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

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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 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 cation 2SKh
27 Mg Magnesium atom 1SKh
28 Mg- Magnesium atom anion 2PKh
29 Mg+ Magnesium atom cation 2SKh
30 BeH beryllium monohydride 2ΣC∞v
31 MgH magnesium monohydride 2ΣC∞v
32 TiH Titanium monohydride 4ΦC∞v
33 ZnH+ Zinc, protonated   
34 BeH2 beryllium dihydride 1ΣgD∞h
35 BeH2+ Beryllium dihydride cation 2ΣC∞v
36 BeH2+ Beryllium dihydride cation 2ΣuD∞h
37 BeH2+ Beryllium dihydride cation   
38 MgH2 magnesium dihydride 1ΣgD∞h
39 B Boron atom 2PKh
40 B Boron atom 4PKh
41 B+ Boron atom cation 1SKh
42 Al Aluminum atom 2PKh
43 Al- Aluminum atom anion 3PKh
44 Al+ Aluminum atom cation 1SKh
45 Sc Scandium atom 2DKh
46 Sc+ Scandium cation 3DKh
47 Ga Gallium atom 2P 
48 Ga- Gallium atom anion 3POh
49 Ga+ Gallium atom cation 1S 
50 BH Boron monohydride 1ΣC∞v
51 BH Boron monohydride 3ΠC∞v
52 BH- boron monohydride anion 4ΣC∞v
53 AlH aluminum monohydride 1ΣC∞v
54 ScH Scandium monohydride 1ΣC∞v
55 ScH+ Scandium monohydride cation 2ΣC∞v
56 GaH Gallium monohydride 1ΣC∞v
57 GaH+ Gallium monohydride cation 2ΣC∞v
58 BH2 boron dihydride 2A1C2v
59 BH2- boron dihydride anion 3B1C2v
60 BH2- boron dihydride anion 1A1C2v
61 BH2+ Boron dihydride cation 1ΣgD∞h
62 AlH2 aluminum dihydride 2A1C2v
63 BH3 boron trihydride 1A1'D3h
64 BH3+ boron trihydride cation 2B2C2v
65 BH3+ boron trihydride cation  C2v
66 AlH3 aluminum trihydride 1A1'D3h
67 AlH3- aluminum trihydride anion  C3v
68 AlH3+ aluminum trihydride cation 2A1C2v
69 ScH3 Scandium trihydride 1A1'D3h
70 ScH3 Scandium trihydride 1A1C3v
71 GaH3 Gallium trihydride 1A1'D3h
72 BH4 borohydride 2B2C2v
73 BH4- borohydride anion 1A1Td
74 C Carbon atom 3P0Kh
75 C Carbon atom 3P1Kh
76 C- Carbon atom anion 2DKh
77 C+ Carbon atom cation 2PKh
78 Si Silicon atom 3PKh
79 Si Silicon atom 1SKh
80 Si- Silicon atom anion 4SKh
81 Si+ Silicon atom cation 2PKh
82 Ge Germanium atom 3PKh
83 Ge- Germanium anion 4SKh
84 Ge+ Germanium cation 2PKh
85 CH Methylidyne 2Π1/2C∞v
86 SiH Silylidyne 2ΠC∞v
87 SiH- silicon monohydride anion 3ΣC∞v
88 SiH+ silicon monohydride cation 1ΣC∞v
89 GeH germylidene 2ΠC∞v
90 GeH+ Germaniun monohyrdide cation 1ΣC∞v
91 CH2 Methylene 3B1C2v
92 CH2 Methylene 3ΣGD∞h
93 CH2 Methylene 1A1C2v
94 CH2- methylene anion 2B1C2v
95 CH2+ methylene cation 2A1C2v
96 CH2+ methylene cation 2ΠD∞h
97 SiH2 silicon dihydride 1A1C2v
98 SiH2 silicon dihydride 3B1C2v
99 GeH2 germylene 1A1C2v
100 GeH2- germylene anion 2B1C2v
101 CH3 Methyl radical 2A1D3h
102 CH3- methyl anion 1A1C3v
103 CH3+ methyl cation 1A1'D3h
104 SiH3 Silyl radical 2A1C3v
105 SiH3+ Silyl cation 1A1'D3h
106 GeH3 Germyl radical 2A1C3v
107 GeH3+ germyl cation 1A1'D3h
108 CD4 methane-d4 1A1Td
109 CH2D2 methane-d2 1A1C2v
110 CH3D methane-d 1A1C3v
111 CH4 Methane 1A1Td
112 CH4- Methane anion 2A1Td
113 CH4- Methane anion 2A1C3v
114 CHD3 methane-d3 1A1C3v
115 SiH2D2 silane-d2   
116 SiH4 Silane 1A1Td
117 GeH4 Germane 1A1Td
118 SiH5+ Silane, protonated   
119 N Nitrogen atom 4SKh
120 N- Nitrogen atom anion 3SKh
121 N+ Nitrogen atom cation 3PKh
122 P Phosphorus atom 4SKh
123 P- Phosphorus atom anion 3PKh
124 P+ Phosphorus atom cation 3PKh
125 V Vanadium atom 4FKh
126 V+ Vanadium atom cation 5DKh
127 As Arsenic atomic 4SKh
128 As- Arsenic anion 3PKh
129 As+ Arsenic cation 3PKh
130 NH Imidogen 3Σ-C∞v
131 NH Imidogen 1Σ+C∞v
132 PH phosphorus monohydride 3Σ-C∞v
133 PH phosphorus monohydride 1ΔC∞v
134 AsH Arsenic monohydride 3ΣC∞v
135 AsH Arsenic monohydride 1ΣC∞v
136 AsH+ Arsenic monohydride cation 2ΠC∞v
137 ND2 Amidogen-d2 2B1C2v
138 NH2 Amino radical 2B1C2v
139 NH2+ Amino cation 3B1C2v
140 NH2+ Amino cation 1A1C2v
141 PH2 Phosphino radical 2B1C2v
142 AsH2 Arsenic dihydride 2A1C2v
143 AsH2+ Arsenic dihydride cation 1A1C2v
144 ND3 Ammonia-d3 1A1C3v
145 NH3 Ammonia 1A1C3v
146 NH3- Ammonia anion 2A1C3v
147 NH3+ ammonia cation 2A2"D3h
148 PH3 Phosphine 1A1C3v
149 PH3+ Phosphine cation 2A1C3v
150 AsH3 Arsine 1A1C3v
151 AsH3+ Arsine cation 2A1C3v
152 AsH4+ Arsonium   
153 NH4 Ammonium radical   
154 NH4+ ammonium cation 1A1Td
155 PH4 Phosphoranyl radical   
156 PH4+ phosphonium cation   
157 O Oxygen atom 3SKh
158 O- Oxygen atom anion 2PKh
159 O+ Oxygen atom cation 4SKh
160 S Sulfur atom 3PKh
161 S Sulfur atom   
162 S- Sulfur atom anion 2PKh
163 S+ Sulfur atom cation 4SKh
164 Se Selenium atom 3PKh
165 Se- Selenium atom anion 2PKh
166 Se+ Selenium atom cation 4SKh
167 DO Hydroxyl-d 2ΠC∞v
168 OH Hydroxyl radical 2ΠC∞v
169 OH- hydroxide anion 1ΣC∞v
170 OH+ hydoxyl cation 3ΣC∞v
171 OH+ hydoxyl cation 1ΣC∞v
172 DS Mercapto-d 2ΠC∞v
173 HS Mercapto radical 2ΠC∞v
174 HS- mercapto anion 1ΣC∞v
175 HS+ sulfur monohydride cation 3ΣC∞v
176 CrH Chromium hydride 6ΣC∞v
177 CrH+ Chromium hydride cation 5ΣC∞v
178 HSe Selenium monohydride 2ΠC∞v
179 HSe- selenium monohydride anion 1ΣC∞v
180 HSe+ selenium monohydride cation 3ΣC∞v
181 HSe+ selenium monohydride cation 1ΣC∞v
182 D2O Deuterium oxide 1A1C2v
183 H2O Water 1A1C2v
184 H2O- water anion 2A1C2v
185 H2O- water anion 2A'Cs
186 H2O+ water cation 2B1C2v
187 HDO Water-d1 1A1C2v
188 D2S Hydrogen sulfide-d2 1A1C2v
189 H2S Hydrogen sulfide 1A1C2v
190 H2S- Hydrogen sulfide anion 2A'Cs
191 H2S+ Hydrogen sulfide cation 2B1C2v
192 H2Se Hydrogen selenide 1A1C2v
193 H2Se+ Hydrogen selenide cation 2B1C2v
194 H3O+ hydronium cation 1A1C3v
195 H3S+ Sulfonium cation 1A1C3v
196 H3Se+ Hydrogen Selenide, protonated 1A1C3v
197 F Fluorine atom 2PKh
198 F- Fluorine atom anion 1SKh
199 F+ Fluorine atom cation 3SKh
200 F+ Fluorine atom cation 1DKh
201 Cl Chlorine atom 2PKh
202 Cl- Chlorine atom anion 1SKh
203 Cl+ Chlorine atom cation 3PKh
204 Cl+ Chlorine atom cation 1DKh
205 Br Bromine atom 2PKh
206 Br- Bromine atom anion 1SKh
207 Br+ Bromine atom cation 3PKh
208 DF Hydrofluoric acid-d 1ΣC∞v
209 HF Hydrogen fluoride 1ΣC∞v
210 HF- hydrogen fluoride anion 2ΣC∞v
211 HF+ hydrogen fluoride cation 2ΠC∞v
212 DCl Hydrochloric acid-d 1ΣC∞v
213 HCl Hydrogen chloride 1ΣC∞v
214 HCl- hydrogen chloride anion 2ΣC∞v
215 HCl+ hydrogen chloride cation 2ΠC∞v
216 HBr hydrogen bromide 1ΣC∞v
217 HBr- hydrogen bromide anion 2ΣC∞v
218 HBr+ hydrogen bromide cation 2ΠC∞v
219 H2Cl+ dihydrogen monochloride cation 1A1C2v
220 H2Br+ protonated hydrogen bromide 2A1C2v
221 Ne Neon atom 1SKh
222 Ne Neon atom   
223 Ne- Neon atom anion 2SKh
224 Ne+ Neon atom cation 2PKh
225 Ar Argon atom 1SKh
226 Ar- Argon atom anion 2SKh
227 Ar+ Argon atom cation 2PKh
228 Kr Krypton atom 1SKh
229 Kr+ Krypton cation 2PKh
230 HeLi+ Helium Lithium cation   
231 NeH neon hydrogen 2ΣC∞v
232 ArH+ Argon hydride cation 1ΣC∞v
233 KrH+ Protonated Krypton 1ΣC∞v
234 H2Ar H2 Ar dimer 1ΣC∞v
235 Li2 Lithium diatomic 1ΣgD∞v
236 NaLi lithium sodium 1ΣC∞v
237 Na2 Sodium diatomic 1ΣgD∞h
238 Na2- sodium diatomic anion 2ΣuD∞h
239 Na2+ sodium diatomic cation 2ΣgD∞h
240 LiBe Lithium Beryllium 2ΣC∞v
241 LiMg Lithium magnesium 2ΣC∞v
242 NaBe Sodium Beryllium 2ΣC∞v
243 NaMg Sodium Magnesium 2ΣC∞v
244 Be2 Beryllium diatomic 1ΣgD∞h
245 Be2 Beryllium diatomic 3ΠgD∞h
246 BeMg Beryllium Magnesium 1ΣC∞v
247 Mg2 Magnesium diatomic 1ΣgD∞h
248 LiB Lithium boride 3ΠC∞v
249 LiAl Lithium Aluminum   
250 NaAl Sodium aluminum 1ΣC∞v
251 BeB Beryllium monoboride 2ΠC∞v
252 B2 Boron diatomic 3ΣgD∞h
253 B2 Boron diatomic 1ΣgD∞h
254 B2 Boron diatomic 5ΣuD∞h
255 B2+ Boron diatomic cation 2ΠD∞h
256 BAl Boron Aluminum 3ΣC∞v
257 Al2 Aluminum diatomic 3ΣgD∞h
258 Al2 Aluminum diatomic 1ΣgD∞h
259 BGa Boron Gallium 3ΣC∞v
260 AlGa Aluminum Gallium 3ΣC∞v
261 AlGa Aluminum Gallium 1ΣC∞v
262 Ga2 Gallium diatomic 3Piu 
263 HBBH Diborane(2) 3ΣGD∞h
264 LiBH4 Lithium borohydride 1A1C3v
265 B2H4 Diborane(4) D2d 1A1D2d
266 HBHHBH Diborane(4) C2V 1A1C2v
267 B2H6 Diborane 1AgD2h
268 B2H6+ Diborane cation   
269 Al2H6 dialane 1AGD2h
270 Ga2H6 digallane 1AGD2h
271 LiC Lithium Carbide 4ΣC∞v
272 BeC Beryllium Carbide 3Σ-C∞v
273 BeC Beryllium Carbide   
274 BC boron monocarbide 4Σ-C∞v
275 BC- boron monocarbide anion 1Σg+C∞v
276 BC+ boron monocarbide cation 1ΣC∞v
277 AlC Aluminum carbide 4ΣC∞v
278 BSi Boron silicide 4ΣC∞v
279 BSi Boron silicide 2ΣC∞v
280 C2 Carbon diatomic 1Σg+D∞h
281 C2 Carbon diatomic 3Σg- 
282 C2+ carbon diatomic cation 4ΣgD∞h
283 SiC silicon monocarbide 3ΣC∞v
284 SiC silicon monocarbide 1ΣC∞v
285 Si2 Silicon diatomic 3ΣgD∞h
286 Si2 Silicon diatomic 1ΣgD∞h
287 GeC Germanium monocarbide 1ΣC∞v
288 GeC Germanium monocarbide   
289 SiGe Silicon Germanium   
290 Ge2 Germanium diatomic 3ΣgD∞h
291 Ge2 Germanium diatomic 1ΣGD∞h
292 C2H Ethynyl radical 2ΣC∞v
293 C2H Ethynyl radical   
294 C2H- Ethynyl anion 1ΣC∞v
295 C2H2 Acetylene 1ΣgD∞h
296 C2H2+ acetylene cation 2ΠuD∞h
297 C2H2+ acetylene cation   
298 CCH2 vinylidene 1A1C2v
299 CCH2 vinylidene 3B2C2v
300 H2CC- vinylidene anion   
301 HCCH- acetylene anion   
302 HCCH- acetylene anion   
303 Si2H2 disilyne   
304 Si2H2 disilyne   
305 Si2H2 disilyne   
306 Si2H2 disilyne   
307 CH3Li methyl lithium 1A1C3v
308 CH2BH methyleneborane 1A1C2v
309 C2H3 vinyl 2A'Cs
310 C2H3- vinyl anion 1A'Cs
311 C2H3+ vinyl cation 1A1C2V bridging H
312 C2H3+ vinyl cation 1A1C2V HCCH2
313 C2H4 Ethylene 1AgD2h
314 C2H4- Ethylene anion 2AgC2h
315 C2H4+ Ethylene cation 2B3D2
316 Si2H4 Disilene   
317 Si2H4 Disilene   
318 Si2H4 Disilene   
319 CH3BH2 methylborane 1A'Cs
320 C2H5 Ethyl radical 2A'Cs
321 C2H5- Ethyl anion 1A'Cs
322 C2H6 Ethane 1A1gD3d
323 C2H6 Ethane 1A1'D3h
324 C2H6+ ethane cation 2BgC2h
325 C2H6+ ethane cation 2AgCi
326 CH3SiH3 methyl silane 1A1C3
327 Si2H6 disilane 1EuD3d
328 GeH3CH3 methyl germane 1A1C3v
329 C2H7+ Ethane, protonated 1AC2
330 LiN Lithium Nitride 3ΣC∞v
331 LiN Lithium Nitride 1ΣC∞v
332 LiN+ Lithium Nitride cation 4ΣC∞v
333 LiP Lithium monophosphide   
334 LiP Lithium monophosphide   
335 BeN Beryllium mononitride 4ΣC∞v
336 BeN Beryllium mononitride 2ΠC∞v
337 BeN+ Beryllium mononitride cation 3ΣC∞v
338 BeN+ Beryllium mononitride cation 1ΣC∞v
339 MgN Magnesium Nitride   
340 MgN Magnesium Nitride   
341 BP Boron monophosphide 3ΠC∞v
342 BP Boron monophosphide 1ΣC∞v
343 AlP Aluminum monophosphide 3ΣC∞v
344 AlP Aluminum monophosphide 3ΠC∞v
345 AlP Aluminum monophosphide 1ΣC∞v
346 GaN Gallium mononitride 3ΠC∞v
347 GaN Gallium mononitride 1ΣC∞v
348 GaP Gallium monophosphide 3ΣC∞v
349 GaP Gallium monophosphide 1ΣC∞v
350 GaAs Gallium arsenide 3Π 
351 GaAs Gallium arsenide 1Σ 
352 BN boron nitride 3ΠC∞v
353 BN boron nitride 1ΣC∞v
354 AlN Aluminum nitride 3ΠiC∞v
355 AlN Aluminum nitride 1ΣC∞v
356 CN Cyano radical 2ΣC∞v
357 CN- cyanide anion 1ΣC∞v
358 CP Carbon monophosphide 2ΣC∞v
359 CP+ carbon monophosphide cation 1ΣC∞v
