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 M06-2X /6-31+G**

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 CH Methylidyne 2Π1/2C∞v
81 SiH Silylidyne 2ΠC∞v
82 SiH- silicon monohydride anion 3ΣC∞v
83 SiH+ silicon monohydride cation 1ΣC∞v
84 GeH germylidene 2ΠC∞v
85 GeH+ Germaniun monohyrdide cation 1ΣC∞v
86 CH2 Methylene 3B1C2v
87 CH2 Methylene 3ΣGD∞h
88 CH2 Methylene 1A1C2v
89 CH2- methylene anion 2B1C2v
90 CH2+ methylene cation 2A1C2v
91 CH2+ methylene cation 2ΠD∞h
92 SiH2 silicon dihydride 1A1C2v
93 SiH2 silicon dihydride 3B1C2v
94 GeH2 germylene 1A1C2v
95 GeH2- germylene anion 2B1C2v
96 CH3 Methyl radical 2A1D3h
97 CH3- methyl anion 1A1C3v
98 CH3+ methyl cation 1A1'D3h
99 SiH3 Silyl radical 2A1C3v
100 SiH3+ Silyl cation 1A1'D3h
101 GeH3 Germyl radical 2A1C3v
102 GeH3+ germyl cation 1A1'D3h
103 CD4 methane-d4 1A1Td
104 CH2D2 methane-d2 1A1C2v
105 CH3D methane-d 1A1C3v
106 CH4 Methane 1A1Td
107 CH4- Methane anion 2A1Td
108 CH4- Methane anion 2A1C3v
109 CHD3 methane-d3 1A1C3v
110 SiH2D2 silane-d2   
111 SiH4 Silane 1A1Td
112 GeH4 Germane 1A1Td
113 SiH5+ Silane, protonated   
114 N Nitrogen atom 4SKh
115 N Nitrogen atom 2DKh
116 N+ Nitrogen atom cation 3PKh
117 P Phosphorus atom 4SKh
118 V Vanadium atom 4FKh
119 V+ Vanadium atom cation 5DKh
120 As Arsenic atomic 4SKh
121 As- Arsenic anion 3PKh
122 As+ Arsenic cation 3PKh
123 PH phosphorus monohydride 3Σ-C∞v
124 AsH Arsenic monohydride 3ΣC∞v
125 AsH Arsenic monohydride 1ΣC∞v
126 AsH+ Arsenic monohydride cation 2ΠC∞v
127 NH2 Amino radical 2B1C2v
128 NH2+ Amino cation 3B1C2v
129 NH2+ Amino cation 1A1C2v
130 AsH2+ Arsenic dihydride cation 1A1C2v
131 NH3 Ammonia 1A1C3v
132 NH3- Ammonia anion 2A1C3v
133 NH3+ ammonia cation 2A2"D3h
134 PH3 Phosphine 1A1C3v
135 PH3+ Phosphine cation 2A1C3v
136 AsH3 Arsine 1A1C3v
137 AsH3+ Arsine cation 2A1C3v
138 AsH4+ Arsonium   
139 NH4 Ammonium radical   
140 NH4+ ammonium cation 1A1Td
141 PH4 Phosphoranyl radical   
142 PH4+ phosphonium cation   
143 O Oxygen atom 3SKh
144 O+ Oxygen atom cation 4SKh
145 S Sulfur atom 3PKh
146 S Sulfur atom   
147 S- Sulfur atom anion 2PKh
148 S+ Sulfur atom cation 4SKh
149 Se Selenium atom 3PKh
150 Se- Selenium atom anion 2PKh
151 Se+ Selenium atom cation 4SKh
152 OH Hydroxyl radical 2ΠC∞v
153 OH- hydroxide anion 1ΣC∞v
154 OH+ hydoxyl cation 3ΣC∞v
155 HS Mercapto radical 2ΠC∞v
156 HS- mercapto anion 1ΣC∞v
157 HS+ sulfur monohydride cation 3ΣC∞v
158 CrH Chromium hydride 6ΣC∞v
159 CrH+ Chromium hydride cation 5ΣC∞v
160 HSe Selenium monohydride 2ΠC∞v
161 HSe- selenium monohydride anion 1ΣC∞v
162 HSe+ selenium monohydride cation 3ΣC∞v
163 H2O Water 1A1C2v
164 H2O- water anion 2A1C2v
165 H2O- water anion 2A'Cs
166 H2O+ water cation 2B1C2v
167 HDO Water-d1 1A1C2v
168 H2S Hydrogen sulfide 1A1C2v
169 H2S- Hydrogen sulfide anion 2A'Cs
170 H2S+ Hydrogen sulfide cation 2B1C2v
171 H2Se Hydrogen selenide 1A1C2v
172 H2Se+ Hydrogen selenide cation 2B1C2v
173 H3O+ hydronium cation 1A1C3v
174 H3S+ Sulfonium cation 1A1C3v
175 H3Se+ Hydrogen Selenide, protonated 1A1C3v
176 F Fluorine atom 2PKh
177 F- Fluorine atom anion 1SKh
178 F+ Fluorine atom cation 3SKh
179 F+ Fluorine atom cation 1DKh
180 Cl Chlorine atom 2PKh
181 Cl- Chlorine atom anion 1SKh
182 Cl+ Chlorine atom cation 3PKh
183 Cl+ Chlorine atom cation 1DKh
184 Br Bromine atom 2PKh
185 Br- Bromine atom anion 1SKh
186 Br+ Bromine atom cation 3PKh
187 HF Hydrogen fluoride 1ΣC∞v
188 HF- hydrogen fluoride anion 2ΣC∞v
189 HF+ hydrogen fluoride cation 2ΠC∞v
190 HCl Hydrogen chloride 1ΣC∞v
191 HCl- hydrogen chloride anion 2ΣC∞v
192 HCl+ hydrogen chloride cation 2ΠC∞v
193 HBr hydrogen bromide 1ΣC∞v
194 HBr- hydrogen bromide anion 2ΣC∞v
195 HBr+ hydrogen bromide cation 2ΠC∞v
196 H2Cl+ dihydrogen monochloride cation 1A1C2v
197 H2Br+ protonated hydrogen bromide 2A1C2v
198 Ne Neon atom 1SKh
199 Ne Neon atom   
200 Ne+ Neon atom cation 2PKh
201 Ar Argon atom 1SKh
202 Kr Krypton atom 1SKh
203 Kr+ Krypton cation 2PKh
204 HeLi+ Helium Lithium cation   
205 NeH neon hydrogen 2ΣC∞v
206 ArH+ Argon hydride cation 1ΣC∞v
207 KrH+ Protonated Krypton 1ΣC∞v
208 H2Ar H2 Ar dimer 1ΣC∞v
209 Li2 Lithium diatomic 1ΣgD∞v
210 NaLi lithium sodium 1ΣC∞v
211 LiK Lithium Potassium 1ΣC∞v
212 Na2 Sodium diatomic 1ΣgD∞h
213 Na2- sodium diatomic anion 2ΣuD∞h
214 Na2+ sodium diatomic cation 2ΣgD∞h
215 NaK Sodium Potassium 1ΣC∞v
216 NaK+ Sodium Potassium diatomic cation 1
217 K2 Potassium diatomic 1ΣgD∞h
218 LiBe Lithium Beryllium 2ΣC∞v
219 LiMg Lithium magnesium 2ΣC∞v
220 NaBe Sodium Beryllium 2ΣC∞v
221 NaMg Sodium Magnesium 2ΣC∞v
222 Be2 Beryllium diatomic 1ΣgD∞h
223 Be2 Beryllium diatomic 3ΠgD∞h
224 BeMg Beryllium Magnesium 1ΣC∞v
225 Mg2 Magnesium diatomic 1ΣgD∞h
226 Ca2 Calcium diatomic 1ΣGD∞h
227 LiB Lithium boride 3ΠC∞v
228 LiAl Lithium Aluminum   
229 NaAl Sodium aluminum 1ΣC∞v
230 BeB Beryllium monoboride 2ΠC∞v
231 B2 Boron diatomic 3ΣgD∞h
232 B2 Boron diatomic 1ΣgD∞h
233 B2 Boron diatomic 5ΣuD∞h
234 B2+ Boron diatomic cation 2ΠD∞h
235 BAl Boron Aluminum 3ΣC∞v
236 BGa Boron Gallium 3ΣC∞v
237 AlGa Aluminum Gallium 3ΣC∞v
238 AlGa Aluminum Gallium 1ΣC∞v
239 Ga2 Gallium diatomic 3Piu 
240 HBBH Diborane(2) 3ΣGD∞h
241 LiBH4 Lithium borohydride 1A1C3v
242 B2H4 Diborane(4) D2d 1A1D2d
243 HBHHBH Diborane(4) C2V 1A1C2v
244 B2H6 Diborane 1AgD2h
245 B2H6+ Diborane cation   
246 Al2H6 dialane 1AGD2h
247 Ga2H6 digallane 1AGD2h
248 LiC Lithium Carbide 4ΣC∞v
249 BeC Beryllium Carbide 3Σ-C∞v
250 BeC Beryllium Carbide   
251 CaC Calcium monocarbide   
252 BC boron monocarbide 4Σ-C∞v
253 AlC Aluminum carbide 4ΣC∞v
254 BSi Boron silicide 4ΣC∞v
255 BSi Boron silicide 2ΣC∞v
256 C2 Carbon diatomic 1Σg+D∞h
257 C2 Carbon diatomic 3Σg- 
258 C2+ carbon diatomic cation 4ΣgD∞h
259 SiC silicon monocarbide 3ΣC∞v
260 SiC silicon monocarbide 1ΣC∞v
261 GeC Germanium monocarbide 1ΣC∞v
262 GeC Germanium monocarbide   
263 SiGe Silicon Germanium   
264 Ge2 Germanium diatomic 3ΣgD∞h
265 Ge2 Germanium diatomic 1ΣGD∞h
266 C2H Ethynyl radical 2ΣC∞v
267 C2H- Ethynyl anion 1ΣC∞v
268 C2H2 Acetylene 1ΣgD∞h
269 C2H2+ acetylene cation 2ΠuD∞h
270 C2H2+ acetylene cation   
271 CCH2 vinylidene 3B2C2v
272 H2CC- vinylidene anion   
273 HCCH- acetylene anion   
274 HCCH- acetylene anion   
275 Si2H2 disilyne   
276 Si2H2 disilyne   
277 Si2H2 disilyne   
278 Si2H2 disilyne   
279 CH3Li methyl lithium 1A1C3v
280 CH2BH methyleneborane 1A1C2v
281 C2H3 vinyl 2A'Cs
282 C2H3- vinyl anion 1A'Cs
283 C2H3+ vinyl cation 1A1C2V bridging H
284 C2H3+ vinyl cation 1A1C2V HCCH2
285 C2H4 Ethylene 1AgD2h
286 C2H4- Ethylene anion 2AgC2h
287 C2H4+ Ethylene cation 2B3D2
288 Si2H4 Disilene   
289 Si2H4 Disilene   
290 Si2H4 Disilene   
291 CH3BH2 methylborane 1A'Cs
292 C2H5 Ethyl radical 2A'Cs
293 C2H5- Ethyl anion 1A'Cs
294 C2H6 Ethane 1A1gD3d
295 C2H6 Ethane 1A1'D3h
296 C2H6+ ethane cation 2BgC2h
297 C2H6+ ethane cation 2AgCi
298 Si2H6 disilane 1EuD3d
299 GeH3CH3 methyl germane 1A1C3v
300 C2H7+ Ethane, protonated 1AC2
301 LiN Lithium Nitride 3ΣC∞v
302 LiP Lithium monophosphide   
303 LiP Lithium monophosphide   
304 BeN Beryllium mononitride 4ΣC∞v
305 BeN Beryllium mononitride 2ΠC∞v
306 BeN+ Beryllium mononitride cation 3ΣC∞v
307 BeN+ Beryllium mononitride cation 1ΣC∞v
308 MgN Magnesium Nitride   
309 MgN Magnesium Nitride   
310 BP Boron monophosphide 3ΠC∞v
311 BP Boron monophosphide 1ΣC∞v
312 AlP Aluminum monophosphide 3ΣC∞v
313 AlP Aluminum monophosphide 3ΠC∞v
314 AlP Aluminum monophosphide 1ΣC∞v
315 GaN Gallium mononitride 3ΠC∞v
316 GaN Gallium mononitride 1ΣC∞v
317 GaP Gallium monophosphide 3ΣC∞v
318 GaP Gallium monophosphide 1ΣC∞v
319 GaAs Gallium arsenide 3Π 
320 GaAs Gallium arsenide 1Σ 
321 BN boron nitride 3ΠC∞v
322 BN boron nitride 1ΣC∞v
323 CN Cyano radical 2ΣC∞v
324 CN- cyanide anion 1ΣC∞v
325 SiP Silicon monophosphide 2ΠC∞v
326 N2 Nitrogen diatomic 1ΣgD∞h
327 N2 Nitrogen diatomic   
328 N2- nitrogen diatomic anion 2ΠgD∞h
329 N2+ diatomic nitrogen cation 2ΣgD∞h
330 PN Phosphorus mononitride 1ΣC∞v
331 P2 Phosphorus diatomic 1ΣgD∞h
332 AsN Arsenic mononitride 1ΣC∞v
333 AsP Arsenic monophosphide 1ΣC∞v
334 HCN Hydrogen cyanide 1ΣC∞v
335 HCN+ hydrogen cyanide cation 2ΠC∞v
336 HNC+ hydrogen isocyanide cation   
337 HCP+ Phosphaethyne cation   
338 NNH+ Dinitrogen monohydride cation 1ΣC∞v
339 LiNH2 lithium amide   
340 HBNH Boranimine 1ΣC∞v
341 CNH2 Aminomethylidyne radical 2B2C2v
342 H2CN Dihydrogen cyanide radical 2B2C2v
343 HCNH methyleneazane 2A'CS cis
344 HCNH methyleneazane 2A'CS trans
345 H2NN Isodiazene   
346 N2H2 (E)-diazene 1AgC2h
347 N2H2 (Z)-Diazene 1A1C2v
348 N2H2+ trans-diazene cation 2AGC2h
349 CH2NH Methanimine 1A'Cs
350 CH2NH+ Methanimine cation   
351 CHNH2 aminomethylene   
352 CHNH2+ Aminocarbene cation   
353 CH2PH Phosphaethene 1A'Cs
354 BH2NH2 Boranamine   
355 CH2NH2+ methyleneamine cation 1A1C2v
356 N2H4 Hydrazine 1AC2
357 N2H4+ hydrazine cation 2AGC2h
358 CH3NH2 methyl amine 1A'Cs
359 CH3NH2+ methyl amine cation 2A'Cs
360 SiH3NH2 Silane, amino   
361 N2H5+ protonated hydrazine 1A'Cs
362 BH3PH3 borane phosphine   
363 BH3NH3 borane ammonia 1A1C3v
364 CH3NH3 methyl ammonium radical 2A1C3v
365 CH3PH3+ methyl phosphine, protonated 1A1C3v
366 NH3NH3 Ammonia Dimer 1AgC2h
367 NH3NH3 Ammonia Dimer 1A'Cs
368 N2H7+ ammonia ammonium dimer   
369 LiO lithium oxide 2ΣC∞v
370 LiS Lithium monosulfide 2ΠC∞v
371 LiS+ Lithium sulfide cation 3ΣC∞v
372 NaO sodium monoxide 2ΣC∞v
373 KO Potassium monoxide 2ΣC∞v
374 KO+ Potassium monoxide cation 3ΣC∞v
375 NaS Sodium sulfide 2ΠC∞v
376 LiSe Lithium monoselenide   
377 BeO beryllium oxide 1ΣC∞v
378 BeO+ Beryllium monoxide cation 2ΠC∞v
379 CaO Calcium monoxide 1ΣC∞v
380 CaS Calcium sulfide 1ΣC∞v
381 BO boron monoxide 2ΣC∞v
382 ScO Scandium monoxide 2ΣC∞v
383 GaO Gallium monoxide 2ΣC∞v
384 GaS Gallium monosulfide   
385 CO Carbon monoxide 1ΣC∞v
386 CO Carbon monoxide 3ΠC∞v
387 CO- carbon monoxide anion 2ΠC∞v
388 CO+ carbon monoxide cation 2ΣC∞v
389 SiO Silicon monoxide 1ΣC∞v
390 SiS silicon monosulfide 1ΣC∞v
391 TiO Titanium monoxide 3ΔC∞v
392 CSe Carbon monoselenide 1ΣC∞v
393 GeO Germanium monoxide 1ΣC∞v
394 GeO+ Germanium monoxide cation 2ΣC∞v
395 GeS Germanium monosulfide 1ΣC∞v
396 SiSe Silicon Monoselenide   
397 SiSe+ Silicon Monoselenide cation   
