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List of which calculations are completed at MP2 /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 cation 1A1C2v
166 NH3 Ammonia 1A1C3v
167 NH3- Ammonia anion 2A1C3v
168 NH3+ ammonia cation 2A2"D3h
169 PH3 Phosphine 1A1C3v
170 PH3+ Phosphine cation 2A1C3v
171 AsH3 Arsine 1A1C3v
172 AsH3+ Arsine cation 2A1C3v
173 AsH4+ Arsonium   
174 NH4 Ammonium radical   
175 NH4+ ammonium cation 1A1Td
176 PH4 Phosphoranyl radical   
177 PH4+ phosphonium cation   
178 O Oxygen atom 3SKh
179 O- Oxygen atom anion 2PKh
180 O+ Oxygen atom cation 4SKh
181 S Sulfur atom 3PKh
182 S Sulfur atom   
183 S- Sulfur atom anion 2PKh
184 S+ Sulfur atom cation 4SKh
185 Se Selenium atom 3PKh
186 Se- Selenium atom anion 2PKh
187 Se+ Selenium atom cation 4SKh
188 DO Hydroxyl-d 2ΠC∞v
189 OH Hydroxyl radical 2ΠC∞v
190 OH- hydroxide anion 1ΣC∞v
191 OH+ hydoxyl cation 3ΣC∞v
192 OH+ hydoxyl cation 1ΣC∞v
193 DS Mercapto-d 2ΠC∞v
194 HS Mercapto radical 2ΠC∞v
195 HS- mercapto anion 1ΣC∞v
196 HS+ sulfur monohydride cation 3ΣC∞v
197 CrH+ Chromium hydride cation 5ΣC∞v
198 HSe Selenium monohydride 2ΠC∞v
199 HSe- selenium monohydride anion 1ΣC∞v
200 HSe+ selenium monohydride cation 3ΣC∞v
201 H2O Water 1A1C2v
202 H2O- water anion 2A1C2v
203 H2O- water anion 2A'Cs
204 H2O+ water cation 2B1C2v
205 HDO Water-d1 1A1C2v
206 H2S Hydrogen sulfide 1A1C2v
207 H2S- Hydrogen sulfide anion 2A'Cs
208 H2S+ Hydrogen sulfide cation 2B1C2v
209 H2Se Hydrogen selenide 1A1C2v
210 H2Se+ Hydrogen selenide cation 2B1C2v
211 H3O+ hydronium cation 1A1C3v
212 H3S+ Sulfonium cation 1A1C3v
213 H3Se+ Hydrogen Selenide, protonated 1A1C3v
214 F Fluorine atom 2PKh
215 F- Fluorine atom anion 1SKh
216 F+ Fluorine atom cation 3SKh
217 F+ Fluorine atom cation 1DKh
218 Cl Chlorine atom 2PKh
219 Cl- Chlorine atom anion 1SKh
220 Cl+ Chlorine atom cation 3PKh
221 Cl+ Chlorine atom cation 1DKh
222 Br Bromine atom 2PKh
223 Br- Bromine atom anion 1SKh
224 Br+ Bromine atom cation 3PKh
225 DF Hydrofluoric acid-d 1ΣC∞v
226 HF Hydrogen fluoride 1ΣC∞v
227 HF- hydrogen fluoride anion 2ΣC∞v
228 HF+ hydrogen fluoride cation 2ΠC∞v
229 DCl Hydrochloric acid-d 1ΣC∞v
230 HCl Hydrogen chloride 1ΣC∞v
231 HCl- hydrogen chloride anion 2ΣC∞v
232 HCl+ hydrogen chloride cation 2ΠC∞v
233 HBr hydrogen bromide 1ΣC∞v
234 HBr- hydrogen bromide anion 2ΣC∞v
235 HBr+ hydrogen bromide cation 2ΠC∞v
236 H2Cl+ dihydrogen monochloride cation 1A1C2v
237 H2Br+ protonated hydrogen bromide 2A1C2v
238 Ne Neon atom 1SKh
239 Ne Neon atom   
240 Ne- Neon atom anion 2SKh
241 Ne+ Neon atom cation 2PKh
242 Ar Argon atom 1SKh
243 Ar- Argon atom anion 2SKh
244 Ar+ Argon atom cation 2PKh
245 Kr Krypton atom 1SKh
246 Kr+ Krypton cation 2PKh
247 HeLi+ Helium Lithium cation   
248 NeH neon hydrogen 2ΣC∞v
249 NeH+ neon hydrogen cation 1ΣC∞v
250 ArH+ Argon hydride cation 1ΣC∞v
251 KrH+ Protonated Krypton 1ΣC∞v
252 H2Ar H2 Ar dimer 1ΣC∞v
253 Li2 Lithium diatomic 1ΣgD∞v
254 Li2- lithium diatomic anion 2ΣuD∞h
255 Li2+ lithium diatomic cation 2ΣgD∞h
256 NaLi lithium sodium 1ΣC∞v
257 NaLi- lithium sodium anion 2ΣC∞v
258 NaLi+ lithium sodium cation 2ΣC∞v
259 Na2 Sodium diatomic 1ΣgD∞h
260 Na2- sodium diatomic anion 2ΣuD∞h
261 Na2+ sodium diatomic cation 2ΣgD∞h
262 LiBe Lithium Beryllium 2ΣC∞v
263 LiMg Lithium magnesium 2ΣC∞v
264 NaBe Sodium Beryllium 2ΣC∞v
265 NaMg Sodium Magnesium 2ΣC∞v
266 Be2 Beryllium diatomic 1ΣgD∞h
267 Be2 Beryllium diatomic 3ΠgD∞h
268 Be2- Beryllium diatomic anion 2ΠuD∞h
269 Be2+ Beryllium diatomic cation 2ΣuD∞h
270 BeMg Beryllium Magnesium 1ΣC∞v
271 Mg2 Magnesium diatomic 1ΣgD∞h
272 Mg2- magnesium diatomic anion 2ΠUD∞h
273 Mg2+ magnesium diatomic cation 2ΣuD∞h
274 Ca2 Calcium diatomic 1ΣGD∞h
275 LiB Lithium boride 3ΠC∞v
276 LiAl Lithium Aluminum   
277 NaAl Sodium aluminum 1ΣC∞v
278 BeB Beryllium monoboride 2ΠC∞v
279 B2 Boron diatomic 3ΣgD∞h
280 B2 Boron diatomic 1ΣgD∞h
281 B2 Boron diatomic 5ΣuD∞h
282 B2- Boron diatomic anion 4ΣgD∞h
283 B2+ Boron diatomic cation 2ΠD∞h
284 BAl Boron Aluminum 3ΣC∞v
285 Al2 Aluminum diatomic 3ΣgD∞h
286 BGa Boron Gallium 3ΣC∞v
287 AlGa Aluminum Gallium 3ΣC∞v
288 AlGa Aluminum Gallium 1ΣC∞v
289 Ga2 Gallium diatomic 3Piu 
290 HBBH Diborane(2) 3ΣGD∞h
291 LiBH4 Lithium borohydride 1A1C3v
292 B2H4 Diborane(4) D2d 1A1D2d
293 HBHHBH Diborane(4) C2V 1A1C2v
294 B2H6 Diborane 1AgD2h
295 B2H6+ Diborane cation   
296 Al2H6 dialane 1AGD2h
297 Ga2H6 digallane 1AGD2h
298 LiC Lithium Carbide 4ΣC∞v
299 BeC Beryllium Carbide 3Σ-C∞v
300 BeC Beryllium Carbide   
301 CaC Calcium monocarbide   
302 BC boron monocarbide 4Σ-C∞v
303 BC boron monocarbide 2ΠC∞v
304 BC- boron monocarbide anion 3ΠuC∞v
305 BC- boron monocarbide anion 1Σg+C∞v
306 BC+ boron monocarbide cation 3ΣC∞v
307 BC+ boron monocarbide cation 1ΣC∞v
308 AlC Aluminum carbide 4ΣC∞v
309 BSi Boron silicide 4ΣC∞v
310 BSi Boron silicide 2ΣC∞v
311 C2 Carbon diatomic 1Σg+D∞h
312 C2 Carbon diatomic 3ΠuD∞h
313 C2- carbon diatomic anion 2ΣgD∞h
314 C2+ carbon diatomic cation 4ΣgD∞h
315 C2+ carbon diatomic cation 2ΠD∞h
316 SiC silicon monocarbide 3ΣC∞v
317 SiC silicon monocarbide 1ΣC∞v
318 Si2 Silicon diatomic 3ΣgD∞h
319 Si2 Silicon diatomic 1ΣgD∞h
320 Si2- silcon diatomic anion 2ΣgD∞h
321 Si2+ silcon diatomic cation 2ΠD∞h
322 GeC Germanium monocarbide 1ΣC∞v
323 SiGe Silicon Germanium   
324 C2H Ethynyl radical 2ΣC∞v
325 C2H- Ethynyl anion 1ΣC∞v
326 C2H+ Ethynyl cation 3ΠC∞v
327 C2H2 Acetylene 1ΣgD∞h
328 C2H2+ acetylene cation 2ΠuD∞h
329 C2H2+ acetylene cation   
330 CCH2 vinylidene 3B2C2v
331 H2CC- vinylidene anion   
332 HCCH- acetylene anion   
333 HCCH- acetylene anion   
334 Si2H2 disilyne   
335 Si2H2 disilyne   
336 Si2H2 disilyne   
337 Si2H2 disilyne   
338 CH3Li methyl lithium 1A1C3v
339 CH2BH methyleneborane 1A1C2v
340 C2H3 vinyl 2A'Cs
341 C2H3- vinyl anion 1A'Cs
342 C2H3+ vinyl cation 1A1C2V bridging H
343 C2H3+ vinyl cation 1A1C2V HCCH2
344 C2H4 Ethylene 1AgD2h
345 C2H4- Ethylene anion 2AgC2h
346 C2H4+ Ethylene cation 2B3uD2h
347 C2H4+ Ethylene cation 2B3D2
348 CH3CH methylmethylene 3A"Cs
349 Si2H4 Disilene   
350 Si2H4 Disilene   
351 Si2H4 Disilene   
352 CH3BH2 methylborane 1A'Cs
353 C2H5 Ethyl radical 2A'Cs
354 C2H5- Ethyl anion 1A'Cs
355 C2H6 Ethane 1A1gD3d
356 C2H6 Ethane 1A1'D3h
357 C2H6+ ethane cation 2BgC2h
358 C2H6+ ethane cation 2AgCi
359 Si2H6 disilane 1EuD3d
360 C2H7+ Ethane, protonated 1AC2
361 LiN Lithium Nitride 3ΣC∞v
362 LiN Lithium Nitride 1ΣC∞v
363 LiN+ Lithium Nitride cation 4ΣC∞v
364 LiP Lithium monophosphide   
365 LiP Lithium monophosphide   
366 BeN Beryllium mononitride 4ΣC∞v
367 BeN Beryllium mononitride 2ΠC∞v
368 BeN- Beryllium mononitride anion 1ΣC∞v
369 BeN+ Beryllium mononitride cation 3ΣC∞v
370 BeN+ Beryllium mononitride cation 1ΣC∞v
371 MgN Magnesium Nitride   
372 MgN Magnesium Nitride   
373 BN- boron nitride anion 2ΣC∞v
374 BP Boron monophosphide 3ΠC∞v
375 BP Boron monophosphide 1ΣC∞v
376 AlP Aluminum monophosphide 3ΣC∞v
377 AlP Aluminum monophosphide 3ΠC∞v
378 AlP Aluminum monophosphide 1ΣC∞v
379 GaN Gallium mononitride 3ΠC∞v
380 GaN Gallium mononitride 1ΣC∞v
381 GaP Gallium monophosphide 3ΣC∞v
382 GaP Gallium monophosphide 1ΣC∞v
383 GaAs Gallium arsenide 3Π 
384 GaAs Gallium arsenide 1Σ 
385 BN boron nitride 3ΠC∞v
386 BN boron nitride 1ΣC∞v
387 BN+ boron nitride cation 2ΠC∞v
388 AlN Aluminum nitride 3ΠiC∞v
389 CN Cyano radical 2ΣC∞v
390 CN- cyanide anion 1ΣC∞v
391 CN+ Cyano cation 1ΣC∞v
392 CP Carbon monophosphide 2ΣC∞v
393 CP+ carbon monophosphide cation 1ΣC∞v
394 SiN Silicon nitride 2ΣC∞v
395 SiN- silicon mononitride anion 1ΣC∞v
396 SiN+ silicon mononitride cation 3ΠC∞v
397 SiP Silicon monophosphide 2ΠC∞v
398 N2 Nitrogen diatomic 1ΣgD∞h
399 N2 Nitrogen diatomic   
400 N2- nitrogen diatomic anion 2ΠgD∞h
401 N2+ diatomic nitrogen cation 2ΣgD∞h
402 PN Phosphorus mononitride 1ΣC∞v
403 PN- phosphorus nitride anion 2ΠC∞v
404 PN+ phosphorus nitride cation 2ΠC∞v
405 P2 Phosphorus diatomic 1ΣgD∞h
406 P2- phosphorus diatomic anion 2ΠgD∞h
407 P2+ phosphorus diatomic cation 2ΠUD∞h
408 AsN Arsenic mononitride 1ΣC∞v
409 AsP Arsenic monophosphide 1ΣC∞v
410 HCN Hydrogen cyanide 1ΣC∞v
411 HCN- Hydrogen cyanide anion 2A'Cs
412 HCN+ hydrogen cyanide cation 2ΠC∞v
413 HNC+ hydrogen isocyanide cation   
414 HCP+ Phosphaethyne cation   
415 NNH+ Dinitrogen monohydride cation 1ΣC∞v
416 LiNH2 lithium amide   
417 HBNH Boranimine 1ΣC∞v
418 CNH2 Aminomethylidyne radical 2B2C2v
419 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
420 H2CN Dihydrogen cyanide radical 2B2C2v
421 HCNH methyleneazane 2A'CS cis
422 HCNH methyleneazane 2A'CS trans
423 HCNH+ N-protonated HCN 1ΣC∞v
424 H2NN Isodiazene   
425 N2H2 (E)-diazene 1AgC2h
426 N2H2 (Z)-Diazene 1A1C2v
427 N2H2+ trans-diazene cation 2AGC2h
428 CH2NH Methanimine 1A'Cs
429 CH2NH+ Methanimine cation   
430 CHNH2 aminomethylene   
431 CHNH2+ Aminocarbene cation   
432 CH2PH Phosphaethene 1A'Cs
433 BH2NH2 Boranamine   
434 CH2NH2+ methyleneamine cation 1A1C2v
435 N2H4 Hydrazine 1AC2
436 N2H4+ hydrazine cation 2AGC2h
437 CH3NH2 methyl amine 1A'Cs
438 CH3NH2+ methyl amine cation 2A'Cs
439 SiH3NH2 Silane, amino   
440 N2H5+ protonated hydrazine 1A'Cs
441 BH3PH3 borane phosphine   
442 BH3NH3 borane ammonia 1A1C3v
443 CH3NH3 methyl ammonium radical 2A1C3v
444 CH3NH3+ protonated methylamine 1A1C3v