360 SiN Silicon nitride 2ΣC∞v
361 SiP Silicon monophosphide 2ΠC∞v
362 SiP+ Silicon monophosphide cation 1ΣC∞v
363 N2 Nitrogen diatomic 1ΣgD∞h
364 N2 Nitrogen diatomic   
365 N2- nitrogen diatomic anion 2ΠgD∞h
366 N2+ diatomic nitrogen cation 2ΣgD∞h
367 PN Phosphorus mononitride 1ΣC∞v
368 P2 Phosphorus diatomic 1ΣgD∞h
369 AsN Arsenic mononitride 1ΣC∞v
370 AsP Arsenic monophosphide 1ΣC∞v
371 As2 Arsenic diatomic 1ΣgD∞h
372 HNC hydrogen isocyanide 1ΣC∞v
373 HCN Hydrogen cyanide 1ΣC∞v
374 HCN+ hydrogen cyanide cation 2ΠC∞v
375 HNC+ hydrogen isocyanide cation   
376 HCP Phosphaethyne 1ΣC∞v
377 HCP+ Phosphaethyne cation   
378 NNH Dinitrogen monohydride 2A'Cs
379 NNH+ Dinitrogen monohydride cation 1ΣC∞v
380 HPO Hydrogen phosphorus oxide 1A'Cs
381 LiNH2 lithium amide   
382 HBNH Boranimine 1ΣC∞v
383 CNH2 Aminomethylidyne radical 2B2C2v
384 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
385 H2CN Dihydrogen cyanide radical 2B2C2v
386 HCNH methyleneazane 2A'CS cis
387 HCNH methyleneazane 2A'CS trans
388 HCNH+ N-protonated HCN 1ΣC∞v
389 H2NN Isodiazene   
390 N2H2 (E)-diazene 1AgC2h
391 N2H2 (Z)-Diazene 1A1C2v
392 N2H2+ trans-diazene cation 2AGC2h
393 CH2NH Methanimine 1A'Cs
394 CH2NH+ Methanimine cation   
395 CHNH2 aminomethylene   
396 CHNH2+ Aminocarbene cation   
397 CH2PH Phosphaethene 1A'Cs
398 BH2NH2 Boranamine   
399 CH2NH2+ methyleneamine cation 1A1C2v
400 N2H4 Hydrazine 1AC2
401 N2H4+ hydrazine cation 2AGC2h
402 P2H4 Diphosphine 1AC2
403 CH3NH2 methyl amine 1A'Cs
404 CH3NH2+ methyl amine cation 2A'Cs
405 CH3PH2 Methyl phosphine 1A'Cs
406 SiH3NH2 Silane, amino   
407 N2H5+ protonated hydrazine 1A'Cs
408 BH3PH3 borane phosphine   
409 BH3NH3 borane ammonia 1A1C3v
410 CH3NH3 methyl ammonium radical 2A1C3v
411 CH3PH3+ methyl phosphine, protonated 1A1C3v
412 NH3NH3 Ammonia Dimer 1AgC2h
413 NH3NH3 Ammonia Dimer 1A'Cs
414 N2H7+ ammonia ammonium dimer   
415 LiO lithium oxide 2ΣC∞v
416 LiO+ lithium oxide cation 1ΣC∞v
417 LiS Lithium monosulfide 2ΠC∞v
418 LiS+ Lithium sulfide cation 3ΣC∞v
419 NaO sodium monoxide 2ΣC∞v
420 NaS Sodium sulfide 2ΠC∞v
421 LiSe Lithium monoselenide   
422 BeO beryllium oxide 1ΣC∞v
423 BeO+ Beryllium monoxide cation 2ΠC∞v
424 ZnS Zinc sulfide 1Σ+C∞v
425 BO boron monoxide 2ΣC∞v
426 AlO Aluminum monoxide 2ΣC∞v
427 BS boron sulfide 2ΣC∞v
428 AlS Aluminum sulfide 2ΣC∞v
429 ScO Scandium monoxide 2ΣC∞v
430 GaO Gallium monoxide 2ΣC∞v
431 GaS Gallium monosulfide   
432 CO Carbon monoxide 1ΣC∞v
433 CO Carbon monoxide 3ΠC∞v
434 CO- carbon monoxide anion 2ΠC∞v
435 CO+ carbon monoxide cation 2ΣC∞v
436 CS carbon monosulfide 1ΣC∞v
437 SiO Silicon monoxide 1ΣC∞v
438 SiS silicon monosulfide 1ΣC∞v
439 TiO Titanium monoxide 3ΔC∞v
440 CSe Carbon monoselenide 1ΣC∞v
441 GeO Germanium monoxide 1ΣC∞v
442 GeO+ Germanium monoxide cation 2ΣC∞v
443 GeS Germanium monosulfide 1ΣC∞v
444 SiSe Silicon Monoselenide   
445 SiSe+ Silicon Monoselenide cation   
446 GeSe Germanium monoselenide   
447 NO Nitric oxide 2ΠC∞v
448 NO- nitric oxide anion 3ΣC∞v
449 NO- nitric oxide anion 1ΔC∞v
450 NO+ nitric oxide cation 1ΣC∞v
451 NS Mononitrogen monosulfide 2ΠC∞v
452 NS- nitrogen sulfide anion 3ΣC∞v
453 PO Phosphorus monoxide 2ΠC∞v
454 PS phosphorus sulfide 2ΣC∞v
455 PS- phosphorus monosulfide anion 1ΣC∞v
456 VO Vanadium monoxide 4Σ- 
457 AsO Arsenic monoxide 2ΠC∞v
458 NSe Nitrogen monoselenide 2ΠC∞v
459 AsS Arsenic monosulfide 2ΠC∞v
460 PSe Phosphorus monoselenide 2ΠC∞v
461 AsSe Arsenic monoselenide 2ΠC∞v
462 O2 Oxygen diatomic 3ΣgD∞h
463 O2 Oxygen diatomic 1ΔgD∞h
464 O2- oxygen diatomic anion 2ΠD∞h
465 O2-- dioxygen dianion   
466 O2+ diatomic oxygen cation 2ΠgD∞h
467 SO Sulfur monoxide 3ΣC∞v
468 SO Sulfur monoxide 1ΣC∞v
469 SO+ sulfur monoxide cation 2ΠC∞v
470 S2 Sulfur diatomic 3ΣgD∞h
471 S2 Sulfur diatomic 1ΣD∞h
472 SeO Selenium monoxide 3ΣC∞v
473 SeO Selenium monoxide 1?C∞v
474 Se2 Selenium diatomic 3ΣgD∞h
475 Se2 Selenium diatomic 1Σg+D∞h
476 LiOH lithium hydroxide 1ΣC∞v
477 BeOH beryllium monohydroxide 2A'Cs
478 BeOH beryllium monohydroxide 2ΣC∞v
479 HBO Boron hydride oxide 1ΣC∞v
480 HBS hydrogen boron sulfide 1ΣC∞v
481 COH Hydroxymethylidyne   
482 COH+ Carbon Monoxide, protonated 1ΣC∞v
483 HCO Formyl radical 2A'Cs
484 HCO- formyl anion 1A'Cs
485 HCO+ Formyl cation 1ΣC∞v
486 HNO Nitrosyl hydride 1A'Cs
487 HNO+ Nitrosyl hydride cation 2A'Cs
488 NOH Hydroxyimidogen 3A"Cs
489 NOH+ O-protonated nitric oxide 2A'Cs
490 HNS Sulfur imide 1A'Cs
491 HNS- Sulfur imide anion 2ACs
492 HO2 Hydroperoxy radical 2A"Cs
493 HO2+ Hydroperoxy cation 3A"Cs
494 HSO+ Sulfur Monoxide, S-protonated   
495 SOH Sulfur Hydroxide   
496 SOH+ Sulfur Monoxide, protonated   
497 HS2 Thiosulfeno radical 2A"Cs
498 H2CO Formaldehyde 1A1C2v
499 H2CO- formaldehyde anion 2A'Cs
500 H2CO- formaldehyde anion   
501 H2CO+ formaldehyde cation 2B2C2v
502 HOCH hydroxycarbene 1A'CS trans
503 HOCH hydroxycarbene 1A'CS cis
504 H2CS Thioformaldehyde 1A1C2v
505 H2CS- thioformaldehyde anion   
506 H2CS- thioformaldehyde anion   
507 H2CS+ thioformaldehyde cation 2B2C2v
508 H2CSe Selenoformaldehyde   
509 H2NO nitroxide 2B1C2v
510 H2NO nitroxide 2A'Cs
511 H2O2 Hydrogen peroxide 1AC2
512 H2O2 Hydrogen peroxide 1AgC2h
513 H2O2+ Hydrogen peroxide cation 2BgC2h
514 H2O2+ Hydrogen peroxide cation 2A1C2v
515 H2OO water oxide   
516 HOSH hydrogen thioperoxide   
517 H2S2 Disulfane 1AC2
518 H2S2+ hydrogen disulfide cation 2BgC2h
519 H2Se2 hydrogen diselenide   
520 CH2OH Hydroxymethyl radical 2AC1
521 CH2OH+ hydroxymethyl cation 1A'Cs
522 CH3O Methoxy radical 2A'C1
523 CH3O- methoxy anion 1A1C3v
524 CH3O+ Methoxy cation 3A1C3v
525 H2CSH+ Thioformaldehyde, protonated 1A'Cs
526 NH2OH hydroxylamine 1A'Cs
527 NH2OH+ Hydroxylamine cation   
528 NH3O Ammonia Oxide 1A1C3v
529 H2POH Phosphinous acid 1A1'CS trans
530 H2POH Phosphinous acid 1A1'CS cis
531 H3PO Phosphine oxide 1A1C3v
532 NH2SH Thiohydroxylamine   
533 NH2SH Thiohydroxylamine   
534 NH3S sulfidoazane   
535 H3O2+ hydrogen peroxide, protonated 1A'Cs
536 CH3OH Methyl alcohol 1A'Cs
537 CH3OH- Methyl alcohol anion 2A'Cs
538 CH3OH- Methyl alcohol anion 2A'CS eclipsed
539 CH3OH+ Methyl alcohol cation 2A"Cs
540 CH3OH+ Methyl alcohol cation 2AC1
541 CH3SH Methanethiol 1A'Cs
542 CH3SH+ Methanethiol cation 2A"Cs
543 SiH3OH silanol   
544 CH3SeH Methane selenol 1A'Cs
545 NH2OH2+ protonated hydroxylamine   
546 NH3OH+ N-protonated hydroxylamine   
547 H2OH2O water dimer 1A'Cs
548 CH3OH2+ Methanol, protonated 1A'Cs
549 CH3SH2+ protonated methylsulfide 1A'Cs
550 H5O2+ Dihydroxonium ion 1AC2
551 LiF lithium fluoride 1ΣC∞v
552 LiCl lithium chloride 1ΣC∞v
553 NaF sodium fluoride 1ΣC∞v
554 NaF+ sodium fluoride cation 2ΣC∞v
555 NaCl Sodium Chloride 1ΣC∞v
556 LiBr Lithium Bromide 1ΣC∞v
557 LiF+ lithium fluoride cation 2ΠC∞v
558 BeF- Beryllium monofluoride anion 1ΣC∞v
559 MgF+ magnesium fluoride cation 1ΣC∞v
560 TiCl Titanium Monochloride 4ΣC∞v
561 ZnF Zinc monofluoride 2ΣC∞v
562 BF Boron monofluoride 1ΣC∞v
563 AlF Aluminum monofluoride 1Σ+C∞v
564 BCl boron monochloride 1ΣC∞v
565 AlCl Aluminum monochloride 1ΣC∞v
566 ScF Scandium monofluoride 1ΣC∞v
567 BBr Boron monobromide 1ΣC∞v
568 GaF Gallium monofluoride 1ΣC∞v
569 GaF+ Gallium monofluoride cation 2ΣC∞v
570 AlBr Aluminum monobromide   
571 GaCl Gallium monochloride 1ΣGC∞v
572 GaCl+ Gallium monochloride cation 2ΣC∞v
573 GaBr Gallium monobromide   
574 CF Fluoromethylidyne 2ΠC∞v
575 CF- carbon monofluoride anion 1ΣC∞v
576 CCl carbon monochloride 2ΠC∞v
577 SiF silicon monofluoride 2ΠC∞v
578 SiF- silicon monofluoride anion 3ΣC∞v
579 SiF+ silicon monofluoride cation 1ΣC∞v
580 SiCl Clorosilylidyne 2ΠC∞v
581 CBr Carbon monobromide 2ΠC∞v
582 GeF Germanium monofluoride 2ΠC∞v
583 GeF+ Germanium monofluoride cation 1ΣC∞v
584 GeCl Germanium monochloride 2ΠC∞v
585 GeCl+ Germanium monochloride cation   
586 SiBr Silicon monobromide 2ΠC∞v
587 SiBr+ Silicon monobromide cation   
588 NF nitrogen fluoride 3ΣC∞v
589 NF nitrogen fluoride 1ΣC∞v
590 NCl nitrogen monochloride 3ΣC∞v
591 NCl nitrogen monochloride 1ΣC∞v
592 PF phosphorus monofluoride 3ΣC∞v
593 PF phosphorus monofluoride 1ΔC∞v
594 PCl phosphorus chloride 3ΣC∞v
595 PCl phosphorus chloride 1ΣC∞v
596 AsF Arsenic monofluoride 3ΣC∞v
597 AsF Arsenic monofluoride 1ΔC∞v
598 NBr nitrogen monobromide 3Σ-C∞v
599 AsCl Arsenic monochloride 3ΣC∞v
600 PBr Phosphorus monobromide   
601 FO Oxygen monofluoride 2ΠC∞v
602 ClO Monochlorine monoxide 2ΠC∞v
603 ClO+ chlorine monoxide cation 3ΣC∞v
604 ClO+ chlorine monoxide cation 1ΣC∞v
605 SF Monosulfur monofluoride 2ΠC∞v
606 SF+ sulfur monofluoride cation 3ΣC∞v
607 SF+ sulfur monofluoride cation 1ΣC∞v
608 SCl sulfur monochloride 2ΠC∞v
609 SCl+ sulfur monochloride cation 3ΣgC∞v
610 SCl+ sulfur monochloride cation 1ΣC∞v
611 BrO Bromine monoxide 2ΠC∞v
612 BrO- Bromine monoxide anion 1ΣC∞v
613 BrO+ Bromine monoxide cation   
614 SeF Selenium monofluoride 2ΠC∞v
615 SBr Sulfur monobromide radical   
616 SBr+ Sulfur monobromide cation   
617 SeCl Selenium monochloride 2ΠC∞v
618 SeBr Selenium monobromide   
619 BrCl Bromine monochloride 1ΣC∞v
620 F2 Fluorine diatomic 1ΣgD∞h
621 F2- flourine diatomic anion 2ΣuD∞h
622 F2+ flourine diatomic cation 2ΠgD∞h
623 ClF Chlorine monofluoride 1Σ+C∞v
624 ClF+ clorine monofluoride cation 2ΠC∞v
625 Cl2 Chlorine diatomic 1ΣgD∞h
626 Cl2- chlorine diatomic anion 2ΣuD∞h
627 Cl2+ chlorine diatomic cation 2ΠgD∞h
628 BrF Bromine monofluoride 1ΣC∞v
629 Br2 Bromine diatomic 1ΣgD∞h
630 Br2- bromine diatomic anion 2ΣuD∞h
631 Br2+ bromine diatomic cation 2ΠgD∞h
632 HCF Fluoromethylene 1A'Cs
633 HCF Fluoromethylene 3A"Cs
634 HCCl Chloromethylene 1A'Cs
635 HCCl Chloromethylene 3A"Cs
636 HSiF fluorosilylene   
637 HSiCl Chlorosilylene   
638 HSiBr monobromosilylene   
639 CHBr bromomethylene 1A'Cs
640 CHBr bromomethylene 3A"Cs
641 HOF Hypofluorous acid 1A'Cs
642 DOCl Hypochlorous acid-d 1A'Cs
643 HOCl hypochlorous acid 1A'Cs
644 HOCl+ hypochlorous acid cation   
645 HOBr Hypobromous acid 1A'Cs
646 HOBr+ Hypobromous acid cation 2A"Cs
647 F2H+ Fluorine, protonated 1A'Cs
648 FHF- Hydrogen difluoride anion 1ΣgD∞h
649 ClFH+ Chlorine fluoride, F-protonated   
650 FClH+ Chlorine fluoride, Cl-protonated   
651 Cl2H+ Chlorine, protonated 1A'Cs
652 CH2Br bromomethyl radical 2A'Cs
653 CH2Br bromomethyl radical   
654 CH2F fluoromethyl radical 2ACs
655 CH2F+ fluoromethyl cation   
656 CH2Cl+ chloromethyl cation   
657 CH2Cl chloromethyl radical 2A'Cs
658 CH2Cl chloromethyl radical 2B1C2v
659 NH2Cl chloramine 1A'Cs
660 CH3F+ methyl fluoride cation   
661 CD3F methylfluoride-d3 1A1C3v
662 CH3F Methyl fluoride 1A1C3v
663 CD3Cl methyl chloride d3 1A1C3v
664 CH3Cl Methyl chloride 1A1C3v
665 CH3Cl+ Methyl chloride cation   
