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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.F.1. (I.A.4.)

List of which calculations are completed at CCSD(T)=FULL /cc-pVQZ

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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 anion 2SKh
9 He+ Helium atom cation 2SKh
10 HeH+ Helium hydride cation 1ΣC∞v
11 He2+ helium diatomic cation 2ΣuD∞h
12 Li Lithium atom 2SKh
13 Li- Lithium atom anion 1SKh
14 Li+ Lithium atom cation 1SKh
15 Na Sodium atom 2SKh
16 Na- Sodium atom anion 1SKh
17 Na+ Sodium atom cation 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 cation 2ΣC∞v
23 Be Beryllium atom 1SKh
24 Be- Beryllium atom anion 2PKh
25 Be+ Beryllium atom cation 2SKh
26 Mg Magnesium atom 1SKh
27 Mg- Magnesium atom anion 2PKh
28 Mg+ Magnesium atom cation 2SKh
29 BeH beryllium monohydride 2ΣC∞v
30 BeH- berylium monohydride anion 1ΣC∞v
31 BeH+ beryllium monohydride cation 1ΣC∞v
32 MgH magnesium monohydride 2ΣC∞v
33 CaH Calcium monohydride 2ΣC∞v
34 CaH+ Calcium monohydride cation 2ΣC∞v
35 TiH Titanium monohydride 4ΦC∞v
36 ZnH+ Zinc, protonated   
37 BeH2 beryllium dihydride 1ΣgD∞h
38 BeH2+ Beryllium dihydride cation 2ΣC∞v
39 BeH2+ Beryllium dihydride cation 2ΣuD∞h
40 BeH2+ Beryllium dihydride cation   
41 MgH2 magnesium dihydride 1ΣgD∞h
42 B Boron atom 2PKh
43 B Boron atom 4PKh
44 B- Boron atom anion 3PKh
45 B+ Boron atom cation 1SKh
46 Al Aluminum atom 2PKh
47 Al- Aluminum atom anion 3PKh
48 Al+ Aluminum atom cation 1SKh
49 Sc Scandium atom 2DKh
50 Sc+ Scandium cation 3DKh
51 Ga Gallium atom 2P 
52 Ga- Gallium atom anion 3POh
53 Ga+ Gallium atom cation 1S 
54 BH Boron monohydride 1ΣC∞v
55 BH Boron monohydride 3ΠC∞v
56 BH- boron monohydride anion 2ΠC∞v
57 BH- boron monohydride anion 4ΣC∞v
58 BH+ boron monohydride cation 2ΣC∞v
59 AlH- aluminum monohydride anion 2ΠC∞v
60 AlH+ aluminum monohydride cation 2ΣC∞v
61 ScH Scandium monohydride 1ΣC∞v
62 GaH Gallium monohydride 1ΣC∞v
63 GaH+ Gallium monohydride cation 2ΣC∞v
64 BH2- boron dihydride anion 3B1C2v
65 BH2- boron dihydride anion 1A1C2v
66 BH2+ Boron dihydride cation 1ΣgD∞h
67 BH3 boron trihydride 1A1'D3h
68 BH3+ boron trihydride cation 2B2C2v
69 BH3+ boron trihydride cation  C2v
70 AlH3 aluminum trihydride 1A1'D3h
71 AlH3- aluminum trihydride anion  C3v
72 AlH3+ aluminum trihydride cation 2A1C2v
73 ScH3 Scandium trihydride 1A1'D3h
74 ScH3 Scandium trihydride 1A1C3v
75 GaH3 Gallium trihydride 1A1'D3h
76 BH4 borohydride 2B2C2v
77 BH4- borohydride anion 1A1Td
78 C Carbon atom 3P0Kh
79 C Carbon atom 3P1Kh
80 C- Carbon atom anion 4SKh
81 C- Carbon atom anion 2DKh
82 C+ Carbon atom cation 2PKh
83 Si Silicon atom 3PKh
84 Si Silicon atom 1SKh
85 Si- Silicon atom anion 4SKh
86 Si+ Silicon atom cation 2PKh
87 Ge Germanium atom 3PKh
88 Ge- Germanium anion 4SKh
89 Ge+ Germanium cation 2PKh
90 CH Methylidyne 2Π1/2C∞v
91 CH- methylidyne anion 3ΣC∞v
92 CH+ Methylidyne cation 1ΣC∞v
93 SiH Silylidyne 2ΠC∞v
94 SiH- silicon monohydride anion 3ΣC∞v
95 SiH+ silicon monohydride cation 1ΣC∞v
96 GeH germylidene 2ΠC∞v
97 GeH+ Germaniun monohyrdide cation 1ΣC∞v
98 CH2 Methylene 3B1C2v
99 CH2 Methylene 3ΣGD∞h
100 CH2 Methylene 1A1C2v
101 CH2- methylene anion 2B1C2v
102 CH2+ methylene cation 2A1C2v
103 CH2+ methylene cation 2ΠD∞h
104 SiH2 silicon dihydride 1A1C2v
105 SiH2 silicon dihydride 3B1C2v
106 GeH2- germylene anion 2B1C2v
107 CH3 Methyl radical 2A1D3h
108 CH3- methyl anion 1A1C3v
109 CH3+ methyl cation 1A1'D3h
110 SiH3 Silyl radical 2A1C3v
111 SiH3+ Silyl cation 1A1'D3h
112 GeH3 Germyl radical 2A1C3v
113 GeH3+ germyl cation 1A1'D3h
114 CD4 methane-d4 1A1Td
115 CH2D2 methane-d2 1A1C2v
116 CH3D methane-d 1A1C3v
117 CH4 Methane 1A1Td
118 CH4- Methane anion 2A1Td
119 CH4- Methane anion 2A1C3v
120 CHD3 methane-d3 1A1C3v
121 SiH2D2 silane-d2   
122 SiH4 Silane 1A1Td
123 GeH4 Germane 1A1Td
124 SiH5+ Silane, protonated   
125 N Nitrogen atom 4SKh
126 N Nitrogen atom 2DKh
127 N- Nitrogen atom anion 3SKh
128 N+ Nitrogen atom cation 3PKh
129 P Phosphorus atom 4SKh
130 P- Phosphorus atom anion 3PKh
131 P+ Phosphorus atom cation 3PKh
132 V Vanadium atom 4FKh
133 V+ Vanadium atom cation 5DKh
134 As Arsenic atomic 4SKh
135 As+ Arsenic cation 3PKh
136 NH Imidogen 1Σ+C∞v
137 NH- Imidogen anion 2ΠC∞v
138 NH+ imidogen cation 2ΠC∞v
139 PH phosphorus monohydride 3Σ-C∞v
140 PH phosphorus monohydride 1ΔC∞v
141 AsH Arsenic monohydride 3ΣC∞v
142 AsH Arsenic monohydride 1ΣC∞v
143 AsH+ Arsenic monohydride cation 2ΠC∞v
144 NH2 Amino radical 2B1C2v
145 NH2+ Amino cation 3B1C2v
146 NH2+ Amino cation 1A1C2v
147 AsH2+ Arsenic dihydride cation 1A1C2v
148 NH3 Ammonia 1A1C3v
149 NH3- Ammonia anion 2A1C3v
150 NH3+ ammonia cation 2A2"D3h
151 PH3 Phosphine 1A1C3v
152 PH3+ Phosphine cation 2A1C3v
153 AsH3+ Arsine cation 2A1C3v
154 AsH4+ Arsonium   
155 NH4 Ammonium radical   
156 NH4+ ammonium cation 1A1Td
157 PH4 Phosphoranyl radical   
158 PH4+ phosphonium cation   
159 O Oxygen atom 3SKh
160 O- Oxygen atom anion 2PKh
161 O+ Oxygen atom cation 4SKh
162 S Sulfur atom 3PKh
163 S Sulfur atom   
164 S- Sulfur atom anion 2PKh
165 S+ Sulfur atom cation 4SKh
166 Se Selenium atom 3PKh
167 Se- Selenium atom anion 2PKh
168 Se+ Selenium atom cation 4SKh
169 OH Hydroxyl radical 2ΠC∞v
170 OH- hydroxide anion 1ΣC∞v
171 OH+ hydoxyl cation 3ΣC∞v
172 OH+ hydoxyl cation 1ΣC∞v
173 HS Mercapto radical 2ΠC∞v
174 HS- mercapto anion 1ΣC∞v
175 HS+ sulfur monohydride cation 3ΣC∞v
176 CrH+ Chromium hydride cation 5ΣC∞v
177 HSe Selenium monohydride 2ΠC∞v
178 HSe- selenium monohydride anion 1ΣC∞v
179 HSe+ selenium monohydride cation 3ΣC∞v
180 HSe+ selenium monohydride cation 1ΣC∞v
181 H2O Water 1A1C2v
182 H2O- water anion 2A1C2v
183 H2O- water anion 2A'Cs
184 H2O+ water cation 2B1C2v
185 HDO Water-d1 1A1C2v
186 H2S Hydrogen sulfide 1A1C2v
187 H2S- Hydrogen sulfide anion 2A'Cs
188 H2S+ Hydrogen sulfide cation 2B1C2v
189 H2Se Hydrogen selenide 1A1C2v
190 H2Se+ Hydrogen selenide cation 2B1C2v
191 H3O+ hydronium cation 1A1C3v
192 H3Se+ Hydrogen Selenide, protonated 1A1C3v
193 F Fluorine atom 2PKh
194 F- Fluorine atom anion 1SKh
195 F+ Fluorine atom cation 3SKh
196 F+ Fluorine atom cation 1DKh
197 Cl Chlorine atom 2PKh
198 Cl- Chlorine atom anion 1SKh
199 Cl+ Chlorine atom cation 3PKh
200 Cl+ Chlorine atom cation 1DKh
201 Br Bromine atom 2PKh
202 Br- Bromine atom anion 1SKh
203 Br+ Bromine atom cation 3PKh
204 DF Hydrofluoric acid-d 1ΣC∞v
205 HF Hydrogen fluoride 1ΣC∞v
206 HF- hydrogen fluoride anion 2ΣC∞v
207 HF+ hydrogen fluoride cation 2ΠC∞v
208 HCl Hydrogen chloride 1ΣC∞v
209 HCl- hydrogen chloride anion 2ΣC∞v
210 HCl+ hydrogen chloride cation 2ΠC∞v
211 HBr hydrogen bromide 1ΣC∞v
212 HBr- hydrogen bromide anion 2ΣC∞v
213 HBr+ hydrogen bromide cation 2ΠC∞v
214 H2Cl+ dihydrogen monochloride cation 1A1C2v
215 H2Br+ protonated hydrogen bromide 2A1C2v
216 Ne Neon atom 1SKh
217 Ne Neon atom   
218 Ne- Neon atom anion 2SKh
219 Ne+ Neon atom cation 2PKh
220 Ar Argon atom 1SKh
221 Ar- Argon atom anion 2SKh
222 Ar+ Argon atom cation 2PKh
223 Kr Krypton atom 1SKh
224 Kr+ Krypton cation 2PKh
225 HeLi+ Helium Lithium cation   
226 NeH neon hydrogen 2ΣC∞v
227 NeH+ neon hydrogen cation 1ΣC∞v
228 ArH+ Argon hydride cation 1ΣC∞v
229 KrH+ Protonated Krypton 1ΣC∞v
230 H2Ar H2 Ar dimer 1ΣC∞v
231 Li2 Lithium diatomic 1ΣgD∞v
232 Li2- lithium diatomic anion 2ΣuD∞h
233 Li2+ lithium diatomic cation 2ΣgD∞h
234 NaLi lithium sodium 1ΣC∞v
235 Na2 Sodium diatomic 1ΣgD∞h
236 Na2- sodium diatomic anion 2ΣuD∞h
237 Na2+ sodium diatomic cation 2ΣgD∞h
238 LiBe Lithium Beryllium 2ΣC∞v
239 LiMg Lithium magnesium 2ΣC∞v
240 NaBe Sodium Beryllium 2ΣC∞v
241 NaMg Sodium Magnesium 2ΣC∞v
242 Be2 Beryllium diatomic 1ΣgD∞h
243 Be2 Beryllium diatomic 3ΠgD∞h
244 Be2- Beryllium diatomic anion 2ΠuD∞h
245 Be2+ Beryllium diatomic cation 2ΣuD∞h
246 BeMg Beryllium Magnesium 1ΣC∞v
247 Mg2 Magnesium diatomic 1ΣgD∞h
248 Ca2 Calcium diatomic 1ΣGD∞h
249 LiB Lithium boride 3ΠC∞v
250 LiAl Lithium Aluminum   
251 NaAl Sodium aluminum 1ΣC∞v
252 BeB Beryllium monoboride 2ΠC∞v
253 B2 Boron diatomic 3ΣgD∞h
254 B2 Boron diatomic 1ΣgD∞h
255 B2 Boron diatomic 5ΣuD∞h
256 B2- Boron diatomic anion 4ΣgD∞h
257 B2+ Boron diatomic cation 2ΠD∞h
258 BAl Boron Aluminum 3ΣC∞v
259 Al2 Aluminum diatomic 1ΣgD∞h
260 BGa Boron Gallium 3ΣC∞v
261 AlGa Aluminum Gallium 3ΣC∞v
262 AlGa Aluminum Gallium 1ΣC∞v
263 Ga2 Gallium diatomic 3Piu 
264 HBBH Diborane(2) 3ΣGD∞h
265 B2H4 Diborane(4) D2d 1A1D2d
266 HBHHBH Diborane(4) C2V 1A1C2v
267 B2H6 Diborane 1AgD2h
268 B2H6+ Diborane cation   
269 Al2H6 dialane 1AGD2h
270 Ga2H6 digallane 1AGD2h
271 LiC Lithium Carbide 4ΣC∞v
272 BeC Beryllium Carbide 3Σ-C∞v
273 BeC Beryllium Carbide   
274 CaC Calcium monocarbide   
275 BC boron monocarbide 4Σ-C∞v
276 BC- boron monocarbide anion 3ΠuC∞v
277 BC- boron monocarbide anion 1Σg+C∞v
278 BC+ boron monocarbide cation 1ΣC∞v
279 AlC Aluminum carbide 4ΣC∞v
280 BSi Boron silicide 4ΣC∞v
281 BSi Boron silicide 2ΣC∞v
282 C2 Carbon diatomic 1Σg+D∞h
283 C2 Carbon diatomic 3Σg- 
284 C2- carbon diatomic anion 2ΣgD∞h
285 C2+ carbon diatomic cation 4ΣgD∞h
286 C2+ carbon diatomic cation 2ΠD∞h
287 SiC silicon monocarbide 3ΣC∞v
288 SiC silicon monocarbide 1ΣC∞v
289 SiC- silicon monocarbide anion 2ΣgC∞v
290 Si2 Silicon diatomic 1ΣgD∞h
291 GeC Germanium monocarbide 1ΣC∞v
292 GeC Germanium monocarbide   
293 SiGe Silicon Germanium   
294 Ge2 Germanium diatomic 3ΣgD∞h
295 Ge2 Germanium diatomic 1ΣGD∞h
296 C2H Ethynyl radical 2ΣC∞v
297 C2H- Ethynyl anion 1ΣC∞v
298 C2H2 Acetylene 1ΣgD∞h
299 C2H2+ acetylene cation 2ΠuD∞h
300 C2H2+ acetylene cation   
301 CCH2 vinylidene 3B2C2v
302 H2CC- vinylidene anion   
303 HCCH- acetylene anion   
304 HCCH- acetylene anion   
305 Si2H2 disilyne   
306 Si2H2 disilyne   
307 Si2H2 disilyne   
308 Si2H2 disilyne   
309 CH3Li methyl lithium 1A1C3v
310 CH2BH methyleneborane 1A1C2v
311 C2H3 vinyl 2A'Cs
312 C2H3- vinyl anion 1A'Cs
313 C2H3+ vinyl cation 1A1C2V bridging H
314 C2H3+ vinyl cation 1A1C2V HCCH2
315 C2H4 Ethylene 1AgD2h
316 C2H4+ Ethylene cation 2B3D2
317 Si2H4 Disilene   
318 Si2H4 Disilene   
319 Si2H4 Disilene   
320 CH3BH2 methylborane 1A'Cs
321 C2H5 Ethyl radical 2A'Cs
322 C2H5- Ethyl anion 1A'Cs
323 C2H6 Ethane 1A1gD3d
324 C2H6 Ethane 1A1'D3h
325 C2H6+ ethane cation 2BgC2h
326 Si2H6 disilane 1EuD3d
327 C2H7+ Ethane, protonated 1AC2
328 LiN Lithium Nitride 3ΣC∞v
329 LiN Lithium Nitride 1ΣC∞v
330 LiN+ Lithium Nitride cation 4ΣC∞v
331 LiP Lithium monophosphide   
332 LiP Lithium monophosphide   
333 BeN Beryllium mononitride 4ΣC∞v
334 BeN Beryllium mononitride 2ΠC∞v
335 BeN- Beryllium mononitride anion 1ΣC∞v
336 BeN+ Beryllium mononitride cation 3ΣC∞v
337 BeN+ Beryllium mononitride cation 1ΣC∞v