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 anion 2ACs
550 HO2 Hydroperoxy radical 2A"Cs
551 HO2+ Hydroperoxy cation 3A"Cs
552 HO2+ Hydroperoxy cation 1A'Cs
553 HSO+ Sulfur Monoxide, S-protonated   
554 SOH Sulfur Hydroxide   
555 SOH+ Sulfur Monoxide, protonated   
556 HS2 Thiosulfeno radical 2A"Cs
557 H2CO Formaldehyde 1A1C2v
558 H2CO- formaldehyde anion 2A'Cs
559 H2CO- formaldehyde anion   
560 H2CO+ formaldehyde cation 2B2C2v
561 HOCH hydroxycarbene 1A'CS trans
562 HOCH hydroxycarbene 1A'CS cis
563 H2CS Thioformaldehyde 1A1C2v
564 H2CS- thioformaldehyde anion   
565 H2CS- thioformaldehyde anion   
566 H2CS+ thioformaldehyde cation 2B2C2v
567 H2CSe Selenoformaldehyde   
568 H2NO nitroxide 2B1C2v
569 H2NO nitroxide 2A'Cs
570 H2O2 Hydrogen peroxide 1AC2
571 H2O2 Hydrogen peroxide 1AgC2h
572 H2O2+ Hydrogen peroxide cation 2BgC2h
573 H2O2+ Hydrogen peroxide cation 2A1C2v
574 H2OO water oxide   
575 HOSH hydrogen thioperoxide   
576 H2S2 Disulfane 1AC2
577 H2S2+ hydrogen disulfide cation 2BgC2h
578 H2Se2 hydrogen diselenide   
579 CH2OH Hydroxymethyl radical 2AC1
580 CH2OH+ hydroxymethyl cation 1A'Cs
581 CH3O- methoxy anion 1A1C3v
582 CH3O+ Methoxy cation 3A1C3v
583 H2CSH+ Thioformaldehyde, protonated 1A'Cs
584 NH2OH hydroxylamine 1A'Cs
585 NH2OH+ Hydroxylamine cation   
586 NH3O Ammonia Oxide 1A1C3v
587 H2POH Phosphinous acid 1A1'CS trans
588 H2POH Phosphinous acid 1A1'CS cis
589 H3PO Phosphine oxide 1A1C3v
590 NH2SH Thiohydroxylamine   
591 CH3OH Methyl alcohol 1A'Cs
592 CH3OH- Methyl alcohol anion 2A'Cs
593 CH3OH- Methyl alcohol anion 2A'CS eclipsed
594 CH3OH+ Methyl alcohol cation 2A"Cs
595 CH3SH Methanethiol 1A'Cs
596 CH3SH+ Methanethiol cation 2A"Cs
597 SiH3OH silanol   
598 NH2OH2+ protonated hydroxylamine   
599 NH3OH+ N-protonated hydroxylamine   
600 H2OH2O water dimer 1A'Cs
601 CH3OH2+ Methanol, protonated 1A'Cs
602 H5O2+ Dihydroxonium ion 1AC2
603 LiF lithium fluoride 1ΣC∞v
604 LiCl lithium chloride 1ΣC∞v
605 LiCl- lithium chloride anion 2ΣC∞v
606 LiCl+ lithium chloride cation 2ΠC∞v
607 NaF sodium fluoride 1ΣC∞v
608 NaF- sodium fluoride anion 2ΣC∞v
609 NaF+ sodium fluoride cation 2ΣC∞v
610 NaCl Sodium Chloride 1ΣC∞v
611 NaCl- sodium chloride anion 2ΣC∞v
612 NaCl+ sodium chloride cation 2ΠC∞v
613 LiBr Lithium Bromide 1ΣC∞v
614 NaBr Sodium Bromide 1ΣC∞v
615 LiF- lithium fluoride anion 2ΣC∞v
616 LiF+ lithium fluoride cation 2ΠC∞v
617 BeF Beryllium monofluoride 2ΣC∞v
618 BeF- Beryllium monofluoride anion 1ΣC∞v
619 BeF+ Beryllium monofluoride cation 1ΣC∞v
620 BeCl beryllium monochloride 2ΣC∞v
621 MgF Magnesium monofluoride 2ΣC∞v
622 MgF- magnesium fluoride anion 1ΣC∞v
623 MgF+ magnesium fluoride cation 1ΣC∞v
624 MgCl magnesium monochloride 2ΣC∞v
625 MgCl- magnesium monochloride anion 1ΣC∞v
626 MgCl+ magnesium monochloride cation 1ΣC∞v
627 ZnF Zinc monofluoride 2ΣC∞v
628 CaBr Calcium monobromide   
629 BF Boron monofluoride 1ΣC∞v
630 BF- Boron monofluoride anion 2ΠC∞v
631 BF+ Boron monofluoride cation 2ΣC∞v
632 AlF Aluminum monofluoride 1Σ+C∞v
633 AlF- Aluminum monofluoride anion 2ΠC∞v
634 AlF+ Aluminum monofluoride cation 2ΣC∞v
635 BCl boron monochloride 1ΣC∞v
636 BCl+ boron monochloride cation 2ΣC∞v
637 AlCl Aluminum monochloride 1ΣC∞v
638 ScF Scandium monofluoride 1ΣC∞v
639 BBr Boron monobromide 1ΣC∞v
640 GaF Gallium monofluoride 1ΣC∞v
641 GaF+ Gallium monofluoride cation 2ΣC∞v
642 AlBr Aluminum monobromide   
643 GaCl Gallium monochloride 1ΣGC∞v
644 GaCl+ Gallium monochloride cation 2ΣC∞v
645 GaBr Gallium monobromide   
646 CF Fluoromethylidyne 2ΠC∞v
647 CF- carbon monofluoride anion 1ΣC∞v
648 CF+ carbon monofluoride cation 1ΣC∞v
649 CCl carbon monochloride 2ΠC∞v
650 SiF silicon monofluoride 2ΠC∞v
651 SiF- silicon monofluoride anion 3ΣC∞v
652 SiF+ silicon monofluoride cation 1ΣC∞v
653 SiCl Clorosilylidyne 2ΠC∞v
654 SiCl- silicon monochloride anion 3ΣC∞v
655 SiCl+ silicon monochloride cation 1ΣC∞v
656 CBr Carbon monobromide 2ΠC∞v
657 GeF Germanium monofluoride 2ΠC∞v
658 GeF+ Germanium monofluoride cation 1ΣC∞v
659 GeCl Germanium monochloride 2ΠC∞v
660 GeCl+ Germanium monochloride cation   
661 SiBr Silicon monobromide 2ΠC∞v
662 SiBr+ Silicon monobromide cation   
663 NF nitrogen fluoride 3ΣC∞v
664 NF nitrogen fluoride 1ΣC∞v
665 NF- nitrogen monofluorine anion 2ΠC∞v
666 NF+ nitrogen monofluoirde cation 2ΠC∞v
667 NCl nitrogen monochloride 3ΣC∞v
668 NCl nitrogen monochloride 1ΣC∞v
669 PF phosphorus monofluoride 3ΣC∞v
670 PF phosphorus monofluoride 1ΔC∞v
671 PF- phosphorus monofluoride anion 2ΠC∞v
672 PF+ phosphorus monofluoride cation 2ΠC∞v
673 PCl phosphorus chloride 3ΣC∞v
674 PCl- phosphorus monochloride anion 2ΠC∞v
675 PCl+ phosphorus monochloride cation 2ΠC∞v
676 AsF Arsenic monofluoride 3ΣC∞v
677 AsF Arsenic monofluoride 1ΔC∞v
678 NBr nitrogen monobromide 3Σ-C∞v
679 AsCl Arsenic monochloride 3ΣC∞v
680 PBr Phosphorus monobromide   
681 FO Oxygen monofluoride 2ΠC∞v
682 FO- flourine oxide anion 1ΣC∞v
683 FO+ fluorine monoxide cation 3ΣC∞v
684 ClO Monochlorine monoxide 2ΠC∞v
685 ClO+ chlorine monoxide cation 3ΣC∞v
686 SF Monosulfur monofluoride 2ΠC∞v
687 SF- sulfur monofluoride anion 1ΣC∞v
688 SF+ sulfur monofluoride cation 3ΣC∞v
689 SCl sulfur monochloride 2ΠC∞v
690 SCl- sulfur monochloride anion 1ΣC∞v
691 SCl+ sulfur monochloride cation 3ΣgC∞v
692 BrO Bromine monoxide 2ΠC∞v
693 BrO- Bromine monoxide anion 1ΣC∞v
694 BrO+ Bromine monoxide cation   
695 SeF Selenium monofluoride 2ΠC∞v
696 SBr Sulfur monobromide radical   
697 SBr+ Sulfur monobromide cation   
698 SeCl Selenium monochloride 2ΠC∞v
699 SeBr Selenium monobromide   
700 BrCl Bromine monochloride 1ΣC∞v
701 F2 Fluorine diatomic 1ΣgD∞h
702 F2- flourine diatomic anion 2ΣuD∞h
703 F2+ flourine diatomic cation 2ΠgD∞h
704 ClF Chlorine monofluoride 1Σ+C∞v
705 ClF+ clorine monofluoride cation 2ΠC∞v
706 Cl2 Chlorine diatomic 1ΣgD∞h
707 Cl2- chlorine diatomic anion 2ΣuD∞h
708 Cl2+ chlorine diatomic cation 2ΠgD∞h
709 BrF Bromine monofluoride 1ΣC∞v
710 Br2 Bromine diatomic 1ΣgD∞h
711 Br2- bromine diatomic anion 2ΣuD∞h
712 Br2+ bromine diatomic cation 2ΠgD∞h
713 HCF Fluoromethylene 1A'Cs
714 HCF Fluoromethylene 3A"Cs
715 HCCl Chloromethylene 1A'Cs
716 HCCl Chloromethylene 3A"Cs
717 HSiF fluorosilylene   
718 HSiCl Chlorosilylene   
719 HSiBr monobromosilylene   
720 CHBr bromomethylene 1A'Cs
721 HOF Hypofluorous acid 1A'Cs
722 HOCl hypochlorous acid 1A'Cs
723 HOCl+ hypochlorous acid cation   
724 HOBr Hypobromous acid 1A'Cs
725 HOBr+ Hypobromous acid cation 2A"Cs
726 F2H+ Fluorine, protonated 1A'Cs
727 FHF- Hydrogen difluoride anion 1ΣgD∞h
728 ClFH+ Chlorine fluoride, F-protonated   
729 FClH+ Chlorine fluoride, Cl-protonated   
730 Cl2H+ Chlorine, protonated 1A'Cs
731 CH2Br bromomethyl radical   
732 CH2F fluoromethyl radical 2ACs
733 CH2F+ fluoromethyl cation   
734 CH2Cl+ chloromethyl cation   
735 CH2Cl chloromethyl radical 2A'Cs
736 CH2Cl chloromethyl radical 2B1C2v
737 NH2F monofluoroamine 1A'Cs
738 NH2Cl chloramine 1A'Cs
739 CH3F+ methyl fluoride cation   
740 CD3F methylfluoride-d3 1A1C3v
741 CH3F Methyl fluoride 1A1C3v
742 CD3Cl methyl chloride d3 1A1C3v
743 CH3Cl Methyl chloride 1A1C3v
744 CH3Cl+ Methyl chloride cation   
745 SiH3F monofluorosilane 1A1C3v
746 SiH3Cl chlorosilane 1A1C1
747 CH3Br methyl bromide 1A1C3v
748 GeH3F monofluorogermane   
749 GeH3Cl monochlorogermane   
750 NH3Cl+ protonated monochloroammonia   
751 CH3ClH+ methyl chloride, protonated   
752 NH4Cl Ammonium chloride   
753 LiNe+ Lithium Neon cation   
754 Ne2 Neon diatomic 1ΣgD∞h
755 Ne2+ Neon diatomic cation 2ΣuD∞h
756 Ar2 Argon diatomic 1SgD∞h
757 Ar2+ Argon diatomic cation 2ΣuD∞h
758 Li3 Lithium trimer 2B2C2v
759 Li3+ Lithium trimer cation 1A1'D3h
760 C3 carbon trimer 1ΣgD∞h
761 C3 carbon trimer 1A1C2v
762 SiC2 Silicon dicarbide   
763 C3H3- Propargyl anion 1A'Cs
764 C3H3+ cyclopropenyl cation 1A1D3h
765 C3H4 cyclopropene 1A1C2v
766 CH2CCH2 allene 1A1D2d
767 CH3CCH propyne 1A'C3v
768 C3H5 Allyl radical 2A2C2v
769 CH3CHCH 1-propenyl radical 2A'Cs
770 C3H6 Cyclopropane 1A1'D3h
771 CH2CHCH3 Propene 1A'Cs
772 C3H7 n-Propyl radical 2A"C1
773 C3H7+ cyclopropane, protonated   
774 CH3CHCH3 Isopropyl radical 2AC2
775 CH3CHCH3+ Isopropyl cation 1AC2
776 C3H8 Propane 1A1C2v
777 Si3H8 trisilane   
778 LiCN lithium cyanide 1ΣC*V LiCN
779 LiCN lithium cyanide 1A'Cs
780 LiCN lithium cyanide 1ΣC*V LiNC
781 NaCN Sodium Cyanide 1ΣC∞v
782 NaCN Sodium Cyanide 1ACs
783 NaCN Sodium Cyanide 1ΣC∞v
784 ZnCN Zinc monocyanide 2ΣC∞v
785 ZnNC Zinc isocyanide 2ΣC∞v
786 AlCN Aluminum monocyanide   
787 AlNC Aluminum isocyanide   
788 CN2 3H-Diazirin-3-ylidene 1A1C2v
789 CNN Diazocarbene   
790 NCN Cyanoimidogen 3ΣgD∞h
791 NCN Cyanoimidogen 1ΣgD∞h
792 N3 azide radical 2ΠgD∞h
793 N3+ azide cation 3ΣgD∞h
794 N3+ azide cation 3ΣC∞v
795 HCCN cyanomethylene 3ΣC∞v
796 HCCN cyanomethylene   
797 HN3 hydrogen azide 1A'Cs
798 HN3+ Hydrazoic acid cation   
799 HNCNH diiminomethane 1AC2
800 HNNNH+ 1,2-Triazadienium   
801 NH2NN+ hydrazoic acid, protonated   
802 CH3CN Acetonitrile 1A1C3v
803 CH3CN- acetonitrile anion 2EC3v
804 HCNCH2+ 2H-Azirine cation   
805 HNCNH2+ diiminomethane, protonated 1A'Cs
806 NH2CNH+ cyanamide, cn protonated   
807 NH3CN+ cyanamide, amine protonated   
808 CH3CHN methylmethaniminyl radical 2A'Cs
809 C2H6N+ aziridine, protonated 1A1C2v
810 CH3CH2NH2 Ethylamine   
