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 SVWN /6-31G(2df,p)

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 CH4+ Methane cation 2B1C2v
110 CH4+ Methane cation 2T2Td
111 CH4+ Methane cation 2B2D2d
112 CHD3 methane-d3 1A1C3v
113 SiH2D2 silane-d2   
114 SiH4 Silane 1A1Td
115 GeH4 Germane 1A1Td
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 PH phosphorus monohydride 3Σ-C∞v
127 AsH Arsenic monohydride 3ΣC∞v
128 AsH Arsenic monohydride 1ΣC∞v
129 AsH+ Arsenic monohydride cation 2ΠC∞v
130 NH2 Amino radical 2B1C2v
131 NH2+ Amino cation 3B1C2v
132 NH2+ Amino cation 1A1C2v
133 AsH2+ Arsenic dihydride cation 1A1C2v
134 NH3 Ammonia 1A1C3v
135 NH3- Ammonia anion 2A1C3v
136 NH3+ ammonia cation 2A2"D3h
137 PH3 Phosphine 1A1C3v
138 PH3+ Phosphine cation 2A1C3v
139 AsH3 Arsine 1A1C3v
140 AsH3+ Arsine cation 2A1C3v
141 AsH4+ Arsonium   
142 NH4 Ammonium radical   
143 NH4+ ammonium cation 1A1Td
144 PH4 Phosphoranyl radical   
145 PH4+ phosphonium cation   
146 O Oxygen atom 3SKh
147 O+ Oxygen atom cation 4SKh
148 S Sulfur atom 3PKh
149 S Sulfur atom   
150 S- Sulfur atom anion 2PKh
151 S+ Sulfur atom cation 4SKh
152 Se Selenium atom 3PKh
153 Se- Selenium atom anion 2PKh
154 Se+ Selenium atom cation 4SKh
155 OH Hydroxyl radical 2ΠC∞v
156 OH- hydroxide anion 1ΣC∞v
157 OH+ hydoxyl cation 3ΣC∞v
158 HS Mercapto radical 2ΠC∞v
159 HS- mercapto anion 1ΣC∞v
160 HS+ sulfur monohydride cation 3ΣC∞v
161 CrH Chromium hydride 6ΣC∞v
162 CrH+ Chromium hydride cation 5ΣC∞v
163 HSe Selenium monohydride 2ΠC∞v
164 HSe- selenium monohydride anion 1ΣC∞v
165 HSe+ selenium monohydride cation 3ΣC∞v
166 H2O Water 1A1C2v
167 H2O- water anion 2A1C2v
168 H2O- water anion 2A'Cs
169 H2O+ water cation 2B1C2v
170 HDO Water-d1 1A1C2v
171 H2S Hydrogen sulfide 1A1C2v
172 H2S- Hydrogen sulfide anion 2A'Cs
173 H2S+ Hydrogen sulfide cation 2B1C2v
174 H2Se Hydrogen selenide 1A1C2v
175 H2Se+ Hydrogen selenide cation 2B1C2v
176 H3O+ hydronium cation 1A1C3v
177 H3S+ Sulfonium cation 1A1C3v
178 H3Se+ Hydrogen Selenide, protonated 1A1C3v
179 F Fluorine atom 2PKh
180 F- Fluorine atom anion 1SKh
181 F+ Fluorine atom cation 3SKh
182 F+ Fluorine atom cation 1DKh
183 Cl Chlorine atom 2PKh
184 Cl- Chlorine atom anion 1SKh
185 Cl+ Chlorine atom cation 3PKh
186 Cl+ Chlorine atom cation 1DKh
187 Br Bromine atom 2PKh
188 Br- Bromine atom anion 1SKh
189 Br+ Bromine atom cation 3PKh
190 HF Hydrogen fluoride 1ΣC∞v
191 HF- hydrogen fluoride anion 2ΣC∞v
192 HF+ hydrogen fluoride cation 2ΠC∞v
193 HCl Hydrogen chloride 1ΣC∞v
194 HCl- hydrogen chloride anion 2ΣC∞v
195 HCl+ hydrogen chloride cation 2ΠC∞v
196 HBr hydrogen bromide 1ΣC∞v
197 HBr- hydrogen bromide anion 2ΣC∞v
198 HBr+ hydrogen bromide cation 2ΠC∞v
199 H2Cl+ dihydrogen monochloride cation 1A1C2v
200 H2Br+ protonated hydrogen bromide 2A1C2v
201 Ne Neon atom 1SKh
202 Ne Neon atom   
203 Ne+ Neon atom cation 2PKh
204 Ar Argon atom 1SKh
205 Kr Krypton atom 1SKh
206 Kr+ Krypton cation 2PKh
207 HeLi+ Helium Lithium cation   
208 NeH neon hydrogen 2ΣC∞v
209 ArH+ Argon hydride cation 1ΣC∞v
210 KrH+ Protonated Krypton 1ΣC∞v
211 H2Ar H2 Ar dimer 1ΣC∞v
212 Li2 Lithium diatomic 1ΣgD∞v
213 NaLi lithium sodium 1ΣC∞v
214 LiK Lithium Potassium 1ΣC∞v
215 Na2 Sodium diatomic 1ΣgD∞h
216 Na2- sodium diatomic anion 2ΣuD∞h
217 Na2+ sodium diatomic cation 2ΣgD∞h
218 NaK Sodium Potassium 1ΣC∞v
219 NaK+ Sodium Potassium diatomic cation 1
220 K2 Potassium diatomic 1ΣgD∞h
221 LiBe Lithium Beryllium 2ΣC∞v
222 LiMg Lithium magnesium 2ΣC∞v
223 NaBe Sodium Beryllium 2ΣC∞v
224 NaMg Sodium Magnesium 2ΣC∞v
225 Be2 Beryllium diatomic 1ΣgD∞h
226 Be2 Beryllium diatomic 3ΠgD∞h
227 BeMg Beryllium Magnesium 1ΣC∞v
228 Mg2 Magnesium diatomic 1ΣgD∞h
229 Ca2 Calcium diatomic 1ΣGD∞h
230 LiB Lithium boride 3ΠC∞v
231 LiAl Lithium Aluminum   
232 NaAl Sodium aluminum 1ΣC∞v
233 BeB Beryllium monoboride 2ΠC∞v
234 B2 Boron diatomic 3ΣgD∞h
235 B2 Boron diatomic 1ΣgD∞h
236 B2 Boron diatomic 5ΣuD∞h
237 B2+ Boron diatomic cation 2ΠD∞h
238 BAl Boron Aluminum 3ΣC∞v
239 BGa Boron Gallium 3ΣC∞v
240 AlGa Aluminum Gallium 3ΣC∞v
241 AlGa Aluminum Gallium 1ΣC∞v
242 Ga2 Gallium diatomic 3Piu 
243 HBBH Diborane(2) 3ΣGD∞h
244 LiBH4 Lithium borohydride 1A1C3v
245 B2H4 Diborane(4) D2d 1A1D2d
246 HBHHBH Diborane(4) C2V 1A1C2v
247 B2H6 Diborane 1AgD2h
248 B2H6+ Diborane cation   
249 Al2H6 dialane 1AGD2h
250 Ga2H6 digallane 1AGD2h
251 LiC Lithium Carbide 4ΣC∞v
252 BeC Beryllium Carbide 3Σ-C∞v
253 BeC Beryllium Carbide   
254 CaC Calcium monocarbide   
255 BC boron monocarbide 4Σ-C∞v
256 AlC Aluminum carbide 4ΣC∞v
257 BSi Boron silicide 4ΣC∞v
258 BSi Boron silicide 2ΣC∞v
259 C2 Carbon diatomic 1Σg+D∞h
260 C2 Carbon diatomic 3Σg- 
261 C2+ carbon diatomic cation 4ΣgD∞h
262 SiC silicon monocarbide 3ΣC∞v
263 SiC silicon monocarbide 1ΣC∞v
264 GeC Germanium monocarbide 1ΣC∞v
265 GeC Germanium monocarbide   
266 SiGe Silicon Germanium   
267 Ge2 Germanium diatomic 3ΣgD∞h
268 Ge2 Germanium diatomic 1ΣGD∞h
269 C2H Ethynyl radical 2ΣC∞v
270 C2H- Ethynyl anion 1ΣC∞v
271 C2H2 Acetylene 1ΣgD∞h
272 C2H2+ acetylene cation 2ΠuD∞h
273 C2H2+ acetylene cation   
274 CCH2 vinylidene 3B2C2v
275 H2CC- vinylidene anion   
276 HCCH- acetylene anion   
277 HCCH- acetylene anion   
278 Si2H2 disilyne   
279 Si2H2 disilyne   
280 Si2H2 disilyne   
281 Si2H2 disilyne   
282 CH3Li methyl lithium 1A1C3v
283 CH2BH methyleneborane 1A1C2v
284 C2H3 vinyl 2A'Cs
285 C2H3- vinyl anion 1A'Cs
286 C2H3+ vinyl cation 1A1C2V bridging H
287 C2H3+ vinyl cation 1A1C2V HCCH2
288 C2H4 Ethylene 1AgD2h
289 C2H4- Ethylene anion 2B2gD2h
290 C2H4- Ethylene anion 2AgC2h
291 C2H4+ Ethylene cation 2B3uD2h
292 C2H4+ Ethylene cation 2B3D2
293 Si2H4 Disilene   
294 Si2H4 Disilene   
295 Si2H4 Disilene   
296 CH3BH2 methylborane 1A'Cs
297 C2H5 Ethyl radical 2A'Cs
298 C2H5- Ethyl anion 1A'Cs
299 C2H6 Ethane 1A1gD3d
300 C2H6 Ethane 1A1'D3h
301 C2H6+ ethane cation 2BgC2h
302 C2H6+ ethane cation 2AgCi
303 Si2H6 disilane 1EuD3d
304 C2H7+ Ethane, protonated 1AC2
305 LiN Lithium Nitride 3ΣC∞v
306 LiP Lithium monophosphide   
307 LiP Lithium monophosphide   
308 BeN Beryllium mononitride 4ΣC∞v
309 BeN Beryllium mononitride 2ΠC∞v
310 BeN+ Beryllium mononitride cation 3ΣC∞v
311 BeN+ Beryllium mononitride cation 1ΣC∞v
312 MgN Magnesium Nitride   
313 MgN Magnesium Nitride   
314 BP Boron monophosphide 3ΠC∞v
315 BP Boron monophosphide 1ΣC∞v
316 AlP Aluminum monophosphide 3ΣC∞v
317 AlP Aluminum monophosphide 3ΠC∞v
318 AlP Aluminum monophosphide 1ΣC∞v
319 GaN Gallium mononitride 3ΠC∞v
320 GaN Gallium mononitride 1ΣC∞v
321 GaP Gallium monophosphide 3ΣC∞v
322 GaP Gallium monophosphide 1ΣC∞v
323 GaAs Gallium arsenide 3Π 
324 GaAs Gallium arsenide 1Σ 
325 BN boron nitride 3ΠC∞v
326 BN boron nitride 1ΣC∞v
327 CN Cyano radical 2ΣC∞v
328 CN- cyanide anion 1ΣC∞v
329 SiP Silicon monophosphide 2ΠC∞v
330 N2 Nitrogen diatomic 1ΣgD∞h
331 N2 Nitrogen diatomic   
332 N2- nitrogen diatomic anion 2ΠgD∞h
333 N2+ diatomic nitrogen cation 2ΣgD∞h
334 PN Phosphorus mononitride 1ΣC∞v
335 P2 Phosphorus diatomic 1ΣgD∞h
336 AsN Arsenic mononitride 1ΣC∞v
337 AsP Arsenic monophosphide 1ΣC∞v
338 HCN Hydrogen cyanide 1ΣC∞v
339 HCN- Hydrogen cyanide anion 2A'Cs
340 HCN+ hydrogen cyanide cation 2ΠC∞v
341 HNC+ hydrogen isocyanide cation   
342 HCP+ Phosphaethyne cation   
343 NNH+ Dinitrogen monohydride cation 1ΣC∞v
344 LiNH2 lithium amide   
345 HBNH Boranimine 1ΣC∞v
346 CNH2 Aminomethylidyne radical 2B2C2v
347 H2CN Dihydrogen cyanide radical 2B2C2v
348 HCNH methyleneazane 2A'CS cis
349 HCNH methyleneazane 2A'CS trans
350 H2NN Isodiazene   
351 N2H2 (E)-diazene 1AgC2h
352 N2H2 (Z)-Diazene 1A1C2v
353 N2H2+ trans-diazene cation 2AGC2h
354 CH2NH Methanimine 1A'Cs
355 CH2NH+ Methanimine cation   
356 CHNH2 aminomethylene   
357 CHNH2+ Aminocarbene cation   
358 CH2PH Phosphaethene 1A'Cs
359 BH2NH2 Boranamine   
360 CH2NH2+ methyleneamine cation 1A1C2v
361 N2H4 Hydrazine 1AC2
362 N2H4+ hydrazine cation 2AGC2h
363 CH3NH2 methyl amine 1A'Cs
364 CH3NH2+ methyl amine cation 2A'Cs
365 SiH3NH2 Silane, amino   
366 N2H5+ protonated hydrazine 1A'Cs
367 BH3PH3 borane phosphine   
368 BH3NH3 borane ammonia 1A1C3v
369 CH3NH3 methyl ammonium radical 2A1C3v
370 CH3PH3+ methyl phosphine, protonated 1A1C3v
371 NH3NH3 Ammonia Dimer 1AgC2h
372 NH3NH3 Ammonia Dimer 1A'Cs
373 N2H7+ ammonia ammonium dimer   
374 LiO lithium oxide 2ΣC∞v
375 LiS Lithium monosulfide 2ΠC∞v
376 LiS+ Lithium sulfide cation 3ΣC∞v
377 NaO sodium monoxide 2ΣC∞v
378 KO Potassium monoxide 2ΣC∞v
379 KO+ Potassium monoxide cation 3ΣC∞v
380 NaS Sodium sulfide 2ΠC∞v
381 LiSe Lithium monoselenide   
382 BeO beryllium oxide 1ΣC∞v
383 BeO+ Beryllium monoxide cation 2ΠC∞v
384 CaO Calcium monoxide 1ΣC∞v
385 CaS Calcium sulfide 1ΣC∞v
386 BO boron monoxide 2ΣC∞v
387 ScO Scandium monoxide 2ΣC∞v
388 GaO Gallium monoxide 2ΣC∞v
389 GaS Gallium monosulfide   
390 CO Carbon monoxide 1ΣC∞v
391 CO Carbon monoxide 3ΠC∞v
392 CO- carbon monoxide anion 2ΠC∞v
393 CO+ carbon monoxide cation 2ΣC∞v
394 SiO Silicon monoxide 1ΣC∞v
395 SiS silicon monosulfide 1ΣC∞v
396 TiO Titanium monoxide 3ΔC∞v
397 CSe Carbon monoselenide 1ΣC∞v
398 GeO Germanium monoxide 1ΣC∞v
399 GeO+ Germanium monoxide cation 2ΣC∞v
400 GeS Germanium monosulfide 1ΣC∞v
401 SiSe Silicon Monoselenide   
402 SiSe+ Silicon Monoselenide cation   
403 GeSe Germanium monoselenide   
404 NO Nitric oxide 2ΠC∞v
405 NO- nitric oxide anion 3ΣC∞v
406 NO+ nitric oxide cation 1ΣC∞v
407 NS Mononitrogen monosulfide 2ΠC∞v
408 NS- nitrogen sulfide anion 3ΣC∞v
