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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 /STO-3G

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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 cation 2SKh
8 HeH+ Helium hydride cation 1ΣC∞v
9 He2+ helium diatomic cation 2ΣuD∞h
10 Li Lithium atom 2SKh
11 Li- Lithium atom anion 1SKh
12 Li+ Lithium atom cation 1SKh
13 Na Sodium atom 2SKh
14 Na+ Sodium atom cation 1SKh
15 K Potassium atom 2SKh
16 LiH Lithium Hydride 1ΣC∞v
17 LiH+ lithium hydride cation 2ΣC∞v
18 NaH sodium hydride 1ΣC∞v
19 NaH+ sodium hydride cation 2ΣC∞v
20 KH Potassium hydride 1ΣC∞v
21 KH+ Potassium hydrogen cation 2ΣC∞v
22 Be Beryllium atom 1SKh
23 Be+ Beryllium atom cation 2SKh
24 Mg Magnesium atom 1SKh
25 Mg+ Magnesium atom cation 2SKh
26 BeH beryllium monohydride 2ΣC∞v
27 MgH magnesium monohydride 2ΣC∞v
28 CaH Calcium monohydride 2ΣC∞v
29 CaH+ Calcium monohydride cation 2ΣC∞v
30 TiH Titanium monohydride 4ΦC∞v
31 ZnH+ Zinc, protonated   
32 BeH2 beryllium dihydride 1ΣgD∞h
33 BeH2+ Beryllium dihydride cation 2ΣC∞v
34 BeH2+ Beryllium dihydride cation 2ΣuD∞h
35 BeH2+ Beryllium dihydride cation   
36 MgH2 magnesium dihydride 1ΣgD∞h
37 B Boron atom 2PKh
38 B Boron atom 4PKh
39 B+ Boron atom cation 1SKh
40 Al Aluminum atom 2PKh
41 Al- Aluminum atom anion 3PKh
42 Al+ Aluminum atom cation 1SKh
43 Sc Scandium atom 2DKh
44 Sc+ Scandium cation 3DKh
45 Ga Gallium atom 2P 
46 Ga- Gallium atom anion 3POh
47 Ga+ Gallium atom cation 1S 
48 BH Boron monohydride 1ΣC∞v
49 BH Boron monohydride 3ΠC∞v
50 BH- boron monohydride anion 4ΣC∞v
51 ScH Scandium monohydride 1ΣC∞v
52 ScH+ Scandium monohydride cation 2ΣC∞v
53 GaH Gallium monohydride 1ΣC∞v
54 GaH+ Gallium monohydride cation 2ΣC∞v
55 BH2- boron dihydride anion 3B1C2v
56 BH2- boron dihydride anion 1A1C2v
57 BH2+ Boron dihydride cation 1ΣgD∞h
58 BH3 boron trihydride 1A1'D3h
59 BH3+ boron trihydride cation 2B2C2v
60 BH3+ boron trihydride cation  C2v
61 AlH3 aluminum trihydride 1A1'D3h
62 AlH3- aluminum trihydride anion  C3v
63 ScH3 Scandium trihydride 1A1'D3h
64 ScH3 Scandium trihydride 1A1C3v
65 GaH3 Gallium trihydride 1A1'D3h
66 BH4 borohydride 2B2C2v
67 BH4- borohydride anion 1A1Td
68 C Carbon atom 3P0Kh
69 C Carbon atom 3P1Kh
70 C- Carbon atom anion 2DKh
71 C+ Carbon atom cation 2PKh
72 Si Silicon atom 3PKh
73 Si Silicon atom 1SKh
74 Si- Silicon atom anion 4SKh
75 Si+ Silicon atom cation 2PKh
76 Ge Germanium atom 3PKh
77 Ge- Germanium anion 4SKh
78 Ge+ Germanium cation 2PKh
79 Sn Tin atom   
80 Sn+ Tin cation   
81 CH Methylidyne 2Π1/2C∞v
82 SiH Silylidyne 2ΠC∞v
83 SiH- silicon monohydride anion 3ΣC∞v
84 SiH+ silicon monohydride cation 1ΣC∞v
85 GeH germylidene 2ΠC∞v
86 GeH+ Germaniun monohyrdide cation 1ΣC∞v
87 CH2 Methylene 3B1C2v
88 CH2 Methylene 3ΣGD∞h
89 CH2 Methylene 1A1C2v
90 CH2- methylene anion 2B1C2v
91 CH2+ methylene cation 2A1C2v
92 CH2+ methylene cation 2ΠD∞h
93 SiH2 silicon dihydride 1A1C2v
94 SiH2 silicon dihydride 3B1C2v
95 GeH2 germylene 1A1C2v
96 GeH2- germylene anion 2B1C2v
97 CH3 Methyl radical 2A1D3h
98 CH3- methyl anion 1A1C3v
99 CH3+ methyl cation 1A1'D3h
100 SiH3 Silyl radical 2A1C3v
101 SiH3+ Silyl cation 1A1'D3h
102 GeH3 Germyl radical 2A1C3v
103 GeH3+ germyl cation 1A1'D3h
104 CD4 methane-d4 1A1Td
105 CH2D2 methane-d2 1A1C2v
106 CH3D methane-d 1A1C3v
107 CH4 Methane 1A1Td
108 CH4- Methane anion 2A1Td
109 CH4- Methane anion 2A1C3v
110 CHD3 methane-d3 1A1C3v
111 SiH2D2 silane-d2   
112 SiH4 Silane 1A1Td
113 GeH4 Germane 1A1Td
114 SnH4 Stannane   
115 SiH5+ Silane, protonated   
116 N Nitrogen atom 4SKh
117 N Nitrogen atom 2DKh
118 N+ Nitrogen atom cation 3PKh
119 P Phosphorus atom 4SKh
120 V Vanadium atom 4FKh
121 V+ Vanadium atom cation 5DKh
122 As Arsenic atomic 4SKh
123 As- Arsenic anion 3PKh
124 As+ Arsenic cation 3PKh
125 Sb Antimony atom   
126 PH phosphorus monohydride 3Σ-C∞v
127 AsH Arsenic monohydride 3ΣC∞v
128 AsH Arsenic monohydride 1ΣC∞v
129 AsH+ Arsenic monohydride cation 2ΠC∞v
130 SbH Antimony monohydride   
131 NH2 Amino radical 2B1C2v
132 NH2+ Amino cation 3B1C2v
133 NH2+ Amino cation 1A1C2v
134 AsH2+ Arsenic dihydride cation 1A1C2v
135 NH3 Ammonia 1A1C3v
136 NH3- Ammonia anion 2A1C3v
137 NH3+ ammonia cation 2A2"D3h
138 PH3 Phosphine 1A1C3v
139 PH3+ Phosphine cation 2A1C3v
140 AsH3 Arsine 1A1C3v
141 AsH3+ Arsine cation 2A1C3v
142 SbH3 Stibine   
143 AsH4+ Arsonium   
144 NH4 Ammonium radical   
145 NH4+ ammonium cation 1A1Td
146 PH4 Phosphoranyl radical   
147 PH4+ phosphonium cation   
148 O Oxygen atom 3SKh
149 O+ Oxygen atom cation 4SKh
150 S Sulfur atom 3PKh
151 S Sulfur atom   
152 S- Sulfur atom anion 2PKh
153 S+ Sulfur atom cation 4SKh
154 Se Selenium atom 3PKh
155 Se- Selenium atom anion 2PKh
156 Se+ Selenium atom cation 4SKh
157 Te Tellurium atom   
158 Te+ Tellurium atom cation   
159 OH Hydroxyl radical 2ΠC∞v
160 OH- hydroxide anion 1ΣC∞v
161 OH+ hydoxyl cation 3ΣC∞v
162 HS Mercapto radical 2ΠC∞v
163 HS- mercapto anion 1ΣC∞v
164 HS+ sulfur monohydride cation 3ΣC∞v
165 CrH Chromium hydride 6ΣC∞v
166 CrH+ Chromium hydride cation 5ΣC∞v
167 HSe Selenium monohydride 2ΠC∞v
168 HSe- selenium monohydride anion 1ΣC∞v
169 HSe+ selenium monohydride cation 3ΣC∞v
170 TeH Telluryl radical   
171 H2O Water 1A1C2v
172 H2O- water anion 2A1C2v
173 H2O- water anion 2A'Cs
174 H2O+ water cation 2B1C2v
175 HDO Water-d1 1A1C2v
176 H2S Hydrogen sulfide 1A1C2v
177 H2S- Hydrogen sulfide anion 2A'Cs
178 H2S+ Hydrogen sulfide cation 2B1C2v
179 H2Se Hydrogen selenide 1A1C2v
180 H2Se+ Hydrogen selenide cation 2B1C2v
181 H2Te Hydrogen Telluride   
182 H3O+ hydronium cation 1A1C3v
183 H3S+ Sulfonium cation 1A1C3v
184 H3Se+ Hydrogen Selenide, protonated 1A1C3v
185 F Fluorine atom 2PKh
186 F- Fluorine atom anion 1SKh
187 F+ Fluorine atom cation 3SKh
188 F+ Fluorine atom cation 1DKh
189 Cl Chlorine atom 2PKh
190 Cl- Chlorine atom anion 1SKh
191 Cl+ Chlorine atom cation 3PKh
192 Cl+ Chlorine atom cation 1DKh
193 Br Bromine atom 2PKh
194 Br- Bromine atom anion 1SKh
195 Br+ Bromine atom cation 3PKh
196 I- Iodine atom anion 1SKh
197 I+ Iodine atom cation 3PKh
198 HF Hydrogen fluoride 1ΣC∞v
199 HF- hydrogen fluoride anion 2ΣC∞v
200 HF+ hydrogen fluoride cation 2ΠC∞v
201 HCl Hydrogen chloride 1ΣC∞v
202 HCl- hydrogen chloride anion 2ΣC∞v
203 HCl+ hydrogen chloride cation 2ΠC∞v
204 HBr hydrogen bromide 1ΣC∞v
205 HBr- hydrogen bromide anion 2ΣC∞v
206 HBr+ hydrogen bromide cation 2ΠC∞v
207 H2Cl+ dihydrogen monochloride cation 1A1C2v
208 H2Br+ protonated hydrogen bromide 2A1C2v
209 Ne Neon atom 1SKh
210 Ne+ Neon atom cation 2PKh
211 Ar Argon atom 1SKh
212 Kr Krypton atom 1SKh
213 Kr+ Krypton cation 2PKh
214 Xe Xenon atom 1SKh
215 HeLi+ Helium Lithium cation   
216 NeH neon hydrogen 2ΣC∞v
217 ArH+ Argon hydride cation 1ΣC∞v
218 KrH+ Protonated Krypton 1ΣC∞v
219 XeH+ Xenon, protonated 1ΣC∞v
220 H2Ar H2 Ar dimer 1ΣC∞v
221 Li2 Lithium diatomic 1ΣgD∞v
222 NaLi lithium sodium 1ΣC∞v
223 LiK Lithium Potassium 1ΣC∞v
224 Na2 Sodium diatomic 1ΣgD∞h
225 Na2- sodium diatomic anion 2ΣuD∞h
226 Na2+ sodium diatomic cation 2ΣgD∞h
227 NaK Sodium Potassium 1ΣC∞v
228 NaK+ Sodium Potassium diatomic cation 1
229 K2 Potassium diatomic 1ΣgD∞h
230 LiBe Lithium Beryllium 2ΣC∞v
231 LiMg Lithium magnesium 2ΣC∞v
232 NaBe Sodium Beryllium 2ΣC∞v
233 NaMg Sodium Magnesium 2ΣC∞v
234 Be2 Beryllium diatomic 1ΣgD∞h
235 Be2 Beryllium diatomic 3ΠgD∞h
236 BeMg Beryllium Magnesium 1ΣC∞v
237 Mg2 Magnesium diatomic 1ΣgD∞h
238 Ca2 Calcium diatomic 1ΣGD∞h
239 LiB Lithium boride 3ΠC∞v
240 LiAl Lithium Aluminum   
241 NaAl Sodium aluminum 1ΣC∞v
242 BeB Beryllium monoboride 2ΠC∞v
243 B2 Boron diatomic 3ΣgD∞h
244 B2 Boron diatomic 1ΣgD∞h
245 B2 Boron diatomic 5ΣuD∞h
246 B2+ Boron diatomic cation 2ΠD∞h
247 BAl Boron Aluminum 3ΣC∞v
248 BGa Boron Gallium 3ΣC∞v
249 AlGa Aluminum Gallium 3ΣC∞v
250 AlGa Aluminum Gallium 1ΣC∞v
251 Ga2 Gallium diatomic 3Piu 
252 HBBH Diborane(2) 3ΣGD∞h
253 LiBH4 Lithium borohydride 1A1C3v
254 B2H4 Diborane(4) D2d 1A1D2d
255 HBHHBH Diborane(4) C2V 1A1C2v
256 B2H6 Diborane 1AgD2h
257 B2H6+ Diborane cation   
258 Al2H6 dialane 1AGD2h
259 Ga2H6 digallane 1AGD2h
260 LiC Lithium Carbide 4ΣC∞v
261 BeC Beryllium Carbide 3Σ-C∞v
262 BeC Beryllium Carbide   
263 CaC Calcium monocarbide   
264 BC boron monocarbide 4Σ-C∞v
265 AlC Aluminum carbide 4ΣC∞v
266 BSi Boron silicide 4ΣC∞v
267 BSi Boron silicide 2ΣC∞v
268 C2 Carbon diatomic 1Σg+D∞h
269 C2 Carbon diatomic 3Σg- 
270 C2+ carbon diatomic cation 4ΣgD∞h
271 SiC silicon monocarbide 3ΣC∞v
272 SiC silicon monocarbide 1ΣC∞v
273 GeC Germanium monocarbide 1ΣC∞v
274 GeC Germanium monocarbide   
275 SiGe Silicon Germanium   
276 Ge2 Germanium diatomic 3ΣgD∞h
277 Ge2 Germanium diatomic 1ΣGD∞h
278 C2H Ethynyl radical 2ΣC∞v
279 C2H- Ethynyl anion 1ΣC∞v
280 C2H2 Acetylene 1ΣgD∞h
281 C2H2+ acetylene cation 2ΠuD∞h
282 C2H2+ acetylene cation   
283 CCH2 vinylidene 3B2C2v
284 H2CC- vinylidene anion   
285 HCCH- acetylene anion   
286 HCCH- acetylene anion   
287 Si2H2 disilyne   
288 Si2H2 disilyne   
289 Si2H2 disilyne   
290 Si2H2 disilyne   
291 CH3Li methyl lithium 1A1C3v
292 CH2BH methyleneborane 1A1C2v
293 C2H3 vinyl 2A'Cs
294 C2H3- vinyl anion 1A'Cs
295 C2H3+ vinyl cation 1A1C2V bridging H
296 C2H3+ vinyl cation 1A1C2V HCCH2
297 C2H4 Ethylene 1AgD2h
298 C2H4- Ethylene anion 2AgC2h
299 C2H4+ Ethylene cation 2B3D2
300 Si2H4 Disilene   
301 Si2H4 Disilene   
