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Computational Chemistry Comparison and Benchmark DataBase
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 PBEPBE /aug-cc-pVDZ

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 He Helium atom 1SKh
11 He Helium atom   
12 He+ Helium atom cation 2SKh
13 HeH+ Helium hydride cation 1ΣC∞v
14 He2+ helium diatomic cation 2ΣuD∞h
15 Li Lithium atom 2SKh
16 Li- Lithium atom anion 1SKh
17 Li+ Lithium atom cation 1SKh
18 Na Sodium atom 2SKh
19 Na- Sodium atom anion 1SKh
20 Na+ Sodium atom cation 1SKh
21 LiH Lithium Hydride 1ΣC∞v
22 LiH+ lithium hydride cation 2ΣC∞v
23 NaH sodium hydride 1ΣC∞v
24 NaH+ sodium hydride cation 2ΣC∞v
25 Be Beryllium atom 1SKh
26 Be+ Beryllium atom cation 2SKh
27 Mg Magnesium atom 1SKh
28 Mg- Magnesium atom anion 2PKh
29 Mg+ Magnesium atom cation 2SKh
30 BeH beryllium monohydride 2ΣC∞v
31 MgH magnesium monohydride 2ΣC∞v
32 TiH Titanium monohydride 4ΦC∞v
33 ZnH+ Zinc, protonated   
34 BeH2 beryllium dihydride 1ΣgD∞h
35 BeH2+ Beryllium dihydride cation 2ΣC∞v
36 BeH2+ Beryllium dihydride cation 2ΣuD∞h
37 BeH2+ Beryllium dihydride cation   
38 MgH2 magnesium dihydride 1ΣgD∞h
39 B Boron atom 2PKh
40 B Boron atom 4PKh
41 B+ Boron atom cation 1SKh
42 Al Aluminum atom 2PKh
43 Al- Aluminum atom anion 3PKh
44 Al+ Aluminum atom cation 1SKh
45 Sc Scandium atom 2DKh
46 Sc+ Scandium cation 3DKh
47 Ga Gallium atom 2P 
48 Ga- Gallium atom anion 3POh
49 Ga+ Gallium atom cation 1S 
50 BH Boron monohydride 1ΣC∞v
51 BH Boron monohydride 3ΠC∞v
52 BH- boron monohydride anion 4ΣC∞v
53 AlH aluminum monohydride 1ΣC∞v
54 ScH Scandium monohydride 1ΣC∞v
55 ScH+ Scandium monohydride cation 2ΣC∞v
56 GaH Gallium monohydride 1ΣC∞v
57 GaH+ Gallium monohydride cation 2ΣC∞v
58 BH2 boron dihydride 2A1C2v
59 BH2- boron dihydride anion 3B1C2v
60 BH2- boron dihydride anion 1A1C2v
61 BH2+ Boron dihydride cation 1ΣgD∞h
62 AlH2 aluminum dihydride 2A1C2v
63 BH3 boron trihydride 1A1'D3h
64 BH3+ boron trihydride cation 2B2C2v
65 BH3+ boron trihydride cation  C2v
66 AlH3 aluminum trihydride 1A1'D3h
67 AlH3- aluminum trihydride anion  C3v
68 AlH3+ aluminum trihydride cation 2A1C2v
69 ScH3 Scandium trihydride 1A1'D3h
70 ScH3 Scandium trihydride 1A1C3v
71 GaH3 Gallium trihydride 1A1'D3h
72 BH4 borohydride 2B2C2v
73 BH4- borohydride anion 1A1Td
74 C Carbon atom 3P0Kh
75 C Carbon atom 3P1Kh
76 C- Carbon atom anion 2DKh
77 C+ Carbon atom cation 2PKh
78 Si Silicon atom 3PKh
79 Si Silicon atom 1SKh
80 Si- Silicon atom anion 4SKh
81 Si+ Silicon atom cation 2PKh
82 Ge Germanium atom 3PKh
83 Ge- Germanium anion 4SKh
84 Ge+ Germanium cation 2PKh
85 CH Methylidyne 2Π1/2C∞v
86 SiH Silylidyne 2ΠC∞v
87 SiH- silicon monohydride anion 3ΣC∞v
88 SiH+ silicon monohydride cation 1ΣC∞v
89 GeH germylidene 2ΠC∞v
90 GeH+ Germaniun monohyrdide cation 1ΣC∞v
91 CH2 Methylene 3B1C2v
92 CH2 Methylene 3ΣGD∞h
93 CH2 Methylene 1A1C2v
94 CH2- methylene anion 2B1C2v
95 CH2+ methylene cation 2A1C2v
96 CH2+ methylene cation 2ΠD∞h
97 SiH2 silicon dihydride 1A1C2v
98 SiH2 silicon dihydride 3B1C2v
99 GeH2 germylene 1A1C2v
100 GeH2- germylene anion 2B1C2v
101 CH3 Methyl radical 2A1D3h
102 CH3- methyl anion 1A1C3v
103 CH3+ methyl cation 1A1'D3h
104 SiH3 Silyl radical 2A1C3v
105 SiH3+ Silyl cation 1A1'D3h
106 GeH3 Germyl radical 2A1C3v
107 GeH3+ germyl cation 1A1'D3h
108 CD4 methane-d4 1A1Td
109 CH2D2 methane-d2 1A1C2v
110 CH3D methane-d 1A1C3v
111 CH4 Methane 1A1Td
112 CH4- Methane anion 2A1Td
113 CH4- Methane anion 2A1C3v
114 CHD3 methane-d3 1A1C3v
115 SiH2D2 silane-d2   
116 SiH4 Silane 1A1Td
117 GeH4 Germane 1A1Td
118 SiH5+ Silane, protonated   
119 N Nitrogen atom 4SKh
120 N- Nitrogen atom anion 3SKh
121 N+ Nitrogen atom cation 3PKh
122 P Phosphorus atom 4SKh
123 P- Phosphorus atom anion 3PKh
124 P+ Phosphorus atom cation 3PKh
125 V Vanadium atom 4FKh
126 V+ Vanadium atom cation 5DKh
127 As Arsenic atomic 4SKh
128 As- Arsenic anion 3PKh
129 As+ Arsenic cation 3PKh
130 NH Imidogen 3Σ-C∞v
131 NH Imidogen 1Σ+C∞v
132 PH phosphorus monohydride 3Σ-C∞v
133 PH phosphorus monohydride 1ΔC∞v
134 AsH Arsenic monohydride 3ΣC∞v
135 AsH Arsenic monohydride 1ΣC∞v
136 AsH+ Arsenic monohydride cation 2ΠC∞v
137 ND2 Amidogen-d2 2B1C2v
138 NH2 Amino radical 2B1C2v
139 NH2+ Amino cation 3B1C2v
140 NH2+ Amino cation 1A1C2v
141 PH2 Phosphino radical 2B1C2v
142 AsH2 Arsenic dihydride 2A1C2v
143 AsH2+ Arsenic dihydride cation 1A1C2v
144 ND3 Ammonia-d3 1A1C3v
145 NH3 Ammonia 1A1C3v
146 NH3- Ammonia anion 2A1C3v
147 NH3+ ammonia cation 2A2"D3h
148 PH3 Phosphine 1A1C3v
149 PH3+ Phosphine cation 2A1C3v
150 AsH3 Arsine 1A1C3v
151 AsH3+ Arsine cation 2A1C3v
152 AsH4+ Arsonium   
153 NH4 Ammonium radical   
154 NH4+ ammonium cation 1A1Td
155 PH4 Phosphoranyl radical   
156 PH4+ phosphonium cation   
157 O Oxygen atom 3SKh
158 O- Oxygen atom anion 2PKh
159 O+ Oxygen atom cation 4SKh
160 S Sulfur atom 3PKh
161 S Sulfur atom   
162 S- Sulfur atom anion 2PKh
163 S+ Sulfur atom cation 4SKh
164 Se Selenium atom 3PKh
165 Se- Selenium atom anion 2PKh
166 Se+ Selenium atom cation 4SKh
167 DO Hydroxyl-d 2ΠC∞v
168 OH Hydroxyl radical 2ΠC∞v
169 OH- hydroxide anion 1ΣC∞v
170 OH+ hydoxyl cation 3ΣC∞v
171 OH+ hydoxyl cation 1ΣC∞v
172 DS Mercapto-d 2ΠC∞v
173 HS Mercapto radical 2ΠC∞v
174 HS- mercapto anion 1ΣC∞v
175 HS+ sulfur monohydride cation 3ΣC∞v
176 CrH Chromium hydride 6ΣC∞v
177 CrH+ Chromium hydride cation 5ΣC∞v
178 HSe Selenium monohydride 2ΠC∞v
179 HSe- selenium monohydride anion 1ΣC∞v
180 HSe+ selenium monohydride cation 3ΣC∞v
181 HSe+ selenium monohydride cation 1ΣC∞v
182 D2O Deuterium oxide 1A1C2v
183 H2O Water 1A1C2v
184 H2O- water anion 2A1C2v
185 H2O- water anion 2A'Cs
186 H2O+ water cation 2B1C2v
187 HDO Water-d1 1A1C2v
188 D2S Hydrogen sulfide-d2 1A1C2v
189 H2S Hydrogen sulfide 1A1C2v
190 H2S- Hydrogen sulfide anion 2A'Cs
191 H2S+ Hydrogen sulfide cation 2B1C2v
192 H2Se Hydrogen selenide 1A1C2v
193 H2Se+ Hydrogen selenide cation 2B1C2v
194 H3O+ hydronium cation 1A1C3v
195 H3S+ Sulfonium cation 1A1C3v
196 H3Se+ Hydrogen Selenide, protonated 1A1C3v
197 F Fluorine atom 2PKh
198 F- Fluorine atom anion 1SKh
199 F+ Fluorine atom cation 3SKh
200 F+ Fluorine atom cation 1DKh
201 Cl Chlorine atom 2PKh
202 Cl- Chlorine atom anion 1SKh
203 Cl+ Chlorine atom cation 3PKh
204 Cl+ Chlorine atom cation 1DKh
205 Br Bromine atom 2PKh
206 Br- Bromine atom anion 1SKh
207 Br+ Bromine atom cation 3PKh
208 DF Hydrofluoric acid-d 1ΣC∞v
209 HF Hydrogen fluoride 1ΣC∞v
210 HF- hydrogen fluoride anion 2ΣC∞v
211 HF+ hydrogen fluoride cation 2ΠC∞v
212 DCl Hydrochloric acid-d 1ΣC∞v
213 HCl Hydrogen chloride 1ΣC∞v
214 HCl- hydrogen chloride anion 2ΣC∞v
215 HCl+ hydrogen chloride cation 2ΠC∞v
216 HBr hydrogen bromide 1ΣC∞v
217 HBr- hydrogen bromide anion 2ΣC∞v
218 HBr+ hydrogen bromide cation 2ΠC∞v
219 H2Cl+ dihydrogen monochloride cation 1A1C2v
220 H2Br+ protonated hydrogen bromide 2A1C2v
221 Ne Neon atom 1SKh
222 Ne Neon atom   
223 Ne- Neon atom anion 2SKh
224 Ne+ Neon atom cation 2PKh
225 Ar Argon atom 1SKh
226 Ar- Argon atom anion 2SKh
227 Ar+ Argon atom cation 2PKh
228 Kr Krypton atom 1SKh
229 Kr+ Krypton cation 2PKh
230 HeLi+ Helium Lithium cation   
231 NeH neon hydrogen 2ΣC∞v
232 ArH+ Argon hydride cation 1ΣC∞v
233 KrH+ Protonated Krypton 1ΣC∞v
234 H2Ar H2 Ar dimer 1ΣC∞v
235 Li2 Lithium diatomic 1ΣgD∞v
236 NaLi lithium sodium 1ΣC∞v
237 Na2 Sodium diatomic 1ΣgD∞h
238 Na2- sodium diatomic anion 2ΣuD∞h
239 Na2+ sodium diatomic cation 2ΣgD∞h
240 LiBe Lithium Beryllium 2ΣC∞v
241 LiMg Lithium magnesium 2ΣC∞v
242 NaBe Sodium Beryllium 2ΣC∞v
243 NaMg Sodium Magnesium 2ΣC∞v
244 Be2 Beryllium diatomic 1ΣgD∞h
245 Be2 Beryllium diatomic 3ΠgD∞h
246 BeMg Beryllium Magnesium 1ΣC∞v
247 Mg2 Magnesium diatomic 1ΣgD∞h
248 LiB Lithium boride 3ΠC∞v
249 LiAl Lithium Aluminum   
250 NaAl Sodium aluminum 1ΣC∞v
251 BeB Beryllium monoboride 2ΠC∞v
252 B2 Boron diatomic 3ΣgD∞h
253 B2 Boron diatomic 1ΣgD∞h
254 B2 Boron diatomic 5ΣuD∞h
255 B2+ Boron diatomic cation 2ΠD∞h
256 BAl Boron Aluminum 3ΣC∞v
257 Al2 Aluminum diatomic 3ΣgD∞h
258 Al2 Aluminum diatomic 1ΣgD∞h
259 BGa Boron Gallium 3ΣC∞v
260 AlGa Aluminum Gallium 3ΣC∞v
261 AlGa Aluminum Gallium 1ΣC∞v
262 Ga2 Gallium diatomic 3Piu 
263 HBBH Diborane(2) 3ΣGD∞h
264 LiBH4 Lithium borohydride 1A1C3v
265 B2H4 Diborane(4) D2d 1A1D2d
266 HBHHBH Diborane(4) C2V 1A1C2v
267 B2H6 Diborane 1AgD2h
268 B2H6+ Diborane cation   
269 Al2H6 dialane 1AGD2h
270 Ga2H6 digallane 1AGD2h
271 LiC Lithium Carbide 4ΣC∞v
272 BeC Beryllium Carbide 3Σ-C∞v
273 BeC Beryllium Carbide   
274 BC boron monocarbide 4Σ-C∞v
275 BC- boron monocarbide anion 1Σg+C∞v
276 BC+ boron monocarbide cation 1ΣC∞v
277 AlC Aluminum carbide 4ΣC∞v
278 BSi Boron silicide 4ΣC∞v
279 BSi Boron silicide 2ΣC∞v
280 C2 Carbon diatomic 1Σg+D∞h
281 C2 Carbon diatomic 3Σg- 
282 C2+ carbon diatomic cation 4ΣgD∞h
283 SiC silicon monocarbide 3ΣC∞v
284 SiC silicon monocarbide 1ΣC∞v
285 Si2 Silicon diatomic 3ΣgD∞h
286 Si2 Silicon diatomic 1ΣgD∞h
287 GeC Germanium monocarbide 1ΣC∞v
288 GeC Germanium monocarbide   
289 SiGe Silicon Germanium   
290 Ge2 Germanium diatomic 3ΣgD∞h
291 Ge2 Germanium diatomic 1ΣGD∞h
292 C2H Ethynyl radical 2ΣC∞v
293 C2H Ethynyl radical   
294 C2H- Ethynyl anion 1ΣC∞v
295 C2H2 Acetylene 1ΣgD∞h
296 C2H2+ acetylene cation 2ΠuD∞h
297 C2H2+ acetylene cation   
298 CCH2 vinylidene 3B2C2v
299 H2CC- vinylidene anion   
300 HCCH- acetylene anion   
301 HCCH- acetylene anion   
302 Si2H2 disilyne   
303 Si2H2 disilyne   
304 Si2H2 disilyne   
305 Si2H2 disilyne   
306 CH3Li methyl lithium 1A1C3v
307 CH2BH methyleneborane 1A1C2v
308 C2H3 vinyl 2A'Cs
309 C2H3- vinyl anion 1A'Cs
310 C2H3+ vinyl cation 1A1C2V bridging H
311 C2H3+ vinyl cation 1A1C2V HCCH2
312 C2H4 Ethylene 1AgD2h
313 C2H4- Ethylene anion 2AgC2h
314 C2H4+ Ethylene cation 2B3D2
315 Si2H4 Disilene   
316 Si2H4 Disilene   
317 Si2H4 Disilene   
318 CH3BH2 methylborane 1A'Cs
319 C2H5 Ethyl radical 2A'Cs
320 C2H5- Ethyl anion 1A'Cs
321 C2H6 Ethane 1A1gD3d
322 C2H6 Ethane 1A1'D3h
323 C2H6+ ethane cation 2BgC2h
324 C2H6+ ethane cation 2AgCi
325 CH3SiH3 methyl silane 1A1C3
326 Si2H6 disilane 1EuD3d
327 GeH3CH3 methyl germane 1A1C3v
328 C2H7+ Ethane, protonated 1AC2
329 LiN Lithium Nitride 3ΣC∞v
330 LiN Lithium Nitride 1ΣC∞v
331 LiN+ Lithium Nitride cation 4ΣC∞v
332 LiP Lithium monophosphide   
333 LiP Lithium monophosphide   
334 BeN Beryllium mononitride 4ΣC∞v
335 BeN Beryllium mononitride 2ΠC∞v
336 BeN+ Beryllium mononitride cation 3ΣC∞v
337 BeN+ Beryllium mononitride cation 1ΣC∞v
338 MgN Magnesium Nitride   
339 MgN Magnesium Nitride   
340 BP Boron monophosphide 3ΠC∞v
341 BP Boron monophosphide 1ΣC∞v
342 AlP Aluminum monophosphide 3ΣC∞v
343 AlP Aluminum monophosphide 3ΠC∞v
344 AlP Aluminum monophosphide 1ΣC∞v
