,3-Butanedione 1AC2
2109 C4H6O2 2,3-Butanedione 1AgCi
2110 C4H6O2 2-Propenoic acid, methyl ester 1AC1
2111 C4H6O2 Crotonic Acid 1A'Cs
2112 C4H6OS 2,3-dihydrothiophene-2-ol 1AC1
2113 C4H6OS 2,5-dihydrothiophene-3-ol 1AC1
2114 C4H6OS 4,5-dihydrothiophene-2-ol 1AC1
2115 C4H6OS 4,5-dihydrothiophene-3-ol 1AC1
2116 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
2117 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
2118 C4H6OS Vinyl sulfoxide 1A'Cs
2119 CH6N4S Carbonothioic dihydrazide 1AC2
2120 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
2121 C2H6N2O2 (E)-Azodioxymethane 1AGCi
2122 C2H6N2O2 Dimethylnitroamine 1AC1
2123 C3H6O3 1,3,5-Trioxane 1A1C1
2124 C3H6S3 1,3,5-Trithiane 1A1C3v
2125 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
2126 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
2127 C4H7NO 2-Pyrrolidinone 1AC1
2128 C4H7NO Ethoxyacetonitrile 1A'Cs
2129 C4H7NO Methacrylamide 1AC1
2130 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
2131 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
2132 C3H7ONO Propyl nitrite 1A'Cs
2133 C3H7ONO Propyl nitrite 1AC1
2134 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
2135 CH3CH(NH2)COOH Alanine 1AC1
2136 CH3NHCH2COOH Sarcosine 1AC1
2137 NH2CH2CH2COOH β–alanine 1AC1
2138 NH2COOC2H5 Urethane 1AC1
2139 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
2140 C5H8O Cyclopentanone 1AC2
2141 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
2142 C5H8O Methyl cyclopropyl ketone 1A'Cs
2143 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
2144 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
2145 NH2CONHC2H5 Urea, ethyl- 1AC1
2146 C4H8O2 1,3-Dioxane 1A'Cs
2147 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
2148 C4H8O2 1,4-Dioxane 1AgC2h
2149 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
2150 C4H8O2 Ethyl acetate 1A'Cs
2151 C4H8OS s-Ethyl thioacetate 1AC1
2152 C3H8O3 1,2,3-Propanetriol 1AC1
2153 C3H8O2S (Methylsulfonyl)ethane 1AC1
2154 C4H9NO Butanamide 1AC1
2155 C4H9NO Propanamide, 2-methyl- 1AC1
2156 C5H10O 2-Butanone, 3-methyl- 1AC1
2157 C5H10O 2H-Pyran, tetrahydro- 1A'C1
2158 C5H10O 2-methylbutyraldehyde 1AC1
2159 C5H10O 2-Pentanone 1A'Cs
2160 C5H10O 2-Pentanone 1AC1
2161 C5H10O 3-Pentanone 1A1C2v
2162 C5H10O Cyclopentanol 1AC1
2163 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
2164 C5H10O Pentanal 1A'C1
2165 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
2166 C5H10S 3-Ethylthio-1-propene 1A'C1
2167 C5H10S Cyclopentanethiol 1AC1
2168 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
2169 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
2170 C4H10O2 1,1-Dimethoxyethane 1A'Cs
2171 C4H10O2 1,3-Butanediol 1AC1
2172 C4H10O2 1,4-Butanediol 1AgC2h
2173 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
2174 C4H10OS Diethyl sulfoxide 1AC1
2175 C4H10S2 1,4-Butanedithiol 1AgC2h
2176 C4H11NO Diethylhydroxylamine 1A'Cs
2177 C5H12O 1-Butanol, 2-methyl- 1AC1
2178 C5H12O 1-Butanol, 3-methyl- 1A'Cs
2179 C5H12O 1-Pentanol 1A'Cs