398 GeSe Germanium monoselenide   
399 NO Nitric oxide 2ΠC∞v
400 NO- nitric oxide anion 3ΣC∞v
401 NO+ nitric oxide cation 1ΣC∞v
402 NS Mononitrogen monosulfide 2ΠC∞v
403 NS- nitrogen sulfide anion 3ΣC∞v
404 PO Phosphorus monoxide 2ΠC∞v
405 PS phosphorus sulfide 2ΣC∞v
406 VO Vanadium monoxide 4Σ- 
407 NSe Nitrogen monoselenide 2ΠC∞v
408 AsS Arsenic monosulfide 2ΠC∞v
409 PSe Phosphorus monoselenide 2ΠC∞v
410 AsSe Arsenic monoselenide 2ΠC∞v
411 O2 Oxygen diatomic 3ΣgD∞h
412 O2 Oxygen diatomic 1ΔgD∞h
413 O2- oxygen diatomic anion 2ΠD∞h
414 O2-- dioxygen dianion   
415 O2+ diatomic oxygen cation 2ΠgD∞h
416 SO Sulfur monoxide 3ΣC∞v
417 SO Sulfur monoxide 1ΣC∞v
418 SO+ sulfur monoxide cation 2ΠC∞v
419 S2 Sulfur diatomic 3ΣgD∞h
420 SeO Selenium monoxide 3ΣC∞v
421 Se2 Selenium diatomic 3ΣgD∞h
422 LiOH lithium hydroxide 1ΣC∞v
423 KOH Potassium hydroxide 1ΣC∞v
424 BeOH beryllium monohydroxide 2A'Cs
425 BeOH beryllium monohydroxide 2ΣC∞v
426 HBO Boron hydride oxide 1ΣC∞v
427 HBS hydrogen boron sulfide 1ΣC∞v
428 COH Hydroxymethylidyne   
429 COH+ Carbon Monoxide, protonated 1ΣC∞v
430 HCO Formyl radical 2A'Cs
431 HCO- formyl anion 1A'Cs
432 HCO+ Formyl cation 1ΣC∞v
433 HNO Nitrosyl hydride 1A'Cs
434 HNO+ Nitrosyl hydride cation 2A'Cs
435 NOH Hydroxyimidogen 3A"Cs
436 NOH+ O-protonated nitric oxide 2A'Cs
437 HNS- Sulfur imide anion 2ACs
438 HO2 Hydroperoxy radical 2A"Cs
439 HO2+ Hydroperoxy cation 3A"Cs
440 HSO+ Sulfur Monoxide, S-protonated   
441 SOH Sulfur Hydroxide   
442 SOH+ Sulfur Monoxide, protonated   
443 HS2 Thiosulfeno radical 2A"Cs
444 H2CO Formaldehyde 1A1C2v
445 H2CO- formaldehyde anion 2A'Cs
446 H2CO- formaldehyde anion   
447 H2CO+ formaldehyde cation 2B2C2v
448 HOCH hydroxycarbene 1A'CS trans
449 HOCH hydroxycarbene 1A'CS cis
450 H2CS Thioformaldehyde 1A1C2v
451 H2CS- thioformaldehyde anion   
452 H2CS- thioformaldehyde anion   
453 H2CS+ thioformaldehyde cation 2B2C2v
454 H2CSe Selenoformaldehyde   
455 H2NO nitroxide 2B1C2v
456 H2NO nitroxide 2A'Cs
457 H2O2 Hydrogen peroxide 1AC2
458 H2O2 Hydrogen peroxide 1AgC2h
459 H2O2+ Hydrogen peroxide cation 2BgC2h
460 H2O2+ Hydrogen peroxide cation 2A1C2v
461 H2OO water oxide   
462 HOSH hydrogen thioperoxide   
463 H2S2 Disulfane 1AC2
464 H2S2+ hydrogen disulfide cation 2BgC2h
465 H2Se2 hydrogen diselenide   
466 CH2OH Hydroxymethyl radical 2AC1
467 CH2OH+ hydroxymethyl cation 1A'Cs
468 CH3O- methoxy anion 1A1C3v
469 CH3O+ Methoxy cation 3A1C3v
470 H2CSH+ Thioformaldehyde, protonated 1A'Cs
471 NH2OH hydroxylamine 1A'Cs
472 NH2OH+ Hydroxylamine cation   
473 NH3O Ammonia Oxide 1A1C3v
474 H2POH Phosphinous acid 1A1'CS trans
475 H2POH Phosphinous acid 1A1'CS cis
476 H3PO Phosphine oxide 1A1C3v
477 NH2SH Thiohydroxylamine   
478 NH2SH Thiohydroxylamine   
479 NH3S sulfidoazane   
480 H3O2+ hydrogen peroxide, protonated 1A'Cs
481 CH3OH Methyl alcohol 1A'Cs
482 CH3OH- Methyl alcohol anion 2A'Cs
483 CH3OH- Methyl alcohol anion 2A'CS eclipsed
484 CH3OH+ Methyl alcohol cation 2A"Cs
485 CH3OH+ Methyl alcohol cation 2AC1
486 CH3SH Methanethiol 1A'Cs
487 CH3SH+ Methanethiol cation 2A"Cs
488 SiH3OH silanol   
489 NH2OH2+ protonated hydroxylamine   
490 NH3OH+ N-protonated hydroxylamine   
491 H2OH2O water dimer 1A'Cs
492 CH3OH2+ Methanol, protonated 1A'Cs
493 CH3SH2+ protonated methylsulfide 1A'Cs
494 H5O2+ Dihydroxonium ion 1AC2
495 LiF lithium fluoride 1ΣC∞v
496 LiCl lithium chloride 1ΣC∞v
497 NaF sodium fluoride 1ΣC∞v
498 NaF+ sodium fluoride cation 2ΣC∞v
499 NaCl Sodium Chloride 1ΣC∞v
500 LiBr Lithium Bromide 1ΣC∞v
501 LiF+ lithium fluoride cation 2ΠC∞v
502 BeF- Beryllium monofluoride anion 1ΣC∞v
503 MgF+ magnesium fluoride cation 1ΣC∞v
504 TiCl Titanium Monochloride 4ΣC∞v
505 ZnF Zinc monofluoride 2ΣC∞v
506 CaBr Calcium monobromide   
507 BF Boron monofluoride 1ΣC∞v
508 AlF Aluminum monofluoride 1Σ+C∞v
509 AlCl Aluminum monochloride 1ΣC∞v
510 ScF Scandium monofluoride 1ΣC∞v
511 BBr Boron monobromide 1ΣC∞v
512 GaF Gallium monofluoride 1ΣC∞v
513 GaF+ Gallium monofluoride cation 2ΣC∞v
514 AlBr Aluminum monobromide   
515 GaCl Gallium monochloride 1ΣGC∞v
516 GaCl+ Gallium monochloride cation 2ΣC∞v
517 GaBr Gallium monobromide   
518 CF Fluoromethylidyne 2ΠC∞v
519 SiF silicon monofluoride 2ΠC∞v
520 SiF- silicon monofluoride anion 3ΣC∞v
521 SiF+ silicon monofluoride cation 1ΣC∞v
522 SiCl Clorosilylidyne 2ΠC∞v
523 CBr Carbon monobromide 2ΠC∞v
524 GeF Germanium monofluoride 2ΠC∞v
525 GeF+ Germanium monofluoride cation 1ΣC∞v
526 GeCl Germanium monochloride 2ΠC∞v
527 GeCl+ Germanium monochloride cation   
528 SiBr Silicon monobromide 2ΠC∞v
529 SiBr+ Silicon monobromide cation   
530 NCl nitrogen monochloride 3ΣC∞v
531 AsF Arsenic monofluoride 3ΣC∞v
532 AsF Arsenic monofluoride 1ΔC∞v
533 NBr nitrogen monobromide 3Σ-C∞v
534 AsCl Arsenic monochloride 3ΣC∞v
535 PBr Phosphorus monobromide   
536 FO Oxygen monofluoride 2ΠC∞v
537 ClO Monochlorine monoxide 2ΠC∞v
538 ClO+ chlorine monoxide cation 3ΣC∞v
539 SF Monosulfur monofluoride 2ΠC∞v
540 SF+ sulfur monofluoride cation 3ΣC∞v
541 SCl sulfur monochloride 2ΠC∞v
542 SCl+ sulfur monochloride cation 3ΣgC∞v
543 BrO Bromine monoxide 2ΠC∞v
544 BrO- Bromine monoxide anion 1ΣC∞v
545 BrO+ Bromine monoxide cation   
546 SeF Selenium monofluoride 2ΠC∞v
547 SBr Sulfur monobromide radical   
548 SBr+ Sulfur monobromide cation   
549 SeCl Selenium monochloride 2ΠC∞v
550 SeBr Selenium monobromide   
551 BrCl Bromine monochloride 1ΣC∞v
552 F2 Fluorine diatomic 1ΣgD∞h
553 F2- flourine diatomic anion 2ΣuD∞h
554 F2+ flourine diatomic cation 2ΠgD∞h
555 ClF Chlorine monofluoride 1Σ+C∞v
556 ClF+ clorine monofluoride cation 2ΠC∞v
557 Cl2 Chlorine diatomic 1ΣgD∞h
558 Cl2- chlorine diatomic anion 2ΣuD∞h
559 Cl2+ chlorine diatomic cation 2ΠgD∞h
560 BrF Bromine monofluoride 1ΣC∞v
561 Br2 Bromine diatomic 1ΣgD∞h
562 Br2- bromine diatomic anion 2ΣuD∞h
563 Br2+ bromine diatomic cation 2ΠgD∞h
564 HCF Fluoromethylene 1A'Cs
565 HCF Fluoromethylene 3A"Cs
566 HCCl Chloromethylene 1A'Cs
567 HCCl Chloromethylene 3A"Cs
568 HSiF fluorosilylene   
569 HSiCl Chlorosilylene   
570 HSiBr monobromosilylene   
571 CHBr bromomethylene 1A'Cs
572 CHBr bromomethylene 3A"Cs
573 HOF Hypofluorous acid 1A'Cs
574 HOCl hypochlorous acid 1A'Cs
575 HOCl+ hypochlorous acid cation   
576 HOBr Hypobromous acid 1A'Cs
577 HOBr+ Hypobromous acid cation 2A"Cs
578 F2H+ Fluorine, protonated 1A'Cs
579 FHF- Hydrogen difluoride anion 1ΣgD∞h
580 ClFH+ Chlorine fluoride, F-protonated   
581 FClH+ Chlorine fluoride, Cl-protonated   
582 Cl2H+ Chlorine, protonated 1A'Cs
583 CH2Br bromomethyl radical 2A'Cs
584 CH2Br bromomethyl radical   
585 CH2F fluoromethyl radical 2ACs
586 CH2F+ fluoromethyl cation   
587 CH2Cl+ chloromethyl cation   
588 CH2Cl chloromethyl radical 2A'Cs
589 CH2Cl chloromethyl radical 2B1C2v
590 NH2Cl chloramine 1A'Cs
591 CH3F+ methyl fluoride cation   
592 CD3F methylfluoride-d3 1A1C3v
593 CH3F Methyl fluoride 1A1C3v
594 CD3Cl methyl chloride d3 1A1C3v
595 CH3Cl Methyl chloride 1A1C3v
596 CH3Cl+ Methyl chloride cation   
597 SiH3F monofluorosilane 1A1C3v
598 SiH3Cl chlorosilane 1A1C1
599 CH3Br methyl bromide 1A1C3v
600 GeH3F monofluorogermane   
601 GeH3Cl monochlorogermane   
602 SiH3Br bromosilane 1A1C3v
603 NH3Cl+ protonated monochloroammonia   
604 CH3ClH+ methyl chloride, protonated   
605 NH4Cl Ammonium chloride   
606 LiNe+ Lithium Neon cation   
607 Ne2 Neon diatomic 1ΣgD∞h
608 Ne2+ Neon diatomic cation 2ΣuD∞h
609 Ar2 Argon diatomic 1SgD∞h
610 Ar2+ Argon diatomic cation 2ΣuD∞h
611 Li3 Lithium trimer 2B2C2v
612 Li3+ Lithium trimer cation 1A1'D3h
613 C3 carbon trimer 1ΣgD∞h
614 C3 carbon trimer 1A1C2v
615 SiC2 Silicon dicarbide   
616 C3H3 cyclopropenyl radical 2A'Cs
617 C3H4 cyclopropene 1A1C2v
618 CH2CCH2 allene 1A1D2d
619 CH3CCH propyne 1A'C3v
620 C3H5 Allyl radical 2A2C2v
621 C3H5 Allyl radical 2A"Cs
622 C3H5+ Allyl cation 1A1C2v
623 CH3CHCH 1-propenyl radical 2A'Cs
624 C3H6 Cyclopropane 1A1'D3h
625 CH2CHCH3 Propene 1A'Cs
626 C3H7 n-Propyl radical 2A"C1
627 C3H7+ cyclopropane, protonated   
628 CH3CHCH3 Isopropyl radical 2AC2
629 CH3CHCH3+ Isopropyl cation 1AC2
630 C3H8 Propane 1A1C2v
631 Si3H8 trisilane   
632 LiCN lithium cyanide 1ΣC*V LiCN
633 LiCN lithium cyanide 1A'Cs
634 LiCN lithium cyanide 1ΣC*V LiNC
635 NaCN Sodium Cyanide 1ΣC∞v
636 NaCN Sodium Cyanide 1ACs
637 NaCN Sodium Cyanide 1ΣC∞v
638 KCN Potassium cyanide 1ΣC∞v
639 KCN Potassium cyanide 1ΣC∞v
640 KCN Potassium cyanide 1A'Cs
641 ZnCN Zinc monocyanide 2ΣC∞v
642 ZnNC Zinc isocyanide 2ΣC∞v
643 AlCN Aluminum monocyanide   
644 AlNC Aluminum isocyanide   
645 CN2 3H-Diazirin-3-ylidene 1A1C2v
646 CNN Diazocarbene   
647 NCN Cyanoimidogen 3ΣgD∞h
648 NCN Cyanoimidogen 1ΣgD∞h
649 N3 azide radical 2ΠgD∞h
650 N3+ azide cation 3ΣgD∞h
651 N3+ azide cation 3ΣC∞v
652 HCCN cyanomethylene 3A"Cs
653 HCCN cyanomethylene 3ΣC∞v
654 HCCN cyanomethylene   
655 HN3 hydrogen azide 1A'Cs
656 HN3+ Hydrazoic acid cation   
657 HNCNH diiminomethane 1AC2
658 NH2CN cyanamide 1A1C2v
659 HNNNH+ 1,2-Triazadienium   
660 NH2NN+ hydrazoic acid, protonated   
661 CH3CN Acetonitrile 1A1C3v
662 CH3CN- acetonitrile anion 2EC3v
663 CH3CN- acetonitrile anion 2A'Cs
664 CH3CN+ Acetonitrile cation 2A"Cs
665 CHNCH2 2H-Azirine   
666 CHNHCH 1H-Azirine   
667 H2CCNH Ethenimine   
668 H2CNCH methyleneaminomethylene   
669 HCCNH2 Ethynamine   
670 HCNCH2+ 2H-Azirine cation   
671 HNCNH2+ diiminomethane, protonated 1A'Cs
672 NCNH3+ Cyanamide, protonated 1A1C3v
673 NH2CNH+ cyanamide, cn protonated   
674 NH3CN+ cyanamide, amine protonated   
675 CH2CHNH vinylazine 2A"CS cis
676 CH2CHNH vinylazine 2A"CS trans
677 CH3CHN methylmethaniminyl radical 2A'Cs
678 CH3CHNH ethanimine 1A'CS NH down
679 C2H5NH+ Protonated Aziridine 1A1C2v
680 C2H6N+ aziridine, protonated 1A1C2v
681 NH2CH2NH2 diaminomethane 1A1C2v
682 CH3CH2NH2 Ethylamine   
683 CH3PHCH3 dimethylphosphine 1A'Cs
684 (CH3)2NH2+ dimethylammonium cation 1A1C2v
685 CH3CH2NH3+ ethylamine, protonated 1A'Cs
686 Li2O dilithium oxide 1ΣgD∞h
687 Li2O+ dilithium oxide cation 2ΠD∞h
688 Li2S dilithium sulfide 1ΣGD∞h
689 Li2S dilithium sulfide 1A1C2v
690 Na2O disodium monoxide 1ΣgLinear
691 Na2O disodium monoxide 1A1C2v
692 Na2S Sodium sulfide   
693 Na2S Sodium sulfide   
694 LiO2 Lithium dioxide   
