return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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List of which calculations are completed at MP2=FULL /cc-pVQZ

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 D2 Deuterium diatomic 1ΣgD∞h
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 HD Deuterium hydride 1ΣgD∞h
8 He Helium atom 1SKh
9 He Helium atom   
10 He- Helium atom anion 2SKh
11 He+ Helium atom cation 2SKh
12 HeH+ Helium hydride cation 1ΣC∞v
13 He2+ helium diatomic cation 2ΣuD∞h
14 Li Lithium atom 2SKh
15 Li- Lithium atom anion 1SKh
16 Li+ Lithium atom cation 1SKh
17 Na Sodium atom 2SKh
18 Na- Sodium atom anion 1SKh
19 Na+ Sodium atom cation 1SKh
20 LiH Lithium Hydride 1ΣC∞v
21 LiH- lithium hydride anion 2ΣC∞v
22 LiH+ lithium hydride cation 2ΣC∞v
23 NaH sodium hydride 1ΣC∞v
24 NaH+ sodium hydride cation 2ΣC∞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 CaH Calcium monohydride 2ΣC∞v
38 CaH+ Calcium monohydride cation 2ΣC∞v
39 TiH Titanium monohydride 4ΦC∞v
40 ZnH+ Zinc, protonated   
41 BeH2 beryllium dihydride 1ΣgD∞h
42 BeH2+ Beryllium dihydride cation 2ΣC∞v
43 BeH2+ Beryllium dihydride cation 2ΣuD∞h
44 BeH2+ Beryllium dihydride cation   
45 MgH2 magnesium dihydride 1ΣgD∞h
46 B Boron atom 2PKh
47 B Boron atom 4PKh
48 B- Boron atom anion 3PKh
49 B+ Boron atom cation 1SKh
50 Al Aluminum atom 2PKh
51 Al- Aluminum atom anion 3PKh
52 Al+ Aluminum atom cation 1SKh
53 Sc Scandium atom 2DKh
54 Sc+ Scandium cation 3DKh
55 Ga Gallium atom 2P 
56 Ga- Gallium atom anion 3POh
57 Ga+ Gallium atom cation 1S 
58 BH Boron monohydride 1ΣC∞v
59 BH Boron monohydride 3ΠC∞v
60 BH- boron monohydride anion 2ΠC∞v
61 BH- boron monohydride anion 4ΣC∞v
62 BH+ boron monohydride cation 2ΣC∞v
63 AlH aluminum monohydride 1ΣC∞v
64 AlH- aluminum monohydride anion 2ΠC∞v
65 AlH+ aluminum monohydride cation 2ΣC∞v
66 ScH Scandium monohydride 1ΣC∞v
67 GaH Gallium monohydride 1ΣC∞v
68 GaH+ Gallium monohydride cation 2ΣC∞v
69 BH2- boron dihydride anion 3B1C2v
70 BH2- boron dihydride anion 1A1C2v
71 BH2+ Boron dihydride cation 1ΣgD∞h
72 BH3 boron trihydride 1A1'D3h
73 BH3- boron trihydride anion 2A2"D3h
74 BH3+ boron trihydride cation 2B2C2v
75 BH3+ boron trihydride cation  C2v
76 AlH3 aluminum trihydride 1A1'D3h
77 AlH3- aluminum trihydride anion  C3v
78 AlH3+ aluminum trihydride cation 2A1C2v
79 ScH3 Scandium trihydride 1A1'D3h
80 ScH3 Scandium trihydride 1A1C3v
81 GaH3 Gallium trihydride 1A1'D3h
82 BH4 borohydride 2B2C2v
83 BH4- borohydride anion 1A1Td
84 C Carbon atom 3P0Kh
85 C Carbon atom 3P1Kh
86 C- Carbon atom anion 4SKh
87 C- Carbon atom anion 2DKh
88 C+ Carbon atom cation 2PKh
89 Si Silicon atom 3PKh
90 Si Silicon atom 1SKh
91 Si- Silicon atom anion 4SKh
92 Si+ Silicon atom cation 2PKh
93 Ge Germanium atom 3PKh
94 Ge- Germanium anion 4SKh
95 Ge+ Germanium cation 2PKh
96 CH Methylidyne 2Π1/2C∞v
97 CH Methylidyne 4Σ-C∞v
98 CH- methylidyne anion 3ΣC∞v
99 CH+ Methylidyne cation 1ΣC∞v
100 SiH Silylidyne 2ΠC∞v
101 SiH- silicon monohydride anion 3ΣC∞v
102 SiH+ silicon monohydride cation 1ΣC∞v
103 GeH germylidene 2ΠC∞v
104 GeH+ Germaniun monohyrdide cation 1ΣC∞v
105 CH2 Methylene 3B1C2v
106 CH2 Methylene 3ΣGD∞h
107 CH2 Methylene 1A1C2v
108 CH2- methylene anion 2B1C2v
109 CH2+ methylene cation 2A1C2v
110 CH2+ methylene cation 2ΠD∞h
111 SiH2 silicon dihydride 3B1C2v
112 GeH2 germylene 1A1C2v
113 GeH2- germylene anion 2B1C2v
114 CH3 Methyl radical 2A1D3h
115 CH3- methyl anion 1A1C3v
116 CH3+ methyl cation 1A1'D3h
117 SiH3 Silyl radical 2A1C3v
118 SiH3- Silyl anion 1A1C3v
119 SiH3+ Silyl cation 1A1'D3h
120 GeH3 Germyl radical 2A1C3v
121 GeH3+ germyl cation 1A1'D3h
122 CD4 methane-d4 1A1Td
123 CH2D2 methane-d2 1A1C2v
124 CH3D methane-d 1A1C3v
125 CH4 Methane 1A1Td
126 CH4- Methane anion 2A1Td
127 CH4- Methane anion 2A1C3v
128 CH4+ Methane cation 2B1C2v
129 CH4+ Methane cation 2T2Td
130 CH4+ Methane cation 2B2D2d
131 CHD3 methane-d3 1A1C3v
132 SiH2D2 silane-d2   
133 SiH4 Silane 1A1Td
134 GeH4 Germane 1A1Td
135 SiH5+ Silane, protonated   
136 N Nitrogen atom 4SKh
137 N Nitrogen atom 2DKh
138 N- Nitrogen atom anion 3SKh
139 N+ Nitrogen atom cation 3PKh
140 P Phosphorus atom 4SKh
141 P- Phosphorus atom anion 3PKh
142 P+ Phosphorus atom cation 3PKh
143 V Vanadium atom 4FKh
144 V+ Vanadium atom cation 5DKh
145 As Arsenic atomic 4SKh
146 As- Arsenic anion 3PKh
147 As+ Arsenic cation 3PKh
148 NH Imidogen 3Σ-C∞v
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 DO Hydroxyl-d 2ΠC∞v
190 OH Hydroxyl radical 2ΠC∞v
191 OH- hydroxide anion 1ΣC∞v
192 OH+ hydoxyl cation 3ΣC∞v
193 OH+ hydoxyl cation 1ΣC∞v
194 DS Mercapto-d 2ΠC∞v
195 HS Mercapto radical 2ΠC∞v
196 HS- mercapto anion 1ΣC∞v
197 HS+ sulfur monohydride cation 3ΣC∞v
198 CrH+ Chromium hydride cation 5ΣC∞v
199 HSe Selenium monohydride 2ΠC∞v
200 HSe- selenium monohydride anion 1ΣC∞v
201 HSe+ selenium monohydride cation 3ΣC∞v
202 H2O Water 1A1C2v
203 H2O- water anion 2A1C2v
204 H2O- water anion 2A'Cs
205 H2O+ water cation 2B1C2v
206 HDO Water-d1 1A1C2v
207 H2S Hydrogen sulfide 1A1C2v
208 H2S- Hydrogen sulfide anion 2A'Cs
209 H2S+ Hydrogen sulfide cation 2B1C2v
210 H2Se Hydrogen selenide 1A1C2v
211 H2Se+ Hydrogen selenide cation 2B1C2v
212 H3O+ hydronium cation 1A1C3v
213 H3S+ Sulfonium cation 1A1C3v
214 H3Se+ Hydrogen Selenide, protonated 1A1C3v
215 F Fluorine atom 2PKh
216 F- Fluorine atom anion 1SKh
217 F+ Fluorine atom cation 3SKh
218 F+ Fluorine atom cation 1DKh
219 Cl Chlorine atom 2PKh
220 Cl- Chlorine atom anion 1SKh
221 Cl+ Chlorine atom cation 3PKh
222 Cl+ Chlorine atom cation 1DKh
223 Br Bromine atom 2PKh
224 Br- Bromine atom anion 1SKh
225 Br+ Bromine atom cation 3PKh
226 DF Hydrofluoric acid-d 1ΣC∞v
227 HF Hydrogen fluoride 1ΣC∞v
228 HF- hydrogen fluoride anion 2ΣC∞v
229 HF+ hydrogen fluoride cation 2ΠC∞v
230 DCl Hydrochloric acid-d 1ΣC∞v
231 HCl Hydrogen chloride 1ΣC∞v
232 HCl- hydrogen chloride anion 2ΣC∞v
233 HCl+ hydrogen chloride cation 2ΠC∞v
234 HBr hydrogen bromide 1ΣC∞v
235 HBr- hydrogen bromide anion 2ΣC∞v
236 HBr+ hydrogen bromide cation 2ΠC∞v
237 H2Cl+ dihydrogen monochloride cation 1A1C2v
238 H2Br+ protonated hydrogen bromide 2A1C2v
239 Ne Neon atom 1SKh
240 Ne Neon atom   
241 Ne- Neon atom anion 2SKh
242 Ne+ Neon atom cation 2PKh
243 Ar Argon atom 1SKh
244 Ar- Argon atom anion 2SKh
245 Ar+ Argon atom cation 2PKh
246 Kr Krypton atom 1SKh
247 Kr+ Krypton cation 2PKh
248 HeLi+ Helium Lithium cation   
249 NeH neon hydrogen 2ΣC∞v
250 NeH+ neon hydrogen cation 1ΣC∞v
251 ArH+ Argon hydride cation 1ΣC∞v
252 KrH+ Protonated Krypton 1ΣC∞v
253 H2Ar H2 Ar dimer 1ΣC∞v
254 Li2 Lithium diatomic 1ΣgD∞v
255 Li2- lithium diatomic anion 2ΣuD∞h
256 Li2+ lithium diatomic cation 2ΣgD∞h
257 NaLi lithium sodium 1ΣC∞v
258 NaLi- lithium sodium anion 2ΣC∞v
259 NaLi+ lithium sodium cation 2ΣC∞v
260 Na2 Sodium diatomic 1ΣgD∞h
261 Na2- sodium diatomic anion 2ΣuD∞h
262 Na2+ sodium diatomic cation 2ΣgD∞h
263 LiBe Lithium Beryllium 2ΣC∞v
264 LiMg Lithium magnesium 2ΣC∞v
265 NaBe Sodium Beryllium 2ΣC∞v
266 NaMg Sodium Magnesium 2ΣC∞v
267 Be2 Beryllium diatomic 1ΣgD∞h
268 Be2 Beryllium diatomic 3ΠgD∞h
269 Be2- Beryllium diatomic anion 2ΠuD∞h
270 Be2+ Beryllium diatomic cation 2ΣuD∞h
271 BeMg Beryllium Magnesium 1ΣC∞v
272 Mg2 Magnesium diatomic 1ΣgD∞h
273 Mg2- magnesium diatomic anion 2ΠUD∞h
274 Mg2+ magnesium diatomic cation 2ΣuD∞h
275 Ca2 Calcium diatomic 1ΣGD∞h
276 LiB Lithium boride 3ΠC∞v
277 LiAl Lithium Aluminum   
278 NaAl Sodium aluminum 1ΣC∞v
279 BeB Beryllium monoboride 2ΠC∞v
280 B2 Boron diatomic 3ΣgD∞h
281 B2 Boron diatomic 1ΣgD∞h
282 B2 Boron diatomic 5ΣuD∞h
283 B2- Boron diatomic anion 4ΣgD∞h
284 B2+ Boron diatomic cation 2ΠD∞h
285 BAl Boron Aluminum 3ΣC∞v
286 Al2 Aluminum diatomic 3ΣgD∞h
287 BGa Boron Gallium 3ΣC∞v
288 AlGa Aluminum Gallium 3ΣC∞v
289 AlGa Aluminum Gallium 1ΣC∞v
290 Ga2 Gallium diatomic 3Piu 
291 HBBH Diborane(2) 3ΣGD∞h
292 LiBH4 Lithium borohydride 1A1C3v
293 B2H4 Diborane(4) D2d 1A1D2d
294 HBHHBH Diborane(4) C2V 1A1C2v
295 B2H6 Diborane 1AgD2h
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 CaC Calcium monocarbide   
303 BC boron monocarbide 4Σ-C∞v
304 BC boron monocarbide 2ΠC∞v
305 BC- boron monocarbide anion 3ΠuC∞v
306 BC- boron monocarbide anion 1Σg+C∞v
307 BC+ boron monocarbide cation 3ΣC∞v
308 BC+ boron monocarbide cation 1ΣC∞v
309 AlC Aluminum carbide 4ΣC∞v
310 BSi Boron silicide 4ΣC∞v
311 BSi Boron silicide 2ΣC∞v
312 C2 Carbon diatomic 1Σg+D∞h
313 C2 Carbon diatomic 3ΠuD∞h
314 C2- carbon diatomic anion 2ΣgD∞h
315 C2+ carbon diatomic cation 4ΣgD∞h
316 C2+ carbon diatomic cation 2ΠD∞h
317 SiC silicon monocarbide 3ΣC∞v
318 SiC silicon monocarbide 1ΣC∞v
319 Si2 Silicon diatomic 3ΣgD∞h
320 Si2 Silicon diatomic 1ΣgD∞h
321 Si2- silcon diatomic anion 2ΣgD∞h
322 Si2+ silcon diatomic cation 2ΠD∞h
323 GeC Germanium monocarbide 1ΣC∞v
324 SiGe Silicon Germanium   
325 C2H Ethynyl radical 2ΣC∞v
326 C2H- Ethynyl anion 1ΣC∞v
327 C2H+ Ethynyl cation 3ΠC∞v
328 C2H2 Acetylene 1ΣgD∞h
329 C2H2+ acetylene cation 2ΠuD∞h
330 C2H2+ acetylene cation   
331 CCH2 vinylidene 3B2C2v
332 H2CC- vinylidene anion   
333 HCCH- acetylene anion   
334 HCCH- acetylene anion   
335 Si2H2 disilyne   
336 Si2H2 disilyne   
337 Si2H2 disilyne   
338 Si2H2 disilyne   
339 CH3Li methyl lithium 1A1C3v
340 CH2BH methyleneborane 1A1C2v
341 C2H3 vinyl 2A'Cs
342 C2H3- vinyl anion 1A'Cs
343 C2H3+ vinyl cation 1A1C2V bridging H
344 C2H3+ vinyl cation 1A1C2V HCCH2
345 C2H4 Ethylene 1AgD2h
346 C2H4- Ethylene anion 2AgC2h
347 C2H4+ Ethylene cation 2B3uD2h
348 C2H4+ Ethylene cation 2B3D2
349 CH3CH methylmethylene 3A"Cs
350 Si2H4 Disilene   
351 Si2H4 Disilene   
352 Si2H4 Disilene   
353 CH3BH2 methylborane 1A'Cs
354 C2H5 Ethyl radical 2A'Cs
355 C2H5- Ethyl anion 1A'Cs
356 C2H6 Ethane 1A1gD3d
357 C2H6 Ethane 1A1'D3h
358 C2H6+ ethane cation 2BgC2h
359 C2H6+ ethane cation 2AgCi
360 Si2H6 disilane 1EuD3d
361 C2H7+ Ethane, protonated 1AC2
362 LiN Lithium Nitride 3ΣC∞v
363 LiN Lithium Nitride 1ΣC∞v
364 LiN+ Lithium Nitride cation 4ΣC∞v
365 LiP Lithium monophosphide   
366 LiP Lithium monophosphide   
367 BeN Beryllium mononitride 4ΣC∞v
368 BeN Beryllium mononitride 2ΠC∞v
369 BeN- Beryllium mononitride anion 1ΣC∞v
370 BeN+ Beryllium mononitride cation 3ΣC∞v
371 BeN+ Beryllium mononitride cation 1ΣC∞v
372 MgN Magnesium Nitride   
373 MgN Magnesium Nitride   
374 BN- boron nitride anion 2ΣC∞v
375 BP Boron monophosphide 3ΠC∞v
376 BP Boron monophosphide 1ΣC∞v
377 AlP Aluminum monophosphide 3ΣC∞v
