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 CCSD(T) /aug-cc-pVTZ

Jump to calculations not yet done
count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 H3+ hydrogen trimer cation 1A1'D3h
8 He Helium atom 1SKh
9 He Helium atom   
10 He+ Helium atom cation 2SKh
11 HeH+ Helium hydride cation 1ΣC∞v
12 He2+ helium diatomic cation 2ΣuD∞h
13 Li Lithium atom 2SKh
14 Li- Lithium atom anion 1SKh
15 Li+ Lithium atom cation 1SKh
16 Na Sodium atom 2SKh
17 Na- Sodium atom anion 1SKh
18 LiH Lithium Hydride 1ΣC∞v
19 LiH- lithium hydride anion 2ΣC∞v
20 LiH+ lithium hydride cation 2ΣC∞v
21 NaH sodium hydride 1ΣC∞v
22 NaH- sodium hydride anion 2ΣC∞v
23 NaH+ sodium hydride cation 2ΣC∞v
24 CuH Copper monohydride 1ΣC∞v
25 Be Beryllium atom 1SKh
26 Be- Beryllium atom anion 2PKh
27 Be+ Beryllium atom cation 2SKh
28 Mg Magnesium atom 1SKh
29 Mg- Magnesium atom anion 2PKh
30 Mg+ Magnesium atom cation 2SKh
31 BeH beryllium monohydride 2ΣC∞v
32 BeH- berylium monohydride anion 1ΣC∞v
33 BeH+ beryllium monohydride cation 1ΣC∞v
34 MgH magnesium monohydride 2ΣC∞v
35 MgH- magnesium monohydride anion 1ΣC∞v
36 MgH+ magnesium monohydride cation 1ΣC∞v
37 TiH Titanium monohydride 4ΦC∞v
38 ZnH+ Zinc, protonated   
39 BeH2 beryllium dihydride 1ΣgD∞h
40 BeH2+ Beryllium dihydride cation 2ΣC∞v
41 BeH2+ Beryllium dihydride cation 2ΣuD∞h
42 BeH2+ Beryllium dihydride cation   
43 MgH2 magnesium dihydride 1ΣgD∞h
44 B Boron atom 2PKh
45 B Boron atom 4PKh
46 B- Boron atom anion 3PKh
47 B+ Boron atom cation 1SKh
48 Al Aluminum atom 2PKh
49 Al- Aluminum atom anion 3PKh
50 Al+ Aluminum atom cation 1SKh
51 Sc Scandium atom 2DKh
52 Sc+ Scandium cation 3DKh
53 Ga Gallium atom 2P 
54 Ga- Gallium atom anion 3POh
55 Ga+ Gallium atom cation 1S 
56 BH Boron monohydride 1ΣC∞v
57 BH Boron monohydride 3ΠC∞v
58 BH- boron monohydride anion 2ΠC∞v
59 BH- boron monohydride anion 4ΣC∞v
60 BH+ boron monohydride cation 2ΣC∞v
61 AlH- aluminum monohydride anion 2ΠC∞v
62 AlH+ aluminum monohydride cation 2ΣC∞v
63 ScH Scandium monohydride 1ΣC∞v
64 ScH+ Scandium monohydride cation 2ΣC∞v
65 GaH Gallium monohydride 1ΣC∞v
66 GaH+ Gallium monohydride cation 2ΣC∞v
67 BH2- boron dihydride anion 3B1C2v
68 BH2- boron dihydride anion 1A1C2v
69 BH2+ Boron dihydride cation 1ΣgD∞h
70 AlH2- aluminum dihydride anion 1A1C2v
71 AlH2+ aluminum dihydride cation 1ΣgD∞h
72 BH3 boron trihydride 1A1'D3h
73 BH3- boron trihydride anion 2A2"D3h
74 BH3+ boron trihydride cation 2E'D3h
75 BH3+ boron trihydride cation 2B2C2v
76 BH3+ boron trihydride cation  C2v
77 AlH3 aluminum trihydride 1A1'D3h
78 AlH3- aluminum trihydride anion  C3v
79 AlH3+ aluminum trihydride cation 2A1C2v
80 ScH3 Scandium trihydride 1A1'D3h
81 ScH3 Scandium trihydride 1A1C3v
82 GaH3 Gallium trihydride 1A1'D3h
83 BH4 borohydride 2B2C2v
84 BH4- borohydride anion 1A1Td
85 C Carbon atom 3P0Kh
86 C Carbon atom 3P1Kh
87 C- Carbon atom anion 4SKh
88 C- Carbon atom anion 2DKh
89 C+ Carbon atom cation 2PKh
90 Si Silicon atom 3PKh
91 Si Silicon atom 1SKh
92 Si- Silicon atom anion 4SKh
93 Si+ Silicon atom cation 2PKh
94 Ge Germanium atom 3PKh
95 Ge- Germanium anion 4SKh
96 Ge+ Germanium cation 2PKh
97 CH Methylidyne 2Π1/2C∞v
98 CH Methylidyne 4Σ-C∞v
99 CH- methylidyne anion 3ΣC∞v
100 CH+ Methylidyne cation 1ΣC∞v
101 SiH Silylidyne 2ΠC∞v
102 SiH- silicon monohydride anion 3ΣC∞v
103 SiH+ silicon monohydride cation 1ΣC∞v
104 GeH germylidene 2ΠC∞v
105 GeH+ Germaniun monohyrdide cation 1ΣC∞v
106 CH2 Methylene 3B1C2v
107 CH2 Methylene 3ΣGD∞h
108 CH2 Methylene 1A1C2v
109 CH2- methylene anion 2B1C2v
110 CH2+ methylene cation 2A1C2v
111 CH2+ methylene cation 2ΠD∞h
112 SiH2 silicon dihydride 3B1C2v
113 SiH2+ silicon dihydride cation 2A1C2v
114 GeH2 germylene 1A1C2v
115 GeH2- germylene anion 2B1C2v
116 CH3 Methyl radical 2A1D3h
117 CH3- methyl anion 1A1C3v
118 CH3+ methyl cation 1A1'D3h
119 SiH3 Silyl radical 2A1C3v
120 SiH3- Silyl anion 1A1C3v
121 SiH3+ Silyl cation 1A1'D3h
122 GeH3 Germyl radical 2A1C3v
123 GeH3+ germyl cation 1A1'D3h
124 CD4 methane-d4 1A1Td
125 CH2D2 methane-d2 1A1C2v
126 CH3D methane-d 1A1C3v
127 CH4 Methane 1A1Td
128 CH4- Methane anion 2A1Td
129 CH4- Methane anion 2A1C3v
130 CH4+ Methane cation 2B1C2v
131 CH4+ Methane cation 2T2Td
132 CH4+ Methane cation 2B2D2d
133 CHD3 methane-d3 1A1C3v
134 SiH2D2 silane-d2   
135 SiH4 Silane 1A1Td
136 GeH4 Germane 1A1Td
137 SiH5+ Silane, protonated   
138 N Nitrogen atom 4SKh
139 N- Nitrogen atom anion 3SKh
140 N+ Nitrogen atom cation 3PKh
141 P Phosphorus atom 4SKh
142 P- Phosphorus atom anion 3PKh
143 P+ Phosphorus atom cation 3PKh
144 V Vanadium atom 4FKh
145 V+ Vanadium atom cation 5DKh
146 As Arsenic atomic 4SKh
147 As- Arsenic anion 3PKh
148 As+ Arsenic cation 3PKh
149 NH Imidogen 1Σ+C∞v
150 NH- Imidogen anion 2ΠC∞v
151 NH+ imidogen cation 2ΠC∞v
152 PH phosphorus monohydride 3Σ-C∞v
153 PH phosphorus monohydride 1ΔC∞v
154 PH- phosphorus monohydride anion 2ΠC∞v
155 PH+ phosphorus monohydride cation 2ΠC∞v
156 AsH Arsenic monohydride 3ΣC∞v
157 AsH Arsenic monohydride 1ΣC∞v
158 AsH+ Arsenic monohydride cation 2ΠC∞v
159 NH2 Amino radical 2B1C2v
160 NH2- amino anion 1A1C2v
161 NH2+ Amino cation 3B1C2v
162 NH2+ Amino cation 1A1C2v
163 PH2- Phosphino anion 1A1C2v
164 PH2+ Phosphino cation 1A1C2v
165 AsH2 Arsenic dihydride 2A1C2v
166 AsH2+ Arsenic dihydride cation 1A1C2v
167 NH3 Ammonia 1A1C3v
168 NH3- Ammonia anion 2A1C3v
169 NH3+ ammonia cation 2A2"D3h
170 PH3 Phosphine 1A1C3v
171 PH3+ Phosphine cation 2A1C3v
172 AsH3 Arsine 1A1C3v
173 AsH3+ Arsine cation 2A1C3v
174 AsH4+ Arsonium   
175 NH4 Ammonium radical   
176 NH4+ ammonium cation 1A1Td
177 PH4 Phosphoranyl radical   
178 PH4+ phosphonium cation   
179 O Oxygen atom 3SKh
180 O- Oxygen atom anion 2PKh
181 O+ Oxygen atom cation 4SKh
182 S Sulfur atom 3PKh
183 S Sulfur atom   
184 S- Sulfur atom anion 2PKh
185 S+ Sulfur atom cation 4SKh
186 Se Selenium atom 3PKh
187 Se- Selenium atom anion 2PKh
188 Se+ Selenium atom cation 4SKh
189 OH Hydroxyl radical 2ΠC∞v
190 OH- hydroxide anion 1ΣC∞v
191 OH+ hydoxyl cation 3ΣC∞v
192 OH+ hydoxyl cation 1ΣC∞v
193 HS Mercapto radical 2ΠC∞v
194 HS- mercapto anion 1ΣC∞v
195 HS+ sulfur monohydride cation 3ΣC∞v
196 CrH+ Chromium hydride cation 5ΣC∞v
197 HSe Selenium monohydride 2ΠC∞v
198 HSe- selenium monohydride anion 1ΣC∞v
199 HSe+ selenium monohydride cation 3ΣC∞v
200 HSe+ selenium monohydride cation 1ΣC∞v
201 H2O Water 1A1C2v
202 H2O- water anion 2A1C2v
203 H2O- water anion 2A'Cs
204 H2O+ water cation 2B1C2v
205 HDO Water-d1 1A1C2v
206 H2S Hydrogen sulfide 1A1C2v
207 H2S- Hydrogen sulfide anion 2A'Cs
208 H2S+ Hydrogen sulfide cation 2B1C2v
209 H2Se Hydrogen selenide 1A1C2v
210 H2Se+ Hydrogen selenide cation 2B1C2v
211 H3O+ hydronium cation 1A1C3v
212 H3S+ Sulfonium cation 1A1C3v
213 H3Se+ Hydrogen Selenide, protonated 1A1C3v
214 F Fluorine atom 2PKh
215 F- Fluorine atom anion 1SKh
216 F+ Fluorine atom cation 3SKh
217 F+ Fluorine atom cation 1DKh
218 Cl Chlorine atom 2PKh
219 Cl- Chlorine atom anion 1SKh
220 Cl+ Chlorine atom cation 3PKh
221 Cl+ Chlorine atom cation 1DKh
222 Br Bromine atom 2PKh
223 Br- Bromine atom anion 1SKh
224 Br+ Bromine atom cation 3PKh
225 DF Hydrofluoric acid-d 1ΣC∞v
226 HF Hydrogen fluoride 1ΣC∞v
227 HF- hydrogen fluoride anion 2ΣC∞v
228 HF+ hydrogen fluoride cation 2ΠC∞v
229 HCl Hydrogen chloride 1ΣC∞v
230 HCl- hydrogen chloride anion 2ΣC∞v
231 HCl+ hydrogen chloride cation 2ΠC∞v
232 HBr hydrogen bromide 1ΣC∞v
233 HBr- hydrogen bromide anion 2ΣC∞v
234 HBr+ hydrogen bromide cation 2ΠC∞v
235 H2Cl+ dihydrogen monochloride cation 1A1C2v
236 H2Br+ protonated hydrogen bromide 2A1C2v
237 Ne Neon atom 1SKh
238 Ne Neon atom   
239 Ne- Neon atom anion 2SKh
240 Ne+ Neon atom cation 2PKh
241 Ar Argon atom 1SKh
242 Ar- Argon atom anion 2SKh
243 Ar+ Argon atom cation 2PKh
244 Kr Krypton atom 1SKh
245 Kr+ Krypton cation 2PKh
246 HeLi+ Helium Lithium cation   
247 NeH neon hydrogen 2ΣC∞v
248 NeH+ neon hydrogen cation 1ΣC∞v
249 ArH+ Argon hydride cation 1ΣC∞v
250 KrH+ Protonated Krypton 1ΣC∞v
251 H2Ar H2 Ar dimer 1ΣC∞v
252 Li2 Lithium diatomic 1ΣgD∞v
253 Li2- lithium diatomic anion 2ΣuD∞h
254 NaLi lithium sodium 1ΣC∞v
255 NaLi- lithium sodium anion 2ΣC∞v
256 NaLi+ lithium sodium cation 2ΣC∞v
257 Na2 Sodium diatomic 1ΣgD∞h
258 Na2- sodium diatomic anion 2ΣuD∞h
259 Na2+ sodium diatomic cation 2ΣgD∞h
260 LiBe Lithium Beryllium 2ΣC∞v
261 LiMg Lithium magnesium 2ΣC∞v
262 NaBe Sodium Beryllium 2ΣC∞v
263 NaMg Sodium Magnesium 2ΣC∞v
264 Be2 Beryllium diatomic 1ΣgD∞h
265 Be2 Beryllium diatomic 3ΠgD∞h
266 Be2- Beryllium diatomic anion 2ΠuD∞h
267 Be2+ Beryllium diatomic cation 2ΣuD∞h
268 BeMg Beryllium Magnesium 1ΣC∞v
269 Mg2 Magnesium diatomic 1ΣgD∞h
270 Mg2- magnesium diatomic anion 2ΠUD∞h
271 Mg2+ magnesium diatomic cation 2ΣuD∞h
272 LiB Lithium boride 3ΠC∞v
273 LiAl Lithium Aluminum   
274 NaAl Sodium aluminum 1ΣC∞v
275 BeB Beryllium monoboride 2ΠC∞v
276 B2 Boron diatomic 3ΣgD∞h
277 B2 Boron diatomic 1ΣgD∞h
278 B2 Boron diatomic 5ΣuD∞h
279 B2- Boron diatomic anion 4ΣgD∞h
280 B2+ Boron diatomic cation 2ΠD∞h
281 BAl Boron Aluminum 3ΣC∞v
282 Al2 Aluminum diatomic 3ΣgD∞h
283 Al2 Aluminum diatomic 1ΣgD∞h
284 Al2- aluminum diatomic anion 4ΣgD∞h
285 Al2+ aluminum diatomic cation 2ΣgD∞h
286 BGa Boron Gallium 3ΣC∞v
287 AlGa Aluminum Gallium 3ΣC∞v
288 AlGa Aluminum Gallium 1ΣC∞v
289 Ga2 Gallium diatomic 3Piu 
290 HBBH Diborane(2) 3ΣGD∞h
291 LiBH4 Lithium borohydride 1A1C3v
292 B2H4 Diborane(4) D2d 1A1D2d
293 HBHHBH Diborane(4) C2V 1A1C2v
294 B2H6 Diborane 1AgD2h
295 B2H6+ Diborane cation   
296 B2H6+ Diborane cation   
297 Al2H6 dialane 1AGD2h
298 Ga2H6 digallane 1AGD2h
299 LiC Lithium Carbide 4ΣC∞v
300 BeC Beryllium Carbide 3Σ-C∞v
301 BeC Beryllium Carbide   
302 BC boron monocarbide 4Σ-C∞v
303 BC boron monocarbide 2ΠC∞v
304 BC- boron monocarbide anion 3ΠuC∞v
305 BC- boron monocarbide anion 1Σg+C∞v
306 BC+ boron monocarbide cation 3ΣC∞v
307 BC+ boron monocarbide cation 1ΣC∞v
308 AlC Aluminum carbide 4ΣC∞v
309 BSi Boron silicide 4ΣC∞v
310 BSi Boron silicide 2ΣC∞v
311 C2 Carbon diatomic 1Σg+D∞h
312 C2 Carbon diatomic 3ΠuD∞h
313 C2- carbon diatomic anion 2ΣgD∞h
314 C2+ carbon diatomic cation 4ΣgD∞h
315 C2+ carbon diatomic cation 2ΠD∞h
316 SiC silicon monocarbide 3ΣC∞v
317 SiC silicon monocarbide 1ΣC∞v
318 SiC+ silicon monocarbide cation 2ΠC∞v
319 Si2 Silicon diatomic 1ΣgD∞h
320 Si2- silcon diatomic anion 2ΣgD∞h
321 Si2+ silcon diatomic cation 2ΠD∞h
322 GeC Germanium monocarbide 1ΣC∞v
323 GeC Germanium monocarbide   
324 SiGe Silicon Germanium   
325 Ge2 Germanium diatomic 3ΣgD∞h
326 C2H Ethynyl radical 2ΣC∞v
327 C2H- Ethynyl anion 1ΣC∞v
328 C2H+ Ethynyl cation 3ΠC∞v
329 C2H+ Ethynyl cation 1ΣC∞v
330 C2H2 Acetylene 1ΣgD∞h
331 C2H2+ acetylene cation 2ΠuD∞h
332 C2H2+ acetylene cation   
333 CCH2 vinylidene 1A1C2v
334 CCH2 vinylidene 3B2C2v
335 H2CC- vinylidene anion   
336 HCCH- acetylene anion   