695 NaO2 Sodium superoxide   
696 CCO Dicarbon monoxide 3ΣC∞v
697 CCO Dicarbon monoxide 1ΠC∞v
698 NCO isocyanato radical 2ΠC∞v
699 N2O Nitrous oxide 1ΣC∞v
700 N2O- Nitrous oxide anion 2A'Cs
701 NNS Nitrogen sulfide 1ΣC∞v
702 PPO Phosphorus oxide phosphide 1ΣC∞v
703 CO2 Carbon dioxide 1ΣgD∞h
704 CO2+ Carbon dioxide cation 2ΠC∞v
705 OCS Carbonyl sulfide 1ΣC∞v
706 CS2 Carbon disulfide 1ΣgD∞h
707 CS2- Carbon disulfide anion 2A1C2v
708 TiO2 Titanium dioxide 1A1C2v
709 SiS2 Silicon disulfide 1ΣGD∞h
710 GeO2 Germanium dioxide 1ΣgD∞h
711 OCSe Carbonyl selenide 1ΣC∞v
712 SCSe Carbon sulfide selenide   
713 GeS2 Germanium disulfide 1ΣGD∞h
714 CSe2 Carbon diselenide 1A1D∞h
715 NO2 Nitrogen dioxide 2A1C2v
716 NO2+ Nitrogen dioxide cation 1ΣGD∞h
717 NSO sulfinyl amidogen   
718 SNO Nitrogen oxide sulfide   
719 AsO2 Aresenic dioxide 2A1C2v
720 O3 Ozone 1A1Cs
721 SO2 Sulfur dioxide 1A1C2v
722 SSO Disulfur monoxide 1A'Cs
723 S3 Sulfur trimer 1A1C2v
724 S3 Sulfur trimer   
725 S3- Sulfur trimer anion 2B1C2v
726 S3+ Sulfur trimer cation 2B2C2v
727 SeO2 Selenium dioxide 1A1C2v
728 SeO2+ Selenium dioxide cation 2A1C2v
729 HCCO ketenyl radical 2ΠC∞v
730 HCNO fulminic acid 1ΣC∞v
731 HCNO fulminic acid 1A'Cs
732 HNCS Isothiocyanic acid   
733 HSCN thiocyanic acid 1A'Cs
734 HNNO+ Nitrous oxide, N-protonated 1A'Cs
735 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
736 HCOO formate neutral radical 2A'Cs
737 HOCO Hydrocarboxyl radical 1A'cis
738 HOCO Hydrocarboxyl radical 1A'trans
739 O3H+ protonated ozone 1A'Cs
740 O3H+ protonated ozone   
741 SO2H+ protonated sulfur dioxide 1A'Cs
742 C2H2O Oxirene 1A1C2v
743 CH2CO Ketene 1A1C2v
744 CH2CS Thioketene   
745 Be(OH)2 Beryllium hydroxide   
746 Be(OH)2 Beryllium hydroxide   
747 Mg(OH)2 Magnesium dihydroxide 1AC2
748 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
749 NH2NO Nitrosamide 1AC1
750 H2COO Dioxymethyl radical 2A'Cs
751 H2COO+ dioxymethyl cation 2A'Cs
752 HCOOH Formic acid 1A'Cs
753 HCOOH Formic acid   
754 H2O3 Hydrogen trioxide 1AC2
755 HSSSH trisulfane 1AC2
756 HSSSH trisulfane 1A'Cs
757 NaOCH3 Sodium methoxide 1A1C3v
758 CH2BOH hydroxy(methylene)borane 1A'Cs
759 BH3CO Borane carbonyl 1A1C3v
760 CH3BO Borane, methyloxo- 1A1C3v
761 CH2COH+ ketene, protonated   
762 CH2NOH formaldoxime 1A'Cs
763 CH3NO nitrosomethane 1A'Cs
764 CHONH2 formamide 1A'Planar
765 CHONH2 formamide 1ANon-Planar
766 CNOH3 1,2-oxaziridine 1AC1
767 HOCHNH hydroxymethylimine 1A'CS H all up
768 HOCHNH hydroxymethylimine 1A'CS OH down
769 HOCHNH hydroxymethylimine 1A'CS CH up
770 CHSNH2 thioformamide   
771 NHCHSH Methanimidothioic acid   
772 C2H4O Ethylene oxide 1A1C2v
773 C2H4O+ ethylene oxide cation   
774 CH3CHO Acetaldehyde 1A'Cs
775 CH3CHO+ acetaldehyde cation   
776 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
777 C2H4S Thiirane 1A1C2v
778 CH2CHSH Ethenethiol   
779 CH3CHS Thioacetaldehyde 1A'C1
780 H2CONH2+ protonated formamide 1A'Cs
781 NH2CHOH+ Formamide, O-protonated   
782 CH2(OH)2 methanediol 1AC2
783 CH3SSH Hydrogen methyl disulfide   
784 HSCH2SH Methanedithiol   
785 C2H4OH+ ethylene oxide, protonated 1A'Cs
786 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
787 CH2CH2OH 2-hydroxy ethyl radical 2AC1
788 CH3CH2O Ethoxy radical 2A'Cs
789 CH3CHOH 1-hydroxy-ethyl radical 2AC1
790 CH3CHOH+ acetaldehyde, protonated 1A'Cs
791 CH3OCH2 methoxymethyl radical 2AC1
792 NH2CH2OH aminomethanol   
793 CH3CH2OH Ethanol 1A'Cs
794 CH3OCH3 Dimethyl ether 1A1C2v
795 CH3CH2SH ethanethiol 1A'Cs
796 CH3CH2SH ethanethiol 1AC1
797 CH3SCH3 Dimethyl sulfide 1A1C2v
798 CH3SCH3+ dimethyl sulfide cation   
799 CH3SeCH3 dimethylselenide 1A1C2v
800 CuF2 Copper difluoride 2ΠgD∞h
801 CNF iso cyanogen fluoride 1ΣC∞v
802 BrCN Cyanogen bromide 1ΣC∞v
803 FBO Boron monofluoride monoxide   
804 BeF2 Beryllium fluoride 1ΣgD∞h
805 MgF2 Magnesium fluoride 1ΣgD∞h
806 BeCl2 Beryllium chloride 1ΣgD∞h
807 CaCl2 Calcium Chloride 1ΣgD∞h
808 BeBr2 Beryllium bromide   
809 CaBr2 Calcium dibromide   
810 FCO Carbonyl fluoride 2A'Cs
811 FCO+ Carbonyl fluoride cation 1ΣC∞v
812 ClCO carbonyl monochloride 2A'Cs
813 BF2 Boron difluoride radical 2A1C2v
814 FNO Nitrosyl fluoride 1A'Cs
815 ClNO Nitrosyl chloride 1A'Cs
816 FNS Thionitrosyl fluoride 1A'Cs
817 FSN Thiazyl fluoride 1A'Cs
818 OPCl Phosphorus oxychloride   
819 CF2 Difluoromethylene 1A1D∞h
820 CFCl chlorofluoromethylene 1A'Cs
821 SiF2 Silicon difluoride 1A1C2v
822 SiF2 Silicon difluoride 3B1C2v
823 SiF2+ Silicon difluoride cation 2A1C2v
824 GeF2 Germanium difluoride 1A1C2v
825 GeCl2 Germanium dichloride 1A1C2v
826 CBr2 dibromomethylene 1A1C2v
827 CBr2 dibromomethylene 3B1C2v
828 FOO+ Fluorine dioxide cation   
829 OClO Chlorine dioxide 2B1D∞h
830 OClO- Chlorine dioxide anion 1A'Cs
831 ClSO Sulfur chloride oxide 2A"Cs
832 BrOO Bromine dioxide   
833 OBrO Bromine dioxide radical 2B1C2v
834 PF2 Phosphorus difluoride   
835 PF2+ Phosphorus difluoride cation   
836 FClO chlorosyl fluoride 1A'Cs
837 ClOF Chlorine hypofluorite 1A'Cs
838 SF2 sulfur difluoride 1A1C2v
839 SF2- sulfur difluoride anion 2A'Cs
840 SF2- sulfur difluoride anion 2ΠD∞h
841 SCl2 Sulfur dichloride 1A1C2v
842 SeF2 Selenium difluoride   
843 SeCl2 Selenium Dichloride   
844 SBr2 Sulfur dibromide   
845 SeBr2 Selenium dibromide   
846 F3- trifluoride anion 1ΣgD∞h
847 Cl3- trichloride anion 1ΣgD∞h
848 Br3- tribromide anion   
849 SFCl Sulfur chloride fluoride   
850 HCCF Fluoroacetylene 1ΣC∞v
851 HCCCl Chloroacetylene 1ΣC∞v
852 HCCBr bromoacetylene 1ΣC∞v
853 HFCO+ formyl fluoride cation 2A'Cs
854 CHCl2 dichloromethyl radical 2B1C2v
855 CHCl2 dichloromethyl radical 2A'Cs
856 CHF2 difluoromethyl radical 2ACs
857 CHF2+ difluoromethyl cation   
858 CHFCl Chlorofluoromethyl radical   
859 CHFCl+ Chlorofluoromethyl cation   
860 CHCl2+ dichloromethyl cation   
861 CHBr2 dibromomethyl radical   
862 NHF2 difluoramine   
863 NHCl2 dichloroamine   
864 CH2F2 Methane, difluoro- 1A1C2v
865 SiH2F2 difluorosilane   
866 CH2Cl2 Methylene chloride 1A1C2v
867 CH2BrF Methane, bromofluoro- 1A'Cs
868 CH2BrCl Methane, bromochloro- 1A'Cs
869 CH2Br2 dibromomethane 1A1C2v
870 SiH2Cl2 dichlorosilane 1A1C2v
871 CH3MgBr Methyl Magnesium Bromide   
872 CH2CHF Ethene, fluoro- 1A'Cs
873 CH2FOH fluoromethanol   
874 CH3OCl methyl hypochlorite 1A'Cs
875 CH2CH2Cl 2-chloroethyl radical 2A'Cs
876 CHClCH3 1-chloroethyl radical 2AC1
877 C2H5Br Ethyl bromide 1A'Cs
878 KrF2 Krypton difluoride 1ΣGD∞h
879 B4H10 Tetraborane(10) 1A1C2v
880 C4 Carbon tetramer 3ΣgD∞h
881 C4 Carbon tetramer   
882 C4H2 Diacetylene 1ΣgD∞h
883 C4H2+ diacetlyene cation 2ΠgD∞h
884 C4H4 cyclobutadiene 1AgD2h
885 C4H4 Tetrahedrane   
886 C4H6 1-Methylcyclopropene 1AC1
887 CH2CHCHCH2 1,3-Butadiene 1AC2
888 CHCCH2CH3 1-Butyne 1A'Cs
889 CH3CHCHCH2 methylallyl radical 2A"Cs
890 C4H8 methylcyclopropane 1A'Cs
891 CH2CHCH2CH3 1-Butene 1AC1
892 CH3CH2CH2CH3 Butane 1AgAnti
893 CH3CH2CH2CH3 Butane 1AGauche
894 Li3N trilithium nitride 1A'D3h
895 Li3N trilithium nitride 1A1C3v
896 C2N2 Cyanogen 1ΣgD∞h
897 As4 Arsenic tetramer 1A1Td
898 HCCCN+ Cyanoacetylene cation 2ΠC∞v
899 H2CNCN cyanamide, methylene   
900 HNCCNH Ethenediimine   
901 C3H3N+ acrylonitrile cation 2A"Cs
902 CH3N3 methyl azide 1A'Cs
903 NH2CCNH2 Diaminoacetylene 1AC2
904 NH2CH2CN Aminoacetonitrile 1A'Cs
905 CH3NHN2+ methyl azide, protonated 1AC1
906 C2H5CN ethyl cyanide 1A'Cs
907 CH5N3 Guanidine 1AC1
908 C4H6 Bicyclo[1.1.0]butane 1A1C2v
909 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
910 H2NCHCHNH2 diaminoethylene   
911 CH6N3+ guanidinium 1A1'D3h
912 CH6N3+ guanidinium 1A1D3
913 CH7N3 triaminomethane   
914 C4H8 cyclobutane 1A1D2d
915 NH2CH2CH2CH3 1-Propanamine 1A'Cs
916 P(CH3)3 trimethylphosphine 1A1C3v
917 N(SiH3)3 trisilylamine   
918 (CH3)3NH+ protonated trimethyl amine   
919 C3H7NH3+ n-propylamine, protonated 1A'Cs
920 K2O2 dipotassium dioxide   
921 C3O Tricarbon monoxide 1ΣC∞v
922 ONNO NO dimer 1Agtrans C2H
923 ONNO NO dimer 1A1cis C2V
924 S2N2 Disulfur dinitride 1AGD2h
925 CS3-- Carbonotrithioate   
926 NO3- nitrate anion 1A1'D3h
927 NO3+ nitrogen trioxide cation 1A1C2v
928 SO3 Sulfur trioxide 1A1'D3h
929 SO3-- Sulfate dianion   
930 SeO3 selenium trioxide 1A1'D3h
931 S4 Sulfur tetramer   
932 S4 Sulfur tetramer   
933 S4 Sulfur tetramer   
934 HNO3 Nitric acid 1A'Cs
935 HSO3 Hydroxysulfonyl radical 2AC1
936 NH2NO2 nitramide 1A'Cs
937 C3H2O Propadienal   
938 C3H2O Propadienal   
939 C2H2O2 Ethanedial 1AgC2h
940 H2CO3 Carbonic acid 1A1C2v
941 H2NO3+ Nitric Acid, Protonated 1A1C2v
942 H2SO3 Sulfurous acid 1A'Cs
943 C2H3NO Nitrosoethylene   
944 CH3NCO methylisocyante   
945 HOCH2CN cyanomethanol   
946 CH3NO2 Methane, nitro- 1A'Cs
947 NH2COOH Carbamic acid 1A'Cs
948 NH2COOH Carbamic acid 1AC1
949 H3AlO3 Aluminum hydroxide   
950 H3CO3+ carbonic acid, protonated 1A'C3h
951 CH2CHCHO Acrolein 1A'Cs
952 CH2CHCHO Acrolein   
953 NH2CONH2 Urea 1AC2
954 NH2CONH2 Urea 1A'Cs
955 NH2CONH2 Urea 1A1C2v
956 NH2COOH2+ Carbamic acid, O-protonated 1AC1
957 NH3COOH+ protonated Carbamic acid 1A'Cs
958 CH3COCH2 Acetonyl radical 2A"Cs
959 CH2C(OH)NH2 1-amino vinyl alchohol   
960 CH3C(OH)=NH Ethaninidic acid   
961 CH3CHNOH Acetaldoxime 1A'CS cis
962 HCONHCH3 N-methylformamide 1A'CS cis
963 HCONHCH3 N-methylformamide 1A'CS trans
964 CH3CSNH2 Ethanethioamide   
965 CH5N2O+ urea, N-protonated 1A'Cs
966 H2NCOHNH2+ urea, protonated 1A'Cs
967 C2H5OO ethylperoxy radical 2A'Cs
968 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
969 C3H5OH Cyclopropanol 1AC1
970 C3H6O 2-Propen-1-ol 1AC1
971 C3H6O Acetone enol 1A'Cs
972 C3H6O Oxetane 1A1C2v
973 C3H6O Oxetane 1A'Cs
974 CH3CH2CHO Propanal 1A'Cs
975 CH3COCH3 Acetone 1A1C2v
976 CH3COCH3- acetone anion 2A'Cs
977 CH3CSCH3 Thioacetone 1A1C2v
978 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
979 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
980 C3H7OH 1-Propanol   
981 CH3OC2H5 Ethane, methoxy- 1A'Cs
982 Li2F2 Lithium fluoride dimer   
983 FNO2 Nitryl fluoride 1A1C2v
984 FONO Nitrosyl hypofluorite 1A'CS cis
985 ClONO chlorine nitrite 1A'CS cis
986 CF2O Carbonic difluoride 1A1C2v
987 CF2O+ Carbonic difluoride cation   
988 Cl2CS Thiophosgene 1A1C2v
989 BF3 Borane, trifluoro- 1A'D3h
990 BF3+ boron trifluoride cation 2B2C2v
