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Release 22May 2022
NIST Standard Reference Database 101
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III.F.1. (I.A.4.)

List of which calculations are completed at M06-2X /3-21G

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count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H2 Hydrogen diatomic 1ΣgD∞h
4 H2- hydrogen diatomic anion 2Σu+D∞h
5 H2+ Hydrogen cation 2Σg+D∞h
6 He Helium atom 1SKh
7 He Helium atom   
8 He+ Helium atom cation 2SKh
9 HeH+ Helium hydride cation 1ΣC∞v
10 He2+ helium diatomic cation 2ΣuD∞h
11 Li Lithium atom 2SKh
12 Li- Lithium atom anion 1SKh
13 Li+ Lithium atom cation 1SKh
14 Na Sodium atom 2SKh
15 Na+ Sodium atom cation 1SKh
16 K Potassium atom 2SKh
17 LiH Lithium Hydride 1ΣC∞v
18 LiH+ lithium hydride cation 2ΣC∞v
19 NaH sodium hydride 1ΣC∞v
20 NaH+ sodium hydride cation 2ΣC∞v
21 KH Potassium hydride 1ΣC∞v
22 KH+ Potassium hydrogen cation 2ΣC∞v
23 Be Beryllium atom 1SKh
24 Be+ Beryllium atom cation 2SKh
25 Mg Magnesium atom 1SKh
26 Mg+ Magnesium atom cation 2SKh
27 BeH beryllium monohydride 2ΣC∞v
28 MgH magnesium monohydride 2ΣC∞v
29 CaH Calcium monohydride 2ΣC∞v
30 CaH+ Calcium monohydride cation 2ΣC∞v
31 TiH Titanium monohydride 4ΦC∞v
32 ZnH+ Zinc, protonated   
33 BeH2 beryllium dihydride 1ΣgD∞h
34 BeH2+ Beryllium dihydride cation 2ΣC∞v
35 BeH2+ Beryllium dihydride cation 2ΣuD∞h
36 BeH2+ Beryllium dihydride cation   
37 MgH2 magnesium dihydride 1ΣgD∞h
38 B Boron atom 2PKh
39 B Boron atom 4PKh
40 B+ Boron atom cation 1SKh
41 Al Aluminum atom 2PKh
42 Al- Aluminum atom anion 3PKh
43 Al+ Aluminum atom cation 1SKh
44 Sc Scandium atom 2DKh
45 Sc+ Scandium cation 3DKh
46 Ga Gallium atom 2P 
47 Ga- Gallium atom anion 3POh
48 Ga+ Gallium atom cation 1S 
49 BH Boron monohydride 1ΣC∞v
50 BH Boron monohydride 3ΠC∞v
51 BH- boron monohydride anion 4ΣC∞v
52 ScH Scandium monohydride 1ΣC∞v
53 ScH+ Scandium monohydride cation 2ΣC∞v
54 GaH Gallium monohydride 1ΣC∞v
55 GaH+ Gallium monohydride cation 2ΣC∞v
56 BH2- boron dihydride anion 3B1C2v
57 BH2- boron dihydride anion 1A1C2v
58 BH2+ Boron dihydride cation 1ΣgD∞h
59 BH3 boron trihydride 1A1'D3h
60 BH3+ boron trihydride cation 2B2C2v
61 BH3+ boron trihydride cation  C2v
62 AlH3 aluminum trihydride 1A1'D3h
63 AlH3- aluminum trihydride anion  C3v
64 ScH3 Scandium trihydride 1A1'D3h
65 ScH3 Scandium trihydride 1A1C3v
66 GaH3 Gallium trihydride 1A1'D3h
67 BH4 borohydride 2B2C2v
68 BH4- borohydride anion 1A1Td
69 C Carbon atom 3P0Kh
70 C Carbon atom 3P1Kh
71 C- Carbon atom anion 2DKh
72 C+ Carbon atom cation 2PKh
73 Si Silicon atom 3PKh
74 Si Silicon atom 1SKh
75 Si- Silicon atom anion 4SKh
76 Si+ Silicon atom cation 2PKh
77 Ge Germanium atom 3PKh
78 Ge- Germanium anion 4SKh
79 Ge+ Germanium cation 2PKh
80 Sn Tin atom   
81 Sn+ Tin cation   
82 CH Methylidyne 2Π1/2C∞v
83 SiH Silylidyne 2ΠC∞v
84 SiH- silicon monohydride anion 3ΣC∞v
85 SiH+ silicon monohydride cation 1ΣC∞v
86 GeH germylidene 2ΠC∞v
87 GeH+ Germaniun monohyrdide cation 1ΣC∞v
88 CH2 Methylene 3B1C2v
89 CH2 Methylene 3ΣGD∞h
90 CH2 Methylene 1A1C2v
91 CH2- methylene anion 2B1C2v
92 CH2+ methylene cation 2A1C2v
93 CH2+ methylene cation 2ΠD∞h
94 SiH2 silicon dihydride 1A1C2v
95 SiH2 silicon dihydride 3B1C2v
96 GeH2 germylene 1A1C2v
97 GeH2- germylene anion 2B1C2v
98 CH3 Methyl radical 2A1D3h
99 CH3- methyl anion 1A1C3v
100 CH3+ methyl cation 1A1'D3h
101 SiH3 Silyl radical 2A1C3v
102 SiH3+ Silyl cation 1A1'D3h
103 GeH3 Germyl radical 2A1C3v
104 GeH3+ germyl cation 1A1'D3h
105 CD4 methane-d4 1A1Td
106 CH2D2 methane-d2 1A1C2v
107 CH3D methane-d 1A1C3v
108 CH4 Methane 1A1Td
109 CH4- Methane anion 2A1Td
110 CH4- Methane anion 2A1C3v
111 CHD3 methane-d3 1A1C3v
112 SiH2D2 silane-d2   
113 SiH4 Silane 1A1Td
114 GeH4 Germane 1A1Td
115 SnH4 Stannane   
116 SiH5+ Silane, protonated   
117 N Nitrogen atom 4SKh
118 N Nitrogen atom 2DKh
119 N+ Nitrogen atom cation 3PKh
120 P Phosphorus atom 4SKh
121 V Vanadium atom 4FKh
122 V+ Vanadium atom cation 5DKh
123 As Arsenic atomic 4SKh
124 As- Arsenic anion 3PKh
125 As+ Arsenic cation 3PKh
126 Sb Antimony atom   
127 PH phosphorus monohydride 3Σ-C∞v
128 AsH Arsenic monohydride 3ΣC∞v
129 AsH Arsenic monohydride 1ΣC∞v
130 AsH+ Arsenic monohydride cation 2ΠC∞v
131 SbH Antimony monohydride   
132 NH2 Amino radical 2B1C2v
133 NH2+ Amino cation 3B1C2v
134 NH2+ Amino cation 1A1C2v
135 AsH2+ Arsenic dihydride cation 1A1C2v
136 NH3 Ammonia 1A1C3v
137 NH3- Ammonia anion 2A1C3v
138 NH3+ ammonia cation 2A2"D3h
139 PH3 Phosphine 1A1C3v
140 PH3+ Phosphine cation 2A1C3v
141 AsH3 Arsine 1A1C3v
142 AsH3+ Arsine cation 2A1C3v
143 SbH3 Stibine   
144 AsH4+ Arsonium   
145 NH4 Ammonium radical   
146 NH4+ ammonium cation 1A1Td
147 PH4 Phosphoranyl radical   
148 PH4+ phosphonium cation   
149 O Oxygen atom 3SKh
150 O+ Oxygen atom cation 4SKh
151 S Sulfur atom 3PKh
152 S Sulfur atom   
153 S- Sulfur atom anion 2PKh
154 S+ Sulfur atom cation 4SKh
155 Se Selenium atom 3PKh
156 Se- Selenium atom anion 2PKh
157 Se+ Selenium atom cation 4SKh
158 Te Tellurium atom   
159 Te+ Tellurium atom cation   
160 OH Hydroxyl radical 2ΠC∞v
161 OH- hydroxide anion 1ΣC∞v
162 OH+ hydoxyl cation 3ΣC∞v
163 HS Mercapto radical 2ΠC∞v
164 HS- mercapto anion 1ΣC∞v
165 HS+ sulfur monohydride cation 3ΣC∞v
166 CrH Chromium hydride 6ΣC∞v
167 CrH+ Chromium hydride cation 5ΣC∞v
168 HSe Selenium monohydride 2ΠC∞v
169 HSe- selenium monohydride anion 1ΣC∞v
170 HSe+ selenium monohydride cation 3ΣC∞v
171 TeH Telluryl radical   
172 H2O Water 1A1C2v
173 H2O- water anion 2A1C2v
174 H2O- water anion 2A'Cs
175 H2O+ water cation 2B1C2v
176 HDO Water-d1 1A1C2v
177 H2S Hydrogen sulfide 1A1C2v
178 H2S- Hydrogen sulfide anion 2A'Cs
179 H2S+ Hydrogen sulfide cation 2B1C2v
180 H2Se Hydrogen selenide 1A1C2v
181 H2Se+ Hydrogen selenide cation 2B1C2v
182 H2Te Hydrogen Telluride   
183 H3O+ hydronium cation 1A1C3v
184 H3S+ Sulfonium cation 1A1C3v
185 H3Se+ Hydrogen Selenide, protonated 1A1C3v
186 F Fluorine atom 2PKh
187 F- Fluorine atom anion 1SKh
188 F+ Fluorine atom cation 3SKh
189 F+ Fluorine atom cation 1DKh
190 Cl Chlorine atom 2PKh
191 Cl- Chlorine atom anion 1SKh
192 Cl+ Chlorine atom cation 3PKh
193 Cl+ Chlorine atom cation 1DKh
194 Br Bromine atom 2PKh
195 Br- Bromine atom anion 1SKh
196 Br+ Bromine atom cation 3PKh
197 I- Iodine atom anion 1SKh
198 I+ Iodine atom cation 3PKh
199 HF Hydrogen fluoride 1ΣC∞v
200 HF- hydrogen fluoride anion 2ΣC∞v
201 HF+ hydrogen fluoride cation 2ΠC∞v
202 HCl Hydrogen chloride 1ΣC∞v
203 HCl- hydrogen chloride anion 2ΣC∞v
204 HCl+ hydrogen chloride cation 2ΠC∞v
205 HBr hydrogen bromide 1ΣC∞v
206 HBr- hydrogen bromide anion 2ΣC∞v
207 HBr+ hydrogen bromide cation 2ΠC∞v
208 H2Cl+ dihydrogen monochloride cation 1A1C2v
209 H2Br+ protonated hydrogen bromide 2A1C2v
210 Ne Neon atom 1SKh
211 Ne Neon atom   
212 Ne+ Neon atom cation 2PKh
213 Ar Argon atom 1SKh
214 Kr Krypton atom 1SKh
215 Kr+ Krypton cation 2PKh
216 Xe Xenon atom 1SKh
217 HeLi+ Helium Lithium cation   
218 NeH neon hydrogen 2ΣC∞v
219 ArH+ Argon hydride cation 1ΣC∞v
220 KrH+ Protonated Krypton 1ΣC∞v
221 XeH+ Xenon, protonated 1ΣC∞v
222 H2Ar H2 Ar dimer 1ΣC∞v
223 Li2 Lithium diatomic 1ΣgD∞v
224 NaLi lithium sodium 1ΣC∞v
225 LiK Lithium Potassium 1ΣC∞v
226 Na2 Sodium diatomic 1ΣgD∞h
227 Na2- sodium diatomic anion 2ΣuD∞h
228 Na2+ sodium diatomic cation 2ΣgD∞h
229 NaK Sodium Potassium 1ΣC∞v
230 NaK+ Sodium Potassium diatomic cation 1
231 K2 Potassium diatomic 1ΣgD∞h
232 LiBe Lithium Beryllium 2ΣC∞v
233 LiMg Lithium magnesium 2ΣC∞v
234 NaBe Sodium Beryllium 2ΣC∞v
235 NaMg Sodium Magnesium 2ΣC∞v
236 Be2 Beryllium diatomic 1ΣgD∞h
237 Be2 Beryllium diatomic 3ΠgD∞h
238 BeMg Beryllium Magnesium 1ΣC∞v
239 Mg2 Magnesium diatomic 1ΣgD∞h
240 Ca2 Calcium diatomic 1ΣGD∞h
241 LiB Lithium boride 3ΠC∞v
242 LiAl Lithium Aluminum   
243 NaAl Sodium aluminum 1ΣC∞v
244 BeB Beryllium monoboride 2ΠC∞v
245 B2 Boron diatomic 3ΣgD∞h
246 B2 Boron diatomic 1ΣgD∞h
247 B2 Boron diatomic 5ΣuD∞h
248 B2+ Boron diatomic cation 2ΠD∞h
249 BAl Boron Aluminum 3ΣC∞v
250 BGa Boron Gallium 3ΣC∞v
251 AlGa Aluminum Gallium 3ΣC∞v
252 AlGa Aluminum Gallium 1ΣC∞v
253 Ga2 Gallium diatomic 3Piu 
254 HBBH Diborane(2) 3ΣGD∞h
255 LiBH4 Lithium borohydride 1A1C3v
256 B2H4 Diborane(4) D2d 1A1D2d
257 HBHHBH Diborane(4) C2V 1A1C2v
258 B2H6 Diborane 1AgD2h
259 B2H6+ Diborane cation   
260 Al2H6 dialane 1AGD2h
261 Ga2H6 digallane 1AGD2h
262 LiC Lithium Carbide 4ΣC∞v
263 BeC Beryllium Carbide 3Σ-C∞v
264 BeC Beryllium Carbide   
265 CaC Calcium monocarbide   
266 BC boron monocarbide 4Σ-C∞v
267 AlC Aluminum carbide 4ΣC∞v
268 BSi Boron silicide 4ΣC∞v
269 BSi Boron silicide 2ΣC∞v
270 C2 Carbon diatomic 1Σg+D∞h
271 C2 Carbon diatomic 3Σg- 
272 C2+ carbon diatomic cation 4ΣgD∞h
273 SiC silicon monocarbide 3ΣC∞v
274 SiC silicon monocarbide 1ΣC∞v
275 GeC Germanium monocarbide 1ΣC∞v
276 GeC Germanium monocarbide   
277 SiGe Silicon Germanium   
278 Ge2 Germanium diatomic 3ΣgD∞h
279 Ge2 Germanium diatomic 1ΣGD∞h
280 C2H Ethynyl radical 2ΣC∞v
281 C2H- Ethynyl anion 1ΣC∞v
282 C2H2 Acetylene 1ΣgD∞h
283 C2H2+ acetylene cation 2ΠuD∞h
284 C2H2+ acetylene cation   
285 CCH2 vinylidene 3B2C2v
286 H2CC- vinylidene anion   
287 HCCH- acetylene anion   
288 HCCH- acetylene anion   
289 Si2H2 disilyne   
290 Si2H2 disilyne   
291 Si2H2 disilyne   
292 Si2H2 disilyne   
293 CH3Li methyl lithium 1A1C3v
294 CH2BH methyleneborane 1A1C2v
295 C2H3 vinyl 2A'Cs
296 C2H3- vinyl anion 1A'Cs
297 C2H3+ vinyl cation 1A1C2V bridging H
298 C2H3+ vinyl cation 1A1C2V HCCH2
299 C2H4 Ethylene 1AgD2h
300 C2H4- Ethylene anion 2AgC2h
301 C2H4+ Ethylene cation 2B3D2
302 Si2H4 Disilene   
303 Si2H4 Disilene   
304 Si2H4 Disilene   
305 CH3BH2 methylborane 1A'Cs
306 C2H5 Ethyl radical 2A'Cs
307 C2H5- Ethyl anion 1A'Cs
308 C2H6 Ethane 1A1gD3d
309 C2H6 Ethane 1A1'D3h
310 C2H6+ ethane cation 2BgC2h
311 C2H6+ ethane cation 2AgCi
312 Si2H6 disilane 1EuD3d
313 GeH3CH3 methyl germane 1A1C3v
314 C2H7+ Ethane, protonated 1AC2
315 C2H7+ Ethane, protonated 1A1gD3d
316 LiN Lithium Nitride 3ΣC∞v
317 LiP Lithium monophosphide   
318 LiP Lithium monophosphide   
319 BeN Beryllium mononitride 4ΣC∞v
320 BeN Beryllium mononitride 2ΠC∞v
321 BeN+ Beryllium mononitride cation 3ΣC∞v
322 BeN+ Beryllium mononitride cation 1ΣC∞v
323 MgN Magnesium Nitride   
324 MgN Magnesium Nitride   
325 BP Boron monophosphide 3ΠC∞v
326 BP Boron monophosphide 1ΣC∞v
327 AlP Aluminum monophosphide 3ΣC∞v
328 AlP Aluminum monophosphide 3ΠC∞v
329 AlP Aluminum monophosphide 1ΣC∞v
330 GaN Gallium mononitride 3ΠC∞v
331 GaN Gallium mononitride 1ΣC∞v
332 GaP Gallium monophosphide 3ΣC∞v
333 GaP Gallium monophosphide 1ΣC∞v
334 GaAs Gallium arsenide 3Π 
335 GaAs Gallium arsenide 1Σ 
336 BN boron nitride 3ΠC∞v
337 BN boron nitride 1ΣC∞v
