return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Info on Results > Calculations Done > Method and basis set

List of which calculations are completed at MP2=FULL /aug-cc-pVDZ

Jump to calculations not yet done
count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 He Helium atom 1SKh
11 He Helium atom   
12 He+ Helium atom cation 2SKh
13 HeH+ Helium hydride cation 1ΣC∞v
14 He2+ helium diatomic cation 2ΣuD∞h
15 Li Lithium atom 2SKh
16 Li- Lithium atom anion 1SKh
17 Li+ Lithium atom cation 1SKh
18 Na Sodium atom 2SKh
19 Na- Sodium atom anion 1SKh
20 Na+ Sodium atom cation 1SKh
21 LiH Lithium Hydride 1ΣC∞v
22 LiH- lithium hydride anion 2ΣC∞v
23 LiH+ lithium hydride cation 2ΣC∞v
24 NaH sodium hydride 1ΣC∞v
25 NaH+ sodium hydride cation 2ΣC∞v
26 Be Beryllium atom 1SKh
27 Be- Beryllium atom anion 2PKh
28 Be+ Beryllium atom cation 2SKh
29 Mg Magnesium atom 1SKh
30 Mg- Magnesium atom anion 2PKh
31 Mg+ Magnesium atom cation 2SKh
32 BeH beryllium monohydride 2ΣC∞v
33 BeH- berylium monohydride anion 1ΣC∞v
34 BeH+ beryllium monohydride cation 1ΣC∞v
35 MgH magnesium monohydride 2ΣC∞v
36 TiH Titanium monohydride 4ΦC∞v
37 ZnH+ Zinc, protonated   
38 BeH2 beryllium dihydride 1ΣgD∞h
39 BeH2+ Beryllium dihydride cation 2ΣC∞v
40 BeH2+ Beryllium dihydride cation 2ΣuD∞h
41 BeH2+ Beryllium dihydride cation   
42 MgH2 magnesium dihydride 1ΣgD∞h
43 B Boron atom 2PKh
44 B Boron atom 4PKh
45 B- Boron atom anion 3PKh
46 B+ Boron atom cation 1SKh
47 Al Aluminum atom 2PKh
48 Al- Aluminum atom anion 3PKh
49 Al+ Aluminum atom cation 1SKh
50 Sc Scandium atom 2DKh
51 Sc+ Scandium cation 3DKh
52 Ga Gallium atom 2P 
53 Ga- Gallium atom anion 3POh
54 Ga+ Gallium atom cation 1S 
55 BH Boron monohydride 1ΣC∞v
56 BH Boron monohydride 3ΠC∞v
57 BH- boron monohydride anion 2ΠC∞v
58 BH- boron monohydride anion 4ΣC∞v
59 AlH aluminum monohydride 1ΣC∞v
60 ScH Scandium monohydride 1ΣC∞v
61 ScH+ Scandium monohydride cation 2ΣC∞v
62 GaH Gallium monohydride 1ΣC∞v
63 GaH+ Gallium monohydride cation 2ΣC∞v
64 BH2 boron dihydride 2A1C2v
65 BH2- boron dihydride anion 3B1C2v
66 BH2- boron dihydride anion 1A1C2v
67 BH2+ Boron dihydride cation 1ΣgD∞h
68 AlH2 aluminum dihydride 2A1C2v
69 BH3 boron trihydride 1A1'D3h
70 BH3+ boron trihydride cation 2B2C2v
71 BH3+ boron trihydride cation  C2v
72 AlH3 aluminum trihydride 1A1'D3h
73 AlH3- aluminum trihydride anion  C3v
74 AlH3+ aluminum trihydride cation 2A1C2v
75 ScH3 Scandium trihydride 1A1'D3h
76 ScH3 Scandium trihydride 1A1C3v
77 GaH3 Gallium trihydride 1A1'D3h
78 BH4 borohydride 2B2C2v
79 BH4- borohydride anion 1A1Td
80 C Carbon atom 3P0Kh
81 C Carbon atom 3P1Kh
82 C- Carbon atom anion 4SKh
83 C- Carbon atom anion 2DKh
84 C+ Carbon atom cation 2PKh
85 Si Silicon atom 3PKh
86 Si Silicon atom 1SKh
87 Si- Silicon atom anion 4SKh
88 Si+ Silicon atom cation 2PKh
89 Ge Germanium atom 3PKh
90 Ge- Germanium anion 4SKh
91 Ge+ Germanium cation 2PKh
92 CH Methylidyne 2Π1/2C∞v
93 CH- methylidyne anion 3ΣC∞v
94 CH+ Methylidyne cation 1ΣC∞v
95 SiH Silylidyne 2ΠC∞v
96 SiH- silicon monohydride anion 3ΣC∞v
97 SiH+ silicon monohydride cation 1ΣC∞v
98 GeH germylidene 2ΠC∞v
99 GeH+ Germaniun monohyrdide cation 1ΣC∞v
100 CH2 Methylene 3B1C2v
101 CH2 Methylene 3ΣGD∞h
102 CH2 Methylene 1A1C2v
103 CH2- methylene anion 2B1C2v
104 CH2+ methylene cation 2A1C2v
105 CH2+ methylene cation 2ΠD∞h
106 SiH2 silicon dihydride 1A1C2v
107 SiH2 silicon dihydride 3B1C2v
108 GeH2 germylene 1A1C2v
109 GeH2- germylene anion 2B1C2v
110 CH3 Methyl radical 2A1D3h
111 CH3- methyl anion 1A1C3v
112 CH3+ methyl cation 1A1'D3h
113 SiH3 Silyl radical 2A1C3v
114 SiH3+ Silyl cation 1A1'D3h
115 GeH3 Germyl radical 2A1C3v
116 GeH3+ germyl cation 1A1'D3h
117 CD4 methane-d4 1A1Td
118 CH2D2 methane-d2 1A1C2v
119 CH3D methane-d 1A1C3v
120 CH4 Methane 1A1Td
121 CH4- Methane anion 2A1Td
122 CH4- Methane anion 2A1C3v
123 CHD3 methane-d3 1A1C3v
124 SiH2D2 silane-d2   
125 SiH4 Silane 1A1Td
126 GeH4 Germane 1A1Td
127 SiH5+ Silane, protonated   
128 N Nitrogen atom 4SKh
129 N- Nitrogen atom anion 3SKh
130 N+ Nitrogen atom cation 3PKh
131 P Phosphorus atom 4SKh
132 P- Phosphorus atom anion 3PKh
133 P+ Phosphorus atom cation 3PKh
134 V Vanadium atom 4FKh
135 V+ Vanadium atom cation 5DKh
136 As Arsenic atomic 4SKh
137 As- Arsenic anion 3PKh
138 As+ Arsenic cation 3PKh
139 NH Imidogen 3Σ-C∞v
140 NH Imidogen 1Σ+C∞v
141 NH- Imidogen anion 2ΠC∞v
142 NH+ imidogen cation 2ΠC∞v
143 PH phosphorus monohydride 3Σ-C∞v
144 PH phosphorus monohydride 1ΔC∞v
145 AsH Arsenic monohydride 3ΣC∞v
146 AsH Arsenic monohydride 1ΣC∞v
147 AsH+ Arsenic monohydride cation 2ΠC∞v
148 ND2 Amidogen-d2 2B1C2v
149 NH2 Amino radical 2B1C2v
150 NH2+ Amino cation 3B1C2v
151 NH2+ Amino cation 1A1C2v
152 PH2 Phosphino radical 2B1C2v
153 AsH2 Arsenic dihydride 2A1C2v
154 AsH2+ Arsenic dihydride cation 1A1C2v
155 ND3 Ammonia-d3 1A1C3v
156 NH3 Ammonia 1A1C3v
157 NH3- Ammonia anion 2A1C3v
158 NH3+ ammonia cation 2A2"D3h
159 PH3 Phosphine 1A1C3v
160 PH3+ Phosphine cation 2A1C3v
161 AsH3 Arsine 1A1C3v
162 AsH3+ Arsine cation 2A1C3v
163 AsH4+ Arsonium   
164 NH4 Ammonium radical   
165 NH4+ ammonium cation 1A1Td
166 PH4 Phosphoranyl radical   
167 PH4+ phosphonium cation   
168 O Oxygen atom 3SKh
169 O- Oxygen atom anion 2PKh
170 O+ Oxygen atom cation 4SKh
171 S Sulfur atom 3PKh
172 S Sulfur atom   
173 S- Sulfur atom anion 2PKh
174 S+ Sulfur atom cation 4SKh
175 Se Selenium atom 3PKh
176 Se- Selenium atom anion 2PKh
177 Se+ Selenium atom cation 4SKh
178 DO Hydroxyl-d 2ΠC∞v
179 OH Hydroxyl radical 2ΠC∞v
180 OH- hydroxide anion 1ΣC∞v
181 OH+ hydoxyl cation 3ΣC∞v
182 OH+ hydoxyl cation 1ΣC∞v
183 DS Mercapto-d 2ΠC∞v
184 HS Mercapto radical 2ΠC∞v
185 HS- mercapto anion 1ΣC∞v
186 HS+ sulfur monohydride cation 3ΣC∞v
187 CrH Chromium hydride 6ΣC∞v
188 CrH+ Chromium hydride cation 5ΣC∞v
189 HSe Selenium monohydride 2ΠC∞v
190 HSe- selenium monohydride anion 1ΣC∞v
191 HSe+ selenium monohydride cation 3ΣC∞v
192 HSe+ selenium monohydride cation 1ΣC∞v
193 D2O Deuterium oxide 1A1C2v
194 H2O Water 1A1C2v
195 H2O- water anion 2A1C2v
196 H2O- water anion 2A'Cs
197 H2O+ water cation 2B1C2v
198 HDO Water-d1 1A1C2v
199 D2S Hydrogen sulfide-d2 1A1C2v
200 H2S Hydrogen sulfide 1A1C2v
201 H2S- Hydrogen sulfide anion 2A'Cs
202 H2S+ Hydrogen sulfide cation 2B1C2v
203 H2Se Hydrogen selenide 1A1C2v
204 H2Se+ Hydrogen selenide cation 2B1C2v
205 H3O+ hydronium cation 1A1C3v
206 H3S+ Sulfonium cation 1A1C3v
207 H3Se+ Hydrogen Selenide, protonated 1A1C3v
208 F Fluorine atom 2PKh
209 F- Fluorine atom anion 1SKh
210 F+ Fluorine atom cation 3SKh
211 F+ Fluorine atom cation 1DKh
212 Cl Chlorine atom 2PKh
213 Cl- Chlorine atom anion 1SKh
214 Cl+ Chlorine atom cation 3PKh
215 Cl+ Chlorine atom cation 1DKh
216 Br Bromine atom 2PKh
217 Br- Bromine atom anion 1SKh
218 Br+ Bromine atom cation 3PKh
219 DF Hydrofluoric acid-d 1ΣC∞v
220 HF Hydrogen fluoride 1ΣC∞v
221 HF- hydrogen fluoride anion 2ΣC∞v
222 HF+ hydrogen fluoride cation 2ΠC∞v
223 DCl Hydrochloric acid-d 1ΣC∞v
224 HCl Hydrogen chloride 1ΣC∞v
225 HCl- hydrogen chloride anion 2ΣC∞v
226 HCl+ hydrogen chloride cation 2ΠC∞v
227 HBr hydrogen bromide 1ΣC∞v
228 HBr- hydrogen bromide anion 2ΣC∞v
229 HBr+ hydrogen bromide cation 2ΠC∞v
230 H2Cl+ dihydrogen monochloride cation 1A1C2v
231 H2Br+ protonated hydrogen bromide 2A1C2v
232 Ne Neon atom 1SKh
233 Ne Neon atom   
234 Ne- Neon atom anion 2SKh
235 Ne+ Neon atom cation 2PKh
236 Ar Argon atom 1SKh
237 Ar- Argon atom anion 2SKh
238 Ar+ Argon atom cation 2PKh
239 Kr Krypton atom 1SKh
240 Kr+ Krypton cation 2PKh
241 HeLi+ Helium Lithium cation   
242 NeH neon hydrogen 2ΣC∞v
243 NeH+ neon hydrogen cation 1ΣC∞v
244 ArH+ Argon hydride cation 1ΣC∞v
245 KrH+ Protonated Krypton 1ΣC∞v
246 H2Ar H2 Ar dimer 1ΣC∞v
247 Li2 Lithium diatomic 1ΣgD∞v
248 NaLi lithium sodium 1ΣC∞v
249 Na2 Sodium diatomic 1ΣgD∞h
250 Na2- sodium diatomic anion 2ΣuD∞h
251 Na2+ sodium diatomic cation 2ΣgD∞h
252 LiBe Lithium Beryllium 2ΣC∞v
253 LiMg Lithium magnesium 2ΣC∞v
254 NaBe Sodium Beryllium 2ΣC∞v
255 NaMg Sodium Magnesium 2ΣC∞v
256 Be2 Beryllium diatomic 1ΣgD∞h
257 Be2 Beryllium diatomic 3ΠgD∞h
258 Be2+ Beryllium diatomic cation 2ΣuD∞h
259 BeMg Beryllium Magnesium 1ΣC∞v
260 Mg2 Magnesium diatomic 1ΣgD∞h
261 LiB Lithium boride 3ΠC∞v
262 LiAl Lithium Aluminum   
263 NaAl Sodium aluminum 1ΣC∞v
264 BeB Beryllium monoboride 2ΠC∞v
265 B2 Boron diatomic 3ΣgD∞h
266 B2 Boron diatomic 1ΣgD∞h
267 B2 Boron diatomic 5ΣuD∞h
268 B2+ Boron diatomic cation 2ΠD∞h
269 BAl Boron Aluminum 3ΣC∞v
270 Al2 Aluminum diatomic 3ΣgD∞h
271 Al2 Aluminum diatomic 1ΣgD∞h
272 BGa Boron Gallium 3ΣC∞v
273 AlGa Aluminum Gallium 3ΣC∞v
274 AlGa Aluminum Gallium 1ΣC∞v
275 Ga2 Gallium diatomic 3Piu 
276 HBBH Diborane(2) 3ΣGD∞h
277 LiBH4 Lithium borohydride 1A1C3v
278 B2H4 Diborane(4) D2d 1A1D2d
279 HBHHBH Diborane(4) C2V 1A1C2v
280 B2H6 Diborane 1AgD2h
281 B2H6+ Diborane cation   
282 Al2H6 dialane 1AGD2h
283 Ga2H6 digallane 1AGD2h
284 LiC Lithium Carbide 4ΣC∞v
285 BeC Beryllium Carbide 3Σ-C∞v
286 BeC Beryllium Carbide   
287 BC boron monocarbide 4Σ-C∞v
288 BC- boron monocarbide anion 1Σg+C∞v
289 BC+ boron monocarbide cation 1ΣC∞v
290 AlC Aluminum carbide 4ΣC∞v
291 BSi Boron silicide 4ΣC∞v
292 BSi Boron silicide 2ΣC∞v
293 C2 Carbon diatomic 1Σg+D∞h
294 C2 Carbon diatomic 3ΠuD∞h
295 C2- carbon diatomic anion 2ΣgD∞h
296 C2+ carbon diatomic cation 4ΣgD∞h
297 SiC silicon monocarbide 3ΣC∞v
298 SiC silicon monocarbide 1ΣC∞v
299 Si2 Silicon diatomic 3ΣgD∞h
300 Si2 Silicon diatomic 1ΣgD∞h
301 GeC Germanium monocarbide 1ΣC∞v
302 GeC Germanium monocarbide   
303 SiGe Silicon Germanium   
304 Ge2 Germanium diatomic 3ΣgD∞h
305 C2H Ethynyl radical 2ΣC∞v
306 C2H- Ethynyl anion 1ΣC∞v
307 C2H2 Acetylene 1ΣgD∞h
308 C2H2+ acetylene cation 2ΠuD∞h
309 C2H2+ acetylene cation   
310 CCH2 vinylidene 1A1C2v
311 CCH2 vinylidene 3B2C2v
312 H2CC- vinylidene anion   
313 HCCH- acetylene anion   
314 HCCH- acetylene anion   
315 Si2H2 disilyne   
316 Si2H2 disilyne   
317 Si2H2 disilyne   
318 Si2H2 disilyne   
319 CH3Li methyl lithium 1A1C3v
320 CH2BH methyleneborane 1A1C2v
321 C2H3 vinyl 2A'Cs
322 C2H3- vinyl anion 1A'Cs
323 C2H3+ vinyl cation 1A1C2V bridging H
324 C2H3+ vinyl cation 1A1C2V HCCH2
325 C2H4 Ethylene 1AgD2h
326 C2H4- Ethylene anion 2AgC2h
327 C2H4+ Ethylene cation 2B3uD2h
328 C2H4+ Ethylene cation 2B3D2
329 CH3CH methylmethylene 3A"Cs
330 CH2SiH2 silaethylene 1A1C2v
331 Si2H4 Disilene   
332 Si2H4 Disilene   
333 Si2H4 Disilene   
334 CH3BH2 methylborane 1A'Cs
335 C2H5 Ethyl radical 2A'Cs
336 C2H5- Ethyl anion 1A'Cs
337 C2H5+ Ethyl cation 1A1C2v
338 C2H6 Ethane 1A1gD3d
339 C2H6 Ethane 1A1'D3h
340 C2H6+ ethane cation 2BgC2h
341 C2H6+ ethane cation 2AgCi
342 Si2H6 disilane 1EuD3d
343 GeH3CH3 methyl germane 1A1C3v
344 C2H7+ Ethane, protonated 1AC2
345 LiN Lithium Nitride 3ΣC∞v
346 LiN+ Lithium Nitride cation 4ΣC∞v