991 BF3+ boron trifluoride cation   
992 AlF3 Aluminum trifluoride 1A1'D3h
993 BClF2 Chlorodifluoroborane   
994 ScF3 Scandium trifluoride 1A1'D3h
995 BCl3 Borane, trichloro- 1A1'D3h
996 BCl3+ Boron Trichloride cation   
997 GaF3 Gallium trifluoride 1A1'D3h
998 GaCl3 Gallium trichloride 1A1'D3h
999 BBr3 Boron tribromide 1A1'D3h
1000 CF3- Trifluoromethyl anion 1A1C3v
1001 CF3+ Trifluoromethyl cation 1A1'D3h
1002 CF2Cl difluorochloromethyl radical   
1003 SiF3 Silicon trifluoride radical 2A1C3v
1004 SiF3+ Silicon trifluoride cation 1A1'D3h
1005 CFCl2 dichlorofluoromethyl radical   
1006 CBr3 tribromomethyl radical   
1007 FOOF Perfluoroperoxide 1AC2
1008 ClO2F Chloryl fluoride 1A'Cs
1009 F2SO Thionyl Fluoride 1A'Cs
1010 ClOOCl Dichlorine dioxide 1AC2
1011 SSCl2 Thiothionyl chloride   
1012 NF3 Nitrogen trifluoride 1A1C3v
1013 NCl3 nitrogen trichloride 1A1C3v
1014 AsCl3 Arsenous trichloride 1A1C3v
1015 NBr3 Nitrogen Tribromide 1A1C3v
1016 PBr3 Phosphorus tribromide 1A1C3v
1017 SF3 Sulfur trifluoride 2A'Cs
1018 ClF3 Chlorine trifluoride 1A1'D3h
1019 ClF3 Chlorine trifluoride 1A1C2v
1020 HClO3 Chloric Acid 1A'Cs
1021 HClO3 Chloric Acid 1AC1
1022 CHF3 Methane, trifluoro- 1A1C3v
1023 SiHF3 trifluorosilane   
1024 CDCl3 trichloromethane-d 1A1C3v
1025 CHCl3 Chloroform 1A1C3v
1026 CHBrF2 Methane, bromodifluoro- 1A'Cs
1027 CHFClBr fluorochlorobromomethane 1AC1
1028 CHBrCl2 Methane, bromodichloro- 1A'Cs
1029 CHBr2F dibromofluoromethane   
1030 NF3H+ protonated nitrogen trifluoride 1A1C3v
1031 AsF3H+ Arsenic trifluoride, protonated   
1032 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1033 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1034 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1035 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1036 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1037 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1038 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1039 C2H4F2 1,2-difluoroethane 1AgC2H anti
1040 C2H4F2 1,2-difluoroethane 1AC2 gauche
1041 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1042 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1043 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1044 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1045 CH2BrCH2Cl 1-bromo-2-chloroethane   
1046 CH2BrCH2Cl 1-bromo-2-chloroethane   
1047 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1048 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1049 CH2CHCH2F Allyl Fluoride   
1050 CH2CHCH2F Allyl Fluoride   
1051 CH3CHCHF trans-1-Fluoro-1-propene   
1052 CH2FCH2OH 2-fluoroethanol   
1053 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1054 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1055 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1056 CH2FCH2CH3 1-Fluoropropane   
1057 CH3CHFCH3 2-Fluoropropane 1A'Cs
1058 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1059 CH3CH2CH2Br n-propyl bromide 1A'Cs
1060 CH3CHBrCH3 i-propyl bromide 1A'Cs
1061 B5H9 pentaborane9   
1062 C5H4 pentatetraene   
1063 C5H5 cyclopentadienyl radical 2B1C2v
1064 C5H6 Propellane 1A1D3h
1065 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1066 C5H8 1-pentyne 1A'Cs
1067 C5H8 Bicyclo[1.1.1]pentane   
1068 C5H8 Ethenylcyclopropane 1A'Cs
1069 CH2CHCH2CH2CH3 1-pentene 1AC1
1070 CH2N4 1H-Tetrazole 1A'Cs
1071 C3H3N2 imidazolyl radical 2B1C2v
1072 C3H3N2- imidizolyl anion 1A1C2v
1073 C4H4N pyrrolide radical 2A2C2v
1074 C4H4N- pyrrolide anion 1A1C2v
1075 C3H4N2 1H-Imidazole 1A'Cs
1076 C3H4N2 2H-Imidazole 1A1C2v
1077 C3H4N2 4H-Imidazole 1A'Cs
1078 C4H5N Pyrrole 1A1C2v
1079 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1080 C4H6N+ pyrrole, beta-protonated 1A'Cs
1081 C4H6N+ pyrrole, protonated 1A1C2v
1082 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1083 CH3CH2CH2CN Butanenitrile 1A'Cs
1084 NH(C2H5)2 diethylamine 1A'Cs
1085 NC4H12+ tetramethyl ammonium cation 1A1Td
1086 C3O2 Carbon suboxide 1ΣGD∞h
1087 B2O3 diboron trioxide   
1088 B2O3 diboron trioxide   
1089 MgCO3 Magnesium Carbonate 1A1C2v
1090 BeCO3 Beryllium Carbonate 1A1C2v
1091 ONONO Nitrosyl nitrite 1A1C2v
1092 HOONO2 peroxy nitric acid 1AC1
1093 HSO4- bisulfate anion 1A'Cs
1094 C3H2O2 Propiolic acid 1A'Cs
1095 CHOCOOH oxo acetic acid 1A'Cs
1096 CHOOCHO diformyl ether   
1097 H2SeO4 Selenic acid 1AC2
1098 C3H3NO Isoxazole 1A'Cs
1099 C3H3NO Oxazole 1A'Cs
1100 C3H3NS Thiazole   
1101 H3PO4 Phosphoric Acid 1AC3
1102 C4H4O Furan 1A1C2
1103 CH3COCCH 3-butyn-2-one 1A'Cs
1104 C4H4Se selenophene   
1105 C3H4O2 Methyl glyoxal 1A'Cs
1106 HOCHCCHOH allenediol 1AC2
1107 C2H4O3 1,2,3-trioxolane 1A'Cs
1108 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1109 CH3OCH2CN Methoxyacetonitrile 1AC1
1110 CH3SO2NH2 methanesulfonamide 1A'Cs
1111 CH2CHOCHCH2 Vinyl ether 1AC1
1112 CH2CHSCHCH2 Divinyl sulfide   
1113 CH3CH2COOH Propanoic Acid 1A'Cs
1114 HCOOC2H5 Ethyl formate 1A'Cs
1115 C2H6O2S Dimethyl sulfone 1A1C2v
1116 C4H8S Thiophene, tetrahydro- 1AC1
1117 C4H10O 1-Butanol 1A'Cs
1118 C4H10O Ethoxy ethane 1A1C2v
1119 C4H10O Methyl propyl ether 1AC1
1120 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1121 C4H9SH 1-Butanethiol   
1122 ClONO2 Chlorine nitrate 1A'Cs
1123 BrONO2 Bromine nitrate 1A'Cs
1124 SO2F2 Sulfuryl fluoride 1A1C2v
1125 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1126 CF2Cl2 difluorodichloromethane 1A1C2v
1127 TiF4 Titanium tetrafluoride 1A1Td
1128 CF3Br Bromotrifluoromethane 1A1C3v
1129 GeF4 Germanium tetrafluoride 1A1Td
1130 CCl4 Carbon tetrachloride 1A1Td
1131 CBrCl2F bromodichlorofluoromethane   
1132 CBrCl3 Methane, bromotrichloro- 1A1C3v
1133 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1134 GeCl4 Germanium Tetrachloride 1A1Td
1135 CBr2ClF dibromochlorofluoromethane   
1136 CBr2Cl2 dibromodichloromethane 1A1C2v
1137 CFBr3 fluorotribromomethane 1A1C3v
1138 CBr3Cl tribromochloromethane 1A1C3v
1139 CBr4 Carbon tetrabromide 1A1Td
1140 SiBr4 Silicon tetrabromide 1A1Td
1141 GeBr4 Germanium tetrabromide   
1142 ClOF3 Chlorine trifluoride oxide 1A'Cs
1143 SF4 Sulfur tetrafluoride 1A1C2v
1144 SeF4 Selenium tetrafluoride   
1145 SCl4 Sulfur tetrachloride   
1146 HClO4 perchloric acid 1ACs
1147 CF3OH trifluoromethanol 1A'Cs
1148 CH2ClCCCl 1,3-dichloropropyne   
1149 CHCl2CCH 3,3-dichloropropyne   
1150 CHCl2CHO dichloroacetaldehyde 1AC1
1151 CHCl2CHO dichloroacetaldehyde   
1152 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1153 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1154 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1155 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1156 SiCl3CH3 methyltrichlorosilane 1A1C3v
1157 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1158 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1159 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1160 CH2FCH2CH2F 1,3-difluoropropane   
1161 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1162 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1163 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1164 C2H2N2O Furazan   
1165 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1166 NH3BF3 Amminetrifluoroboron 1A1C3v
1167 C6H2 hexatriyne 1ΣgD∞h
1168 C6H5- phenyl anion 1A1C2v
1169 C6H6 Prismane   
1170 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1171 C6H6 Benzene 1A1gD6h
1172 C6H6 Benzvalene 1A1C2v
1173 C6H6 Dewar Benzene   
1174 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1175 C6H6 Trimethylenecycopropane 1A'D3h
1176 C6H7+ benzene, protonated 1A1C2v
1177 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1178 C6H10 1,5-Hexadiene 1AgC2
1179 C6H10 3-Hexyne 1A1C2v
1180 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1181 C6H12 (E)-2-Hexene 1AC1
1182 C6H12 (E)-hex-3-ene 1AGCi
1183 C6H12 (Z)-hex-2-ene 1AC1
1184 C6H12 (Z)-hex-3-ene 1AC2
1185 C6H12 2,3-dimethylbut-1-ene 1A'C2
1186 C6H12 hex-1-ene 1A'Cs
1187 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1188 C4H2N2 Fumaronitrile 1AgC2h
1189 C5H6N+ Pyridinium 1A1C2v
1190 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1191 Na2CO3 Sodium Carbonate 1A1C2v
1192 MgSO4 Magnesium Sulfate 1A1C2v
1193 C3H2O3 vinylene carbonate   
1194 C2H2O4 Oxalic Acid 1AgC2h
1195 C2H4N2S2 Ethanedithioamide 1AGC2h
1196 C2H4CO3 Ethylene carbonate 1A1C2v
1197 C2H4CO3 Ethylene carbonate 1AC2
1198 C2H4O4 Formic acid dimer 1AGC2h
1199 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1200 C5H6O 2H-Pyran   
1201 C5H6O 2-methylfuran 1A'Cs
1202 C5H6O 3-Methylfuran 1A'Cs
1203 C5H6O Pentadienal   
1204 C4H6O2 γ–Butyrolactone 1AC1
1205 C4H6O2 Crotonic Acid 1A'Cs
1206 C3H6O3 1,3,5-Trioxane 1A1C1
1207 C3H6S3 1,3,5-Trithiane 1A1C3v
1208 C4H7NO Ethoxyacetonitrile 1A'Cs
1209 C3H7ONO Propyl nitrite 1AC1
1210 C5H8O Cyclopentanone 1AC2
1211 C5H8O Methyl cyclopropyl ketone 1A'Cs
1212 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1213 C4H8O2 Ethyl acetate 1A'Cs
1214 C5H10O 2-methylbutyraldehyde 1AC1
1215 C5H10O 3-Pentanone 1A1C2v
1216 C4F2 difluorobutadiyne   
1217 ClCOClCO Oxalyl chloride 1AGC2h
1218 B2Cl4 Diboron tetrachloride 1A1D2
1219 C2ClF3 Ethene, chlorotrifluoro-   
1220 CF2CCl2 difluorodichloroethylene 1A1C2v
1221 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1222 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1223 C2Br4 tetrabromoethene   
1224 CF3OF Trifluoromethylhypofluorite 1A'Cs
1225 SiF5- silicon pentafluoride anion   
1226 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1227 PF5 Phosphorus pentafluoride 1A1'D3h
1228 SF5 Sulfur pentafluoride 2A1C4v
1229 SF5+ pentafluoro sulfur cation 1A1'D3h
1230 CF3CHO trifluoroacetaldehyde 1A'Cs
1231 CCl3CHO trichloroacetaldehyde 1A'Cs
1232 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1233 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1234 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1235 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1236 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1237 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1238 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1239 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1240 CF3COOH trifluoroacetic acid 1A'Cs
1241 C4H3ClO Furan, 2-chloro 1A'Cs
1242 C4H3ClO Furan,3-chloro 1A'Cs