666 SiH3F monofluorosilane 1A1C3v
667 SiH3Cl chlorosilane 1A1C1
668 CH3Br methyl bromide 1A1C3v
669 GeH3F monofluorogermane   
670 GeH3Cl monochlorogermane   
671 SiH3Br bromosilane 1A1C3v
672 NH3Cl+ protonated monochloroammonia   
673 CH3ClH+ methyl chloride, protonated   
674 NH4Cl Ammonium chloride   
675 LiNe+ Lithium Neon cation   
676 Ne2 Neon diatomic 1ΣgD∞h
677 Ne2+ Neon diatomic cation 2ΣuD∞h
678 Ar2 Argon diatomic 1SgD∞h
679 Ar2+ Argon diatomic cation 2ΣuD∞h
680 Li3 Lithium trimer 2B2C2v
681 Li3+ Lithium trimer cation 1A1'D3h
682 C3 carbon trimer 1ΣgD∞h
683 C3 carbon trimer 1A1C2v
684 SiC2 Silicon dicarbide   
685 C3H3 cyclopropenyl radical 2A'Cs
686 C3H3 Propargyl radical 2B1Cs
687 C3H4 cyclopropene 1A1C2v
688 CH2CCH2 allene 1A1D2d
689 CH3CCH propyne 1A'C3v
690 C3H5 Allyl radical 2A2C2v
691 C3H5 Allyl radical 2A"Cs
692 C3H5+ Allyl cation 1A1C2v
693 CH3CHCH 1-propenyl radical 2A'Cs
694 C3H6 Cyclopropane 1A1'D3h
695 CH2CHCH3 Propene 1A'Cs
696 C3H7 n-Propyl radical 2A"C1
697 C3H7+ cyclopropane, protonated   
698 CH3CHCH3 Isopropyl radical 2AC2
699 CH3CHCH3+ Isopropyl cation 1AC2
700 C3H8 Propane 1A1C2v
701 SiH2(CH3)2 dimethylsilane 1A1C2v
702 Si3H8 trisilane   
703 LiCN lithium cyanide 1ΣC*V LiCN
704 LiCN lithium cyanide 1A'Cs
705 LiCN lithium cyanide 1ΣC*V LiNC
706 NaCN Sodium Cyanide 1ΣC∞v
707 NaCN Sodium Cyanide 1ACs
708 NaCN Sodium Cyanide 1ΣC∞v
709 ZnCN Zinc monocyanide 2ΣC∞v
710 ZnNC Zinc isocyanide 2ΣC∞v
711 AlCN Aluminum monocyanide   
712 AlNC Aluminum isocyanide   
713 CN2 3H-Diazirin-3-ylidene 1A1C2v
714 CNN Diazocarbene   
715 NCN Cyanoimidogen 3ΣgD∞h
716 NCN Cyanoimidogen 1ΣgD∞h
717 N3 azide radical 2ΠgD∞h
718 N3+ azide cation 3ΣgD∞h
719 N3+ azide cation 3ΣC∞v
720 HCCN cyanomethylene 3A"Cs
721 HCCN cyanomethylene 3ΣC∞v
722 HCCN cyanomethylene   
723 HN3 hydrogen azide 1A'Cs
724 HN3+ Hydrazoic acid cation   
725 HNCNH diiminomethane 1AC2
726 NH2CN cyanamide 1A1C2v
727 HNNNH+ 1,2-Triazadienium   
728 NH2NN+ hydrazoic acid, protonated   
729 CH3CN Acetonitrile 1A1C3v
730 CH3CN- acetonitrile anion 2EC3v
731 CH3CN- acetonitrile anion 2A'Cs
732 CH3CN+ Acetonitrile cation 2A"Cs
733 CH3NC methyl isocyanide 1A1C3v
734 CHNCH2 2H-Azirine   
735 CHNHCH 1H-Azirine   
736 H2CCNH Ethenimine   
737 H2CNCH methyleneaminomethylene   
738 HCCNH2 Ethynamine   
739 HCNCH2+ 2H-Azirine cation   
740 HNCNH2+ diiminomethane, protonated 1A'Cs
741 NCNH3+ Cyanamide, protonated 1A1C3v
742 NH2CNH+ cyanamide, cn protonated   
743 NH3CN+ cyanamide, amine protonated   
744 CH2CHNH vinylazine 2A"CS cis
745 CH2CHNH vinylazine 2A"CS trans
746 CH3CHN methylmethaniminyl radical 2A'Cs
747 NHCHNH2 aminomethanimine 1AC1
748 C2H5N Aziridine 1A'C1
749 CH3CHNH ethanimine 1A'CS NH down
750 C2H5NH+ Protonated Aziridine 1A1C2v
751 C2H6N+ aziridine, protonated 1A1C2v
752 NH2CH2NH2 diaminomethane 1A1C2v
753 CH3CH2NH2 Ethylamine 1A'Cs
754 CH3CH2NH2 Ethylamine   
755 CH3NHCH3 Dimethylamine 1A'Cs
756 CH3PHCH3 dimethylphosphine 1A'Cs
757 (CH3)2NH2+ dimethylammonium cation 1A1C2v
758 CH3CH2NH3+ ethylamine, protonated 1A'Cs
759 Li2O dilithium oxide 1ΣgD∞h
760 Li2O+ dilithium oxide cation 2ΠD∞h
761 Li2S dilithium sulfide 1ΣGD∞h
762 Li2S dilithium sulfide 1A1C2v
763 Na2O disodium monoxide 1ΣgLinear
764 Na2O disodium monoxide 1A1C2v
765 Na2S Sodium sulfide   
766 Na2S Sodium sulfide   
767 LiO2 Lithium dioxide   
768 NaO2 Sodium superoxide   
769 CCO Dicarbon monoxide 3ΣC∞v
770 CCO Dicarbon monoxide 1ΠC∞v
771 NCO isocyanato radical 2ΠC∞v
772 BO2 Boron dioxide 2A'D∞h
773 BO2- Boron dioxide anion 1ΣgD∞h
774 BO2+ Boron dioxide cation 3ΣgD∞h
775 N2O Nitrous oxide 1ΣC∞v
776 N2O- Nitrous oxide anion 2A'Cs
777 NNS Nitrogen sulfide 1ΣC∞v
778 PPO Phosphorus oxide phosphide 1ΣC∞v
779 CO2 Carbon dioxide 1ΣgD∞h
780 CO2- Carbon dioxide anion 2A1C2v
781 CO2+ Carbon dioxide cation 2ΠC∞v
782 OCS Carbonyl sulfide 1ΣC∞v
783 SiO2 silicon dioxide 1ΣgD∞h
784 CS2 Carbon disulfide 1ΣgD∞h
785 CS2- Carbon disulfide anion 2A1C2v
786 TiO2 Titanium dioxide 1A1C2v
787 SiS2 Silicon disulfide 1ΣGD∞h
788 GeO2 Germanium dioxide 1ΣgD∞h
789 OCSe Carbonyl selenide 1ΣC∞v
790 SCSe Carbon sulfide selenide   
791 GeS2 Germanium disulfide 1ΣGD∞h
792 CSe2 Carbon diselenide 1A1D∞h
793 NO2 Nitrogen dioxide 2A1C2v
794 NO2+ Nitrogen dioxide cation 1ΣGD∞h
795 NSO sulfinyl amidogen   
796 PO2 Phosphorus dioxide 2A1C2v
797 SNO Nitrogen oxide sulfide   
798 AsO2 Aresenic dioxide 2A1C2v
799 O3 Ozone 1A1Cs
800 SO2 Sulfur dioxide 1A1C2v
801 SSO Disulfur monoxide 1A'Cs
802 S3 Sulfur trimer 1A1C2v
803 S3 Sulfur trimer   
804 S3- Sulfur trimer anion 2B1C2v
805 S3+ Sulfur trimer cation 2B2C2v
806 SeO2 Selenium dioxide 1A1C2v
807 SeO2+ Selenium dioxide cation 2A1C2v
808 HCCO ketenyl radical 2ΠC∞v
809 HCCO ketenyl radical 2A"Cs
810 HCNO fulminic acid 1ΣC∞v
811 HCNO fulminic acid 1A'Cs
812 HNCO Isocyanic acid 1A'Cs
813 HOCN cyanic acid 1A'Cs
814 HNCS Isothiocyanic acid   
815 HSCN thiocyanic acid 1A'Cs
816 HNNO+ Nitrous oxide, N-protonated 1A'Cs
817 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
818 HCOO formate neutral radical 2A'Cs
819 HOCO Hydrocarboxyl radical 1A'cis
820 HOCO Hydrocarboxyl radical 1A'trans
821 HNO2 Nitrous acid 1A'Cs
822 O3H+ protonated ozone 1A'Cs
823 O3H+ protonated ozone   
824 SO2H+ protonated sulfur dioxide 1A'Cs
825 C2H2O Oxirene 1A1C2v
826 CH2CO Ketene 1A1C2v
827 HCCOH ethynol 1A'Cs
828 CH2CS Thioketene   
829 Be(OH)2 Beryllium hydroxide   
830 Mg(OH)2 Magnesium dihydroxide 1AC2
831 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
832 NH2NO Nitrosamide 1AC1
833 CH2O2 Dioxirane 1A1C2v
834 H2COO Dioxymethyl radical 2A'Cs
835 H2COO+ dioxymethyl cation 2A'Cs
836 HCOOH Formic acid 1A'Cs
837 HCOOH Formic acid   
838 H2O3 Hydrogen trioxide 1AC2
839 HSSSH trisulfane 1AC2
840 HSSSH trisulfane 1A'Cs
841 NaOCH3 Sodium methoxide 1A1C3v
842 CH2BOH hydroxy(methylene)borane 1A'Cs
843 BH3CO Borane carbonyl 1A1C3v
844 CH3BO Borane, methyloxo- 1A1C3v
845 CH2CHO Vinyloxy radical 2A"Cs
846 CH2COH+ ketene, protonated   
847 CH2NOH formaldoxime 1A'Cs
848 CH3NO nitrosomethane 1A'Cs
849 CHONH2 formamide 1A'Planar
850 CHONH2 formamide 1ANon-Planar
851 CNOH3 1,2-oxaziridine 1AC1
852 HOCHNH hydroxymethylimine 1A'CS H all up
853 HOCHNH hydroxymethylimine 1A'CS OH down
854 HOCHNH hydroxymethylimine 1A'CS CH up
855 CHSNH2 thioformamide   
856 NHCHSH Methanimidothioic acid   
857 CH2OOH CH2OOH radical 2AC1
858 CH3OO methylperoxy radical 2A"Cs
859 C2H4O Ethylene oxide 1A1C2v
860 C2H4O+ ethylene oxide cation   
861 CH3CHO Acetaldehyde 1A'Cs
862 CH3CHO+ acetaldehyde cation   
863 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
864 C2H4S Thiirane 1A1C2v
865 CH2CHSH Ethenethiol   
866 CH3CHS Thioacetaldehyde 1A'C1
867 H2CONH2+ protonated formamide 1A'Cs
868 NH2CHOH+ Formamide, O-protonated   
869 CH2(OH)2 methanediol 1AC2
870 CH3OOH Methyl peroxide 1AC1
871 CH3SSH Hydrogen methyl disulfide   
872 HSCH2SH Methanedithiol   
873 H2OH2CO water formaldehyde dimer 1AC1
874 C2H4OH+ ethylene oxide, protonated 1A'Cs
875 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
876 CH2CH2OH 2-hydroxy ethyl radical 2AC1
877 CH3CH2O Ethoxy radical 2A'Cs
878 CH3CHOH 1-hydroxy-ethyl radical 2AC1
879 CH3CHOH+ acetaldehyde, protonated 1A'Cs
880 CH3OCH2 methoxymethyl radical 2AC1
881 NH2CH2OH aminomethanol   
882 CH3CH2OH Ethanol 1A'Cs
883 CH3OCH3 Dimethyl ether 1A1C2v
884 CH3CH2SH ethanethiol 1A'Cs
885 CH3CH2SH ethanethiol 1AC1
886 CH3SCH3 Dimethyl sulfide 1A1C2v
887 CH3SCH3+ dimethyl sulfide cation   
888 CH3SeCH3 dimethylselenide 1A1C2v
889 CH3OHH2O methanol water dimer 1A'C1
890 H2OCH3OH water methanol dimer 1AC1
891 CuF2 Copper difluoride 2ΠgD∞h
892 CNF iso cyanogen fluoride 1ΣC∞v
893 FCN Cyanogen fluoride 1ΣC∞v
894 ClCN chlorocyanogen 1ΣC∞v
895 BrCN Cyanogen bromide 1ΣC∞v
896 FBO Boron monofluoride monoxide   
897 BeF2 Beryllium fluoride 1ΣgD∞h
898 MgF2 Magnesium fluoride 1ΣgD∞h
899 BeCl2 Beryllium chloride 1ΣgD∞h
900 MgCl2 Magnesium dichloride 1ΣgC2v
901 BeBr2 Beryllium bromide   
902 FCO Carbonyl fluoride 2A'Cs
903 FCO+ Carbonyl fluoride cation 1ΣC∞v
904 ClCO carbonyl monochloride 2A'Cs
905 BF2 Boron difluoride radical 2A1C2v
906 FNO Nitrosyl fluoride 1A'Cs
907 ClNO Nitrosyl chloride 1A'Cs
908 FNS Thionitrosyl fluoride 1A'Cs
909 FSN Thiazyl fluoride 1A'Cs
910 OPCl Phosphorus oxychloride   
911 BrNO Nitrosyl bromide 1A'Cs
912 CF2 Difluoromethylene 1A1D∞h
913 CF2 Difluoromethylene 3B1C2v
914 CFCl chlorofluoromethylene 1A'Cs
915 SiF2 Silicon difluoride 1A1C2v
916 SiF2 Silicon difluoride 3B1C2v
917 SiF2+ Silicon difluoride cation 2A1C2v
918 CCl2 dichloromethylene 1A1C2v
919 CCl2- dichloromethylene anion 2B1C2v
920 SiCl2 Dichlorosilylene 1A1C2v
921 GeF2 Germanium difluoride 1A1C2v
922 GeCl2 Germanium dichloride 1A1C2v
923 CBr2 dibromomethylene 1A1C2v
924 CBr2 dibromomethylene 3B1C2v
925 FOO+ Fluorine dioxide cation   
926 ClOO chloroperoxy radical 2A"Cs
927 OClO Chlorine dioxide 2B1D∞h
928 OClO- Chlorine dioxide anion 1A'Cs
929 ClSO Sulfur chloride oxide 2A"Cs
930 ClS2 Sulfur chloride 2A"Cs
931 BrOO Bromine dioxide   
932 OBrO Bromine dioxide radical 2B1C2v
933 NF2 Difluoroamino radical 2B1C2v
934 PF2 Phosphorus difluoride   
935 PF2+ Phosphorus difluoride cation   
936 FClO chlorosyl fluoride 1A'Cs
937 F2O Difluorine monoxide 1A1C2v
938 ClOF Chlorine hypofluorite 1A'Cs
939 SF2 sulfur difluoride 1A1C2v
940 SF2- sulfur difluoride anion 2A'Cs
941 SF2- sulfur difluoride anion 2ΠD∞h
942 Cl2O Dichlorine monoxide 1A1C2v
943 SCl2 Sulfur dichloride 1A1C2v
944 SeF2 Selenium difluoride   
945 BrOCl Bromine hypochlorite 1A'Cs
946 SeCl2 Selenium Dichloride   
947 SBr2 Sulfur dibromide   
948 SeBr2 Selenium dibromide   
949 BrOBr Bromine oxide 1A1C2v
950 F3- trifluoride anion 1ΣgD∞h
951 Cl3- trichloride anion 1ΣgD∞h
952 Br3- tribromide anion   
953 SFCl Sulfur chloride fluoride   
954 HCCF Fluoroacetylene 1ΣC∞v
955 HCCCl Chloroacetylene 1ΣC∞v
956 HCCBr bromoacetylene 1ΣC∞v
957 HFCO formyl fluoride 1A'Cs
958 HFCO+ formyl fluoride cation 2A'Cs
959 COHCl Formyl chloride 1A'Cs
960 COHBr Formyl bromide 1A'Cs
961 BHF2 Difluoroborane 1A1C2v
962 BHCl2 Borane, dichloro- 1A1C2v
963 CHCl2 dichloromethyl radical 2B1C2v
964 CHCl2 dichloromethyl radical 2A'Cs
965 CHF2 difluoromethyl radical 2ACs
966 CHF2+ difluoromethyl cation   
967 CHFCl Chlorofluoromethyl radical   
968 CHFCl+ Chlorofluoromethyl cation   
969 CHCl2+ dichloromethyl cation   
970 CHBr2 dibromomethyl radical   
971 HOClO Chlorous acid 1AC1
972 NHF2 difluoramine   
973 NHCl2 dichloroamine   
974 CH2F2 Methane, difluoro- 1A1C2v
975 CH2FCl fluorochloromethane 1A'Cs
976 SiH2F2 difluorosilane   
977 CH2Cl2 Methylene chloride 1A1C2v
978 CH2BrF Methane, bromofluoro- 1A'Cs