302 Si2H4 Disilene   
303 CH3BH2 methylborane 1A'Cs
304 C2H5 Ethyl radical 2A'Cs
305 C2H5- Ethyl anion 1A'Cs
306 C2H6 Ethane 1A1gD3d
307 C2H6 Ethane 1A1'D3h
308 C2H6+ ethane cation 2BgC2h
309 C2H6+ ethane cation 2AgCi
310 Si2H6 disilane 1EuD3d
311 GeH3CH3 methyl germane 1A1C3v
312 C2H7+ Ethane, protonated 1AC2
313 LiN Lithium Nitride 3ΣC∞v
314 LiP Lithium monophosphide   
315 LiP Lithium monophosphide   
316 BeN Beryllium mononitride 4ΣC∞v
317 BeN Beryllium mononitride 2ΠC∞v
318 BeN+ Beryllium mononitride cation 3ΣC∞v
319 BeN+ Beryllium mononitride cation 1ΣC∞v
320 MgN Magnesium Nitride   
321 MgN Magnesium Nitride   
322 BP Boron monophosphide 3ΠC∞v
323 BP Boron monophosphide 1ΣC∞v
324 AlP Aluminum monophosphide 3ΣC∞v
325 AlP Aluminum monophosphide 3ΠC∞v
326 AlP Aluminum monophosphide 1ΣC∞v
327 GaN Gallium mononitride 3ΠC∞v
328 GaN Gallium mononitride 1ΣC∞v
329 GaP Gallium monophosphide 3ΣC∞v
330 GaP Gallium monophosphide 1ΣC∞v
331 GaAs Gallium arsenide 3Π 
332 GaAs Gallium arsenide 1Σ 
333 BN boron nitride 3ΠC∞v
334 BN boron nitride 1ΣC∞v
335 CN Cyano radical 2ΣC∞v
336 CN- cyanide anion 1ΣC∞v
337 SiP Silicon monophosphide 2ΠC∞v
338 N2 Nitrogen diatomic 1ΣgD∞h
339 N2 Nitrogen diatomic   
340 N2- nitrogen diatomic anion 2ΠgD∞h
341 N2+ diatomic nitrogen cation 2ΣgD∞h
342 PN Phosphorus mononitride 1ΣC∞v
343 P2 Phosphorus diatomic 1ΣgD∞h
344 AsN Arsenic mononitride 1ΣC∞v
345 AsP Arsenic monophosphide 1ΣC∞v
346 HCN Hydrogen cyanide 1ΣC∞v
347 HCN+ hydrogen cyanide cation 2ΠC∞v
348 HNC+ hydrogen isocyanide cation   
349 HCP+ Phosphaethyne cation   
350 NNH+ Dinitrogen monohydride cation 1ΣC∞v
351 LiNH2 lithium amide   
352 HBNH Boranimine 1ΣC∞v
353 CNH2 Aminomethylidyne radical 2B2C2v
354 H2CN Dihydrogen cyanide radical 2B2C2v
355 HCNH methyleneazane 2A'CS cis
356 HCNH methyleneazane 2A'CS trans
357 H2NN Isodiazene   
358 N2H2 (E)-diazene 1AgC2h
359 N2H2 (Z)-Diazene 1A1C2v
360 N2H2+ trans-diazene cation 2AGC2h
361 CH2NH Methanimine 1A'Cs
362 CH2NH+ Methanimine cation   
363 CHNH2 aminomethylene   
364 CHNH2+ Aminocarbene cation   
365 CH2PH Phosphaethene 1A'Cs
366 BH2NH2 Boranamine   
367 CH2NH2+ methyleneamine cation 1A1C2v
368 N2H4 Hydrazine 1AC2
369 N2H4+ hydrazine cation 2AGC2h
370 CH3NH2 methyl amine 1A'Cs
371 CH3NH2+ methyl amine cation 2A'Cs
372 SiH3NH2 Silane, amino   
373 N2H5+ protonated hydrazine 1A'Cs
374 BH3PH3 borane phosphine   
375 BH3NH3 borane ammonia 1A1C3v
376 CH3NH3 methyl ammonium radical 2A1C3v
377 CH3PH3+ methyl phosphine, protonated 1A1C3v
378 NH3NH3 Ammonia Dimer 1AgC2h
379 NH3NH3 Ammonia Dimer 1A'Cs
380 N2H7+ ammonia ammonium dimer   
381 LiO lithium oxide 2ΣC∞v
382 LiS Lithium monosulfide 2ΠC∞v
383 LiS+ Lithium sulfide cation 3ΣC∞v
384 NaO sodium monoxide 2ΣC∞v
385 KO Potassium monoxide 2ΣC∞v
386 KO+ Potassium monoxide cation 3ΣC∞v
387 NaS Sodium sulfide 2ΠC∞v
388 LiSe Lithium monoselenide   
389 BeO beryllium oxide 1ΣC∞v
390 BeO+ Beryllium monoxide cation 2ΠC∞v
391 CaO Calcium monoxide 1ΣC∞v
392 CaS Calcium sulfide 1ΣC∞v
393 BO boron monoxide 2ΣC∞v
394 ScO Scandium monoxide 2ΣC∞v
395 GaO Gallium monoxide 2ΣC∞v
396 GaS Gallium monosulfide   
397 CO Carbon monoxide 1ΣC∞v
398 CO Carbon monoxide 3ΠC∞v
399 CO- carbon monoxide anion 2ΠC∞v
400 CO+ carbon monoxide cation 2ΣC∞v
401 SiO Silicon monoxide 1ΣC∞v
402 SiS silicon monosulfide 1ΣC∞v
403 TiO Titanium monoxide 3ΔC∞v
404 CSe Carbon monoselenide 1ΣC∞v
405 GeO Germanium monoxide 1ΣC∞v
406 GeO+ Germanium monoxide cation 2ΣC∞v
407 GeS Germanium monosulfide 1ΣC∞v
408 SiSe Silicon Monoselenide   
409 SiSe+ Silicon Monoselenide cation   
410 GeSe Germanium monoselenide   
411 NO Nitric oxide 2ΠC∞v
412 NO- nitric oxide anion 3ΣC∞v
413 NO+ nitric oxide cation 1ΣC∞v
414 NS Mononitrogen monosulfide 2ΠC∞v
415 NS- nitrogen sulfide anion 3ΣC∞v
416 PO Phosphorus monoxide 2ΠC∞v
417 PS phosphorus sulfide 2ΣC∞v
418 VO Vanadium monoxide 4Σ- 
419 NSe Nitrogen monoselenide 2ΠC∞v
420 AsS Arsenic monosulfide 2ΠC∞v
421 PSe Phosphorus monoselenide 2ΠC∞v
422 AsSe Arsenic monoselenide 2ΠC∞v
423 O2 Oxygen diatomic 3ΣgD∞h
424 O2 Oxygen diatomic 1ΔgD∞h
425 O2- oxygen diatomic anion 2ΠD∞h
426 O2-- dioxygen dianion   
427 O2+ diatomic oxygen cation 2ΠgD∞h
428 SO Sulfur monoxide 3ΣC∞v
429 SO Sulfur monoxide 1ΣC∞v
430 SO+ sulfur monoxide cation 2ΠC∞v
431 S2 Sulfur diatomic 3ΣgD∞h
432 SeO Selenium monoxide 3ΣC∞v
433 TeO Tellurium monoxide   
434 Se2 Selenium diatomic 3ΣgD∞h
435 Te2 Tellurium diatomic   
436 LiOH lithium hydroxide 1ΣC∞v
437 KOH Potassium hydroxide 1ΣC∞v
438 BeOH beryllium monohydroxide 2A'Cs
439 BeOH beryllium monohydroxide 2ΣC∞v
440 HBO Boron hydride oxide 1ΣC∞v
441 HBS hydrogen boron sulfide 1ΣC∞v
442 COH Hydroxymethylidyne   
443 COH+ Carbon Monoxide, protonated 1ΣC∞v
444 HCO Formyl radical 2A'Cs
445 HCO- formyl anion 1A'Cs
446 HCO+ Formyl cation 1ΣC∞v
447 HNO Nitrosyl hydride 1A'Cs
448 HNO+ Nitrosyl hydride cation 2A'Cs
449 NOH Hydroxyimidogen 3A"Cs
450 NOH+ O-protonated nitric oxide 2A'Cs
451 HNS- Sulfur imide anion 2ACs
452 HO2 Hydroperoxy radical 2A"Cs
453 HO2+ Hydroperoxy cation 3A"Cs
454 HSO+ Sulfur Monoxide, S-protonated   
455 SOH Sulfur Hydroxide   
456 SOH+ Sulfur Monoxide, protonated   
457 HS2 Thiosulfeno radical 2A"Cs
458 H2CO Formaldehyde 1A1C2v
459 H2CO- formaldehyde anion 2A'Cs
460 H2CO- formaldehyde anion   
461 H2CO+ formaldehyde cation 2B2C2v
462 HOCH hydroxycarbene 1A'CS trans
463 HOCH hydroxycarbene 1A'CS cis
464 H2CS Thioformaldehyde 1A1C2v
465 H2CS- thioformaldehyde anion   
466 H2CS- thioformaldehyde anion   
467 H2CS+ thioformaldehyde cation 2B2C2v
468 H2CSe Selenoformaldehyde   
469 H2NO nitroxide 2B1C2v
470 H2NO nitroxide 2A'Cs
471 H2O2 Hydrogen peroxide 1AC2
472 H2O2 Hydrogen peroxide 1AgC2h
473 H2O2+ Hydrogen peroxide cation 2BgC2h
474 H2O2+ Hydrogen peroxide cation 2A1C2v
475 H2OO water oxide   
476 HOSH hydrogen thioperoxide   
477 H2S2 Disulfane 1AC2
478 H2S2+ hydrogen disulfide cation 2BgC2h
479 H2Se2 hydrogen diselenide   
480 CH2OH Hydroxymethyl radical 2AC1
481 CH2OH+ hydroxymethyl cation 1A'Cs
482 CH3O- methoxy anion 1A1C3v
483 CH3O+ Methoxy cation 3A1C3v
484 H2CSH+ Thioformaldehyde, protonated 1A'Cs
485 NH2OH hydroxylamine 1A'Cs
486 NH2OH+ Hydroxylamine cation   
487 NH3O Ammonia Oxide 1A1C3v
488 H2POH Phosphinous acid 1A1'CS trans
489 H2POH Phosphinous acid 1A1'CS cis
490 H3PO Phosphine oxide 1A1C3v
491 NH2SH Thiohydroxylamine   
492 NH2SH Thiohydroxylamine   
493 NH3S sulfidoazane   
494 H3O2+ hydrogen peroxide, protonated 1A'Cs
495 CH3OH Methyl alcohol 1A'Cs
496 CH3OH- Methyl alcohol anion 2A'Cs
497 CH3OH- Methyl alcohol anion 2A'CS eclipsed
498 CH3OH+ Methyl alcohol cation 2A"Cs
499 CH3OH+ Methyl alcohol cation 2AC1
500 CH3SH Methanethiol 1A'Cs
501 CH3SH+ Methanethiol cation 2A"Cs
502 SiH3OH silanol   
503 NH2OH2+ protonated hydroxylamine   
504 NH3OH+ N-protonated hydroxylamine   
505 H2OH2O water dimer 1A'Cs
506 CH3OH2+ Methanol, protonated 1A'Cs
507 CH3SH2+ protonated methylsulfide 1A'Cs
508 H5O2+ Dihydroxonium ion 1AC2
509 LiF lithium fluoride 1ΣC∞v
510 LiCl lithium chloride 1ΣC∞v
511 NaF sodium fluoride 1ΣC∞v
512 NaF+ sodium fluoride cation 2ΣC∞v
513 NaCl Sodium Chloride 1ΣC∞v
514 LiBr Lithium Bromide 1ΣC∞v
515 LiI Lithium Iodide   
516 NaI Sodium Iodide   
517 LiF+ lithium fluoride cation 2ΠC∞v
518 BeF- Beryllium monofluoride anion 1ΣC∞v
519 MgF+ magnesium fluoride cation 1ΣC∞v
520 TiCl Titanium Monochloride 4ΣC∞v
521 ZnF Zinc monofluoride 2ΣC∞v
522 CaBr Calcium monobromide   
523 BF Boron monofluoride 1ΣC∞v
524 AlF Aluminum monofluoride 1Σ+C∞v
525 AlCl Aluminum monochloride 1ΣC∞v
526 ScF Scandium monofluoride 1ΣC∞v
527 BBr Boron monobromide 1ΣC∞v
528 GaF Gallium monofluoride 1ΣC∞v
529 GaF+ Gallium monofluoride cation 2ΣC∞v
530 AlBr Aluminum monobromide   
531 GaCl Gallium monochloride 1ΣGC∞v
532 GaCl+ Gallium monochloride cation 2ΣC∞v
533 AlI Aluminum monoiodide   
534 GaBr Gallium monobromide   
535 CF Fluoromethylidyne 2ΠC∞v
536 SiF silicon monofluoride 2ΠC∞v
537 SiF- silicon monofluoride anion 3ΣC∞v
538 SiF+ silicon monofluoride cation 1ΣC∞v
539 SiCl Clorosilylidyne 2ΠC∞v
540 CBr Carbon monobromide 2ΠC∞v
541 GeF Germanium monofluoride 2ΠC∞v
542 GeF+ Germanium monofluoride cation 1ΣC∞v
543 GeCl Germanium monochloride 2ΠC∞v
544 GeCl+ Germanium monochloride cation   
545 SiBr Silicon monobromide 2ΠC∞v
546 SiBr+ Silicon monobromide cation   
547 NCl nitrogen monochloride 3ΣC∞v
548 AsF Arsenic monofluoride 3ΣC∞v
549 AsF Arsenic monofluoride 1ΔC∞v
550 NBr nitrogen monobromide 3Σ-C∞v
551 AsCl Arsenic monochloride 3ΣC∞v
552 PBr Phosphorus monobromide   
553 FO Oxygen monofluoride 2ΠC∞v
554 ClO Monochlorine monoxide 2ΠC∞v
555 ClO+ chlorine monoxide cation 3ΣC∞v
556 SF Monosulfur monofluoride 2ΠC∞v
557 SF+ sulfur monofluoride cation 3ΣC∞v
558 SCl sulfur monochloride 2ΠC∞v
559 SCl+ sulfur monochloride cation 3ΣgC∞v
560 BrO Bromine monoxide 2ΠC∞v
561 BrO- Bromine monoxide anion 1ΣC∞v
562 BrO+ Bromine monoxide cation   
563 SeF Selenium monofluoride 2ΠC∞v
564 SBr Sulfur monobromide radical   
565 SBr+ Sulfur monobromide cation   
566 SeCl Selenium monochloride 2ΠC∞v
567 IO Iodine monoxide   
568 SeBr Selenium monobromide   
569 BrCl Bromine monochloride 1ΣC∞v
570 F2 Fluorine diatomic 1ΣgD∞h
571 F2- flourine diatomic anion 2ΣuD∞h
572 F2+ flourine diatomic cation 2ΠgD∞h
573 ClF Chlorine monofluoride 1Σ+C∞v
574 ClF+ clorine monofluoride cation 2ΠC∞v
575 Cl2 Chlorine diatomic 1ΣgD∞h