347 LiP Lithium monophosphide   
348 LiP Lithium monophosphide   
349 BeN Beryllium mononitride 4ΣC∞v
350 BeN Beryllium mononitride 2ΠC∞v
351 BeN+ Beryllium mononitride cation 3ΣC∞v
352 BeN+ Beryllium mononitride cation 1ΣC∞v
353 MgN Magnesium Nitride   
354 MgN Magnesium Nitride   
355 BP Boron monophosphide 3ΠC∞v
356 BP Boron monophosphide 1ΣC∞v
357 AlP Aluminum monophosphide 3ΣC∞v
358 AlP Aluminum monophosphide 3ΠC∞v
359 AlP Aluminum monophosphide 1ΣC∞v
360 GaN Gallium mononitride 3ΠC∞v
361 GaN Gallium mononitride 1ΣC∞v
362 GaP Gallium monophosphide 3ΣC∞v
363 GaP Gallium monophosphide 1ΣC∞v
364 GaAs Gallium arsenide 3Π 
365 GaAs Gallium arsenide 1Σ 
366 BN boron nitride 3ΠC∞v
367 BN boron nitride 1ΣC∞v
368 AlN Aluminum nitride 3ΠiC∞v
369 AlN Aluminum nitride 1ΣC∞v
370 CN Cyano radical 2ΣC∞v
371 CN- cyanide anion 1ΣC∞v
372 CN+ Cyano cation 1ΣC∞v
373 CP Carbon monophosphide 2ΣC∞v
374 CP+ carbon monophosphide cation 1ΣC∞v
375 SiN Silicon nitride 2ΣC∞v
376 SiP Silicon monophosphide 2ΠC∞v
377 SiP+ Silicon monophosphide cation 1ΣC∞v
378 N2 Nitrogen diatomic 1ΣgD∞h
379 N2 Nitrogen diatomic   
380 N2- nitrogen diatomic anion 2ΠgD∞h
381 N2+ diatomic nitrogen cation 2ΣgD∞h
382 PN Phosphorus mononitride 1ΣC∞v
383 P2 Phosphorus diatomic 1ΣgD∞h
384 AsN Arsenic mononitride 1ΣC∞v
385 AsP Arsenic monophosphide 1ΣC∞v
386 As2 Arsenic diatomic 1ΣgD∞h
387 HNB hydrogen nitrogen boron 2ΣC∞v
388 HNC hydrogen isocyanide 1ΣC∞v
389 HCN Hydrogen cyanide 1ΣC∞v
390 HCN+ hydrogen cyanide cation 2ΠC∞v
391 HNC+ hydrogen isocyanide cation   
392 HCP Phosphaethyne 1ΣC∞v
393 HCP+ Phosphaethyne cation   
394 NNH+ Dinitrogen monohydride cation 1ΣC∞v
395 HPO Hydrogen phosphorus oxide 1A'Cs
396 LiNH2 lithium amide   
397 HBNH Boranimine 1ΣC∞v
398 CNH2 Aminomethylidyne radical 2B2C2v
399 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
400 H2CN Dihydrogen cyanide radical 2B2C2v
401 H2CN+ hydrocyanonium cation 1A1C2v
402 HCNH methyleneazane 2A'CS cis
403 HCNH methyleneazane 2A'CS trans
404 HCNH+ N-protonated HCN 1ΣC∞v
405 H2NN Isodiazene   
406 N2H2 (E)-diazene 1AgC2h
407 N2H2 (Z)-Diazene 1A1C2v
408 N2H2+ trans-diazene cation 2AGC2h
409 CH2NH Methanimine 1A'Cs
410 CH2NH+ Methanimine cation   
411 CHNH2 aminomethylene   
412 CHNH2+ Aminocarbene cation   
413 CH2PH Phosphaethene 1A'Cs
414 BH2NH2 Boranamine   
415 CH2NH2+ methyleneamine cation 1A1C2v
416 N2H4 Hydrazine 1AC2
417 N2H4+ hydrazine cation 2AGC2h
418 CH3NH2 methyl amine 1A'Cs
419 CH3NH2+ methyl amine cation 2A'Cs
420 SiH3NH2 Silane, amino   
421 N2H5+ protonated hydrazine 1A'Cs
422 BH3PH3 borane phosphine   
423 BH3NH3 borane ammonia 1A1C3v
424 CH3NH3 methyl ammonium radical 2A1C3v
425 CH3PH3+ methyl phosphine, protonated 1A1C3v
426 NH3NH3 Ammonia Dimer 1AgC2h
427 NH3NH3 Ammonia Dimer 1A'Cs
428 N2H7+ ammonia ammonium dimer   
429 LiO lithium oxide 2ΣC∞v
430 LiO+ lithium oxide cation 1ΣC∞v
431 LiS Lithium monosulfide 2ΠC∞v
432 LiS+ Lithium sulfide cation 3ΣC∞v
433 NaO sodium monoxide 2ΣC∞v
434 NaS Sodium sulfide 2ΠC∞v
435 LiSe Lithium monoselenide   
436 BeO beryllium oxide 1ΣC∞v
437 BeO+ Beryllium monoxide cation 2ΠC∞v
438 BeS beryllium sulfide 1ΣC∞v
439 MgO magnesium oxide 1Σ+C∞v
440 MgS magnesium sulfide 1ΣC∞v
441 ZnS Zinc sulfide 1Σ+C∞v
442 BO boron monoxide 2ΣC∞v
443 AlO Aluminum monoxide 2ΣC∞v
444 BS boron sulfide 2ΣC∞v
445 AlS Aluminum sulfide 2ΣC∞v
446 ScO Scandium monoxide 2ΣC∞v
447 GaO Gallium monoxide 2ΣC∞v
448 GaS Gallium monosulfide   
449 BO+ boron monoxide cation 1ΣC∞v
450 CO Carbon monoxide 1ΣC∞v
451 CO Carbon monoxide 3ΠC∞v
452 CO- carbon monoxide anion 2ΠC∞v
453 CO+ carbon monoxide cation 2ΣC∞v
454 CS carbon monosulfide 1ΣC∞v
455 SiO Silicon monoxide 1ΣC∞v
456 SiS silicon monosulfide 1ΣC∞v
457 TiO Titanium monoxide 3ΔC∞v
458 CSe Carbon monoselenide 1ΣC∞v
459 GeO Germanium monoxide 1ΣC∞v
460 GeO+ Germanium monoxide cation 2ΣC∞v
461 GeS Germanium monosulfide 1ΣC∞v
462 SiSe Silicon Monoselenide   
463 SiSe+ Silicon Monoselenide cation   
464 GeSe Germanium monoselenide   
465 NO Nitric oxide 2ΠC∞v
466 NO- nitric oxide anion 3ΣC∞v
467 NO- nitric oxide anion 1ΔC∞v
468 NO+ nitric oxide cation 1ΣC∞v
469 NS Mononitrogen monosulfide 2ΠC∞v
470 NS- nitrogen sulfide anion 3ΣC∞v
471 PO Phosphorus monoxide 2ΠC∞v
472 PS phosphorus sulfide 2ΣC∞v
473 PS- phosphorus monosulfide anion 1ΣC∞v
474 VO Vanadium monoxide 4Σ- 
475 AsO Arsenic monoxide 2ΠC∞v
476 NSe Nitrogen monoselenide 2ΠC∞v
477 AsS Arsenic monosulfide 2ΠC∞v
478 PSe Phosphorus monoselenide 2ΠC∞v
479 AsSe Arsenic monoselenide 2ΠC∞v
480 O2 Oxygen diatomic 3ΣgD∞h
481 O2 Oxygen diatomic 1ΔgD∞h
482 O2- oxygen diatomic anion 2ΠD∞h
483 O2-- dioxygen dianion   
484 O2+ diatomic oxygen cation 2ΠgD∞h
485 SO Sulfur monoxide 3ΣC∞v
486 SO Sulfur monoxide 1ΣC∞v
487 SO+ sulfur monoxide cation 2ΠC∞v
488 S2 Sulfur diatomic 3ΣgD∞h
489 S2 Sulfur diatomic 1ΣD∞h
490 SeO Selenium monoxide 3ΣC∞v
491 SeO Selenium monoxide 1?C∞v
492 Se2 Selenium diatomic 3ΣgD∞h
493 Se2 Selenium diatomic 1Σg+D∞h
494 LiOH lithium hydroxide 1ΣC∞v
495 NaOH sodium hydroxide 1ΣC∞v
496 BeOH beryllium monohydroxide 2A'Cs
497 BeOH beryllium monohydroxide 2ΣC∞v
498 MgOH magnesium hydroxide 2A'Cs
499 HBO Boron hydride oxide 1ΣC∞v
500 HBS hydrogen boron sulfide 1ΣC∞v
501 COH Hydroxymethylidyne   
502 COH+ Carbon Monoxide, protonated 1ΣC∞v
503 HCO Formyl radical 2A'Cs
504 HCO- formyl anion 1A'Cs
505 HCO+ Formyl cation 1ΣC∞v
506 HNO Nitrosyl hydride 1A'Cs
507 HNO+ Nitrosyl hydride cation 2A'Cs
508 NOH Hydroxyimidogen 3A"Cs
509 NOH+ O-protonated nitric oxide 2A'Cs
510 HNS Sulfur imide 1A'Cs
511 HNS- Sulfur imide anion 2ACs
512 HO2 Hydroperoxy radical 2A"Cs
513 HO2+ Hydroperoxy cation 3A"Cs
514 HSO+ Sulfur Monoxide, S-protonated   
515 SOH Sulfur Hydroxide   
516 SOH+ Sulfur Monoxide, protonated   
517 HS2 Thiosulfeno radical 2A"Cs
518 H2CO Formaldehyde 1A1C2v
519 H2CO- formaldehyde anion 2A'Cs
520 H2CO- formaldehyde anion   
521 H2CO+ formaldehyde cation 2B2C2v
522 HOCH hydroxycarbene 1A'CS trans
523 HOCH hydroxycarbene 1A'CS cis
524 H2CS Thioformaldehyde 1A1C2v
525 H2CS- thioformaldehyde anion   
526 H2CS- thioformaldehyde anion   
527 H2CS+ thioformaldehyde cation 2B2C2v
528 H2CSe Selenoformaldehyde   
529 H2NO nitroxide 2B1C2v
530 H2NO nitroxide 2A'Cs
531 H2O2 Hydrogen peroxide 1AC2
532 H2O2 Hydrogen peroxide 1AgC2h
533 H2O2+ Hydrogen peroxide cation 2BgC2h
534 H2O2+ Hydrogen peroxide cation 2A1C2v
535 H2OO water oxide   
536 HOSH hydrogen thioperoxide   
537 H2S2 Disulfane 1AC2
538 H2S2+ hydrogen disulfide cation 2BgC2h
539 H2Se2 hydrogen diselenide   
540 CH2OH Hydroxymethyl radical 2AC1
541 CH2OH+ hydroxymethyl cation 1A'Cs
542 CH3O- methoxy anion 1A1C3v
543 CH3O+ Methoxy cation 3A1C3v
544 H2CSH+ Thioformaldehyde, protonated 1A'Cs
545 NH2OH hydroxylamine 1A'Cs
546 NH2OH+ Hydroxylamine cation   
547 NH3O Ammonia Oxide 1A1C3v
548 H2POH Phosphinous acid 1A1'CS trans
549 H2POH Phosphinous acid 1A1'CS cis
550 H3PO Phosphine oxide 1A1C3v
551 NH2SH Thiohydroxylamine   
552 NH2SH Thiohydroxylamine   
553 NH3S sulfidoazane   
554 H3O2+ hydrogen peroxide, protonated 1A'Cs
555 CH3OH Methyl alcohol 1A'Cs
556 CH3OH- Methyl alcohol anion 2A'Cs
557 CH3OH- Methyl alcohol anion 2A'CS eclipsed
558 CH3OH+ Methyl alcohol cation 2A"Cs
559 CH3OH+ Methyl alcohol cation 2AC1
560 CH3SH Methanethiol 1A'Cs
561 CH3SH+ Methanethiol cation 2A"Cs
562 SiH3OH silanol   
563 NH2OH2+ protonated hydroxylamine   
564 NH3OH+ N-protonated hydroxylamine   
565 H2OH2O water dimer 1A'Cs
566 CH3OH2+ Methanol, protonated 1A'Cs
567 CH3SH2+ protonated methylsulfide 1A'Cs
568 H5O2+ Dihydroxonium ion 1AC2
569 LiF lithium fluoride 1ΣC∞v
570 LiCl lithium chloride 1ΣC∞v
571 NaF sodium fluoride 1ΣC∞v
572 NaF+ sodium fluoride cation 2ΣC∞v
573 NaCl Sodium Chloride 1ΣC∞v
574 LiBr Lithium Bromide 1ΣC∞v
575 NaBr Sodium Bromide 1ΣC∞v
576 LiF+ lithium fluoride cation 2ΠC∞v
577 BeF Beryllium monofluoride 2ΣC∞v
578 BeF- Beryllium monofluoride anion 1ΣC∞v
579 BeCl beryllium monochloride 2ΣC∞v
580 MgF Magnesium monofluoride 2ΣC∞v
581 MgF+ magnesium fluoride cation 1ΣC∞v
582 MgCl magnesium monochloride 2ΣC∞v
583 TiCl Titanium Monochloride 4ΣC∞v
584 ZnF Zinc monofluoride 2ΣC∞v
585 BF Boron monofluoride 1ΣC∞v
586 AlF Aluminum monofluoride 1Σ+C∞v
587 BCl boron monochloride 1ΣC∞v
588 AlCl Aluminum monochloride 1ΣC∞v
589 ScF Scandium monofluoride 1ΣC∞v
590 BBr Boron monobromide 1ΣC∞v
591 GaF Gallium monofluoride 1ΣC∞v
592 GaF+ Gallium monofluoride cation 2ΣC∞v
593 AlBr Aluminum monobromide   
594 GaCl Gallium monochloride 1ΣGC∞v
595 GaCl+ Gallium monochloride cation 2ΣC∞v
596 GaBr Gallium monobromide   
597 CF Fluoromethylidyne 2ΠC∞v
598 CF- carbon monofluoride anion 1ΣC∞v
599 CF+ carbon monofluoride cation 1ΣC∞v
600 CCl carbon monochloride 2ΠC∞v
601 SiF silicon monofluoride 2ΠC∞v
602 SiF- silicon monofluoride anion 3ΣC∞v
603 SiF+ silicon monofluoride cation 1ΣC∞v
604 SiCl Clorosilylidyne 2ΠC∞v
605 CBr Carbon monobromide 2ΠC∞v
606 GeF Germanium monofluoride 2ΠC∞v
607 GeF+ Germanium monofluoride cation 1ΣC∞v
608 GeCl Germanium monochloride 2ΠC∞v
609 GeCl+ Germanium monochloride cation   
610 SiBr Silicon monobromide 2ΠC∞v
611 SiBr+ Silicon monobromide cation   
612 NF nitrogen fluoride 3ΣC∞v
613 NF nitrogen fluoride 1ΣC∞v
614 NCl nitrogen monochloride 3ΣC∞v
615 NCl nitrogen monochloride 1ΣC∞v
616 PF phosphorus monofluoride 3ΣC∞v
617 PF phosphorus monofluoride 1ΔC∞v
618 PCl phosphorus chloride 3ΣC∞v
619 PCl phosphorus chloride 1ΣC∞v
620 AsF Arsenic monofluoride 3ΣC∞v
621 AsF Arsenic monofluoride 1ΔC∞v
622 NBr nitrogen monobromide 3Σ-C∞v
623 AsCl Arsenic monochloride 3ΣC∞v
624 PBr Phosphorus monobromide   
625 FO Oxygen monofluoride 2ΠC∞v
626 FO- flourine oxide anion 1ΣC∞v
627 FO+ fluorine monoxide cation 3ΣC∞v
628 ClO Monochlorine monoxide 2ΠC∞v
629 ClO+ chlorine monoxide cation 3ΣC∞v
630 ClO+ chlorine monoxide cation 1ΣC∞v
631 SF Monosulfur monofluoride 2ΠC∞v
632 SF+ sulfur monofluoride cation 3ΣC∞v
633 SF+ sulfur monofluoride cation 1ΣC∞v
634 SCl sulfur monochloride 2ΠC∞v
635 SCl+ sulfur monochloride cation 3ΣgC∞v
636 SCl+ sulfur monochloride cation 1ΣC∞v
637 BrO Bromine monoxide 2ΠC∞v
638 BrO- Bromine monoxide anion 1ΣC∞v
639 BrO+ Bromine monoxide cation   
640 SeF Selenium monofluoride 2ΠC∞v
641 SBr Sulfur monobromide radical   
642 SBr+ Sulfur monobromide cation   
643 SeCl Selenium monochloride 2ΠC∞v
644 SeBr Selenium monobromide   
645 BrCl Bromine monochloride 1ΣC∞v
646 F2 Fluorine diatomic 1ΣgD∞h
647 F2- flourine diatomic anion 2ΣuD∞h
648 F2+ flourine diatomic cation 2ΠgD∞h
649 ClF Chlorine monofluoride 1Σ+C∞v
650 ClF+ clorine monofluoride cation 2ΠC∞v
651 Cl2 Chlorine diatomic 1ΣgD∞h
652 Cl2- chlorine diatomic anion 2ΣuD∞h
653 Cl2+ chlorine diatomic cation 2ΠgD∞h
654 BrF Bromine monofluoride 1ΣC∞v
655 Br2 Bromine diatomic 1ΣgD∞h
656 Br2- bromine diatomic anion 2ΣuD∞h
657 Br2+ bromine diatomic cation 2ΠgD∞h