811 Li2O dilithium oxide 1ΣgD∞h
812 Li2O+ dilithium oxide cation 2ΠD∞h
813 Li2S dilithium sulfide 1ΣGD∞h
814 Li2S dilithium sulfide 1A1C2v
815 Na2O disodium monoxide 1ΣgLinear
816 Na2O disodium monoxide 1A1C2v
817 Na2S Sodium sulfide   
818 Na2S Sodium sulfide   
819 LiO2 Lithium dioxide   
820 NaO2 Sodium superoxide   
821 CCO Dicarbon monoxide 3ΣC∞v
822 CCO Dicarbon monoxide 1ΠC∞v
823 NCO isocyanato radical 2ΠC∞v
824 BO2- Boron dioxide anion 1ΣgD∞h
825 N2O Nitrous oxide 1ΣC∞v
826 N2O- Nitrous oxide anion 2A'Cs
827 NNS Nitrogen sulfide 1ΣC∞v
828 CO2 Carbon dioxide 1ΣgD∞h
829 CO2- Carbon dioxide anion 2A1C2v
830 CO2+ Carbon dioxide cation 2ΠC∞v
831 OCS Carbonyl sulfide 1ΣC∞v
832 CS2 Carbon disulfide 1ΣgD∞h
833 CS2- Carbon disulfide anion 2A1C2v
834 TiO2 Titanium dioxide 1A1C2v
835 GeO2 Germanium dioxide 1ΣgD∞h
836 OCSe Carbonyl selenide 1ΣC∞v
837 SCSe Carbon sulfide selenide   
838 GeS2 Germanium disulfide 1ΣGD∞h
839 NO2 Nitrogen dioxide 2A1C2v
840 NO2+ Nitrogen dioxide cation 1ΣGD∞h
841 NSO sulfinyl amidogen   
842 SNO Nitrogen oxide sulfide   
843 O3 Ozone 1A1Cs
844 SO2 Sulfur dioxide 1A1C2v
845 SSO Disulfur monoxide 1A'Cs
846 S3 Sulfur trimer 1A1C2v
847 S3 Sulfur trimer   
848 S3+ Sulfur trimer cation 2B2C2v
849 SeO2 Selenium dioxide 1A1C2v
850 SeO2+ Selenium dioxide cation 2A1C2v
851 HCCO ketenyl radical 2ΠC∞v
852 HCCO ketenyl radical 2A"Cs
853 HCNO fulminic acid 1ΣC∞v
854 HCOO formate neutral radical 2A'Cs
855 HOCO Hydrocarboxyl radical 1A'cis
856 HOCO Hydrocarboxyl radical 1A'trans
857 O3H+ protonated ozone 1A'Cs
858 O3H+ protonated ozone   
859 C2H2O Oxirene 1A1C2v
860 CH2CO Ketene 1A1C2v
861 CH2CS Thioketene   
862 Be(OH)2 Beryllium hydroxide   
863 Mg(OH)2 Magnesium dihydroxide 1AC2
864 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
865 NH2NO Nitrosamide 1AC1
866 H2COO Dioxymethyl radical 2A'Cs
867 H2COO+ dioxymethyl cation 2A'Cs
868 HCOOH Formic acid 1A'Cs
869 HCOOH Formic acid   
870 H2O3 Hydrogen trioxide 1AC2
871 CH2BOH hydroxy(methylene)borane 1A'Cs
872 BH3CO Borane carbonyl 1A1C3v
873 CH3BO Borane, methyloxo- 1A1C3v
874 CH2COH+ ketene, protonated   
875 CH3CO+ acetyl cation 1A1C3v
876 CH2NOH formaldoxime 1A'Cs
877 CH3NO nitrosomethane 1A'Cs
878 CHONH2 formamide 1A'Planar
879 CHONH2 formamide 1ANon-Planar
880 CNOH3 1,2-oxaziridine 1AC1
881 HOCHNH hydroxymethylimine 1A'CS H all up
882 HOCHNH hydroxymethylimine 1A'CS OH down
883 NHCHSH Methanimidothioic acid   
884 C2H4O Ethylene oxide 1A1C2v
885 C2H4O+ ethylene oxide cation   
886 CH3CHO Acetaldehyde 1A'Cs
887 CH3CHO+ acetaldehyde cation   
888 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
889 C2H4S Thiirane 1A1C2v
890 CH2CHSH Ethenethiol   
891 H2CONH2+ protonated formamide 1A'Cs
892 NH2CHOH+ Formamide, O-protonated   
893 CH3SSH Hydrogen methyl disulfide   
894 HSCH2SH Methanedithiol   
895 C2H4OH+ ethylene oxide, protonated 1A'Cs
896 CH2CH2OH 2-hydroxy ethyl radical 2AC1
897 CH3CH2O Ethoxy radical 2A'Cs
898 CH3CHOH 1-hydroxy-ethyl radical 2AC1
899 CH3CH2OH Ethanol 1A'Cs
900 CH3OCH3 Dimethyl ether 1A1C2v
901 CH3CH2SH ethanethiol 1A'Cs
902 CH3CH2SH ethanethiol 1AC1
903 CH3SCH3 Dimethyl sulfide 1A1C2v
904 CH3SCH3+ dimethyl sulfide cation   
905 CNF iso cyanogen fluoride 1ΣC∞v
906 BrCN Cyanogen bromide 1ΣC∞v
907 FBO Boron monofluoride monoxide   
908 BeF2 Beryllium fluoride 1ΣgD∞h
909 MgF2 Magnesium fluoride 1ΣgD∞h
910 BeCl2 Beryllium chloride 1ΣgD∞h
911 BeBr2 Beryllium bromide   
912 FCO Carbonyl fluoride 2A'Cs
913 FCO+ Carbonyl fluoride cation 1ΣC∞v
914 ClCO carbonyl monochloride 2A'Cs
915 BF2 Boron difluoride radical 2A1C2v
916 FNO Nitrosyl fluoride 1A'Cs
917 ClNO Nitrosyl chloride 1A'Cs
918 FNS Thionitrosyl fluoride 1A'Cs
919 FSN Thiazyl fluoride 1A'Cs
920 OPCl Phosphorus oxychloride   
921 CF2 Difluoromethylene 1A1D∞h
922 CFCl chlorofluoromethylene 1A'Cs
923 SiF2 Silicon difluoride 1A1C2v
924 SiF2 Silicon difluoride 3B1C2v
925 CCl2- dichloromethylene anion 2B1C2v
926 GeF2 Germanium difluoride 1A1C2v
927 GeCl2 Germanium dichloride 1A1C2v
928 FOO+ Fluorine dioxide cation   
929 OClO Chlorine dioxide 2B1D∞h
930 OClO- Chlorine dioxide anion 1A'Cs
931 ClSO Sulfur chloride oxide 2A"Cs
932 BrOO Bromine dioxide   
933 PF2 Phosphorus difluoride   
934 PF2+ Phosphorus difluoride cation   
935 FClO chlorosyl fluoride 1A'Cs
936 ClOF Chlorine hypofluorite 1A'Cs
937 SF2 sulfur difluoride 1A1C2v
938 SF2- sulfur difluoride anion 2A'Cs
939 SF2- sulfur difluoride anion 2ΠD∞h
940 SCl2 Sulfur dichloride 1A1C2v
941 SeF2 Selenium difluoride   
942 SeCl2 Selenium Dichloride   
943 SBr2 Sulfur dibromide   
944 SeBr2 Selenium dibromide   
945 Br3- tribromide anion   
946 SFCl Sulfur chloride fluoride   
947 HCCF Fluoroacetylene 1ΣC∞v
948 HFCO+ formyl fluoride cation 2A'Cs
949 COHCl Formyl chloride 1A'Cs
950 CHF2 difluoromethyl radical 2ACs
951 CHF2+ difluoromethyl cation   
952 CHFCl Chlorofluoromethyl radical   
953 CHFCl+ Chlorofluoromethyl cation   
954 CHCl2+ dichloromethyl cation   
955 HOClO Chlorous acid 1AC1
956 NHF2 difluoramine   
957 NHCl2 dichloroamine   
958 CH2F2 Methane, difluoro- 1A1C2v
959 SiH2F2 difluorosilane   
960 CH2Cl2 Methylene chloride 1A1C2v
961 CH2BrCl Methane, bromochloro- 1A'Cs
962 CH2Br2 dibromomethane 1A1C2v
963 SiH2Cl2 dichlorosilane 1A1C2v
964 CH3MgBr Methyl Magnesium Bromide   
965 CH2CHF Ethene, fluoro- 1A'Cs
966 CH2FOH fluoromethanol   
967 C2H5Br Ethyl bromide 1A'Cs
968 KrF2 Krypton difluoride 1ΣGD∞h
969 B4H10 Tetraborane(10) 1A1C2v
970 C4 Carbon tetramer 3ΣgD∞h
971 C4 Carbon tetramer   
972 C4H2+ diacetlyene cation 2ΠgD∞h
973 C4H4 cyclobutadiene 1AgD2h
974 C4H4 Tetrahedrane   
975 C4H6 1-Methylcyclopropene 1AC1
976 CH3CH2CH2CH3 Butane 1AgAnti
977 Li3N trilithium nitride 1A'D3h
978 C2N2 Cyanogen 1ΣgD∞h
979 P4 Phosphorus tetramer 1A1Td
980 As4 Arsenic tetramer 1A1Td
981 HCCCN+ Cyanoacetylene cation 2ΠC∞v
982 H2CNCN cyanamide, methylene   
983 HNCCNH Ethenediimine   
984 C3H3N+ acrylonitrile cation 2A"Cs
985 C2H5CN ethyl cyanide 1A'Cs
986 C4H6 Bicyclo[1.1.0]butane 1A1C2v
987 CH7N3 triaminomethane   
988 N(SiH3)3 trisilylamine   
989 Na2O2 disodium dioxide   
990 C3O Tricarbon monoxide 1ΣC∞v
991 ONNO NO dimer 1Agtrans C2H
992 ONNO NO dimer 1A1cis C2V
993 S2N2 Disulfur dinitride 1AGD2h
994 NO3- nitrate anion 1A1'D3h
995 SO3 Sulfur trioxide 1A1'D3h
996 SO3- Sulfur trioxide anion 2A1pyramidal
997 SO3- Sulfur trioxide anion 2A2"planar
998 SO3-- Sulfate dianion   
999 S4 Sulfur tetramer   
1000 S4 Sulfur tetramer   
1001 S4 Sulfur tetramer   
1002 HNO3 Nitric acid 1A'Cs
1003 C3H2O Propadienal   
1004 C3H2O Propadienal   
1005 C2H2O2 Ethanedial 1AgC2h
1006 CH3NCO methylisocyante   
1007 CH3NO2 Methane, nitro- 1A'Cs
1008 H3AlO3 Aluminum hydroxide   
1009 CH2CHCHO Acrolein 1A'Cs
1010 CH2CHCHO Acrolein   
1011 NH2CONH2 Urea 1A1C2v
1012 CH3COCH2 Acetonyl radical 2A"Cs
1013 CH3CH2CHO Propanal 1A'Cs
1014 CH3COCH3 Acetone 1A1C2v
1015 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1016 C3H7OH 1-Propanol   
1017 Li2F2 Lithium fluoride dimer   
1018 CF2O Carbonic difluoride 1A1C2v
1019 CF2O+ Carbonic difluoride cation   
1020 COFCl Carbonic chloride fluoride 1A'Cs
1021 Cl2CS Thiophosgene 1A1C2v
1022 BF3 Borane, trifluoro- 1A'D3h
1023 BF3- Borane, trifluoro- anion 2A1C3v
1024 BF3+ boron trifluoride cation   
1025 AlF3 Aluminum trifluoride 1A1'D3h
1026 BCl3 Borane, trichloro- 1A1'D3h
1027 BCl3+ Boron Trichloride cation   
1028 GaF3 Gallium trifluoride 1A1'D3h
1029 GaCl3 Gallium trichloride 1A1'D3h
1030 CF2Cl difluorochloromethyl radical   
1031 SiF3+ Silicon trifluoride cation 1A1'D3h
1032 CFCl2 dichlorofluoromethyl radical   
1033 SiCl3+ trichlorosilyl cation 1A1'D3h
1034 FOOF Perfluoroperoxide 1AC2
1035 ClO2F Chloryl fluoride 1A'Cs
1036 SSCl2 Thiothionyl chloride   
1037 NF3 Nitrogen trifluoride 1A1C3v
1038 NF3- Nitrogen trifluoride anion 2A1C3v
1039 NF3- Nitrogen trifluoride anion 2ACs
1040 NF3+ Nitrogen trifluoride cation 2A1C3v
1041 NCl3 nitrogen trichloride 1A1C3v
1042 NBr3 Nitrogen Tribromide 1A1C3v
1043 PBr3 Phosphorus tribromide 1A1C3v
1044 SF3 Sulfur trifluoride 2A'Cs
1045 HClO3 Chloric Acid 1A'Cs
1046 HClO3 Chloric Acid 1AC1
1047 CHF3 Methane, trifluoro- 1A1C3v
1048 SiHF3 trifluorosilane   
1049 CHBrF2 Methane, bromodifluoro- 1A'Cs
1050 CHFClBr fluorochlorobromomethane 1AC1
1051 CHBrCl2 Methane, bromodichloro- 1A'Cs
1052 AsF3H+ Arsenic trifluoride, protonated   
1053 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1054 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1055 C2H4F2 1,2-difluoroethane 1AgC2H anti
1056 C2H4F2 1,2-difluoroethane 1AC2 gauche
1057 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1058 CH2CHCH2F Allyl Fluoride   
1059 CH2CHCH2F Allyl Fluoride   
1060 CH3CHCHF trans-1-Fluoro-1-propene   
1061 CH3CHFCH3 2-Fluoropropane 1A'Cs
1062 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1063 B5H9 pentaborane9   
1064 C5H4 pentatetraene   
1065 C5H8 Bicyclo[1.1.1]pentane   
1066 C3H4N2 4H-Imidazole 1A'Cs
1067 C3O2 Carbon suboxide 1ΣGD∞h
1068 B2O3 diboron trioxide   
1069 B2O3 diboron trioxide   
1070 C3H2O2 Propiolic acid 1A'Cs
1071 C3H3NO Isoxazole 1A'Cs
1072 C4H4O Furan 1A1C2
1073 C2H4O3 1,2,3-trioxolane 1A'Cs
1074 CH2CHSCHCH2 Divinyl sulfide   
1075 C4H10O Ethoxy ethane 1A1C2v
1076 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1077 CF2Cl2 difluorodichloromethane 1A1C2v