338 MgN Magnesium Nitride   
339 MgN Magnesium Nitride   
340 BN- boron nitride anion 2ΣC∞v
341 BP Boron monophosphide 3ΠC∞v
342 BP Boron monophosphide 1ΣC∞v
343 AlP Aluminum monophosphide 3ΣC∞v
344 AlP Aluminum monophosphide 3ΠC∞v
345 AlP Aluminum monophosphide 1ΣC∞v
346 GaN Gallium mononitride 3ΠC∞v
347 GaN Gallium mononitride 1ΣC∞v
348 GaP Gallium monophosphide 3ΣC∞v
349 GaP Gallium monophosphide 1ΣC∞v
350 GaAs Gallium arsenide 3Π 
351 GaAs Gallium arsenide 1Σ 
352 BN boron nitride 3ΠC∞v
353 BN boron nitride 1ΣC∞v
354 BN+ boron nitride cation 2ΠC∞v
355 AlN Aluminum nitride 1ΣC∞v
356 CN Cyano radical 2ΣC∞v
357 CN- cyanide anion 1ΣC∞v
358 CN+ Cyano cation 1ΣC∞v
359 SiP Silicon monophosphide 2ΠC∞v
360 SiP- Silicon monophosphide anion 1ΣC∞v
361 SiP+ Silicon monophosphide cation 1ΣC∞v
362 N2 Nitrogen diatomic 1ΣgD∞h
363 N2 Nitrogen diatomic   
364 N2- nitrogen diatomic anion 2ΠgD∞h
365 N2+ diatomic nitrogen cation 2ΣgD∞h
366 PN Phosphorus mononitride 1ΣC∞v
367 P2 Phosphorus diatomic 1ΣgD∞h
368 AsN Arsenic mononitride 1ΣC∞v
369 AsP Arsenic monophosphide 1ΣC∞v
370 HCN Hydrogen cyanide 1ΣC∞v
371 HCN+ hydrogen cyanide cation 2ΠC∞v
372 HNC+ hydrogen isocyanide cation   
373 HCP+ Phosphaethyne cation   
374 NNH+ Dinitrogen monohydride cation 1ΣC∞v
375 LiNH2 lithium amide   
376 HBNH Boranimine 1ΣC∞v
377 CNH2 Aminomethylidyne radical 2B2C2v
378 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
379 H2CN Dihydrogen cyanide radical 2B2C2v
380 H2CN+ hydrocyanonium cation 1A1C2v
381 HCNH methyleneazane 2A'CS cis
382 HCNH methyleneazane 2A'CS trans
383 H2NN Isodiazene   
384 N2H2 (E)-diazene 1AgC2h
385 N2H2 (Z)-Diazene 1A1C2v
386 N2H2+ trans-diazene cation 2AGC2h
387 CH2NH Methanimine 1A'Cs
388 CH2NH+ Methanimine cation   
389 CHNH2 aminomethylene   
390 CHNH2+ Aminocarbene cation   
391 CH2PH Phosphaethene 1A'Cs
392 BH2NH2 Boranamine   
393 CH2NH2+ methyleneamine cation 1A1C2v
394 N2H4 Hydrazine 1AC2
395 N2H4+ hydrazine cation 2AGC2h
396 CH3NH2 methyl amine 1A'Cs
397 CH3NH2+ methyl amine cation 2A'Cs
398 SiH3NH2 Silane, amino   
399 N2H5+ protonated hydrazine 1A'Cs
400 BH3PH3 borane phosphine   
401 BH3NH3 borane ammonia 1A1C3v
402 CH3NH3 methyl ammonium radical 2A1C3v
403 CH3PH3+ methyl phosphine, protonated 1A1C3v
404 NH3NH3 Ammonia Dimer 1AgC2h
405 NH3NH3 Ammonia Dimer 1A'Cs
406 N2H7+ ammonia ammonium dimer   
407 LiO lithium oxide 2ΣC∞v
408 LiO- lithium oxide anion 1ΣC∞v
409 LiO- lithium oxide anion 3ΣC∞v
410 LiO+ lithium oxide cation 3ΣC∞v
411 LiO+ lithium oxide cation 1ΣC∞v
412 LiS Lithium monosulfide 2ΠC∞v
413 LiS+ Lithium sulfide cation 3ΣC∞v
414 NaO sodium monoxide 2ΣC∞v
415 NaO- sodium oxide anion 1ΣC∞v
416 NaO+ sodium oxide cation 3ΣC∞v
417 NaS Sodium sulfide 2ΠC∞v
418 LiSe Lithium monoselenide   
419 BeO beryllium oxide 1ΣC∞v
420 BeO+ Beryllium monoxide cation 2ΠC∞v
421 CaO Calcium monoxide 1ΣC∞v
422 BO boron monoxide 2ΣC∞v
423 BO- boron monoxide anion 1ΣC∞v
424 AlO- Aluminum monoxide anion 1ΣC∞v
425 AlO+ aluminum monoxide cation 1ΣC∞v
426 ScO Scandium monoxide 2ΣC∞v
427 GaO Gallium monoxide 2ΣC∞v
428 GaS Gallium monosulfide   
429 BO+ boron monoxide cation 1ΣC∞v
430 CO Carbon monoxide 1ΣC∞v
431 CO Carbon monoxide 3ΠC∞v
432 CO- carbon monoxide anion 2ΠC∞v
433 CO+ carbon monoxide cation 2ΣC∞v
434 SiO Silicon monoxide 1ΣC∞v
435 SiS silicon monosulfide 1ΣC∞v
436 TiO Titanium monoxide 3ΔC∞v
437 CSe Carbon monoselenide 1ΣC∞v
438 GeO Germanium monoxide 1ΣC∞v
439 GeO+ Germanium monoxide cation 2ΣC∞v
440 GeS Germanium monosulfide 1ΣC∞v
441 SiSe Silicon Monoselenide   
442 SiSe+ Silicon Monoselenide cation   
443 GeSe Germanium monoselenide   
444 NO Nitric oxide 2ΠC∞v
445 NO- nitric oxide anion 3ΣC∞v
446 NO- nitric oxide anion 1ΔC∞v
447 NO+ nitric oxide cation 1ΣC∞v
448 NS Mononitrogen monosulfide 2ΠC∞v
449 NS- nitrogen sulfide anion 3ΣC∞v
450 PO Phosphorus monoxide 2ΠC∞v
451 PS phosphorus sulfide 2ΣC∞v
452 PS- phosphorus monosulfide anion 1ΣC∞v
453 VO Vanadium monoxide 4Σ- 
454 NSe Nitrogen monoselenide 2ΠC∞v
455 AsS Arsenic monosulfide 2ΠC∞v
456 PSe Phosphorus monoselenide 2ΠC∞v
457 AsSe Arsenic monoselenide 2ΠC∞v
458 O2 Oxygen diatomic 3ΣgD∞h
459 O2 Oxygen diatomic 1ΔgD∞h
460 O2- oxygen diatomic anion 2ΠD∞h
461 O2-- dioxygen dianion   
462 O2+ diatomic oxygen cation 2ΠgD∞h
463 SO Sulfur monoxide 3ΣC∞v
464 SO Sulfur monoxide 1ΣC∞v
465 SO+ sulfur monoxide cation 2ΠC∞v
466 S2 Sulfur diatomic 3ΣgD∞h
467 S2 Sulfur diatomic 1ΣD∞h
468 SeO Selenium monoxide 3ΣC∞v
469 SeO Selenium monoxide 1?C∞v
470 Se2 Selenium diatomic 3ΣgD∞h
471 LiOH lithium hydroxide 1ΣC∞v
472 BeOH beryllium monohydroxide 2A'Cs
473 BeOH beryllium monohydroxide 2ΣC∞v
474 HBO Boron hydride oxide 1ΣC∞v
475 HBS hydrogen boron sulfide 1ΣC∞v
476 COH Hydroxymethylidyne   
477 COH+ Carbon Monoxide, protonated 1ΣC∞v
478 HCO Formyl radical 2A'Cs
479 HCO- formyl anion 1A'Cs
480 HCO+ Formyl cation 1ΣC∞v
481 HNO Nitrosyl hydride 1A'Cs
482 HNO- Nitrosyl hydride anion 2A"Cs
483 HNO+ Nitrosyl hydride cation 2A'Cs
484 NOH Hydroxyimidogen 3A"Cs
485 NOH+ O-protonated nitric oxide 2A'Cs
486 HO2 Hydroperoxy radical 2A"Cs
487 HO2+ Hydroperoxy cation 3A"Cs
488 HSO+ Sulfur Monoxide, S-protonated   
489 SOH Sulfur Hydroxide   
490 SOH+ Sulfur Monoxide, protonated   
491 HS2 Thiosulfeno radical 2A"Cs
492 H2CO Formaldehyde 1A1C2v
493 H2CO- formaldehyde anion 2A'Cs
494 H2CO- formaldehyde anion   
495 H2CO+ formaldehyde cation 2B2C2v
496 HOCH hydroxycarbene 1A'CS trans
497 HOCH hydroxycarbene 1A'CS cis
498 H2CS Thioformaldehyde 1A1C2v
499 H2CS- thioformaldehyde anion   
500 H2CS- thioformaldehyde anion   
501 H2CS+ thioformaldehyde cation 2B2C2v
502 H2CSe Selenoformaldehyde   
503 H2NO nitroxide 2B1C2v
504 H2NO nitroxide 2A'Cs
505 H2O2 Hydrogen peroxide 1AC2
506 H2O2 Hydrogen peroxide 1AgC2h
507 H2O2+ Hydrogen peroxide cation 2A1C2v
508 H2OO water oxide   
509 HOSH hydrogen thioperoxide   
510 H2S2 Disulfane 1AC2
511 H2S2+ hydrogen disulfide cation 2BgC2h
512 H2Se2 hydrogen diselenide   
513 CH2OH Hydroxymethyl radical 2AC1
514 CH2OH+ hydroxymethyl cation 1A'Cs
515 CH3O- methoxy anion 1A1C3v
516 CH3O+ Methoxy cation 3A1C3v
517 H2CSH+ Thioformaldehyde, protonated 1A'Cs
518 NH2OH hydroxylamine 1A'Cs
519 NH2OH+ Hydroxylamine cation   
520 NH3O Ammonia Oxide 1A1C3v
521 H2POH Phosphinous acid 1A1'CS trans
522 H2POH Phosphinous acid 1A1'CS cis
523 H3PO Phosphine oxide 1A1C3v
524 NH2SH Thiohydroxylamine   
525 CH3OH Methyl alcohol 1A'Cs
526 CH3OH- Methyl alcohol anion 2A'Cs
527 CH3OH- Methyl alcohol anion 2A'CS eclipsed
528 CH3OH+ Methyl alcohol cation 2A"Cs
529 CH3SH Methanethiol 1A'Cs
530 CH3SH+ Methanethiol cation 2A"Cs
531 SiH3OH silanol   
532 NH2OH2+ protonated hydroxylamine   
533 NH3OH+ N-protonated hydroxylamine   
534 H2OH2O water dimer 1A'Cs
535 CH3OH2+ Methanol, protonated 1A'Cs
536 H5O2+ Dihydroxonium ion 1AC2
537 LiF lithium fluoride 1ΣC∞v
538 LiCl lithium chloride 1ΣC∞v
539 LiCl- lithium chloride anion 2ΣC∞v
540 LiCl+ lithium chloride cation 2ΠC∞v
541 NaF sodium fluoride 1ΣC∞v
542 NaF- sodium fluoride anion 2ΣC∞v
543 NaF+ sodium fluoride cation 2ΣC∞v
544 NaCl Sodium Chloride 1ΣC∞v
545 NaCl+ sodium chloride cation 2ΠC∞v
546 LiBr Lithium Bromide 1ΣC∞v
547 LiF- lithium fluoride anion 2ΣC∞v
548 LiF+ lithium fluoride cation 2ΠC∞v
549 BeF- Beryllium monofluoride anion 1ΣC∞v
550 BeF+ Beryllium monofluoride cation 1ΣC∞v
551 MgF+ magnesium fluoride cation 1ΣC∞v
552 ZnF Zinc monofluoride 2ΣC∞v
553 CaBr Calcium monobromide   
554 BF Boron monofluoride 1ΣC∞v
555 BF- Boron monofluoride anion 2ΠC∞v
556 BF+ Boron monofluoride cation 2ΣC∞v
557 AlF Aluminum monofluoride 1Σ+C∞v
558 AlCl Aluminum monochloride 1ΣC∞v
559 ScF Scandium monofluoride 1ΣC∞v
560 BBr Boron monobromide 1ΣC∞v
561 GaF Gallium monofluoride 1ΣC∞v
562 GaF+ Gallium monofluoride cation 2ΣC∞v
563 AlBr Aluminum monobromide   
564 GaCl Gallium monochloride 1ΣGC∞v
565 GaCl+ Gallium monochloride cation 2ΣC∞v
566 GaBr Gallium monobromide   
567 CF Fluoromethylidyne 2ΠC∞v
568 CF- carbon monofluoride anion 1ΣC∞v
569 CF+ carbon monofluoride cation 1ΣC∞v
570 SiF silicon monofluoride 2ΠC∞v
571 SiF- silicon monofluoride anion 3ΣC∞v
572 SiF+ silicon monofluoride cation 1ΣC∞v
573 SiCl Clorosilylidyne 2ΠC∞v
574 CBr Carbon monobromide 2ΠC∞v
575 GeF Germanium monofluoride 2ΠC∞v
576 GeF+ Germanium monofluoride cation 1ΣC∞v
577 GeCl Germanium monochloride 2ΠC∞v
578 GeCl+ Germanium monochloride cation   
579 SiBr Silicon monobromide 2ΠC∞v
580 SiBr+ Silicon monobromide cation   
581 NF nitrogen fluoride 1ΣC∞v
582 NF- nitrogen monofluorine anion 2ΠC∞v
583 NF+ nitrogen monofluoirde cation 2ΠC∞v
584 NCl nitrogen monochloride 3ΣC∞v
585 NCl nitrogen monochloride 1ΣC∞v
586 NCl+ nitrogen monochloride cation 2ΠC∞v
587 PF phosphorus monofluoride 1ΔC∞v
588 AsF Arsenic monofluoride 3ΣC∞v
589 AsF Arsenic monofluoride 1ΔC∞v
590 NBr nitrogen monobromide 3Σ-C∞v
591 AsCl Arsenic monochloride 3ΣC∞v
592 PBr Phosphorus monobromide   
593 FO Oxygen monofluoride 2ΠC∞v
594 FO- flourine oxide anion 1ΣC∞v
595 FO+ fluorine monoxide cation 3ΣC∞v
596 ClO Monochlorine monoxide 2ΠC∞v
597 ClO+ chlorine monoxide cation 3ΣC∞v
598 ClO+ chlorine monoxide cation 1ΣC∞v
599 SF Monosulfur monofluoride 2ΠC∞v
600 SF+ sulfur monofluoride cation 3ΣC∞v
601 SF+ sulfur monofluoride cation 1ΣC∞v
602 SCl sulfur monochloride 2ΠC∞v
603 SCl+ sulfur monochloride cation 3ΣgC∞v
604 SCl+ sulfur monochloride cation 1ΣC∞v
605 BrO Bromine monoxide 2ΠC∞v
606 BrO- Bromine monoxide anion 1ΣC∞v
607 BrO+ Bromine monoxide cation   
608 SeF Selenium monofluoride 2ΠC∞v
609 SBr Sulfur monobromide radical   
610 SBr+ Sulfur monobromide cation   
611 SeCl Selenium monochloride 2ΠC∞v
612 SeBr Selenium monobromide   
613 BrCl Bromine monochloride 1ΣC∞v
614 F2 Fluorine diatomic 1ΣgD∞h
615 F2- flourine diatomic anion 2ΣuD∞h
616 F2+ flourine diatomic cation 2ΠgD∞h
617 ClF Chlorine monofluoride 1Σ+C∞v
618 ClF+ clorine monofluoride cation 2ΠC∞v
619 Cl2 Chlorine diatomic 1ΣgD∞h
620 Cl2- chlorine diatomic anion 2ΣuD∞h
621 Cl2+ chlorine diatomic cation 2ΠgD∞h
622 BrF Bromine monofluoride 1ΣC∞v
623 Br2 Bromine diatomic 1ΣgD∞h
624 Br2- bromine diatomic anion 2ΣuD∞h
625 Br2+ bromine diatomic cation 2ΠgD∞h
626 HCF Fluoromethylene 1A'Cs
627 HCF Fluoromethylene 3A"Cs
628 HCCl Chloromethylene 1A'Cs
629 HCCl Chloromethylene 3A"Cs
630 HSiF fluorosilylene   
631 HSiCl Chlorosilylene   
632 HSiBr monobromosilylene   
633 CHBr bromomethylene 1A'Cs
634 CHBr bromomethylene 3A"Cs
635 HOF Hypofluorous acid 1A'Cs
636 HOCl hypochlorous acid 1A'Cs
637 HOCl+ hypochlorous acid cation   
638 HOBr Hypobromous acid 1A'Cs
639 HOBr+ Hypobromous acid cation 2A"Cs
640 F2H+ Fluorine, protonated 1A'Cs
641 FHF- Hydrogen difluoride anion 1ΣgD∞h