1243 C4H8O2 Butanoic acid 1AC1
1244 C7H7 cycloheptatrienyl radical 2A2C2v
1245 C7H7+ cycloheptatrienyl cation 1A1'D7h
1246 C7H14 cycloheptane 1AC2
1247 CH(CN)3 tricyanomethane   
1248 HN=C=C(CN)2 Dicyanoketenimine   
1249 C6H15N triethylamine 1AC3
1250 C5H4O2 furfural 1A'OCCO cis
1251 C5H4O2 furfural 1A'OCCO trans
1252 C6H6O 2,5-Cyclohexadienone 1A1C2v
1253 HO2CCHNH2CH2OH Serine 1AC1
1254 C5H8O2 Acetylacetone 1AC2
1255 C7H10 Norbornene   
1256 C6H12O Oxepane   
1257 C3H7OC3H7 di-n-propyl ether 1A1C2v
1258 C3H7OC3H7 di-n-propyl ether 1AC2
1259 F2CCCF2 tetrafluoroallene   
1260 CF3COO- trifluoro acetate anion 1A'Cs
1261 CF3COF trifluoroacetyl fluoride 1A'Cs
1262 PF6 Hexafluorophosphate neutral 2B2C2v
1263 PF6- Hexafluorophosphate ion 1A1GOh
1264 SF6 Sulfur Hexafluoride 1A1GOh
1265 SeF6 Selenium hexafluoride 1A1GOh
1266 SF5Cl sulfur chloropentafluoride 1A1C4v
1267 CF3CHF2 pentafluoroethane 1A'Cs
1268 C8H6 Calicene 1A1C2v
1269 C8H6 benzocyclobutadiene 1A1C2v
1270 C8H6 Pentalene 1AgC2h
1271 C8H8 cubane 1A1GOh
1272 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1273 C8H16 cyclooctane 1A1D4d
1274 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1275 C6H12N2 Triethylenediamine 1A1D3
1276 S4N4 Tetrasulfur tetranitride   
1277 C6H5CHO benzaldehyde 1A'Cs
1278 C5H9NO2 Proline 1AC1
1279 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1280 C4F4 tetrafluorcyclobutadiene 1AGC2h
1281 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1282 CF3CF2Cl pentafluorochloroethane 1A'Cs
1283 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1284 C2Cl6 hexachloroethane 1A1gD3d
1285 C6H4F2 1,4-difluorobenzene 1AgD2h
1286 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1287 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1288 C6H4Cl2 1,4-dichlorobenzene   
1289 C6H5NO nitrosobenzene 1A'Cs
1290 C9H8 Indene 1A'Cs
1291 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1292 C9H12 n-propyl benzene 1A'Cs
1293 C9H20 Nonane 1A1C2v
1294 C(CN)4 tetracyanomethane 1A1Td
1295 C5H4N4 purine 1ACs
1296 C3H3N3O3 cyanuric acid 1A1'D3h
1297 CH3COC6H5 acetophenone 1AC1
1298 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1299 C3F6 hexafluoropropene   
1300 C6H3F3 Benzene trifluoride 123 1A1C2v
1301 C8H18O 1-Octanol   
1302 C10H8 Azulene 1A1C2v
1303 C10H8 naphthalene 1AgD2h
1304 C10H10 bullvalene   
1305 C6N4 Tetracyanoethylene 1AGD2h
1306 C10H22 Decane 1AGC2h
1307 C4F6 perfluorobutadiene 1AgC2h
1308 C4F6 perfluorobutadiene 1AC2
1309 B12H12-- Dodecahydrododecaborate(2-)   
1310 C12H8 biphenylene 1AgD2h
1311 C12H10 Heptalene 1AC2
1312 C6H12O6 Inositol 1A1GD3d
1313 S2F10 disulphur decafluoride   
1314 C13H10 Fluorene   
1315 C14H14 Bibenzyl 1AC2
1316 C12H10N2 azobenzene 1AGC2h
1317 C6H5COC6H5 benzophenone 1AC2
1318 C16H10 Pyrene 1AgD2h
1319 C19H16 Triphenylmethane 1AC3
1320 C24H12 Coronene 1A1GD6h
1321 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 Sn Tin atom sn  
52 Sn+ Tin cation sn+  
53 CH- methylidyne anion ch-  
54 CH+ Methylidyne cation ch+  
55 SiH2- silicon dihydride anion sih2-  
56 SiH2+ silicon dihydride cation sih2+  
57 SiH3- Silyl anion sih3-  
58 CH4+ Methane cation ch4+  
59 SiH4+ Silane cation sih4+  
60 SnH4 Stannane snh4  
61 N- Nitrogen atom anion n-  
62 P- Phosphorus atom anion p-  
63 P+ Phosphorus atom cation p+  
64 Sb Antimony atom sb  
65 NH Imidogen nh  
66 NH- Imidogen anion nh-  
67 NH+ imidogen cation nh+  
68 PH- phosphorus monohydride anion ph-  
69 PH+ phosphorus monohydride cation ph+  
70 SbH Antimony monohydride sbh  
71 ND2 Amidogen-d2 nd2  
72 NH2- amino anion nh2-  
73 PH2 Phosphino radical ph2  
74 PH2- Phosphino anion ph2-  
75 PH2+ Phosphino cation ph2+  
76 AsH2 Arsenic dihydride ash2  
77 ND3 Ammonia-d3 nd3  
78 SbH3 Stibine sbh3  
79 O- Oxygen atom anion o-  
80 Cr Chromium atom cr  
81 Te Tellurium atom te  
82 Te+ Tellurium atom cation te+  
83 DO Hydroxyl-d od  
84 DS Mercapto-d ds  
85 TeH Telluryl radical teh  
86 D2O Deuterium oxide d2o  
87 D2S Hydrogen sulfide-d2 d2s  
88 H2Te Hydrogen Telluride h2te  
89 Mn Manganese atom mn  
90 I Iodine atom iodine  
91 I- Iodine atom anion iodine-  
92 I+ Iodine atom cation iodine+  
93 DF Hydrofluoric acid-d df  
94 DCl Hydrochloric acid-d dcl  
95 HI Hydrogen iodide hi  
96 HI+ Hydrogen iodide cation hi+  
97 H2F+ dihydrogen fluoride cation h2f+  
98 H2I+ Iodonium h2i+  
99 Ne- Neon atom anion ne-  
100 Ar- Argon atom anion ar-  
101 Ar+ Argon atom cation ar+  
102 Fe Iron atom fe  
103 Xe Xenon atom xe  
104 NeH+ neon hydrogen cation neh+  
105 XeH+ Xenon, protonated xeh+  
106 Co Cobalt atom cobalt  
107 Ni Nickel atom ni  
108 Li2- lithium diatomic anion li2-  
109 Li2+ lithium diatomic cation li2+  
110 NaLi- lithium sodium anion lina-  
111 NaLi+ lithium sodium cation lina+  
112 Cu2 Copper diatomic cu2  
113 Be2- Beryllium diatomic anion be2-  
114 Be2+ Beryllium diatomic cation be2+  
115 Mg2- magnesium diatomic anion mg2-  
116 Mg2+ magnesium diatomic cation mg2+  
117 B2- Boron diatomic anion b2-  
118 Al2 Aluminum diatomic al2  
119 Al2- aluminum diatomic anion al2-  
120 Al2+ aluminum diatomic cation al2+  
121 BC- boron monocarbide anion bc-  
122 BC+ boron monocarbide cation bc+  
123 C2- carbon diatomic anion c2-  
124 SiC- silicon monocarbide anion sic-  
125 SiC+ silicon monocarbide cation sic+  
126 Si2 Silicon diatomic si2  
127 Si2- silcon diatomic anion si2-  
128 Si2+ silcon diatomic cation si2+  
129 C2H+ Ethynyl cation c2h+  
130 ZnCH2 Zinc methylene znch2  
131 CCH2 vinylidene vinylidene  
132 CuCH3 monomethyl copper cuch3  
133 ZnCH3 Zinc monomethyl znch3  
134 CH3CH methylmethylene ch3ch  
135 CH2SiH2 silaethylene ch2sih2  
136 C2H5+ Ethyl cation c2h5+  
137 CH3SiH3 methyl silane ch3sih3  
138 LiN+ Lithium Nitride cation lin+  
139 BeN- Beryllium mononitride anion ben-  
140 BN- boron nitride anion bn-  
141 AlN- aluminum mononitride anion aln-  
142 AlN+ aluminum mononitride cation aln+  
143 BN+ boron nitride cation bn+  
144 AlN Aluminum nitride aln  
145 CN+ Cyano cation cn+  
146 CP Carbon monophosphide cp  
147 CP- carbon monophosphide anion cp-  
148 CP+ carbon monophosphide cation cp+  
149 SiN Silicon nitride sin  
150 SiN- silicon mononitride anion sin-  
151 SiN+ silicon mononitride cation sin+  
152 SiP- Silicon monophosphide anion sip-  
153 SiP+ Silicon monophosphide cation sip+  
154 TiN Titanium mononitride tin  
155 PN- phosphorus nitride anion pn-  
156 PN+ phosphorus nitride cation pn+  
157 P2- phosphorus diatomic anion p2-  
158 P2+ phosphorus diatomic cation p2+  
159 SbN Antimony nitride sbn  
160 As2 Arsenic diatomic as2  
161 HNB hydrogen nitrogen boron hnb  
162 HNC hydrogen isocyanide hnc  
163 HCN- Hydrogen cyanide anion hcn-  
164 HCP Phosphaethyne hcp  
165 NNH Dinitrogen monohydride nnh  
166 HPO Hydrogen phosphorus oxide hpo  
167 HPO+ Hydrogen phosphorus oxide cation hpo+  
168 CNH2+ N-protonated hydrogen isocyanide cnh2+  
169 H2CN+ hydrocyanonium cation h2cn+  
170 HCNH+ N-protonated HCN hcnh+  
171 P2H4 Diphosphine p2h4  
172 CH3PH2 Methyl phosphine ch3ph2  
173 CH3NH3+ protonated methylamine ch3nh3+  
174 LiO- lithium oxide anion lio-  
175 LiO+ lithium oxide cation lio+  
176 NaO- sodium oxide anion nao-  
177 NaO+ sodium oxide cation nao+  
178 CuO Copper Monoxide cuo  
179 BeO- Beryllium monoxide anion beo-  
180 BeS beryllium sulfide bes  
181 MgO magnesium oxide mgo  
182 MgO- magnesium oxide anion mgo-  
183 MgO+ magnesium oxide cation mgo+  
184 MgS magnesium sulfide mgs  
185 MgS- magnesium sulfide anion mgs-  
186 MgS+ magnesium sulfide cation mgs+  
187 ZnO zinc monoxide zno  
188 ZnS Zinc sulfide zns  
189 BeS- Beryllium monosulfide anion bes-  
190 BeS+ Beryllium monosulfide cation bes+  
191 BO- boron monoxide anion bo-  
192 AlO Aluminum monoxide alo  
193 AlO- Aluminum monoxide anion alo-  
194 AlO+ aluminum monoxide cation alo+  
195 BS boron sulfide bs  
196 BS- boron monosulfide anion bs-  
197 BS+ boron monosulfide cation bs+  
198 AlS Aluminum sulfide als  
199 AlS- aluminum monosulfide anion als-  
200 AlS+ aluminum monosulfide cation als+  
201 BO+ boron monoxide cation bo+  
202 CS carbon monosulfide cs  
203 CS- carbon monosulfide anion cs-  
204 CS+ carbon monosulfide cation cs+  
205 SiO- silicon monoxide anion sio-  
206 SiO+ silicon monoxide cation sio+  
207 SiS- silicon monosulfide anion sis-  
208 SiS+ silicon monosulfide cation sis+  
209 CSe- Carbon monoselenide anion cse-  
210 CSe+ Carbon monoselenide cation cse+  
211 NS+ nitrogen sulfide cation ns+  
212 PO- phosphorus monoxide anion po-  
213 PO+ phosphorus monoxide cation po+  
214 PS- phosphorus monosulfide anion ps-  
215 PS+ phosphorus monosulfide cation ps+  
216 AsO Arsenic monoxide aso  
217 SO- sulfur monoxide anion so-  
218 S2- sulfur diatomic anion s2-  
219 S2+ sulfur diatomic cation s2+  
220 SeO- selenium monoxide anion seo-  
221 SeO+ selenium monoxide cation seo+  
222 SeS Selenium monosulfide ses  
223 SeS- selenium monosulfide anion ses-  
224 SeS+ selenium monosulfide cation ses+  
225 TeO Tellurium monoxide teo  
226 Se2- selenium diatomic anion se2-  
227 Se2+ selenium diatomic cation se2+  
228 Te2 Tellurium diatomic te2  
229 NaOH sodium hydroxide naoh  
230 MgOH magnesium hydroxide mgoh  
231 CaOH Calcium monohydroxide caoh  
232 HCS Thioformyl radical hcs  
233 HCS- Thioformyl anion hcs-  
234 HCS+ Thioformyl cation hcs+  
235 HNO- Nitrosyl hydride anion hno-  
236 HNS Sulfur imide hns  
237 HO2- Hydroperoxy anion ho2-  
238 CH3O Methoxy radical ch3o  
239 CH3S thiomethoxy ch3s  
240 CH3SeH Methane selenol ch3seh  
241 H2ONH3 Water Ammonia Dimer h2onh3  
242 LiCl- lithium chloride anion licl-  
243 LiCl+ lithium chloride cation licl+  
244 NaF- sodium fluoride anion naf-  
245 KF Potassium Fluoride kf  
246 NaCl- sodium chloride anion nacl-  
247 NaCl+ sodium chloride cation nacl+  
248 KCl Potassium Chloride kcl  
249 CuF Copper monofluoride cuf  
250 LiBr- lithium bromide anion libr-  
251 LiBr+ lithium bromide cation libr+  
252 CuCl Copper monochloride cucl  
253 NaBr Sodium Bromide nabr  
254 NaBr- sodium bromide anion nabr-  
255 NaBr+ sodium bromide cation nabr+  
256 KBr Potassium Bromide kbr  