409 PO Phosphorus monoxide 2ΠC∞v
410 PS phosphorus sulfide 2ΣC∞v
411 VO Vanadium monoxide 4Σ- 
412 NSe Nitrogen monoselenide 2ΠC∞v
413 AsS Arsenic monosulfide 2ΠC∞v
414 PSe Phosphorus monoselenide 2ΠC∞v
415 AsSe Arsenic monoselenide 2ΠC∞v
416 O2 Oxygen diatomic 3ΣgD∞h
417 O2 Oxygen diatomic 1ΔgD∞h
418 O2- oxygen diatomic anion 2ΠD∞h
419 O2-- dioxygen dianion   
420 O2+ diatomic oxygen cation 2ΠgD∞h
421 SO Sulfur monoxide 3ΣC∞v
422 SO Sulfur monoxide 1ΣC∞v
423 SO+ sulfur monoxide cation 2ΠC∞v
424 S2 Sulfur diatomic 3ΣgD∞h
425 SeO Selenium monoxide 3ΣC∞v
426 Se2 Selenium diatomic 3ΣgD∞h
427 LiOH lithium hydroxide 1ΣC∞v
428 KOH Potassium hydroxide 1ΣC∞v
429 BeOH beryllium monohydroxide 2A'Cs
430 BeOH beryllium monohydroxide 2ΣC∞v
431 HBO Boron hydride oxide 1ΣC∞v
432 HBS hydrogen boron sulfide 1ΣC∞v
433 COH Hydroxymethylidyne   
434 COH+ Carbon Monoxide, protonated 1ΣC∞v
435 HCO Formyl radical 2A'Cs
436 HCO- formyl anion 1A'Cs
437 HCO+ Formyl cation 1ΣC∞v
438 HNO Nitrosyl hydride 1A'Cs
439 HNO+ Nitrosyl hydride cation 2A'Cs
440 NOH Hydroxyimidogen 3A"Cs
441 NOH+ O-protonated nitric oxide 2A'Cs
442 HO2 Hydroperoxy radical 2A"Cs
443 HO2+ Hydroperoxy cation 3A"Cs
444 HSO+ Sulfur Monoxide, S-protonated   
445 SOH Sulfur Hydroxide   
446 SOH+ Sulfur Monoxide, protonated   
447 HS2 Thiosulfeno radical 2A"Cs
448 H2CO Formaldehyde 1A1C2v
449 H2CO- formaldehyde anion 2A'Cs
450 H2CO- formaldehyde anion   
451 H2CO+ formaldehyde cation 2B2C2v
452 HOCH hydroxycarbene 1A'CS trans
453 HOCH hydroxycarbene 1A'CS cis
454 H2CS Thioformaldehyde 1A1C2v
455 H2CS- thioformaldehyde anion   
456 H2CS- thioformaldehyde anion   
457 H2CS+ thioformaldehyde cation 2B2C2v
458 H2CSe Selenoformaldehyde   
459 H2NO nitroxide 2B1C2v
460 H2NO nitroxide 2A'Cs
461 H2O2 Hydrogen peroxide 1AC2
462 H2O2 Hydrogen peroxide 1AgC2h
463 H2O2+ Hydrogen peroxide cation 2BgC2h
464 H2O2+ Hydrogen peroxide cation 2A1C2v
465 H2OO water oxide   
466 HOSH hydrogen thioperoxide   
467 H2S2 Disulfane 1AC2
468 H2S2+ hydrogen disulfide cation 2BgC2h
469 H2Se2 hydrogen diselenide   
470 CH2OH Hydroxymethyl radical 2AC1
471 CH2OH+ hydroxymethyl cation 1A'Cs
472 CH3O- methoxy anion 1A1C3v
473 CH3O+ Methoxy cation 3A1C3v
474 H2CSH+ Thioformaldehyde, protonated 1A'Cs
475 NH2OH hydroxylamine 1A'Cs
476 NH2OH+ Hydroxylamine cation   
477 NH3O Ammonia Oxide 1A1C3v
478 H2POH Phosphinous acid 1A1'CS trans
479 H2POH Phosphinous acid 1A1'CS cis
480 H3PO Phosphine oxide 1A1C3v
481 NH2SH Thiohydroxylamine   
482 NH2SH Thiohydroxylamine   
483 NH3S sulfidoazane   
484 CH3OH Methyl alcohol 1A'Cs
485 CH3OH- Methyl alcohol anion 2A'Cs
486 CH3OH- Methyl alcohol anion 2A'CS eclipsed
487 CH3OH+ Methyl alcohol cation 2A"Cs
488 CH3OH+ Methyl alcohol cation 2AC1
489 CH3SH Methanethiol 1A'Cs
490 CH3SH+ Methanethiol cation 2A"Cs
491 SiH3OH silanol   
492 CH3SeH Methane selenol 1A'Cs
493 NH2OH2+ protonated hydroxylamine   
494 NH3OH+ N-protonated hydroxylamine   
495 H2OH2O water dimer 1A'Cs
496 CH3OH2+ Methanol, protonated 1A'Cs
497 CH3SH2+ protonated methylsulfide 1A'Cs
498 H5O2+ Dihydroxonium ion 1AC2
499 LiF lithium fluoride 1ΣC∞v
500 LiCl lithium chloride 1ΣC∞v
501 NaF sodium fluoride 1ΣC∞v
502 NaF+ sodium fluoride cation 2ΣC∞v
503 NaCl Sodium Chloride 1ΣC∞v
504 LiBr Lithium Bromide 1ΣC∞v
505 LiF+ lithium fluoride cation 2ΠC∞v
506 BeF- Beryllium monofluoride anion 1ΣC∞v
507 MgF+ magnesium fluoride cation 1ΣC∞v
508 TiCl Titanium Monochloride 4ΣC∞v
509 ZnF Zinc monofluoride 2ΣC∞v
510 CaBr Calcium monobromide   
511 BF Boron monofluoride 1ΣC∞v
512 AlF Aluminum monofluoride 1Σ+C∞v
513 AlCl Aluminum monochloride 1ΣC∞v
514 ScF Scandium monofluoride 1ΣC∞v
515 BBr Boron monobromide 1ΣC∞v
516 GaF Gallium monofluoride 1ΣC∞v
517 GaF+ Gallium monofluoride cation 2ΣC∞v
518 AlBr Aluminum monobromide   
519 GaCl Gallium monochloride 1ΣGC∞v
520 GaCl+ Gallium monochloride cation 2ΣC∞v
521 GaBr Gallium monobromide   
522 CF Fluoromethylidyne 2ΠC∞v
523 SiF silicon monofluoride 2ΠC∞v
524 SiF- silicon monofluoride anion 3ΣC∞v
525 SiF+ silicon monofluoride cation 1ΣC∞v
526 SiCl Clorosilylidyne 2ΠC∞v
527 CBr Carbon monobromide 2ΠC∞v
528 GeF Germanium monofluoride 2ΠC∞v
529 GeF+ Germanium monofluoride cation 1ΣC∞v
530 GeCl Germanium monochloride 2ΠC∞v
531 GeCl+ Germanium monochloride cation   
532 SiBr Silicon monobromide 2ΠC∞v
533 SiBr+ Silicon monobromide cation   
534 NCl nitrogen monochloride 3ΣC∞v
535 AsF Arsenic monofluoride 3ΣC∞v
536 AsF Arsenic monofluoride 1ΔC∞v
537 NBr nitrogen monobromide 3Σ-C∞v
538 AsCl Arsenic monochloride 3ΣC∞v
539 PBr Phosphorus monobromide   
540 FO Oxygen monofluoride 2ΠC∞v
541 ClO Monochlorine monoxide 2ΠC∞v
542 ClO+ chlorine monoxide cation 3ΣC∞v
543 SF Monosulfur monofluoride 2ΠC∞v
544 SF+ sulfur monofluoride cation 3ΣC∞v
545 SCl sulfur monochloride 2ΠC∞v
546 SCl+ sulfur monochloride cation 3ΣgC∞v
547 BrO Bromine monoxide 2ΠC∞v
548 BrO- Bromine monoxide anion 1ΣC∞v
549 BrO+ Bromine monoxide cation   
550 SeF Selenium monofluoride 2ΠC∞v
551 SBr Sulfur monobromide radical   
552 SBr+ Sulfur monobromide cation   
553 SeCl Selenium monochloride 2ΠC∞v
554 SeBr Selenium monobromide   
555 BrCl Bromine monochloride 1ΣC∞v
556 F2 Fluorine diatomic 1ΣgD∞h
557 F2- flourine diatomic anion 2ΣuD∞h
558 F2+ flourine diatomic cation 2ΠgD∞h
559 ClF Chlorine monofluoride 1Σ+C∞v
560 ClF+ clorine monofluoride cation 2ΠC∞v
561 Cl2 Chlorine diatomic 1ΣgD∞h
562 Cl2- chlorine diatomic anion 2ΣuD∞h
563 Cl2+ chlorine diatomic cation 2ΠgD∞h
564 BrF Bromine monofluoride 1ΣC∞v
565 Br2 Bromine diatomic 1ΣgD∞h
566 Br2- bromine diatomic anion 2ΣuD∞h
567 Br2+ bromine diatomic cation 2ΠgD∞h
568 HCF Fluoromethylene 1A'Cs
569 HCF Fluoromethylene 3A"Cs
570 HCCl Chloromethylene 1A'Cs
571 HCCl Chloromethylene 3A"Cs
572 HSiF fluorosilylene   
573 HSiCl Chlorosilylene   
574 HSiBr monobromosilylene   
575 CHBr bromomethylene 1A'Cs
576 CHBr bromomethylene 3A"Cs
577 HOF Hypofluorous acid 1A'Cs
578 HOCl hypochlorous acid 1A'Cs
579 HOCl+ hypochlorous acid cation   
580 HOBr Hypobromous acid 1A'Cs
581 HOBr+ Hypobromous acid cation 2A"Cs
582 F2H+ Fluorine, protonated 1A'Cs
583 FHF- Hydrogen difluoride anion 1ΣgD∞h
584 ClFH+ Chlorine fluoride, F-protonated   
585 FClH+ Chlorine fluoride, Cl-protonated   
586 Cl2H+ Chlorine, protonated 1A'Cs
587 CH2Br bromomethyl radical 2A'Cs
588 CH2Br bromomethyl radical   
589 CH2F fluoromethyl radical 2ACs
590 CH2F+ fluoromethyl cation   
591 CH2Cl+ chloromethyl cation   
592 CH2Cl chloromethyl radical 2A'Cs
593 CH2Cl chloromethyl radical 2B1C2v
594 NH2Cl chloramine 1A'Cs
595 CH3F+ methyl fluoride cation   
596 CD3F methylfluoride-d3 1A1C3v
597 CH3F Methyl fluoride 1A1C3v
598 CD3Cl methyl chloride d3 1A1C3v
599 CH3Cl Methyl chloride 1A1C3v
600 CH3Cl+ Methyl chloride cation   
601 SiH3F monofluorosilane 1A1C3v
602 SiH3Cl chlorosilane 1A1C1
603 CH3Br methyl bromide 1A1C3v
604 GeH3F monofluorogermane   
605 GeH3Cl monochlorogermane   
606 SiH3Br bromosilane 1A1C3v
607 NH3Cl+ protonated monochloroammonia   
608 CH3ClH+ methyl chloride, protonated   
609 NH4Cl Ammonium chloride   
610 LiNe+ Lithium Neon cation   
611 Ne2+ Neon diatomic cation 2ΣuD∞h
612 Ar2 Argon diatomic 1SgD∞h
613 Ar2+ Argon diatomic cation 2ΣuD∞h
614 Li3 Lithium trimer 2B2C2v
615 Li3+ Lithium trimer cation 1A1'D3h
616 C3 carbon trimer 1ΣgD∞h
617 C3 carbon trimer 1A1C2v
618 SiC2 Silicon dicarbide   
619 C3H3 cyclopropenyl radical 2A'Cs
620 C3H4 cyclopropene 1A1C2v
621 CH2CCH2 allene 1A1D2d
622 CH3CCH propyne 1A'C3v
623 C3H5 Allyl radical 2A2C2v
624 C3H5 Allyl radical 2A"Cs
625 C3H5+ Allyl cation 1A1C2v
626 CH3CHCH 1-propenyl radical 2A'Cs
627 C3H6 Cyclopropane 1A1'D3h
628 CH2CHCH3 Propene 1A'Cs
629 C3H7 n-Propyl radical 2A"C1
630 C3H7+ cyclopropane, protonated   
631 CH3CHCH3 Isopropyl radical 2AC2
632 CH3CHCH3+ Isopropyl cation 1AC2
633 C3H8 Propane 1A1C2v
634 Si3H8 trisilane   
635 LiCN lithium cyanide 1ΣC*V LiCN
636 LiCN lithium cyanide 1A'Cs
637 LiCN lithium cyanide 1ΣC*V LiNC
638 NaCN Sodium Cyanide 1ΣC∞v
639 NaCN Sodium Cyanide 1ACs
640 NaCN Sodium Cyanide 1ΣC∞v
641 KCN Potassium cyanide 1ΣC∞v
642 KCN Potassium cyanide 1ΣC∞v
643 KCN Potassium cyanide 1A'Cs
644 ZnCN Zinc monocyanide 2ΣC∞v
645 ZnNC Zinc isocyanide 2ΣC∞v
646 AlCN Aluminum monocyanide   
647 AlNC Aluminum isocyanide   
648 CN2 3H-Diazirin-3-ylidene 1A1C2v
649 CNN Diazocarbene   
650 NCN Cyanoimidogen 3ΣgD∞h
651 NCN Cyanoimidogen 1ΣgD∞h
652 N3 azide radical 2ΠgD∞h
653 N3+ azide cation 3ΣgD∞h
654 N3+ azide cation 3ΣC∞v
655 HCCN cyanomethylene 3A"Cs
656 HCCN cyanomethylene 3ΣC∞v
657 HCCN cyanomethylene   
658 HN3 hydrogen azide 1A'Cs
659 HN3+ Hydrazoic acid cation   
660 HNCNH diiminomethane 1AC2
661 CH2N2 diazirine 1A1C2v
662 CH2NN diazomethane 1A1C2v
663 NH2CN cyanamide 1A1C2v
664 HNNNH+ 1,2-Triazadienium   
665 NH2NN+ hydrazoic acid, protonated   
666 CH3CN Acetonitrile 1A1C3v
667 CH3CN- acetonitrile anion 2EC3v
668 CH3CN- acetonitrile anion 2A'Cs
669 CH3CN+ Acetonitrile cation 2EC3v
670 CH3CN+ Acetonitrile cation 2A"Cs
671 CHNCH2 2H-Azirine   
672 CHNHCH 1H-Azirine   
673 H2CCNH Ethenimine   
674 H2CNCH methyleneaminomethylene   
675 HCCNH2 Ethynamine   
676 HCNCH2+ 2H-Azirine cation   
677 HNCNH2+ diiminomethane, protonated 1A'Cs
678 NCNH3+ Cyanamide, protonated 1A1C3v
679 NH2CNH+ cyanamide, cn protonated   
680 NH3CN+ cyanamide, amine protonated   
681 CH2CHNH vinylazine 2A"CS cis
682 CH2CHNH vinylazine 2A"CS trans
683 CH3CHN methylmethaniminyl radical 2A'Cs
684 NHCHNH2 aminomethanimine 1AC1
685 C2H5N Aziridine 1A'C1