345 GaN Gallium mononitride 3ΠC∞v
346 GaN Gallium mononitride 1ΣC∞v
347 GaP Gallium monophosphide 3ΣC∞v
348 GaP Gallium monophosphide 1ΣC∞v
349 GaAs Gallium arsenide 3Π 
350 GaAs Gallium arsenide 1Σ 
351 BN boron nitride 3ΠC∞v
352 BN boron nitride 1ΣC∞v
353 AlN Aluminum nitride 1ΣC∞v
354 CN Cyano radical 2ΣC∞v
355 CN- cyanide anion 1ΣC∞v
356 CP Carbon monophosphide 2ΣC∞v
357 CP+ carbon monophosphide cation 1ΣC∞v
358 SiN Silicon nitride 2ΣC∞v
359 SiP Silicon monophosphide 2ΠC∞v
360 SiP+ Silicon monophosphide cation 1ΣC∞v
361 N2 Nitrogen diatomic 1ΣgD∞h
362 N2 Nitrogen diatomic   
363 N2- nitrogen diatomic anion 2ΠgD∞h
364 N2+ diatomic nitrogen cation 2ΣgD∞h
365 PN Phosphorus mononitride 1ΣC∞v
366 P2 Phosphorus diatomic 1ΣgD∞h
367 AsN Arsenic mononitride 1ΣC∞v
368 AsP Arsenic monophosphide 1ΣC∞v
369 As2 Arsenic diatomic 1ΣgD∞h
370 HNC hydrogen isocyanide 1ΣC∞v
371 HCN Hydrogen cyanide 1ΣC∞v
372 HCN+ hydrogen cyanide cation 2ΠC∞v
373 HNC+ hydrogen isocyanide cation   
374 HCP Phosphaethyne 1ΣC∞v
375 HCP+ Phosphaethyne cation   
376 NNH+ Dinitrogen monohydride cation 1ΣC∞v
377 HPO Hydrogen phosphorus oxide 1A'Cs
378 LiNH2 lithium amide   
379 HBNH Boranimine 1ΣC∞v
380 CNH2 Aminomethylidyne radical 2B2C2v
381 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
382 H2CN Dihydrogen cyanide radical 2B2C2v
383 HCNH methyleneazane 2A'CS cis
384 HCNH methyleneazane 2A'CS trans
385 HCNH+ N-protonated HCN 1ΣC∞v
386 H2NN Isodiazene   
387 N2H2 (E)-diazene 1AgC2h
388 N2H2 (Z)-Diazene 1A1C2v
389 N2H2+ trans-diazene cation 2AGC2h
390 CH2NH Methanimine 1A'Cs
391 CH2NH+ Methanimine cation   
392 CHNH2 aminomethylene   
393 CHNH2+ Aminocarbene cation   
394 CH2PH Phosphaethene 1A'Cs
395 BH2NH2 Boranamine   
396 CH2NH2+ methyleneamine cation 1A1C2v
397 N2H4 Hydrazine 1AC2
398 N2H4+ hydrazine cation 2AGC2h
399 P2H4 Diphosphine 1AC2
400 CH3NH2 methyl amine 1A'Cs
401 CH3NH2+ methyl amine cation 2A'Cs
402 CH3PH2 Methyl phosphine 1A'Cs
403 SiH3NH2 Silane, amino   
404 N2H5+ protonated hydrazine 1A'Cs
405 BH3PH3 borane phosphine   
406 BH3NH3 borane ammonia 1A1C3v
407 CH3NH3 methyl ammonium radical 2A1C3v
408 CH3PH3+ methyl phosphine, protonated 1A1C3v
409 NH3NH3 Ammonia Dimer 1AgC2h
410 NH3NH3 Ammonia Dimer 1A'Cs
411 N2H7+ ammonia ammonium dimer   
412 LiO lithium oxide 2ΣC∞v
413 LiO+ lithium oxide cation 1ΣC∞v
414 LiS Lithium monosulfide 2ΠC∞v
415 LiS+ Lithium sulfide cation 3ΣC∞v
416 NaO sodium monoxide 2ΣC∞v
417 NaS Sodium sulfide 2ΠC∞v
418 LiSe Lithium monoselenide   
419 BeO beryllium oxide 1ΣC∞v
420 BeO+ Beryllium monoxide cation 2ΠC∞v
421 BeS beryllium sulfide 1ΣC∞v
422 MgO magnesium oxide 1Σ+C∞v
423 MgS magnesium sulfide 1ΣC∞v
424 ZnS Zinc sulfide 1Σ+C∞v
425 BO boron monoxide 2ΣC∞v
426 AlO Aluminum monoxide 2ΣC∞v
427 BS boron sulfide 2ΣC∞v
428 AlS Aluminum sulfide 2ΣC∞v
429 ScO Scandium monoxide 2ΣC∞v
430 GaO Gallium monoxide 2ΣC∞v
431 GaS Gallium monosulfide   
432 CO Carbon monoxide 1ΣC∞v
433 CO Carbon monoxide 3ΠC∞v
434 CO- carbon monoxide anion 2ΠC∞v
435 CO+ carbon monoxide cation 2ΣC∞v
436 CS carbon monosulfide 1ΣC∞v
437 SiO Silicon monoxide 1ΣC∞v
438 SiS silicon monosulfide 1ΣC∞v
439 TiO Titanium monoxide 3ΔC∞v
440 CSe Carbon monoselenide 1ΣC∞v
441 GeO Germanium monoxide 1ΣC∞v
442 GeO+ Germanium monoxide cation 2ΣC∞v
443 GeS Germanium monosulfide 1ΣC∞v
444 SiSe Silicon Monoselenide   
445 SiSe+ Silicon Monoselenide cation   
446 GeSe Germanium monoselenide   
447 NO Nitric oxide 2ΠC∞v
448 NO- nitric oxide anion 3ΣC∞v
449 NO- nitric oxide anion 1ΔC∞v
450 NO+ nitric oxide cation 1ΣC∞v
451 NS Mononitrogen monosulfide 2ΠC∞v
452 NS- nitrogen sulfide anion 3ΣC∞v
453 PO Phosphorus monoxide 2ΠC∞v
454 PS phosphorus sulfide 2ΣC∞v
455 PS- phosphorus monosulfide anion 1ΣC∞v
456 VO Vanadium monoxide 4Σ- 
457 AsO Arsenic monoxide 2ΠC∞v
458 NSe Nitrogen monoselenide 2ΠC∞v
459 AsS Arsenic monosulfide 2ΠC∞v
460 PSe Phosphorus monoselenide 2ΠC∞v
461 AsSe Arsenic monoselenide 2ΠC∞v
462 O2 Oxygen diatomic 3ΣgD∞h
463 O2 Oxygen diatomic 1ΔgD∞h
464 O2- oxygen diatomic anion 2ΠD∞h
465 O2-- dioxygen dianion   
466 O2+ diatomic oxygen cation 2ΠgD∞h
467 SO Sulfur monoxide 3ΣC∞v
468 SO Sulfur monoxide 1ΣC∞v
469 SO+ sulfur monoxide cation 2ΠC∞v
470 S2 Sulfur diatomic 3ΣgD∞h
471 S2 Sulfur diatomic 1ΣD∞h
472 SeO Selenium monoxide 3ΣC∞v
473 SeO Selenium monoxide 1?C∞v
474 SeS Selenium monosulfide 3ΣC∞v
475 Se2 Selenium diatomic 3ΣgD∞h
476 Se2 Selenium diatomic 1Σg+D∞h
477 LiOH lithium hydroxide 1ΣC∞v
478 NaOH sodium hydroxide 1ΣC∞v
479 BeOH beryllium monohydroxide 2A'Cs
480 BeOH beryllium monohydroxide 2ΣC∞v
481 MgOH magnesium hydroxide 2A'Cs
482 HBO Boron hydride oxide 1ΣC∞v
483 HBS hydrogen boron sulfide 1ΣC∞v
484 COH Hydroxymethylidyne   
485 COH+ Carbon Monoxide, protonated 1ΣC∞v
486 HCO Formyl radical 2A'Cs
487 HCO- formyl anion 1A'Cs
488 HCO+ Formyl cation 1ΣC∞v
489 HNO Nitrosyl hydride 1A'Cs
490 HNO+ Nitrosyl hydride cation 2A'Cs
491 NOH Hydroxyimidogen 3A"Cs
492 NOH+ O-protonated nitric oxide 2A'Cs
493 HNS Sulfur imide 1A'Cs
494 HNS- Sulfur imide anion 2ACs
495 HO2 Hydroperoxy radical 2A"Cs
496 HO2+ Hydroperoxy cation 3A"Cs
497 HSO+ Sulfur Monoxide, S-protonated   
498 SOH Sulfur Hydroxide   
499 SOH+ Sulfur Monoxide, protonated   
500 HS2 Thiosulfeno radical 2A"Cs
501 H2CO Formaldehyde 1A1C2v
502 H2CO- formaldehyde anion 2A'Cs
503 H2CO- formaldehyde anion   
504 H2CO+ formaldehyde cation 2B2C2v
505 HOCH hydroxycarbene 1A'CS trans
506 HOCH hydroxycarbene 1A'CS cis
507 H2CS Thioformaldehyde 1A1C2v
508 H2CS- thioformaldehyde anion   
509 H2CS- thioformaldehyde anion   
510 H2CS+ thioformaldehyde cation 2B2C2v
511 H2CSe Selenoformaldehyde   
512 H2NO nitroxide 2B1C2v
513 H2NO nitroxide 2A'Cs
514 H2O2 Hydrogen peroxide 1AC2
515 H2O2 Hydrogen peroxide 1AgC2h
516 H2O2+ Hydrogen peroxide cation 2BgC2h
517 H2O2+ Hydrogen peroxide cation 2A1C2v
518 H2OO water oxide   
519 HOSH hydrogen thioperoxide   
520 H2S2 Disulfane 1AC2
521 H2S2+ hydrogen disulfide cation 2BgC2h
522 H2Se2 hydrogen diselenide   
523 CH2OH Hydroxymethyl radical 2AC1
524 CH2OH+ hydroxymethyl cation 1A'Cs
525 CH3O Methoxy radical 2A'C1
526 CH3O- methoxy anion 1A1C3v
527 CH3O+ Methoxy cation 3A1C3v
528 CH3S thiomethoxy 2A'C3v
529 H2CSH+ Thioformaldehyde, protonated 1A'Cs
530 NH2OH hydroxylamine 1A'Cs
531 NH2OH+ Hydroxylamine cation   
532 NH3O Ammonia Oxide 1A1C3v
533 H2POH Phosphinous acid 1A1'CS trans
534 H2POH Phosphinous acid 1A1'CS cis
535 H3PO Phosphine oxide 1A1C3v
536 NH2SH Thiohydroxylamine   
537 NH2SH Thiohydroxylamine   
538 NH3S sulfidoazane   
539 H3O2+ hydrogen peroxide, protonated 1A'Cs
540 CH3OH Methyl alcohol 1A'Cs
541 CH3OH- Methyl alcohol anion 2A'Cs
542 CH3OH- Methyl alcohol anion 2A'CS eclipsed
543 CH3OH+ Methyl alcohol cation 2A"Cs
544 CH3OH+ Methyl alcohol cation 2AC1
545 CH3SH Methanethiol 1A'Cs
546 CH3SH+ Methanethiol cation 2A"Cs
547 SiH3OH silanol   
548 CH3SeH Methane selenol 1A'Cs
549 NH2OH2+ protonated hydroxylamine   
550 NH3OH+ N-protonated hydroxylamine   
551 H2OH2O water dimer 1A'Cs
552 CH3OH2+ Methanol, protonated 1A'Cs
553 CH3SH2+ protonated methylsulfide 1A'Cs
554 H5O2+ Dihydroxonium ion 1AC2
555 LiF lithium fluoride 1ΣC∞v
556 LiCl lithium chloride 1ΣC∞v
557 NaF sodium fluoride 1ΣC∞v
558 NaF+ sodium fluoride cation 2ΣC∞v
559 NaCl Sodium Chloride 1ΣC∞v
560 LiBr Lithium Bromide 1ΣC∞v
561 LiF+ lithium fluoride cation 2ΠC∞v
562 BeF Beryllium monofluoride 2ΣC∞v
563 BeF- Beryllium monofluoride anion 1ΣC∞v
564 BeCl beryllium monochloride 2ΣC∞v
565 MgF Magnesium monofluoride 2ΣC∞v
566 MgF+ magnesium fluoride cation 1ΣC∞v
567 MgCl magnesium monochloride 2ΣC∞v
568 TiCl Titanium Monochloride 4ΣC∞v
569 ZnF Zinc monofluoride 2ΣC∞v
570 BF Boron monofluoride 1ΣC∞v
571 AlF Aluminum monofluoride 1Σ+C∞v
572 BCl boron monochloride 1ΣC∞v
573 AlCl Aluminum monochloride 1ΣC∞v
574 ScF Scandium monofluoride 1ΣC∞v
575 BBr Boron monobromide 1ΣC∞v
576 GaF Gallium monofluoride 1ΣC∞v
577 GaF+ Gallium monofluoride cation 2ΣC∞v
578 AlBr Aluminum monobromide   
579 GaCl Gallium monochloride 1ΣGC∞v
580 GaCl+ Gallium monochloride cation 2ΣC∞v
581 GaBr Gallium monobromide   
582 CF Fluoromethylidyne 2ΠC∞v
583 CF- carbon monofluoride anion 1ΣC∞v
584 CCl carbon monochloride 2ΠC∞v
585 SiF silicon monofluoride 2ΠC∞v
586 SiF- silicon monofluoride anion 3ΣC∞v
587 SiF+ silicon monofluoride cation 1ΣC∞v
588 SiCl Clorosilylidyne 2ΠC∞v
589 CBr Carbon monobromide 2ΠC∞v
590 GeF Germanium monofluoride 2ΠC∞v
591 GeF+ Germanium monofluoride cation 1ΣC∞v
592 GeCl Germanium monochloride 2ΠC∞v
593 GeCl+ Germanium monochloride cation   
594 SiBr Silicon monobromide 2ΠC∞v
595 SiBr+ Silicon monobromide cation   
596 NF nitrogen fluoride 3ΣC∞v
597 NF nitrogen fluoride 1ΣC∞v
598 NCl nitrogen monochloride 3ΣC∞v
599 NCl nitrogen monochloride 1ΣC∞v
600 PF phosphorus monofluoride 3ΣC∞v
601 PF phosphorus monofluoride 1ΔC∞v
602 PCl phosphorus chloride 3ΣC∞v
603 PCl phosphorus chloride 1ΣC∞v
604 AsF Arsenic monofluoride 3ΣC∞v
605 AsF Arsenic monofluoride 1ΔC∞v
606 NBr nitrogen monobromide 3Σ-C∞v
607 AsCl Arsenic monochloride 3ΣC∞v
608 PBr Phosphorus monobromide   
609 FO Oxygen monofluoride 2ΠC∞v
610 ClO Monochlorine monoxide 2ΠC∞v
611 ClO+ chlorine monoxide cation 3ΣC∞v
612 ClO+ chlorine monoxide cation 1ΣC∞v
613 SF Monosulfur monofluoride 2ΠC∞v
614 SF+ sulfur monofluoride cation 3ΣC∞v
615 SF+ sulfur monofluoride cation 1ΣC∞v
616 SCl sulfur monochloride 2ΠC∞v
617 SCl+ sulfur monochloride cation 3ΣgC∞v
618 SCl+ sulfur monochloride cation 1ΣC∞v
619 BrO Bromine monoxide 2ΠC∞v
620 BrO- Bromine monoxide anion 1ΣC∞v
621 BrO+ Bromine monoxide cation   
622 SeF Selenium monofluoride 2ΠC∞v
623 SBr Sulfur monobromide radical   
624 SBr+ Sulfur monobromide cation   
625 SeCl Selenium monochloride 2ΠC∞v
626 SeBr Selenium monobromide   
627 BrCl Bromine monochloride 1ΣC∞v
628 F2 Fluorine diatomic 1ΣgD∞h
629 F2- flourine diatomic anion 2ΣuD∞h
630 F2+ flourine diatomic cation 2ΠgD∞h
631 ClF Chlorine monofluoride 1Σ+C∞v
632 ClF+ clorine monofluoride cation 2ΠC∞v
633 Cl2 Chlorine diatomic 1ΣgD∞h
634 Cl2- chlorine diatomic anion 2ΣuD∞h
635 Cl2+ chlorine diatomic cation 2ΠgD∞h
636 BrF Bromine monofluoride 1ΣC∞v
637 Br2 Bromine diatomic 1ΣgD∞h
638 Br2- bromine diatomic anion 2ΣuD∞h
639 Br2+ bromine diatomic cation 2ΠgD∞h
640 HCF Fluoromethylene 1A'Cs
641 HCF Fluoromethylene 3A"Cs
642 HCCl Chloromethylene 1A'Cs
643 HCCl Chloromethylene 3A"Cs
644 HSiF fluorosilylene   
645 HSiCl Chlorosilylene   
646 HSiBr monobromosilylene   
647 CHBr bromomethylene 1A'Cs
648 CHBr bromomethylene 3A"Cs
649 HOF Hypofluorous acid 1A'Cs
650 DOCl Hypochlorous acid-d 1A'Cs
651 HOCl hypochlorous acid 1A'Cs
652 HOCl+ hypochlorous acid cation   
653 HOBr Hypobromous acid 1A'Cs
654 HOBr+ Hypobromous acid cation 2A"Cs
655 F2H+ Fluorine, protonated 1A'Cs