642 ClFH+ Chlorine fluoride, F-protonated   
643 FClH+ Chlorine fluoride, Cl-protonated   
644 Cl2H+ Chlorine, protonated 1A'Cs
645 CH2Br bromomethyl radical   
646 CH2F fluoromethyl radical 2ACs
647 CH2F+ fluoromethyl cation   
648 CH2Cl+ chloromethyl cation   
649 CH2Cl chloromethyl radical 2A'Cs
650 CH2Cl chloromethyl radical 2B1C2v
651 NH2F monofluoroamine 1A'Cs
652 NH2Cl chloramine 1A'Cs
653 CH3F+ methyl fluoride cation   
654 CD3F methylfluoride-d3 1A1C3v
655 CH3F Methyl fluoride 1A1C3v
656 CD3Cl methyl chloride d3 1A1C3v
657 CH3Cl Methyl chloride 1A1C3v
658 CH3Cl+ Methyl chloride cation   
659 SiH3F monofluorosilane 1A1C3v
660 SiH3Cl chlorosilane 1A1C1
661 CH3Br methyl bromide 1A1C3v
662 GeH3F monofluorogermane   
663 GeH3Cl monochlorogermane   
664 NH3Cl+ protonated monochloroammonia   
665 CH3ClH+ methyl chloride, protonated   
666 NH4Cl Ammonium chloride   
667 LiNe+ Lithium Neon cation   
668 Ne2 Neon diatomic 1ΣgD∞h
669 Ne2+ Neon diatomic cation 2ΣuD∞h
670 Ar2 Argon diatomic 1SgD∞h
671 Ar2+ Argon diatomic cation 2ΣuD∞h
672 Li3 Lithium trimer 2B2C2v
673 Li3+ Lithium trimer cation 1A1'D3h
674 C3 carbon trimer 1ΣgD∞h
675 C3 carbon trimer 1A1C2v
676 SiC2 Silicon dicarbide   
677 C3H4 cyclopropene 1A1C2v
678 CH2CCH2 allene 1A1D2d
679 CH3CCH propyne 1A'C3v
680 C3H5 Allyl radical 2A2C2v
681 CH2CHCH3 Propene 1A'Cs
682 C3H7 n-Propyl radical 2A"C1
683 C3H7+ cyclopropane, protonated   
684 CH3CHCH3 Isopropyl radical 2AC2
685 CH3CHCH3+ Isopropyl cation 1AC2
686 C3H8 Propane 1A1C2v
687 Si3H8 trisilane   
688 LiCN lithium cyanide 1ΣC*V LiCN
689 LiCN lithium cyanide 1A'Cs
690 LiCN lithium cyanide 1ΣC*V LiNC
691 NaCN Sodium Cyanide 1ΣC∞v
692 NaCN Sodium Cyanide 1ACs
693 NaCN Sodium Cyanide 1ΣC∞v
694 ZnCN Zinc monocyanide 2ΣC∞v
695 ZnNC Zinc isocyanide 2ΣC∞v
696 AlCN Aluminum monocyanide   
697 AlNC Aluminum isocyanide   
698 CN2 3H-Diazirin-3-ylidene 1A1C2v
699 CNN Diazocarbene   
700 NCN Cyanoimidogen 3ΣgD∞h
701 NCN Cyanoimidogen 1ΣgD∞h
702 N3 azide radical 2ΠgD∞h
703 N3+ azide cation 3ΣgD∞h
704 N3+ azide cation 3ΣC∞v
705 HN3 hydrogen azide 1A'Cs
706 HN3+ Hydrazoic acid cation   
707 HNCNH diiminomethane 1AC2
708 HNNNH+ 1,2-Triazadienium   
709 NH2NN+ hydrazoic acid, protonated   
710 CH3CN Acetonitrile 1A1C3v
711 HCNCH2+ 2H-Azirine cation   
712 HNCNH2+ diiminomethane, protonated 1A'Cs
713 NH2CNH+ cyanamide, cn protonated   
714 NH3CN+ cyanamide, amine protonated   
715 C2H6N+ aziridine, protonated 1A1C2v
716 CH3CH2NH2 Ethylamine   
717 Li2O dilithium oxide 1ΣgD∞h
718 Li2O+ dilithium oxide cation 2ΠD∞h
719 Li2S dilithium sulfide 1ΣGD∞h
720 Li2S dilithium sulfide 1A1C2v
721 Na2O disodium monoxide 1ΣgLinear
722 Na2O disodium monoxide 1A1C2v
723 Na2S Sodium sulfide   
724 Na2S Sodium sulfide   
725 LiO2 Lithium dioxide   
726 NaO2 Sodium superoxide   
727 CCO Dicarbon monoxide 3ΣC∞v
728 CCO Dicarbon monoxide 1ΠC∞v
729 NCO isocyanato radical 2ΠC∞v
730 BO2- Boron dioxide anion 1ΣgD∞h
731 N2O Nitrous oxide 1ΣC∞v
732 N2O- Nitrous oxide anion 2A'Cs
733 NNS Nitrogen sulfide 1ΣC∞v
734 CO2 Carbon dioxide 1ΣgD∞h
735 CO2- Carbon dioxide anion 2A1C2v
736 CO2+ Carbon dioxide cation 2ΠC∞v
737 OCS Carbonyl sulfide 1ΣC∞v
738 CS2 Carbon disulfide 1ΣgD∞h
739 CS2- Carbon disulfide anion 2A1C2v
740 TiO2 Titanium dioxide 1A1C2v
741 GeO2 Germanium dioxide 1ΣgD∞h
742 OCSe Carbonyl selenide 1ΣC∞v
743 SCSe Carbon sulfide selenide   
744 GeS2 Germanium disulfide 1ΣGD∞h
745 NO2 Nitrogen dioxide 2A1C2v
746 NO2+ Nitrogen dioxide cation 1ΣGD∞h
747 NSO sulfinyl amidogen   
748 SNO Nitrogen oxide sulfide   
749 O3 Ozone 1A1Cs
750 SO2 Sulfur dioxide 1A1C2v
751 SSO Disulfur monoxide 1A'Cs
752 S3 Sulfur trimer 1A1C2v
753 S3 Sulfur trimer   
754 S3+ Sulfur trimer cation 2B2C2v
755 SeO2 Selenium dioxide 1A1C2v
756 SeO2+ Selenium dioxide cation 2A1C2v
757 HCCO ketenyl radical 2ΠC∞v
758 HCCO ketenyl radical 2A"Cs
759 HCNO fulminic acid 1ΣC∞v
760 HCOO formate neutral radical 2A'Cs
761 HOCO Hydrocarboxyl radical 1A'cis
762 HOCO Hydrocarboxyl radical 1A'trans
763 O3H+ protonated ozone 1A'Cs
764 O3H+ protonated ozone   
765 C2H2O Oxirene 1A1C2v
766 CH2CO Ketene 1A1C2v
767 CH2CS Thioketene   
768 Be(OH)2 Beryllium hydroxide   
769 Mg(OH)2 Magnesium dihydroxide 1AC2
770 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
771 NH2NO Nitrosamide 1AC1
772 H2COO Dioxymethyl radical 2A'Cs
773 H2COO+ dioxymethyl cation 2A'Cs
774 HCOOH Formic acid 1A'Cs
775 HCOOH Formic acid   
776 H2O3 Hydrogen trioxide 1AC2
777 CH2BOH hydroxy(methylene)borane 1A'Cs
778 BH3CO Borane carbonyl 1A1C3v
779 CH3BO Borane, methyloxo- 1A1C3v
780 CH2COH+ ketene, protonated   
781 CHONH2 formamide 1A'Planar
782 CHONH2 formamide 1ANon-Planar
783 CNOH3 1,2-oxaziridine 1AC1
784 HOCHNH hydroxymethylimine 1A'CS H all up
785 HOCHNH hydroxymethylimine 1A'CS OH down
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 H2CONH2+ protonated formamide 1A'Cs
795 NH2CHOH+ Formamide, O-protonated   
796 CH3SSH Hydrogen methyl disulfide   
797 HSCH2SH Methanedithiol   
798 C2H4OH+ ethylene oxide, protonated 1A'Cs
799 CH3CH2SH ethanethiol 1A'Cs
800 CH3SCH3 Dimethyl sulfide 1A1C2v
801 CH3SCH3+ dimethyl sulfide cation   
802 CNF iso cyanogen fluoride 1ΣC∞v
803 BrCN Cyanogen bromide 1ΣC∞v
804 FBO Boron monofluoride monoxide   
805 MgF2 Magnesium fluoride 1ΣgD∞h
806 BeBr2 Beryllium bromide   
807 FCO Carbonyl fluoride 2A'Cs
808 FCO+ Carbonyl fluoride cation 1ΣC∞v
809 ClCO carbonyl monochloride 2A'Cs
810 BF2 Boron difluoride radical 2A1C2v
811 FNO Nitrosyl fluoride 1A'Cs
812 ClNO Nitrosyl chloride 1A'Cs
813 FNS Thionitrosyl fluoride 1A'Cs
814 FSN Thiazyl fluoride 1A'Cs
815 OPCl Phosphorus oxychloride   
816 CF2 Difluoromethylene 1A1D∞h
817 CFCl chlorofluoromethylene 1A'Cs
818 SiF2 Silicon difluoride 3B1C2v
819 CCl2- dichloromethylene anion 2B1C2v
820 GeF2 Germanium difluoride 1A1C2v
821 GeCl2 Germanium dichloride 1A1C2v
822 FOO+ Fluorine dioxide cation   
823 OClO Chlorine dioxide 2B1D∞h
824 OClO- Chlorine dioxide anion 1A'Cs
825 ClSO Sulfur chloride oxide 2A"Cs
826 BrOO Bromine dioxide   
827 OBrO Bromine dioxide radical 2B1C2v
828 PF2 Phosphorus difluoride   
829 PF2+ Phosphorus difluoride cation   
830 FClO chlorosyl fluoride 1A'Cs
831 ClOF Chlorine hypofluorite 1A'Cs
832 SF2 sulfur difluoride 1A1C2v
833 SF2- sulfur difluoride anion 2A'Cs
834 SF2- sulfur difluoride anion 2ΠD∞h
835 SCl2 Sulfur dichloride 1A1C2v
836 SeF2 Selenium difluoride   
837 SeCl2 Selenium Dichloride   
838 SBr2 Sulfur dibromide   
839 SeBr2 Selenium dibromide   
840 Br3- tribromide anion   
841 SFCl Sulfur chloride fluoride   
842 HCCF Fluoroacetylene 1ΣC∞v
843 HFCO+ formyl fluoride cation 2A'Cs
844 CHF2 difluoromethyl radical 2ACs
845 CHF2+ difluoromethyl cation   
846 CHFCl Chlorofluoromethyl radical   
847 CHFCl+ Chlorofluoromethyl cation   
848 CHCl2+ dichloromethyl cation   
849 NHF2 difluoramine   
850 NHCl2 dichloroamine   
851 CH2F2 Methane, difluoro- 1A1C2v
852 SiH2F2 difluorosilane   
853 CH2Cl2 Methylene chloride 1A1C2v
854 CH2BrCl Methane, bromochloro- 1A'Cs
855 CH2Br2 dibromomethane 1A1C2v
856 CH3MgBr Methyl Magnesium Bromide   
857 CH2CHF Ethene, fluoro- 1A'Cs
858 CH2FOH fluoromethanol   
859 KrF2 Krypton difluoride 1ΣGD∞h
860 C4 Carbon tetramer 3ΣgD∞h
861 C4 Carbon tetramer   
862 C4H4 cyclobutadiene 1AgD2h
863 C4H4 Tetrahedrane   
864 CH3CH2CH2CH3 Butane 1AgAnti
865 Li3N trilithium nitride 1A'D3h
866 C2N2 Cyanogen 1ΣgD∞h
867 As4 Arsenic tetramer 1A1Td
868 HCCCN+ Cyanoacetylene cation 2ΠC∞v
869 H2CNCN cyanamide, methylene   
870 HNCCNH Ethenediimine   
871 CH5N3 Guanidine 1AC1
872 CH7N3 triaminomethane   
873 C3O Tricarbon monoxide 1ΣC∞v
874 ONNO NO dimer 1Agtrans C2H
875 ONNO NO dimer 1A1cis C2V
876 S2N2 Disulfur dinitride 1AGD2h
877 NO3- nitrate anion 1A1'D3h
878 SO3 Sulfur trioxide 1A1'D3h
879 SO3-- Sulfate dianion   
880 S4 Sulfur tetramer   
881 S4 Sulfur tetramer   
882 S4 Sulfur tetramer   
883 HNO3 Nitric acid 1A'Cs
884 C3H2O Propadienal   
885 C3H2O Propadienal   
886 C2H2O2 Ethanedial 1AgC2h
887 CH3NO2 Methane, nitro- 1A'Cs
888 H3AlO3 Aluminum hydroxide   
889 CH2CHCHO Acrolein 1A'Cs
890 NH2CONH2 Urea 1A1C2v
891 CH3COCH2 Acetonyl radical 2A"Cs
892 HCONHCH3 N-methylformamide 1A'CS trans
893 Li2F2 Lithium fluoride dimer   
894 CF2O Carbonic difluoride 1A1C2v
895 CF2O+ Carbonic difluoride cation   
896 Cl2CS Thiophosgene 1A1C2v
897 BF3 Borane, trifluoro- 1A'D3h
898 BF3+ boron trifluoride cation   
899 AlF3 Aluminum trifluoride 1A1'D3h
900 BCl3 Borane, trichloro- 1A1'D3h
901 BCl3+ Boron Trichloride cation   
902 GaF3 Gallium trifluoride 1A1'D3h
903 CF2Cl difluorochloromethyl radical   
904 CFCl2 dichlorofluoromethyl radical   
905 FOOF Perfluoroperoxide 1AC2
906 ClO2F Chloryl fluoride 1A'Cs
907 SSCl2 Thiothionyl chloride   
908 NF3 Nitrogen trifluoride 1A1C3v
909 NCl3 nitrogen trichloride 1A1C3v
910 SF3 Sulfur trifluoride 2A'Cs
911 HClO3 Chloric Acid 1A'Cs
912 HClO3 Chloric Acid 1AC1
913 CHF3 Methane, trifluoro- 1A1C3v
914 SiHF3 trifluorosilane   
915 CHBrF2 Methane, bromodifluoro- 1A'Cs
916 AsF3H+ Arsenic trifluoride, protonated   
917 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
918 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
919 C2H4F2 1,2-difluoroethane 1AgC2H anti
920 C2H4F2 1,2-difluoroethane 1AC2 gauche
921 CH2CHCH2F Allyl Fluoride   
922 CH2CHCH2F Allyl Fluoride   
923 CH3CHFCH3 2-Fluoropropane 1A'Cs
924 B5H9 pentaborane9   
925 C3O2 Carbon suboxide 1ΣGD∞h
926 B2O3 diboron trioxide   
927 B2O3 diboron trioxide   
928 C3H3NO Isoxazole 1A'Cs
929 SO2F2 Sulfuryl fluoride 1A1C2v
930 CF3Cl Methane, chlorotrifluoro- 1A1C3v
931 CF2Cl2 difluorodichloromethane 1A1C2v
932 CHCl2CCH 3,3-dichloropropyne   
933 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
934 N2O4 Dinitrogen tetroxide 1AgD2d
935 C3H2O3 vinylene carbonate   
936 C3H6O3 1,3,5-Trioxane 1A1C1
937 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
938 C7H7 cycloheptatrienyl radical 2A2C2v
939 SF6 Sulfur Hexafluoride 1A1GOh
940 C6H5CHO benzaldehyde 1A'Cs

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 HeH Helium hydride heh  
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 NaH- sodium hydride anion nah-  
16 KH Potassium hydride kh  
17 KH+ Potassium hydrogen cation kh+  
18 CuH Copper monohydride cuh  
19 Ca Calcium atom ca  
20 Ca- Calcium atom anion ca-  
21 Ca+ Calcium atom cation ca+  
22 Zn Zinc atom zn  
23 Zn- Zinc atom anion zn-  
24 Zn+ Zinc atom cation zn+  
25 MgH- magnesium monohydride anion mgh-  
26 MgH+ magnesium monohydride cation mgh+  
27 ZnH Zinc monohydride znh  
28 CaH2 Calcium Hydride cah2  
29 ZnH2 Zinc hydride znh2  
30 AlH aluminum monohydride alh  
31 ScH+ Scandium monohydride cation sch+  
