National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.F.1. (I.A.4.)

List of which calculations are completed at HSEh1PBE /3-21G*

Jump to calculations not yet done
count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H2 Hydrogen diatomic 1ΣgD∞h
4 H2- hydrogen diatomic anion 2Σu+D∞h
5 H2+ Hydrogen cation 2Σg+D∞h
6 He Helium atom 1SKh
7 He Helium atom   
8 He+ Helium atom cation 2SKh
9 HeH+ Helium hydride cation 1ΣC∞v
10 He2+ helium diatomic cation 2ΣuD∞h
11 Li Lithium atom 2SKh
12 Li- Lithium atom anion 1SKh
13 Li+ Lithium atom cation 1SKh
14 Na Sodium atom 2SKh
15 Na+ Sodium atom cation 1SKh
16 K Potassium atom 2SKh
17 LiH Lithium Hydride 1ΣC∞v
18 LiH+ lithium hydride cation 2ΣC∞v
19 NaH sodium hydride 1ΣC∞v
20 NaH+ sodium hydride cation 2ΣC∞v
21 KH Potassium hydride 1ΣC∞v
22 KH+ Potassium hydrogen cation 2ΣC∞v
23 Be Beryllium atom 1SKh
24 Be+ Beryllium atom cation 2SKh
25 Mg Magnesium atom 1SKh
26 Mg+ Magnesium atom cation 2SKh
27 BeH beryllium monohydride 2ΣC∞v
28 MgH magnesium monohydride 2ΣC∞v
29 CaH Calcium monohydride 2ΣC∞v
30 CaH+ Calcium monohydride cation 2ΣC∞v
31 TiH Titanium monohydride 4ΦC∞v
32 ZnH+ Zinc, protonated   
33 BeH2 beryllium dihydride 1ΣgD∞h
34 BeH2+ Beryllium dihydride cation 2ΣC∞v
35 BeH2+ Beryllium dihydride cation 2ΣuD∞h
36 BeH2+ Beryllium dihydride cation   
37 MgH2 magnesium dihydride 1ΣgD∞h
38 B Boron atom 2PKh
39 B Boron atom 4PKh
40 B+ Boron atom cation 1SKh
41 Al Aluminum atom 2PKh
42 Al- Aluminum atom anion 3PKh
43 Al+ Aluminum atom cation 1SKh
44 Sc Scandium atom 2DKh
45 Sc+ Scandium cation 3DKh
46 Ga Gallium atom 2P 
47 Ga- Gallium atom anion 3POh
48 Ga+ Gallium atom cation 1S 
49 BH Boron monohydride 1ΣC∞v
50 BH Boron monohydride 3ΠC∞v
51 BH- boron monohydride anion 4ΣC∞v
52 ScH Scandium monohydride 1ΣC∞v
53 ScH+ Scandium monohydride cation 2ΣC∞v
54 GaH Gallium monohydride 1ΣC∞v
55 GaH+ Gallium monohydride cation 2ΣC∞v
56 BH2- boron dihydride anion 3B1C2v
57 BH2- boron dihydride anion 1A1C2v
58 BH2+ Boron dihydride cation 1ΣgD∞h
59 BH3 boron trihydride 1A1'D3h
60 BH3+ boron trihydride cation 2B2C2v
61 BH3+ boron trihydride cation  C2v
62 AlH3 aluminum trihydride 1A1'D3h
63 AlH3- aluminum trihydride anion  C3v
64 ScH3 Scandium trihydride 1A1'D3h
65 ScH3 Scandium trihydride 1A1C3v
66 GaH3 Gallium trihydride 1A1'D3h
67 BH4 borohydride 2B2C2v
68 BH4- borohydride anion 1A1Td
69 C Carbon atom 3P0Kh
70 C Carbon atom 3P1Kh
71 C- Carbon atom anion 2DKh
72 C+ Carbon atom cation 2PKh
73 Si Silicon atom 3PKh
74 Si Silicon atom 1SKh
75 Si- Silicon atom anion 4SKh
76 Si+ Silicon atom cation 2PKh
77 Ge Germanium atom 3PKh
78 Ge- Germanium anion 4SKh
79 Ge+ Germanium cation 2PKh
80 Sn Tin atom   
81 Sn+ Tin cation   
82 CH Methylidyne 2Π1/2C∞v
83 SiH Silylidyne 2ΠC∞v
84 SiH- silicon monohydride anion 3ΣC∞v
85 SiH+ silicon monohydride cation 1ΣC∞v
86 GeH germylidene 2ΠC∞v
87 GeH+ Germaniun monohyrdide cation 1ΣC∞v
88 CH2 Methylene 3B1C2v
89 CH2 Methylene 3ΣGD∞h
90 CH2 Methylene 1A1C2v
91 CH2- methylene anion 2B1C2v
92 CH2+ methylene cation 2A1C2v
93 CH2+ methylene cation 2ΠD∞h
94 SiH2 silicon dihydride 1A1C2v
95 SiH2 silicon dihydride 3B1C2v
96 GeH2 germylene 1A1C2v
97 GeH2- germylene anion 2B1C2v
98 CH3 Methyl radical 2A1D3h
99 CH3- methyl anion 1A1C3v
100 CH3+ methyl cation 1A1'D3h
101 SiH3 Silyl radical 2A1C3v
102 SiH3+ Silyl cation 1A1'D3h
103 GeH3 Germyl radical 2A1C3v
104 GeH3+ germyl cation 1A1'D3h
105 CD4 methane-d4 1A1Td
106 CH2D2 methane-d2 1A1C2v
107 CH3D methane-d 1A1C3v
108 CH4 Methane 1A1Td
109 CH4- Methane anion 2A1Td
110 CH4- Methane anion 2A1C3v
111 CHD3 methane-d3 1A1C3v
112 SiH2D2 silane-d2   
113 SiH4 Silane 1A1Td
114 GeH4 Germane 1A1Td
115 SnH4 Stannane   
116 SiH5+ Silane, protonated   
117 N Nitrogen atom 4SKh
118 N Nitrogen atom 2DKh
119 N+ Nitrogen atom cation 3PKh
120 P Phosphorus atom 4SKh
121 V Vanadium atom 4FKh
122 V+ Vanadium atom cation 5DKh
123 As Arsenic atomic 4SKh
124 As- Arsenic anion 3PKh
125 As+ Arsenic cation 3PKh
126 Sb Antimony atom   
127 PH phosphorus monohydride 3Σ-C∞v
128 AsH Arsenic monohydride 3ΣC∞v
129 AsH Arsenic monohydride 1ΣC∞v
130 AsH+ Arsenic monohydride cation 2ΠC∞v
131 SbH Antimony monohydride   
132 NH2 Amino radical 2B1C2v
133 NH2+ Amino cation 3B1C2v
134 NH2+ Amino cation 1A1C2v
135 AsH2+ Arsenic dihydride cation 1A1C2v
136 NH3 Ammonia 1A1C3v
137 NH3- Ammonia anion 2A1C3v
138 NH3+ ammonia cation 2A2"D3h
139 PH3 Phosphine 1A1C3v
140 PH3+ Phosphine cation 2A1C3v
141 AsH3 Arsine 1A1C3v
142 AsH3+ Arsine cation 2A1C3v
143 SbH3 Stibine   
144 AsH4+ Arsonium   
145 NH4 Ammonium radical   
146 NH4+ ammonium cation 1A1Td
147 PH4 Phosphoranyl radical   
148 PH4+ phosphonium cation   
149 O Oxygen atom 3SKh
150 O+ Oxygen atom cation 4SKh
151 S Sulfur atom 3PKh
152 S Sulfur atom   
153 S- Sulfur atom anion 2PKh
154 S+ Sulfur atom cation 4SKh
155 Se Selenium atom 3PKh
156 Se- Selenium atom anion 2PKh
157 Se+ Selenium atom cation 4SKh
158 Te Tellurium atom   
159 Te+ Tellurium atom cation   
160 OH Hydroxyl radical 2ΠC∞v
161 OH- hydroxide anion 1ΣC∞v
162 OH+ hydoxyl cation 3ΣC∞v
163 HS Mercapto radical 2ΠC∞v
164 HS- mercapto anion 1ΣC∞v
165 HS+ sulfur monohydride cation 3ΣC∞v
166 CrH Chromium hydride 6ΣC∞v
167 CrH+ Chromium hydride cation 5ΣC∞v
168 HSe Selenium monohydride 2ΠC∞v
169 HSe- selenium monohydride anion 1ΣC∞v
170 HSe+ selenium monohydride cation 3ΣC∞v
171 TeH Telluryl radical   
172 H2O Water 1A1C2v
173 H2O- water anion 2A1C2v
174 H2O- water anion 2A'Cs
175 H2O+ water cation 2B1C2v
176 HDO Water-d1 1A1C2v
177 H2S Hydrogen sulfide 1A1C2v
178 H2S- Hydrogen sulfide anion 2A'Cs
179 H2S+ Hydrogen sulfide cation 2B1C2v
180 H2Se Hydrogen selenide 1A1C2v
181 H2Se+ Hydrogen selenide cation 2B1C2v
182 H2Te Hydrogen Telluride   
183 H3O+ hydronium cation 1A1C3v
184 H3S+ Sulfonium cation 1A1C3v
185 H3Se+ Hydrogen Selenide, protonated 1A1C3v
186 F Fluorine atom 2PKh
187 F- Fluorine atom anion 1SKh
188 F+ Fluorine atom cation 3SKh
189 F+ Fluorine atom cation 1DKh
190 Cl Chlorine atom 2PKh
191 Cl- Chlorine atom anion 1SKh
192 Cl+ Chlorine atom cation 3PKh
193 Cl+ Chlorine atom cation 1DKh
194 Br Bromine atom 2PKh
195 Br- Bromine atom anion 1SKh
196 Br+ Bromine atom cation 3PKh
197 HF Hydrogen fluoride 1ΣC∞v
198 HF- hydrogen fluoride anion 2ΣC∞v
199 HF+ hydrogen fluoride cation 2ΠC∞v
200 HCl Hydrogen chloride 1ΣC∞v
201 HCl- hydrogen chloride anion 2ΣC∞v
202 HCl+ hydrogen chloride cation 2ΠC∞v
203 HBr hydrogen bromide 1ΣC∞v
204 HBr- hydrogen bromide anion 2ΣC∞v
205 HBr+ hydrogen bromide cation 2ΠC∞v
206 H2Cl+ dihydrogen monochloride cation 1A1C2v
207 H2Br+ protonated hydrogen bromide 2A1C2v
208 Ne Neon atom 1SKh
209 Ne Neon atom   
210 Ne+ Neon atom cation 2PKh
211 Ar Argon atom 1SKh
212 Kr Krypton atom 1SKh
213 Kr+ Krypton cation 2PKh
214 Xe Xenon atom 1SKh
215 HeLi+ Helium Lithium cation   
216 NeH neon hydrogen 2ΣC∞v
217 ArH+ Argon hydride cation 1ΣC∞v
218 KrH+ Protonated Krypton 1ΣC∞v
219 XeH+ Xenon, protonated 1ΣC∞v
220 H2Ar H2 Ar dimer 1ΣC∞v
221 Li2 Lithium diatomic 1ΣgD∞v
222 NaLi lithium sodium 1ΣC∞v
223 LiK Lithium Potassium 1ΣC∞v
224 Na2 Sodium diatomic 1ΣgD∞h
225 Na2- sodium diatomic anion 2ΣuD∞h
226 Na2+ sodium diatomic cation 2ΣgD∞h
227 NaK Sodium Potassium 1ΣC∞v
228 NaK+ Sodium Potassium diatomic cation 1
229 K2 Potassium diatomic 1ΣgD∞h
230 LiBe Lithium Beryllium 2ΣC∞v
231 LiMg Lithium magnesium 2ΣC∞v
232 NaBe Sodium Beryllium 2ΣC∞v
233 NaMg Sodium Magnesium 2ΣC∞v
234 Be2 Beryllium diatomic 1ΣgD∞h
235 Be2 Beryllium diatomic 3ΠgD∞h
236 BeMg Beryllium Magnesium 1ΣC∞v
237 Mg2 Magnesium diatomic 1ΣgD∞h
238 Ca2 Calcium diatomic 1ΣGD∞h
239 LiB Lithium boride 3ΠC∞v
240 LiAl Lithium Aluminum   
241 NaAl Sodium aluminum 1ΣC∞v
242 BeB Beryllium monoboride 2ΠC∞v
243 B2 Boron diatomic 3ΣgD∞h
244 B2 Boron diatomic 1ΣgD∞h
245 B2 Boron diatomic 5ΣuD∞h
246 B2+ Boron diatomic cation 2ΠD∞h
247 BAl Boron Aluminum 3ΣC∞v
248 BGa Boron Gallium 3ΣC∞v
249 AlGa Aluminum Gallium 3ΣC∞v
250 AlGa Aluminum Gallium 1ΣC∞v
251 Ga2 Gallium diatomic 3Piu 
252 HBBH Diborane(2) 3ΣGD∞h
253 LiBH4 Lithium borohydride 1A1C3v
254 B2H4 Diborane(4) D2d 1A1D2d
255 HBHHBH Diborane(4) C2V 1A1C2v
256 B2H6 Diborane 1AgD2h
257 B2H6+ Diborane cation   
258 Al2H6 dialane 1AGD2h
259 Ga2H6 digallane 1AGD2h
260 LiC Lithium Carbide 4ΣC∞v
261 BeC Beryllium Carbide 3Σ-C∞v
262 BeC Beryllium Carbide   
263 CaC Calcium monocarbide   
264 BC boron monocarbide 4Σ-C∞v
265 AlC Aluminum carbide 4ΣC∞v
266 BSi Boron silicide 4ΣC∞v
267 BSi Boron silicide 2ΣC∞v
268 C2 Carbon diatomic 1Σg+D∞h
269 C2 Carbon diatomic 3Σg- 
270 C2+ carbon diatomic cation 4ΣgD∞h
271 SiC silicon monocarbide 3ΣC∞v
272 SiC silicon monocarbide 1ΣC∞v
273 GeC Germanium monocarbide 1ΣC∞v
274 GeC Germanium monocarbide   
275 SiGe Silicon Germanium   
276 Ge2 Germanium diatomic 3ΣgD∞h
277 Ge2 Germanium diatomic 1ΣGD∞h
278 C2H Ethynyl radical 2ΣC∞v
279 C2H- Ethynyl anion 1ΣC∞v
280 C2H2 Acetylene 1ΣgD∞h
281 C2H2+ acetylene cation 2ΠuD∞h
282 C2H2+ acetylene cation   
283 CCH2 vinylidene 3B2C2v
284 H2CC- vinylidene anion   
285 HCCH- acetylene anion   
286 HCCH- acetylene anion   
287 Si2H2 disilyne   
288 Si2H2 disilyne   
289 Si2H2 disilyne   
290 Si2H2 disilyne   
291 CH3Li methyl lithium 1A1C3v
292 CH2BH methyleneborane 1A1C2v
293 C2H3 vinyl 2A'Cs
294 C2H3- vinyl anion 1A'Cs
295 C2H3+ vinyl cation 1A1C2V bridging H
296 C2H3+ vinyl cation 1A1C2V HCCH2
297 C2H4 Ethylene 1AgD2h
298 C2H4- Ethylene anion 2AgC2h
299 C2H4+ Ethylene cation 2B3D2
300 Si2H4 Disilene   
301 Si2H4 Disilene   
302 Si2H4 Disilene   
303 CH3BH2 methylborane 1A'Cs
304 C2H5 Ethyl radical 2A'Cs
305 C2H5- Ethyl anion 1A'Cs
306 C2H6 Ethane 1A1gD3d
307 C2H6 Ethane 1A1'D3h
308 C2H6+ ethane cation 2BgC2h
309 C2H6+ ethane cation 2AgCi
310 Si2H6 disilane 1EuD3d
311 GeH3CH3 methyl germane 1A1C3v
312 C2H7+ Ethane, protonated 1AC2
313 C2H7+ Ethane, protonated 1A1gD3d
314 LiN Lithium Nitride 3ΣC∞v
315 LiP Lithium monophosphide   
316 LiP Lithium monophosphide   
317 BeN Beryllium mononitride 4ΣC∞v
318 BeN Beryllium mononitride 2ΠC∞v
319 BeN+ Beryllium mononitride cation 3ΣC∞v
320 BeN+ Beryllium mononitride cation 1ΣC∞v
321 MgN Magnesium Nitride   
322 MgN Magnesium Nitride   
323 BP Boron monophosphide 3ΠC∞v
324 BP Boron monophosphide 1ΣC∞v
325 AlP Aluminum monophosphide 3ΣC∞v
326 AlP Aluminum monophosphide 3ΠC∞v
327 AlP Aluminum monophosphide 1ΣC∞v
328 GaN Gallium mononitride 3ΠC∞v
329 GaN Gallium mononitride 1ΣC∞v
330 GaP Gallium monophosphide 3ΣC∞v
331 GaP Gallium monophosphide 1ΣC∞v
332 GaAs Gallium arsenide 3Π 
333 GaAs Gallium arsenide 1Σ 
334 BN boron nitride 3ΠC∞v
335 BN boron nitride 1ΣC∞v
336 CN Cyano radical 2ΣC∞v
337 CN- cyanide anion 1ΣC∞v
338 SiP Silicon monophosphide 2ΠC∞v
339 N2 Nitrogen diatomic 1ΣgD∞h
340 N2 Nitrogen diatomic   