658 HCF Fluoromethylene 1A'Cs
659 HCF Fluoromethylene 3A"Cs
660 HCCl Chloromethylene 1A'Cs
661 HCCl Chloromethylene 3A"Cs
662 HSiF fluorosilylene   
663 HSiCl Chlorosilylene   
664 HSiBr monobromosilylene   
665 CHBr bromomethylene 1A'Cs
666 CHBr bromomethylene 3A"Cs
667 HOF Hypofluorous acid 1A'Cs
668 DOCl Hypochlorous acid-d 1A'Cs
669 HOCl hypochlorous acid 1A'Cs
670 HOCl+ hypochlorous acid cation   
671 HOBr Hypobromous acid 1A'Cs
672 HOBr+ Hypobromous acid cation 2A"Cs
673 F2H+ Fluorine, protonated 1A'Cs
674 FHF- Hydrogen difluoride anion 1ΣgD∞h
675 ClFH+ Chlorine fluoride, F-protonated   
676 FClH+ Chlorine fluoride, Cl-protonated   
677 Cl2H+ Chlorine, protonated 1A'Cs
678 CH2Br bromomethyl radical 2A'Cs
679 CH2Br bromomethyl radical   
680 CH2F fluoromethyl radical 2ACs
681 CH2F+ fluoromethyl cation   
682 CH2Cl+ chloromethyl cation   
683 CH2Cl chloromethyl radical 2A'Cs
684 CH2Cl chloromethyl radical 2B1C2v
685 NH2Cl chloramine 1A'Cs
686 H2F2 Hydrogen fluoride dimer 1AgCs
687 CH3F+ methyl fluoride cation   
688 CD3F methylfluoride-d3 1A1C3v
689 CH3F Methyl fluoride 1A1C3v
690 CD3Cl methyl chloride d3 1A1C3v
691 CH3Cl Methyl chloride 1A1C3v
692 CH3Cl+ Methyl chloride cation   
693 SiH3F monofluorosilane 1A1C3v
694 SiH3Cl chlorosilane 1A1C1
695 CH3Br methyl bromide 1A1C3v
696 GeH3F monofluorogermane   
697 GeH3Cl monochlorogermane   
698 SiH3Br bromosilane 1A1C3v
699 NH3Cl+ protonated monochloroammonia   
700 CH3ClH+ methyl chloride, protonated   
701 NH4Cl Ammonium chloride   
702 LiNe+ Lithium Neon cation   
703 Ne2 Neon diatomic 1ΣgD∞h
704 Ne2+ Neon diatomic cation 2ΣuD∞h
705 Ar2 Argon diatomic 1SgD∞h
706 Ar2+ Argon diatomic cation 2ΣuD∞h
707 Li3 Lithium trimer 2B2C2v
708 Li3+ Lithium trimer cation 1A1'D3h
709 C3 carbon trimer 1ΣgD∞h
710 C3 carbon trimer 1A1C2v
711 SiC2 Silicon dicarbide   
712 C3H3 cyclopropenyl radical 2A'Cs
713 C3H4 cyclopropene 1A1C2v
714 CH2CCH2 allene 1A1D2d
715 CH3CCH propyne 1A'C3v
716 C3H5 Allyl radical 2A2C2v
717 C3H5 Allyl radical 2A"Cs
718 C3H5+ Allyl cation 1A1C2v
719 CH3CHCH 1-propenyl radical 2A'Cs
720 C3H6 Cyclopropane 1A1'D3h
721 CH2CHCH3 Propene 1A'Cs
722 C3H7 n-Propyl radical 2A"C1
723 C3H7+ cyclopropane, protonated   
724 CH3CHCH3 Isopropyl radical 2AC2
725 CH3CHCH3+ Isopropyl cation 1AC2
726 C3H8 Propane 1A1C2v
727 Si3H8 trisilane   
728 LiCN lithium cyanide 1ΣC*V LiCN
729 LiCN lithium cyanide 1A'Cs
730 LiCN lithium cyanide 1ΣC*V LiNC
731 NaCN Sodium Cyanide 1ΣC∞v
732 NaCN Sodium Cyanide 1ACs
733 NaCN Sodium Cyanide 1ΣC∞v
734 ZnCN Zinc monocyanide 2ΣC∞v
735 ZnNC Zinc isocyanide 2ΣC∞v
736 AlCN Aluminum monocyanide   
737 AlNC Aluminum isocyanide   
738 CN2 3H-Diazirin-3-ylidene 1A1C2v
739 CNN Diazocarbene   
740 NCN Cyanoimidogen 3ΣgD∞h
741 NCN Cyanoimidogen 1ΣgD∞h
742 N3 azide radical 2ΠgD∞h
743 N3+ azide cation 3ΣgD∞h
744 N3+ azide cation 3ΣC∞v
745 HCCN cyanomethylene 3A"Cs
746 HCCN cyanomethylene 3ΣC∞v
747 HCCN cyanomethylene   
748 HN3 hydrogen azide 1A'Cs
749 HN3+ Hydrazoic acid cation   
750 HNCNH diiminomethane 1AC2
751 NH2CN cyanamide 1A1C2v
752 HNNNH+ 1,2-Triazadienium   
753 NH2NN+ hydrazoic acid, protonated   
754 CH3CN Acetonitrile 1A1C3v
755 CH3CN- acetonitrile anion 2EC3v
756 CH3CN- acetonitrile anion 2A'Cs
757 CH3CN+ Acetonitrile cation 2A"Cs
758 CHNCH2 2H-Azirine   
759 CHNHCH 1H-Azirine   
760 H2CCNH Ethenimine   
761 H2CNCH methyleneaminomethylene   
762 HCCNH2 Ethynamine   
763 HCNCH2+ 2H-Azirine cation   
764 HNCNH2+ diiminomethane, protonated 1A'Cs
765 NCNH3+ Cyanamide, protonated 1A1C3v
766 NH2CNH+ cyanamide, cn protonated   
767 NH3CN+ cyanamide, amine protonated   
768 CH2CHNH vinylazine 2A"CS cis
769 CH2CHNH vinylazine 2A"CS trans
770 CH3CHN methylmethaniminyl radical 2A'Cs
771 CH2CHNH2 aminoethene 1AC1
772 CH2NCH3 N-methylmethanimine 1A'Cs
773 CH3CHNH ethanimine 1A'CS NH up
774 CH3CHNH ethanimine 1A'CS NH down
775 C2H5NH+ Protonated Aziridine 1A1C2v
776 C2H6N+ aziridine, protonated 1A1C2v
777 NH2CH2NH2 diaminomethane 1A1C2v
778 CH3CH2NH2 Ethylamine   
779 CH3PHCH3 dimethylphosphine 1A'Cs
780 (CH3)2NH2+ dimethylammonium cation 1A1C2v
781 CH3CH2NH3+ ethylamine, protonated 1A'Cs
782 Li2O dilithium oxide 1ΣgD∞h
783 Li2O+ dilithium oxide cation 2ΠD∞h
784 Li2S dilithium sulfide 1ΣGD∞h
785 Li2S dilithium sulfide 1A1C2v
786 Na2O disodium monoxide 1ΣgLinear
787 Na2O disodium monoxide 1A1C2v
788 Na2S Sodium sulfide   
789 Na2S Sodium sulfide   
790 LiO2 Lithium dioxide   
791 NaO2 Sodium superoxide   
792 CCO Dicarbon monoxide 3ΣC∞v
793 CCO Dicarbon monoxide 1ΠC∞v
794 CNO- fulminate 1ΣC∞v
795 NCO isocyanato radical 2ΠC∞v
796 NCO- cyanate 1ΣC∞v
797 SCN thiocyanato radical 2ΠC∞v
798 BO2 Boron dioxide 2A'D∞h
799 BO2- Boron dioxide anion 1ΣgD∞h
800 BO2+ Boron dioxide cation 3ΣgD∞h
801 N2O Nitrous oxide 1ΣC∞v
802 N2O- Nitrous oxide anion 2A'Cs
803 NNS Nitrogen sulfide 1ΣC∞v
804 PPO Phosphorus oxide phosphide 1ΣC∞v
805 CO2 Carbon dioxide 1ΣgD∞h
806 CO2- Carbon dioxide anion 2A1C2v
807 CO2+ Carbon dioxide cation 2ΠC∞v
808 OCS Carbonyl sulfide 1ΣC∞v
809 SiO2 silicon dioxide 1ΣgD∞h
810 CS2 Carbon disulfide 1ΣgD∞h
811 CS2- Carbon disulfide anion 2A1C2v
812 TiO2 Titanium dioxide 1A1C2v
813 SiS2 Silicon disulfide 1ΣGD∞h
814 GeO2 Germanium dioxide 1ΣgD∞h
815 OCSe Carbonyl selenide 1ΣC∞v
816 SCSe Carbon sulfide selenide   
817 GeS2 Germanium disulfide 1ΣGD∞h
818 CSe2 Carbon diselenide 1A1D∞h
819 NO2 Nitrogen dioxide 2A1C2v
820 NO2+ Nitrogen dioxide cation 1ΣGD∞h
821 NSO sulfinyl amidogen   
822 PO2 Phosphorus dioxide 2A1C2v
823 PO2- Phosphorus dioxide anion 1A1C2v
824 SNO Nitrogen oxide sulfide   
825 AsO2 Aresenic dioxide 2A1C2v
826 O3 Ozone 1A1Cs
827 SO2 Sulfur dioxide 1A1C2v
828 SSO Disulfur monoxide 1A'Cs
829 S3 Sulfur trimer 1A1C2v
830 S3 Sulfur trimer   
831 S3- Sulfur trimer anion 2B1C2v
832 S3+ Sulfur trimer cation 2B2C2v
833 SeO2 Selenium dioxide 1A1C2v
834 SeO2+ Selenium dioxide cation 2A1C2v
835 HCCO ketenyl radical 2ΠC∞v
836 HCCO ketenyl radical 2A"Cs
837 HCNO fulminic acid 1ΣC∞v
838 HCNO fulminic acid 1A'Cs
839 HNCO Isocyanic acid 1A'Cs
840 HNCS Isothiocyanic acid   
841 HSCN thiocyanic acid 1A'Cs
842 HNNO+ Nitrous oxide, N-protonated 1A'Cs
843 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
844 HCOO formate neutral radical 2A'Cs
845 HOCO Hydrocarboxyl radical 1A'cis
846 HOCO Hydrocarboxyl radical 1A'trans
847 HNO2 Nitrous acid 1A'Cs
848 O3H+ protonated ozone 1A'Cs
849 O3H+ protonated ozone   
850 SO2H+ protonated sulfur dioxide 1A'Cs
851 C2H2O Oxirene 1A1C2v
852 CH2CO Ketene 1A1C2v
853 CH2CS Thioketene   
854 Be(OH)2 Beryllium hydroxide   
855 Mg(OH)2 Magnesium dihydroxide 1AC2
856 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
857 NH2NO Nitrosamide 1AC1
858 H2COO Dioxymethyl radical 2A'Cs
859 H2COO+ dioxymethyl cation 2A'Cs
860 HCOOH Formic acid 1A'Cs
861 HCOOH Formic acid   
862 H2O3 Hydrogen trioxide 1AC2
863 HSSSH trisulfane 1AC2
864 HSSSH trisulfane 1A'Cs
865 NaOCH3 Sodium methoxide 1A1C3v
866 CH2BOH hydroxy(methylene)borane 1A'Cs
867 BH3CO Borane carbonyl 1A1C3v
868 CH3BO Borane, methyloxo- 1A1C3v
869 CH2COH+ ketene, protonated   
870 CH2NOH formaldoxime 1A'Cs
871 CH3NO nitrosomethane 1A'Cs
872 CHONH2 formamide 1A'Planar
873 CHONH2 formamide 1ANon-Planar
874 CNOH3 1,2-oxaziridine 1AC1
875 HOCHNH hydroxymethylimine 1A'CS H all up
876 HOCHNH hydroxymethylimine 1A'CS OH down
877 HOCHNH hydroxymethylimine 1A'CS CH up
878 CHSNH2 thioformamide   
879 NHCHSH Methanimidothioic acid   
880 CH2OOH CH2OOH radical 2AC1
881 C2H4O Ethylene oxide 1A1C2v
882 C2H4O+ ethylene oxide cation   
883 CH3CHO Acetaldehyde 1A'Cs
884 CH3CHO+ acetaldehyde cation   
885 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
886 C2H4S Thiirane 1A1C2v
887 CH2CHSH Ethenethiol   
888 CH3CHS Thioacetaldehyde 1A'C1
889 H2CONH2+ protonated formamide 1A'Cs
890 NH2CHOH+ Formamide, O-protonated   
891 CH2(OH)2 methanediol 1AC2
892 CH3SSH Hydrogen methyl disulfide   
893 HSCH2SH Methanedithiol   
894 C2H4OH+ ethylene oxide, protonated 1A'Cs
895 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
896 CH2CH2OH 2-hydroxy ethyl radical 2AC1
897 CH3CH2O Ethoxy radical 2A'Cs
898 CH3CHOH 1-hydroxy-ethyl radical 2AC1
899 CH3CHOH+ acetaldehyde, protonated 1A'Cs
900 CH3OCH2 methoxymethyl radical 2AC1
901 NH2CH2OH aminomethanol   
902 CH3CH2OH Ethanol 1A'Cs
903 CH3OCH3 Dimethyl ether 1A1C2v
904 CH3CH2SH ethanethiol 1A'Cs
905 CH3CH2SH ethanethiol 1AC1
906 CH3SCH3 Dimethyl sulfide 1A1C2v
907 CH3SCH3+ dimethyl sulfide cation   
908 CH3SeCH3 dimethylselenide 1A1C2v
909 CuF2 Copper difluoride 2ΠgD∞h
910 CNF iso cyanogen fluoride 1ΣC∞v
911 FCN Cyanogen fluoride 1ΣC∞v
912 ClCN chlorocyanogen 1ΣC∞v
913 BrCN Cyanogen bromide 1ΣC∞v
914 FBO Boron monofluoride monoxide   
915 BeF2 Beryllium fluoride 1ΣgD∞h
916 MgF2 Magnesium fluoride 1ΣgD∞h
917 BeCl2 Beryllium chloride 1ΣgD∞h
918 MgCl2 Magnesium dichloride 1ΣgC2v
919 BeBr2 Beryllium bromide   
920 FCO Carbonyl fluoride 2A'Cs
921 FCO+ Carbonyl fluoride cation 1ΣC∞v
922 ClCO carbonyl monochloride 2A'Cs
923 BF2 Boron difluoride radical 2A1C2v
924 FNO Nitrosyl fluoride 1A'Cs
925 ClNO Nitrosyl chloride 1A'Cs
926 FNS Thionitrosyl fluoride 1A'Cs
927 FSN Thiazyl fluoride 1A'Cs
928 OPCl Phosphorus oxychloride   
929 BrNO Nitrosyl bromide 1A'Cs
930 CF2 Difluoromethylene 1A1D∞h
931 CF2 Difluoromethylene 3B1C2v
932 CFCl chlorofluoromethylene 1A'Cs
933 SiF2 Silicon difluoride 1A1C2v
934 SiF2 Silicon difluoride 3B1C2v
935 SiF2+ Silicon difluoride cation 2A1C2v
936 CCl2 dichloromethylene 1A1C2v
937 CCl2- dichloromethylene anion 2B1C2v
938 SiCl2 Dichlorosilylene 1A1C2v
939 GeF2 Germanium difluoride 1A1C2v
940 GeCl2 Germanium dichloride 1A1C2v
941 CBr2 dibromomethylene 1A1C2v
942 CBr2 dibromomethylene 3B1C2v
943 FOO Dioxygen monofluoride radical 2A"Cs
944 FOO+ Fluorine dioxide cation   
945 ClOO chloroperoxy radical 2A"Cs
946 OClO Chlorine dioxide 2B1D∞h
947 OClO- Chlorine dioxide anion 1A'Cs
948 ClSO Sulfur chloride oxide 2A"Cs
949 ClS2 Sulfur chloride 2A"Cs
950 BrOO Bromine dioxide   
951 OBrO Bromine dioxide radical 2B1C2v
952 NF2 Difluoroamino radical 2B1C2v
953 PF2 Phosphorus difluoride   
954 PF2+ Phosphorus difluoride cation   
955 FClO chlorosyl fluoride 1A'Cs
956 F2O Difluorine monoxide 1A1C2v
957 ClOF Chlorine hypofluorite 1A'Cs
958 SF2 sulfur difluoride 1A1C2v
959 SF2- sulfur difluoride anion 2A'Cs
960 SF2- sulfur difluoride anion 2ΠD∞h
961 Cl2O Dichlorine monoxide 1A1C2v
962 SCl2 Sulfur dichloride 1A1C2v
963 SeF2 Selenium difluoride   
964 BrOCl Bromine hypochlorite 1A'Cs
965 SeCl2 Selenium Dichloride   
966 SBr2 Sulfur dibromide   
967 SeBr2 Selenium dibromide   
968 BrOBr Bromine oxide 1A1C2v
969 F3- trifluoride anion 1ΣgD∞h
970 Cl3- trichloride anion 1ΣgD∞h
971 Br3- tribromide anion   
972 SFCl Sulfur chloride fluoride   
973 HCCF Fluoroacetylene 1ΣC∞v
974 HCCCl Chloroacetylene 1ΣC∞v