32 BH2 boron dihydride bh2  
33 AlH2 aluminum dihydride alh2  
34 AlH2- aluminum dihydride anion alh2-  
35 AlH2+ aluminum dihydride cation alh2+  
36 BH3- boron trihydride anion bh3-  
37 AlH4- Aluminum tetrahydride anion alh4-  
38 Ti Titanium atom ti  
39 Ti- Titanium atom anion ti-  
40 Ti+ Titanium atom cation ti+  
41 Sn Tin atom sn  
42 Sn+ Tin cation sn+  
43 SiH2- silicon dihydride anion sih2-  
44 SiH2+ silicon dihydride cation sih2+  
45 GeH2 germylene geh2  
46 SiH3- Silyl anion sih3-  
47 CH4+ Methane cation ch4+  
48 SiH4+ Silane cation sih4+  
49 SnH4 Stannane snh4  
50 As- Arsenic anion as-  
51 Sb Antimony atom sb  
52 NH Imidogen nh  
53 PH- phosphorus monohydride anion ph-  
54 PH+ phosphorus monohydride cation ph+  
55 SbH Antimony monohydride sbh  
56 ND2 Amidogen-d2 nd2  
57 NH2- amino anion nh2-  
58 PH2 Phosphino radical ph2  
59 PH2- Phosphino anion ph2-  
60 PH2+ Phosphino cation ph2+  
61 AsH2 Arsenic dihydride ash2  
62 ND3 Ammonia-d3 nd3  
63 AsH3 Arsine ash3  
64 SbH3 Stibine sbh3  
65 Cr Chromium atom cr  
66 Te Tellurium atom te  
67 Te+ Tellurium atom cation te+  
68 DO Hydroxyl-d od  
69 DS Mercapto-d ds  
70 CrH Chromium hydride crh  
71 TeH Telluryl radical teh  
72 D2O Deuterium oxide d2o  
73 D2S Hydrogen sulfide-d2 d2s  
74 H2Te Hydrogen Telluride h2te  
75 H3S+ Sulfonium cation h3s+  
76 Mn Manganese atom mn  
77 I Iodine atom iodine  
78 I- Iodine atom anion iodine-  
79 I+ Iodine atom cation iodine+  
80 DCl Hydrochloric acid-d dcl  
81 HI Hydrogen iodide hi  
82 HI+ Hydrogen iodide cation hi+  
83 H2F+ dihydrogen fluoride cation h2f+  
84 H2I+ Iodonium h2i+  
85 Fe Iron atom fe  
86 Xe Xenon atom xe  
87 XeH+ Xenon, protonated xeh+  
88 Co Cobalt atom cobalt  
89 Ni Nickel atom ni  
90 NaLi- lithium sodium anion lina-  
91 NaLi+ lithium sodium cation lina+  
92 LiK Lithium Potassium lik  
93 NaK Sodium Potassium nak  
94 NaK+ Sodium Potassium diatomic cation nak+  
95 K2 Potassium diatomic k2  
96 Cu2 Copper diatomic cu2  
97 Mg2- magnesium diatomic anion mg2-  
98 Mg2+ magnesium diatomic cation mg2+  
99 Al2 Aluminum diatomic al2  
100 Al2- aluminum diatomic anion al2-  
101 Al2+ aluminum diatomic cation al2+  
102 LiBH4 Lithium borohydride libh4  
103 BC+ boron monocarbide cation bc+  
104 SiC+ silicon monocarbide cation sic+  
105 Si2 Silicon diatomic si2  
106 Si2- silcon diatomic anion si2-  
107 Si2+ silcon diatomic cation si2+  
108 C2H+ Ethynyl cation c2h+  
109 ZnCH2 Zinc methylene znch2  
110 CCH2 vinylidene vinylidene  
111 CuCH3 monomethyl copper cuch3  
112 ZnCH3 Zinc monomethyl znch3  
113 C2H4- Ethylene anion c2h4-  
114 CH3CH methylmethylene ch3ch  
115 CH2SiH2 silaethylene ch2sih2  
116 C2H5+ Ethyl cation c2h5+  
117 CH3SiH3 methyl silane ch3sih3  
118 GeH3CH3 methyl germane geh3ch3  
119 AlN- aluminum mononitride anion aln-  
120 AlN+ aluminum mononitride cation aln+  
121 AlN Aluminum nitride aln  
122 CP Carbon monophosphide cp  
123 CP- carbon monophosphide anion cp-  
124 CP+ carbon monophosphide cation cp+  
125 SiN Silicon nitride sin  
126 SiN- silicon mononitride anion sin-  
127 SiN+ silicon mononitride cation sin+  
128 SiP+ Silicon monophosphide cation sip+  
129 TiN Titanium mononitride tin  
130 PN- phosphorus nitride anion pn-  
131 PN+ phosphorus nitride cation pn+  
132 P2- phosphorus diatomic anion p2-  
133 P2+ phosphorus diatomic cation p2+  
134 SbN Antimony nitride sbn  
135 As2 Arsenic diatomic as2  
136 HNB hydrogen nitrogen boron hnb  
137 HNC hydrogen isocyanide hnc  
138 HCN- Hydrogen cyanide anion hcn-  
139 HCP Phosphaethyne hcp  
140 NNH Dinitrogen monohydride nnh  
141 HPO Hydrogen phosphorus oxide hpo  
142 HPO+ Hydrogen phosphorus oxide cation hpo+  
143 HCNH+ N-protonated HCN hcnh+  
144 P2H4 Diphosphine p2h4  
145 CH3PH2 Methyl phosphine ch3ph2  
146 CH3NH3+ protonated methylamine ch3nh3+  
147 KO Potassium monoxide ko  
148 KO+ Potassium monoxide cation ko+  
149 CuO Copper Monoxide cuo  
150 BeO- Beryllium monoxide anion beo-  
151 BeS beryllium sulfide bes  
152 MgO magnesium oxide mgo  
153 MgO- magnesium oxide anion mgo-  
154 MgO+ magnesium oxide cation mgo+  
155 MgS magnesium sulfide mgs  
156 MgS- magnesium sulfide anion mgs-  
157 MgS+ magnesium sulfide cation mgs+  
158 CaS Calcium sulfide cas  
159 ZnO zinc monoxide zno  
160 ZnS Zinc sulfide zns  
161 BeS- Beryllium monosulfide anion bes-  
162 BeS+ Beryllium monosulfide cation bes+  
163 AlO Aluminum monoxide alo  
164 BS boron sulfide bs  
165 BS- boron monosulfide anion bs-  
166 BS+ boron monosulfide cation bs+  
167 AlS Aluminum sulfide als  
168 AlS- aluminum monosulfide anion als-  
169 AlS+ aluminum monosulfide cation als+  
170 CS carbon monosulfide cs  
171 CS- carbon monosulfide anion cs-  
172 CS+ carbon monosulfide cation cs+  
173 SiO- silicon monoxide anion sio-  
174 SiO+ silicon monoxide cation sio+  
175 SiS- silicon monosulfide anion sis-  
176 SiS+ silicon monosulfide cation sis+  
177 CSe- Carbon monoselenide anion cse-  
178 CSe+ Carbon monoselenide cation cse+  
179 NS+ nitrogen sulfide cation ns+  
180 PO- phosphorus monoxide anion po-  
181 PO+ phosphorus monoxide cation po+  
182 PS- phosphorus monosulfide anion ps-  
183 PS+ phosphorus monosulfide cation ps+  
184 AsO Arsenic monoxide aso  
185 SO- sulfur monoxide anion so-  
186 S2- sulfur diatomic anion s2-  
187 S2+ sulfur diatomic cation s2+  
188 SeO- selenium monoxide anion seo-  
189 SeO+ selenium monoxide cation seo+  
190 SeS Selenium monosulfide ses  
191 SeS- selenium monosulfide anion ses-  
192 SeS+ selenium monosulfide cation ses+  
193 TeO Tellurium monoxide teo  
194 Se2- selenium diatomic anion se2-  
195 Se2+ selenium diatomic cation se2+  
196 Te2 Tellurium diatomic te2  
197 NaOH sodium hydroxide naoh  
198 KOH Potassium hydroxide koh  
199 MgOH magnesium hydroxide mgoh  
200 CaOH Calcium monohydroxide caoh  
201 HCS Thioformyl radical hcs  
202 HCS- Thioformyl anion hcs-  
203 HCS+ Thioformyl cation hcs+  
204 HNS Sulfur imide hns  
205 HNS- Sulfur imide anion hns-  
206 HO2- Hydroperoxy anion ho2-  
207 CH3O Methoxy radical ch3o  
208 CH3S thiomethoxy ch3s  
209 NH3S sulfidoazane nh3s  
210 H3O2+ hydrogen peroxide, protonated h3o2+  
211 CH3SeH Methane selenol ch3seh  
212 CH3SH2+ protonated methylsulfide ch3sh2+  
213 H2ONH3 Water Ammonia Dimer h2onh3  
214 KF Potassium Fluoride kf  
215 NaCl- sodium chloride anion nacl-  
216 KCl Potassium Chloride kcl  
217 CuF Copper monofluoride cuf  
218 LiBr- lithium bromide anion libr-  
219 LiBr+ lithium bromide cation libr+  
220 CuCl Copper monochloride cucl  
221 NaBr Sodium Bromide nabr  
222 NaBr- sodium bromide anion nabr-  
223 NaBr+ sodium bromide cation nabr+  
224 KBr Potassium Bromide kbr  
225 LiI Lithium Iodide lii  
226 NaI Sodium Iodide nai  
227 KI Potassium Iodide ki  
228 BeF Beryllium monofluoride bef  
229 BeCl beryllium monochloride becl  
230 MgF Magnesium monofluoride mgf  
231 MgF- magnesium fluoride anion mgf-  
232 CaF Calcium monofluoride caf  
233 MgCl magnesium monochloride mgcl  
234 MgCl- magnesium monochloride anion mgcl-  
235 MgCl+ magnesium monochloride cation mgcl+  
236 CaCl calcium monochloride cacl  
237 TiCl Titanium Monochloride ticl  
238 ZnF- Zinc monofluoride anion znf-  
239 ZnF+ Zinc monofluoride cation znf+  
240 ZnCl Zinc monochloride zncl  
241 BeCl- beryllium monochloride anion becl-  
242 BeCl+ beryllium monochloride cation becl+  
243 AlF- Aluminum monofluoride anion alf-  
244 AlF+ Aluminum monofluoride cation alf+  
245 BCl boron monochloride bcl  
246 BCl- boron monochloride anion bcl-  
247 BCl+ boron monochloride cation bcl+  
248 AlCl- aluminum monochloride anion alcl-  
249 AlCl+ aluminum monochloride cation alcl+  
250 AlI Aluminum monoiodide ali  
251 CF- carbon monofluoride anion cf-  
252 CCl carbon monochloride ccl  
253 CCl- carbon monochloride anion ccl-  
254 CCl+ carbon monochloride cation ccl+  
255 SiCl- silicon monochloride anion sicl-  
256 SiCl+ silicon monochloride cation sicl+  
257 NF nitrogen fluoride nf  
258 NCl- nitrogen monochloride anion ncl-  
259 PF phosphorus monofluoride pf  
260 PF- phosphorus monofluoride anion pf-  
261 PF+ phosphorus monofluoride cation pf+  
262 PCl phosphorus chloride pcl  
263 PCl- phosphorus monochloride anion pcl-  
264 PCl+ phosphorus monochloride cation pcl+  
265 SbF Antimony monofluoride sbf  
266 SbCl Antimony monochloride sbcl  
267 ClO- chlorine monoxide anion clo-  
268 SF- sulfur monofluoride anion sf-  
269 SCl- sulfur monochloride anion scl-  
270 IO Iodine monoxide io  
271 ClF- clorine monofluoride anion clf-  
272 BrF- bromine fluoride anion brf-  
273 BrF+ bromine fluoride cation brf+  
274 BrCl- bromine chloride anion brcl-  
275 BrCl+ bromine chloride cation brcl+  
276 IF Iodine monofluoride if  
277 ICl Iodine monochloride icl  
278 IBr Iodine monobromide ibr  
279 I2 Iodine diatomic i2  
280 I2+ Iodine diatomic cation i2+  
281 DOCl Hypochlorous acid-d docl  
282 HOI Hypoiodous acid hoi  
283 FHF Hydrogen difluoride fhf  
284 H2F2 Hydrogen fluoride dimer h2f2  
285 SiH3Br bromosilane sih3br  
286 CH3I methyl iodide ch3i  
287 SiH3I Silyl Iodide sih3i  
288 C3+ carbon trimer cation c3+  
289 C3H3 cyclopropenyl radical cpr  
290 C3H3 Propargyl radical propargyl  
291 C3H3- Propargyl anion c3h3-  
292 C3H3+ cyclopropenyl cation cpr+  
293 C3H3+ Propargyl cation c3h3+  
294 C3H5+ Allyl cation allyl+  
295 CH3CHCH 1-propenyl radical ch3chch  
296 Zn(CH3)2 dimethyl zinc dmz  
297 C3H6 Cyclopropane c3h6  
298 SiH2(CH3)2 dimethylsilane dms  
299 KCN Potassium cyanide kcn  
300 CuCN Copper cyanide cucn  
301 N3- azide anion n3-  
302 HCCN cyanomethylene hccn  
303 HCNN diazomethyl radical hcnn  
304 CH2N2 diazirine ch2n2  
305 CH2NN diazomethane ch2nn  
306 NH2CN cyanamide cyanamide  
307 CH3CN- acetonitrile anion ch3cn-  
308 CH3CN+ Acetonitrile cation ch3cn+  
309 CH3NC methyl isocyanide ch3nc  
310 CHNCH2 2H-Azirine c157164  
311 CHNHCH 1H-Azirine chnhch  
312 H2CCNH Ethenimine ch2cnh  
313 H2CNCH methyleneaminomethylene ch2nch  
314 HCCNH2 Ethynamine hccnh2  
315 NCNH3+ Cyanamide, protonated ncnh3+  
316 CH2CHNH vinylazine ch2chnh  
317 CH3CHN methylmethaniminyl radical ch3chn  
318 NHCHNH2 aminomethanimine cn2h4  
319 C2H5N Aziridine c2h5n  
320 CH2CHNH2 aminoethene aminoethene  
321 CH2NCH3 N-methylmethanimine nmm  
322 CH3CHNH ethanimine ethanimine  
323 NH2BHNH2 diaminoborane nh2bhnh2  
324 C2H5NH+ Protonated Aziridine c2h5nh+  
325 NH2CH2NH2 diaminomethane nh2ch2nh2  
326 CH3NHCH3 Dimethylamine ch3nhch3  
327 CH3PHCH3 dimethylphosphine ch3phch3  
328 NH2CH2NH3+ diaminoethane, protonated pdam  