686 CH3CHNH ethanimine 1A'CS NH down
687 C2H5NH+ Protonated Aziridine 1A1C2v
688 C2H6N+ aziridine, protonated 1A1C2v
689 NH2CH2NH2 diaminomethane 1A1C2v
690 CH3CH2NH2 Ethylamine 1A'Cs
691 CH3CH2NH2 Ethylamine   
692 CH3NHCH3 Dimethylamine 1A'Cs
693 CH3PHCH3 dimethylphosphine 1A'Cs
694 (CH3)2NH2+ dimethylammonium cation 1A1C2v
695 CH3CH2NH3+ ethylamine, protonated 1A'Cs
696 Li2O dilithium oxide 1ΣgD∞h
697 Li2O+ dilithium oxide cation 2ΠD∞h
698 Li2S dilithium sulfide 1ΣGD∞h
699 Li2S dilithium sulfide 1A1C2v
700 Na2O disodium monoxide 1ΣgLinear
701 Na2O disodium monoxide 1A1C2v
702 Na2S Sodium sulfide   
703 Na2S Sodium sulfide   
704 LiO2 Lithium dioxide   
705 NaO2 Sodium superoxide   
706 CCO Dicarbon monoxide 3ΣC∞v
707 CCO Dicarbon monoxide 1ΠC∞v
708 NCO isocyanato radical 2ΠC∞v
709 N2O Nitrous oxide 1ΣC∞v
710 N2O- Nitrous oxide anion 2A'Cs
711 NNS Nitrogen sulfide 1ΣC∞v
712 PPO Phosphorus oxide phosphide 1ΣC∞v
713 CO2 Carbon dioxide 1ΣgD∞h
714 CO2- Carbon dioxide anion 2A1C2v
715 CO2+ Carbon dioxide cation 2ΠgD∞h
716 CO2+ Carbon dioxide cation 2ΠC∞v
717 OCS Carbonyl sulfide 1ΣC∞v
718 CS2 Carbon disulfide 1ΣgD∞h
719 CS2- Carbon disulfide anion 2A1C2v
720 TiO2 Titanium dioxide 1A1C2v
721 SiS2 Silicon disulfide 1ΣGD∞h
722 GeO2 Germanium dioxide 1ΣgD∞h
723 OCSe Carbonyl selenide 1ΣC∞v
724 SCSe Carbon sulfide selenide   
725 GeS2 Germanium disulfide 1ΣGD∞h
726 CSe2 Carbon diselenide 1A1D∞h
727 NO2 Nitrogen dioxide 2A1C2v
728 NO2+ Nitrogen dioxide cation 1ΣGD∞h
729 NSO sulfinyl amidogen   
730 SNO Nitrogen oxide sulfide   
731 AsO2 Aresenic dioxide 2A1C2v
732 O3 Ozone 1A1Cs
733 SO2 Sulfur dioxide 1A1C2v
734 SSO Disulfur monoxide 1A'Cs
735 S3 Sulfur trimer 1A1C2v
736 S3 Sulfur trimer   
737 S3- Sulfur trimer anion 2B1C2v
738 S3+ Sulfur trimer cation 2B2C2v
739 SeO2 Selenium dioxide 1A1C2v
740 SeO2+ Selenium dioxide cation 2A1C2v
741 HCCO ketenyl radical 2ΠC∞v
742 HCCO ketenyl radical 2A"Cs
743 HCNO fulminic acid 1ΣC∞v
744 HCNO fulminic acid 1A'Cs
745 HNCO Isocyanic acid 1A'Cs
746 HNCS Isothiocyanic acid   
747 HSCN thiocyanic acid 1A'Cs
748 HNNO+ Nitrous oxide, N-protonated 1A'Cs
749 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
750 HCOO formate neutral radical 2A'Cs
751 HOCO Hydrocarboxyl radical 1A'cis
752 HOCO Hydrocarboxyl radical 1A'trans
753 O3H+ protonated ozone 1A'Cs
754 O3H+ protonated ozone   
755 SO2H+ protonated sulfur dioxide 1A'Cs
756 C2H2O Oxirene 1A1C2v
757 CH2CO Ketene 1A1C2v
758 CH2CS Thioketene   
759 Be(OH)2 Beryllium hydroxide   
760 Be(OH)2 Beryllium hydroxide   
761 Mg(OH)2 Magnesium dihydroxide 1AC2
762 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
763 NH2NO Nitrosamide 1AC1
764 CH2O2 Dioxirane 1A1C2v
765 H2COO Dioxymethyl radical 2A'Cs
766 H2COO+ dioxymethyl cation 2A'Cs
767 HCOOH Formic acid 1A'Cs
768 HCOOH Formic acid   
769 H2O3 Hydrogen trioxide 1AC2
770 HSSSH trisulfane 1AC2
771 HSSSH trisulfane 1A'Cs
772 NaOCH3 Sodium methoxide 1A1C3v
773 CH2BOH hydroxy(methylene)borane 1A'Cs
774 BH3CO Borane carbonyl 1A1C3v
775 CH3BO Borane, methyloxo- 1A1C3v
776 CH2COH+ ketene, protonated   
777 CH2NOH formaldoxime 1A'Cs
778 CH3NO nitrosomethane 1A'Cs
779 CHONH2 formamide 1A'Planar
780 CHONH2 formamide 1ANon-Planar
781 CNOH3 1,2-oxaziridine 1AC1
782 HOCHNH hydroxymethylimine 1A'CS H all up
783 HOCHNH hydroxymethylimine 1A'CS OH down
784 HOCHNH hydroxymethylimine 1A'CS CH up
785 CHSNH2 thioformamide   
786 NHCHSH Methanimidothioic acid   
787 C2H4O Ethylene oxide 1A1C2v
788 C2H4O+ ethylene oxide cation   
789 CH3CHO Acetaldehyde 1A'Cs
790 CH3CHO+ acetaldehyde cation   
791 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
792 C2H4S Thiirane 1A1C2v
793 CH2CHSH Ethenethiol   
794 CH3CHS Thioacetaldehyde 1A'C1
795 H2CONH2+ protonated formamide 1A'Cs
796 NH2CHOH+ Formamide, O-protonated   
797 CH2(OH)2 methanediol 1AC2
798 CH3SSH Hydrogen methyl disulfide   
799 HSCH2SH Methanedithiol   
800 H2OH2CO water formaldehyde dimer 1AC1
801 C2H4OH+ ethylene oxide, protonated 1A'Cs
802 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
803 CH2CH2OH 2-hydroxy ethyl radical 2AC1
804 CH3CHOH 1-hydroxy-ethyl radical 2AC1
805 CH3CHOH+ acetaldehyde, protonated 1A'Cs
806 NH2CH2OH aminomethanol   
807 CH3CH2OH Ethanol 1A'Cs
808 CH3OCH3 Dimethyl ether 1A1C2v
809 CH3CH2SH ethanethiol 1A'Cs
810 CH3CH2SH ethanethiol 1AC1
811 CH3SCH3 Dimethyl sulfide 1A1C2v
812 CH3SCH3+ dimethyl sulfide cation   
813 CH3SeCH3 dimethylselenide 1A1C2v
814 H2OCH3OH water methanol dimer 1AC1
815 CuF2 Copper difluoride 2ΠgD∞h
816 CuF2 Copper difluoride   
817 CNF iso cyanogen fluoride 1ΣC∞v
818 BrCN Cyanogen bromide 1ΣC∞v
819 FBO Boron monofluoride monoxide   
820 BeF2 Beryllium fluoride 1ΣgD∞h
821 MgF2 Magnesium fluoride 1ΣgD∞h
822 BeCl2 Beryllium chloride 1ΣgD∞h
823 CaCl2 Calcium Chloride 1ΣgD∞h
824 BeBr2 Beryllium bromide   
825 CaBr2 Calcium dibromide   
826 FCO Carbonyl fluoride 2A'Cs
827 FCO+ Carbonyl fluoride cation 1ΣC∞v
828 ClCO carbonyl monochloride 2A'Cs
829 BF2 Boron difluoride radical 2A1C2v
830 FNO Nitrosyl fluoride 1A'Cs
831 ClNO Nitrosyl chloride 1A'Cs
832 FNS Thionitrosyl fluoride 1A'Cs
833 FSN Thiazyl fluoride 1A'Cs
834 OPCl Phosphorus oxychloride   
835 CF2 Difluoromethylene 1A1D∞h
836 CFCl chlorofluoromethylene 1A'Cs
837 SiF2 Silicon difluoride 1A1C2v
838 SiF2 Silicon difluoride 3B1C2v
839 SiF2+ Silicon difluoride cation 2A1C2v
840 GeF2 Germanium difluoride 1A1C2v
841 GeCl2 Germanium dichloride 1A1C2v
842 CBr2 dibromomethylene 1A1C2v
843 CBr2 dibromomethylene 3B1C2v
844 FOO+ Fluorine dioxide cation   
845 OClO Chlorine dioxide 2B1D∞h
846 OClO- Chlorine dioxide anion 1A'Cs
847 ClSO Sulfur chloride oxide 2A"Cs
848 BrOO Bromine dioxide   
849 OBrO Bromine dioxide radical 2B1C2v
850 PF2 Phosphorus difluoride   
851 PF2+ Phosphorus difluoride cation   
852 FClO chlorosyl fluoride 1A'Cs
853 ClOF Chlorine hypofluorite 1A'Cs
854 SF2 sulfur difluoride 1A1C2v
855 SF2- sulfur difluoride anion 2A'Cs
856 SF2- sulfur difluoride anion 2ΠD∞h
857 SCl2 Sulfur dichloride 1A1C2v
858 SeF2 Selenium difluoride   
859 SeCl2 Selenium Dichloride   
860 SBr2 Sulfur dibromide   
861 SeBr2 Selenium dibromide   
862 F3- trifluoride anion 1ΣgD∞h
863 Cl3- trichloride anion 1ΣgD∞h
864 Br3- tribromide anion   
865 SFCl Sulfur chloride fluoride   
866 HCCF Fluoroacetylene 1ΣC∞v
867 HCCCl Chloroacetylene 1ΣC∞v
868 HCCBr bromoacetylene 1ΣC∞v
869 HFCO+ formyl fluoride cation 2A'Cs
870 CHCl2 dichloromethyl radical 2B1C2v
871 CHCl2 dichloromethyl radical 2A'Cs
872 CHF2 difluoromethyl radical 2ACs
873 CHF2+ difluoromethyl cation   
874 CHFCl Chlorofluoromethyl radical   
875 CHFCl+ Chlorofluoromethyl cation   
876 CHCl2+ dichloromethyl cation   
877 CHBr2 dibromomethyl radical   
878 NHF2 difluoramine   
879 NHCl2 dichloroamine   
880 CH2F2 Methane, difluoro- 1A1C2v
881 SiH2F2 difluorosilane   
882 CH2Cl2 Methylene chloride 1A1C2v
883 CH2BrF Methane, bromofluoro- 1A'Cs
884 CH2BrCl Methane, bromochloro- 1A'Cs
885 CH2Br2 dibromomethane 1A1C2v
886 SiH2Cl2 dichlorosilane 1A1C2v
887 CH3MgBr Methyl Magnesium Bromide   
888 CH2CHF Ethene, fluoro- 1A'Cs
889 C2H3Cl Ethene, chloro- 1A'Cs
890 CH2FOH fluoromethanol   
891 CH2CH2Cl 2-chloroethyl radical 2A'Cs
892 CHClCH3 1-chloroethyl radical 2AC1
893 C2H5F fluoroethane 1A'Cs
894 CH3CH2Cl Ethyl chloride 1A'Cs
895 C2H5Br Ethyl bromide 1A'Cs
896 KrF2 Krypton difluoride 1ΣGD∞h
897 B4H10 Tetraborane(10) 1A1C2v
898 C4 Carbon tetramer 3ΣgD∞h
899 C4 Carbon tetramer   
900 C4H2 Diacetylene 1ΣgD∞h
901 C4H2+ diacetlyene cation 2ΠgD∞h
902 C4H4 cyclobutadiene 1AgD2h
903 C4H4 Tetrahedrane   
904 C4H6 1-Methylcyclopropene 1AC1
905 CH2CHCHCH2 1,3-Butadiene 1AgC2h
906 CH2CHCHCH2 1,3-Butadiene 1AC2
907 CHCCH2CH3 1-Butyne 1A'Cs
908 CH3CHCHCH2 methylallyl radical 2A"Cs
909 C4H8 methylcyclopropane 1A'Cs
910 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
911 CH2CHCH2CH3 1-Butene 1AC1
912 CH3CH(CH3)CH3 Isobutane 1A1C3v
913 CH3CH2CH2CH3 Butane 1AgAnti
914 CH3CH2CH2CH3 Butane 1AGauche
915 Li3N trilithium nitride 1A'D3h
916 Li3N trilithium nitride 1A1C3v
917 C2N2 Cyanogen 1ΣgD∞h
918 As4 Arsenic tetramer 1A1Td
919 HCCCN+ Cyanoacetylene cation 2ΠC∞v
920 H2CNCN cyanamide, methylene   
921 HNCCNH Ethenediimine   
922 C3H3N acrylonitrile 1A'Cs
923 C3H3N+ acrylonitrile cation 2A"Cs
924 CH3N3 methyl azide 1A'Cs
925 NH2CCNH2 Diaminoacetylene 1AC2
926 NH2CCNH2 Diaminoacetylene 1A1D2d
927 NH2CH2CN Aminoacetonitrile 1A'Cs
928 CH3NHN2+ methyl azide, protonated 1AC1
929 C2H5CN ethyl cyanide 1A'Cs
930 CH5N3 Guanidine 1AC1
931 C4H6 Bicyclo[1.1.0]butane 1A1C2v
932 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
933 H2NCHCHNH2 diaminoethylene   
934 CH6N3+ guanidinium 1A1'D3h
935 CH6N3+ guanidinium 1A1D3
936 CH7N3 triaminomethane   
937 C4H8 cyclobutane 1A1D2d
938 C2H8N2 Ethylenediamine 1AgC2h
939 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
940 N(CH3)3 Trimethylamine 1A1C3v
941 NH2CH2CH2CH3 1-Propanamine 1A'Cs
942 P(CH3)3 trimethylphosphine 1A1C3v
943 N(SiH3)3 trisilylamine   
944 (CH3)3NH+ protonated trimethyl amine   
945 C3H7NH3+ n-propylamine, protonated 1A'Cs
946 Na2O2 disodium dioxide   
947 K2O2 dipotassium dioxide   
948 C3O Tricarbon monoxide 1ΣC∞v
949 ONNO NO dimer 1Agtrans C2H
950 ONNO NO dimer 1A1cis C2V
951 S2N2 Disulfur dinitride 1AGD2h
952 CS3-- Carbonotrithioate   
953 NO3- nitrate anion 1A1'D3h
954 NO3+ nitrogen trioxide cation 1A1C2v
955 SO3 Sulfur trioxide 1A1'D3h
956 SO3-- Sulfate dianion   
957 SeO3 selenium trioxide 1A1'D3h
958 S4 Sulfur tetramer   
959 S4 Sulfur tetramer   