656 FHF- Hydrogen difluoride anion 1ΣgD∞h
657 ClFH+ Chlorine fluoride, F-protonated   
658 FClH+ Chlorine fluoride, Cl-protonated   
659 Cl2H+ Chlorine, protonated 1A'Cs
660 CH2Br bromomethyl radical 2A'Cs
661 CH2Br bromomethyl radical   
662 CH2F fluoromethyl radical 2ACs
663 CH2F+ fluoromethyl cation   
664 CH2Cl+ chloromethyl cation   
665 CH2Cl chloromethyl radical 2A'Cs
666 CH2Cl chloromethyl radical 2B1C2v
667 NH2Cl chloramine 1A'Cs
668 H2F2 Hydrogen fluoride dimer 1AgCs
669 CH3F+ methyl fluoride cation   
670 CD3F methylfluoride-d3 1A1C3v
671 CH3F Methyl fluoride 1A1C3v
672 CD3Cl methyl chloride d3 1A1C3v
673 CH3Cl Methyl chloride 1A1C3v
674 CH3Cl+ Methyl chloride cation   
675 SiH3F monofluorosilane 1A1C3v
676 SiH3Cl chlorosilane 1A1C1
677 CH3Br methyl bromide 1A1C3v
678 GeH3F monofluorogermane   
679 GeH3Cl monochlorogermane   
680 SiH3Br bromosilane 1A1C3v
681 NH3Cl+ protonated monochloroammonia   
682 CH3ClH+ methyl chloride, protonated   
683 NH4Cl Ammonium chloride   
684 LiNe+ Lithium Neon cation   
685 Ne2 Neon diatomic 1ΣgD∞h
686 Ne2+ Neon diatomic cation 2ΣuD∞h
687 Ar2 Argon diatomic 1SgD∞h
688 Ar2+ Argon diatomic cation 2ΣuD∞h
689 Li3 Lithium trimer 2B2C2v
690 Li3+ Lithium trimer cation 1A1'D3h
691 C3 carbon trimer 1ΣgD∞h
692 C3 carbon trimer 1A1C2v
693 SiC2 Silicon dicarbide   
694 C3H3 cyclopropenyl radical 2A'Cs
695 C3H3 Propargyl radical 2B1Cs
696 C3H4 cyclopropene 1A1C2v
697 CH2CCH2 allene 1A1D2d
698 CH3CCH propyne 1A'C3v
699 C3H5 Allyl radical 2A2C2v
700 C3H5 Allyl radical 2A"Cs
701 C3H5+ Allyl cation 1A1C2v
702 CH3CHCH 1-propenyl radical 2A'Cs
703 C3H6 Cyclopropane 1A1'D3h
704 CH2CHCH3 Propene 1A'Cs
705 C3H7 n-Propyl radical 2A"C1
706 C3H7+ cyclopropane, protonated   
707 CH3CHCH3 Isopropyl radical 2AC2
708 CH3CHCH3+ Isopropyl cation 1AC2
709 C3H8 Propane 1A1C2v
710 SiH2(CH3)2 dimethylsilane 1A1C2v
711 Si3H8 trisilane   
712 LiCN lithium cyanide 1ΣC*V LiCN
713 LiCN lithium cyanide 1A'Cs
714 LiCN lithium cyanide 1ΣC*V LiNC
715 NaCN Sodium Cyanide 1ΣC∞v
716 NaCN Sodium Cyanide 1ACs
717 NaCN Sodium Cyanide 1ΣC∞v
718 ZnCN Zinc monocyanide 2ΣC∞v
719 ZnNC Zinc isocyanide 2ΣC∞v
720 AlCN Aluminum monocyanide   
721 AlNC Aluminum isocyanide   
722 CN2 3H-Diazirin-3-ylidene 1A1C2v
723 CNN Diazocarbene   
724 NCN Cyanoimidogen 3ΣgD∞h
725 NCN Cyanoimidogen 1ΣgD∞h
726 N3 azide radical 2ΠgD∞h
727 N3+ azide cation 3ΣgD∞h
728 N3+ azide cation 3ΣC∞v
729 HCCN cyanomethylene 3A"Cs
730 HCCN cyanomethylene 3ΣC∞v
731 HCCN cyanomethylene   
732 HN3 hydrogen azide 1A'Cs
733 HN3+ Hydrazoic acid cation   
734 HNCNH diiminomethane 1AC2
735 NH2CN cyanamide 1A1C2v
736 HNNNH+ 1,2-Triazadienium   
737 NH2NN+ hydrazoic acid, protonated   
738 CH3CN Acetonitrile 1A1C3v
739 CH3CN- acetonitrile anion 2EC3v
740 CH3CN- acetonitrile anion 2A'Cs
741 CH3CN+ Acetonitrile cation 2A"Cs
742 CHNCH2 2H-Azirine   
743 CHNHCH 1H-Azirine   
744 H2CCNH Ethenimine   
745 H2CNCH methyleneaminomethylene   
746 HCCNH2 Ethynamine   
747 HCNCH2+ 2H-Azirine cation   
748 HNCNH2+ diiminomethane, protonated 1A'Cs
749 NCNH3+ Cyanamide, protonated 1A1C3v
750 NH2CNH+ cyanamide, cn protonated   
751 NH3CN+ cyanamide, amine protonated   
752 CH2CHNH vinylazine 2A"CS cis
753 CH2CHNH vinylazine 2A"CS trans
754 CH3CHN methylmethaniminyl radical 2A'Cs
755 C2H5N Aziridine 1A'C1
756 CH3CHNH ethanimine 1A'CS NH down
757 C2H5NH+ Protonated Aziridine 1A1C2v
758 C2H6N+ aziridine, protonated 1A1C2v
759 NH2CH2NH2 diaminomethane 1A1C2v
760 CH3CH2NH2 Ethylamine 1A'Cs
761 CH3CH2NH2 Ethylamine   
762 CH3NHCH3 Dimethylamine 1A'Cs
763 CH3PHCH3 dimethylphosphine 1A'Cs
764 (CH3)2NH2+ dimethylammonium cation 1A1C2v
765 CH3CH2NH3+ ethylamine, protonated 1A'Cs
766 Li2O dilithium oxide 1ΣgD∞h
767 Li2O+ dilithium oxide cation 2ΠD∞h
768 Li2S dilithium sulfide 1ΣGD∞h
769 Li2S dilithium sulfide 1A1C2v
770 Na2O disodium monoxide 1ΣgLinear
771 Na2O disodium monoxide 1A1C2v
772 Na2S Sodium sulfide   
773 Na2S Sodium sulfide   
774 LiO2 Lithium dioxide   
775 NaO2 Sodium superoxide   
776 CCO Dicarbon monoxide 3ΣC∞v
777 CCO Dicarbon monoxide 1ΠC∞v
778 NCO isocyanato radical 2ΠC∞v
779 BO2 Boron dioxide 2A'D∞h
780 BO2- Boron dioxide anion 1ΣgD∞h
781 BO2+ Boron dioxide cation 3ΣgD∞h
782 N2O Nitrous oxide 1ΣC∞v
783 N2O- Nitrous oxide anion 2A'Cs
784 NNS Nitrogen sulfide 1ΣC∞v
785 PPO Phosphorus oxide phosphide 1ΣC∞v
786 CO2 Carbon dioxide 1ΣgD∞h
787 CO2- Carbon dioxide anion 2A1C2v
788 CO2+ Carbon dioxide cation 2ΠC∞v
789 OCS Carbonyl sulfide 1ΣC∞v
790 SiO2 silicon dioxide 1ΣgD∞h
791 CS2 Carbon disulfide 1ΣgD∞h
792 CS2- Carbon disulfide anion 2A1C2v
793 TiO2 Titanium dioxide 1A1C2v
794 SiS2 Silicon disulfide 1ΣGD∞h
795 GeO2 Germanium dioxide 1ΣgD∞h
796 OCSe Carbonyl selenide 1ΣC∞v
797 SCSe Carbon sulfide selenide   
798 GeS2 Germanium disulfide 1ΣGD∞h
799 CSe2 Carbon diselenide 1A1D∞h
800 NO2 Nitrogen dioxide 2A1C2v
801 NO2+ Nitrogen dioxide cation 1ΣGD∞h
802 NSO sulfinyl amidogen   
803 PO2 Phosphorus dioxide 2A1C2v
804 SNO Nitrogen oxide sulfide   
805 AsO2 Aresenic dioxide 2A1C2v
806 O3 Ozone 1A1Cs
807 SO2 Sulfur dioxide 1A1C2v
808 SSO Disulfur monoxide 1A'Cs
809 S3 Sulfur trimer 1A1C2v
810 S3 Sulfur trimer   
811 S3- Sulfur trimer anion 2B1C2v
812 S3+ Sulfur trimer cation 2B2C2v
813 SeO2 Selenium dioxide 1A1C2v
814 SeO2+ Selenium dioxide cation 2A1C2v
815 HCCO ketenyl radical 2ΠC∞v
816 HCCO ketenyl radical 2A"Cs
817 HCNO fulminic acid 1ΣC∞v
818 HCNO fulminic acid 1A'Cs
819 HNCO Isocyanic acid 1A'Cs
820 HNCS Isothiocyanic acid   
821 HSCN thiocyanic acid 1A'Cs
822 HNNO+ Nitrous oxide, N-protonated 1A'Cs
823 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
824 HCOO formate neutral radical 2A'Cs
825 HOCO Hydrocarboxyl radical 1A'cis
826 HOCO Hydrocarboxyl radical 1A'trans
827 HNO2 Nitrous acid 1A'Cs
828 O3H+ protonated ozone 1A'Cs
829 O3H+ protonated ozone   
830 SO2H+ protonated sulfur dioxide 1A'Cs
831 C2H2O Oxirene 1A1C2v
832 CH2CO Ketene 1A1C2v
833 CH2CS Thioketene   
834 Be(OH)2 Beryllium hydroxide   
835 Mg(OH)2 Magnesium dihydroxide 1AC2
836 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
837 NH2NO Nitrosamide 1AC1
838 H2COO Dioxymethyl radical 2A'Cs
839 H2COO+ dioxymethyl cation 2A'Cs
840 HCOOH Formic acid 1A'Cs
841 HCOOH Formic acid   
842 H2O3 Hydrogen trioxide 1AC2
843 HSSSH trisulfane 1AC2
844 HSSSH trisulfane 1A'Cs
845 NaOCH3 Sodium methoxide 1A1C3v
846 CH2BOH hydroxy(methylene)borane 1A'Cs
847 BH3CO Borane carbonyl 1A1C3v
848 CH3BO Borane, methyloxo- 1A1C3v
849 CH2CHO Vinyloxy radical 2A"Cs
850 CH2COH+ ketene, protonated   
851 CH2NOH formaldoxime 1A'Cs
852 CH3NO nitrosomethane 1A'Cs
853 CHONH2 formamide 1A'Planar
854 CHONH2 formamide 1ANon-Planar
855 CNOH3 1,2-oxaziridine 1AC1
856 HOCHNH hydroxymethylimine 1A'CS H all up
857 HOCHNH hydroxymethylimine 1A'CS OH down
858 HOCHNH hydroxymethylimine 1A'CS CH up
859 CHSNH2 thioformamide   
860 NHCHSH Methanimidothioic acid   
861 CH2OOH CH2OOH radical 2AC1
862 C2H4O Ethylene oxide 1A1C2v
863 C2H4O+ ethylene oxide cation   
864 CH3CHO Acetaldehyde 1A'Cs
865 CH3CHO+ acetaldehyde cation   
866 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
867 C2H4S Thiirane 1A1C2v
868 CH2CHSH Ethenethiol   
869 CH3CHS Thioacetaldehyde 1A'C1
870 H2CONH2+ protonated formamide 1A'Cs
871 NH2CHOH+ Formamide, O-protonated   
872 CH2(OH)2 methanediol 1AC2
873 CH3SSH Hydrogen methyl disulfide   
874 HSCH2SH Methanedithiol   
875 C2H4OH+ ethylene oxide, protonated 1A'Cs
876 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
877 CH2CH2OH 2-hydroxy ethyl radical 2AC1
878 CH3CH2O Ethoxy radical 2A'Cs
879 CH3CHOH 1-hydroxy-ethyl radical 2AC1
880 CH3CHOH+ acetaldehyde, protonated 1A'Cs
881 CH3OCH2 methoxymethyl radical 2AC1
882 NH2CH2OH aminomethanol   
883 CH3CH2OH Ethanol 1A'Cs
884 CH3OCH3 Dimethyl ether 1A1C2v
885 CH3CH2SH ethanethiol 1A'Cs
886 CH3CH2SH ethanethiol 1AC1
887 CH3SCH3 Dimethyl sulfide 1A1C2v
888 CH3SCH3+ dimethyl sulfide cation   
889 CH3SeCH3 dimethylselenide 1A1C2v
890 CuF2 Copper difluoride 2ΠgD∞h
891 CNF iso cyanogen fluoride 1ΣC∞v
892 ClCN chlorocyanogen 1ΣC∞v
893 BrCN Cyanogen bromide 1ΣC∞v
894 FBO Boron monofluoride monoxide   
895 BeF2 Beryllium fluoride 1ΣgD∞h
896 MgF2 Magnesium fluoride 1ΣgD∞h
897 BeCl2 Beryllium chloride 1ΣgD∞h
898 BeBr2 Beryllium bromide   
899 FCO Carbonyl fluoride 2A'Cs
900 FCO+ Carbonyl fluoride cation 1ΣC∞v
901 ClCO carbonyl monochloride 2A'Cs
902 BF2 Boron difluoride radical 2A1C2v
903 FNO Nitrosyl fluoride 1A'Cs
904 ClNO Nitrosyl chloride 1A'Cs
905 FNS Thionitrosyl fluoride 1A'Cs
906 FSN Thiazyl fluoride 1A'Cs
907 OPCl Phosphorus oxychloride   
908 BrNO Nitrosyl bromide 1A'Cs
909 CF2 Difluoromethylene 1A1D∞h
910 CF2 Difluoromethylene 3B1C2v
911 CFCl chlorofluoromethylene 1A'Cs
912 SiF2 Silicon difluoride 1A1C2v
913 SiF2 Silicon difluoride 3B1C2v
914 SiF2+ Silicon difluoride cation 2A1C2v
915 CCl2 dichloromethylene 1A1C2v
916 CCl2- dichloromethylene anion 2B1C2v
917 SiCl2 Dichlorosilylene 1A1C2v
918 GeF2 Germanium difluoride 1A1C2v
919 GeCl2 Germanium dichloride 1A1C2v
920 CBr2 dibromomethylene 1A1C2v
921 CBr2 dibromomethylene 3B1C2v
922 FOO Dioxygen monofluoride radical 2A"Cs
923 FOO+ Fluorine dioxide cation   
924 ClOO chloroperoxy radical 2A"Cs
925 OClO Chlorine dioxide 2B1D∞h
926 OClO- Chlorine dioxide anion 1A'Cs
927 ClSO Sulfur chloride oxide 2A"Cs
928 ClS2 Sulfur chloride 2A"Cs
929 BrOO Bromine dioxide   
930 OBrO Bromine dioxide radical 2B1C2v
931 NF2 Difluoroamino radical 2B1C2v
932 PF2 Phosphorus difluoride   
933 PF2+ Phosphorus difluoride cation   
934 FClO chlorosyl fluoride 1A'Cs
935 F2O Difluorine monoxide 1A1C2v
936 ClOF Chlorine hypofluorite 1A'Cs
937 SF2 sulfur difluoride 1A1C2v
938 SF2- sulfur difluoride anion 2A'Cs
939 SF2- sulfur difluoride anion 2ΠD∞h
940 Cl2O Dichlorine monoxide 1A1C2v
941 SCl2 Sulfur dichloride 1A1C2v
942 SeF2 Selenium difluoride   
943 BrOCl Bromine hypochlorite 1A'Cs
944 SeCl2 Selenium Dichloride   
945 SBr2 Sulfur dibromide   
946 SeBr2 Selenium dibromide   
947 BrOBr Bromine oxide 1A1C2v
948 F3- trifluoride anion 1ΣgD∞h
949 Cl3- trichloride anion 1ΣgD∞h
950 Br3- tribromide anion   
951 SFCl Sulfur chloride fluoride   
952 HCCF Fluoroacetylene 1ΣC∞v
953 HCCCl Chloroacetylene 1ΣC∞v
954 HCCBr bromoacetylene 1ΣC∞v
955 HFCO+ formyl fluoride cation 2A'Cs
956 COHCl Formyl chloride 1A'Cs
957 COHBr Formyl bromide 1A'Cs
958 BHF2 Difluoroborane 1A1C2v
959 BHCl2 Borane, dichloro- 1A1C2v
960 CHCl2 dichloromethyl radical 2B1C2v
961 CHCl2 dichloromethyl radical 2A'Cs
962 CHF2 difluoromethyl radical 2ACs
963 CHF2+ difluoromethyl cation   
964 CHFCl Chlorofluoromethyl radical   
965 CHFCl+ Chlorofluoromethyl cation   
966 CHCl2+ dichloromethyl cation   
967 CHBr2 dibromomethyl radical   
968 HOClO Chlorous acid 1AC1
969 NHF2 difluoramine   