2180 C5H12O 2-Butanol, 3-methyl- 1AC1
2181 C5H12O 2-Pentanol 1AC1
2182 C5H12O 3-Pentanol 1AC1
2183 C5H12O Butane, 1-methoxy- 1A'Cs
2184 C5H12O Propane, 1-ethoxy- 1A'Cs
2185 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
2186 C5H12S 1-Butanethiol, 2-methyl- 1AC1
2187 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
2188 C5H12S 1-Pentanethiol 1A'C1
2189 C5H12S 1-Propanethiol, 2,2-dimethyl- 1A'C1
2190 C5H12S 2-Butanethiol, 3-methyl- 1AC1
2191 C5H12S Butane, 1-(methylthio)- 1A'Cs
2192 C5H12S Ethyl propyl sulfide 1A'Cs
2193 C5H12S Propane, 2-(ethylthio)- 1A'C1
2194 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
2195 C4F2 difluorobutadiyne   
2196 ClCOClCO Oxalyl chloride 1AGC2h
2197 CF3CN Acetonitrile, trifluoro- 1A1C3v
2198 CF3CN+ Acetonitrile, trifluoro- cation 2A'Cs
2199 B2F4 Diboron tetrafluoride 1AGD2h
2200 B2F4 Diboron tetrafluoride 1A1D2d
2201 B2F4 Diboron tetrafluoride 1AD2
2202 B2Cl4 Diboron tetrachloride 1A1D2
2203 B2Cl4 Diboron tetrachloride 1AC1
2204 C2F4 Tetrafluoroethylene 1AgD2h
2205 C2F4+ Tetrafluoroethylene cation 2B3uD2h
2206 C2ClF3 Ethene, chlorotrifluoro-   
2207 CF2CCl2 difluorodichloroethylene 1A1C2v
2208 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
2209 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
2210 C2Cl4 Tetrachloroethylene 1AgD2h
2211 C2Br4 tetrabromoethene   
2212 CF3OF Trifluoromethylhypofluorite 1A'Cs
2213 SiF5- silicon pentafluoride anion   
2214 SOF4 Sulfur tetrafluoride oxide 1A1C2v
2215 PF5 Phosphorus pentafluoride 1A1'D3h
2216 AsF5 Arsenic pentafluoride 1A1'D3h
2217 PCl5 Phosphorus pentachloride 1A1'C4v
2218 SF5 Sulfur pentafluoride 2A1C4v
2219 SF5 Sulfur pentafluoride 2A'Cs
2220 SF5+ pentafluoro sulfur cation 1A1'D3h
2221 BrF5 bromine pentafluoride 1A1C4v
2222 ClF5 chlorinepentafluoride 1A1C4v
2223 ClF5 chlorinepentafluoride 1A1'D3h
2224 IF5 pentafluoroiodine   
2225 CF3CHO trifluoroacetaldehyde 1A'Cs
2226 CCl3CHO trichloroacetaldehyde 1A'Cs
2227 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
2228 CF3CH2F 1,1,1,2-tetrafluoroethane 1A'Cs
2229 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
2230 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
2231 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
2232 CH2ClCCl3 1,1,1,2-tetrachloroethane   
2233 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
2234 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
2235 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
2236 CF3COOH trifluoroacetic acid 1A'Cs
2237 C4H3ClO Furan, 2-chloro 1A'Cs
2238 C4H3ClO Furan,3-chloro 1A'Cs
2239 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
2240 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
2241 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
2242 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
2243 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
2244 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
2245 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
2246 C5H11Cl Pentane, 1-chloro- 1A'Cs
2247 C4H8O2 Butanoic acid 1AC1
