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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 HSEh1PBE /6-311G**

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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 CH Methylidyne 2Π1/2C∞v
81 SiH Silylidyne 2ΠC∞v
82 SiH- silicon monohydride anion 3ΣC∞v
83 SiH+ silicon monohydride cation 1ΣC∞v
84 GeH germylidene 2ΠC∞v
85 GeH+ Germaniun monohyrdide cation 1ΣC∞v
86 CH2 Methylene 3B1C2v
87 CH2 Methylene 3ΣGD∞h
88 CH2 Methylene 1A1C2v
89 CH2- methylene anion 2B1C2v
90 CH2+ methylene cation 2A1C2v
91 CH2+ methylene cation 2ΠD∞h
92 SiH2 silicon dihydride 1A1C2v
93 SiH2 silicon dihydride 3B1C2v
94 GeH2 germylene 1A1C2v
95 GeH2- germylene anion 2B1C2v
96 CH3 Methyl radical 2A1D3h
97 CH3- methyl anion 1A1C3v
98 CH3+ methyl cation 1A1'D3h
99 SiH3 Silyl radical 2A1C3v
100 SiH3+ Silyl cation 1A1'D3h
101 GeH3 Germyl radical 2A1C3v
102 GeH3+ germyl cation 1A1'D3h
103 CD4 methane-d4 1A1Td
104 CH2D2 methane-d2 1A1C2v
105 CH3D methane-d 1A1C3v
106 CH4 Methane 1A1Td
107 CH4- Methane anion 2A1Td
108 CH4- Methane anion 2A1C3v
109 CHD3 methane-d3 1A1C3v
110 SiH2D2 silane-d2   
111 SiH4 Silane 1A1Td
112 GeH4 Germane 1A1Td
113 SiH5+ Silane, protonated   
114 N Nitrogen atom 4SKh
115 N Nitrogen atom 2DKh
116 N+ Nitrogen atom cation 3PKh
117 P Phosphorus atom 4SKh
118 V Vanadium atom 4FKh
119 V+ Vanadium atom cation 5DKh
120 As Arsenic atomic 4SKh
121 As- Arsenic anion 3PKh
122 As+ Arsenic cation 3PKh
123 PH phosphorus monohydride 3Σ-C∞v
124 AsH Arsenic monohydride 3ΣC∞v
125 AsH Arsenic monohydride 1ΣC∞v
126 AsH+ Arsenic monohydride cation 2ΠC∞v
127 NH2 Amino radical 2B1C2v
128 NH2+ Amino cation 3B1C2v
129 NH2+ Amino cation 1A1C2v
130 AsH2+ Arsenic dihydride cation 1A1C2v
131 NH3 Ammonia 1A1C3v
132 NH3- Ammonia anion 2A1C3v
133 NH3+ ammonia cation 2A2"D3h
134 PH3 Phosphine 1A1C3v
135 PH3+ Phosphine cation 2A1C3v
136 AsH3 Arsine 1A1C3v
137 AsH3+ Arsine cation 2A1C3v
138 AsH4+ Arsonium   
139 NH4 Ammonium radical   
140 NH4+ ammonium cation 1A1Td
141 PH4 Phosphoranyl radical   
142 PH4+ phosphonium cation   
143 O Oxygen atom 3SKh
144 O+ Oxygen atom cation 4SKh
145 S Sulfur atom 3PKh
146 S Sulfur atom   
147 S- Sulfur atom anion 2PKh
148 S+ Sulfur atom cation 4SKh
149 Se Selenium atom 3PKh
150 Se- Selenium atom anion 2PKh
151 Se+ Selenium atom cation 4SKh
152 OH Hydroxyl radical 2ΠC∞v
153 OH- hydroxide anion 1ΣC∞v
154 OH+ hydoxyl cation 3ΣC∞v
155 HS Mercapto radical 2ΠC∞v
156 HS- mercapto anion 1ΣC∞v
157 HS+ sulfur monohydride cation 3ΣC∞v
158 CrH Chromium hydride 6ΣC∞v
159 CrH+ Chromium hydride cation 5ΣC∞v
160 HSe Selenium monohydride 2ΠC∞v
161 HSe- selenium monohydride anion 1ΣC∞v
162 HSe+ selenium monohydride cation 3ΣC∞v
163 H2O Water 1A1C2v
164 H2O- water anion 2A1C2v
165 H2O- water anion 2A'Cs
166 H2O+ water cation 2B1C2v
167 HDO Water-d1 1A1C2v
168 H2S Hydrogen sulfide 1A1C2v
169 H2S- Hydrogen sulfide anion 2A'Cs
170 H2S+ Hydrogen sulfide cation 2B1C2v