341 N2- nitrogen diatomic anion 2ΠgD∞h
342 N2+ diatomic nitrogen cation 2ΣgD∞h
343 PN Phosphorus mononitride 1ΣC∞v
344 P2 Phosphorus diatomic 1ΣgD∞h
345 AsN Arsenic mononitride 1ΣC∞v
346 AsP Arsenic monophosphide 1ΣC∞v
347 HCN Hydrogen cyanide 1ΣC∞v
348 HCN+ hydrogen cyanide cation 2ΠC∞v
349 HNC+ hydrogen isocyanide cation   
350 HCP+ Phosphaethyne cation   
351 NNH+ Dinitrogen monohydride cation 1ΣC∞v
352 LiNH2 lithium amide   
353 HBNH Boranimine 1ΣC∞v
354 CNH2 Aminomethylidyne radical 2B2C2v
355 H2CN Dihydrogen cyanide radical 2B2C2v
356 HCNH methyleneazane 2A'CS cis
357 HCNH methyleneazane 2A'CS trans
358 H2NN Isodiazene   
359 N2H2 (E)-diazene 1AgC2h
360 N2H2 (Z)-Diazene 1A1C2v
361 N2H2+ trans-diazene cation 2AGC2h
362 CH2NH Methanimine 1A'Cs
363 CH2NH+ Methanimine cation   
364 CHNH2 aminomethylene   
365 CHNH2+ Aminocarbene cation   
366 CH2PH Phosphaethene 1A'Cs
367 BH2NH2 Boranamine   
368 CH2NH2+ methyleneamine cation 1A1C2v
369 N2H4 Hydrazine 1AC2
370 N2H4+ hydrazine cation 2AGC2h
371 CH3NH2 methyl amine 1A'Cs
372 CH3NH2+ methyl amine cation 2A'Cs
373 SiH3NH2 Silane, amino   
374 N2H5+ protonated hydrazine 1A'Cs
375 BH3PH3 borane phosphine   
376 BH3NH3 borane ammonia 1A1C3v
377 CH3NH3 methyl ammonium radical 2A1C3v
378 CH3PH3+ methyl phosphine, protonated 1A1C3v
379 NH3NH3 Ammonia Dimer 1AgC2h
380 NH3NH3 Ammonia Dimer 1A'Cs
381 N2H7+ ammonia ammonium dimer   
382 LiO lithium oxide 2ΣC∞v
383 LiS Lithium monosulfide 2ΠC∞v
384 LiS+ Lithium sulfide cation 3ΣC∞v
385 NaO sodium monoxide 2ΣC∞v
386 KO Potassium monoxide 2ΣC∞v
387 KO+ Potassium monoxide cation 3ΣC∞v
388 NaS Sodium sulfide 2ΠC∞v
389 LiSe Lithium monoselenide   
390 BeO beryllium oxide 1ΣC∞v
391 BeO+ Beryllium monoxide cation 2ΠC∞v
392 CaO Calcium monoxide 1ΣC∞v
393 CaS Calcium sulfide 1ΣC∞v
394 BO boron monoxide 2ΣC∞v
395 ScO Scandium monoxide 2ΣC∞v
396 GaO Gallium monoxide 2ΣC∞v
397 GaS Gallium monosulfide   
398 CO Carbon monoxide 1ΣC∞v
399 CO Carbon monoxide 3ΠC∞v
400 CO- carbon monoxide anion 2ΠC∞v
401 CO+ carbon monoxide cation 2ΣC∞v
402 SiO Silicon monoxide 1ΣC∞v
403 SiS silicon monosulfide 1ΣC∞v
404 TiO Titanium monoxide 3ΔC∞v
405 CSe Carbon monoselenide 1ΣC∞v
406 GeO Germanium monoxide 1ΣC∞v
407 GeO+ Germanium monoxide cation 2ΣC∞v
408 GeS Germanium monosulfide 1ΣC∞v
409 SiSe Silicon Monoselenide   
410 SiSe+ Silicon Monoselenide cation   
411 GeSe Germanium monoselenide   
412 NO Nitric oxide 2ΠC∞v
413 NO- nitric oxide anion 3ΣC∞v
414 NO+ nitric oxide cation 1ΣC∞v
415 NS Mononitrogen monosulfide 2ΠC∞v
416 NS- nitrogen sulfide anion 3ΣC∞v
417 PO Phosphorus monoxide 2ΠC∞v
418 PS phosphorus sulfide 2ΣC∞v
419 VO Vanadium monoxide 4Σ- 
420 NSe Nitrogen monoselenide 2ΠC∞v
421 AsS Arsenic monosulfide 2ΠC∞v
422 PSe Phosphorus monoselenide 2ΠC∞v
423 AsSe Arsenic monoselenide 2ΠC∞v
424 O2 Oxygen diatomic 3ΣgD∞h
425 O2 Oxygen diatomic 1ΔgD∞h
426 O2- oxygen diatomic anion 2ΠD∞h
427 O2-- dioxygen dianion   
428 O2+ diatomic oxygen cation 2ΠgD∞h
429 SO Sulfur monoxide 3ΣC∞v
430 SO Sulfur monoxide 1ΣC∞v
431 SO+ sulfur monoxide cation 2ΠC∞v
432 S2 Sulfur diatomic 3ΣgD∞h
433 SeO Selenium monoxide 3ΣC∞v
434 TeO Tellurium monoxide   
435 Se2 Selenium diatomic 3ΣgD∞h
436 Te2 Tellurium diatomic   
437 LiOH lithium hydroxide 1ΣC∞v
438 KOH Potassium hydroxide 1ΣC∞v
439 BeOH beryllium monohydroxide 2A'Cs
440 BeOH beryllium monohydroxide 2ΣC∞v
441 HBO Boron hydride oxide 1ΣC∞v
442 HBS hydrogen boron sulfide 1ΣC∞v
443 COH Hydroxymethylidyne   
444 COH+ Carbon Monoxide, protonated 1ΣC∞v
445 HCO Formyl radical 2A'Cs
446 HCO- formyl anion 1A'Cs
447 HCO+ Formyl cation 1ΣC∞v
448 HNO Nitrosyl hydride 1A'Cs
449 HNO+ Nitrosyl hydride cation 2A'Cs
450 NOH Hydroxyimidogen 3A"Cs
451 NOH+ O-protonated nitric oxide 2A'Cs
452 HNS- Sulfur imide anion 2ACs
453 HO2 Hydroperoxy radical 2A"Cs
454 HO2+ Hydroperoxy cation 3A"Cs
455 HSO+ Sulfur Monoxide, S-protonated   
456 SOH Sulfur Hydroxide   
457 SOH+ Sulfur Monoxide, protonated   
458 HS2 Thiosulfeno radical 2A"Cs
459 H2CO Formaldehyde 1A1C2v
460 H2CO- formaldehyde anion 2A'Cs
461 H2CO- formaldehyde anion   
462 H2CO+ formaldehyde cation 2B2C2v
463 HOCH hydroxycarbene 1A'CS trans
464 HOCH hydroxycarbene 1A'CS cis
465 H2CS Thioformaldehyde 1A1C2v
466 H2CS- thioformaldehyde anion   
467 H2CS- thioformaldehyde anion   
468 H2CS+ thioformaldehyde cation 2B2C2v
469 H2CSe Selenoformaldehyde   
470 H2NO nitroxide 2B1C2v
471 H2NO nitroxide 2A'Cs
472 H2O2 Hydrogen peroxide 1AC2
473 H2O2 Hydrogen peroxide 1AgC2h
474 H2O2+ Hydrogen peroxide cation 2A1C2v
475 H2OO water oxide   
476 HOSH hydrogen thioperoxide   
477 H2S2 Disulfane 1AC2
478 H2S2+ hydrogen disulfide cation 2BgC2h
479 H2Se2 hydrogen diselenide   
480 CH2OH Hydroxymethyl radical 2AC1
481 CH2OH+ hydroxymethyl cation 1A'Cs
482 CH3O- methoxy anion 1A1C3v
483 CH3O+ Methoxy cation 3A1C3v
484 H2CSH+ Thioformaldehyde, protonated 1A'Cs
485 NH2OH hydroxylamine 1A'Cs
486 NH2OH+ Hydroxylamine cation   
487 NH3O Ammonia Oxide 1A1C3v
488 H2POH Phosphinous acid 1A1'CS trans
489 H2POH Phosphinous acid 1A1'CS cis
490 H3PO Phosphine oxide 1A1C3v
491 NH2SH Thiohydroxylamine   
492 NH2SH Thiohydroxylamine   
493 NH3S sulfidoazane   
494 H3O2+ hydrogen peroxide, protonated 1A'Cs
495 CH3OH Methyl alcohol 1A'Cs
496 CH3OH- Methyl alcohol anion 2A'Cs
497 CH3OH- Methyl alcohol anion 2A'CS eclipsed
498 CH3OH+ Methyl alcohol cation 2A"Cs
499 CH3OH+ Methyl alcohol cation 2AC1
500 CH3SH Methanethiol 1A'Cs
501 CH3SH+ Methanethiol cation 2A"Cs
502 SiH3OH silanol   
503 NH2OH2+ protonated hydroxylamine   
504 NH3OH+ N-protonated hydroxylamine   
505 H2OH2O water dimer 1A'Cs
506 CH3OH2+ Methanol, protonated 1A'Cs
507 CH3SH2+ protonated methylsulfide 1A'Cs
508 H5O2+ Dihydroxonium ion 1AC2
509 LiF lithium fluoride 1ΣC∞v
510 LiCl lithium chloride 1ΣC∞v
511 NaF sodium fluoride 1ΣC∞v
512 NaF+ sodium fluoride cation 2ΣC∞v
513 NaCl Sodium Chloride 1ΣC∞v
514 LiBr Lithium Bromide 1ΣC∞v
515 LiI Lithium Iodide   
516 NaI Sodium Iodide   
517 LiF+ lithium fluoride cation 2ΠC∞v
518 BeF- Beryllium monofluoride anion 1ΣC∞v
519 MgF+ magnesium fluoride cation 1ΣC∞v
520 TiCl Titanium Monochloride 4ΣC∞v
521 ZnF Zinc monofluoride 2ΣC∞v
522 CaBr Calcium monobromide   
523 BF Boron monofluoride 1ΣC∞v
524 AlF Aluminum monofluoride 1Σ+C∞v
525 AlCl Aluminum monochloride 1ΣC∞v
526 ScF Scandium monofluoride 1ΣC∞v
527 BBr Boron monobromide 1ΣC∞v
528 GaF Gallium monofluoride 1ΣC∞v
529 GaF+ Gallium monofluoride cation 2ΣC∞v
530 AlBr Aluminum monobromide   
531 GaCl Gallium monochloride 1ΣGC∞v
532 GaCl+ Gallium monochloride cation 2ΣC∞v
533 AlI Aluminum monoiodide   
534 GaBr Gallium monobromide   
535 CF Fluoromethylidyne 2ΠC∞v
536 SiF silicon monofluoride 2ΠC∞v
537 SiF- silicon monofluoride anion 3ΣC∞v
538 SiF+ silicon monofluoride cation 1ΣC∞v
539 SiCl Clorosilylidyne 2ΠC∞v
540 CBr Carbon monobromide 2ΠC∞v
541 GeF Germanium monofluoride 2ΠC∞v
542 GeF+ Germanium monofluoride cation 1ΣC∞v
543 GeCl Germanium monochloride 2ΠC∞v
544 GeCl+ Germanium monochloride cation   
545 SiBr Silicon monobromide 2ΠC∞v
546 SiBr+ Silicon monobromide cation   
547 NCl nitrogen monochloride 3ΣC∞v
548 AsF Arsenic monofluoride 3ΣC∞v
549 AsF Arsenic monofluoride 1ΔC∞v
550 NBr nitrogen monobromide 3Σ-C∞v
551 AsCl Arsenic monochloride 3ΣC∞v
552 PBr Phosphorus monobromide   
553 FO Oxygen monofluoride 2ΠC∞v
554 ClO Monochlorine monoxide 2ΠC∞v
555 ClO+ chlorine monoxide cation 3ΣC∞v
556 SF Monosulfur monofluoride 2ΠC∞v
557 SF+ sulfur monofluoride cation 3ΣC∞v
558 SCl sulfur monochloride 2ΠC∞v
559 SCl+ sulfur monochloride cation 3ΣgC∞v
560 BrO Bromine monoxide 2ΠC∞v
561 BrO- Bromine monoxide anion 1ΣC∞v
562 BrO+ Bromine monoxide cation   
563 SeF Selenium monofluoride 2ΠC∞v
564 SBr Sulfur monobromide radical   
565 SBr+ Sulfur monobromide cation   
566 SeCl Selenium monochloride 2ΠC∞v
567 SeBr Selenium monobromide   
568 BrCl Bromine monochloride 1ΣC∞v
569 F2 Fluorine diatomic 1ΣgD∞h
570 F2- flourine diatomic anion 2ΣuD∞h
571 F2+ flourine diatomic cation 2ΠgD∞h
572 ClF Chlorine monofluoride 1Σ+C∞v
573 ClF+ clorine monofluoride cation 2ΠC∞v
574 Cl2 Chlorine diatomic 1ΣgD∞h
575 Cl2- chlorine diatomic anion 2ΣuD∞h
576 Cl2+ chlorine diatomic cation 2ΠgD∞h
577 BrF Bromine monofluoride 1ΣC∞v
578 IF Iodine monofluoride 1ΣC∞v
579 Br2 Bromine diatomic 1ΣgD∞h
580 Br2- bromine diatomic anion 2ΣuD∞h
581 Br2+ bromine diatomic cation 2ΠgD∞h
582 ICl Iodine monochloride 1ΣC∞v
583 IBr Iodine monobromide 1ΣC∞v
584 I2+ Iodine diatomic cation 2ΠgD∞v
585 HCF Fluoromethylene 1A'Cs
586 HCF Fluoromethylene 3A"Cs
587 HCCl Chloromethylene 1A'Cs
588 HCCl Chloromethylene 3A"Cs
589 HSiF fluorosilylene   
590 HSiCl Chlorosilylene   
591 HSiBr monobromosilylene   
592 CHBr bromomethylene 1A'Cs
593 CHBr bromomethylene 3A"Cs
594 HOF Hypofluorous acid 1A'Cs
595 HOCl hypochlorous acid 1A'Cs
596 HOCl+ hypochlorous acid cation   
597 HOBr Hypobromous acid 1A'Cs
598 HOBr+ Hypobromous acid cation 2A"Cs
599 HOI Hypoiodous acid   
600 F2H+ Fluorine, protonated 1A'Cs
601 FHF- Hydrogen difluoride anion 1ΣgD∞h
602 ClFH+ Chlorine fluoride, F-protonated   
603 FClH+ Chlorine fluoride, Cl-protonated   
604 Cl2H+ Chlorine, protonated 1A'Cs
605 CH2Br bromomethyl radical 2A'Cs
606 CH2Br bromomethyl radical   
607 CH2F fluoromethyl radical 2ACs
608 CH2F+ fluoromethyl cation   
609 CH2Cl+ chloromethyl cation   
610 CH2Cl chloromethyl radical 2A'Cs
611 CH2Cl chloromethyl radical 2B1C2v
612 NH2Cl chloramine 1A'Cs
613 CH3F+ methyl fluoride cation   
614 CD3F methylfluoride-d3 1A1C3v
615 CH3F Methyl fluoride 1A1C3v
616 CD3Cl methyl chloride d3 1A1C3v
617 CH3Cl Methyl chloride 1A1C3v
618 CH3Cl+ Methyl chloride cation   
619 SiH3F monofluorosilane 1A1C3v
620 SiH3Cl chlorosilane 1A1C1
621 CH3Br methyl bromide 1A1C3v
622 GeH3F monofluorogermane   
623 GeH3Cl monochlorogermane   
624 SiH3Br bromosilane 1A1C3v
625 SiH3I Silyl Iodide   
626 NH3Cl+ protonated monochloroammonia   
627 CH3ClH+ methyl chloride, protonated   
628 NH4Cl Ammonium chloride   
629 LiNe+ Lithium Neon cation   
630 Ne2 Neon diatomic 1ΣgD∞h
631 Ne2+ Neon diatomic cation 2ΣuD∞h
632 Ar2 Argon diatomic 1SgD∞h
633 Ar2+ Argon diatomic cation 2ΣuD∞h
634 Li3 Lithium trimer 2B2C2v
635 Li3+ Lithium trimer cation 1A1'D3h
636 C3 carbon trimer 1ΣgD∞h
637 C3 carbon trimer 1A1C2v
638 SiC2 Silicon dicarbide   
639 C3H3 cyclopropenyl radical 2A'Cs
640 C3H4 cyclopropene 1A1C2v
641 CH2CCH2 allene 1A1D2d
642 CH3CCH propyne 1A'C3v
643 C3H5 Allyl radical 2A2C2v
644 C3H5 Allyl radical 2A"Cs
645 C3H5+ Allyl cation 1A1C2v
646 CH3CHCH 1-propenyl radical 2A'Cs
647 C3H6 Cyclopropane 1A1'D3h
648 CH2CHCH3 Propene 1A'Cs
649 C3H7 n-Propyl radical 2A"C1
650 C3H7+ cyclopropane, protonated   
651 CH3CHCH3 Isopropyl radical 2AC2
652 CH3CHCH3+ Isopropyl cation 1AC2