337 HCCH- acetylene anion   
338 Si2H2 disilyne   
339 Si2H2 disilyne   
340 Si2H2 disilyne   
341 Si2H2 disilyne   
342 CH3Li methyl lithium 1A1C3v
343 CH2BH methyleneborane 1A1C2v
344 C2H3 vinyl 2A'Cs
345 C2H3- vinyl anion 1A'Cs
346 C2H3+ vinyl cation 1A1C2V bridging H
347 C2H3+ vinyl cation 1A1C2V HCCH2
348 C2H4 Ethylene 1AgD2h
349 C2H4- Ethylene anion 2AgC2h
350 C2H4+ Ethylene cation 2B3uD2h
351 C2H4+ Ethylene cation 2B3D2
352 CH3CH methylmethylene 3A"Cs
353 CH2SiH2 silaethylene 1A1C2v
354 Si2H4 Disilene   
355 Si2H4 Disilene   
356 Si2H4 Disilene   
357 CH3BH2 methylborane 1A'Cs
358 C2H5 Ethyl radical 2A'Cs
359 C2H5- Ethyl anion 1A'Cs
360 C2H5+ Ethyl cation 1A1C2v
361 C2H6 Ethane 1A1gD3d
362 C2H6 Ethane 1A1'D3h
363 C2H6+ ethane cation 2BgC2h
364 Si2H6 disilane 1EuD3d
365 GeH3CH3 methyl germane 1A1C3v
366 C2H7+ Ethane, protonated 1AC2
367 LiN Lithium Nitride 3ΣC∞v
368 LiN Lithium Nitride 1ΣC∞v
369 LiN+ Lithium Nitride cation 4ΣC∞v
370 LiP Lithium monophosphide   
371 LiP Lithium monophosphide   
372 BeN Beryllium mononitride 4ΣC∞v
373 BeN Beryllium mononitride 2ΠC∞v
374 BeN- Beryllium mononitride anion 1ΣC∞v
375 BeN+ Beryllium mononitride cation 3ΣC∞v
376 BeN+ Beryllium mononitride cation 1ΣC∞v
377 MgN Magnesium Nitride   
378 MgN Magnesium Nitride   
379 BN- boron nitride anion 2ΣC∞v
380 AlN- aluminum mononitride anion 2ΣC∞v
381 AlN+ aluminum mononitride cation 2ΠC∞v
382 BP Boron monophosphide 3ΠC∞v
383 BP Boron monophosphide 1ΣC∞v
384 AlP Aluminum monophosphide 3ΣC∞v
385 AlP Aluminum monophosphide 3ΠC∞v
386 AlP Aluminum monophosphide 1ΣC∞v
387 GaN Gallium mononitride 3ΠC∞v
388 GaN Gallium mononitride 1ΣC∞v
389 GaP Gallium monophosphide 3ΣC∞v
390 GaP Gallium monophosphide 1ΣC∞v
391 GaAs Gallium arsenide 3Π 
392 GaAs Gallium arsenide 1Σ 
393 BN boron nitride 3ΠC∞v
394 BN boron nitride 1ΣC∞v
395 BN+ boron nitride cation 2ΠC∞v
396 AlN Aluminum nitride 3ΠiC∞v
397 AlN Aluminum nitride 1ΣC∞v
398 CN Cyano radical 2ΣC∞v
399 CN- cyanide anion 1ΣC∞v
400 CN+ Cyano cation 1ΣC∞v
401 CP- carbon monophosphide anion 1ΣC∞v
402 CP+ carbon monophosphide cation 3ΣC∞v
403 CP+ carbon monophosphide cation 1ΣC∞v
404 SiN- silicon mononitride anion 1ΣC∞v
405 SiN+ silicon mononitride cation 3ΠC∞v
406 SiP Silicon monophosphide 2ΠC∞v
407 SiP- Silicon monophosphide anion 1ΣC∞v
408 SiP+ Silicon monophosphide cation 3ΣC∞v
409 SiP+ Silicon monophosphide cation 1ΣC∞v
410 N2 Nitrogen diatomic 1ΣgD∞h
411 N2 Nitrogen diatomic   
412 N2- nitrogen diatomic anion 2ΠgD∞h
413 N2+ diatomic nitrogen cation 2ΣgD∞h
414 PN Phosphorus mononitride 1ΣC∞v
415 PN- phosphorus nitride anion 2ΠC∞v
416 PN+ phosphorus nitride cation 2ΠC∞v
417 P2 Phosphorus diatomic 1ΣgD∞h
418 P2- phosphorus diatomic anion 2ΠgD∞h
419 P2+ phosphorus diatomic cation 2ΠUD∞h
420 AsN Arsenic mononitride 1ΣC∞v
421 AsP Arsenic monophosphide 1ΣC∞v
422 As2 Arsenic diatomic 1ΣgD∞h
423 HNB hydrogen nitrogen boron 2ΣC∞v
424 HCN Hydrogen cyanide 1ΣC∞v
425 HCN- Hydrogen cyanide anion 2A'Cs
426 HCN+ hydrogen cyanide cation 2ΠC∞v
427 HNC+ hydrogen isocyanide cation   
428 HCP+ Phosphaethyne cation   
429 NNH+ Dinitrogen monohydride cation 1ΣC∞v
430 LiNH2 lithium amide   
431 HBNH Boranimine 1ΣC∞v
432 CNH2 Aminomethylidyne radical 2B2C2v
433 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
434 H2CN Dihydrogen cyanide radical 2B2C2v
435 H2CN+ hydrocyanonium cation 1A1C2v
436 HCNH methyleneazane 2A'CS cis
437 HCNH methyleneazane 2A'CS trans
438 HCNH+ N-protonated HCN 1ΣC∞v
439 H2NN Isodiazene   
440 N2H2 (E)-diazene 1AgC2h
441 N2H2 (Z)-Diazene 1A1C2v
442 N2H2+ trans-diazene cation 2AGC2h
443 CH2NH Methanimine 1A'Cs
444 CH2NH+ Methanimine cation   
445 CHNH2 aminomethylene   
446 CHNH2+ Aminocarbene cation   
447 CH2PH Phosphaethene 1A'Cs
448 BH2NH2 Boranamine   
449 CH2NH2+ methyleneamine cation 1A1C2v
450 N2H4 Hydrazine 1AC2
451 N2H4+ hydrazine cation 2AGC2h
452 CH3NH2 methyl amine 1A'Cs
453 CH3NH2+ methyl amine cation 2A'Cs
454 SiH3NH2 Silane, amino   
455 N2H5+ protonated hydrazine 1A'Cs
456 BH3PH3 borane phosphine   
457 BH3NH3 borane ammonia 1A1C3v
458 CH3NH3 methyl ammonium radical 2A1C3v
459 CH3NH3+ protonated methylamine 1A1C3v
460 CH3PH3+ methyl phosphine, protonated 1A1C3v
461 NH3NH3 Ammonia Dimer 1AgC2h
462 NH3NH3 Ammonia Dimer 1A'Cs
463 N2H7+ ammonia ammonium dimer   
464 LiO lithium oxide 2ΣC∞v
465 LiO- lithium oxide anion 3ΣC∞v
466 LiO+ lithium oxide cation 3ΣC∞v
467 LiO+ lithium oxide cation 1ΣC∞v
468 LiS Lithium monosulfide 2ΠC∞v
469 LiS+ Lithium sulfide cation 3ΣC∞v
470 NaO sodium monoxide 2ΣC∞v
471 NaS Sodium sulfide 2ΠC∞v
472 LiSe Lithium monoselenide   
473 BeO beryllium oxide 1ΣC∞v
474 BeO- Beryllium monoxide anion 2ΣC∞v
475 BeO+ Beryllium monoxide cation 2ΠC∞v
476 BeS beryllium sulfide 1ΣC∞v
477 MgO magnesium oxide 1Σ+C∞v
478 MgO+ magnesium oxide cation 2ΠC∞v
479 MgS magnesium sulfide 1ΣC∞v
480 MgS- magnesium sulfide anion 2ΣC∞v
481 MgS+ magnesium sulfide cation 2ΠC∞v
482 ZnO zinc monoxide 1ΣC∞v
483 ZnS Zinc sulfide 1Σ+C∞v
484 BeS- Beryllium monosulfide anion 2ΣC∞v
485 BeS+ Beryllium monosulfide cation 2ΠC∞v
486 BO boron monoxide 2ΣC∞v
487 BO- boron monoxide anion 1ΣC∞v
488 AlO- Aluminum monoxide anion 1ΣC∞v
489 AlO+ aluminum monoxide cation 1ΣC∞v
490 BS- boron monosulfide anion 1ΣC∞v
491 BS+ boron monosulfide cation 1ΣC∞v
492 AlS- aluminum monosulfide anion 1ΣC∞v
493 AlS+ aluminum monosulfide cation 1ΣC∞v
494 ScO Scandium monoxide 2ΣC∞v
495 GaO Gallium monoxide 2ΣC∞v
496 GaS Gallium monosulfide   
497 BO+ boron monoxide cation 1ΣC∞v
498 CO Carbon monoxide 1ΣC∞v
499 CO Carbon monoxide 3ΠC∞v
500 CO- carbon monoxide anion 2ΠC∞v
501 CO+ carbon monoxide cation 2ΣC∞v
502 CS- carbon monosulfide anion 2ΠC∞v
503 CS+ carbon monosulfide cation 2ΣC∞v
504 SiO Silicon monoxide 1ΣC∞v
505 SiO- silicon monoxide anion 2ΠC∞v
506 SiO+ silicon monoxide cation 2ΣC∞v
507 SiS silicon monosulfide 1ΣC∞v
508 SiS- silicon monosulfide anion 2ΠC∞v
509 SiS+ silicon monosulfide cation 2ΣC∞v
510 TiO Titanium monoxide 3ΔC∞v
511 CSe Carbon monoselenide 1ΣC∞v
512 CSe- Carbon monoselenide anion 2ΠC∞v
513 GeO Germanium monoxide 1ΣC∞v
514 GeO+ Germanium monoxide cation 2ΣC∞v
515 GeS Germanium monosulfide 1ΣC∞v
516 SiSe Silicon Monoselenide   
517 SiSe+ Silicon Monoselenide cation   
518 GeSe Germanium monoselenide   
519 NO Nitric oxide 2ΠC∞v
520 NO- nitric oxide anion 3ΣC∞v
521 NO- nitric oxide anion 1ΔC∞v
522 NO+ nitric oxide cation 1ΣC∞v
523 NS Mononitrogen monosulfide 2ΠC∞v
524 NS- nitrogen sulfide anion 3ΣC∞v
525 NS- nitrogen sulfide anion 1ΣC∞v
526 NS+ nitrogen sulfide cation 1ΣC∞v
527 PO Phosphorus monoxide 2ΠC∞v
528 PO- phosphorus monoxide anion 3ΣC∞v
529 PO+ phosphorus monoxide cation 1ΣC∞v
530 PS phosphorus sulfide 2ΣC∞v
531 PS- phosphorus monosulfide anion 3ΣC∞v
532 PS- phosphorus monosulfide anion 1ΣC∞v
533 PS+ phosphorus monosulfide cation 1ΣC∞v
534 VO Vanadium monoxide 4Σ- 
535 AsO Arsenic monoxide 2ΠC∞v
536 NSe Nitrogen monoselenide 2ΠC∞v
537 AsS Arsenic monosulfide 2ΠC∞v
538 PSe Phosphorus monoselenide 2ΠC∞v
539 AsSe Arsenic monoselenide 2ΠC∞v
540 O2 Oxygen diatomic 3ΣgD∞h
541 O2 Oxygen diatomic 1ΔgD∞h
542 O2- oxygen diatomic anion 2ΠD∞h
543 O2-- dioxygen dianion   
544 O2+ diatomic oxygen cation 2ΠgD∞h
545 SO Sulfur monoxide 3ΣC∞v
546 SO Sulfur monoxide 1ΣC∞v
547 SO- sulfur monoxide anion 2ΠC∞v
548 SO+ sulfur monoxide cation 2ΠC∞v
549 S2 Sulfur diatomic 3ΣgD∞h
550 S2 Sulfur diatomic 1ΣD∞h
551 S2+ sulfur diatomic cation 2ΠD∞h
552 SeO Selenium monoxide 3ΣC∞v
553 SeO Selenium monoxide 1?C∞v
554 SeO- selenium monoxide anion 2ΠC∞v
555 SeO+ selenium monoxide cation 2ΠC∞v
556 SeS- selenium monosulfide anion 2ΠC∞v
557 SeS+ selenium monosulfide cation 2ΠC∞v
558 Se2 Selenium diatomic 3ΣgD∞h
559 Se2 Selenium diatomic 1Σg+D∞h
560 LiOH lithium hydroxide 1ΣC∞v
561 BeOH beryllium monohydroxide 2A'Cs
562 BeOH beryllium monohydroxide 2ΣC∞v
563 HBO Boron hydride oxide 1ΣC∞v
564 HBS hydrogen boron sulfide 1ΣC∞v
565 COH Hydroxymethylidyne   
566 COH+ Carbon Monoxide, protonated 1ΣC∞v
567 HCO Formyl radical 2A'Cs
568 HCO- formyl anion 1A'Cs
569 HCO+ Formyl cation 1ΣC∞v
570 HCS- Thioformyl anion 1A'Cs
571 HCS+ Thioformyl cation 1ΣC∞v
572 HNO Nitrosyl hydride 1A'Cs
573 HNO- Nitrosyl hydride anion 2A"Cs
574 HNO+ Nitrosyl hydride cation 2A'Cs
575 NOH Hydroxyimidogen 3A"Cs
576 NOH+ O-protonated nitric oxide 2A'Cs
577 HNS Sulfur imide 1A'Cs
578 HNS- Sulfur imide anion 2ACs
579 HO2 Hydroperoxy radical 2A"Cs
580 HO2- Hydroperoxy anion 1A'Cs
581 HO2+ Hydroperoxy cation 3A"Cs
582 HO2+ Hydroperoxy cation 1A'Cs
583 HSO+ Sulfur Monoxide, S-protonated   
584 SOH Sulfur Hydroxide   
585 SOH+ Sulfur Monoxide, protonated   
586 HS2 Thiosulfeno radical 2A"Cs
587 H2CO Formaldehyde 1A1C2v
588 H2CO- formaldehyde anion 2A'Cs
589 H2CO- formaldehyde anion   
590 H2CO+ formaldehyde cation 2B2C2v
591 HOCH hydroxycarbene 1A'CS trans
592 HOCH hydroxycarbene 1A'CS cis
593 H2CS Thioformaldehyde 1A1C2v
594 H2CS- thioformaldehyde anion   
595 H2CS- thioformaldehyde anion   
596 H2CS+ thioformaldehyde cation 2B2C2v
597 H2CSe Selenoformaldehyde   
598 H2NO nitroxide 2B1C2v
599 H2NO nitroxide 2A'Cs
600 H2O2 Hydrogen peroxide 1AC2
601 H2O2 Hydrogen peroxide 1AgC2h
602 H2O2+ Hydrogen peroxide cation 2BgC2h
603 H2O2+ Hydrogen peroxide cation 2A1C2v
604 H2OO water oxide   
605 HOSH hydrogen thioperoxide   
606 H2S2 Disulfane 1AC2
607 H2S2+ hydrogen disulfide cation 2BgC2h
608 H2Se2 hydrogen diselenide   
609 CH2OH Hydroxymethyl radical 2AC1
610 CH2OH+ hydroxymethyl cation 1A'Cs
611 CH3O- methoxy anion 1A1C3v
612 CH3O+ Methoxy cation 3A1C3v
613 H2CSH+ Thioformaldehyde, protonated 1A'Cs
614 NH2OH hydroxylamine 1A'Cs
615 NH2OH+ Hydroxylamine cation   
616 NH3O Ammonia Oxide 1A1C3v
617 H2POH Phosphinous acid 1A1'CS trans
618 H2POH Phosphinous acid 1A1'CS cis
619 H3PO Phosphine oxide 1A1C3v
620 NH2SH Thiohydroxylamine   
621 NH2SH Thiohydroxylamine   
622 NH3S sulfidoazane   
623 H3O2+ hydrogen peroxide, protonated 1A'Cs
624 CH3OH Methyl alcohol 1A'Cs
625 CH3OH- Methyl alcohol anion 2A'Cs
626 CH3OH- Methyl alcohol anion 2A'CS eclipsed
627 CH3OH+ Methyl alcohol cation 2A"Cs
628 CH3OH+ Methyl alcohol cation 2AC1
629 CH3SH Methanethiol 1A'Cs
630 CH3SH+ Methanethiol cation 2A"Cs
631 SiH3OH silanol   
632 NH2OH2+ protonated hydroxylamine   
633 NH3OH+ N-protonated hydroxylamine   
634 H2OH2O water dimer 1A'Cs
635 CH3OH2+ Methanol, protonated 1A'Cs
636 CH3SH2+ protonated methylsulfide 1A'Cs
637 H2ONH3 Water Ammonia Dimer 1A'C1
638 H5O2+ Dihydroxonium ion 1AC2
639 LiF lithium fluoride 1ΣC∞v
640 LiCl lithium chloride 1ΣC∞v
641 LiCl- lithium chloride anion 2ΣC∞v
642 LiCl+ lithium chloride cation 2ΠC∞v
643 NaF sodium fluoride 1ΣC∞v
644 NaF- sodium fluoride anion 2ΣC∞v
645 NaF+ sodium fluoride cation 2ΣC∞v
646 NaCl Sodium Chloride 1ΣC∞v
647 NaCl- sodium chloride anion 2ΣC∞v
648 NaCl+ sodium chloride cation 2ΠC∞v
649 LiBr Lithium Bromide 1ΣC∞v