576 Cl2- chlorine diatomic anion 2ΣuD∞h
577 Cl2+ chlorine diatomic cation 2ΠgD∞h
578 BrF Bromine monofluoride 1ΣC∞v
579 Br2 Bromine diatomic 1ΣgD∞h
580 Br2- bromine diatomic anion 2ΣuD∞h
581 Br2+ bromine diatomic cation 2ΠgD∞h
582 I2+ Iodine diatomic cation 2ΠgD∞v
583 HCF Fluoromethylene 1A'Cs
584 HCF Fluoromethylene 3A"Cs
585 HCCl Chloromethylene 1A'Cs
586 HCCl Chloromethylene 3A"Cs
587 HSiF fluorosilylene   
588 HSiCl Chlorosilylene   
589 HSiBr monobromosilylene   
590 CHBr bromomethylene 1A'Cs
591 CHBr bromomethylene 3A"Cs
592 HOF Hypofluorous acid 1A'Cs
593 HOCl hypochlorous acid 1A'Cs
594 HOCl+ hypochlorous acid cation   
595 HOBr Hypobromous acid 1A'Cs
596 HOBr+ Hypobromous acid cation 2A"Cs
597 HOI Hypoiodous acid   
598 F2H+ Fluorine, protonated 1A'Cs
599 FHF- Hydrogen difluoride anion 1ΣgD∞h
600 ClFH+ Chlorine fluoride, F-protonated   
601 FClH+ Chlorine fluoride, Cl-protonated   
602 Cl2H+ Chlorine, protonated 1A'Cs
603 CH2Br bromomethyl radical 2A'Cs
604 CH2Br bromomethyl radical   
605 CH2F fluoromethyl radical 2ACs
606 CH2F+ fluoromethyl cation   
607 CH2Cl+ chloromethyl cation   
608 CH2Cl chloromethyl radical 2A'Cs
609 CH2Cl chloromethyl radical 2B1C2v
610 NH2Cl chloramine 1A'Cs
611 CH3F+ methyl fluoride cation   
612 CD3F methylfluoride-d3 1A1C3v
613 CH3F Methyl fluoride 1A1C3v
614 CD3Cl methyl chloride d3 1A1C3v
615 CH3Cl Methyl chloride 1A1C3v
616 CH3Cl+ Methyl chloride cation   
617 SiH3F monofluorosilane 1A1C3v
618 SiH3Cl chlorosilane 1A1C1
619 CH3Br methyl bromide 1A1C3v
620 GeH3F monofluorogermane   
621 GeH3Cl monochlorogermane   
622 SiH3Br bromosilane 1A1C3v
623 SiH3I Silyl Iodide   
624 NH3Cl+ protonated monochloroammonia   
625 CH3ClH+ methyl chloride, protonated   
626 NH4Cl Ammonium chloride   
627 LiNe+ Lithium Neon cation   
628 Ne2 Neon diatomic 1ΣgD∞h
629 Ne2+ Neon diatomic cation 2ΣuD∞h
630 Ar2 Argon diatomic 1SgD∞h
631 Ar2+ Argon diatomic cation 2ΣuD∞h
632 Li3 Lithium trimer 2B2C2v
633 Li3+ Lithium trimer cation 1A1'D3h
634 C3 carbon trimer 1ΣgD∞h
635 C3 carbon trimer 1A1C2v
636 SiC2 Silicon dicarbide   
637 C3H3 cyclopropenyl radical 2A'Cs
638 C3H4 cyclopropene 1A1C2v
639 CH2CCH2 allene 1A1D2d
640 CH3CCH propyne 1A'C3v
641 C3H5 Allyl radical 2A2C2v
642 C3H5 Allyl radical 2A"Cs
643 C3H5+ Allyl cation 1A1C2v
644 CH3CHCH 1-propenyl radical 2A'Cs
645 C3H6 Cyclopropane 1A1'D3h
646 CH2CHCH3 Propene 1A'Cs
647 C3H7 n-Propyl radical 2A"C1
648 C3H7+ cyclopropane, protonated   
649 CH3CHCH3 Isopropyl radical 2AC2
650 CH3CHCH3+ Isopropyl cation 1AC2
651 C3H8 Propane 1A1C2v
652 Si3H8 trisilane   
653 LiCN lithium cyanide 1ΣC*V LiCN
654 LiCN lithium cyanide 1A'Cs
655 LiCN lithium cyanide 1ΣC*V LiNC
656 NaCN Sodium Cyanide 1ΣC∞v
657 NaCN Sodium Cyanide 1ACs
658 NaCN Sodium Cyanide 1ΣC∞v
659 KCN Potassium cyanide 1ΣC∞v
660 KCN Potassium cyanide 1ΣC∞v
661 KCN Potassium cyanide 1A'Cs
662 ZnCN Zinc monocyanide 2ΣC∞v
663 ZnNC Zinc isocyanide 2ΣC∞v
664 AlCN Aluminum monocyanide   
665 AlNC Aluminum isocyanide   
666 CN2 3H-Diazirin-3-ylidene 1A1C2v
667 CNN Diazocarbene   
668 NCN Cyanoimidogen 3ΣgD∞h
669 NCN Cyanoimidogen 1ΣgD∞h
670 N3 azide radical 2ΠgD∞h
671 N3+ azide cation 3ΣgD∞h
672 N3+ azide cation 3ΣC∞v
673 HCCN cyanomethylene 3A"Cs
674 HCCN cyanomethylene 3ΣC∞v
675 HCCN cyanomethylene   
676 HN3 hydrogen azide 1A'Cs
677 HN3+ Hydrazoic acid cation   
678 HNCNH diiminomethane 1AC2
679 NH2CN cyanamide 1A1C2v
680 HNNNH+ 1,2-Triazadienium   
681 NH2NN+ hydrazoic acid, protonated   
682 CH3CN Acetonitrile 1A1C3v
683 CH3CN- acetonitrile anion 2EC3v
684 CH3CN- acetonitrile anion 2A'Cs
685 CH3CN+ Acetonitrile cation 2A"Cs
686 CHNCH2 2H-Azirine   
687 CHNHCH 1H-Azirine   
688 H2CCNH Ethenimine   
689 H2CNCH methyleneaminomethylene   
690 HCCNH2 Ethynamine   
691 HCNCH2+ 2H-Azirine cation   
692 HNCNH2+ diiminomethane, protonated 1A'Cs
693 NCNH3+ Cyanamide, protonated 1A1C3v
694 NH2CNH+ cyanamide, cn protonated   
695 NH3CN+ cyanamide, amine protonated   
696 CH2CHNH vinylazine 2A"CS cis
697 CH2CHNH vinylazine 2A"CS trans
698 CH3CHN methylmethaniminyl radical 2A'Cs
699 CH3CHNH ethanimine 1A'CS NH down
700 C2H5NH+ Protonated Aziridine 1A1C2v
701 C2H6N+ aziridine, protonated 1A1C2v
702 NH2CH2NH2 diaminomethane 1A1C2v
703 CH3CH2NH2 Ethylamine   
704 CH3PHCH3 dimethylphosphine 1A'Cs
705 (CH3)2NH2+ dimethylammonium cation 1A1C2v
706 CH3CH2NH3+ ethylamine, protonated 1A'Cs
707 Li2O dilithium oxide 1ΣgD∞h
708 Li2O+ dilithium oxide cation 2ΠD∞h
709 Li2S dilithium sulfide 1ΣGD∞h
710 Li2S dilithium sulfide 1A1C2v
711 Na2O disodium monoxide 1ΣgLinear
712 Na2O disodium monoxide 1A1C2v
713 Na2S Sodium sulfide   
714 Na2S Sodium sulfide   
715 LiO2 Lithium dioxide   
716 NaO2 Sodium superoxide   
717 CCO Dicarbon monoxide 3ΣC∞v
718 CCO Dicarbon monoxide 1ΠC∞v
719 NCO isocyanato radical 2ΠC∞v
720 N2O Nitrous oxide 1ΣC∞v
721 N2O- Nitrous oxide anion 2A'Cs
722 NNS Nitrogen sulfide 1ΣC∞v
723 PPO Phosphorus oxide phosphide 1ΣC∞v
724 CO2 Carbon dioxide 1ΣgD∞h
725 CO2+ Carbon dioxide cation 2ΠC∞v
726 OCS Carbonyl sulfide 1ΣC∞v
727 CS2 Carbon disulfide 1ΣgD∞h
728 CS2- Carbon disulfide anion 2A1C2v
729 TiO2 Titanium dioxide 1A1C2v
730 SiS2 Silicon disulfide 1ΣGD∞h
731 GeO2 Germanium dioxide 1ΣgD∞h
732 OCSe Carbonyl selenide 1ΣC∞v
733 SCSe Carbon sulfide selenide   
734 GeS2 Germanium disulfide 1ΣGD∞h
735 CSe2 Carbon diselenide 1A1D∞h
736 SCTe Carbon sulfide Telluride   
737 NO2 Nitrogen dioxide 2A1C2v
738 NO2+ Nitrogen dioxide cation 1ΣGD∞h
739 NSO sulfinyl amidogen   
740 SNO Nitrogen oxide sulfide   
741 AsO2 Aresenic dioxide 2A1C2v
742 O3 Ozone 1A1Cs
743 SO2 Sulfur dioxide 1A1C2v
744 SSO Disulfur monoxide 1A'Cs
745 S3 Sulfur trimer 1A1C2v
746 S3 Sulfur trimer   
747 S3- Sulfur trimer anion 2B1C2v
748 S3+ Sulfur trimer cation 2B2C2v
749 SeO2 Selenium dioxide 1A1C2v
750 SeO2+ Selenium dioxide cation 2A1C2v
751 TeO2 Tellurium Dioxide   
752 HCCO ketenyl radical 2ΠC∞v
753 HCCO ketenyl radical 2A"Cs
754 HCNO fulminic acid 1ΣC∞v
755 HCNO fulminic acid 1A'Cs
756 HNCS Isothiocyanic acid   
757 HSCN thiocyanic acid 1A'Cs
758 HNNO+ Nitrous oxide, N-protonated 1A'Cs
759 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
760 HCOO formate neutral radical 2A'Cs
761 HOCO Hydrocarboxyl radical 1A'cis
762 HOCO Hydrocarboxyl radical 1A'trans
763 O3H+ protonated ozone 1A'Cs
764 O3H+ protonated ozone   
765 SO2H+ protonated sulfur dioxide 1A'Cs
766 C2H2O Oxirene 1A1C2v
767 CH2CO Ketene 1A1C2v
768 CH2CS Thioketene   
769 Be(OH)2 Beryllium hydroxide   
770 Be(OH)2 Beryllium hydroxide   
771 Be(OH)2 Beryllium hydroxide   
772 Mg(OH)2 Magnesium dihydroxide 1AC2
773 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
774 NH2NO Nitrosamide 1AC1
775 H2COO Dioxymethyl radical 2A'Cs
776 H2COO+ dioxymethyl cation 2A'Cs
777 HCOOH Formic acid 1A'Cs
778 HCOOH Formic acid   
779 H2O3 Hydrogen trioxide 1AC2
780 HSSSH trisulfane 1AC2
781 HSSSH trisulfane 1A'Cs
782 NaOCH3 Sodium methoxide 1A1C3v
783 CH2BOH hydroxy(methylene)borane 1A'Cs
784 BH3CO Borane carbonyl 1A1C3v
785 CH3BO Borane, methyloxo- 1A1C3v
786 CH2COH+ ketene, protonated   
787 CH2NOH formaldoxime 1A'Cs
788 CH3NO nitrosomethane 1A'Cs
789 CHONH2 formamide 1A'Planar
790 CHONH2 formamide 1ANon-Planar
791 CNOH3 1,2-oxaziridine 1AC1
792 HOCHNH hydroxymethylimine 1A'CS H all up
793 HOCHNH hydroxymethylimine 1A'CS OH down
794 HOCHNH hydroxymethylimine 1A'CS CH up
795 CHSNH2 thioformamide   
796 NHCHSH Methanimidothioic acid   
797 C2H4O Ethylene oxide 1A1C2v
798 C2H4O+ ethylene oxide cation   
799 CH3CHO Acetaldehyde 1A'Cs
800 CH3CHO+ acetaldehyde cation   
801 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
802 C2H4S Thiirane 1A1C2v
803 CH2CHSH Ethenethiol   
804 CH3CHS Thioacetaldehyde 1A'C1
805 H2CONH2+ protonated formamide 1A'Cs
806 NH2CHOH+ Formamide, O-protonated   
807 CH2(OH)2 methanediol 1AC2
808 CH3SSH Hydrogen methyl disulfide   
809 HSCH2SH Methanedithiol   
810 C2H4OH+ ethylene oxide, protonated 1A'Cs
811 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
812 CH2CH2OH 2-hydroxy ethyl radical 2AC1
813 CH3CH2O Ethoxy radical 2A'Cs
814 CH3CHOH 1-hydroxy-ethyl radical 2AC1
815 CH3CHOH+ acetaldehyde, protonated 1A'Cs
816 CH3OCH2 methoxymethyl radical 2AC1
817 NH2CH2OH aminomethanol   
818 CH3CH2OH Ethanol 1A'Cs
819 CH3OCH3 Dimethyl ether 1A1C2v
820 CH3CH2SH ethanethiol 1A'Cs
821 CH3CH2SH ethanethiol 1AC1
822 CH3SCH3 Dimethyl sulfide 1A1C2v
823 CH3SCH3+ dimethyl sulfide cation   
824 CH3SeCH3 dimethylselenide 1A1C2v
825 CuF2 Copper difluoride 2ΠgD∞h
826 CNF iso cyanogen fluoride 1ΣC∞v
827 BrCN Cyanogen bromide 1ΣC∞v
828 ICN Cyanogen iodide 1ΣC∞v
829 FBO Boron monofluoride monoxide   
830 BeF2 Beryllium fluoride 1ΣgD∞h
831 MgF2 Magnesium fluoride 1ΣgD∞h
832 BeCl2 Beryllium chloride 1ΣgD∞h
833 CaCl2 Calcium Chloride 1ΣgD∞h
834 BeBr2 Beryllium bromide   
835 CaBr2 Calcium dibromide   
836 FCO Carbonyl fluoride 2A'Cs
837 FCO+ Carbonyl fluoride cation 1ΣC∞v
838 ClCO carbonyl monochloride 2A'Cs
839 BF2 Boron difluoride radical 2A1C2v
840 FNO Nitrosyl fluoride 1A'Cs
841 ClNO Nitrosyl chloride 1A'Cs
842 FNS Thionitrosyl fluoride 1A'Cs
843 FSN Thiazyl fluoride 1A'Cs
844 OPCl Phosphorus oxychloride   
845 INO Nitrosyl iodide 1A'Cs
846 CF2 Difluoromethylene 1A1D∞h
847 CFCl chlorofluoromethylene 1A'Cs
848 SiF2 Silicon difluoride 1A1C2v
849 SiF2 Silicon difluoride 3B1C2v
850 SiF2+ Silicon difluoride cation 2A1C2v