960 S4 Sulfur tetramer   
961 HCO3- bicarbonate anion   
962 HNO3 Nitric acid 1A'Cs
963 NH2NO2 nitramide 1A'Cs
964 C3H2O Propadienal   
965 C3H2O Propadienal   
966 C2H2O2 Ethanedial 1AgC2h
967 H2NO3+ Nitric Acid, Protonated 1A1C2v
968 H2SO3 Sulfurous acid 1A'Cs
969 C2H3NO Nitrosoethylene   
970 CH3NCO methylisocyante   
971 HOCH2CN cyanomethanol   
972 CH3COO- acetate anion 1A'eclipsed
973 CH3NO2 Methane, nitro- 1A'Cs
974 NH2COOH Carbamic acid 1A'Cs
975 NH2COOH Carbamic acid 1AC1
976 H3AlO3 Aluminum hydroxide   
977 H3CO3+ carbonic acid, protonated 1A'C3h
978 C3H4O 2-Propyn-1-ol 1A'Cs
979 CH2CHCHO Acrolein 1A'Cs
980 CH2CHCHO Acrolein   
981 NH2CONH2 Urea 1AC2
982 NH2CONH2 Urea 1A'Cs
983 NH2CONH2 Urea 1A1C2v
984 NH2CSNH2 Thiourea 1AC2
985 CH3COOH Acetic acid 1A'Cs
986 CH3OCHO methyl formate 1A'Cs
987 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
988 NH2COOH2+ Carbamic acid, O-protonated 1AC1
989 NH3COOH+ protonated Carbamic acid 1A'Cs
990 H2OHCOOH Water formic acid dimer 1 1AC1
991 H2OHCOOH Water formic acid dimer 2 1AC1
992 HCOOHH2O Formic acid water dimer 1AC1
993 CH3COCH2 Acetonyl radical 2A"Cs
994 CH2C(OH)NH2 1-amino vinyl alchohol   
995 CH3C(OH)=NH Ethaninidic acid   
996 CH3CHNOH Acetaldoxime 1A'CS trans
997 CH3CHNOH Acetaldoxime 1A'CS cis
998 CH3CONH2 Acetamide 1A'C1
999 HCONHCH3 N-methylformamide 1A'CS cis
1000 HCONHCH3 N-methylformamide 1A'CS trans
1001 CH3CSNH2 Ethanethioamide   
1002 CH5N2O+ urea, N-protonated 1A'Cs
1003 H2NCOHNH2+ urea, protonated 1A'Cs
1004 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1005 C3H5OH Cyclopropanol 1AC1
1006 C3H6O 2-Propen-1-ol 1AC1
1007 C3H6O Acetone enol 1A'Cs
1008 C3H6O Oxetane 1A1C2v
1009 C3H6O Oxetane 1A'Cs
1010 C3H6O Propylene oxide 1AC1
1011 CH3CH2CHO Propanal 1A'Cs
1012 CH3COCH3 Acetone 1A1C2v
1013 CH3COCH3- acetone anion 2A'Cs
1014 C3H6S Thietane 1A'Cs
1015 CH3CSCH3 Thioacetone 1A1C2v
1016 C2H6O2 1,2-Ethanediol 1AgC2h
1017 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1018 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1019 C3H7OH 1-Propanol 1A'Cs
1020 C3H7OH 1-Propanol   
1021 CH3CHOHCH3 Isopropyl alcohol 1AC1
1022 CH3OC2H5 Ethane, methoxy- 1A'Cs
1023 C3H7SH 1-Propanethiol 1A'Cs
1024 CH3CHSHCH3 2-Propanethiol 1A'Cs
1025 H2OCH3OCH3 water dimethylether dimer 1AC1
1026 Li2F2 Lithium fluoride dimer   
1027 FNO2 Nitryl fluoride 1A1C2v
1028 FONO Nitrosyl hypofluorite 1A'CS cis
1029 ClONO chlorine nitrite 1A'CS cis
1030 CF2O Carbonic difluoride 1A1C2v
1031 CF2O+ Carbonic difluoride cation   
1032 COFCl Carbonic chloride fluoride 1A'Cs
1033 CCl2O Phosgene 1A1C2v
1034 Cl2CS Thiophosgene 1A1C2v
1035 BF3 Borane, trifluoro- 1A'D3h
1036 BF3+ boron trifluoride cation 2B2C2v
1037 BF3+ boron trifluoride cation   
1038 AlF3 Aluminum trifluoride 1A1'D3h
1039 BClF2 Chlorodifluoroborane   
1040 ScF3 Scandium trifluoride 1A1'D3h
1041 BCl3 Borane, trichloro- 1A1'D3h
1042 BCl3+ Boron Trichloride cation   
1043 GaF3 Gallium trifluoride 1A1'D3h
1044 GaCl3 Gallium trichloride 1A1'D3h
1045 BBr3 Boron tribromide 1A1'D3h
1046 CF3- Trifluoromethyl anion 1A1C3v
1047 CF3+ Trifluoromethyl cation 1A1'D3h
1048 CF2Cl difluorochloromethyl radical   
1049 SiF3 Silicon trifluoride radical 2A1C3v
1050 SiF3+ Silicon trifluoride cation 1A1'D3h
1051 CFCl2 dichlorofluoromethyl radical   
1052 CBr3 tribromomethyl radical   
1053 FOOF Perfluoroperoxide 1AC2
1054 ClO2F Chloryl fluoride 1A'Cs
1055 F2SO Thionyl Fluoride 1A'Cs
1056 ClOOCl Dichlorine dioxide 1AC2
1057 SSCl2 Thiothionyl chloride   
1058 NF3 Nitrogen trifluoride 1A1C3v
1059 NCl3 nitrogen trichloride 1A1C3v
1060 AsCl3 Arsenous trichloride 1A1C3v
1061 NBr3 Nitrogen Tribromide 1A1C3v
1062 PBr3 Phosphorus tribromide 1A1C3v
1063 SF3 Sulfur trifluoride 2A'Cs
1064 ClF3 Chlorine trifluoride 1A1'D3h
1065 ClF3 Chlorine trifluoride 1A1C2v
1066 HClO3 Chloric Acid 1A'Cs
1067 HClO3 Chloric Acid 1AC1
1068 CHF3 Methane, trifluoro- 1A1C3v
1069 CHF2Cl difluorochloromethane 1A'Cs
1070 SiHF3 trifluorosilane   
1071 CHFCl2 fluorodichloromethane 1A'Cs
1072 CDCl3 trichloromethane-d 1A1C3v
1073 CHCl3 Chloroform 1A1C3v
1074 CHBrF2 Methane, bromodifluoro- 1A'Cs
1075 CHFClBr fluorochlorobromomethane 1AC1
1076 CHBrCl2 Methane, bromodichloro- 1A'Cs
1077 CHBr2F dibromofluoromethane   
1078 CHClBr2 Methane, dibromochloro- 1A'Cs
1079 CHBr3 bromoform 1A1C3v
1080 NF3H+ protonated nitrogen trifluoride 1A1C3v
1081 AsF3H+ Arsenic trifluoride, protonated   
1082 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1083 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1084 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1085 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1086 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1087 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1088 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1089 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1090 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1091 CH3COCl Acetyl Chloride 1A'Cs
1092 C2H4F2 1,2-difluoroethane 1AgC2H anti
1093 C2H4F2 1,2-difluoroethane 1AC2 gauche
1094 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1095 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1096 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1097 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1098 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1099 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1100 CH2BrCH2Cl 1-bromo-2-chloroethane   
1101 CH2BrCH2Cl 1-bromo-2-chloroethane   
1102 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1103 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1104 CH2CHCH2F Allyl Fluoride   
1105 CH2CHCH2F Allyl Fluoride   
1106 CH3CHCHF trans-1-Fluoro-1-propene   
1107 C3H5Cl 1-Propene, 3-chloro- 1AC1
1108 CH2FCH2OH 2-fluoroethanol   
1109 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1110 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1111 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1112 CH2FCH2CH3 1-Fluoropropane   
1113 CH3CHFCH3 2-Fluoropropane 1A'Cs
1114 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1115 B5H9 pentaborane9   
1116 C5H4 pentatetraene   
1117 C5H5 cyclopentadienyl radical 2B1C2v
1118 C5H6 1-Buten-3-yne, 2-methyl- 1A'Cs
1119 C5H6 Propellane 1A1D3h
1120 C5H8 1,3-Butadiene, 2-methyl- 1A'Cs
1121 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1122 C5H8 1-pentyne 1A'Cs
1123 C5H8 Bicyclo[1.1.1]pentane   
1124 C5H8 Cyclopentene 1A'Cs
1125 C5H8 Ethenylcyclopropane 1A'Cs
1126 CH2CHCH2CH2CH3 1-pentene 1AC1
1127 CH2CHCH2CH2CH3 1-pentene 1AC1
1128 C5H12 Butane, 2-methyl- 1AC1
1129 C5H12 Pentane 1A1C2v
1130 Si(CH3)4 tetramethylsilane 1A1Td
1131 C3H2N2 Malononitrile 1A1Cs
1132 CH2N4 1H-Tetrazole 1A'Cs
1133 C3H3N2 imidazolyl radical 2B1C2v
1134 C3H3N2- imidizolyl anion 1A1C2v
1135 C4H4N pyrrolide radical 2A2C2v
1136 C4H4N- pyrrolide anion 1A1C2v
1137 C3H4N2 1H-Imidazole 1A'Cs
1138 C3H4N2 1H-Pyrazole 1A'Cs
1139 C3H4N2 2H-Imidazole 1A1C2v
1140 C3H4N2 4H-Imidazole 1A'Cs
1141 C4H5N Pyrrole 1A1C2v
1142 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1143 C4H6N+ pyrrole, beta-protonated 1A'Cs
1144 C4H6N+ pyrrole, protonated 1A1C2v
1145 C3H6N2 3-Aminopropionitrile 1A'Cs
1146 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1147 CH3CH2CH2CN Butanenitrile 1A'Cs
1148 C5H8 Bicyclo[2.1.0]pentane 1A'Cs
1149 C5H8 Spiropentane 1A1D2d
1150 C4H9N Pyrrolidine 1A'Cs
1151 C3H10N2 1,2-Diaminopropane 1AC1
1152 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1AC1
1153 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1154 NH(C2H5)2 diethylamine 1A'Cs
1155 NC4H12+ tetramethyl ammonium cation 1A1Td
1156 C3O2 Carbon suboxide 1ΣGD∞h
1157 B2O3 diboron trioxide   
1158 B2O3 diboron trioxide   
1159 MgCO3 Magnesium Carbonate 1A1C2v
1160 BeCO3 Beryllium Carbonate 1A1C2v
1161 ONONO Nitrosyl nitrite 1A1C2v
1162 HOONO2 peroxy nitric acid 1AC1
1163 HSO4- bisulfate anion 1A'Cs
1164 C3H2O2 Propiolic acid 1A'Cs
1165 CHOCOOH oxo acetic acid 1A'Cs
1166 CHOOCHO diformyl ether   
1167 H2SeO4 Selenic acid 1AC2
1168 C3H3NO Isoxazole 1A'Cs
1169 C3H3NO Oxazole 1A'Cs
1170 C3H3NS Thiazole   
1171 H3PO4 Phosphoric Acid 1AC3
1172 C4H4O Furan 1A1C2
1173 CH3COCCH 3-butyn-2-one 1A'Cs
1174 C4H4S Thiophene 1A1C2v
1175 C4H4Se selenophene   
1176 C3H4O2 β–Propiolactone 1A'Cs
1177 C3H4O2 2-Propenoic acid 1A'Cs
1178 C3H4O2 Methyl glyoxal 1A'Cs
1179 HOCHCCHOH allenediol 1AC2
1180 C2H4O3 1,2,3-trioxolane 1A'Cs
1181 HOCH2COOH Hydroxyacetic acid 1ACs
1182 CH2CHCONH2 Acrylamide 1ACs
1183 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1184 CH3OCH2CN Methoxyacetonitrile 1AC1
1185 CH5N3S Hydrazinecarbothioamide 1AC1
1186 H2NCH2COOH Glycine 1A'Cs
1187 CH3SO2NH2 methanesulfonamide 1A'Cs
1188 CH2CHOCHCH2 Vinyl ether 1A1C2v
1189 CH2CHOCHCH2 Vinyl ether 1AC1
1190 CH2CHSCHCH2 Divinyl sulfide   
1191 CH3CH2COOH Propanoic Acid 1A'Cs
1192 CH3COOCH3 methyl acetate 1A'Cs
1193 HCOOC2H5 Ethyl formate 1A'Cs
1194 C2H6O2S Dimethyl sulfone 1A1C2v
1195 C3H7NO dimethylformamide 1A'Cs
1196 C3H7NO Propanamide 1A'C1
1197 C2H3OC2H5 Ethene, ethoxy- 1AC1
1198 CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1AC1
1199 CH3COCH2CH3 2-Butanone 1AC1
1200 CHOCH(CH3)CH3 Propanal, 2-methyl- 1A'Cs
1201 CHOCH2CH2CH3 Butanal 1A'Cs
1202 C4H8S Thiophene, tetrahydro- 1AC1
1203 C3H8O2 Propylene glycol 1AC1
1204 C3H8S2 1,3-Propanedithiol 1A1C1
1205 C4H10O 1-Butanol 1A'Cs
1206 C4H10O 1-Propanol, 2-methyl- 1AC1
1207 C4H10O Ethanol, 1,1-dimethyl- 1AC1
1208 C4H10O Ethoxy ethane 1A1C2v