653 C3H8 Propane 1A1C2v
654 Si3H8 trisilane   
655 LiCN lithium cyanide 1ΣC*V LiCN
656 LiCN lithium cyanide 1A'Cs
657 LiCN lithium cyanide 1ΣC*V LiNC
658 NaCN Sodium Cyanide 1ΣC∞v
659 NaCN Sodium Cyanide 1ACs
660 NaCN Sodium Cyanide 1ΣC∞v
661 KCN Potassium cyanide 1ΣC∞v
662 KCN Potassium cyanide 1ΣC∞v
663 KCN Potassium cyanide 1A'Cs
664 ZnCN Zinc monocyanide 2ΣC∞v
665 ZnNC Zinc isocyanide 2ΣC∞v
666 AlCN Aluminum monocyanide   
667 AlNC Aluminum isocyanide   
668 CN2 3H-Diazirin-3-ylidene 1A1C2v
669 CNN Diazocarbene   
670 NCN Cyanoimidogen 3ΣgD∞h
671 NCN Cyanoimidogen 1ΣgD∞h
672 N3 azide radical 2ΠgD∞h
673 N3+ azide cation 3ΣgD∞h
674 N3+ azide cation 3ΣC∞v
675 HCCN cyanomethylene 3A"Cs
676 HCCN cyanomethylene 3ΣC∞v
677 HCCN cyanomethylene   
678 HN3 hydrogen azide 1A'Cs
679 HN3+ Hydrazoic acid cation   
680 HNCNH diiminomethane 1AC2
681 NH2CN cyanamide 1A1C2v
682 HNNNH+ 1,2-Triazadienium   
683 NH2NN+ hydrazoic acid, protonated   
684 CH3CN Acetonitrile 1A1C3v
685 CH3CN- acetonitrile anion 2EC3v
686 CH3CN- acetonitrile anion 2A'Cs
687 CH3CN+ Acetonitrile cation 2A"Cs
688 CHNCH2 2H-Azirine   
689 CHNHCH 1H-Azirine   
690 H2CCNH Ethenimine   
691 H2CNCH methyleneaminomethylene   
692 HCCNH2 Ethynamine   
693 HCNCH2+ 2H-Azirine cation   
694 HNCNH2+ diiminomethane, protonated 1A'Cs
695 NCNH3+ Cyanamide, protonated 1A1C3v
696 NH2CNH+ cyanamide, cn protonated   
697 NH3CN+ cyanamide, amine protonated   
698 CH2CHNH vinylazine 2A"CS cis
699 CH2CHNH vinylazine 2A"CS trans
700 CH3CHN methylmethaniminyl radical 2A'Cs
701 CH3CHNH ethanimine 1A'CS NH down
702 C2H5NH+ Protonated Aziridine 1A1C2v
703 C2H6N+ aziridine, protonated 1A1C2v
704 NH2CH2NH2 diaminomethane 1A1C2v
705 CH3CH2NH2 Ethylamine   
706 CH3PHCH3 dimethylphosphine 1A'Cs
707 (CH3)2NH2+ dimethylammonium cation 1A1C2v
708 CH3CH2NH3+ ethylamine, protonated 1A'Cs
709 Li2O dilithium oxide 1ΣgD∞h
710 Li2O+ dilithium oxide cation 2ΠD∞h
711 Li2S dilithium sulfide 1ΣGD∞h
712 Li2S dilithium sulfide 1A1C2v
713 Na2O disodium monoxide 1ΣgLinear
714 Na2O disodium monoxide 1A1C2v
715 Na2S Sodium sulfide   
716 Na2S Sodium sulfide   
717 LiO2 Lithium dioxide   
718 NaO2 Sodium superoxide   
719 CCO Dicarbon monoxide 3ΣC∞v
720 CCO Dicarbon monoxide 1ΠC∞v
721 NCO isocyanato radical 2ΠC∞v
722 N2O Nitrous oxide 1ΣC∞v
723 N2O- Nitrous oxide anion 2A'Cs
724 NNS Nitrogen sulfide 1ΣC∞v
725 PPO Phosphorus oxide phosphide 1ΣC∞v
726 CO2 Carbon dioxide 1ΣgD∞h
727 CO2+ Carbon dioxide cation 2ΠC∞v
728 OCS Carbonyl sulfide 1ΣC∞v
729 CS2 Carbon disulfide 1ΣgD∞h
730 CS2- Carbon disulfide anion 2A1C2v
731 TiO2 Titanium dioxide 1A1C2v
732 SiS2 Silicon disulfide 1ΣGD∞h
733 GeO2 Germanium dioxide 1ΣgD∞h
734 OCSe Carbonyl selenide 1ΣC∞v
735 SCSe Carbon sulfide selenide   
736 GeS2 Germanium disulfide 1ΣGD∞h
737 CSe2 Carbon diselenide 1A1D∞h
738 SCTe Carbon sulfide Telluride   
739 NO2 Nitrogen dioxide 2A1C2v
740 NO2+ Nitrogen dioxide cation 1ΣGD∞h
741 NSO sulfinyl amidogen   
742 SNO Nitrogen oxide sulfide   
743 AsO2 Aresenic dioxide 2A1C2v
744 O3 Ozone 1A1Cs
745 SO2 Sulfur dioxide 1A1C2v
746 SSO Disulfur monoxide 1A'Cs
747 S3 Sulfur trimer 1A1C2v
748 S3 Sulfur trimer   
749 S3- Sulfur trimer anion 2B1C2v
750 S3+ Sulfur trimer cation 2B2C2v
751 SeO2 Selenium dioxide 1A1C2v
752 SeO2+ Selenium dioxide cation 2A1C2v
753 TeO2 Tellurium Dioxide   
754 HCCO ketenyl radical 2ΠC∞v
755 HCCO ketenyl radical 2A"Cs
756 HCNO fulminic acid 1ΣC∞v
757 HCNO fulminic acid 1A'Cs
758 HNCS Isothiocyanic acid   
759 HNCS Isothiocyanic acid   
760 HSCN thiocyanic acid 1A'Cs
761 HNNO+ Nitrous oxide, N-protonated 1A'Cs
762 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
763 HCOO formate neutral radical 2A'Cs
764 HOCO Hydrocarboxyl radical 1A'cis
765 HOCO Hydrocarboxyl radical 1A'trans
766 O3H+ protonated ozone 1A'Cs
767 O3H+ protonated ozone   
768 SO2H+ protonated sulfur dioxide 1A'Cs
769 C2H2O Oxirene 1A1C2v
770 CH2CO Ketene 1A1C2v
771 CH2CS Thioketene   
772 Be(OH)2 Beryllium hydroxide   
773 Be(OH)2 Beryllium hydroxide   
774 Be(OH)2 Beryllium hydroxide   
775 Mg(OH)2 Magnesium dihydroxide 1AC2
776 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
777 NH2NO Nitrosamide 1AC1
778 H2COO Dioxymethyl radical 2A'Cs
779 H2COO+ dioxymethyl cation 2A'Cs
780 HCOOH Formic acid 1A'Cs
781 HCOOH Formic acid   
782 H2O3 Hydrogen trioxide 1AC2
783 HSSSH trisulfane 1AC2
784 HSSSH trisulfane 1A'Cs
785 NaOCH3 Sodium methoxide 1A1C3v
786 CH2BOH hydroxy(methylene)borane 1A'Cs
787 BH3CO Borane carbonyl 1A1C3v
788 CH3BO Borane, methyloxo- 1A1C3v
789 CH2COH+ ketene, protonated   
790 CH2NOH formaldoxime 1A'Cs
791 CH3NO nitrosomethane 1A'Cs
792 CHONH2 formamide 1A'Planar
793 CHONH2 formamide 1ANon-Planar
794 CNOH3 1,2-oxaziridine 1AC1
795 HOCHNH hydroxymethylimine 1A'CS H all up
796 HOCHNH hydroxymethylimine 1A'CS OH down
797 HOCHNH hydroxymethylimine 1A'CS CH up
798 CHSNH2 thioformamide   
799 NHCHSH Methanimidothioic acid   
800 C2H4O Ethylene oxide 1A1C2v
801 C2H4O+ ethylene oxide cation   
802 CH3CHO Acetaldehyde 1A'Cs
803 CH3CHO+ acetaldehyde cation   
804 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
805 C2H4S Thiirane 1A1C2v
806 CH2CHSH Ethenethiol   
807 CH3CHS Thioacetaldehyde 1A'C1
808 H2CONH2+ protonated formamide 1A'Cs
809 NH2CHOH+ Formamide, O-protonated   
810 CH2(OH)2 methanediol 1AC2
811 CH3SSH Hydrogen methyl disulfide   
812 HSCH2SH Methanedithiol   
813 C2H4OH+ ethylene oxide, protonated 1A'Cs
814 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
815 CH2CH2OH 2-hydroxy ethyl radical 2AC1
816 CH3CH2O Ethoxy radical 2A'Cs
817 CH3CHOH 1-hydroxy-ethyl radical 2AC1
818 CH3CHOH+ acetaldehyde, protonated 1A'Cs
819 CH3OCH2 methoxymethyl radical 2AC1
820 NH2CH2OH aminomethanol   
821 CH3CH2OH Ethanol 1A'Cs
822 CH3OCH3 Dimethyl ether 1A1C2v
823 CH3CH2SH ethanethiol 1A'Cs
824 CH3CH2SH ethanethiol 1AC1
825 CH3SCH3 Dimethyl sulfide 1A1C2v
826 CH3SCH3+ dimethyl sulfide cation   
827 CH3SeCH3 dimethylselenide 1A1C2v
828 CuF2 Copper difluoride 2ΠgD∞h
829 CNF iso cyanogen fluoride 1ΣC∞v
830 BrCN Cyanogen bromide 1ΣC∞v
831 ICN Cyanogen iodide 1ΣC∞v
832 FBO Boron monofluoride monoxide   
833 BeF2 Beryllium fluoride 1ΣgD∞h
834 MgF2 Magnesium fluoride 1ΣgD∞h
835 BeCl2 Beryllium chloride 1ΣgD∞h
836 CaCl2 Calcium Chloride 1ΣgD∞h
837 BeBr2 Beryllium bromide   
838 CaBr2 Calcium dibromide   
839 FCO Carbonyl fluoride 2A'Cs
840 FCO+ Carbonyl fluoride cation 1ΣC∞v
841 ClCO carbonyl monochloride 2A'Cs
842 BF2 Boron difluoride radical 2A1C2v
843 FNO Nitrosyl fluoride 1A'Cs
844 ClNO Nitrosyl chloride 1A'Cs
845 FNS Thionitrosyl fluoride 1A'Cs
846 FSN Thiazyl fluoride 1A'Cs
847 OPCl Phosphorus oxychloride   
848 INO Nitrosyl iodide 1A'Cs
849 CF2 Difluoromethylene 1A1D∞h
850 CFCl chlorofluoromethylene 1A'Cs
851 SiF2 Silicon difluoride 1A1C2v
852 SiF2 Silicon difluoride 3B1C2v
853 SiF2+ Silicon difluoride cation 2A1C2v
854 GeF2 Germanium difluoride 1A1C2v
855 GeCl2 Germanium dichloride 1A1C2v
856 CBr2 dibromomethylene 1A1C2v
857 CBr2 dibromomethylene 3B1C2v
858 FOO+ Fluorine dioxide cation   
859 OClO Chlorine dioxide 2B1D∞h
860 OClO- Chlorine dioxide anion 1A'Cs
861 ClSO Sulfur chloride oxide 2A"Cs
862 BrOO Bromine dioxide   
863 OBrO Bromine dioxide radical 2B1C2v
864 PF2 Phosphorus difluoride   
865 PF2+ Phosphorus difluoride cation   
866 FClO chlorosyl fluoride 1A'Cs
867 ClOF Chlorine hypofluorite 1A'Cs
868 SF2 sulfur difluoride 1A1C2v
869 SF2- sulfur difluoride anion 2A'Cs
870 SF2- sulfur difluoride anion 2ΠD∞h
871 SCl2 Sulfur dichloride 1A1C2v
872 SeF2 Selenium difluoride   
873 SeCl2 Selenium Dichloride   
874 SBr2 Sulfur dibromide   
875 SeBr2 Selenium dibromide   
876 F3- trifluoride anion 1ΣgD∞h
877 Cl3- trichloride anion 1ΣgD∞h
878 Br3- tribromide anion   
879 I3- triiodide   
880 SFCl Sulfur chloride fluoride   
881 HCCF Fluoroacetylene 1ΣC∞v
882 HCCCl Chloroacetylene 1ΣC∞v
883 HCCBr bromoacetylene 1ΣC∞v
884 HFCO+ formyl fluoride cation 2A'Cs
885 CHCl2 dichloromethyl radical 2B1C2v
886 CHCl2 dichloromethyl radical 2A'Cs
887 CHF2 difluoromethyl radical 2ACs
888 CHF2+ difluoromethyl cation   
889 CHFCl Chlorofluoromethyl radical   
890 CHFCl+ Chlorofluoromethyl cation   
891 CHCl2+ dichloromethyl cation   
892 CHBr2 dibromomethyl radical   
893 NHF2 difluoramine   
894 NHCl2 dichloroamine   
895 CH2F2 Methane, difluoro- 1A1C2v
896 SiH2F2 difluorosilane   
897 CH2Cl2 Methylene chloride 1A1C2v
898 CH2BrF Methane, bromofluoro- 1A'Cs
899 CH2BrCl Methane, bromochloro- 1A'Cs
900 CH2FI fluoroiodomethane   
901 CH2Br2 dibromomethane 1A1C2v
902 CH2ClI chloroiodomethane   
903 CH2BrI bromoiodomethane   
904 CH2I2 Diiodomethane   
905 SiH2Cl2 dichlorosilane 1A1C2v
906 CH3MgBr Methyl Magnesium Bromide   
907 CH2CHF Ethene, fluoro- 1A'Cs
908 C2H3I Vinyl iodide   
909 CH2FOH fluoromethanol   
910 CH3OCl methyl hypochlorite 1A'Cs
911 CH2CH2Cl 2-chloroethyl radical 2A'Cs
912 CHClCH3 1-chloroethyl radical 2AC1
913 C2H5Br Ethyl bromide 1A'Cs
914 KrF2 Krypton difluoride 1ΣGD∞h
915 XeF2 Xenon difluoride   
916 B4H10 Tetraborane(10) 1A1C2v
917 C4 Carbon tetramer 3ΣgD∞h
918 C4 Carbon tetramer   
919 C4H2 Diacetylene 1ΣgD∞h
920 C4H2+ diacetlyene cation 2ΠgD∞h
921 C4H4 cyclobutadiene 1AgD2h
922 C4H4 Tetrahedrane   
923 C4H6 1-Methylcyclopropene 1AC1
924 CH2CHCHCH2 1,3-Butadiene 1AC2
925 CHCCH2CH3 1-Butyne 1A'Cs
926 CH3CHCHCH2 methylallyl radical 2A"Cs
927 C4H8 methylcyclopropane 1A'Cs
928 CH2CHCH2CH3 1-Butene 1AC1
929 CH3CH2CH2CH3 Butane 1AgAnti
930 CH3CH2CH2CH3 Butane 1AGauche
931 Li3N trilithium nitride 1A'D3h
932 Li3N trilithium nitride 1A1C3v
933 C2N2 Cyanogen 1ΣgD∞h
934 As4 Arsenic tetramer 1A1Td
935 HCCCN+ Cyanoacetylene cation 2ΠC∞v
936 H2CNCN cyanamide, methylene   
937 HNCCNH Ethenediimine   
938 C3H3N+ acrylonitrile cation 2A"Cs
939 CH3N3 methyl azide 1A'Cs
940 NH2CCNH2 Diaminoacetylene 1AC2
941 NH2CCNH2 Diaminoacetylene 1A1D2d
942 NH2CH2CN Aminoacetonitrile 1A'Cs
943 CH3NHN2+ methyl azide, protonated 1AC1
944 C2H5CN ethyl cyanide 1A'Cs
945 CH5N3 Guanidine 1AC1
946 C4H6 Bicyclo[1.1.0]butane 1A1C2v
947 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
948 H2NCHCHNH2 diaminoethylene   
949 CH6N3+ guanidinium 1A1'D3h
950 CH6N3+ guanidinium 1A1D3
951 CH7N3 triaminomethane   
952 C4H8 cyclobutane 1A1D2d
953 NH2CH2CH2CH3 1-Propanamine 1A'Cs
954 P(CH3)3 trimethylphosphine 1A1C3v
955 N(SiH3)3 trisilylamine   
956 (CH3)3NH+ protonated trimethyl amine   
957 C3H7NH3+ n-propylamine, protonated 1A'Cs
958 K2O2 dipotassium dioxide   
959 C3O Tricarbon monoxide 1ΣC∞v
960 ONNO NO dimer 1Agtrans C2H
961 ONNO NO dimer 1A1cis C2V
962 S2N2 Disulfur dinitride 1AGD2h
963 CS3-- Carbonotrithioate   
964 NO3- nitrate anion 1A1'D3h
965 NO3+ nitrogen trioxide cation 1A1C2v
966 SO3 Sulfur trioxide 1A1'D3h
967 SO3-- Sulfate dianion   