851 GeF2 Germanium difluoride 1A1C2v
852 GeCl2 Germanium dichloride 1A1C2v
853 CBr2 dibromomethylene 1A1C2v
854 CBr2 dibromomethylene 3B1C2v
855 FOO+ Fluorine dioxide cation   
856 OClO Chlorine dioxide 2B1D∞h
857 OClO- Chlorine dioxide anion 1A'Cs
858 ClSO Sulfur chloride oxide 2A"Cs
859 BrOO Bromine dioxide   
860 OBrO Bromine dioxide radical 2B1C2v
861 PF2 Phosphorus difluoride   
862 PF2+ Phosphorus difluoride cation   
863 FClO chlorosyl fluoride 1A'Cs
864 ClOF Chlorine hypofluorite 1A'Cs
865 SF2 sulfur difluoride 1A1C2v
866 SF2- sulfur difluoride anion 2A'Cs
867 SF2- sulfur difluoride anion 2ΠD∞h
868 SCl2 Sulfur dichloride 1A1C2v
869 SeF2 Selenium difluoride   
870 SeCl2 Selenium Dichloride   
871 SBr2 Sulfur dibromide   
872 SeBr2 Selenium dibromide   
873 F3- trifluoride anion 1ΣgD∞h
874 Cl3- trichloride anion 1ΣgD∞h
875 Br3- tribromide anion   
876 I3- triiodide   
877 SFCl Sulfur chloride fluoride   
878 HCCF Fluoroacetylene 1ΣC∞v
879 HCCCl Chloroacetylene 1ΣC∞v
880 HCCBr bromoacetylene 1ΣC∞v
881 HFCO+ formyl fluoride cation 2A'Cs
882 CHCl2 dichloromethyl radical 2B1C2v
883 CHCl2 dichloromethyl radical 2A'Cs
884 CHF2 difluoromethyl radical 2ACs
885 CHF2+ difluoromethyl cation   
886 CHFCl Chlorofluoromethyl radical   
887 CHFCl+ Chlorofluoromethyl cation   
888 CHCl2+ dichloromethyl cation   
889 CHBr2 dibromomethyl radical   
890 NHF2 difluoramine   
891 NHCl2 dichloroamine   
892 CH2F2 Methane, difluoro- 1A1C2v
893 SiH2F2 difluorosilane   
894 CH2Cl2 Methylene chloride 1A1C2v
895 CH2BrF Methane, bromofluoro- 1A'Cs
896 CH2BrCl Methane, bromochloro- 1A'Cs
897 CH2FI fluoroiodomethane   
898 CH2Br2 dibromomethane 1A1C2v
899 CH2ClI chloroiodomethane   
900 CH2BrI bromoiodomethane   
901 CH2I2 Diiodomethane   
902 SiH2Cl2 dichlorosilane 1A1C2v
903 CH3MgBr Methyl Magnesium Bromide   
904 CH2CHF Ethene, fluoro- 1A'Cs
905 C2H3I Vinyl iodide   
906 CH2FOH fluoromethanol   
907 CH3OCl methyl hypochlorite 1A'Cs
908 CH2CH2Cl 2-chloroethyl radical 2A'Cs
909 CHClCH3 1-chloroethyl radical 2AC1
910 C2H5Br Ethyl bromide 1A'Cs
911 C2H5I Ethyl iodide   
912 KrF2 Krypton difluoride 1ΣGD∞h
913 XeF2 Xenon difluoride   
914 B4H10 Tetraborane(10) 1A1C2v
915 C4 Carbon tetramer 3ΣgD∞h
916 C4 Carbon tetramer   
917 C4H2 Diacetylene 1ΣgD∞h
918 C4H2+ diacetlyene cation 2ΠgD∞h
919 C4H4 cyclobutadiene 1AgD2h
920 C4H4 Tetrahedrane   
921 C4H6 1-Methylcyclopropene 1AC1
922 CH2CHCHCH2 1,3-Butadiene 1AC2
923 CHCCH2CH3 1-Butyne 1A'Cs
924 CH3CHCHCH2 methylallyl radical 2A"Cs
925 C4H8 methylcyclopropane 1A'Cs
926 CH2CHCH2CH3 1-Butene 1AC1
927 CH3CH2CH2CH3 Butane 1AgAnti
928 CH3CH2CH2CH3 Butane 1AGauche
929 Li3N trilithium nitride 1A'D3h
930 Li3N trilithium nitride 1A1C3v
931 C2N2 Cyanogen 1ΣgD∞h
932 As4 Arsenic tetramer 1A1Td
933 HCCCN+ Cyanoacetylene cation 2ΠC∞v
934 H2CNCN cyanamide, methylene   
935 HNCCNH Ethenediimine   
936 C3H3N+ acrylonitrile cation 2A"Cs
937 CH3N3 methyl azide 1A'Cs
938 NH2CCNH2 Diaminoacetylene 1AC2
939 NH2CCNH2 Diaminoacetylene 1A1D2d
940 NH2CH2CN Aminoacetonitrile 1A'Cs
941 CH3NHN2+ methyl azide, protonated 1AC1
942 C2H5CN ethyl cyanide 1A'Cs
943 CH5N3 Guanidine 1AC1
944 C4H6 Bicyclo[1.1.0]butane 1A1C2v
945 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
946 H2NCHCHNH2 diaminoethylene   
947 CH6N3+ guanidinium 1A1'D3h
948 CH6N3+ guanidinium 1A1D3
949 CH7N3 triaminomethane   
950 C4H8 cyclobutane 1A1D2d
951 NH2CH2CH2CH3 1-Propanamine 1A'Cs
952 P(CH3)3 trimethylphosphine 1A1C3v
953 N(SiH3)3 trisilylamine   
954 (CH3)3NH+ protonated trimethyl amine   
955 C3H7NH3+ n-propylamine, protonated 1A'Cs
956 K2O2 dipotassium dioxide   
957 C3O Tricarbon monoxide 1ΣC∞v
958 ONNO NO dimer 1Agtrans C2H
959 ONNO NO dimer 1A1cis C2V
960 S2N2 Disulfur dinitride 1AGD2h
961 CS3-- Carbonotrithioate   
962 NO3- nitrate anion 1A1'D3h
963 NO3+ nitrogen trioxide cation 1A1C2v
964 SO3 Sulfur trioxide 1A1'D3h
965 SO3-- Sulfate dianion   
966 SeO3 selenium trioxide 1A1'D3h
967 SeO3 selenium trioxide 1A1C2v
968 S4 Sulfur tetramer   
969 S4 Sulfur tetramer   
970 S4 Sulfur tetramer   
971 TeO3 Tellurium trioxide   
972 HNO3 Nitric acid 1A'Cs
973 HSO3 Hydroxysulfonyl radical 2AC1
974 NH2NO2 nitramide 1A'Cs
975 C3H2O Propadienal   
976 C3H2O Propadienal   
977 C2H2O2 Ethanedial 1AgC2h
978 H2CO3 Carbonic acid 1A1C2v
979 H2NO3+ Nitric Acid, Protonated 1A1C2v
980 H2SO3 Sulfurous acid 1A'Cs
981 C2H3NO Nitrosoethylene   
982 CH3NCO methylisocyante   
983 HOCH2CN cyanomethanol   
984 CH3NO2 Methane, nitro- 1A'Cs
985 NH2COOH Carbamic acid 1A'Cs
986 NH2COOH Carbamic acid 1AC1
987 H3AlO3 Aluminum hydroxide   
988 H3CO3+ carbonic acid, protonated 1A'C3h
989 CH2CHCHO Acrolein 1A'Cs
990 CH2CHCHO Acrolein   
991 NH2CONH2 Urea 1AC2
992 NH2CONH2 Urea 1A'Cs
993 NH2CONH2 Urea 1A1C2v
994 NH2COOH2+ Carbamic acid, O-protonated 1AC1
995 NH3COOH+ protonated Carbamic acid 1A'Cs
996 CH3COCH2 Acetonyl radical 2A"Cs
997 CH2C(OH)NH2 1-amino vinyl alchohol   
998 CH3C(OH)=NH Ethaninidic acid   
999 CH3CHNOH Acetaldoxime 1A'CS cis
1000 HCONHCH3 N-methylformamide 1A'CS cis
1001 HCONHCH3 N-methylformamide 1A'CS trans
1002 CH3CSNH2 Ethanethioamide   
1003 CH5N2O+ urea, N-protonated 1A'Cs
1004 H2NCOHNH2+ urea, protonated 1A'Cs
1005 C2H5OO ethylperoxy radical 2A'Cs
1006 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1007 C3H5OH Cyclopropanol 1AC1
1008 C3H6O 2-Propen-1-ol 1AC1
1009 C3H6O Acetone enol 1A'Cs
1010 C3H6O Oxetane 1A1C2v
1011 C3H6O Oxetane 1A'Cs
1012 CH3CH2CHO Propanal 1A'Cs
1013 CH3COCH3 Acetone 1A1C2v
1014 CH3COCH3- acetone anion 2A'Cs
1015 CH3CSCH3 Thioacetone 1A1C2v
1016 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1017 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1018 C3H7OH 1-Propanol   
1019 CH3OC2H5 Ethane, methoxy- 1A'Cs
1020 Li2F2 Lithium fluoride dimer   
1021 FNO2 Nitryl fluoride 1A1C2v
1022 FONO Nitrosyl hypofluorite 1A'CS cis
1023 ClONO chlorine nitrite 1A'CS cis
1024 CF2O Carbonic difluoride 1A1C2v
1025 CF2O+ Carbonic difluoride cation   
1026 Cl2CS Thiophosgene 1A1C2v
1027 BF3 Borane, trifluoro- 1A'D3h
1028 BF3+ boron trifluoride cation 2B2C2v
1029 BF3+ boron trifluoride cation   
1030 AlF3 Aluminum trifluoride 1A1'D3h
1031 BClF2 Chlorodifluoroborane   
1032 ScF3 Scandium trifluoride 1A1'D3h
1033 BCl3 Borane, trichloro- 1A1'D3h
1034 BCl3+ Boron Trichloride cation   
1035 GaF3 Gallium trifluoride 1A1'D3h
1036 GaCl3 Gallium trichloride 1A1'D3h
1037 BBr3 Boron tribromide 1A1'D3h
1038 CF3- Trifluoromethyl anion 1A1C3v
1039 CF3+ Trifluoromethyl cation 1A1'D3h
1040 CF2Cl difluorochloromethyl radical   
1041 SiF3 Silicon trifluoride radical 2A1C3v
1042 SiF3+ Silicon trifluoride cation 1A1'D3h
1043 CFCl2 dichlorofluoromethyl radical   
1044 CBr3 tribromomethyl radical   
1045 FOOF Perfluoroperoxide 1AC2
1046 ClO2F Chloryl fluoride 1A'Cs
1047 F2SO Thionyl Fluoride 1A'Cs
1048 ClOOCl Dichlorine dioxide 1AC2
1049 SSCl2 Thiothionyl chloride   
1050 NF3 Nitrogen trifluoride 1A1C3v
1051 NCl3 nitrogen trichloride 1A1C3v
1052 SbF3 Antimony Trifluoride   
1053 AsCl3 Arsenous trichloride 1A1C3v
1054 SbCl3 Antimony Trichloride   
1055 NBr3 Nitrogen Tribromide 1A1C3v
1056 PBr3 Phosphorus tribromide 1A1C3v
1057 NI3 Nitrogen triiodide   
1058 PI3 Phosphorus triiodide   
1059 SF3 Sulfur trifluoride 2A'Cs
1060 ClF3 Chlorine trifluoride 1A1'D3h
1061 ClF3 Chlorine trifluoride 1A1C2v
1062 IF3 iodone trifluoride   
1063 HClO3 Chloric Acid 1A'Cs
1064 HClO3 Chloric Acid 1AC1
1065 CHF3 Methane, trifluoro- 1A1C3v
1066 SiHF3 trifluorosilane   
1067 CDCl3 trichloromethane-d 1A1C3v
1068 CHCl3 Chloroform 1A1C3v
1069 CHBrF2 Methane, bromodifluoro- 1A'Cs
1070 CHFClBr fluorochlorobromomethane 1AC1
1071 CHBrCl2 Methane, bromodichloro- 1A'Cs
1072 CHF2I difluoroiodomethane   
1073 CHBr2F dibromofluoromethane   
1074 CHFClI fluorochloroiodomethane   
1075 NF3H+ protonated nitrogen trifluoride 1A1C3v
1076 AsF3H+ Arsenic trifluoride, protonated   
1077 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1078 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1079 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1080 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1081 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1082 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1083 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1084 C2H4F2 1,2-difluoroethane 1AgC2H anti
1085 C2H4F2 1,2-difluoroethane 1AC2 gauche
1086 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1087 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1088 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1089 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1090 CH2BrCH2Cl 1-bromo-2-chloroethane   
1091 CH2BrCH2Cl 1-bromo-2-chloroethane   
1092 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1093 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1094 CH2CHCH2F Allyl Fluoride   
1095 CH2CHCH2F Allyl Fluoride   
1096 CH3CHCHF trans-1-Fluoro-1-propene   
1097 CH2FCH2OH 2-fluoroethanol   
1098 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1099 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1100 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1101 CH2FCH2CH3 1-Fluoropropane   
1102 CH3CHFCH3 2-Fluoropropane 1A'Cs
1103 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1104 CH3CH2CH2Br n-propyl bromide 1A'Cs
1105 CH3CHBrCH3 i-propyl bromide 1A'Cs
1106 B5H9 pentaborane9   
1107 C5H4 pentatetraene   