338 CN Cyano radical 2ΣC∞v
339 CN- cyanide anion 1ΣC∞v
340 SiP Silicon monophosphide 2ΠC∞v
341 N2 Nitrogen diatomic 1ΣgD∞h
342 N2 Nitrogen diatomic   
343 N2- nitrogen diatomic anion 2ΠgD∞h
344 N2+ diatomic nitrogen cation 2ΣgD∞h
345 PN Phosphorus mononitride 1ΣC∞v
346 P2 Phosphorus diatomic 1ΣgD∞h
347 AsN Arsenic mononitride 1ΣC∞v
348 AsP Arsenic monophosphide 1ΣC∞v
349 HCN Hydrogen cyanide 1ΣC∞v
350 HCN+ hydrogen cyanide cation 2ΠC∞v
351 HNC+ hydrogen isocyanide cation   
352 HCP+ Phosphaethyne cation   
353 NNH+ Dinitrogen monohydride cation 1ΣC∞v
354 LiNH2 lithium amide   
355 HBNH Boranimine 1ΣC∞v
356 CNH2 Aminomethylidyne radical 2B2C2v
357 H2CN Dihydrogen cyanide radical 2B2C2v
358 HCNH methyleneazane 2A'CS cis
359 HCNH methyleneazane 2A'CS trans
360 H2NN Isodiazene   
361 N2H2 (E)-diazene 1AgC2h
362 N2H2 (Z)-Diazene 1A1C2v
363 N2H2+ trans-diazene cation 2AGC2h
364 CH2NH Methanimine 1A'Cs
365 CH2NH+ Methanimine cation   
366 CHNH2 aminomethylene   
367 CHNH2+ Aminocarbene cation   
368 CH2PH Phosphaethene 1A'Cs
369 BH2NH2 Boranamine   
370 CH2NH2+ methyleneamine cation 1A1C2v
371 N2H4 Hydrazine 1AC2
372 N2H4+ hydrazine cation 2AGC2h
373 CH3NH2 methyl amine 1A'Cs
374 CH3NH2+ methyl amine cation 2A'Cs
375 SiH3NH2 Silane, amino   
376 N2H5+ protonated hydrazine 1A'Cs
377 BH3PH3 borane phosphine   
378 BH3NH3 borane ammonia 1A1C3v
379 CH3NH3 methyl ammonium radical 2A1C3v
380 CH3PH3+ methyl phosphine, protonated 1A1C3v
381 NH3NH3 Ammonia Dimer 1AgC2h
382 NH3NH3 Ammonia Dimer 1A'Cs
383 N2H7+ ammonia ammonium dimer   
384 LiO lithium oxide 2ΣC∞v
385 LiS Lithium monosulfide 2ΠC∞v
386 LiS+ Lithium sulfide cation 3ΣC∞v
387 NaO sodium monoxide 2ΣC∞v
388 KO Potassium monoxide 2ΣC∞v
389 KO+ Potassium monoxide cation 3ΣC∞v
390 NaS Sodium sulfide 2ΠC∞v
391 LiSe Lithium monoselenide   
392 BeO beryllium oxide 1ΣC∞v
393 BeO+ Beryllium monoxide cation 2ΠC∞v
394 CaO Calcium monoxide 1ΣC∞v
395 CaS Calcium sulfide 1ΣC∞v
396 BO boron monoxide 2ΣC∞v
397 ScO Scandium monoxide 2ΣC∞v
398 GaO Gallium monoxide 2ΣC∞v
399 GaS Gallium monosulfide   
400 CO Carbon monoxide 1ΣC∞v
401 CO Carbon monoxide 3ΠC∞v
402 CO- carbon monoxide anion 2ΠC∞v
403 CO+ carbon monoxide cation 2ΣC∞v
404 SiO Silicon monoxide 1ΣC∞v
405 SiS silicon monosulfide 1ΣC∞v
406 TiO Titanium monoxide 3ΔC∞v
407 CSe Carbon monoselenide 1ΣC∞v
408 GeO Germanium monoxide 1ΣC∞v
409 GeO+ Germanium monoxide cation 2ΣC∞v
410 GeS Germanium monosulfide 1ΣC∞v
411 SiSe Silicon Monoselenide   
412 SiSe+ Silicon Monoselenide cation   
413 GeSe Germanium monoselenide   
414 NO Nitric oxide 2ΠC∞v
415 NO- nitric oxide anion 3ΣC∞v
416 NO+ nitric oxide cation 1ΣC∞v
417 NS Mononitrogen monosulfide 2ΠC∞v
418 NS- nitrogen sulfide anion 3ΣC∞v
419 PO Phosphorus monoxide 2ΠC∞v
420 PS phosphorus sulfide 2ΣC∞v
421 VO Vanadium monoxide 4Σ- 
422 NSe Nitrogen monoselenide 2ΠC∞v
423 AsS Arsenic monosulfide 2ΠC∞v
424 PSe Phosphorus monoselenide 2ΠC∞v
425 AsSe Arsenic monoselenide 2ΠC∞v
426 O2 Oxygen diatomic 3ΣgD∞h
427 O2 Oxygen diatomic 1ΔgD∞h
428 O2- oxygen diatomic anion 2ΠD∞h
429 O2-- dioxygen dianion   
430 O2+ diatomic oxygen cation 2ΠgD∞h
431 SO Sulfur monoxide 3ΣC∞v
432 SO Sulfur monoxide 1ΣC∞v
433 SO+ sulfur monoxide cation 2ΠC∞v
434 S2 Sulfur diatomic 3ΣgD∞h
435 SeO Selenium monoxide 3ΣC∞v
436 TeO Tellurium monoxide   
437 Se2 Selenium diatomic 3ΣgD∞h
438 Te2 Tellurium diatomic   
439 LiOH lithium hydroxide 1ΣC∞v
440 KOH Potassium hydroxide 1ΣC∞v
441 BeOH beryllium monohydroxide 2A'Cs
442 BeOH beryllium monohydroxide 2ΣC∞v
443 HBO Boron hydride oxide 1ΣC∞v
444 HBS hydrogen boron sulfide 1ΣC∞v
445 COH Hydroxymethylidyne   
446 COH+ Carbon Monoxide, protonated 1ΣC∞v
447 HCO Formyl radical 2A'Cs
448 HCO- formyl anion 1A'Cs
449 HCO+ Formyl cation 1ΣC∞v
450 HNO Nitrosyl hydride 1A'Cs
451 HNO+ Nitrosyl hydride cation 2A'Cs
452 NOH Hydroxyimidogen 3A"Cs
453 NOH+ O-protonated nitric oxide 2A'Cs
454 HNS- Sulfur imide anion 2ACs
455 HO2 Hydroperoxy radical 2A"Cs
456 HO2+ Hydroperoxy cation 3A"Cs
457 HSO+ Sulfur Monoxide, S-protonated   
458 SOH Sulfur Hydroxide   
459 SOH+ Sulfur Monoxide, protonated   
460 HS2 Thiosulfeno radical 2A"Cs
461 H2CO Formaldehyde 1A1C2v
462 H2CO- formaldehyde anion 2A'Cs
463 H2CO- formaldehyde anion   
464 H2CO+ formaldehyde cation 2B2C2v
465 HOCH hydroxycarbene 1A'CS trans
466 HOCH hydroxycarbene 1A'CS cis
467 H2CS Thioformaldehyde 1A1C2v
468 H2CS- thioformaldehyde anion   
469 H2CS- thioformaldehyde anion   
470 H2CS+ thioformaldehyde cation 2B2C2v
471 H2CSe Selenoformaldehyde   
472 H2NO nitroxide 2B1C2v
473 H2NO nitroxide 2A'Cs
474 H2O2 Hydrogen peroxide 1AC2
475 H2O2 Hydrogen peroxide 1AgC2h
476 H2O2+ Hydrogen peroxide cation 2BgC2h
477 H2O2+ Hydrogen peroxide cation 2A1C2v
478 H2OO water oxide   
479 HOSH hydrogen thioperoxide   
480 H2S2 Disulfane 1AC2
481 H2S2+ hydrogen disulfide cation 2BgC2h
482 H2Se2 hydrogen diselenide   
483 CH2OH Hydroxymethyl radical 2AC1
484 CH2OH+ hydroxymethyl cation 1A'Cs
485 CH3O- methoxy anion 1A1C3v
486 CH3O+ Methoxy cation 3A1C3v
487 H2CSH+ Thioformaldehyde, protonated 1A'Cs
488 NH2OH hydroxylamine 1A'Cs
489 NH2OH+ Hydroxylamine cation   
490 NH3O Ammonia Oxide 1A1C3v
491 H2POH Phosphinous acid 1A1'CS trans
492 H2POH Phosphinous acid 1A1'CS cis
493 H3PO Phosphine oxide 1A1C3v
494 NH2SH Thiohydroxylamine   
495 NH2SH Thiohydroxylamine   
496 NH3S sulfidoazane   
497 H3O2+ hydrogen peroxide, protonated 1A'Cs
498 CH3OH Methyl alcohol 1A'Cs
499 CH3OH- Methyl alcohol anion 2A'Cs
500 CH3OH- Methyl alcohol anion 2A'CS eclipsed
501 CH3OH+ Methyl alcohol cation 2A"Cs
502 CH3OH+ Methyl alcohol cation 2AC1
503 CH3SH Methanethiol 1A'Cs
504 CH3SH+ Methanethiol cation 2A"Cs
505 SiH3OH silanol   
506 NH2OH2+ protonated hydroxylamine   
507 NH3OH+ N-protonated hydroxylamine   
508 H2OH2O water dimer 1A'Cs
509 CH3OH2+ Methanol, protonated 1A'Cs
510 CH3SH2+ protonated methylsulfide 1A'Cs
511 H5O2+ Dihydroxonium ion 1AC2
512 LiF lithium fluoride 1ΣC∞v
513 LiCl lithium chloride 1ΣC∞v
514 NaF sodium fluoride 1ΣC∞v
515 NaF+ sodium fluoride cation 2ΣC∞v
516 NaCl Sodium Chloride 1ΣC∞v
517 LiBr Lithium Bromide 1ΣC∞v
518 LiI Lithium Iodide   
519 NaI Sodium Iodide   
520 LiF+ lithium fluoride cation 2ΠC∞v
521 BeF- Beryllium monofluoride anion 1ΣC∞v
522 MgF+ magnesium fluoride cation 1ΣC∞v
523 TiCl Titanium Monochloride 4ΣC∞v
524 ZnF Zinc monofluoride 2ΣC∞v
525 CaBr Calcium monobromide   
526 BF Boron monofluoride 1ΣC∞v
527 AlF Aluminum monofluoride 1Σ+C∞v
528 AlCl Aluminum monochloride 1ΣC∞v
529 ScF Scandium monofluoride 1ΣC∞v
530 BBr Boron monobromide 1ΣC∞v
531 GaF Gallium monofluoride 1ΣC∞v
532 GaF+ Gallium monofluoride cation 2ΣC∞v
533 AlBr Aluminum monobromide   
534 GaCl Gallium monochloride 1ΣGC∞v
535 GaCl+ Gallium monochloride cation 2ΣC∞v
536 AlI Aluminum monoiodide   
537 GaBr Gallium monobromide   
538 CF Fluoromethylidyne 2ΠC∞v
539 SiF silicon monofluoride 2ΠC∞v
540 SiF- silicon monofluoride anion 3ΣC∞v
541 SiF+ silicon monofluoride cation 1ΣC∞v
542 SiCl Clorosilylidyne 2ΠC∞v
543 CBr Carbon monobromide 2ΠC∞v
544 GeF Germanium monofluoride 2ΠC∞v
545 GeF+ Germanium monofluoride cation 1ΣC∞v
546 GeCl Germanium monochloride 2ΠC∞v
547 GeCl+ Germanium monochloride cation   
548 SiBr Silicon monobromide 2ΠC∞v
549 SiBr+ Silicon monobromide cation   
550 NCl nitrogen monochloride 3ΣC∞v
551 AsF Arsenic monofluoride 3ΣC∞v
552 AsF Arsenic monofluoride 1ΔC∞v
553 NBr nitrogen monobromide 3Σ-C∞v
554 AsCl Arsenic monochloride 3ΣC∞v
555 PBr Phosphorus monobromide   
556 FO Oxygen monofluoride 2ΠC∞v
557 ClO Monochlorine monoxide 2ΠC∞v
558 ClO+ chlorine monoxide cation 3ΣC∞v
559 SF Monosulfur monofluoride 2ΠC∞v
560 SF+ sulfur monofluoride cation 3ΣC∞v
561 SCl sulfur monochloride 2ΠC∞v
562 SCl+ sulfur monochloride cation 3ΣgC∞v
563 BrO Bromine monoxide 2ΠC∞v
564 BrO- Bromine monoxide anion 1ΣC∞v
565 BrO+ Bromine monoxide cation   
566 SeF Selenium monofluoride 2ΠC∞v
567 SBr Sulfur monobromide radical   
568 SBr+ Sulfur monobromide cation   
569 SeCl Selenium monochloride 2ΠC∞v
570 IO Iodine monoxide   
571 SeBr Selenium monobromide   
572 BrCl Bromine monochloride 1ΣC∞v
573 F2 Fluorine diatomic 1ΣgD∞h
574 F2- flourine diatomic anion 2ΣuD∞h
575 F2+ flourine diatomic cation 2ΠgD∞h
576 ClF Chlorine monofluoride 1Σ+C∞v
577 ClF+ clorine monofluoride cation 2ΠC∞v
578 Cl2 Chlorine diatomic 1ΣgD∞h
579 Cl2- chlorine diatomic anion 2ΣuD∞h
580 Cl2+ chlorine diatomic cation 2ΠgD∞h
581 BrF Bromine monofluoride 1ΣC∞v
582 IF Iodine monofluoride 1ΣC∞v
583 Br2 Bromine diatomic 1ΣgD∞h
584 Br2- bromine diatomic anion 2ΣuD∞h
585 Br2+ bromine diatomic cation 2ΠgD∞h
586 ICl Iodine monochloride 1ΣC∞v
587 IBr Iodine monobromide 1ΣC∞v
588 I2+ Iodine diatomic cation 2ΠgD∞v
589 HCF Fluoromethylene 1A'Cs
590 HCF Fluoromethylene 3A"Cs
591 HCCl Chloromethylene 1A'Cs
592 HCCl Chloromethylene 3A"Cs
593 HSiF fluorosilylene   
594 HSiCl Chlorosilylene   
595 HSiBr monobromosilylene   
596 CHBr bromomethylene 1A'Cs
597 CHBr bromomethylene 3A"Cs
598 HOF Hypofluorous acid 1A'Cs
599 HOCl hypochlorous acid 1A'Cs
600 HOCl+ hypochlorous acid cation   
601 HOBr Hypobromous acid 1A'Cs
602 HOBr+ Hypobromous acid cation 2A"Cs
603 HOI Hypoiodous acid   
604 F2H+ Fluorine, protonated 1A'Cs
605 FHF- Hydrogen difluoride anion 1ΣgD∞h
606 ClFH+ Chlorine fluoride, F-protonated   
607 FClH+ Chlorine fluoride, Cl-protonated   
608 Cl2H+ Chlorine, protonated 1A'Cs
609 CH2Br bromomethyl radical 2A'Cs
610 CH2Br bromomethyl radical   
611 CH2F fluoromethyl radical 2ACs
612 CH2F+ fluoromethyl cation   
613 CH2Cl+ chloromethyl cation   
614 CH2Cl chloromethyl radical 2A'Cs
615 CH2Cl chloromethyl radical 2B1C2v
616 NH2Cl chloramine 1A'Cs
617 CH3F+ methyl fluoride cation   
618 CD3F methylfluoride-d3 1A1C3v
619 CH3F Methyl fluoride 1A1C3v
620 CD3Cl methyl chloride d3 1A1C3v
621 CH3Cl Methyl chloride 1A1C3v
622 CH3Cl+ Methyl chloride cation   
623 SiH3F monofluorosilane 1A1C3v
624 SiH3Cl chlorosilane 1A1C1
625 CH3Br methyl bromide 1A1C3v
626 GeH3F monofluorogermane   
627 GeH3Cl monochlorogermane   
628 SiH3Br bromosilane 1A1C3v
629 SiH3I Silyl Iodide   
630 NH3Cl+ protonated monochloroammonia   
631 CH3ClH+ methyl chloride, protonated   
632 NH4Cl Ammonium chloride   
633 LiNe+ Lithium Neon cation   
634 Ne2 Neon diatomic 1ΣgD∞h
635 Ne2+ Neon diatomic cation 2ΣuD∞h
636 Ar2 Argon diatomic 1SgD∞h
637 Ar2+ Argon diatomic cation 2ΣuD∞h
638 Li3 Lithium trimer 2B2C2v
639 Li3+ Lithium trimer cation 1A1'D3h
640 C3 carbon trimer 1ΣgD∞h
641 C3 carbon trimer 1A1C2v
642 SiC2 Silicon dicarbide   
643 C3H3 cyclopropenyl radical 2A'Cs
644 C3H4 cyclopropene 1A1C2v
645 CH2CCH2 allene 1A1D2d
646 CH3CCH propyne 1A'C3v
647 C3H5 Allyl radical 2A2C2v
648 C3H5 Allyl radical 2A"Cs
649 C3H5+ Allyl cation 1A1C2v
650 CH3CHCH 1-propenyl radical 2A'Cs