171 H2Se Hydrogen selenide 1A1C2v
172 H2Se+ Hydrogen selenide cation 2B1C2v
173 H3O+ hydronium cation 1A1C3v
174 H3S+ Sulfonium cation 1A1C3v
175 H3Se+ Hydrogen Selenide, protonated 1A1C3v
176 F Fluorine atom 2PKh
177 F- Fluorine atom anion 1SKh
178 F+ Fluorine atom cation 3SKh
179 F+ Fluorine atom cation 1DKh
180 Cl Chlorine atom 2PKh
181 Cl- Chlorine atom anion 1SKh
182 Cl+ Chlorine atom cation 3PKh
183 Cl+ Chlorine atom cation 1DKh
184 Br Bromine atom 2PKh
185 Br- Bromine atom anion 1SKh
186 Br+ Bromine atom cation 3PKh
187 HF Hydrogen fluoride 1ΣC∞v
188 HF- hydrogen fluoride anion 2ΣC∞v
189 HF+ hydrogen fluoride cation 2ΠC∞v
190 HCl Hydrogen chloride 1ΣC∞v
191 HCl- hydrogen chloride anion 2ΣC∞v
192 HCl+ hydrogen chloride cation 2ΠC∞v
193 HBr hydrogen bromide 1ΣC∞v
194 HBr- hydrogen bromide anion 2ΣC∞v
195 HBr+ hydrogen bromide cation 2ΠC∞v
196 H2Cl+ dihydrogen monochloride cation 1A1C2v
197 H2Br+ protonated hydrogen bromide 2A1C2v
198 Ne Neon atom 1SKh
199 Ne Neon atom   
200 Ne+ Neon atom cation 2PKh
201 Ar Argon atom 1SKh
202 Kr Krypton atom 1SKh
203 Kr+ Krypton cation 2PKh
204 HeLi+ Helium Lithium cation   
205 NeH neon hydrogen 2ΣC∞v
206 ArH+ Argon hydride cation 1ΣC∞v
207 KrH+ Protonated Krypton 1ΣC∞v
208 H2Ar H2 Ar dimer 1ΣC∞v
209 Li2 Lithium diatomic 1ΣgD∞v
210 NaLi lithium sodium 1ΣC∞v
211 LiK Lithium Potassium 1ΣC∞v
212 Na2 Sodium diatomic 1ΣgD∞h
213 Na2- sodium diatomic anion 2ΣuD∞h
214 Na2+ sodium diatomic cation 2ΣgD∞h
215 NaK Sodium Potassium 1ΣC∞v
216 NaK+ Sodium Potassium diatomic cation 1
217 K2 Potassium diatomic 1ΣgD∞h
218 LiBe Lithium Beryllium 2ΣC∞v
219 LiMg Lithium magnesium 2ΣC∞v
220 NaBe Sodium Beryllium 2ΣC∞v
221 NaMg Sodium Magnesium 2ΣC∞v
222 Be2 Beryllium diatomic 1ΣgD∞h
223 Be2 Beryllium diatomic 3ΠgD∞h
224 BeMg Beryllium Magnesium 1ΣC∞v
225 Mg2 Magnesium diatomic 1ΣgD∞h
226 Ca2 Calcium diatomic 1ΣGD∞h
227 LiB Lithium boride 3ΠC∞v
228 LiAl Lithium Aluminum   
229 NaAl Sodium aluminum 1ΣC∞v
230 BeB Beryllium monoboride 2ΠC∞v
231 B2 Boron diatomic 3ΣgD∞h
232 B2 Boron diatomic 1ΣgD∞h
233 B2 Boron diatomic 5ΣuD∞h
234 B2+ Boron diatomic cation 2ΠD∞h
235 BAl Boron Aluminum 3ΣC∞v
236 BGa Boron Gallium 3ΣC∞v
237 AlGa Aluminum Gallium 3ΣC∞v
238 AlGa Aluminum Gallium 1ΣC∞v
239 Ga2 Gallium diatomic 3Piu 
240 HBBH Diborane(2) 3ΣGD∞h
241 LiBH4 Lithium borohydride 1A1C3v
242 B2H4 Diborane(4) D2d 1A1D2d
243 HBHHBH Diborane(4) C2V 1A1C2v
244 B2H6 Diborane 1AgD2h
245 B2H6+ Diborane cation   
246 Al2H6 dialane 1AGD2h
247 Ga2H6 digallane 1AGD2h
248 LiC Lithium Carbide 4ΣC∞v
249 BeC Beryllium Carbide 3Σ-C∞v
250 BeC Beryllium Carbide   
251 CaC Calcium monocarbide   
252 BC boron monocarbide 4Σ-C∞v
253 AlC Aluminum carbide 4ΣC∞v
254 BSi Boron silicide 4ΣC∞v
255 BSi Boron silicide 2ΣC∞v
256 C2 Carbon diatomic 1Σg+D∞h
257 C2 Carbon diatomic 3Σg- 
258 C2+ carbon diatomic cation 4ΣgD∞h
259 SiC silicon monocarbide 3ΣC∞v
260 SiC silicon monocarbide 1ΣC∞v
261 GeC Germanium monocarbide 1ΣC∞v