1108 C5H5 cyclopentadienyl radical 2B1C2v
1109 C5H6 Propellane 1A1D3h
1110 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1111 C5H8 1-pentyne 1A'Cs
1112 C5H8 Bicyclo[1.1.1]pentane   
1113 C5H8 Ethenylcyclopropane 1A'Cs
1114 CH2CHCH2CH2CH3 1-pentene 1AC1
1115 CH2N4 1H-Tetrazole 1A'Cs
1116 C3H3N2 imidazolyl radical 2B1C2v
1117 C3H3N2- imidizolyl anion 1A1C2v
1118 C4H4N pyrrolide radical 2A2C2v
1119 C4H4N- pyrrolide anion 1A1C2v
1120 C3H4N2 1H-Imidazole 1A'Cs
1121 C3H4N2 2H-Imidazole 1A1C2v
1122 C3H4N2 4H-Imidazole 1A'Cs
1123 C4H5N Pyrrole 1A1C2v
1124 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1125 C4H6N+ pyrrole, beta-protonated 1A'Cs
1126 C4H6N+ pyrrole, protonated 1A1C2v
1127 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1128 CH3CH2CH2CN Butanenitrile 1A'Cs
1129 NH(C2H5)2 diethylamine 1A'Cs
1130 NC4H12+ tetramethyl ammonium cation 1A1Td
1131 C3O2 Carbon suboxide 1ΣGD∞h
1132 B2O3 diboron trioxide   
1133 B2O3 diboron trioxide   
1134 MgCO3 Magnesium Carbonate 1A1C2v
1135 BeCO3 Beryllium Carbonate 1A1C2v
1136 ONONO Nitrosyl nitrite 1A1C2v
1137 HOONO2 peroxy nitric acid 1AC1
1138 HSO4- bisulfate anion 1A'Cs
1139 C3H2O2 Propiolic acid 1A'Cs
1140 CHOCOOH oxo acetic acid 1A'Cs
1141 CHOOCHO diformyl ether   
1142 H2SeO4 Selenic acid 1AC2
1143 C3H3NO Isoxazole 1A'Cs
1144 C3H3NO Oxazole 1A'Cs
1145 C3H3NS Thiazole   
1146 H3PO4 Phosphoric Acid 1AC3
1147 C4H4O Furan 1A1C2
1148 CH3COCCH 3-butyn-2-one 1A'Cs
1149 C4H4Se selenophene   
1150 C3H4O2 Methyl glyoxal 1A'Cs
1151 HOCHCCHOH allenediol 1AC2
1152 C2H4O3 1,2,3-trioxolane 1A'Cs
1153 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1154 CH3OCH2CN Methoxyacetonitrile 1AC1
1155 CH3SO2NH2 methanesulfonamide 1A'Cs
1156 CH2CHOCHCH2 Vinyl ether 1AC1
1157 CH2CHSCHCH2 Divinyl sulfide   
1158 CH3CH2COOH Propanoic Acid 1A'Cs
1159 HCOOC2H5 Ethyl formate 1A'Cs
1160 C2H6O2S Dimethyl sulfone 1A1C2v
1161 C4H8S Thiophene, tetrahydro- 1AC1
1162 C4H10O 1-Butanol 1A'Cs
1163 C4H10O Ethoxy ethane 1A1C2v
1164 C4H10O Methyl propyl ether 1AC1
1165 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1166 C4H9SH 1-Butanethiol   
1167 ClONO2 Chlorine nitrate 1A'Cs
1168 BrONO2 Bromine nitrate 1A'Cs
1169 SO2F2 Sulfuryl fluoride 1A1C2v
1170 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1171 CF2Cl2 difluorodichloromethane 1A1C2v
1172 TiF4 Titanium tetrafluoride 1A1Td
1173 CF3Br Bromotrifluoromethane 1A1C3v
1174 GeF4 Germanium tetrafluoride 1A1Td
1175 CCl4 Carbon tetrachloride 1A1Td
1176 CBrCl2F bromodichlorofluoromethane   
1177 CBrCl3 Methane, bromotrichloro- 1A1C3v
1178 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1179 GeCl4 Germanium Tetrachloride 1A1Td
1180 CBr2ClF dibromochlorofluoromethane   
1181 CBr2Cl2 dibromodichloromethane 1A1C2v
1182 CCl3I trichloroiodomethane   
1183 CFBr3 fluorotribromomethane 1A1C3v
1184 CFClBrI fluorochlorobromoiodomethane   
1185 CBr3Cl tribromochloromethane 1A1C3v
1186 CF2I2 difluorodiiodomethane   
1187 CBr4 Carbon tetrabromide 1A1Td
1188 CCl2I2 dichlorodiiodomethane   
1189 SiBr4 Silicon tetrabromide 1A1Td
1190 GeBr4 Germanium tetrabromide   
1191 CI4 tetraiodomethane   
1192 SiI4 silicon tetraiodide   
1193 ClOF3 Chlorine trifluoride oxide 1A'Cs
1194 SF4 Sulfur tetrafluoride 1A1C2v
1195 SeF4 Selenium tetrafluoride   
1196 SCl4 Sulfur tetrachloride   
1197 HClO4 perchloric acid 1ACs
1198 CF3OH trifluoromethanol 1A'Cs
1199 CH2ClCCCl 1,3-dichloropropyne   
1200 CHCl2CCH 3,3-dichloropropyne   
1201 CHCl2CHO dichloroacetaldehyde 1AC1
1202 CHCl2CHO dichloroacetaldehyde   
1203 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1204 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1205 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1206 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1207 SiCl3CH3 methyltrichlorosilane 1A1C3v
1208 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1209 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1210 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1211 CH2FCH2CH2F 1,3-difluoropropane   
1212 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1213 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1214 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1215 XeF4 Xenon tetrafluoride   
1216 C2H2N2O Furazan   
1217 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1218 NH3BF3 Amminetrifluoroboron 1A1C3v
1219 C6H2 hexatriyne 1ΣgD∞h
1220 C6H5- phenyl anion 1A1C2v
1221 C6H6 Prismane   
1222 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1223 C6H6 Benzene 1A1gD6h
1224 C6H6 Benzvalene 1A1C2v
1225 C6H6 Dewar Benzene   
1226 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1227 C6H6 Trimethylenecycopropane 1A'D3h
1228 C6H7+ benzene, protonated 1A1C2v
1229 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1230 C6H10 1,5-Hexadiene 1AgC2
1231 C6H10 3-Hexyne 1A1C2v
1232 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1233 C6H12 (E)-2-Hexene 1AC1
1234 C6H12 (E)-hex-3-ene 1AGCi
1235 C6H12 (Z)-hex-2-ene 1AC1
1236 C6H12 (Z)-hex-3-ene 1AC2
1237 C6H12 2,3-dimethylbut-1-ene 1A'C2
1238 C6H12 hex-1-ene 1A'Cs
1239 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1240 C4H2N2 Fumaronitrile 1AgC2h
1241 C5H6N+ Pyridinium 1A1C2v
1242 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1243 Na2CO3 Sodium Carbonate 1A1C2v
1244 MgSO4 Magnesium Sulfate 1A1C2v
1245 C3H2O3 vinylene carbonate   
1246 C2H2O4 Oxalic Acid 1AgC2h
1247 C2H4N2S2 Ethanedithioamide 1AGC2h
1248 C2H4CO3 Ethylene carbonate 1A1C2v
1249 C2H4CO3 Ethylene carbonate 1AC2
1250 C2H4O4 Formic acid dimer 1AGC2h
1251 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1252 C5H6O 2H-Pyran   
1253 C5H6O 2-methylfuran 1A'Cs
1254 C5H6O 3-Methylfuran 1A'Cs
1255 C5H6O Pentadienal   
1256 C4H6O2 γ–Butyrolactone 1AC1
1257 C4H6O2 Crotonic Acid 1A'Cs
1258 C3H6O3 1,3,5-Trioxane 1A1C1
1259 C3H6S3 1,3,5-Trithiane 1A1C3v
1260 C4H7NO Ethoxyacetonitrile 1A'Cs
1261 C3H7ONO Propyl nitrite 1AC1
1262 C5H8O Cyclopentanone 1AC2
1263 C5H8O Methyl cyclopropyl ketone 1A'Cs
1264 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1265 C4H8O2 Ethyl acetate 1A'Cs
1266 C5H10O 2-methylbutyraldehyde 1AC1
1267 C5H10O 3-Pentanone 1A1C2v
1268 C4F2 difluorobutadiyne   
1269 ClCOClCO Oxalyl chloride 1AGC2h
1270 B2Cl4 Diboron tetrachloride 1A1D2
1271 C2ClF3 Ethene, chlorotrifluoro-   
1272 CF2CCl2 difluorodichloroethylene 1A1C2v
1273 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1274 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1275 C2Br4 tetrabromoethene   
1276 CF3OF Trifluoromethylhypofluorite 1A'Cs
1277 SiF5- silicon pentafluoride anion   
1278 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1279 PF5 Phosphorus pentafluoride 1A1'D3h
1280 SF5 Sulfur pentafluoride 2A1C4v
1281 SF5+ pentafluoro sulfur cation 1A1'D3h
1282 IF5 pentafluoroiodine   
1283 CF3CHO trifluoroacetaldehyde 1A'Cs
1284 CCl3CHO trichloroacetaldehyde 1A'Cs
1285 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1286 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1287 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1288 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1289 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1290 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1291 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1292 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1293 CF3COOH trifluoroacetic acid 1A'Cs
1294 C4H3ClO Furan, 2-chloro 1A'Cs
1295 C4H3ClO Furan,3-chloro 1A'Cs
1296 C4H8O2 Butanoic acid 1AC1
1297 C7H7 cycloheptatrienyl radical 2A2C2v
1298 C7H7+ cycloheptatrienyl cation 1A1'D7h
1299 C7H14 cycloheptane 1AC2
1300 CH(CN)3 tricyanomethane   
1301 HN=C=C(CN)2 Dicyanoketenimine   
1302 C6H15N triethylamine 1AC3
1303 C5H4O2 furfural 1A'OCCO cis
1304 C5H4O2 furfural 1A'OCCO trans
1305 C6H6O 2,5-Cyclohexadienone 1A1C2v
1306 HO2CCHNH2CH2OH Serine 1AC1
1307 C5H8O2 Acetylacetone 1AC2
1308 C7H10 Norbornene   
1309 C6H12O Oxepane   
1310 C3H7OC3H7 di-n-propyl ether 1A1C2v
1311 C3H7OC3H7 di-n-propyl ether 1AC2
1312 F2CCCF2 tetrafluoroallene   
1313 CF3COO- trifluoro acetate anion 1A'Cs
1314 CF3COF trifluoroacetyl fluoride 1A'Cs
1315 PF6 Hexafluorophosphate neutral 2B2C2v
1316 PF6- Hexafluorophosphate ion 1A1GOh
1317 SF6 Sulfur Hexafluoride 1A1GOh
1318 SeF6 Selenium hexafluoride 1A1GOh
1319 SF5Cl sulfur chloropentafluoride 1A1C4v
1320 CF3CHF2 pentafluoroethane 1A'Cs
1321 C8H6 Calicene 1A1C2v
1322 C8H6 benzocyclobutadiene 1A1C2v
1323 C8H6 Pentalene 1AgC2h
1324 C8H8 cubane 1A1GOh
1325 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1326 C8H16 cyclooctane 1A1D4d
1327 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1328 C6H12N2 Triethylenediamine 1A1D3
1329 S4N4 Tetrasulfur tetranitride   
1330 C6H5CHO benzaldehyde 1A'Cs
1331 C5H9NO2 Proline 1AC1
1332 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1333 C4F4 tetrafluorcyclobutadiene 1AGC2h
1334 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1335 CF3CF2Cl pentafluorochloroethane 1A'Cs
1336 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1337 C2Cl6 hexachloroethane 1A1gD3d
1338 C6H4F2 1,4-difluorobenzene 1AgD2h
1339 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1340 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1341 C6H4Cl2 1,4-dichlorobenzene   
1342 C6H5NO nitrosobenzene 1A'Cs
1343 C9H8 Indene 1A'Cs
1344 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1345 C9H12 n-propyl benzene 1A'Cs