651 C3H6 Cyclopropane 1A1'D3h
652 CH2CHCH3 Propene 1A'Cs
653 C3H7 n-Propyl radical 2A"C1
654 C3H7+ cyclopropane, protonated   
655 CH3CHCH3 Isopropyl radical 2AC2
656 CH3CHCH3+ Isopropyl cation 1AC2
657 C3H8 Propane 1A1C2v
658 Si3H8 trisilane   
659 LiCN lithium cyanide 1ΣC*V LiCN
660 LiCN lithium cyanide 1A'Cs
661 LiCN lithium cyanide 1ΣC*V LiNC
662 NaCN Sodium Cyanide 1ΣC∞v
663 NaCN Sodium Cyanide 1ACs
664 NaCN Sodium Cyanide 1ΣC∞v
665 KCN Potassium cyanide 1ΣC∞v
666 KCN Potassium cyanide 1ΣC∞v
667 KCN Potassium cyanide 1A'Cs
668 ZnCN Zinc monocyanide 2ΣC∞v
669 ZnNC Zinc isocyanide 2ΣC∞v
670 AlCN Aluminum monocyanide   
671 AlNC Aluminum isocyanide   
672 CN2 3H-Diazirin-3-ylidene 1A1C2v
673 CNN Diazocarbene   
674 NCN Cyanoimidogen 3ΣgD∞h
675 NCN Cyanoimidogen 1ΣgD∞h
676 N3 azide radical 2ΠgD∞h
677 N3+ azide cation 3ΣgD∞h
678 N3+ azide cation 3ΣC∞v
679 HCCN cyanomethylene 3A"Cs
680 HCCN cyanomethylene 3ΣC∞v
681 HCCN cyanomethylene   
682 HN3 hydrogen azide 1A'Cs
683 HN3+ Hydrazoic acid cation   
684 HNCNH diiminomethane 1AC2
685 NH2CN cyanamide 1A1C2v
686 HNNNH+ 1,2-Triazadienium   
687 NH2NN+ hydrazoic acid, protonated   
688 CH3CN Acetonitrile 1A1C3v
689 CH3CN- acetonitrile anion 2EC3v
690 CH3CN- acetonitrile anion 2A'Cs
691 CH3CN+ Acetonitrile cation 2A"Cs
692 CHNCH2 2H-Azirine   
693 CHNHCH 1H-Azirine   
694 H2CCNH Ethenimine   
695 H2CNCH methyleneaminomethylene   
696 HCCNH2 Ethynamine   
697 HCNCH2+ 2H-Azirine cation   
698 HNCNH2+ diiminomethane, protonated 1A'Cs
699 NCNH3+ Cyanamide, protonated 1A1C3v
700 NH2CNH+ cyanamide, cn protonated   
701 NH3CN+ cyanamide, amine protonated   
702 CH2CHNH vinylazine 2A"CS cis
703 CH2CHNH vinylazine 2A"CS trans
704 CH3CHN methylmethaniminyl radical 2A'Cs
705 CH3CHNH ethanimine 1A'CS NH down
706 C2H5NH+ Protonated Aziridine 1A1C2v
707 C2H6N+ aziridine, protonated 1A1C2v
708 NH2CH2NH2 diaminomethane 1A1C2v
709 CH3CH2NH2 Ethylamine   
710 CH3PHCH3 dimethylphosphine 1A'Cs
711 (CH3)2NH2+ dimethylammonium cation 1A1C2v
712 CH3CH2NH3+ ethylamine, protonated 1A'Cs
713 Li2O dilithium oxide 1ΣgD∞h
714 Li2O+ dilithium oxide cation 2ΠD∞h
715 Li2S dilithium sulfide 1ΣGD∞h
716 Li2S dilithium sulfide 1A1C2v
717 Na2O disodium monoxide 1ΣgLinear
718 Na2O disodium monoxide 1A1C2v
719 Na2S Sodium sulfide   
720 Na2S Sodium sulfide   
721 LiO2 Lithium dioxide   
722 NaO2 Sodium superoxide   
723 CCO Dicarbon monoxide 3ΣC∞v
724 CCO Dicarbon monoxide 1ΠC∞v
725 NCO isocyanato radical 2ΠC∞v
726 N2O Nitrous oxide 1ΣC∞v
727 N2O- Nitrous oxide anion 2A'Cs
728 NNS Nitrogen sulfide 1ΣC∞v
729 PPO Phosphorus oxide phosphide 1ΣC∞v
730 CO2 Carbon dioxide 1ΣgD∞h
731 CO2+ Carbon dioxide cation 2ΠC∞v
732 OCS Carbonyl sulfide 1ΣC∞v
733 CS2 Carbon disulfide 1ΣgD∞h
734 CS2- Carbon disulfide anion 2A1C2v
735 TiO2 Titanium dioxide 1A1C2v
736 SiS2 Silicon disulfide 1ΣGD∞h
737 GeO2 Germanium dioxide 1ΣgD∞h
738 OCSe Carbonyl selenide 1ΣC∞v
739 SCSe Carbon sulfide selenide   
740 GeS2 Germanium disulfide 1ΣGD∞h
741 CSe2 Carbon diselenide 1A1D∞h
742 SCTe Carbon sulfide Telluride   
743 NO2 Nitrogen dioxide 2A1C2v
744 NO2+ Nitrogen dioxide cation 1ΣGD∞h
745 NSO sulfinyl amidogen   
746 SNO Nitrogen oxide sulfide   
747 AsO2 Aresenic dioxide 2A1C2v
748 O3 Ozone 1A1Cs
749 SO2 Sulfur dioxide 1A1C2v
750 SSO Disulfur monoxide 1A'Cs
751 S3 Sulfur trimer 1A1C2v
752 S3 Sulfur trimer   
753 S3- Sulfur trimer anion 2B1C2v
754 S3+ Sulfur trimer cation 2B2C2v
755 SeO2 Selenium dioxide 1A1C2v
756 SeO2+ Selenium dioxide cation 2A1C2v
757 TeO2 Tellurium Dioxide   
758 HCCO ketenyl radical 2ΠC∞v
759 HCCO ketenyl radical 2A"Cs
760 HCNO fulminic acid 1ΣC∞v
761 HCNO fulminic acid 1A'Cs
762 HNCS Isothiocyanic acid   
763 HNCS Isothiocyanic acid   
764 HSCN thiocyanic acid 1A'Cs
765 HNNO+ Nitrous oxide, N-protonated 1A'Cs
766 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
767 HCOO formate neutral radical 2A'Cs
768 HOCO Hydrocarboxyl radical 1A'cis
769 HOCO Hydrocarboxyl radical 1A'trans
770 O3H+ protonated ozone 1A'Cs
771 O3H+ protonated ozone   
772 SO2H+ protonated sulfur dioxide 1A'Cs
773 C2H2O Oxirene 1A1C2v
774 CH2CO Ketene 1A1C2v
775 CH2CS Thioketene   
776 Be(OH)2 Beryllium hydroxide   
777 Be(OH)2 Beryllium hydroxide   
778 Be(OH)2 Beryllium hydroxide   
779 Mg(OH)2 Magnesium dihydroxide 1AC2
780 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
781 NH2NO Nitrosamide 1AC1
782 H2COO Dioxymethyl radical 2A'Cs
783 H2COO+ dioxymethyl cation 2A'Cs
784 HCOOH Formic acid 1A'Cs
785 HCOOH Formic acid   
786 H2O3 Hydrogen trioxide 1AC2
787 HSSSH trisulfane 1AC2
788 HSSSH trisulfane 1A'Cs
789 NaOCH3 Sodium methoxide 1A1C3v
790 CH2BOH hydroxy(methylene)borane 1A'Cs
791 BH3CO Borane carbonyl 1A1C3v
792 CH3BO Borane, methyloxo- 1A1C3v
793 CH2COH+ ketene, protonated   
794 CH2NOH formaldoxime 1A'Cs
795 CH3NO nitrosomethane 1A'Cs
796 CHONH2 formamide 1A'Planar
797 CHONH2 formamide 1ANon-Planar
798 CNOH3 1,2-oxaziridine 1AC1
799 HOCHNH hydroxymethylimine 1A'CS H all up
800 HOCHNH hydroxymethylimine 1A'CS OH down
801 HOCHNH hydroxymethylimine 1A'CS CH up
802 CHSNH2 thioformamide   
803 NHCHSH Methanimidothioic acid   
804 C2H4O Ethylene oxide 1A1C2v
805 C2H4O+ ethylene oxide cation   
806 CH3CHO Acetaldehyde 1A'Cs
807 CH3CHO+ acetaldehyde cation   
808 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
809 C2H4S Thiirane 1A1C2v
810 CH2CHSH Ethenethiol   
811 CH3CHS Thioacetaldehyde 1A'C1
812 H2CONH2+ protonated formamide 1A'Cs
813 NH2CHOH+ Formamide, O-protonated   
814 CH2(OH)2 methanediol 1AC2
815 CH3SSH Hydrogen methyl disulfide   
816 HSCH2SH Methanedithiol   
817 C2H4OH+ ethylene oxide, protonated 1A'Cs
818 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
819 CH2CH2OH 2-hydroxy ethyl radical 2AC1
820 CH3CH2O Ethoxy radical 2A'Cs
821 CH3CHOH 1-hydroxy-ethyl radical 2AC1
822 CH3CHOH+ acetaldehyde, protonated 1A'Cs
823 CH3OCH2 methoxymethyl radical 2AC1
824 NH2CH2OH aminomethanol   
825 CH3CH2OH Ethanol 1A'Cs
826 CH3OCH3 Dimethyl ether 1A1C2v
827 CH3CH2SH ethanethiol 1A'Cs
828 CH3CH2SH ethanethiol 1AC1
829 CH3SCH3 Dimethyl sulfide 1A1C2v
830 CH3SCH3+ dimethyl sulfide cation   
831 CH3SeCH3 dimethylselenide 1A1C2v
832 CuF2 Copper difluoride 2ΠgD∞h
833 CNF iso cyanogen fluoride 1ΣC∞v
834 BrCN Cyanogen bromide 1ΣC∞v
835 ICN Cyanogen iodide 1ΣC∞v
836 FBO Boron monofluoride monoxide   
837 BeF2 Beryllium fluoride 1ΣgD∞h
838 MgF2 Magnesium fluoride 1ΣgD∞h
839 BeCl2 Beryllium chloride 1ΣgD∞h
840 CaCl2 Calcium Chloride 1ΣgD∞h
841 BeBr2 Beryllium bromide   
842 CaBr2 Calcium dibromide   
843 FCO Carbonyl fluoride 2A'Cs
844 FCO+ Carbonyl fluoride cation 1ΣC∞v
845 ClCO carbonyl monochloride 2A'Cs
846 BF2 Boron difluoride radical 2A1C2v
847 FNO Nitrosyl fluoride 1A'Cs
848 ClNO Nitrosyl chloride 1A'Cs
849 FNS Thionitrosyl fluoride 1A'Cs
850 FSN Thiazyl fluoride 1A'Cs
851 OPCl Phosphorus oxychloride   
852 INO Nitrosyl iodide 1A'Cs
853 CF2 Difluoromethylene 1A1D∞h
854 CFCl chlorofluoromethylene 1A'Cs
855 SiF2 Silicon difluoride 1A1C2v
856 SiF2 Silicon difluoride 3B1C2v
857 SiF2+ Silicon difluoride cation 2A1C2v
858 GeF2 Germanium difluoride 1A1C2v
859 GeCl2 Germanium dichloride 1A1C2v
860 CBr2 dibromomethylene 1A1C2v
861 CBr2 dibromomethylene 3B1C2v
862 FOO+ Fluorine dioxide cation   
863 OClO Chlorine dioxide 2B1D∞h
864 OClO- Chlorine dioxide anion 1A'Cs
865 ClSO Sulfur chloride oxide 2A"Cs
866 BrOO Bromine dioxide   
867 OBrO Bromine dioxide radical 2B1C2v
868 PF2 Phosphorus difluoride   
869 PF2+ Phosphorus difluoride cation   
870 FClO chlorosyl fluoride 1A'Cs
871 ClOF Chlorine hypofluorite 1A'Cs
872 SF2 sulfur difluoride 1A1C2v
873 SF2- sulfur difluoride anion 2A'Cs
874 SF2- sulfur difluoride anion 2ΠD∞h
875 SCl2 Sulfur dichloride 1A1C2v
876 SeF2 Selenium difluoride   
877 SeCl2 Selenium Dichloride   
878 SBr2 Sulfur dibromide   
879 SeBr2 Selenium dibromide   
880 F3- trifluoride anion 1ΣgD∞h
881 Cl3- trichloride anion 1ΣgD∞h
882 Br3- tribromide anion   
883 I3- triiodide   
884 SFCl Sulfur chloride fluoride   
885 HCCF Fluoroacetylene 1ΣC∞v
886 HCCCl Chloroacetylene 1ΣC∞v
887 HCCBr bromoacetylene 1ΣC∞v
888 HFCO+ formyl fluoride cation 2A'Cs
889 CHCl2 dichloromethyl radical 2B1C2v
890 CHCl2 dichloromethyl radical 2A'Cs
891 CHF2 difluoromethyl radical 2ACs
892 CHF2+ difluoromethyl cation   
893 CHFCl Chlorofluoromethyl radical   
894 CHFCl+ Chlorofluoromethyl cation   
895 CHCl2+ dichloromethyl cation   
896 CHBr2 dibromomethyl radical   
897 NHF2 difluoramine   
898 NHCl2 dichloroamine   
899 CH2F2 Methane, difluoro- 1A1C2v
900 SiH2F2 difluorosilane   
901 CH2Cl2 Methylene chloride 1A1C2v
902 CH2BrF Methane, bromofluoro- 1A'Cs
903 CH2BrCl Methane, bromochloro- 1A'Cs
904 CH2FI fluoroiodomethane   
905 CH2Br2 dibromomethane 1A1C2v
906 CH2ClI chloroiodomethane   
907 CH2I2 Diiodomethane   
908 SiH2Cl2 dichlorosilane 1A1C2v
909 CH3MgBr Methyl Magnesium Bromide   
910 CH2CHF Ethene, fluoro- 1A'Cs
911 C2H3I Vinyl iodide   
912 CH2FOH fluoromethanol   
913 CH3OCl methyl hypochlorite 1A'Cs
914 CH2CH2Cl 2-chloroethyl radical 2A'Cs
915 CHClCH3 1-chloroethyl radical 2AC1
916 C2H5Br Ethyl bromide 1A'Cs
917 C2H5I Ethyl iodide   
918 KrF2 Krypton difluoride 1ΣGD∞h
919 XeF2 Xenon difluoride   
920 B4H10 Tetraborane(10) 1A1C2v
921 C4 Carbon tetramer 3ΣgD∞h
922 C4 Carbon tetramer   
923 C4H2 Diacetylene 1ΣgD∞h
924 C4H2+ diacetlyene cation 2ΠgD∞h
925 C4H4 cyclobutadiene 1AgD2h
926 C4H4 Tetrahedrane   
927 C4H6 1-Methylcyclopropene 1AC1
928 CH2CHCHCH2 1,3-Butadiene 1AC2
929 CHCCH2CH3 1-Butyne 1A'Cs
930 CH3CHCHCH2 methylallyl radical 2A"Cs
931 C4H8 methylcyclopropane 1A'Cs
932 CH2CHCH2CH3 1-Butene 1AC1
933 CH3CH2CH2CH3 Butane 1AgAnti
934 CH3CH2CH2CH3 Butane 1AGauche
935 Li3N trilithium nitride 1A'D3h
936 Li3N trilithium nitride 1A1C3v
937 C2N2 Cyanogen 1ΣgD∞h
938 As4 Arsenic tetramer 1A1Td
939 HCCCN+ Cyanoacetylene cation 2ΠC∞v
940 H2CNCN cyanamide, methylene   
941 HNCCNH Ethenediimine   
942 C3H3N+ acrylonitrile cation 2A"Cs
943 CH3N3 methyl azide 1A'Cs
944 NH2CCNH2 Diaminoacetylene 1AC2
945 NH2CCNH2 Diaminoacetylene 1A1D2d
946 NH2CH2CN Aminoacetonitrile 1A'Cs
947 CH3NHN2+ methyl azide, protonated 1AC1
948 C2H5CN ethyl cyanide 1A'Cs
949 CH5N3 Guanidine 1AC1
950 C4H6 Bicyclo[1.1.0]butane 1A1C2v
951 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
952 H2NCHCHNH2 diaminoethylene   
953 CH6N3+ guanidinium 1A1'D3h
954 CH6N3+ guanidinium 1A1D3
955 CH7N3 triaminomethane   
956 C4H8 cyclobutane 1A1D2d
957 NH2CH2CH2CH3 1-Propanamine 1A'Cs
958 P(CH3)3 trimethylphosphine 1A1C3v
959 N(SiH3)3 trisilylamine   
960 (CH3)3NH+ protonated trimethyl amine   
961 C3H7NH3+ n-propylamine, protonated 1A'Cs
962 K2O2 dipotassium dioxide   
963 C3O Tricarbon monoxide 1ΣC∞v
964 ONNO NO dimer 1Agtrans C2H
965 ONNO NO dimer 1A1cis C2V
966 S2N2 Disulfur dinitride 1AGD2h
967 CS3-- Carbonotrithioate   