378 AlP Aluminum monophosphide 3ΠC∞v
379 AlP Aluminum monophosphide 1ΣC∞v
380 GaN Gallium mononitride 3ΠC∞v
381 GaN Gallium mononitride 1ΣC∞v
382 GaP Gallium monophosphide 3ΣC∞v
383 GaP Gallium monophosphide 1ΣC∞v
384 GaAs Gallium arsenide 3Π 
385 GaAs Gallium arsenide 1Σ 
386 BN boron nitride 3ΠC∞v
387 BN boron nitride 1ΣC∞v
388 BN+ boron nitride cation 2ΠC∞v
389 AlN Aluminum nitride 3ΠiC∞v
390 CN Cyano radical 2ΣC∞v
391 CN- cyanide anion 1ΣC∞v
392 CN+ Cyano cation 1ΣC∞v
393 CP Carbon monophosphide 2ΣC∞v
394 CP+ carbon monophosphide cation 1ΣC∞v
395 SiN Silicon nitride 2ΣC∞v
396 SiN- silicon mononitride anion 1ΣC∞v
397 SiN+ silicon mononitride cation 3ΠC∞v
398 SiP Silicon monophosphide 2ΠC∞v
399 N2 Nitrogen diatomic 1ΣgD∞h
400 N2 Nitrogen diatomic   
401 N2- nitrogen diatomic anion 2ΠgD∞h
402 N2+ diatomic nitrogen cation 2ΣgD∞h
403 PN Phosphorus mononitride 1ΣC∞v
404 PN- phosphorus nitride anion 2ΠC∞v
405 PN+ phosphorus nitride cation 2ΠC∞v
406 P2 Phosphorus diatomic 1ΣgD∞h
407 P2- phosphorus diatomic anion 2ΠgD∞h
408 P2+ phosphorus diatomic cation 2ΠUD∞h
409 AsN Arsenic mononitride 1ΣC∞v
410 AsP Arsenic monophosphide 1ΣC∞v
411 HCN Hydrogen cyanide 1ΣC∞v
412 HCN- Hydrogen cyanide anion 2A'Cs
413 HCN+ hydrogen cyanide cation 2ΠC∞v
414 HNC+ hydrogen isocyanide cation   
415 HCP+ Phosphaethyne cation   
416 NNH+ Dinitrogen monohydride cation 1ΣC∞v
417 LiNH2 lithium amide   
418 HBNH Boranimine 1ΣC∞v
419 CNH2 Aminomethylidyne radical 2B2C2v
420 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
421 H2CN Dihydrogen cyanide radical 2B2C2v
422 HCNH methyleneazane 2A'CS cis
423 HCNH methyleneazane 2A'CS trans
424 HCNH+ N-protonated HCN 1ΣC∞v
425 H2NN Isodiazene   
426 N2H2 (E)-diazene 1AgC2h
427 N2H2 (Z)-Diazene 1A1C2v
428 N2H2+ trans-diazene cation 2AGC2h
429 CH2NH Methanimine 1A'Cs
430 CH2NH+ Methanimine cation   
431 CHNH2 aminomethylene   
432 CHNH2+ Aminocarbene cation   
433 CH2PH Phosphaethene 1A'Cs
434 BH2NH2 Boranamine   
435 CH2NH2+ methyleneamine cation 1A1C2v
436 N2H4 Hydrazine 1AC2
437 N2H4+ hydrazine cation 2AGC2h
438 CH3NH2 methyl amine 1A'Cs
439 CH3NH2+ methyl amine cation 2A'Cs
440 SiH3NH2 Silane, amino   
441 N2H5+ protonated hydrazine 1A'Cs
442 BH3PH3 borane phosphine   
443 BH3NH3 borane ammonia 1A1C3v
444 CH3NH3 methyl ammonium radical 2A1C3v
445 CH3PH3+ methyl phosphine, protonated 1A1C3v
446 NH3NH3 Ammonia Dimer 1AgC2h
447 NH3NH3 Ammonia Dimer 1A'Cs
448 N2H7+ ammonia ammonium dimer   
449 LiO lithium oxide 2ΣC∞v
450 LiO- lithium oxide anion 1ΣC∞v
451 LiO- lithium oxide anion 3ΣC∞v
452 LiO+ lithium oxide cation 3ΣC∞v
453 LiO+ lithium oxide cation 1ΣC∞v
454 LiS Lithium monosulfide 2ΠC∞v
455 LiS+ Lithium sulfide cation 3ΣC∞v
456 NaO sodium monoxide 2ΣC∞v
457 NaS Sodium sulfide 2ΠC∞v
458 LiSe Lithium monoselenide   
459 BeO beryllium oxide 1ΣC∞v
460 BeO- Beryllium monoxide anion 2ΣC∞v
461 BeO+ Beryllium monoxide cation 2ΠC∞v
462 BeS beryllium sulfide 1ΣC∞v
463 MgO magnesium oxide 1Σ+C∞v
464 MgO- magnesium oxide anion 2ΣC∞v
465 MgO+ magnesium oxide cation 2ΠC∞v
466 CaO Calcium monoxide 1ΣC∞v
467 MgS magnesium sulfide 1ΣC∞v
468 MgS- magnesium sulfide anion 2ΣC∞v
469 MgS+ magnesium sulfide cation 2ΠC∞v
470 BO boron monoxide 2ΣC∞v
471 BO- boron monoxide anion 1ΣC∞v
472 AlO Aluminum monoxide 2ΣC∞v
473 AlO- Aluminum monoxide anion 1ΣC∞v
474 AlO+ aluminum monoxide cation 1ΣC∞v
475 BS boron sulfide 2ΣC∞v
476 AlS Aluminum sulfide 2ΣC∞v
477 ScO Scandium monoxide 2ΣC∞v
478 GaO Gallium monoxide 2ΣC∞v
479 GaS Gallium monosulfide   
480 BO+ boron monoxide cation 1ΣC∞v
481 CO Carbon monoxide 1ΣC∞v
482 CO Carbon monoxide 3ΠC∞v
483 CO- carbon monoxide anion 2ΠC∞v
484 CO+ carbon monoxide cation 2ΣC∞v
485 CS carbon monosulfide 1ΣC∞v
486 SiO Silicon monoxide 1ΣC∞v
487 SiO- silicon monoxide anion 2ΠC∞v
488 SiO+ silicon monoxide cation 2ΣC∞v
489 SiS silicon monosulfide 1ΣC∞v
490 SiS- silicon monosulfide anion 2ΠC∞v
491 SiS+ silicon monosulfide cation 2ΣC∞v
492 TiO Titanium monoxide 3ΔC∞v
493 CSe Carbon monoselenide 1ΣC∞v
494 GeO Germanium monoxide 1ΣC∞v
495 GeO+ Germanium monoxide cation 2ΣC∞v
496 GeS Germanium monosulfide 1ΣC∞v
497 SiSe Silicon Monoselenide   
498 SiSe+ Silicon Monoselenide cation   
499 GeSe Germanium monoselenide   
500 NO Nitric oxide 2ΠC∞v
501 NO- nitric oxide anion 3ΣC∞v
502 NO- nitric oxide anion 1ΔC∞v
503 NO+ nitric oxide cation 1ΣC∞v
504 NS Mononitrogen monosulfide 2ΠC∞v
505 NS- nitrogen sulfide anion 3ΣC∞v
506 NS- nitrogen sulfide anion 1ΣC∞v
507 NS+ nitrogen sulfide cation 1ΣC∞v
508 PO Phosphorus monoxide 2ΠC∞v
509 PO- phosphorus monoxide anion 3ΣC∞v
510 PO+ phosphorus monoxide cation 1ΣC∞v
511 PS phosphorus sulfide 2ΣC∞v
512 PS- phosphorus monosulfide anion 3ΣC∞v
513 PS+ phosphorus monosulfide cation 1ΣC∞v
514 VO Vanadium monoxide 4Σ- 
515 NSe Nitrogen monoselenide 2ΠC∞v
516 AsS Arsenic monosulfide 2ΠC∞v
517 PSe Phosphorus monoselenide 2ΠC∞v
518 AsSe Arsenic monoselenide 2ΠC∞v
519 O2 Oxygen diatomic 3ΣgD∞h
520 O2 Oxygen diatomic 1ΔgD∞h
521 O2- oxygen diatomic anion 2ΠD∞h
522 O2-- dioxygen dianion   
523 O2+ diatomic oxygen cation 2ΠgD∞h
524 SO Sulfur monoxide 3ΣC∞v
525 SO Sulfur monoxide 1ΣC∞v
526 SO- sulfur monoxide anion 2ΠC∞v
527 SO+ sulfur monoxide cation 2ΠC∞v
528 S2 Sulfur diatomic 3ΣgD∞h
529 S2- sulfur diatomic anion 2ΠD∞h
530 S2+ sulfur diatomic cation 2ΠD∞h
531 SeO Selenium monoxide 3ΣC∞v
532 Se2 Selenium diatomic 3ΣgD∞h
533 LiOH lithium hydroxide 1ΣC∞v
534 BeOH beryllium monohydroxide 2A'Cs
535 BeOH beryllium monohydroxide 2ΣC∞v
536 HBO Boron hydride oxide 1ΣC∞v
537 HBS hydrogen boron sulfide 1ΣC∞v
538 COH Hydroxymethylidyne   
539 COH+ Carbon Monoxide, protonated 1ΣC∞v
540 HCO Formyl radical 2A'Cs
541 HCO- formyl anion 1A'Cs
542 HCO+ Formyl cation 1ΣC∞v
543 HCS- Thioformyl anion 1A'Cs
544 HNO Nitrosyl hydride 1A'Cs
545 HNO- Nitrosyl hydride anion 2A"Cs
546 HNO+ Nitrosyl hydride cation 2A'Cs
547 NOH Hydroxyimidogen 3A"Cs
548 NOH+ O-protonated nitric oxide 2A'Cs
549 HNS Sulfur imide 1A'Cs
550 HNS- Sulfur imide anion 2ACs
551 HO2 Hydroperoxy radical 2A"Cs
552 HO2+ Hydroperoxy cation 3A"Cs
553 HO2+ Hydroperoxy cation 1A'Cs
554 HSO+ Sulfur Monoxide, S-protonated   
555 SOH Sulfur Hydroxide   
556 SOH+ Sulfur Monoxide, protonated   
557 HS2 Thiosulfeno radical 2A"Cs
558 H2CO Formaldehyde 1A1C2v
559 H2CO- formaldehyde anion 2A'Cs
560 H2CO- formaldehyde anion   
561 H2CO+ formaldehyde cation 2B2C2v
562 HOCH hydroxycarbene 1A'CS trans
563 HOCH hydroxycarbene 1A'CS cis
564 H2CS Thioformaldehyde 1A1C2v
565 H2CS- thioformaldehyde anion   
566 H2CS- thioformaldehyde anion   
567 H2CS+ thioformaldehyde cation 2B2C2v
568 H2CSe Selenoformaldehyde   
569 H2NO nitroxide 2B1C2v
570 H2NO nitroxide 2A'Cs
571 H2O2 Hydrogen peroxide 1AC2
572 H2O2 Hydrogen peroxide 1AgC2h
573 H2O2+ Hydrogen peroxide cation 2BgC2h
574 H2O2+ Hydrogen peroxide cation 2A1C2v
575 H2OO water oxide   
576 HOSH hydrogen thioperoxide   
577 H2S2 Disulfane 1AC2
578 H2S2+ hydrogen disulfide cation 2BgC2h
579 H2Se2 hydrogen diselenide   
580 CH2OH Hydroxymethyl radical 2AC1
581 CH2OH+ hydroxymethyl cation 1A'Cs
582 CH3O- methoxy anion 1A1C3v
583 CH3O+ Methoxy cation 3A1C3v
584 H2CSH+ Thioformaldehyde, protonated 1A'Cs
585 NH2OH hydroxylamine 1A'Cs
586 NH2OH+ Hydroxylamine cation   
587 NH3O Ammonia Oxide 1A1C3v
588 H2POH Phosphinous acid 1A1'CS trans
589 H2POH Phosphinous acid 1A1'CS cis
590 H3PO Phosphine oxide 1A1C3v
591 NH2SH Thiohydroxylamine   
592 CH3OH Methyl alcohol 1A'Cs
593 CH3OH- Methyl alcohol anion 2A'Cs
594 CH3OH- Methyl alcohol anion 2A'CS eclipsed
595 CH3OH+ Methyl alcohol cation 2A"Cs
596 CH3SH Methanethiol 1A'Cs
597 CH3SH+ Methanethiol cation 2A"Cs
598 SiH3OH silanol   
599 NH2OH2+ protonated hydroxylamine   
600 NH3OH+ N-protonated hydroxylamine   
601 H2OH2O water dimer 1A'Cs
602 CH3OH2+ Methanol, protonated 1A'Cs
603 H5O2+ Dihydroxonium ion 1AC2
604 LiF lithium fluoride 1ΣC∞v
605 LiCl lithium chloride 1ΣC∞v
606 LiCl- lithium chloride anion 2ΣC∞v
607 LiCl+ lithium chloride cation 2ΠC∞v
608 NaF sodium fluoride 1ΣC∞v
609 NaF- sodium fluoride anion 2ΣC∞v
610 NaF+ sodium fluoride cation 2ΣC∞v
611 NaCl Sodium Chloride 1ΣC∞v
612 NaCl- sodium chloride anion 2ΣC∞v
613 NaCl+ sodium chloride cation 2ΠC∞v
614 LiBr Lithium Bromide 1ΣC∞v
615 NaBr Sodium Bromide 1ΣC∞v
616 LiF- lithium fluoride anion 2ΣC∞v
617 LiF+ lithium fluoride cation 2ΠC∞v
618 BeF Beryllium monofluoride 2ΣC∞v
619 BeF- Beryllium monofluoride anion 1ΣC∞v
620 BeF+ Beryllium monofluoride cation 1ΣC∞v
621 BeCl beryllium monochloride 2ΣC∞v
622 MgF Magnesium monofluoride 2ΣC∞v
623 MgF- magnesium fluoride anion 1ΣC∞v
624 MgF+ magnesium fluoride cation 1ΣC∞v
625 MgCl magnesium monochloride 2ΣC∞v
626 MgCl- magnesium monochloride anion 1ΣC∞v
627 MgCl+ magnesium monochloride cation 1ΣC∞v
628 ZnF Zinc monofluoride 2ΣC∞v
629 CaBr Calcium monobromide   
630 BF Boron monofluoride 1ΣC∞v
631 BF- Boron monofluoride anion 2ΠC∞v
632 BF+ Boron monofluoride cation 2ΣC∞v
633 AlF Aluminum monofluoride 1Σ+C∞v
634 AlF- Aluminum monofluoride anion 2ΠC∞v
635 AlF+ Aluminum monofluoride cation 2ΣC∞v
636 BCl boron monochloride 1ΣC∞v
637 BCl+ boron monochloride cation 2ΣC∞v
638 AlCl Aluminum monochloride 1ΣC∞v
639 ScF Scandium monofluoride 1ΣC∞v
640 BBr Boron monobromide 1ΣC∞v
641 GaF Gallium monofluoride 1ΣC∞v
642 GaF+ Gallium monofluoride cation 2ΣC∞v
643 AlBr Aluminum monobromide   
644 GaCl Gallium monochloride 1ΣGC∞v
645 GaCl+ Gallium monochloride cation 2ΣC∞v
646 GaBr Gallium monobromide   
647 CF Fluoromethylidyne 2ΠC∞v
648 CF- carbon monofluoride anion 1ΣC∞v
649 CF+ carbon monofluoride cation 1ΣC∞v
650 CCl carbon monochloride 2ΠC∞v
651 SiF silicon monofluoride 2ΠC∞v
652 SiF- silicon monofluoride anion 3ΣC∞v
653 SiF+ silicon monofluoride cation 1ΣC∞v
654 SiCl Clorosilylidyne 2ΠC∞v
655 SiCl- silicon monochloride anion 3ΣC∞v
656 SiCl+ silicon monochloride cation 1ΣC∞v
657 CBr Carbon monobromide 2ΠC∞v
658 GeF Germanium monofluoride 2ΠC∞v
659 GeF+ Germanium monofluoride cation 1ΣC∞v
660 GeCl Germanium monochloride 2ΠC∞v
661 GeCl+ Germanium monochloride cation   
662 SiBr Silicon monobromide 2ΠC∞v
663 SiBr+ Silicon monobromide cation   
664 NF nitrogen fluoride 3ΣC∞v
665 NF nitrogen fluoride 1ΣC∞v
666 NF- nitrogen monofluorine anion 2ΠC∞v
667 NF+ nitrogen monofluoirde cation 2ΠC∞v
668 NCl nitrogen monochloride 3ΣC∞v
669 NCl nitrogen monochloride 1ΣC∞v
670 PF phosphorus monofluoride 3ΣC∞v
671 PF phosphorus monofluoride 1ΔC∞v
672 PF- phosphorus monofluoride anion 2ΠC∞v