1078 CF3Br Bromotrifluoromethane 1A1C3v
1079 GeF4 Germanium tetrafluoride 1A1Td
1080 CCl4 Carbon tetrachloride 1A1Td
1081 SF4 Sulfur tetrafluoride 1A1C2v
1082 CH2ClCCCl 1,3-dichloropropyne   
1083 CHCl2CCH 3,3-dichloropropyne   
1084 C2H2N2O Furazan   
1085 C6H6 Benzene 1A1gD6h
1086 C3H2O3 vinylene carbonate   
1087 C2H4O4 Formic acid dimer 1AGC2h
1088 C5H6O 2H-Pyran   
1089 C4H6O2 γ–Butyrolactone 1AC1
1090 C3H6O3 1,3,5-Trioxane 1A1C1
1091 C4H8O2 Ethyl acetate 1A'Cs
1092 PF5 Phosphorus pentafluoride 1A1'D3h
1093 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1094 C5H4O2 furfural 1A'OCCO cis
1095 C5H4O2 furfural 1A'OCCO trans
1096 C6H12O Oxepane   
1097 SF6 Sulfur Hexafluoride 1A1GOh
1098 C8H8 cubane 1A1GOh
1099 C6H12N2 Triethylenediamine 1A1D3
1100 C6H5CHO benzaldehyde 1A'Cs
1101 B12H12-- Dodecahydrododecaborate(2-)   
1102 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 AsH2 Arsenic dihydride ash2  
45 ND3 Ammonia-d3 nd3  
46 SbH3 Stibine sbh3  
47 Cr Chromium atom cr  
48 Te Tellurium atom te  
49 Te+ Tellurium atom cation te+  
50 TeH Telluryl radical teh  
51 D2O Deuterium oxide d2o  
52 D2S Hydrogen sulfide-d2 d2s  
53 H2Te Hydrogen Telluride h2te  
54 Mn Manganese atom mn  
55 I Iodine atom iodine  
56 I- Iodine atom anion iodine-  
57 I+ Iodine atom cation iodine+  
58 HI Hydrogen iodide hi  
59 HI+ Hydrogen iodide cation hi+  
60 H2F+ dihydrogen fluoride cation h2f+  
61 H2I+ Iodonium h2i+  
62 Fe Iron atom fe  
63 Xe Xenon atom xe  
64 XeH+ Xenon, protonated xeh+  
65 Co Cobalt atom cobalt  
66 Ni Nickel atom ni  
67 LiK Lithium Potassium lik  
68 NaK Sodium Potassium nak  
69 NaK+ Sodium Potassium diatomic cation nak+  
70 K2 Potassium diatomic k2  
71 Cu2 Copper diatomic cu2  
72 Al2- aluminum diatomic anion al2-  
73 Al2+ aluminum diatomic cation al2+  
74 SiC- silicon monocarbide anion sic-  
75 SiC+ silicon monocarbide cation sic+  
76 Ge2 Germanium diatomic ge2  
77 ZnCH2 Zinc methylene znch2  
78 CCH2 vinylidene vinylidene  
79 CuCH3 monomethyl copper cuch3  
80 ZnCH3 Zinc monomethyl znch3  
81 CH2SiH2 silaethylene ch2sih2  
82 C2H5+ Ethyl cation c2h5+  
83 CH3SiH3 methyl silane ch3sih3  
84 GeH3CH3 methyl germane geh3ch3  
85 AlN- aluminum mononitride anion aln-  
86 AlN+ aluminum mononitride cation aln+  
87 CP- carbon monophosphide anion cp-  
88 CP+ carbon monophosphide cation cp+  
89 SiP- Silicon monophosphide anion sip-  
90 SiP+ Silicon monophosphide cation sip+  
91 TiN Titanium mononitride tin  
92 SbN Antimony nitride sbn  
93 As2 Arsenic diatomic as2  
94 HNB hydrogen nitrogen boron hnb  
95 HNC hydrogen isocyanide hnc  
96 HCP Phosphaethyne hcp  
97 NNH Dinitrogen monohydride nnh  
98 HPO Hydrogen phosphorus oxide hpo  
99 HPO+ Hydrogen phosphorus oxide cation hpo+  
100 H2CN+ hydrocyanonium cation h2cn+  
101 P2H4 Diphosphine p2h4  
102 CH3PH2 Methyl phosphine ch3ph2  
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 HNS Sulfur imide hns  
138 HO2- Hydroperoxy anion ho2-  
139 CH3O Methoxy radical ch3o  
140 CH3S thiomethoxy ch3s  
141 NH3S sulfidoazane nh3s  
142 H3O2+ hydrogen peroxide, protonated h3o2+  
143 CH3SeH Methane selenol ch3seh  
144 CH3SH2+ protonated methylsulfide ch3sh2+  
145 H2ONH3 Water Ammonia Dimer h2onh3  
146 KF Potassium Fluoride kf  
147 KCl Potassium Chloride kcl  
148 CuF Copper monofluoride cuf  
149 LiBr- lithium bromide anion libr-  
150 LiBr+ lithium bromide cation libr+  
151 CuCl Copper monochloride cucl  
152 NaBr- sodium bromide anion nabr-  
153 NaBr+ sodium bromide cation nabr+  
154 KBr Potassium Bromide kbr  
155 LiI Lithium Iodide lii  
156 NaI Sodium Iodide nai  
157 KI Potassium Iodide ki  
158 CaF Calcium monofluoride caf  
159 CaCl calcium monochloride cacl  
160 TiCl Titanium Monochloride ticl  
161 ZnF- Zinc monofluoride anion znf-  
162 ZnF+ Zinc monofluoride cation znf+  
163 ZnCl Zinc monochloride zncl  
164 BeCl- beryllium monochloride anion becl-  
165 BeCl+ beryllium monochloride cation becl+  
166 BCl- boron monochloride anion bcl-  
167 AlCl- aluminum monochloride anion alcl-  
168 AlCl+ aluminum monochloride cation alcl+  
169 AlI Aluminum monoiodide ali  
170 CF- carbon monofluoride anion cf-  
171 CCl- carbon monochloride anion ccl-  
172 CCl+ carbon monochloride cation ccl+  
173 NCl- nitrogen monochloride anion ncl-  
174 NCl+ nitrogen monochloride cation ncl+  
175 SbF Antimony monofluoride sbf  
176 SbCl Antimony monochloride sbcl  
177 ClO- chlorine monoxide anion clo-  
178 IO Iodine monoxide io  
179 ClF- clorine monofluoride anion clf-  
180 BrF- bromine fluoride anion brf-  
181 BrF+ bromine fluoride cation brf+  
182 BrCl- bromine chloride anion brcl-  
183 BrCl+ bromine chloride cation brcl+  
184 IF Iodine monofluoride if  
185 ICl Iodine monochloride icl  
186 IBr Iodine monobromide ibr  
187 I2 Iodine diatomic i2  
188 I2+ Iodine diatomic cation i2+  
189 DOCl Hypochlorous acid-d docl  
190 HOI Hypoiodous acid hoi  
191 FHF Hydrogen difluoride fhf  
192 H2F2 Hydrogen fluoride dimer h2f2  
193 SiH3Br bromosilane sih3br  
194 CH3I methyl iodide ch3i  
195 SiH3I Silyl Iodide sih3i  
196 C3+ carbon trimer cation c3+  
197 C3H3 cyclopropenyl radical cpr  
198 C3H3 Propargyl radical propargyl  
199 C3H3+ Propargyl cation c3h3+  
200 C3H5+ Allyl cation allyl+  
201 Zn(CH3)2 dimethyl zinc dmz  
202 SiH2(CH3)2 dimethylsilane dms  
203 KCN Potassium cyanide kcn  
204 CuCN Copper cyanide cucn  
205 N3- azide anion n3-  
206 HCNN diazomethyl radical hcnn  
207 CH2N2 diazirine ch2n2  
208 CH2NN diazomethane ch2nn  
209 NH2CN cyanamide cyanamide  
210 CH3CN+ Acetonitrile cation ch3cn+  
211 CH3NC methyl isocyanide ch3nc  
212 CHNCH2 2H-Azirine c157164  
213 CHNHCH 1H-Azirine chnhch  
214 H2CCNH Ethenimine ch2cnh  
215 H2CNCH methyleneaminomethylene ch2nch  
216 HCCNH2 Ethynamine hccnh2  
217 NCNH3+ Cyanamide, protonated ncnh3+  
218 CH2CHNH vinylazine ch2chnh  
219 NHCHNH2 aminomethanimine cn2h4  
220 C2H5N Aziridine c2h5n  
221 CH2CHNH2 aminoethene aminoethene  
222 CH2NCH3 N-methylmethanimine nmm  
223 CH3CHNH ethanimine ethanimine  
224 NH2BHNH2 diaminoborane nh2bhnh2  
225 C2H5NH+ Protonated Aziridine c2h5nh+  
226 NH2CH2NH2 diaminomethane nh2ch2nh2  
227 CH3NHCH3 Dimethylamine ch3nhch3  
228 CH3PHCH3 dimethylphosphine ch3phch3  
229 NH2CH2NH3+ diaminoethane, protonated pdam  
230 (CH3)2NH2+ dimethylammonium cation dmam  
231 CH3CH2NH3+ ethylamine, protonated pea  
232 CNO- fulminate cno-  
233 NCO- cyanate nco-  
234 SCN thiocyanato radical scn  
235 SCN- thiocyanide anion scn-  
236 BO2 Boron dioxide bo2  
237 BO2+ Boron dioxide cation bo2+  
238 N2O+ Nitrous oxide cation n2o+  
239 PPO Phosphorus oxide phosphide ppo  
240 OCS+ Carbonyl sulfide cation cos+  
241 SiO2 silicon dioxide sio2  
242 CS2+ Carbon disulfide cation cs2+  
243 SiS2 Silicon disulfide sis2  
244 CSe2 Carbon diselenide cse2  
245 SCTe Carbon sulfide Telluride scte  
246 NO2- Nitrogen dioxide anion no2-  
247 PO2 Phosphorus dioxide po2  
248 PO2- Phosphorus dioxide anion po2-  
249 PO2+ Phosphorus dioxide cation po2+  
250 AsO2 Aresenic dioxide aso2  
251 O3- Ozone anion o3-  
252 O3+ Ozone cation o3+  
253 SO2- Sulfur dioxide anion so2-  
254 SO2+ Sulfur dioxide cation so2+  
255 S3- Sulfur trimer anion s3-  
256 TeO2 Tellurium Dioxide teo2  
257 CS2H+ Carbon disulfide, protonated cs2h+  
258 HNCO Isocyanic acid hnco  
259 HOCN cyanic acid hocn  
260 HNCS Isothiocyanic acid hncs  
261 HSCN thiocyanic acid hscn  
262 HCO2- formate anion hco2-  
263 HNNO nitrosoazane hnno  
264 HNNO+ Nitrous oxide, N-protonated hnno+  
265 NNOH+ Nitrous Oxide, O-protonated nnoh+  
266 HOCO+ Hydrocarboxyl cation hoco+  
267 HNO2 Nitrous acid hno2  
268 HNO2+ nitrous acid cation hno2+  
269 SO2H+ protonated sulfur dioxide so2h+  
270 CH2CO+ Ketene cation ch2co+  
271 HCCOH ethynol hccoh  
272 CH2O2 Dioxirane diox  
273 HSSSH trisulfane hsssh  
274 NaOCH3 Sodium methoxide naoch3  
275 CH2CHO Vinyloxy radical ch2cho  
276 CH3CO Acetyl radical ch3co  
277 CH3CO- Acetyl anion ch3co-  
278 CHSNH2 thioformamide chsnh2  
279 CH2OOH CH2OOH radical ch2ooh  
280 CH3OO methylperoxy radical ch3oo  
281 CH3OO- methylperoxy anion ch3oo-  
282 CH3OO+ methylperoxy cation ch3oo+  
283 CH2CHOH ethenol ch2choh  
284 CH3CHS Thioacetaldehyde ch3chs  
285 NH3CHO+ Formamide, N-Protonated nh3cho+  
286 CH2(OH)2 methanediol ch2o2h2  
287 CH3OOH Methyl peroxide ch3ooh  
288 H2OH2CO water formaldehyde dimer h2oh2co  
289 CH3CHOH+ acetaldehyde, protonated ch3choh+  
290 CH3OCH2 methoxymethyl radical ch3och2  
291 NH2CH2OH aminomethanol nh2ch2oh  
292 CH3SeCH3 dimethylselenide dmse  
293 CH3OHH2O methanol water dimer ch3ohh2o  
294 H2OCH3OH water methanol dimer h2och3oh  
295 CuF2 Copper difluoride cuf2  
296 ZnF2 Zinc difluoride znf2  
297 FCN Cyanogen fluoride fcn  
298 ClCN chlorocyanogen clcn  
299 ICN Cyanogen iodide icn  
300 MgCl2 Magnesium dichloride mgcl2  
301 CaCl2 Calcium Chloride cacl2  
302 ZnCl2 Zinc dichloride zncl2  
303 CaBr2 Calcium dibromide cabr2  
304 CaF2 Calcium difluoride caf2  
305 BrNO Nitrosyl bromide brno  
306 INO Nitrosyl iodide ino  
307 CF2- Difluoromethylene anion cf2-  
308 CF2+ Difluoromethylene cation cf2+  
309 SiF2+ Silicon difluoride cation sif2+  
310 CCl2 dichloromethylene ccl2  