975 HCCBr bromoacetylene 1ΣC∞v
976 HFCO+ formyl fluoride cation 2A'Cs
977 COHCl Formyl chloride 1A'Cs
978 COHBr Formyl bromide 1A'Cs
979 BHF2 Difluoroborane 1A1C2v
980 BHCl2 Borane, dichloro- 1A1C2v
981 CHCl2 dichloromethyl radical 2B1C2v
982 CHCl2 dichloromethyl radical 2A'Cs
983 CHF2 difluoromethyl radical 2ACs
984 CHF2+ difluoromethyl cation   
985 CHFCl Chlorofluoromethyl radical   
986 CHFCl+ Chlorofluoromethyl cation   
987 CHCl2+ dichloromethyl cation   
988 CHBr2 dibromomethyl radical   
989 HOClO Chlorous acid 1AC1
990 NHF2 difluoramine   
991 NHCl2 dichloroamine   
992 CH2F2 Methane, difluoro- 1A1C2v
993 SiH2F2 difluorosilane   
994 CH2Cl2 Methylene chloride 1A1C2v
995 CH2BrF Methane, bromofluoro- 1A'Cs
996 CH2BrCl Methane, bromochloro- 1A'Cs
997 CH2Br2 dibromomethane 1A1C2v
998 SiH2Cl2 dichlorosilane 1A1C2v
999 CH3MgBr Methyl Magnesium Bromide   
1000 CH2CHF Ethene, fluoro- 1A'Cs
1001 CH2FOH fluoromethanol   
1002 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1003 CHClCH3 1-chloroethyl radical 2AC1
1004 C2H5Br Ethyl bromide 1A'Cs
1005 KrF2 Krypton difluoride 1ΣGD∞h
1006 B4H10 Tetraborane(10) 1A1C2v
1007 C4 Carbon tetramer 3ΣgD∞h
1008 C4 Carbon tetramer   
1009 C4H2 Diacetylene 1ΣgD∞h
1010 C4H2+ diacetlyene cation 2ΠgD∞h
1011 C4H4 cyclobutadiene 1AgD2h
1012 C4H4 Tetrahedrane   
1013 C4H6 1-Methylcyclopropene 1AC1
1014 CH2CHCHCH2 1,3-Butadiene 1AC2
1015 CHCCH2CH3 1-Butyne 1A'Cs
1016 CH3CHCHCH2 methylallyl radical 2A"Cs
1017 C4H8 methylcyclopropane 1A'Cs
1018 CH2CHCH2CH3 1-Butene 1AC1
1019 CH3CH2CH2CH3 Butane 1AgAnti
1020 CH3CH2CH2CH3 Butane 1AGauche
1021 Li3N trilithium nitride 1A'D3h
1022 Li3N trilithium nitride 1A1C3v
1023 C2N2 Cyanogen 1ΣgD∞h
1024 P4 Phosphorus tetramer 1A1Td
1025 As4 Arsenic tetramer 1A1Td
1026 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1027 H2CNCN cyanamide, methylene   
1028 HNCCNH Ethenediimine   
1029 C3H3N+ acrylonitrile cation 2A"Cs
1030 CH3N3 methyl azide 1A'Cs
1031 NH2CCNH2 Diaminoacetylene 1AC2
1032 NH2CH2CN Aminoacetonitrile 1A'Cs
1033 CH3NHN2+ methyl azide, protonated 1AC1
1034 C2H5CN ethyl cyanide 1A'Cs
1035 CH5N3 Guanidine 1AC1
1036 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1037 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1038 H2NCHCHNH2 diaminoethylene   
1039 CH6N3+ guanidinium 1A1'D3h
1040 CH6N3+ guanidinium 1A1D3
1041 CH7N3 triaminomethane   
1042 C4H8 cyclobutane 1A1D2d
1043 CH3NHNHCH3 dimethyl hydrazine 1AC2
1044 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1045 P(CH3)3 trimethylphosphine 1A1C3v
1046 N(SiH3)3 trisilylamine   
1047 (CH3)3NH+ protonated trimethyl amine   
1048 C3H7NH3+ n-propylamine, protonated 1A'Cs
1049 Na2O2 disodium dioxide   
1050 C3O Tricarbon monoxide 1ΣC∞v
1051 B2O2 Diboron dioxide 1ΣgD∞h
1052 ONNO NO dimer 1Agtrans C2H
1053 ONNO NO dimer 1A1cis C2V
1054 S2N2 Disulfur dinitride 1AGD2h
1055 CS3-- Carbonotrithioate   
1056 NO3 Nitrogen trioxide 2B2one long, two short
1057 NO3- nitrate anion 1A1'D3h
1058 NO3+ nitrogen trioxide cation 1A1C2v
1059 SO3 Sulfur trioxide 1A1'D3h
1060 SO3-- Sulfate dianion   
1061 SeO3 selenium trioxide 1A1'D3h
1062 S4 Sulfur tetramer   
1063 S4 Sulfur tetramer   
1064 S4 Sulfur tetramer   
1065 HNO3 Nitric acid 1A'Cs
1066 HSO3 Hydroxysulfonyl radical 2AC1
1067 NH2NO2 nitramide 1A'Cs
1068 C3H2O Propadienal   
1069 C3H2O Propadienal   
1070 C2H2O2 Ethanedial 1AgC2h
1071 H2CO3 Carbonic acid 1A1C2v
1072 H2NO3+ Nitric Acid, Protonated 1A1C2v
1073 H2SO3 Sulfurous acid 1A'Cs
1074 CH3NCO methylisocyante   
1075 HOCH2CN cyanomethanol   
1076 CH3NO2 Methane, nitro- 1A'Cs
1077 NH2COOH Carbamic acid 1A'Cs
1078 NH2COOH Carbamic acid 1AC1
1079 H3BO3 Boric acid 1A'C3h
1080 H3AlO3 Aluminum hydroxide   
1081 H3CO3+ carbonic acid, protonated 1A'C3h
1082 CH2CHCHO Acrolein 1A'Cs
1083 CH2CHCHO Acrolein   
1084 NH2CONH2 Urea 1AC2
1085 NH2CONH2 Urea 1A'Cs
1086 NH2CONH2 Urea 1A1C2v
1087 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1088 NH3COOH+ protonated Carbamic acid 1A'Cs
1089 CH3COCH2 Acetonyl radical 2A"Cs
1090 CH2C(OH)NH2 1-amino vinyl alchohol   
1091 CH3C(OH)=NH Ethaninidic acid   
1092 CH3CHNOH Acetaldoxime 1A'CS cis
1093 HCONHCH3 N-methylformamide 1A'CS cis
1094 HCONHCH3 N-methylformamide 1A'CS trans
1095 CH3CSNH2 Ethanethioamide   
1096 CH5N2O+ urea, N-protonated 1A'Cs
1097 H2NCOHNH2+ urea, protonated 1A'Cs
1098 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1099 C3H5OH Cyclopropanol 1AC1
1100 C3H6O 2-Propen-1-ol 1AC1
1101 C3H6O Acetone enol 1A'Cs
1102 C3H6O Oxetane 1A1C2v
1103 C3H6O Oxetane 1A'Cs
1104 CH3CH2CHO Propanal 1A'Cs
1105 CH3COCH3 Acetone 1A1C2v
1106 CH3COCH3- acetone anion 2A'Cs
1107 CH3CSCH3 Thioacetone 1A1C2v
1108 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1109 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1110 C3H7OH 1-Propanol   
1111 CH3OC2H5 Ethane, methoxy- 1A'Cs
1112 Li2F2 Lithium fluoride dimer   
1113 Na2Cl2 Disodium dichloride 1AgC2h
1114 C2F2 difluoroacetylene 1ΣgD∞h
1115 C2Cl2 dichloroacetylene 1ΣgC2h
1116 FNO2 Nitryl fluoride 1A1C2v
1117 FONO Nitrosyl hypofluorite 1A'CS cis
1118 ClNO2 Nitryl chloride 1A1C2v
1119 ClONO chlorine nitrite 1A'CS cis
1120 BrONO Bromine nitrite 1A'CS trans
1121 N2F2 (Z)-Difluorodiazene 1A1C2v
1122 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1123 CF2O Carbonic difluoride 1A1C2v
1124 CF2O+ Carbonic difluoride cation   
1125 COFCl Carbonic chloride fluoride 1A'Cs
1126 CCl2O Phosgene 1A1C2v
1127 Cl2CS Thiophosgene 1A1C2v
1128 COBr2 Carbonic dibromide 1A1C2v
1129 BF3 Borane, trifluoro- 1A'D3h
1130 BF3- Borane, trifluoro- anion 2A1C3v
1131 BF3+ boron trifluoride cation 2B2C2v
1132 BF3+ boron trifluoride cation   
1133 AlF3 Aluminum trifluoride 1A1'D3h
1134 BClF2 Chlorodifluoroborane   
1135 AlF2Cl Aluminum chloride difluoride 1A1C2v
1136 ScF3 Scandium trifluoride 1A1'D3h
1137 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1138 BCl3 Borane, trichloro- 1A1'D3h
1139 BCl3+ Boron Trichloride cation   
1140 GaF3 Gallium trifluoride 1A1'D3h
1141 AlCl3 Aluminum trichloride 1A1'D3h
1142 GaCl3 Gallium trichloride 1A1'D3h
1143 BBr3 Boron tribromide 1A1'D3h
1144 CF3 Trifluoromethyl radical 2A1C3v
1145 CF3- Trifluoromethyl anion 1A1C3v
1146 CF3+ Trifluoromethyl cation 1A1'D3h
1147 CF2Cl difluorochloromethyl radical   
1148 SiF3 Silicon trifluoride radical 2A1C3v
1149 SiF3+ Silicon trifluoride cation 1A1'D3h
1150 CFCl2 dichlorofluoromethyl radical   
1151 SiCl3 trichlorosilyl radical 2A1C3v
1152 CBr3 tribromomethyl radical   
1153 FOOF Perfluoroperoxide 1AC2
1154 ClO2F Chloryl fluoride 1A'Cs
1155 F2SO Thionyl Fluoride 1A'Cs
1156 ClOOCl Dichlorine dioxide 1AC2
1157 FSSF Difluorodisulfane 1AC2
1158 S2F2 Thio-thionyl fluoride 1A'Cs
1159 SOCl2 thionyl chloride 1A'Cs
1160 SSCl2 Thiothionyl chloride   
1161 NF3 Nitrogen trifluoride 1A1C3v
1162 NF3- Nitrogen trifluoride anion 2ACs
1163 PF3 Phosphorus trifluoride 1A1C3v
1164 NCl3 nitrogen trichloride 1A1C3v
1165 AsF3 Arsenic trifluoride 1A1C3v
1166 PCl3 Phosphorus trichloride 1A1C3v
1167 AsCl3 Arsenous trichloride 1A1C3v
1168 NBr3 Nitrogen Tribromide 1A1C3v
1169 PBr3 Phosphorus tribromide 1A1C3v
1170 ClSSCl Disulfur dichloride 1AC2
1171 SF3 Sulfur trifluoride 2A'Cs
1172 ClF3 Chlorine trifluoride 1A1'D3h
1173 ClF3 Chlorine trifluoride 1A1C2v
1174 BrF3 Bromine trifluoride 1A1C2v
1175 HClO3 Chloric Acid 1A'Cs
1176 HClO3 Chloric Acid 1AC1
1177 CHF3 Methane, trifluoro- 1A1C3v
1178 SiHF3 trifluorosilane   
1179 CDCl3 trichloromethane-d 1A1C3v
1180 CHBrF2 Methane, bromodifluoro- 1A'Cs
1181 CHFClBr fluorochlorobromomethane 1AC1
1182 CHBrCl2 Methane, bromodichloro- 1A'Cs
1183 CHBr2F dibromofluoromethane   
1184 CHClBr2 Methane, dibromochloro- 1A'Cs
1185 NF3H+ protonated nitrogen trifluoride 1A1C3v
1186 AsF3H+ Arsenic trifluoride, protonated   
1187 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1188 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1189 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1190 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1191 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1192 C2H4F2 1,2-difluoroethane 1AgC2H anti
1193 C2H4F2 1,2-difluoroethane 1AC2 gauche
1194 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1195 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1196 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1197 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1198 CH2BrCH2Cl 1-bromo-2-chloroethane   
1199 CH2BrCH2Cl 1-bromo-2-chloroethane   
1200 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1201 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1202 CH2CHCH2F Allyl Fluoride   
1203 CH2CHCH2F Allyl Fluoride   
1204 CH3CHCHF trans-1-Fluoro-1-propene   
1205 CH2FCH2OH 2-fluoroethanol   
1206 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1207 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1208 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1209 CH2FCH2CH3 1-Fluoropropane   
1210 CH3CHFCH3 2-Fluoropropane 1A'Cs
1211 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1212 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1213 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1214 B5H9 pentaborane9   
1215 C5H4 pentatetraene   
1216 C5H5 cyclopentadienyl radical 2B1C2v
1217 C5H6 Propellane 1A1D3h
1218 C5H7 cyclopentenyl radical 2A2C2v
1219 C5H8 1-pentyne 1A'Cs
1220 C5H8 Bicyclo[1.1.1]pentane   
1221 C5H8 Ethenylcyclopropane 1A'Cs
1222 CH2N4 1H-Tetrazole 1A'Cs
1223 C3H3N2 imidazolyl radical 2B1C2v
1224 C3H3N2- imidizolyl anion 1A1C2v
1225 C4H4N pyrrolide radical 2A2C2v
1226 C4H4N- pyrrolide anion 1A1C2v
1227 C3H4N2 1H-Imidazole 1A'Cs
1228 C3H4N2 2H-Imidazole 1A1C2v
1229 C3H4N2 4H-Imidazole 1A'Cs
1230 C4H5N Pyrrole 1A1C2v
1231 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1232 C4H6N+ pyrrole, beta-protonated 1A'Cs
1233 C4H6N+ pyrrole, protonated 1A1C2v
1234 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1235 CH3CH2CH2CN Butanenitrile 1A'Cs
1236 NH(C2H5)2 diethylamine 1A'Cs
1237 NC4H12+ tetramethyl ammonium cation 1A1Td
1238 C3O2 Carbon suboxide 1ΣGD∞h
1239 B2O3 diboron trioxide   
1240 B2O3 diboron trioxide   
1241 MgCO3 Magnesium Carbonate 1A1C2v
1242 BeCO3 Beryllium Carbonate 1A1C2v
1243 ONONO Nitrosyl nitrite 1A1C2v
1244 HOONO2 peroxy nitric acid 1AC1
1245 HSO4- bisulfate anion 1A'Cs
1246 C3H2O2 Propiolic acid 1A'Cs
1247 CHOCOOH oxo acetic acid 1A'Cs
1248 CHOOCHO diformyl ether   
1249 H2SeO4 Selenic acid 1AC2
1250 C3H3NO Isoxazole 1A'Cs
1251 C3H3NO Oxazole 1A'Cs
1252 C3H3NS Thiazole   
1253 H3PO4 Phosphoric Acid 1AC3
1254 C4H4O Furan 1A1C2
1255 CH3COCCH 3-butyn-2-one 1A'Cs
1256 C4H4Se selenophene   
1257 C3H4O2 Methyl glyoxal 1A'Cs
1258 HOCHCCHOH allenediol 1AC2
1259 C2H4O3 1,2,3-trioxolane 1A'Cs
1260 HOCH2COOH Hydroxyacetic acid 1ACs
1261 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1262 CH3OCH2CN Methoxyacetonitrile 1AC1