970 NHCl2 dichloroamine   
971 CH2F2 Methane, difluoro- 1A1C2v
972 SiH2F2 difluorosilane   
973 CH2Cl2 Methylene chloride 1A1C2v
974 CH2BrF Methane, bromofluoro- 1A'Cs
975 CH2BrCl Methane, bromochloro- 1A'Cs
976 CH2Br2 dibromomethane 1A1C2v
977 SiH2Cl2 dichlorosilane 1A1C2v
978 CH3MgBr Methyl Magnesium Bromide   
979 CH2CHF Ethene, fluoro- 1A'Cs
980 C2H3Cl Ethene, chloro- 1A'Cs
981 CH2FOH fluoromethanol   
982 CH2CH2Cl 2-chloroethyl radical 2A'Cs
983 CHClCH3 1-chloroethyl radical 2AC1
984 CH3CH2Cl Ethyl chloride 1A'Cs
985 C2H5Br Ethyl bromide 1A'Cs
986 KrF2 Krypton difluoride 1ΣGD∞h
987 B4H10 Tetraborane(10) 1A1C2v
988 C4 Carbon tetramer 3ΣgD∞h
989 C4 Carbon tetramer   
990 C4H2 Diacetylene 1ΣgD∞h
991 C4H2 Diacetylene 1AGC∞v
992 C4H2+ diacetlyene cation 2ΠgD∞h
993 C2H3CCH 1-Buten-3-yne 1A'C1
994 C4H4 cyclobutadiene 1AgD2h
995 C4H4 Tetrahedrane   
996 H2CCCCH2 Butatriene 1AgD2h
997 C4H6 1-Methylcyclopropene 1AC1
998 C4H6 Cyclobutene 1A1C2v
999 C4H6 Methylenecyclopropane 1A1C2v
1000 CH2CCHCH3 1,2-Butadiene 1A'C1
1001 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1002 CH2CHCHCH2 1,3-Butadiene 1AC2
1003 CH3CCCH3 2-Butyne 1A1'D3h
1004 CHCCH2CH3 1-Butyne 1A'Cs
1005 CH3CHCHCH2 methylallyl radical 2A"Cs
1006 C4H8 methylcyclopropane 1A'Cs
1007 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1008 CH2CHCH2CH3 1-Butene 1AC1
1009 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1010 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1011 C(CH3)3 Tert-butyl radical 2A"C3v
1012 CH2CH(CH3)2 Isobutyl radical 2A'C1
1013 CH3CHCH2CH3 2-Butyl radical 1AC1
1014 CH3CH(CH3)CH3 Isobutane 1A1C3v
1015 CH3CH2CH2CH3 Butane 1AgAnti
1016 CH3CH2CH2CH3 Butane 1AGauche
1017 Li3N trilithium nitride 1A'D3h
1018 Li3N trilithium nitride 1A1C3v
1019 C2N2 Cyanogen 1ΣgD∞h
1020 P4 Phosphorus tetramer 1A1Td
1021 As4 Arsenic tetramer 1A1Td
1022 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1023 H2CNCN cyanamide, methylene   
1024 HNCCNH Ethenediimine   
1025 C3H3N acrylonitrile 1A'Cs
1026 C3H3N+ acrylonitrile cation 2A"Cs
1027 CH3N3 methyl azide 1A'Cs
1028 NH2CCNH2 Diaminoacetylene 1AC2
1029 NH2CH2CN Aminoacetonitrile 1A'Cs
1030 CH3NHN2+ methyl azide, protonated 1AC1
1031 C2H5CN ethyl cyanide 1A'Cs
1032 CH5N3 Guanidine 1AC1
1033 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1034 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1035 H2NCHCHNH2 diaminoethylene   
1036 CH6N3+ guanidinium 1A1'D3h
1037 CH6N3+ guanidinium 1A1D3
1038 C3H7N Cyclopropylamine 1A'C1
1039 CH7N3 triaminomethane   
1040 C4H8 cyclobutane 1A1D2d
1041 C2H8N2 Ethylenediamine 1AgC2h
1042 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1043 N(CH3)3 Trimethylamine 1A1C3v
1044 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1045 P(CH3)3 trimethylphosphine 1A1C3v
1046 N(SiH3)3 trisilylamine   
1047 As(CH3)3 trimethyl arsine 1A1C3v
1048 (CH3)3NH+ protonated trimethyl amine   
1049 C3H7NH3+ n-propylamine, protonated 1A'Cs
1050 C3O Tricarbon monoxide 1ΣC∞v
1051 B2O2 Diboron dioxide 1ΣgD∞h
1052 ONNO NO dimer 1Agtrans C2H
1053 ONNO NO dimer 1A1cis C2V
1054 S2N2 Disulfur dinitride 1AGD2h
1055 CS3-- Carbonotrithioate   
1056 NO3- nitrate anion 1A1'D3h
1057 NO3+ nitrogen trioxide cation 1A1C2v
1058 SO3 Sulfur trioxide 1A1'D3h
1059 SO3-- Sulfate dianion   
1060 SeO3 selenium trioxide 1A1'D3h
1061 S4 Sulfur tetramer   
1062 S4 Sulfur tetramer   
1063 S4 Sulfur tetramer   
1064 HNO3 Nitric acid 1A'Cs
1065 HSO3 Hydroxysulfonyl radical 2AC1
1066 NH2NO2 nitramide 1A'Cs
1067 C3H2O Propadienal   
1068 C3H2O Propadienal   
1069 C2H2O2 Ethanedial 1AgC2h
1070 H2CO3 Carbonic acid 1A1C2v
1071 H2NO3+ Nitric Acid, Protonated 1A1C2v
1072 H2SO3 Sulfurous acid 1A'Cs
1073 C2H3NO Nitrosoethylene   
1074 CH3NCO methylisocyante   
1075 HOCH2CN cyanomethanol   
1076 CH3NO2 Methane, nitro- 1A'Cs
1077 CH3ONO Methyl nitrite 1A'C1
1078 NH2COOH Carbamic acid 1A'Cs
1079 NH2COOH Carbamic acid 1AC1
1080 H3AlO3 Aluminum hydroxide   
1081 H3CO3+ carbonic acid, protonated 1A'C3h
1082 C3H4O Cyclopropanone 1A1C2v
1083 CH2CHCHO Acrolein 1A'Cs
1084 CH2CHCHO Acrolein   
1085 NH2CONH2 Urea 1AC2
1086 NH2CONH2 Urea 1A'Cs
1087 NH2CONH2 Urea 1A1C2v
1088 NH2CSNH2 Thiourea 1AC2
1089 CH3COOH Acetic acid 1A'Cs
1090 CH3OCHO methyl formate 1A'Cs
1091 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1092 NH3COOH+ protonated Carbamic acid 1A'Cs
1093 CH3COCH2 Acetonyl radical 2A"Cs
1094 CH2C(OH)NH2 1-amino vinyl alchohol   
1095 CH3C(OH)=NH Ethaninidic acid   
1096 CH3CHNOH Acetaldoxime 1A'CS trans
1097 CH3CHNOH Acetaldoxime 1A'CS cis
1098 CH3CONH2 Acetamide 1A'C1
1099 HCONHCH3 N-methylformamide 1A'CS cis
1100 HCONHCH3 N-methylformamide 1A'CS trans
1101 CH3CSNH2 Ethanethioamide   
1102 CH5N2O+ urea, N-protonated 1A'Cs
1103 H2NCOHNH2+ urea, protonated 1A'Cs
1104 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1105 C3H5OH Cyclopropanol 1AC1
1106 C3H6O 2-Propen-1-ol 1AC1
1107 C3H6O Acetone enol 1A'Cs
1108 C3H6O Oxetane 1A1C2v
1109 C3H6O Oxetane 1A'Cs
1110 C3H6O Propylene oxide 1AC1
1111 CH3CH2CHO Propanal 1A'Cs
1112 CH3COCH3 Acetone 1A1C2v
1113 CH3COCH3- acetone anion 2A'Cs
1114 C3H6S Thietane 1A'Cs
1115 C3H6S Thiirane, methyl- 1AC1
1116 CH3CSCH3 Thioacetone 1A1C2v
1117 C2H6O2 1,2-Ethanediol 1AgC2h
1118 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1119 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1120 CH3SSCH3 Disulfide, dimethyl 1AC2
1121 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1122 C3H7OH 1-Propanol   
1123 CH3CHOHCH3 Isopropyl alcohol 1AC1
1124 CH3OC2H5 Ethane, methoxy- 1A'Cs
1125 C3H7SH 1-Propanethiol 1A'Cs
1126 CH3CHSHCH3 2-Propanethiol 1A'Cs
1127 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1128 Li2F2 Lithium fluoride dimer   
1129 Na2Cl2 Disodium dichloride 1AgC2h
1130 C2Cl2 dichloroacetylene 1ΣgC2h
1131 FNO2 Nitryl fluoride 1A1C2v
1132 FONO Nitrosyl hypofluorite 1A'CS cis
1133 ClNO2 Nitryl chloride 1A1C2v
1134 ClONO chlorine nitrite 1A'CS cis
1135 BrONO Bromine nitrite 1A'CS trans
1136 N2F2 (Z)-Difluorodiazene 1A1C2v
1137 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1138 CF2O Carbonic difluoride 1A1C2v
1139 CF2O+ Carbonic difluoride cation   
1140 COFCl Carbonic chloride fluoride 1A'Cs
1141 CCl2O Phosgene 1A1C2v
1142 Cl2CS Thiophosgene 1A1C2v
1143 COBr2 Carbonic dibromide 1A1C2v
1144 BF3 Borane, trifluoro- 1A'D3h
1145 BF3- Borane, trifluoro- anion 2A1C3v
1146 BF3+ boron trifluoride cation 2B2C2v
1147 BF3+ boron trifluoride cation   
1148 AlF3 Aluminum trifluoride 1A1'D3h
1149 BClF2 Chlorodifluoroborane   
1150 AlF2Cl Aluminum chloride difluoride 1A1C2v
1151 ScF3 Scandium trifluoride 1A1'D3h
1152 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1153 BCl3 Borane, trichloro- 1A1'D3h
1154 BCl3+ Boron Trichloride cation   
1155 GaF3 Gallium trifluoride 1A1'D3h
1156 AlCl3 Aluminum trichloride 1A1'D3h
1157 GaCl3 Gallium trichloride 1A1'D3h
1158 BBr3 Boron tribromide 1A1'D3h
1159 CF3 Trifluoromethyl radical 2A1C3v
1160 CF3- Trifluoromethyl anion 1A1C3v
1161 CF3+ Trifluoromethyl cation 1A1'D3h
1162 CF2Cl difluorochloromethyl radical   
1163 SiF3 Silicon trifluoride radical 2A1C3v
1164 SiF3+ Silicon trifluoride cation 1A1'D3h
1165 CFCl2 dichlorofluoromethyl radical   
1166 CBr3 tribromomethyl radical   
1167 FOOF Perfluoroperoxide 1AC2
1168 ClO2F Chloryl fluoride 1A'Cs
1169 F2SO Thionyl Fluoride 1A'Cs
1170 ClOOCl Dichlorine dioxide 1AC2
1171 SSCl2 Thiothionyl chloride   
1172 SeOCl2 selenium oxychloride 1A'Cs
1173 NF3 Nitrogen trifluoride 1A1C3v
1174 NF3- Nitrogen trifluoride anion 2ACs
1175 PF3 Phosphorus trifluoride 1A1C3v
1176 NCl3 nitrogen trichloride 1A1C3v
1177 AsF3 Arsenic trifluoride 1A1C3v
1178 PCl3 Phosphorus trichloride 1A1C3v
1179 AsCl3 Arsenous trichloride 1A1C3v
1180 NBr3 Nitrogen Tribromide 1A1C3v
1181 PBr3 Phosphorus tribromide 1A1C3v
1182 SF3 Sulfur trifluoride 2A'Cs
1183 ClF3 Chlorine trifluoride 1A1'D3h
1184 ClF3 Chlorine trifluoride 1A1C2v
1185 BrF3 Bromine trifluoride 1A1C2v
1186 HClO3 Chloric Acid 1A'Cs
1187 HClO3 Chloric Acid 1AC1
1188 CHF3 Methane, trifluoro- 1A1C3v
1189 SiHF3 trifluorosilane   
1190 CDCl3 trichloromethane-d 1A1C3v
1191 CHCl3 Chloroform 1A1C3v
1192 CHBrF2 Methane, bromodifluoro- 1A'Cs
1193 SiHCl3 Trichlorosilane 1A1C3v
1194 CHFClBr fluorochlorobromomethane 1AC1
1195 CHBrCl2 Methane, bromodichloro- 1A'Cs
1196 CHBr2F dibromofluoromethane   
1197 CHClBr2 Methane, dibromochloro- 1A'Cs
1198 CHBr3 bromoform 1A1C3v
1199 NF3H+ protonated nitrogen trifluoride 1A1C3v
1200 AsF3H+ Arsenic trifluoride, protonated   
1201 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1202 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1203 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1204 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1205 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1206 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1207 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1208 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1209 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1210 CH3COF Acetyl fluoride 1A'NULL
1211 CH3COCl Acetyl Chloride 1A'Cs
1212 C2H4F2 1,2-difluoroethane 1AgC2H anti
1213 C2H4F2 1,2-difluoroethane 1AC2 gauche
1214 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1215 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1216 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1217 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1218 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1219 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1220 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1221 CH2BrCH2Cl 1-bromo-2-chloroethane   
1222 CH2BrCH2Cl 1-bromo-2-chloroethane   
1223 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1224 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1225 CH2CHCH2F Allyl Fluoride   
1226 CH2CHCH2F Allyl Fluoride   
1227 CH3CHCHF trans-1-Fluoro-1-propene   
1228 CH2FCH2OH 2-fluoroethanol   
1229 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1230 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1231 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1232 CH2FCH2CH3 1-Fluoropropane   
1233 CH3CHFCH3 2-Fluoropropane 1A'Cs
1234 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1235 B5H9 pentaborane9   
1236 C5H4 pentatetraene   
1237 C5H5 cyclopentadienyl radical 2B1C2v
1238 C5H6 1,3-Cyclopentadiene 1A1C2v
1239 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1240 C5H6 3-Penten-1-yne, (E)- 1A'Cs
1241 C5H6 3-Penten-1-yne, (Z)- 1A'Cs
1242 C5H6 Bicyclo[2.1.0]pent-2-ene 1A'Cs
1243 C5H6 Cyclopropylacetylene 1A'C1
1244 C5H6 Propellane 1A1D3h
1245 C5H7 cyclopentenyl radical 2A2C2v
1246 C5H8 1,2-Butadiene, 3-methyl- 1A1C2v
1247 C5H8 1,2-Pentadiene 1A'C1