979 CH2BrCl Methane, bromochloro- 1A'Cs
980 CH2Br2 dibromomethane 1A1C2v
981 SiH2Cl2 dichlorosilane 1A1C2v
982 CH3MgBr Methyl Magnesium Bromide   
983 CH2CHF Ethene, fluoro- 1A'Cs
984 C2H3Cl Ethene, chloro- 1A'Cs
985 C2H3Br vinyl bromide 1A'Cs
986 CH2FOH fluoromethanol   
987 CH2CH2Cl 2-chloroethyl radical 2A'Cs
988 CHClCH3 1-chloroethyl radical 2AC1
989 C2H5F fluoroethane 1A'Cs
990 CH3CH2Cl Ethyl chloride 1A'Cs
991 C2H5Br Ethyl bromide 1A'Cs
992 KrF2 Krypton difluoride 1ΣGD∞h
993 B4H10 Tetraborane(10) 1A1C2v
994 C4 Carbon tetramer 3ΣgD∞h
995 C4 Carbon tetramer   
996 C4H2 Diacetylene 1ΣgD∞h
997 C4H2+ diacetlyene cation 2ΠgD∞h
998 C2H3CCH 1-Buten-3-yne 1A'C1
999 C4H4 cyclobutadiene 1AgD2h
1000 C4H4 Tetrahedrane   
1001 H2CCCCH2 Butatriene 1AgD2h
1002 C4H6 1-Methylcyclopropene 1AC1
1003 C4H6 Cyclobutene 1A1C2v
1004 C4H6 Methylenecyclopropane 1A1C2v
1005 CH2CCHCH3 1,2-Butadiene 1A'C1
1006 CH2CHCHCH2 1,3-Butadiene 1AgC2h
1007 CH2CHCHCH2 1,3-Butadiene 1AC2
1008 CH3CCCH3 2-Butyne 1A1'D3h
1009 CHCCH2CH3 1-Butyne 1A'Cs
1010 CH3CHCHCH2 methylallyl radical 2A"Cs
1011 C4H8 methylcyclopropane 1A'Cs
1012 CH2C(CH3)CH3 1-Propene, 2-methyl- 1A1C2v
1013 CH2CHCH2CH3 1-Butene 1AC1
1014 CH3CHCHCH3 2-Butene, (E)- 1AgC2h
1015 CH3CHCHCH3 2-Butene, (Z)- 1A1C2v
1016 C(CH3)3 Tert-butyl radical 2A"C3v
1017 CH2CH(CH3)2 Isobutyl radical 2A'C1
1018 CH3CHCH2CH3 2-Butyl radical 1AC1
1019 CH3CH(CH3)CH3 Isobutane 1A1C3v
1020 CH3CH2CH2CH3 Butane 1AgAnti
1021 CH3CH2CH2CH3 Butane 1AGauche
1022 Li3N trilithium nitride 1A'D3h
1023 Li3N trilithium nitride 1A1C3v
1024 C2N2 Cyanogen 1ΣgD∞h
1025 P4 Phosphorus tetramer 1A1Td
1026 As4 Arsenic tetramer 1A1Td
1027 HCCCN Cyanoacetylene 1ΣC∞v
1028 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1029 H2CNCN cyanamide, methylene   
1030 HNCCNH Ethenediimine   
1031 C3H3N acrylonitrile 1A'Cs
1032 C3H3N+ acrylonitrile cation 2A"Cs
1033 CH3N3 methyl azide 1A'Cs
1034 NH2CCNH2 Diaminoacetylene 1AC2
1035 NH2CH2CN Aminoacetonitrile 1A'Cs
1036 CH3NHN2+ methyl azide, protonated 1AC1
1037 C2H5CN ethyl cyanide 1A'Cs
1038 CH5N3 Guanidine 1AC1
1039 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1040 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1041 H2NCHCHNH2 diaminoethylene   
1042 CH6N3+ guanidinium 1A1'D3h
1043 CH6N3+ guanidinium 1A1D3
1044 C3H7N Cyclopropylamine 1A'C1
1045 CH7N3 triaminomethane   
1046 C4H8 cyclobutane 1A1D2d
1047 C2H8N2 Ethylenediamine 1AgC2h
1048 CH3CH(NH2)CH3 2-Propanamine 1A'Cs
1049 N(CH3)3 Trimethylamine 1A1C3v
1050 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1051 P(CH3)3 trimethylphosphine 1A1C3v
1052 N(SiH3)3 trisilylamine   
1053 (CH3)3NH+ protonated trimethyl amine   
1054 C3H7NH3+ n-propylamine, protonated 1A'Cs
1055 C3O Tricarbon monoxide 1ΣC∞v
1056 B2O2 Diboron dioxide 1ΣgD∞h
1057 ONNO NO dimer 1Agtrans C2H
1058 ONNO NO dimer 1A1cis C2V
1059 S2N2 Disulfur dinitride 1AGD2h
1060 CS3-- Carbonotrithioate   
1061 NO3 Nitrogen trioxide 2A1'all bonds equal
1062 NO3- nitrate anion 1A1'D3h
1063 NO3+ nitrogen trioxide cation 1A1C2v
1064 SO3 Sulfur trioxide 1A1'D3h
1065 SO3-- Sulfate dianion   
1066 SeO3 selenium trioxide 1A1'D3h
1067 S4 Sulfur tetramer   
1068 S4 Sulfur tetramer   
1069 S4 Sulfur tetramer   
1070 HNO3 Nitric acid 1A'Cs
1071 NH2NO2 nitramide 1A'Cs
1072 C3H2O Propadienal   
1073 C3H2O Propadienal   
1074 C2H2O2 Ethanedial 1AgC2h
1075 H2CO3 Carbonic acid 1A1C2v
1076 H2NO3+ Nitric Acid, Protonated 1A1C2v
1077 H2SO3 Sulfurous acid 1A'Cs
1078 C2H3NO Nitrosoethylene   
1079 CH3NCO methylisocyante   
1080 HOCH2CN cyanomethanol   
1081 CH3NO2 Methane, nitro- 1A'Cs
1082 CH3ONO Methyl nitrite 1A'C1
1083 NH2COOH Carbamic acid 1A'Cs
1084 NH2COOH Carbamic acid 1AC1
1085 H3AlO3 Aluminum hydroxide   
1086 H3CO3+ carbonic acid, protonated 1A'C3h
1087 C3H4O allenol 1A'Cs
1088 C3H4O Cyclopropanone 1A1C2v
1089 CH2CHCHO Acrolein 1A'Cs
1090 CH2CHCHO Acrolein   
1091 NH2CONH2 Urea 1AC2
1092 NH2CONH2 Urea 1A'Cs
1093 NH2CONH2 Urea 1A1C2v
1094 NH2CSNH2 Thiourea 1AC2
1095 CH3COOH Acetic acid 1A'Cs
1096 CH3OCHO methyl formate 1A'Cs
1097 CHOCH2OH hydroxy acetaldehyde 1A'CS H in
1098 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1099 NH3COOH+ protonated Carbamic acid 1A'Cs
1100 H2OHCOOH Water formic acid dimer 1 1AC1
1101 H2OHCOOH Water formic acid dimer 2 1AC1
1102 HCOOHH2O Formic acid water dimer 1AC1
1103 CH3COCH2 Acetonyl radical 2A"Cs
1104 CH2C(OH)NH2 1-amino vinyl alchohol   
1105 CH3C(OH)=NH Ethaninidic acid   
1106 CH3CHNOH Acetaldoxime 1A'CS trans
1107 CH3CHNOH Acetaldoxime 1A'CS cis
1108 CH3CONH2 Acetamide 1A'C1
1109 HCONHCH3 N-methylformamide 1A'CS cis
1110 HCONHCH3 N-methylformamide 1A'CS trans
1111 CH3CSNH2 Ethanethioamide   
1112 CH5N2O+ urea, N-protonated 1A'Cs
1113 H2NCOHNH2+ urea, protonated 1A'Cs
1114 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1115 C3H5OH Cyclopropanol 1AC1
1116 C3H6O 2-Propen-1-ol 1AC1
1117 C3H6O Acetone enol 1A'Cs
1118 C3H6O Oxetane 1A1C2v
1119 C3H6O Oxetane 1A'Cs
1120 C3H6O Propylene oxide 1AC1
1121 CH3CH2CHO Propanal 1A'Cs
1122 CH3COCH3 Acetone 1A1C2v
1123 CH3COCH3- acetone anion 2A'Cs
1124 C3H6S Thietane 1A'Cs
1125 C3H6S Thiirane, methyl- 1AC1
1126 CH3CSCH3 Thioacetone 1A1C2v
1127 C2H6O2 1,2-Ethanediol 1AgC2h
1128 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1129 CH2SHCH2SH 1,2-Ethanedithiol 1AgC2h
1130 CH3SSCH3 Disulfide, dimethyl 1AC2
1131 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1132 C3H7OH 1-Propanol 1A'Cs
1133 C3H7OH 1-Propanol   
1134 CH3CHOHCH3 Isopropyl alcohol 1AC1
1135 CH3OC2H5 Ethane, methoxy- 1A'Cs
1136 C3H7SH 1-Propanethiol 1A'Cs
1137 CH3CHSHCH3 2-Propanethiol 1A'Cs
1138 CH3SCH2CH3 Ethane, (methylthio)- 1A'Cs
1139 H2OCH3OCH3 water dimethylether dimer 1AC1
1140 Li2F2 Lithium fluoride dimer   
1141 C2F2 difluoroacetylene 1ΣgD∞h
1142 C2Cl2 dichloroacetylene 1ΣgC2h
1143 FNO2 Nitryl fluoride 1A1C2v
1144 FONO Nitrosyl hypofluorite 1A'CS cis
1145 ClNO2 Nitryl chloride 1A1C2v
1146 ClONO chlorine nitrite 1A'CS cis
1147 BrONO Bromine nitrite 1A'CS trans
1148 N2F2 (Z)-Difluorodiazene 1A1C2v
1149 N2F2 Dinitrogen difluoride, (E)- 1AgC2h
1150 CF2O Carbonic difluoride 1A1C2v
1151 CF2O+ Carbonic difluoride cation   
1152 COFCl Carbonic chloride fluoride 1A'Cs
1153 CCl2O Phosgene 1A1C2v
1154 Cl2CS Thiophosgene 1A1C2v
1155 COBr2 Carbonic dibromide 1A1C2v
1156 BF3 Borane, trifluoro- 1A'D3h
1157 BF3- Borane, trifluoro- anion 2A1C3v
1158 BF3+ boron trifluoride cation 2B2C2v
1159 BF3+ boron trifluoride cation   
1160 AlF3 Aluminum trifluoride 1A1'D3h
1161 BClF2 Chlorodifluoroborane   
1162 AlF2Cl Aluminum chloride difluoride 1A1C2v
1163 ScF3 Scandium trifluoride 1A1'D3h
1164 AlFCl2 Aluminum dichloride fluoride 1A1C2v
1165 BCl3 Borane, trichloro- 1A1'D3h
1166 BCl3+ Boron Trichloride cation   
1167 GaF3 Gallium trifluoride 1A1'D3h
1168 AlCl3 Aluminum trichloride 1A1'D3h
1169 GaCl3 Gallium trichloride 1A1'D3h
1170 BBr3 Boron tribromide 1A1'D3h
1171 CF3 Trifluoromethyl radical 2A1C3v
1172 CF3- Trifluoromethyl anion 1A1C3v
1173 CF3+ Trifluoromethyl cation 1A1'D3h
1174 CF2Cl difluorochloromethyl radical   
1175 SiF3 Silicon trifluoride radical 2A1C3v
1176 SiF3+ Silicon trifluoride cation 1A1'D3h
1177 CFCl2 dichlorofluoromethyl radical   
1178 CBr3 tribromomethyl radical   
1179 FOOF Perfluoroperoxide 1AC2
1180 ClO2F Chloryl fluoride 1A'Cs
1181 F2SO Thionyl Fluoride 1A'Cs
1182 ClOOCl Dichlorine dioxide 1AC2
1183 SOCl2 thionyl chloride 1A'Cs
1184 SSCl2 Thiothionyl chloride   
1185 NF3 Nitrogen trifluoride 1A1C3v
1186 NF3- Nitrogen trifluoride anion 2ACs
1187 PF3 Phosphorus trifluoride 1A1C3v
1188 NCl3 nitrogen trichloride 1A1C3v
1189 AsF3 Arsenic trifluoride 1A1C3v
1190 PCl3 Phosphorus trichloride 1A1C3v
1191 AsCl3 Arsenous trichloride 1A1C3v
1192 NBr3 Nitrogen Tribromide 1A1C3v
1193 PBr3 Phosphorus tribromide 1A1C3v
1194 ClSSCl Disulfur dichloride 1AC2
1195 SF3 Sulfur trifluoride 2A'Cs
1196 ClF3 Chlorine trifluoride 1A1'D3h
1197 ClF3 Chlorine trifluoride 1A1C2v
1198 BrF3 Bromine trifluoride 1A1C2v
1199 HClO3 Chloric Acid 1A'Cs
1200 HClO3 Chloric Acid 1AC1
1201 CHF3 Methane, trifluoro- 1A1C3v
1202 CHF2Cl difluorochloromethane 1A'Cs
1203 SiHF3 trifluorosilane   
1204 CHFCl2 fluorodichloromethane 1A'Cs
1205 CDCl3 trichloromethane-d 1A1C3v
1206 CHCl3 Chloroform 1A1C3v
1207 CHBrF2 Methane, bromodifluoro- 1A'Cs
1208 SiHCl3 Trichlorosilane 1A1C3v
1209 CHFClBr fluorochlorobromomethane 1AC1
1210 CHBrCl2 Methane, bromodichloro- 1A'Cs
1211 CHBr2F dibromofluoromethane   
1212 CHClBr2 Methane, dibromochloro- 1A'Cs
1213 CHBr3 bromoform 1A1C3v
1214 NF3H+ protonated nitrogen trifluoride 1A1C3v
1215 AsF3H+ Arsenic trifluoride, protonated   
1216 CH2CF2 Ethene, 1,1-difluoro- 1A1C2v
1217 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1218 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1219 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1220 CH2CCl2 Ethene, 1,1-dichloro- 1A1C2v
1221 CHClCHCl Ethene, 1,2-dichloro-, (E)- 1AgC2h
1222 CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1A1C2v
1223 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1224 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1225 CH3COF Acetyl fluoride 1A'NULL
1226 CH3COCl Acetyl Chloride 1A'Cs
1227 C2H4F2 1,2-difluoroethane 1AgC2H anti
1228 C2H4F2 1,2-difluoroethane 1AC2 gauche
1229 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1230 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1231 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1232 CH3CHFCl Ethane, 1-chloro-1-fluoro- 1AC1
1233 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AgC2h
1234 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1235 CH3CHCl2 Ethane, 1,1-dichloro- 1A'Cs
1236 CH2BrCH2Cl 1-bromo-2-chloroethane   
1237 CH2BrCH2Cl 1-bromo-2-chloroethane   
1238 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1239 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1240 CH2CHCH2F Allyl Fluoride   
1241 CH2CHCH2F Allyl Fluoride   
1242 CH3CHCHF trans-1-Fluoro-1-propene   
1243 C3H5Cl 1-Propene, 3-chloro- 1AC1
1244 C3H5Cl 1-chloro-1-propene(E) 1A'Cs
1245 C3H5Cl 1-chloro-1-propene(Z) 1A'Cs
1246 CH2FCH2OH 2-fluoroethanol   
1247 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1248 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1249 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1250 CH2FCH2CH3 1-Fluoropropane   
1251 CH3CHFCH3 2-Fluoropropane 1A'Cs
1252 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1253 B5H9 pentaborane9   
1254 C5H4 pentatetraene   
1255 C5H6 Propellane 1A1D3h
1256 C5H7 cyclopentenyl radical 2A2C2v
1257 C5H8 Bicyclo[1.1.1]pentane   
1258 C5H8 Ethenylcyclopropane 1A'Cs
1259 CH2N4 1H-Tetrazole 1A'Cs
1260 C3H3N2 imidazolyl radical 2B1C2v