673 PF+ phosphorus monofluoride cation 2ΠC∞v
674 PCl phosphorus chloride 3ΣC∞v
675 PCl- phosphorus monochloride anion 2ΠC∞v
676 PCl+ phosphorus monochloride cation 2ΠC∞v
677 AsF Arsenic monofluoride 3ΣC∞v
678 AsF Arsenic monofluoride 1ΔC∞v
679 NBr nitrogen monobromide 3Σ-C∞v
680 AsCl Arsenic monochloride 3ΣC∞v
681 PBr Phosphorus monobromide   
682 FO Oxygen monofluoride 2ΠC∞v
683 FO- flourine oxide anion 1ΣC∞v
684 FO+ fluorine monoxide cation 3ΣC∞v
685 ClO Monochlorine monoxide 2ΠC∞v
686 ClO+ chlorine monoxide cation 3ΣC∞v
687 SF Monosulfur monofluoride 2ΠC∞v
688 SF- sulfur monofluoride anion 1ΣC∞v
689 SF+ sulfur monofluoride cation 3ΣC∞v
690 SCl sulfur monochloride 2ΠC∞v
691 SCl- sulfur monochloride anion 1ΣC∞v
692 SCl+ sulfur monochloride cation 3ΣgC∞v
693 BrO Bromine monoxide 2ΠC∞v
694 BrO- Bromine monoxide anion 1ΣC∞v
695 BrO+ Bromine monoxide cation   
696 SeF Selenium monofluoride 2ΠC∞v
697 SBr Sulfur monobromide radical   
698 SBr+ Sulfur monobromide cation   
699 SeCl Selenium monochloride 2ΠC∞v
700 SeBr Selenium monobromide   
701 BrCl Bromine monochloride 1ΣC∞v
702 F2 Fluorine diatomic 1ΣgD∞h
703 F2- flourine diatomic anion 2ΣuD∞h
704 F2+ flourine diatomic cation 2ΠgD∞h
705 ClF Chlorine monofluoride 1Σ+C∞v
706 ClF+ clorine monofluoride cation 2ΠC∞v
707 Cl2 Chlorine diatomic 1ΣgD∞h
708 Cl2- chlorine diatomic anion 2ΣuD∞h
709 Cl2+ chlorine diatomic cation 2ΠgD∞h
710 BrF Bromine monofluoride 1ΣC∞v
711 Br2 Bromine diatomic 1ΣgD∞h
712 Br2- bromine diatomic anion 2ΣuD∞h
713 Br2+ bromine diatomic cation 2ΠgD∞h
714 HCF Fluoromethylene 1A'Cs
715 HCF Fluoromethylene 3A"Cs
716 HCCl Chloromethylene 1A'Cs
717 HCCl Chloromethylene 3A"Cs
718 HSiF fluorosilylene   
719 HSiCl Chlorosilylene   
720 HSiBr monobromosilylene   
721 CHBr bromomethylene 1A'Cs
722 HOF Hypofluorous acid 1A'Cs
723 HOCl hypochlorous acid 1A'Cs
724 HOCl+ hypochlorous acid cation   
725 HOBr Hypobromous acid 1A'Cs
726 HOBr+ Hypobromous acid cation 2A"Cs
727 F2H+ Fluorine, protonated 1A'Cs
728 FHF- Hydrogen difluoride anion 1ΣgD∞h
729 ClFH+ Chlorine fluoride, F-protonated   
730 FClH+ Chlorine fluoride, Cl-protonated   
731 Cl2H+ Chlorine, protonated 1A'Cs
732 CH2Br bromomethyl radical   
733 CH2F fluoromethyl radical 2ACs
734 CH2F+ fluoromethyl cation   
735 CH2Cl+ chloromethyl cation   
736 CH2Cl chloromethyl radical 2A'Cs
737 CH2Cl chloromethyl radical 2B1C2v
738 NH2F monofluoroamine 1A'Cs
739 NH2Cl chloramine 1A'Cs
740 CH3F+ methyl fluoride cation   
741 CD3F methylfluoride-d3 1A1C3v
742 CH3F Methyl fluoride 1A1C3v
743 CD3Cl methyl chloride d3 1A1C3v
744 CH3Cl Methyl chloride 1A1C3v
745 CH3Cl+ Methyl chloride cation   
746 SiH3F monofluorosilane 1A1C3v
747 SiH3Cl chlorosilane 1A1C1
748 CH3Br methyl bromide 1A1C3v
749 GeH3F monofluorogermane   
750 GeH3Cl monochlorogermane   
751 NH3Cl+ protonated monochloroammonia   
752 CH3ClH+ methyl chloride, protonated   
753 NH4Cl Ammonium chloride   
754 LiNe+ Lithium Neon cation   
755 Ne2 Neon diatomic 1ΣgD∞h
756 Ne2+ Neon diatomic cation 2ΣuD∞h
757 Ar2 Argon diatomic 1SgD∞h
758 Ar2+ Argon diatomic cation 2ΣuD∞h
759 Li3 Lithium trimer 2B2C2v
760 Li3+ Lithium trimer cation 1A1'D3h
761 C3 carbon trimer 1ΣgD∞h
762 C3 carbon trimer 1A1C2v
763 SiC2 Silicon dicarbide   
764 C3H3- Propargyl anion 1A'Cs
765 C3H3+ cyclopropenyl cation 1A1D3h
766 C3H4 cyclopropene 1A1C2v
767 CH2CCH2 allene 1A1D2d
768 CH3CCH propyne 1A'C3v
769 C3H5 Allyl radical 2A2C2v
770 CH3CHCH 1-propenyl radical 2A'Cs
771 C3H6 Cyclopropane 1A1'D3h
772 CH2CHCH3 Propene 1A'Cs
773 C3H7 n-Propyl radical 2A"C1
774 C3H7+ cyclopropane, protonated   
775 CH3CHCH3 Isopropyl radical 2AC2
776 CH3CHCH3+ Isopropyl cation 1AC2
777 C3H8 Propane 1A1C2v
778 Si3H8 trisilane   
779 LiCN lithium cyanide 1ΣC*V LiCN
780 LiCN lithium cyanide 1A'Cs
781 LiCN lithium cyanide 1ΣC*V LiNC
782 NaCN Sodium Cyanide 1ΣC∞v
783 NaCN Sodium Cyanide 1ACs
784 NaCN Sodium Cyanide 1ΣC∞v
785 ZnCN Zinc monocyanide 2ΣC∞v
786 ZnNC Zinc isocyanide 2ΣC∞v
787 AlCN Aluminum monocyanide   
788 AlNC Aluminum isocyanide   
789 CN2 3H-Diazirin-3-ylidene 1A1C2v
790 CNN Diazocarbene   
791 NCN Cyanoimidogen 3ΣgD∞h
792 NCN Cyanoimidogen 1ΣgD∞h
793 N3 azide radical 2ΠgD∞h
794 N3+ azide cation 3ΣgD∞h
795 N3+ azide cation 3ΣC∞v
796 HCCN cyanomethylene 3ΣC∞v
797 HCCN cyanomethylene   
798 HN3 hydrogen azide 1A'Cs
799 HN3+ Hydrazoic acid cation   
800 HNCNH diiminomethane 1AC2
801 HNNNH+ 1,2-Triazadienium   
802 NH2NN+ hydrazoic acid, protonated   
803 CH3CN Acetonitrile 1A1C3v
804 CH3CN- acetonitrile anion 2EC3v
805 HCNCH2+ 2H-Azirine cation   
806 HNCNH2+ diiminomethane, protonated 1A'Cs
807 NH2CNH+ cyanamide, cn protonated   
808 NH3CN+ cyanamide, amine protonated   
809 CH3CHN methylmethaniminyl radical 2A'Cs
810 C2H6N+ aziridine, protonated 1A1C2v
811 CH3CH2NH2 Ethylamine   
812 Li2O dilithium oxide 1ΣgD∞h
813 Li2O+ dilithium oxide cation 2ΠD∞h
814 Li2S dilithium sulfide 1ΣGD∞h
815 Li2S dilithium sulfide 1A1C2v
816 Na2O disodium monoxide 1ΣgLinear
817 Na2O disodium monoxide 1A1C2v
818 Na2S Sodium sulfide   
819 Na2S Sodium sulfide   
820 LiO2 Lithium dioxide   
821 NaO2 Sodium superoxide   
822 CCO Dicarbon monoxide 3ΣC∞v
823 CCO Dicarbon monoxide 1ΠC∞v
824 NCO isocyanato radical 2ΠC∞v
825 BO2- Boron dioxide anion 1ΣgD∞h
826 N2O Nitrous oxide 1ΣC∞v
827 N2O- Nitrous oxide anion 2A'Cs
828 NNS Nitrogen sulfide 1ΣC∞v
829 CO2 Carbon dioxide 1ΣgD∞h
830 CO2- Carbon dioxide anion 2A1C2v
831 CO2+ Carbon dioxide cation 2ΠC∞v
832 OCS Carbonyl sulfide 1ΣC∞v
833 CS2 Carbon disulfide 1ΣgD∞h
834 CS2- Carbon disulfide anion 2A1C2v
835 TiO2 Titanium dioxide 1A1C2v
836 GeO2 Germanium dioxide 1ΣgD∞h
837 OCSe Carbonyl selenide 1ΣC∞v
838 SCSe Carbon sulfide selenide   
839 GeS2 Germanium disulfide 1ΣGD∞h
840 NO2 Nitrogen dioxide 2A1C2v
841 NO2+ Nitrogen dioxide cation 1ΣGD∞h
842 NSO sulfinyl amidogen   
843 SNO Nitrogen oxide sulfide   
844 O3 Ozone 1A1Cs
845 SO2 Sulfur dioxide 1A1C2v
846 SSO Disulfur monoxide 1A'Cs
847 S3 Sulfur trimer 1A1C2v
848 S3 Sulfur trimer   
849 S3+ Sulfur trimer cation 2B2C2v
850 SeO2 Selenium dioxide 1A1C2v
851 SeO2+ Selenium dioxide cation 2A1C2v
852 HCCO ketenyl radical 2ΠC∞v
853 HCCO ketenyl radical 2A"Cs
854 HCNO fulminic acid 1ΣC∞v
855 HCOO formate neutral radical 2A'Cs
856 HOCO Hydrocarboxyl radical 1A'cis
857 HOCO Hydrocarboxyl radical 1A'trans
858 O3H+ protonated ozone 1A'Cs
859 O3H+ protonated ozone   
860 C2H2O Oxirene 1A1C2v
861 CH2CO Ketene 1A1C2v
862 CH2CS Thioketene   
863 Be(OH)2 Beryllium hydroxide   
864 Mg(OH)2 Magnesium dihydroxide 1AC2
865 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
866 NH2NO Nitrosamide 1AC1
867 H2COO Dioxymethyl radical 2A'Cs
868 H2COO+ dioxymethyl cation 2A'Cs
869 HCOOH Formic acid 1A'Cs
870 HCOOH Formic acid   
871 H2O3 Hydrogen trioxide 1AC2
872 CH2BOH hydroxy(methylene)borane 1A'Cs
873 BH3CO Borane carbonyl 1A1C3v
874 CH3BO Borane, methyloxo- 1A1C3v
875 CH2COH+ ketene, protonated   
876 CH3CO+ acetyl cation 1A1C3v
877 CH2NOH formaldoxime 1A'Cs
878 CH3NO nitrosomethane 1A'Cs
879 CHONH2 formamide 1A'Planar
880 CHONH2 formamide 1ANon-Planar
881 CNOH3 1,2-oxaziridine 1AC1
882 HOCHNH hydroxymethylimine 1A'CS H all up
883 HOCHNH hydroxymethylimine 1A'CS OH down
884 NHCHSH Methanimidothioic acid   
885 CH3OO- methylperoxy anion 1A'Cs
886 C2H4O Ethylene oxide 1A1C2v
887 C2H4O+ ethylene oxide cation   
888 CH3CHO Acetaldehyde 1A'Cs
889 CH3CHO+ acetaldehyde cation   
890 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
891 C2H4S Thiirane 1A1C2v
892 CH2CHSH Ethenethiol   
893 H2CONH2+ protonated formamide 1A'Cs
894 NH2CHOH+ Formamide, O-protonated   
895 CH3SSH Hydrogen methyl disulfide   
896 HSCH2SH Methanedithiol   
897 C2H4OH+ ethylene oxide, protonated 1A'Cs
898 CH3CH2O Ethoxy radical 2A'Cs
899 CH3CHOH 1-hydroxy-ethyl radical 2AC1
900 CH3CH2OH Ethanol 1A'Cs
901 CH3OCH3 Dimethyl ether 1A1C2v
902 CH3CH2SH ethanethiol 1A'Cs
903 CH3CH2SH ethanethiol 1AC1
904 CH3SCH3 Dimethyl sulfide 1A1C2v
905 CH3SCH3+ dimethyl sulfide cation   
906 CNF iso cyanogen fluoride 1ΣC∞v
907 BrCN Cyanogen bromide 1ΣC∞v
908 FBO Boron monofluoride monoxide   
909 BeF2 Beryllium fluoride 1ΣgD∞h
910 MgF2 Magnesium fluoride 1ΣgD∞h
911 BeCl2 Beryllium chloride 1ΣgD∞h
912 BeBr2 Beryllium bromide   
913 FCO Carbonyl fluoride 2A'Cs
914 FCO+ Carbonyl fluoride cation 1ΣC∞v
915 ClCO carbonyl monochloride 2A'Cs
916 BF2 Boron difluoride radical 2A1C2v
917 FNO Nitrosyl fluoride 1A'Cs
918 ClNO Nitrosyl chloride 1A'Cs
919 FNS Thionitrosyl fluoride 1A'Cs
920 FSN Thiazyl fluoride 1A'Cs
921 OPCl Phosphorus oxychloride   
922 CF2 Difluoromethylene 1A1D∞h
923 CFCl chlorofluoromethylene 1A'Cs
924 SiF2 Silicon difluoride 1A1C2v
925 SiF2 Silicon difluoride 3B1C2v
926 CCl2- dichloromethylene anion 2B1C2v
927 GeF2 Germanium difluoride 1A1C2v
928 GeCl2 Germanium dichloride 1A1C2v
929 FOO+ Fluorine dioxide cation   
930 OClO Chlorine dioxide 2B1D∞h
931 OClO- Chlorine dioxide anion 1A'Cs
932 ClSO Sulfur chloride oxide 2A"Cs
933 BrOO Bromine dioxide   
934 PF2 Phosphorus difluoride   
935 PF2+ Phosphorus difluoride cation   
936 FClO chlorosyl fluoride 1A'Cs
937 ClOF Chlorine hypofluorite 1A'Cs
938 SF2 sulfur difluoride 1A1C2v
939 SF2- sulfur difluoride anion 2A'Cs
940 SF2- sulfur difluoride anion 2ΠD∞h
941 SCl2 Sulfur dichloride 1A1C2v
942 SeF2 Selenium difluoride   
943 SeCl2 Selenium Dichloride   
944 SBr2 Sulfur dibromide   
945 SeBr2 Selenium dibromide   
946 Br3- tribromide anion   
947 SFCl Sulfur chloride fluoride   
948 HCCF Fluoroacetylene 1ΣC∞v
949 HFCO+ formyl fluoride cation 2A'Cs
950 COHCl Formyl chloride 1A'Cs
951 CHF2 difluoromethyl radical 2ACs
952 CHF2+ difluoromethyl cation   
953 CHFCl Chlorofluoromethyl radical   
954 CHFCl+ Chlorofluoromethyl cation   
955 CHCl2+ dichloromethyl cation   
956 HOClO Chlorous acid 1AC1
957 NHF2 difluoramine   
958 NHCl2 dichloroamine   
959 CH2F2 Methane, difluoro- 1A1C2v
960 SiH2F2 difluorosilane   
961 CH2Cl2 Methylene chloride 1A1C2v
962 CH2BrCl Methane, bromochloro- 1A'Cs
963 CH2Br2 dibromomethane 1A1C2v
964 SiH2Cl2 dichlorosilane 1A1C2v
965 CH3MgBr Methyl Magnesium Bromide   
966 CH2CHF Ethene, fluoro- 1A'Cs
967 CH2FOH fluoromethanol   
968 C2H5Br Ethyl bromide 1A'Cs
969 KrF2 Krypton difluoride 1ΣGD∞h
970 B4H10 Tetraborane(10) 1A1C2v
971 C4 Carbon tetramer 3ΣgD∞h
972 C4 Carbon tetramer   
973 C4H2+ diacetlyene cation 2ΠgD∞h
974 C4H4 cyclobutadiene 1AgD2h
975 C4H4 Tetrahedrane   
976 C4H6 1-Methylcyclopropene 1AC1
977 CH3CH2CH2CH3 Butane 1AgAnti