262 GeC Germanium monocarbide   
263 SiGe Silicon Germanium   
264 Ge2 Germanium diatomic 3ΣgD∞h
265 Ge2 Germanium diatomic 1ΣGD∞h
266 C2H Ethynyl radical 2ΣC∞v
267 C2H- Ethynyl anion 1ΣC∞v
268 C2H2 Acetylene 1ΣgD∞h
269 C2H2+ acetylene cation 2ΠuD∞h
270 C2H2+ acetylene cation   
271 CCH2 vinylidene 3B2C2v
272 H2CC- vinylidene anion   
273 HCCH- acetylene anion   
274 HCCH- acetylene anion   
275 Si2H2 disilyne   
276 Si2H2 disilyne   
277 Si2H2 disilyne   
278 Si2H2 disilyne   
279 CH3Li methyl lithium 1A1C3v
280 CH2BH methyleneborane 1A1C2v
281 C2H3 vinyl 2A'Cs
282 C2H3- vinyl anion 1A'Cs
283 C2H3+ vinyl cation 1A1C2V bridging H
284 C2H3+ vinyl cation 1A1C2V HCCH2
285 C2H4 Ethylene 1AgD2h
286 C2H4- Ethylene anion 2AgC2h
287 C2H4+ Ethylene cation 2B3D2
288 Si2H4 Disilene   
289 Si2H4 Disilene   
290 Si2H4 Disilene   
291 CH3BH2 methylborane 1A'Cs
292 C2H5 Ethyl radical 2A'Cs
293 C2H5- Ethyl anion 1A'Cs
294 C2H6 Ethane 1A1gD3d
295 C2H6 Ethane 1A1'D3h
296 C2H6+ ethane cation 2BgC2h
297 C2H6+ ethane cation 2AgCi
298 Si2H6 disilane 1EuD3d
299 GeH3CH3 methyl germane 1A1C3v
300 C2H7+ Ethane, protonated 1AC2
301 LiN Lithium Nitride 3ΣC∞v
302 LiP Lithium monophosphide   
303 LiP Lithium monophosphide   
304 BeN Beryllium mononitride 4ΣC∞v
305 BeN Beryllium mononitride 2ΠC∞v
306 BeN+ Beryllium mononitride cation 3ΣC∞v
307 BeN+ Beryllium mononitride cation 1ΣC∞v
308 MgN Magnesium Nitride   
309 MgN Magnesium Nitride   
310 BP Boron monophosphide 3ΠC∞v
311 BP Boron monophosphide 1ΣC∞v
312 AlP Aluminum monophosphide 3ΣC∞v
313 AlP Aluminum monophosphide 3ΠC∞v
314 AlP Aluminum monophosphide 1ΣC∞v
315 GaN Gallium mononitride 3ΠC∞v
316 GaN Gallium mononitride 1ΣC∞v
317 GaP Gallium monophosphide 3ΣC∞v
318 GaP Gallium monophosphide 1ΣC∞v
319 GaAs Gallium arsenide 3Π 
320 GaAs Gallium arsenide 1Σ 
321 BN boron nitride 3ΠC∞v
322 BN boron nitride 1ΣC∞v
323 CN Cyano radical 2ΣC∞v
324 CN- cyanide anion 1ΣC∞v
325 SiP Silicon monophosphide 2ΠC∞v
326 N2 Nitrogen diatomic 1ΣgD∞h
327 N2 Nitrogen diatomic   
328 N2- nitrogen diatomic anion 2ΠgD∞h
329 N2+ diatomic nitrogen cation 2ΣgD∞h
330 PN Phosphorus mononitride 1ΣC∞v
331 P2 Phosphorus diatomic 1ΣgD∞h
332 AsN Arsenic mononitride 1ΣC∞v
333 AsP Arsenic monophosphide 1ΣC∞v
334 HCN Hydrogen cyanide 1ΣC∞v
335 HCN+ hydrogen cyanide cation 2ΠC∞v
336 HNC+ hydrogen isocyanide cation   
337 HCP+ Phosphaethyne cation   
338 NNH+ Dinitrogen monohydride cation 1ΣC∞v
339 LiNH2 lithium amide   
340 HBNH Boranimine 1ΣC∞v
341 CNH2 Aminomethylidyne radical 2B2C2v
342 H2CN Dihydrogen cyanide radical 2B2C2v
343 HCNH methyleneazane 2A'CS cis
344 HCNH methyleneazane 2A'CS trans
345 H2NN Isodiazene   
346 N2H2 (E)-diazene 1AgC2h
347 N2H2 (Z)-Diazene 1A1C2v
348 N2H2+ trans-diazene cation 2AGC2h
349 CH2NH Methanimine 1A'Cs
350 CH2NH+ Methanimine cation   
351 CHNH2 aminomethylene   
352 CHNH2+ Aminocarbene cation   
353 CH2PH Phosphaethene 1A'Cs
354 BH2NH2 Boranamine   
355 CH2NH2+ methyleneamine cation 1A1C2v