2248 C6H5CH2 benzyl radical 2B1Cs
2249 C7H7 cycloheptatrienyl radical 2A2C2v
2250 C7H7 cycloheptatrienyl radical 2A"Cs
2251 C7H7+ cycloheptatrienyl cation 1A1'D7h
2252 C6H5CH3 toluene 1A'Cs
2253 C7H8 Norbornadiene 1A1C2v
2254 C7H12 Norbornane 1A1C2v
2255 C7H14 cycloheptane 1AC2
2256 C7H16 2-methylhexane 1AC1
2257 C7H16 3-methylhexane 1AC1
2258 C7H16 heptane 1A1C2v
2259 CH(CN)3 tricyanomethane   
2260 HN=C=C(CN)2 Dicyanoketenimine   
2261 C6H7N 2-Methylpyridine 1A'Cs
2262 C6H5NH2 aniline 1A'Cs
2263 C6H13N 2-Methylpiperidine 1AC1
2264 C6H13N cyclohexanamine 1AC1
2265 C6H15N triethylamine 1AC3
2266 N2O5 Dinitrogen pentoxide 1A'Cs
2267 N2O5 Dinitrogen pentoxide  C2
2268 C4H2O3 Maleic Anhydride 1A1C2v
2269 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
2270 C5H4O2 furfural 1A'OCCO cis
2271 C5H4O2 furfural 1A'OCCO trans
2272 C6H5O phenoxy radical 2B1C2v
2273 C5H5NO 2(1H)-Pyridinone 1A'Cs
2274 C5H5NO 2(3H)-Pyridinone 1ACs
2275 C5H5NO 2(5H)-Pyridinone 1A'Cs
2276 C5H5NO 2-Pyridinol 1A'Cs
2277 C5H5NO 3(2H)-Pyridinone 1A'Cs
2278 C5H5NO 3(4H)-Pyridinone 1A'C1
2279 C5H5NO 3(6H)-Pyridinone 1A'Cs
2280 C5H5NO 3-Pyridinol 1A'Cs
2281 C5H5NO 4(1H)-Pryidinone 1A'Cs
2282 C5H5NO 4(3H)-Pryidinone 1A'Cs
2283 C5H5NO 4-Pyridinol 1A'Cs
2284 C6H5OH phenol 1A'Cs
2285 C6H6O 2,4-Cyclohexadienone 1ACs
2286 C6H6O 2,5-Cyclohexadienone 1A1C2v
2287 HO2CCHNH2CH2OH Serine 1AC1
2288 C7H10 Norbornene   
2289 C6H10O cyclohexanone 1A'Cs
2290 C6H12O Oxepane   
2291 C3H7OC3H7 di-n-propyl ether 1A1C2v
2292 C3H7OC3H7 di-n-propyl ether 1AC2
2293 F2CCCF2 tetrafluoroallene   
2294 CF3COO- trifluoro acetate anion 1A'Cs
2295 CF3COF trifluoroacetyl fluoride 1A'Cs
2296 CF3COCl trifluoroacetyl chloride 1A'Cs
2297 PF6 Hexafluorophosphate neutral 2B2C2v
2298 PF6- Hexafluorophosphate ion 1A1GOh
2299 SF6 Sulfur Hexafluoride 1A1GOh
2300 SeF6 Selenium hexafluoride 1A1GOh
2301 SF5Cl sulfur chloropentafluoride 1A1C4v
2302 CF3CHF2 pentafluoroethane 1A'Cs
2303 CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1AC1
2304 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1A'Cs
2305 C6H5F Fluorobenzene 1A1C2v
2306 C6H5Cl chlorobenzene 1A1C2v
2307 C6H5Br bromobenzene 1A1C2v
2308 C8H6 Calicene 1A1C2v
2309 C6H5CCH phenylacetylene 1A1C2v
2310 C8H6 benzocyclobutadiene 1A1C2v
2311 C8H6 Pentalene 1AgC2h
2312 C6H5CHCH2 Styrene 1A'Cs
2313 C8H8 cubane 1A1GOh
2314 C8H8 cyclooctatetraene 1A1D2d
2315 C6H5CH2CH3 Ethylbenzene 1A'Cs
2316 CH3C6H4CH3 meta-xylene 1A'Cs
2317 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
2318 C8H14 Bicyclo[2.2.2]octane 1A1D3
2319 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
2320 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3
2321 C8H18 Octane 1AGC2h
2322 C6H5CN phenyl cyanide 1A1C2v
2323 C6H12N2 Triethylenediamine 1A1'D3h
2324 C6H12N2 Triethylenediamine 1A1D3
2325 S4N4 Tetrasulfur tetranitride   
2326 S8 Octasulfur 1A1D4d
2327 C6H4O2 parabenzoquinone 1AgD2h
2328 C4H4N2O2 Uracil 1A'Cs
2329 C6H5CHO benzaldehyde 1A'Cs
2330 C6H5OCH3 Anisole 1A'Cs
2331 C6H12O2 Methyl pivalate 1AC1