978 Li3N trilithium nitride 1A'D3h
979 C2N2 Cyanogen 1ΣgD∞h
980 P4 Phosphorus tetramer 1A1Td
981 As4 Arsenic tetramer 1A1Td
982 HCCCN+ Cyanoacetylene cation 2ΠC∞v
983 H2CNCN cyanamide, methylene   
984 HNCCNH Ethenediimine   
985 C3H3N+ acrylonitrile cation 2A"Cs
986 C2H5CN ethyl cyanide 1A'Cs
987 CH5N3 Guanidine 1AC1
988 C4H6 Bicyclo[1.1.0]butane 1A1C2v
989 CH7N3 triaminomethane   
990 N(SiH3)3 trisilylamine   
991 Na2O2 disodium dioxide   
992 C3O Tricarbon monoxide 1ΣC∞v
993 ONNO NO dimer 1Agtrans C2H
994 ONNO NO dimer 1A1cis C2V
995 S2N2 Disulfur dinitride 1AGD2h
996 NO3- nitrate anion 1A1'D3h
997 SO3 Sulfur trioxide 1A1'D3h
998 SO3- Sulfur trioxide anion 2A1pyramidal
999 SO3- Sulfur trioxide anion 2A2"planar
1000 SO3-- Sulfate dianion   
1001 S4 Sulfur tetramer   
1002 S4 Sulfur tetramer   
1003 S4 Sulfur tetramer   
1004 HNO3 Nitric acid 1A'Cs
1005 C3H2O Propadienal   
1006 C3H2O Propadienal   
1007 C2H2O2 Ethanedial 1AgC2h
1008 CH3NCO methylisocyante   
1009 CH3NO2 Methane, nitro- 1A'Cs
1010 H3AlO3 Aluminum hydroxide   
1011 CH2CHCHO Acrolein 1A'Cs
1012 CH2CHCHO Acrolein   
1013 NH2CONH2 Urea 1A1C2v
1014 CH3COCH2 Acetonyl radical 2A"Cs
1015 CH3CH2CHO Propanal 1A'Cs
1016 CH3COCH3 Acetone 1A1C2v
1017 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1018 C3H7OH 1-Propanol   
1019 Li2F2 Lithium fluoride dimer   
1020 CF2O Carbonic difluoride 1A1C2v
1021 CF2O+ Carbonic difluoride cation   
1022 COFCl Carbonic chloride fluoride 1A'Cs
1023 Cl2CS Thiophosgene 1A1C2v
1024 BF3 Borane, trifluoro- 1A'D3h
1025 BF3- Borane, trifluoro- anion 2A1C3v
1026 BF3+ boron trifluoride cation   
1027 AlF3 Aluminum trifluoride 1A1'D3h
1028 BCl3 Borane, trichloro- 1A1'D3h
1029 BCl3+ Boron Trichloride cation   
1030 GaF3 Gallium trifluoride 1A1'D3h
1031 GaCl3 Gallium trichloride 1A1'D3h
1032 CF2Cl difluorochloromethyl radical   
1033 SiF3+ Silicon trifluoride cation 1A1'D3h
1034 CFCl2 dichlorofluoromethyl radical   
1035 SiCl3+ trichlorosilyl cation 1A1'D3h
1036 FOOF Perfluoroperoxide 1AC2
1037 ClO2F Chloryl fluoride 1A'Cs
1038 SSCl2 Thiothionyl chloride   
1039 NF3 Nitrogen trifluoride 1A1C3v
1040 NF3- Nitrogen trifluoride anion 2A1C3v
1041 NF3- Nitrogen trifluoride anion 2ACs
1042 NF3+ Nitrogen trifluoride cation 2A1C3v
1043 NCl3 nitrogen trichloride 1A1C3v
1044 NBr3 Nitrogen Tribromide 1A1C3v
1045 PBr3 Phosphorus tribromide 1A1C3v
1046 SF3 Sulfur trifluoride 2A'Cs
1047 HClO3 Chloric Acid 1A'Cs
1048 HClO3 Chloric Acid 1AC1
1049 CHF3 Methane, trifluoro- 1A1C3v
1050 SiHF3 trifluorosilane   
1051 CHBrF2 Methane, bromodifluoro- 1A'Cs
1052 CHFClBr fluorochlorobromomethane 1AC1
1053 CHBrCl2 Methane, bromodichloro- 1A'Cs
1054 AsF3H+ Arsenic trifluoride, protonated   
1055 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1056 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1057 C2H4F2 1,2-difluoroethane 1AgC2H anti
1058 C2H4F2 1,2-difluoroethane 1AC2 gauche
1059 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1060 CH2CHCH2F Allyl Fluoride   
1061 CH2CHCH2F Allyl Fluoride   
1062 CH3CHCHF trans-1-Fluoro-1-propene   
1063 CH3CHFCH3 2-Fluoropropane 1A'Cs
1064 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1065 B5H9 pentaborane9   
1066 C5H4 pentatetraene   
1067 C5H8 Bicyclo[1.1.1]pentane   
1068 C3H4N2 4H-Imidazole 1A'Cs
1069 C3O2 Carbon suboxide 1ΣGD∞h
1070 B2O3 diboron trioxide   
1071 B2O3 diboron trioxide   
1072 C3H2O2 Propiolic acid 1A'Cs
1073 C3H3NO Isoxazole 1A'Cs
1074 C4H4O Furan 1A1C2
1075 C2H4O3 1,2,3-trioxolane 1A'Cs
1076 CH2CHSCHCH2 Divinyl sulfide   
1077 C4H10O Ethoxy ethane 1A1C2v
1078 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1079 CF2Cl2 difluorodichloromethane 1A1C2v
1080 CF3Br Bromotrifluoromethane 1A1C3v
1081 GeF4 Germanium tetrafluoride 1A1Td
1082 CCl4 Carbon tetrachloride 1A1Td
1083 SF4 Sulfur tetrafluoride 1A1C2v
1084 CH2ClCCCl 1,3-dichloropropyne   
1085 CHCl2CCH 3,3-dichloropropyne   
1086 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1087 C2H2N2O Furazan   
1088 C6H6 Benzene 1A1gD6h
1089 C3H2O3 vinylene carbonate   
1090 C2H4O4 Formic acid dimer 1AGC2h
1091 C5H6O 2H-Pyran   
1092 C4H6O2 γ–Butyrolactone 1AC1
1093 C3H6O3 1,3,5-Trioxane 1A1C1
1094 C4H8O2 Ethyl acetate 1A'Cs
1095 PF5 Phosphorus pentafluoride 1A1'D3h
1096 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1097 C5H4O2 furfural 1A'OCCO cis
1098 C5H4O2 furfural 1A'OCCO trans
1099 C6H12O Oxepane   
1100 SF6 Sulfur Hexafluoride 1A1GOh
1101 C8H8 cubane 1A1GOh
1102 C6H12N2 Triethylenediamine 1A1D3
1103 C6H5CHO benzaldehyde 1A'Cs
1104 B12H12-- Dodecahydrododecaborate(2-)   
1105 C13H10 Fluorene   

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 H3+ hydrogen trimer cation h3+  
6 HeH Helium hydride heh  
7 K Potassium atom k  
8 K- Potassium atom anion k-  
9 K+ Potassium atom cation k+  
10 Cu Copper atom cu  
11 Cu- Copper atom anion cu-  
12 Cu+ Copper atom cation cu+  
13 NaH- sodium hydride anion nah-  
14 KH Potassium hydride kh  
15 KH+ Potassium hydrogen cation kh+  
16 CuH Copper monohydride cuh  
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 ZnH Zinc monohydride znh  
24 CaH2 Calcium Hydride cah2  
25 ZnH2 Zinc hydride znh2  
26 ScH+ Scandium monohydride cation sch+  
27 BH2 boron dihydride bh2  
28 AlH2 aluminum dihydride alh2  
29 AlH2- aluminum dihydride anion alh2-  
30 AlH2+ aluminum dihydride cation 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 anion sih2-  
38 SiH2+ silicon dihydride cation sih2+  
39 SnH4 Stannane snh4  
40 Sb Antimony atom sb  
41 SbH Antimony monohydride sbh  
42 ND2 Amidogen-d2 nd2  
43 PH2 Phosphino radical ph2  
44 ND3 Ammonia-d3 nd3  
45 SbH3 Stibine sbh3  
46 Cr Chromium atom cr  
47 Te Tellurium atom te  
48 Te+ Tellurium atom cation te+  
49 TeH Telluryl radical teh  
50 D2O Deuterium oxide d2o  
51 D2S Hydrogen sulfide-d2 d2s  
52 H2Te Hydrogen Telluride h2te  
53 Mn Manganese atom mn  
54 I Iodine atom iodine  
55 I- Iodine atom anion iodine-  
56 I+ Iodine atom cation iodine+  
57 HI Hydrogen iodide hi  
58 HI+ Hydrogen iodide cation hi+  
59 H2F+ dihydrogen fluoride cation h2f+  
60 H2I+ Iodonium h2i+  
61 Fe Iron atom fe  
62 Xe Xenon atom xe  
63 XeH+ Xenon, protonated xeh+  
64 Co Cobalt atom cobalt  
65 Ni Nickel atom ni  
66 LiK Lithium Potassium lik  
67 NaK Sodium Potassium nak  
68 NaK+ Sodium Potassium diatomic cation nak+  
69 K2 Potassium diatomic k2  
70 Cu2 Copper diatomic cu2  
71 Al2- aluminum diatomic anion al2-  
72 Al2+ aluminum diatomic cation al2+  
73 SiC- silicon monocarbide anion sic-  
74 SiC+ silicon monocarbide cation sic+  
75 Ge2 Germanium diatomic ge2  
76 ZnCH2 Zinc methylene znch2  
77 CCH2 vinylidene vinylidene  
78 CuCH3 monomethyl copper cuch3  
79 ZnCH3 Zinc monomethyl znch3  
80 CH2SiH2 silaethylene ch2sih2  
81 C2H5+ Ethyl cation c2h5+  
82 CH3SiH3 methyl silane ch3sih3  
83 GeH3CH3 methyl germane geh3ch3  
84 AlN- aluminum mononitride anion aln-  
85 AlN+ aluminum mononitride cation aln+  
86 CP- carbon monophosphide anion cp-  
87 CP+ carbon monophosphide cation cp+  
88 SiP- Silicon monophosphide anion sip-  
89 SiP+ Silicon monophosphide cation sip+  
90 TiN Titanium mononitride tin  
91 SbN Antimony nitride sbn  
92 As2 Arsenic diatomic as2  
93 HNB hydrogen nitrogen boron hnb  
94 HNC hydrogen isocyanide hnc  
95 HCP Phosphaethyne hcp  
96 NNH Dinitrogen monohydride nnh  
97 HPO Hydrogen phosphorus oxide hpo  
98 HPO+ Hydrogen phosphorus oxide cation hpo+  
99 H2CN+ hydrocyanonium cation h2cn+  
100 P2H4 Diphosphine p2h4  
101 CH3PH2 Methyl phosphine ch3ph2  
102 CH3NH3+ protonated methylamine ch3nh3+  
103 NaO- sodium oxide anion nao-  
104 NaO+ sodium oxide cation nao+  
105 KO Potassium monoxide ko  
106 KO+ Potassium monoxide cation ko+  
107 CuO Copper Monoxide cuo  
108 CaS Calcium sulfide cas  
109 ZnO zinc monoxide zno  
110 ZnS Zinc sulfide zns  
111 BeS- Beryllium monosulfide anion bes-  
112 BeS+ Beryllium monosulfide cation bes+  
113 BS- boron monosulfide anion bs-  
114 BS+ boron monosulfide cation bs+  
115 AlS- aluminum monosulfide anion als-  
116 AlS+ aluminum monosulfide cation als+  
117 CS- carbon monosulfide anion cs-  
118 CS+ carbon monosulfide cation cs+  
119 CSe- Carbon monoselenide anion cse-  
120 CSe+ Carbon monoselenide cation cse+  
121 AsO Arsenic monoxide aso  
122 SeO- selenium monoxide anion seo-  
123 SeO+ selenium monoxide cation seo+  
124 SeS Selenium monosulfide ses  
125 SeS- selenium monosulfide anion ses-  
126 SeS+ selenium monosulfide cation ses+  
127 TeO Tellurium monoxide teo  
128 Se2- selenium diatomic anion se2-  
129 Se2+ selenium diatomic cation se2+  
130 Te2 Tellurium diatomic te2  
131 NaOH sodium hydroxide naoh  
132 KOH Potassium hydroxide koh  
133 MgOH magnesium hydroxide mgoh  
134 CaOH Calcium monohydroxide caoh  
135 HCS Thioformyl radical hcs  
136 HCS+ Thioformyl cation hcs+  
137 HO2- Hydroperoxy anion ho2-  
138 CH3O Methoxy radical ch3o  
139 CH3S thiomethoxy ch3s  
140 NH3S sulfidoazane nh3s  
141 H3O2+ hydrogen peroxide, protonated h3o2+  
142 CH3SeH Methane selenol ch3seh  
143 CH3SH2+ protonated methylsulfide ch3sh2+  
144 H2ONH3 Water Ammonia Dimer h2onh3  
145 KF Potassium Fluoride kf  
146 KCl Potassium Chloride kcl  
147 CuF Copper monofluoride cuf  
148 LiBr- lithium bromide anion libr-  
149 LiBr+ lithium bromide cation libr+  
150 CuCl Copper monochloride cucl  
151 NaBr- sodium bromide anion nabr-  
152 NaBr+ sodium bromide cation nabr+  
153 KBr Potassium Bromide kbr  
154 LiI Lithium Iodide lii  
155 NaI Sodium Iodide nai  
156 KI Potassium Iodide ki  
157 CaF Calcium monofluoride caf  
158 CaCl calcium monochloride cacl  
159 TiCl Titanium Monochloride ticl  
160 ZnF- Zinc monofluoride anion znf-  
161 ZnF+ Zinc monofluoride cation znf+  
162 ZnCl Zinc monochloride zncl  
163 BeCl- beryllium monochloride anion becl-  
164 BeCl+ beryllium monochloride cation becl+  
165 BCl- boron monochloride anion bcl-  
166 AlCl- aluminum monochloride anion alcl-  
167 AlCl+ aluminum monochloride cation alcl+  
168 AlI Aluminum monoiodide ali  
169 CF- carbon monofluoride anion cf-  
170 CCl- carbon monochloride anion ccl-  
171 CCl+ carbon monochloride cation ccl+  
172 NCl- nitrogen monochloride anion ncl-  
173 NCl+ nitrogen monochloride cation ncl+  
174 SbF Antimony monofluoride sbf  
175 SbCl Antimony monochloride sbcl  
176 ClO- chlorine monoxide anion clo-  
177 IO Iodine monoxide io  
178 ClF- clorine monofluoride anion clf-  