650 LiBr- lithium bromide anion 2ΣC∞v
651 LiBr+ lithium bromide cation 2ΠC∞v
652 NaBr Sodium Bromide 1ΣC∞v
653 NaBr- sodium bromide anion 2ΣC∞v
654 NaBr+ sodium bromide cation 2ΠC∞v
655 LiF- lithium fluoride anion 2ΣC∞v
656 LiF+ lithium fluoride cation 2ΠC∞v
657 BeF Beryllium monofluoride 2ΣC∞v
658 BeF- Beryllium monofluoride anion 1ΣC∞v
659 BeF+ Beryllium monofluoride cation 1ΣC∞v
660 BeCl beryllium monochloride 2ΣC∞v
661 MgF Magnesium monofluoride 2ΣC∞v
662 MgF- magnesium fluoride anion 1ΣC∞v
663 MgF+ magnesium fluoride cation 1ΣC∞v
664 MgCl magnesium monochloride 2ΣC∞v
665 MgCl- magnesium monochloride anion 1ΣC∞v
666 MgCl+ magnesium monochloride cation 1ΣC∞v
667 TiCl Titanium Monochloride 4ΣC∞v
668 ZnF Zinc monofluoride 2ΣC∞v
669 BeCl- beryllium monochloride anion 1ΣC∞v
670 BeCl+ beryllium monochloride cation 1ΣC∞v
671 BF Boron monofluoride 1ΣC∞v
672 BF- Boron monofluoride anion 2ΠC∞v
673 BF+ Boron monofluoride cation 2ΣC∞v
674 AlF Aluminum monofluoride 1Σ+C∞v
675 AlF- Aluminum monofluoride anion 2ΠC∞v
676 AlF+ Aluminum monofluoride cation 2ΣC∞v
677 BCl boron monochloride 1ΣC∞v
678 BCl- boron monochloride anion 2ΠC∞v
679 BCl+ boron monochloride cation 2ΣC∞v
680 AlCl Aluminum monochloride 1ΣC∞v
681 AlCl- aluminum monochloride anion 2ΠC∞v
682 AlCl+ aluminum monochloride cation 2ΣC∞v
683 ScF Scandium monofluoride 1ΣC∞v
684 BBr Boron monobromide 1ΣC∞v
685 GaF Gallium monofluoride 1ΣC∞v
686 GaF+ Gallium monofluoride cation 2ΣC∞v
687 AlBr Aluminum monobromide   
688 GaCl Gallium monochloride 1ΣGC∞v
689 GaCl+ Gallium monochloride cation 2ΣC∞v
690 GaBr Gallium monobromide   
691 CF Fluoromethylidyne 2ΠC∞v
692 CF- carbon monofluoride anion 1ΣC∞v
693 CF+ carbon monofluoride cation 1ΣC∞v
694 CCl- carbon monochloride anion 3ΣC∞v
695 CCl+ carbon monochloride cation 1ΣC∞v
696 SiF silicon monofluoride 2ΠC∞v
697 SiF- silicon monofluoride anion 3ΣC∞v
698 SiF+ silicon monofluoride cation 1ΣC∞v
699 SiCl Clorosilylidyne 2ΠC∞v
700 SiCl- silicon monochloride anion 3ΣC∞v
701 SiCl+ silicon monochloride cation 1ΣC∞v
702 CBr Carbon monobromide 2ΠC∞v
703 GeF Germanium monofluoride 2ΠC∞v
704 GeF+ Germanium monofluoride cation 1ΣC∞v
705 GeCl Germanium monochloride 2ΠC∞v
706 GeCl+ Germanium monochloride cation   
707 SiBr Silicon monobromide 2ΠC∞v
708 SiBr+ Silicon monobromide cation   
709 NF nitrogen fluoride 3ΣC∞v
710 NF nitrogen fluoride 1ΣC∞v
711 NF- nitrogen monofluorine anion 2ΠC∞v
712 NF+ nitrogen monofluoirde cation 2ΠC∞v
713 NCl nitrogen monochloride 3ΣC∞v
714 NCl nitrogen monochloride 1ΣC∞v
715 NCl- nitrogen monochloride anion 2ΠC∞v
716 NCl+ nitrogen monochloride cation 2ΠC∞v
717 PF phosphorus monofluoride 3ΣC∞v
718 PF phosphorus monofluoride 1ΔC∞v
719 PF- phosphorus monofluoride anion 2ΠC∞v
720 PF+ phosphorus monofluoride cation 2ΠC∞v
721 PCl phosphorus chloride 3ΣC∞v
722 PCl phosphorus chloride 1ΣC∞v
723 PCl- phosphorus monochloride anion 2ΠC∞v
724 PCl+ phosphorus monochloride cation 2ΠC∞v
725 AsF Arsenic monofluoride 3ΣC∞v
726 AsF Arsenic monofluoride 1ΔC∞v
727 NBr nitrogen monobromide 3Σ-C∞v
728 AsCl Arsenic monochloride 3ΣC∞v
729 PBr Phosphorus monobromide   
730 FO Oxygen monofluoride 2ΠC∞v
731 FO- flourine oxide anion 1ΣC∞v
732 FO+ fluorine monoxide cation 3ΣC∞v
733 ClO Monochlorine monoxide 2ΠC∞v
734 ClO- chlorine monoxide anion 1ΣC∞v
735 ClO+ chlorine monoxide cation 3ΣC∞v
736 ClO+ chlorine monoxide cation 1ΣC∞v
737 SF Monosulfur monofluoride 2ΠC∞v
738 SF- sulfur monofluoride anion 1ΣC∞v
739 SF+ sulfur monofluoride cation 3ΣC∞v
740 SF+ sulfur monofluoride cation 1ΣC∞v
741 SCl sulfur monochloride 2ΠC∞v
742 SCl- sulfur monochloride anion 1ΣC∞v
743 SCl+ sulfur monochloride cation 3ΣgC∞v
744 SCl+ sulfur monochloride cation 1ΣC∞v
745 BrO Bromine monoxide 2ΠC∞v
746 BrO- Bromine monoxide anion 1ΣC∞v
747 BrO+ Bromine monoxide cation   
748 SeF Selenium monofluoride 2ΠC∞v
749 SBr Sulfur monobromide radical   
750 SBr+ Sulfur monobromide cation   
751 SeCl Selenium monochloride 2ΠC∞v
752 SeBr Selenium monobromide   
753 BrCl Bromine monochloride 1ΣC∞v
754 F2 Fluorine diatomic 1ΣgD∞h
755 F2- flourine diatomic anion 2ΣuD∞h
756 F2+ flourine diatomic cation 2ΠgD∞h
757 ClF Chlorine monofluoride 1Σ+C∞v
758 ClF- clorine monofluoride anion 2ΣC∞v
759 ClF+ clorine monofluoride cation 2ΠC∞v
760 Cl2 Chlorine diatomic 1ΣgD∞h
761 Cl2- chlorine diatomic anion 2ΣuD∞h
762 Cl2+ chlorine diatomic cation 2ΠgD∞h
763 BrF Bromine monofluoride 1ΣC∞v
764 BrF- bromine fluoride anion 2ΣC∞v
765 BrF+ bromine fluoride cation 2ΠC∞v
766 BrCl- bromine chloride anion 2ΣC∞v
767 BrCl+ bromine chloride cation 2ΠC∞v
768 Br2 Bromine diatomic 1ΣgD∞h
769 Br2- bromine diatomic anion 2ΣuD∞h
770 Br2+ bromine diatomic cation 2ΠgD∞h
771 HCF Fluoromethylene 1A'Cs
772 HCF Fluoromethylene 3A"Cs
773 HCCl Chloromethylene 1A'Cs
774 HCCl Chloromethylene 3A"Cs
775 HSiF fluorosilylene   
776 HSiCl Chlorosilylene   
777 HSiBr monobromosilylene   
778 CHBr bromomethylene 1A'Cs
779 CHBr bromomethylene 3A"Cs
780 HOF Hypofluorous acid 1A'Cs
781 HOCl hypochlorous acid 1A'Cs
782 HOCl+ hypochlorous acid cation   
783 HOBr Hypobromous acid 1A'Cs
784 HOBr+ Hypobromous acid cation 2A"Cs
785 F2H+ Fluorine, protonated 1A'Cs
786 FHF- Hydrogen difluoride anion 1ΣgD∞h
787 ClFH+ Chlorine fluoride, F-protonated   
788 FClH+ Chlorine fluoride, Cl-protonated   
789 Cl2H+ Chlorine, protonated 1A'Cs
790 CH2Br bromomethyl radical 2A'Cs
791 CH2Br bromomethyl radical   
792 CH2F fluoromethyl radical 2ACs
793 CH2F+ fluoromethyl cation   
794 CH2Cl+ chloromethyl cation   
795 CH2Cl chloromethyl radical 2B1C2v
796 NH2F monofluoroamine 1A'Cs
797 NH2Cl chloramine 1A'Cs
798 CH3F+ methyl fluoride cation   
799 CD3F methylfluoride-d3 1A1C3v
800 CH3F Methyl fluoride 1A1C3v
801 CD3Cl methyl chloride d3 1A1C3v
802 CH3Cl Methyl chloride 1A1C3v
803 CH3Cl+ Methyl chloride cation   
804 SiH3F monofluorosilane 1A1C3v
805 SiH3Cl chlorosilane 1A1C1
806 CH3Br methyl bromide 1A1C3v
807 GeH3F monofluorogermane   
808 GeH3Cl monochlorogermane   
809 SiH3Br bromosilane 1A1C3v
810 NH3Cl+ protonated monochloroammonia   
811 CH3ClH+ methyl chloride, protonated   
812 NH4Cl Ammonium chloride   
813 LiNe+ Lithium Neon cation   
814 Ne2 Neon diatomic 1ΣgD∞h
815 Ne2+ Neon diatomic cation 2ΣuD∞h
816 Ar2 Argon diatomic 1SgD∞h
817 Ar2+ Argon diatomic cation 2ΣuD∞h
818 Li3 Lithium trimer 2B2C2v
819 Li3+ Lithium trimer cation 1A1'D3h
820 C3 carbon trimer 1ΣgD∞h
821 C3 carbon trimer 1A1C2v
822 C3+ carbon trimer cation 2ΣuD∞h
823 SiC2 Silicon dicarbide   
824 C3H3 cyclopropenyl radical 2A'Cs
825 C3H3- Propargyl anion 1A'Cs
826 C3H3+ Propargyl cation 1A1C2v
827 C3H4 cyclopropene 1A1C2v
828 CH2CCH2 allene 1A1D2d
829 CH3CCH propyne 1A'C3v
830 C3H5 Allyl radical 2A2C2v
831 C3H5 Allyl radical 2A"Cs
832 C3H5+ Allyl cation 1A1C2v
833 CH3CHCH 1-propenyl radical 2A'Cs
834 C3H6 Cyclopropane 1A1'D3h
835 CH2CHCH3 Propene 1A'Cs
836 C3H7 n-Propyl radical 2A"C1
837 C3H7+ cyclopropane, protonated   
838 CH3CHCH3 Isopropyl radical 2AC2
839 CH3CHCH3+ Isopropyl cation 1AC2
840 C3H8 Propane 1A1C2v
841 Si3H8 trisilane   
842 LiCN lithium cyanide 1ΣC*V LiCN
843 LiCN lithium cyanide 1A'Cs
844 LiCN lithium cyanide 1ΣC*V LiNC
845 NaCN Sodium Cyanide 1ΣC∞v
846 NaCN Sodium Cyanide 1ACs
847 NaCN Sodium Cyanide 1ΣC∞v
848 ZnCN Zinc monocyanide 2ΣC∞v
849 ZnNC Zinc isocyanide 2ΣC∞v
850 AlCN Aluminum monocyanide   
851 AlNC Aluminum isocyanide   
852 CN2 3H-Diazirin-3-ylidene 1A1C2v
853 CNN Diazocarbene   
854 NCN Cyanoimidogen 3ΣgD∞h
855 NCN Cyanoimidogen 1ΣgD∞h
856 N3 azide radical 2ΠgD∞h
857 N3- azide anion 1ΣGD∞h
858 N3+ azide cation 3ΣgD∞h
859 N3+ azide cation 3ΣC∞v
860 HCCN cyanomethylene 3A"Cs
861 HCCN cyanomethylene 3ΣC∞v
862 HCCN cyanomethylene   
863 HN3 hydrogen azide 1A'Cs
864 HN3+ Hydrazoic acid cation   
865 HNCNH diiminomethane 1AC2
866 CH2N2 diazirine 1A1C2v
867 CH2NN diazomethane 1A1C2v
868 NH2CN cyanamide 1A1C2v
869 HNNNH+ 1,2-Triazadienium   
870 NH2NN+ hydrazoic acid, protonated   
871 CH3CN Acetonitrile 1A1C3v
872 CH3CN- acetonitrile anion 2EC3v
873 CH3CN- acetonitrile anion 2A'Cs
874 CH3CN+ Acetonitrile cation 2A"Cs
875 CHNCH2 2H-Azirine   
876 CHNHCH 1H-Azirine   
877 H2CCNH Ethenimine   
878 H2CNCH methyleneaminomethylene   
879 HCCNH2 Ethynamine   
880 HCNCH2+ 2H-Azirine cation   
881 HNCNH2+ diiminomethane, protonated 1A'Cs
882 NCNH3+ Cyanamide, protonated 1A1C3v
883 NH2CNH+ cyanamide, cn protonated   
884 NH3CN+ cyanamide, amine protonated   
885 CH2CHNH vinylazine 2A"CS cis
886 CH2CHNH vinylazine 2A"CS trans
887 CH3CHN methylmethaniminyl radical 2A'Cs
888 CH3CHNH ethanimine 1A'CS NH down
889 C2H6N+ aziridine, protonated 1A1C2v
890 NH2CH2NH2 diaminomethane 1A1C2v
891 CH3CH2NH2 Ethylamine   
892 CH3PHCH3 dimethylphosphine 1A'Cs
893 (CH3)2NH2+ dimethylammonium cation 1A1C2v
894 CH3CH2NH3+ ethylamine, protonated 1A'Cs
895 Li2O dilithium oxide 1ΣgD∞h
896 Li2O+ dilithium oxide cation 2ΠD∞h
897 Li2S dilithium sulfide 1ΣGD∞h
898 Li2S dilithium sulfide 1A1C2v
899 Na2O disodium monoxide 1ΣgLinear
900 Na2S Sodium sulfide   
901 Na2S Sodium sulfide   
902 LiO2 Lithium dioxide   
903 NaO2 Sodium superoxide   
904 CCO Dicarbon monoxide 3ΣC∞v
905 CCO Dicarbon monoxide 1ΠC∞v
906 CNO- fulminate 1ΣC∞v
907 NCO isocyanato radical 2ΠC∞v
908 NCO- cyanate 1ΣC∞v
909 SCN thiocyanato radical 2ΠC∞v
910 BO2- Boron dioxide anion 1ΣgD∞h
911 BO2+ Boron dioxide cation 3ΣgD∞h
912 N2O Nitrous oxide 1ΣC∞v
913 N2O- Nitrous oxide anion 2A'Cs
914 N2O+ Nitrous oxide cation 2ΠC∞v
915 NNS Nitrogen sulfide 1ΣC∞v
916 PPO Phosphorus oxide phosphide 1ΣC∞v
917 CO2 Carbon dioxide 1ΣgD∞h
918 CO2- Carbon dioxide anion 2A1C2v
919 CO2+ Carbon dioxide cation 2ΠgD∞h
920 CO2+ Carbon dioxide cation 2ΠC∞v
921 OCS Carbonyl sulfide 1ΣC∞v
922 OCS+ Carbonyl sulfide cation 2ΠC∞v
923 CS2 Carbon disulfide 1ΣgD∞h
924 CS2- Carbon disulfide anion 2A1C2v
925 CS2+ Carbon disulfide cation 2ΠD∞h
926 TiO2 Titanium dioxide 1A1C2v
927 SiS2 Silicon disulfide 1ΣGD∞h
928 GeO2 Germanium dioxide 1ΣgD∞h
929 OCSe Carbonyl selenide 1ΣC∞v
930 SCSe Carbon sulfide selenide   
931 GeS2 Germanium disulfide 1ΣGD∞h
932 CSe2 Carbon diselenide 1A1D∞h
933 NO2 Nitrogen dioxide 2A1C2v
934 NO2+ Nitrogen dioxide cation 1ΣGD∞h
935 NSO sulfinyl amidogen   
936 PO2- Phosphorus dioxide anion 1A1C2v
937 PO2+ Phosphorus dioxide cation 1ΣGD∞h
938 SNO Nitrogen oxide sulfide   
939 AsO2 Aresenic dioxide 2A1C2v
940 O3 Ozone 1A1Cs
941 SO2 Sulfur dioxide 1A1C2v
942 SO2- Sulfur dioxide anion 2B1C2v
943 SO2+ Sulfur dioxide cation 2A1C2v
944 SSO Disulfur monoxide 1A'Cs
945 S3 Sulfur trimer 1A1C2v
946 S3 Sulfur trimer   
947 S3- Sulfur trimer anion 2B1C2v
948 S3+ Sulfur trimer cation 2B2C2v
949 SeO2 Selenium dioxide 1A1C2v
950 SeO2+ Selenium dioxide cation 2A1C2v
951 HCCO ketenyl radical 2ΠC∞v
952 HCCO ketenyl radical 2A"Cs
953 HCNO fulminic acid 1ΣC∞v
954 HCNO fulminic acid 1A'Cs
955 HNCS Isothiocyanic acid   
956 HSCN thiocyanic acid 1A'Cs