329 (CH3)2NH2+ dimethylammonium cation dmam  
330 CH3CH2NH3+ ethylamine, protonated pea  
331 CNO- fulminate cno-  
332 NCO- cyanate nco-  
333 SCN thiocyanato radical scn  
334 SCN- thiocyanide anion scn-  
335 BO2 Boron dioxide bo2  
336 BO2+ Boron dioxide cation bo2+  
337 N2O+ Nitrous oxide cation n2o+  
338 PPO Phosphorus oxide phosphide ppo  
339 OCS+ Carbonyl sulfide cation cos+  
340 SiO2 silicon dioxide sio2  
341 CS2+ Carbon disulfide cation cs2+  
342 SiS2 Silicon disulfide sis2  
343 CSe2 Carbon diselenide cse2  
344 SCTe Carbon sulfide Telluride scte  
345 NO2- Nitrogen dioxide anion no2-  
346 PO2 Phosphorus dioxide po2  
347 PO2- Phosphorus dioxide anion po2-  
348 PO2+ Phosphorus dioxide cation po2+  
349 AsO2 Aresenic dioxide aso2  
350 O3- Ozone anion o3-  
351 O3+ Ozone cation o3+  
352 SO2- Sulfur dioxide anion so2-  
353 SO2+ Sulfur dioxide cation so2+  
354 S3- Sulfur trimer anion s3-  
355 TeO2 Tellurium Dioxide teo2  
356 CS2H+ Carbon disulfide, protonated cs2h+  
357 HNCO Isocyanic acid hnco  
358 HOCN cyanic acid hocn  
359 HNCS Isothiocyanic acid hncs  
360 HSCN thiocyanic acid hscn  
361 HCO2- formate anion hco2-  
362 HNNO nitrosoazane hnno  
363 HNNO+ Nitrous oxide, N-protonated hnno+  
364 NNOH+ Nitrous Oxide, O-protonated nnoh+  
365 HOCO+ Hydrocarboxyl cation hoco+  
366 HNO2 Nitrous acid hno2  
367 HNO2+ nitrous acid cation hno2+  
368 SO2H+ protonated sulfur dioxide so2h+  
369 CH2CO+ Ketene cation ch2co+  
370 HCCOH ethynol hccoh  
371 CH2O2 Dioxirane diox  
372 HSSSH trisulfane hsssh  
373 NaOCH3 Sodium methoxide naoch3  
374 CH2CHO Vinyloxy radical ch2cho  
375 CH3CO Acetyl radical ch3co  
376 CH3CO- Acetyl anion ch3co-  
377 CH3CO+ acetyl cation ch3co+  
378 CH2NOH formaldoxime ch2noh  
379 CH3NO nitrosomethane ch3no  
380 CHSNH2 thioformamide chsnh2  
381 CH2OOH CH2OOH radical ch2ooh  
382 CH3OO methylperoxy radical ch3oo  
383 CH3OO- methylperoxy anion ch3oo-  
384 CH3OO+ methylperoxy cation ch3oo+  
385 CH2CHOH ethenol ch2choh  
386 CH3CHS Thioacetaldehyde ch3chs  
387 NH3CHO+ Formamide, N-Protonated nh3cho+  
388 CH2(OH)2 methanediol ch2o2h2  
389 CH3OOH Methyl peroxide ch3ooh  
390 H2OH2CO water formaldehyde dimer h2oh2co  
391 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
392 CH3CH2O Ethoxy radical ethoxy  
393 CH3CHOH 1-hydroxy-ethyl radical ch3choh  
394 CH3CHOH+ acetaldehyde, protonated ch3choh+  
395 CH3OCH2 methoxymethyl radical ch3och2  
396 NH2CH2OH aminomethanol nh2ch2oh  
397 CH3CH2OH Ethanol etoh  
398 CH3OCH3 Dimethyl ether meome  
399 CH3SeCH3 dimethylselenide dmse  
400 CH3OHH2O methanol water dimer ch3ohh2o  
401 H2OCH3OH water methanol dimer h2och3oh  
402 CuF2 Copper difluoride cuf2  
403 ZnF2 Zinc difluoride znf2  
404 FCN Cyanogen fluoride fcn  
405 ClCN chlorocyanogen clcn  
406 ICN Cyanogen iodide icn  
407 BeF2 Beryllium fluoride bef2  
408 BeCl2 Beryllium chloride becl2  
409 MgCl2 Magnesium dichloride mgcl2  
410 CaCl2 Calcium Chloride cacl2  
411 ZnCl2 Zinc dichloride zncl2  
412 CaBr2 Calcium dibromide cabr2  
413 CaF2 Calcium difluoride caf2  
414 BrNO Nitrosyl bromide brno  
415 INO Nitrosyl iodide ino  
416 CF2- Difluoromethylene anion cf2-  
417 CF2+ Difluoromethylene cation cf2+  
418 SiF2 Silicon difluoride sif2  
419 SiF2+ Silicon difluoride cation sif2+  
420 CCl2 dichloromethylene ccl2  
421 CCl2+ dichloromethylene cation ccl2+  
422 SiCl2 Dichlorosilylene sicl2  
423 CBr2 dibromomethylene cbr2  
424 FOO Dioxygen monofluoride radical foo  
425 ClOO chloroperoxy radical cloo  
426 ClOO+ chloroperoxy cation cloo+  
427 OClO+ Chlorine dioxide cation oclo+  
428 ClS2 Sulfur chloride cls2  
429 NF2 Difluoroamino radical nf2  
430 NF2+ Difluoroamino cation nf2+  
431 F2O Difluorine monoxide f2o  
432 SF2+ sulfur difluoride cation sf2+  
433 Cl2O Dichlorine monoxide cl2o  
434 BrOCl Bromine hypochlorite brocl  
435 BrOBr Bromine oxide brobr  
436 F3- trifluoride anion f3-  
437 Cl3- trichloride anion cl3-  
438 I3- triiodide i3-  
439 HCCF+ fluoroacetylene cation hccf+  
440 HCCCl Chloroacetylene hcccl  
441 HCCBr bromoacetylene hccbr  
442 HFCO formyl fluoride hfco  
443 COHCl Formyl chloride cohcl  
444 COHBr Formyl bromide cohbr  
445 BHF2 Difluoroborane bhf2  
446 BHCl2 Borane, dichloro- bhcl2  
447 CHCl2 dichloromethyl radical chcl2  
448 CHBr2 dibromomethyl radical chbr2  
449 HOClO Chlorous acid hoclo  
450 CH2FCl fluorochloromethane ch2fcl  
451 CH2BrF Methane, bromofluoro- ch2fbr  
452 CH2FI fluoroiodomethane ch2fi  
453 CH2ClI chloroiodomethane ch2cli  
454 CH2BrI bromoiodomethane ch2bri  
455 CH2I2 Diiodomethane ch2i2  
456 SiH2Cl2 dichlorosilane sih2cl2  
457 CH2CHF+ fluoroethene cation ch2chf+  
458 C2H3Cl Ethene, chloro- ch2chcl  
459 C2H3Br vinyl bromide c2h3br  
460 C2H3I Vinyl iodide c2h3i  
461 CH3OCl methyl hypochlorite ch3ocl  
462 CH2CH2Cl 2-chloroethyl radical ch2ch2cl  
463 CHClCH3 1-chloroethyl radical chclch3  
464 C2H5F fluoroethane c2h5f  
465 CH3CH2Cl Ethyl chloride c2h5cl  
466 CH3SiFH2 fluoromethylsilane ch3sifh2  
467 C2H5Br Ethyl bromide etbr  
468 C2H5I Ethyl iodide c2h5i  
469 XeF2 Xenon difluoride xef2  
470 B4H10 Tetraborane(10) b4h10  
471 C4+ Carbon tetramer cation c4+  
472 C4H2 Diacetylene c4h2  
473 C4H2+ diacetlyene cation c4h2+  
474 C2H3CCH 1-Buten-3-yne c2h3cch  
475 H2CCCCH2 Butatriene h2cccch2  
476 C4H6 1-Methylcyclopropene c3100047  
477 C4H6 Cyclobutene c822355  
478 C4H6 Methylenecyclopropane c6142730  
479 CH2CCHCH3 1,2-Butadiene butad12  
480 CH2CHCHCH2 1,3-Butadiene c106990  
481 CH3CCCH3 2-Butyne c503173  
482 CHCCH2CH3 1-Butyne c107006  
483 CH3CHCHCH2 methylallyl radical c4h7  
484 C4H8 methylcyclopropane mcp  
485 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
486 CH2CHCH2CH3 1-Butene bute1  
487 CH3CHCHCH3 2-Butene, (E)- bute2e  
488 CH3CHCHCH3 2-Butene, (Z)- bute2z  
489 B(CH3)3 trimethylborane bme3  
490 Al(CH3)3 trimethyl aluminum tma  
491 C(CH3)3 Tert-butyl radical tbutyl  
492 CH2CH(CH3)2 Isobutyl radical isobutyl  
493 CH3CHCH2CH3 2-Butyl radical butyl2  
494 CH3CH(CH3)CH3 Isobutane isobutane  
495 SiH(CH3)3 trimethylsilane trimsi  
496 C2N2+ Cyanogen cation c2n2+  
497 P4 Phosphorus tetramer p4  
498 HCCCN Cyanoacetylene hcccn  
499 C3H3N acrylonitrile ch2chcn  
500 C3H3N+ acrylonitrile cation ch2chcn+  
501 CH3N3 methyl azide ch3n3  
502 NH2CCNH2 Diaminoacetylene daa  
503 NH2CH2CN Aminoacetonitrile aan  
504 CH3NHN2+ methyl azide, protonated ch3nhn2+  
505 C2H5CN ethyl cyanide c2h5cn  
506 C4H6 Bicyclo[1.1.0]butane c157335  
507 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
508 H2NCHCHNH2 diaminoethylene dae  
509 CH6N3+ guanidinium ch6n3+  
510 C3H7N Cyclopropylamine cpram  
511 C3H7N Azetidine azet  
512 C4H8 cyclobutane cbutane  
513 C2H8N2 Ethylenediamine ethdiam  
514 CH3NHNHCH3 dimethyl hydrazine dmh  
515 CH3CH(NH2)CH3 2-Propanamine pram2  
516 N(CH3)3 Trimethylamine trimeam  
517 NH2CH2CH2CH3 1-Propanamine pram1  
518 P(CH3)3 trimethylphosphine tmp  
519 N(SiH3)3 trisilylamine tsa  
520 As(CH3)3 trimethyl arsine tmas  
521 (CH3)3NH+ protonated trimethyl amine ptma  
522 C3H7NH3+ n-propylamine, protonated c3h7nh2  
523 Li2O2 dilithium dioxide li2o2  
524 Na2O2 disodium dioxide na2o2  
525 K2O2 dipotassium dioxide k2o2  
526 B2O2 Diboron dioxide b2o2  
527 CO3 Carbon trioxide co3  
528 CO3-- carbonate co3--  
529 CS3-- Carbonotrithioate cs3--  
530 NO3 Nitrogen trioxide no3  
531 NO3+ nitrogen trioxide cation no3+  
532 SO3- Sulfur trioxide anion so3-  
533 SO3+ Sulfur trioxide cation so3+  
534 SeO3 selenium trioxide seo3  
535 TeO3 Tellurium trioxide teo3  
536 HCO3- bicarbonate anion hco3-  
537 HSO3 Hydroxysulfonyl radical hso3  
538 NH2NO2 nitramide nh2no2  
539 C2H2CO cyclopropenone c2h2co  
540 HCCCHO 2-propynal hcccho  
541 C2H2O2+ Ethanedial cation c2h2o2+  
542 H2CO3 Carbonic acid h2co3  
543 H2CS3 thiocarbonic acid h2cs3  
544 H2NO3+ Nitric Acid, Protonated h2no3+  
545 H2SO3 Sulfurous acid h2so3  
546 C2H3NO Nitrosoethylene c2h3no  
547 CH3NCO methylisocyante ch3nco  
548 HOCH2CN cyanomethanol hoch2cn  
549 CH3COO- acetate anion ch3coo-  
550 CH3ONO Methyl nitrite ch3ono  
551 NH2COOH Carbamic acid nh2cooh  
552 H3BO3 Boric acid h3bo3  
553 H3CO3+ carbonic acid, protonated h3co3+  
554 C3H4O 2-Propyn-1-ol c107197  
555 C3H4O allenol c9000071  
556 C3H4O Cyclopropanone cpone  
557 C3H4O Methylketene c6004440  
558 NH2CONH2+ Urea cation urea+  
559 NH2CSNH2 Thiourea thiourea  
560 C2H4O2 1,3-dioxetane c2h4o2  
561 CH3COOH Acetic acid ch3cooh  
562 CH3OCHO methyl formate ch3ocho  
563 CHOCH2OH hydroxy acetaldehyde haa  
564 NH2COOH2+ Carbamic acid, O-protonated nh2cooh2+  
565 NH3COOH+ protonated Carbamic acid nh3cooh+  
566 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
567 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
568 HCOOHH2O Formic acid water dimer hcoohh2o  
569 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
570 CH2C(OH)NH2 1-amino vinyl alchohol ava  
571 CH3C(OH)=NH Ethaninidic acid eia  
572 CH3CHNOH Acetaldoxime acetaldoxime  
573 CH3CONH2 Acetamide acetamide  
574 CH3CSNH2 Ethanethioamide ch3csnh2  
575 CH5N2O+ urea, N-protonated ch4n2o+  
576 H2NCOHNH2+ urea, protonated ureah+  
577 C2H5OO ethylperoxy radical c2h5oo  
578 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
579 C3H5OH Cyclopropanol cproh  
580 C3H6O 2-Propen-1-ol c107186  
581 C3H6O Acetone enol enol  
582 C3H6O Oxetane oxetane  
583 C3H6O Propylene oxide prox  
584 CH3CH2CHO Propanal propanal  
585 CH3COCH3 Acetone acetone  
586 CH3COCH3- acetone anion ch3coch3-  
587 C3H6S Thietane thietane  
588 C3H6S Thiirane, methyl- methiirane  
589 CH3CSCH3 Thioacetone ch3csch3  
590 C2H6O2 1,2-Ethanediol ethdiol  
591 CH3OOCH3 dimethylperoxide dmp  
592 CH3SOCH3 Dimethyl sulfoxide dmso  
593 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
594 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
595 CH3COHCH3+ acetone, protonated acetoneh+  
596 HOCH2CH2NH2 monoethanolamine mea  
597 C3H7OH 1-Propanol proh  
598 CH3CHOHCH3 Isopropyl alcohol isoproh  
599 CH3OC2H5 Ethane, methoxy- etome  
600 C3H7SH 1-Propanethiol prsh  
601 CH3CHSHCH3 2-Propanethiol isoprsh  
602 CH3SCH2CH3 Ethane, (methylthio)- etsme  
603 H2OCH3OCH3 water dimethylether dimer h2och3och3  
604 Na2F2 Sodium Fluoride Dimer na2f2  
605 Na2Cl2 Disodium dichloride na2cl2  
606 C2F2 difluoroacetylene c2f2  
607 C2Cl2 dichloroacetylene c2cl2  
608 C2Cl2+ dichloroacetylene cation c2cl2+  
609 FNO2 Nitryl fluoride fno2  
610 FONO Nitrosyl hypofluorite fono  
611 ClNO2 Nitryl chloride clno2  
612 ClONO chlorine nitrite clono  
613 BrONO Bromine nitrite brono  
614 N2F2 (Z)-Difluorodiazene n2f2_z  