179 BrF- bromine fluoride anion brf-  
180 BrF+ bromine fluoride cation brf+  
181 BrCl- bromine chloride anion brcl-  
182 BrCl+ bromine chloride cation brcl+  
183 IF Iodine monofluoride if  
184 ICl Iodine monochloride icl  
185 IBr Iodine monobromide ibr  
186 I2 Iodine diatomic i2  
187 I2+ Iodine diatomic cation i2+  
188 DOCl Hypochlorous acid-d docl  
189 HOI Hypoiodous acid hoi  
190 FHF Hydrogen difluoride fhf  
191 H2F2 Hydrogen fluoride dimer h2f2  
192 SiH3Br bromosilane sih3br  
193 CH3I methyl iodide ch3i  
194 SiH3I Silyl Iodide sih3i  
195 C3+ carbon trimer cation c3+  
196 C3H3 cyclopropenyl radical cpr  
197 C3H3 Propargyl radical propargyl  
198 C3H3+ Propargyl cation c3h3+  
199 C3H5+ Allyl cation allyl+  
200 Zn(CH3)2 dimethyl zinc dmz  
201 SiH2(CH3)2 dimethylsilane dms  
202 KCN Potassium cyanide kcn  
203 CuCN Copper cyanide cucn  
204 N3- azide anion n3-  
205 HCNN diazomethyl radical hcnn  
206 CH2N2 diazirine ch2n2  
207 CH2NN diazomethane ch2nn  
208 NH2CN cyanamide cyanamide  
209 CH3CN+ Acetonitrile cation ch3cn+  
210 CH3NC methyl isocyanide ch3nc  
211 CHNCH2 2H-Azirine c157164  
212 CHNHCH 1H-Azirine chnhch  
213 H2CCNH Ethenimine ch2cnh  
214 H2CNCH methyleneaminomethylene ch2nch  
215 HCCNH2 Ethynamine hccnh2  
216 NCNH3+ Cyanamide, protonated ncnh3+  
217 CH2CHNH vinylazine ch2chnh  
218 NHCHNH2 aminomethanimine cn2h4  
219 C2H5N Aziridine c2h5n  
220 CH2CHNH2 aminoethene aminoethene  
221 CH2NCH3 N-methylmethanimine nmm  
222 CH3CHNH ethanimine ethanimine  
223 NH2BHNH2 diaminoborane nh2bhnh2  
224 C2H5NH+ Protonated Aziridine c2h5nh+  
225 NH2CH2NH2 diaminomethane nh2ch2nh2  
226 CH3NHCH3 Dimethylamine ch3nhch3  
227 CH3PHCH3 dimethylphosphine ch3phch3  
228 NH2CH2NH3+ diaminoethane, protonated pdam  
229 (CH3)2NH2+ dimethylammonium cation dmam  
230 CH3CH2NH3+ ethylamine, protonated pea  
231 CNO- fulminate cno-  
232 NCO- cyanate nco-  
233 SCN thiocyanato radical scn  
234 SCN- thiocyanide anion scn-  
235 BO2 Boron dioxide bo2  
236 BO2+ Boron dioxide cation bo2+  
237 N2O+ Nitrous oxide cation n2o+  
238 PPO Phosphorus oxide phosphide ppo  
239 OCS+ Carbonyl sulfide cation cos+  
240 SiO2 silicon dioxide sio2  
241 CS2+ Carbon disulfide cation cs2+  
242 SiS2 Silicon disulfide sis2  
243 CSe2 Carbon diselenide cse2  
244 SCTe Carbon sulfide Telluride scte  
245 NO2- Nitrogen dioxide anion no2-  
246 PO2 Phosphorus dioxide po2  
247 PO2- Phosphorus dioxide anion po2-  
248 PO2+ Phosphorus dioxide cation po2+  
249 AsO2 Aresenic dioxide aso2  
250 O3- Ozone anion o3-  
251 O3+ Ozone cation o3+  
252 SO2- Sulfur dioxide anion so2-  
253 SO2+ Sulfur dioxide cation so2+  
254 S3- Sulfur trimer anion s3-  
255 TeO2 Tellurium Dioxide teo2  
256 CS2H+ Carbon disulfide, protonated cs2h+  
257 HNCO Isocyanic acid hnco  
258 HOCN cyanic acid hocn  
259 HNCS Isothiocyanic acid hncs  
260 HSCN thiocyanic acid hscn  
261 HCO2- formate anion hco2-  
262 HNNO nitrosoazane hnno  
263 HNNO+ Nitrous oxide, N-protonated hnno+  
264 NNOH+ Nitrous Oxide, O-protonated nnoh+  
265 HOCO+ Hydrocarboxyl cation hoco+  
266 HNO2 Nitrous acid hno2  
267 HNO2+ nitrous acid cation hno2+  
268 SO2H+ protonated sulfur dioxide so2h+  
269 CH2CO+ Ketene cation ch2co+  
270 HCCOH ethynol hccoh  
271 CH2O2 Dioxirane diox  
272 HSSSH trisulfane hsssh  
273 NaOCH3 Sodium methoxide naoch3  
274 CH2CHO Vinyloxy radical ch2cho  
275 CH3CO Acetyl radical ch3co  
276 CH3CO- Acetyl anion ch3co-  
277 CHSNH2 thioformamide chsnh2  
278 CH2OOH CH2OOH radical ch2ooh  
279 CH3OO methylperoxy radical ch3oo  
280 CH3OO+ methylperoxy cation ch3oo+  
281 CH2CHOH ethenol ch2choh  
282 CH3CHS Thioacetaldehyde ch3chs  
283 NH3CHO+ Formamide, N-Protonated nh3cho+  
284 CH2(OH)2 methanediol ch2o2h2  
285 CH3OOH Methyl peroxide ch3ooh  
286 H2OH2CO water formaldehyde dimer h2oh2co  
287 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
288 CH3CHOH+ acetaldehyde, protonated ch3choh+  
289 CH3OCH2 methoxymethyl radical ch3och2  
290 NH2CH2OH aminomethanol nh2ch2oh  
291 CH3SeCH3 dimethylselenide dmse  
292 CH3OHH2O methanol water dimer ch3ohh2o  
293 H2OCH3OH water methanol dimer h2och3oh  
294 CuF2 Copper difluoride cuf2  
295 ZnF2 Zinc difluoride znf2  
296 FCN Cyanogen fluoride fcn  
297 ClCN chlorocyanogen clcn  
298 ICN Cyanogen iodide icn  
299 MgCl2 Magnesium dichloride mgcl2  
300 CaCl2 Calcium Chloride cacl2  
301 ZnCl2 Zinc dichloride zncl2  
302 CaBr2 Calcium dibromide cabr2  
303 CaF2 Calcium difluoride caf2  
304 BrNO Nitrosyl bromide brno  
305 INO Nitrosyl iodide ino  
306 CF2- Difluoromethylene anion cf2-  
307 CF2+ Difluoromethylene cation cf2+  
308 SiF2+ Silicon difluoride cation sif2+  
309 CCl2 dichloromethylene ccl2  
310 CCl2+ dichloromethylene cation ccl2+  
311 SiCl2 Dichlorosilylene sicl2  
312 CBr2 dibromomethylene cbr2  
313 FOO Dioxygen monofluoride radical foo  
314 ClOO chloroperoxy radical cloo  
315 ClOO+ chloroperoxy cation cloo+  
316 OClO+ Chlorine dioxide cation oclo+  
317 ClS2 Sulfur chloride cls2  
318 OBrO Bromine dioxide radical obro  
319 NF2 Difluoroamino radical nf2  
320 NF2+ Difluoroamino cation nf2+  
321 F2O Difluorine monoxide f2o  
322 SF2+ sulfur difluoride cation sf2+  
323 Cl2O Dichlorine monoxide cl2o  
324 BrOCl Bromine hypochlorite brocl  
325 BrOBr Bromine oxide brobr  
326 F3- trifluoride anion f3-  
327 Cl3- trichloride anion cl3-  
328 I3- triiodide i3-  
329 HCCF+ fluoroacetylene cation hccf+  
330 HCCCl Chloroacetylene hcccl  
331 HCCBr bromoacetylene hccbr  
332 HFCO formyl fluoride hfco  
333 BHF2 Difluoroborane bhf2  
334 BHCl2 Borane, dichloro- bhcl2  
335 CHCl2 dichloromethyl radical chcl2  
336 CHBr2 dibromomethyl radical chbr2  
337 CH2FCl fluorochloromethane ch2fcl  
338 CH2BrF Methane, bromofluoro- ch2fbr  
339 CH2FI fluoroiodomethane ch2fi  
340 CH2ClI chloroiodomethane ch2cli  
341 CH2BrI bromoiodomethane ch2bri  
342 CH2I2 Diiodomethane ch2i2  
343 CH2CHF+ fluoroethene cation ch2chf+  
344 C2H3Cl Ethene, chloro- ch2chcl  
345 C2H3Br vinyl bromide c2h3br  
346 C2H3I Vinyl iodide c2h3i  
347 CH3OCl methyl hypochlorite ch3ocl  
348 CH2CH2Cl 2-chloroethyl radical ch2ch2cl  
349 CHClCH3 1-chloroethyl radical chclch3  
350 C2H5F fluoroethane c2h5f  
351 CH3CH2Cl Ethyl chloride c2h5cl  
352 CH3SiFH2 fluoromethylsilane ch3sifh2  
353 C2H5I Ethyl iodide c2h5i  
354 XeF2 Xenon difluoride xef2  
355 C4+ Carbon tetramer cation c4+  
356 C4H2 Diacetylene c4h2  
357 C2H3CCH 1-Buten-3-yne c2h3cch  
358 H2CCCCH2 Butatriene h2cccch2  
359 C4H6 Cyclobutene c822355  
360 C4H6 Methylenecyclopropane c6142730  
361 CH2CCHCH3 1,2-Butadiene butad12  
362 CH2CHCHCH2 1,3-Butadiene c106990  
363 CH3CCCH3 2-Butyne c503173  
364 CHCCH2CH3 1-Butyne c107006  
365 CH3CHCHCH2 methylallyl radical c4h7  
366 C4H8 methylcyclopropane mcp  
367 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
368 CH2CHCH2CH3 1-Butene bute1  
369 CH3CHCHCH3 2-Butene, (E)- bute2e  
370 CH3CHCHCH3 2-Butene, (Z)- bute2z  
371 B(CH3)3 trimethylborane bme3  
372 Al(CH3)3 trimethyl aluminum tma  
373 C(CH3)3 Tert-butyl radical tbutyl  
374 CH2CH(CH3)2 Isobutyl radical isobutyl  
375 CH3CHCH2CH3 2-Butyl radical butyl2  
376 CH3CH(CH3)CH3 Isobutane isobutane  
377 SiH(CH3)3 trimethylsilane trimsi  
378 C2N2+ Cyanogen cation c2n2+  
379 HCCCN Cyanoacetylene hcccn  
380 C3H3N acrylonitrile ch2chcn  
381 CH3N3 methyl azide ch3n3  
382 NH2CCNH2 Diaminoacetylene daa  
383 NH2CH2CN Aminoacetonitrile aan  
384 CH3NHN2+ methyl azide, protonated ch3nhn2+  
385 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
386 H2NCHCHNH2 diaminoethylene dae  
387 CH6N3+ guanidinium ch6n3+  
388 C3H7N Cyclopropylamine cpram  
389 C3H7N Azetidine azet  
390 C4H8 cyclobutane cbutane  
391 C2H8N2 Ethylenediamine ethdiam  
392 CH3NHNHCH3 dimethyl hydrazine dmh  
393 CH3CH(NH2)CH3 2-Propanamine pram2  
394 N(CH3)3 Trimethylamine trimeam  
395 NH2CH2CH2CH3 1-Propanamine pram1  
396 P(CH3)3 trimethylphosphine tmp  
397 As(CH3)3 trimethyl arsine tmas  
398 (CH3)3NH+ protonated trimethyl amine ptma  
399 C3H7NH3+ n-propylamine, protonated c3h7nh2  
400 Li2O2 dilithium dioxide li2o2  
401 K2O2 dipotassium dioxide k2o2  
402 B2O2 Diboron dioxide b2o2  
403 CO3 Carbon trioxide co3  
404 CO3-- carbonate co3--  
405 CS3-- Carbonotrithioate cs3--  
406 NO3 Nitrogen trioxide no3  
407 NO3+ nitrogen trioxide cation no3+  
408 SO3+ Sulfur trioxide cation so3+  
409 SeO3 selenium trioxide seo3  
410 TeO3 Tellurium trioxide teo3  
411 HCO3- bicarbonate anion hco3-  
412 HSO3 Hydroxysulfonyl radical hso3  
413 NH2NO2 nitramide nh2no2  
414 C2H2CO cyclopropenone c2h2co  
415 HCCCHO 2-propynal hcccho  
416 C2H2O2+ Ethanedial cation c2h2o2+  
417 H2CO3 Carbonic acid h2co3  
418 H2CS3 thiocarbonic acid h2cs3  
419 H2NO3+ Nitric Acid, Protonated h2no3+  
420 H2SO3 Sulfurous acid h2so3  
421 C2H3NO Nitrosoethylene c2h3no  
422 HOCH2CN cyanomethanol hoch2cn  
423 CH3COO- acetate anion ch3coo-  
424 CH3ONO Methyl nitrite ch3ono  
425 NH2COOH Carbamic acid nh2cooh  
426 H3BO3 Boric acid h3bo3  
427 H3CO3+ carbonic acid, protonated h3co3+  
428 C3H4O 2-Propyn-1-ol c107197  
429 C3H4O allenol c9000071  
430 C3H4O Cyclopropanone cpone  
431 C3H4O Methylketene c6004440  
432 NH2CONH2+ Urea cation urea+  
433 NH2CSNH2 Thiourea thiourea  
434 C2H4O2 1,3-dioxetane c2h4o2  
435 CH3COOH Acetic acid ch3cooh  
436 CH3OCHO methyl formate ch3ocho  
437 CHOCH2OH hydroxy acetaldehyde haa  
438 NH2COOH2+ Carbamic acid, O-protonated nh2cooh2+  
439 NH3COOH+ protonated Carbamic acid nh3cooh+  
440 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
441 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
442 HCOOHH2O Formic acid water dimer hcoohh2o  
443 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
444 CH2C(OH)NH2 1-amino vinyl alchohol ava  
445 CH3C(OH)=NH Ethaninidic acid eia  
446 CH3CHNOH Acetaldoxime acetaldoxime  
447 CH3CONH2 Acetamide acetamide  
448 HCONHCH3 N-methylformamide nmfa  
449 CH3CSNH2 Ethanethioamide ch3csnh2  
450 CH5N2O+ urea, N-protonated ch4n2o+  
451 H2NCOHNH2+ urea, protonated ureah+  
452 C2H5OO ethylperoxy radical c2h5oo  
453 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
454 C3H5OH Cyclopropanol cproh  
455 C3H6O 2-Propen-1-ol c107186  
456 C3H6O Acetone enol enol  
457 C3H6O Oxetane oxetane  
458 C3H6O Propylene oxide prox  
459 CH3COCH3- acetone anion ch3coch3-  
460 C3H6S Thietane thietane  
461 C3H6S Thiirane, methyl- methiirane  