356 N2H4 Hydrazine 1AC2
357 N2H4+ hydrazine cation 2AGC2h
358 CH3NH2 methyl amine 1A'Cs
359 CH3NH2+ methyl amine cation 2A'Cs
360 SiH3NH2 Silane, amino   
361 N2H5+ protonated hydrazine 1A'Cs
362 BH3PH3 borane phosphine   
363 BH3NH3 borane ammonia 1A1C3v
364 CH3NH3 methyl ammonium radical 2A1C3v
365 CH3PH3+ methyl phosphine, protonated 1A1C3v
366 NH3NH3 Ammonia Dimer 1AgC2h
367 NH3NH3 Ammonia Dimer 1A'Cs
368 N2H7+ ammonia ammonium dimer   
369 LiO lithium oxide 2ΣC∞v
370 LiS Lithium monosulfide 2ΠC∞v
371 LiS+ Lithium sulfide cation 3ΣC∞v
372 NaO sodium monoxide 2ΣC∞v
373 KO Potassium monoxide 2ΣC∞v
374 KO+ Potassium monoxide cation 3ΣC∞v
375 NaS Sodium sulfide 2ΠC∞v
376 LiSe Lithium monoselenide   
377 BeO beryllium oxide 1ΣC∞v
378 BeO+ Beryllium monoxide cation 2ΠC∞v
379 CaO Calcium monoxide 1ΣC∞v
380 CaS Calcium sulfide 1ΣC∞v
381 BO boron monoxide 2ΣC∞v
382 ScO Scandium monoxide 2ΣC∞v
383 GaO Gallium monoxide 2ΣC∞v
384 GaS Gallium monosulfide   
385 CO Carbon monoxide 1ΣC∞v
386 CO Carbon monoxide 3ΠC∞v
387 CO- carbon monoxide anion 2ΠC∞v
388 CO+ carbon monoxide cation 2ΣC∞v
389 SiO Silicon monoxide 1ΣC∞v
390 SiS silicon monosulfide 1ΣC∞v
391 TiO Titanium monoxide 3ΔC∞v
392 CSe Carbon monoselenide 1ΣC∞v
393 GeO Germanium monoxide 1ΣC∞v
394 GeO+ Germanium monoxide cation 2ΣC∞v
395 GeS Germanium monosulfide 1ΣC∞v
396 SiSe Silicon Monoselenide   
397 SiSe+ Silicon Monoselenide cation   
398 GeSe Germanium monoselenide   
399 NO Nitric oxide 2ΠC∞v
400 NO- nitric oxide anion 3ΣC∞v
401 NO+ nitric oxide cation 1ΣC∞v
402 NS Mononitrogen monosulfide 2ΠC∞v
403 NS- nitrogen sulfide anion 3ΣC∞v
404 PO Phosphorus monoxide 2ΠC∞v
405 PS phosphorus sulfide 2ΣC∞v
406 VO Vanadium monoxide 4Σ- 
407 NSe Nitrogen monoselenide 2ΠC∞v
408 AsS Arsenic monosulfide 2ΠC∞v
409 PSe Phosphorus monoselenide 2ΠC∞v
410 AsSe Arsenic monoselenide 2ΠC∞v
411 O2 Oxygen diatomic 3ΣgD∞h
412 O2 Oxygen diatomic 1ΔgD∞h
413 O2- oxygen diatomic anion 2ΠD∞h
414 O2-- dioxygen dianion   
415 O2+ diatomic oxygen cation 2ΠgD∞h
416 SO Sulfur monoxide 3ΣC∞v
417 SO Sulfur monoxide 1ΣC∞v
418 SO+ sulfur monoxide cation 2ΠC∞v
419 S2 Sulfur diatomic 3ΣgD∞h
420 SeO Selenium monoxide 3ΣC∞v
421 Se2 Selenium diatomic 3ΣgD∞h
422 LiOH lithium hydroxide 1ΣC∞v
423 KOH Potassium hydroxide 1ΣC∞v
424 BeOH beryllium monohydroxide 2A'Cs
425 BeOH beryllium monohydroxide 2ΣC∞v
426 HBO Boron hydride oxide 1ΣC∞v
427 HBS hydrogen boron sulfide 1ΣC∞v
428 COH Hydroxymethylidyne   
429 COH+ Carbon Monoxide, protonated 1ΣC∞v
430 HCO Formyl radical 2A'Cs
431 HCO- formyl anion 1A'Cs
432 HCO+ Formyl cation 1ΣC∞v
433 HNO Nitrosyl hydride 1A'Cs
434 HNO+ Nitrosyl hydride cation 2A'Cs
435 NOH Hydroxyimidogen 3A"Cs
436 NOH+ O-protonated nitric oxide 2A'Cs
437 HNS- Sulfur imide anion 2ACs
438 HO2 Hydroperoxy radical 2A"Cs
439 HO2+ Hydroperoxy cation 3A"Cs
440 HSO+ Sulfur Monoxide, S-protonated   
441 SOH Sulfur Hydroxide   
442 SOH+ Sulfur Monoxide, protonated   