1248 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1249 C5H8 1,3-Pentadiene, (E)- 1A'C1
1250 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1251 C5H8 1,4-Pentadiene 1AC2
1252 C5H8 1-pentyne 1A'Cs
1253 C5H8 2,3-Pentadiene 1AC1
1254 C5H8 Bicyclo[1.1.1]pentane   
1255 C5H8 Cyclobutane, methylene- 1A'Cs
1256 C5H8 Cyclopentene 1A'Cs
1257 C5H8 Ethenylcyclopropane 1A'Cs
1258 C5H10 1-Butene, 2-methyl- 1AC1
1259 C5H10 2-Butene, 2-methyl- 1A'Cs
1260 C5H10 2-Pentene, (E)- 1A'Cs
1261 C5H10 2-Pentene, (Z)- 1AC1
1262 C5H10 Cyclopentane 1AC1
1263 C5H10 Cyclopropane, 1,1-dimethyl- 1A1C1
1264 C5H11 2-Methylbut-2-yl radical 1AC1
1265 C5H12 Butane, 2-methyl- 1AC1
1266 C5H12 Pentane 1A1C2v
1267 C5H12 Propane, 2,2-dimethyl- 1A1Td
1268 C3H2N2 Malononitrile 1A1Cs
1269 CH2N4 1H-Tetrazole 1A'Cs
1270 C3H3N2 imidazolyl radical 2B1C2v
1271 C3H3N2- imidizolyl anion 1A1C2v
1272 C4H4N pyrrolide radical 2A2C2v
1273 C4H4N- pyrrolide anion 1A1C2v
1274 C3H4N2 1H-Imidazole 1A'Cs
1275 C3H4N2 1H-Pyrazole 1A'Cs
1276 C3H4N2 2H-Imidazole 1A1C2v
1277 C3H4N2 4H-Imidazole 1A'Cs
1278 C4H5N (E)-2-Butenenitrile 1A'Cs
1279 C4H5N (Z)-2-Butenenitrile 1A'Cs
1280 C4H5N Cyclopropanecarbonitrile 1A'Cs
1281 C4H5N Pyrrole 1A1C2v
1282 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1283 C4H6N+ pyrrole, beta-protonated 1A'Cs
1284 C4H6N+ pyrrole, protonated 1A1C2v
1285 C3H6N2 3-Aminopropionitrile 1A'Cs
1286 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1287 CH3CH2CH2CN Butanenitrile 1A'Cs
1288 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1289 C5H8 Spiropentane 1A1D2d
1290 C4H9N Cyclobutylamine 1A'Cs
1291 C4H9N Pyrrolidine 1A'Cs
1292 C3H10N2 1,2-Diaminopropane 1AC1
1293 C(CH3)3NH2 2-Propanamine, 2-methyl- 1AC1
1294 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1295 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1296 CH3C(NH2)HCH2CH3 2-Butanamine 1AC1
1297 NH(C2H5)2 diethylamine 1A'Cs
1298 NC4H12+ tetramethyl ammonium cation 1A1Td
1299 C3O2 Carbon suboxide 1ΣGD∞h
1300 B2O3 diboron trioxide   
1301 B2O3 diboron trioxide   
1302 MgCO3 Magnesium Carbonate 1A1C2v
1303 BeCO3 Beryllium Carbonate 1A1C2v
1304 ONONO Nitrosyl nitrite 1A1C2v
1305 HOONO2 peroxy nitric acid 1AC1
1306 HSO4- bisulfate anion 1A'Cs
1307 C3H2O2 Propiolic acid 1A'Cs
1308 CHOCOOH oxo acetic acid 1A'Cs
1309 CHOOCHO diformyl ether   
1310 H2SO4 Sulfuric acid 1AC1
1311 H2SeO4 Selenic acid 1AC2
1312 C3H3NO Isoxazole 1A'Cs
1313 C3H3NO Oxazole 1A'Cs
1314 C3H3NS Thiazole   
1315 CH3NO3 Methyl nitrate 1A'Cs
1316 H3PO4 Phosphoric Acid 1AC3
1317 C4H4O Furan 1A1C2
1318 CH3COCCH 3-butyn-2-one 1A'Cs
1319 C4H4S Thiophene 1A1C2v
1320 C4H4Se selenophene   
1321 C3H4O2 β–Propiolactone 1A'Cs
1322 C3H4O2 2-Propenoic acid 1A'Cs
1323 C3H4O2 Methyl glyoxal 1A'Cs
1324 HOCHCCHOH allenediol 1AC2
1325 C2H4O3 1,2,3-trioxolane 1A'Cs
1326 HOCH2COOH Hydroxyacetic acid 1ACs
1327 CH2CHCONH2 Acrylamide 1ACs
1328 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1329 CH3OCH2CN Methoxyacetonitrile 1AC1
1330 CH5N3S Hydrazinecarbothioamide 1AC1
1331 H2NCH2COOH Glycine 1A'Cs
1332 CH3SO2NH2 methanesulfonamide 1A'Cs
1333 C4H6O Cyclobutanone 1A1C2v
1334 C4H6O Furan, 2,3-dihydro- 1AC1
1335 CH2CHOCHCH2 Vinyl ether 1A1C2v
1336 CH2CHOCHCH2 Vinyl ether 1AC1
1337 CHOCHCHCH3 2-Butenal 1A'Cs
1338 C4H6S Thiophene, 2,3-dihydro- 1AC1
1339 C4H6S Thiophene, 2,5-dihydro- 1A1C2v
1340 CH2CHSCHCH2 Divinyl sulfide 1AC2v
1341 CH2CHSCHCH2 Divinyl sulfide   
1342 C2H6N2O Urea, methyl- 1AC1
1343 C3H6O2 1,3-Dioxolane 1AC1
1344 CH3CH2COOH Propanoic Acid 1A'Cs
1345 CH3COOCH3 methyl acetate 1A'Cs
1346 HCOOC2H5 Ethyl formate 1A'Cs
1347 C2H6O2S Dimethyl sulfone 1A1C2v
1348 C3H7NO Propanamide 1A'C1
1349 C2H3OC2H5 Ethene, ethoxy- 1AC1
1350 C4H8O Cyclobutanol 1A'C1
1351 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1352 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1353 CHOCH2CH2CH3 Butanal 1A'Cs
1354 C4H8S Thiophene, tetrahydro- 1AC1
1355 C3H8O2 Hydroperoxide, 1-methylethyl 1AC1
1356 C3H8O2 Propylene glycol 1AC1
1357 C3H8S2 1,3-Propanedithiol 1A1C1
1358 C4H10O 1-Butanol 1A'Cs
1359 C4H10O 1-Propanol, 2-methyl- 1AC1
1360 C4H10O 2-Butanol, (.+/-.)- 1AC1
1361 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1362 C4H10O Ethoxy ethane 1A1C2v
1363 C4H10O Methyl propyl ether 1AC1
1364 C4H10O Propane, 2-methoxy- 1A'Cs
1365 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1366 C2H5SC2H5 Diethyl sulfide 1A1C2v
1367 C4H9SH 1-Butanethiol   
1368 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1AC1
1369 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1AC1
1370 CH3CH(SH)CH2CH3 2-Butanethiol 1AC1
1371 FNO3 Fluorine nitrate 1A'Cs
1372 BrONO2 Bromine nitrate 1A'Cs
1373 ClFO3 Perchloryl fluoride 1A1Cs
1374 SO2F2 Sulfuryl fluoride 1A1C2v
1375 SO2Cl2 Sulfuryl chloride 1A1C2v
1376 F3NO Nitrogen trifluoride oxide 1A1C3v
1377 F3PO Phosphoryl fluoride 1A1C3v
1378 Cl3PO Phosphoryl chloride 1A1C3v
1379 CF4 Carbon tetrafluoride 1A1Td
1380 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1381 SiF4 Silicon tetrafluoride 1A1Td
1382 CF2Cl2 difluorodichloromethane 1A1C2v
1383 TiF4 Titanium tetrafluoride 1A1Td
1384 CFCl3 Trichloromonofluoromethane 1A1C3v
1385 CF3Br Bromotrifluoromethane 1A1C3v
1386 GeF4 Germanium tetrafluoride 1A1Td
1387 CCl4 Carbon tetrachloride 1A1Td
1388 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1389 SiCl4 Silane, tetrachloro- 1A1Td
1390 CBrCl2F bromodichlorofluoromethane   
1391 CBrCl3 Methane, bromotrichloro- 1A1C3v
1392 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1393 GeCl4 Germanium Tetrachloride 1A1Td
1394 CBr2ClF dibromochlorofluoromethane   
1395 CBr2Cl2 dibromodichloromethane 1A1C2v
1396 CFBr3 fluorotribromomethane 1A1C3v
1397 CBr3Cl tribromochloromethane 1A1C3v
1398 CBr4 Carbon tetrabromide 1A1Td
1399 SiBr4 Silicon tetrabromide 1A1Td
1400 GeBr4 Germanium tetrabromide   
1401 ClOF3 Chlorine trifluoride oxide 1A'Cs
1402 SF4 Sulfur tetrafluoride 1A1C2v
1403 SeF4 Selenium tetrafluoride   
1404 SCl4 Sulfur tetrachloride   
1405 CHClCCl2 Trichloroethylene 1A'Cs
1406 HClO4 perchloric acid 1ACs
1407 HSO3F Fluorosulfonic acid 1AC1
1408 CF3OH trifluoromethanol 1A'Cs
1409 CH2ClCCCl 1,3-dichloropropyne   
1410 CHCl2CCH 3,3-dichloropropyne   
1411 CHCl2CHO dichloroacetaldehyde   
1412 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1413 CH3CF3 Ethane, 1,1,1-trifluoro- 1A1C3v
1414 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1415 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1416 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1417 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1418 SiCl3CH3 methyltrichlorosilane 1A1C3v
1419 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1420 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1421 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1422 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1423 CH2FCH2CH2F 1,3-difluoropropane   
1424 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1425 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1426 CH2CClCH2CH3 1-Butene, 2-chloro- 1A'Cs
1427 CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1AC1
1428 CH2CHCHClCH3 1-Butene, 3-chloro- 1AC1
1429 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1430 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1431 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1A'Cs
1432 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1A'Cs
1433 CHClCHCH2CH3 (E)-1-Chloro-1-butene 1AC1
1434 CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1A'Cs
1435 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1436 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1A1C3v
1437 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1438 C2H2N2O Furazan   
1439 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1440 NH3BF3 Amminetrifluoroboron 1A1C3v
1441 C6H2 hexatriyne 1ΣgD∞h
1442 C6H4 (E)-Hexa-1,5-diyne-3-ene 1AgCs
1443 C6H4 (Z)-Hexa-1,5-diyne-3-ene 1A1C2v
1444 C6H5 phenyl 2A1C2v
1445 C6H5- phenyl anion 1A1C2v
1446 C6H6 Prismane   
1447 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1448 C6H6 Benzene 1A1gD6h
1449 C6H6 Benzvalene 1A1C2v
1450 C6H6 Dewar Benzene   
1451 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1452 C6H6 Trimethylenecycopropane 1A'D3h
1453 C6H7+ benzene, protonated 1A1C2v
1454 C6H8 (E)-hexa-1,3,5-triene 1AgCs
1455 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1456 C6H8 (Z)-hexa-1,3,5-triene 1A1C2v
1457 C6H8 (Z)-hexa-2,3,4-triene 1A1C2v
1458 C6H8 1,4-Cyclohexadiene 1AgC2v
1459 C6H8 3-Methylenecyclopentene 1AC1
1460 C6H8 Bicyclo[2.1.1]hex-2-ene 1A1C2v
1461 C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1AgD2h
1462 C6H8 Bicyclo[3.1.0]hex-2-ene 1AC1
1463 C6H10 1,3-Hexadiene, (E)- 1A'Cs
1464 C6H10 1,3-Hexadiene, (Z)- 1A'Cs
1465 C6H10 1,4-Hexadiene, (E)- 1AC1
1466 C6H10 1,4-Hexadiene, (Z)- 1AC1
1467 C6H10 1,5-Hexadiene 1AgC2
1468 C6H10 1-Butyne, 3,3-dimethyl- 1A1C3v
1469 C6H10 1-Hexyne 1A'Cs
1470 C6H10 2,4-Hexadiene, (E,E)- 1AgC2h
1471 C6H10 2,4-Hexadiene, (E,Z)- 1A'Cs
1472 C6H10 2,4-Hexadiene, (Z,Z)- 1A'Cs
1473 C6H10 2-Hexyne 1A'C1
1474 C6H10 3-Hexyne 1A1C2v
1475 C6H10 Cyclopentene, 1-methyl- 1AC1
1476 C6H10 Cyclopentene, 3-methyl- 1AC1
1477 C6H10 Cyclopentene, 4-methyl- 1AC1
1478 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1479 C6H12 (E)-3-methylpent-2-ene 1AC1
1480 C6H12 (E)-hex-3-ene 1AGCi
1481 C6H12 (Z)-3-methylpent-2-ene 1AC1
1482 C6H12 (Z)-hex-2-ene 1AC1
1483 C6H12 (Z)-hex-3-ene 1AC2
1484 C6H12 2,3-dimethylbut-1-ene 1A'C2
1485 C6H12 3-methylenepentane 1AC1
1486 C6H12 Cyclohexane 1A1gChair
1487 C6H12 Cyclopentane, methyl- 1AC1
1488 C6H12 Ethylcyclobutane 1AC1
1489 C6H12 hex-1-ene 1A'Cs
1490 C6H14 Butane, 2,2-dimethyl- 1A'C1
1491 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1492 C6H14 Hexane 1AgC2h
1493 C6H14 Pentane, 2-methyl- 1AC1
1494 C6H14 Pentane, 3-methyl- 1A'Cs
1495 C4N2 2-Butynedinitrile 1ΣgD∞h
1496 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1497 C4H2N2 Fumaronitrile 1AgC2h
1498 CH3N5 5-Aminotetrazole 1AC1
1499 C4H4N2 1,3-Diazine 1A1C2v
1500 C4H4N2 Pyrazine 1AgD2h
1501 C4H4N2 Pyridazine 1A1C2v
1502 C4H4N2 Succinonitrile 1AgC2h
1503 C2H4N4 1H-Tetrazole, 1-methyl- 1A'Cs
1504 C2H4N4 1H-Tetrazole, 5-methyl- 1A'C1
1505 C2H4N4 2H-Tetrazole, 2-methyl- 1AC1
1506 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1A'Cs
1507 C5H5N Pyridine 1A1C2v
1508 C6H6 Fulvene 1A1C2v
1509 C5H6N+ Pyridinium 1A1C2v
1510 C4H6N2 1H-Imidazole, 2-methyl- 1A'Cs
1511 C5H7N (E)-2-Pentenenitrile 1A'Cs
1512 C5H7N (E)-3-Pentenenitrile 1AC1
1513 C5H7N (Z)-2-Pentenenitrile 1AC1
1514 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1515 C5H9N 1,2,3,6-Tetrahydropyridine 1AC1
1516 C5H9N Butanenitrile, 2-methyl- 1AC1
1517 C5H9N Pentanenitrile 1A'Cs