968 NO3- nitrate anion 1A1'D3h
969 NO3+ nitrogen trioxide cation 1A1C2v
970 SO3 Sulfur trioxide 1A1'D3h
971 SO3-- Sulfate dianion   
972 SeO3 selenium trioxide 1A1'D3h
973 S4 Sulfur tetramer   
974 S4 Sulfur tetramer   
975 S4 Sulfur tetramer   
976 TeO3 Tellurium trioxide   
977 HNO3 Nitric acid 1A'Cs
978 HSO3 Hydroxysulfonyl radical 2AC1
979 NH2NO2 nitramide 1A'Cs
980 C3H2O Propadienal   
981 C3H2O Propadienal   
982 C2H2O2 Ethanedial 1AgC2h
983 H2CO3 Carbonic acid 1A1C2v
984 H2NO3+ Nitric Acid, Protonated 1A1C2v
985 H2SO3 Sulfurous acid 1A'Cs
986 C2H3NO Nitrosoethylene   
987 CH3NCO methylisocyante   
988 HOCH2CN cyanomethanol   
989 CH3NO2 Methane, nitro- 1A'Cs
990 NH2COOH Carbamic acid 1A'Cs
991 NH2COOH Carbamic acid 1AC1
992 H3AlO3 Aluminum hydroxide   
993 H3CO3+ carbonic acid, protonated 1A'C3h
994 CH2CHCHO Acrolein 1A'Cs
995 CH2CHCHO Acrolein   
996 NH2CONH2 Urea 1AC2
997 NH2CONH2 Urea 1A'Cs
998 NH2CONH2 Urea 1A1C2v
999 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1000 NH3COOH+ protonated Carbamic acid 1A'Cs
1001 CH3COCH2 Acetonyl radical 2A"Cs
1002 CH2C(OH)NH2 1-amino vinyl alchohol   
1003 CH3C(OH)=NH Ethaninidic acid   
1004 CH3CHNOH Acetaldoxime 1A'CS cis
1005 HCONHCH3 N-methylformamide 1A'CS cis
1006 HCONHCH3 N-methylformamide 1A'CS trans
1007 CH3CSNH2 Ethanethioamide   
1008 CH5N2O+ urea, N-protonated 1A'Cs
1009 H2NCOHNH2+ urea, protonated 1A'Cs
1010 C2H5OO ethylperoxy radical 2A'Cs
1011 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1012 C3H5OH Cyclopropanol 1AC1
1013 C3H6O 2-Propen-1-ol 1AC1
1014 C3H6O Acetone enol 1A'Cs
1015 C3H6O Oxetane 1A1C2v
1016 C3H6O Oxetane 1A'Cs
1017 CH3CH2CHO Propanal 1A'Cs
1018 CH3COCH3 Acetone 1A1C2v
1019 CH3COCH3- acetone anion 2A'Cs
1020 CH3CSCH3 Thioacetone 1A1C2v
1021 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1022 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1023 C3H7OH 1-Propanol   
1024 CH3OC2H5 Ethane, methoxy- 1A'Cs
1025 Li2F2 Lithium fluoride dimer   
1026 FNO2 Nitryl fluoride 1A1C2v
1027 FONO Nitrosyl hypofluorite 1A'CS cis
1028 ClONO chlorine nitrite 1A'CS cis
1029 CF2O Carbonic difluoride 1A1C2v
1030 CF2O+ Carbonic difluoride cation   
1031 Cl2CS Thiophosgene 1A1C2v
1032 BF3 Borane, trifluoro- 1A'D3h
1033 BF3+ boron trifluoride cation 2B2C2v
1034 BF3+ boron trifluoride cation   
1035 AlF3 Aluminum trifluoride 1A1'D3h
1036 BClF2 Chlorodifluoroborane   
1037 ScF3 Scandium trifluoride 1A1'D3h
1038 BCl3 Borane, trichloro- 1A1'D3h
1039 BCl3+ Boron Trichloride cation   
1040 GaF3 Gallium trifluoride 1A1'D3h
1041 GaCl3 Gallium trichloride 1A1'D3h
1042 BBr3 Boron tribromide 1A1'D3h
1043 CF3- Trifluoromethyl anion 1A1C3v
1044 CF3+ Trifluoromethyl cation 1A1'D3h
1045 CF2Cl difluorochloromethyl radical   
1046 SiF3 Silicon trifluoride radical 2A1C3v
1047 SiF3+ Silicon trifluoride cation 1A1'D3h
1048 CFCl2 dichlorofluoromethyl radical   
1049 CBr3 tribromomethyl radical   
1050 FOOF Perfluoroperoxide 1AC2
1051 ClO2F Chloryl fluoride 1A'Cs
1052 F2SO Thionyl Fluoride 1A'Cs
1053 ClOOCl Dichlorine dioxide 1AC2
1054 SSCl2 Thiothionyl chloride   
1055 NF3 Nitrogen trifluoride 1A1C3v
1056 NCl3 nitrogen trichloride 1A1C3v
1057 SbF3 Antimony Trifluoride   
1058 AsCl3 Arsenous trichloride 1A1C3v
1059 SbCl3 Antimony Trichloride   
1060 NBr3 Nitrogen Tribromide 1A1C3v
1061 PBr3 Phosphorus tribromide 1A1C3v
1062 NI3 Nitrogen triiodide   
1063 PI3 Phosphorus triiodide   
1064 SF3 Sulfur trifluoride 2A'Cs
1065 ClF3 Chlorine trifluoride 1A1'D3h
1066 ClF3 Chlorine trifluoride 1A1C2v
1067 IF3 iodone trifluoride   
1068 HClO3 Chloric Acid 1A'Cs
1069 HClO3 Chloric Acid 1AC1
1070 CHF3 Methane, trifluoro- 1A1C3v
1071 SiHF3 trifluorosilane   
1072 CDCl3 trichloromethane-d 1A1C3v
1073 CHCl3 Chloroform 1A1C3v
1074 CHBrF2 Methane, bromodifluoro- 1A'Cs
1075 CHFClBr fluorochlorobromomethane 1AC1
1076 CHBrCl2 Methane, bromodichloro- 1A'Cs
1077 CHF2I difluoroiodomethane   
1078 CHBr2F dibromofluoromethane   
1079 CHFClI fluorochloroiodomethane   
1080 NF3H+ protonated nitrogen trifluoride 1A1C3v
1081 AsF3H+ Arsenic trifluoride, protonated   
1082 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1083 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1084 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1085 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1086 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1087 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1088 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1089 C2H4F2 1,2-difluoroethane 1AgC2H anti
1090 C2H4F2 1,2-difluoroethane 1AC2 gauche
1091 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1092 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1093 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1094 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1095 CH2BrCH2Cl 1-bromo-2-chloroethane   
1096 CH2BrCH2Cl 1-bromo-2-chloroethane   
1097 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1098 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1099 CH2CHCH2F Allyl Fluoride   
1100 CH2CHCH2F Allyl Fluoride   
1101 CH3CHCHF trans-1-Fluoro-1-propene   
1102 CH2FCH2OH 2-fluoroethanol   
1103 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1104 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1105 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1106 CH2FCH2CH3 1-Fluoropropane   
1107 CH3CHFCH3 2-Fluoropropane 1A'Cs
1108 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1109 CH3CH2CH2Br n-propyl bromide 1A'Cs
1110 CH3CHBrCH3 i-propyl bromide 1A'Cs
1111 B5H9 pentaborane9   
1112 C5H4 pentatetraene   
1113 C5H5 cyclopentadienyl radical 2B1C2v
1114 C5H6 Propellane 1A1D3h
1115 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1116 C5H8 1-pentyne 1A'Cs
1117 C5H8 Bicyclo[1.1.1]pentane   
1118 C5H8 Ethenylcyclopropane 1A'Cs
1119 CH2N4 1H-Tetrazole 1A'Cs
1120 C3H3N2 imidazolyl radical 2B1C2v
1121 C3H3N2- imidizolyl anion 1A1C2v
1122 C4H4N pyrrolide radical 2A2C2v
1123 C4H4N- pyrrolide anion 1A1C2v
1124 C3H4N2 1H-Imidazole 1A'Cs
1125 C3H4N2 2H-Imidazole 1A1C2v
1126 C3H4N2 4H-Imidazole 1A'Cs
1127 C4H5N Pyrrole 1A1C2v
1128 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1129 C4H6N+ pyrrole, beta-protonated 1A'Cs
1130 C4H6N+ pyrrole, protonated 1A1C2v
1131 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1132 CH3CH2CH2CN Butanenitrile 1A'Cs
1133 NH(C2H5)2 diethylamine 1A'Cs
1134 NC4H12+ tetramethyl ammonium cation 1A1Td
1135 C3O2 Carbon suboxide 1ΣGD∞h
1136 B2O3 diboron trioxide   
1137 B2O3 diboron trioxide   
1138 MgCO3 Magnesium Carbonate 1A1C2v
1139 BeCO3 Beryllium Carbonate 1A1C2v
1140 ONONO Nitrosyl nitrite 1A1C2v
1141 HOONO2 peroxy nitric acid 1AC1
1142 HSO4- bisulfate anion 1A'Cs
1143 C3H2O2 Propiolic acid 1A'Cs
1144 CHOCOOH oxo acetic acid 1A'Cs
1145 CHOOCHO diformyl ether   
1146 H2SeO4 Selenic acid 1AC2
1147 C3H3NO Isoxazole 1A'Cs
1148 C3H3NO Oxazole 1A'Cs
1149 C3H3NS Thiazole   
1150 H3PO4 Phosphoric Acid 1AC3
1151 C4H4O Furan 1A1C2
1152 CH3COCCH 3-butyn-2-one 1A'Cs
1153 C4H4Se selenophene   
1154 C3H4O2 Methyl glyoxal 1A'Cs
1155 HOCHCCHOH allenediol 1AC2
1156 C2H4O3 1,2,3-trioxolane 1A'Cs
1157 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1158 CH3OCH2CN Methoxyacetonitrile 1AC1
1159 CH3SO2NH2 methanesulfonamide 1A'Cs
1160 CH2CHOCHCH2 Vinyl ether 1AC1
1161 CH2CHSCHCH2 Divinyl sulfide   
1162 CH3CH2COOH Propanoic Acid 1A'Cs
1163 HCOOC2H5 Ethyl formate 1A'Cs
1164 C2H6O2S Dimethyl sulfone 1A1C2v
1165 C4H8S Thiophene, tetrahydro- 1AC1
1166 C4H10O 1-Butanol 1A'Cs
1167 C4H10O Ethoxy ethane 1A1C2v
1168 C4H10O Methyl propyl ether 1AC1
1169 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1170 C4H9SH 1-Butanethiol   
1171 ClONO2 Chlorine nitrate 1A'Cs
1172 BrONO2 Bromine nitrate 1A'Cs
1173 SO2F2 Sulfuryl fluoride 1A1C2v
1174 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1175 CF2Cl2 difluorodichloromethane 1A1C2v
1176 TiF4 Titanium tetrafluoride 1A1Td
1177 CF3Br Bromotrifluoromethane 1A1C3v
1178 GeF4 Germanium tetrafluoride 1A1Td
1179 CCl4 Carbon tetrachloride 1A1Td
1180 CBrCl2F bromodichlorofluoromethane   
1181 CBrCl3 Methane, bromotrichloro- 1A1C3v
1182 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1183 GeCl4 Germanium Tetrachloride 1A1Td
1184 CBr2ClF dibromochlorofluoromethane   
1185 CBr2Cl2 dibromodichloromethane 1A1C2v
1186 CCl3I trichloroiodomethane   
1187 CFBr3 fluorotribromomethane 1A1C3v
1188 CFClBrI fluorochlorobromoiodomethane   
1189 CBr3Cl tribromochloromethane 1A1C3v
1190 CF2I2 difluorodiiodomethane   
1191 CBr4 Carbon tetrabromide 1A1Td
1192 CCl2I2 dichlorodiiodomethane   
1193 SiBr4 Silicon tetrabromide 1A1Td
1194 GeBr4 Germanium tetrabromide   
1195 CI4 tetraiodomethane   
1196 SiI4 silicon tetraiodide   
1197 ClOF3 Chlorine trifluoride oxide 1A'Cs
1198 SF4 Sulfur tetrafluoride 1A1C2v
1199 SeF4 Selenium tetrafluoride   
1200 SCl4 Sulfur tetrachloride   
1201 HClO4 perchloric acid 1ACs
1202 CF3OH trifluoromethanol 1A'Cs
1203 CH2ClCCCl 1,3-dichloropropyne   
1204 CHCl2CCH 3,3-dichloropropyne   
1205 CHCl2CHO dichloroacetaldehyde 1AC1
1206 CHCl2CHO dichloroacetaldehyde   
1207 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1208 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1209 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1210 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1211 SiCl3CH3 methyltrichlorosilane 1A1C3v
1212 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1213 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1214 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1215 CH2FCH2CH2F 1,3-difluoropropane   
1216 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1217 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1218 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1219 XeF4 Xenon tetrafluoride   
1220 C2H2N2O Furazan   
1221 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1222 NH3BF3 Amminetrifluoroboron 1A1C3v
1223 C6H2 hexatriyne 1ΣgD∞h
1224 C6H5- phenyl anion 1A1C2v
1225 C6H6 Prismane   
1226 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1227 C6H6 Benzene 1A1gD6h
1228 C6H6 Benzvalene 1A1C2v
1229 C6H6 Dewar Benzene   
1230 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1231 C6H6 Trimethylenecycopropane 1A'D3h
1232 C6H7+ benzene, protonated 1A1C2v
1233 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1234 C6H10 1,5-Hexadiene 1AgC2
1235 C6H10 3-Hexyne 1A1C2v
1236 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1237 C6H12 (E)-2-Hexene 1AC1
1238 C6H12 (E)-hex-3-ene 1AGCi
1239 C6H12 (Z)-hex-2-ene 1AC1
1240 C6H12 (Z)-hex-3-ene 1AC2
1241 C6H12 2,3-dimethylbut-1-ene 1A'C2
1242 C6H12 hex-1-ene 1A'Cs
1243 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1244 C4H2N2 Fumaronitrile 1AgC2h
1245 C5H6N+ Pyridinium 1A1C2v