1209 C4H10O Methyl propyl ether 1AC1
1210 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1211 C2H5SC2H5 Diethyl sulfide 1A1C2v
1212 C4H9SH 1-Butanethiol   
1213 ClONO2 Chlorine nitrate 1A'Cs
1214 BrONO2 Bromine nitrate 1A'Cs
1215 SO2F2 Sulfuryl fluoride 1A1C2v
1216 CF4 Carbon tetrafluoride 1A1Td
1217 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1218 CF2Cl2 difluorodichloromethane 1A1C2v
1219 TiF4 Titanium tetrafluoride 1A1Td
1220 CFCl3 Trichloromonofluoromethane 1A1C3v
1221 CF3Br Bromotrifluoromethane 1A1C3v
1222 GeF4 Germanium tetrafluoride 1A1Td
1223 CCl4 Carbon tetrachloride 1A1Td
1224 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1225 CBrCl2F bromodichlorofluoromethane   
1226 CBrCl3 Methane, bromotrichloro- 1A1C3v
1227 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1228 CBr2ClF dibromochlorofluoromethane   
1229 CBr2Cl2 dibromodichloromethane 1A1C2v
1230 CFBr3 fluorotribromomethane 1A1C3v
1231 CBr3Cl tribromochloromethane 1A1C3v
1232 CBr4 Carbon tetrabromide 1A1Td
1233 SiBr4 Silicon tetrabromide 1A1Td
1234 GeBr4 Germanium tetrabromide   
1235 ClOF3 Chlorine trifluoride oxide 1A'Cs
1236 SF4 Sulfur tetrafluoride 1A1C2v
1237 SeF4 Selenium tetrafluoride   
1238 SCl4 Sulfur tetrachloride   
1239 C2HF3 Trifluoroethylene 1A'Cs
1240 C2HF3+ Trifluoroethylene cation 2A"Cs
1241 CHClCCl2 Trichloroethylene 1A'Cs
1242 HClO4 perchloric acid 1ACs
1243 CF3OH trifluoromethanol 1A'Cs
1244 CH2ClCCCl 1,3-dichloropropyne   
1245 CHCl2CCH 3,3-dichloropropyne   
1246 CHCl2CHO dichloroacetaldehyde   
1247 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1248 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1249 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1250 CH2ClCHCl2 1,1,2-trichloroethane 1AC1
1251 CH3CCl3 Ethane, 1,1,1-trichloro- 1A1C3v
1252 SiCl3CH3 methyltrichlorosilane 1A1C3v
1253 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1254 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1255 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1256 C3H5ClO Oxirane, (chloromethyl)- 1AC1
1257 CH2FCH2CH2F 1,3-difluoropropane   
1258 CH2ClCHClCH3 Propane, 1,2-dichloro- 1AC1
1259 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1260 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1261 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1262 CH2ClCH2CH2CH3 Butane, 1-chloro- 1A'Cs
1263 CH3CHClCH2CH3 Butane, 2-chloro- 1AC1
1264 C2H2N2O Furazan   
1265 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1266 NH3BF3 Amminetrifluoroboron 1A1C3v
1267 C6H2 hexatriyne 1ΣgD∞h
1268 C6H5- phenyl anion 1A1C2v
1269 C6H6 Prismane   
1270 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1271 C6H6 Benzene 1A1gD6h
1272 C6H6 Benzvalene 1A1C2v
1273 C6H6 Dewar Benzene   
1274 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1275 C6H6 Trimethylenecycopropane 1A'D3h
1276 C6H7+ benzene, protonated 1A1C2v
1277 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1278 C6H10 1,5-Hexadiene 1AgC2
1279 C6H10 3-Hexyne 1A1C2v
1280 C6H10 cyclohexene 1AC2
1281 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1282 C6H12 (E)-hex-3-ene 1AGCi
1283 C6H12 (Z)-hex-2-ene 1AC1
1284 C6H12 (Z)-hex-3-ene 1AC2
1285 C6H12 2,3-dimethylbut-1-ene 1A'C2
1286 C6H12 Cyclohexane 1A1gChair
1287 C6H12 Cyclohexane 1Atwist boat
1288 C6H12 Cyclopentane, methyl- 1AC1
1289 C6H12 hex-1-ene 1A'Cs
1290 C6H14 Butane, 2,2-dimethyl- 1A'C1
1291 C6H14 Butane, 2,3-dimethyl- 1AgC2h
1292 C6H14 Hexane 1AgC2h
1293 C6H14 Pentane, 2-methyl- 1AC1
1294 C6H14 Pentane, 3-methyl- 1A'Cs
1295 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1296 C4H2N2 Fumaronitrile 1AgC2h
1297 C2H2N4 sym-tetrazine 1AgD2h
1298 C4H4N2 1,3-Diazine 1A1C2v
1299 C4H4N2 Pyrazine 1AgD2h
1300 C4H4N2 Pyridazine 1A1C2v
1301 C4H4N2 Succinonitrile 1AgC2h
1302 C5H5N Pyridine 1A1C2v
1303 C5H6N+ Pyridinium 1A1C2v
1304 C5H7N 1H-Pyrrole, 1-methyl- 1AC1
1305 C5H9N Pentanenitrile 1A'Cs
1306 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1307 Na2CO3 Sodium Carbonate 1A1C2v
1308 MgSO4 Magnesium Sulfate 1A1C2v
1309 C3H2O3 vinylene carbonate   
1310 C2H2O4 Oxalic Acid 1AgC2h
1311 C2H4N2S2 Ethanedithioamide 1AGC2h
1312 C2H4CO3 Ethylene carbonate 1A1C2v
1313 C2H4CO3 Ethylene carbonate 1AC2
1314 C2H4O4 Formic acid dimer 1AGC2h
1315 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1316 C5H6O 2H-Pyran   
1317 C5H6O 2-methylfuran 1A'Cs
1318 C5H6O 3-Methylfuran 1A'Cs
1319 C5H6O Pentadienal   
1320 C4H6O2 γ–Butyrolactone 1AC1
1321 C4H6O2 2-Propenoic acid, methyl ester 1AC1
1322 C4H6O2 Crotonic Acid 1A'Cs
1323 C3H6O3 1,3,5-Trioxane 1A1C1
1324 C3H6S3 1,3,5-Trithiane 1A1C3v
1325 C4H7NO Ethoxyacetonitrile 1A'Cs
1326 C4H7NO Methacrylamide 1AC1
1327 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1328 C3H7ONO Propyl nitrite 1AC1
1329 CH3CH(NH2)COOH Alanine 1AC1
1330 CH3NHCH2COOH Sarcosine 1AC1
1331 NH2CH2CH2COOH β–alanine 1AC1
1332 NH2COOC2H5 Urethane 1AC1
1333 C5H8O 2H-Pyran, 3,4-dihydro- 1AC1
1334 C5H8O Cyclopentanone 1AC2
1335 C5H8O Methyl cyclopropyl ketone 1A'Cs
1336 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1337 C4H8O2 1,4-Dioxane 1AgC2h
1338 C4H8O2 Ethyl acetate 1A'Cs
1339 C3H8O3 1,2,3-Propanetriol 1AC1
1340 C5H10O 2H-Pyran, tetrahydro- 1A'C1
1341 C5H10O 2-methylbutyraldehyde 1AC1
1342 C5H10O 2-Pentanone 1AC1
1343 C5H10O 3-Pentanone 1A1C2v
1344 C5H10O Cyclopentanol 1AC1
1345 C5H10O Pentanal 1A'C1
1346 C4H10O2 1,3-Butanediol 1AC1
1347 C4H10O2 1,4-Butanediol 1AgC2h
1348 C4H10O2 Ethane, 1,2-dimethoxy- 1AgC2h
1349 C4H10OS Diethyl sulfoxide 1AC1
1350 C5H12O 1-Butanol, 2-methyl- 1AC1
1351 C5H12O 1-Butanol, 3-methyl- 1A'Cs
1352 C5H12O 1-Pentanol 1A'Cs
1353 C5H12S 1-Pentanethiol 1A'C1
1354 C4F2 difluorobutadiyne   
1355 ClCOClCO Oxalyl chloride 1AGC2h
1356 CF3CN Acetonitrile, trifluoro- 1A1C3v
1357 B2Cl4 Diboron tetrachloride 1A1D2
1358 C2F4 Tetrafluoroethylene 1AgD2h
1359 C2ClF3 Ethene, chlorotrifluoro-   
1360 CF2CCl2 difluorodichloroethylene 1A1C2v
1361 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1362 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1363 C2Cl4 Tetrachloroethylene 1AgD2h
1364 C2Br4 tetrabromoethene   
1365 CF3OF Trifluoromethylhypofluorite 1A'Cs
1366 SiF5- silicon pentafluoride anion   
1367 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1368 PF5 Phosphorus pentafluoride 1A1'D3h
1369 SF5 Sulfur pentafluoride 2A1C4v
1370 SF5+ pentafluoro sulfur cation 1A1'D3h
1371 CF3CHO trifluoroacetaldehyde 1A'Cs
1372 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1373 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1374 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1375 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1376 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1377 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1378 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1379 CF3COOH trifluoroacetic acid 1A'Cs
1380 C4H3ClO Furan, 2-chloro 1A'Cs
1381 C4H3ClO Furan,3-chloro 1A'Cs
1382 C3H5Cl3 Propane, 1,2,3-trichloro- 1A'Cs
1383 C4H8Cl2 1,4-Dichlorobutane 1AgC2h
1384 C4H8O2 Butanoic acid 1AC1
1385 C7H7 cycloheptatrienyl radical 2A2C2v
1386 C7H7+ cycloheptatrienyl cation 1A1'D7h
1387 C6H5CH3 toluene 1A'Cs
1388 C7H8 Norbornadiene 1A1C2v
1389 C7H12 Norbornane 1A1C2v
1390 C7H14 cycloheptane 1AC2
1391 C7H16 heptane 1A1C2v
1392 CH(CN)3 tricyanomethane   
1393 HN=C=C(CN)2 Dicyanoketenimine   
1394 C6H5NH2 aniline 1A'Cs
1395 C6H15N triethylamine 1AC3
1396 C4H2O3 Maleic Anhydride 1A1C2v
1397 C5H4O2 furfural 1A'OCCO cis
1398 C5H4O2 furfural 1A'OCCO trans
1399 C5H5NO 2-Pyridinol 1A'Cs
1400 C5H5NO 3-Pyridinol 1A'Cs
1401 C6H5OH phenol 1A'Cs
1402 C6H6O 2,5-Cyclohexadienone 1A1C2v
1403 HO2CCHNH2CH2OH Serine 1AC1
1404 C5H8O2 Acetylacetone 1AC2
1405 C7H10 Norbornene   
1406 C6H10O cyclohexanone 1A'Cs
1407 C6H12O Oxepane   
1408 C3H7OC3H7 di-n-propyl ether 1A1C2v
1409 C3H7OC3H7 di-n-propyl ether 1AC2
1410 CF3COO- trifluoro acetate anion 1A'Cs
1411 CF3COF trifluoroacetyl fluoride 1A'Cs
1412 PF6 Hexafluorophosphate neutral 2B2C2v
1413 PF6- Hexafluorophosphate ion 1A1GOh
1414 SF6 Sulfur Hexafluoride 1A1GOh
1415 SeF6 Selenium hexafluoride 1A1GOh
1416 SF5Cl sulfur chloropentafluoride 1A1C4v
1417 CF3CHF2 pentafluoroethane 1A'Cs
1418 C6H5Cl chlorobenzene 1A1C2v
1419 C6H5Br bromobenzene 1A1C2v
1420 C8H6 Calicene 1A1C2v
1421 C8H6 benzocyclobutadiene 1A1C2v
1422 C8H6 Pentalene 1AgC2h
1423 C6H5CHCH2 Styrene 1A'Cs
1424 C8H8 cubane 1A1GOh
1425 C6H5CH2CH3 Ethylbenzene 1A'Cs
1426 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1427 C8H14 Bicyclo[2.2.2]octane 1A1D3
1428 C8H16 cyclooctane 1A1D4d
1429 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1430 C8H18 Octane 1AGC2h
1431 C6H5CN phenyl cyanide 1A1C2v
1432 C6H12N2 Triethylenediamine 1A1'D3h
1433 S4N4 Tetrasulfur tetranitride   
1434 C6H4O2 parabenzoquinone 1AgD2h
1435 C6H5CHO benzaldehyde 1A'Cs
1436 C6H5OCH3 Anisole 1A'Cs
1437 C5H9NO2 Proline 1AC1
1438 C6H12O2 Hexanoic acid 1A1Cs
1439 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1440 C4F4 tetrafluorcyclobutadiene 1AGC2h
1441 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1442 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- 1AC1
1443 C2F6 hexafluoroethane 1A1gD3d
1444 C2Cl6 hexachloroethane 1A1gD3d
1445 C6H4F2 orthodifluorobenzene 1A1C2v
1446 C6H4F2 1,4-difluorobenzene 1AgD2h
1447 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1448 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1449 C6H4Cl2 1,4-dichlorobenzene   
1450 C6H5NO nitrosobenzene 1A'Cs
1451 C9H8 Indene 1A'Cs