1346 C9H20 Nonane 1A1C2v
1347 C(CN)4 tetracyanomethane 1A1Td
1348 C5H4N4 purine 1ACs
1349 C3H3N3O3 cyanuric acid 1A1'D3h
1350 CH3COC6H5 acetophenone 1AC1
1351 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1352 C3F6 hexafluoropropene   
1353 C6H3F3 Benzene trifluoride 123 1A1C2v
1354 C8H18O 1-Octanol   
1355 C10H8 Azulene 1A1C2v
1356 C10H8 naphthalene 1AgD2h
1357 C10H10 bullvalene   
1358 C6N4 Tetracyanoethylene 1AGD2h
1359 C10H22 Decane 1AGC2h
1360 C4F6 perfluorobutadiene 1AgC2h
1361 C4F6 perfluorobutadiene 1AC2
1362 B12H12-- Dodecahydrododecaborate(2-)   
1363 C12H8 biphenylene 1AgD2h
1364 C12H10 Heptalene 1AC2
1365 C6H12O6 Inositol 1A1GD3d
1366 S2F10 disulphur decafluoride   
1367 C13H10 Fluorene   
1368 C14H14 Bibenzyl 1AC2
1369 C12H10N2 azobenzene 1AGC2h
1370 C6H5COC6H5 benzophenone 1AC2
1371 C16H10 Pyrene 1AgD2h
1372 C19H16 Triphenylmethane 1AC3
1373 C24H12 Coronene 1A1GD6h
1374 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 IF Iodine monofluoride if  
298 ICl Iodine monochloride icl  
299 IBr Iodine monobromide ibr  
300 I2 Iodine diatomic i2  
301 DOCl Hypochlorous acid-d docl  
302 FHF Hydrogen difluoride fhf  
303 NH2F monofluoroamine nh2f  
304 H2F2 Hydrogen fluoride dimer h2f2  
305 CH3I methyl iodide ch3i  
306 C3+ carbon trimer cation c3+  
307 C3H3 Propargyl radical propargyl  
308 C3H3- Propargyl anion c3h3-  
309 C3H3+ cyclopropenyl cation cpr+  
310 C3H3+ Propargyl cation c3h3+  
311 Zn(CH3)2 dimethyl zinc dmz  
312 SiH2(CH3)2 dimethylsilane dms  
313 CuCN Copper cyanide cucn  
314 N3- azide anion n3-  
315 HCNN diazomethyl radical hcnn  
316 CH2N2 diazirine ch2n2  
317 CH2NN diazomethane ch2nn  
318 CH3NC methyl isocyanide ch3nc  
319 NHCHNH2 aminomethanimine cn2h4  
320 C2H5N Aziridine c2h5n  
321 CH2CHNH2 aminoethene aminoethene  
322 CH2NCH3 N-methylmethanimine nmm  
323 NH2BHNH2 diaminoborane nh2bhnh2  
324 CH3NHCH3 Dimethylamine ch3nhch3  
325 NH2CH2NH3+ diaminoethane, protonated pdam  
326 CNO- fulminate cno-  
327 NCO- cyanate nco-  
328 SCN thiocyanato radical scn  
329 SCN- thiocyanide anion scn-  
330 BO2 Boron dioxide bo2  
331 BO2- Boron dioxide anion bo2-  
332 BO2+ Boron dioxide cation bo2+  
333 N2O+ Nitrous oxide cation n2o+  
334 CO2- Carbon dioxide anion co2-  
335 OCS+ Carbonyl sulfide cation cos+  
336 SiO2 silicon dioxide sio2  
337 CS2+ Carbon disulfide cation cs2+  
338 NO2- Nitrogen dioxide anion no2-  
339 PO2 Phosphorus dioxide po2  
340 PO2- Phosphorus dioxide anion po2-  
341 PO2+ Phosphorus dioxide cation po2+  
342 O3- Ozone anion o3-  
343 O3+ Ozone cation o3+  
344 SO2- Sulfur dioxide anion so2-  
345 SO2+ Sulfur dioxide cation so2+  
346 CS2H+ Carbon disulfide, protonated cs2h+  
347 HNCO Isocyanic acid hnco  
348 HOCN cyanic acid hocn  
349 HCO2- formate anion hco2-  
350 HNNO nitrosoazane hnno  
351 HOCO+ Hydrocarboxyl cation hoco+  
352 HNO2 Nitrous acid hno2  
353 HNO2+ nitrous acid cation hno2+  
354 CH2CO+ Ketene cation ch2co+  
355 HCCOH ethynol hccoh  
356 CH2O2 Dioxirane diox  
357 CH2CHO Vinyloxy radical ch2cho  
358 CH3CO Acetyl radical ch3co  
359 CH3CO- Acetyl anion ch3co-  
360 CH3CO+ acetyl cation ch3co+  
361 CH2OOH CH2OOH radical ch2ooh  
362 CH3OO methylperoxy radical ch3oo  
363 CH3OO- methylperoxy anion ch3oo-  
364 CH3OO+ methylperoxy cation ch3oo+  
365 CH2CHOH ethenol ch2choh  
366 NH3CHO+ Formamide, N-Protonated nh3cho+  
367 CH3OOH Methyl peroxide ch3ooh  
368 H2OH2CO water formaldehyde dimer h2oh2co  
369 CH3OHH2O methanol water dimer ch3ohh2o  
370 H2OCH3OH water methanol dimer h2och3oh  
371 ZnF2 Zinc difluoride znf2  
372 FCN Cyanogen fluoride fcn  
373 ClCN chlorocyanogen clcn  
374 MgCl2 Magnesium dichloride mgcl2  
375 ZnCl2 Zinc dichloride zncl2  
376 CaF2 Calcium difluoride caf2  
377 BrNO Nitrosyl bromide brno  
378 CF2- Difluoromethylene anion cf2-  
379 CF2+ Difluoromethylene cation cf2+  
380 CCl2 dichloromethylene ccl2  
381 CCl2- dichloromethylene anion ccl2-  
382 CCl2+ dichloromethylene cation ccl2+  
383 SiCl2 Dichlorosilylene sicl2  
384 FOO Dioxygen monofluoride radical foo  
385 ClOO chloroperoxy radical cloo  
386 ClOO+ chloroperoxy cation cloo+  
387 OClO+ Chlorine dioxide cation oclo+  
388 ClS2 Sulfur chloride cls2  
389 NF2 Difluoroamino radical nf2  
390 NF2+ Difluoroamino cation nf2+  
391 F2O Difluorine monoxide f2o  
392 SF2+ sulfur difluoride cation sf2+  
393 Cl2O Dichlorine monoxide cl2o  
394 BrOCl Bromine hypochlorite brocl  
395 BrOBr Bromine oxide brobr  
396 HCCF+ fluoroacetylene cation hccf+  
397 HFCO formyl fluoride hfco  
398 COHCl Formyl chloride cohcl  
399 COHBr Formyl bromide cohbr  
400 BHF2 Difluoroborane bhf2  
401 BHCl2 Borane, dichloro- bhcl2  
402 HOClO Chlorous acid hoclo  
403 CH2FCl fluorochloromethane ch2fcl  
404 CH2CHF+ fluoroethene cation ch2chf+  
405 C2H3Cl Ethene, chloro- ch2chcl  
406 C2H3Br vinyl bromide c2h3br  
407 C2H5F fluoroethane c2h5f  
408 CH3CH2Cl Ethyl chloride c2h5cl  
409 CH3SiFH2 fluoromethylsilane ch3sifh2  
410 C4+ Carbon tetramer cation c4+  
411 C2H3CCH 1-Buten-3-yne c2h3cch  
412 H2CCCCH2 Butatriene h2cccch2  
413 C4H6 Cyclobutene c822355  
414 C4H6 Methylenecyclopropane c6142730  
415 CH2CCHCH3 1,2-Butadiene butad12  
416 CH3CCCH3 2-Butyne c503173  
417 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
418 CH3CHCHCH3 2-Butene, (E)- bute2e  
419 CH3CHCHCH3 2-Butene, (Z)- bute2z  
420 B(CH3)3 trimethylborane bme3  
421 Al(CH3)3 trimethyl aluminum tma  
422 C(CH3)3 Tert-butyl radical tbutyl  
423 CH2CH(CH3)2 Isobutyl radical isobutyl  
424 CH3CHCH2CH3 2-Butyl radical butyl2  
425 CH3CH(CH3)CH3 Isobutane isobutane  
426 SiH(CH3)3 trimethylsilane trimsi  
427 C2N2+ Cyanogen cation c2n2+  
428 P4 Phosphorus tetramer p4  
429 HCCCN Cyanoacetylene hcccn  
430 C3H3N acrylonitrile ch2chcn  
431 C3H7N Cyclopropylamine cpram  
432 C3H7N Azetidine azet  
433 C2H8N2 Ethylenediamine ethdiam  
434 CH3NHNHCH3 dimethyl hydrazine dmh  
435 CH3CH(NH2)CH3 2-Propanamine pram2  
436 N(CH3)3 Trimethylamine trimeam  
437 As(CH3)3 trimethyl arsine tmas  
438 Li2O2 dilithium dioxide li2o2  
439 Na2O2 disodium dioxide na2o2  
440 B2O2 Diboron dioxide b2o2  
441 CO3 Carbon trioxide co3  
442 CO3-- carbonate co3--  
443 NO3 Nitrogen trioxide no3  
444 SO3- Sulfur trioxide anion so3-  
445 SO3+ Sulfur trioxide cation so3+  
446 HCO3- bicarbonate anion hco3-  
447 C2H2CO cyclopropenone c2h2co  
448 HCCCHO 2-propynal hcccho  
449 C2H2O2+ Ethanedial cation c2h2o2+  
450 H2CS3 thiocarbonic acid h2cs3  
451 CH3COO- acetate anion ch3coo-  
452 CH3ONO Methyl nitrite ch3ono  
453 H3BO3 Boric acid h3bo3  
454 C3H4O 2-Propyn-1-ol c107197  
455 C3H4O allenol c9000071  
456 C3H4O Cyclopropanone cpone  
457 C3H4O Methylketene c6004440  
458 NH2CONH2+ Urea cation urea+  
459 NH2CSNH2 Thiourea thiourea  
460 C2H4O2 1,3-dioxetane c2h4o2  
461 CH3COOH Acetic acid ch3cooh  
462 CH3OCHO methyl formate ch3ocho  
463 CHOCH2OH hydroxy acetaldehyde haa  
464 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
465 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
466 HCOOHH2O Formic acid water dimer hcoohh2o  
467 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
468 CH3CONH2 Acetamide acetamide  
469 C3H6O Propylene oxide prox  
470 C3H6S Thietane thietane  
471 C3H6S Thiirane, methyl- methiirane  
472 C2H6O2 1,2-Ethanediol ethdiol  
473 CH3OOCH3 dimethylperoxide dmp  
474 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
475 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
476 CH3COHCH3+ acetone, protonated acetoneh+  
477 CH3CHOHCH3 Isopropyl alcohol isoproh  
478 C3H7SH 1-Propanethiol prsh  
479 CH3CHSHCH3 2-Propanethiol isoprsh  
480 CH3SCH2CH3 Ethane, (methylthio)- etsme  
481 H2OCH3OCH3 water dimethylether dimer h2och3och3  
482 Na2F2 Sodium Fluoride Dimer na2f2  
483 Na2Cl2 Disodium dichloride na2cl2  
484 C2F2 difluoroacetylene c2f2  
485 C2Cl2 dichloroacetylene c2cl2  
486 C2Cl2+ dichloroacetylene cation c2cl2+  
487 ClNO2 Nitryl chloride clno2  
488 BrONO Bromine nitrite brono  
489 N2F2 (Z)-Difluorodiazene n2f2_z  
490 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
491 COFCl Carbonic chloride fluoride cofcl  
492 CCl2O Phosgene cl2co  
493 COBr2 Carbonic dibromide cobr2  
494 BF3- Borane, trifluoro- anion bf3-  
495 AlF2Cl Aluminum chloride difluoride alclf2  
496 AlFCl2 Aluminum dichloride fluoride alcl2f  
497 AlCl3 Aluminum trichloride alcl3  
498 AlBr3 Aluminum Bromide albr3  
499 ClO3 Chlorine trioxide clo3  
500 ClO3- chlorate anion clo3-  
501 BrO3- Bromate anion bro3-  
502 CF3 Trifluoromethyl radical cf3  
503 CCl3 Trichloromethyl radical ccl3  
504 CCl3- Trichloromethyl anion ccl3-  
505 CCl3+ Trichloromethyl cation ccl3+  
506 SiCl3 trichlorosilyl radical sicl3  
507 SiCl3+ trichlorosilyl cation sicl3+  
508 FSSF Difluorodisulfane fssf  
509 S2F2 Thio-thionyl fluoride s2f2  
510 SOCl2 thionyl chloride socl2  
511 SeOCl2 selenium oxychloride seocl2  
512 NF3- Nitrogen trifluoride anion nf3-  
513 NF3+ Nitrogen trifluoride cation nf3+  
514 PF3 Phosphorus trifluoride pf3  
515 AsF3 Arsenic trifluoride asf3  
516 PCl3 Phosphorus trichloride pcl3  
517 AsBr3 Arsenic tribromide asbr3  
518 ClSSCl Disulfur dichloride s2cl2  
519 BrF3 Bromine trifluoride brf3  
520 CHF2Cl difluorochloromethane chf2cl  
521 CHFCl2 fluorodichloromethane chfcl2  
522 SiHCl3 Trichlorosilane sihcl3  