1261 C3H3N2- imidizolyl anion 1A1C2v
1262 C4H4N pyrrolide radical 2A2C2v
1263 C4H4N- pyrrolide anion 1A1C2v
1264 C3H4N2 1H-Imidazole 1A'Cs
1265 C3H4N2 2H-Imidazole 1A1C2v
1266 C3H4N2 4H-Imidazole 1A'Cs
1267 C4H5N Pyrrole 1A1C2v
1268 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1269 C4H6N+ pyrrole, beta-protonated 1A'Cs
1270 C4H6N+ pyrrole, protonated 1A1C2v
1271 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1272 CH3CH2CH2CN Butanenitrile 1A'Cs
1273 C(NH2)H2CH2CH2CH3 1-Butanamine 1A'Cs
1274 NH(C2H5)2 diethylamine 1A'Cs
1275 NC4H12+ tetramethyl ammonium cation 1A1Td
1276 C3O2 Carbon suboxide 1ΣGD∞h
1277 B2O3 diboron trioxide   
1278 B2O3 diboron trioxide   
1279 MgCO3 Magnesium Carbonate 1A1C2v
1280 BeCO3 Beryllium Carbonate 1A1C2v
1281 ONONO Nitrosyl nitrite 1A1C2v
1282 HOONO2 peroxy nitric acid 1AC1
1283 C3H2O2 Propiolic acid 1A'Cs
1284 CHOOCHO diformyl ether   
1285 H2SeO4 Selenic acid 1AC2
1286 C3H3NO Isoxazole 1A'Cs
1287 C3H3NO Oxazole 1A'Cs
1288 C3H3NS Thiazole   
1289 C4H4O Furan 1A1C2
1290 CH3COCCH 3-butyn-2-one 1A'Cs
1291 C4H4Se selenophene   
1292 C3H4O2 Methyl glyoxal 1A'Cs
1293 HOCHCCHOH allenediol 1AC2
1294 C2H4O3 1,2,3-trioxolane 1A'Cs
1295 HOCH2COOH Hydroxyacetic acid 1ACs
1296 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1297 CH3OCH2CN Methoxyacetonitrile 1AC1
1298 CH3SO2NH2 methanesulfonamide 1A'Cs
1299 CH2CHSCHCH2 Divinyl sulfide   
1300 CH3CH2COOH Propanoic Acid 1A'Cs
1301 HCOOC2H5 Ethyl formate 1A'Cs
1302 C2H6O2S Dimethyl sulfone 1A1C2v
1303 CH3SSSCH3 dimethyl trisulfide 1AC2
1304 C4H8S Thiophene, tetrahydro- 1AC1
1305 C3H8O2 1,3-Propanediol 1A1C1
1306 C4H10O 1-Butanol 1A'Cs
1307 C4H10O 1-Propanol, 2-methyl- 1AC1
1308 C4H10O Ethoxy ethane 1A1C2v
1309 C4H10O Methyl propyl ether 1AC1
1310 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1311 C4H9SH 1-Butanethiol   
1312 BrONO2 Bromine nitrate 1A'Cs
1313 SO2F2 Sulfuryl fluoride 1A1C2v
1314 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1315 CF2Cl2 difluorodichloromethane 1A1C2v
1316 TiF4 Titanium tetrafluoride 1A1Td
1317 CF3Br Bromotrifluoromethane 1A1C3v
1318 GeF4 Germanium tetrafluoride 1A1Td
1319 CCl4 Carbon tetrachloride 1A1Td
1320 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1321 CBrCl2F bromodichlorofluoromethane   
1322 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1323 GeCl4 Germanium Tetrachloride 1A1Td
1324 CBr2ClF dibromochlorofluoromethane   
1325 CBr2Cl2 dibromodichloromethane 1A1C2v
1326 CFBr3 fluorotribromomethane 1A1C3v
1327 CBr3Cl tribromochloromethane 1A1C3v
1328 SiBr4 Silicon tetrabromide 1A1Td
1329 GeBr4 Germanium tetrabromide   
1330 ClOF3 Chlorine trifluoride oxide 1A'Cs
1331 SF4 Sulfur tetrafluoride 1A1C2v
1332 SeF4 Selenium tetrafluoride   
1333 SCl4 Sulfur tetrachloride   
1334 HClO4 perchloric acid 1ACs
1335 CF3OH trifluoromethanol 1A'Cs
1336 CH2ClCCCl 1,3-dichloropropyne   
1337 CHCl2CCH 3,3-dichloropropyne   
1338 CHCl2CHO dichloroacetaldehyde   
1339 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1340 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1341 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1342 SiCl3CH3 methyltrichlorosilane 1A1C3v
1343 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1344 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1345 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1346 CH2FCH2CH2F 1,3-difluoropropane   
1347 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1348 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1349 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1350 C2H2N2O Furazan   
1351 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1352 NH3BF3 Amminetrifluoroboron 1A1C3v
1353 C6H2 hexatriyne 1ΣgD∞h
1354 C6H5- phenyl anion 1A1C2v
1355 C6H6 Prismane   
1356 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1357 C6H6 Benzene 1A1gD6h
1358 C6H6 Benzvalene 1A1C2v
1359 C6H6 Dewar Benzene   
1360 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1361 C6H6 Trimethylenecycopropane 1A'D3h
1362 C6H7+ benzene, protonated 1A1C2v
1363 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1364 C6H10 1,5-Hexadiene 1AgC2
1365 C6H10 3-Hexyne 1A1C2v
1366 C6H12 (E)-hex-3-ene 1AGCi
1367 C6H12 (Z)-hex-3-ene 1AC2
1368 C6H12 2,3-dimethylbut-1-ene 1A'C2
1369 C6H12 hex-1-ene 1A'Cs
1370 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1371 C4H2N2 Fumaronitrile 1AgC2h
1372 C5H6N+ Pyridinium 1A1C2v
1373 Na2CO3 Sodium Carbonate 1A1C2v
1374 MgSO4 Magnesium Sulfate 1A1C2v
1375 N2O4 Dinitrogen tetroxide 1AgD2d
1376 C3H2O3 vinylene carbonate   
1377 C2H2O4 Oxalic Acid 1AgC2h
1378 C2H4N2S2 Ethanedithioamide 1AGC2h
1379 C2H4CO3 Ethylene carbonate 1A1C2v
1380 C2H4CO3 Ethylene carbonate 1AC2
1381 C2H4O4 Formic acid dimer 1AGC2h
1382 C5H6O 2H-Pyran   
1383 C5H6O Pentadienal   
1384 C4H6O2 γ–Butyrolactone 1AC1
1385 C4H6OS Vinyl sulfoxide 1A'Cs
1386 C3H6O3 1,3,5-Trioxane 1A1C1
1387 C3H6S3 1,3,5-Trithiane 1A1C3v
1388 C4H7NO Ethoxyacetonitrile 1A'Cs
1389 HCONH2CN2H4 formamide aminomethanimine dimer 1AC1
1390 C5H8O Cyclopentanone 1AC2
1391 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1392 C4H8O2 Ethyl acetate 1A'Cs
1393 C5H10O 2-methylbutyraldehyde 1AC1
1394 C5H10O 3-Pentanone 1A1C2v
1395 C4F2 difluorobutadiyne   
1396 ClCOClCO Oxalyl chloride 1AGC2h
1397 C2ClF3 Ethene, chlorotrifluoro-   
1398 CF2CCl2 difluorodichloroethylene 1A1C2v
1399 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1400 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1401 C2Br4 tetrabromoethene   
1402 CF3OF Trifluoromethylhypofluorite 1A'Cs
1403 SiF5- silicon pentafluoride anion   
1404 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1405 PF5 Phosphorus pentafluoride 1A1'D3h
1406 AsF5 Arsenic pentafluoride 1A1'D3h
1407 SF5 Sulfur pentafluoride 2A1C4v
1408 SF5+ pentafluoro sulfur cation 1A1'D3h
1409 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1410 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1411 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1412 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1413 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1414 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1415 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1416 C4H8O2 Butanoic acid 1AC1
1417 C7H7 cycloheptatrienyl radical 2A2C2v
1418 C7H7+ cycloheptatrienyl cation 1A1'D7h
1419 C7H12 Norbornane 1A1C2v
1420 C7H14 cycloheptane 1AC2
1421 CH(CN)3 tricyanomethane   
1422 HN=C=C(CN)2 Dicyanoketenimine   
1423 C5H4O2 furfural 1A'OCCO cis
1424 C5H4O2 furfural 1A'OCCO trans
1425 C6H6O 2,5-Cyclohexadienone 1A1C2v
1426 C5H8O2 Acetylacetone 1AC2
1427 C7H10 Norbornene   
1428 C6H12O Oxepane   
1429 F2CCCF2 tetrafluoroallene   
1430 CF3COO- trifluoro acetate anion 1A'Cs
1431 PF6 Hexafluorophosphate neutral 2B2C2v
1432 PF6- Hexafluorophosphate ion 1A1GOh
1433 SF6 Sulfur Hexafluoride 1A1GOh
1434 SF5Cl sulfur chloropentafluoride 1A1C4v
1435 CF3CHF2 pentafluoroethane 1A'Cs
1436 C8H6 Calicene 1A1C2v
1437 C8H8 cubane 1A1GOh
1438 S4N4 Tetrasulfur tetranitride   
1439 C6H5CHO benzaldehyde 1A'Cs
1440 C5H9NO2 Proline 1AC1
1441 C4F4 tetrafluorcyclobutadiene 1AGC2h
1442 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1443 C2Cl6 hexachloroethane 1A1gD3d
1444 C6H4F2 1,4-difluorobenzene 1AgD2h
1445 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1446 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1447 C6H4Cl2 1,4-dichlorobenzene   
1448 C6H5NO nitrosobenzene 1A'Cs
1449 C9H12 n-propyl benzene 1A'Cs
1450 C(CN)4 tetracyanomethane 1A1Td
1451 C3H3N3O3 cyanuric acid 1A1'D3h
1452 C3F6 hexafluoropropene   
1453 C10H8 Azulene 1A1C2v
1454 C10H8 naphthalene 1AgD2h
1455 C10H10 bullvalene   
1456 C10H22 Decane 1AGC2h
1457 C4F6 perfluorobutadiene 1AC2
1458 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- 1A'Cs
1459 B12H12-- Dodecahydrododecaborate(2-)   
1460 C12H8 biphenylene 1AgD2h
1461 S2F10 disulphur decafluoride   
1462 C13H10 Fluorene   
1463 C14H14 Bibenzyl 1AC2
1464 C6H5COC6H5 benzophenone 1AC2
1465 C19H16 Triphenylmethane 1AC3
1466 C24H12 Coronene 1A1GD6h
1467 C60 Buckminsterfullerene 1AGIh

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 LiH- lithium hydride anion lih-  
13 NaH- sodium hydride anion nah-  
14 KH Potassium hydride kh  
15 KH+ Potassium hydrogen cation kh+  
16 CuH Copper monohydride cuh  
17 Be- Beryllium atom anion be-  
18 Ca Calcium atom ca  
19 Ca- Calcium atom anion ca-  
20 Ca+ Calcium atom cation ca+  
21 Zn Zinc atom zn  
22 Zn- Zinc atom anion zn-  
23 Zn+ Zinc atom cation zn+  
24 BeH- berylium monohydride anion beh-  
25 BeH+ beryllium monohydride cation beh+  
26 MgH- magnesium monohydride anion mgh-  
27 MgH+ magnesium monohydride cation mgh+  
28 CaH Calcium monohydride cah  
29 CaH+ Calcium monohydride cation cah+  
30 ZnH Zinc monohydride znh  
31 CaH2 Calcium Hydride cah2  
32 ZnH2 Zinc hydride znh2  
33 B- Boron atom anion b-  
34 BH- boron monohydride anion bh-  
35 BH+ boron monohydride cation bh+  
36 AlH- aluminum monohydride anion alh-  
37 AlH+ aluminum monohydride cation alh+  
38 AlH2- aluminum dihydride anion alh2-  
39 AlH2+ aluminum dihydride cation alh2+  
40 BH3- boron trihydride anion bh3-  
41 AlH4- Aluminum tetrahydride anion alh4-  
42 C- Carbon atom anion c-  
43 Ti Titanium atom ti  
44 Ti- Titanium atom anion ti-  
45 Ti+ Titanium atom cation ti+  
46 Sn Tin atom sn  
47 Sn+ Tin cation sn+  
48 CH- methylidyne anion ch-  
49 CH+ Methylidyne cation ch+  
50 SiH2- silicon dihydride anion sih2-  
51 SiH2+ silicon dihydride cation sih2+  
52 SiH3- Silyl anion sih3-  
53 CH4+ Methane cation ch4+  
54 SnH4 Stannane snh4  
55 Sb Antimony atom sb  
56 NH- Imidogen anion nh-  
57 NH+ imidogen cation nh+  
58 PH- phosphorus monohydride anion ph-  
59 PH+ phosphorus monohydride cation ph+  
60 SbH Antimony monohydride sbh  
61 PH2- Phosphino anion ph2-  
62 PH2+ Phosphino cation ph2+  
63 SbH3 Stibine sbh3  
64 Cr Chromium atom cr  
65 Te Tellurium atom te  
66 Te+ Tellurium atom cation te+  
67 TeH Telluryl radical teh  
68 H2Te Hydrogen Telluride h2te  
69 Mn Manganese atom mn  
70 I Iodine atom iodine  
71 I- Iodine atom anion iodine-  
72 I+ Iodine atom cation iodine+  
73 HI Hydrogen iodide hi  
74 HI+ Hydrogen iodide cation hi+  
75 H2F+ dihydrogen fluoride cation h2f+  
76 H2I+ Iodonium h2i+  
77 Fe Iron atom fe  
78 Xe Xenon atom xe  
79 NeH+ neon hydrogen cation neh+  
80 XeH+ Xenon, protonated xeh+  
81 Co Cobalt atom cobalt  
82 Ni Nickel atom ni  
83 Li2- lithium diatomic anion li2-  
84 NaLi- lithium sodium anion lina-  
85 NaLi+ lithium sodium cation lina+  
86 LiK Lithium Potassium lik  
87 NaK Sodium Potassium nak  
88 NaK+ Sodium Potassium diatomic cation nak+  