1452 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1453 C9H12 n-propyl benzene 1A'Cs
1454 C9H20 Nonane 1A1C2v
1455 C(CN)4 tetracyanomethane 1A1Td
1456 C5H4N4 purine 1ACs
1457 C3H3N3O3 cyanuric acid 1A1'D3h
1458 C6H5NO2 Nitrobenzene 1A1C2v
1459 C6H5COOH benzoic acid 1A'Cs
1460 CH3COC6H5 acetophenone 1AC1
1461 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1462 C3F6 hexafluoropropene   
1463 C6H3F3 Benzene trifluoride 123 1A1C2v
1464 C8H18O 1-Octanol   
1465 C10H8 Azulene 1A1C2v
1466 C10H8 naphthalene 1AgD2h
1467 C10H10 bullvalene   
1468 C10H16 adamantane 1A1Td
1469 C6N4 Tetracyanoethylene 1AGD2h
1470 C10H22 Decane 1AGC2h
1471 C4F6 perfluorobutadiene 1AgC2h
1472 C4F6 perfluorobutadiene 1AC2
1473 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1474 C3F8 perfluoropropane 1A1C2v
1475 B12H12-- Dodecahydrododecaborate(2-)   
1476 C12H8 biphenylene 1AgD2h
1477 C12H10 biphenyl 1AD2
1478 C12H10 Heptalene 1AC2
1479 C6H12O6 Inositol 1A1GD3d
1480 C6F6 hexafluorobenzene 1A1GD6h
1481 S2F10 disulphur decafluoride   
1482 C13H10 Fluorene   
1483 C14H14 Bibenzyl 1AC2
1484 C12H10N2 azobenzene 1AGC2h
1485 C6H5COC6H5 benzophenone 1AC2
1486 C16H10 Pyrene 1AgD2h
1487 C19H16 Triphenylmethane 1AC3
1488 C24H12 Coronene 1A1GD6h
1489 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 SiH4+ Silane cation sih4+  
59 SnH4 Stannane snh4  
60 N- Nitrogen atom anion n-  
61 P- Phosphorus atom anion p-  
62 P+ Phosphorus atom cation p+  
63 Sb Antimony atom sb  
64 NH Imidogen nh  
65 NH- Imidogen anion nh-  
66 NH+ imidogen cation nh+  
67 PH- phosphorus monohydride anion ph-  
68 PH+ phosphorus monohydride cation ph+  
69 SbH Antimony monohydride sbh  
70 ND2 Amidogen-d2 nd2  
71 NH2- amino anion nh2-  
72 PH2 Phosphino radical ph2  
73 PH2- Phosphino anion ph2-  
74 PH2+ Phosphino cation ph2+  
75 AsH2 Arsenic dihydride ash2  
76 ND3 Ammonia-d3 nd3  
77 SbH3 Stibine sbh3  
78 O- Oxygen atom anion o-  
79 Cr Chromium atom cr  
80 Te Tellurium atom te  
81 Te+ Tellurium atom cation te+  
82 DO Hydroxyl-d od  
83 DS Mercapto-d ds  
84 TeH Telluryl radical teh  
85 D2O Deuterium oxide d2o  
86 D2S Hydrogen sulfide-d2 d2s  
87 H2Te Hydrogen Telluride h2te  
88 Mn Manganese atom mn  
89 I Iodine atom iodine  
90 I- Iodine atom anion iodine-  
91 I+ Iodine atom cation iodine+  
92 DF Hydrofluoric acid-d df  
93 DCl Hydrochloric acid-d dcl  
94 HI Hydrogen iodide hi  
95 HI+ Hydrogen iodide cation hi+  
96 H2F+ dihydrogen fluoride cation h2f+  
97 H2I+ Iodonium h2i+  
98 Ne- Neon atom anion ne-  
99 Ar- Argon atom anion ar-  
100 Ar+ Argon atom cation ar+  
101 Fe Iron atom fe  
102 Xe Xenon atom xe  
103 NeH+ neon hydrogen cation neh+  
104 XeH+ Xenon, protonated xeh+  
105 Co Cobalt atom cobalt  
106 Ni Nickel atom ni  
107 Li2- lithium diatomic anion li2-  
108 Li2+ lithium diatomic cation li2+  
109 NaLi- lithium sodium anion lina-  
110 NaLi+ lithium sodium cation lina+  
111 Cu2 Copper diatomic cu2  
112 Be2- Beryllium diatomic anion be2-  
113 Be2+ Beryllium diatomic cation be2+  
114 Mg2- magnesium diatomic anion mg2-  
115 Mg2+ magnesium diatomic cation mg2+  
116 B2- Boron diatomic anion b2-  
117 Al2 Aluminum diatomic al2  
118 Al2- aluminum diatomic anion al2-  
119 Al2+ aluminum diatomic cation al2+  
120 BC- boron monocarbide anion bc-  
121 BC+ boron monocarbide cation bc+  
122 C2- carbon diatomic anion c2-  
123 SiC- silicon monocarbide anion sic-  
124 SiC+ silicon monocarbide cation sic+  
125 Si2 Silicon diatomic si2  
126 Si2- silcon diatomic anion si2-  
127 Si2+ silcon diatomic cation si2+  
128 C2H+ Ethynyl cation c2h+  
129 ZnCH2 Zinc methylene znch2  
130 CCH2 vinylidene vinylidene  
131 CuCH3 monomethyl copper cuch3  
132 ZnCH3 Zinc monomethyl znch3  
133 CH3CH methylmethylene ch3ch  
134 CH2SiH2 silaethylene ch2sih2  
135 C2H5+ Ethyl cation c2h5+  
136 CH3SiH3 methyl silane ch3sih3  
137 GeH3CH3 methyl germane geh3ch3  
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 HCP Phosphaethyne hcp  
164 NNH Dinitrogen monohydride nnh  
165 HPO Hydrogen phosphorus oxide hpo  
166 HPO+ Hydrogen phosphorus oxide cation hpo+  
167 CNH2+ N-protonated hydrogen isocyanide cnh2+  
168 H2CN+ hydrocyanonium cation h2cn+  
169 HCNH+ N-protonated HCN hcnh+  
170 P2H4 Diphosphine p2h4  
171 CH3PH2 Methyl phosphine ch3ph2  
172 CH3NH3+ protonated methylamine ch3nh3+  
173 LiO- lithium oxide anion lio-  
174 LiO+ lithium oxide cation lio+  
175 NaO- sodium oxide anion nao-  
176 NaO+ sodium oxide cation nao+  
177 CuO Copper Monoxide cuo  
178 BeO- Beryllium monoxide anion beo-  
179 BeS beryllium sulfide bes  
180 MgO magnesium oxide mgo  
181 MgO- magnesium oxide anion mgo-  
182 MgO+ magnesium oxide cation mgo+  
183 MgS magnesium sulfide mgs  
184 MgS- magnesium sulfide anion mgs-  
185 MgS+ magnesium sulfide cation mgs+  
186 ZnO zinc monoxide zno  
187 ZnS Zinc sulfide zns  
188 BeS- Beryllium monosulfide anion bes-  
189 BeS+ Beryllium monosulfide cation bes+  
190 BO- boron monoxide anion bo-  
191 AlO Aluminum monoxide alo  
192 AlO- Aluminum monoxide anion alo-  
193 AlO+ aluminum monoxide cation alo+  
194 BS boron sulfide bs  
195 BS- boron monosulfide anion bs-  
196 BS+ boron monosulfide cation bs+  
197 AlS Aluminum sulfide als  
198 AlS- aluminum monosulfide anion als-  
199 AlS+ aluminum monosulfide cation als+  
200 BO+ boron monoxide cation bo+  
201 CS carbon monosulfide cs  
202 CS- carbon monosulfide anion cs-  
203 CS+ carbon monosulfide cation cs+  
204 SiO- silicon monoxide anion sio-  
205 SiO+ silicon monoxide cation sio+  
206 SiS- silicon monosulfide anion sis-  
207 SiS+ silicon monosulfide cation sis+  
208 CSe- Carbon monoselenide anion cse-  
209 CSe+ Carbon monoselenide cation cse+  
210 NS+ nitrogen sulfide cation ns+  
211 PO- phosphorus monoxide anion po-  
212 PO+ phosphorus monoxide cation po+  
213 PS- phosphorus monosulfide anion ps-  
214 PS+ phosphorus monosulfide cation ps+  
215 AsO Arsenic monoxide aso  
216 SO- sulfur monoxide anion so-  
217 S2- sulfur diatomic anion s2-  
218 S2+ sulfur diatomic cation s2+  
219 SeO- selenium monoxide anion seo-  
220 SeO+ selenium monoxide cation seo+  
221 SeS Selenium monosulfide ses  
222 SeS- selenium monosulfide anion ses-  
223 SeS+ selenium monosulfide cation ses+  
224 TeO Tellurium monoxide teo  
225 Se2- selenium diatomic anion se2-  
226 Se2+ selenium diatomic cation se2+  
227 Te2 Tellurium diatomic te2  
228 NaOH sodium hydroxide naoh  
229 MgOH magnesium hydroxide mgoh  
230 CaOH Calcium monohydroxide caoh  
231 HCS Thioformyl radical hcs  
232 HCS- Thioformyl anion hcs-  
233 HCS+ Thioformyl cation hcs+  
234 HNO- Nitrosyl hydride anion hno-  
235 HNS Sulfur imide hns  
236 HNS- Sulfur imide anion hns-  
237 HO2- Hydroperoxy anion ho2-  
238 CH3O Methoxy radical ch3o  
239 CH3S thiomethoxy ch3s  
240 H3O2+ hydrogen peroxide, protonated h3o2+  
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 Ne2 Neon diatomic ne2  
330 C3+ carbon trimer cation c3+  
331 C3H3 Propargyl radical propargyl  
332 C3H3- Propargyl anion c3h3-  
333 C3H3+ cyclopropenyl cation cpr+  
334 C3H3+ Propargyl cation c3h3+  
335 Zn(CH3)2 dimethyl zinc dmz  
336 SiH2(CH3)2 dimethylsilane dms  
337 CuCN Copper cyanide cucn  
338 N3- azide anion n3-  
339 HCNN diazomethyl radical hcnn  
340 CH3NC methyl isocyanide ch3nc  
341 CH2CHNH2 aminoethene aminoethene  
342 CH2NCH3 N-methylmethanimine nmm  
343 NH2BHNH2 diaminoborane nh2bhnh2  
344 NH2CH2NH3+ diaminoethane, protonated pdam  
345 CNO- fulminate cno-  
346 NCO- cyanate nco-  
347 SCN thiocyanato radical scn  
348 SCN- thiocyanide anion scn-  
349 BO2 Boron dioxide bo2  
350 BO2- Boron dioxide anion bo2-  
351 BO2+ Boron dioxide cation bo2+  
352 N2O+ Nitrous oxide cation n2o+  
353 OCS+ Carbonyl sulfide cation cos+  
354 SiO2 silicon dioxide sio2  
355 CS2+ Carbon disulfide cation cs2+  
356 SCTe Carbon sulfide Telluride scte  
357 NO2- Nitrogen dioxide anion no2-  
358 PO2 Phosphorus dioxide po2  
359 PO2- Phosphorus dioxide anion po2-  
360 PO2+ Phosphorus dioxide cation po2+  
361 O3- Ozone anion o3-  
362 O3+ Ozone cation o3+  
363 SO2- Sulfur dioxide anion so2-  
364 SO2+ Sulfur dioxide cation so2+  
365 TeO2 Tellurium Dioxide teo2  
366 CS2H+ Carbon disulfide, protonated cs2h+  
367 HOCN cyanic acid hocn  
368 HCO2- formate anion hco2-  
369 HNNO nitrosoazane hnno  
370 HOCO+ Hydrocarboxyl cation hoco+  
371 HNO2 Nitrous acid hno2  
372 HNO2+ nitrous acid cation hno2+  
373 CH2CO+ Ketene cation ch2co+  
374 HCCOH ethynol hccoh  
375 CH2CHO Vinyloxy radical ch2cho  
376 CH3CO Acetyl radical ch3co  
377 CH3CO- Acetyl anion ch3co-  
378 CH3CO+ acetyl cation ch3co+  
379 CH2OOH CH2OOH radical ch2ooh  
380 CH3OO methylperoxy radical ch3oo  
381 CH3OO- methylperoxy anion ch3oo-  
382 CH3OO+ methylperoxy cation ch3oo+  
383 CH2CHOH ethenol ch2choh  
384 NH3CHO+ Formamide, N-Protonated nh3cho+  
385 CH3OOH Methyl peroxide ch3ooh  
386 CH3CH2O Ethoxy radical ethoxy  
387 CH3OCH2 methoxymethyl radical ch3och2  
388 CH3OHH2O methanol water dimer ch3ohh2o  
389 ZnF2 Zinc difluoride znf2  
390 FCN Cyanogen fluoride fcn  
391 ClCN chlorocyanogen clcn  
392 ICN Cyanogen iodide icn  
393 MgCl2 Magnesium dichloride mgcl2  
394 ZnCl2 Zinc dichloride zncl2  
395 CaF2 Calcium difluoride caf2  
396 BrNO Nitrosyl bromide brno  
397 INO Nitrosyl iodide ino  
398 CF2- Difluoromethylene anion cf2-  
399 CF2+ Difluoromethylene cation cf2+  
400 CCl2 dichloromethylene ccl2  