615 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
616 COFCl Carbonic chloride fluoride cofcl  
617 CCl2O Phosgene cl2co  
618 COBr2 Carbonic dibromide cobr2  
619 BF3- Borane, trifluoro- anion bf3-  
620 BClF2 Chlorodifluoroborane bclf2  
621 AlF2Cl Aluminum chloride difluoride alclf2  
622 ScF3 Scandium trifluoride ScF3  
623 AlFCl2 Aluminum dichloride fluoride alcl2f  
624 AlCl3 Aluminum trichloride alcl3  
625 GaCl3 Gallium trichloride gacl3  
626 BBr3 Boron tribromide bbr3  
627 AlBr3 Aluminum Bromide albr3  
628 ClO3 Chlorine trioxide clo3  
629 ClO3- chlorate anion clo3-  
630 BrO3- Bromate anion bro3-  
631 CF3 Trifluoromethyl radical cf3  
632 CF3- Trifluoromethyl anion cf3-  
633 CF3+ Trifluoromethyl cation cf3+  
634 SiF3 Silicon trifluoride radical sif3  
635 SiF3+ Silicon trifluoride cation sif3+  
636 CCl3 Trichloromethyl radical ccl3  
637 CCl3- Trichloromethyl anion ccl3-  
638 CCl3+ Trichloromethyl cation ccl3+  
639 SiCl3 trichlorosilyl radical sicl3  
640 SiCl3+ trichlorosilyl cation sicl3+  
641 CBr3 tribromomethyl radical cbr3  
642 F2SO Thionyl Fluoride f2so  
643 ClOOCl Dichlorine dioxide cloocl  
644 FSSF Difluorodisulfane fssf  
645 S2F2 Thio-thionyl fluoride s2f2  
646 SOCl2 thionyl chloride socl2  
647 SeOCl2 selenium oxychloride seocl2  
648 NF3- Nitrogen trifluoride anion nf3-  
649 NF3+ Nitrogen trifluoride cation nf3+  
650 PF3 Phosphorus trifluoride pf3  
651 AsF3 Arsenic trifluoride asf3  
652 PCl3 Phosphorus trichloride pcl3  
653 SbF3 Antimony Trifluoride sbf3  
654 AsCl3 Arsenous trichloride ascl3  
655 SbCl3 Antimony Trichloride sbcl3  
656 NBr3 Nitrogen Tribromide nbr3  
657 PBr3 Phosphorus tribromide pbr3  
658 AsBr3 Arsenic tribromide asbr3  
659 NI3 Nitrogen triiodide ni3  
660 PI3 Phosphorus triiodide pi3  
661 ClSSCl Disulfur dichloride s2cl2  
662 ClF3 Chlorine trifluoride clf3  
663 BrF3 Bromine trifluoride brf3  
664 IF3 iodone trifluoride if3  
665 CHF2Cl difluorochloromethane chf2cl  
666 CHFCl2 fluorodichloromethane chfcl2  
667 CDCl3 trichloromethane-d cdcl3  
668 CHCl3 Chloroform chcl3  
669 SiHCl3 Trichlorosilane sihcl3  
670 CHFClBr fluorochlorobromomethane chfclbr  
671 CHBrCl2 Methane, bromodichloro- chbrcl2  
672 CHF2I difluoroiodomethane chf2i  
673 CHBr2F dibromofluoromethane chbr2f  
674 CHFClI fluorochloroiodomethane chfcli  
675 CHCl2I dichloroiodomethane chcl2i  
676 CHClBr2 Methane, dibromochloro- chclbr2  
677 CHBr3 bromoform chbr3  
678 CHI3 Iodoform chi3  
679 NF3H+ protonated nitrogen trifluoride nf3h+  
680 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
681 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
682 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
683 C2H2ClF 1-chloro-1-fluoroethylene c2h2clf  
684 CHFCHCl (E)-1-chloro-2-fluoroethene chfchcle  
685 CHFCHClz (Z)-1-Chloro-2-fluoroethene chfchclz  
686 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
687 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
688 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
689 C2H2Br2 1,1-dibromoethene c2h2br2  
690 CH2FCHO Fluoroacetaldehyde ch2fcho  
691 CH3COF Acetyl fluoride ch3cof  
692 CH2ClCHO chloroacetaldehyde ch2clcho  
693 CH3COCl Acetyl Chloride ch3cocl  
694 CH3CHF2 Ethane, 1,1-difluoro- ch3chf2  
695 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- ch2fch2cl  
696 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
697 CH2ClCH2Cl Ethane, 1,2-dichloro- ch2clch2cl  
698 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
699 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
700 CH2BrCH2Br Ethane, 1,2-dibromo- ch2brch2br  
701 CH2CFCH3 2-fluoropropene 2fpro  
702 CH3CHCHF trans-1-Fluoro-1-propene propene1ft  
703 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
704 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
705 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
706 CH2FCH2OH 2-fluoroethanol ch2fch2oh  
707 CH2ClCH2OH 2-Chloroethanol ch2clch2oh  
708 CH2ClCH2OH2+ 2-chloroethanol, protonated ch2clch2oh2+  
709 CH2FCH2CH3 1-Fluoropropane prf1  
710 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
711 CH3CHClCH3 Propane, 2-chloro- prcl2  
712 CH3CH2CH2Br n-propyl bromide prbr  
713 CH3CHBrCH3 i-propyl bromide iprbr  
714 C3H9O+ trimethyl oxonium cation c3h9o+  
715 C5H4 pentatetraene ptrene  
716 C5H5 cyclopentadienyl radical c5h5  
717 C5H5- cylopentadienyl anion c5h5-  
718 C5H6 1,3-Cyclopentadiene c542927  
719 C5H6 1-Buten-3-yne, 2-methyl- c78808  
720 C5H6 3-Penten-1-yne, (E)- c2004695  
721 C5H6 3-Penten-1-yne, (Z)- c1574409  
722 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
723 C5H6 Cyclopropylacetylene c6746947  
724 C5H6 Propellane propellane  
725 C5H7 1,3-pentadienyl radical pdyl  
726 C5H7 cyclopentenyl radical cpyl  
727 C5H8 1,2-Butadiene, 3-methyl- c598254  
728 C5H8 1,2-Pentadiene c591957  
729 C5H8 1,3-Butadiene, 2-methyl- c78795  
730 C5H8 1,3-Pentadiene, (E)- c2004708  
731 C5H8 1,3-Pentadiene, (Z)- c1574410  
732 C5H8 1,4-Pentadiene c591935  
733 C5H8 1-pentyne a1pentyne  
734 C5H8 2,3-Pentadiene c591968  
735 C5H8 Bicyclo[1.1.1]pentane bcp  
736 C5H8 Cyclobutane, methylene- c1120565  
737 C5H8 Cyclopentene c142290  
738 C5H8 Ethenylcyclopropane c693867  
739 CH3CCCH2CH3 2-Pentyne 2pentyne  
740 C5H10 1-Butene, 2-methyl- c563462  
741 C5H10 2-Butene, 2-methyl- c513359  
742 C5H10 2-Pentene, (E)- c646048  
743 C5H10 2-Pentene, (Z)- c627203  
744 C5H10 Cyclopentane c287923  
745 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
746 CH2CHCH2CH2CH3 1-pentene pentene  
747 C5H11 2-Methylbut-2-yl radical c4348350  
748 C5H12 Butane, 2-methyl- buta2  
749 C5H12 Pentane pentane  
750 C5H12 Propane, 2,2-dimethyl- neopentane  
751 Si(CH3)4 tetramethylsilane tms  
752 N2O3 Dinitrogen trioxide n2o3  
753 C3H2N2 Malononitrile c3h2n2  
754 CH2N4 1H-Tetrazole 1htz  
755 C3H3N2 imidazolyl radical im  
756 C3H3N2- imidizolyl anion im-  
757 C2H3N3 1H-1,2,4-Triazole c288880  
758 C4H4N pyrrolide radical c4h4n  
759 C4H4N- pyrrolide anion c4h4n-  
760 C3H4N2 1H-Imidazole 1himidaz  
761 C3H4N2 1H-Pyrazole 1hpyraz  
762 C3H4N2 2H-Imidazole imid2h  
763 C3H4N2 4H-Imidazole imid4h  
764 C4H5N (E)-2-Butenenitrile c627269  
765 C4H5N (Z)-2-Butenenitrile c1190767  
766 C4H5N 2H-pyrrole pyrrole2  
767 C4H5N 3H-pyrrole pyrrole3  
768 C4H5N Cyclopropanecarbonitrile c5500210  
769 C4H5N Pyrrole pyrrole  
770 CH2CHCH2CN Allylcyanide ch2chch2cn  
771 C4H6N+ pyrrole, alpha-protonated appyr  
772 C4H6N+ pyrrole, beta-protonated bppyr  
773 C4H6N+ pyrrole, protonated ppyr  
774 C3H6N2 3-Aminopropionitrile c151188  
775 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
776 CH3CH2CH2CN Butanenitrile c109740  
777 C5H8 Bicyclo[2.1.0]pentane c185944  
778 C5H8 Spiropentane c157404  
779 C4H9N Cyclobutylamine cbam  
780 C4H9N Pyrrolidine pyrrolidine  
781 C3H10N2 1,2-Diaminopropane diampr12  
782 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
783 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
784 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
785 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
786 NH(C2H5)2 diethylamine dea  
787 NC4H12+ tetramethyl ammonium cation nc4h12+  
788 C3O2+ Carbon suboxide cation c3o2+  
789 MgCO3 Magnesium Carbonate mgco3  
790 BeCO3 Beryllium Carbonate beco3  
791 CaCO3 Calcium Carbonate caco3  
792 ONONO Nitrosyl nitrite onono  
793 PO4--- phosphate po4---  
794 SO4-- sulfate so4--  
795 HOONO2 peroxy nitric acid hoono2  
796 HSO4- bisulfate anion hso4-  
797 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
798 C3H2O2 Propiolic acid c3h2o2  
799 CHOCOOH oxo acetic acid oaa  
800 CHOOCHO diformyl ether choocho  
801 H2SO4 Sulfuric acid h2so4  
802 H2SeO4 Selenic acid h2seo4  
803 C3H3NO Oxazole oxazole  
804 C3H3NS Thiazole thiazole  
805 CH3C(O)OO acetyl peroxy radical ch3coo2  
806 CH3NO3 Methyl nitrate ch3no3  
807 H3PO4 Phosphoric Acid h3po4  
808 C4H4O Furan furan  
809 C4H4O+ Furan cation furan+  
810 CH3COCCH 3-butyn-2-one c1423605  
811 C4H4S Thiophene furans  
812 C4H4Se selenophene c4h4se  
813 C3H4O2 β–Propiolactone beta  
814 C3H4O2 2-Propenoic acid propenoic2  
815 C3H4O2 Methyl glyoxal megly  
816 C3H4O2 propanedial propanedial  
817 C3H4O2 propenalol propenalol  
818 HOCHCCHOH allenediol aldiol  
819 C2H4O3 1,2,3-trioxolane c2h4o3  
820 C2H4O3 trioxolane124 triox  
821 HOCH2COOH Hydroxyacetic acid hac  
822 CH2CHCONH2 Acrylamide c79061  
823 CH3OCH2CN Methoxyacetonitrile c1738369  
824 CH5N3S Hydrazinecarbothioamide c79196  
825 H2NCH2COOH Glycine glycine  
826 CH3SO2NH2 methanesulfonamide ch3so2nh2  
827 C4H6O cis-2-butenal butenal2c  
828 C4H6O Cyclobutanone cbutone  
829 C4H6O Furan, 2,3-dihydro- furan23h  
830 C4H6O Furan, 2,5-dihydro- furan25h  
831 CH2CHOCHCH2 Vinyl ether vinylether  
832 CHOCHCHCH3 2-Butenal butenal2  
833 C4H6S Thiophene, 2,3-dihydro- thiop23h  
834 C4H6S Thiophene, 2,5-dihydro- thiop25h  
835 CH2CHSCHCH2 Divinyl sulfide divis  
836 C2H6N2O Urea, methyl- c598505  
837 C3H6O2 1,3-Dioxolane dioxolane  
838 CH3CH2COOH Propanoic Acid propanoic  
839 CH3COOCH3 methyl acetate aame  
840 HCOOC2H5 Ethyl formate faee  
841 C2H6O2S Dimethyl sulfone c67710  
842 CH3SSSCH3 dimethyl trisulfide c2h6s3  
843 C3H7NO dimethylformamide dmf  
844 C3H7NO Propanamide propanam  
845 C2H3OC2H5 Ethene, ethoxy- c109922  
846 C4H8O Cyclobutanol c2919235  
847 C4H8O Furan, tetrahydro- thf  
848 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
849 CH3COCH2CH3 2-Butanone buta2one  
850 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
851 CHOCH2CH2CH3 Butanal butanal  
852 C4H8S Thiophene, tetrahydro- tht  
853 C3H8O2 1,3-Propanediol c504632  
854 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
855 C3H8O2 Methane, dimethoxy- c109875  
856 C3H8O2 Propylene glycol c57556  
857 C3H8S2 1,3-Propanedithiol c109808  
858 C4H10O 1-Butanol butanol1  
859 C4H10O 1-Propanol, 2-methyl- c78831  
860 C4H10O 2-Butanol, (.+/-.)- butanol2  
861 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
862 C4H10O Ethoxy ethane etoet  
863 C4H10O Methyl propyl ether meopr  
864 C4H10O Propane, 2-methoxy- c598538  
865 C4H10O+ 1-Butanol cation butanol1+  
866 C(CH3)3SH 2-Propanethiol, 2-methyl- tbush  
867 C2H5SC2H5 Diethyl sulfide etset  
868 C4H9SH 1-Butanethiol bush  
869 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
870 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
871 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
872 FNO3 Fluorine nitrate fno3  
873 ClONO2 Chlorine nitrate clono2  
874 BrONO2 Bromine nitrate brono2  
875 TiCl4 Titanium tetrachloride ticl4  