1263 CH3SO2NH2 methanesulfonamide 1A'Cs
1264 CH2CHOCHCH2 Vinyl ether 1AC1
1265 CH2CHSCHCH2 Divinyl sulfide   
1266 CH3CH2COOH Propanoic Acid 1A'Cs
1267 HCOOC2H5 Ethyl formate 1A'Cs
1268 C2H6O2S Dimethyl sulfone 1A1C2v
1269 C3H7NO dimethylformamide 1A'Cs
1270 C4H8S Thiophene, tetrahydro- 1AC1
1271 C4H10O 1-Butanol 1A'Cs
1272 C4H10O Ethoxy ethane 1A1C2v
1273 C4H10O Methyl propyl ether 1AC1
1274 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1275 C4H9SH 1-Butanethiol   
1276 BrONO2 Bromine nitrate 1A'Cs
1277 SO2F2 Sulfuryl fluoride 1A1C2v
1278 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1279 CF2Cl2 difluorodichloromethane 1A1C2v
1280 TiF4 Titanium tetrafluoride 1A1Td
1281 CF3Br Bromotrifluoromethane 1A1C3v
1282 GeF4 Germanium tetrafluoride 1A1Td
1283 CCl4 Carbon tetrachloride 1A1Td
1284 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1285 CBrCl2F bromodichlorofluoromethane   
1286 CBrCl3 Methane, bromotrichloro- 1A1C3v
1287 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1288 GeCl4 Germanium Tetrachloride 1A1Td
1289 CBr2ClF dibromochlorofluoromethane   
1290 CBr2Cl2 dibromodichloromethane 1A1C2v
1291 CFBr3 fluorotribromomethane 1A1C3v
1292 CBr3Cl tribromochloromethane 1A1C3v
1293 GeBr4 Germanium tetrabromide   
1294 ClOF3 Chlorine trifluoride oxide 1A'Cs
1295 SF4 Sulfur tetrafluoride 1A1C2v
1296 SeF4 Selenium tetrafluoride   
1297 SCl4 Sulfur tetrachloride   
1298 HClO4 perchloric acid 1ACs
1299 CF3OH trifluoromethanol 1A'Cs
1300 CH2ClCCCl 1,3-dichloropropyne   
1301 CHCl2CCH 3,3-dichloropropyne   
1302 CHCl2CHO dichloroacetaldehyde   
1303 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1304 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1305 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1306 SiCl3CH3 methyltrichlorosilane 1A1C3v
1307 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1308 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1309 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1310 CH2FCH2CH2F 1,3-difluoropropane   
1311 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1312 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1313 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1314 C2H2N2O Furazan   
1315 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1316 NH3BF3 Amminetrifluoroboron 1A1C3v
1317 C6H2 hexatriyne 1ΣgD∞h
1318 C6H4 Benzyne 1A1C2v
1319 C6H5- phenyl anion 1A1C2v
1320 C6H6 Prismane   
1321 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1322 C6H6 Benzene 1A1gD6h
1323 C6H6 Benzvalene 1A1C2v
1324 C6H6 Dewar Benzene   
1325 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1326 C6H6 Trimethylenecycopropane 1A'D3h
1327 C6H7+ benzene, protonated 1A1C2v
1328 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1329 C6H10 1,5-Hexadiene 1AgC2
1330 C6H10 3-Hexyne 1A1C2v
1331 C4H6(CH3)2 1,1-dimethylcyclobutane 1A'Cs
1332 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1333 C6H12 (E)-hex-3-ene 1AGCi
1334 C6H12 (Z)-hex-2-ene 1AC1
1335 C6H12 (Z)-hex-3-ene 1AC2
1336 C6H12 2,3-dimethylbut-1-ene 1A'C2
1337 C6H12 Cyclohexane 1Atwist boat
1338 C6H12 hex-1-ene 1A'Cs
1339 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1340 C4H2N2 Fumaronitrile 1AgC2h
1341 C2H2N4 sym-tetrazine 1AgD2h
1342 B3N3H6 borazine 1A1'D3h
1343 C5H6N+ Pyridinium 1A1C2v
1344 Na2CO3 Sodium Carbonate 1A1C2v
1345 MgSO4 Magnesium Sulfate 1A1C2v
1346 C3H2O3 vinylene carbonate   
1347 C2H2O4 Oxalic Acid 1AgC2h
1348 C2H4N2S2 Ethanedithioamide 1AGC2h
1349 C2H4CO3 Ethylene carbonate 1A1C2v
1350 C2H4CO3 Ethylene carbonate 1AC2
1351 C2H4O4 Formic acid dimer 1AGC2h
1352 C5H6O 2H-Pyran   
1353 C5H6O 2-methylfuran 1A'Cs
1354 C5H6O 3-Methylfuran 1A'Cs
1355 C5H6O Pentadienal   
1356 C4H6O2 γ–Butyrolactone 1AC1
1357 C4H6O2 2,3-Butanedione 1AgC2h
1358 C4H6O2 Crotonic Acid 1A'Cs
1359 C3H6O3 1,3,5-Trioxane 1A1C1
1360 C3H6S3 1,3,5-Trithiane 1A1C3v
1361 C3H7ONO Propyl nitrite 1AC1
1362 C5H8O Cyclopentanone 1AC2
1363 C5H8O Methyl cyclopropyl ketone 1A'Cs
1364 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1365 C4H8O2 1,3-Dioxane 1A'Cs
1366 C4H8O2 Ethyl acetate 1A'Cs
1367 C5H10O 2-methylbutyraldehyde 1AC1
1368 C5H10O 3-Pentanone 1A1C2v
1369 C4F2 difluorobutadiyne   
1370 ClCOClCO Oxalyl chloride 1AGC2h
1371 B2Cl4 Diboron tetrachloride 1A1D2
1372 C2ClF3 Ethene, chlorotrifluoro-   
1373 CF2CCl2 difluorodichloroethylene 1A1C2v
1374 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1375 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1376 C2Br4 tetrabromoethene   
1377 CF3OF Trifluoromethylhypofluorite 1A'Cs
1378 SiF5- silicon pentafluoride anion   
1379 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1380 PF5 Phosphorus pentafluoride 1A1'D3h
1381 AsF5 Arsenic pentafluoride 1A1'D3h
1382 SF5 Sulfur pentafluoride 2A1C4v
1383 SF5+ pentafluoro sulfur cation 1A1'D3h
1384 ClF5 chlorinepentafluoride 1A1C4v
1385 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1386 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1387 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1388 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1389 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1390 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1391 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1392 C4H3ClO Furan, 2-chloro 1A'Cs
1393 C4H3ClO Furan,3-chloro 1A'Cs
1394 C4H8O2 Butanoic acid 1AC1
1395 C7H7 cycloheptatrienyl radical 2A2C2v
1396 C7H7+ cycloheptatrienyl cation 1A1'D7h
1397 C7H14 cycloheptane 1AC2
1398 CH(CN)3 tricyanomethane   
1399 HN=C=C(CN)2 Dicyanoketenimine   
1400 C4H2O3 Maleic Anhydride 1A1C2v
1401 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1402 C5H4O2 furfural 1A'OCCO cis
1403 C5H4O2 furfural 1A'OCCO trans
1404 C6H6O 2,5-Cyclohexadienone 1A1C2v
1405 HO2CCHNH2CH2OH Serine 1AC1
1406 C5H8O2 Acetylacetone 1AC2
1407 C7H10 Norbornene   
1408 C6H12O Oxepane   
1409 F2CCCF2 tetrafluoroallene   
1410 CF3COO- trifluoro acetate anion 1A'Cs
1411 PF6 Hexafluorophosphate neutral 2B2C2v
1412 PF6- Hexafluorophosphate ion 1A1GOh
1413 SF6 Sulfur Hexafluoride 1A1GOh
1414 SeF6 Selenium hexafluoride 1A1GOh
1415 SF5Cl sulfur chloropentafluoride 1A1C4v
1416 CF3CHF2 pentafluoroethane 1A'Cs
1417 C8H6 Calicene 1A1C2v
1418 C8H8 cubane 1A1GOh
1419 C8H14 Bicyclo[2.2.2]octane 1A1D3
1420 C6H12N2 Triethylenediamine 1A1'D3h
1421 C6H12N2 Triethylenediamine 1A1D3
1422 S4N4 Tetrasulfur tetranitride   
1423 C6H5CHO benzaldehyde 1A'Cs
1424 C5H9NO2 Proline 1AC1
1425 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1426 C4F4 tetrafluorcyclobutadiene 1AGC2h
1427 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1428 C2Cl6 hexachloroethane 1A1gD3d
1429 C6H4F2 orthodifluorobenzene 1A1C2v
1430 C6H4F2 1,4-difluorobenzene 1AgD2h
1431 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1432 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1433 C6H4Cl2 1,4-dichlorobenzene   
1434 C6H5NO nitrosobenzene 1A'Cs
1435 C9H12 n-propyl benzene 1A'Cs
1436 C(CN)4 tetracyanomethane 1A1Td
1437 C3H3N3O3 cyanuric acid 1A1'D3h
1438 C3F6 hexafluoropropene   
1439 C8H18O 1-Octanol   
1440 C10H8 Azulene 1A1C2v
1441 C10H8 naphthalene 1AgD2h
1442 C10H10 bullvalene   
1443 C10H22 Decane 1AGC2h
1444 C4F6 perfluorobutadiene 1AgC2h
1445 C4F6 perfluorobutadiene 1AC2
1446 C3F8 perfluoropropane 1A1C2v
1447 B12H12-- Dodecahydrododecaborate(2-)   
1448 C12H8 biphenylene 1AgD2h
1449 S2F10 disulphur decafluoride   
1450 C13H10 Fluorene   
1451 C14H14 Bibenzyl 1AC2
1452 C12H10N2 azobenzene 1AGC2h
1453 C6H5COC6H5 benzophenone 1AC2
1454 C19H16 Triphenylmethane 1AC3

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 H3+ hydrogen trimer cation h3+  
4 He- Helium atom anion he-  
5 HeH Helium hydride heh  
6 K Potassium atom k  
7 K- Potassium atom anion k-  
8 K+ Potassium atom cation k+  
9 Cu Copper atom cu  
10 Cu- Copper atom anion cu-  
11 Cu+ Copper atom cation cu+  
12 NaH- sodium hydride anion nah-  
13 KH Potassium hydride kh  
14 KH+ Potassium hydrogen cation kh+  
15 CuH Copper monohydride cuh  
16 Ca Calcium atom ca  
17 Ca- Calcium atom anion ca-  
18 Ca+ Calcium atom cation ca+  
19 Zn Zinc atom zn  
20 Zn- Zinc atom anion zn-  
21 Zn+ Zinc atom cation zn+  
22 MgH- magnesium monohydride anion mgh-  
23 MgH+ magnesium monohydride cation mgh+  
24 CaH Calcium monohydride cah  
25 CaH+ Calcium monohydride cation cah+  
26 ZnH Zinc monohydride znh  
27 CaH2 Calcium Hydride cah2  
28 ZnH2 Zinc hydride znh2  
29 BH+ boron monohydride cation bh+  
30 AlH- aluminum monohydride anion alh-  
31 AlH+ aluminum monohydride cation alh+  
32 AlH2- aluminum dihydride anion alh2-  
33 AlH2+ aluminum dihydride cation alh2+  
34 BH3- boron trihydride anion bh3-  
35 AlH4- Aluminum tetrahydride anion alh4-  
36 Ti Titanium atom ti  
37 Ti- Titanium atom anion ti-  
38 Ti+ Titanium atom cation ti+  
39 Sn Tin atom sn  
40 Sn+ Tin cation sn+  
41 SiH2- silicon dihydride anion sih2-  
42 SiH2+ silicon dihydride cation sih2+  
43 SiH3- Silyl anion sih3-  
44 CH4+ Methane cation ch4+  
45 SnH4 Stannane snh4  
46 Sb Antimony atom sb  
47 PH- phosphorus monohydride anion ph-  
48 PH+ phosphorus monohydride cation ph+  
49 SbH Antimony monohydride sbh  
50 NH2- amino anion nh2-  
51 PH2- Phosphino anion ph2-  
52 PH2+ Phosphino cation ph2+  
53 SbH3 Stibine sbh3  
54 Cr Chromium atom cr  
55 Te Tellurium atom te  
56 Te+ Tellurium atom cation te+  
57 TeH Telluryl radical teh  
58 H2Te Hydrogen Telluride h2te  
59 Mn Manganese atom mn  
60 I Iodine atom iodine  
61 I- Iodine atom anion iodine-  
62 I+ Iodine atom cation iodine+  
63 HI Hydrogen iodide hi  
64 HI+ Hydrogen iodide cation hi+  
65 H2F+ dihydrogen fluoride cation h2f+  
66 H2I+ Iodonium h2i+  
67 Fe Iron atom fe  
68 Xe Xenon atom xe  
69 XeH+ Xenon, protonated xeh+  
70 Co Cobalt atom cobalt  
71 Ni Nickel atom ni  
72 Li2- lithium diatomic anion li2-  
73 NaLi- lithium sodium anion lina-  
74 NaLi+ lithium sodium cation lina+  
75 LiK Lithium Potassium lik  
76 NaK Sodium Potassium nak  
77 NaK+ Sodium Potassium diatomic cation nak+  
78 K2 Potassium diatomic k2  
79 Cu2 Copper diatomic cu2  
80 Be2- Beryllium diatomic anion be2-  
81 Mg2- magnesium diatomic anion mg2-  
82 Mg2+ magnesium diatomic cation mg2+  
83 Ca2 Calcium diatomic ca2  
84 B2- Boron diatomic anion b2-  
85 Al2- aluminum diatomic anion al2-  
86 Al2+ aluminum diatomic cation al2+  
87 CaC Calcium monocarbide cac  
88 BC- boron monocarbide anion bc-  
89 BC+ boron monocarbide cation bc+  
90 SiC- silicon monocarbide anion sic-  
91 SiC+ silicon monocarbide cation sic+  
92 Si2- silcon diatomic anion si2-  
93 Si2+ silcon diatomic cation si2+  
94 C2H+ Ethynyl cation c2h+  
95 ZnCH2 Zinc methylene znch2  
96 CuCH3 monomethyl copper cuch3  
97 ZnCH3 Zinc monomethyl znch3  
98 CH3SiH3 methyl silane ch3sih3  