968 SeO3 selenium trioxide 1A1'D3h
969 S4 Sulfur tetramer   
970 S4 Sulfur tetramer   
971 S4 Sulfur tetramer   
972 TeO3 Tellurium trioxide   
973 HNO3 Nitric acid 1A'Cs
974 HSO3 Hydroxysulfonyl radical 2AC1
975 NH2NO2 nitramide 1A'Cs
976 C3H2O Propadienal   
977 C3H2O Propadienal   
978 C2H2O2 Ethanedial 1AgC2h
979 H2CO3 Carbonic acid 1A1C2v
980 H2NO3+ Nitric Acid, Protonated 1A1C2v
981 H2SO3 Sulfurous acid 1A'Cs
982 C2H3NO Nitrosoethylene   
983 CH3NCO methylisocyante   
984 HOCH2CN cyanomethanol   
985 CH3NO2 Methane, nitro- 1A'Cs
986 NH2COOH Carbamic acid 1A'Cs
987 NH2COOH Carbamic acid 1AC1
988 H3AlO3 Aluminum hydroxide   
989 H3CO3+ carbonic acid, protonated 1A'C3h
990 CH2CHCHO Acrolein 1A'Cs
991 CH2CHCHO Acrolein   
992 NH2CONH2 Urea 1AC2
993 NH2CONH2 Urea 1A'Cs
994 NH2CONH2 Urea 1A1C2v
995 NH2COOH2+ Carbamic acid, O-protonated 1AC1
996 NH3COOH+ protonated Carbamic acid 1A'Cs
997 CH3COCH2 Acetonyl radical 2A"Cs
998 CH2C(OH)NH2 1-amino vinyl alchohol   
999 CH3C(OH)=NH Ethaninidic acid   
1000 CH3CHNOH Acetaldoxime 1A'CS cis
1001 HCONHCH3 N-methylformamide 1A'CS cis
1002 HCONHCH3 N-methylformamide 1A'CS trans
1003 CH3CSNH2 Ethanethioamide   
1004 CH5N2O+ urea, N-protonated 1A'Cs
1005 H2NCOHNH2+ urea, protonated 1A'Cs
1006 C2H5OO ethylperoxy radical 2A'Cs
1007 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1008 C3H5OH Cyclopropanol 1AC1
1009 C3H6O 2-Propen-1-ol 1AC1
1010 C3H6O Acetone enol 1A'Cs
1011 C3H6O Oxetane 1A1C2v
1012 C3H6O Oxetane 1A'Cs
1013 CH3CH2CHO Propanal 1A'Cs
1014 CH3COCH3 Acetone 1A1C2v
1015 CH3COCH3- acetone anion 2A'Cs
1016 CH3CSCH3 Thioacetone 1A1C2v
1017 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1018 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1019 C3H7OH 1-Propanol   
1020 CH3OC2H5 Ethane, methoxy- 1A'Cs
1021 Li2F2 Lithium fluoride dimer   
1022 FNO2 Nitryl fluoride 1A1C2v
1023 FONO Nitrosyl hypofluorite 1A'CS cis
1024 ClONO chlorine nitrite 1A'CS cis
1025 CF2O Carbonic difluoride 1A1C2v
1026 CF2O+ Carbonic difluoride cation   
1027 Cl2CS Thiophosgene 1A1C2v
1028 BF3 Borane, trifluoro- 1A'D3h
1029 BF3+ boron trifluoride cation 2B2C2v
1030 BF3+ boron trifluoride cation   
1031 AlF3 Aluminum trifluoride 1A1'D3h
1032 BClF2 Chlorodifluoroborane   
1033 ScF3 Scandium trifluoride 1A1'D3h
1034 BCl3 Borane, trichloro- 1A1'D3h
1035 BCl3+ Boron Trichloride cation   
1036 GaF3 Gallium trifluoride 1A1'D3h
1037 GaCl3 Gallium trichloride 1A1'D3h
1038 BBr3 Boron tribromide 1A1'D3h
1039 CF3- Trifluoromethyl anion 1A1C3v
1040 CF3+ Trifluoromethyl cation 1A1'D3h
1041 CF2Cl difluorochloromethyl radical   
1042 SiF3 Silicon trifluoride radical 2A1C3v
1043 SiF3+ Silicon trifluoride cation 1A1'D3h
1044 CFCl2 dichlorofluoromethyl radical   
1045 CBr3 tribromomethyl radical   
1046 FOOF Perfluoroperoxide 1AC2
1047 ClO2F Chloryl fluoride 1A'Cs
1048 F2SO Thionyl Fluoride 1A'Cs
1049 ClOOCl Dichlorine dioxide 1AC2
1050 SSCl2 Thiothionyl chloride   
1051 NF3 Nitrogen trifluoride 1A1C3v
1052 NCl3 nitrogen trichloride 1A1C3v
1053 SbF3 Antimony Trifluoride   
1054 AsCl3 Arsenous trichloride 1A1C3v
1055 SbCl3 Antimony Trichloride   
1056 NBr3 Nitrogen Tribromide 1A1C3v
1057 PBr3 Phosphorus tribromide 1A1C3v
1058 NI3 Nitrogen triiodide   
1059 PI3 Phosphorus triiodide   
1060 SF3 Sulfur trifluoride 2A'Cs
1061 ClF3 Chlorine trifluoride 1A1'D3h
1062 ClF3 Chlorine trifluoride 1A1C2v
1063 IF3 iodone trifluoride   
1064 HClO3 Chloric Acid 1A'Cs
1065 HClO3 Chloric Acid 1AC1
1066 CHF3 Methane, trifluoro- 1A1C3v
1067 SiHF3 trifluorosilane   
1068 CDCl3 trichloromethane-d 1A1C3v
1069 CHCl3 Chloroform 1A1C3v
1070 CHBrF2 Methane, bromodifluoro- 1A'Cs
1071 CHFClBr fluorochlorobromomethane 1AC1
1072 CHBrCl2 Methane, bromodichloro- 1A'Cs
1073 CHF2I difluoroiodomethane   
1074 CHBr2F dibromofluoromethane   
1075 CHFClI fluorochloroiodomethane   
1076 NF3H+ protonated nitrogen trifluoride 1A1C3v
1077 AsF3H+ Arsenic trifluoride, protonated   
1078 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1079 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1080 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1081 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1082 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1083 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1084 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1085 C2H4F2 1,2-difluoroethane 1AgC2H anti
1086 C2H4F2 1,2-difluoroethane 1AC2 gauche
1087 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1088 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1089 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1090 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1091 CH2BrCH2Cl 1-bromo-2-chloroethane   
1092 CH2BrCH2Cl 1-bromo-2-chloroethane   
1093 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1094 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1095 CH2CHCH2F Allyl Fluoride   
1096 CH2CHCH2F Allyl Fluoride   
1097 CH3CHCHF trans-1-Fluoro-1-propene   
1098 CH2FCH2OH 2-fluoroethanol   
1099 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1100 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1101 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1102 CH2FCH2CH3 1-Fluoropropane   
1103 CH3CHFCH3 2-Fluoropropane 1A'Cs
1104 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1105 CH3CH2CH2Br n-propyl bromide 1A'Cs
1106 CH3CHBrCH3 i-propyl bromide 1A'Cs
1107 B5H9 pentaborane9   
1108 C5H4 pentatetraene   
1109 C5H5 cyclopentadienyl radical 2B1C2v
1110 C5H6 Propellane 1A1D3h
1111 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1112 C5H8 1-pentyne 1A'Cs
1113 C5H8 Bicyclo[1.1.1]pentane   
1114 C5H8 Ethenylcyclopropane 1A'Cs
1115 CH2CHCH2CH2CH3 1-pentene 1AC1
1116 CH2N4 1H-Tetrazole 1A'Cs
1117 C3H3N2 imidazolyl radical 2B1C2v
1118 C3H3N2- imidizolyl anion 1A1C2v
1119 C4H4N pyrrolide radical 2A2C2v
1120 C4H4N- pyrrolide anion 1A1C2v
1121 C3H4N2 1H-Imidazole 1A'Cs
1122 C3H4N2 2H-Imidazole 1A1C2v
1123 C3H4N2 4H-Imidazole 1A'Cs
1124 C4H5N Pyrrole 1A1C2v
1125 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1126 C4H6N+ pyrrole, beta-protonated 1A'Cs
1127 C4H6N+ pyrrole, protonated 1A1C2v
1128 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1129 CH3CH2CH2CN Butanenitrile 1A'Cs
1130 NH(C2H5)2 diethylamine 1A'Cs
1131 NC4H12+ tetramethyl ammonium cation 1A1Td
1132 C3O2 Carbon suboxide 1ΣGD∞h
1133 B2O3 diboron trioxide   
1134 B2O3 diboron trioxide   
1135 MgCO3 Magnesium Carbonate 1A1C2v
1136 BeCO3 Beryllium Carbonate 1A1C2v
1137 ONONO Nitrosyl nitrite 1A1C2v
1138 HOONO2 peroxy nitric acid 1AC1
1139 HSO4- bisulfate anion 1A'Cs
1140 C3H2O2 Propiolic acid 1A'Cs
1141 CHOCOOH oxo acetic acid 1A'Cs
1142 CHOOCHO diformyl ether   
1143 H2SeO4 Selenic acid 1AC2
1144 C3H3NO Isoxazole 1A'Cs
1145 C3H3NO Oxazole 1A'Cs
1146 C3H3NS Thiazole   
1147 H3PO4 Phosphoric Acid 1AC3
1148 C4H4O Furan 1A1C2
1149 CH3COCCH 3-butyn-2-one 1A'Cs
1150 C4H4Se selenophene   
1151 C3H4O2 Methyl glyoxal 1A'Cs
1152 HOCHCCHOH allenediol 1AC2
1153 C2H4O3 1,2,3-trioxolane 1A'Cs
1154 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1155 CH3OCH2CN Methoxyacetonitrile 1AC1
1156 CH3SO2NH2 methanesulfonamide 1A'Cs
1157 CH2CHOCHCH2 Vinyl ether 1AC1
1158 CH2CHSCHCH2 Divinyl sulfide   
1159 CH3CH2COOH Propanoic Acid 1A'Cs
1160 HCOOC2H5 Ethyl formate 1A'Cs
1161 C2H6O2S Dimethyl sulfone 1A1C2v
1162 C4H8S Thiophene, tetrahydro- 1AC1
1163 C4H10O 1-Butanol 1A'Cs
1164 C4H10O Ethoxy ethane 1A1C2v
1165 C4H10O Methyl propyl ether 1AC1
1166 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1167 C4H9SH 1-Butanethiol   
1168 ClONO2 Chlorine nitrate 1A'Cs
1169 BrONO2 Bromine nitrate 1A'Cs
1170 SO2F2 Sulfuryl fluoride 1A1C2v
1171 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1172 CF2Cl2 difluorodichloromethane 1A1C2v
1173 TiF4 Titanium tetrafluoride 1A1Td
1174 CF3Br Bromotrifluoromethane 1A1C3v
1175 GeF4 Germanium tetrafluoride 1A1Td
1176 CCl4 Carbon tetrachloride 1A1Td
1177 CBrCl2F bromodichlorofluoromethane   
1178 CBrCl3 Methane, bromotrichloro- 1A1C3v
1179 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1180 GeCl4 Germanium Tetrachloride 1A1Td
1181 CBr2ClF dibromochlorofluoromethane   
1182 CBr2Cl2 dibromodichloromethane 1A1C2v
1183 CCl3I trichloroiodomethane   
1184 CFBr3 fluorotribromomethane 1A1C3v
1185 CFClBrI fluorochlorobromoiodomethane   
1186 CBr3Cl tribromochloromethane 1A1C3v
1187 CF2I2 difluorodiiodomethane   
1188 CBr4 Carbon tetrabromide 1A1Td
1189 CCl2I2 dichlorodiiodomethane   
1190 SiBr4 Silicon tetrabromide 1A1Td
1191 GeBr4 Germanium tetrabromide   
1192 CI4 tetraiodomethane   
1193 SiI4 silicon tetraiodide   
1194 ClOF3 Chlorine trifluoride oxide 1A'Cs
1195 SF4 Sulfur tetrafluoride 1A1C2v
1196 SeF4 Selenium tetrafluoride   
1197 SCl4 Sulfur tetrachloride   
1198 HClO4 perchloric acid 1ACs
1199 CF3OH trifluoromethanol 1A'Cs
1200 CH2ClCCCl 1,3-dichloropropyne   
1201 CHCl2CCH 3,3-dichloropropyne   
1202 CHCl2CHO dichloroacetaldehyde 1AC1
1203 CHCl2CHO dichloroacetaldehyde   
1204 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1205 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1206 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1207 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1208 SiCl3CH3 methyltrichlorosilane 1A1C3v
1209 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1210 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1211 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1212 CH2FCH2CH2F 1,3-difluoropropane   
1213 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1214 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1215 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1216 XeF4 Xenon tetrafluoride   
1217 C2H2N2O Furazan   
1218 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1219 NH3BF3 Amminetrifluoroboron 1A1C3v
1220 C6H2 hexatriyne 1ΣgD∞h
1221 C6H5- phenyl anion 1A1C2v
1222 C6H6 Prismane   
1223 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1224 C6H6 Benzene 1A1gD6h
1225 C6H6 Benzvalene 1A1C2v
1226 C6H6 Dewar Benzene   
1227 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1228 C6H6 Trimethylenecycopropane 1A'D3h
1229 C6H7+ benzene, protonated 1A1C2v
1230 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1231 C6H10 1,5-Hexadiene 1AgC2
1232 C6H10 3-Hexyne 1A1C2v
1233 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1234 C6H12 (E)-2-Hexene 1AC1
1235 C6H12 (E)-hex-3-ene 1AGCi
1236 C6H12 (Z)-hex-2-ene 1AC1
1237 C6H12 (Z)-hex-3-ene 1AC2
1238 C6H12 2,3-dimethylbut-1-ene 1A'C2
1239 C6H12 hex-1-ene 1A'Cs
1240 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1241 C4H2N2 Fumaronitrile 1AgC2h
1242 C5H6N+ Pyridinium 1A1C2v
1243 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1244 Na2CO3 Sodium Carbonate 1A1C2v