876 ClO4- perchlorate anion clo4-  
877 BF4- tetrafluoroboron anion bf4-  
878 ClFO3 Perchloryl fluoride clfo3  
879 SO2Cl2 Sulfuryl chloride so2cl2  
880 F3NO Nitrogen trifluoride oxide f3no  
881 F3PO Phosphoryl fluoride pf3o  
882 Cl3PO Phosphoryl chloride pcl3o  
883 CF4 Carbon tetrafluoride cf4  
884 SiF4 Silicon tetrafluoride sif4  
885 TiF4 Titanium tetrafluoride tif4  
886 CFCl3 Trichloromonofluoromethane cfcl3  
887 CF3Br Bromotrifluoromethane cf3br  
888 GeF4 Germanium tetrafluoride gef4  
889 CCl4 Carbon tetrachloride ccl4  
890 CCl4+ Carbon tetrachloride cation ccl4+  
891 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
892 SiCl4 Silane, tetrachloro- sicl4  
893 CBrCl2F bromodichlorofluoromethane cbrcl2f  
894 CF3I trifluoroiodomethane cf3i  
895 CBrCl3 Methane, bromotrichloro- cbrcl3  
896 CBr2F2 Methane, dibromodifluoro- cbr2f2  
897 GeCl4 Germanium Tetrachloride gecl4  
898 CBr2ClF dibromochlorofluoromethane cbr2clf  
899 CBr2Cl2 dibromodichloromethane cbr2cl2  
900 CCl3I trichloroiodomethane ccl3i  
901 CFBr3 fluorotribromomethane cfbr3  
902 CFClBrI fluorochlorobromoiodomethane cfclbri  
903 CBr3Cl tribromochloromethane cbr3cl  
904 CF2I2 difluorodiiodomethane cf2i2  
905 CBr4 Carbon tetrabromide cbr4  
906 CCl2I2 dichlorodiiodomethane ccl2i2  
907 SiBr4 Silicon tetrabromide sibr4  
908 CBr3I tribromoiododmethane cbr3i  
909 GeBr4 Germanium tetrabromide gebr4  
910 CI4 tetraiodomethane ci4  
911 SiI4 silicon tetraiodide sii4  
912 ClOF3 Chlorine trifluoride oxide clof3  
913 SF4 Sulfur tetrafluoride sf4  
914 SeF4 Selenium tetrafluoride sef4  
915 SCl4 Sulfur tetrachloride scl4  
916 C2HF3 Trifluoroethylene c2hf3  
917 C2HF3+ Trifluoroethylene cation c2hf3+  
918 CHClCCl2 Trichloroethylene chclccl2  
919 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
920 HClO4 perchloric acid hclo4  
921 HSO3F Fluorosulfonic acid hso3f  
922 CF3OH trifluoromethanol cf3oh  
923 CH2ClCCCl 1,3-dichloropropyne ch2clcccl  
924 CHClCCHCl 1,3-dichloroallene chclcchcl  
925 CHCl2CHO dichloroacetaldehyde chcl2cho  
926 PF3CH2 phosphorane, trifluoromethylene- pf3ch2  
927 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
928 CHF2CH2F Ethane, 1,1,2-trifluoro ch2fchf2  
929 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
930 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
931 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
932 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
933 SiCl3CH3 methyltrichlorosilane sicl3ch3  
934 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
935 NH3BCl3 Amminetrichloroboron nh3bcl3  
936 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
937 CH2CClCHCH2 1,3-Butadiene, 2-chloro- c4h5cl  
938 C3H5ClO Oxirane, (chloromethyl)- c106898  
939 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
940 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
941 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
942 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
943 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
944 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
945 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
946 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
947 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
948 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
949 CH2ClCHCHCH3 2-Butene, 1-chloro- bute2cl1  
950 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
951 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
952 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
953 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
954 C4H9F 1-fluorobutane butaf1  
955 CH3CHFCH2CH3 2-fluorobutane butaf2  
956 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
957 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
958 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
959 XeF4 Xenon tetrafluoride xef4  
960 C2H2N2O Furazan furazan  
961 CF3PH2 phosphine, (trifluoromethyl)- cf3ph2  
962 NH3BF3 Amminetrifluoroboron nh3bf3  
963 C6H2 hexatriyne c6h2  
964 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
965 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
966 C6H4 Benzyne benzyne  
967 C6H5 phenyl phenyl  
968 C6H5- phenyl anion phenyl-  
969 C6H6 Prismane prismane  
970 C6H6 1,2,4,5-Hexatetraene ht1245  
971 C6H6 2,4-Hexadiyne hexadiyne  
972 C6H6 3,4-Dimethylenecyclobutene cb34m  
973 C6H6 Benzene benzene  
974 C6H6 Benzvalene bv  
975 C6H6 Dewar Benzene dewar  
976 C6H6 Hexa-1,5-diene-3-yne hdy153  
977 C6H6 Trimethylenecycopropane tmcp  
978 C6H6+ Benzene cation c6h6+  
979 C6H7+ benzene, protonated c6h7+  
980 C6H8 (E)-hexa-1,3,5-triene c821078  
981 C6H8 (E)-hexa-2,3,4-triene c59660650  
982 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
983 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
984 C6H8 1,3-Cyclohexadiene cyhexadiene13  
985 C6H8 1,4-Cyclohexadiene cyhexadiene14  
986 C6H8 3-Methylenecyclopentene c930267  
987 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
988 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
989 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
990 C6H10 1,3-Hexadiene, (E)- hexdi13e  
991 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
992 C6H10 1,4-Hexadiene, (E)- hexdi14t  
993 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
994 C6H10 1,5-Hexadiene c592427  
995 C6H10 1-Butyne, 3,3-dimethyl- c917920  
996 C6H10 1-Hexyne hexyne1  
997 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
998 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
999 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
1000 C6H10 2-Hexyne c764352  
1001 C6H10 3-Hexyne hexyne3  
1002 C6H10 cyclohexene cyclohexene  
1003 C6H10 Cyclopentene, 1-methyl- c693890  
1004 C6H10 Cyclopentene, 3-methyl- c1120623  
1005 C6H10 Cyclopentene, 4-methyl- c1759815  
1006 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
1007 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
1008 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
1009 C6H12 (E)-2-Hexene e2hexene  
1010 C6H12 (E)-3-methylpent-2-ene c616126  
1011 C6H12 (E)-hex-3-ene e3hexene  
1012 C6H12 (Z)-3-methylpent-2-ene c922623  
1013 C6H12 (Z)-hex-2-ene z2hexene  
1014 C6H12 (Z)-hex-3-ene z3hexene  
1015 C6H12 2,3-dimethylbut-1-ene c563780  
1016 C6H12 2,3-dimethyl-but-2-ene tmeet  
1017 C6H12 3-methylenepentane c760214  
1018 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
1019 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
1020 C6H12 Cyclohexane cyclohexane  
1021 C6H12 Cyclopentane, methyl- c96377  
1022 C6H12 Ethylcyclobutane c4806615  
1023 C6H12 hex-1-ene hexene1  
1024 C6H14 Butane, 2,2-dimethyl- buta22  
1025 C6H14 Butane, 2,3-dimethyl- buta23  
1026 C6H14 Hexane hexane  
1027 C6H14 Pentane, 2-methyl- penta2  
1028 C6H14 Pentane, 3-methyl- penta3  
1029 C4N2 2-Butynedinitrile c4n2  
1030 C4H2N2 Fumaronitrile c4h2n2  
1031 C2H2N4 sym-tetrazine ttz  
1032 C3H3N3 1,3,5-Triazine triazine135  
1033 CH3N5 5-Aminotetrazole c4418615  
1034 C4H4N2 1,3-Diazine diazine13  
1035 C4H4N2 Pyrazine pyrazine  
1036 C4H4N2 Pyridazine pyridazine  
1037 C4H4N2 Succinonitrile c110612  
1038 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
1039 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
1040 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
1041 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
1042 C5H5N E-2,4-pentadienenitrile bdcn  
1043 C5H5N Pyridine pyridine  
1044 B3N3H6 borazine borazine  
1045 C6H6 Fulvene fulvene  
1046 C5H6N+ Pyridinium c5h6n  
1047 C4H6N2 1H-Imidazole, 2-methyl- c693981  
1048 C5H7N (E)-2-Pentenenitrile c26294984  
1049 C5H7N (E)-3-Pentenenitrile c16529661  
1050 C5H7N (Z)-2-Pentenenitrile c25899507  
1051 C5H7N 1H-Pyrrole, 1-methyl- c96548  
1052 C5H7N Cyclobutanecarbonitrile c4426113  
1053 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
1054 C5H9N Butanenitrile, 2-methyl- c18936179  
1055 C5H9N Pentanenitrile c110598  
1056 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
1057 C6H10 Bicyclo[3.1.0]hexane c285585  
1058 C5H11N Cyclopentanamine cypentam  
1059 C5H11N Piperidine piper  
1060 C4H12N2 1,2-Butanediamine c4426486  
1061 C4H12N2 2-Methyl-1,2-propanediamine c811938  
1062 Li2CO3 Lithium Carbonate li2co3  
1063 Na2CO3 Sodium Carbonate na2co3  
1064 C2O4-- oxalate anion c2o4  
1065 MgSO4 Magnesium Sulfate mgso4  
1066 C2H2O4 Oxalic Acid oxalic  
1067 C2H3NO3 Oxamic acid oxamic  
1068 C4H4O2 2(5H)-Furanone furanone  
1069 C4H4O2 2-Oxetanone, 4-methylene- c674828  
1070 C2H4N2O2 Oxalamide oxalamide  
1071 C2H4N2S2 Ethanedithioamide c79403  
1072 C2H4CO3 Ethylene carbonate etco3  
1073 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
1074 C3H4S3 1,3-Dithiolane-2-thione c822388  
1075 C2H4O4 Formic acid dimer fadimer  
1076 C4H5NO 3-Methylisoxazole isox3m  
1077 C4H5NO Isoxazole, 5-methyl- c5765446  
1078 C4H5NS 4-Methylthiazole c693958  
1079 C2H5NO3 Nitric acid, ethyl ester c625581  
1080 C5H6O 2H-Pyran pyran2  
1081 C5H6O 2-methylfuran furan2m  
1082 C5H6O 3-Methylfuran furan3m  
1083 C5H6O Pentadienal pdal  
1084 C5H6S Thiophene, 2-methyl- c554143  
1085 C5H6S Thiophene, 3-methyl- c616444  
1086 C4H6O2 γ–Butyrolactone c96480  
1087 C4H6O2 2,3-Butanedione c431038  
1088 C4H6O2 2-Propenoic acid, methyl ester c96333  
1089 C4H6O2 Crotonic Acid crot  
1090 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
1091 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
1092 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
1093 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
1094 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
1095 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
1096 C4H6OS Vinyl sulfoxide c1115157  
1097 CH6N4S Carbonothioic dihydrazide thiacarb  
1098 C2H6N2O2 (E)-Azodioxymethane c37765154  
1099 C2H6N2O2 Dimethylnitroamine c4164287  
1100 C3H6S3 1,3,5-Trithiane c3h6s3  
1101 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
1102 C2H6O3S Sulfurous acid, dimethyl ester c616422  
1103 C4H7NO 2-Pyrrolidinone c616455  
1104 C4H7NO Ethoxyacetonitrile etoaccn  
1105 C4H7NO Methacrylamide c79390  
1106 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
1107 HCONH2CN2H4 formamide aminomethanimine dimer d13  
1108 C3H7ONO Propyl nitrite prono  
1109 CH3CH(CH3)ONO Isopropyl nitrite c541424  
1110 CH3CH(NH2)COOH Alanine alanine  
1111 CH3NHCH2COOH Sarcosine sarcosine  
1112 NH2CH2CH2COOH β–alanine betaalanine  
1113 NH2COOC2H5 Urethane urethane  
1114 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
1115 C5H8O Cyclopentanone c120923  
1116 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