957 HNNO+ Nitrous oxide, N-protonated 1A'Cs
958 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
959 HCOO formate neutral radical 2A'Cs
960 HOCO Hydrocarboxyl radical 1A'cis
961 HOCO Hydrocarboxyl radical 1A'trans
962 HOCO+ Hydrocarboxyl cation 1A'Cs
963 HNO2+ nitrous acid cation 2A'Cs
964 O3H+ protonated ozone 1A'Cs
965 O3H+ protonated ozone   
966 SO2H+ protonated sulfur dioxide 1A'Cs
967 C2H2O Oxirene 1A1C2v
968 CH2CO Ketene 1A1C2v
969 CH2CS Thioketene   
970 Be(OH)2 Beryllium hydroxide   
971 Mg(OH)2 Magnesium dihydroxide 1AC2
972 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
973 NH2NO Nitrosamide 1AC1
974 H2COO Dioxymethyl radical 2A'Cs
975 H2COO+ dioxymethyl cation 2A'Cs
976 HCOOH Formic acid 1A'Cs
977 HCOOH Formic acid   
978 H2O3 Hydrogen trioxide 1AC2
979 HSSSH trisulfane 1AC2
980 HSSSH trisulfane 1A'Cs
981 NaOCH3 Sodium methoxide 1A1C3v
982 CH2BOH hydroxy(methylene)borane 1A'Cs
983 BH3CO Borane carbonyl 1A1C3v
984 CH3BO Borane, methyloxo- 1A1C3v
985 CH2COH+ ketene, protonated   
986 CH2NOH formaldoxime 1A'Cs
987 CH3NO nitrosomethane 1A'Cs
988 CHONH2 formamide 1A'Planar
989 CHONH2 formamide 1ANon-Planar
990 CNOH3 1,2-oxaziridine 1AC1
991 HOCHNH hydroxymethylimine 1A'CS H all up
992 HOCHNH hydroxymethylimine 1A'CS OH down
993 HOCHNH hydroxymethylimine 1A'CS CH up
994 CHSNH2 thioformamide   
995 NHCHSH Methanimidothioic acid   
996 CH2OOH CH2OOH radical 2AC1
997 C2H4O Ethylene oxide 1A1C2v
998 C2H4O+ ethylene oxide cation   
999 CH3CHO Acetaldehyde 1A'Cs
1000 CH3CHO+ acetaldehyde cation   
1001 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1002 C2H4S Thiirane 1A1C2v
1003 CH2CHSH Ethenethiol   
1004 CH3CHS Thioacetaldehyde 1A'C1
1005 H2CONH2+ protonated formamide 1A'Cs
1006 NH2CHOH+ Formamide, O-protonated   
1007 CH2(OH)2 methanediol 1AC2
1008 CH3SSH Hydrogen methyl disulfide   
1009 HSCH2SH Methanedithiol   
1010 C2H4OH+ ethylene oxide, protonated 1A'Cs
1011 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1012 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1013 CH3CH2O Ethoxy radical 2A'Cs
1014 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1015 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1016 NH2CH2OH aminomethanol   
1017 CH3CH2SH ethanethiol 1A'Cs
1018 CH3CH2SH ethanethiol 1AC1
1019 CH3SCH3 Dimethyl sulfide 1A1C2v
1020 CH3SCH3+ dimethyl sulfide cation   
1021 CH3SeCH3 dimethylselenide 1A1C2v
1022 CuF2 Copper difluoride 2ΠgD∞h
1023 CNF iso cyanogen fluoride 1ΣC∞v
1024 BrCN Cyanogen bromide 1ΣC∞v
1025 FBO Boron monofluoride monoxide   
1026 BeF2 Beryllium fluoride 1ΣgD∞h
1027 MgF2 Magnesium fluoride 1ΣgD∞h
1028 BeCl2 Beryllium chloride 1ΣgD∞h
1029 BeBr2 Beryllium bromide   
1030 FCO Carbonyl fluoride 2A'Cs
1031 FCO+ Carbonyl fluoride cation 1ΣC∞v
1032 ClCO carbonyl monochloride 2A'Cs
1033 BF2 Boron difluoride radical 2A1C2v
1034 FNO Nitrosyl fluoride 1A'Cs
1035 ClNO Nitrosyl chloride 1A'Cs
1036 FNS Thionitrosyl fluoride 1A'Cs
1037 FSN Thiazyl fluoride 1A'Cs
1038 OPCl Phosphorus oxychloride   
1039 BrNO Nitrosyl bromide 1A'Cs
1040 CF2 Difluoromethylene 1A1D∞h
1041 CF2 Difluoromethylene 3B1C2v
1042 CF2+ Difluoromethylene cation 2A1C2v
1043 CFCl chlorofluoromethylene 1A'Cs
1044 SiF2 Silicon difluoride 1A1C2v
1045 SiF2 Silicon difluoride 3B1C2v
1046 SiF2+ Silicon difluoride cation 2A1C2v
1047 CCl2- dichloromethylene anion 2B1C2v
1048 GeF2 Germanium difluoride 1A1C2v
1049 GeCl2 Germanium dichloride 1A1C2v
1050 CBr2 dibromomethylene 1A1C2v
1051 CBr2 dibromomethylene 3B1C2v
1052 FOO+ Fluorine dioxide cation   
1053 OClO Chlorine dioxide 2B1D∞h
1054 OClO- Chlorine dioxide anion 1A'Cs
1055 OClO+ Chlorine dioxide cation 1A1C2v
1056 ClSO Sulfur chloride oxide 2A"Cs
1057 BrOO Bromine dioxide   
1058 OBrO Bromine dioxide radical 2B1C2v
1059 NF2+ Difluoroamino cation 1A1C2v
1060 PF2 Phosphorus difluoride   
1061 PF2+ Phosphorus difluoride cation   
1062 FClO chlorosyl fluoride 1A'Cs
1063 ClOF Chlorine hypofluorite 1A'Cs
1064 SF2 sulfur difluoride 1A1C2v
1065 SF2- sulfur difluoride anion 2A'Cs
1066 SF2- sulfur difluoride anion 2ΠD∞h
1067 SF2+ sulfur difluoride cation 2B1C2v
1068 SCl2 Sulfur dichloride 1A1C2v
1069 SeF2 Selenium difluoride   
1070 BrOCl Bromine hypochlorite 1A'Cs
1071 SeCl2 Selenium Dichloride   
1072 SBr2 Sulfur dibromide   
1073 SeBr2 Selenium dibromide   
1074 BrOBr Bromine oxide 1A1C2v
1075 F3- trifluoride anion 1ΣgD∞h
1076 Cl3- trichloride anion 1ΣgD∞h
1077 Br3- tribromide anion   
1078 SFCl Sulfur chloride fluoride   
1079 HCCF Fluoroacetylene 1ΣC∞v
1080 HCCCl Chloroacetylene 1ΣC∞v
1081 HCCBr bromoacetylene 1ΣC∞v
1082 HFCO+ formyl fluoride cation 2A'Cs
1083 COHCl Formyl chloride 1A'Cs
1084 COHBr Formyl bromide 1A'Cs
1085 CHCl2 dichloromethyl radical 2B1C2v
1086 CHCl2 dichloromethyl radical 2A'Cs
1087 CHF2 difluoromethyl radical 2ACs
1088 CHF2+ difluoromethyl cation   
1089 CHFCl Chlorofluoromethyl radical   
1090 CHFCl+ Chlorofluoromethyl cation   
1091 CHCl2+ dichloromethyl cation   
1092 CHBr2 dibromomethyl radical   
1093 HOClO Chlorous acid 1AC1
1094 NHF2 difluoramine   
1095 NHCl2 dichloroamine   
1096 CH2F2 Methane, difluoro- 1A1C2v
1097 SiH2F2 difluorosilane   
1098 CH2Cl2 Methylene chloride 1A1C2v
1099 CH2BrF Methane, bromofluoro- 1A'Cs
1100 CH2BrCl Methane, bromochloro- 1A'Cs
1101 CH2Br2 dibromomethane 1A1C2v
1102 SiH2Cl2 dichlorosilane 1A1C2v
1103 CH3MgBr Methyl Magnesium Bromide   
1104 CH2CHF Ethene, fluoro- 1A'Cs
1105 CH2FOH fluoromethanol   
1106 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1107 CHClCH3 1-chloroethyl radical 2AC1
1108 C2H5Br Ethyl bromide 1A'Cs
1109 KrF2 Krypton difluoride 1ΣGD∞h
1110 B4H10 Tetraborane(10) 1A1C2v
1111 C4 Carbon tetramer 3ΣgD∞h
1112 C4 Carbon tetramer   
1113 C4+ Carbon tetramer cation 2ΠgD∞h
1114 C4H2 Diacetylene 1ΣgD∞h
1115 C4H2+ diacetlyene cation 2ΠgD∞h
1116 C4H4 cyclobutadiene 1AgD2h
1117 C4H4 Tetrahedrane   
1118 CHCCH2CH3 1-Butyne 1A'Cs
1119 CH2CHCH2CH3 1-Butene 1AC1
1120 CH3CH2CH2CH3 Butane 1AgAnti
1121 CH3CH2CH2CH3 Butane 1AGauche
1122 Li3N trilithium nitride 1A'D3h
1123 Li3N trilithium nitride 1A1C3v
1124 C2N2 Cyanogen 1ΣgD∞h
1125 P4 Phosphorus tetramer 1A1Td
1126 As4 Arsenic tetramer 1A1Td
1127 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1128 H2CNCN cyanamide, methylene   
1129 HNCCNH Ethenediimine   
1130 C3H3N+ acrylonitrile cation 2A"Cs
1131 CH3N3 methyl azide 1A'Cs
1132 NH2CCNH2 Diaminoacetylene 1AC2
1133 NH2CH2CN Aminoacetonitrile 1A'Cs
1134 CH3NHN2+ methyl azide, protonated 1AC1
1135 C2H5CN ethyl cyanide 1A'Cs
1136 CH5N3 Guanidine 1AC1
1137 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1138 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1139 H2NCHCHNH2 diaminoethylene   
1140 CH6N3+ guanidinium 1A1'D3h
1141 CH6N3+ guanidinium 1A1D3
1142 CH7N3 triaminomethane   
1143 C4H8 cyclobutane 1A1D2d
1144 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1145 P(CH3)3 trimethylphosphine 1A1C3v
1146 N(SiH3)3 trisilylamine   
1147 (CH3)3NH+ protonated trimethyl amine   
1148 C3H7NH3+ n-propylamine, protonated 1A'Cs
1149 Na2O2 disodium dioxide   
1150 C3O Tricarbon monoxide 1ΣC∞v
1151 ONNO NO dimer 1Agtrans C2H
1152 ONNO NO dimer 1A1cis C2V
1153 S2N2 Disulfur dinitride 1AGD2h
1154 CS3-- Carbonotrithioate   
1155 NO3- nitrate anion 1A1'D3h
1156 NO3+ nitrogen trioxide cation 1A1C2v
1157 SO3 Sulfur trioxide 1A1'D3h
1158 SO3-- Sulfate dianion   
1159 S4 Sulfur tetramer   
1160 S4 Sulfur tetramer   
1161 S4 Sulfur tetramer   
1162 HNO3 Nitric acid 1A'Cs
1163 NH2NO2 nitramide 1A'Cs
1164 C3H2O Propadienal   
1165 C3H2O Propadienal   
1166 C2H2O2 Ethanedial 1AgC2h
1167 H2CO3 Carbonic acid 1A1C2v
1168 H2NO3+ Nitric Acid, Protonated 1A1C2v
1169 CH3NCO methylisocyante   
1170 HOCH2CN cyanomethanol   
1171 CH3NO2 Methane, nitro- 1A'Cs
1172 NH2COOH Carbamic acid 1A'Cs
1173 NH2COOH Carbamic acid 1AC1
1174 H3AlO3 Aluminum hydroxide   
1175 H3CO3+ carbonic acid, protonated 1A'C3h
1176 CH2CHCHO Acrolein 1A'Cs
1177 CH2CHCHO Acrolein   
1178 NH2CONH2 Urea 1AC2
1179 NH2CONH2 Urea 1A'Cs
1180 NH2CONH2 Urea 1A1C2v
1181 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1182 NH3COOH+ protonated Carbamic acid 1A'Cs
1183 CH3COCH2 Acetonyl radical 2A"Cs
1184 CH2C(OH)NH2 1-amino vinyl alchohol   
1185 CH3C(OH)=NH Ethaninidic acid   
1186 CH3CHNOH Acetaldoxime 1A'CS cis
1187 HCONHCH3 N-methylformamide 1A'CS cis
1188 HCONHCH3 N-methylformamide 1A'CS trans
1189 CH3CSNH2 Ethanethioamide   
1190 CH5N2O+ urea, N-protonated 1A'Cs
1191 H2NCOHNH2+ urea, protonated 1A'Cs
1192 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1193 C3H5OH Cyclopropanol 1AC1
1194 C3H6O 2-Propen-1-ol 1AC1
1195 C3H6O Acetone enol 1A'Cs
1196 C3H6O Oxetane 1A1C2v
1197 C3H6O Oxetane 1A'Cs
1198 CH3CH2CHO Propanal 1A'Cs
1199 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1200 C3H7OH 1-Propanol   
1201 Li2F2 Lithium fluoride dimer   
1202 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1203 FNO2 Nitryl fluoride 1A1C2v
1204 FONO Nitrosyl hypofluorite 1A'CS cis
1205 BrONO Bromine nitrite 1A'CS trans
1206 CF2O Carbonic difluoride 1A1C2v
1207 CF2O+ Carbonic difluoride cation   
1208 COFCl Carbonic chloride fluoride 1A'Cs
1209 Cl2CS Thiophosgene 1A1C2v
1210 COBr2 Carbonic dibromide 1A1C2v
1211 BF3 Borane, trifluoro- 1A'D3h
1212 BF3- Borane, trifluoro- anion 2A1C3v
1213 BF3+ boron trifluoride cation 2B2C2v
1214 BF3+ boron trifluoride cation   
1215 AlF3 Aluminum trifluoride 1A1'D3h
1216 BClF2 Chlorodifluoroborane   
1217 BCl3 Borane, trichloro- 1A1'D3h
1218 BCl3+ Boron Trichloride cation   
1219 GaF3 Gallium trifluoride 1A1'D3h
1220 GaCl3 Gallium trichloride 1A1'D3h
1221 BBr3 Boron tribromide 1A1'D3h
1222 CF3- Trifluoromethyl anion 1A1C3v
1223 CF3+ Trifluoromethyl cation 1A1'D3h
1224 CF2Cl difluorochloromethyl radical   
1225 SiF3 Silicon trifluoride radical 2A1C3v
1226 SiF3+ Silicon trifluoride cation 1A1'D3h
1227 CFCl2 dichlorofluoromethyl radical   
1228 CBr3 tribromomethyl radical   
1229 FOOF Perfluoroperoxide 1AC2
1230 ClO2F Chloryl fluoride 1A'Cs
1231 F2SO Thionyl Fluoride 1A'Cs
1232 SSCl2 Thiothionyl chloride   
1233 NF3 Nitrogen trifluoride 1A1C3v
1234 NF3- Nitrogen trifluoride anion 2A1C3v
1235 NF3- Nitrogen trifluoride anion 2ACs
1236 NF3+ Nitrogen trifluoride cation 2A1C3v
1237 NCl3 nitrogen trichloride 1A1C3v
1238 AsF3 Arsenic trifluoride 1A1C3v
1239 AsCl3 Arsenous trichloride 1A1C3v
1240 NBr3 Nitrogen Tribromide 1A1C3v
1241 PBr3 Phosphorus tribromide 1A1C3v
1242 SF3 Sulfur trifluoride 2A'Cs
1243 ClF3 Chlorine trifluoride 1A1'D3h
1244 ClF3 Chlorine trifluoride 1A1C2v
1245 HClO3 Chloric Acid 1A'Cs
1246 HClO3 Chloric Acid 1AC1
1247 CHF3 Methane, trifluoro- 1A1C3v
1248 SiHF3 trifluorosilane   
1249 CHBrF2 Methane, bromodifluoro- 1A'Cs
1250 CHFClBr fluorochlorobromomethane 1AC1
1251 CHBrCl2 Methane, bromodichloro- 1A'Cs
1252 CHBr2F dibromofluoromethane   
1253 CHClBr2 Methane, dibromochloro- 1A'Cs