523 CHCl2I dichloroiodomethane chcl2i  
524 CHClBr2 Methane, dibromochloro- chclbr2  
525 CHBr3 bromoform chbr3  
526 CHI3 Iodoform chi3  
527 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
528 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
529 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
530 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
531 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
532 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
533 C2H2Br2 1,1-dibromoethene c2h2br2  
534 CH2FCHO Fluoroacetaldehyde ch2fcho  
535 CH3COF Acetyl fluoride ch3cof  
536 CH3COCl Acetyl Chloride ch3cocl  
537 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
538 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
539 CH2CFCH3 2-fluoropropene 2fpro  
540 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
541 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
542 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
543 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
544 C3H9O+ trimethyl oxonium cation c3h9o+  
545 C5H5- cylopentadienyl anion c5h5-  
546 C5H6 1,3-Cyclopentadiene c542927  
547 C5H6 1-Buten-3-yne, 2-methyl- c78808  
548 C5H6 3-Penten-1-yne, (E)- c2004695  
549 C5H6 3-Penten-1-yne, (Z)- c1574409  
550 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
551 C5H6 Cyclopropylacetylene c6746947  
552 C5H7 1,3-pentadienyl radical pdyl  
553 C5H7 cyclopentenyl radical cpyl  
554 C5H8 1,2-Butadiene, 3-methyl- c598254  
555 C5H8 1,2-Pentadiene c591957  
556 C5H8 1,3-Butadiene, 2-methyl- c78795  
557 C5H8 1,3-Pentadiene, (E)- c2004708  
558 C5H8 1,4-Pentadiene c591935  
559 C5H8 2,3-Pentadiene c591968  
560 C5H8 Cyclobutane, methylene- c1120565  
561 C5H8 Cyclopentene c142290  
562 CH3CCCH2CH3 2-Pentyne 2pentyne  
563 C5H10 1-Butene, 2-methyl- c563462  
564 C5H10 2-Butene, 2-methyl- c513359  
565 C5H10 2-Pentene, (E)- c646048  
566 C5H10 2-Pentene, (Z)- c627203  
567 C5H10 Cyclopentane c287923  
568 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
569 C5H11 2-Methylbut-2-yl radical c4348350  
570 C5H12 Butane, 2-methyl- buta2  
571 C5H12 Pentane pentane  
572 C5H12 Propane, 2,2-dimethyl- neopentane  
573 Si(CH3)4 tetramethylsilane tms  
574 N2O3 Dinitrogen trioxide n2o3  
575 C3H2N2 Malononitrile c3h2n2  
576 C2H3N3 1H-1,2,4-Triazole c288880  
577 C3H4N2 1H-Pyrazole 1hpyraz  
578 C4H5N (E)-2-Butenenitrile c627269  
579 C4H5N (Z)-2-Butenenitrile c1190767  
580 C4H5N 2H-pyrrole pyrrole2  
581 C4H5N 3H-pyrrole pyrrole3  
582 C4H5N Cyclopropanecarbonitrile c5500210  
583 CH2CHCH2CN Allylcyanide ch2chch2cn  
584 C3H6N2 3-Aminopropionitrile c151188  
585 C5H8 Bicyclo[2.1.0]pentane c185944  
586 C5H8 Spiropentane c157404  
587 C4H9N Cyclobutylamine cbam  
588 C4H9N Pyrrolidine pyrrolidine  
589 C3H10N2 1,2-Diaminopropane diampr12  
590 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
591 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
592 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
593 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
594 C3O2+ Carbon suboxide cation c3o2+  
595 CaCO3 Calcium Carbonate caco3  
596 PO4--- phosphate po4---  
597 SO4-- sulfate so4--  
598 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
599 H2SO4 Sulfuric acid h2so4  
600 CH3C(O)OO acetyl peroxy radical ch3coo2  
601 CH3NO3 Methyl nitrate ch3no3  
602 C4H4O+ Furan cation furan+  
603 C4H4S Thiophene furans  
604 C3H4O2 β–Propiolactone beta  
605 C3H4O2 2-Propenoic acid propenoic2  
606 C3H4O2 propanedial propanedial  
607 C3H4O2 propenalol propenalol  
608 C2H4O3 trioxolane124 triox  
609 HOCH2COOH Hydroxyacetic acid hac  
610 CH2CHCONH2 Acrylamide c79061  
611 CH5N3S Hydrazinecarbothioamide c79196  
612 H2NCH2COOH Glycine glycine  
613 C4H6O cis-2-butenal butenal2c  
614 C4H6O Cyclobutanone cbutone  
615 C4H6O Furan, 2,3-dihydro- furan23h  
616 C4H6O Furan, 2,5-dihydro- furan25h  
617 CHOCHCHCH3 2-Butenal butenal2  
618 C4H6S Thiophene, 2,3-dihydro- thiop23h  
619 C4H6S Thiophene, 2,5-dihydro- thiop25h  
620 C2H6N2O Urea, methyl- c598505  
621 C3H6O2 1,3-Dioxolane dioxolane  
622 CH3COOCH3 methyl acetate aame  
623 CH3SSSCH3 dimethyl trisulfide c2h6s3  
624 C3H7NO dimethylformamide dmf  
625 C3H7NO Propanamide propanam  
626 C2H3OC2H5 Ethene, ethoxy- c109922  
627 C4H8O Cyclobutanol c2919235  
628 C4H8O Furan, tetrahydro- thf  
629 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
630 CH3COCH2CH3 2-Butanone buta2one  
631 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
632 CHOCH2CH2CH3 Butanal butanal  
633 C3H8O2 1,3-Propanediol c504632  
634 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
635 C3H8O2 Methane, dimethoxy- c109875  
636 C3H8O2 Propylene glycol c57556  
637 C3H8S2 1,3-Propanedithiol c109808  
638 C4H10O 1-Propanol, 2-methyl- c78831  
639 C4H10O 2-Butanol, (.+/-.)- butanol2  
640 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
641 C4H10O Propane, 2-methoxy- c598538  
642 C4H10O+ 1-Butanol cation butanol1+  
643 C2H5SC2H5 Diethyl sulfide etset  
644 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
645 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
646 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
647 FNO3 Fluorine nitrate fno3  
648 TiCl4 Titanium tetrachloride ticl4  
649 ClO4- perchlorate anion clo4-  
650 BF4- tetrafluoroboron anion bf4-  
651 ClFO3 Perchloryl fluoride clfo3  
652 SO2Cl2 Sulfuryl chloride so2cl2  
653 F3NO Nitrogen trifluoride oxide f3no  
654 F3PO Phosphoryl fluoride pf3o  
655 Cl3PO Phosphoryl chloride pcl3o  
656 CF4 Carbon tetrafluoride cf4  
657 SiF4 Silicon tetrafluoride sif4  
658 CFCl3 Trichloromonofluoromethane cfcl3  
659 CCl4+ Carbon tetrachloride cation ccl4+  
660 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
661 SiCl4 Silane, tetrachloro- sicl4  
662 CF3I trifluoroiodomethane cf3i  
663 CBr3I tribromoiododmethane cbr3i  
664 C2HF3 Trifluoroethylene c2hf3  
665 C2HF3+ Trifluoroethylene cation c2hf3+  
666 CHClCCl2 Trichloroethylene chclccl2  
667 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
668 HSO3F Fluorosulfonic acid hso3f  
669 CHClCCHCl 1,3-dichloroallene chclcchcl  
670 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
671 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
672 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
673 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
674 NH3BCl3 Amminetrichloroboron nh3bcl3  
675 C3H5ClO Oxirane, (chloromethyl)- c106898  
676 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
677 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
678 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
679 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
680 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
681 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
682 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
683 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
684 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
685 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
686 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
687 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
688 C4H9F 1-fluorobutane butaf1  
689 CH3CHFCH2CH3 2-fluorobutane butaf2  
690 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
691 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
692 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
693 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
694 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
695 C6H4 Benzyne benzyne  
696 C6H5 phenyl phenyl  
697 C6H6 2,4-Hexadiyne hexadiyne  
698 C6H6 3,4-Dimethylenecyclobutene cb34m  
699 C6H6+ Benzene cation c6h6+  
700 C6H8 (E)-hexa-1,3,5-triene c821078  
701 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
702 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
703 C6H8 1,3-Cyclohexadiene cyhexadiene13  
704 C6H8 1,4-Cyclohexadiene cyhexadiene14  
705 C6H8 3-Methylenecyclopentene c930267  
706 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
707 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
708 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
709 C6H10 1,3-Hexadiene, (E)- hexdi13e  
710 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
711 C6H10 1,4-Hexadiene, (E)- hexdi14t  
712 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
713 C6H10 1-Butyne, 3,3-dimethyl- c917920  
714 C6H10 1-Hexyne hexyne1  
715 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
716 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
717 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
718 C6H10 2-Hexyne c764352  
719 C6H10 cyclohexene cyclohexene  
720 C6H10 Cyclopentene, 1-methyl- c693890  
721 C6H10 Cyclopentene, 3-methyl- c1120623  
722 C6H10 Cyclopentene, 4-methyl- c1759815  
723 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
724 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
725 C6H12 (E)-3-methylpent-2-ene c616126  
726 C6H12 (Z)-3-methylpent-2-ene c922623  
727 C6H12 2,3-dimethyl-but-2-ene tmeet  
728 C6H12 3-methylenepentane c760214  
729 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
730 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
731 C6H12 Cyclohexane cyclohexane  
732 C6H12 Cyclopentane, methyl- c96377  
733 C6H12 Ethylcyclobutane c4806615  