462 CH3CSCH3 Thioacetone ch3csch3  
463 C2H6O2 1,2-Ethanediol ethdiol  
464 CH3OOCH3 dimethylperoxide dmp  
465 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
466 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
467 CH3COHCH3+ acetone, protonated acetoneh+  
468 HOCH2CH2NH2 monoethanolamine mea  
469 CH3CHOHCH3 Isopropyl alcohol isoproh  
470 CH3OC2H5 Ethane, methoxy- etome  
471 C3H7SH 1-Propanethiol prsh  
472 CH3CHSHCH3 2-Propanethiol isoprsh  
473 CH3SCH2CH3 Ethane, (methylthio)- etsme  
474 H2OCH3OCH3 water dimethylether dimer h2och3och3  
475 Na2F2 Sodium Fluoride Dimer na2f2  
476 Na2Cl2 Disodium dichloride na2cl2  
477 C2F2 difluoroacetylene c2f2  
478 C2Cl2 dichloroacetylene c2cl2  
479 C2Cl2+ dichloroacetylene cation c2cl2+  
480 FNO2 Nitryl fluoride fno2  
481 FONO Nitrosyl hypofluorite fono  
482 ClNO2 Nitryl chloride clno2  
483 ClONO chlorine nitrite clono  
484 BrONO Bromine nitrite brono  
485 N2F2 (Z)-Difluorodiazene n2f2_z  
486 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
487 CCl2O Phosgene cl2co  
488 COBr2 Carbonic dibromide cobr2  
489 BClF2 Chlorodifluoroborane bclf2  
490 AlF2Cl Aluminum chloride difluoride alclf2  
491 ScF3 Scandium trifluoride ScF3  
492 AlFCl2 Aluminum dichloride fluoride alcl2f  
493 AlCl3 Aluminum trichloride alcl3  
494 BBr3 Boron tribromide bbr3  
495 AlBr3 Aluminum Bromide albr3  
496 ClO3 Chlorine trioxide clo3  
497 ClO3- chlorate anion clo3-  
498 BrO3- Bromate anion bro3-  
499 CF3 Trifluoromethyl radical cf3  
500 CF3- Trifluoromethyl anion cf3-  
501 CF3+ Trifluoromethyl cation cf3+  
502 SiF3 Silicon trifluoride radical sif3  
503 CCl3 Trichloromethyl radical ccl3  
504 CCl3- Trichloromethyl anion ccl3-  
505 CCl3+ Trichloromethyl cation ccl3+  
506 SiCl3 trichlorosilyl radical sicl3  
507 CBr3 tribromomethyl radical cbr3  
508 F2SO Thionyl Fluoride f2so  
509 ClOOCl Dichlorine dioxide cloocl  
510 FSSF Difluorodisulfane fssf  
511 S2F2 Thio-thionyl fluoride s2f2  
512 SOCl2 thionyl chloride socl2  
513 SeOCl2 selenium oxychloride seocl2  
514 PF3 Phosphorus trifluoride pf3  
515 AsF3 Arsenic trifluoride asf3  
516 PCl3 Phosphorus trichloride pcl3  
517 SbF3 Antimony Trifluoride sbf3  
518 AsCl3 Arsenous trichloride ascl3  
519 SbCl3 Antimony Trichloride sbcl3  
520 AsBr3 Arsenic tribromide asbr3  
521 NI3 Nitrogen triiodide ni3  
522 PI3 Phosphorus triiodide pi3  
523 ClSSCl Disulfur dichloride s2cl2  
524 ClF3 Chlorine trifluoride clf3  
525 BrF3 Bromine trifluoride brf3  
526 IF3 iodone trifluoride if3  
527 CHF2Cl difluorochloromethane chf2cl  
528 CHFCl2 fluorodichloromethane chfcl2  
529 CDCl3 trichloromethane-d cdcl3  
530 SiHCl3 Trichlorosilane sihcl3  
531 CHF2I difluoroiodomethane chf2i  
532 CHBr2F dibromofluoromethane chbr2f  
533 CHFClI fluorochloroiodomethane chfcli  
534 CHCl2I dichloroiodomethane chcl2i  
535 CHClBr2 Methane, dibromochloro- chclbr2  
536 CHBr3 bromoform chbr3  
537 CHI3 Iodoform chi3  
538 NF3H+ protonated nitrogen trifluoride nf3h+  
539 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
540 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
541 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
542 C2H2ClF 1-chloro-1-fluoroethylene c2h2clf  
543 CHFCHCl (E)-1-chloro-2-fluoroethene chfchcle  
544 CHFCHClz (Z)-1-Chloro-2-fluoroethene chfchclz  
545 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
546 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
547 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
548 C2H2Br2 1,1-dibromoethene c2h2br2  
549 CH2FCHO Fluoroacetaldehyde ch2fcho  
550 CH3COF Acetyl fluoride ch3cof  
551 CH2ClCHO chloroacetaldehyde ch2clcho  
552 CH3COCl Acetyl Chloride ch3cocl  
553 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- ch2fch2cl  
554 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
555 CH2ClCH2Cl Ethane, 1,2-dichloro- ch2clch2cl  
556 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
557 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
558 CH2BrCH2Br Ethane, 1,2-dibromo- ch2brch2br  
559 CH2CFCH3 2-fluoropropene 2fpro  
560 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
561 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
562 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
563 CH2FCH2OH 2-fluoroethanol ch2fch2oh  
564 CH2ClCH2OH 2-Chloroethanol ch2clch2oh  
565 CH2ClCH2OH2+ 2-chloroethanol, protonated ch2clch2oh2+  
566 CH2FCH2CH3 1-Fluoropropane prf1  
567 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
568 CH3CH2CH2Br n-propyl bromide prbr  
569 CH3CHBrCH3 i-propyl bromide iprbr  
570 C3H9O+ trimethyl oxonium cation c3h9o+  
571 C5H5 cyclopentadienyl radical c5h5  
572 C5H5- cylopentadienyl anion c5h5-  
573 C5H6 1,3-Cyclopentadiene c542927  
574 C5H6 1-Buten-3-yne, 2-methyl- c78808  
575 C5H6 3-Penten-1-yne, (E)- c2004695  
576 C5H6 3-Penten-1-yne, (Z)- c1574409  
577 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
578 C5H6 Cyclopropylacetylene c6746947  
579 C5H6 Propellane propellane  
580 C5H7 1,3-pentadienyl radical pdyl  
581 C5H7 cyclopentenyl radical cpyl  
582 C5H8 1,2-Butadiene, 3-methyl- c598254  
583 C5H8 1,2-Pentadiene c591957  
584 C5H8 1,3-Butadiene, 2-methyl- c78795  
585 C5H8 1,3-Pentadiene, (E)- c2004708  
586 C5H8 1,3-Pentadiene, (Z)- c1574410  
587 C5H8 1,4-Pentadiene c591935  
588 C5H8 1-pentyne a1pentyne  
589 C5H8 2,3-Pentadiene c591968  
590 C5H8 Cyclobutane, methylene- c1120565  
591 C5H8 Cyclopentene c142290  
592 C5H8 Ethenylcyclopropane c693867  
593 CH3CCCH2CH3 2-Pentyne 2pentyne  
594 C5H10 1-Butene, 2-methyl- c563462  
595 C5H10 2-Butene, 2-methyl- c513359  
596 C5H10 2-Pentene, (E)- c646048  
597 C5H10 2-Pentene, (Z)- c627203  
598 C5H10 Cyclopentane c287923  
599 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
600 CH2CHCH2CH2CH3 1-pentene pentene  
601 C5H11 2-Methylbut-2-yl radical c4348350  
602 C5H12 Butane, 2-methyl- buta2  
603 C5H12 Pentane pentane  
604 C5H12 Propane, 2,2-dimethyl- neopentane  
605 Si(CH3)4 tetramethylsilane tms  
606 N2O3 Dinitrogen trioxide n2o3  
607 C3H2N2 Malononitrile c3h2n2  
608 CH2N4 1H-Tetrazole 1htz  
609 C3H3N2 imidazolyl radical im  
610 C3H3N2- imidizolyl anion im-  
611 C2H3N3 1H-1,2,4-Triazole c288880  
612 C4H4N pyrrolide radical c4h4n  
613 C4H4N- pyrrolide anion c4h4n-  
614 C3H4N2 1H-Imidazole 1himidaz  
615 C3H4N2 1H-Pyrazole 1hpyraz  
616 C3H4N2 2H-Imidazole imid2h  
617 C4H5N (E)-2-Butenenitrile c627269  
618 C4H5N (Z)-2-Butenenitrile c1190767  
619 C4H5N 2H-pyrrole pyrrole2  
620 C4H5N 3H-pyrrole pyrrole3  
621 C4H5N Cyclopropanecarbonitrile c5500210  
622 C4H5N Pyrrole pyrrole  
623 CH2CHCH2CN Allylcyanide ch2chch2cn  
624 C4H6N+ pyrrole, alpha-protonated appyr  
625 C4H6N+ pyrrole, beta-protonated bppyr  
626 C4H6N+ pyrrole, protonated ppyr  
627 C3H6N2 3-Aminopropionitrile c151188  
628 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
629 CH3CH2CH2CN Butanenitrile c109740  
630 C5H8 Bicyclo[2.1.0]pentane c185944  
631 C5H8 Spiropentane c157404  
632 C4H9N Cyclobutylamine cbam  
633 C4H9N Pyrrolidine pyrrolidine  
634 C3H10N2 1,2-Diaminopropane diampr12  
635 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
636 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
637 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
638 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
639 NH(C2H5)2 diethylamine dea  
640 NC4H12+ tetramethyl ammonium cation nc4h12+  
641 C3O2+ Carbon suboxide cation c3o2+  
642 MgCO3 Magnesium Carbonate mgco3  
643 BeCO3 Beryllium Carbonate beco3  
644 CaCO3 Calcium Carbonate caco3  
645 ONONO Nitrosyl nitrite onono  
646 PO4--- phosphate po4---  
647 SO4-- sulfate so4--  
648 HOONO2 peroxy nitric acid hoono2  
649 HSO4- bisulfate anion hso4-  
650 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
651 CHOCOOH oxo acetic acid oaa  
652 CHOOCHO diformyl ether choocho  
653 H2SO4 Sulfuric acid h2so4  
654 H2SeO4 Selenic acid h2seo4  
655 C3H3NO Oxazole oxazole  
656 C3H3NS Thiazole thiazole  
657 CH3C(O)OO acetyl peroxy radical ch3coo2  
658 CH3NO3 Methyl nitrate ch3no3  
659 H3PO4 Phosphoric Acid h3po4  
660 C4H4O+ Furan cation furan+  
661 CH3COCCH 3-butyn-2-one c1423605  
662 C4H4S Thiophene furans  
663 C4H4Se selenophene c4h4se  
664 C3H4O2 β–Propiolactone beta  
665 C3H4O2 2-Propenoic acid propenoic2  
666 C3H4O2 Methyl glyoxal megly  
667 C3H4O2 propanedial propanedial  
668 C3H4O2 propenalol propenalol  
669 HOCHCCHOH allenediol aldiol  
670 C2H4O3 trioxolane124 triox  
671 HOCH2COOH Hydroxyacetic acid hac  
672 CH2CHCONH2 Acrylamide c79061  
673 CH3OCH2CN Methoxyacetonitrile c1738369  
674 CH5N3S Hydrazinecarbothioamide c79196  
675 H2NCH2COOH Glycine glycine  
676 CH3SO2NH2 methanesulfonamide ch3so2nh2  
677 C4H6O cis-2-butenal butenal2c  
678 C4H6O Cyclobutanone cbutone  
679 C4H6O Furan, 2,3-dihydro- furan23h  
680 C4H6O Furan, 2,5-dihydro- furan25h  
681 CH2CHOCHCH2 Vinyl ether vinylether  
682 CHOCHCHCH3 2-Butenal butenal2  
683 C4H6S Thiophene, 2,3-dihydro- thiop23h  
684 C4H6S Thiophene, 2,5-dihydro- thiop25h  
685 C2H6N2O Urea, methyl- c598505  
686 C3H6O2 1,3-Dioxolane dioxolane  
687 CH3CH2COOH Propanoic Acid propanoic  
688 CH3COOCH3 methyl acetate aame  
689 HCOOC2H5 Ethyl formate faee  
690 C2H6O2S Dimethyl sulfone c67710  
691 CH3SSSCH3 dimethyl trisulfide c2h6s3  
692 C3H7NO dimethylformamide dmf  
693 C3H7NO Propanamide propanam  
694 C2H3OC2H5 Ethene, ethoxy- c109922  
695 C4H8O Cyclobutanol c2919235  
696 C4H8O Furan, tetrahydro- thf  
697 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
698 CH3COCH2CH3 2-Butanone buta2one  
699 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
700 CHOCH2CH2CH3 Butanal butanal  
701 C4H8S Thiophene, tetrahydro- tht  
702 C3H8O2 1,3-Propanediol c504632  
703 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
704 C3H8O2 Methane, dimethoxy- c109875  
705 C3H8O2 Propylene glycol c57556  
706 C3H8S2 1,3-Propanedithiol c109808  
707 C4H10O 1-Butanol butanol1  
708 C4H10O 1-Propanol, 2-methyl- c78831  
709 C4H10O 2-Butanol, (.+/-.)- butanol2  
710 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
711 C4H10O Methyl propyl ether meopr  
712 C4H10O Propane, 2-methoxy- c598538  
713 C4H10O+ 1-Butanol cation butanol1+  
714 C(CH3)3SH 2-Propanethiol, 2-methyl- tbush  
715 C2H5SC2H5 Diethyl sulfide etset  
716 C4H9SH 1-Butanethiol bush  
717 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