1518 C5H9N Propanenitrile, 2,2-dimethyl- 1A1C1
1519 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1520 C5H11N Cyclopentanamine 1A'Cs
1521 C4H12N2 1,2-Butanediamine 1AC1
1522 C4H12N2 2-Methyl-1,2-propanediamine 1A'C1
1523 Na2CO3 Sodium Carbonate 1A1C2v
1524 MgSO4 Magnesium Sulfate 1A1C2v
1525 N2O4 Dinitrogen tetroxide 1AgD2d
1526 C3H2O3 vinylene carbonate   
1527 C2H2O4 Oxalic Acid 1AgC2h
1528 C2H3NO3 Oxamic acid 1A'H out
1529 C4H4O2 2-Oxetanone, 4-methylene- 1AC1
1530 C2H4N2O2 Oxalamide 1AgC2h
1531 C2H4N2S2 Ethanedithioamide 1AGC2h
1532 C2H4CO3 Ethylene carbonate 1A1C2v
1533 C2H4CO3 Ethylene carbonate 1AC2
1534 C3H4O2S 2H-Thiete-1,1-dioxide 1A'C1
1535 C3H4S3 1,3-Dithiolane-2-thione 1AC1
1536 C2H4O4 Formic acid dimer 1AGC2h
1537 C4H5NO 3-Methylisoxazole 1AC1
1538 C4H5NO Isoxazole, 5-methyl- 1AC1
1539 C4H5NS 4-Methylthiazole 1AC1
1540 C5H6O 2H-Pyran   
1541 C5H6O 2-methylfuran 1A'Cs
1542 C5H6O 3-Methylfuran 1A'Cs
1543 C5H6O Pentadienal   
1544 C5H6S Thiophene, 2-methyl- 1A'Cs
1545 C5H6S Thiophene, 3-methyl- 1A'Cs
1546 C4H6O2 γ–Butyrolactone 1AC1
1547 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1548 C4H6O2 Crotonic Acid 1A'Cs
1549 C4H6OS Dihydro-2-(3H)-thiophenone 1AC1
1550 C4H6OS Dihydro-3-(2H)-thiophenone 1AC1
1551 C4H6OS Vinyl sulfoxide 1A'Cs
1552 CH6N4S Carbonothioic dihydrazide 1AC2
1553 C2H6N2O2 (E)-Azodioxymethane 1AgC2h
1554 C2H6N2O2 Dimethylnitroamine 1AC1
1555 C3H6O3 1,3,5-Trioxane 1A1C1
1556 C3H6S3 1,3,5-Trithiane 1A1C3v
1557 C3H6S3 Carbonotrithioic acid, dimethyl ester 1A1C1
1558 C2H6O3S Sulfurous acid, dimethyl ester 1A'C1
1559 C4H7NO 2-Pyrrolidinone 1AC1
1560 C4H7NO Ethoxyacetonitrile 1A'Cs
1561 C4H7NO Methacrylamide 1AC1
1562 C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1A'C1
1563 C3H7ONO Propyl nitrite 1AC1
1564 CH3CH(CH3)ONO Isopropyl nitrite 1AC1
1565 CH3CH(NH2)COOH Alanine 1AC1
1566 CH3NHCH2COOH Sarcosine 1AC1
1567 NH2CH2CH2COOH β–alanine 1AC1
1568 NH2COOC2H5 Urethane 1AC1
1569 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1570 C5H8O Cyclopentanone 1AC2
1571 C5H8O Furan, 2,3-dihydro-5-methyl- 1AC1
1572 C5H8O Methyl cyclopropyl ketone 1A'Cs
1573 N(CH3)2CONH2 Urea, N,N-dimethyl- 1AC1
1574 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1575 NH2CONHC2H5 Urea, ethyl- 1AC1
1576 C4H8O2 1,3-Dioxolane, 2-methyl- 1AC1
1577 C4H8O2 1,4-Dioxane 1AgC2h
1578 C4H8O2 Ethene, 1,1-dimethoxy- 1A1C2v
1579 C4H8O2 Ethyl acetate 1A'Cs
1580 C4H8OS s-Ethyl thioacetate 1AC1
1581 C3H8O3 1,2,3-Propanetriol 1AC1
1582 C3H8O2S (Methylsulfonyl)ethane 1AC1
1583 C4H9NO Butanamide 1AC1
1584 C4H9NO Propanamide, 2-methyl- 1AC1
1585 C5H10O 2-Butanone, 3-methyl- 1AC1
1586 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1587 C5H10O 2-methylbutyraldehyde 1AC1
1588 C5H10O 2-Pentanone 1AC1
1589 C5H10O 3-Pentanone 1A1C2v
1590 C5H10O Cyclopentanol 1AC1
1591 C5H10O Oxetane, 3,3-dimethyl- 1A'Cs
1592 C5H10S 2H-Thiopyran, tetrahydro- 1A'Cs
1593 C5H10S 3-Ethylthio-1-propene 1A'C1
1594 C5H10S Cyclopentanethiol 1AC1
1595 C5H10S Thiophene, tetrahydro-2-methyl- 1AC1
1596 C5H10S Thiophene, tetrahydro-3-methyl- 1AC1
1597 C4H10O2 1,1-Dimethoxyethane 1A'Cs
1598 C4H10O2 1,3-Butanediol 1AC1
1599 C4H10O2 1,4-Butanediol 1AgC2h
1600 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1601 C4H10OS Diethyl sulfoxide 1AC1
1602 C4H10S2 1,4-Butanedithiol 1AgC2h
1603 C4H11NO Diethylhydroxylamine 1A'Cs
1604 C5H12O 1-Butanol, 2-methyl- 1AC1
1605 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1606 C5H12O 1-Pentanol 1A'Cs
1607 C5H12O 2-Butanol, 3-methyl- 1AC1
1608 C5H12O 2-Pentanol 1AC1
1609 C5H12O 3-Pentanol 1AC1
1610 C5H12O Butane, 1-methoxy- 1A'Cs
1611 C5H12O Propane, 1-ethoxy- 1A'Cs
1612 C5H12O Propane, 2-methoxy-2-methyl- 1A'C1
1613 C5H12S 1-Butanethiol, 2-methyl- 1AC1
1614 C5H12S 1-Butanethiol, 3-methyl- 1A'C1
1615 C5H12S 1-Pentanethiol 1A'C1
1616 C5H12S 1-Propanethiol, 2,2-dimethyl-   
1617 C5H12S 2-Butanethiol, 3-methyl- 1AC1
1618 C5H12S Butane, 1-(methylthio)- 1A'Cs
1619 C5H12S Ethyl propyl sulfide 1A'Cs
1620 C5H12S Propane, 2-(ethylthio)- 1A'C1
1621 C5H12S Propane, 2-methyl-2-(methylthio)- 1A'C1
1622 C4F2 difluorobutadiyne   
1623 ClCOClCO Oxalyl chloride 1AGC2h
1624 CF3CN Acetonitrile, trifluoro- 1A1C3v
1625 B2F4 Diboron tetrafluoride 1A1D2d
1626 B2Cl4 Diboron tetrachloride 1A1D2
1627 C2F4 Tetrafluoroethylene 1AgD2h
1628 C2ClF3 Ethene, chlorotrifluoro-   
1629 CF2CCl2 difluorodichloroethylene 1A1C2v
1630 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1631 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1632 C2Cl4 Tetrachloroethylene 1AgD2h
1633 C2Br4 tetrabromoethene   
1634 CF3OF Trifluoromethylhypofluorite 1A'Cs
1635 SiF5- silicon pentafluoride anion   
1636 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1637 PF5 Phosphorus pentafluoride 1A1'D3h
1638 AsF5 Arsenic pentafluoride 1A1'D3h
1639 PCl5 Phosphorus pentachloride 1A1'C4v
1640 SF5 Sulfur pentafluoride 2A1C4v
1641 SF5+ pentafluoro sulfur cation 1A1'D3h
1642 BrF5 bromine pentafluoride 1A1C4v
1643 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1644 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1645 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1646 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1647 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1648 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1649 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1650 C4H3ClO Furan, 2-chloro 1A'Cs
1651 C4H3ClO Furan,3-chloro 1A'Cs
1652 C3H5ClO2 Carbonochloridic acid, ethyl ester 1AC1
1653 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
1654 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
1655 C4H8Cl2 Butane, 1,2-dichloro- 1AC1
1656 C4H8Cl2 Butane, 1,3-dichloro- 1AC1
1657 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1AgCi
1658 C4H9ClO 1-Chloro-2-ethoxyethane 1A'Cs
1659 C5H11Cl Pentane, 1-chloro- 1A'Cs
1660 C4H8O2 Butanoic acid 1AC1
1661 C7H7 cycloheptatrienyl radical 2A2C2v
1662 C7H7+ cycloheptatrienyl cation 1A1'D7h
1663 C7H12 Norbornane 1A1C2v
1664 C7H14 cycloheptane 1AC2
1665 CH(CN)3 tricyanomethane   
1666 HN=C=C(CN)2 Dicyanoketenimine   
1667 C6H5NH2 aniline 1A'Cs
1668 C4H2O3 Maleic Anhydride 1A1C2v
1669 C5H4O2 furfural 1A'OCCO cis
1670 C5H4O2 furfural 1A'OCCO trans
1671 C6H5OH phenol 1A'Cs
1672 C6H6O 2,5-Cyclohexadienone 1A1C2v
1673 HO2CCHNH2CH2OH Serine 1AC1
1674 C5H8O2 Acetylacetone 1AC2
1675 C7H10 Norbornene   
1676 C6H12O Oxepane   
1677 F2CCCF2 tetrafluoroallene   
1678 CF3COO- trifluoro acetate anion 1A'Cs
1679 PF6 Hexafluorophosphate neutral 2B2C2v
1680 PF6- Hexafluorophosphate ion 1A1GOh
1681 SF6 Sulfur Hexafluoride 1A1GOh
1682 SF5Cl sulfur chloropentafluoride 1A1C4v
1683 CF3CHF2 pentafluoroethane 1A'Cs
1684 C6H5Cl chlorobenzene 1A1C2v
1685 C8H6 Calicene 1A1C2v
1686 C6H5CHCH2 Styrene 1A'Cs
1687 C8H8 cubane 1A1GOh
1688 S4N4 Tetrasulfur tetranitride   
1689 C6H5CHO benzaldehyde 1A'Cs
1690 C5H9NO2 Proline 1AC1
1691 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1692 C4F4 tetrafluorcyclobutadiene 1AGC2h
1693 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1694 C2F6 hexafluoroethane 1A1gD3d
1695 C2Cl6 hexachloroethane 1A1gD3d
1696 C6H4F2 1,4-difluorobenzene 1AgD2h
1697 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1698 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1699 C6H4Cl2 1,4-dichlorobenzene   
1700 C6H5NO nitrosobenzene 1A'Cs
1701 C9H12 n-propyl benzene 1A'Cs
1702 C(CN)4 tetracyanomethane 1A1Td
1703 C3H3N3O3 cyanuric acid 1A1'D3h
1704 C6H5NO2 Nitrobenzene 1A1C2v
1705 C3F6 hexafluoropropene   
1706 C8H18O 1-Octanol   
1707 C10H8 Azulene 1A1C2v
1708 C10H8 naphthalene 1AgD2h
1709 C10H10 bullvalene   
1710 C10H22 Decane 1AGC2h
1711 C4F6 perfluorobutadiene 1AgC2h
1712 C4F6 perfluorobutadiene 1AC2
1713 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1714 B12H12-- Dodecahydrododecaborate(2-)   
1715 C12H8 biphenylene 1AgD2h
1716 S2F10 disulphur decafluoride   
1717 C13H10 Fluorene   
1718 C14H14 Bibenzyl 1AC2
1719 C6H5COC6H5 benzophenone 1AC2
1720 C19H16 Triphenylmethane 1AC3
1721 C24H12 Coronene 1A1GD6h
1722 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 H3+ hydrogen trimer cation h3+  
4 He- Helium atom anion he-  
5 HeH Helium hydride heh  
6 K Potassium atom k  
7 K- Potassium atom anion k-  
8 K+ Potassium atom cation k+  
9 Cu Copper atom cu  
10 Cu- Copper atom anion cu-  
11 Cu+ Copper atom cation cu+  
12 LiH- lithium hydride anion lih-  
13 NaH- sodium hydride anion nah-  
14 KH Potassium hydride kh  
15 KH+ Potassium hydrogen cation kh+  
16 CuH Copper monohydride cuh  
17 Be- Beryllium atom anion be-  
18 Ca Calcium atom ca  
19 Ca- Calcium atom anion ca-  
20 Ca+ Calcium atom cation ca+  
21 Zn Zinc atom zn  
22 Zn- Zinc atom anion zn-  
23 Zn+ Zinc atom cation zn+  
24 BeH- berylium monohydride anion beh-  
25 BeH+ beryllium monohydride cation beh+  
26 MgH- magnesium monohydride anion mgh-  
27 MgH+ magnesium monohydride cation mgh+  
28 CaH Calcium monohydride cah  
29 CaH+ Calcium monohydride cation cah+  
30 ZnH Zinc monohydride znh  
31 CaH2 Calcium Hydride cah2  
32 ZnH2 Zinc hydride znh2  
33 B- Boron atom anion b-  
34 BH- boron monohydride anion bh-  
35 BH+ boron monohydride cation bh+  
36 AlH- aluminum monohydride anion alh-  
37 AlH+ aluminum monohydride cation alh+  
38 AlH2- aluminum dihydride anion alh2-  
39 AlH2+ aluminum dihydride cation alh2+  
40 BH3- boron trihydride anion bh3-  
41 AlH4- Aluminum tetrahydride anion alh4-  
42 C- Carbon atom anion c-  
43 Ti Titanium atom ti  
44 Ti- Titanium atom anion ti-  
45 Ti+ Titanium atom cation ti+  
46 Sn Tin atom sn  
47 Sn+ Tin cation sn+  
48 CH- methylidyne anion ch-  
49 CH+ Methylidyne cation ch+  
50 SiH2- silicon dihydride anion sih2-  
51 SiH2+ silicon dihydride cation sih2+  
52 SiH3- Silyl anion sih3-  
53 CH4+ Methane cation ch4+  
54 SiH4+ Silane cation sih4+  
55 SnH4 Stannane snh4  
56 Sb Antimony atom sb  
57 NH- Imidogen anion nh-  
58 NH+ imidogen cation nh+  
59 PH- phosphorus monohydride anion ph-  
60 PH+ phosphorus monohydride cation ph+  
61 SbH Antimony monohydride sbh  
62 NH2- amino anion nh2-  
63 PH2- Phosphino anion ph2-  
64 PH2+ Phosphino cation ph2+  
65 SbH3 Stibine sbh3  
66 Cr Chromium atom cr  
67 Te Tellurium atom te  
68 Te+ Tellurium atom cation te+  
69 TeH Telluryl radical teh  
70 H2Te Hydrogen Telluride h2te  
71 Mn Manganese atom mn  
72 I Iodine atom iodine  
73 I- Iodine atom anion iodine-  
74 I+ Iodine atom cation iodine+  
75 HI Hydrogen iodide hi  
76 HI+ Hydrogen iodide cation hi+  
77 H2F+ dihydrogen fluoride cation h2f+  
78 H2I+ Iodonium h2i+  
79 Fe Iron atom fe  
80 Xe Xenon atom xe  
81 NeH+ neon hydrogen cation neh+  
82 XeH+ Xenon, protonated xeh+  
83 Co Cobalt atom cobalt  
84 Ni Nickel atom ni  