257 LiI Lithium Iodide lii  
258 NaI Sodium Iodide nai  
259 KI Potassium Iodide ki  
260 LiF- lithium fluoride anion lif-  
261 BeF Beryllium monofluoride bef  
262 BeF+ Beryllium monofluoride cation bef+  
263 BeCl beryllium monochloride becl  
264 MgF Magnesium monofluoride mgf  
265 MgF- magnesium fluoride anion mgf-  
266 CaF Calcium monofluoride caf  
267 MgCl magnesium monochloride mgcl  
268 MgCl- magnesium monochloride anion mgcl-  
269 MgCl+ magnesium monochloride cation mgcl+  
270 CaCl calcium monochloride cacl  
271 ZnF- Zinc monofluoride anion znf-  
272 ZnF+ Zinc monofluoride cation znf+  
273 ZnCl Zinc monochloride zncl  
274 BeCl- beryllium monochloride anion becl-  
275 BeCl+ beryllium monochloride cation becl+  
276 BF- Boron monofluoride anion bf-  
277 BF+ Boron monofluoride cation bf+  
278 AlF- Aluminum monofluoride anion alf-  
279 AlF+ Aluminum monofluoride cation alf+  
280 BCl boron monochloride bcl  
281 BCl- boron monochloride anion bcl-  
282 BCl+ boron monochloride cation bcl+  
283 AlCl- aluminum monochloride anion alcl-  
284 AlCl+ aluminum monochloride cation alcl+  
285 AlI Aluminum monoiodide ali  
286 CF- carbon monofluoride anion cf-  
287 CF+ carbon monofluoride cation cf+  
288 CCl carbon monochloride ccl  
289 CCl- carbon monochloride anion ccl-  
290 CCl+ carbon monochloride cation ccl+  
291 SiCl- silicon monochloride anion sicl-  
292 SiCl+ silicon monochloride cation sicl+  
293 NF nitrogen fluoride nf  
294 NF- nitrogen monofluorine anion nf-  
295 NF+ nitrogen monofluoirde cation nf+  
296 NCl- nitrogen monochloride anion ncl-  
297 NCl+ nitrogen monochloride cation ncl+  
298 PF phosphorus monofluoride pf  
299 PF- phosphorus monofluoride anion pf-  
300 PF+ phosphorus monofluoride cation pf+  
301 PCl phosphorus chloride pcl  
302 PCl- phosphorus monochloride anion pcl-  
303 PCl+ phosphorus monochloride cation pcl+  
304 SbF Antimony monofluoride sbf  
305 SbCl Antimony monochloride sbcl  
306 FO- flourine oxide anion fo-  
307 FO+ fluorine monoxide cation fo+  
308 ClO- chlorine monoxide anion clo-  
309 SF- sulfur monofluoride anion sf-  
310 SCl- sulfur monochloride anion scl-  
311 IO Iodine monoxide io  
312 ClF- clorine monofluoride anion clf-  
313 BrF- bromine fluoride anion brf-  
314 BrF+ bromine fluoride cation brf+  
315 BrCl- bromine chloride anion brcl-  
316 BrCl+ bromine chloride cation brcl+  
317 IF Iodine monofluoride if  
318 ICl Iodine monochloride icl  
319 IBr Iodine monobromide ibr  
320 I2 Iodine diatomic i2  
321 I2+ Iodine diatomic cation i2+  
322 DOCl Hypochlorous acid-d docl  
323 HOI Hypoiodous acid hoi  
324 FHF Hydrogen difluoride fhf  
325 NH2F monofluoroamine nh2f  
326 H2F2 Hydrogen fluoride dimer h2f2  
327 CH3I methyl iodide ch3i  
328 SiH3I Silyl Iodide sih3i  
329 C3+ carbon trimer cation c3+  
330 C3H3 Propargyl radical propargyl  
331 C3H3- Propargyl anion c3h3-  
332 C3H3+ cyclopropenyl cation cpr+  
333 C3H3+ Propargyl cation c3h3+  
334 Zn(CH3)2 dimethyl zinc dmz  
335 SiH2(CH3)2 dimethylsilane dms  
336 CuCN Copper cyanide cucn  
337 N3- azide anion n3-  
338 HCNN diazomethyl radical hcnn  
339 CH2N2 diazirine ch2n2  
340 CH2NN diazomethane ch2nn  
341 CH3NC methyl isocyanide ch3nc  
342 NHCHNH2 aminomethanimine cn2h4  
343 C2H5N Aziridine c2h5n  
344 CH2CHNH2 aminoethene aminoethene  
345 CH2NCH3 N-methylmethanimine nmm  
346 NH2BHNH2 diaminoborane nh2bhnh2  
347 CH3NHCH3 Dimethylamine ch3nhch3  
348 NH2CH2NH3+ diaminoethane, protonated pdam  
349 CNO- fulminate cno-  
350 NCO- cyanate nco-  
351 SCN thiocyanato radical scn  
352 SCN- thiocyanide anion scn-  
353 BO2 Boron dioxide bo2  
354 BO2- Boron dioxide anion bo2-  
355 BO2+ Boron dioxide cation bo2+  
356 N2O+ Nitrous oxide cation n2o+  
357 CO2- Carbon dioxide anion co2-  
358 OCS+ Carbonyl sulfide cation cos+  
359 SiO2 silicon dioxide sio2  
360 CS2+ Carbon disulfide cation cs2+  
361 SCTe Carbon sulfide Telluride scte  
362 NO2- Nitrogen dioxide anion no2-  
363 PO2 Phosphorus dioxide po2  
364 PO2- Phosphorus dioxide anion po2-  
365 PO2+ Phosphorus dioxide cation po2+  
366 O3- Ozone anion o3-  
367 O3+ Ozone cation o3+  
368 SO2- Sulfur dioxide anion so2-  
369 SO2+ Sulfur dioxide cation so2+  
370 TeO2 Tellurium Dioxide teo2  
371 CS2H+ Carbon disulfide, protonated cs2h+  
372 HNCO Isocyanic acid hnco  
373 HOCN cyanic acid hocn  
374 HCO2- formate anion hco2-  
375 HNNO nitrosoazane hnno  
376 HOCO+ Hydrocarboxyl cation hoco+  
377 HNO2 Nitrous acid hno2  
378 HNO2+ nitrous acid cation hno2+  
379 CH2CO+ Ketene cation ch2co+  
380 HCCOH ethynol hccoh  
381 CH2O2 Dioxirane diox  
382 CH2CHO Vinyloxy radical ch2cho  
383 CH3CO Acetyl radical ch3co  
384 CH3CO- Acetyl anion ch3co-  
385 CH3CO+ acetyl cation ch3co+  
386 CH2OOH CH2OOH radical ch2ooh  
387 CH3OO methylperoxy radical ch3oo  
388 CH3OO- methylperoxy anion ch3oo-  
389 CH3OO+ methylperoxy cation ch3oo+  
390 CH2CHOH ethenol ch2choh  
391 NH3CHO+ Formamide, N-Protonated nh3cho+  
392 CH3OOH Methyl peroxide ch3ooh  
393 H2OH2CO water formaldehyde dimer h2oh2co  
394 CH3OHH2O methanol water dimer ch3ohh2o  
395 H2OCH3OH water methanol dimer h2och3oh  
396 ZnF2 Zinc difluoride znf2  
397 FCN Cyanogen fluoride fcn  
398 ClCN chlorocyanogen clcn  
399 ICN Cyanogen iodide icn  
400 MgCl2 Magnesium dichloride mgcl2  
401 ZnCl2 Zinc dichloride zncl2  
402 CaF2 Calcium difluoride caf2  
403 BrNO Nitrosyl bromide brno  
404 INO Nitrosyl iodide ino  
405 CF2- Difluoromethylene anion cf2-  
406 CF2+ Difluoromethylene cation cf2+  
407 CCl2 dichloromethylene ccl2  
408 CCl2- dichloromethylene anion ccl2-  
409 CCl2+ dichloromethylene cation ccl2+  
410 SiCl2 Dichlorosilylene sicl2  
411 FOO Dioxygen monofluoride radical foo  
412 ClOO chloroperoxy radical cloo  
413 ClOO+ chloroperoxy cation cloo+  
414 OClO+ Chlorine dioxide cation oclo+  
415 ClS2 Sulfur chloride cls2  
416 NF2 Difluoroamino radical nf2  
417 NF2+ Difluoroamino cation nf2+  
418 F2O Difluorine monoxide f2o  
419 SF2+ sulfur difluoride cation sf2+  
420 Cl2O Dichlorine monoxide cl2o  
421 BrOCl Bromine hypochlorite brocl  
422 BrOBr Bromine oxide brobr  
423 I3- triiodide i3-  
424 HCCF+ fluoroacetylene cation hccf+  
425 HFCO formyl fluoride hfco  
426 COHCl Formyl chloride cohcl  
427 COHBr Formyl bromide cohbr  
428 BHF2 Difluoroborane bhf2  
429 BHCl2 Borane, dichloro- bhcl2  
430 HOClO Chlorous acid hoclo  
431 CH2FCl fluorochloromethane ch2fcl  
432 CH2FI fluoroiodomethane ch2fi  
433 CH2ClI chloroiodomethane ch2cli  
434 CH2BrI bromoiodomethane ch2bri  
435 CH2I2 Diiodomethane ch2i2  
436 CH2CHF+ fluoroethene cation ch2chf+  
437 C2H3Cl Ethene, chloro- ch2chcl  
438 C2H3Br vinyl bromide c2h3br  
439 C2H3I Vinyl iodide c2h3i  
440 C2H5F fluoroethane c2h5f  
441 CH3CH2Cl Ethyl chloride c2h5cl  
442 CH3SiFH2 fluoromethylsilane ch3sifh2  
443 C2H5I Ethyl iodide c2h5i  
444 XeF2 Xenon difluoride xef2  
445 C4+ Carbon tetramer cation c4+  
446 C2H3CCH 1-Buten-3-yne c2h3cch  
447 H2CCCCH2 Butatriene h2cccch2  
448 C4H6 Cyclobutene c822355  
449 C4H6 Methylenecyclopropane c6142730  
450 CH2CCHCH3 1,2-Butadiene butad12  
451 CH3CCCH3 2-Butyne c503173  
452 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
453 CH3CHCHCH3 2-Butene, (E)- bute2e  
454 CH3CHCHCH3 2-Butene, (Z)- bute2z  
455 B(CH3)3 trimethylborane bme3  
456 Al(CH3)3 trimethyl aluminum tma  
457 C(CH3)3 Tert-butyl radical tbutyl  
458 CH2CH(CH3)2 Isobutyl radical isobutyl  
459 CH3CHCH2CH3 2-Butyl radical butyl2  
460 CH3CH(CH3)CH3 Isobutane isobutane  
461 SiH(CH3)3 trimethylsilane trimsi  
462 C2N2+ Cyanogen cation c2n2+  
463 P4 Phosphorus tetramer p4  
464 HCCCN Cyanoacetylene hcccn  
465 C3H3N acrylonitrile ch2chcn  
466 C3H7N Cyclopropylamine cpram  
467 C3H7N Azetidine azet  
468 C2H8N2 Ethylenediamine ethdiam  
469 CH3NHNHCH3 dimethyl hydrazine dmh  
470 CH3CH(NH2)CH3 2-Propanamine pram2  
471 N(CH3)3 Trimethylamine trimeam  
472 As(CH3)3 trimethyl arsine tmas  
473 Li2O2 dilithium dioxide li2o2  
474 Na2O2 disodium dioxide na2o2  
475 B2O2 Diboron dioxide b2o2  
476 CO3 Carbon trioxide co3  
477 CO3-- carbonate co3--  
478 NO3 Nitrogen trioxide no3  
479 SO3- Sulfur trioxide anion so3-  
480 SO3+ Sulfur trioxide cation so3+  
481 TeO3 Tellurium trioxide teo3  
482 HCO3- bicarbonate anion hco3-  
483 C2H2CO cyclopropenone c2h2co  
484 HCCCHO 2-propynal hcccho  
485 C2H2O2+ Ethanedial cation c2h2o2+  
486 H2CS3 thiocarbonic acid h2cs3  
487 CH3COO- acetate anion ch3coo-  
488 CH3ONO Methyl nitrite ch3ono  
489 H3BO3 Boric acid h3bo3  
490 C3H4O 2-Propyn-1-ol c107197  
491 C3H4O allenol c9000071  
492 C3H4O Cyclopropanone cpone  
493 C3H4O Methylketene c6004440  
494 NH2CONH2+ Urea cation urea+  
495 NH2CSNH2 Thiourea thiourea  
496 C2H4O2 1,3-dioxetane c2h4o2  
497 CH3COOH Acetic acid ch3cooh  
498 CH3OCHO methyl formate ch3ocho  
499 CHOCH2OH hydroxy acetaldehyde haa  
500 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
501 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
502 HCOOHH2O Formic acid water dimer hcoohh2o  
503 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
504 CH3CONH2 Acetamide acetamide  
505 C3H6O Propylene oxide prox  
506 C3H6S Thietane thietane  
507 C3H6S Thiirane, methyl- methiirane  
508 C2H6O2 1,2-Ethanediol ethdiol  
509 CH3OOCH3 dimethylperoxide dmp  
510 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
511 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
512 CH3COHCH3+ acetone, protonated acetoneh+  
513 CH3CHOHCH3 Isopropyl alcohol isoproh  
514 C3H7SH 1-Propanethiol prsh  
515 CH3CHSHCH3 2-Propanethiol isoprsh  
516 CH3SCH2CH3 Ethane, (methylthio)- etsme  
517 H2OCH3OCH3 water dimethylether dimer h2och3och3  
518 Na2F2 Sodium Fluoride Dimer na2f2  
519 Na2Cl2 Disodium dichloride na2cl2  
520 C2F2 difluoroacetylene c2f2  
521 C2Cl2 dichloroacetylene c2cl2  
522 C2Cl2+ dichloroacetylene cation c2cl2+  
523 ClNO2 Nitryl chloride clno2  
524 BrONO Bromine nitrite brono  
525 N2F2 (Z)-Difluorodiazene n2f2_z  
526 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
527 COFCl Carbonic chloride fluoride cofcl  
528 CCl2O Phosgene cl2co  
529 COBr2 Carbonic dibromide cobr2  