311 CCl2+ dichloromethylene cation ccl2+  
312 SiCl2 Dichlorosilylene sicl2  
313 CBr2 dibromomethylene cbr2  
314 FOO Dioxygen monofluoride radical foo  
315 ClOO chloroperoxy radical cloo  
316 ClOO+ chloroperoxy cation cloo+  
317 OClO+ Chlorine dioxide cation oclo+  
318 ClS2 Sulfur chloride cls2  
319 OBrO Bromine dioxide radical obro  
320 NF2 Difluoroamino radical nf2  
321 NF2+ Difluoroamino cation nf2+  
322 F2O Difluorine monoxide f2o  
323 SF2+ sulfur difluoride cation sf2+  
324 Cl2O Dichlorine monoxide cl2o  
325 BrOCl Bromine hypochlorite brocl  
326 BrOBr Bromine oxide brobr  
327 F3- trifluoride anion f3-  
328 Cl3- trichloride anion cl3-  
329 I3- triiodide i3-  
330 HCCF+ fluoroacetylene cation hccf+  
331 HCCCl Chloroacetylene hcccl  
332 HCCBr bromoacetylene hccbr  
333 HFCO formyl fluoride hfco  
334 BHF2 Difluoroborane bhf2  
335 BHCl2 Borane, dichloro- bhcl2  
336 CHCl2 dichloromethyl radical chcl2  
337 CHBr2 dibromomethyl radical chbr2  
338 CH2FCl fluorochloromethane ch2fcl  
339 CH2BrF Methane, bromofluoro- ch2fbr  
340 CH2FI fluoroiodomethane ch2fi  
341 CH2ClI chloroiodomethane ch2cli  
342 CH2BrI bromoiodomethane ch2bri  
343 CH2I2 Diiodomethane ch2i2  
344 CH2CHF+ fluoroethene cation ch2chf+  
345 C2H3Cl Ethene, chloro- ch2chcl  
346 C2H3Br vinyl bromide c2h3br  
347 C2H3I Vinyl iodide c2h3i  
348 CH3OCl methyl hypochlorite ch3ocl  
349 CH2CH2Cl 2-chloroethyl radical ch2ch2cl  
350 CHClCH3 1-chloroethyl radical chclch3  
351 C2H5F fluoroethane c2h5f  
352 CH3CH2Cl Ethyl chloride c2h5cl  
353 CH3SiFH2 fluoromethylsilane ch3sifh2  
354 C2H5I Ethyl iodide c2h5i  
355 XeF2 Xenon difluoride xef2  
356 C4+ Carbon tetramer cation c4+  
357 C4H2 Diacetylene c4h2  
358 C2H3CCH 1-Buten-3-yne c2h3cch  
359 H2CCCCH2 Butatriene h2cccch2  
360 C4H6 Cyclobutene c822355  
361 C4H6 Methylenecyclopropane c6142730  
362 CH2CCHCH3 1,2-Butadiene butad12  
363 CH2CHCHCH2 1,3-Butadiene c106990  
364 CH3CCCH3 2-Butyne c503173  
365 CHCCH2CH3 1-Butyne c107006  
366 CH3CHCHCH2 methylallyl radical c4h7  
367 C4H8 methylcyclopropane mcp  
368 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
369 CH2CHCH2CH3 1-Butene bute1  
370 CH3CHCHCH3 2-Butene, (E)- bute2e  
371 CH3CHCHCH3 2-Butene, (Z)- bute2z  
372 B(CH3)3 trimethylborane bme3  
373 Al(CH3)3 trimethyl aluminum tma  
374 C(CH3)3 Tert-butyl radical tbutyl  
375 CH2CH(CH3)2 Isobutyl radical isobutyl  
376 CH3CHCH2CH3 2-Butyl radical butyl2  
377 CH3CH(CH3)CH3 Isobutane isobutane  
378 SiH(CH3)3 trimethylsilane trimsi  
379 C2N2+ Cyanogen cation c2n2+  
380 HCCCN Cyanoacetylene hcccn  
381 C3H3N acrylonitrile ch2chcn  
382 CH3N3 methyl azide ch3n3  
383 NH2CCNH2 Diaminoacetylene daa  
384 NH2CH2CN Aminoacetonitrile aan  
385 CH3NHN2+ methyl azide, protonated ch3nhn2+  
386 CH5N3 Guanidine guanidine  
387 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
388 H2NCHCHNH2 diaminoethylene dae  
389 CH6N3+ guanidinium ch6n3+  
390 C3H7N Cyclopropylamine cpram  
391 C3H7N Azetidine azet  
392 C4H8 cyclobutane cbutane  
393 C2H8N2 Ethylenediamine ethdiam  
394 CH3NHNHCH3 dimethyl hydrazine dmh  
395 CH3CH(NH2)CH3 2-Propanamine pram2  
396 N(CH3)3 Trimethylamine trimeam  
397 NH2CH2CH2CH3 1-Propanamine pram1  
398 P(CH3)3 trimethylphosphine tmp  
399 As(CH3)3 trimethyl arsine tmas  
400 (CH3)3NH+ protonated trimethyl amine ptma  
401 C3H7NH3+ n-propylamine, protonated c3h7nh2  
402 Li2O2 dilithium dioxide li2o2  
403 K2O2 dipotassium dioxide k2o2  
404 B2O2 Diboron dioxide b2o2  
405 CO3 Carbon trioxide co3  
406 CO3-- carbonate co3--  
407 CS3-- Carbonotrithioate cs3--  
408 NO3 Nitrogen trioxide no3  
409 NO3+ nitrogen trioxide cation no3+  
410 SO3+ Sulfur trioxide cation so3+  
411 SeO3 selenium trioxide seo3  
412 TeO3 Tellurium trioxide teo3  
413 HCO3- bicarbonate anion hco3-  
414 HSO3 Hydroxysulfonyl radical hso3  
415 NH2NO2 nitramide nh2no2  
416 C2H2CO cyclopropenone c2h2co  
417 HCCCHO 2-propynal hcccho  
418 C2H2O2+ Ethanedial cation c2h2o2+  
419 H2CO3 Carbonic acid h2co3  
420 H2CS3 thiocarbonic acid h2cs3  
421 H2NO3+ Nitric Acid, Protonated h2no3+  
422 H2SO3 Sulfurous acid h2so3  
423 C2H3NO Nitrosoethylene c2h3no  
424 HOCH2CN cyanomethanol hoch2cn  
425 CH3COO- acetate anion ch3coo-  
426 CH3ONO Methyl nitrite ch3ono  
427 NH2COOH Carbamic acid nh2cooh  
428 H3BO3 Boric acid h3bo3  
429 H3CO3+ carbonic acid, protonated h3co3+  
430 C3H4O 2-Propyn-1-ol c107197  
431 C3H4O allenol c9000071  
432 C3H4O Cyclopropanone cpone  
433 C3H4O Methylketene c6004440  
434 NH2CONH2+ Urea cation urea+  
435 NH2CSNH2 Thiourea thiourea  
436 C2H4O2 1,3-dioxetane c2h4o2  
437 CH3COOH Acetic acid ch3cooh  
438 CH3OCHO methyl formate ch3ocho  
439 CHOCH2OH hydroxy acetaldehyde haa  
440 NH2COOH2+ Carbamic acid, O-protonated nh2cooh2+  
441 NH3COOH+ protonated Carbamic acid nh3cooh+  
442 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
443 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
444 HCOOHH2O Formic acid water dimer hcoohh2o  
445 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
446 CH2C(OH)NH2 1-amino vinyl alchohol ava  
447 CH3C(OH)=NH Ethaninidic acid eia  
448 CH3CHNOH Acetaldoxime acetaldoxime  
449 CH3CONH2 Acetamide acetamide  
450 HCONHCH3 N-methylformamide nmfa  
451 CH3CSNH2 Ethanethioamide ch3csnh2  
452 CH5N2O+ urea, N-protonated ch4n2o+  
453 H2NCOHNH2+ urea, protonated ureah+  
454 C2H5OO ethylperoxy radical c2h5oo  
455 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
456 C3H5OH Cyclopropanol cproh  
457 C3H6O 2-Propen-1-ol c107186  
458 C3H6O Acetone enol enol  
459 C3H6O Oxetane oxetane  
460 C3H6O Propylene oxide prox  
461 CH3COCH3- acetone anion ch3coch3-  
462 C3H6S Thietane thietane  
463 C3H6S Thiirane, methyl- methiirane  
464 CH3CSCH3 Thioacetone ch3csch3  
465 C2H6O2 1,2-Ethanediol ethdiol  
466 CH3OOCH3 dimethylperoxide dmp  
467 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
468 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
469 CH3COHCH3+ acetone, protonated acetoneh+  
470 HOCH2CH2NH2 monoethanolamine mea  
471 CH3CHOHCH3 Isopropyl alcohol isoproh  
472 CH3OC2H5 Ethane, methoxy- etome  
473 C3H7SH 1-Propanethiol prsh  
474 CH3CHSHCH3 2-Propanethiol isoprsh  
475 CH3SCH2CH3 Ethane, (methylthio)- etsme  
476 H2OCH3OCH3 water dimethylether dimer h2och3och3  
477 Na2F2 Sodium Fluoride Dimer na2f2  
478 Na2Cl2 Disodium dichloride na2cl2  
479 C2F2 difluoroacetylene c2f2  
480 C2Cl2 dichloroacetylene c2cl2  
481 C2Cl2+ dichloroacetylene cation c2cl2+  
482 FNO2 Nitryl fluoride fno2  
483 FONO Nitrosyl hypofluorite fono  
484 ClNO2 Nitryl chloride clno2  
485 ClONO chlorine nitrite clono  
486 BrONO Bromine nitrite brono  
487 N2F2 (Z)-Difluorodiazene n2f2_z  
488 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
489 CCl2O Phosgene cl2co  
490 COBr2 Carbonic dibromide cobr2  
491 BClF2 Chlorodifluoroborane bclf2  
492 AlF2Cl Aluminum chloride difluoride alclf2  
493 ScF3 Scandium trifluoride ScF3  
494 AlFCl2 Aluminum dichloride fluoride alcl2f  
495 AlCl3 Aluminum trichloride alcl3  
496 BBr3 Boron tribromide bbr3  
497 AlBr3 Aluminum Bromide albr3  
498 ClO3 Chlorine trioxide clo3  
499 ClO3- chlorate anion clo3-  
500 BrO3- Bromate anion bro3-  
501 CF3 Trifluoromethyl radical cf3  
502 CF3- Trifluoromethyl anion cf3-  
503 CF3+ Trifluoromethyl cation cf3+  
504 SiF3 Silicon trifluoride radical sif3  
505 CCl3 Trichloromethyl radical ccl3  
506 CCl3- Trichloromethyl anion ccl3-  
507 CCl3+ Trichloromethyl cation ccl3+  
508 SiCl3 trichlorosilyl radical sicl3  
509 CBr3 tribromomethyl radical cbr3  
510 F2SO Thionyl Fluoride f2so  
511 ClOOCl Dichlorine dioxide cloocl  
512 FSSF Difluorodisulfane fssf  
513 S2F2 Thio-thionyl fluoride s2f2  
514 SOCl2 thionyl chloride socl2  
515 SeOCl2 selenium oxychloride seocl2  
516 PF3 Phosphorus trifluoride pf3  
517 AsF3 Arsenic trifluoride asf3  
518 PCl3 Phosphorus trichloride pcl3  
519 SbF3 Antimony Trifluoride sbf3  
520 AsCl3 Arsenous trichloride ascl3  
521 SbCl3 Antimony Trichloride sbcl3  
522 AsBr3 Arsenic tribromide asbr3  
523 NI3 Nitrogen triiodide ni3  
524 PI3 Phosphorus triiodide pi3  
525 ClSSCl Disulfur dichloride s2cl2  
526 ClF3 Chlorine trifluoride clf3  
527 BrF3 Bromine trifluoride brf3  
528 IF3 iodone trifluoride if3  
529 CHF2Cl difluorochloromethane chf2cl  
530 CHFCl2 fluorodichloromethane chfcl2  
531 CDCl3 trichloromethane-d cdcl3  
532 SiHCl3 Trichlorosilane sihcl3  
533 CHF2I difluoroiodomethane chf2i  
534 CHBr2F dibromofluoromethane chbr2f  
535 CHFClI fluorochloroiodomethane chfcli  
536 CHCl2I dichloroiodomethane chcl2i  
537 CHClBr2 Methane, dibromochloro- chclbr2  
538 CHBr3 bromoform chbr3  
539 CHI3 Iodoform chi3  
540 NF3H+ protonated nitrogen trifluoride nf3h+  
541 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
542 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
543 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
544 C2H2ClF 1-chloro-1-fluoroethylene c2h2clf  
545 CHFCHCl (E)-1-chloro-2-fluoroethene chfchcle  
546 CHFCHClz (Z)-1-Chloro-2-fluoroethene chfchclz  
547 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
548 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
549 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