1254 NF3H+ protonated nitrogen trifluoride 1A1C3v
1255 AsF3H+ Arsenic trifluoride, protonated   
1256 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1257 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1258 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1259 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1260 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1261 C2H4F2 1,2-difluoroethane 1AgC2H anti
1262 C2H4F2 1,2-difluoroethane 1AC2 gauche
1263 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1264 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1265 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1266 CH2BrCH2Cl 1-bromo-2-chloroethane   
1267 CH2BrCH2Cl 1-bromo-2-chloroethane   
1268 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1269 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1270 CH2CHCH2F Allyl Fluoride   
1271 CH2CHCH2F Allyl Fluoride   
1272 CH3CHCHF trans-1-Fluoro-1-propene   
1273 CH2FCH2OH 2-fluoroethanol   
1274 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1275 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1276 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1277 CH2FCH2CH3 1-Fluoropropane   
1278 CH3CHFCH3 2-Fluoropropane 1A'Cs
1279 B5H9 pentaborane9   
1280 C5H4 pentatetraene   
1281 C5H6 Propellane 1A1D3h
1282 C5H7 cyclopentenyl radical 2A2C2v
1283 C5H8 Bicyclo[1.1.1]pentane   
1284 C5H8 Ethenylcyclopropane 1A'Cs
1285 C3H3N2 imidazolyl radical 2B1C2v
1286 C3H3N2- imidizolyl anion 1A1C2v
1287 C4H4N pyrrolide radical 2A2C2v
1288 C4H4N- pyrrolide anion 1A1C2v
1289 C3H4N2 1H-Imidazole 1A'Cs
1290 C3H4N2 2H-Imidazole 1A1C2v
1291 C3H4N2 4H-Imidazole 1A'Cs
1292 C4H5N Pyrrole 1A1C2v
1293 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1294 C4H6N+ pyrrole, beta-protonated 1A'Cs
1295 C4H6N+ pyrrole, protonated 1A1C2v
1296 NC4H12+ tetramethyl ammonium cation 1A1Td
1297 C3O2 Carbon suboxide 1ΣGD∞h
1298 C3O2+ Carbon suboxide cation 2ΠUD∞h
1299 B2O3 diboron trioxide   
1300 B2O3 diboron trioxide   
1301 MgCO3 Magnesium Carbonate 1A1C2v
1302 BeCO3 Beryllium Carbonate 1A1C2v
1303 ONONO Nitrosyl nitrite 1A1C2v
1304 HOONO2 peroxy nitric acid 1AC1
1305 C3H2O2 Propiolic acid 1A'Cs
1306 CHOOCHO diformyl ether   
1307 C3H3NS Thiazole   
1308 CH3COCCH 3-butyn-2-one 1A'Cs
1309 C4H4Se selenophene   
1310 C2H4O3 1,2,3-trioxolane 1A'Cs
1311 HOCH2COOH Hydroxyacetic acid 1ACs
1312 CH2CHSCHCH2 Divinyl sulfide   
1313 HCOOC2H5 Ethyl formate 1A'Cs
1314 C2H6O2S Dimethyl sulfone 1A1C2v
1315 C4H8S Thiophene, tetrahydro- 1AC1
1316 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1317 BrONO2 Bromine nitrate 1A'Cs
1318 SO2F2 Sulfuryl fluoride 1A1C2v
1319 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1320 CF2Cl2 difluorodichloromethane 1A1C2v
1321 TiF4 Titanium tetrafluoride 1A1Td
1322 CF3Br Bromotrifluoromethane 1A1C3v
1323 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1324 CBrCl2F bromodichlorofluoromethane   
1325 GeCl4 Germanium Tetrachloride 1A1Td
1326 CBr2ClF dibromochlorofluoromethane   
1327 CBr2Cl2 dibromodichloromethane 1A1C2v
1328 CBr3Cl tribromochloromethane 1A1C3v
1329 GeBr4 Germanium tetrabromide   
1330 SF4 Sulfur tetrafluoride 1A1C2v
1331 SeF4 Selenium tetrafluoride   
1332 SCl4 Sulfur tetrachloride   
1333 CF3OH trifluoromethanol 1A'Cs
1334 CH2ClCCCl 1,3-dichloropropyne   
1335 CHCl2CCH 3,3-dichloropropyne   
1336 CHCl2CHO dichloroacetaldehyde   
1337 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1338 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1339 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1340 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1341 CH2FCH2CH2F 1,3-difluoropropane   
1342 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1343 C2H2N2O Furazan   
1344 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1345 NH3BF3 Amminetrifluoroboron 1A1C3v
1346 C6H2 hexatriyne 1ΣgD∞h
1347 C6H5- phenyl anion 1A1C2v
1348 C6H6 Prismane   
1349 C6H6 Benzene 1A1gD6h
1350 C6H6 Benzvalene 1A1C2v
1351 C6H6 Dewar Benzene   
1352 C6H6 Trimethylenecycopropane 1A'D3h
1353 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1354 C4H2N2 Fumaronitrile 1AgC2h
1355 Na2CO3 Sodium Carbonate 1A1C2v
1356 N2O4 Dinitrogen tetroxide 1AgD2d
1357 C3H2O3 vinylene carbonate   
1358 C2H4CO3 Ethylene carbonate 1A1C2v
1359 C2H4CO3 Ethylene carbonate 1AC2
1360 C5H6O 2H-Pyran   
1361 C5H6O Pentadienal   
1362 C4H6O2 γ–Butyrolactone 1AC1
1363 C3H6O3 1,3,5-Trioxane 1A1C1
1364 C5H10O 2-methylbutyraldehyde 1AC1
1365 C4F2 difluorobutadiyne   
1366 C2ClF3 Ethene, chlorotrifluoro-   
1367 CF2CCl2 difluorodichloroethylene 1A1C2v
1368 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1369 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1370 SiF5- silicon pentafluoride anion   
1371 SF5 Sulfur pentafluoride 2A1C4v
1372 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1373 C7H7+ cycloheptatrienyl cation 1A1'D7h
1374 CH(CN)3 tricyanomethane   
1375 C7H10 Norbornene   
1376 F2CCCF2 tetrafluoroallene   
1377 CF3COO- trifluoro acetate anion 1A'Cs
1378 SF6 Sulfur Hexafluoride 1A1GOh
1379 SF5Cl sulfur chloropentafluoride 1A1C4v
1380 S4N4 Tetrasulfur tetranitride   
1381 C6H5CHO benzaldehyde 1A'Cs
1382 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1383 C2Cl6 hexachloroethane 1A1gD3d
1384 C6H5NO nitrosobenzene 1A'Cs
1385 C10H8 naphthalene 1AgD2h
1386 B12H12-- Dodecahydrododecaborate(2-)   

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 D2 Deuterium diatomic d2  
5 HD Deuterium hydride hd  
6 He- Helium atom anion he-  
7 HeH Helium hydride heh  
8 Na+ Sodium atom cation na+  
9 K Potassium atom k  
10 K- Potassium atom anion k-  
11 K+ Potassium atom cation k+  
12 Cu Copper atom cu  
13 Cu- Copper atom anion cu-  
14 Cu+ Copper atom cation cu+  
15 KH Potassium hydride kh  
16 KH+ Potassium hydrogen cation kh+  
17 Ca Calcium atom ca  
18 Ca- Calcium atom anion ca-  
19 Ca+ Calcium atom cation ca+  
20 Zn Zinc atom zn  
21 Zn- Zinc atom anion zn-  
22 Zn+ Zinc atom cation zn+  
23 CaH Calcium monohydride cah  
24 CaH+ Calcium monohydride cation cah+  
25 ZnH Zinc monohydride znh  
26 CaH2 Calcium Hydride cah2  
27 ZnH2 Zinc hydride znh2  
28 AlH aluminum monohydride alh  
29 BH2 boron dihydride bh2  
30 AlH2 aluminum dihydride alh2  
31 AlH4- Aluminum tetrahydride anion alh4-  
32 Ti Titanium atom ti  
33 Ti- Titanium atom anion ti-  
34 Ti+ Titanium atom cation ti+  
35 Sn Tin atom sn  
36 Sn+ Tin cation sn+  
37 SiH2 silicon dihydride sih2  
38 SiH2- silicon dihydride anion sih2-  
39 SiH4+ Silane cation sih4+  
40 SnH4 Stannane snh4  
41 Sb Antimony atom sb  
42 NH Imidogen nh  
43 SbH Antimony monohydride sbh  
44 ND2 Amidogen-d2 nd2  
45 PH2 Phosphino radical ph2  
46 ND3 Ammonia-d3 nd3  
47 SbH3 Stibine sbh3  
48 Cr Chromium atom cr  
49 Te Tellurium atom te  
50 Te+ Tellurium atom cation te+  
51 DO Hydroxyl-d od  
52 DS Mercapto-d ds  
53 CrH Chromium hydride crh  
54 TeH Telluryl radical teh  
55 D2O Deuterium oxide d2o  
56 D2S Hydrogen sulfide-d2 d2s  
57 H2Te Hydrogen Telluride h2te  
58 Mn Manganese atom mn  
59 I Iodine atom iodine  
60 I- Iodine atom anion iodine-  
61 I+ Iodine atom cation iodine+  
62 DCl Hydrochloric acid-d dcl  
63 HI Hydrogen iodide hi  
64 HI+ Hydrogen iodide cation hi+  
65 H2F+ dihydrogen fluoride cation h2f+  
66 H2I+ Iodonium h2i+  
67 Fe Iron atom fe  
68 Xe Xenon atom xe  
69 XeH+ Xenon, protonated xeh+  
70 Co Cobalt atom cobalt  
71 Ni Nickel atom ni  
72 Li2+ lithium diatomic cation li2+  
73 LiK Lithium Potassium lik  
74 NaK Sodium Potassium nak  
75 NaK+ Sodium Potassium diatomic cation nak+  
76 K2 Potassium diatomic k2  
77 Cu2 Copper diatomic cu2  
78 Ca2 Calcium diatomic ca2  
79 CaC Calcium monocarbide cac  
80 SiC- silicon monocarbide anion sic-  
81 Si2 Silicon diatomic si2  
82 ZnCH2 Zinc methylene znch2  
83 CuCH3 monomethyl copper cuch3  
84 ZnCH3 Zinc monomethyl znch3  
85 CH3SiH3 methyl silane ch3sih3  
86 CP Carbon monophosphide cp  
87 SiN Silicon nitride sin  
88 TiN Titanium mononitride tin  
89 SbN Antimony nitride sbn  
90 HNC hydrogen isocyanide hnc  
91 HCP Phosphaethyne hcp  
92 NNH Dinitrogen monohydride nnh  
93 HPO Hydrogen phosphorus oxide hpo  
94 HPO+ Hydrogen phosphorus oxide cation hpo+  
95 P2H4 Diphosphine p2h4  
96 CH3PH2 Methyl phosphine ch3ph2  
97 LiO- lithium oxide anion lio-  
98 NaO- sodium oxide anion nao-  
99 NaO+ sodium oxide cation nao+  
100 KO Potassium monoxide ko  
101 KO+ Potassium monoxide cation ko+  
102 CuO Copper Monoxide cuo  
103 MgO- magnesium oxide anion mgo-  
104 CaO Calcium monoxide cao  
105 CaS Calcium sulfide cas  
106 AlO Aluminum monoxide alo  
107 BS boron sulfide bs  
108 AlS Aluminum sulfide als  
109 CS carbon monosulfide cs  
110 CSe+ Carbon monoselenide cation cse+  
111 S2- sulfur diatomic anion s2-  
112 SeS Selenium monosulfide ses  
113 TeO Tellurium monoxide teo  
114 Se2- selenium diatomic anion se2-  
115 Se2+ selenium diatomic cation se2+  
116 Te2 Tellurium diatomic te2  
117 NaOH sodium hydroxide naoh  
118 KOH Potassium hydroxide koh  
119 MgOH magnesium hydroxide mgoh  
120 CaOH Calcium monohydroxide caoh  
121 HCS Thioformyl radical hcs  
122 CH3O Methoxy radical ch3o  
123 CH3S thiomethoxy ch3s  
124 CH3SeH Methane selenol ch3seh  
125 KF Potassium Fluoride kf  
126 KCl Potassium Chloride kcl  
127 CuF Copper monofluoride cuf  
128 CuCl Copper monochloride cucl  
129 KBr Potassium Bromide kbr  
130 LiI Lithium Iodide lii  
131 NaI Sodium Iodide nai  
132 KI Potassium Iodide ki  
133 CaF Calcium monofluoride caf  
134 CaCl calcium monochloride cacl  
135 ZnF- Zinc monofluoride anion znf-  
136 ZnF+ Zinc monofluoride cation znf+  
137 ZnCl Zinc monochloride zncl  
138 CaBr Calcium monobromide cabr  
139 AlI Aluminum monoiodide ali  
140 CF- carbon monofluoride anion cf-  
141 CCl carbon monochloride ccl  
142 SbF Antimony monofluoride sbf  
143 SbCl Antimony monochloride sbcl  
144 IO Iodine monoxide io  
145 IF Iodine monofluoride if  
146 ICl Iodine monochloride icl  
147 IBr Iodine monobromide ibr  
148 I2 Iodine diatomic i2  
149 I2+ Iodine diatomic cation i2+  
150 DOCl Hypochlorous acid-d docl  
151 HOI Hypoiodous acid hoi  
152 FHF Hydrogen difluoride fhf  
153 H2F2 Hydrogen fluoride dimer h2f2  
154 CH3I methyl iodide ch3i  
155 SiH3I Silyl Iodide sih3i  
156 C3H3 Propargyl radical propargyl  
157 C3H3+ cyclopropenyl cation cpr+  
158 Zn(CH3)2 dimethyl zinc dmz  
159 SiH2(CH3)2 dimethylsilane dms  
160 KCN Potassium cyanide kcn  
161 CuCN Copper cyanide cucn  
162 HCNN diazomethyl radical hcnn  
163 CH3NC methyl isocyanide ch3nc  
164 NHCHNH2 aminomethanimine cn2h4  
165 C2H5N Aziridine c2h5n  
166 CH2CHNH2 aminoethene aminoethene  
167 CH2NCH3 N-methylmethanimine nmm  
168 NH2BHNH2 diaminoborane nh2bhnh2  
169 C2H5NH+ Protonated Aziridine c2h5nh+  
170 CH3NHCH3 Dimethylamine ch3nhch3  