89 K2 Potassium diatomic k2  
90 Cu2 Copper diatomic cu2  
91 Be2- Beryllium diatomic anion be2-  
92 Be2+ Beryllium diatomic cation be2+  
93 Mg2- magnesium diatomic anion mg2-  
94 Mg2+ magnesium diatomic cation mg2+  
95 Ca2 Calcium diatomic ca2  
96 B2- Boron diatomic anion b2-  
97 Al2- aluminum diatomic anion al2-  
98 Al2+ aluminum diatomic cation al2+  
99 CaC Calcium monocarbide cac  
100 BC- boron monocarbide anion bc-  
101 BC+ boron monocarbide cation bc+  
102 C2- carbon diatomic anion c2-  
103 SiC- silicon monocarbide anion sic-  
104 SiC+ silicon monocarbide cation sic+  
105 Si2- silcon diatomic anion si2-  
106 Si2+ silcon diatomic cation si2+  
107 C2H+ Ethynyl cation c2h+  
108 ZnCH2 Zinc methylene znch2  
109 CuCH3 monomethyl copper cuch3  
110 ZnCH3 Zinc monomethyl znch3  
111 CH3CH methylmethylene ch3ch  
112 CH2SiH2 silaethylene ch2sih2  
113 C2H5+ Ethyl cation c2h5+  
114 BeN- Beryllium mononitride anion ben-  
115 BN- boron nitride anion bn-  
116 AlN- aluminum mononitride anion aln-  
117 AlN+ aluminum mononitride cation aln+  
118 BN+ boron nitride cation bn+  
119 CN+ Cyano cation cn+  
120 CP- carbon monophosphide anion cp-  
121 CP+ carbon monophosphide cation cp+  
122 SiN- silicon mononitride anion sin-  
123 SiN+ silicon mononitride cation sin+  
124 SiP- Silicon monophosphide anion sip-  
125 SiP+ Silicon monophosphide cation sip+  
126 TiN Titanium mononitride tin  
127 PN- phosphorus nitride anion pn-  
128 PN+ phosphorus nitride cation pn+  
129 P2- phosphorus diatomic anion p2-  
130 P2+ phosphorus diatomic cation p2+  
131 SbN Antimony nitride sbn  
132 HNB hydrogen nitrogen boron hnb  
133 HCN- Hydrogen cyanide anion hcn-  
134 HPO+ Hydrogen phosphorus oxide cation hpo+  
135 H2CN+ hydrocyanonium cation h2cn+  
136 CH3NH3+ protonated methylamine ch3nh3+  
137 LiO- lithium oxide anion lio-  
138 LiO+ lithium oxide cation lio+  
139 NaO- sodium oxide anion nao-  
140 NaO+ sodium oxide cation nao+  
141 KO Potassium monoxide ko  
142 KO+ Potassium monoxide cation ko+  
143 CuO Copper Monoxide cuo  
144 BeO- Beryllium monoxide anion beo-  
145 BeS beryllium sulfide bes  
146 MgO magnesium oxide mgo  
147 MgO- magnesium oxide anion mgo-  
148 MgO+ magnesium oxide cation mgo+  
149 CaO Calcium monoxide cao  
150 MgS magnesium sulfide mgs  
151 MgS- magnesium sulfide anion mgs-  
152 MgS+ magnesium sulfide cation mgs+  
153 CaS Calcium sulfide cas  
154 ZnO zinc monoxide zno  
155 BeS- Beryllium monosulfide anion bes-  
156 BeS+ Beryllium monosulfide cation bes+  
157 BO- boron monoxide anion bo-  
158 AlO- Aluminum monoxide anion alo-  
159 AlO+ aluminum monoxide cation alo+  
160 BS- boron monosulfide anion bs-  
161 BS+ boron monosulfide cation bs+  
162 AlS- aluminum monosulfide anion als-  
163 AlS+ aluminum monosulfide cation als+  
164 BO+ boron monoxide cation bo+  
165 CS- carbon monosulfide anion cs-  
166 CS+ carbon monosulfide cation cs+  
167 SiO- silicon monoxide anion sio-  
168 SiO+ silicon monoxide cation sio+  
169 SiS- silicon monosulfide anion sis-  
170 SiS+ silicon monosulfide cation sis+  
171 CSe- Carbon monoselenide anion cse-  
172 CSe+ Carbon monoselenide cation cse+  
173 NS+ nitrogen sulfide cation ns+  
174 PO- phosphorus monoxide anion po-  
175 PO+ phosphorus monoxide cation po+  
176 PS- phosphorus monosulfide anion ps-  
177 PS+ phosphorus monosulfide cation ps+  
178 SO- sulfur monoxide anion so-  
179 S2- sulfur diatomic anion s2-  
180 S2+ sulfur diatomic cation s2+  
181 SeO- selenium monoxide anion seo-  
182 SeO+ selenium monoxide cation seo+  
183 SeS Selenium monosulfide ses  
184 SeS- selenium monosulfide anion ses-  
185 SeS+ selenium monosulfide cation ses+  
186 TeO Tellurium monoxide teo  
187 Se2- selenium diatomic anion se2-  
188 Se2+ selenium diatomic cation se2+  
189 Te2 Tellurium diatomic te2  
190 NaOH sodium hydroxide naoh  
191 KOH Potassium hydroxide koh  
192 MgOH magnesium hydroxide mgoh  
193 CaOH Calcium monohydroxide caoh  
194 HCS Thioformyl radical hcs  
195 HCS- Thioformyl anion hcs-  
196 HCS+ Thioformyl cation hcs+  
197 HNO- Nitrosyl hydride anion hno-  
198 HO2- Hydroperoxy anion ho2-  
199 CH3S thiomethoxy ch3s  
200 LiCl- lithium chloride anion licl-  
201 LiCl+ lithium chloride cation licl+  
202 NaF- sodium fluoride anion naf-  
203 KF Potassium Fluoride kf  
204 NaCl- sodium chloride anion nacl-  
205 NaCl+ sodium chloride cation nacl+  
206 KCl Potassium Chloride kcl  
207 CuF Copper monofluoride cuf  
208 LiBr- lithium bromide anion libr-  
209 LiBr+ lithium bromide cation libr+  
210 CuCl Copper monochloride cucl  
211 NaBr Sodium Bromide nabr  
212 NaBr- sodium bromide anion nabr-  
213 NaBr+ sodium bromide cation nabr+  
214 KBr Potassium Bromide kbr  
215 LiI Lithium Iodide lii  
216 NaI Sodium Iodide nai  
217 KI Potassium Iodide ki  
218 LiF- lithium fluoride anion lif-  
219 BeF Beryllium monofluoride bef  
220 BeF+ Beryllium monofluoride cation bef+  
221 BeCl beryllium monochloride becl  
222 MgF Magnesium monofluoride mgf  
223 MgF- magnesium fluoride anion mgf-  
224 CaF Calcium monofluoride caf  
225 MgCl magnesium monochloride mgcl  
226 MgCl- magnesium monochloride anion mgcl-  
227 MgCl+ magnesium monochloride cation mgcl+  
228 CaCl calcium monochloride cacl  
229 ZnF- Zinc monofluoride anion znf-  
230 ZnF+ Zinc monofluoride cation znf+  
231 ZnCl Zinc monochloride zncl  
232 CaBr Calcium monobromide cabr  
233 BeCl- beryllium monochloride anion becl-  
234 BeCl+ beryllium monochloride cation becl+  
235 BF- Boron monofluoride anion bf-  
236 BF+ Boron monofluoride cation bf+  
237 AlF- Aluminum monofluoride anion alf-  
238 AlF+ Aluminum monofluoride cation alf+  
239 BCl- boron monochloride anion bcl-  
240 BCl+ boron monochloride cation bcl+  
241 AlCl- aluminum monochloride anion alcl-  
242 AlCl+ aluminum monochloride cation alcl+  
243 AlI Aluminum monoiodide ali  
244 CF- carbon monofluoride anion cf-  
245 CF+ carbon monofluoride cation cf+  
246 CCl- carbon monochloride anion ccl-  
247 CCl+ carbon monochloride cation ccl+  
248 SiCl- silicon monochloride anion sicl-  
249 SiCl+ silicon monochloride cation sicl+  
250 NF- nitrogen monofluorine anion nf-  
251 NF+ nitrogen monofluoirde cation nf+  
252 NCl- nitrogen monochloride anion ncl-  
253 NCl+ nitrogen monochloride cation ncl+  
254 PF- phosphorus monofluoride anion pf-  
255 PF+ phosphorus monofluoride cation pf+  
256 PCl- phosphorus monochloride anion pcl-  
257 PCl+ phosphorus monochloride cation pcl+  
258 SbF Antimony monofluoride sbf  
259 SbCl Antimony monochloride sbcl  
260 FO- flourine oxide anion fo-  
261 FO+ fluorine monoxide cation fo+  
262 ClO- chlorine monoxide anion clo-  
263 SF- sulfur monofluoride anion sf-  
264 SCl- sulfur monochloride anion scl-  
265 IO Iodine monoxide io  
266 ClF- clorine monofluoride anion clf-  
267 BrF- bromine fluoride anion brf-  
268 BrF+ bromine fluoride cation brf+  
269 BrCl- bromine chloride anion brcl-  
270 BrCl+ bromine chloride cation brcl+  
271 IF Iodine monofluoride if  
272 ICl Iodine monochloride icl  
273 IBr Iodine monobromide ibr  
274 I2 Iodine diatomic i2  
275 I2+ Iodine diatomic cation i2+  
276 HOI Hypoiodous acid hoi  
277 FHF Hydrogen difluoride fhf  
278 NH2F monofluoroamine nh2f  
279 H2F2 Hydrogen fluoride dimer h2f2  
280 CH3I methyl iodide ch3i  
281 SiH3I Silyl Iodide sih3i  
282 C3+ carbon trimer cation c3+  
283 C3H3- Propargyl anion c3h3-  
284 C3H3+ cyclopropenyl cation cpr+  
285 C3H3+ Propargyl cation c3h3+  
286 Zn(CH3)2 dimethyl zinc dmz  
287 KCN Potassium cyanide kcn  
288 CuCN Copper cyanide cucn  
289 N3- azide anion n3-  
290 HCNN diazomethyl radical hcnn  
291 CH2N2 diazirine ch2n2  
292 CH2NN diazomethane ch2nn  
293 CH2CHNH2 aminoethene aminoethene  
294 CH2NCH3 N-methylmethanimine nmm  
295 NH2BHNH2 diaminoborane nh2bhnh2  
296 NH2CH2NH3+ diaminoethane, protonated pdam  
297 CNO- fulminate cno-  
298 NCO- cyanate nco-  
299 SCN thiocyanato radical scn  
300 SCN- thiocyanide anion scn-  
301 N2O+ Nitrous oxide cation n2o+  
302 OCS+ Carbonyl sulfide cation cos+  
303 CS2+ Carbon disulfide cation cs2+  
304 SCTe Carbon sulfide Telluride scte  
305 NO2- Nitrogen dioxide anion no2-  
306 PO2- Phosphorus dioxide anion po2-  
307 PO2+ Phosphorus dioxide cation po2+  
308 O3- Ozone anion o3-  
309 O3+ Ozone cation o3+  
310 SO2- Sulfur dioxide anion so2-  
311 SO2+ Sulfur dioxide cation so2+  
312 TeO2 Tellurium Dioxide teo2  
313 CS2H+ Carbon disulfide, protonated cs2h+  
314 HCO2- formate anion hco2-  
315 HNNO nitrosoazane hnno  
316 HOCO+ Hydrocarboxyl cation hoco+  
317 HNO2+ nitrous acid cation hno2+  
318 CH2CO+ Ketene cation ch2co+  
319 CH3CO- Acetyl anion ch3co-  
320 CH3CO+ acetyl cation ch3co+  
321 CH3OO- methylperoxy anion ch3oo-  
322 CH3OO+ methylperoxy cation ch3oo+  
323 CH2CHOH ethenol ch2choh  
324 NH3CHO+ Formamide, N-Protonated nh3cho+  
325 ZnF2 Zinc difluoride znf2  
326 ICN Cyanogen iodide icn  
327 CaCl2 Calcium Chloride cacl2  
328 ZnCl2 Zinc dichloride zncl2  
329 CaBr2 Calcium dibromide cabr2  
330 CaF2 Calcium difluoride caf2  
331 INO Nitrosyl iodide ino  
332 CF2- Difluoromethylene anion cf2-  
333 CF2+ Difluoromethylene cation cf2+  
334 CCl2+ dichloromethylene cation ccl2+  
335 FOO Dioxygen monofluoride radical foo  
336 ClOO+ chloroperoxy cation cloo+  
337 OClO+ Chlorine dioxide cation oclo+  
338 NF2+ Difluoroamino cation nf2+  
339 SF2+ sulfur difluoride cation sf2+  
340 I3- triiodide i3-  
341 HCCF+ fluoroacetylene cation hccf+  
342 CH2FI fluoroiodomethane ch2fi  
343 CH2ClI chloroiodomethane ch2cli  
344 CH2BrI bromoiodomethane ch2bri  
345 CH2I2 Diiodomethane ch2i2  
346 CH2CHF+ fluoroethene cation ch2chf+  
347 C2H3I Vinyl iodide c2h3i  
348 CH3OCl methyl hypochlorite ch3ocl  
349 CH3SiFH2 fluoromethylsilane ch3sifh2  
350 C2H5I Ethyl iodide c2h5i  
351 XeF2 Xenon difluoride xef2  
352 C4+ Carbon tetramer cation c4+  
353 B(CH3)3 trimethylborane bme3  
354 Al(CH3)3 trimethyl aluminum tma  
355 SiH(CH3)3 trimethylsilane trimsi  
356 C2N2+ Cyanogen cation c2n2+  
357 C3H7N Azetidine azet  
358 CH3NHNHCH3 dimethyl hydrazine dmh  
359 As(CH3)3 trimethyl arsine tmas  
360 Li2O2 dilithium dioxide li2o2  
361 K2O2 dipotassium dioxide k2o2  
362 CO3-- carbonate co3--  
363 SO3- Sulfur trioxide anion so3-  
364 SO3+ Sulfur trioxide cation so3+  
365 TeO3 Tellurium trioxide teo3  
366 HCO3- bicarbonate anion hco3-  
367 HSO3 Hydroxysulfonyl radical hso3  
368 C2H2CO cyclopropenone c2h2co  
369 HCCCHO 2-propynal hcccho  
370 C2H2O2+ Ethanedial cation c2h2o2+  
371 H2CS3 thiocarbonic acid h2cs3  