443 HS2 Thiosulfeno radical 2A"Cs
444 H2CO Formaldehyde 1A1C2v
445 H2CO- formaldehyde anion 2A'Cs
446 H2CO- formaldehyde anion   
447 H2CO+ formaldehyde cation 2B2C2v
448 HOCH hydroxycarbene 1A'CS trans
449 HOCH hydroxycarbene 1A'CS cis
450 H2CS Thioformaldehyde 1A1C2v
451 H2CS- thioformaldehyde anion   
452 H2CS- thioformaldehyde anion   
453 H2CS+ thioformaldehyde cation 2B2C2v
454 H2CSe Selenoformaldehyde   
455 H2NO nitroxide 2B1C2v
456 H2NO nitroxide 2A'Cs
457 H2O2 Hydrogen peroxide 1AC2
458 H2O2 Hydrogen peroxide 1AgC2h
459 H2O2+ Hydrogen peroxide cation 2A1C2v
460 H2OO water oxide   
461 HOSH hydrogen thioperoxide   
462 H2S2 Disulfane 1AC2
463 H2S2+ hydrogen disulfide cation 2BgC2h
464 H2Se2 hydrogen diselenide   
465 CH2OH Hydroxymethyl radical 2AC1
466 CH2OH+ hydroxymethyl cation 1A'Cs
467 CH3O- methoxy anion 1A1C3v
468 CH3O+ Methoxy cation 3A1C3v
469 H2CSH+ Thioformaldehyde, protonated 1A'Cs
470 NH2OH hydroxylamine 1A'Cs
471 NH2OH+ Hydroxylamine cation   
472 NH3O Ammonia Oxide 1A1C3v
473 H2POH Phosphinous acid 1A1'CS trans
474 H2POH Phosphinous acid 1A1'CS cis
475 H3PO Phosphine oxide 1A1C3v
476 NH2SH Thiohydroxylamine   
477 NH2SH Thiohydroxylamine   
478 NH3S sulfidoazane   
479 H3O2+ hydrogen peroxide, protonated 1A'Cs
480 CH3OH Methyl alcohol 1A'Cs
481 CH3OH- Methyl alcohol anion 2A'Cs
482 CH3OH- Methyl alcohol anion 2A'CS eclipsed
483 CH3OH+ Methyl alcohol cation 2A"Cs
484 CH3OH+ Methyl alcohol cation 2AC1
485 CH3SH Methanethiol 1A'Cs
486 CH3SH+ Methanethiol cation 2A"Cs
487 SiH3OH silanol   
488 NH2OH2+ protonated hydroxylamine   
489 NH3OH+ N-protonated hydroxylamine   
490 H2OH2O water dimer 1A'Cs
491 CH3OH2+ Methanol, protonated 1A'Cs
492 CH3SH2+ protonated methylsulfide 1A'Cs
493 H5O2+ Dihydroxonium ion 1AC2
494 LiF lithium fluoride 1ΣC∞v
495 LiCl lithium chloride 1ΣC∞v
496 NaF sodium fluoride 1ΣC∞v
497 NaF+ sodium fluoride cation 2ΣC∞v
498 NaCl Sodium Chloride 1ΣC∞v
499 LiBr Lithium Bromide 1ΣC∞v
500 LiF+ lithium fluoride cation 2ΠC∞v
501 BeF- Beryllium monofluoride anion 1ΣC∞v
502 MgF+ magnesium fluoride cation 1ΣC∞v
503 TiCl Titanium Monochloride 4ΣC∞v
504 ZnF Zinc monofluoride 2ΣC∞v
505 CaBr Calcium monobromide   
506 BF Boron monofluoride 1ΣC∞v
507 AlF Aluminum monofluoride 1Σ+C∞v
508 AlCl Aluminum monochloride 1ΣC∞v
509 ScF Scandium monofluoride 1ΣC∞v
510 BBr Boron monobromide 1ΣC∞v
511 GaF Gallium monofluoride 1ΣC∞v
512 GaF+ Gallium monofluoride cation 2ΣC∞v
513 AlBr Aluminum monobromide   
514 GaCl Gallium monochloride 1ΣGC∞v
515 GaCl+ Gallium monochloride cation 2ΣC∞v
516 GaBr Gallium monobromide   
517 CF Fluoromethylidyne 2ΠC∞v
518 SiF silicon monofluoride 2ΠC∞v
519 SiF- silicon monofluoride anion 3ΣC∞v
520 SiF+ silicon monofluoride cation 1ΣC∞v
521 SiCl Clorosilylidyne 2ΠC∞v
522 CBr Carbon monobromide 2ΠC∞v
523 GeF Germanium monofluoride 2ΠC∞v
524 GeF+ Germanium monofluoride cation 1ΣC∞v
525 GeCl Germanium monochloride 2ΠC∞v
526 GeCl+ Germanium monochloride cation   