734 C6H14 Butane, 2,2-dimethyl- buta22  
735 C6H14 Butane, 2,3-dimethyl- buta23  
736 C6H14 Hexane hexane  
737 C6H14 Pentane, 2-methyl- penta2  
738 C6H14 Pentane, 3-methyl- penta3  
739 C4N2 2-Butynedinitrile c4n2  
740 C2H2N4 sym-tetrazine ttz  
741 C3H3N3 1,3,5-Triazine triazine135  
742 CH3N5 5-Aminotetrazole c4418615  
743 C4H4N2 1,3-Diazine diazine13  
744 C4H4N2 Pyrazine pyrazine  
745 C4H4N2 Pyridazine pyridazine  
746 C4H4N2 Succinonitrile c110612  
747 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
748 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
749 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
750 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
751 C5H5N E-2,4-pentadienenitrile bdcn  
752 C5H5N Pyridine pyridine  
753 B3N3H6 borazine borazine  
754 C6H6 Fulvene fulvene  
755 C4H6N2 1H-Imidazole, 2-methyl- c693981  
756 C5H7N (E)-2-Pentenenitrile c26294984  
757 C5H7N (E)-3-Pentenenitrile c16529661  
758 C5H7N (Z)-2-Pentenenitrile c25899507  
759 C5H7N 1H-Pyrrole, 1-methyl- c96548  
760 C5H7N Cyclobutanecarbonitrile c4426113  
761 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
762 C5H9N Butanenitrile, 2-methyl- c18936179  
763 C5H9N Pentanenitrile c110598  
764 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
765 C5H11N Cyclopentanamine cypentam  
766 C5H11N Piperidine piper  
767 C4H12N2 1,2-Butanediamine c4426486  
768 C4H12N2 2-Methyl-1,2-propanediamine c811938  
769 Li2CO3 Lithium Carbonate li2co3  
770 C2O4-- oxalate anion c2o4  
771 N2O4 Dinitrogen tetroxide n2o4  
772 C2H3NO3 Oxamic acid oxamic  
773 C4H4O2 2(5H)-Furanone furanone  
774 C4H4O2 2-Oxetanone, 4-methylene- c674828  
775 C2H4N2O2 Oxalamide oxalamide  
776 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
777 C3H4S3 1,3-Dithiolane-2-thione c822388  
778 C4H5NO 3-Methylisoxazole isox3m  
779 C4H5NO Isoxazole, 5-methyl- c5765446  
780 C4H5NS 4-Methylthiazole c693958  
781 C5H6S Thiophene, 2-methyl- c554143  
782 C5H6S Thiophene, 3-methyl- c616444  
783 C4H6O2 2,3-Butanedione c431038  
784 C4H6O2 2-Propenoic acid, methyl ester c96333  
785 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
786 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
787 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
788 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
789 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
790 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
791 C4H6OS Vinyl sulfoxide c1115157  
792 CH6N4S Carbonothioic dihydrazide thiacarb  
793 C2H6N2O2 (E)-Azodioxymethane c37765154  
794 C2H6N2O2 Dimethylnitroamine c4164287  
795 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
796 C2H6O3S Sulfurous acid, dimethyl ester c616422  
797 C4H7NO 2-Pyrrolidinone c616455  
798 C4H7NO Methacrylamide c79390  
799 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
800 HCONH2CN2H4 formamide aminomethanimine dimer d13  
801 CH3CH(CH3)ONO Isopropyl nitrite c541424  
802 CH3CH(NH2)COOH Alanine alanine  
803 CH3NHCH2COOH Sarcosine sarcosine  
804 NH2CH2CH2COOH β–alanine betaalanine  
805 NH2COOC2H5 Urethane urethane  
806 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
807 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
808 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
809 NH2CONHC2H5 Urea, ethyl- c625525  
810 C4H8O2 1,3-Dioxane dioxan13  
811 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
812 C4H8O2 1,4-Dioxane dioxan14  
813 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
814 C4H8OS s-Ethyl thioacetate c625605  
815 C3H8O3 1,2,3-Propanetriol glycerin  
816 C3H8O2S (Methylsulfonyl)ethane c594434  
817 C4H9NO Butanamide c541355  
818 C4H9NO Propanamide, 2-methyl- c563837  
819 C5H10O 2-Butanone, 3-methyl- c563804  
820 C5H10O 2H-Pyran, tetrahydro- c142687  
821 C5H10O 2-Pentanone mpk  
822 C5H10O Cyclopentanol c96413  
823 C5H10O Oxetane, 3,3-dimethyl- c6921353  
824 C5H10O Pentanal pal  
825 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
826 C5H10S 3-Ethylthio-1-propene c5296628  
827 C5H10S Cyclopentanethiol c1679078  
828 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
829 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
830 C4H10O2 1,1-Dimethoxyethane c534156  
831 C4H10O2 1,3-Butanediol budiol13  
832 C4H10O2 1,4-Butanediol budiol14  
833 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
834 C4H10OS Diethyl sulfoxide c70291  
835 C4H10S2 1,4-Butanedithiol budisl14  
836 C4H11NO Diethylhydroxylamine c3710847  
837 C5H12O 1-Butanol, 2-methyl- c137326  
838 C5H12O 1-Butanol, 3-methyl- c123513  
839 C5H12O 1-Pentanol pentanol1  
840 C5H12O 2-Butanol, 3-methyl- c598754  
841 C5H12O 2-Pentanol peol2  
842 C5H12O 3-Pentanol pentan3ol  
843 C5H12O Butane, 1-methoxy- meobu  
844 C5H12O Propane, 1-ethoxy- proet  
845 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
846 C5H12S 1-Butanethiol, 2-methyl- c1878188  
847 C5H12S 1-Butanethiol, 3-methyl- c541311  
848 C5H12S 1-Pentanethiol c110667  
849 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
850 C5H12S 2-Butanethiol, 2-methyl- c1679090  
851 C5H12S 2-Butanethiol, 3-methyl- c2084186  
852 C5H12S Butane, 1-(methylthio)- c628295  
853 C5H12S Ethyl propyl sulfide c4110503  
854 C5H12S Propane, 2-(ethylthio)- c5145993  
855 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
856 CF3CN Acetonitrile, trifluoro- cf3cn  
857 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
858 B2F4 Diboron tetrafluoride b2f4  
859 C2F4 Tetrafluoroethylene c2f4  
860 C2F4+ Tetrafluoroethylene cation c2f4+  
861 C2FCl3 fluorotrichloroethene c2fcl3  
862 C2Cl4 Tetrachloroethylene c2cl4  
863 AsF5 Arsenic pentafluoride asf5  
864 PCl5 Phosphorus pentachloride pcl5  
865 SbCl5 Antimony pentachloride sbcl5  
866 BrF5 bromine pentafluoride brf5  
867 ClF5 chlorinepentafluoride clf5  
868 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
869 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
870 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
871 C4H8Cl2 1,4-Dichlorobutane c110565  
872 C4H8Cl2 Butane, 1,2-dichloro- c616217  
873 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
874 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
875 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
876 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
877 C5H11Cl Pentane, 1-chloro- pencl1  
878 C6H5CH2 benzyl radical benzyl  
879 C6H5CH3 toluene toluene  
880 C7H8 cycloheptatriene cht  
881 C7H8 Norbornadiene norbor  
882 C7H8 Quadricyclane qucy  
883 C7H12 Norbornane nor  
884 C7H16 2-methylhexane 2mhex  
885 C7H16 3-methylhexane hex3m  
886 C7H16 heptane heptane  
887 C6H7N 2-Methylpyridine mp  
888 C6H5NH2 aniline aniline  
889 C6H13N 2-Methylpiperidine pip2m  
890 C6H13N cyclohexanamine cham  
891 N2O5 Dinitrogen pentoxide n2o5  
892 C4H2O3 Maleic Anhydride malan  
893 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
894 C6H5O phenoxy radical phenoxy  
895 C5H5NO 2(1H)-Pyridinone c72762006  
896 C5H5NO 2(3H)-Pyridinone c9000048  
897 C5H5NO 2(5H)-Pyridinone c9000037  
898 C5H5NO 2-Pyridinol c109104  
899 C5H5NO 3(2H)-Pyridinone c9000004  
900 C5H5NO 3(4H)-Pyridinone c9000026  
901 C5H5NO 3(6H)-Pyridinone c9000015  
902 C5H5NO 3-Pyridinol c109002  
903 C5H5NO 4(1H)-Pryidinone c9000060  
904 C5H5NO 4(3H)-Pryidinone c9000059  
905 C5H5NO 4-Pyridinol c626642  
906 C6H5OH phenol phenol  
907 C6H6O 2,4-Cyclohexadienone c24599573  
908 C6H5SH Benzenethiol phsh  
909 C4H8O2S Sulfolane sulfolane  
910 CH(C2H3)3 trivinyl methane tvm  
911 C6H10O cyclohexanone chexo  
912 C6H12O hexanal c6h12o  
913 CF3COCl trifluoroacetyl chloride cf3cocl  
914 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
915 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
916 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
917 CCl3CHCl2 pentachloroethane ccl3chcl2  
918 C6H5F Fluorobenzene bzf  
919 C6H5Cl chlorobenzene bzcl  
920 C6H5Br bromobenzene bzbr  
921 C6H5CCH phenylacetylene phac  
922 C6H5CHCH2 Styrene styrene  
923 C8H8 cyclooctatetraene cot  
924 C6H5CH2CH3 Ethylbenzene etbz  
925 CH3C6H4CH3 meta-xylene mxylene  
926 CH3C6H4CH3 paraxylene pxylene  
927 C8H18 Octane c8h18  
928 C6H5CN phenyl cyanide phcn  
929 C4O4-- squarate dianion c4o4--  
930 S8 Octasulfur s8  
931 C6H4O2 parabenzoquinone pbq  
932 C4H4N2O2 Uracil uracil  
933 C6H5OCH3 Anisole anisole  
934 C6H12O2 Methyl pivalate c598981  
935 C6H12O2 Hexanoic acid hexa  
936 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
937 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
938 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
939 C2F6 hexafluoroethane c2f6  
940 IF7 Iodine heptafluoride if7  
941 C6H4F2 metadifluorobenzene mdfb  
942 C6H4F2 orthodifluorobenzene odfb  
943 C8H7N Indole indole  
944 C6H5NO2 Nitrobenzene c6h5no2  
945 C6H5COOH benzoic acid benzo  
946 C10H16 adamantane adamantane  
947 C6N4- tetracyanoethylene anion tcne-  
948 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
949 C3F8 perfluoropropane c3f8  
950 Fe(CO)5 Iron pentacarbonyl ipc  
951 Fe(C5H5)2 ferrocene fecp2  
952 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
953 C12H8 Acenaphthylene acenaph  
954 C12H10 biphenyl biphenyl  
955 C6F6 hexafluorobenzene c6f6  
956 C14H10 Anthracene anth  
957 C14H10 Phenanthrene phenanthrene  
958 C18H12 Tetracene tetracene