372 CH3COO- acetate anion ch3coo-  
373 H3BO3 Boric acid h3bo3  
374 C3H4O 2-Propyn-1-ol c107197  
375 C3H4O Methylketene c6004440  
376 NH2CONH2+ Urea cation urea+  
377 C2H4O2 1,3-dioxetane c2h4o2  
378 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
379 C2H5OO ethylperoxy radical c2h5oo  
380 CH3OOCH3 dimethylperoxide dmp  
381 CH3COHCH3+ acetone, protonated acetoneh+  
382 Na2F2 Sodium Fluoride Dimer na2f2  
383 Na2Cl2 Disodium dichloride na2cl2  
384 C2Cl2+ dichloroacetylene cation c2cl2+  
385 AlBr3 Aluminum Bromide albr3  
386 ClO3 Chlorine trioxide clo3  
387 ClO3- chlorate anion clo3-  
388 BrO3- Bromate anion bro3-  
389 CCl3- Trichloromethyl anion ccl3-  
390 CCl3+ Trichloromethyl cation ccl3+  
391 SiCl3 trichlorosilyl radical sicl3  
392 SiCl3+ trichlorosilyl cation sicl3+  
393 FSSF Difluorodisulfane fssf  
394 S2F2 Thio-thionyl fluoride s2f2  
395 SeOCl2 selenium oxychloride seocl2  
396 NF3+ Nitrogen trifluoride cation nf3+  
397 SbF3 Antimony Trifluoride sbf3  
398 SbCl3 Antimony Trichloride sbcl3  
399 AsBr3 Arsenic tribromide asbr3  
400 NI3 Nitrogen triiodide ni3  
401 PI3 Phosphorus triiodide pi3  
402 IF3 iodone trifluoride if3  
403 CHF2I difluoroiodomethane chf2i  
404 CHFClI fluorochloroiodomethane chfcli  
405 CHCl2I dichloroiodomethane chcl2i  
406 CHI3 Iodoform chi3  
407 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
408 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
409 C2H2Br2 1,1-dibromoethene c2h2br2  
410 CH2FCHO Fluoroacetaldehyde ch2fcho  
411 CH2ClCHO chloroacetaldehyde ch2clcho  
412 CH2CFCH3 2-fluoropropene 2fpro  
413 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
414 CH3CH2CH2Br n-propyl bromide prbr  
415 CH3CHBrCH3 i-propyl bromide iprbr  
416 C3H9O+ trimethyl oxonium cation c3h9o+  
417 C5H5 cyclopentadienyl radical c5h5  
418 C5H5- cylopentadienyl anion c5h5-  
419 C5H6 1,3-Cyclopentadiene c542927  
420 C5H6 1-Buten-3-yne, 2-methyl- c78808  
421 C5H6 3-Penten-1-yne, (E)- c2004695  
422 C5H6 3-Penten-1-yne, (Z)- c1574409  
423 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
424 C5H6 Cyclopropylacetylene c6746947  
425 C5H7 1,3-pentadienyl radical pdyl  
426 C5H8 1,2-Butadiene, 3-methyl- c598254  
427 C5H8 1,2-Pentadiene c591957  
428 C5H8 1,3-Butadiene, 2-methyl- c78795  
429 C5H8 1,3-Pentadiene, (E)- c2004708  
430 C5H8 1,3-Pentadiene, (Z)- c1574410  
431 C5H8 1,4-Pentadiene c591935  
432 C5H8 1-pentyne a1pentyne  
433 C5H8 2,3-Pentadiene c591968  
434 C5H8 Cyclobutane, methylene- c1120565  
435 C5H8 Cyclopentene c142290  
436 CH3CCCH2CH3 2-Pentyne 2pentyne  
437 C5H10 1-Butene, 2-methyl- c563462  
438 C5H10 2-Butene, 2-methyl- c513359  
439 C5H10 2-Pentene, (E)- c646048  
440 C5H10 2-Pentene, (Z)- c627203  
441 C5H10 Cyclopentane c287923  
442 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
443 CH2CHCH2CH2CH3 1-pentene pentene  
444 C5H11 2-Methylbut-2-yl radical c4348350  
445 C5H12 Butane, 2-methyl- buta2  
446 C5H12 Pentane pentane  
447 C5H12 Propane, 2,2-dimethyl- neopentane  
448 Si(CH3)4 tetramethylsilane tms  
449 N2O3 Dinitrogen trioxide n2o3  
450 C3H2N2 Malononitrile c3h2n2  
451 C2H3N3 1H-1,2,4-Triazole c288880  
452 C3H4N2 1H-Pyrazole 1hpyraz  
453 C4H5N (E)-2-Butenenitrile c627269  
454 C4H5N (Z)-2-Butenenitrile c1190767  
455 C4H5N 2H-pyrrole pyrrole2  
456 C4H5N 3H-pyrrole pyrrole3  
457 C4H5N Cyclopropanecarbonitrile c5500210  
458 CH2CHCH2CN Allylcyanide ch2chch2cn  
459 C3H6N2 3-Aminopropionitrile c151188  
460 C5H8 Bicyclo[2.1.0]pentane c185944  
461 C5H8 Spiropentane c157404  
462 C4H9N Cyclobutylamine cbam  
463 C4H9N Pyrrolidine pyrrolidine  
464 C3H10N2 1,2-Diaminopropane diampr12  
465 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
466 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
467 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
468 C3O2+ Carbon suboxide cation c3o2+  
469 CaCO3 Calcium Carbonate caco3  
470 PO4--- phosphate po4---  
471 SO4-- sulfate so4--  
472 HSO4- bisulfate anion hso4-  
473 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
474 CHOCOOH oxo acetic acid oaa  
475 H2SO4 Sulfuric acid h2so4  
476 CH3C(O)OO acetyl peroxy radical ch3coo2  
477 CH3NO3 Methyl nitrate ch3no3  
478 H3PO4 Phosphoric Acid h3po4  
479 C4H4O+ Furan cation furan+  
480 C4H4S Thiophene furans  
481 C3H4O2 β–Propiolactone beta  
482 C3H4O2 2-Propenoic acid propenoic2  
483 C3H4O2 propanedial propanedial  
484 C3H4O2 propenalol propenalol  
485 C2H4O3 trioxolane124 triox  
486 CH2CHCONH2 Acrylamide c79061  
487 CH5N3S Hydrazinecarbothioamide c79196  
488 H2NCH2COOH Glycine glycine  
489 C4H6O cis-2-butenal butenal2c  
490 C4H6O Cyclobutanone cbutone  
491 C4H6O Furan, 2,3-dihydro- furan23h  
492 C4H6O Furan, 2,5-dihydro- furan25h  
493 CH2CHOCHCH2 Vinyl ether vinylether  
494 CHOCHCHCH3 2-Butenal butenal2  
495 C4H6S Thiophene, 2,3-dihydro- thiop23h  
496 C4H6S Thiophene, 2,5-dihydro- thiop25h  
497 C2H6N2O Urea, methyl- c598505  
498 C3H6O2 1,3-Dioxolane dioxolane  
499 CH3COOCH3 methyl acetate aame  
500 C3H7NO dimethylformamide dmf  
501 C3H7NO Propanamide propanam  
502 C2H3OC2H5 Ethene, ethoxy- c109922  
503 C4H8O Cyclobutanol c2919235  
504 C4H8O Furan, tetrahydro- thf  
505 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
506 CH3COCH2CH3 2-Butanone buta2one  
507 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
508 CHOCH2CH2CH3 Butanal butanal  
509 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
510 C3H8O2 Methane, dimethoxy- c109875  
511 C3H8O2 Propylene glycol c57556  
512 C3H8S2 1,3-Propanedithiol c109808  
513 C4H10O 2-Butanol, (.+/-.)- butanol2  
514 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
515 C4H10O Propane, 2-methoxy- c598538  
516 C4H10O+ 1-Butanol cation butanol1+  
517 C2H5SC2H5 Diethyl sulfide etset  
518 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
519 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
520 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
521 FNO3 Fluorine nitrate fno3  
522 ClONO2 Chlorine nitrate clono2  
523 TiCl4 Titanium tetrachloride ticl4  
524 ClO4- perchlorate anion clo4-  
525 BF4- tetrafluoroboron anion bf4-  
526 ClFO3 Perchloryl fluoride clfo3  
527 SO2Cl2 Sulfuryl chloride so2cl2  
528 F3NO Nitrogen trifluoride oxide f3no  
529 F3PO Phosphoryl fluoride pf3o  
530 Cl3PO Phosphoryl chloride pcl3o  
531 CF4 Carbon tetrafluoride cf4  
532 SiF4 Silicon tetrafluoride sif4  
533 CFCl3 Trichloromonofluoromethane cfcl3  
534 CCl4+ Carbon tetrachloride cation ccl4+  
535 SiCl4 Silane, tetrachloro- sicl4  
536 CF3I trifluoroiodomethane cf3i  
537 CBrCl3 Methane, bromotrichloro- cbrcl3  
538 CCl3I trichloroiodomethane ccl3i  
539 CFClBrI fluorochlorobromoiodomethane cfclbri  
540 CF2I2 difluorodiiodomethane cf2i2  
541 CBr4 Carbon tetrabromide cbr4  
542 CCl2I2 dichlorodiiodomethane ccl2i2  
543 CBr3I tribromoiododmethane cbr3i  
544 CI4 tetraiodomethane ci4  
545 SiI4 silicon tetraiodide sii4  
546 C2HF3 Trifluoroethylene c2hf3  
547 C2HF3+ Trifluoroethylene cation c2hf3+  
548 CHClCCl2 Trichloroethylene chclccl2  
549 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
550 HSO3F Fluorosulfonic acid hso3f  
551 CHClCCHCl 1,3-dichloroallene chclcchcl  
552 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
553 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
554 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
555 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
556 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
557 NH3BCl3 Amminetrichloroboron nh3bcl3  
558 C3H5ClO Oxirane, (chloromethyl)- c106898  
559 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
560 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
561 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
562 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
563 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
564 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
565 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
566 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
567 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
568 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
569 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
570 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
571 C4H9F 1-fluorobutane butaf1  
572 CH3CHFCH2CH3 2-fluorobutane butaf2  
573 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
574 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
575 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
576 XeF4 Xenon tetrafluoride xef4  
577 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
578 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
579 C6H4 Benzyne benzyne  
580 C6H5 phenyl phenyl  
581 C6H6 2,4-Hexadiyne hexadiyne  
582 C6H6 3,4-Dimethylenecyclobutene cb34m  
583 C6H6+ Benzene cation c6h6+  
584 C6H8 (E)-hexa-1,3,5-triene c821078  
585 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
586 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
587 C6H8 1,3-Cyclohexadiene cyhexadiene13  
588 C6H8 1,4-Cyclohexadiene cyhexadiene14  
589 C6H8 3-Methylenecyclopentene c930267  
590 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
591 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
592 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
593 C6H10 1,3-Hexadiene, (E)- hexdi13e  
594 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
595 C6H10 1,4-Hexadiene, (E)- hexdi14t  
596 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
597 C6H10 1-Butyne, 3,3-dimethyl- c917920  
598 C6H10 1-Hexyne hexyne1  
599 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
600 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
601 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
602 C6H10 2-Hexyne c764352  
603 C6H10 cyclohexene cyclohexene  
604 C6H10 Cyclopentene, 1-methyl- c693890  
605 C6H10 Cyclopentene, 3-methyl- c1120623  
606 C6H10 Cyclopentene, 4-methyl- c1759815  
607 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
608 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
609 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
610 C6H12 (E)-2-Hexene e2hexene  
611 C6H12 (E)-3-methylpent-2-ene c616126  
612 C6H12 (Z)-3-methylpent-2-ene c922623  
613 C6H12 (Z)-hex-2-ene z2hexene  
614 C6H12 2,3-dimethyl-but-2-ene tmeet  
615 C6H12 3-methylenepentane c760214  
616 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
617 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
618 C6H12 Cyclohexane cyclohexane  
619 C6H12 Cyclopentane, methyl- c96377  
620 C6H12 Ethylcyclobutane c4806615  
621 C6H14 Butane, 2,2-dimethyl- buta22  