401 CCl2- dichloromethylene anion ccl2-  
402 CCl2+ dichloromethylene cation ccl2+  
403 SiCl2 Dichlorosilylene sicl2  
404 FOO Dioxygen monofluoride radical foo  
405 ClOO chloroperoxy radical cloo  
406 ClOO+ chloroperoxy cation cloo+  
407 OClO+ Chlorine dioxide cation oclo+  
408 ClS2 Sulfur chloride cls2  
409 NF2 Difluoroamino radical nf2  
410 NF2+ Difluoroamino cation nf2+  
411 F2O Difluorine monoxide f2o  
412 SF2+ sulfur difluoride cation sf2+  
413 Cl2O Dichlorine monoxide cl2o  
414 BrOCl Bromine hypochlorite brocl  
415 BrOBr Bromine oxide brobr  
416 I3- triiodide i3-  
417 HCCF+ fluoroacetylene cation hccf+  
418 HFCO formyl fluoride hfco  
419 COHCl Formyl chloride cohcl  
420 COHBr Formyl bromide cohbr  
421 BHF2 Difluoroborane bhf2  
422 BHCl2 Borane, dichloro- bhcl2  
423 HOClO Chlorous acid hoclo  
424 CH2FCl fluorochloromethane ch2fcl  
425 CH2FI fluoroiodomethane ch2fi  
426 CH2ClI chloroiodomethane ch2cli  
427 CH2BrI bromoiodomethane ch2bri  
428 CH2I2 Diiodomethane ch2i2  
429 CH2CHF+ fluoroethene cation ch2chf+  
430 C2H3Br vinyl bromide c2h3br  
431 C2H3I Vinyl iodide c2h3i  
432 CH3OCl methyl hypochlorite ch3ocl  
433 CH3SiFH2 fluoromethylsilane ch3sifh2  
434 C2H5I Ethyl iodide c2h5i  
435 XeF2 Xenon difluoride xef2  
436 C4+ Carbon tetramer cation c4+  
437 C2H3CCH 1-Buten-3-yne c2h3cch  
438 H2CCCCH2 Butatriene h2cccch2  
439 C4H6 Cyclobutene c822355  
440 C4H6 Methylenecyclopropane c6142730  
441 CH2CCHCH3 1,2-Butadiene butad12  
442 CH3CCCH3 2-Butyne c503173  
443 CH3CHCHCH3 2-Butene, (E)- bute2e  
444 CH3CHCHCH3 2-Butene, (Z)- bute2z  
445 B(CH3)3 trimethylborane bme3  
446 Al(CH3)3 trimethyl aluminum tma  
447 C(CH3)3 Tert-butyl radical tbutyl  
448 CH2CH(CH3)2 Isobutyl radical isobutyl  
449 CH3CHCH2CH3 2-Butyl radical butyl2  
450 SiH(CH3)3 trimethylsilane trimsi  
451 C2N2+ Cyanogen cation c2n2+  
452 P4 Phosphorus tetramer p4  
453 HCCCN Cyanoacetylene hcccn  
454 C3H7N Cyclopropylamine cpram  
455 C3H7N Azetidine azet  
456 CH3NHNHCH3 dimethyl hydrazine dmh  
457 As(CH3)3 trimethyl arsine tmas  
458 Li2O2 dilithium dioxide li2o2  
459 B2O2 Diboron dioxide b2o2  
460 CO3 Carbon trioxide co3  
461 CO3-- carbonate co3--  
462 NO3 Nitrogen trioxide no3  
463 SO3- Sulfur trioxide anion so3-  
464 SO3+ Sulfur trioxide cation so3+  
465 TeO3 Tellurium trioxide teo3  
466 HSO3 Hydroxysulfonyl radical hso3  
467 C2H2CO cyclopropenone c2h2co  
468 HCCCHO 2-propynal hcccho  
469 C2H2O2+ Ethanedial cation c2h2o2+  
470 H2CO3 Carbonic acid h2co3  
471 H2CS3 thiocarbonic acid h2cs3  
472 CH3ONO Methyl nitrite ch3ono  
473 H3BO3 Boric acid h3bo3  
474 C3H4O allenol c9000071  
475 C3H4O Cyclopropanone cpone  
476 C3H4O Methylketene c6004440  
477 NH2CONH2+ Urea cation urea+  
478 C2H4O2 1,3-dioxetane c2h4o2  
479 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
480 C2H5OO ethylperoxy radical c2h5oo  
481 C3H6S Thiirane, methyl- methiirane  
482 CH3OOCH3 dimethylperoxide dmp  
483 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
484 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
485 CH3COHCH3+ acetone, protonated acetoneh+  
486 CH3SCH2CH3 Ethane, (methylthio)- etsme  
487 Na2F2 Sodium Fluoride Dimer na2f2  
488 Na2Cl2 Disodium dichloride na2cl2  
489 C2F2 difluoroacetylene c2f2  
490 C2Cl2 dichloroacetylene c2cl2  
491 C2Cl2+ dichloroacetylene cation c2cl2+  
492 ClNO2 Nitryl chloride clno2  
493 BrONO Bromine nitrite brono  
494 N2F2 (Z)-Difluorodiazene n2f2_z  
495 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
496 COBr2 Carbonic dibromide cobr2  
497 BF3- Borane, trifluoro- anion bf3-  
498 AlF2Cl Aluminum chloride difluoride alclf2  
499 AlFCl2 Aluminum dichloride fluoride alcl2f  
500 AlCl3 Aluminum trichloride alcl3  
501 AlBr3 Aluminum Bromide albr3  
502 ClO3 Chlorine trioxide clo3  
503 ClO3- chlorate anion clo3-  
504 BrO3- Bromate anion bro3-  
505 CF3 Trifluoromethyl radical cf3  
506 CCl3 Trichloromethyl radical ccl3  
507 CCl3- Trichloromethyl anion ccl3-  
508 CCl3+ Trichloromethyl cation ccl3+  
509 SiCl3 trichlorosilyl radical sicl3  
510 SiCl3+ trichlorosilyl cation sicl3+  
511 FSSF Difluorodisulfane fssf  
512 S2F2 Thio-thionyl fluoride s2f2  
513 SOCl2 thionyl chloride socl2  
514 SeOCl2 selenium oxychloride seocl2  
515 NF3- Nitrogen trifluoride anion nf3-  
516 NF3+ Nitrogen trifluoride cation nf3+  
517 PF3 Phosphorus trifluoride pf3  
518 AsF3 Arsenic trifluoride asf3  
519 PCl3 Phosphorus trichloride pcl3  
520 SbF3 Antimony Trifluoride sbf3  
521 SbCl3 Antimony Trichloride sbcl3  
522 AsBr3 Arsenic tribromide asbr3  
523 NI3 Nitrogen triiodide ni3  
524 PI3 Phosphorus triiodide pi3  
525 ClSSCl Disulfur dichloride s2cl2  
526 BrF3 Bromine trifluoride brf3  
527 IF3 iodone trifluoride if3  
528 SiHCl3 Trichlorosilane sihcl3  
529 CHF2I difluoroiodomethane chf2i  
530 CHFClI fluorochloroiodomethane chfcli  
531 CHCl2I dichloroiodomethane chcl2i  
532 CHI3 Iodoform chi3  
533 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
534 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
535 C2H2Br2 1,1-dibromoethene c2h2br2  
536 CH2FCHO Fluoroacetaldehyde ch2fcho  
537 CH3COF Acetyl fluoride ch3cof  
538 CH2ClCHO chloroacetaldehyde ch2clcho  
539 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
540 CH2CFCH3 2-fluoropropene 2fpro  
541 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
542 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
543 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
544 CH3CH2CH2Br n-propyl bromide prbr  
545 CH3CHBrCH3 i-propyl bromide iprbr  
546 C3H9O+ trimethyl oxonium cation c3h9o+  
547 C5H5- cylopentadienyl anion c5h5-  
548 C5H6 1,3-Cyclopentadiene c542927  
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-Pentadiene, (E)- c2004708  
558 C5H8 1,4-Pentadiene c591935  
559 C5H8 2,3-Pentadiene c591968  
560 C5H8 Cyclobutane, methylene- c1120565  
561 CH3CCCH2CH3 2-Pentyne 2pentyne  
562 C5H10 1-Butene, 2-methyl- c563462  
563 C5H10 2-Butene, 2-methyl- c513359  
564 C5H10 2-Pentene, (E)- c646048  
565 C5H10 2-Pentene, (Z)- c627203  
566 C5H10 Cyclopentane c287923  
567 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
568 C5H11 2-Methylbut-2-yl radical c4348350  
569 C5H12 Propane, 2,2-dimethyl- neopentane  
570 N2O3 Dinitrogen trioxide n2o3  
571 C2H3N3 1H-1,2,4-Triazole c288880  
572 C4H5N (E)-2-Butenenitrile c627269  
573 C4H5N (Z)-2-Butenenitrile c1190767  
574 C4H5N 2H-pyrrole pyrrole2  
575 C4H5N 3H-pyrrole pyrrole3  
576 C4H5N Cyclopropanecarbonitrile c5500210  
577 CH2CHCH2CN Allylcyanide ch2chch2cn  
578 C4H9N Cyclobutylamine cbam  
579 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
580 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
581 C3O2+ Carbon suboxide cation c3o2+  
582 CaCO3 Calcium Carbonate caco3  
583 PO4--- phosphate po4---  
584 SO4-- sulfate so4--  
585 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
586 H2SO4 Sulfuric acid h2so4  
587 CH3C(O)OO acetyl peroxy radical ch3coo2  
588 CH3NO3 Methyl nitrate ch3no3  
589 C4H4O+ Furan cation furan+  
590 C3H4O2 propanedial propanedial  
591 C3H4O2 propenalol propenalol  
592 C2H4O3 trioxolane124 triox  
593 C4H6O cis-2-butenal butenal2c  
594 C4H6O Cyclobutanone cbutone  
595 C4H6O Furan, 2,3-dihydro- furan23h  
596 C4H6O Furan, 2,5-dihydro- furan25h  
597 CHOCHCHCH3 2-Butenal butenal2  
598 C4H6S Thiophene, 2,3-dihydro- thiop23h  
599 C4H6S Thiophene, 2,5-dihydro- thiop25h  
600 C2H6N2O Urea, methyl- c598505  
601 C3H6O2 1,3-Dioxolane dioxolane  
602 CH3SSSCH3 dimethyl trisulfide c2h6s3  
603 C4H8O Cyclobutanol c2919235  
604 C4H8O Furan, tetrahydro- thf  
605 C3H8O2 1,3-Propanediol c504632  
606 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
607 C3H8O2 Methane, dimethoxy- c109875  
608 C4H10O 2-Butanol, (.+/-.)- butanol2  
609 C4H10O Propane, 2-methoxy- c598538  
610 C4H10O+ 1-Butanol cation butanol1+  
611 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
612 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
613 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
614 FNO3 Fluorine nitrate fno3  
615 TiCl4 Titanium tetrachloride ticl4  
616 ClO4- perchlorate anion clo4-  
617 BF4- tetrafluoroboron anion bf4-  
618 ClFO3 Perchloryl fluoride clfo3  
619 SO2Cl2 Sulfuryl chloride so2cl2  
620 F3NO Nitrogen trifluoride oxide f3no  
621 F3PO Phosphoryl fluoride pf3o  
622 Cl3PO Phosphoryl chloride pcl3o  
623 SiF4 Silicon tetrafluoride sif4  
624 CCl4+ Carbon tetrachloride cation ccl4+  
625 SiCl4 Silane, tetrachloro- sicl4  
626 CF3I trifluoroiodomethane cf3i  
627 GeCl4 Germanium Tetrachloride gecl4  
628 CCl3I trichloroiodomethane ccl3i  
629 CFClBrI fluorochlorobromoiodomethane cfclbri  
630 CF2I2 difluorodiiodomethane cf2i2  
631 CCl2I2 dichlorodiiodomethane ccl2i2  
632 CBr3I tribromoiododmethane cbr3i  
633 CI4 tetraiodomethane ci4  
634 SiI4 silicon tetraiodide sii4  
635 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
636 HSO3F Fluorosulfonic acid hso3f  
637 CHClCCHCl 1,3-dichloroallene chclcchcl  
638 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
639 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
640 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
641 NH3BCl3 Amminetrichloroboron nh3bcl3  
642 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
643 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
644 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
645 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