718 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
719 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
720 FNO3 Fluorine nitrate fno3  
721 ClONO2 Chlorine nitrate clono2  
722 BrONO2 Bromine nitrate brono2  
723 TiCl4 Titanium tetrachloride ticl4  
724 ClO4- perchlorate anion clo4-  
725 BF4- tetrafluoroboron anion bf4-  
726 ClFO3 Perchloryl fluoride clfo3  
727 SO2F2 Sulfuryl fluoride so2f2  
728 SO2Cl2 Sulfuryl chloride so2cl2  
729 F3NO Nitrogen trifluoride oxide f3no  
730 F3PO Phosphoryl fluoride pf3o  
731 Cl3PO Phosphoryl chloride pcl3o  
732 CF4 Carbon tetrafluoride cf4  
733 SiF4 Silicon tetrafluoride sif4  
734 TiF4 Titanium tetrafluoride tif4  
735 CFCl3 Trichloromonofluoromethane cfcl3  
736 CCl4+ Carbon tetrachloride cation ccl4+  
737 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
738 SiCl4 Silane, tetrachloro- sicl4  
739 CBrCl2F bromodichlorofluoromethane cbrcl2f  
740 CF3I trifluoroiodomethane cf3i  
741 CBrCl3 Methane, bromotrichloro- cbrcl3  
742 CBr2F2 Methane, dibromodifluoro- cbr2f2  
743 GeCl4 Germanium Tetrachloride gecl4  
744 CBr2ClF dibromochlorofluoromethane cbr2clf  
745 CBr2Cl2 dibromodichloromethane cbr2cl2  
746 CCl3I trichloroiodomethane ccl3i  
747 CFBr3 fluorotribromomethane cfbr3  
748 CFClBrI fluorochlorobromoiodomethane cfclbri  
749 CBr3Cl tribromochloromethane cbr3cl  
750 CF2I2 difluorodiiodomethane cf2i2  
751 CBr4 Carbon tetrabromide cbr4  
752 CCl2I2 dichlorodiiodomethane ccl2i2  
753 SiBr4 Silicon tetrabromide sibr4  
754 CBr3I tribromoiododmethane cbr3i  
755 GeBr4 Germanium tetrabromide gebr4  
756 CI4 tetraiodomethane ci4  
757 SiI4 silicon tetraiodide sii4  
758 ClOF3 Chlorine trifluoride oxide clof3  
759 SeF4 Selenium tetrafluoride sef4  
760 SCl4 Sulfur tetrachloride scl4  
761 C2HF3 Trifluoroethylene c2hf3  
762 C2HF3+ Trifluoroethylene cation c2hf3+  
763 CHClCCl2 Trichloroethylene chclccl2  
764 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
765 HClO4 perchloric acid hclo4  
766 HSO3F Fluorosulfonic acid hso3f  
767 CF3OH trifluoromethanol cf3oh  
768 CHClCCHCl 1,3-dichloroallene chclcchcl  
769 CHCl2CHO dichloroacetaldehyde chcl2cho  
770 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
771 CHF2CH2F Ethane, 1,1,2-trifluoro ch2fchf2  
772 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
773 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
774 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
775 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
776 SiCl3CH3 methyltrichlorosilane sicl3ch3  
777 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
778 NH3BCl3 Amminetrichloroboron nh3bcl3  
779 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
780 CH2CClCHCH2 1,3-Butadiene, 2-chloro- c4h5cl  
781 C3H5ClO Oxirane, (chloromethyl)- c106898  
782 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
783 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
784 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
785 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
786 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
787 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
788 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
789 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
790 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
791 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
792 CH2ClCHCHCH3 2-Butene, 1-chloro- bute2cl1  
793 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
794 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
795 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
796 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
797 C4H9F 1-fluorobutane butaf1  
798 CH3CHFCH2CH3 2-fluorobutane butaf2  
799 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
800 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
801 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
802 XeF4 Xenon tetrafluoride xef4  
803 CF3PH2 phosphine, (trifluoromethyl)- cf3ph2  
804 NH3BF3 Amminetrifluoroboron nh3bf3  
805 C6H2 hexatriyne c6h2  
806 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
807 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
808 C6H4 Benzyne benzyne  
809 C6H5 phenyl phenyl  
810 C6H5- phenyl anion phenyl-  
811 C6H6 Prismane prismane  
812 C6H6 1,2,4,5-Hexatetraene ht1245  
813 C6H6 2,4-Hexadiyne hexadiyne  
814 C6H6 3,4-Dimethylenecyclobutene cb34m  
815 C6H6 Benzvalene bv  
816 C6H6 Dewar Benzene dewar  
817 C6H6 Hexa-1,5-diene-3-yne hdy153  
818 C6H6 Trimethylenecycopropane tmcp  
819 C6H6+ Benzene cation c6h6+  
820 C6H7+ benzene, protonated c6h7+  
821 C6H8 (E)-hexa-1,3,5-triene c821078  
822 C6H8 (E)-hexa-2,3,4-triene c59660650  
823 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
824 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
825 C6H8 1,3-Cyclohexadiene cyhexadiene13  
826 C6H8 1,4-Cyclohexadiene cyhexadiene14  
827 C6H8 3-Methylenecyclopentene c930267  
828 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
829 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
830 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
831 C6H10 1,3-Hexadiene, (E)- hexdi13e  
832 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
833 C6H10 1,4-Hexadiene, (E)- hexdi14t  
834 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
835 C6H10 1,5-Hexadiene c592427  
836 C6H10 1-Butyne, 3,3-dimethyl- c917920  
837 C6H10 1-Hexyne hexyne1  
838 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
839 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
840 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
841 C6H10 2-Hexyne c764352  
842 C6H10 3-Hexyne hexyne3  
843 C6H10 cyclohexene cyclohexene  
844 C6H10 Cyclopentene, 1-methyl- c693890  
845 C6H10 Cyclopentene, 3-methyl- c1120623  
846 C6H10 Cyclopentene, 4-methyl- c1759815  
847 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
848 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
849 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
850 C6H12 (E)-2-Hexene e2hexene  
851 C6H12 (E)-3-methylpent-2-ene c616126  
852 C6H12 (E)-hex-3-ene e3hexene  
853 C6H12 (Z)-3-methylpent-2-ene c922623  
854 C6H12 (Z)-hex-2-ene z2hexene  
855 C6H12 (Z)-hex-3-ene z3hexene  
856 C6H12 2,3-dimethylbut-1-ene c563780  
857 C6H12 2,3-dimethyl-but-2-ene tmeet  
858 C6H12 3-methylenepentane c760214  
859 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
860 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
861 C6H12 Cyclohexane cyclohexane  
862 C6H12 Cyclopentane, methyl- c96377  
863 C6H12 Ethylcyclobutane c4806615  
864 C6H12 hex-1-ene hexene1  
865 C6H14 Butane, 2,2-dimethyl- buta22  
866 C6H14 Butane, 2,3-dimethyl- buta23  
867 C6H14 Hexane hexane  
868 C6H14 Pentane, 2-methyl- penta2  
869 C6H14 Pentane, 3-methyl- penta3  
870 C4N2 2-Butynedinitrile c4n2  
871 N3P3 1,3,5,2,4,6-Triazatriphosphorine n3p3  
872 C4H2N2 Fumaronitrile c4h2n2  
873 C2H2N4 sym-tetrazine ttz  
874 C3H3N3 1,3,5-Triazine triazine135  
875 CH3N5 5-Aminotetrazole c4418615  
876 C4H4N2 1,3-Diazine diazine13  
877 C4H4N2 Pyrazine pyrazine  
878 C4H4N2 Pyridazine pyridazine  
879 C4H4N2 Succinonitrile c110612  
880 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
881 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
882 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
883 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
884 C5H5N E-2,4-pentadienenitrile bdcn  
885 C5H5N Pyridine pyridine  
886 B3N3H6 borazine borazine  
887 C6H6 Fulvene fulvene  
888 C5H6N+ Pyridinium c5h6n  
889 C4H6N2 1H-Imidazole, 2-methyl- c693981  
890 C5H7N (E)-2-Pentenenitrile c26294984  
891 C5H7N (E)-3-Pentenenitrile c16529661  
892 C5H7N (Z)-2-Pentenenitrile c25899507  
893 C5H7N 1H-Pyrrole, 1-methyl- c96548  
894 C5H7N Cyclobutanecarbonitrile c4426113  
895 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
896 C5H9N Butanenitrile, 2-methyl- c18936179  
897 C5H9N Pentanenitrile c110598  
898 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
899 C6H10 Bicyclo[3.1.0]hexane c285585  
900 C5H11N Cyclopentanamine cypentam  
901 C5H11N Piperidine piper  
902 C4H12N2 1,2-Butanediamine c4426486  
903 C4H12N2 2-Methyl-1,2-propanediamine c811938  
904 Li2CO3 Lithium Carbonate li2co3  
905 Na2CO3 Sodium Carbonate na2co3  
906 C2O4-- oxalate anion c2o4  
907 MgSO4 Magnesium Sulfate mgso4  
908 N2O4 Dinitrogen tetroxide n2o4  
909 C2H2O4 Oxalic Acid oxalic  
910 C2H3NO3 Oxamic acid oxamic  
911 C4H4O2 2(5H)-Furanone furanone  
912 C4H4O2 2-Oxetanone, 4-methylene- c674828  
913 C2H4N2O2 Oxalamide oxalamide  
914 C2H4N2S2 Ethanedithioamide c79403  
915 C2H4CO3 Ethylene carbonate etco3  
916 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
917 C3H4S3 1,3-Dithiolane-2-thione c822388  
918 C4H5NO 3-Methylisoxazole isox3m  
919 C4H5NO Isoxazole, 5-methyl- c5765446  
920 C4H5NS 4-Methylthiazole c693958  
921 C2H5NO3 Nitric acid, ethyl ester c625581  
922 C5H6O 2-methylfuran furan2m  
923 C5H6O 3-Methylfuran furan3m  
924 C5H6O Pentadienal pdal  
925 C5H6S Thiophene, 2-methyl- c554143  
926 C5H6S Thiophene, 3-methyl- c616444  
927 C4H6O2 2,3-Butanedione c431038  
928 C4H6O2 2-Propenoic acid, methyl ester c96333  
929 C4H6O2 Crotonic Acid crot  
930 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
931 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
932 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
933 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
934 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
935 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
936 C4H6OS Vinyl sulfoxide c1115157  
937 CH6N4S Carbonothioic dihydrazide thiacarb  
938 C2H6N2O2 (E)-Azodioxymethane c37765154  
939 C2H6N2O2 Dimethylnitroamine c4164287  
940 C3H6S3 1,3,5-Trithiane c3h6s3  
941 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
942 C2H6O3S Sulfurous acid, dimethyl ester c616422  
943 C4H7NO 2-Pyrrolidinone c616455  
944 C4H7NO Ethoxyacetonitrile etoaccn  
945 C4H7NO Methacrylamide c79390  
946 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
947 HCONH2CN2H4 formamide aminomethanimine dimer d13  
948 C3H7ONO Propyl nitrite prono  
949 CH3CH(CH3)ONO Isopropyl nitrite c541424  
950 CH3CH(NH2)COOH Alanine alanine  
951 CH3NHCH2COOH Sarcosine sarcosine  
952 NH2CH2CH2COOH β–alanine betaalanine  
953 NH2COOC2H5 Urethane urethane  
954 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