622 C6H14 Butane, 2,3-dimethyl- buta23  
623 C6H14 Hexane hexane  
624 C6H14 Pentane, 2-methyl- penta2  
625 C6H14 Pentane, 3-methyl- penta3  
626 C4N2 2-Butynedinitrile c4n2  
627 C2H2N4 sym-tetrazine ttz  
628 C3H3N3 1,3,5-Triazine triazine135  
629 CH3N5 5-Aminotetrazole c4418615  
630 C4H4N2 1,3-Diazine diazine13  
631 C4H4N2 Pyrazine pyrazine  
632 C4H4N2 Pyridazine pyridazine  
633 C4H4N2 Succinonitrile c110612  
634 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
635 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
636 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
637 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
638 C5H5N E-2,4-pentadienenitrile bdcn  
639 C5H5N Pyridine pyridine  
640 B3N3H6 borazine borazine  
641 C6H6 Fulvene fulvene  
642 C4H6N2 1H-Imidazole, 2-methyl- c693981  
643 C5H7N (E)-2-Pentenenitrile c26294984  
644 C5H7N (E)-3-Pentenenitrile c16529661  
645 C5H7N (Z)-2-Pentenenitrile c25899507  
646 C5H7N 1H-Pyrrole, 1-methyl- c96548  
647 C5H7N Cyclobutanecarbonitrile c4426113  
648 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
649 C5H9N Butanenitrile, 2-methyl- c18936179  
650 C5H9N Pentanenitrile c110598  
651 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
652 C6H10 Bicyclo[3.1.0]hexane c285585  
653 C5H11N Cyclopentanamine cypentam  
654 C5H11N Piperidine piper  
655 C4H12N2 1,2-Butanediamine c4426486  
656 C4H12N2 2-Methyl-1,2-propanediamine c811938  
657 Li2CO3 Lithium Carbonate li2co3  
658 C2O4-- oxalate anion c2o4  
659 C2H3NO3 Oxamic acid oxamic  
660 C4H4O2 2(5H)-Furanone furanone  
661 C4H4O2 2-Oxetanone, 4-methylene- c674828  
662 C2H4N2O2 Oxalamide oxalamide  
663 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
664 C3H4S3 1,3-Dithiolane-2-thione c822388  
665 C4H5NO 3-Methylisoxazole isox3m  
666 C4H5NO Isoxazole, 5-methyl- c5765446  
667 C4H5NS 4-Methylthiazole c693958  
668 C2H5NO3 Nitric acid, ethyl ester c625581  
669 C5H6O 2-methylfuran furan2m  
670 C5H6O 3-Methylfuran furan3m  
671 C5H6S Thiophene, 2-methyl- c554143  
672 C5H6S Thiophene, 3-methyl- c616444  
673 C4H6O2 2,3-Butanedione c431038  
674 C4H6O2 2-Propenoic acid, methyl ester c96333  
675 C4H6O2 Crotonic Acid crot  
676 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
677 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
678 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
679 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
680 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
681 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
682 CH6N4S Carbonothioic dihydrazide thiacarb  
683 C2H6N2O2 (E)-Azodioxymethane c37765154  
684 C2H6N2O2 Dimethylnitroamine c4164287  
685 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
686 C2H6O3S Sulfurous acid, dimethyl ester c616422  
687 C4H7NO 2-Pyrrolidinone c616455  
688 C4H7NO Methacrylamide c79390  
689 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
690 C3H7ONO Propyl nitrite prono  
691 CH3CH(CH3)ONO Isopropyl nitrite c541424  
692 CH3CH(NH2)COOH Alanine alanine  
693 CH3NHCH2COOH Sarcosine sarcosine  
694 NH2CH2CH2COOH β–alanine betaalanine  
695 NH2COOC2H5 Urethane urethane  
696 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
697 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
698 C5H8O Methyl cyclopropyl ketone c765435  
699 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
700 NH2CONHC2H5 Urea, ethyl- c625525  
701 C4H8O2 1,3-Dioxane dioxan13  
702 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
703 C4H8O2 1,4-Dioxane dioxan14  
704 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
705 C4H8OS s-Ethyl thioacetate c625605  
706 C3H8O3 1,2,3-Propanetriol glycerin  
707 C3H8O2S (Methylsulfonyl)ethane c594434  
708 C4H9NO Butanamide c541355  
709 C4H9NO Propanamide, 2-methyl- c563837  
710 C5H10O 2-Butanone, 3-methyl- c563804  
711 C5H10O 2H-Pyran, tetrahydro- c142687  
712 C5H10O 2-Pentanone mpk  
713 C5H10O Cyclopentanol c96413  
714 C5H10O Oxetane, 3,3-dimethyl- c6921353  
715 C5H10O Pentanal pal  
716 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
717 C5H10S 3-Ethylthio-1-propene c5296628  
718 C5H10S Cyclopentanethiol c1679078  
719 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
720 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
721 C4H10O2 1,1-Dimethoxyethane c534156  
722 C4H10O2 1,3-Butanediol budiol13  
723 C4H10O2 1,4-Butanediol budiol14  
724 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
725 C4H10OS Diethyl sulfoxide c70291  
726 C4H10S2 1,4-Butanedithiol budisl14  
727 C4H11NO Diethylhydroxylamine c3710847  
728 C5H12O 1-Butanol, 2-methyl- c137326  
729 C5H12O 1-Butanol, 3-methyl- c123513  
730 C5H12O 1-Pentanol pentanol1  
731 C5H12O 2-Butanol, 3-methyl- c598754  
732 C5H12O 2-Pentanol peol2  
733 C5H12O 3-Pentanol pentan3ol  
734 C5H12O Butane, 1-methoxy- meobu  
735 C5H12O Propane, 1-ethoxy- proet  
736 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
737 C5H12S 1-Butanethiol, 2-methyl- c1878188  
738 C5H12S 1-Butanethiol, 3-methyl- c541311  
739 C5H12S 1-Pentanethiol c110667  
740 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
741 C5H12S 2-Butanethiol, 2-methyl- c1679090  
742 C5H12S 2-Butanethiol, 3-methyl- c2084186  
743 C5H12S Butane, 1-(methylthio)- c628295  
744 C5H12S Ethyl propyl sulfide c4110503  
745 C5H12S Propane, 2-(ethylthio)- c5145993  
746 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
747 CF3CN Acetonitrile, trifluoro- cf3cn  
748 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
749 B2F4 Diboron tetrafluoride b2f4  
750 B2Cl4 Diboron tetrachloride b2cl4  
751 C2F4 Tetrafluoroethylene c2f4  
752 C2F4+ Tetrafluoroethylene cation c2f4+  
753 C2FCl3 fluorotrichloroethene c2fcl3  
754 C2Cl4 Tetrachloroethylene c2cl4  
755 PCl5 Phosphorus pentachloride pcl5  
756 SbCl5 Antimony pentachloride sbcl5  
757 BrF5 bromine pentafluoride brf5  
758 ClF5 chlorinepentafluoride clf5  
759 IF5 pentafluoroiodine if5  
760 CF3CHO trifluoroacetaldehyde cf3cho  
761 CCl3CHO trichloroacetaldehyde ccl3cho  
762 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
763 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
764 CF3COOH trifluoroacetic acid cf3cooh  
765 C4H3ClO Furan, 2-chloro fur2cl  
766 C4H3ClO Furan,3-chloro fur3cl  
767 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
768 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
769 C4H8Cl2 1,4-Dichlorobutane c110565  
770 C4H8Cl2 Butane, 1,2-dichloro- c616217  
771 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
772 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
773 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
774 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
775 C5H11Cl Pentane, 1-chloro- pencl1  
776 C6H5CH2 benzyl radical benzyl  
777 C6H5CH3 toluene toluene  
778 C7H8 cycloheptatriene cht  
779 C7H8 Norbornadiene norbor  
780 C7H8 Quadricyclane qucy  
781 C7H16 2-methylhexane 2mhex  
782 C7H16 3-methylhexane hex3m  
783 C7H16 heptane heptane  
784 C6H7N 2-Methylpyridine mp  
785 C6H5NH2 aniline aniline  
786 C6H13N 2-Methylpiperidine pip2m  
787 C6H13N cyclohexanamine cham  
788 C6H15N triethylamine tea  
789 N2O5 Dinitrogen pentoxide n2o5  
790 C4H2O3 Maleic Anhydride malan  
791 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
792 C6H5O phenoxy radical phenoxy  
793 C5H5NO 2(1H)-Pyridinone c72762006  
794 C5H5NO 2(3H)-Pyridinone c9000048  
795 C5H5NO 2(5H)-Pyridinone c9000037  
796 C5H5NO 2-Pyridinol c109104  
797 C5H5NO 3(2H)-Pyridinone c9000004  
798 C5H5NO 3(4H)-Pyridinone c9000026  
799 C5H5NO 3(6H)-Pyridinone c9000015  
800 C5H5NO 3-Pyridinol c109002  
801 C5H5NO 4(1H)-Pryidinone c9000060  
802 C5H5NO 4(3H)-Pryidinone c9000059  
803 C5H5NO 4-Pyridinol c626642  
804 C6H5OH phenol phenol  
805 C6H6O 2,4-Cyclohexadienone c24599573  
806 C6H5SH Benzenethiol phsh  
807 HO2CCHNH2CH2OH Serine serine  
808 C4H8O2S Sulfolane sulfolane  
809 CH(C2H3)3 trivinyl methane tvm  
810 C6H10O cyclohexanone chexo  
811 C6H12O hexanal c6h12o  
812 C3H7OC3H7 di-n-propyl ether propr  
813 CF3COF trifluoroacetyl fluoride cf3cof  
814 CF3COCl trifluoroacetyl chloride cf3cocl  
815 SeF6 Selenium hexafluoride sef6  
816 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
817 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
818 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
819 CCl3CHCl2 pentachloroethane ccl3chcl2  
820 C6H5F Fluorobenzene bzf  
821 C6H5Cl chlorobenzene bzcl  
822 C6H5Br bromobenzene bzbr  
823 C6H5CCH phenylacetylene phac  
824 C8H6 benzocyclobutadiene bcbd  
825 C8H6 Pentalene pentalene  
826 C6H5CHCH2 Styrene styrene  
827 C8H8 cyclooctatetraene cot  
828 C6H5CH2CH3 Ethylbenzene etbz  
829 CH3C6H4CH3 meta-xylene mxylene  
830 CH3C6H4CH3 paraxylene pxylene  
831 C8H14 Bicyclo[2.2.2]octane bico222  
832 C8H16 cyclooctane cyclooct  
833 (CH3)3CC(CH3)3 tetramethylbutane tmb  
834 C8H18 Octane c8h18  
835 C6H5CN phenyl cyanide phcn  
836 C6H12N2 Triethylenediamine ted  
837 C4O4-- squarate dianion c4o4--  
838 S8 Octasulfur s8  
839 C6H4O2 parabenzoquinone pbq  
840 C4H4N2O2 Uracil uracil  
841 C6H5OCH3 Anisole anisole  
842 C6H12O2 Methyl pivalate c598981  
843 C6H12O2 Hexanoic acid hexa  
844 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
845 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
846 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
847 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
848 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
849 C2F6 hexafluoroethane c2f6  
850 IF7 Iodine heptafluoride if7  
851 C6H4F2 metadifluorobenzene mdfb  
852 C6H4F2 orthodifluorobenzene odfb  
853 C9H8 Indene indene  
854 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
855 C9H20 Nonane nonane  
856 C5H4N4 purine purine  
857 C8H7N Indole indole  
858 C6H5NO2 Nitrobenzene c6h5no2  
859 C6H5COOH benzoic acid benzo  
860 CH3COC6H5 acetophenone acph  
861 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
862 C6H3F3 Benzene trifluoride 123 bzf3a  
863 C8H18O 1-Octanol octanol  
864 C10H16 adamantane adamantane  
865 C6N4 Tetracyanoethylene tcne  
866 C6N4- tetracyanoethylene anion tcne-  
867 C3F8 perfluoropropane c3f8  
868 Fe(CO)5 Iron pentacarbonyl ipc  
869 Fe(C5H5)2 ferrocene fecp2  
870 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
871 C12H8 Acenaphthylene acenaph  
872 C12H10 biphenyl biphenyl  
873 C12H10 Heptalene heptalene  
874 C6H12O6 Inositol inositol  
875 C6F6 hexafluorobenzene c6f6  
876 C14H10 Anthracene anth  
877 C14H10 Phenanthrene phenanthrene  
878 C12H10N2 azobenzene azobenzene  
879 C16H10 Pyrene pyrene  
880 C18H12 Tetracene tetracene