1117 C5H8O Methyl cyclopropyl ketone c765435  
1118 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
1119 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- c96311  
1120 NH2CONHC2H5 Urea, ethyl- c625525  
1121 C4H8O2 1,3-Dioxane dioxan13  
1122 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
1123 C4H8O2 1,4-Dioxane dioxan14  
1124 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
1125 C4H8O2 Ethyl acetate c141786  
1126 C4H8OS s-Ethyl thioacetate c625605  
1127 C3H8O3 1,2,3-Propanetriol glycerin  
1128 C3H8O2S (Methylsulfonyl)ethane c594434  
1129 C4H9NO Butanamide c541355  
1130 C4H9NO Propanamide, 2-methyl- c563837  
1131 C5H10O 2-Butanone, 3-methyl- c563804  
1132 C5H10O 2H-Pyran, tetrahydro- c142687  
1133 C5H10O 2-methylbutyraldehyde 2meba  
1134 C5H10O 2-Pentanone mpk  
1135 C5H10O 3-Pentanone dek  
1136 C5H10O Cyclopentanol c96413  
1137 C5H10O Oxetane, 3,3-dimethyl- c6921353  
1138 C5H10O Pentanal pal  
1139 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
1140 C5H10S 3-Ethylthio-1-propene c5296628  
1141 C5H10S Cyclopentanethiol c1679078  
1142 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
1143 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
1144 C4H10O2 1,1-Dimethoxyethane c534156  
1145 C4H10O2 1,3-Butanediol budiol13  
1146 C4H10O2 1,4-Butanediol budiol14  
1147 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
1148 C4H10OS Diethyl sulfoxide c70291  
1149 C4H10S2 1,4-Butanedithiol budisl14  
1150 C4H11NO Diethylhydroxylamine c3710847  
1151 C5H12O 1-Butanol, 2-methyl- c137326  
1152 C5H12O 1-Butanol, 3-methyl- c123513  
1153 C5H12O 1-Pentanol pentanol1  
1154 C5H12O 2-Butanol, 3-methyl- c598754  
1155 C5H12O 2-Pentanol peol2  
1156 C5H12O 3-Pentanol pentan3ol  
1157 C5H12O Butane, 1-methoxy- meobu  
1158 C5H12O Propane, 1-ethoxy- proet  
1159 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1160 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1161 C5H12S 1-Butanethiol, 3-methyl- c541311  
1162 C5H12S 1-Pentanethiol c110667  
1163 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1164 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1165 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1166 C5H12S Butane, 1-(methylthio)- c628295  
1167 C5H12S Ethyl propyl sulfide c4110503  
1168 C5H12S Propane, 2-(ethylthio)- c5145993  
1169 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1170 C4F2 difluorobutadiyne c4f2  
1171 ClCOClCO Oxalyl chloride oxcl  
1172 CF3CN Acetonitrile, trifluoro- cf3cn  
1173 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1174 B2F4 Diboron tetrafluoride b2f4  
1175 B2Cl4 Diboron tetrachloride b2cl4  
1176 C2F4 Tetrafluoroethylene c2f4  
1177 C2F4+ Tetrafluoroethylene cation c2f4+  
1178 C2ClF3 Ethene, chlorotrifluoro- c2f3cl  
1179 CF2CCl2 difluorodichloroethylene cf2ccl2  
1180 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene cfclcclf  
1181 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene cfclcfcl  
1182 C2FCl3 fluorotrichloroethene c2fcl3  
1183 C2Cl4 Tetrachloroethylene c2cl4  
1184 C2Br4 tetrabromoethene c2br4  
1185 CF3OF Trifluoromethylhypofluorite cf3of  
1186 SiF5- silicon pentafluoride anion sif5-  
1187 SOF4 Sulfur tetrafluoride oxide sof4  
1188 PF5 Phosphorus pentafluoride pf5  
1189 AsF5 Arsenic pentafluoride asf5  
1190 PCl5 Phosphorus pentachloride pcl5  
1191 SF5 Sulfur pentafluoride sf5  
1192 SF5+ pentafluoro sulfur cation sf5+  
1193 SbCl5 Antimony pentachloride sbcl5  
1194 BrF5 bromine pentafluoride brf5  
1195 ClF5 chlorinepentafluoride clf5  
1196 IF5 pentafluoroiodine if5  
1197 CF3CHO trifluoroacetaldehyde cf3cho  
1198 CCl3CHO trichloroacetaldehyde ccl3cho  
1199 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- chfclchclf  
1200 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1201 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1202 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1203 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR chfclchfcl  
1204 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
1205 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- chcl2chcl2  
1206 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane c2h2cl2f2  
1207 CF3COOH trifluoroacetic acid cf3cooh  
1208 C4H3ClO Furan, 2-chloro fur2cl  
1209 C4H3ClO Furan,3-chloro fur3cl  
1210 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1211 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1212 C4H8Cl2 1,4-Dichlorobutane c110565  
1213 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1214 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1215 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1216 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1217 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1218 C5H11Cl Pentane, 1-chloro- pencl1  
1219 C4H8O2 Butanoic acid bua  
1220 C6H5CH2 benzyl radical benzyl  
1221 C7H7+ cycloheptatrienyl cation c7h7+  
1222 C6H5CH3 toluene toluene  
1223 C7H8 cycloheptatriene cht  
1224 C7H8 Norbornadiene norbor  
1225 C7H8 Quadricyclane qucy  
1226 C7H12 Norbornane nor  
1227 C7H14 cycloheptane c7h14  
1228 C7H16 2-methylhexane 2mhex  
1229 C7H16 3-methylhexane hex3m  
1230 C7H16 heptane heptane  
1231 CH(CN)3 tricyanomethane mecn3  
1232 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
1233 C6H7N 2-Methylpyridine mp  
1234 C6H5NH2 aniline aniline  
1235 C6H13N 2-Methylpiperidine pip2m  
1236 C6H13N cyclohexanamine cham  
1237 C6H15N triethylamine tea  
1238 N2O5 Dinitrogen pentoxide n2o5  
1239 C4H2O3 Maleic Anhydride malan  
1240 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1241 C5H4O2 furfural furfural  
1242 C6H5O phenoxy radical phenoxy  
1243 C5H5NO 2(1H)-Pyridinone c72762006  
1244 C5H5NO 2(3H)-Pyridinone c9000048  
1245 C5H5NO 2(5H)-Pyridinone c9000037  
1246 C5H5NO 2-Pyridinol c109104  
1247 C5H5NO 3(2H)-Pyridinone c9000004  
1248 C5H5NO 3(4H)-Pyridinone c9000026  
1249 C5H5NO 3(6H)-Pyridinone c9000015  
1250 C5H5NO 3-Pyridinol c109002  
1251 C5H5NO 4(1H)-Pryidinone c9000060  
1252 C5H5NO 4(3H)-Pryidinone c9000059  
1253 C5H5NO 4-Pyridinol c626642  
1254 C6H5OH phenol phenol  
1255 C6H6O 2,4-Cyclohexadienone c24599573  
1256 C6H6O 2,5-Cyclohexadienone c5664335  
1257 C6H5SH Benzenethiol phsh  
1258 HO2CCHNH2CH2OH Serine serine  
1259 C5H8O2 Acetylacetone acac  
1260 C4H8O2S Sulfolane sulfolane  
1261 C7H10 Norbornene norbornene  
1262 CH(C2H3)3 trivinyl methane tvm  
1263 C6H10O cyclohexanone chexo  
1264 C6H12O hexanal c6h12o  
1265 C6H12O Oxepane oxepane  
1266 C3H7OC3H7 di-n-propyl ether propr  
1267 F2CCCF2 tetrafluoroallene pfa  
1268 CF3COO- trifluoro acetate anion cf3coo-  
1269 CF3COF trifluoroacetyl fluoride cf3cof  
1270 CF3COCl trifluoroacetyl chloride cf3cocl  
1271 PF6 Hexafluorophosphate neutral pf6  
1272 PF6- Hexafluorophosphate ion pf6-  
1273 SeF6 Selenium hexafluoride sef6  
1274 SF5Cl sulfur chloropentafluoride sf5cl  
1275 CF3CHF2 pentafluoroethane cf3chf2  
1276 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1277 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1278 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1279 CCl3CHCl2 pentachloroethane ccl3chcl2  
1280 C6H5F Fluorobenzene bzf  
1281 C6H5Cl chlorobenzene bzcl  
1282 C6H5Br bromobenzene bzbr  
1283 C8H6 Calicene calicene  
1284 C6H5CCH phenylacetylene phac  
1285 C8H6 benzocyclobutadiene bcbd  
1286 C8H6 Pentalene pentalene  
1287 C6H5CHCH2 Styrene styrene  
1288 C8H8 cubane cubane  
1289 C8H8 cyclooctatetraene cot  
1290 C6H5CH2CH3 Ethylbenzene etbz  
1291 CH3C6H4CH3 meta-xylene mxylene  
1292 CH3C6H4CH3 paraxylene pxylene  
1293 C8H14 Bicyclo[2.2.2]octane bico222  
1294 C8H16 cyclooctane cyclooct  
1295 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1296 C8H18 Octane c8h18  
1297 C6H5CN phenyl cyanide phcn  
1298 C6H12N2 Triethylenediamine ted  
1299 C4O4-- squarate dianion c4o4--  
1300 S4N4 Tetrasulfur tetranitride s4n4  
1301 S8 Octasulfur s8  
1302 C6H4O2 parabenzoquinone pbq  
1303 C4H4N2O2 Uracil uracil  
1304 C6H5OCH3 Anisole anisole  
1305 C5H9NO2 Proline proline  
1306 C6H12O2 Methyl pivalate c598981  
1307 C6H12O2 Hexanoic acid hexa  
1308 C4F4 tetrafluorcyclobutadiene c4f4  
1309 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
1310 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1311 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1312 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1313 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1314 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1315 C2F6 hexafluoroethane c2f6  
1316 C2Cl6 hexachloroethane c2cl6  
1317 IF7 Iodine heptafluoride if7  
1318 C6H4F2 metadifluorobenzene mdfb  
1319 C6H4F2 orthodifluorobenzene odfb  
1320 C6H4F2 1,4-difluorobenzene pdfb  
1321 C6H4Cl2 1,2-dichlorobenzene dcb12  
1322 C6H4Cl2 1,3-dichlorobenzene dcb13  
1323 C6H4Cl2 1,4-dichlorobenzene dcb14  
1324 C6H5NO nitrosobenzene bzno  
1325 C9H8 Indene indene  
1326 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1327 C9H12 n-propyl benzene prbz  
1328 C9H20 Nonane nonane  
1329 C(CN)4 tetracyanomethane c5n4  
1330 C5H4N4 purine purine  
1331 C8H7N Indole indole  
1332 C3H3N3O3 cyanuric acid cyanuric  
1333 C6H5NO2 Nitrobenzene c6h5no2  
1334 C6H5COOH benzoic acid benzo  
1335 CH3COC6H5 acetophenone acph  
1336 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1337 C3F6 hexafluoropropene c3f6  
1338 C6H3F3 Benzene trifluoride 123 bzf3a  
1339 C8H18O 1-Octanol octanol  
1340 C10H8 Azulene azu  
1341 C10H8 naphthalene naph  
1342 C10H10 bullvalene bullv  
1343 C10H16 adamantane adamantane  
1344 C6N4 Tetracyanoethylene tcne  
1345 C6N4- tetracyanoethylene anion tcne-  
1346 C10H22 Decane decane  
1347 C4F6 perfluorobutadiene c4f6  
1348 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1349 C3F8 perfluoropropane c3f8  
1350 Fe(CO)5 Iron pentacarbonyl ipc  
1351 Fe(C5H5)2 ferrocene fecp2  
1352 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1353 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1354 C12H8 Acenaphthylene acenaph  
1355 C12H8 biphenylene biph  
1356 C12H10 biphenyl biphenyl  
1357 C12H10 Heptalene heptalene  
1358 C6H12O6 Inositol inositol  
1359 C6F6 hexafluorobenzene c6f6  
1360 S2F10 disulphur decafluoride s2f10  
1361 C13H10 Fluorene fluorene  
1362 C14H10 Anthracene anth  
1363 C14H10 Phenanthrene phenanthrene  
1364 C14H14 Bibenzyl bibenzyl  
1365 C12H10N2 azobenzene azobenzene  
1366 C6H5COC6H5 benzophenone benzophenone  
1367 C16H10 Pyrene pyrene  
1368 C18H12 Tetracene tetracene  
1369 C19H16 Triphenylmethane tpm  
1370 C24H12 Coronene coronene  
1371 C60 Buckminsterfullerene c60