527 SiBr Silicon monobromide 2ΠC∞v
528 SiBr+ Silicon monobromide cation   
529 NCl nitrogen monochloride 3ΣC∞v
530 AsF Arsenic monofluoride 3ΣC∞v
531 AsF Arsenic monofluoride 1ΔC∞v
532 NBr nitrogen monobromide 3Σ-C∞v
533 AsCl Arsenic monochloride 3ΣC∞v
534 PBr Phosphorus monobromide   
535 FO Oxygen monofluoride 2ΠC∞v
536 ClO Monochlorine monoxide 2ΠC∞v
537 ClO+ chlorine monoxide cation 3ΣC∞v
538 SF Monosulfur monofluoride 2ΠC∞v
539 SF+ sulfur monofluoride cation 3ΣC∞v
540 SCl sulfur monochloride 2ΠC∞v
541 SCl+ sulfur monochloride cation 3ΣgC∞v
542 BrO Bromine monoxide 2ΠC∞v
543 BrO- Bromine monoxide anion 1ΣC∞v
544 BrO+ Bromine monoxide cation   
545 SeF Selenium monofluoride 2ΠC∞v
546 SBr Sulfur monobromide radical   
547 SBr+ Sulfur monobromide cation   
548 SeCl Selenium monochloride 2ΠC∞v
549 SeBr Selenium monobromide   
550 BrCl Bromine monochloride 1ΣC∞v
551 F2 Fluorine diatomic 1ΣgD∞h
552 F2- flourine diatomic anion 2ΣuD∞h
553 F2+ flourine diatomic cation 2ΠgD∞h
554 ClF Chlorine monofluoride 1Σ+C∞v
555 ClF+ clorine monofluoride cation 2ΠC∞v
556 Cl2 Chlorine diatomic 1ΣgD∞h
557 Cl2- chlorine diatomic anion 2ΣuD∞h
558 Cl2+ chlorine diatomic cation 2ΠgD∞h
559 BrF Bromine monofluoride 1ΣC∞v
560 Br2 Bromine diatomic 1ΣgD∞h
561 Br2- bromine diatomic anion 2ΣuD∞h
562 Br2+ bromine diatomic cation 2ΠgD∞h
563 HCF Fluoromethylene 1A'Cs
564 HCF Fluoromethylene 3A"Cs
565 HCCl Chloromethylene 1A'Cs
566 HCCl Chloromethylene 3A"Cs
567 HSiF fluorosilylene   
568 HSiCl Chlorosilylene   
569 HSiBr monobromosilylene   
570 CHBr bromomethylene 1A'Cs
571 CHBr bromomethylene 3A"Cs
572 HOF Hypofluorous acid 1A'Cs
573 HOCl hypochlorous acid 1A'Cs
574 HOCl+ hypochlorous acid cation   
575 HOBr Hypobromous acid 1A'Cs
576 HOBr+ Hypobromous acid cation 2A"Cs
577 F2H+ Fluorine, protonated 1A'Cs
578 FHF- Hydrogen difluoride anion 1ΣgD∞h
579 ClFH+ Chlorine fluoride, F-protonated   
580 FClH+ Chlorine fluoride, Cl-protonated   
581 Cl2H+ Chlorine, protonated 1A'Cs
582 CH2Br bromomethyl radical 2A'Cs
583 CH2Br bromomethyl radical   
584 CH2F fluoromethyl radical 2ACs
585 CH2F+ fluoromethyl cation   
586 CH2Cl+ chloromethyl cation   
587 CH2Cl chloromethyl radical 2A'Cs
588 CH2Cl chloromethyl radical 2B1C2v
589 NH2Cl chloramine 1A'Cs
590 CH3F+ methyl fluoride cation   
591 CD3F methylfluoride-d3 1A1C3v
592 CH3F Methyl fluoride 1A1C3v
593 CD3Cl methyl chloride d3 1A1C3v
594 CH3Cl Methyl chloride 1A1C3v
595 CH3Cl+ Methyl chloride cation   
596 SiH3F monofluorosilane 1A1C3v
597 SiH3Cl chlorosilane 1A1C1
598 CH3Br methyl bromide 1A1C3v
599 GeH3F monofluorogermane   
600 GeH3Cl monochlorogermane   
601 SiH3Br bromosilane 1A1C3v
602 NH3Cl+ protonated monochloroammonia   
603 CH3ClH+ methyl chloride, protonated   
604 NH4Cl Ammonium chloride   
605 LiNe+ Lithium Neon cation   
606 Ne2 Neon diatomic 1ΣgD∞h
607 Ne2+ Neon diatomic cation 2ΣuD∞h
608 Ar2 Argon diatomic 1SgD∞h
609 Ar2+ Argon diatomic cation 2ΣuD∞h
610 Li3 Lithium trimer 2B2C2v