171 NH2CH2NH3+ diaminoethane, protonated pdam  
172 SCN- thiocyanide anion scn-  
173 BO2 Boron dioxide bo2  
174 SiO2 silicon dioxide sio2  
175 SCTe Carbon sulfide Telluride scte  
176 NO2- Nitrogen dioxide anion no2-  
177 PO2 Phosphorus dioxide po2  
178 O3- Ozone anion o3-  
179 O3+ Ozone cation o3+  
180 TeO2 Tellurium Dioxide teo2  
181 CS2H+ Carbon disulfide, protonated cs2h+  
182 HNCO Isocyanic acid hnco  
183 HOCN cyanic acid hocn  
184 HCO2- formate anion hco2-  
185 HNNO nitrosoazane hnno  
186 HNO2 Nitrous acid hno2  
187 CH2CO+ Ketene cation ch2co+  
188 HCCOH ethynol hccoh  
189 CH2O2 Dioxirane diox  
190 CH2CHO Vinyloxy radical ch2cho  
191 CH3CO Acetyl radical ch3co  
192 CH3CO- Acetyl anion ch3co-  
193 CH3CO+ acetyl cation ch3co+  
194 CH3OO methylperoxy radical ch3oo  
195 CH3OO- methylperoxy anion ch3oo-  
196 CH3OO+ methylperoxy cation ch3oo+  
197 CH2CHOH ethenol ch2choh  
198 NH3CHO+ Formamide, N-Protonated nh3cho+  
199 CH3OOH Methyl peroxide ch3ooh  
200 H2OH2CO water formaldehyde dimer h2oh2co  
201 CH3OCH2 methoxymethyl radical ch3och2  
202 CH3CH2OH Ethanol etoh  
203 CH3OCH3 Dimethyl ether meome  
204 CH3OHH2O methanol water dimer ch3ohh2o  
205 H2OCH3OH water methanol dimer h2och3oh  
206 ZnF2 Zinc difluoride znf2  
207 FCN Cyanogen fluoride fcn  
208 ClCN chlorocyanogen clcn  
209 ICN Cyanogen iodide icn  
210 MgCl2 Magnesium dichloride mgcl2  
211 CaCl2 Calcium Chloride cacl2  
212 ZnCl2 Zinc dichloride zncl2  
213 CaBr2 Calcium dibromide cabr2  
214 CaF2 Calcium difluoride caf2  
215 INO Nitrosyl iodide ino  
216 CF2- Difluoromethylene anion cf2-  
217 CCl2 dichloromethylene ccl2  
218 CCl2+ dichloromethylene cation ccl2+  
219 SiCl2 Dichlorosilylene sicl2  
220 FOO Dioxygen monofluoride radical foo  
221 ClOO chloroperoxy radical cloo  
222 ClOO+ chloroperoxy cation cloo+  
223 ClS2 Sulfur chloride cls2  
224 NF2 Difluoroamino radical nf2  
225 F2O Difluorine monoxide f2o  
226 Cl2O Dichlorine monoxide cl2o  
227 I3- triiodide i3-  
228 HCCF+ fluoroacetylene cation hccf+  
229 HFCO formyl fluoride hfco  
230 BHF2 Difluoroborane bhf2  
231 BHCl2 Borane, dichloro- bhcl2  
232 CH2FCl fluorochloromethane ch2fcl  
233 CH2FI fluoroiodomethane ch2fi  
234 CH2ClI chloroiodomethane ch2cli  
235 CH2BrI bromoiodomethane ch2bri  
236 CH2I2 Diiodomethane ch2i2  
237 CH2CHF+ fluoroethene cation ch2chf+  
238 C2H3Cl Ethene, chloro- ch2chcl  
239 C2H3Br vinyl bromide c2h3br  
240 C2H3I Vinyl iodide c2h3i  
241 CH3OCl methyl hypochlorite ch3ocl  
242 C2H5F fluoroethane c2h5f  
243 CH3CH2Cl Ethyl chloride c2h5cl  
244 CH3SiFH2 fluoromethylsilane ch3sifh2  
245 C2H5I Ethyl iodide c2h5i  
246 XeF2 Xenon difluoride xef2  
247 C2H3CCH 1-Buten-3-yne c2h3cch  
248 H2CCCCH2 Butatriene h2cccch2  
249 C4H6 1-Methylcyclopropene c3100047  
250 C4H6 Cyclobutene c822355  
251 C4H6 Methylenecyclopropane c6142730  
252 CH2CCHCH3 1,2-Butadiene butad12  
253 CH2CHCHCH2 1,3-Butadiene c106990  
254 CH3CCCH3 2-Butyne c503173  
255 CH3CHCHCH2 methylallyl radical c4h7  
256 C4H8 methylcyclopropane mcp  
257 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
258 CH3CHCHCH3 2-Butene, (E)- bute2e  
259 CH3CHCHCH3 2-Butene, (Z)- bute2z  
260 B(CH3)3 trimethylborane bme3  
261 Al(CH3)3 trimethyl aluminum tma  
262 C(CH3)3 Tert-butyl radical tbutyl  
263 CH2CH(CH3)2 Isobutyl radical isobutyl  
264 CH3CHCH2CH3 2-Butyl radical butyl2  
265 CH3CH(CH3)CH3 Isobutane isobutane  
266 SiH(CH3)3 trimethylsilane trimsi  
267 C2N2+ Cyanogen cation c2n2+  
268 HCCCN Cyanoacetylene hcccn  
269 C3H3N acrylonitrile ch2chcn  
270 C3H7N Cyclopropylamine cpram  
271 C3H7N Azetidine azet  
272 C2H8N2 Ethylenediamine ethdiam  
273 CH3NHNHCH3 dimethyl hydrazine dmh  
274 CH3CH(NH2)CH3 2-Propanamine pram2  
275 N(CH3)3 Trimethylamine trimeam  
276 As(CH3)3 trimethyl arsine tmas  
277 Li2O2 dilithium dioxide li2o2  
278 K2O2 dipotassium dioxide k2o2  
279 B2O2 Diboron dioxide b2o2  
280 CO3 Carbon trioxide co3  
281 CO3-- carbonate co3--  
282 NO3 Nitrogen trioxide no3  
283 SO3- Sulfur trioxide anion so3-  
284 SO3+ Sulfur trioxide cation so3+  
285 SeO3 selenium trioxide seo3  
286 TeO3 Tellurium trioxide teo3  
287 HCO3- bicarbonate anion hco3-  
288 HSO3 Hydroxysulfonyl radical hso3  
289 C2H2CO cyclopropenone c2h2co  
290 HCCCHO 2-propynal hcccho  
291 C2H2O2+ Ethanedial cation c2h2o2+  
292 H2CS3 thiocarbonic acid h2cs3  
293 H2SO3 Sulfurous acid h2so3  
294 C2H3NO Nitrosoethylene c2h3no  
295 CH3COO- acetate anion ch3coo-  
296 CH3ONO Methyl nitrite ch3ono  
297 H3BO3 Boric acid h3bo3  
298 C3H4O 2-Propyn-1-ol c107197  
299 C3H4O allenol c9000071  
300 C3H4O Cyclopropanone cpone  
301 C3H4O Methylketene c6004440  
302 NH2CONH2+ Urea cation urea+  
303 NH2CSNH2 Thiourea thiourea  
304 C2H4O2 1,3-dioxetane c2h4o2  
305 CH3COOH Acetic acid ch3cooh  
306 CH3OCHO methyl formate ch3ocho  
307 CHOCH2OH hydroxy acetaldehyde haa  
308 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
309 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
310 HCOOHH2O Formic acid water dimer hcoohh2o  
311 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
312 CH3CONH2 Acetamide acetamide  
313 C2H5OO ethylperoxy radical c2h5oo  
314 C3H6O Propylene oxide prox  
315 CH3COCH3 Acetone acetone  
316 CH3COCH3- acetone anion ch3coch3-  
317 C3H6S Thietane thietane  
318 C3H6S Thiirane, methyl- methiirane  
319 CH3CSCH3 Thioacetone ch3csch3  
320 C2H6O2 1,2-Ethanediol ethdiol  
321 CH3OOCH3 dimethylperoxide dmp  
322 CH3SOCH3 Dimethyl sulfoxide dmso  
323 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
324 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
325 CH3COHCH3+ acetone, protonated acetoneh+  
326 CH3CHOHCH3 Isopropyl alcohol isoproh  
327 CH3OC2H5 Ethane, methoxy- etome  
328 C3H7SH 1-Propanethiol prsh  
329 CH3CHSHCH3 2-Propanethiol isoprsh  
330 CH3SCH2CH3 Ethane, (methylthio)- etsme  
331 H2OCH3OCH3 water dimethylether dimer h2och3och3  
332 Na2F2 Sodium Fluoride Dimer na2f2  
333 Na2Cl2 Disodium dichloride na2cl2  
334 C2F2 difluoroacetylene c2f2  
335 C2Cl2 dichloroacetylene c2cl2  
336 ClNO2 Nitryl chloride clno2  
337 ClONO chlorine nitrite clono  
338 N2F2 (Z)-Difluorodiazene n2f2_z  
339 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
340 CCl2O Phosgene cl2co  
341 AlF2Cl Aluminum chloride difluoride alclf2  
342 ScF3 Scandium trifluoride ScF3  
343 AlFCl2 Aluminum dichloride fluoride alcl2f  
344 AlCl3 Aluminum trichloride alcl3  
345 AlBr3 Aluminum Bromide albr3  
346 ClO3 Chlorine trioxide clo3  
347 ClO3- chlorate anion clo3-  
348 BrO3- Bromate anion bro3-  
349 CF3 Trifluoromethyl radical cf3  
350 CCl3 Trichloromethyl radical ccl3  
351 CCl3- Trichloromethyl anion ccl3-  
352 CCl3+ Trichloromethyl cation ccl3+  
353 SiCl3 trichlorosilyl radical sicl3  
354 SiCl3+ trichlorosilyl cation sicl3+  
355 ClOOCl Dichlorine dioxide cloocl  
356 FSSF Difluorodisulfane fssf  
357 S2F2 Thio-thionyl fluoride s2f2  
358 SOCl2 thionyl chloride socl2  
359 SeOCl2 selenium oxychloride seocl2  
360 PF3 Phosphorus trifluoride pf3  
361 PCl3 Phosphorus trichloride pcl3  
362 SbF3 Antimony Trifluoride sbf3  
363 SbCl3 Antimony Trichloride sbcl3  
364 AsBr3 Arsenic tribromide asbr3  
365 NI3 Nitrogen triiodide ni3  
366 PI3 Phosphorus triiodide pi3  
367 ClSSCl Disulfur dichloride s2cl2  
368 BrF3 Bromine trifluoride brf3  
369 IF3 iodone trifluoride if3  
370 CHF2Cl difluorochloromethane chf2cl  
371 CHFCl2 fluorodichloromethane chfcl2  
372 CDCl3 trichloromethane-d cdcl3  
373 CHCl3 Chloroform chcl3  
374 SiHCl3 Trichlorosilane sihcl3  
375 CHF2I difluoroiodomethane chf2i  
376 CHFClI fluorochloroiodomethane chfcli  
377 CHCl2I dichloroiodomethane chcl2i  
378 CHBr3 bromoform chbr3  
379 CHI3 Iodoform chi3  
380 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
381 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
382 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
383 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
384 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
385 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
386 C2H2Br2 1,1-dibromoethene c2h2br2  
387 CH2FCHO Fluoroacetaldehyde ch2fcho  
388 CH3COF Acetyl fluoride ch3cof  
389 CH2ClCHO chloroacetaldehyde ch2clcho  
390 CH3COCl Acetyl Chloride ch3cocl  
391 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
392 CH2ClCH2Cl Ethane, 1,2-dichloro- ch2clch2cl  
393 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
394 CH2CFCH3 2-fluoropropene 2fpro  
395 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
396 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
397 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
398 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
399 CH3CHClCH3 Propane, 2-chloro- prcl2  
400 CH3CH2CH2Br n-propyl bromide prbr  
401 CH3CHBrCH3 i-propyl bromide iprbr  
402 C3H9O+ trimethyl oxonium cation c3h9o+  
403 C5H5 cyclopentadienyl radical c5h5  
404 C5H5- cylopentadienyl anion c5h5-  
405 C5H6 1,3-Cyclopentadiene c542927  
406 C5H6 1-Buten-3-yne, 2-methyl- c78808  
407 C5H6 3-Penten-1-yne, (E)- c2004695  
408 C5H6 3-Penten-1-yne, (Z)- c1574409  
409 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
410 C5H6 Cyclopropylacetylene c6746947  
411 C5H7 1,3-pentadienyl radical pdyl  
412 C5H8 1,2-Butadiene, 3-methyl- c598254  
413 C5H8 1,2-Pentadiene c591957  
414 C5H8 1,3-Butadiene, 2-methyl- c78795  
415 C5H8 1,3-Pentadiene, (E)- c2004708  
416 C5H8 1,3-Pentadiene, (Z)- c1574410  
417 C5H8 1,4-Pentadiene c591935  
418 C5H8 1-pentyne a1pentyne  
419 C5H8 2,3-Pentadiene c591968  
420 C5H8 Cyclobutane, methylene- c1120565  
421 C5H8 Cyclopentene c142290  
422 CH3CCCH2CH3 2-Pentyne 2pentyne  
423 C5H10 1-Butene, 2-methyl- c563462  
424 C5H10 2-Butene, 2-methyl- c513359  
425 C5H10 2-Pentene, (E)- c646048  
426 C5H10 2-Pentene, (Z)- c627203  
427 C5H10 Cyclopentane c287923  
428 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
429 CH2CHCH2CH2CH3 1-pentene pentene  
430 C5H11 2-Methylbut-2-yl radical c4348350  
431 C5H12 Butane, 2-methyl- buta2  
432 C5H12 Pentane pentane  
433 C5H12 Propane, 2,2-dimethyl- neopentane  
434 Si(CH3)4 tetramethylsilane tms  
435 N2O3 Dinitrogen trioxide n2o3  
436 C3H2N2 Malononitrile c3h2n2  
437 CH2N4 1H-Tetrazole 1htz  
438 C2H3N3 1H-1,2,4-Triazole c288880  
439 C3H4N2 1H-Pyrazole 1hpyraz  
440 C4H5N (E)-2-Butenenitrile c627269  
441 C4H5N (Z)-2-Butenenitrile c1190767  
442 C4H5N 2H-pyrrole pyrrole2  
443 C4H5N 3H-pyrrole pyrrole3  
444 C4H5N Cyclopropanecarbonitrile c5500210  
445 CH2CHCH2CN Allylcyanide ch2chch2cn  
446 C3H6N2 3-Aminopropionitrile c151188  
447 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
448 CH3CH2CH2CN Butanenitrile c109740  
449 C5H8 Bicyclo[2.1.0]pentane c185944  
450 C5H8 Spiropentane c157404  
451 C4H9N Cyclobutylamine cbam  