550 C2H2Br2 1,1-dibromoethene c2h2br2  
551 CH2FCHO Fluoroacetaldehyde ch2fcho  
552 CH3COF Acetyl fluoride ch3cof  
553 CH2ClCHO chloroacetaldehyde ch2clcho  
554 CH3COCl Acetyl Chloride ch3cocl  
555 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- ch2fch2cl  
556 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
557 CH2ClCH2Cl Ethane, 1,2-dichloro- ch2clch2cl  
558 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
559 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
560 CH2BrCH2Br Ethane, 1,2-dibromo- ch2brch2br  
561 CH2CFCH3 2-fluoropropene 2fpro  
562 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
563 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
564 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
565 CH2FCH2OH 2-fluoroethanol ch2fch2oh  
566 CH2ClCH2OH 2-Chloroethanol ch2clch2oh  
567 CH2ClCH2OH2+ 2-chloroethanol, protonated ch2clch2oh2+  
568 CH2FCH2CH3 1-Fluoropropane prf1  
569 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
570 CH3CH2CH2Br n-propyl bromide prbr  
571 CH3CHBrCH3 i-propyl bromide iprbr  
572 C3H9O+ trimethyl oxonium cation c3h9o+  
573 C5H5 cyclopentadienyl radical c5h5  
574 C5H5- cylopentadienyl anion c5h5-  
575 C5H6 1,3-Cyclopentadiene c542927  
576 C5H6 1-Buten-3-yne, 2-methyl- c78808  
577 C5H6 3-Penten-1-yne, (E)- c2004695  
578 C5H6 3-Penten-1-yne, (Z)- c1574409  
579 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
580 C5H6 Cyclopropylacetylene c6746947  
581 C5H6 Propellane propellane  
582 C5H7 1,3-pentadienyl radical pdyl  
583 C5H7 cyclopentenyl radical cpyl  
584 C5H8 1,2-Butadiene, 3-methyl- c598254  
585 C5H8 1,2-Pentadiene c591957  
586 C5H8 1,3-Butadiene, 2-methyl- c78795  
587 C5H8 1,3-Pentadiene, (E)- c2004708  
588 C5H8 1,3-Pentadiene, (Z)- c1574410  
589 C5H8 1,4-Pentadiene c591935  
590 C5H8 1-pentyne a1pentyne  
591 C5H8 2,3-Pentadiene c591968  
592 C5H8 Cyclobutane, methylene- c1120565  
593 C5H8 Cyclopentene c142290  
594 C5H8 Ethenylcyclopropane c693867  
595 CH3CCCH2CH3 2-Pentyne 2pentyne  
596 C5H10 1-Butene, 2-methyl- c563462  
597 C5H10 2-Butene, 2-methyl- c513359  
598 C5H10 2-Pentene, (E)- c646048  
599 C5H10 2-Pentene, (Z)- c627203  
600 C5H10 Cyclopentane c287923  
601 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
602 CH2CHCH2CH2CH3 1-pentene pentene  
603 C5H11 2-Methylbut-2-yl radical c4348350  
604 C5H12 Butane, 2-methyl- buta2  
605 C5H12 Pentane pentane  
606 C5H12 Propane, 2,2-dimethyl- neopentane  
607 Si(CH3)4 tetramethylsilane tms  
608 N2O3 Dinitrogen trioxide n2o3  
609 C3H2N2 Malononitrile c3h2n2  
610 CH2N4 1H-Tetrazole 1htz  
611 C3H3N2 imidazolyl radical im  
612 C3H3N2- imidizolyl anion im-  
613 C2H3N3 1H-1,2,4-Triazole c288880  
614 C4H4N pyrrolide radical c4h4n  
615 C4H4N- pyrrolide anion c4h4n-  
616 C3H4N2 1H-Imidazole 1himidaz  
617 C3H4N2 1H-Pyrazole 1hpyraz  
618 C3H4N2 2H-Imidazole imid2h  
619 C4H5N (E)-2-Butenenitrile c627269  
620 C4H5N (Z)-2-Butenenitrile c1190767  
621 C4H5N 2H-pyrrole pyrrole2  
622 C4H5N 3H-pyrrole pyrrole3  
623 C4H5N Cyclopropanecarbonitrile c5500210  
624 C4H5N Pyrrole pyrrole  
625 CH2CHCH2CN Allylcyanide ch2chch2cn  
626 C4H6N+ pyrrole, alpha-protonated appyr  
627 C4H6N+ pyrrole, beta-protonated bppyr  
628 C4H6N+ pyrrole, protonated ppyr  
629 C3H6N2 3-Aminopropionitrile c151188  
630 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
631 CH3CH2CH2CN Butanenitrile c109740  
632 C5H8 Bicyclo[2.1.0]pentane c185944  
633 C5H8 Spiropentane c157404  
634 C4H9N Cyclobutylamine cbam  
635 C4H9N Pyrrolidine pyrrolidine  
636 C3H10N2 1,2-Diaminopropane diampr12  
637 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
638 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
639 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
640 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
641 NH(C2H5)2 diethylamine dea  
642 NC4H12+ tetramethyl ammonium cation nc4h12+  
643 C3O2+ Carbon suboxide cation c3o2+  
644 MgCO3 Magnesium Carbonate mgco3  
645 BeCO3 Beryllium Carbonate beco3  
646 CaCO3 Calcium Carbonate caco3  
647 ONONO Nitrosyl nitrite onono  
648 PO4--- phosphate po4---  
649 SO4-- sulfate so4--  
650 HOONO2 peroxy nitric acid hoono2  
651 HSO4- bisulfate anion hso4-  
652 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
653 CHOCOOH oxo acetic acid oaa  
654 CHOOCHO diformyl ether choocho  
655 H2SO4 Sulfuric acid h2so4  
656 H2SeO4 Selenic acid h2seo4  
657 C3H3NO Oxazole oxazole  
658 C3H3NS Thiazole thiazole  
659 CH3C(O)OO acetyl peroxy radical ch3coo2  
660 CH3NO3 Methyl nitrate ch3no3  
661 H3PO4 Phosphoric Acid h3po4  
662 C4H4O+ Furan cation furan+  
663 CH3COCCH 3-butyn-2-one c1423605  
664 C4H4S Thiophene furans  
665 C4H4Se selenophene c4h4se  
666 C3H4O2 β–Propiolactone beta  
667 C3H4O2 2-Propenoic acid propenoic2  
668 C3H4O2 Methyl glyoxal megly  
669 C3H4O2 propanedial propanedial  
670 C3H4O2 propenalol propenalol  
671 HOCHCCHOH allenediol aldiol  
672 C2H4O3 trioxolane124 triox  
673 HOCH2COOH Hydroxyacetic acid hac  
674 CH2CHCONH2 Acrylamide c79061  
675 CH3OCH2CN Methoxyacetonitrile c1738369  
676 CH5N3S Hydrazinecarbothioamide c79196  
677 H2NCH2COOH Glycine glycine  
678 CH3SO2NH2 methanesulfonamide ch3so2nh2  
679 C4H6O cis-2-butenal butenal2c  
680 C4H6O Cyclobutanone cbutone  
681 C4H6O Furan, 2,3-dihydro- furan23h  
682 C4H6O Furan, 2,5-dihydro- furan25h  
683 CH2CHOCHCH2 Vinyl ether vinylether  
684 CHOCHCHCH3 2-Butenal butenal2  
685 C4H6S Thiophene, 2,3-dihydro- thiop23h  
686 C4H6S Thiophene, 2,5-dihydro- thiop25h  
687 C2H6N2O Urea, methyl- c598505  
688 C3H6O2 1,3-Dioxolane dioxolane  
689 CH3CH2COOH Propanoic Acid propanoic  
690 CH3COOCH3 methyl acetate aame  
691 HCOOC2H5 Ethyl formate faee  
692 C2H6O2S Dimethyl sulfone c67710  
693 CH3SSSCH3 dimethyl trisulfide c2h6s3  
694 C3H7NO dimethylformamide dmf  
695 C3H7NO Propanamide propanam  
696 C2H3OC2H5 Ethene, ethoxy- c109922  
697 C4H8O Cyclobutanol c2919235  
698 C4H8O Furan, tetrahydro- thf  
699 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
700 CH3COCH2CH3 2-Butanone buta2one  
701 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
702 CHOCH2CH2CH3 Butanal butanal  
703 C4H8S Thiophene, tetrahydro- tht  
704 C3H8O2 1,3-Propanediol c504632  
705 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
706 C3H8O2 Methane, dimethoxy- c109875  
707 C3H8O2 Propylene glycol c57556  
708 C3H8S2 1,3-Propanedithiol c109808  
709 C4H10O 1-Butanol butanol1  
710 C4H10O 1-Propanol, 2-methyl- c78831  
711 C4H10O 2-Butanol, (.+/-.)- butanol2  
712 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
713 C4H10O Methyl propyl ether meopr  
714 C4H10O Propane, 2-methoxy- c598538  
715 C4H10O+ 1-Butanol cation butanol1+  
716 C(CH3)3SH 2-Propanethiol, 2-methyl- tbush  
717 C2H5SC2H5 Diethyl sulfide etset  
718 C4H9SH 1-Butanethiol bush  
719 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
720 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
721 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
722 FNO3 Fluorine nitrate fno3  
723 ClONO2 Chlorine nitrate clono2  
724 BrONO2 Bromine nitrate brono2  
725 TiCl4 Titanium tetrachloride ticl4  
726 ClO4- perchlorate anion clo4-  
727 BF4- tetrafluoroboron anion bf4-  
728 ClFO3 Perchloryl fluoride clfo3  
729 SO2F2 Sulfuryl fluoride so2f2  
730 SO2Cl2 Sulfuryl chloride so2cl2  
731 F3NO Nitrogen trifluoride oxide f3no  
732 F3PO Phosphoryl fluoride pf3o  
733 Cl3PO Phosphoryl chloride pcl3o  
734 CF4 Carbon tetrafluoride cf4  
735 SiF4 Silicon tetrafluoride sif4  
736 TiF4 Titanium tetrafluoride tif4  
737 CFCl3 Trichloromonofluoromethane cfcl3  
738 CCl4+ Carbon tetrachloride cation ccl4+  
739 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
740 SiCl4 Silane, tetrachloro- sicl4  
741 CBrCl2F bromodichlorofluoromethane cbrcl2f  
742 CF3I trifluoroiodomethane cf3i  
743 CBrCl3 Methane, bromotrichloro- cbrcl3  
744 CBr2F2 Methane, dibromodifluoro- cbr2f2  
745 GeCl4 Germanium Tetrachloride gecl4  
746 CBr2ClF dibromochlorofluoromethane cbr2clf  
747 CBr2Cl2 dibromodichloromethane cbr2cl2  
748 CCl3I trichloroiodomethane ccl3i  
749 CFBr3 fluorotribromomethane cfbr3  
750 CFClBrI fluorochlorobromoiodomethane cfclbri  
751 CBr3Cl tribromochloromethane cbr3cl  
752 CF2I2 difluorodiiodomethane cf2i2  
753 CBr4 Carbon tetrabromide cbr4  
754 CCl2I2 dichlorodiiodomethane ccl2i2  
755 SiBr4 Silicon tetrabromide sibr4  
756 CBr3I tribromoiododmethane cbr3i  
757 GeBr4 Germanium tetrabromide gebr4  
758 CI4 tetraiodomethane ci4  
759 SiI4 silicon tetraiodide sii4  
760 ClOF3 Chlorine trifluoride oxide clof3  
761 SeF4 Selenium tetrafluoride sef4  
762 SCl4 Sulfur tetrachloride scl4  
763 C2HF3 Trifluoroethylene c2hf3  
764 C2HF3+ Trifluoroethylene cation c2hf3+  
765 CHClCCl2 Trichloroethylene chclccl2  
766 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
767 HClO4 perchloric acid hclo4  
768 HSO3F Fluorosulfonic acid hso3f  
769 CF3OH trifluoromethanol cf3oh  
770 CHClCCHCl 1,3-dichloroallene chclcchcl  
771 CHCl2CHO dichloroacetaldehyde chcl2cho  
772 PF3CH2 phosphorane, trifluoromethylene- pf3ch2  
773 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
774 CHF2CH2F Ethane, 1,1,2-trifluoro ch2fchf2  
775 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