1245 MgSO4 Magnesium Sulfate 1A1C2v
1246 N2O4 Dinitrogen tetroxide 1AgD2d
1247 C3H2O3 vinylene carbonate   
1248 C2H2O4 Oxalic Acid 1AgC2h
1249 C2H4N2S2 Ethanedithioamide 1AGC2h
1250 C2H4CO3 Ethylene carbonate 1A1C2v
1251 C2H4CO3 Ethylene carbonate 1AC2
1252 C2H4O4 Formic acid dimer 1AGC2h
1253 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1254 C5H6O 2H-Pyran   
1255 C5H6O 2-methylfuran 1A'Cs
1256 C5H6O 3-Methylfuran 1A'Cs
1257 C5H6O Pentadienal   
1258 C4H6O2 γ–Butyrolactone 1AC1
1259 C4H6O2 Crotonic Acid 1A'Cs
1260 C3H6O3 1,3,5-Trioxane 1A1C1
1261 C3H6S3 1,3,5-Trithiane 1A1C3v
1262 C4H7NO Ethoxyacetonitrile 1A'Cs
1263 C3H7ONO Propyl nitrite 1AC1
1264 C5H8O Cyclopentanone 1AC2
1265 C5H8O Methyl cyclopropyl ketone 1A'Cs
1266 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1267 C4H8O2 Ethyl acetate 1A'Cs
1268 C5H10O 2-methylbutyraldehyde 1AC1
1269 C5H10O 3-Pentanone 1A1C2v
1270 C4F2 difluorobutadiyne   
1271 ClCOClCO Oxalyl chloride 1AGC2h
1272 B2Cl4 Diboron tetrachloride 1A1D2
1273 C2ClF3 Ethene, chlorotrifluoro-   
1274 CF2CCl2 difluorodichloroethylene 1A1C2v
1275 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1276 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1277 C2Br4 tetrabromoethene   
1278 CF3OF Trifluoromethylhypofluorite 1A'Cs
1279 SiF5- silicon pentafluoride anion   
1280 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1281 PF5 Phosphorus pentafluoride 1A1'D3h
1282 SF5 Sulfur pentafluoride 2A1C4v
1283 SF5+ pentafluoro sulfur cation 1A1'D3h
1284 IF5 pentafluoroiodine   
1285 CF3CHO trifluoroacetaldehyde 1A'Cs
1286 CCl3CHO trichloroacetaldehyde 1A'Cs
1287 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1288 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1289 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1290 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1291 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1292 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1293 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1294 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1295 CF3COOH trifluoroacetic acid 1A'Cs
1296 C4H3ClO Furan, 2-chloro 1A'Cs
1297 C4H3ClO Furan,3-chloro 1A'Cs
1298 C4H8O2 Butanoic acid 1AC1
1299 C7H7 cycloheptatrienyl radical 2A2C2v
1300 C7H7+ cycloheptatrienyl cation 1A1'D7h
1301 C7H14 cycloheptane 1AC2
1302 CH(CN)3 tricyanomethane   
1303 HN=C=C(CN)2 Dicyanoketenimine   
1304 C6H15N triethylamine 1AC3
1305 C5H4O2 furfural 1A'OCCO cis
1306 C5H4O2 furfural 1A'OCCO trans
1307 C6H6O 2,5-Cyclohexadienone 1A1C2v
1308 HO2CCHNH2CH2OH Serine 1AC1
1309 C5H8O2 Acetylacetone 1AC2
1310 C7H10 Norbornene   
1311 C6H12O Oxepane   
1312 C3H7OC3H7 di-n-propyl ether 1A1C2v
1313 C3H7OC3H7 di-n-propyl ether 1AC2
1314 F2CCCF2 tetrafluoroallene   
1315 CF3COO- trifluoro acetate anion 1A'Cs
1316 CF3COF trifluoroacetyl fluoride 1A'Cs
1317 PF6 Hexafluorophosphate neutral 2B2C2v
1318 PF6- Hexafluorophosphate ion 1A1GOh
1319 SF6 Sulfur Hexafluoride 1A1GOh
1320 SeF6 Selenium hexafluoride 1A1GOh
1321 SF5Cl sulfur chloropentafluoride 1A1C4v
1322 CF3CHF2 pentafluoroethane 1A'Cs
1323 C8H6 Calicene 1A1C2v
1324 C8H6 benzocyclobutadiene 1A1C2v
1325 C8H6 Pentalene 1AgC2h
1326 C8H8 cubane 1A1GOh
1327 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1328 C8H16 cyclooctane 1A1D4d
1329 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1330 C6H12N2 Triethylenediamine 1A1D3
1331 S4N4 Tetrasulfur tetranitride   
1332 C6H5CHO benzaldehyde 1A'Cs
1333 C5H9NO2 Proline 1AC1
1334 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1335 C4F4 tetrafluorcyclobutadiene 1AGC2h
1336 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1337 CF3CF2Cl pentafluorochloroethane 1A'Cs
1338 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1339 C2Cl6 hexachloroethane 1A1gD3d
1340 C6H4F2 1,4-difluorobenzene 1AgD2h
1341 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1342 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1343 C6H4Cl2 1,4-dichlorobenzene   
1344 C6H5NO nitrosobenzene 1A'Cs
1345 C9H8 Indene 1A'Cs
1346 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1347 C9H12 n-propyl benzene 1A'Cs
1348 C9H20 Nonane 1A1C2v
1349 C(CN)4 tetracyanomethane 1A1Td
1350 C5H4N4 purine 1ACs
1351 C3H3N3O3 cyanuric acid 1A1'D3h
1352 CH3COC6H5 acetophenone 1AC1
1353 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1354 C3F6 hexafluoropropene   
1355 C6H3F3 Benzene trifluoride 123 1A1C2v
1356 C8H18O 1-Octanol   
1357 C10H8 Azulene 1A1C2v
1358 C10H8 naphthalene 1AgD2h
1359 C10H10 bullvalene   
1360 C6N4 Tetracyanoethylene 1AGD2h
1361 C10H22 Decane 1AGC2h
1362 C4F6 perfluorobutadiene 1AgC2h
1363 C4F6 perfluorobutadiene 1AC2
1364 B12H12-- Dodecahydrododecaborate(2-)   
1365 C12H8 biphenylene 1AgD2h
1366 C12H10 Heptalene 1AC2
1367 C6H12O6 Inositol 1A1GD3d
1368 S2F10 disulphur decafluoride   
1369 C13H10 Fluorene   
1370 C14H14 Bibenzyl 1AC2
1371 C12H10N2 azobenzene 1AGC2h
1372 C6H5COC6H5 benzophenone 1AC2
1373 C16H10 Pyrene 1AgD2h
1374 C19H16 Triphenylmethane 1AC3
1375 C24H12 Coronene 1A1GD6h
1376 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H+ Hydrogen atom cation h+  
5 D2 Deuterium diatomic d2  
6 HD Deuterium hydride hd  
7 H3+ hydrogen trimer cation h3+  
8 He- Helium atom anion he-  
9 HeH Helium hydride heh  
10 Na- Sodium atom anion na-  
11 K- Potassium atom anion k-  
12 K+ Potassium atom cation k+  
13 Cu Copper atom cu  
14 Cu- Copper atom anion cu-  
15 Cu+ Copper atom cation cu+  
16 LiH- lithium hydride anion lih-  
17 NaH- sodium hydride anion nah-  
18 CuH Copper monohydride cuh  
19 Be- Beryllium atom anion be-  
20 Mg- Magnesium atom anion mg-  
21 Ca Calcium atom ca  
22 Ca- Calcium atom anion ca-  
23 Ca+ Calcium atom cation ca+  
24 Zn Zinc atom zn  
25 Zn- Zinc atom anion zn-  
26 Zn+ Zinc atom cation zn+  
27 BeH- berylium monohydride anion beh-  
28 BeH+ beryllium monohydride cation beh+  
29 MgH- magnesium monohydride anion mgh-  
30 MgH+ magnesium monohydride cation mgh+  
31 ZnH Zinc monohydride znh  
32 CaH2 Calcium Hydride cah2  
33 ZnH2 Zinc hydride znh2  
34 B- Boron atom anion b-  
35 BH- boron monohydride anion bh-  
36 BH+ boron monohydride cation bh+  
37 AlH aluminum monohydride alh  
38 AlH- aluminum monohydride anion alh-  
39 AlH+ aluminum monohydride cation alh+  
40 BH2 boron dihydride bh2  
41 AlH2 aluminum dihydride alh2  
42 AlH2- aluminum dihydride anion alh2-  
43 AlH2+ aluminum dihydride cation alh2+  
44 BH3- boron trihydride anion bh3-  
45 AlH3+ aluminum trihydride cation alh3+  
46 AlH4- Aluminum tetrahydride anion alh4-  
47 C- Carbon atom anion c-  
48 Ti Titanium atom ti  
49 Ti- Titanium atom anion ti-  
50 Ti+ Titanium atom cation ti+  
51 CH- methylidyne anion ch-  
52 CH+ Methylidyne cation ch+  
53 SiH2- silicon dihydride anion sih2-  
54 SiH2+ silicon dihydride cation sih2+  
55 SiH3- Silyl anion sih3-  
56 CH4+ Methane cation ch4+  
57 SiH4+ Silane cation sih4+  
58 N- Nitrogen atom anion n-  
59 P- Phosphorus atom anion p-  
60 P+ Phosphorus atom cation p+  
61 NH Imidogen nh  
62 NH- Imidogen anion nh-  
63 NH+ imidogen cation nh+  
64 PH- phosphorus monohydride anion ph-  
65 PH+ phosphorus monohydride cation ph+  
66 ND2 Amidogen-d2 nd2  
67 NH2- amino anion nh2-  
68 PH2 Phosphino radical ph2  
69 PH2- Phosphino anion ph2-  
70 PH2+ Phosphino cation ph2+  
71 AsH2 Arsenic dihydride ash2  
72 ND3 Ammonia-d3 nd3  
73 O- Oxygen atom anion o-  
74 Cr Chromium atom cr  
75 DO Hydroxyl-d od  
76 DS Mercapto-d ds  
77 D2O Deuterium oxide d2o  
78 D2S Hydrogen sulfide-d2 d2s  
79 Mn Manganese atom mn  
80 I Iodine atom iodine  
81 I- Iodine atom anion iodine-  
82 I+ Iodine atom cation iodine+  
83 DF Hydrofluoric acid-d df  
84 DCl Hydrochloric acid-d dcl  
85 HI Hydrogen iodide hi  
86 HI+ Hydrogen iodide cation hi+  
87 H2F+ dihydrogen fluoride cation h2f+  
88 H2I+ Iodonium h2i+  
89 Ne- Neon atom anion ne-  
90 Ar- Argon atom anion ar-  
91 Ar+ Argon atom cation ar+  
92 Fe Iron atom fe  
93 NeH+ neon hydrogen cation neh+  
94 Co Cobalt atom cobalt  
95 Ni Nickel atom ni  
96 Li2- lithium diatomic anion li2-  
97 Li2+ lithium diatomic cation li2+  
98 NaLi- lithium sodium anion lina-  
99 NaLi+ lithium sodium cation lina+  
100 Cu2 Copper diatomic cu2  
101 Be2- Beryllium diatomic anion be2-  
102 Be2+ Beryllium diatomic cation be2+  
103 Mg2- magnesium diatomic anion mg2-  
104 Mg2+ magnesium diatomic cation mg2+  
105 B2- Boron diatomic anion b2-  
106 Al2 Aluminum diatomic al2  
107 Al2- aluminum diatomic anion al2-  
108 Al2+ aluminum diatomic cation al2+  
109 BC- boron monocarbide anion bc-  
110 BC+ boron monocarbide cation bc+  
111 C2- carbon diatomic anion c2-  
112 SiC- silicon monocarbide anion sic-  
113 SiC+ silicon monocarbide cation sic+  
114 Si2 Silicon diatomic si2  
115 Si2- silcon diatomic anion si2-  
116 Si2+ silcon diatomic cation si2+  
117 C2H+ Ethynyl cation c2h+  
118 ZnCH2 Zinc methylene znch2  
119 CCH2 vinylidene vinylidene  
120 CuCH3 monomethyl copper cuch3  
121 ZnCH3 Zinc monomethyl znch3  
122 CH3CH methylmethylene ch3ch  
123 CH2SiH2 silaethylene ch2sih2  
124 C2H5+ Ethyl cation c2h5+  
125 CH3SiH3 methyl silane ch3sih3  
126 LiN+ Lithium Nitride cation lin+  
127 BeN- Beryllium mononitride anion ben-  
128 BN- boron nitride anion bn-  
129 AlN- aluminum mononitride anion aln-  
130 AlN+ aluminum mononitride cation aln+  
131 BN+ boron nitride cation bn+  
132 AlN Aluminum nitride aln  
133 CN+ Cyano cation cn+  
134 CP Carbon monophosphide cp  
135 CP- carbon monophosphide anion cp-  
136 CP+ carbon monophosphide cation cp+  
137 SiN Silicon nitride sin  
138 SiN- silicon mononitride anion sin-  
139 SiN+ silicon mononitride cation sin+  
140 SiP- Silicon monophosphide anion sip-  
141 SiP+ Silicon monophosphide cation sip+  
142 TiN Titanium mononitride tin  
143 PN- phosphorus nitride anion pn-  
144 PN+ phosphorus nitride cation pn+  
145 P2- phosphorus diatomic anion p2-  
146 P2+ phosphorus diatomic cation p2+  
147 SbN Antimony nitride sbn  
148 As2 Arsenic diatomic as2  
149 HNB hydrogen nitrogen boron hnb  
150 HNC hydrogen isocyanide hnc  
151 HCN- Hydrogen cyanide anion hcn-  
152 HCP Phosphaethyne hcp  
153 NNH Dinitrogen monohydride nnh  
154 HPO Hydrogen phosphorus oxide hpo  
155 HPO+ Hydrogen phosphorus oxide cation hpo+  
156 CNH2+ N-protonated hydrogen isocyanide cnh2+  
157 H2CN+ hydrocyanonium cation h2cn+  
158 HCNH+ N-protonated HCN hcnh+  
159 P2H4 Diphosphine p2h4  
160 CH3PH2 Methyl phosphine ch3ph2  
161 CH3NH3+ protonated methylamine ch3nh3+  
162 LiO- lithium oxide anion lio-  
163 LiO+ lithium oxide cation lio+  
164 NaO- sodium oxide anion nao-  
165 NaO+ sodium oxide cation nao+  
166 CuO Copper Monoxide cuo  