1246 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1247 Na2CO3 Sodium Carbonate 1A1C2v
1248 MgSO4 Magnesium Sulfate 1A1C2v
1249 C3H2O3 vinylene carbonate   
1250 C2H2O4 Oxalic Acid 1AgC2h
1251 C2H4N2S2 Ethanedithioamide 1AGC2h
1252 C2H4CO3 Ethylene carbonate 1A1C2v
1253 C2H4CO3 Ethylene carbonate 1AC2
1254 C2H4O4 Formic acid dimer 1AGC2h
1255 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1256 C5H6O 2H-Pyran   
1257 C5H6O 2-methylfuran 1A'Cs
1258 C5H6O 3-Methylfuran 1A'Cs
1259 C5H6O Pentadienal   
1260 C4H6O2 γ–Butyrolactone 1AC1
1261 C4H6O2 Crotonic Acid 1A'Cs
1262 C3H6O3 1,3,5-Trioxane 1A1C1
1263 C3H6S3 1,3,5-Trithiane 1A1C3v
1264 C4H7NO Ethoxyacetonitrile 1A'Cs
1265 C3H7ONO Propyl nitrite 1AC1
1266 C5H8O Cyclopentanone 1AC2
1267 C5H8O Methyl cyclopropyl ketone 1A'Cs
1268 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1269 C4H8O2 Ethyl acetate 1A'Cs
1270 C5H10O 2-methylbutyraldehyde 1AC1
1271 C5H10O 3-Pentanone 1A1C2v
1272 C4F2 difluorobutadiyne   
1273 ClCOClCO Oxalyl chloride 1AGC2h
1274 B2Cl4 Diboron tetrachloride 1A1D2
1275 C2ClF3 Ethene, chlorotrifluoro-   
1276 CF2CCl2 difluorodichloroethylene 1A1C2v
1277 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1278 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1279 C2Br4 tetrabromoethene   
1280 CF3OF Trifluoromethylhypofluorite 1A'Cs
1281 SiF5- silicon pentafluoride anion   
1282 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1283 PF5 Phosphorus pentafluoride 1A1'D3h
1284 SF5 Sulfur pentafluoride 2A1C4v
1285 SF5+ pentafluoro sulfur cation 1A1'D3h
1286 IF5 pentafluoroiodine   
1287 CF3CHO trifluoroacetaldehyde 1A'Cs
1288 CCl3CHO trichloroacetaldehyde 1A'Cs
1289 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1290 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1291 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1292 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1293 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1294 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1295 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1296 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1297 CF3COOH trifluoroacetic acid 1A'Cs
1298 C4H3ClO Furan, 2-chloro 1A'Cs
1299 C4H3ClO Furan,3-chloro 1A'Cs
1300 C4H8O2 Butanoic acid 1AC1
1301 C7H7 cycloheptatrienyl radical 2A2C2v
1302 C7H7+ cycloheptatrienyl cation 1A1'D7h
1303 C7H14 cycloheptane 1AC2
1304 CH(CN)3 tricyanomethane   
1305 HN=C=C(CN)2 Dicyanoketenimine   
1306 C6H15N triethylamine 1AC3
1307 C5H4O2 furfural 1A'OCCO cis
1308 C5H4O2 furfural 1A'OCCO trans
1309 C6H6O 2,5-Cyclohexadienone 1A1C2v
1310 HO2CCHNH2CH2OH Serine 1AC1
1311 C5H8O2 Acetylacetone 1AC2
1312 C7H10 Norbornene   
1313 C6H12O Oxepane   
1314 C3H7OC3H7 di-n-propyl ether 1A1C2v
1315 C3H7OC3H7 di-n-propyl ether 1AC2
1316 F2CCCF2 tetrafluoroallene   
1317 CF3COO- trifluoro acetate anion 1A'Cs
1318 CF3COF trifluoroacetyl fluoride 1A'Cs
1319 PF6 Hexafluorophosphate neutral 2B2C2v
1320 PF6- Hexafluorophosphate ion 1A1GOh
1321 SF6 Sulfur Hexafluoride 1A1GOh
1322 SeF6 Selenium hexafluoride 1A1GOh
1323 SF5Cl sulfur chloropentafluoride 1A1C4v
1324 CF3CHF2 pentafluoroethane 1A'Cs
1325 C8H6 Calicene 1A1C2v
1326 C8H6 benzocyclobutadiene 1A1C2v
1327 C8H6 Pentalene 1AgC2h
1328 C8H8 cubane 1A1GOh
1329 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1330 C8H16 cyclooctane 1A1D4d
1331 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1332 C6H12N2 Triethylenediamine 1A1D3
1333 S4N4 Tetrasulfur tetranitride   
1334 C6H5CHO benzaldehyde 1A'Cs
1335 C5H9NO2 Proline 1AC1
1336 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1337 C4F4 tetrafluorcyclobutadiene 1AGC2h
1338 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1339 CF3CF2Cl pentafluorochloroethane 1A'Cs
1340 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1341 C2Cl6 hexachloroethane 1A1gD3d
1342 C6H4F2 1,4-difluorobenzene 1AgD2h
1343 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1344 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1345 C6H4Cl2 1,4-dichlorobenzene   
1346 C6H5NO nitrosobenzene 1A'Cs
1347 C9H8 Indene 1A'Cs
1348 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1349 C9H12 n-propyl benzene 1A'Cs
1350 C9H20 Nonane 1A1C2v
1351 C(CN)4 tetracyanomethane 1A1Td
1352 C5H4N4 purine 1ACs
1353 C3H3N3O3 cyanuric acid 1A1'D3h
1354 CH3COC6H5 acetophenone 1AC1
1355 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1356 C3F6 hexafluoropropene   
1357 C6H3F3 Benzene trifluoride 123 1A1C2v
1358 C8H18O 1-Octanol   
1359 C10H8 Azulene 1A1C2v
1360 C10H8 naphthalene 1AgD2h
1361 C10H10 bullvalene   
1362 C6N4 Tetracyanoethylene 1AGD2h
1363 C10H22 Decane 1AGC2h
1364 C4F6 perfluorobutadiene 1AgC2h
1365 C4F6 perfluorobutadiene 1AC2
1366 B12H12-- Dodecahydrododecaborate(2-)   
1367 C12H8 biphenylene 1AgD2h
1368 C12H10 Heptalene 1AC2
1369 C6H12O6 Inositol 1A1GD3d
1370 S2F10 disulphur decafluoride   
1371 C13H10 Fluorene   
1372 C14H14 Bibenzyl 1AC2
1373 C12H10N2 azobenzene 1AGC2h
1374 C6H5COC6H5 benzophenone 1AC2
1375 C16H10 Pyrene 1AgD2h
1376 C19H16 Triphenylmethane 1AC3
1377 C24H12 Coronene 1A1GD6h
1378 C60 Buckminsterfullerene 1AGIh

Species NOT done yet
count Species Name file name problem
1 D Deuterium atom d  
2 D- Deuterium atom anion d-  
3 D+ Deuterium atom cation d+  
4 H+ Hydrogen atom cation h+  
5 D2 Deuterium diatomic d2  
6 HD Deuterium hydride hd  
7 H3+ hydrogen trimer cation h3+  
8 He- Helium atom anion he-  
9 HeH Helium hydride heh  
10 Na- Sodium atom anion na-  
11 K- Potassium atom anion k-  
12 K+ Potassium atom cation k+  
13 Cu Copper atom cu  
14 Cu- Copper atom anion cu-  
15 Cu+ Copper atom cation cu+  
16 LiH- lithium hydride anion lih-  
17 NaH- sodium hydride anion nah-  
18 CuH Copper monohydride cuh  
19 Be- Beryllium atom anion be-  
20 Mg- Magnesium atom anion mg-  
21 Ca Calcium atom ca  
22 Ca- Calcium atom anion ca-  
23 Ca+ Calcium atom cation ca+  
24 Zn Zinc atom zn  
25 Zn- Zinc atom anion zn-  
26 Zn+ Zinc atom cation zn+  
27 BeH- berylium monohydride anion beh-  
28 BeH+ beryllium monohydride cation beh+  
29 MgH- magnesium monohydride anion mgh-  
30 MgH+ magnesium monohydride cation mgh+  
31 ZnH Zinc monohydride znh  
32 CaH2 Calcium Hydride cah2  
33 ZnH2 Zinc hydride znh2  
34 B- Boron atom anion b-  
35 BH- boron monohydride anion bh-  
36 BH+ boron monohydride cation bh+  
37 AlH aluminum monohydride alh  
38 AlH- aluminum monohydride anion alh-  
39 AlH+ aluminum monohydride cation alh+  
40 BH2 boron dihydride bh2  
41 AlH2 aluminum dihydride alh2  
42 AlH2- aluminum dihydride anion alh2-  
43 AlH2+ aluminum dihydride cation alh2+  
44 BH3- boron trihydride anion bh3-  
45 AlH3+ aluminum trihydride cation alh3+  
46 AlH4- Aluminum tetrahydride anion alh4-  
47 C- Carbon atom anion c-  
48 Ti Titanium atom ti  
49 Ti- Titanium atom anion ti-  
50 Ti+ Titanium atom cation ti+  
51 CH- methylidyne anion ch-  
52 CH+ Methylidyne cation ch+  
53 SiH2- silicon dihydride anion sih2-  
54 SiH2+ silicon dihydride cation sih2+  
55 SiH3- Silyl anion sih3-  
56 CH4+ Methane cation ch4+  
57 SiH4+ Silane cation sih4+  
58 N- Nitrogen atom anion n-  
59 P- Phosphorus atom anion p-  
60 P+ Phosphorus atom cation p+  
61 NH Imidogen nh  
62 NH- Imidogen anion nh-  
63 NH+ imidogen cation nh+  
64 PH- phosphorus monohydride anion ph-  
65 PH+ phosphorus monohydride cation ph+  
66 ND2 Amidogen-d2 nd2  
67 NH2- amino anion nh2-  
68 PH2 Phosphino radical ph2  
69 PH2- Phosphino anion ph2-  
70 PH2+ Phosphino cation ph2+  
71 AsH2 Arsenic dihydride ash2  
72 ND3 Ammonia-d3 nd3  
73 O- Oxygen atom anion o-  
74 Cr Chromium atom cr  
75 DO Hydroxyl-d od  
76 DS Mercapto-d ds  
77 D2O Deuterium oxide d2o  
78 D2S Hydrogen sulfide-d2 d2s  
79 Mn Manganese atom mn  
80 I Iodine atom iodine  
81 DF Hydrofluoric acid-d df  
82 DCl Hydrochloric acid-d dcl  
83 HI Hydrogen iodide hi  
84 HI+ Hydrogen iodide cation hi+  
85 H2F+ dihydrogen fluoride cation h2f+  
86 H2I+ Iodonium h2i+  
87 Ne- Neon atom anion ne-  
88 Ar- Argon atom anion ar-  
89 Ar+ Argon atom cation ar+  
90 Fe Iron atom fe  
91 NeH+ neon hydrogen cation neh+  
92 Co Cobalt atom cobalt  
93 Ni Nickel atom ni  
94 Li2- lithium diatomic anion li2-  
95 Li2+ lithium diatomic cation li2+  
96 NaLi- lithium sodium anion lina-  
97 NaLi+ lithium sodium cation lina+  
98 Cu2 Copper diatomic cu2  
99 Be2- Beryllium diatomic anion be2-  
100 Be2+ Beryllium diatomic cation be2+  
101 Mg2- magnesium diatomic anion mg2-  
102 Mg2+ magnesium diatomic cation mg2+  
103 B2- Boron diatomic anion b2-  
104 Al2 Aluminum diatomic al2  
105 Al2- aluminum diatomic anion al2-  
106 Al2+ aluminum diatomic cation al2+  
107 BC- boron monocarbide anion bc-  
108 BC+ boron monocarbide cation bc+  
109 C2- carbon diatomic anion c2-  
110 SiC- silicon monocarbide anion sic-  
111 SiC+ silicon monocarbide cation sic+  
112 Si2 Silicon diatomic si2  
113 Si2- silcon diatomic anion si2-  
114 Si2+ silcon diatomic cation si2+  
115 C2H+ Ethynyl cation c2h+  
116 ZnCH2 Zinc methylene znch2  
117 CCH2 vinylidene vinylidene  
118 CuCH3 monomethyl copper cuch3  
119 ZnCH3 Zinc monomethyl znch3  
120 CH3CH methylmethylene ch3ch  
121 CH2SiH2 silaethylene ch2sih2  
122 C2H5+ Ethyl cation c2h5+  
123 CH3SiH3 methyl silane ch3sih3  
124 LiN+ Lithium Nitride cation lin+  
125 BeN- Beryllium mononitride anion ben-  
126 BN- boron nitride anion bn-  
127 AlN- aluminum mononitride anion aln-  
128 AlN+ aluminum mononitride cation aln+  
129 BN+ boron nitride cation bn+  
130 AlN Aluminum nitride aln  
131 CN+ Cyano cation cn+  
132 CP Carbon monophosphide cp  
133 CP- carbon monophosphide anion cp-  
134 CP+ carbon monophosphide cation cp+  
135 SiN Silicon nitride sin  
136 SiN- silicon mononitride anion sin-  
137 SiN+ silicon mononitride cation sin+  
138 SiP- Silicon monophosphide anion sip-  
139 SiP+ Silicon monophosphide cation sip+  
140 TiN Titanium mononitride tin  
141 PN- phosphorus nitride anion pn-  
142 PN+ phosphorus nitride cation pn+  
143 P2- phosphorus diatomic anion p2-  
144 P2+ phosphorus diatomic cation p2+  
145 SbN Antimony nitride sbn  
146 As2 Arsenic diatomic as2  
147 HNB hydrogen nitrogen boron hnb  
148 HNC hydrogen isocyanide hnc  
149 HCN- Hydrogen cyanide anion hcn-  
150 HCP Phosphaethyne hcp  
151 NNH Dinitrogen monohydride nnh  
152 HPO Hydrogen phosphorus oxide hpo  
153 HPO+ Hydrogen phosphorus oxide cation hpo+  
154 CNH2+ N-protonated hydrogen isocyanide cnh2+  
155 H2CN+ hydrocyanonium cation h2cn+  
156 HCNH+ N-protonated HCN hcnh+  
157 P2H4 Diphosphine p2h4  
158 CH3PH2 Methyl phosphine ch3ph2  
159 CH3NH3+ protonated methylamine ch3nh3+  
160 LiO- lithium oxide anion lio-  
161 LiO+ lithium oxide cation lio+  
162 NaO- sodium oxide anion nao-  