99 BeN- Beryllium mononitride anion ben-  
100 BN- boron nitride anion bn-  
101 AlN- aluminum mononitride anion aln-  
102 AlN+ aluminum mononitride cation aln+  
103 BN+ boron nitride cation bn+  
104 CP- carbon monophosphide anion cp-  
105 CP+ carbon monophosphide cation cp+  
106 SiN- silicon mononitride anion sin-  
107 SiN+ silicon mononitride cation sin+  
108 SiP- Silicon monophosphide anion sip-  
109 SiP+ Silicon monophosphide cation sip+  
110 TiN Titanium mononitride tin  
111 PN- phosphorus nitride anion pn-  
112 PN+ phosphorus nitride cation pn+  
113 P2- phosphorus diatomic anion p2-  
114 P2+ phosphorus diatomic cation p2+  
115 SbN Antimony nitride sbn  
116 HCN- Hydrogen cyanide anion hcn-  
117 NNH Dinitrogen monohydride nnh  
118 HPO+ Hydrogen phosphorus oxide cation hpo+  
119 P2H4 Diphosphine p2h4  
120 CH3PH2 Methyl phosphine ch3ph2  
121 CH3NH3+ protonated methylamine ch3nh3+  
122 LiO- lithium oxide anion lio-  
123 LiO+ lithium oxide cation lio+  
124 NaO- sodium oxide anion nao-  
125 NaO+ sodium oxide cation nao+  
126 KO Potassium monoxide ko  
127 KO+ Potassium monoxide cation ko+  
128 CuO Copper Monoxide cuo  
129 BeO- Beryllium monoxide anion beo-  
130 MgO- magnesium oxide anion mgo-  
131 MgO+ magnesium oxide cation mgo+  
132 CaO Calcium monoxide cao  
133 MgS- magnesium sulfide anion mgs-  
134 MgS+ magnesium sulfide cation mgs+  
135 CaS Calcium sulfide cas  
136 ZnO zinc monoxide zno  
137 BeS- Beryllium monosulfide anion bes-  
138 BeS+ Beryllium monosulfide cation bes+  
139 BO- boron monoxide anion bo-  
140 AlO- Aluminum monoxide anion alo-  
141 AlO+ aluminum monoxide cation alo+  
142 BS- boron monosulfide anion bs-  
143 BS+ boron monosulfide cation bs+  
144 AlS- aluminum monosulfide anion als-  
145 AlS+ aluminum monosulfide cation als+  
146 CS- carbon monosulfide anion cs-  
147 CS+ carbon monosulfide cation cs+  
148 SiO- silicon monoxide anion sio-  
149 SiO+ silicon monoxide cation sio+  
150 SiS- silicon monosulfide anion sis-  
151 SiS+ silicon monosulfide cation sis+  
152 CSe- Carbon monoselenide anion cse-  
153 CSe+ Carbon monoselenide cation cse+  
154 NS+ nitrogen sulfide cation ns+  
155 PO- phosphorus monoxide anion po-  
156 PO+ phosphorus monoxide cation po+  
157 PS- phosphorus monosulfide anion ps-  
158 PS+ phosphorus monosulfide cation ps+  
159 SO- sulfur monoxide anion so-  
160 S2- sulfur diatomic anion s2-  
161 S2+ sulfur diatomic cation s2+  
162 SeO- selenium monoxide anion seo-  
163 SeO+ selenium monoxide cation seo+  
164 SeS Selenium monosulfide ses  
165 SeS- selenium monosulfide anion ses-  
166 SeS+ selenium monosulfide cation ses+  
167 TeO Tellurium monoxide teo  
168 Se2- selenium diatomic anion se2-  
169 Se2+ selenium diatomic cation se2+  
170 Te2 Tellurium diatomic te2  
171 KOH Potassium hydroxide koh  
172 CaOH Calcium monohydroxide caoh  
173 HCS Thioformyl radical hcs  
174 HCS- Thioformyl anion hcs-  
175 HCS+ Thioformyl cation hcs+  
176 HNO- Nitrosyl hydride anion hno-  
177 HO2- Hydroperoxy anion ho2-  
178 CH3O Methoxy radical ch3o  
179 CH3S thiomethoxy ch3s  
180 CH3SeH Methane selenol ch3seh  
181 H2ONH3 Water Ammonia Dimer h2onh3  
182 LiCl- lithium chloride anion licl-  
183 LiCl+ lithium chloride cation licl+  
184 NaF- sodium fluoride anion naf-  
185 KF Potassium Fluoride kf  
186 NaCl- sodium chloride anion nacl-  
187 NaCl+ sodium chloride cation nacl+  
188 KCl Potassium Chloride kcl  
189 CuF Copper monofluoride cuf  
190 LiBr- lithium bromide anion libr-  
191 LiBr+ lithium bromide cation libr+  
192 CuCl Copper monochloride cucl  
193 NaBr- sodium bromide anion nabr-  
194 NaBr+ sodium bromide cation nabr+  
195 KBr Potassium Bromide kbr  
196 LiI Lithium Iodide lii  
197 NaI Sodium Iodide nai  
198 KI Potassium Iodide ki  
199 LiF- lithium fluoride anion lif-  
200 BeF+ Beryllium monofluoride cation bef+  
201 MgF- magnesium fluoride anion mgf-  
202 CaF Calcium monofluoride caf  
203 MgCl- magnesium monochloride anion mgcl-  
204 MgCl+ magnesium monochloride cation mgcl+  
205 CaCl calcium monochloride cacl  
206 ZnF- Zinc monofluoride anion znf-  
207 ZnF+ Zinc monofluoride cation znf+  
208 ZnCl Zinc monochloride zncl  
209 CaBr Calcium monobromide cabr  
210 BeCl- beryllium monochloride anion becl-  
211 BeCl+ beryllium monochloride cation becl+  
212 BF- Boron monofluoride anion bf-  
213 BF+ Boron monofluoride cation bf+  
214 AlF- Aluminum monofluoride anion alf-  
215 AlF+ Aluminum monofluoride cation alf+  
216 BCl- boron monochloride anion bcl-  
217 BCl+ boron monochloride cation bcl+  
218 AlCl- aluminum monochloride anion alcl-  
219 AlCl+ aluminum monochloride cation alcl+  
220 AlI Aluminum monoiodide ali  
221 CF- carbon monofluoride anion cf-  
222 CCl- carbon monochloride anion ccl-  
223 CCl+ carbon monochloride cation ccl+  
224 SiCl- silicon monochloride anion sicl-  
225 SiCl+ silicon monochloride cation sicl+  
226 NF- nitrogen monofluorine anion nf-  
227 NF+ nitrogen monofluoirde cation nf+  
228 NCl- nitrogen monochloride anion ncl-  
229 NCl+ nitrogen monochloride cation ncl+  
230 PF- phosphorus monofluoride anion pf-  
231 PF+ phosphorus monofluoride cation pf+  
232 PCl- phosphorus monochloride anion pcl-  
233 PCl+ phosphorus monochloride cation pcl+  
234 SbF Antimony monofluoride sbf  
235 SbCl Antimony monochloride sbcl  
236 ClO- chlorine monoxide anion clo-  
237 SF- sulfur monofluoride anion sf-  
238 SCl- sulfur monochloride anion scl-  
239 IO Iodine monoxide io  
240 ClF- clorine monofluoride anion clf-  
241 BrF- bromine fluoride anion brf-  
242 BrF+ bromine fluoride cation brf+  
243 BrCl- bromine chloride anion brcl-  
244 BrCl+ bromine chloride cation brcl+  
245 IF Iodine monofluoride if  
246 ICl Iodine monochloride icl  
247 IBr Iodine monobromide ibr  
248 I2 Iodine diatomic i2  
249 I2+ Iodine diatomic cation i2+  
250 HOI Hypoiodous acid hoi  
251 FHF Hydrogen difluoride fhf  
252 NH2F monofluoroamine nh2f  
253 CH3I methyl iodide ch3i  
254 SiH3I Silyl Iodide sih3i  
255 C3+ carbon trimer cation c3+  
256 C3H3 Propargyl radical propargyl  
257 C3H3- Propargyl anion c3h3-  
258 C3H3+ cyclopropenyl cation cpr+  
259 C3H3+ Propargyl cation c3h3+  
260 Zn(CH3)2 dimethyl zinc dmz  
261 SiH2(CH3)2 dimethylsilane dms  
262 KCN Potassium cyanide kcn  
263 CuCN Copper cyanide cucn  
264 N3- azide anion n3-  
265 HCNN diazomethyl radical hcnn  
266 CH2N2 diazirine ch2n2  
267 CH2NN diazomethane ch2nn  
268 CH3NC methyl isocyanide ch3nc  
269 NHCHNH2 aminomethanimine cn2h4  
270 C2H5N Aziridine c2h5n  
271 NH2BHNH2 diaminoborane nh2bhnh2  
272 CH3NHCH3 Dimethylamine ch3nhch3  
273 NH2CH2NH3+ diaminoethane, protonated pdam  
274 SCN- thiocyanide anion scn-  
275 N2O+ Nitrous oxide cation n2o+  
276 OCS+ Carbonyl sulfide cation cos+  
277 CS2+ Carbon disulfide cation cs2+  
278 SCTe Carbon sulfide Telluride scte  
279 NO2- Nitrogen dioxide anion no2-  
280 PO2+ Phosphorus dioxide cation po2+  
281 O3- Ozone anion o3-  
282 O3+ Ozone cation o3+  
283 SO2- Sulfur dioxide anion so2-  
284 SO2+ Sulfur dioxide cation so2+  
285 TeO2 Tellurium Dioxide teo2  
286 CS2H+ Carbon disulfide, protonated cs2h+  
287 HOCN cyanic acid hocn  
288 HCO2- formate anion hco2-  
289 HNNO nitrosoazane hnno  
290 HOCO+ Hydrocarboxyl cation hoco+  
291 HNO2+ nitrous acid cation hno2+  
292 CH2CO+ Ketene cation ch2co+  
293 HCCOH ethynol hccoh  
294 CH2O2 Dioxirane diox  
295 CH2CHO Vinyloxy radical ch2cho  
296 CH3CO Acetyl radical ch3co  
297 CH3CO- Acetyl anion ch3co-  
298 CH3CO+ acetyl cation ch3co+  
299 CH3OO methylperoxy radical ch3oo  
300 CH3OO- methylperoxy anion ch3oo-  
301 CH3OO+ methylperoxy cation ch3oo+  
302 CH2CHOH ethenol ch2choh  
303 NH3CHO+ Formamide, N-Protonated nh3cho+  
304 CH3OOH Methyl peroxide ch3ooh  
305 H2OH2CO water formaldehyde dimer h2oh2co  
306 CH3OHH2O methanol water dimer ch3ohh2o  
307 H2OCH3OH water methanol dimer h2och3oh  
308 ZnF2 Zinc difluoride znf2  
309 ICN Cyanogen iodide icn  
310 CaCl2 Calcium Chloride cacl2  
311 ZnCl2 Zinc dichloride zncl2  
312 CaBr2 Calcium dibromide cabr2  
313 CaF2 Calcium difluoride caf2  
314 INO Nitrosyl iodide ino  
315 CF2- Difluoromethylene anion cf2-  
316 CF2+ Difluoromethylene cation cf2+  
317 CCl2+ dichloromethylene cation ccl2+  
318 ClOO+ chloroperoxy cation cloo+  
319 OClO+ Chlorine dioxide cation oclo+  
320 NF2+ Difluoroamino cation nf2+  
321 SF2+ sulfur difluoride cation sf2+  
322 I3- triiodide i3-  
323 HCCF+ fluoroacetylene cation hccf+  
324 HFCO formyl fluoride hfco  
325 CH2FCl fluorochloromethane ch2fcl  
326 CH2FI fluoroiodomethane ch2fi  
327 CH2ClI chloroiodomethane ch2cli  
328 CH2BrI bromoiodomethane ch2bri  
329 CH2I2 Diiodomethane ch2i2  
330 CH2CHF+ fluoroethene cation ch2chf+  
331 C2H3Cl Ethene, chloro- ch2chcl  
332 C2H3Br vinyl bromide c2h3br  
333 C2H3I Vinyl iodide c2h3i  
334 CH3OCl methyl hypochlorite ch3ocl  
335 C2H5F fluoroethane c2h5f  
336 CH3CH2Cl Ethyl chloride c2h5cl  
337 CH3SiFH2 fluoromethylsilane ch3sifh2  
338 C2H5I Ethyl iodide c2h5i  
339 XeF2 Xenon difluoride xef2  
340 C4+ Carbon tetramer cation c4+  
341 C2H3CCH 1-Buten-3-yne c2h3cch  
342 H2CCCCH2 Butatriene h2cccch2  
343 C4H6 Cyclobutene c822355  
344 C4H6 Methylenecyclopropane c6142730  
345 CH2CCHCH3 1,2-Butadiene butad12  
346 CH3CCCH3 2-Butyne c503173  
347 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
348 CH3CHCHCH3 2-Butene, (E)- bute2e  
349 CH3CHCHCH3 2-Butene, (Z)- bute2z  
350 B(CH3)3 trimethylborane bme3  
351 Al(CH3)3 trimethyl aluminum tma  
352 C(CH3)3 Tert-butyl radical tbutyl  
353 CH2CH(CH3)2 Isobutyl radical isobutyl  
354 CH3CHCH2CH3 2-Butyl radical butyl2  
355 CH3CH(CH3)CH3 Isobutane isobutane  
356 SiH(CH3)3 trimethylsilane trimsi  
357 C2N2+ Cyanogen cation c2n2+  
358 HCCCN Cyanoacetylene hcccn  
359 C3H3N acrylonitrile ch2chcn  
360 C3H7N Cyclopropylamine cpram  
361 C3H7N Azetidine azet  
362 C2H8N2 Ethylenediamine ethdiam  
363 CH3CH(NH2)CH3 2-Propanamine pram2  
364 N(CH3)3 Trimethylamine trimeam  
365 As(CH3)3 trimethyl arsine tmas  
366 Li2O2 dilithium dioxide li2o2  
367 K2O2 dipotassium dioxide k2o2  
368 CO3-- carbonate co3--  
369 SO3- Sulfur trioxide anion so3-  
370 SO3+ Sulfur trioxide cation so3+  
371 TeO3 Tellurium trioxide teo3  
372 HCO3- bicarbonate anion hco3-  
373 C2H2CO cyclopropenone c2h2co  
374 HCCCHO 2-propynal hcccho  
375 C2H2O2+ Ethanedial cation c2h2o2+  
376 H2CS3 thiocarbonic acid h2cs3  
377 C2H3NO Nitrosoethylene c2h3no  
378 CH3COO- acetate anion ch3coo-  
379 CH3ONO Methyl nitrite ch3ono  
380 C3H4O 2-Propyn-1-ol c107197  
381 C3H4O allenol c9000071  
382 C3H4O Cyclopropanone cpone  
383 C3H4O Methylketene c6004440  
384 NH2CONH2+ Urea cation urea+  
385 NH2CSNH2 Thiourea thiourea  
386 C2H4O2 1,3-dioxetane c2h4o2  