167 BeO- Beryllium monoxide anion beo-  
168 BeS beryllium sulfide bes  
169 MgO magnesium oxide mgo  
170 MgO- magnesium oxide anion mgo-  
171 MgO+ magnesium oxide cation mgo+  
172 MgS magnesium sulfide mgs  
173 MgS- magnesium sulfide anion mgs-  
174 MgS+ magnesium sulfide cation mgs+  
175 ZnO zinc monoxide zno  
176 ZnS Zinc sulfide zns  
177 BeS- Beryllium monosulfide anion bes-  
178 BeS+ Beryllium monosulfide cation bes+  
179 BO- boron monoxide anion bo-  
180 AlO Aluminum monoxide alo  
181 AlO- Aluminum monoxide anion alo-  
182 AlO+ aluminum monoxide cation alo+  
183 BS boron sulfide bs  
184 BS- boron monosulfide anion bs-  
185 BS+ boron monosulfide cation bs+  
186 AlS Aluminum sulfide als  
187 AlS- aluminum monosulfide anion als-  
188 AlS+ aluminum monosulfide cation als+  
189 BO+ boron monoxide cation bo+  
190 CS carbon monosulfide cs  
191 CS- carbon monosulfide anion cs-  
192 CS+ carbon monosulfide cation cs+  
193 SiO- silicon monoxide anion sio-  
194 SiO+ silicon monoxide cation sio+  
195 SiS- silicon monosulfide anion sis-  
196 SiS+ silicon monosulfide cation sis+  
197 CSe- Carbon monoselenide anion cse-  
198 CSe+ Carbon monoselenide cation cse+  
199 NS+ nitrogen sulfide cation ns+  
200 PO- phosphorus monoxide anion po-  
201 PO+ phosphorus monoxide cation po+  
202 PS- phosphorus monosulfide anion ps-  
203 PS+ phosphorus monosulfide cation ps+  
204 AsO Arsenic monoxide aso  
205 SO- sulfur monoxide anion so-  
206 S2- sulfur diatomic anion s2-  
207 S2+ sulfur diatomic cation s2+  
208 SeO- selenium monoxide anion seo-  
209 SeO+ selenium monoxide cation seo+  
210 SeS Selenium monosulfide ses  
211 SeS- selenium monosulfide anion ses-  
212 SeS+ selenium monosulfide cation ses+  
213 Se2- selenium diatomic anion se2-  
214 Se2+ selenium diatomic cation se2+  
215 NaOH sodium hydroxide naoh  
216 MgOH magnesium hydroxide mgoh  
217 CaOH Calcium monohydroxide caoh  
218 HCS Thioformyl radical hcs  
219 HCS- Thioformyl anion hcs-  
220 HCS+ Thioformyl cation hcs+  
221 HNO- Nitrosyl hydride anion hno-  
222 HNS Sulfur imide hns  
223 HO2- Hydroperoxy anion ho2-  
224 CH3O Methoxy radical ch3o  
225 CH3S thiomethoxy ch3s  
226 CH3SeH Methane selenol ch3seh  
227 H2ONH3 Water Ammonia Dimer h2onh3  
228 LiCl- lithium chloride anion licl-  
229 LiCl+ lithium chloride cation licl+  
230 NaF- sodium fluoride anion naf-  
231 KF Potassium Fluoride kf  
232 NaCl- sodium chloride anion nacl-  
233 NaCl+ sodium chloride cation nacl+  
234 KCl Potassium Chloride kcl  
235 CuF Copper monofluoride cuf  
236 LiBr- lithium bromide anion libr-  
237 LiBr+ lithium bromide cation libr+  
238 CuCl Copper monochloride cucl  
239 NaBr Sodium Bromide nabr  
240 NaBr- sodium bromide anion nabr-  
241 NaBr+ sodium bromide cation nabr+  
242 KBr Potassium Bromide kbr  
243 KI Potassium Iodide ki  
244 LiF- lithium fluoride anion lif-  
245 BeF Beryllium monofluoride bef  
246 BeF+ Beryllium monofluoride cation bef+  
247 BeCl beryllium monochloride becl  
248 MgF Magnesium monofluoride mgf  
249 MgF- magnesium fluoride anion mgf-  
250 CaF Calcium monofluoride caf  
251 MgCl magnesium monochloride mgcl  
252 MgCl- magnesium monochloride anion mgcl-  
253 MgCl+ magnesium monochloride cation mgcl+  
254 CaCl calcium monochloride cacl  
255 ZnF- Zinc monofluoride anion znf-  
256 ZnF+ Zinc monofluoride cation znf+  
257 ZnCl Zinc monochloride zncl  
258 BeCl- beryllium monochloride anion becl-  
259 BeCl+ beryllium monochloride cation becl+  
260 BF- Boron monofluoride anion bf-  
261 BF+ Boron monofluoride cation bf+  
262 AlF- Aluminum monofluoride anion alf-  
263 AlF+ Aluminum monofluoride cation alf+  
264 BCl boron monochloride bcl  
265 BCl- boron monochloride anion bcl-  
266 BCl+ boron monochloride cation bcl+  
267 AlCl- aluminum monochloride anion alcl-  
268 AlCl+ aluminum monochloride cation alcl+  
269 CF- carbon monofluoride anion cf-  
270 CF+ carbon monofluoride cation cf+  
271 CCl carbon monochloride ccl  
272 CCl- carbon monochloride anion ccl-  
273 CCl+ carbon monochloride cation ccl+  
274 SiCl- silicon monochloride anion sicl-  
275 SiCl+ silicon monochloride cation sicl+  
276 NF nitrogen fluoride nf  
277 NF- nitrogen monofluorine anion nf-  
278 NF+ nitrogen monofluoirde cation nf+  
279 NCl- nitrogen monochloride anion ncl-  
280 NCl+ nitrogen monochloride cation ncl+  
281 PF phosphorus monofluoride pf  
282 PF- phosphorus monofluoride anion pf-  
283 PF+ phosphorus monofluoride cation pf+  
284 PCl phosphorus chloride pcl  
285 PCl- phosphorus monochloride anion pcl-  
286 PCl+ phosphorus monochloride cation pcl+  
287 SbF Antimony monofluoride sbf  
288 SbCl Antimony monochloride sbcl  
289 FO- flourine oxide anion fo-  
290 FO+ fluorine monoxide cation fo+  
291 ClO- chlorine monoxide anion clo-  
292 SF- sulfur monofluoride anion sf-  
293 SCl- sulfur monochloride anion scl-  
294 IO Iodine monoxide io  
295 ClF- clorine monofluoride anion clf-  
296 BrF- bromine fluoride anion brf-  
297 BrF+ bromine fluoride cation brf+  
298 BrCl- bromine chloride anion brcl-  
299 BrCl+ bromine chloride cation brcl+  
300 I2 Iodine diatomic i2  
301 DOCl Hypochlorous acid-d docl  
302 FHF Hydrogen difluoride fhf  
303 NH2F monofluoroamine nh2f  
304 H2F2 Hydrogen fluoride dimer h2f2  
305 CH3I methyl iodide ch3i  
306 C3+ carbon trimer cation c3+  
307 C3H3 Propargyl radical propargyl  
308 C3H3- Propargyl anion c3h3-  
309 C3H3+ cyclopropenyl cation cpr+  
310 C3H3+ Propargyl cation c3h3+  
311 Zn(CH3)2 dimethyl zinc dmz  
312 SiH2(CH3)2 dimethylsilane dms  
313 CuCN Copper cyanide cucn  
314 N3- azide anion n3-  
315 HCNN diazomethyl radical hcnn  
316 CH2N2 diazirine ch2n2  
317 CH2NN diazomethane ch2nn  
318 CH3NC methyl isocyanide ch3nc  
319 NHCHNH2 aminomethanimine cn2h4  
320 C2H5N Aziridine c2h5n  
321 CH2CHNH2 aminoethene aminoethene  
322 CH2NCH3 N-methylmethanimine nmm  
323 NH2BHNH2 diaminoborane nh2bhnh2  
324 CH3NHCH3 Dimethylamine ch3nhch3  
325 NH2CH2NH3+ diaminoethane, protonated pdam  
326 CNO- fulminate cno-  
327 NCO- cyanate nco-  
328 SCN thiocyanato radical scn  
329 SCN- thiocyanide anion scn-  
330 BO2 Boron dioxide bo2  
331 BO2- Boron dioxide anion bo2-  
332 BO2+ Boron dioxide cation bo2+  
333 N2O+ Nitrous oxide cation n2o+  
334 CO2- Carbon dioxide anion co2-  
335 OCS+ Carbonyl sulfide cation cos+  
336 SiO2 silicon dioxide sio2  
337 CS2+ Carbon disulfide cation cs2+  
338 NO2- Nitrogen dioxide anion no2-  
339 PO2 Phosphorus dioxide po2  
340 PO2- Phosphorus dioxide anion po2-  
341 PO2+ Phosphorus dioxide cation po2+  
342 O3- Ozone anion o3-  
343 O3+ Ozone cation o3+  
344 SO2- Sulfur dioxide anion so2-  
345 SO2+ Sulfur dioxide cation so2+  
346 CS2H+ Carbon disulfide, protonated cs2h+  
347 HNCO Isocyanic acid hnco  
348 HOCN cyanic acid hocn  
349 HCO2- formate anion hco2-  
350 HNNO nitrosoazane hnno  
351 HOCO+ Hydrocarboxyl cation hoco+  
352 HNO2 Nitrous acid hno2  
353 HNO2+ nitrous acid cation hno2+  
354 CH2CO+ Ketene cation ch2co+  
355 HCCOH ethynol hccoh  
356 CH2O2 Dioxirane diox  
357 CH2CHO Vinyloxy radical ch2cho  
358 CH3CO Acetyl radical ch3co  
359 CH3CO- Acetyl anion ch3co-  
360 CH3CO+ acetyl cation ch3co+  
361 CH2OOH CH2OOH radical ch2ooh  
362 CH3OO methylperoxy radical ch3oo  
363 CH3OO- methylperoxy anion ch3oo-  
364 CH3OO+ methylperoxy cation ch3oo+  
365 CH2CHOH ethenol ch2choh  
366 NH3CHO+ Formamide, N-Protonated nh3cho+  
367 CH3OOH Methyl peroxide ch3ooh  
368 H2OH2CO water formaldehyde dimer h2oh2co  
369 CH3OHH2O methanol water dimer ch3ohh2o  
370 H2OCH3OH water methanol dimer h2och3oh  
371 ZnF2 Zinc difluoride znf2  
372 FCN Cyanogen fluoride fcn  
373 ClCN chlorocyanogen clcn  
374 MgCl2 Magnesium dichloride mgcl2  
375 ZnCl2 Zinc dichloride zncl2  
376 CaF2 Calcium difluoride caf2  
377 BrNO Nitrosyl bromide brno  
378 CF2- Difluoromethylene anion cf2-  
379 CF2+ Difluoromethylene cation cf2+  
380 CCl2 dichloromethylene ccl2  
381 CCl2- dichloromethylene anion ccl2-  
382 CCl2+ dichloromethylene cation ccl2+  
383 SiCl2 Dichlorosilylene sicl2  
384 FOO Dioxygen monofluoride radical foo  
385 ClOO chloroperoxy radical cloo  
386 ClOO+ chloroperoxy cation cloo+  
387 OClO+ Chlorine dioxide cation oclo+  
388 ClS2 Sulfur chloride cls2  
389 NF2 Difluoroamino radical nf2  
390 NF2+ Difluoroamino cation nf2+  
391 F2O Difluorine monoxide f2o  
392 SF2+ sulfur difluoride cation sf2+  
393 Cl2O Dichlorine monoxide cl2o  
394 BrOCl Bromine hypochlorite brocl  
395 BrOBr Bromine oxide brobr  
396 HCCF+ fluoroacetylene cation hccf+  
397 HFCO formyl fluoride hfco  
398 COHCl Formyl chloride cohcl  
399 COHBr Formyl bromide cohbr  
400 BHF2 Difluoroborane bhf2  
401 BHCl2 Borane, dichloro- bhcl2  
402 HOClO Chlorous acid hoclo  
403 CH2FCl fluorochloromethane ch2fcl  
404 CH2CHF+ fluoroethene cation ch2chf+  
405 C2H3Cl Ethene, chloro- ch2chcl  
406 C2H3Br vinyl bromide c2h3br  
407 C2H5F fluoroethane c2h5f  
408 CH3CH2Cl Ethyl chloride c2h5cl  
409 CH3SiFH2 fluoromethylsilane ch3sifh2  
410 C2H5I Ethyl iodide c2h5i  
411 C4+ Carbon tetramer cation c4+  
412 C2H3CCH 1-Buten-3-yne c2h3cch  
413 H2CCCCH2 Butatriene h2cccch2  
414 C4H6 Cyclobutene c822355  
415 C4H6 Methylenecyclopropane c6142730  
416 CH2CCHCH3 1,2-Butadiene butad12  
417 CH3CCCH3 2-Butyne c503173  
418 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
419 CH3CHCHCH3 2-Butene, (E)- bute2e  
420 CH3CHCHCH3 2-Butene, (Z)- bute2z  
421 B(CH3)3 trimethylborane bme3  
422 Al(CH3)3 trimethyl aluminum tma  
423 C(CH3)3 Tert-butyl radical tbutyl  
424 CH2CH(CH3)2 Isobutyl radical isobutyl  
425 CH3CHCH2CH3 2-Butyl radical butyl2  
426 CH3CH(CH3)CH3 Isobutane isobutane  
427 SiH(CH3)3 trimethylsilane trimsi  
428 C2N2+ Cyanogen cation c2n2+  
429 P4 Phosphorus tetramer p4  
430 HCCCN Cyanoacetylene hcccn  
431 C3H3N acrylonitrile ch2chcn  
432 C3H7N Cyclopropylamine cpram  
433 C3H7N Azetidine azet  
434 C2H8N2 Ethylenediamine ethdiam  
435 CH3NHNHCH3 dimethyl hydrazine dmh  
436 CH3CH(NH2)CH3 2-Propanamine pram2  
437 N(CH3)3 Trimethylamine trimeam  
438 As(CH3)3 trimethyl arsine tmas  
439 Li2O2 dilithium dioxide li2o2  
440 Na2O2 disodium dioxide na2o2  
441 B2O2 Diboron dioxide b2o2  
442 CO3 Carbon trioxide co3  
443 CO3-- carbonate co3--  
444 NO3 Nitrogen trioxide no3  
445 SO3- Sulfur trioxide anion so3-  
446 SO3+ Sulfur trioxide cation so3+  
447 HCO3- bicarbonate anion hco3-  
448 C2H2CO cyclopropenone c2h2co  
449 HCCCHO 2-propynal hcccho  
450 C2H2O2+ Ethanedial cation c2h2o2+  
451 H2CS3 thiocarbonic acid h2cs3  
452 CH3COO- acetate anion ch3coo-  
453 CH3ONO Methyl nitrite ch3ono  
454 H3BO3 Boric acid h3bo3  