163 NaO+ sodium oxide cation nao+  
164 CuO Copper Monoxide cuo  
165 BeO- Beryllium monoxide anion beo-  
166 BeS beryllium sulfide bes  
167 MgO magnesium oxide mgo  
168 MgO- magnesium oxide anion mgo-  
169 MgO+ magnesium oxide cation mgo+  
170 MgS magnesium sulfide mgs  
171 MgS- magnesium sulfide anion mgs-  
172 MgS+ magnesium sulfide cation mgs+  
173 ZnO zinc monoxide zno  
174 ZnS Zinc sulfide zns  
175 BeS- Beryllium monosulfide anion bes-  
176 BeS+ Beryllium monosulfide cation bes+  
177 BO- boron monoxide anion bo-  
178 AlO Aluminum monoxide alo  
179 AlO- Aluminum monoxide anion alo-  
180 AlO+ aluminum monoxide cation alo+  
181 BS boron sulfide bs  
182 BS- boron monosulfide anion bs-  
183 BS+ boron monosulfide cation bs+  
184 AlS Aluminum sulfide als  
185 AlS- aluminum monosulfide anion als-  
186 AlS+ aluminum monosulfide cation als+  
187 BO+ boron monoxide cation bo+  
188 CS carbon monosulfide cs  
189 CS- carbon monosulfide anion cs-  
190 CS+ carbon monosulfide cation cs+  
191 SiO- silicon monoxide anion sio-  
192 SiO+ silicon monoxide cation sio+  
193 SiS- silicon monosulfide anion sis-  
194 SiS+ silicon monosulfide cation sis+  
195 CSe- Carbon monoselenide anion cse-  
196 CSe+ Carbon monoselenide cation cse+  
197 NS+ nitrogen sulfide cation ns+  
198 PO- phosphorus monoxide anion po-  
199 PO+ phosphorus monoxide cation po+  
200 PS- phosphorus monosulfide anion ps-  
201 PS+ phosphorus monosulfide cation ps+  
202 AsO Arsenic monoxide aso  
203 SO- sulfur monoxide anion so-  
204 S2- sulfur diatomic anion s2-  
205 S2+ sulfur diatomic cation s2+  
206 SeO- selenium monoxide anion seo-  
207 SeO+ selenium monoxide cation seo+  
208 SeS Selenium monosulfide ses  
209 SeS- selenium monosulfide anion ses-  
210 SeS+ selenium monosulfide cation ses+  
211 Se2- selenium diatomic anion se2-  
212 Se2+ selenium diatomic cation se2+  
213 NaOH sodium hydroxide naoh  
214 MgOH magnesium hydroxide mgoh  
215 CaOH Calcium monohydroxide caoh  
216 HCS Thioformyl radical hcs  
217 HCS- Thioformyl anion hcs-  
218 HCS+ Thioformyl cation hcs+  
219 HNO- Nitrosyl hydride anion hno-  
220 HNS Sulfur imide hns  
221 HO2- Hydroperoxy anion ho2-  
222 CH3O Methoxy radical ch3o  
223 CH3S thiomethoxy ch3s  
224 CH3SeH Methane selenol ch3seh  
225 H2ONH3 Water Ammonia Dimer h2onh3  
226 LiCl- lithium chloride anion licl-  
227 LiCl+ lithium chloride cation licl+  
228 NaF- sodium fluoride anion naf-  
229 KF Potassium Fluoride kf  
230 NaCl- sodium chloride anion nacl-  
231 NaCl+ sodium chloride cation nacl+  
232 KCl Potassium Chloride kcl  
233 CuF Copper monofluoride cuf  
234 LiBr- lithium bromide anion libr-  
235 LiBr+ lithium bromide cation libr+  
236 CuCl Copper monochloride cucl  
237 NaBr Sodium Bromide nabr  
238 NaBr- sodium bromide anion nabr-  
239 NaBr+ sodium bromide cation nabr+  
240 KBr Potassium Bromide kbr  
241 KI Potassium Iodide ki  
242 LiF- lithium fluoride anion lif-  
243 BeF Beryllium monofluoride bef  
244 BeF+ Beryllium monofluoride cation bef+  
245 BeCl beryllium monochloride becl  
246 MgF Magnesium monofluoride mgf  
247 MgF- magnesium fluoride anion mgf-  
248 CaF Calcium monofluoride caf  
249 MgCl magnesium monochloride mgcl  
250 MgCl- magnesium monochloride anion mgcl-  
251 MgCl+ magnesium monochloride cation mgcl+  
252 CaCl calcium monochloride cacl  
253 ZnF- Zinc monofluoride anion znf-  
254 ZnF+ Zinc monofluoride cation znf+  
255 ZnCl Zinc monochloride zncl  
256 BeCl- beryllium monochloride anion becl-  
257 BeCl+ beryllium monochloride cation becl+  
258 BF- Boron monofluoride anion bf-  
259 BF+ Boron monofluoride cation bf+  
260 AlF- Aluminum monofluoride anion alf-  
261 AlF+ Aluminum monofluoride cation alf+  
262 BCl boron monochloride bcl  
263 BCl- boron monochloride anion bcl-  
264 BCl+ boron monochloride cation bcl+  
265 AlCl- aluminum monochloride anion alcl-  
266 AlCl+ aluminum monochloride cation alcl+  
267 CF- carbon monofluoride anion cf-  
268 CF+ carbon monofluoride cation cf+  
269 CCl carbon monochloride ccl  
270 CCl- carbon monochloride anion ccl-  
271 CCl+ carbon monochloride cation ccl+  
272 SiCl- silicon monochloride anion sicl-  
273 SiCl+ silicon monochloride cation sicl+  
274 NF nitrogen fluoride nf  
275 NF- nitrogen monofluorine anion nf-  
276 NF+ nitrogen monofluoirde cation nf+  
277 NCl- nitrogen monochloride anion ncl-  
278 NCl+ nitrogen monochloride cation ncl+  
279 PF phosphorus monofluoride pf  
280 PF- phosphorus monofluoride anion pf-  
281 PF+ phosphorus monofluoride cation pf+  
282 PCl phosphorus chloride pcl  
283 PCl- phosphorus monochloride anion pcl-  
284 PCl+ phosphorus monochloride cation pcl+  
285 SbF Antimony monofluoride sbf  
286 SbCl Antimony monochloride sbcl  
287 FO- flourine oxide anion fo-  
288 FO+ fluorine monoxide cation fo+  
289 ClO- chlorine monoxide anion clo-  
290 SF- sulfur monofluoride anion sf-  
291 SCl- sulfur monochloride anion scl-  
292 ClF- clorine monofluoride anion clf-  
293 BrF- bromine fluoride anion brf-  
294 BrF+ bromine fluoride cation brf+  
295 BrCl- bromine chloride anion brcl-  
296 BrCl+ bromine chloride cation brcl+  
297 I2 Iodine diatomic i2  
298 DOCl Hypochlorous acid-d docl  
299 FHF Hydrogen difluoride fhf  
300 NH2F monofluoroamine nh2f  
301 H2F2 Hydrogen fluoride dimer h2f2  
302 CH3I methyl iodide ch3i  
303 C3+ carbon trimer cation c3+  
304 C3H3 Propargyl radical propargyl  
305 C3H3- Propargyl anion c3h3-  
306 C3H3+ cyclopropenyl cation cpr+  
307 C3H3+ Propargyl cation c3h3+  
308 Zn(CH3)2 dimethyl zinc dmz  
309 SiH2(CH3)2 dimethylsilane dms  
310 CuCN Copper cyanide cucn  
311 N3- azide anion n3-  
312 HCNN diazomethyl radical hcnn  
313 CH2N2 diazirine ch2n2  
314 CH2NN diazomethane ch2nn  
315 CH3NC methyl isocyanide ch3nc  
316 NHCHNH2 aminomethanimine cn2h4  
317 C2H5N Aziridine c2h5n  
318 CH2CHNH2 aminoethene aminoethene  
319 CH2NCH3 N-methylmethanimine nmm  
320 NH2BHNH2 diaminoborane nh2bhnh2  
321 CH3NHCH3 Dimethylamine ch3nhch3  
322 NH2CH2NH3+ diaminoethane, protonated pdam  
323 CNO- fulminate cno-  
324 NCO- cyanate nco-  
325 SCN thiocyanato radical scn  
326 SCN- thiocyanide anion scn-  
327 BO2 Boron dioxide bo2  
328 BO2- Boron dioxide anion bo2-  
329 BO2+ Boron dioxide cation bo2+  
330 N2O+ Nitrous oxide cation n2o+  
331 CO2- Carbon dioxide anion co2-  
332 OCS+ Carbonyl sulfide cation cos+  
333 SiO2 silicon dioxide sio2  
334 CS2+ Carbon disulfide cation cs2+  
335 NO2- Nitrogen dioxide anion no2-  
336 PO2 Phosphorus dioxide po2  
337 PO2- Phosphorus dioxide anion po2-  
338 PO2+ Phosphorus dioxide cation po2+  
339 O3- Ozone anion o3-  
340 O3+ Ozone cation o3+  
341 SO2- Sulfur dioxide anion so2-  
342 SO2+ Sulfur dioxide cation so2+  
343 CS2H+ Carbon disulfide, protonated cs2h+  
344 HNCO Isocyanic acid hnco  
345 HOCN cyanic acid hocn  
346 HCO2- formate anion hco2-  
347 HNNO nitrosoazane hnno  
348 HOCO+ Hydrocarboxyl cation hoco+  
349 HNO2 Nitrous acid hno2  
350 HNO2+ nitrous acid cation hno2+  
351 CH2CO+ Ketene cation ch2co+  
352 HCCOH ethynol hccoh  
353 CH2O2 Dioxirane diox  
354 CH2CHO Vinyloxy radical ch2cho  
355 CH3CO Acetyl radical ch3co  
356 CH3CO- Acetyl anion ch3co-  
357 CH3CO+ acetyl cation ch3co+  
358 CH2OOH CH2OOH radical ch2ooh  
359 CH3OO methylperoxy radical ch3oo  
360 CH3OO- methylperoxy anion ch3oo-  
361 CH3OO+ methylperoxy cation ch3oo+  
362 CH2CHOH ethenol ch2choh  
363 NH3CHO+ Formamide, N-Protonated nh3cho+  
364 CH3OOH Methyl peroxide ch3ooh  
365 H2OH2CO water formaldehyde dimer h2oh2co  
366 CH3OHH2O methanol water dimer ch3ohh2o  
367 H2OCH3OH water methanol dimer h2och3oh  
368 ZnF2 Zinc difluoride znf2  
369 FCN Cyanogen fluoride fcn  
370 ClCN chlorocyanogen clcn  
371 MgCl2 Magnesium dichloride mgcl2  
372 ZnCl2 Zinc dichloride zncl2  
373 CaF2 Calcium difluoride caf2  
374 BrNO Nitrosyl bromide brno  
375 CF2- Difluoromethylene anion cf2-  
376 CF2+ Difluoromethylene cation cf2+  
377 CCl2 dichloromethylene ccl2  
378 CCl2- dichloromethylene anion ccl2-  
379 CCl2+ dichloromethylene cation ccl2+  
380 SiCl2 Dichlorosilylene sicl2  
381 FOO Dioxygen monofluoride radical foo  
382 ClOO chloroperoxy radical cloo  
383 ClOO+ chloroperoxy cation cloo+  
384 OClO+ Chlorine dioxide cation oclo+  
385 ClS2 Sulfur chloride cls2  
386 NF2 Difluoroamino radical nf2  
387 NF2+ Difluoroamino cation nf2+  
388 F2O Difluorine monoxide f2o  
389 SF2+ sulfur difluoride cation sf2+  
390 Cl2O Dichlorine monoxide cl2o  
391 BrOCl Bromine hypochlorite brocl  
392 BrOBr Bromine oxide brobr  
393 HCCF+ fluoroacetylene cation hccf+  
394 HFCO formyl fluoride hfco  
395 COHCl Formyl chloride cohcl  
396 COHBr Formyl bromide cohbr  
397 BHF2 Difluoroborane bhf2  
398 BHCl2 Borane, dichloro- bhcl2  
399 HOClO Chlorous acid hoclo  
400 CH2FCl fluorochloromethane ch2fcl  
401 CH2BrI bromoiodomethane ch2bri  
402 CH2CHF+ fluoroethene cation ch2chf+  
403 C2H3Cl Ethene, chloro- ch2chcl  
404 C2H3Br vinyl bromide c2h3br  
405 C2H5F fluoroethane c2h5f  
406 CH3CH2Cl Ethyl chloride c2h5cl  
407 CH3SiFH2 fluoromethylsilane ch3sifh2  
408 C4+ Carbon tetramer cation c4+  
409 C2H3CCH 1-Buten-3-yne c2h3cch  
410 H2CCCCH2 Butatriene h2cccch2  
411 C4H6 Cyclobutene c822355  
412 C4H6 Methylenecyclopropane c6142730  
413 CH2CCHCH3 1,2-Butadiene butad12  
414 CH3CCCH3 2-Butyne c503173  
415 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
416 CH3CHCHCH3 2-Butene, (E)- bute2e  
417 CH3CHCHCH3 2-Butene, (Z)- bute2z  
418 B(CH3)3 trimethylborane bme3  
419 Al(CH3)3 trimethyl aluminum tma  
420 C(CH3)3 Tert-butyl radical tbutyl  
421 CH2CH(CH3)2 Isobutyl radical isobutyl  
422 CH3CHCH2CH3 2-Butyl radical butyl2  
423 CH3CH(CH3)CH3 Isobutane isobutane  
424 SiH(CH3)3 trimethylsilane trimsi  
425 C2N2+ Cyanogen cation c2n2+  
426 P4 Phosphorus tetramer p4  
427 HCCCN Cyanoacetylene hcccn  
428 C3H3N acrylonitrile ch2chcn  
429 C3H7N Cyclopropylamine cpram  
430 C3H7N Azetidine azet  
431 C2H8N2 Ethylenediamine ethdiam  
432 CH3NHNHCH3 dimethyl hydrazine dmh  
433 CH3CH(NH2)CH3 2-Propanamine pram2  
434 N(CH3)3 Trimethylamine trimeam  
435 As(CH3)3 trimethyl arsine tmas  
436 Li2O2 dilithium dioxide li2o2  
437 Na2O2 disodium dioxide na2o2  
438 B2O2 Diboron dioxide b2o2  
439 CO3 Carbon trioxide co3  
440 CO3-- carbonate co3--  
441 NO3 Nitrogen trioxide no3  
442 SO3- Sulfur trioxide anion so3-  
443 SO3+ Sulfur trioxide cation so3+  
444 HCO3- bicarbonate anion hco3-  
445 C2H2CO cyclopropenone c2h2co  
446 HCCCHO 2-propynal hcccho  
447 C2H2O2+ Ethanedial cation c2h2o2+  
448 H2CS3 thiocarbonic acid h2cs3  
449 CH3COO- acetate anion ch3coo-  
450 CH3ONO Methyl nitrite ch3ono  
451 H3BO3 Boric acid h3bo3  