85 Li2- lithium diatomic anion li2-  
86 Li2+ lithium diatomic cation li2+  
87 NaLi- lithium sodium anion lina-  
88 NaLi+ lithium sodium cation lina+  
89 LiK Lithium Potassium lik  
90 NaK Sodium Potassium nak  
91 NaK+ Sodium Potassium diatomic cation nak+  
92 K2 Potassium diatomic k2  
93 Cu2 Copper diatomic cu2  
94 Be2- Beryllium diatomic anion be2-  
95 Be2+ Beryllium diatomic cation be2+  
96 Mg2- magnesium diatomic anion mg2-  
97 Mg2+ magnesium diatomic cation mg2+  
98 Ca2 Calcium diatomic ca2  
99 B2- Boron diatomic anion b2-  
100 Al2- aluminum diatomic anion al2-  
101 Al2+ aluminum diatomic cation al2+  
102 CaC Calcium monocarbide cac  
103 BC- boron monocarbide anion bc-  
104 BC+ boron monocarbide cation bc+  
105 C2- carbon diatomic anion c2-  
106 SiC- silicon monocarbide anion sic-  
107 SiC+ silicon monocarbide cation sic+  
108 Si2- silcon diatomic anion si2-  
109 Si2+ silcon diatomic cation si2+  
110 C2H+ Ethynyl cation c2h+  
111 ZnCH2 Zinc methylene znch2  
112 CCH2 vinylidene vinylidene  
113 CuCH3 monomethyl copper cuch3  
114 ZnCH3 Zinc monomethyl znch3  
115 CH3CH methylmethylene ch3ch  
116 CH2SiH2 silaethylene ch2sih2  
117 C2H5+ Ethyl cation c2h5+  
118 BeN- Beryllium mononitride anion ben-  
119 BN- boron nitride anion bn-  
120 AlN- aluminum mononitride anion aln-  
121 AlN+ aluminum mononitride cation aln+  
122 BN+ boron nitride cation bn+  
123 AlN Aluminum nitride aln  
124 CN+ Cyano cation cn+  
125 CP- carbon monophosphide anion cp-  
126 CP+ carbon monophosphide cation cp+  
127 SiN- silicon mononitride anion sin-  
128 SiN+ silicon mononitride cation sin+  
129 SiP- Silicon monophosphide anion sip-  
130 SiP+ Silicon monophosphide cation sip+  
131 TiN Titanium mononitride tin  
132 PN- phosphorus nitride anion pn-  
133 PN+ phosphorus nitride cation pn+  
134 P2- phosphorus diatomic anion p2-  
135 P2+ phosphorus diatomic cation p2+  
136 SbN Antimony nitride sbn  
137 HNB hydrogen nitrogen boron hnb  
138 HCN- Hydrogen cyanide anion hcn-  
139 NNH Dinitrogen monohydride nnh  
140 HPO+ Hydrogen phosphorus oxide cation hpo+  
141 H2CN+ hydrocyanonium cation h2cn+  
142 CH3NH3+ protonated methylamine ch3nh3+  
143 LiO- lithium oxide anion lio-  
144 LiO+ lithium oxide cation lio+  
145 NaO- sodium oxide anion nao-  
146 NaO+ sodium oxide cation nao+  
147 KO Potassium monoxide ko  
148 KO+ Potassium monoxide cation ko+  
149 CuO Copper Monoxide cuo  
150 BeO- Beryllium monoxide anion beo-  
151 MgO- magnesium oxide anion mgo-  
152 MgO+ magnesium oxide cation mgo+  
153 CaO Calcium monoxide cao  
154 MgS- magnesium sulfide anion mgs-  
155 MgS+ magnesium sulfide cation mgs+  
156 CaS Calcium sulfide cas  
157 ZnO zinc monoxide zno  
158 BeS- Beryllium monosulfide anion bes-  
159 BeS+ Beryllium monosulfide cation bes+  
160 BO- boron monoxide anion bo-  
161 AlO- Aluminum monoxide anion alo-  
162 AlO+ aluminum monoxide cation alo+  
163 BS- boron monosulfide anion bs-  
164 BS+ boron monosulfide cation bs+  
165 AlS- aluminum monosulfide anion als-  
166 AlS+ aluminum monosulfide cation als+  
167 BO+ boron monoxide cation bo+  
168 CS- carbon monosulfide anion cs-  
169 CS+ carbon monosulfide cation cs+  
170 SiO- silicon monoxide anion sio-  
171 SiO+ silicon monoxide cation sio+  
172 SiS- silicon monosulfide anion sis-  
173 SiS+ silicon monosulfide cation sis+  
174 CSe- Carbon monoselenide anion cse-  
175 CSe+ Carbon monoselenide cation cse+  
176 NS+ nitrogen sulfide cation ns+  
177 PO- phosphorus monoxide anion po-  
178 PO+ phosphorus monoxide cation po+  
179 PS- phosphorus monosulfide anion ps-  
180 PS+ phosphorus monosulfide cation ps+  
181 SO- sulfur monoxide anion so-  
182 S2- sulfur diatomic anion s2-  
183 S2+ sulfur diatomic cation s2+  
184 SeO- selenium monoxide anion seo-  
185 SeO+ selenium monoxide cation seo+  
186 SeS- selenium monosulfide anion ses-  
187 SeS+ selenium monosulfide cation ses+  
188 TeO Tellurium monoxide teo  
189 Se2- selenium diatomic anion se2-  
190 Se2+ selenium diatomic cation se2+  
191 Te2 Tellurium diatomic te2  
192 KOH Potassium hydroxide koh  
193 CaOH Calcium monohydroxide caoh  
194 HCS Thioformyl radical hcs  
195 HCS- Thioformyl anion hcs-  
196 HCS+ Thioformyl cation hcs+  
197 HNO- Nitrosyl hydride anion hno-  
198 HO2- Hydroperoxy anion ho2-  
199 H2ONH3 Water Ammonia Dimer h2onh3  
200 LiCl- lithium chloride anion licl-  
201 LiCl+ lithium chloride cation licl+  
202 NaF- sodium fluoride anion naf-  
203 KF Potassium Fluoride kf  
204 NaCl- sodium chloride anion nacl-  
205 NaCl+ sodium chloride cation nacl+  
206 KCl Potassium Chloride kcl  
207 CuF Copper monofluoride cuf  
208 LiBr- lithium bromide anion libr-  
209 LiBr+ lithium bromide cation libr+  
210 CuCl Copper monochloride cucl  
211 NaBr Sodium Bromide nabr  
212 NaBr- sodium bromide anion nabr-  
213 NaBr+ sodium bromide cation nabr+  
214 KBr Potassium Bromide kbr  
215 LiI Lithium Iodide lii  
216 NaI Sodium Iodide nai  
217 KI Potassium Iodide ki  
218 LiF- lithium fluoride anion lif-  
219 BeF+ Beryllium monofluoride cation bef+  
220 MgF- magnesium fluoride anion mgf-  
221 CaF Calcium monofluoride caf  
222 MgCl- magnesium monochloride anion mgcl-  
223 MgCl+ magnesium monochloride cation mgcl+  
224 CaCl calcium monochloride cacl  
225 ZnF- Zinc monofluoride anion znf-  
226 ZnF+ Zinc monofluoride cation znf+  
227 ZnCl Zinc monochloride zncl  
228 CaBr Calcium monobromide cabr  
229 BeCl- beryllium monochloride anion becl-  
230 BeCl+ beryllium monochloride cation becl+  
231 BF- Boron monofluoride anion bf-  
232 BF+ Boron monofluoride cation bf+  
233 AlF- Aluminum monofluoride anion alf-  
234 AlF+ Aluminum monofluoride cation alf+  
235 BCl- boron monochloride anion bcl-  
236 BCl+ boron monochloride cation bcl+  
237 AlCl- aluminum monochloride anion alcl-  
238 AlCl+ aluminum monochloride cation alcl+  
239 AlI Aluminum monoiodide ali  
240 CF- carbon monofluoride anion cf-  
241 CF+ carbon monofluoride cation cf+  
242 CCl- carbon monochloride anion ccl-  
243 CCl+ carbon monochloride cation ccl+  
244 SiCl- silicon monochloride anion sicl-  
245 SiCl+ silicon monochloride cation sicl+  
246 NF- nitrogen monofluorine anion nf-  
247 NF+ nitrogen monofluoirde cation nf+  
248 NCl- nitrogen monochloride anion ncl-  
249 NCl+ nitrogen monochloride cation ncl+  
250 PF- phosphorus monofluoride anion pf-  
251 PF+ phosphorus monofluoride cation pf+  
252 PCl- phosphorus monochloride anion pcl-  
253 PCl+ phosphorus monochloride cation pcl+  
254 SbF Antimony monofluoride sbf  
255 SbCl Antimony monochloride sbcl  
256 FO- flourine oxide anion fo-  
257 FO+ fluorine monoxide cation fo+  
258 ClO- chlorine monoxide anion clo-  
259 SF- sulfur monofluoride anion sf-  
260 SCl- sulfur monochloride anion scl-  
261 IO Iodine monoxide io  
262 ClF- clorine monofluoride anion clf-  
263 BrF- bromine fluoride anion brf-  
264 BrF+ bromine fluoride cation brf+  
265 BrCl- bromine chloride anion brcl-  
266 BrCl+ bromine chloride cation brcl+  
267 IF Iodine monofluoride if  
268 ICl Iodine monochloride icl  
269 IBr Iodine monobromide ibr  
270 I2 Iodine diatomic i2  
271 I2+ Iodine diatomic cation i2+  
272 HOI Hypoiodous acid hoi  
273 FHF Hydrogen difluoride fhf  
274 NH2F monofluoroamine nh2f  
275 CH3I methyl iodide ch3i  
276 SiH3I Silyl Iodide sih3i  
277 C3+ carbon trimer cation c3+  
278 C3H3- Propargyl anion c3h3-  
279 C3H3+ cyclopropenyl cation cpr+  
280 C3H3+ Propargyl cation c3h3+  
281 Zn(CH3)2 dimethyl zinc dmz  
282 KCN Potassium cyanide kcn  
283 CuCN Copper cyanide cucn  
284 N3- azide anion n3-  
285 HCNN diazomethyl radical hcnn  
286 CH2N2 diazirine ch2n2  
287 CH2NN diazomethane ch2nn  
288 CH3NC methyl isocyanide ch3nc  
289 NHCHNH2 aminomethanimine cn2h4  
290 CH2CHNH2 aminoethene aminoethene  
291 CH2NCH3 N-methylmethanimine nmm  
292 NH2BHNH2 diaminoborane nh2bhnh2  
293 NH2CH2NH3+ diaminoethane, protonated pdam  
294 CNO- fulminate cno-  
295 NCO- cyanate nco-  
296 SCN thiocyanato radical scn  
297 SCN- thiocyanide anion scn-  
298 N2O+ Nitrous oxide cation n2o+  
299 OCS+ Carbonyl sulfide cation cos+  
300 CS2+ Carbon disulfide cation cs2+  
301 SCTe Carbon sulfide Telluride scte  
302 NO2- Nitrogen dioxide anion no2-  
303 PO2- Phosphorus dioxide anion po2-  
304 PO2+ Phosphorus dioxide cation po2+  
305 O3- Ozone anion o3-  
306 O3+ Ozone cation o3+  
307 SO2- Sulfur dioxide anion so2-  
308 SO2+ Sulfur dioxide cation so2+  
309 TeO2 Tellurium Dioxide teo2  
310 CS2H+ Carbon disulfide, protonated cs2h+  
311 HOCN cyanic acid hocn  
312 HCO2- formate anion hco2-  
313 HNNO nitrosoazane hnno  
314 HOCO+ Hydrocarboxyl cation hoco+  
315 HNO2+ nitrous acid cation hno2+  
316 CH2CO+ Ketene cation ch2co+  
317 HCCOH ethynol hccoh  
318 CH2O2 Dioxirane diox  
319 CH3CO Acetyl radical ch3co  
320 CH3CO- Acetyl anion ch3co-  
321 CH3CO+ acetyl cation ch3co+  
322 CH3OO methylperoxy radical ch3oo  
323 CH3OO- methylperoxy anion ch3oo-  
324 CH3OO+ methylperoxy cation ch3oo+  
325 CH2CHOH ethenol ch2choh  
326 NH3CHO+ Formamide, N-Protonated nh3cho+  
327 CH3OOH Methyl peroxide ch3ooh  
328 H2OH2CO water formaldehyde dimer h2oh2co  
329 CH3OHH2O methanol water dimer ch3ohh2o  
330 H2OCH3OH water methanol dimer h2och3oh  
331 ZnF2 Zinc difluoride znf2  
332 FCN Cyanogen fluoride fcn  
333 ICN Cyanogen iodide icn  
334 MgCl2 Magnesium dichloride mgcl2  
335 CaCl2 Calcium Chloride cacl2  
336 ZnCl2 Zinc dichloride zncl2  
337 CaBr2 Calcium dibromide cabr2  
338 CaF2 Calcium difluoride caf2  
339 INO Nitrosyl iodide ino  
340 CF2- Difluoromethylene anion cf2-  
341 CF2+ Difluoromethylene cation cf2+  
342 CCl2+ dichloromethylene cation ccl2+  
343 ClOO+ chloroperoxy cation cloo+  
344 OClO+ Chlorine dioxide cation oclo+  
345 NF2+ Difluoroamino cation nf2+  
346 SF2+ sulfur difluoride cation sf2+  
347 I3- triiodide i3-  
348 HCCF+ fluoroacetylene cation hccf+  
349 HFCO formyl fluoride hfco  
350 CH2FCl fluorochloromethane ch2fcl  
351 CH2FI fluoroiodomethane ch2fi  
352 CH2ClI chloroiodomethane ch2cli  
353 CH2BrI bromoiodomethane ch2bri  
354 CH2I2 Diiodomethane ch2i2  
355 CH2CHF+ fluoroethene cation ch2chf+  
356 C2H3Br vinyl bromide c2h3br  
357 C2H3I Vinyl iodide c2h3i  
358 CH3OCl methyl hypochlorite ch3ocl  
359 C2H5F fluoroethane c2h5f  
360 CH3SiFH2 fluoromethylsilane ch3sifh2  
361 C2H5I Ethyl iodide c2h5i  
362 XeF2 Xenon difluoride xef2  
363 C4+ Carbon tetramer cation c4+  
364 B(CH3)3 trimethylborane bme3  
365 Al(CH3)3 trimethyl aluminum tma  
366 SiH(CH3)3 trimethylsilane trimsi  
367 C2N2+ Cyanogen cation c2n2+  
368 HCCCN Cyanoacetylene hcccn  
369 C3H7N Azetidine azet  