646 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
647 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
648 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
649 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
650 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
651 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
652 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
653 C4H9F 1-fluorobutane butaf1  
654 CH3CHFCH2CH3 2-fluorobutane butaf2  
655 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
656 XeF4 Xenon tetrafluoride xef4  
657 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
658 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
659 C6H4 Benzyne benzyne  
660 C6H5 phenyl phenyl  
661 C6H6 2,4-Hexadiyne hexadiyne  
662 C6H6 3,4-Dimethylenecyclobutene cb34m  
663 C6H6+ Benzene cation c6h6+  
664 C6H8 (E)-hexa-1,3,5-triene c821078  
665 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
666 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
667 C6H8 1,3-Cyclohexadiene cyhexadiene13  
668 C6H8 1,4-Cyclohexadiene cyhexadiene14  
669 C6H8 3-Methylenecyclopentene c930267  
670 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
671 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
672 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
673 C6H10 1,3-Hexadiene, (E)- hexdi13e  
674 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
675 C6H10 1,4-Hexadiene, (E)- hexdi14t  
676 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
677 C6H10 1-Butyne, 3,3-dimethyl- c917920  
678 C6H10 1-Hexyne hexyne1  
679 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
680 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
681 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
682 C6H10 2-Hexyne c764352  
683 C6H10 Cyclopentene, 1-methyl- c693890  
684 C6H10 Cyclopentene, 3-methyl- c1120623  
685 C6H10 Cyclopentene, 4-methyl- c1759815  
686 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
687 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
688 C6H12 (E)-2-Hexene e2hexene  
689 C6H12 (E)-3-methylpent-2-ene c616126  
690 C6H12 (Z)-3-methylpent-2-ene c922623  
691 C6H12 2,3-dimethyl-but-2-ene tmeet  
692 C6H12 3-methylenepentane c760214  
693 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
694 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
695 C6H12 Ethylcyclobutane c4806615  
696 C4N2 2-Butynedinitrile c4n2  
697 C3H3N3 1,3,5-Triazine triazine135  
698 CH3N5 5-Aminotetrazole c4418615  
699 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
700 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
701 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
702 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
703 C5H5N E-2,4-pentadienenitrile bdcn  
704 B3N3H6 borazine borazine  
705 C6H6 Fulvene fulvene  
706 C4H6N2 1H-Imidazole, 2-methyl- c693981  
707 C5H7N (E)-2-Pentenenitrile c26294984  
708 C5H7N (E)-3-Pentenenitrile c16529661  
709 C5H7N (Z)-2-Pentenenitrile c25899507  
710 C5H7N Cyclobutanecarbonitrile c4426113  
711 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
712 C5H9N Butanenitrile, 2-methyl- c18936179  
713 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
714 C5H11N Cyclopentanamine cypentam  
715 C5H11N Piperidine piper  
716 C4H12N2 1,2-Butanediamine c4426486  
717 C4H12N2 2-Methyl-1,2-propanediamine c811938  
718 Li2CO3 Lithium Carbonate li2co3  
719 C2O4-- oxalate anion c2o4  
720 N2O4 Dinitrogen tetroxide n2o4  
721 C2H3NO3 Oxamic acid oxamic  
722 C4H4O2 2(5H)-Furanone furanone  
723 C4H4O2 2-Oxetanone, 4-methylene- c674828  
724 C2H4N2O2 Oxalamide oxalamide  
725 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
726 C3H4S3 1,3-Dithiolane-2-thione c822388  
727 C4H5NO 3-Methylisoxazole isox3m  
728 C4H5NO Isoxazole, 5-methyl- c5765446  
729 C4H5NS 4-Methylthiazole c693958  
730 C5H6S Thiophene, 2-methyl- c554143  
731 C5H6S Thiophene, 3-methyl- c616444  
732 C4H6O2 2,3-Butanedione c431038  
733 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
734 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
735 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
736 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
737 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
738 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
739 C4H6OS Vinyl sulfoxide c1115157  
740 CH6N4S Carbonothioic dihydrazide thiacarb  
741 C2H6N2O2 (E)-Azodioxymethane c37765154  
742 C2H6N2O2 Dimethylnitroamine c4164287  
743 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
744 C2H6O3S Sulfurous acid, dimethyl ester c616422  
745 C4H7NO 2-Pyrrolidinone c616455  
746 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
747 CH3CH(CH3)ONO Isopropyl nitrite c541424  
748 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
749 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
750 NH2CONHC2H5 Urea, ethyl- c625525  
751 C4H8O2 1,3-Dioxane dioxan13  
752 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
753 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
754 C4H8OS s-Ethyl thioacetate c625605  
755 C3H8O2S (Methylsulfonyl)ethane c594434  
756 C4H9NO Butanamide c541355  
757 C4H9NO Propanamide, 2-methyl- c563837  
758 C5H10O 2-Butanone, 3-methyl- c563804  
759 C5H10O Oxetane, 3,3-dimethyl- c6921353  
760 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
761 C5H10S 3-Ethylthio-1-propene c5296628  
762 C5H10S Cyclopentanethiol c1679078  
763 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
764 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
765 C4H10O2 1,1-Dimethoxyethane c534156  
766 C4H10S2 1,4-Butanedithiol budisl14  
767 C4H11NO Diethylhydroxylamine c3710847  
768 C5H12O 2-Butanol, 3-methyl- c598754  
769 C5H12O 2-Pentanol peol2  
770 C5H12O 3-Pentanol pentan3ol  
771 C5H12O Butane, 1-methoxy- meobu  
772 C5H12O Propane, 1-ethoxy- proet  
773 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
774 C5H12S 1-Butanethiol, 2-methyl- c1878188  
775 C5H12S 1-Butanethiol, 3-methyl- c541311  
776 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
777 C5H12S 2-Butanethiol, 2-methyl- c1679090  
778 C5H12S 2-Butanethiol, 3-methyl- c2084186  
779 C5H12S Butane, 1-(methylthio)- c628295  
780 C5H12S Ethyl propyl sulfide c4110503  
781 C5H12S Propane, 2-(ethylthio)- c5145993  
782 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
783 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
784 B2F4 Diboron tetrafluoride b2f4  
785 C2F4+ Tetrafluoroethylene cation c2f4+  
786 C2FCl3 fluorotrichloroethene c2fcl3  
787 AsF5 Arsenic pentafluoride asf5  
788 PCl5 Phosphorus pentachloride pcl5  
789 SbCl5 Antimony pentachloride sbcl5  
790 BrF5 bromine pentafluoride brf5  
791 ClF5 chlorinepentafluoride clf5  
792 IF5 pentafluoroiodine if5  
793 CCl3CHO trichloroacetaldehyde ccl3cho  
794 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
795 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
796 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
797 C4H8Cl2 Butane, 1,2-dichloro- c616217  
798 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
799 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
800 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
801 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
802 C5H11Cl Pentane, 1-chloro- pencl1  
803 C6H5CH2 benzyl radical benzyl  
804 C7H8 cycloheptatriene cht  
805 C7H8 Quadricyclane qucy  
806 C7H16 2-methylhexane 2mhex  
807 C7H16 3-methylhexane hex3m  
808 C6H7N 2-Methylpyridine mp  
809 C6H13N 2-Methylpiperidine pip2m  
810 C6H13N cyclohexanamine cham  
811 N2O5 Dinitrogen pentoxide n2o5  
812 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
813 C6H5O phenoxy radical phenoxy  
814 C5H5NO 2(1H)-Pyridinone c72762006  
815 C5H5NO 2(3H)-Pyridinone c9000048  
816 C5H5NO 2(5H)-Pyridinone c9000037  
817 C5H5NO 3(2H)-Pyridinone c9000004  
818 C5H5NO 3(4H)-Pyridinone c9000026  
819 C5H5NO 3(6H)-Pyridinone c9000015  
820 C5H5NO 4(1H)-Pryidinone c9000060  
821 C5H5NO 4(3H)-Pryidinone c9000059  
822 C5H5NO 4-Pyridinol c626642  
823 C6H6O 2,4-Cyclohexadienone c24599573  
824 C6H5SH Benzenethiol phsh  
825 C4H8O2S Sulfolane sulfolane  
826 CH(C2H3)3 trivinyl methane tvm  
827 C6H12O hexanal c6h12o  
828 F2CCCF2 tetrafluoroallene pfa  
829 CF3COCl trifluoroacetyl chloride cf3cocl  
830 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
831 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
832 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
833 CCl3CHCl2 pentachloroethane ccl3chcl2  
834 C6H5F Fluorobenzene bzf  
835 C6H5CCH phenylacetylene phac  
836 C8H8 cyclooctatetraene cot  
837 CH3C6H4CH3 meta-xylene mxylene  
838 CH3C6H4CH3 paraxylene pxylene  
839 C4O4-- squarate dianion c4o4--  
840 S8 Octasulfur s8  
841 C4H4N2O2 Uracil uracil  
842 C6H12O2 Methyl pivalate c598981  
843 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
844 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
845 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
846 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
847 IF7 Iodine heptafluoride if7  
848 C6H4F2 metadifluorobenzene mdfb  
849 C8H7N Indole indole  
850 C6N4- tetracyanoethylene anion tcne-  
851 Fe(CO)5 Iron pentacarbonyl ipc  
852 Fe(C5H5)2 ferrocene fecp2  
853 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
854 C12H8 Acenaphthylene acenaph  
855 C14H10 Anthracene anth  
856 C14H10 Phenanthrene phenanthrene  
857 C18H12 Tetracene tetracene