452 C3H4O 2-Propyn-1-ol c107197  
453 C3H4O allenol c9000071  
454 C3H4O Cyclopropanone cpone  
455 C3H4O Methylketene c6004440  
456 NH2CONH2+ Urea cation urea+  
457 NH2CSNH2 Thiourea thiourea  
458 C2H4O2 1,3-dioxetane c2h4o2  
459 CH3COOH Acetic acid ch3cooh  
460 CH3OCHO methyl formate ch3ocho  
461 CHOCH2OH hydroxy acetaldehyde haa  
462 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
463 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
464 HCOOHH2O Formic acid water dimer hcoohh2o  
465 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
466 CH3CONH2 Acetamide acetamide  
467 C3H6O Propylene oxide prox  
468 C3H6S Thietane thietane  
469 C3H6S Thiirane, methyl- methiirane  
470 C2H6O2 1,2-Ethanediol ethdiol  
471 CH3OOCH3 dimethylperoxide dmp  
472 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
473 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
474 CH3COHCH3+ acetone, protonated acetoneh+  
475 CH3CHOHCH3 Isopropyl alcohol isoproh  
476 C3H7SH 1-Propanethiol prsh  
477 CH3CHSHCH3 2-Propanethiol isoprsh  
478 CH3SCH2CH3 Ethane, (methylthio)- etsme  
479 H2OCH3OCH3 water dimethylether dimer h2och3och3  
480 Na2F2 Sodium Fluoride Dimer na2f2  
481 Na2Cl2 Disodium dichloride na2cl2  
482 C2F2 difluoroacetylene c2f2  
483 C2Cl2 dichloroacetylene c2cl2  
484 C2Cl2+ dichloroacetylene cation c2cl2+  
485 ClNO2 Nitryl chloride clno2  
486 BrONO Bromine nitrite brono  
487 N2F2 (Z)-Difluorodiazene n2f2_z  
488 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
489 COFCl Carbonic chloride fluoride cofcl  
490 CCl2O Phosgene cl2co  
491 COBr2 Carbonic dibromide cobr2  
492 BF3- Borane, trifluoro- anion bf3-  
493 AlF2Cl Aluminum chloride difluoride alclf2  
494 AlFCl2 Aluminum dichloride fluoride alcl2f  
495 AlCl3 Aluminum trichloride alcl3  
496 AlBr3 Aluminum Bromide albr3  
497 ClO3 Chlorine trioxide clo3  
498 ClO3- chlorate anion clo3-  
499 BrO3- Bromate anion bro3-  
500 CF3 Trifluoromethyl radical cf3  
501 CCl3 Trichloromethyl radical ccl3  
502 CCl3- Trichloromethyl anion ccl3-  
503 CCl3+ Trichloromethyl cation ccl3+  
504 SiCl3 trichlorosilyl radical sicl3  
505 SiCl3+ trichlorosilyl cation sicl3+  
506 FSSF Difluorodisulfane fssf  
507 S2F2 Thio-thionyl fluoride s2f2  
508 SOCl2 thionyl chloride socl2  
509 SeOCl2 selenium oxychloride seocl2  
510 NF3- Nitrogen trifluoride anion nf3-  
511 NF3+ Nitrogen trifluoride cation nf3+  
512 PF3 Phosphorus trifluoride pf3  
513 AsF3 Arsenic trifluoride asf3  
514 PCl3 Phosphorus trichloride pcl3  
515 AsBr3 Arsenic tribromide asbr3  
516 ClSSCl Disulfur dichloride s2cl2  
517 BrF3 Bromine trifluoride brf3  
518 CHF2Cl difluorochloromethane chf2cl  
519 CHFCl2 fluorodichloromethane chfcl2  
520 SiHCl3 Trichlorosilane sihcl3  
521 CHCl2I dichloroiodomethane chcl2i  
522 CHClBr2 Methane, dibromochloro- chclbr2  
523 CHBr3 bromoform chbr3  
524 CHI3 Iodoform chi3  
525 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
526 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
527 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
528 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
529 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
530 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
531 C2H2Br2 1,1-dibromoethene c2h2br2  
532 CH2FCHO Fluoroacetaldehyde ch2fcho  
533 CH3COF Acetyl fluoride ch3cof  
534 CH3COCl Acetyl Chloride ch3cocl  
535 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
536 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
537 CH2CFCH3 2-fluoropropene 2fpro  
538 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
539 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
540 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
541 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
542 C3H9O+ trimethyl oxonium cation c3h9o+  
543 C5H5- cylopentadienyl anion c5h5-  
544 C5H6 1,3-Cyclopentadiene c542927  
545 C5H6 1-Buten-3-yne, 2-methyl- c78808  
546 C5H6 3-Penten-1-yne, (E)- c2004695  
547 C5H6 3-Penten-1-yne, (Z)- c1574409  
548 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
549 C5H6 Cyclopropylacetylene c6746947  
550 C5H7 1,3-pentadienyl radical pdyl  
551 C5H7 cyclopentenyl radical cpyl  
552 C5H8 1,2-Butadiene, 3-methyl- c598254  
553 C5H8 1,2-Pentadiene c591957  
554 C5H8 1,3-Butadiene, 2-methyl- c78795  
555 C5H8 1,3-Pentadiene, (E)- c2004708  
556 C5H8 1,4-Pentadiene c591935  
557 C5H8 2,3-Pentadiene c591968  
558 C5H8 Cyclobutane, methylene- c1120565  
559 C5H8 Cyclopentene c142290  
560 CH3CCCH2CH3 2-Pentyne 2pentyne  
561 C5H10 1-Butene, 2-methyl- c563462  
562 C5H10 2-Butene, 2-methyl- c513359  
563 C5H10 2-Pentene, (E)- c646048  
564 C5H10 2-Pentene, (Z)- c627203  
565 C5H10 Cyclopentane c287923  
566 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
567 CH2CHCH2CH2CH3 1-pentene pentene  
568 C5H11 2-Methylbut-2-yl radical c4348350  
569 C5H12 Butane, 2-methyl- buta2  
570 C5H12 Pentane pentane  
571 C5H12 Propane, 2,2-dimethyl- neopentane  
572 Si(CH3)4 tetramethylsilane tms  
573 N2O3 Dinitrogen trioxide n2o3  
574 C3H2N2 Malononitrile c3h2n2  
575 C2H3N3 1H-1,2,4-Triazole c288880  
576 C3H4N2 1H-Pyrazole 1hpyraz  
577 C4H5N (E)-2-Butenenitrile c627269  
578 C4H5N (Z)-2-Butenenitrile c1190767  
579 C4H5N 2H-pyrrole pyrrole2  
580 C4H5N 3H-pyrrole pyrrole3  
581 C4H5N Cyclopropanecarbonitrile c5500210  
582 CH2CHCH2CN Allylcyanide ch2chch2cn  
583 C3H6N2 3-Aminopropionitrile c151188  
584 C5H8 Bicyclo[2.1.0]pentane c185944  
585 C5H8 Spiropentane c157404  
586 C4H9N Cyclobutylamine cbam  
587 C4H9N Pyrrolidine pyrrolidine  
588 C3H10N2 1,2-Diaminopropane diampr12  
589 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
590 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
591 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
592 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
593 C3O2+ Carbon suboxide cation c3o2+  
594 CaCO3 Calcium Carbonate caco3  
595 PO4--- phosphate po4---  
596 SO4-- sulfate so4--  
597 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
598 H2SO4 Sulfuric acid h2so4  
599 CH3C(O)OO acetyl peroxy radical ch3coo2  
600 CH3NO3 Methyl nitrate ch3no3  
601 C4H4O+ Furan cation furan+  
602 C4H4S Thiophene furans  
603 C3H4O2 β–Propiolactone beta  
604 C3H4O2 2-Propenoic acid propenoic2  
605 C3H4O2 propanedial propanedial  
606 C3H4O2 propenalol propenalol  
607 C2H4O3 trioxolane124 triox  
608 HOCH2COOH Hydroxyacetic acid hac  
609 CH2CHCONH2 Acrylamide c79061  
610 CH5N3S Hydrazinecarbothioamide c79196  
611 H2NCH2COOH Glycine glycine  
612 C4H6O cis-2-butenal butenal2c  
613 C4H6O Cyclobutanone cbutone  
614 C4H6O Furan, 2,3-dihydro- furan23h  
615 C4H6O Furan, 2,5-dihydro- furan25h  
616 CHOCHCHCH3 2-Butenal butenal2  
617 C4H6S Thiophene, 2,3-dihydro- thiop23h  
618 C4H6S Thiophene, 2,5-dihydro- thiop25h  
619 C2H6N2O Urea, methyl- c598505  
620 C3H6O2 1,3-Dioxolane dioxolane  
621 CH3COOCH3 methyl acetate aame  
622 CH3SSSCH3 dimethyl trisulfide c2h6s3  
623 C3H7NO dimethylformamide dmf  
624 C3H7NO Propanamide propanam  
625 C2H3OC2H5 Ethene, ethoxy- c109922  
626 C4H8O Cyclobutanol c2919235  
627 C4H8O Furan, tetrahydro- thf  
628 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
629 CH3COCH2CH3 2-Butanone buta2one  
630 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
631 CHOCH2CH2CH3 Butanal butanal  
632 C3H8O2 1,3-Propanediol c504632  
633 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
634 C3H8O2 Methane, dimethoxy- c109875  
635 C3H8O2 Propylene glycol c57556  
636 C3H8S2 1,3-Propanedithiol c109808  
637 C4H10O 1-Propanol, 2-methyl- c78831  
638 C4H10O 2-Butanol, (.+/-.)- butanol2  
639 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
640 C4H10O Propane, 2-methoxy- c598538  
641 C4H10O+ 1-Butanol cation butanol1+  
642 C2H5SC2H5 Diethyl sulfide etset  
643 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
644 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
645 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
646 FNO3 Fluorine nitrate fno3  
647 TiCl4 Titanium tetrachloride ticl4  
648 ClO4- perchlorate anion clo4-  
649 BF4- tetrafluoroboron anion bf4-  
650 ClFO3 Perchloryl fluoride clfo3  
651 SO2Cl2 Sulfuryl chloride so2cl2  
652 F3NO Nitrogen trifluoride oxide f3no  
653 F3PO Phosphoryl fluoride pf3o  
654 Cl3PO Phosphoryl chloride pcl3o  
655 CF4 Carbon tetrafluoride cf4  
656 SiF4 Silicon tetrafluoride sif4  
657 CFCl3 Trichloromonofluoromethane cfcl3  
658 CCl4+ Carbon tetrachloride cation ccl4+  
659 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
660 SiCl4 Silane, tetrachloro- sicl4  
661 CF3I trifluoroiodomethane cf3i  
662 CBr3I tribromoiododmethane cbr3i  
663 C2HF3 Trifluoroethylene c2hf3  
664 C2HF3+ Trifluoroethylene cation c2hf3+  
665 CHClCCl2 Trichloroethylene chclccl2  
666 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
667 HSO3F Fluorosulfonic acid hso3f  
668 CHClCCHCl 1,3-dichloroallene chclcchcl  
669 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
670 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
671 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
672 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
673 NH3BCl3 Amminetrichloroboron nh3bcl3  
674 C3H5ClO Oxirane, (chloromethyl)- c106898  
675 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
676 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
677 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
678 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
679 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
680 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
681 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
682 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
683 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
684 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
685 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
686 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
687 C4H9F 1-fluorobutane butaf1  
688 CH3CHFCH2CH3 2-fluorobutane butaf2  
689 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
690 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
691 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
692 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
693 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
694 C6H4 Benzyne benzyne  
695 C6H5 phenyl phenyl  
696 C6H6 2,4-Hexadiyne hexadiyne  
697 C6H6 3,4-Dimethylenecyclobutene cb34m  
698 C6H6+ Benzene cation c6h6+  
699 C6H8 (E)-hexa-1,3,5-triene c821078  
700 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
701 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
702 C6H8 1,3-Cyclohexadiene cyhexadiene13  
703 C6H8 1,4-Cyclohexadiene cyhexadiene14  