776 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
777 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
778 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
779 SiCl3CH3 methyltrichlorosilane sicl3ch3  
780 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
781 NH3BCl3 Amminetrichloroboron nh3bcl3  
782 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
783 CH2CClCHCH2 1,3-Butadiene, 2-chloro- c4h5cl  
784 C3H5ClO Oxirane, (chloromethyl)- c106898  
785 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
786 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
787 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
788 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
789 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
790 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
791 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
792 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
793 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
794 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
795 CH2ClCHCHCH3 2-Butene, 1-chloro- bute2cl1  
796 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
797 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
798 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
799 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
800 C4H9F 1-fluorobutane butaf1  
801 CH3CHFCH2CH3 2-fluorobutane butaf2  
802 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
803 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
804 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
805 XeF4 Xenon tetrafluoride xef4  
806 CF3PH2 phosphine, (trifluoromethyl)- cf3ph2  
807 NH3BF3 Amminetrifluoroboron nh3bf3  
808 C6H2 hexatriyne c6h2  
809 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
810 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
811 C6H4 Benzyne benzyne  
812 C6H5 phenyl phenyl  
813 C6H5- phenyl anion phenyl-  
814 C6H6 Prismane prismane  
815 C6H6 1,2,4,5-Hexatetraene ht1245  
816 C6H6 2,4-Hexadiyne hexadiyne  
817 C6H6 3,4-Dimethylenecyclobutene cb34m  
818 C6H6 Benzvalene bv  
819 C6H6 Dewar Benzene dewar  
820 C6H6 Hexa-1,5-diene-3-yne hdy153  
821 C6H6 Trimethylenecycopropane tmcp  
822 C6H6+ Benzene cation c6h6+  
823 C6H7+ benzene, protonated c6h7+  
824 C6H8 (E)-hexa-1,3,5-triene c821078  
825 C6H8 (E)-hexa-2,3,4-triene c59660650  
826 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
827 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
828 C6H8 1,3-Cyclohexadiene cyhexadiene13  
829 C6H8 1,4-Cyclohexadiene cyhexadiene14  
830 C6H8 3-Methylenecyclopentene c930267  
831 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
832 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
833 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
834 C6H10 1,3-Hexadiene, (E)- hexdi13e  
835 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
836 C6H10 1,4-Hexadiene, (E)- hexdi14t  
837 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
838 C6H10 1,5-Hexadiene c592427  
839 C6H10 1-Butyne, 3,3-dimethyl- c917920  
840 C6H10 1-Hexyne hexyne1  
841 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
842 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
843 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
844 C6H10 2-Hexyne c764352  
845 C6H10 3-Hexyne hexyne3  
846 C6H10 cyclohexene cyclohexene  
847 C6H10 Cyclopentene, 1-methyl- c693890  
848 C6H10 Cyclopentene, 3-methyl- c1120623  
849 C6H10 Cyclopentene, 4-methyl- c1759815  
850 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
851 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
852 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
853 C6H12 (E)-2-Hexene e2hexene  
854 C6H12 (E)-3-methylpent-2-ene c616126  
855 C6H12 (E)-hex-3-ene e3hexene  
856 C6H12 (Z)-3-methylpent-2-ene c922623  
857 C6H12 (Z)-hex-2-ene z2hexene  
858 C6H12 (Z)-hex-3-ene z3hexene  
859 C6H12 2,3-dimethylbut-1-ene c563780  
860 C6H12 2,3-dimethyl-but-2-ene tmeet  
861 C6H12 3-methylenepentane c760214  
862 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
863 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
864 C6H12 Cyclohexane cyclohexane  
865 C6H12 Cyclopentane, methyl- c96377  
866 C6H12 Ethylcyclobutane c4806615  
867 C6H12 hex-1-ene hexene1  
868 C6H14 Butane, 2,2-dimethyl- buta22  
869 C6H14 Butane, 2,3-dimethyl- buta23  
870 C6H14 Hexane hexane  
871 C6H14 Pentane, 2-methyl- penta2  
872 C6H14 Pentane, 3-methyl- penta3  
873 C4N2 2-Butynedinitrile c4n2  
874 N3P3 1,3,5,2,4,6-Triazatriphosphorine n3p3  
875 C4H2N2 Fumaronitrile c4h2n2  
876 C2H2N4 sym-tetrazine ttz  
877 C3H3N3 1,3,5-Triazine triazine135  
878 CH3N5 5-Aminotetrazole c4418615  
879 C4H4N2 1,3-Diazine diazine13  
880 C4H4N2 Pyrazine pyrazine  
881 C4H4N2 Pyridazine pyridazine  
882 C4H4N2 Succinonitrile c110612  
883 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
884 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
885 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
886 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
887 C5H5N E-2,4-pentadienenitrile bdcn  
888 C5H5N Pyridine pyridine  
889 B3N3H6 borazine borazine  
890 C6H6 Fulvene fulvene  
891 C5H6N+ Pyridinium c5h6n  
892 C4H6N2 1H-Imidazole, 2-methyl- c693981  
893 C5H7N (E)-2-Pentenenitrile c26294984  
894 C5H7N (E)-3-Pentenenitrile c16529661  
895 C5H7N (Z)-2-Pentenenitrile c25899507  
896 C5H7N 1H-Pyrrole, 1-methyl- c96548  
897 C5H7N Cyclobutanecarbonitrile c4426113  
898 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
899 C5H9N Butanenitrile, 2-methyl- c18936179  
900 C5H9N Pentanenitrile c110598  
901 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
902 C6H10 Bicyclo[3.1.0]hexane c285585  
903 C5H11N Cyclopentanamine cypentam  
904 C5H11N Piperidine piper  
905 C4H12N2 1,2-Butanediamine c4426486  
906 C4H12N2 2-Methyl-1,2-propanediamine c811938  
907 Li2CO3 Lithium Carbonate li2co3  
908 Na2CO3 Sodium Carbonate na2co3  
909 C2O4-- oxalate anion c2o4  
910 MgSO4 Magnesium Sulfate mgso4  
911 N2O4 Dinitrogen tetroxide n2o4  
912 C2H2O4 Oxalic Acid oxalic  
913 C2H3NO3 Oxamic acid oxamic  
914 C4H4O2 2(5H)-Furanone furanone  
915 C4H4O2 2-Oxetanone, 4-methylene- c674828  
916 C2H4N2O2 Oxalamide oxalamide  
917 C2H4N2S2 Ethanedithioamide c79403  
918 C2H4CO3 Ethylene carbonate etco3  
919 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
920 C3H4S3 1,3-Dithiolane-2-thione c822388  
921 C4H5NO 3-Methylisoxazole isox3m  
922 C4H5NO Isoxazole, 5-methyl- c5765446  
923 C4H5NS 4-Methylthiazole c693958  
924 C2H5NO3 Nitric acid, ethyl ester c625581  
925 C5H6O 2-methylfuran furan2m  
926 C5H6O 3-Methylfuran furan3m  
927 C5H6O Pentadienal pdal  
928 C5H6S Thiophene, 2-methyl- c554143  
929 C5H6S Thiophene, 3-methyl- c616444  
930 C4H6O2 2,3-Butanedione c431038  
931 C4H6O2 2-Propenoic acid, methyl ester c96333  
932 C4H6O2 Crotonic Acid crot  
933 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
934 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
935 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
936 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
937 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
938 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
939 C4H6OS Vinyl sulfoxide c1115157  
940 CH6N4S Carbonothioic dihydrazide thiacarb  
941 C2H6N2O2 (E)-Azodioxymethane c37765154  
942 C2H6N2O2 Dimethylnitroamine c4164287  
943 C3H6S3 1,3,5-Trithiane c3h6s3  
944 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
945 C2H6O3S Sulfurous acid, dimethyl ester c616422  
946 C4H7NO 2-Pyrrolidinone c616455  
947 C4H7NO Ethoxyacetonitrile etoaccn  
948 C4H7NO Methacrylamide c79390  
949 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
950 HCONH2CN2H4 formamide aminomethanimine dimer d13  
951 C3H7ONO Propyl nitrite prono  
952 CH3CH(CH3)ONO Isopropyl nitrite c541424  
953 CH3CH(NH2)COOH Alanine alanine  
954 CH3NHCH2COOH Sarcosine sarcosine  
955 NH2CH2CH2COOH β–alanine betaalanine  
956 NH2COOC2H5 Urethane urethane  
957 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
958 C5H8O Cyclopentanone c120923  
959 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
960 C5H8O Methyl cyclopropyl ketone c765435  
961 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
962 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- c96311  
963 NH2CONHC2H5 Urea, ethyl- c625525  
964 C4H8O2 1,3-Dioxane dioxan13  
965 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
966 C4H8O2 1,4-Dioxane dioxan14  
967 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
968 C4H8OS s-Ethyl thioacetate c625605  
969 C3H8O3 1,2,3-Propanetriol glycerin  
970 C3H8O2S (Methylsulfonyl)ethane c594434  
971 C4H9NO Butanamide c541355  
972 C4H9NO Propanamide, 2-methyl- c563837  
973 C5H10O 2-Butanone, 3-methyl- c563804  
974 C5H10O 2H-Pyran, tetrahydro- c142687  
975 C5H10O 2-methylbutyraldehyde 2meba  
976 C5H10O 2-Pentanone mpk  
977 C5H10O 3-Pentanone dek  
978 C5H10O Cyclopentanol c96413  
979 C5H10O Oxetane, 3,3-dimethyl- c6921353  
980 C5H10O Pentanal pal  
981 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
982 C5H10S 3-Ethylthio-1-propene c5296628  
983 C5H10S Cyclopentanethiol c1679078  