452 C4H9N Pyrrolidine pyrrolidine  
453 C3H10N2 1,2-Diaminopropane diampr12  
454 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
455 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
456 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
457 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
458 NH(C2H5)2 diethylamine dea  
459 CaCO3 Calcium Carbonate caco3  
460 PO4--- phosphate po4---  
461 SO4-- sulfate so4--  
462 HSO4- bisulfate anion hso4-  
463 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
464 CHOCOOH oxo acetic acid oaa  
465 H2SO4 Sulfuric acid h2so4  
466 H2SeO4 Selenic acid h2seo4  
467 C3H3NO Isoxazole isox  
468 C3H3NO Oxazole oxazole  
469 CH3C(O)OO acetyl peroxy radical ch3coo2  
470 CH3NO3 Methyl nitrate ch3no3  
471 H3PO4 Phosphoric Acid h3po4  
472 C4H4O Furan furan  
473 C4H4O+ Furan cation furan+  
474 C4H4S Thiophene furans  
475 C3H4O2 β–Propiolactone beta  
476 C3H4O2 2-Propenoic acid propenoic2  
477 C3H4O2 Methyl glyoxal megly  
478 C3H4O2 propanedial propanedial  
479 C3H4O2 propenalol propenalol  
480 HOCHCCHOH allenediol aldiol  
481 C2H4O3 trioxolane124 triox  
482 CH2CHCONH2 Acrylamide c79061  
483 CH3OCH2CN Methoxyacetonitrile c1738369  
484 CH5N3S Hydrazinecarbothioamide c79196  
485 H2NCH2COOH Glycine glycine  
486 CH3SO2NH2 methanesulfonamide ch3so2nh2  
487 C4H6O cis-2-butenal butenal2c  
488 C4H6O Cyclobutanone cbutone  
489 C4H6O Furan, 2,3-dihydro- furan23h  
490 C4H6O Furan, 2,5-dihydro- furan25h  
491 CH2CHOCHCH2 Vinyl ether vinylether  
492 CHOCHCHCH3 2-Butenal butenal2  
493 C4H6S Thiophene, 2,3-dihydro- thiop23h  
494 C4H6S Thiophene, 2,5-dihydro- thiop25h  
495 C2H6N2O Urea, methyl- c598505  
496 C3H6O2 1,3-Dioxolane dioxolane  
497 CH3CH2COOH Propanoic Acid propanoic  
498 CH3COOCH3 methyl acetate aame  
499 CH3SSSCH3 dimethyl trisulfide c2h6s3  
500 C3H7NO dimethylformamide dmf  
501 C3H7NO Propanamide propanam  
502 C2H3OC2H5 Ethene, ethoxy- c109922  
503 C4H8O Cyclobutanol c2919235  
504 C4H8O Furan, tetrahydro- thf  
505 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
506 CH3COCH2CH3 2-Butanone buta2one  
507 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
508 CHOCH2CH2CH3 Butanal butanal  
509 C3H8O2 1,3-Propanediol c504632  
510 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
511 C3H8O2 Methane, dimethoxy- c109875  
512 C3H8O2 Propylene glycol c57556  
513 C3H8S2 1,3-Propanedithiol c109808  
514 C4H10O 1-Butanol butanol1  
515 C4H10O 1-Propanol, 2-methyl- c78831  
516 C4H10O 2-Butanol, (.+/-.)- butanol2  
517 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
518 C4H10O Ethoxy ethane etoet  
519 C4H10O Methyl propyl ether meopr  
520 C4H10O Propane, 2-methoxy- c598538  
521 C4H10O+ 1-Butanol cation butanol1+  
522 C2H5SC2H5 Diethyl sulfide etset  
523 C4H9SH 1-Butanethiol bush  
524 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
525 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
526 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
527 FNO3 Fluorine nitrate fno3  
528 ClONO2 Chlorine nitrate clono2  
529 TiCl4 Titanium tetrachloride ticl4  
530 ClO4- perchlorate anion clo4-  
531 BF4- tetrafluoroboron anion bf4-  
532 ClFO3 Perchloryl fluoride clfo3  
533 SO2Cl2 Sulfuryl chloride so2cl2  
534 F3NO Nitrogen trifluoride oxide f3no  
535 F3PO Phosphoryl fluoride pf3o  
536 Cl3PO Phosphoryl chloride pcl3o  
537 CF4 Carbon tetrafluoride cf4  
538 SiF4 Silicon tetrafluoride sif4  
539 CFCl3 Trichloromonofluoromethane cfcl3  
540 GeF4 Germanium tetrafluoride gef4  
541 CCl4 Carbon tetrachloride ccl4  
542 CCl4+ Carbon tetrachloride cation ccl4+  
543 SiCl4 Silane, tetrachloro- sicl4  
544 CF3I trifluoroiodomethane cf3i  
545 CBrCl3 Methane, bromotrichloro- cbrcl3  
546 CBr2F2 Methane, dibromodifluoro- cbr2f2  
547 CCl3I trichloroiodomethane ccl3i  
548 CFBr3 fluorotribromomethane cfbr3  
549 CFClBrI fluorochlorobromoiodomethane cfclbri  
550 CF2I2 difluorodiiodomethane cf2i2  
551 CBr4 Carbon tetrabromide cbr4  
552 CCl2I2 dichlorodiiodomethane ccl2i2  
553 SiBr4 Silicon tetrabromide sibr4  
554 CBr3I tribromoiododmethane cbr3i  
555 CI4 tetraiodomethane ci4  
556 SiI4 silicon tetraiodide sii4  
557 ClOF3 Chlorine trifluoride oxide clof3  
558 C2HF3 Trifluoroethylene c2hf3  
559 C2HF3+ Trifluoroethylene cation c2hf3+  
560 CHClCCl2 Trichloroethylene chclccl2  
561 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
562 HClO4 perchloric acid hclo4  
563 HSO3F Fluorosulfonic acid hso3f  
564 CHClCCHCl 1,3-dichloroallene chclcchcl  
565 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
566 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
567 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
568 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
569 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
570 SiCl3CH3 methyltrichlorosilane sicl3ch3  
571 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
572 NH3BCl3 Amminetrichloroboron nh3bcl3  
573 C3H5ClO Oxirane, (chloromethyl)- c106898  
574 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
575 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
576 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
577 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
578 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
579 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
580 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
581 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
582 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
583 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
584 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
585 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
586 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
587 C4H9F 1-fluorobutane butaf1  
588 CH3CHFCH2CH3 2-fluorobutane butaf2  
589 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
590 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
591 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
592 XeF4 Xenon tetrafluoride xef4  
593 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
594 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
595 C6H4 Benzyne benzyne  
596 C6H5 phenyl phenyl  
597 C6H6 1,2,4,5-Hexatetraene ht1245  
598 C6H6 2,4-Hexadiyne hexadiyne  
599 C6H6 3,4-Dimethylenecyclobutene cb34m  
600 C6H6 Hexa-1,5-diene-3-yne hdy153  
601 C6H6+ Benzene cation c6h6+  
602 C6H7+ benzene, protonated c6h7+  
603 C6H8 (E)-hexa-1,3,5-triene c821078  
604 C6H8 (E)-hexa-2,3,4-triene c59660650  
605 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
606 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
607 C6H8 1,3-Cyclohexadiene cyhexadiene13  
608 C6H8 1,4-Cyclohexadiene cyhexadiene14  
609 C6H8 3-Methylenecyclopentene c930267  
610 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
611 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
612 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
613 C6H10 1,3-Hexadiene, (E)- hexdi13e  
614 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
615 C6H10 1,4-Hexadiene, (E)- hexdi14t  
616 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
617 C6H10 1,5-Hexadiene c592427  
618 C6H10 1-Butyne, 3,3-dimethyl- c917920  
619 C6H10 1-Hexyne hexyne1  
620 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
621 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
622 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
623 C6H10 2-Hexyne c764352  
624 C6H10 3-Hexyne hexyne3  
625 C6H10 cyclohexene cyclohexene  
626 C6H10 Cyclopentene, 1-methyl- c693890  
627 C6H10 Cyclopentene, 3-methyl- c1120623  
628 C6H10 Cyclopentene, 4-methyl- c1759815  
629 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
630 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
631 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
632 C6H12 (E)-2-Hexene e2hexene  
633 C6H12 (E)-3-methylpent-2-ene c616126  
634 C6H12 (E)-hex-3-ene e3hexene  
635 C6H12 (Z)-3-methylpent-2-ene c922623  
636 C6H12 (Z)-hex-2-ene z2hexene  
637 C6H12 (Z)-hex-3-ene z3hexene  
638 C6H12 2,3-dimethylbut-1-ene c563780  
639 C6H12 2,3-dimethyl-but-2-ene tmeet  
640 C6H12 3-methylenepentane c760214  
641 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
642 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
643 C6H12 Cyclohexane cyclohexane  
644 C6H12 Cyclopentane, methyl- c96377  
645 C6H12 Ethylcyclobutane c4806615  
646 C6H12 hex-1-ene hexene1  
647 C6H14 Butane, 2,2-dimethyl- buta22  
648 C6H14 Butane, 2,3-dimethyl- buta23  
649 C6H14 Hexane hexane  
650 C6H14 Pentane, 2-methyl- penta2  
651 C6H14 Pentane, 3-methyl- penta3  
652 C4N2 2-Butynedinitrile c4n2  
653 C2H2N4 sym-tetrazine ttz  
654 C3H3N3 1,3,5-Triazine triazine135  
655 CH3N5 5-Aminotetrazole c4418615  
656 C4H4N2 1,3-Diazine diazine13  
657 C4H4N2 Pyrazine pyrazine  
658 C4H4N2 Pyridazine pyridazine  
659 C4H4N2 Succinonitrile c110612  
660 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
661 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
662 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
663 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
664 C5H5N E-2,4-pentadienenitrile bdcn  
665 C5H5N Pyridine pyridine  
666 B3N3H6 borazine borazine  
667 C6H6 Fulvene fulvene  
668 C5H6N+ Pyridinium c5h6n  
669 C4H6N2 1H-Imidazole, 2-methyl- c693981  
670 C5H7N (E)-2-Pentenenitrile c26294984  
671 C5H7N (E)-3-Pentenenitrile c16529661  
672 C5H7N (Z)-2-Pentenenitrile c25899507  
673 C5H7N 1H-Pyrrole, 1-methyl- c96548  
674 C5H7N Cyclobutanecarbonitrile c4426113  
675 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
676 C5H9N Butanenitrile, 2-methyl- c18936179  
677 C5H9N Pentanenitrile c110598  
678 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
679 C6H10 Bicyclo[3.1.0]hexane c285585  
680 C5H11N Cyclopentanamine cypentam  
681 C5H11N Piperidine piper  
682 C4H12N2 1,2-Butanediamine c4426486  
683 C4H12N2 2-Methyl-1,2-propanediamine c811938  
684 Li2CO3 Lithium Carbonate li2co3  
685 C2O4-- oxalate anion c2o4  
686 MgSO4 Magnesium Sulfate mgso4  
687 C2H2O4 Oxalic Acid oxalic  
688 C2H3NO3 Oxamic acid oxamic  
689 C4H4O2 2(5H)-Furanone furanone  
690 C4H4O2 2-Oxetanone, 4-methylene- c674828  
691 C2H4N2O2 Oxalamide oxalamide  
692 C2H4N2S2 Ethanedithioamide c79403  
693 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
694 C3H4S3 1,3-Dithiolane-2-thione c822388  
695 C2H4O4 Formic acid dimer fadimer  
696 C4H5NO 3-Methylisoxazole isox3m  
697 C4H5NO Isoxazole, 5-methyl- c5765446  
698 C4H5NS 4-Methylthiazole c693958  
699 C2H5NO3 Nitric acid, ethyl ester c625581  
700 C5H6O 2-methylfuran furan2m  
701 C5H6O 3-Methylfuran furan3m  
702 C5H6S Thiophene, 2-methyl- c554143  
703 C5H6S Thiophene, 3-methyl- c616444  
704 C4H6O2 2,3-Butanedione c431038  