530 BF3- Borane, trifluoro- anion bf3-  
531 AlF2Cl Aluminum chloride difluoride alclf2  
532 AlFCl2 Aluminum dichloride fluoride alcl2f  
533 AlCl3 Aluminum trichloride alcl3  
534 AlBr3 Aluminum Bromide albr3  
535 ClO3 Chlorine trioxide clo3  
536 ClO3- chlorate anion clo3-  
537 BrO3- Bromate anion bro3-  
538 CF3 Trifluoromethyl radical cf3  
539 CCl3 Trichloromethyl radical ccl3  
540 CCl3- Trichloromethyl anion ccl3-  
541 CCl3+ Trichloromethyl cation ccl3+  
542 SiCl3 trichlorosilyl radical sicl3  
543 SiCl3+ trichlorosilyl cation sicl3+  
544 FSSF Difluorodisulfane fssf  
545 S2F2 Thio-thionyl fluoride s2f2  
546 SOCl2 thionyl chloride socl2  
547 SeOCl2 selenium oxychloride seocl2  
548 NF3- Nitrogen trifluoride anion nf3-  
549 NF3+ Nitrogen trifluoride cation nf3+  
550 PF3 Phosphorus trifluoride pf3  
551 AsF3 Arsenic trifluoride asf3  
552 PCl3 Phosphorus trichloride pcl3  
553 SbF3 Antimony Trifluoride sbf3  
554 SbCl3 Antimony Trichloride sbcl3  
555 AsBr3 Arsenic tribromide asbr3  
556 NI3 Nitrogen triiodide ni3  
557 PI3 Phosphorus triiodide pi3  
558 ClSSCl Disulfur dichloride s2cl2  
559 BrF3 Bromine trifluoride brf3  
560 IF3 iodone trifluoride if3  
561 CHF2Cl difluorochloromethane chf2cl  
562 CHFCl2 fluorodichloromethane chfcl2  
563 SiHCl3 Trichlorosilane sihcl3  
564 CHF2I difluoroiodomethane chf2i  
565 CHFClI fluorochloroiodomethane chfcli  
566 CHCl2I dichloroiodomethane chcl2i  
567 CHClBr2 Methane, dibromochloro- chclbr2  
568 CHBr3 bromoform chbr3  
569 CHI3 Iodoform chi3  
570 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
571 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
572 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
573 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
574 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
575 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
576 C2H2Br2 1,1-dibromoethene c2h2br2  
577 CH2FCHO Fluoroacetaldehyde ch2fcho  
578 CH3COF Acetyl fluoride ch3cof  
579 CH3COCl Acetyl Chloride ch3cocl  
580 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
581 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
582 CH2CFCH3 2-fluoropropene 2fpro  
583 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
584 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
585 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
586 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
587 C3H9O+ trimethyl oxonium cation c3h9o+  
588 C5H5- cylopentadienyl anion c5h5-  
589 C5H6 1,3-Cyclopentadiene c542927  
590 C5H6 1-Buten-3-yne, 2-methyl- c78808  
591 C5H6 3-Penten-1-yne, (E)- c2004695  
592 C5H6 3-Penten-1-yne, (Z)- c1574409  
593 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
594 C5H6 Cyclopropylacetylene c6746947  
595 C5H7 1,3-pentadienyl radical pdyl  
596 C5H7 cyclopentenyl radical cpyl  
597 C5H8 1,2-Butadiene, 3-methyl- c598254  
598 C5H8 1,2-Pentadiene c591957  
599 C5H8 1,3-Butadiene, 2-methyl- c78795  
600 C5H8 1,3-Pentadiene, (E)- c2004708  
601 C5H8 1,4-Pentadiene c591935  
602 C5H8 2,3-Pentadiene c591968  
603 C5H8 Cyclobutane, methylene- c1120565  
604 C5H8 Cyclopentene c142290  
605 CH3CCCH2CH3 2-Pentyne 2pentyne  
606 C5H10 1-Butene, 2-methyl- c563462  
607 C5H10 2-Butene, 2-methyl- c513359  
608 C5H10 2-Pentene, (E)- c646048  
609 C5H10 2-Pentene, (Z)- c627203  
610 C5H10 Cyclopentane c287923  
611 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
612 C5H11 2-Methylbut-2-yl radical c4348350  
613 C5H12 Butane, 2-methyl- buta2  
614 C5H12 Pentane pentane  
615 C5H12 Propane, 2,2-dimethyl- neopentane  
616 Si(CH3)4 tetramethylsilane tms  
617 N2O3 Dinitrogen trioxide n2o3  
618 C3H2N2 Malononitrile c3h2n2  
619 C2H3N3 1H-1,2,4-Triazole c288880  
620 C3H4N2 1H-Pyrazole 1hpyraz  
621 C4H5N (E)-2-Butenenitrile c627269  
622 C4H5N (Z)-2-Butenenitrile c1190767  
623 C4H5N 2H-pyrrole pyrrole2  
624 C4H5N 3H-pyrrole pyrrole3  
625 C4H5N Cyclopropanecarbonitrile c5500210  
626 CH2CHCH2CN Allylcyanide ch2chch2cn  
627 C3H6N2 3-Aminopropionitrile c151188  
628 C5H8 Bicyclo[2.1.0]pentane c185944  
629 C5H8 Spiropentane c157404  
630 C4H9N Cyclobutylamine cbam  
631 C4H9N Pyrrolidine pyrrolidine  
632 C3H10N2 1,2-Diaminopropane diampr12  
633 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
634 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
635 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
636 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
637 C3O2+ Carbon suboxide cation c3o2+  
638 CaCO3 Calcium Carbonate caco3  
639 PO4--- phosphate po4---  
640 SO4-- sulfate so4--  
641 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
642 H2SO4 Sulfuric acid h2so4  
643 CH3C(O)OO acetyl peroxy radical ch3coo2  
644 CH3NO3 Methyl nitrate ch3no3  
645 C4H4O+ Furan cation furan+  
646 C4H4S Thiophene furans  
647 C3H4O2 β–Propiolactone beta  
648 C3H4O2 2-Propenoic acid propenoic2  
649 C3H4O2 propanedial propanedial  
650 C3H4O2 propenalol propenalol  
651 C2H4O3 trioxolane124 triox  
652 HOCH2COOH Hydroxyacetic acid hac  
653 CH2CHCONH2 Acrylamide c79061  
654 CH5N3S Hydrazinecarbothioamide c79196  
655 H2NCH2COOH Glycine glycine  
656 C4H6O cis-2-butenal butenal2c  
657 C4H6O Cyclobutanone cbutone  
658 C4H6O Furan, 2,3-dihydro- furan23h  
659 C4H6O Furan, 2,5-dihydro- furan25h  
660 CHOCHCHCH3 2-Butenal butenal2  
661 C4H6S Thiophene, 2,3-dihydro- thiop23h  
662 C4H6S Thiophene, 2,5-dihydro- thiop25h  
663 C2H6N2O Urea, methyl- c598505  
664 C3H6O2 1,3-Dioxolane dioxolane  
665 CH3COOCH3 methyl acetate aame  
666 CH3SSSCH3 dimethyl trisulfide c2h6s3  
667 C3H7NO dimethylformamide dmf  
668 C3H7NO Propanamide propanam  
669 C2H3OC2H5 Ethene, ethoxy- c109922  
670 C4H8O Cyclobutanol c2919235  
671 C4H8O Furan, tetrahydro- thf  
672 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
673 CH3COCH2CH3 2-Butanone buta2one  
674 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
675 CHOCH2CH2CH3 Butanal butanal  
676 C3H8O2 1,3-Propanediol c504632  
677 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
678 C3H8O2 Methane, dimethoxy- c109875  
679 C3H8O2 Propylene glycol c57556  
680 C3H8S2 1,3-Propanedithiol c109808  
681 C4H10O 1-Propanol, 2-methyl- c78831  
682 C4H10O 2-Butanol, (.+/-.)- butanol2  
683 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
684 C4H10O Propane, 2-methoxy- c598538  
685 C4H10O+ 1-Butanol cation butanol1+  
686 C2H5SC2H5 Diethyl sulfide etset  
687 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
688 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
689 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
690 FNO3 Fluorine nitrate fno3  
691 TiCl4 Titanium tetrachloride ticl4  
692 ClO4- perchlorate anion clo4-  
693 BF4- tetrafluoroboron anion bf4-  
694 ClFO3 Perchloryl fluoride clfo3  
695 SO2Cl2 Sulfuryl chloride so2cl2  
696 F3NO Nitrogen trifluoride oxide f3no  
697 F3PO Phosphoryl fluoride pf3o  
698 Cl3PO Phosphoryl chloride pcl3o  
699 CF4 Carbon tetrafluoride cf4  
700 SiF4 Silicon tetrafluoride sif4  
701 CFCl3 Trichloromonofluoromethane cfcl3  
702 CCl4+ Carbon tetrachloride cation ccl4+  
703 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
704 SiCl4 Silane, tetrachloro- sicl4  
705 CF3I trifluoroiodomethane cf3i  
706 CCl3I trichloroiodomethane ccl3i  
707 CFClBrI fluorochlorobromoiodomethane cfclbri  
708 CF2I2 difluorodiiodomethane cf2i2  
709 CCl2I2 dichlorodiiodomethane ccl2i2  
710 CBr3I tribromoiododmethane cbr3i  
711 CI4 tetraiodomethane ci4  
712 SiI4 silicon tetraiodide sii4  
713 C2HF3 Trifluoroethylene c2hf3  
714 C2HF3+ Trifluoroethylene cation c2hf3+  
715 CHClCCl2 Trichloroethylene chclccl2  
716 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
717 HSO3F Fluorosulfonic acid hso3f  
718 CHClCCHCl 1,3-dichloroallene chclcchcl  
719 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
720 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
721 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
722 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
723 NH3BCl3 Amminetrichloroboron nh3bcl3  
724 C3H5ClO Oxirane, (chloromethyl)- c106898  
725 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
726 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
727 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
728 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
729 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
730 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
731 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
732 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
733 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
734 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
735 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
736 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
737 C4H9F 1-fluorobutane butaf1  
738 CH3CHFCH2CH3 2-fluorobutane butaf2  
739 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
740 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
741 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
742 XeF4 Xenon tetrafluoride xef4  
743 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
744 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
745 C6H4 Benzyne benzyne  
746 C6H5 phenyl phenyl  
747 C6H6 2,4-Hexadiyne hexadiyne  
748 C6H6 3,4-Dimethylenecyclobutene cb34m  
749 C6H6+ Benzene cation c6h6+  
750 C6H8 (E)-hexa-1,3,5-triene c821078  
751 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
752 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
753 C6H8 1,3-Cyclohexadiene cyhexadiene13  
754 C6H8 1,4-Cyclohexadiene cyhexadiene14  
755 C6H8 3-Methylenecyclopentene c930267  
756 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
757 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
758 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
759 C6H10 1,3-Hexadiene, (E)- hexdi13e  
760 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
761 C6H10 1,4-Hexadiene, (E)- hexdi14t  
762 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
763 C6H10 1-Butyne, 3,3-dimethyl- c917920  
764 C6H10 1-Hexyne hexyne1  
765 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