387 CH3COOH Acetic acid ch3cooh  
388 CH3OCHO methyl formate ch3ocho  
389 CHOCH2OH hydroxy acetaldehyde haa  
390 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
391 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
392 HCOOHH2O Formic acid water dimer hcoohh2o  
393 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
394 CH3CONH2 Acetamide acetamide  
395 C2H5OO ethylperoxy radical c2h5oo  
396 C3H6O Propylene oxide prox  
397 C3H6S Thietane thietane  
398 C3H6S Thiirane, methyl- methiirane  
399 C2H6O2 1,2-Ethanediol ethdiol  
400 CH3OOCH3 dimethylperoxide dmp  
401 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
402 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
403 CH3COHCH3+ acetone, protonated acetoneh+  
404 CH3CHOHCH3 Isopropyl alcohol isoproh  
405 C3H7SH 1-Propanethiol prsh  
406 CH3CHSHCH3 2-Propanethiol isoprsh  
407 CH3SCH2CH3 Ethane, (methylthio)- etsme  
408 H2OCH3OCH3 water dimethylether dimer h2och3och3  
409 Na2F2 Sodium Fluoride Dimer na2f2  
410 C2Cl2+ dichloroacetylene cation c2cl2+  
411 AlBr3 Aluminum Bromide albr3  
412 ClO3 Chlorine trioxide clo3  
413 ClO3- chlorate anion clo3-  
414 BrO3- Bromate anion bro3-  
415 CCl3 Trichloromethyl radical ccl3  
416 CCl3- Trichloromethyl anion ccl3-  
417 CCl3+ Trichloromethyl cation ccl3+  
418 SiCl3+ trichlorosilyl cation sicl3+  
419 SeOCl2 selenium oxychloride seocl2  
420 NF3+ Nitrogen trifluoride cation nf3+  
421 SbF3 Antimony Trifluoride sbf3  
422 SbCl3 Antimony Trichloride sbcl3  
423 AsBr3 Arsenic tribromide asbr3  
424 NI3 Nitrogen triiodide ni3  
425 PI3 Phosphorus triiodide pi3  
426 IF3 iodone trifluoride if3  
427 CHF2Cl difluorochloromethane chf2cl  
428 CHFCl2 fluorodichloromethane chfcl2  
429 SiHCl3 Trichlorosilane sihcl3  
430 CHF2I difluoroiodomethane chf2i  
431 CHFClI fluorochloroiodomethane chfcli  
432 CHCl2I dichloroiodomethane chcl2i  
433 CHBr3 bromoform chbr3  
434 CHI3 Iodoform chi3  
435 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
436 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
437 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
438 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
439 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
440 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
441 C2H2Br2 1,1-dibromoethene c2h2br2  
442 CH2FCHO Fluoroacetaldehyde ch2fcho  
443 CH3COF Acetyl fluoride ch3cof  
444 CH2ClCHO chloroacetaldehyde ch2clcho  
445 CH3COCl Acetyl Chloride ch3cocl  
446 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
447 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
448 CH2CFCH3 2-fluoropropene 2fpro  
449 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
450 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
451 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
452 CH3CH2CH2Br n-propyl bromide prbr  
453 CH3CHBrCH3 i-propyl bromide iprbr  
454 C3H9O+ trimethyl oxonium cation c3h9o+  
455 C5H5- cylopentadienyl anion c5h5-  
456 C5H6 1,3-Cyclopentadiene c542927  
457 C5H6 1-Buten-3-yne, 2-methyl- c78808  
458 C5H6 3-Penten-1-yne, (E)- c2004695  
459 C5H6 3-Penten-1-yne, (Z)- c1574409  
460 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
461 C5H6 Cyclopropylacetylene c6746947  
462 C5H7 1,3-pentadienyl radical pdyl  
463 C5H8 1,2-Butadiene, 3-methyl- c598254  
464 C5H8 1,2-Pentadiene c591957  
465 C5H8 1,3-Butadiene, 2-methyl- c78795  
466 C5H8 1,3-Pentadiene, (E)- c2004708  
467 C5H8 1,3-Pentadiene, (Z)- c1574410  
468 C5H8 1,4-Pentadiene c591935  
469 C5H8 2,3-Pentadiene c591968  
470 C5H8 Cyclobutane, methylene- c1120565  
471 C5H8 Cyclopentene c142290  
472 CH3CCCH2CH3 2-Pentyne 2pentyne  
473 C5H10 1-Butene, 2-methyl- c563462  
474 C5H10 2-Butene, 2-methyl- c513359  
475 C5H10 2-Pentene, (E)- c646048  
476 C5H10 2-Pentene, (Z)- c627203  
477 C5H10 Cyclopentane c287923  
478 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
479 CH2CHCH2CH2CH3 1-pentene pentene  
480 C5H11 2-Methylbut-2-yl radical c4348350  
481 C5H12 Butane, 2-methyl- buta2  
482 C5H12 Pentane pentane  
483 C5H12 Propane, 2,2-dimethyl- neopentane  
484 Si(CH3)4 tetramethylsilane tms  
485 N2O3 Dinitrogen trioxide n2o3  
486 C3H2N2 Malononitrile c3h2n2  
487 C2H3N3 1H-1,2,4-Triazole c288880  
488 C3H4N2 1H-Pyrazole 1hpyraz  
489 C4H5N (E)-2-Butenenitrile c627269  
490 C4H5N (Z)-2-Butenenitrile c1190767  
491 C4H5N 2H-pyrrole pyrrole2  
492 C4H5N 3H-pyrrole pyrrole3  
493 C4H5N Cyclopropanecarbonitrile c5500210  
494 CH2CHCH2CN Allylcyanide ch2chch2cn  
495 C3H6N2 3-Aminopropionitrile c151188  
496 C5H8 Bicyclo[2.1.0]pentane c185944  
497 C5H8 Spiropentane c157404  
498 C4H9N Cyclobutylamine cbam  
499 C4H9N Pyrrolidine pyrrolidine  
500 C3H10N2 1,2-Diaminopropane diampr12  
501 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
502 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
503 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
504 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
505 C3O2+ Carbon suboxide cation c3o2+  
506 CaCO3 Calcium Carbonate caco3  
507 PO4--- phosphate po4---  
508 SO4-- sulfate so4--  
509 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
510 H2SO4 Sulfuric acid h2so4  
511 CH3C(O)OO acetyl peroxy radical ch3coo2  
512 CH3NO3 Methyl nitrate ch3no3  
513 C4H4O+ Furan cation furan+  
514 C4H4S Thiophene furans  
515 C3H4O2 β–Propiolactone beta  
516 C3H4O2 2-Propenoic acid propenoic2  
517 C3H4O2 propanedial propanedial  
518 C3H4O2 propenalol propenalol  
519 C2H4O3 trioxolane124 triox  
520 CH2CHCONH2 Acrylamide c79061  
521 CH5N3S Hydrazinecarbothioamide c79196  
522 H2NCH2COOH Glycine glycine  
523 C4H6O cis-2-butenal butenal2c  
524 C4H6O Cyclobutanone cbutone  
525 C4H6O Furan, 2,3-dihydro- furan23h  
526 C4H6O Furan, 2,5-dihydro- furan25h  
527 CHOCHCHCH3 2-Butenal butenal2  
528 C4H6S Thiophene, 2,3-dihydro- thiop23h  
529 C4H6S Thiophene, 2,5-dihydro- thiop25h  
530 C2H6N2O Urea, methyl- c598505  
531 C3H6O2 1,3-Dioxolane dioxolane  
532 CH3COOCH3 methyl acetate aame  
533 CH3SSSCH3 dimethyl trisulfide c2h6s3  
534 C3H7NO Propanamide propanam  
535 C2H3OC2H5 Ethene, ethoxy- c109922  
536 C4H8O Cyclobutanol c2919235  
537 C4H8O Furan, tetrahydro- thf  
538 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
539 CH3COCH2CH3 2-Butanone buta2one  
540 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
541 CHOCH2CH2CH3 Butanal butanal  
542 C3H8O2 1,3-Propanediol c504632  
543 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
544 C3H8O2 Methane, dimethoxy- c109875  
545 C3H8O2 Propylene glycol c57556  
546 C3H8S2 1,3-Propanedithiol c109808  
547 C4H10O 1-Propanol, 2-methyl- c78831  
548 C4H10O 2-Butanol, (.+/-.)- butanol2  
549 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
550 C4H10O Propane, 2-methoxy- c598538  
551 C4H10O+ 1-Butanol cation butanol1+  
552 C2H5SC2H5 Diethyl sulfide etset  
553 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
554 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
555 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
556 FNO3 Fluorine nitrate fno3  
557 ClONO2 Chlorine nitrate clono2  
558 TiCl4 Titanium tetrachloride ticl4  
559 ClO4- perchlorate anion clo4-  
560 BF4- tetrafluoroboron anion bf4-  
561 ClFO3 Perchloryl fluoride clfo3  
562 SO2Cl2 Sulfuryl chloride so2cl2  
563 F3NO Nitrogen trifluoride oxide f3no  
564 F3PO Phosphoryl fluoride pf3o  
565 Cl3PO Phosphoryl chloride pcl3o  
566 CF4 Carbon tetrafluoride cf4  
567 SiF4 Silicon tetrafluoride sif4  
568 CFCl3 Trichloromonofluoromethane cfcl3  
569 CCl4+ Carbon tetrachloride cation ccl4+  
570 SiCl4 Silane, tetrachloro- sicl4  
571 CF3I trifluoroiodomethane cf3i  
572 CCl3I trichloroiodomethane ccl3i  
573 CFClBrI fluorochlorobromoiodomethane cfclbri  
574 CF2I2 difluorodiiodomethane cf2i2  
575 CBr4 Carbon tetrabromide cbr4  
576 CCl2I2 dichlorodiiodomethane ccl2i2  
577 SiBr4 Silicon tetrabromide sibr4  
578 CBr3I tribromoiododmethane cbr3i  
579 CI4 tetraiodomethane ci4  
580 SiI4 silicon tetraiodide sii4  
581 C2HF3 Trifluoroethylene c2hf3  
582 C2HF3+ Trifluoroethylene cation c2hf3+  
583 CHClCCl2 Trichloroethylene chclccl2  
584 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
585 HSO3F Fluorosulfonic acid hso3f  
586 CHClCCHCl 1,3-dichloroallene chclcchcl  
587 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
588 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
589 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
590 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
591 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
592 NH3BCl3 Amminetrichloroboron nh3bcl3  
593 C3H5ClO Oxirane, (chloromethyl)- c106898  
594 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
595 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
596 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
597 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
598 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
599 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
600 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
601 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
602 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
603 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
604 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
605 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
606 C4H9F 1-fluorobutane butaf1  
607 CH3CHFCH2CH3 2-fluorobutane butaf2  
608 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
609 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
610 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
611 XeF4 Xenon tetrafluoride xef4  
612 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
613 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
614 C6H5 phenyl phenyl  
615 C6H6 2,4-Hexadiyne hexadiyne  
616 C6H6 3,4-Dimethylenecyclobutene cb34m  
617 C6H6+ Benzene cation c6h6+  
618 C6H8 (E)-hexa-1,3,5-triene c821078  
619 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
620 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
621 C6H8 1,3-Cyclohexadiene cyhexadiene13  
622 C6H8 1,4-Cyclohexadiene cyhexadiene14  
623 C6H8 3-Methylenecyclopentene c930267  
624 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
625 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
626 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
627 C6H10 1,3-Hexadiene, (E)- hexdi13e  
628 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
629 C6H10 1,4-Hexadiene, (E)- hexdi14t  
630 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
631 C6H10 1-Butyne, 3,3-dimethyl- c917920  
632 C6H10 1-Hexyne hexyne1  
633 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
634 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
635 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