955 C5H8O Cyclopentanone c120923  
956 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
957 C5H8O Methyl cyclopropyl ketone c765435  
958 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
959 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- c96311  
960 NH2CONHC2H5 Urea, ethyl- c625525  
961 C4H8O2 1,3-Dioxane dioxan13  
962 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
963 C4H8O2 1,4-Dioxane dioxan14  
964 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
965 C4H8OS s-Ethyl thioacetate c625605  
966 C3H8O3 1,2,3-Propanetriol glycerin  
967 C3H8O2S (Methylsulfonyl)ethane c594434  
968 C4H9NO Butanamide c541355  
969 C4H9NO Propanamide, 2-methyl- c563837  
970 C5H10O 2-Butanone, 3-methyl- c563804  
971 C5H10O 2H-Pyran, tetrahydro- c142687  
972 C5H10O 2-methylbutyraldehyde 2meba  
973 C5H10O 2-Pentanone mpk  
974 C5H10O 3-Pentanone dek  
975 C5H10O Cyclopentanol c96413  
976 C5H10O Oxetane, 3,3-dimethyl- c6921353  
977 C5H10O Pentanal pal  
978 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
979 C5H10S 3-Ethylthio-1-propene c5296628  
980 C5H10S Cyclopentanethiol c1679078  
981 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
982 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
983 C4H10O2 1,1-Dimethoxyethane c534156  
984 C4H10O2 1,3-Butanediol budiol13  
985 C4H10O2 1,4-Butanediol budiol14  
986 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
987 C4H10OS Diethyl sulfoxide c70291  
988 C4H10S2 1,4-Butanedithiol budisl14  
989 C4H11NO Diethylhydroxylamine c3710847  
990 C5H12O 1-Butanol, 2-methyl- c137326  
991 C5H12O 1-Butanol, 3-methyl- c123513  
992 C5H12O 1-Pentanol pentanol1  
993 C5H12O 2-Butanol, 3-methyl- c598754  
994 C5H12O 2-Pentanol peol2  
995 C5H12O 3-Pentanol pentan3ol  
996 C5H12O Butane, 1-methoxy- meobu  
997 C5H12O Propane, 1-ethoxy- proet  
998 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
999 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1000 C5H12S 1-Butanethiol, 3-methyl- c541311  
1001 C5H12S 1-Pentanethiol c110667  
1002 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1003 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1004 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1005 C5H12S Butane, 1-(methylthio)- c628295  
1006 C5H12S Ethyl propyl sulfide c4110503  
1007 C5H12S Propane, 2-(ethylthio)- c5145993  
1008 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1009 C4F2 difluorobutadiyne c4f2  
1010 ClCOClCO Oxalyl chloride oxcl  
1011 CF3CN Acetonitrile, trifluoro- cf3cn  
1012 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1013 B2F4 Diboron tetrafluoride b2f4  
1014 B2Cl4 Diboron tetrachloride b2cl4  
1015 C2F4 Tetrafluoroethylene c2f4  
1016 C2F4+ Tetrafluoroethylene cation c2f4+  
1017 C2ClF3 Ethene, chlorotrifluoro- c2f3cl  
1018 CF2CCl2 difluorodichloroethylene cf2ccl2  
1019 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene cfclcclf  
1020 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene cfclcfcl  
1021 C2FCl3 fluorotrichloroethene c2fcl3  
1022 C2Cl4 Tetrachloroethylene c2cl4  
1023 C2Br4 tetrabromoethene c2br4  
1024 CF3OF Trifluoromethylhypofluorite cf3of  
1025 SiF5- silicon pentafluoride anion sif5-  
1026 SOF4 Sulfur tetrafluoride oxide sof4  
1027 AsF5 Arsenic pentafluoride asf5  
1028 PCl5 Phosphorus pentachloride pcl5  
1029 SF5 Sulfur pentafluoride sf5  
1030 SF5+ pentafluoro sulfur cation sf5+  
1031 SbCl5 Antimony pentachloride sbcl5  
1032 BrF5 bromine pentafluoride brf5  
1033 ClF5 chlorinepentafluoride clf5  
1034 IF5 pentafluoroiodine if5  
1035 CF3CHO trifluoroacetaldehyde cf3cho  
1036 CCl3CHO trichloroacetaldehyde ccl3cho  
1037 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- chfclchclf  
1038 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1039 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1040 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1041 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR chfclchfcl  
1042 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
1043 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- chcl2chcl2  
1044 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane c2h2cl2f2  
1045 CF3COOH trifluoroacetic acid cf3cooh  
1046 C4H3ClO Furan, 2-chloro fur2cl  
1047 C4H3ClO Furan,3-chloro fur3cl  
1048 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1049 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1050 C4H8Cl2 1,4-Dichlorobutane c110565  
1051 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1052 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1053 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1054 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1055 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1056 C5H11Cl Pentane, 1-chloro- pencl1  
1057 C4H8O2 Butanoic acid bua  
1058 C6H5CH2 benzyl radical benzyl  
1059 C7H7 cycloheptatrienyl radical c7h7  
1060 C7H7+ cycloheptatrienyl cation c7h7+  
1061 C6H5CH3 toluene toluene  
1062 C7H8 cycloheptatriene cht  
1063 C7H8 Norbornadiene norbor  
1064 C7H8 Quadricyclane qucy  
1065 C7H12 Norbornane nor  
1066 C7H14 cycloheptane c7h14  
1067 C7H16 2-methylhexane 2mhex  
1068 C7H16 3-methylhexane hex3m  
1069 C7H16 heptane heptane  
1070 CH(CN)3 tricyanomethane mecn3  
1071 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
1072 C6H7N 2-Methylpyridine mp  
1073 C6H5NH2 aniline aniline  
1074 C6H13N 2-Methylpiperidine pip2m  
1075 C6H13N cyclohexanamine cham  
1076 C6H15N triethylamine tea  
1077 N2O5 Dinitrogen pentoxide n2o5  
1078 C4H2O3 Maleic Anhydride malan  
1079 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1080 C6H5O phenoxy radical phenoxy  
1081 C5H5NO 2(1H)-Pyridinone c72762006  
1082 C5H5NO 2(3H)-Pyridinone c9000048  
1083 C5H5NO 2(5H)-Pyridinone c9000037  
1084 C5H5NO 2-Pyridinol c109104  
1085 C5H5NO 3(2H)-Pyridinone c9000004  
1086 C5H5NO 3(4H)-Pyridinone c9000026  
1087 C5H5NO 3(6H)-Pyridinone c9000015  
1088 C5H5NO 3-Pyridinol c109002  
1089 C5H5NO 4(1H)-Pryidinone c9000060  
1090 C5H5NO 4(3H)-Pryidinone c9000059  
1091 C5H5NO 4-Pyridinol c626642  
1092 C6H5OH phenol phenol  
1093 C6H6O 2,4-Cyclohexadienone c24599573  
1094 C6H6O 2,5-Cyclohexadienone c5664335  
1095 C6H5SH Benzenethiol phsh  
1096 HO2CCHNH2CH2OH Serine serine  
1097 C5H8O2 Acetylacetone acac  
1098 C4H8O2S Sulfolane sulfolane  
1099 C7H10 Norbornene norbornene  
1100 CH(C2H3)3 trivinyl methane tvm  
1101 C6H10O cyclohexanone chexo  
1102 C6H12O hexanal c6h12o  
1103 C3H7OC3H7 di-n-propyl ether propr  
1104 F2CCCF2 tetrafluoroallene pfa  
1105 CF3COO- trifluoro acetate anion cf3coo-  
1106 CF3COF trifluoroacetyl fluoride cf3cof  
1107 CF3COCl trifluoroacetyl chloride cf3cocl  
1108 PF6 Hexafluorophosphate neutral pf6  
1109 PF6- Hexafluorophosphate ion pf6-  
1110 SeF6 Selenium hexafluoride sef6  
1111 SF5Cl sulfur chloropentafluoride sf5cl  
1112 CF3CHF2 pentafluoroethane cf3chf2  
1113 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1114 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1115 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1116 CCl3CHCl2 pentachloroethane ccl3chcl2  
1117 C6H5F Fluorobenzene bzf  
1118 C6H5Cl chlorobenzene bzcl  
1119 C6H5Br bromobenzene bzbr  
1120 C8H6 Calicene calicene  
1121 C6H5CCH phenylacetylene phac  
1122 C8H6 benzocyclobutadiene bcbd  
1123 C8H6 Pentalene pentalene  
1124 C6H5CHCH2 Styrene styrene  
1125 C8H8 cyclooctatetraene cot  
1126 C6H5CH2CH3 Ethylbenzene etbz  
1127 CH3C6H4CH3 meta-xylene mxylene  
1128 CH3C6H4CH3 paraxylene pxylene  
1129 C8H14 Bicyclo[2.2.2]octane bico222  
1130 C8H16 cyclooctane cyclooct  
1131 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1132 C8H18 Octane c8h18  
1133 C6H5CN phenyl cyanide phcn  
1134 C4O4-- squarate dianion c4o4--  
1135 S4N4 Tetrasulfur tetranitride s4n4  
1136 S8 Octasulfur s8  
1137 C6H4O2 parabenzoquinone pbq  
1138 C4H4N2O2 Uracil uracil  
1139 C6H5OCH3 Anisole anisole  
1140 C5H9NO2 Proline proline  
1141 C6H12O2 Methyl pivalate c598981  
1142 C6H12O2 Hexanoic acid hexa  
1143 C4F4 tetrafluorcyclobutadiene c4f4  
1144 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
1145 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1146 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1147 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1148 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1149 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1150 C2F6 hexafluoroethane c2f6  
1151 C2Cl6 hexachloroethane c2cl6  
1152 IF7 Iodine heptafluoride if7  
1153 C6H4F2 metadifluorobenzene mdfb  
1154 C6H4F2 orthodifluorobenzene odfb  
1155 C6H4F2 1,4-difluorobenzene pdfb  
1156 C6H4Cl2 1,2-dichlorobenzene dcb12  
1157 C6H4Cl2 1,3-dichlorobenzene dcb13  
1158 C6H4Cl2 1,4-dichlorobenzene dcb14  
1159 C6H5NO nitrosobenzene bzno  
1160 C9H8 Indene indene  
1161 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1162 C9H12 n-propyl benzene prbz  
1163 C9H20 Nonane nonane  
1164 C(CN)4 tetracyanomethane c5n4  
1165 C5H4N4 purine purine  
1166 C8H7N Indole indole  
1167 C3H3N3O3 cyanuric acid cyanuric  
1168 C6H5NO2 Nitrobenzene c6h5no2  
1169 C6H5COOH benzoic acid benzo  
1170 CH3COC6H5 acetophenone acph  
1171 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1172 C3F6 hexafluoropropene c3f6  
1173 C6H3F3 Benzene trifluoride 123 bzf3a  
1174 C8H18O 1-Octanol octanol  
1175 C10H8 Azulene azu  
1176 C10H8 naphthalene naph  
1177 C10H10 bullvalene bullv  
1178 C10H16 adamantane adamantane  
1179 C6N4 Tetracyanoethylene tcne  
1180 C6N4- tetracyanoethylene anion tcne-  
1181 C10H22 Decane decane  
1182 C4F6 perfluorobutadiene c4f6  
1183 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1184 C3F8 perfluoropropane c3f8  
1185 Fe(CO)5 Iron pentacarbonyl ipc  
1186 Fe(C5H5)2 ferrocene fecp2  
1187 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1188 C12H8 Acenaphthylene acenaph  
1189 C12H8 biphenylene biph  
1190 C12H10 biphenyl biphenyl  
1191 C12H10 Heptalene heptalene  
1192 C6H12O6 Inositol inositol  
1193 C6F6 hexafluorobenzene c6f6  
1194 S2F10 disulphur decafluoride s2f10  
1195 C14H10 Anthracene anth  
1196 C14H10 Phenanthrene phenanthrene  
1197 C14H14 Bibenzyl bibenzyl  
1198 C12H10N2 azobenzene azobenzene  
1199 C6H5COC6H5 benzophenone benzophenone  
1200 C16H10 Pyrene pyrene  
1201 C18H12 Tetracene tetracene  
1202 C19H16 Triphenylmethane tpm  
1203 C24H12 Coronene coronene  
1204 C60 Buckminsterfullerene c60