766 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
767 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
768 C6H10 2-Hexyne c764352  
769 C6H10 cyclohexene cyclohexene  
770 C6H10 Cyclopentene, 1-methyl- c693890  
771 C6H10 Cyclopentene, 3-methyl- c1120623  
772 C6H10 Cyclopentene, 4-methyl- c1759815  
773 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
774 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
775 C6H12 (E)-3-methylpent-2-ene c616126  
776 C6H12 (Z)-3-methylpent-2-ene c922623  
777 C6H12 2,3-dimethyl-but-2-ene tmeet  
778 C6H12 3-methylenepentane c760214  
779 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
780 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
781 C6H12 Cyclohexane cyclohexane  
782 C6H12 Cyclopentane, methyl- c96377  
783 C6H12 Ethylcyclobutane c4806615  
784 C6H14 Butane, 2,2-dimethyl- buta22  
785 C6H14 Butane, 2,3-dimethyl- buta23  
786 C6H14 Hexane hexane  
787 C6H14 Pentane, 2-methyl- penta2  
788 C6H14 Pentane, 3-methyl- penta3  
789 C4N2 2-Butynedinitrile c4n2  
790 C2H2N4 sym-tetrazine ttz  
791 C3H3N3 1,3,5-Triazine triazine135  
792 CH3N5 5-Aminotetrazole c4418615  
793 C4H4N2 1,3-Diazine diazine13  
794 C4H4N2 Pyrazine pyrazine  
795 C4H4N2 Pyridazine pyridazine  
796 C4H4N2 Succinonitrile c110612  
797 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
798 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
799 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
800 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
801 C5H5N E-2,4-pentadienenitrile bdcn  
802 C5H5N Pyridine pyridine  
803 B3N3H6 borazine borazine  
804 C6H6 Fulvene fulvene  
805 C4H6N2 1H-Imidazole, 2-methyl- c693981  
806 C5H7N (E)-2-Pentenenitrile c26294984  
807 C5H7N (E)-3-Pentenenitrile c16529661  
808 C5H7N (Z)-2-Pentenenitrile c25899507  
809 C5H7N 1H-Pyrrole, 1-methyl- c96548  
810 C5H7N Cyclobutanecarbonitrile c4426113  
811 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
812 C5H9N Butanenitrile, 2-methyl- c18936179  
813 C5H9N Pentanenitrile c110598  
814 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
815 C5H11N Cyclopentanamine cypentam  
816 C5H11N Piperidine piper  
817 C4H12N2 1,2-Butanediamine c4426486  
818 C4H12N2 2-Methyl-1,2-propanediamine c811938  
819 Li2CO3 Lithium Carbonate li2co3  
820 C2O4-- oxalate anion c2o4  
821 N2O4 Dinitrogen tetroxide n2o4  
822 C2H3NO3 Oxamic acid oxamic  
823 C4H4O2 2(5H)-Furanone furanone  
824 C4H4O2 2-Oxetanone, 4-methylene- c674828  
825 C2H4N2O2 Oxalamide oxalamide  
826 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
827 C3H4S3 1,3-Dithiolane-2-thione c822388  
828 C4H5NO 3-Methylisoxazole isox3m  
829 C4H5NO Isoxazole, 5-methyl- c5765446  
830 C4H5NS 4-Methylthiazole c693958  
831 C5H6S Thiophene, 2-methyl- c554143  
832 C5H6S Thiophene, 3-methyl- c616444  
833 C4H6O2 2,3-Butanedione c431038  
834 C4H6O2 2-Propenoic acid, methyl ester c96333  
835 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
836 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
837 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
838 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
839 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
840 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
841 C4H6OS Vinyl sulfoxide c1115157  
842 CH6N4S Carbonothioic dihydrazide thiacarb  
843 C2H6N2O2 (E)-Azodioxymethane c37765154  
844 C2H6N2O2 Dimethylnitroamine c4164287  
845 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
846 C2H6O3S Sulfurous acid, dimethyl ester c616422  
847 C4H7NO 2-Pyrrolidinone c616455  
848 C4H7NO Methacrylamide c79390  
849 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
850 HCONH2CN2H4 formamide aminomethanimine dimer d13  
851 CH3CH(CH3)ONO Isopropyl nitrite c541424  
852 CH3CH(NH2)COOH Alanine alanine  
853 CH3NHCH2COOH Sarcosine sarcosine  
854 NH2CH2CH2COOH β–alanine betaalanine  
855 NH2COOC2H5 Urethane urethane  
856 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
857 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
858 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
859 NH2CONHC2H5 Urea, ethyl- c625525  
860 C4H8O2 1,3-Dioxane dioxan13  
861 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
862 C4H8O2 1,4-Dioxane dioxan14  
863 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
864 C4H8OS s-Ethyl thioacetate c625605  
865 C3H8O3 1,2,3-Propanetriol glycerin  
866 C3H8O2S (Methylsulfonyl)ethane c594434  
867 C4H9NO Butanamide c541355  
868 C4H9NO Propanamide, 2-methyl- c563837  
869 C5H10O 2-Butanone, 3-methyl- c563804  
870 C5H10O 2H-Pyran, tetrahydro- c142687  
871 C5H10O 2-Pentanone mpk  
872 C5H10O Cyclopentanol c96413  
873 C5H10O Oxetane, 3,3-dimethyl- c6921353  
874 C5H10O Pentanal pal  
875 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
876 C5H10S 3-Ethylthio-1-propene c5296628  
877 C5H10S Cyclopentanethiol c1679078  
878 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
879 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
880 C4H10O2 1,1-Dimethoxyethane c534156  
881 C4H10O2 1,3-Butanediol budiol13  
882 C4H10O2 1,4-Butanediol budiol14  
883 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
884 C4H10OS Diethyl sulfoxide c70291  
885 C4H10S2 1,4-Butanedithiol budisl14  
886 C4H11NO Diethylhydroxylamine c3710847  
887 C5H12O 1-Butanol, 2-methyl- c137326  
888 C5H12O 1-Butanol, 3-methyl- c123513  
889 C5H12O 1-Pentanol pentanol1  
890 C5H12O 2-Butanol, 3-methyl- c598754  
891 C5H12O 2-Pentanol peol2  
892 C5H12O 3-Pentanol pentan3ol  
893 C5H12O Butane, 1-methoxy- meobu  
894 C5H12O Propane, 1-ethoxy- proet  
895 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
896 C5H12S 1-Butanethiol, 2-methyl- c1878188  
897 C5H12S 1-Butanethiol, 3-methyl- c541311  
898 C5H12S 1-Pentanethiol c110667  
899 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
900 C5H12S 2-Butanethiol, 2-methyl- c1679090  
901 C5H12S 2-Butanethiol, 3-methyl- c2084186  
902 C5H12S Butane, 1-(methylthio)- c628295  
903 C5H12S Ethyl propyl sulfide c4110503  
904 C5H12S Propane, 2-(ethylthio)- c5145993  
905 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
906 CF3CN Acetonitrile, trifluoro- cf3cn  
907 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
908 B2F4 Diboron tetrafluoride b2f4  
909 C2F4 Tetrafluoroethylene c2f4  
910 C2F4+ Tetrafluoroethylene cation c2f4+  
911 C2FCl3 fluorotrichloroethene c2fcl3  
912 C2Cl4 Tetrachloroethylene c2cl4  
913 AsF5 Arsenic pentafluoride asf5  
914 PCl5 Phosphorus pentachloride pcl5  
915 SbCl5 Antimony pentachloride sbcl5  
916 BrF5 bromine pentafluoride brf5  
917 ClF5 chlorinepentafluoride clf5  
918 IF5 pentafluoroiodine if5  
919 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
920 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
921 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
922 C4H8Cl2 1,4-Dichlorobutane c110565  
923 C4H8Cl2 Butane, 1,2-dichloro- c616217  
924 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
925 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
926 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
927 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
928 C5H11Cl Pentane, 1-chloro- pencl1  
929 C6H5CH2 benzyl radical benzyl  
930 C6H5CH3 toluene toluene  
931 C7H8 cycloheptatriene cht  
932 C7H8 Norbornadiene norbor  
933 C7H8 Quadricyclane qucy  
934 C7H12 Norbornane nor  
935 C7H16 2-methylhexane 2mhex  
936 C7H16 3-methylhexane hex3m  
937 C7H16 heptane heptane  
938 C6H7N 2-Methylpyridine mp  
939 C6H5NH2 aniline aniline  
940 C6H13N 2-Methylpiperidine pip2m  
941 C6H13N cyclohexanamine cham  
942 N2O5 Dinitrogen pentoxide n2o5  
943 C4H2O3 Maleic Anhydride malan  
944 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
945 C6H5O phenoxy radical phenoxy  
946 C5H5NO 2(1H)-Pyridinone c72762006  
947 C5H5NO 2(3H)-Pyridinone c9000048  
948 C5H5NO 2(5H)-Pyridinone c9000037  
949 C5H5NO 2-Pyridinol c109104  
950 C5H5NO 3(2H)-Pyridinone c9000004  
951 C5H5NO 3(4H)-Pyridinone c9000026  
952 C5H5NO 3(6H)-Pyridinone c9000015  
953 C5H5NO 3-Pyridinol c109002  
954 C5H5NO 4(1H)-Pryidinone c9000060  
955 C5H5NO 4(3H)-Pryidinone c9000059  
956 C5H5NO 4-Pyridinol c626642  
957 C6H5OH phenol phenol  
958 C6H6O 2,4-Cyclohexadienone c24599573  
959 C6H5SH Benzenethiol phsh  
960 C4H8O2S Sulfolane sulfolane  
961 CH(C2H3)3 trivinyl methane tvm  
962 C6H10O cyclohexanone chexo  
963 C6H12O hexanal c6h12o  
964 CF3COCl trifluoroacetyl chloride cf3cocl  
965 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
966 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
967 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
968 CCl3CHCl2 pentachloroethane ccl3chcl2  
969 C6H5F Fluorobenzene bzf  
970 C6H5Cl chlorobenzene bzcl  
971 C6H5Br bromobenzene bzbr  
972 C6H5CCH phenylacetylene phac  
973 C6H5CHCH2 Styrene styrene  
974 C8H8 cyclooctatetraene cot  
975 C6H5CH2CH3 Ethylbenzene etbz  
976 CH3C6H4CH3 meta-xylene mxylene  
977 CH3C6H4CH3 paraxylene pxylene  
978 C8H18 Octane c8h18  
979 C6H5CN phenyl cyanide phcn  
980 C4O4-- squarate dianion c4o4--  
981 S8 Octasulfur s8  
982 C6H4O2 parabenzoquinone pbq  
983 C4H4N2O2 Uracil uracil  
984 C6H5OCH3 Anisole anisole  
985 C6H12O2 Methyl pivalate c598981  
986 C6H12O2 Hexanoic acid hexa  
987 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
988 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
989 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
990 C2F6 hexafluoroethane c2f6  
991 IF7 Iodine heptafluoride if7  
992 C6H4F2 metadifluorobenzene mdfb  
993 C6H4F2 orthodifluorobenzene odfb  
994 C8H7N Indole indole  
995 C6H5NO2 Nitrobenzene c6h5no2  
996 C6H5COOH benzoic acid benzo  
997 C10H16 adamantane adamantane  
998 C6N4- tetracyanoethylene anion tcne-  
999 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1000 C3F8 perfluoropropane c3f8  
1001 Fe(CO)5 Iron pentacarbonyl ipc  
1002 Fe(C5H5)2 ferrocene fecp2  
1003 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1004 C12H8 Acenaphthylene acenaph  
1005 C12H10 biphenyl biphenyl  
1006 C6F6 hexafluorobenzene c6f6  
1007 C14H10 Anthracene anth  
1008 C14H10 Phenanthrene phenanthrene  
1009 C18H12 Tetracene tetracene