455 C3H4O 2-Propyn-1-ol c107197  
456 C3H4O allenol c9000071  
457 C3H4O Cyclopropanone cpone  
458 C3H4O Methylketene c6004440  
459 NH2CONH2+ Urea cation urea+  
460 NH2CSNH2 Thiourea thiourea  
461 C2H4O2 1,3-dioxetane c2h4o2  
462 CH3COOH Acetic acid ch3cooh  
463 CH3OCHO methyl formate ch3ocho  
464 CHOCH2OH hydroxy acetaldehyde haa  
465 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
466 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
467 HCOOHH2O Formic acid water dimer hcoohh2o  
468 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
469 CH3CONH2 Acetamide acetamide  
470 C3H6O Propylene oxide prox  
471 C3H6S Thietane thietane  
472 C3H6S Thiirane, methyl- methiirane  
473 C2H6O2 1,2-Ethanediol ethdiol  
474 CH3OOCH3 dimethylperoxide dmp  
475 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
476 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
477 CH3COHCH3+ acetone, protonated acetoneh+  
478 CH3CHOHCH3 Isopropyl alcohol isoproh  
479 C3H7SH 1-Propanethiol prsh  
480 CH3CHSHCH3 2-Propanethiol isoprsh  
481 CH3SCH2CH3 Ethane, (methylthio)- etsme  
482 H2OCH3OCH3 water dimethylether dimer h2och3och3  
483 Na2F2 Sodium Fluoride Dimer na2f2  
484 Na2Cl2 Disodium dichloride na2cl2  
485 C2F2 difluoroacetylene c2f2  
486 C2Cl2 dichloroacetylene c2cl2  
487 C2Cl2+ dichloroacetylene cation c2cl2+  
488 ClNO2 Nitryl chloride clno2  
489 BrONO Bromine nitrite brono  
490 N2F2 (Z)-Difluorodiazene n2f2_z  
491 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
492 COFCl Carbonic chloride fluoride cofcl  
493 CCl2O Phosgene cl2co  
494 COBr2 Carbonic dibromide cobr2  
495 BF3- Borane, trifluoro- anion bf3-  
496 AlF2Cl Aluminum chloride difluoride alclf2  
497 AlFCl2 Aluminum dichloride fluoride alcl2f  
498 AlCl3 Aluminum trichloride alcl3  
499 AlBr3 Aluminum Bromide albr3  
500 ClO3 Chlorine trioxide clo3  
501 ClO3- chlorate anion clo3-  
502 BrO3- Bromate anion bro3-  
503 CF3 Trifluoromethyl radical cf3  
504 CCl3 Trichloromethyl radical ccl3  
505 CCl3- Trichloromethyl anion ccl3-  
506 CCl3+ Trichloromethyl cation ccl3+  
507 SiCl3 trichlorosilyl radical sicl3  
508 SiCl3+ trichlorosilyl cation sicl3+  
509 FSSF Difluorodisulfane fssf  
510 S2F2 Thio-thionyl fluoride s2f2  
511 SOCl2 thionyl chloride socl2  
512 SeOCl2 selenium oxychloride seocl2  
513 NF3- Nitrogen trifluoride anion nf3-  
514 NF3+ Nitrogen trifluoride cation nf3+  
515 PF3 Phosphorus trifluoride pf3  
516 AsF3 Arsenic trifluoride asf3  
517 PCl3 Phosphorus trichloride pcl3  
518 AsBr3 Arsenic tribromide asbr3  
519 ClSSCl Disulfur dichloride s2cl2  
520 BrF3 Bromine trifluoride brf3  
521 CHF2Cl difluorochloromethane chf2cl  
522 CHFCl2 fluorodichloromethane chfcl2  
523 SiHCl3 Trichlorosilane sihcl3  
524 CHCl2I dichloroiodomethane chcl2i  
525 CHClBr2 Methane, dibromochloro- chclbr2  
526 CHBr3 bromoform chbr3  
527 CHI3 Iodoform chi3  
528 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
529 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
530 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
531 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
532 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
533 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
534 C2H2Br2 1,1-dibromoethene c2h2br2  
535 CH2FCHO Fluoroacetaldehyde ch2fcho  
536 CH3COF Acetyl fluoride ch3cof  
537 CH3COCl Acetyl Chloride ch3cocl  
538 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
539 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
540 CH2CFCH3 2-fluoropropene 2fpro  
541 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
542 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
543 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
544 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
545 C3H9O+ trimethyl oxonium cation c3h9o+  
546 C5H5- cylopentadienyl anion c5h5-  
547 C5H6 1,3-Cyclopentadiene c542927  
548 C5H6 1-Buten-3-yne, 2-methyl- c78808  
549 C5H6 3-Penten-1-yne, (E)- c2004695  
550 C5H6 3-Penten-1-yne, (Z)- c1574409  
551 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
552 C5H6 Cyclopropylacetylene c6746947  
553 C5H7 1,3-pentadienyl radical pdyl  
554 C5H7 cyclopentenyl radical cpyl  
555 C5H8 1,2-Butadiene, 3-methyl- c598254  
556 C5H8 1,2-Pentadiene c591957  
557 C5H8 1,3-Butadiene, 2-methyl- c78795  
558 C5H8 1,3-Pentadiene, (E)- c2004708  
559 C5H8 1,4-Pentadiene c591935  
560 C5H8 2,3-Pentadiene c591968  
561 C5H8 Cyclobutane, methylene- c1120565  
562 C5H8 Cyclopentene c142290  
563 CH3CCCH2CH3 2-Pentyne 2pentyne  
564 C5H10 1-Butene, 2-methyl- c563462  
565 C5H10 2-Butene, 2-methyl- c513359  
566 C5H10 2-Pentene, (E)- c646048  
567 C5H10 2-Pentene, (Z)- c627203  
568 C5H10 Cyclopentane c287923  
569 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
570 C5H11 2-Methylbut-2-yl radical c4348350  
571 C5H12 Butane, 2-methyl- buta2  
572 C5H12 Pentane pentane  
573 C5H12 Propane, 2,2-dimethyl- neopentane  
574 Si(CH3)4 tetramethylsilane tms  
575 N2O3 Dinitrogen trioxide n2o3  
576 C3H2N2 Malononitrile c3h2n2  
577 C2H3N3 1H-1,2,4-Triazole c288880  
578 C3H4N2 1H-Pyrazole 1hpyraz  
579 C4H5N (E)-2-Butenenitrile c627269  
580 C4H5N (Z)-2-Butenenitrile c1190767  
581 C4H5N 2H-pyrrole pyrrole2  
582 C4H5N 3H-pyrrole pyrrole3  
583 C4H5N Cyclopropanecarbonitrile c5500210  
584 CH2CHCH2CN Allylcyanide ch2chch2cn  
585 C3H6N2 3-Aminopropionitrile c151188  
586 C5H8 Bicyclo[2.1.0]pentane c185944  
587 C5H8 Spiropentane c157404  
588 C4H9N Cyclobutylamine cbam  
589 C4H9N Pyrrolidine pyrrolidine  
590 C3H10N2 1,2-Diaminopropane diampr12  
591 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
592 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
593 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
594 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
595 C3O2+ Carbon suboxide cation c3o2+  
596 CaCO3 Calcium Carbonate caco3  
597 PO4--- phosphate po4---  
598 SO4-- sulfate so4--  
599 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
600 H2SO4 Sulfuric acid h2so4  
601 CH3C(O)OO acetyl peroxy radical ch3coo2  
602 CH3NO3 Methyl nitrate ch3no3  
603 C4H4O+ Furan cation furan+  
604 C4H4S Thiophene furans  
605 C3H4O2 β–Propiolactone beta  
606 C3H4O2 2-Propenoic acid propenoic2  
607 C3H4O2 propanedial propanedial  
608 C3H4O2 propenalol propenalol  
609 C2H4O3 trioxolane124 triox  
610 HOCH2COOH Hydroxyacetic acid hac  
611 CH2CHCONH2 Acrylamide c79061  
612 CH5N3S Hydrazinecarbothioamide c79196  
613 H2NCH2COOH Glycine glycine  
614 C4H6O cis-2-butenal butenal2c  
615 C4H6O Cyclobutanone cbutone  
616 C4H6O Furan, 2,3-dihydro- furan23h  
617 C4H6O Furan, 2,5-dihydro- furan25h  
618 CHOCHCHCH3 2-Butenal butenal2  
619 C4H6S Thiophene, 2,3-dihydro- thiop23h  
620 C4H6S Thiophene, 2,5-dihydro- thiop25h  
621 C2H6N2O Urea, methyl- c598505  
622 C3H6O2 1,3-Dioxolane dioxolane  
623 CH3COOCH3 methyl acetate aame  
624 CH3SSSCH3 dimethyl trisulfide c2h6s3  
625 C3H7NO dimethylformamide dmf  
626 C3H7NO Propanamide propanam  
627 C2H3OC2H5 Ethene, ethoxy- c109922  
628 C4H8O Cyclobutanol c2919235  
629 C4H8O Furan, tetrahydro- thf  
630 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
631 CH3COCH2CH3 2-Butanone buta2one  
632 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
633 CHOCH2CH2CH3 Butanal butanal  
634 C3H8O2 1,3-Propanediol c504632  
635 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
636 C3H8O2 Methane, dimethoxy- c109875  
637 C3H8O2 Propylene glycol c57556  
638 C3H8S2 1,3-Propanedithiol c109808  
639 C4H10O 1-Propanol, 2-methyl- c78831  
640 C4H10O 2-Butanol, (.+/-.)- butanol2  
641 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
642 C4H10O Propane, 2-methoxy- c598538  
643 C4H10O+ 1-Butanol cation butanol1+  
644 C2H5SC2H5 Diethyl sulfide etset  
645 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
646 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
647 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
648 FNO3 Fluorine nitrate fno3  
649 TiCl4 Titanium tetrachloride ticl4  
650 ClO4- perchlorate anion clo4-  
651 BF4- tetrafluoroboron anion bf4-  
652 ClFO3 Perchloryl fluoride clfo3  
653 SO2Cl2 Sulfuryl chloride so2cl2  
654 F3NO Nitrogen trifluoride oxide f3no  
655 F3PO Phosphoryl fluoride pf3o  
656 Cl3PO Phosphoryl chloride pcl3o  
657 CF4 Carbon tetrafluoride cf4  
658 SiF4 Silicon tetrafluoride sif4  
659 CFCl3 Trichloromonofluoromethane cfcl3  
660 CCl4+ Carbon tetrachloride cation ccl4+  
661 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
662 SiCl4 Silane, tetrachloro- sicl4  
663 CF3I trifluoroiodomethane cf3i  
664 CBr3I tribromoiododmethane cbr3i  
665 C2HF3 Trifluoroethylene c2hf3  
666 C2HF3+ Trifluoroethylene cation c2hf3+  
667 CHClCCl2 Trichloroethylene chclccl2  
668 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
669 HSO3F Fluorosulfonic acid hso3f  
670 CHClCCHCl 1,3-dichloroallene chclcchcl  
671 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
672 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
673 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
674 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
675 NH3BCl3 Amminetrichloroboron nh3bcl3  
676 C3H5ClO Oxirane, (chloromethyl)- c106898  
677 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
678 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
679 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
680 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
681 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
682 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
683 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
684 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
685 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
686 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
687 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
688 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
689 C4H9F 1-fluorobutane butaf1  
690 CH3CHFCH2CH3 2-fluorobutane butaf2  
691 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
692 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
693 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
694 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
695 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
696 C6H4 Benzyne benzyne  
697 C6H5 phenyl phenyl  
698 C6H6 2,4-Hexadiyne hexadiyne  
699 C6H6 3,4-Dimethylenecyclobutene cb34m  
700 C6H6+ Benzene cation c6h6+  
701 C6H8 (E)-hexa-1,3,5-triene c821078  
702 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
703 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
704 C6H8 1,3-Cyclohexadiene cyhexadiene13  
705 C6H8 1,4-Cyclohexadiene cyhexadiene14  