704 C6H8 3-Methylenecyclopentene c930267  
705 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
706 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
707 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
708 C6H10 1,3-Hexadiene, (E)- hexdi13e  
709 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
710 C6H10 1,4-Hexadiene, (E)- hexdi14t  
711 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
712 C6H10 1-Butyne, 3,3-dimethyl- c917920  
713 C6H10 1-Hexyne hexyne1  
714 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
715 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
716 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
717 C6H10 2-Hexyne c764352  
718 C6H10 cyclohexene cyclohexene  
719 C6H10 Cyclopentene, 1-methyl- c693890  
720 C6H10 Cyclopentene, 3-methyl- c1120623  
721 C6H10 Cyclopentene, 4-methyl- c1759815  
722 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
723 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
724 C6H12 (E)-3-methylpent-2-ene c616126  
725 C6H12 (Z)-3-methylpent-2-ene c922623  
726 C6H12 2,3-dimethyl-but-2-ene tmeet  
727 C6H12 3-methylenepentane c760214  
728 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
729 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
730 C6H12 Cyclohexane cyclohexane  
731 C6H12 Cyclopentane, methyl- c96377  
732 C6H12 Ethylcyclobutane c4806615  
733 C6H14 Butane, 2,2-dimethyl- buta22  
734 C6H14 Butane, 2,3-dimethyl- buta23  
735 C6H14 Hexane hexane  
736 C6H14 Pentane, 2-methyl- penta2  
737 C6H14 Pentane, 3-methyl- penta3  
738 C4N2 2-Butynedinitrile c4n2  
739 C2H2N4 sym-tetrazine ttz  
740 C3H3N3 1,3,5-Triazine triazine135  
741 CH3N5 5-Aminotetrazole c4418615  
742 C4H4N2 1,3-Diazine diazine13  
743 C4H4N2 Pyrazine pyrazine  
744 C4H4N2 Pyridazine pyridazine  
745 C4H4N2 Succinonitrile c110612  
746 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
747 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
748 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
749 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
750 C5H5N E-2,4-pentadienenitrile bdcn  
751 C5H5N Pyridine pyridine  
752 B3N3H6 borazine borazine  
753 C6H6 Fulvene fulvene  
754 C4H6N2 1H-Imidazole, 2-methyl- c693981  
755 C5H7N (E)-2-Pentenenitrile c26294984  
756 C5H7N (E)-3-Pentenenitrile c16529661  
757 C5H7N (Z)-2-Pentenenitrile c25899507  
758 C5H7N 1H-Pyrrole, 1-methyl- c96548  
759 C5H7N Cyclobutanecarbonitrile c4426113  
760 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
761 C5H9N Butanenitrile, 2-methyl- c18936179  
762 C5H9N Pentanenitrile c110598  
763 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
764 C5H11N Cyclopentanamine cypentam  
765 C5H11N Piperidine piper  
766 C4H12N2 1,2-Butanediamine c4426486  
767 C4H12N2 2-Methyl-1,2-propanediamine c811938  
768 Li2CO3 Lithium Carbonate li2co3  
769 C2O4-- oxalate anion c2o4  
770 N2O4 Dinitrogen tetroxide n2o4  
771 C2H3NO3 Oxamic acid oxamic  
772 C4H4O2 2(5H)-Furanone furanone  
773 C4H4O2 2-Oxetanone, 4-methylene- c674828  
774 C2H4N2O2 Oxalamide oxalamide  
775 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
776 C3H4S3 1,3-Dithiolane-2-thione c822388  
777 C4H5NO 3-Methylisoxazole isox3m  
778 C4H5NO Isoxazole, 5-methyl- c5765446  
779 C4H5NS 4-Methylthiazole c693958  
780 C5H6S Thiophene, 2-methyl- c554143  
781 C5H6S Thiophene, 3-methyl- c616444  
782 C4H6O2 2,3-Butanedione c431038  
783 C4H6O2 2-Propenoic acid, methyl ester c96333  
784 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
785 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
786 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
787 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
788 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
789 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
790 C4H6OS Vinyl sulfoxide c1115157  
791 CH6N4S Carbonothioic dihydrazide thiacarb  
792 C2H6N2O2 (E)-Azodioxymethane c37765154  
793 C2H6N2O2 Dimethylnitroamine c4164287  
794 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
795 C2H6O3S Sulfurous acid, dimethyl ester c616422  
796 C4H7NO 2-Pyrrolidinone c616455  
797 C4H7NO Methacrylamide c79390  
798 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
799 HCONH2CN2H4 formamide aminomethanimine dimer d13  
800 CH3CH(CH3)ONO Isopropyl nitrite c541424  
801 CH3CH(NH2)COOH Alanine alanine  
802 CH3NHCH2COOH Sarcosine sarcosine  
803 NH2CH2CH2COOH β–alanine betaalanine  
804 NH2COOC2H5 Urethane urethane  
805 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
806 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
807 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
808 NH2CONHC2H5 Urea, ethyl- c625525  
809 C4H8O2 1,3-Dioxane dioxan13  
810 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
811 C4H8O2 1,4-Dioxane dioxan14  
812 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
813 C4H8OS s-Ethyl thioacetate c625605  
814 C3H8O3 1,2,3-Propanetriol glycerin  
815 C3H8O2S (Methylsulfonyl)ethane c594434  
816 C4H9NO Butanamide c541355  
817 C4H9NO Propanamide, 2-methyl- c563837  
818 C5H10O 2-Butanone, 3-methyl- c563804  
819 C5H10O 2H-Pyran, tetrahydro- c142687  
820 C5H10O 2-Pentanone mpk  
821 C5H10O Cyclopentanol c96413  
822 C5H10O Oxetane, 3,3-dimethyl- c6921353  
823 C5H10O Pentanal pal  
824 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
825 C5H10S 3-Ethylthio-1-propene c5296628  
826 C5H10S Cyclopentanethiol c1679078  
827 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
828 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
829 C4H10O2 1,1-Dimethoxyethane c534156  
830 C4H10O2 1,3-Butanediol budiol13  
831 C4H10O2 1,4-Butanediol budiol14  
832 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
833 C4H10OS Diethyl sulfoxide c70291  
834 C4H10S2 1,4-Butanedithiol budisl14  
835 C4H11NO Diethylhydroxylamine c3710847  
836 C5H12O 1-Butanol, 2-methyl- c137326  
837 C5H12O 1-Butanol, 3-methyl- c123513  
838 C5H12O 1-Pentanol pentanol1  
839 C5H12O 2-Butanol, 3-methyl- c598754  
840 C5H12O 2-Pentanol peol2  
841 C5H12O 3-Pentanol pentan3ol  
842 C5H12O Butane, 1-methoxy- meobu  
843 C5H12O Propane, 1-ethoxy- proet  
844 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
845 C5H12S 1-Butanethiol, 2-methyl- c1878188  
846 C5H12S 1-Butanethiol, 3-methyl- c541311  
847 C5H12S 1-Pentanethiol c110667  
848 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
849 C5H12S 2-Butanethiol, 2-methyl- c1679090  
850 C5H12S 2-Butanethiol, 3-methyl- c2084186  
851 C5H12S Butane, 1-(methylthio)- c628295  
852 C5H12S Ethyl propyl sulfide c4110503  
853 C5H12S Propane, 2-(ethylthio)- c5145993  
854 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
855 CF3CN Acetonitrile, trifluoro- cf3cn  
856 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
857 B2F4 Diboron tetrafluoride b2f4  
858 C2F4 Tetrafluoroethylene c2f4  
859 C2F4+ Tetrafluoroethylene cation c2f4+  
860 C2FCl3 fluorotrichloroethene c2fcl3  
861 C2Cl4 Tetrachloroethylene c2cl4  
862 AsF5 Arsenic pentafluoride asf5  
863 PCl5 Phosphorus pentachloride pcl5  
864 SbCl5 Antimony pentachloride sbcl5  
865 BrF5 bromine pentafluoride brf5  
866 ClF5 chlorinepentafluoride clf5  
867 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
868 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
869 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
870 C4H8Cl2 1,4-Dichlorobutane c110565  
871 C4H8Cl2 Butane, 1,2-dichloro- c616217  
872 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
873 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
874 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
875 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
876 C5H11Cl Pentane, 1-chloro- pencl1  
877 C6H5CH2 benzyl radical benzyl  
878 C6H5CH3 toluene toluene  
879 C7H8 cycloheptatriene cht  
880 C7H8 Norbornadiene norbor  
881 C7H8 Quadricyclane qucy  
882 C7H12 Norbornane nor  
883 C7H16 2-methylhexane 2mhex  
884 C7H16 3-methylhexane hex3m  
885 C7H16 heptane heptane  
886 C6H7N 2-Methylpyridine mp  
887 C6H5NH2 aniline aniline  
888 C6H13N 2-Methylpiperidine pip2m  
889 C6H13N cyclohexanamine cham  
890 N2O5 Dinitrogen pentoxide n2o5  
891 C4H2O3 Maleic Anhydride malan  
892 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
893 C6H5O phenoxy radical phenoxy  
894 C5H5NO 2(1H)-Pyridinone c72762006  
895 C5H5NO 2(3H)-Pyridinone c9000048  
896 C5H5NO 2(5H)-Pyridinone c9000037  
897 C5H5NO 2-Pyridinol c109104  
898 C5H5NO 3(2H)-Pyridinone c9000004  
899 C5H5NO 3(4H)-Pyridinone c9000026  
900 C5H5NO 3(6H)-Pyridinone c9000015  
901 C5H5NO 3-Pyridinol c109002  
902 C5H5NO 4(1H)-Pryidinone c9000060  
903 C5H5NO 4(3H)-Pryidinone c9000059  
904 C5H5NO 4-Pyridinol c626642  
905 C6H5OH phenol phenol  
906 C6H6O 2,4-Cyclohexadienone c24599573  
907 C6H5SH Benzenethiol phsh  
908 C4H8O2S Sulfolane sulfolane  
909 CH(C2H3)3 trivinyl methane tvm  
910 C6H10O cyclohexanone chexo  
911 C6H12O hexanal c6h12o  
912 CF3COCl trifluoroacetyl chloride cf3cocl  
913 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
914 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
915 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
916 CCl3CHCl2 pentachloroethane ccl3chcl2  
917 C6H5F Fluorobenzene bzf  
918 C6H5Cl chlorobenzene bzcl  
919 C6H5Br bromobenzene bzbr  
920 C6H5CCH phenylacetylene phac  
921 C6H5CHCH2 Styrene styrene  
922 C8H8 cyclooctatetraene cot  
923 C6H5CH2CH3 Ethylbenzene etbz  
924 CH3C6H4CH3 meta-xylene mxylene  
925 CH3C6H4CH3 paraxylene pxylene  
926 C8H18 Octane c8h18  
927 C6H5CN phenyl cyanide phcn  
928 C4O4-- squarate dianion c4o4--  
929 S8 Octasulfur s8  
930 C6H4O2 parabenzoquinone pbq  
931 C4H4N2O2 Uracil uracil  
932 C6H5OCH3 Anisole anisole  
933 C6H12O2 Methyl pivalate c598981  
934 C6H12O2 Hexanoic acid hexa  
935 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
936 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
937 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
938 C2F6 hexafluoroethane c2f6  
939 IF7 Iodine heptafluoride if7  
940 C6H4F2 metadifluorobenzene mdfb  
941 C6H4F2 orthodifluorobenzene odfb  
942 C8H7N Indole indole  
943 C6H5NO2 Nitrobenzene c6h5no2  
944 C6H5COOH benzoic acid benzo  
945 C10H16 adamantane adamantane  
946 C6N4- tetracyanoethylene anion tcne-  
947 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
948 C3F8 perfluoropropane c3f8  
949 Fe(CO)5 Iron pentacarbonyl ipc  
950 Fe(C5H5)2 ferrocene fecp2  
951 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
952 C12H8 Acenaphthylene acenaph  
953 C12H10 biphenyl biphenyl  
954 C6F6 hexafluorobenzene c6f6  
955 C14H10 Anthracene anth  
956 C14H10 Phenanthrene phenanthrene  
957 C18H12 Tetracene tetracene