611 Li3+ Lithium trimer cation 1A1'D3h
612 C3 carbon trimer 1ΣgD∞h
613 C3 carbon trimer 1A1C2v
614 SiC2 Silicon dicarbide   
615 C3H3 cyclopropenyl radical 2A'Cs
616 C3H4 cyclopropene 1A1C2v
617 CH2CCH2 allene 1A1D2d
618 CH3CCH propyne 1A'C3v
619 C3H5 Allyl radical 2A2C2v
620 C3H5 Allyl radical 2A"Cs
621 C3H5+ Allyl cation 1A1C2v
622 CH3CHCH 1-propenyl radical 2A'Cs
623 C3H6 Cyclopropane 1A1'D3h
624 CH2CHCH3 Propene 1A'Cs
625 C3H7 n-Propyl radical 2A"C1
626 C3H7+ cyclopropane, protonated   
627 CH3CHCH3 Isopropyl radical 2AC2
628 CH3CHCH3+ Isopropyl cation 1AC2
629 C3H8 Propane 1A1C2v
630 Si3H8 trisilane   
631 LiCN lithium cyanide 1ΣC*V LiCN
632 LiCN lithium cyanide 1A'Cs
633 LiCN lithium cyanide 1ΣC*V LiNC
634 NaCN Sodium Cyanide 1ΣC∞v
635 NaCN Sodium Cyanide 1ACs
636 NaCN Sodium Cyanide 1ΣC∞v
637 KCN Potassium cyanide 1ΣC∞v
638 KCN Potassium cyanide 1ΣC∞v
639 KCN Potassium cyanide 1A'Cs
640 ZnCN Zinc monocyanide 2ΣC∞v
641 ZnNC Zinc isocyanide 2ΣC∞v
642 AlCN Aluminum monocyanide   
643 AlNC Aluminum isocyanide   
644 CN2 3H-Diazirin-3-ylidene 1A1C2v
645 CNN Diazocarbene   
646 NCN Cyanoimidogen 3ΣgD∞h
647 NCN Cyanoimidogen 1ΣgD∞h
648 N3 azide radical 2ΠgD∞h
649 N3+ azide cation 3ΣgD∞h
650 N3+ azide cation 3ΣC∞v
651 HCCN cyanomethylene 3A"Cs
652 HCCN cyanomethylene 3ΣC∞v
653 HCCN cyanomethylene   
654 HN3 hydrogen azide 1A'Cs
655 HN3+ Hydrazoic acid cation   
656 HNCNH diiminomethane 1AC2
657 NH2CN cyanamide 1A1C2v
658 HNNNH+ 1,2-Triazadienium   
659 NH2NN+ hydrazoic acid, protonated   
660 CH3CN Acetonitrile 1A1C3v
661 CH3CN- acetonitrile anion 2EC3v
662 CH3CN- acetonitrile anion 2A'Cs
663 CH3CN+ Acetonitrile cation 2A"Cs
664 CHNCH2 2H-Azirine   
665 CHNHCH 1H-Azirine   
666 H2CCNH Ethenimine   
667 H2CNCH methyleneaminomethylene   
668 HCCNH2 Ethynamine   
669 HCNCH2+ 2H-Azirine cation   
670 HNCNH2+ diiminomethane, protonated 1A'Cs
671 NCNH3+ Cyanamide, protonated 1A1C3v
672 NH2CNH+ cyanamide, cn protonated   
673 NH3CN+ cyanamide, amine protonated   
674 CH2CHNH vinylazine 2A"CS cis
675 CH2CHNH vinylazine 2A"CS trans
676 CH3CHN methylmethaniminyl radical 2A'Cs
677 CH3CHNH ethanimine 1A'CS NH down
678 C2H5NH+ Protonated Aziridine 1A1C2v
679 C2H6N+ aziridine, protonated 1A1C2v
680 NH2CH2NH2 diaminomethane 1A1C2v
681 CH3CH2NH2 Ethylamine   
682 CH3PHCH3 dimethylphosphine 1A'Cs
683 (CH3)2NH2+ dimethylammonium cation 1A1C2v
684 CH3CH2NH3+ ethylamine, protonated 1A'Cs
685 Li2O dilithium oxide 1ΣgD∞h
686 Li2O+ dilithium oxide cation 2ΠD∞h
687 Li2S dilithium sulfide 1ΣGD∞h
688 Li2S dilithium sulfide 1A1C2v
689 Na2O disodium monoxide 1ΣgLinear
690 Na2O disodium monoxide 1A1C2v
691 Na2S Sodium sulfide   
692 Na2S Sodium sulfide   
693 LiO2 Lithium dioxide   
694 NaO2 Sodium superoxide   
695 CCO Dicarbon monoxide 3ΣC∞v
696 CCO Dicarbon monoxide 1ΠC∞v
697 NCO isocyanato radical 2ΠC∞v
698 N2O Nitrous oxide 1ΣC∞v
699 N2O- Nitrous oxide anion 2A'Cs
700 NNS Nitrogen sulfide 1ΣC∞v
701 PPO Phosphorus oxide phosphide 1ΣC∞v