2332 C6H12O2 Hexanoic acid 1A1Cs
2333 C4F4 tetrafluorcyclobutadiene 1A1GD4h
2334 C4F4 tetrafluorcyclobutadiene 1AGC2h
2335 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
2336 CF3CF2Cl pentafluorochloroethane 1A'Cs
2337 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
2338 CF3CFCl2 1,1-Dichlorotetrafluoroethane 1A'Cs
2339 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
2340 C2F6 hexafluoroethane 1A1gD3d
2341 C2Cl6 hexachloroethane 1A1gD3d
2342 C6H4F2 orthodifluorobenzene 1A1C2v
2343 C6H4F2 1,4-difluorobenzene 1AgD2h
2344 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
2345 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
2346 C6H4Cl2 1,4-dichlorobenzene   
2347 C6H5NO nitrosobenzene 1A'Cs
2348 C9H8 Indene 1A'Cs
2349 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
2350 C9H12 n-propyl benzene 1A'Cs
2351 C9H20 Nonane 1A1C2v
2352 C(CN)4 tetracyanomethane 1A1Td
2353 C5H4N4 purine 1ACs
2354 C8H7N Indole 1A'Cs
2355 C3H3N3O3 cyanuric acid 1A1'D3h
2356 C6H5NO2 Nitrobenzene 1A1C2v
2357 C6H5COOH benzoic acid 1A'Cs
2358 CH3COC6H5 acetophenone 1AC1
2359 CH3COC6H5 acetophenone 1A'Cs
2360 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
2361 C3F6 hexafluoropropene   
2362 C6H3F3 Benzene trifluoride 123 1A1C2v
2363 C8H18O 1-Octanol   
2364 C10H8 Azulene 1A1C2v
2365 C10H8 Azulene 1A'Cs
2366 C10H8 naphthalene 1AgD2h
2367 C10H10 bullvalene   
2368 C10H16 adamantane 1A1Td
2369 C6N4 Tetracyanoethylene 1AGD2h
2370 C6N4- tetracyanoethylene anion 2B2GD2h
2371 C4F6 perfluorobutadiene 1AgC2h
2372 C4F6 perfluorobutadiene 1AC2
2373 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
2374 C3F8 perfluoropropane 1A1C2v
2375 Fe(C5H5)2 ferrocene 1A1'D5h
2376 B12H12-- Dodecahydrododecaborate(2-)   
2377 C12H8 Acenaphthylene 1A1C2v
2378 C12H8 biphenylene 1AgD2h
2379 C12H10 biphenyl 1AD2
2380 C12H10 Heptalene 1AC2
2381 C6H12O6 Inositol 1A1GD3d
2382 C6F6 hexafluorobenzene 1A1GD6h
2383 S2F10 disulphur decafluoride   
2384 C13H10 Fluorene   
2385 C14H10 Anthracene 1AgD2h
2386 C14H10 Phenanthrene 1A1C2v
2387 C14H14 Bibenzyl 1AC2
2388 C12H10N2 azobenzene 1AGC2h
2389 C6H5COC6H5 benzophenone 1AC2
2390 C16H10 Pyrene 1AgD2h
2391 C19H16 Triphenylmethane 1AC3
2392 C24H12 Coronene 1A1GD6h
2393 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 CaH+ Calcium monohydride cation cah+  
2 ScH3 Scandium trihydride sch3  
3 Cr Chromium atom cr  
4 Mn Manganese atom mn  
5 HI+ Hydrogen iodide cation hi+  
6 H2I+ Iodonium h2i+  
7 Co Cobalt atom cobalt  
8 Ni Nickel atom ni  
9 AlP Aluminum monophosphide alp  
10 SbN Antimony nitride sbn  
11 CH3NH2+ methyl amine cation ch3nh2+  
12 KI Potassium Iodide ki  
13 ZnF+ Zinc monofluoride cation znf+  
14 SbF Antimony monofluoride sbf  
15 SbCl Antimony monochloride sbcl  
16 IO Iodine monoxide io  
17 C3H3 cyclopropenyl radical cpr  
18 HCNN diazomethyl radical hcnn  
19 NH2BHNH2 diaminoborane nh2bhnh2  
20 NH2CH2NH3+ diaminoethane, protonated pdam  
21 CS2H+ Carbon disulfide, protonated cs2h+  
22 HNNO nitrosoazane hnno  