705 C4H6O2 2-Propenoic acid, methyl ester c96333  
706 C4H6O2 Crotonic Acid crot  
707 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
708 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
709 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
710 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
711 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
712 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
713 C4H6OS Vinyl sulfoxide c1115157  
714 CH6N4S Carbonothioic dihydrazide thiacarb  
715 C2H6N2O2 (E)-Azodioxymethane c37765154  
716 C2H6N2O2 Dimethylnitroamine c4164287  
717 C3H6S3 1,3,5-Trithiane c3h6s3  
718 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
719 C2H6O3S Sulfurous acid, dimethyl ester c616422  
720 C4H7NO 2-Pyrrolidinone c616455  
721 C4H7NO Ethoxyacetonitrile etoaccn  
722 C4H7NO Methacrylamide c79390  
723 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
724 HCONH2CN2H4 formamide aminomethanimine dimer d13  
725 C3H7ONO Propyl nitrite prono  
726 CH3CH(CH3)ONO Isopropyl nitrite c541424  
727 CH3CH(NH2)COOH Alanine alanine  
728 CH3NHCH2COOH Sarcosine sarcosine  
729 NH2CH2CH2COOH β–alanine betaalanine  
730 NH2COOC2H5 Urethane urethane  
731 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
732 C5H8O Cyclopentanone c120923  
733 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
734 C5H8O Methyl cyclopropyl ketone c765435  
735 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
736 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- c96311  
737 NH2CONHC2H5 Urea, ethyl- c625525  
738 C4H8O2 1,3-Dioxane dioxan13  
739 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
740 C4H8O2 1,4-Dioxane dioxan14  
741 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
742 C4H8O2 Ethyl acetate c141786  
743 C4H8OS s-Ethyl thioacetate c625605  
744 C3H8O3 1,2,3-Propanetriol glycerin  
745 C3H8O2S (Methylsulfonyl)ethane c594434  
746 C4H9NO Butanamide c541355  
747 C4H9NO Propanamide, 2-methyl- c563837  
748 C5H10O 2-Butanone, 3-methyl- c563804  
749 C5H10O 2H-Pyran, tetrahydro- c142687  
750 C5H10O 2-Pentanone mpk  
751 C5H10O 3-Pentanone dek  
752 C5H10O Cyclopentanol c96413  
753 C5H10O Oxetane, 3,3-dimethyl- c6921353  
754 C5H10O Pentanal pal  
755 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
756 C5H10S 3-Ethylthio-1-propene c5296628  
757 C5H10S Cyclopentanethiol c1679078  
758 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
759 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
760 C4H10O2 1,1-Dimethoxyethane c534156  
761 C4H10O2 1,3-Butanediol budiol13  
762 C4H10O2 1,4-Butanediol budiol14  
763 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
764 C4H10OS Diethyl sulfoxide c70291  
765 C4H10S2 1,4-Butanedithiol budisl14  
766 C4H11NO Diethylhydroxylamine c3710847  
767 C5H12O 1-Butanol, 2-methyl- c137326  
768 C5H12O 1-Butanol, 3-methyl- c123513  
769 C5H12O 1-Pentanol pentanol1  
770 C5H12O 2-Butanol, 3-methyl- c598754  
771 C5H12O 2-Pentanol peol2  
772 C5H12O 3-Pentanol pentan3ol  
773 C5H12O Butane, 1-methoxy- meobu  
774 C5H12O Propane, 1-ethoxy- proet  
775 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
776 C5H12S 1-Butanethiol, 2-methyl- c1878188  
777 C5H12S 1-Butanethiol, 3-methyl- c541311  
778 C5H12S 1-Pentanethiol c110667  
779 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
780 C5H12S 2-Butanethiol, 2-methyl- c1679090  
781 C5H12S 2-Butanethiol, 3-methyl- c2084186  
782 C5H12S Butane, 1-(methylthio)- c628295  
783 C5H12S Ethyl propyl sulfide c4110503  
784 C5H12S Propane, 2-(ethylthio)- c5145993  
785 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
786 ClCOClCO Oxalyl chloride oxcl  
787 CF3CN Acetonitrile, trifluoro- cf3cn  
788 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
789 B2F4 Diboron tetrafluoride b2f4  
790 B2Cl4 Diboron tetrachloride b2cl4  
791 C2F4 Tetrafluoroethylene c2f4  
792 C2F4+ Tetrafluoroethylene cation c2f4+  
793 C2FCl3 fluorotrichloroethene c2fcl3  
794 C2Cl4 Tetrachloroethylene c2cl4  
795 C2Br4 tetrabromoethene c2br4  
796 CF3OF Trifluoromethylhypofluorite cf3of  
797 SOF4 Sulfur tetrafluoride oxide sof4  
798 PF5 Phosphorus pentafluoride pf5  
799 AsF5 Arsenic pentafluoride asf5  
800 PCl5 Phosphorus pentachloride pcl5  
801 SF5+ pentafluoro sulfur cation sf5+  
802 SbCl5 Antimony pentachloride sbcl5  
803 BrF5 bromine pentafluoride brf5  
804 ClF5 chlorinepentafluoride clf5  
805 IF5 pentafluoroiodine if5  
806 CF3CHO trifluoroacetaldehyde cf3cho  
807 CCl3CHO trichloroacetaldehyde ccl3cho  
808 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- chfclchclf  
809 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
810 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
811 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
812 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR chfclchfcl  
813 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
814 CH2BrCBr3 1,1,1,2-tetrabromo ethane c2h2br4  
815 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane c2h2cl2f2  
816 CF3COOH trifluoroacetic acid cf3cooh  
817 C4H3ClO Furan, 2-chloro fur2cl  
818 C4H3ClO Furan,3-chloro fur3cl  
819 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
820 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
821 C4H8Cl2 1,4-Dichlorobutane c110565  
822 C4H8Cl2 Butane, 1,2-dichloro- c616217  
823 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
824 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
825 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
826 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
827 C5H11Cl Pentane, 1-chloro- pencl1  
828 C4H8O2 Butanoic acid bua  
829 C6H5CH2 benzyl radical benzyl  
830 C7H7 cycloheptatrienyl radical c7h7  
831 C6H5CH3 toluene toluene  
832 C7H8 cycloheptatriene cht  
833 C7H8 Norbornadiene norbor  
834 C7H8 Quadricyclane qucy  
835 C7H12 Norbornane nor  
836 C7H14 cycloheptane c7h14  
837 C7H16 2-methylhexane 2mhex  
838 C7H16 3-methylhexane hex3m  
839 C7H16 heptane heptane  
840 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
841 C6H7N 2-Methylpyridine mp  
842 C6H5NH2 aniline aniline  
843 C6H13N 2-Methylpiperidine pip2m  
844 C6H13N cyclohexanamine cham  
845 C6H15N triethylamine tea  
846 N2O5 Dinitrogen pentoxide n2o5  
847 C4H2O3 Maleic Anhydride malan  
848 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
849 C5H4O2 furfural furfural  
850 C6H5O phenoxy radical phenoxy  
851 C5H5NO 2(1H)-Pyridinone c72762006  
852 C5H5NO 2(3H)-Pyridinone c9000048  
853 C5H5NO 2(5H)-Pyridinone c9000037  
854 C5H5NO 2-Pyridinol c109104  
855 C5H5NO 3(2H)-Pyridinone c9000004  
856 C5H5NO 3(4H)-Pyridinone c9000026  
857 C5H5NO 3(6H)-Pyridinone c9000015  
858 C5H5NO 3-Pyridinol c109002  
859 C5H5NO 4(1H)-Pryidinone c9000060  
860 C5H5NO 4(3H)-Pryidinone c9000059  
861 C5H5NO 4-Pyridinol c626642  
862 C6H5OH phenol phenol  
863 C6H6O 2,4-Cyclohexadienone c24599573  
864 C6H6O 2,5-Cyclohexadienone c5664335  
865 C6H5SH Benzenethiol phsh  
866 HO2CCHNH2CH2OH Serine serine  
867 C5H8O2 Acetylacetone acac  
868 C4H8O2S Sulfolane sulfolane  
869 CH(C2H3)3 trivinyl methane tvm  
870 C6H10O cyclohexanone chexo  
871 C6H12O hexanal c6h12o  
872 C6H12O Oxepane oxepane  
873 C3H7OC3H7 di-n-propyl ether propr  
874 CF3COF trifluoroacetyl fluoride cf3cof  
875 CF3COCl trifluoroacetyl chloride cf3cocl  
876 PF6 Hexafluorophosphate neutral pf6  
877 PF6- Hexafluorophosphate ion pf6-  
878 SeF6 Selenium hexafluoride sef6  
879 CF3CHF2 pentafluoroethane cf3chf2  
880 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
881 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
882 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
883 CCl3CHCl2 pentachloroethane ccl3chcl2  
884 C6H5F Fluorobenzene bzf  
885 C6H5Cl chlorobenzene bzcl  
886 C6H5Br bromobenzene bzbr  
887 C8H6 Calicene calicene  
888 C6H5CCH phenylacetylene phac  
889 C8H6 benzocyclobutadiene bcbd  
890 C8H6 Pentalene pentalene  
891 C6H5CHCH2 Styrene styrene  
892 C8H8 cubane cubane  
893 C8H8 cyclooctatetraene cot  
894 C6H5CH2CH3 Ethylbenzene etbz  
895 CH3C6H4CH3 meta-xylene mxylene  
896 CH3C6H4CH3 paraxylene pxylene  
897 C8H14 Bicyclo[2.2.2]octane bico222  
898 C8H16 cyclooctane cyclooct  
899 (CH3)3CC(CH3)3 tetramethylbutane tmb  
900 C8H18 Octane c8h18  
901 C6H5CN phenyl cyanide phcn  
902 C6H12N2 Triethylenediamine ted  
903 C4O4-- squarate dianion c4o4--  
904 S8 Octasulfur s8  
905 C6H4O2 parabenzoquinone pbq  
906 C4H4N2O2 Uracil uracil  
907 C6H5OCH3 Anisole anisole  
908 C5H9NO2 Proline proline  
909 C6H12O2 Methyl pivalate c598981  
910 C6H12O2 Hexanoic acid hexa  
911 C4F4 tetrafluorcyclobutadiene c4f4  
912 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
913 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
914 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
915 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
916 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
917 C2F6 hexafluoroethane c2f6  
918 IF7 Iodine heptafluoride if7  
919 C6H4F2 metadifluorobenzene mdfb  
920 C6H4F2 orthodifluorobenzene odfb  
921 C6H4F2 1,4-difluorobenzene pdfb  
922 C6H4Cl2 1,2-dichlorobenzene dcb12  
923 C6H4Cl2 1,3-dichlorobenzene dcb13  
924 C6H4Cl2 1,4-dichlorobenzene dcb14  
925 C9H8 Indene indene  
926 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
927 C9H12 n-propyl benzene prbz  
928 C9H20 Nonane nonane  
929 C(CN)4 tetracyanomethane c5n4  
930 C5H4N4 purine purine  
931 C8H7N Indole indole  
932 C3H3N3O3 cyanuric acid cyanuric  
933 C6H5NO2 Nitrobenzene c6h5no2  
934 C6H5COOH benzoic acid benzo  
935 CH3COC6H5 acetophenone acph  
936 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
937 C3F6 hexafluoropropene c3f6  
938 C6H3F3 Benzene trifluoride 123 bzf3a  
939 C8H18O 1-Octanol octanol  
940 C10H8 Azulene azu  
941 C10H10 bullvalene bullv  
942 C10H16 adamantane adamantane  
943 C6N4 Tetracyanoethylene tcne  
944 C6N4- tetracyanoethylene anion tcne-  
945 C10H22 Decane decane  
946 C4F6 perfluorobutadiene c4f6  
947 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
948 C3F8 perfluoropropane c3f8  
949 Fe(CO)5 Iron pentacarbonyl ipc  
950 Fe(C5H5)2 ferrocene fecp2  
951 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
952 C12H8 Acenaphthylene acenaph  
953 C12H8 biphenylene biph  
954 C12H10 biphenyl biphenyl  
955 C12H10 Heptalene heptalene  
956 C6H12O6 Inositol inositol  
957 C6F6 hexafluorobenzene c6f6  
958 S2F10 disulphur decafluoride s2f10  
959 C13H10 Fluorene fluorene  
960 C14H10 Anthracene anth  
961 C14H10 Phenanthrene phenanthrene  
962 C14H14 Bibenzyl bibenzyl  
963 C12H10N2 azobenzene azobenzene  
964 C6H5COC6H5 benzophenone benzophenone  
965 C16H10 Pyrene pyrene  
966 C18H12 Tetracene tetracene  
967 C19H16 Triphenylmethane tpm  
968 C24H12 Coronene coronene  
969 C60 Buckminsterfullerene c60