636 C6H10 2-Hexyne c764352  
637 C6H10 cyclohexene cyclohexene  
638 C6H10 Cyclopentene, 1-methyl- c693890  
639 C6H10 Cyclopentene, 3-methyl- c1120623  
640 C6H10 Cyclopentene, 4-methyl- c1759815  
641 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
642 C6H12 (E)-2-Hexene e2hexene  
643 C6H12 (E)-3-methylpent-2-ene c616126  
644 C6H12 (Z)-3-methylpent-2-ene c922623  
645 C6H12 2,3-dimethyl-but-2-ene tmeet  
646 C6H12 3-methylenepentane c760214  
647 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
648 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
649 C6H12 Cyclopentane, methyl- c96377  
650 C6H12 Ethylcyclobutane c4806615  
651 C6H14 Butane, 2,2-dimethyl- buta22  
652 C6H14 Butane, 2,3-dimethyl- buta23  
653 C6H14 Hexane hexane  
654 C6H14 Pentane, 2-methyl- penta2  
655 C6H14 Pentane, 3-methyl- penta3  
656 C4N2 2-Butynedinitrile c4n2  
657 C3H3N3 1,3,5-Triazine triazine135  
658 CH3N5 5-Aminotetrazole c4418615  
659 C4H4N2 1,3-Diazine diazine13  
660 C4H4N2 Pyrazine pyrazine  
661 C4H4N2 Pyridazine pyridazine  
662 C4H4N2 Succinonitrile c110612  
663 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
664 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
665 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
666 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
667 C5H5N E-2,4-pentadienenitrile bdcn  
668 C5H5N Pyridine pyridine  
669 C6H6 Fulvene fulvene  
670 C4H6N2 1H-Imidazole, 2-methyl- c693981  
671 C5H7N (E)-2-Pentenenitrile c26294984  
672 C5H7N (E)-3-Pentenenitrile c16529661  
673 C5H7N (Z)-2-Pentenenitrile c25899507  
674 C5H7N 1H-Pyrrole, 1-methyl- c96548  
675 C5H7N Cyclobutanecarbonitrile c4426113  
676 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
677 C5H9N Butanenitrile, 2-methyl- c18936179  
678 C5H9N Pentanenitrile c110598  
679 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
680 C6H10 Bicyclo[3.1.0]hexane c285585  
681 C5H11N Cyclopentanamine cypentam  
682 C5H11N Piperidine piper  
683 C4H12N2 1,2-Butanediamine c4426486  
684 C4H12N2 2-Methyl-1,2-propanediamine c811938  
685 Li2CO3 Lithium Carbonate li2co3  
686 C2O4-- oxalate anion c2o4  
687 N2O4 Dinitrogen tetroxide n2o4  
688 C2H3NO3 Oxamic acid oxamic  
689 C4H4O2 2(5H)-Furanone furanone  
690 C4H4O2 2-Oxetanone, 4-methylene- c674828  
691 C2H4N2O2 Oxalamide oxalamide  
692 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
693 C3H4S3 1,3-Dithiolane-2-thione c822388  
694 C4H5NO 3-Methylisoxazole isox3m  
695 C4H5NO Isoxazole, 5-methyl- c5765446  
696 C4H5NS 4-Methylthiazole c693958  
697 C2H5NO3 Nitric acid, ethyl ester c625581  
698 C5H6S Thiophene, 2-methyl- c554143  
699 C5H6S Thiophene, 3-methyl- c616444  
700 C4H6O2 2-Propenoic acid, methyl ester c96333  
701 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
702 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
703 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
704 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
705 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
706 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
707 C4H6OS Vinyl sulfoxide c1115157  
708 CH6N4S Carbonothioic dihydrazide thiacarb  
709 C2H6N2O2 (E)-Azodioxymethane c37765154  
710 C2H6N2O2 Dimethylnitroamine c4164287  
711 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
712 C2H6O3S Sulfurous acid, dimethyl ester c616422  
713 C4H7NO 2-Pyrrolidinone c616455  
714 C4H7NO Ethoxyacetonitrile etoaccn  
715 C4H7NO Methacrylamide c79390  
716 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
717 HCONH2CN2H4 formamide aminomethanimine dimer d13  
718 CH3CH(CH3)ONO Isopropyl nitrite c541424  
719 CH3CH(NH2)COOH Alanine alanine  
720 CH3NHCH2COOH Sarcosine sarcosine  
721 NH2CH2CH2COOH β–alanine betaalanine  
722 NH2COOC2H5 Urethane urethane  
723 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
724 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
725 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
726 NH2CONHC2H5 Urea, ethyl- c625525  
727 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
728 C4H8O2 1,4-Dioxane dioxan14  
729 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
730 C4H8OS s-Ethyl thioacetate c625605  
731 C3H8O3 1,2,3-Propanetriol glycerin  
732 C3H8O2S (Methylsulfonyl)ethane c594434  
733 C4H9NO Butanamide c541355  
734 C4H9NO Propanamide, 2-methyl- c563837  
735 C5H10O 2-Butanone, 3-methyl- c563804  
736 C5H10O 2H-Pyran, tetrahydro- c142687  
737 C5H10O 2-Pentanone mpk  
738 C5H10O Cyclopentanol c96413  
739 C5H10O Oxetane, 3,3-dimethyl- c6921353  
740 C5H10O Pentanal pal  
741 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
742 C5H10S 3-Ethylthio-1-propene c5296628  
743 C5H10S Cyclopentanethiol c1679078  
744 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
745 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
746 C4H10O2 1,1-Dimethoxyethane c534156  
747 C4H10O2 1,3-Butanediol budiol13  
748 C4H10O2 1,4-Butanediol budiol14  
749 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
750 C4H10OS Diethyl sulfoxide c70291  
751 C4H10S2 1,4-Butanedithiol budisl14  
752 C4H11NO Diethylhydroxylamine c3710847  
753 C5H12O 1-Butanol, 2-methyl- c137326  
754 C5H12O 1-Butanol, 3-methyl- c123513  
755 C5H12O 1-Pentanol pentanol1  
756 C5H12O 2-Butanol, 3-methyl- c598754  
757 C5H12O 2-Pentanol peol2  
758 C5H12O 3-Pentanol pentan3ol  
759 C5H12O Butane, 1-methoxy- meobu  
760 C5H12O Propane, 1-ethoxy- proet  
761 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
762 C5H12S 1-Butanethiol, 2-methyl- c1878188  
763 C5H12S 1-Butanethiol, 3-methyl- c541311  
764 C5H12S 1-Pentanethiol c110667  
765 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
766 C5H12S 2-Butanethiol, 2-methyl- c1679090  
767 C5H12S 2-Butanethiol, 3-methyl- c2084186  
768 C5H12S Butane, 1-(methylthio)- c628295  
769 C5H12S Ethyl propyl sulfide c4110503  
770 C5H12S Propane, 2-(ethylthio)- c5145993  
771 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
772 CF3CN Acetonitrile, trifluoro- cf3cn  
773 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
774 B2F4 Diboron tetrafluoride b2f4  
775 C2F4 Tetrafluoroethylene c2f4  
776 C2F4+ Tetrafluoroethylene cation c2f4+  
777 C2FCl3 fluorotrichloroethene c2fcl3  
778 C2Cl4 Tetrachloroethylene c2cl4  
779 PCl5 Phosphorus pentachloride pcl5  
780 SbCl5 Antimony pentachloride sbcl5  
781 BrF5 bromine pentafluoride brf5  
782 IF5 pentafluoroiodine if5  
783 CF3CHO trifluoroacetaldehyde cf3cho  
784 CCl3CHO trichloroacetaldehyde ccl3cho  
785 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
786 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
787 CF3COOH trifluoroacetic acid cf3cooh  
788 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
789 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
790 C4H8Cl2 1,4-Dichlorobutane c110565  
791 C4H8Cl2 Butane, 1,2-dichloro- c616217  
792 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
793 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
794 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
795 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
796 C5H11Cl Pentane, 1-chloro- pencl1  
797 C6H5CH2 benzyl radical benzyl  
798 C6H5CH3 toluene toluene  
799 C7H8 cycloheptatriene cht  
800 C7H8 Norbornadiene norbor  
801 C7H8 Quadricyclane qucy  
802 C7H12 Norbornane nor  
803 C7H16 2-methylhexane 2mhex  
804 C7H16 3-methylhexane hex3m  
805 C7H16 heptane heptane  
806 C6H7N 2-Methylpyridine mp  
807 C6H5NH2 aniline aniline  
808 C6H13N 2-Methylpiperidine pip2m  
809 C6H13N cyclohexanamine cham  
810 C6H15N triethylamine tea  
811 N2O5 Dinitrogen pentoxide n2o5  
812 C6H5O phenoxy radical phenoxy  
813 C5H5NO 2(1H)-Pyridinone c72762006  
814 C5H5NO 2(3H)-Pyridinone c9000048  
815 C5H5NO 2(5H)-Pyridinone c9000037  
816 C5H5NO 2-Pyridinol c109104  
817 C5H5NO 3(2H)-Pyridinone c9000004  
818 C5H5NO 3(4H)-Pyridinone c9000026  
819 C5H5NO 3(6H)-Pyridinone c9000015  
820 C5H5NO 3-Pyridinol c109002  
821 C5H5NO 4(1H)-Pryidinone c9000060  
822 C5H5NO 4(3H)-Pryidinone c9000059  
823 C5H5NO 4-Pyridinol c626642  
824 C6H5OH phenol phenol  
825 C6H6O 2,4-Cyclohexadienone c24599573  
826 C6H5SH Benzenethiol phsh  
827 C4H8O2S Sulfolane sulfolane  
828 CH(C2H3)3 trivinyl methane tvm  
829 C6H10O cyclohexanone chexo  
830 C6H12O hexanal c6h12o  
831 C3H7OC3H7 di-n-propyl ether propr  
832 CF3COF trifluoroacetyl fluoride cf3cof  
833 CF3COCl trifluoroacetyl chloride cf3cocl  
834 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
835 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
836 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
837 CCl3CHCl2 pentachloroethane ccl3chcl2  
838 C6H5F Fluorobenzene bzf  
839 C6H5Cl chlorobenzene bzcl  
840 C6H5Br bromobenzene bzbr  
841 C6H5CCH phenylacetylene phac  
842 C8H6 benzocyclobutadiene bcbd  
843 C8H6 Pentalene pentalene  
844 C6H5CHCH2 Styrene styrene  
845 C8H8 cyclooctatetraene cot  
846 C6H5CH2CH3 Ethylbenzene etbz  
847 CH3C6H4CH3 meta-xylene mxylene  
848 CH3C6H4CH3 paraxylene pxylene  
849 C8H16 cyclooctane cyclooct  
850 (CH3)3CC(CH3)3 tetramethylbutane tmb  
851 C8H18 Octane c8h18  
852 C6H5CN phenyl cyanide phcn  
853 C4O4-- squarate dianion c4o4--  
854 S8 Octasulfur s8  
855 C6H4O2 parabenzoquinone pbq  
856 C4H4N2O2 Uracil uracil  
857 C6H5OCH3 Anisole anisole  
858 C6H12O2 Methyl pivalate c598981  
859 C6H12O2 Hexanoic acid hexa  
860 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
861 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
862 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
863 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
864 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
865 C2F6 hexafluoroethane c2f6  
866 IF7 Iodine heptafluoride if7  
867 C6H4F2 metadifluorobenzene mdfb  
868 C9H8 Indene indene  
869 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
870 C9H20 Nonane nonane  
871 C5H4N4 purine purine  
872 C8H7N Indole indole  
873 C6H5NO2 Nitrobenzene c6h5no2  
874 C6H5COOH benzoic acid benzo  
875 CH3COC6H5 acetophenone acph  
876 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
877 C6H3F3 Benzene trifluoride 123 bzf3a  
878 C10H16 adamantane adamantane  
879 C6N4 Tetracyanoethylene tcne  
880 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
881 Fe(CO)5 Iron pentacarbonyl ipc  
882 Fe(C5H5)2 ferrocene fecp2  
883 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
884 C12H8 Acenaphthylene acenaph  
885 C12H10 biphenyl biphenyl  
886 C12H10 Heptalene heptalene  
887 C6H12O6 Inositol inositol  
888 C6F6 hexafluorobenzene c6f6  
889 C14H10 Anthracene anth  
890 C14H10 Phenanthrene phenanthrene  
891 C16H10 Pyrene pyrene  
892 C18H12 Tetracene tetracene  
893 C24H12 Coronene coronene  
894 C60 Buckminsterfullerene c60