23 NH3CHO+ Formamide, N-Protonated nh3cho+  
24 HFCO+ formyl fluoride cation hfco+  
25 CH3SiFH2 fluoromethylsilane ch3sifh2  
26 C2H5I Ethyl iodide c2h5i  
27 B4H10 Tetraborane(10) b4h10  
28 B(CH3)3 trimethylborane bme3  
29 C3H7N Azetidine azet  
30 P(CH3)3 trimethylphosphine tmp  
31 Li2O2 dilithium dioxide li2o2  
32 Na2O2 disodium dioxide na2o2  
33 C2H2CO cyclopropenone c2h2co  
34 HCCCHO 2-propynal hcccho  
35 H2CS3 thiocarbonic acid h2cs3  
36 CH3COCH2 Acetonyl radical ch3coch2  
37 CH3COHCH3+ acetone, protonated acetoneh+  
38 Na2F2 Sodium Fluoride Dimer na2f2  
39 AlBr3 Aluminum Bromide albr3  
40 ClO3 Chlorine trioxide clo3  
41 BrO3- Bromate anion bro3-  
42 AsBr3 Arsenic tribromide asbr3  
43 CHCl2I dichloroiodomethane chcl2i  
44 CHI3 Iodoform chi3  
45 C2H2Br2 1,1-dibromoethene c2h2br2  
46 CH2FCHO Fluoroacetaldehyde ch2fcho  
47 CH2CFCH3 2-fluoropropene 2fpro  
48 C3H9O+ trimethyl oxonium cation c3h9o+  
49 CH3CCCH2CH3 2-Pentyne 2pentyne  
50 C2H3N3 1H-1,2,4-Triazole c288880  
51 CH2CHCH2CN Allylcyanide ch2chch2cn  
52 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
53 C4H8O Furan, tetrahydro- thf  
54 C4H10O+ 1-Butanol cation butanol1+  
55 CCl4+ Carbon tetrachloride cation ccl4+  
56 CBr3I tribromoiododmethane cbr3i  
57 CHClCCHCl 1,3-dichloroallene chclcchcl  
58 PF3CH2 phosphorane, trifluoromethylene- pf3ch2  
59 NH3BCl3 Amminetrichloroboron nh3bcl3  
60 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
61 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
62 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
63 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
64 C4H9F 1-fluorobutane butaf1  
65 CH3CHFCH2CH3 2-fluorobutane butaf2  
66 CF3PH2 phosphine, (trifluoromethyl)- cf3ph2  
67 C6H6 3,4-Dimethylenecyclobutene cb34m  
68 C6H6+ Benzene cation c6h6+  
69 C6H8 1,3-Cyclohexadiene cyhexadiene13  
70 C6H12 2,3-dimethylbut-1-ene c563780  
71 C6H12 2,3-dimethyl-but-2-ene tmeet  
72 C5H5N E-2,4-pentadienenitrile bdcn  
73 Li2CO3 Lithium Carbonate li2co3  
74 C4H4O2 2(5H)-Furanone furanone  
75 C2H5NO3 Nitric acid, ethyl ester c625581  
76 C5H12S 2-Butanethiol, 2-methyl- c1679090  
77 C2FCl3 fluorotrichloroethene c2fcl3  
78 SbCl5 Antimony pentachloride sbcl5  
79 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
80 C7H8 cycloheptatriene cht  
81 C7H8 Quadricyclane qucy  
82 C6H5SH Benzenethiol phsh  
83 C5H8O2 Acetylacetone acac  
84 C4H8O2S Sulfolane sulfolane  
85 CH(C2H3)3 trivinyl methane tvm  
86 C6H12O hexanal c6h12o  
87 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
88 CCl3CHCl2 pentachloroethane ccl3chcl2  
89 CH3C6H4CH3 paraxylene pxylene  
90 C8H16 cyclooctane cyclooct  
91 C4O4-- squarate dianion c4o4--  
92 C5H9NO2 Proline proline  
93 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
94 IF7 Iodine heptafluoride if7  
95 C6H4F2 metadifluorobenzene mdfb  
96 C10H22 Decane decane  
97 Fe(CO)5 Iron pentacarbonyl ipc  
98 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
99 C18H12 Tetracene tetracene