706 C6H8 3-Methylenecyclopentene c930267  
707 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
708 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
709 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
710 C6H10 1,3-Hexadiene, (E)- hexdi13e  
711 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
712 C6H10 1,4-Hexadiene, (E)- hexdi14t  
713 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
714 C6H10 1-Butyne, 3,3-dimethyl- c917920  
715 C6H10 1-Hexyne hexyne1  
716 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
717 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
718 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
719 C6H10 2-Hexyne c764352  
720 C6H10 cyclohexene cyclohexene  
721 C6H10 Cyclopentene, 1-methyl- c693890  
722 C6H10 Cyclopentene, 3-methyl- c1120623  
723 C6H10 Cyclopentene, 4-methyl- c1759815  
724 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
725 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
726 C6H12 (E)-3-methylpent-2-ene c616126  
727 C6H12 (Z)-3-methylpent-2-ene c922623  
728 C6H12 2,3-dimethyl-but-2-ene tmeet  
729 C6H12 3-methylenepentane c760214  
730 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
731 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
732 C6H12 Cyclohexane cyclohexane  
733 C6H12 Cyclopentane, methyl- c96377  
734 C6H12 Ethylcyclobutane c4806615  
735 C6H14 Butane, 2,2-dimethyl- buta22  
736 C6H14 Butane, 2,3-dimethyl- buta23  
737 C6H14 Hexane hexane  
738 C6H14 Pentane, 2-methyl- penta2  
739 C6H14 Pentane, 3-methyl- penta3  
740 C4N2 2-Butynedinitrile c4n2  
741 C2H2N4 sym-tetrazine ttz  
742 C3H3N3 1,3,5-Triazine triazine135  
743 CH3N5 5-Aminotetrazole c4418615  
744 C4H4N2 1,3-Diazine diazine13  
745 C4H4N2 Pyrazine pyrazine  
746 C4H4N2 Pyridazine pyridazine  
747 C4H4N2 Succinonitrile c110612  
748 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
749 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
750 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
751 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
752 C5H5N E-2,4-pentadienenitrile bdcn  
753 C5H5N Pyridine pyridine  
754 B3N3H6 borazine borazine  
755 C6H6 Fulvene fulvene  
756 C4H6N2 1H-Imidazole, 2-methyl- c693981  
757 C5H7N (E)-2-Pentenenitrile c26294984  
758 C5H7N (E)-3-Pentenenitrile c16529661  
759 C5H7N (Z)-2-Pentenenitrile c25899507  
760 C5H7N 1H-Pyrrole, 1-methyl- c96548  
761 C5H7N Cyclobutanecarbonitrile c4426113  
762 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
763 C5H9N Butanenitrile, 2-methyl- c18936179  
764 C5H9N Pentanenitrile c110598  
765 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
766 C5H11N Cyclopentanamine cypentam  
767 C5H11N Piperidine piper  
768 C4H12N2 1,2-Butanediamine c4426486  
769 C4H12N2 2-Methyl-1,2-propanediamine c811938  
770 Li2CO3 Lithium Carbonate li2co3  
771 C2O4-- oxalate anion c2o4  
772 C2H3NO3 Oxamic acid oxamic  
773 C4H4O2 2(5H)-Furanone furanone  
774 C4H4O2 2-Oxetanone, 4-methylene- c674828  
775 C2H4N2O2 Oxalamide oxalamide  
776 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
777 C3H4S3 1,3-Dithiolane-2-thione c822388  
778 C4H5NO 3-Methylisoxazole isox3m  
779 C4H5NO Isoxazole, 5-methyl- c5765446  
780 C4H5NS 4-Methylthiazole c693958  
781 C5H6S Thiophene, 2-methyl- c554143  
782 C5H6S Thiophene, 3-methyl- c616444  
783 C4H6O2 2,3-Butanedione c431038  
784 C4H6O2 2-Propenoic acid, methyl ester c96333  
785 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
786 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
787 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
788 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
789 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
790 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
791 C4H6OS Vinyl sulfoxide c1115157  
792 CH6N4S Carbonothioic dihydrazide thiacarb  
793 C2H6N2O2 (E)-Azodioxymethane c37765154  
794 C2H6N2O2 Dimethylnitroamine c4164287  
795 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
796 C2H6O3S Sulfurous acid, dimethyl ester c616422  
797 C4H7NO 2-Pyrrolidinone c616455  
798 C4H7NO Methacrylamide c79390  
799 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
800 HCONH2CN2H4 formamide aminomethanimine dimer d13  
801 CH3CH(CH3)ONO Isopropyl nitrite c541424  
802 CH3CH(NH2)COOH Alanine alanine  
803 CH3NHCH2COOH Sarcosine sarcosine  
804 NH2CH2CH2COOH β–alanine betaalanine  
805 NH2COOC2H5 Urethane urethane  
806 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
807 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
808 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
809 NH2CONHC2H5 Urea, ethyl- c625525  
810 C4H8O2 1,3-Dioxane dioxan13  
811 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
812 C4H8O2 1,4-Dioxane dioxan14  
813 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
814 C4H8OS s-Ethyl thioacetate c625605  
815 C3H8O3 1,2,3-Propanetriol glycerin  
816 C3H8O2S (Methylsulfonyl)ethane c594434  
817 C4H9NO Butanamide c541355  
818 C4H9NO Propanamide, 2-methyl- c563837  
819 C5H10O 2-Butanone, 3-methyl- c563804  
820 C5H10O 2H-Pyran, tetrahydro- c142687  
821 C5H10O 2-Pentanone mpk  
822 C5H10O Cyclopentanol c96413  
823 C5H10O Oxetane, 3,3-dimethyl- c6921353  
824 C5H10O Pentanal pal  
825 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
826 C5H10S 3-Ethylthio-1-propene c5296628  
827 C5H10S Cyclopentanethiol c1679078  
828 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
829 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
830 C4H10O2 1,1-Dimethoxyethane c534156  
831 C4H10O2 1,3-Butanediol budiol13  
832 C4H10O2 1,4-Butanediol budiol14  
833 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
834 C4H10OS Diethyl sulfoxide c70291  
835 C4H10S2 1,4-Butanedithiol budisl14  
836 C4H11NO Diethylhydroxylamine c3710847  
837 C5H12O 1-Butanol, 2-methyl- c137326  
838 C5H12O 1-Butanol, 3-methyl- c123513  
839 C5H12O 1-Pentanol pentanol1  
840 C5H12O 2-Butanol, 3-methyl- c598754  
841 C5H12O 2-Pentanol peol2  
842 C5H12O 3-Pentanol pentan3ol  
843 C5H12O Butane, 1-methoxy- meobu  
844 C5H12O Propane, 1-ethoxy- proet  
845 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
846 C5H12S 1-Butanethiol, 2-methyl- c1878188  
847 C5H12S 1-Butanethiol, 3-methyl- c541311  
848 C5H12S 1-Pentanethiol c110667  
849 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
850 C5H12S 2-Butanethiol, 2-methyl- c1679090  
851 C5H12S 2-Butanethiol, 3-methyl- c2084186  
852 C5H12S Butane, 1-(methylthio)- c628295  
853 C5H12S Ethyl propyl sulfide c4110503  
854 C5H12S Propane, 2-(ethylthio)- c5145993  
855 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
856 CF3CN Acetonitrile, trifluoro- cf3cn  
857 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
858 B2F4 Diboron tetrafluoride b2f4  
859 C2F4 Tetrafluoroethylene c2f4  
860 C2F4+ Tetrafluoroethylene cation c2f4+  
861 C2FCl3 fluorotrichloroethene c2fcl3  
862 C2Cl4 Tetrachloroethylene c2cl4  
863 AsF5 Arsenic pentafluoride asf5  
864 PCl5 Phosphorus pentachloride pcl5  
865 SbCl5 Antimony pentachloride sbcl5  
866 BrF5 bromine pentafluoride brf5  
867 ClF5 chlorinepentafluoride clf5  
868 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
869 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
870 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
871 C4H8Cl2 1,4-Dichlorobutane c110565  
872 C4H8Cl2 Butane, 1,2-dichloro- c616217  
873 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
874 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
875 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
876 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
877 C5H11Cl Pentane, 1-chloro- pencl1  
878 C6H5CH2 benzyl radical benzyl  
879 C6H5CH3 toluene toluene  
880 C7H8 cycloheptatriene cht  
881 C7H8 Norbornadiene norbor  
882 C7H8 Quadricyclane qucy  
883 C7H12 Norbornane nor  
884 C7H16 2-methylhexane 2mhex  
885 C7H16 3-methylhexane hex3m  
886 C7H16 heptane heptane  
887 C6H7N 2-Methylpyridine mp  
888 C6H5NH2 aniline aniline  
889 C6H13N 2-Methylpiperidine pip2m  
890 C6H13N cyclohexanamine cham  
891 N2O5 Dinitrogen pentoxide n2o5  
892 C4H2O3 Maleic Anhydride malan  
893 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
894 C6H5O phenoxy radical phenoxy  
895 C5H5NO 2(1H)-Pyridinone c72762006  
896 C5H5NO 2(3H)-Pyridinone c9000048  
897 C5H5NO 2(5H)-Pyridinone c9000037  
898 C5H5NO 2-Pyridinol c109104  
899 C5H5NO 3(2H)-Pyridinone c9000004  
900 C5H5NO 3(4H)-Pyridinone c9000026  
901 C5H5NO 3(6H)-Pyridinone c9000015  
902 C5H5NO 3-Pyridinol c109002  
903 C5H5NO 4(1H)-Pryidinone c9000060  
904 C5H5NO 4(3H)-Pryidinone c9000059  
905 C5H5NO 4-Pyridinol c626642  
906 C6H5OH phenol phenol  
907 C6H6O 2,4-Cyclohexadienone c24599573  
908 C6H5SH Benzenethiol phsh  
909 C4H8O2S Sulfolane sulfolane  
910 CH(C2H3)3 trivinyl methane tvm  
911 C6H10O cyclohexanone chexo  
912 C6H12O hexanal c6h12o  
913 CF3COCl trifluoroacetyl chloride cf3cocl  
914 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
915 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
916 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
917 CCl3CHCl2 pentachloroethane ccl3chcl2  
918 C6H5F Fluorobenzene bzf  
919 C6H5Cl chlorobenzene bzcl  
920 C6H5Br bromobenzene bzbr  
921 C6H5CCH phenylacetylene phac  
922 C6H5CHCH2 Styrene styrene  
923 C8H8 cyclooctatetraene cot  
924 C6H5CH2CH3 Ethylbenzene etbz  
925 CH3C6H4CH3 meta-xylene mxylene  
926 CH3C6H4CH3 paraxylene pxylene  
927 C8H18 Octane c8h18  
928 C6H5CN phenyl cyanide phcn  
929 C4O4-- squarate dianion c4o4--  
930 S8 Octasulfur s8  
931 C6H4O2 parabenzoquinone pbq  
932 C4H4N2O2 Uracil uracil  
933 C6H5OCH3 Anisole anisole  
934 C6H12O2 Methyl pivalate c598981  
935 C6H12O2 Hexanoic acid hexa  
936 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
937 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
938 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
939 C2F6 hexafluoroethane c2f6  
940 IF7 Iodine heptafluoride if7  
941 C6H4F2 metadifluorobenzene mdfb  
942 C6H4F2 orthodifluorobenzene odfb  
943 C8H7N Indole indole  
944 C6H5NO2 Nitrobenzene c6h5no2  
945 C6H5COOH benzoic acid benzo  
946 C10H16 adamantane adamantane  
947 C6N4- tetracyanoethylene anion tcne-  
948 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
949 C3F8 perfluoropropane c3f8  
950 Fe(CO)5 Iron pentacarbonyl ipc  
951 Fe(C5H5)2 ferrocene fecp2  
952 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
953 C12H8 Acenaphthylene acenaph  
954 C12H10 biphenyl biphenyl  
955 C6F6 hexafluorobenzene c6f6  
956 C14H10 Anthracene anth  
957 C14H10 Phenanthrene phenanthrene  
958 C18H12 Tetracene tetracene