984 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
985 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
986 C4H10O2 1,1-Dimethoxyethane c534156  
987 C4H10O2 1,3-Butanediol budiol13  
988 C4H10O2 1,4-Butanediol budiol14  
989 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
990 C4H10OS Diethyl sulfoxide c70291  
991 C4H10S2 1,4-Butanedithiol budisl14  
992 C4H11NO Diethylhydroxylamine c3710847  
993 C5H12O 1-Butanol, 2-methyl- c137326  
994 C5H12O 1-Butanol, 3-methyl- c123513  
995 C5H12O 1-Pentanol pentanol1  
996 C5H12O 2-Butanol, 3-methyl- c598754  
997 C5H12O 2-Pentanol peol2  
998 C5H12O 3-Pentanol pentan3ol  
999 C5H12O Butane, 1-methoxy- meobu  
1000 C5H12O Propane, 1-ethoxy- proet  
1001 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
1002 C5H12S 1-Butanethiol, 2-methyl- c1878188  
1003 C5H12S 1-Butanethiol, 3-methyl- c541311  
1004 C5H12S 1-Pentanethiol c110667  
1005 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
1006 C5H12S 2-Butanethiol, 2-methyl- c1679090  
1007 C5H12S 2-Butanethiol, 3-methyl- c2084186  
1008 C5H12S Butane, 1-(methylthio)- c628295  
1009 C5H12S Ethyl propyl sulfide c4110503  
1010 C5H12S Propane, 2-(ethylthio)- c5145993  
1011 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
1012 C4F2 difluorobutadiyne c4f2  
1013 ClCOClCO Oxalyl chloride oxcl  
1014 CF3CN Acetonitrile, trifluoro- cf3cn  
1015 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
1016 B2F4 Diboron tetrafluoride b2f4  
1017 B2Cl4 Diboron tetrachloride b2cl4  
1018 C2F4 Tetrafluoroethylene c2f4  
1019 C2F4+ Tetrafluoroethylene cation c2f4+  
1020 C2ClF3 Ethene, chlorotrifluoro- c2f3cl  
1021 CF2CCl2 difluorodichloroethylene cf2ccl2  
1022 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene cfclcclf  
1023 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene cfclcfcl  
1024 C2FCl3 fluorotrichloroethene c2fcl3  
1025 C2Cl4 Tetrachloroethylene c2cl4  
1026 C2Br4 tetrabromoethene c2br4  
1027 CF3OF Trifluoromethylhypofluorite cf3of  
1028 SiF5- silicon pentafluoride anion sif5-  
1029 SOF4 Sulfur tetrafluoride oxide sof4  
1030 AsF5 Arsenic pentafluoride asf5  
1031 PCl5 Phosphorus pentachloride pcl5  
1032 SF5 Sulfur pentafluoride sf5  
1033 SF5+ pentafluoro sulfur cation sf5+  
1034 SbCl5 Antimony pentachloride sbcl5  
1035 BrF5 bromine pentafluoride brf5  
1036 ClF5 chlorinepentafluoride clf5  
1037 IF5 pentafluoroiodine if5  
1038 CF3CHO trifluoroacetaldehyde cf3cho  
1039 CCl3CHO trichloroacetaldehyde ccl3cho  
1040 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- chfclchclf  
1041 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1042 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1043 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1044 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR chfclchfcl  
1045 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
1046 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- chcl2chcl2  
1047 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane c2h2cl2f2  
1048 CF3COOH trifluoroacetic acid cf3cooh  
1049 C4H3ClO Furan, 2-chloro fur2cl  
1050 C4H3ClO Furan,3-chloro fur3cl  
1051 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1052 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1053 C4H8Cl2 1,4-Dichlorobutane c110565  
1054 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1055 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1056 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1057 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1058 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1059 C5H11Cl Pentane, 1-chloro- pencl1  
1060 C4H8O2 Butanoic acid bua  
1061 C6H5CH2 benzyl radical benzyl  
1062 C7H7 cycloheptatrienyl radical c7h7  
1063 C7H7+ cycloheptatrienyl cation c7h7+  
1064 C6H5CH3 toluene toluene  
1065 C7H8 cycloheptatriene cht  
1066 C7H8 Norbornadiene norbor  
1067 C7H8 Quadricyclane qucy  
1068 C7H12 Norbornane nor  
1069 C7H14 cycloheptane c7h14  
1070 C7H16 2-methylhexane 2mhex  
1071 C7H16 3-methylhexane hex3m  
1072 C7H16 heptane heptane  
1073 CH(CN)3 tricyanomethane mecn3  
1074 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
1075 C6H7N 2-Methylpyridine mp  
1076 C6H5NH2 aniline aniline  
1077 C6H13N 2-Methylpiperidine pip2m  
1078 C6H13N cyclohexanamine cham  
1079 C6H15N triethylamine tea  
1080 N2O5 Dinitrogen pentoxide n2o5  
1081 C4H2O3 Maleic Anhydride malan  
1082 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1083 C6H5O phenoxy radical phenoxy  
1084 C5H5NO 2(1H)-Pyridinone c72762006  
1085 C5H5NO 2(3H)-Pyridinone c9000048  
1086 C5H5NO 2(5H)-Pyridinone c9000037  
1087 C5H5NO 2-Pyridinol c109104  
1088 C5H5NO 3(2H)-Pyridinone c9000004  
1089 C5H5NO 3(4H)-Pyridinone c9000026  
1090 C5H5NO 3(6H)-Pyridinone c9000015  
1091 C5H5NO 3-Pyridinol c109002  
1092 C5H5NO 4(1H)-Pryidinone c9000060  
1093 C5H5NO 4(3H)-Pryidinone c9000059  
1094 C5H5NO 4-Pyridinol c626642  
1095 C6H5OH phenol phenol  
1096 C6H6O 2,4-Cyclohexadienone c24599573  
1097 C6H6O 2,5-Cyclohexadienone c5664335  
1098 C6H5SH Benzenethiol phsh  
1099 HO2CCHNH2CH2OH Serine serine  
1100 C5H8O2 Acetylacetone acac  
1101 C4H8O2S Sulfolane sulfolane  
1102 C7H10 Norbornene norbornene  
1103 CH(C2H3)3 trivinyl methane tvm  
1104 C6H10O cyclohexanone chexo  
1105 C6H12O hexanal c6h12o  
1106 C3H7OC3H7 di-n-propyl ether propr  
1107 F2CCCF2 tetrafluoroallene pfa  
1108 CF3COO- trifluoro acetate anion cf3coo-  
1109 CF3COF trifluoroacetyl fluoride cf3cof  
1110 CF3COCl trifluoroacetyl chloride cf3cocl  
1111 PF6 Hexafluorophosphate neutral pf6  
1112 PF6- Hexafluorophosphate ion pf6-  
1113 SeF6 Selenium hexafluoride sef6  
1114 SF5Cl sulfur chloropentafluoride sf5cl  
1115 CF3CHF2 pentafluoroethane cf3chf2  
1116 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1117 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1118 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1119 CCl3CHCl2 pentachloroethane ccl3chcl2  
1120 C6H5F Fluorobenzene bzf  
1121 C6H5Cl chlorobenzene bzcl  
1122 C6H5Br bromobenzene bzbr  
1123 C8H6 Calicene calicene  
1124 C6H5CCH phenylacetylene phac  
1125 C8H6 benzocyclobutadiene bcbd  
1126 C8H6 Pentalene pentalene  
1127 C6H5CHCH2 Styrene styrene  
1128 C8H8 cyclooctatetraene cot  
1129 C6H5CH2CH3 Ethylbenzene etbz  
1130 CH3C6H4CH3 meta-xylene mxylene  
1131 CH3C6H4CH3 paraxylene pxylene  
1132 C8H14 Bicyclo[2.2.2]octane bico222  
1133 C8H16 cyclooctane cyclooct  
1134 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1135 C8H18 Octane c8h18  
1136 C6H5CN phenyl cyanide phcn  
1137 C4O4-- squarate dianion c4o4--  
1138 S4N4 Tetrasulfur tetranitride s4n4  
1139 S8 Octasulfur s8  
1140 C6H4O2 parabenzoquinone pbq  
1141 C4H4N2O2 Uracil uracil  
1142 C6H5OCH3 Anisole anisole  
1143 C5H9NO2 Proline proline  
1144 C6H12O2 Methyl pivalate c598981  
1145 C6H12O2 Hexanoic acid hexa  
1146 C4F4 tetrafluorcyclobutadiene c4f4  
1147 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
1148 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1149 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1150 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1151 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1152 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1153 C2F6 hexafluoroethane c2f6  
1154 C2Cl6 hexachloroethane c2cl6  
1155 IF7 Iodine heptafluoride if7  
1156 C6H4F2 metadifluorobenzene mdfb  
1157 C6H4F2 orthodifluorobenzene odfb  
1158 C6H4F2 1,4-difluorobenzene pdfb  
1159 C6H4Cl2 1,2-dichlorobenzene dcb12  
1160 C6H4Cl2 1,3-dichlorobenzene dcb13  
1161 C6H4Cl2 1,4-dichlorobenzene dcb14  
1162 C6H5NO nitrosobenzene bzno  
1163 C9H8 Indene indene  
1164 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1165 C9H12 n-propyl benzene prbz  
1166 C9H20 Nonane nonane  
1167 C(CN)4 tetracyanomethane c5n4  
1168 C5H4N4 purine purine  
1169 C8H7N Indole indole  
1170 C3H3N3O3 cyanuric acid cyanuric  
1171 C6H5NO2 Nitrobenzene c6h5no2  
1172 C6H5COOH benzoic acid benzo  
1173 CH3COC6H5 acetophenone acph  
1174 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1175 C3F6 hexafluoropropene c3f6  
1176 C6H3F3 Benzene trifluoride 123 bzf3a  
1177 C8H18O 1-Octanol octanol  
1178 C10H8 Azulene azu  
1179 C10H8 naphthalene naph  
1180 C10H10 bullvalene bullv  
1181 C10H16 adamantane adamantane  
1182 C6N4 Tetracyanoethylene tcne  
1183 C6N4- tetracyanoethylene anion tcne-  
1184 C10H22 Decane decane  
1185 C4F6 perfluorobutadiene c4f6  
1186 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1187 C3F8 perfluoropropane c3f8  
1188 Fe(CO)5 Iron pentacarbonyl ipc  
1189 Fe(C5H5)2 ferrocene fecp2  
1190 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1191 C12H8 Acenaphthylene acenaph  
1192 C12H8 biphenylene biph  
1193 C12H10 biphenyl biphenyl  
1194 C12H10 Heptalene heptalene  
1195 C6H12O6 Inositol inositol  
1196 C6F6 hexafluorobenzene c6f6  
1197 S2F10 disulphur decafluoride s2f10  
1198 C14H10 Anthracene anth  
1199 C14H10 Phenanthrene phenanthrene  
1200 C14H14 Bibenzyl bibenzyl  
1201 C12H10N2 azobenzene azobenzene  
1202 C6H5COC6H5 benzophenone benzophenone  
1203 C16H10 Pyrene pyrene  
1204 C18H12 Tetracene tetracene  
1205 C19H16 Triphenylmethane tpm  
1206 C24H12 Coronene coronene  
1207 C60 Buckminsterfullerene c60