370 CH3NHNHCH3 dimethyl hydrazine dmh  
371 Li2O2 dilithium dioxide li2o2  
372 Na2O2 disodium dioxide na2o2  
373 K2O2 dipotassium dioxide k2o2  
374 CO3 Carbon trioxide co3  
375 CO3-- carbonate co3--  
376 NO3 Nitrogen trioxide no3  
377 SO3- Sulfur trioxide anion so3-  
378 SO3+ Sulfur trioxide cation so3+  
379 TeO3 Tellurium trioxide teo3  
380 HCO3- bicarbonate anion hco3-  
381 C2H2CO cyclopropenone c2h2co  
382 HCCCHO 2-propynal hcccho  
383 C2H2O2+ Ethanedial cation c2h2o2+  
384 H2CS3 thiocarbonic acid h2cs3  
385 CH3COO- acetate anion ch3coo-  
386 H3BO3 Boric acid h3bo3  
387 C3H4O 2-Propyn-1-ol c107197  
388 C3H4O allenol c9000071  
389 C3H4O Methylketene c6004440  
390 NH2CONH2+ Urea cation urea+  
391 C2H4O2 1,3-dioxetane c2h4o2  
392 CHOCH2OH hydroxy acetaldehyde haa  
393 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
394 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
395 HCOOHH2O Formic acid water dimer hcoohh2o  
396 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
397 C2H5OO ethylperoxy radical c2h5oo  
398 CH3OOCH3 dimethylperoxide dmp  
399 CH3COHCH3+ acetone, protonated acetoneh+  
400 H2OCH3OCH3 water dimethylether dimer h2och3och3  
401 Na2F2 Sodium Fluoride Dimer na2f2  
402 C2F2 difluoroacetylene c2f2  
403 C2Cl2+ dichloroacetylene cation c2cl2+  
404 AlBr3 Aluminum Bromide albr3  
405 ClO3 Chlorine trioxide clo3  
406 ClO3- chlorate anion clo3-  
407 BrO3- Bromate anion bro3-  
408 CCl3 Trichloromethyl radical ccl3  
409 CCl3- Trichloromethyl anion ccl3-  
410 CCl3+ Trichloromethyl cation ccl3+  
411 SiCl3 trichlorosilyl radical sicl3  
412 SiCl3+ trichlorosilyl cation sicl3+  
413 FSSF Difluorodisulfane fssf  
414 S2F2 Thio-thionyl fluoride s2f2  
415 SOCl2 thionyl chloride socl2  
416 NF3+ Nitrogen trifluoride cation nf3+  
417 SbF3 Antimony Trifluoride sbf3  
418 SbCl3 Antimony Trichloride sbcl3  
419 AsBr3 Arsenic tribromide asbr3  
420 NI3 Nitrogen triiodide ni3  
421 PI3 Phosphorus triiodide pi3  
422 ClSSCl Disulfur dichloride s2cl2  
423 IF3 iodone trifluoride if3  
424 CHF2Cl difluorochloromethane chf2cl  
425 CHFCl2 fluorodichloromethane chfcl2  
426 CHF2I difluoroiodomethane chf2i  
427 CHFClI fluorochloroiodomethane chfcli  
428 CHCl2I dichloroiodomethane chcl2i  
429 CHI3 Iodoform chi3  
430 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
431 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
432 C2H2Br2 1,1-dibromoethene c2h2br2  
433 CH2FCHO Fluoroacetaldehyde ch2fcho  
434 CH2ClCHO chloroacetaldehyde ch2clcho  
435 CH2CFCH3 2-fluoropropene 2fpro  
436 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
437 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
438 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
439 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
440 CH3CH2CH2Br n-propyl bromide prbr  
441 CH3CHBrCH3 i-propyl bromide iprbr  
442 C3H9O+ trimethyl oxonium cation c3h9o+  
443 C5H5- cylopentadienyl anion c5h5-  
444 C5H7 1,3-pentadienyl radical pdyl  
445 CH3CCCH2CH3 2-Pentyne 2pentyne  
446 CH2CHCH2CH2CH3 1-pentene pentene  
447 Si(CH3)4 tetramethylsilane tms  
448 N2O3 Dinitrogen trioxide n2o3  
449 C2H3N3 1H-1,2,4-Triazole c288880  
450 C4H5N 2H-pyrrole pyrrole2  
451 C4H5N 3H-pyrrole pyrrole3  
452 CH2CHCH2CN Allylcyanide ch2chch2cn  
453 C3O2+ Carbon suboxide cation c3o2+  
454 CaCO3 Calcium Carbonate caco3  
455 PO4--- phosphate po4---  
456 SO4-- sulfate so4--  
457 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
458 CH3C(O)OO acetyl peroxy radical ch3coo2  
459 C4H4O+ Furan cation furan+  
460 C3H4O2 propanedial propanedial  
461 C3H4O2 propenalol propenalol  
462 C2H4O3 trioxolane124 triox  
463 C4H6O cis-2-butenal butenal2c  
464 C4H6O Furan, 2,5-dihydro- furan25h  
465 CH3SSSCH3 dimethyl trisulfide c2h6s3  
466 C3H7NO dimethylformamide dmf  
467 C4H8O Furan, tetrahydro- thf  
468 CH3COCH2CH3 2-Butanone buta2one  
469 C3H8O2 1,3-Propanediol c504632  
470 C3H8O2 Methane, dimethoxy- c109875  
471 C4H10O+ 1-Butanol cation butanol1+  
472 ClONO2 Chlorine nitrate clono2  
473 TiCl4 Titanium tetrachloride ticl4  
474 ClO4- perchlorate anion clo4-  
475 BF4- tetrafluoroboron anion bf4-  
476 CCl4+ Carbon tetrachloride cation ccl4+  
477 CF3I trifluoroiodomethane cf3i  
478 CCl3I trichloroiodomethane ccl3i  
479 CFClBrI fluorochlorobromoiodomethane cfclbri  
480 CF2I2 difluorodiiodomethane cf2i2  
481 CCl2I2 dichlorodiiodomethane ccl2i2  
482 CBr3I tribromoiododmethane cbr3i  
483 CI4 tetraiodomethane ci4  
484 SiI4 silicon tetraiodide sii4  
485 C2HF3 Trifluoroethylene c2hf3  
486 C2HF3+ Trifluoroethylene cation c2hf3+  
487 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
488 CHClCCHCl 1,3-dichloroallene chclcchcl  
489 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
490 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
491 NH3BCl3 Amminetrichloroboron nh3bcl3  
492 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
493 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
494 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
495 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
496 C4H9F 1-fluorobutane butaf1  
497 CH3CHFCH2CH3 2-fluorobutane butaf2  
498 XeF4 Xenon tetrafluoride xef4  
499 C6H4 Benzyne benzyne  
500 C6H6 2,4-Hexadiyne hexadiyne  
501 C6H6 3,4-Dimethylenecyclobutene cb34m  
502 C6H6+ Benzene cation c6h6+  
503 C6H8 1,3-Cyclohexadiene cyhexadiene13  
504 C6H10 cyclohexene cyclohexene  
505 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
506 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
507 C6H12 (E)-2-Hexene e2hexene  
508 C6H12 2,3-dimethyl-but-2-ene tmeet  
509 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
510 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
511 C2H2N4 sym-tetrazine ttz  
512 C3H3N3 1,3,5-Triazine triazine135  
513 C5H5N E-2,4-pentadienenitrile bdcn  
514 B3N3H6 borazine borazine  
515 C5H7N Cyclobutanecarbonitrile c4426113  
516 C5H11N Piperidine piper  
517 Li2CO3 Lithium Carbonate li2co3  
518 C2O4-- oxalate anion c2o4  
519 C4H4O2 2(5H)-Furanone furanone  
520 C2H5NO3 Nitric acid, ethyl ester c625581  
521 C4H6O2 2,3-Butanedione c431038  
522 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
523 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
524 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
525 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
526 HCONH2CN2H4 formamide aminomethanimine dimer d13  
527 C4H8O2 1,3-Dioxane dioxan13  
528 C5H10O Pentanal pal  
529 C5H12S 2-Butanethiol, 2-methyl- c1679090  
530 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
531 C2F4+ Tetrafluoroethylene cation c2f4+  
532 C2FCl3 fluorotrichloroethene c2fcl3  
533 SbCl5 Antimony pentachloride sbcl5  
534 ClF5 chlorinepentafluoride clf5  
535 IF5 pentafluoroiodine if5  
536 CF3CHO trifluoroacetaldehyde cf3cho  
537 CCl3CHO trichloroacetaldehyde ccl3cho  
538 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
539 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
540 CF3COOH trifluoroacetic acid cf3cooh  
541 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
542 C6H5CH2 benzyl radical benzyl  
543 C6H5CH3 toluene toluene  
544 C7H8 cycloheptatriene cht  
545 C7H8 Norbornadiene norbor  
546 C7H8 Quadricyclane qucy  
547 C7H16 2-methylhexane 2mhex  
548 C7H16 3-methylhexane hex3m  
549 C7H16 heptane heptane  
550 C6H7N 2-Methylpyridine mp  
551 C6H13N 2-Methylpiperidine pip2m  
552 C6H13N cyclohexanamine cham  
553 C6H15N triethylamine tea  
554 N2O5 Dinitrogen pentoxide n2o5  
555 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
556 C6H5O phenoxy radical phenoxy  
557 C5H5NO 2(1H)-Pyridinone c72762006  
558 C5H5NO 2(3H)-Pyridinone c9000048  
559 C5H5NO 2(5H)-Pyridinone c9000037  
560 C5H5NO 2-Pyridinol c109104  
561 C5H5NO 3(2H)-Pyridinone c9000004  
562 C5H5NO 3(4H)-Pyridinone c9000026  
563 C5H5NO 3(6H)-Pyridinone c9000015  
564 C5H5NO 3-Pyridinol c109002  
565 C5H5NO 4(1H)-Pryidinone c9000060  
566 C5H5NO 4(3H)-Pryidinone c9000059  
567 C5H5NO 4-Pyridinol c626642  
568 C6H6O 2,4-Cyclohexadienone c24599573  
569 C6H5SH Benzenethiol phsh  
570 C4H8O2S Sulfolane sulfolane  
571 CH(C2H3)3 trivinyl methane tvm  
572 C6H10O cyclohexanone chexo  
573 C6H12O hexanal c6h12o  
574 C3H7OC3H7 di-n-propyl ether propr  
575 CF3COF trifluoroacetyl fluoride cf3cof  
576 CF3COCl trifluoroacetyl chloride cf3cocl  
577 SeF6 Selenium hexafluoride sef6  
578 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
579 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
580 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
581 CCl3CHCl2 pentachloroethane ccl3chcl2  
582 C6H5F Fluorobenzene bzf  
583 C6H5Br bromobenzene bzbr  
584 C6H5CCH phenylacetylene phac  
585 C8H6 benzocyclobutadiene bcbd  
586 C8H6 Pentalene pentalene  
587 C8H8 cyclooctatetraene cot  
588 C6H5CH2CH3 Ethylbenzene etbz  
589 CH3C6H4CH3 meta-xylene mxylene  
590 CH3C6H4CH3 paraxylene pxylene  
591 C8H14 Bicyclo[2.2.2]octane bico222  
592 C8H16 cyclooctane cyclooct  
593 (CH3)3CC(CH3)3 tetramethylbutane tmb  
594 C8H18 Octane c8h18  
595 C6H5CN phenyl cyanide phcn  
596 C6H12N2 Triethylenediamine ted  
597 C4O4-- squarate dianion c4o4--  
598 S8 Octasulfur s8  
599 C6H4O2 parabenzoquinone pbq  
600 C4H4N2O2 Uracil uracil  
601 C6H5OCH3 Anisole anisole  
602 C6H12O2 Methyl pivalate c598981  
603 C6H12O2 Hexanoic acid hexa  
604 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
605 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
606 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
607 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
608 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
609 IF7 Iodine heptafluoride if7  
610 C6H4F2 metadifluorobenzene mdfb  
611 C6H4F2 orthodifluorobenzene odfb  
612 C9H8 Indene indene  
613 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
614 C9H20 Nonane nonane  
615 C5H4N4 purine purine  
616 C8H7N Indole indole  
617 C6H5COOH benzoic acid benzo  
618 CH3COC6H5 acetophenone acph  
619 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
620 C6H3F3 Benzene trifluoride 123 bzf3a  
621 C10H16 adamantane adamantane  
622 C6N4 Tetracyanoethylene tcne  
623 C6N4- tetracyanoethylene anion tcne-  
624 C3F8 perfluoropropane c3f8  
625 Fe(CO)5 Iron pentacarbonyl ipc  
626 Fe(C5H5)2 ferrocene fecp2  
627 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
628 C12H8 Acenaphthylene acenaph  
629 C12H10 biphenyl biphenyl  
630 C12H10 Heptalene heptalene  
631 C6H12O6 Inositol inositol  
632 C6F6 hexafluorobenzene c6f6  
633 C14H10 Anthracene anth  
634 C14H10 Phenanthrene phenanthrene  
635 C12H10N2 azobenzene azobenzene  
636 C16H10 Pyrene pyrene  
637 C18H12 Tetracene tetracene