702 CO2 Carbon dioxide 1ΣgD∞h
703 CO2+ Carbon dioxide cation 2ΠC∞v
704 OCS Carbonyl sulfide 1ΣC∞v
705 CS2 Carbon disulfide 1ΣgD∞h
706 CS2- Carbon disulfide anion 2A1C2v
707 TiO2 Titanium dioxide 1A1C2v
708 SiS2 Silicon disulfide 1ΣGD∞h
709 GeO2 Germanium dioxide 1ΣgD∞h
710 OCSe Carbonyl selenide 1ΣC∞v
711 SCSe Carbon sulfide selenide   
712 GeS2 Germanium disulfide 1ΣGD∞h
713 CSe2 Carbon diselenide 1A1D∞h
714 NO2 Nitrogen dioxide 2A1C2v
715 NO2+ Nitrogen dioxide cation 1ΣGD∞h
716 NSO sulfinyl amidogen   
717 SNO Nitrogen oxide sulfide   
718 AsO2 Aresenic dioxide 2A1C2v
719 O3 Ozone 1A1Cs
720 SO2 Sulfur dioxide 1A1C2v
721 SSO Disulfur monoxide 1A'Cs
722 S3 Sulfur trimer 1A1C2v
723 S3 Sulfur trimer   
724 S3- Sulfur trimer anion 2B1C2v
725 S3+ Sulfur trimer cation 2B2C2v
726 SeO2 Selenium dioxide 1A1C2v
727 SeO2+ Selenium dioxide cation 2A1C2v
728 HCCO ketenyl radical 2ΠC∞v
729 HCCO ketenyl radical 2A"Cs
730 HCNO fulminic acid 1ΣC∞v
731 HCNO fulminic acid 1A'Cs
732 HNCS Isothiocyanic acid   
733 HSCN thiocyanic acid 1A'Cs
734 HNNO+ Nitrous oxide, N-protonated 1A'Cs
735 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
736 HCOO formate neutral radical 2A'Cs
737 HOCO Hydrocarboxyl radical 1A'cis
738 HOCO Hydrocarboxyl radical 1A'trans
739 O3H+ protonated ozone 1A'Cs
740 O3H+ protonated ozone   
741 SO2H+ protonated sulfur dioxide 1A'Cs
742 C2H2O Oxirene 1A1C2v
743 CH2CO Ketene 1A1C2v
744 CH2CS Thioketene   
745 Be(OH)2 Beryllium hydroxide   
746 Be(OH)2 Beryllium hydroxide   
747 Mg(OH)2 Magnesium dihydroxide 1AC2
748 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
749 NH2NO Nitrosamide 1AC1
750 H2COO Dioxymethyl radical 2A'Cs
751 H2COO+ dioxymethyl cation 2A'Cs
752 HCOOH Formic acid 1A'Cs
753 HCOOH Formic acid   
754 H2O3 Hydrogen trioxide 1AC2
755 HSSSH trisulfane 1AC2
756 HSSSH trisulfane 1A'Cs
757 NaOCH3 Sodium methoxide 1A1C3v
758 CH2BOH hydroxy(methylene)borane 1A'Cs
759 BH3CO Borane carbonyl 1A1C3v
760 CH3BO Borane, methyloxo- 1A1C3v
761 CH2COH+ ketene, protonated   
762 CH2NOH formaldoxime 1A'Cs
763 CH3NO nitrosomethane 1A'Cs
764 CHONH2 formamide 1A'Planar
765 CHONH2 formamide 1ANon-Planar
766 CNOH3 1,2-oxaziridine 1AC1
767 HOCHNH hydroxymethylimine 1A'CS H all up
768 HOCHNH hydroxymethylimine 1A'CS OH down
769 HOCHNH hydroxymethylimine 1A'CS CH up
770 CHSNH2 thioformamide   
771 NHCHSH Methanimidothioic acid   
772 C2H4O Ethylene oxide 1A1C2v
773 C2H4O+ ethylene oxide cation   
774 CH3CHO Acetaldehyde 1A'Cs
775 CH3CHO+ acetaldehyde cation   
776 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
777 C2H4S Thiirane 1A1C2v
778 CH2CHSH Ethenethiol   
779 CH3CHS Thioacetaldehyde 1A'C1
780 H2CONH2+ protonated formamide 1A'Cs
781 NH2CHOH+ Formamide, O-protonated   
782 CH2(OH)2 methanediol 1AC2
783 CH3SSH Hydrogen methyl disulfide   
784 HSCH2SH Methanedithiol   
785 C2H4OH+ ethylene oxide, protonated 1A'Cs
786 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
787 CH2CH2OH 2-hydroxy ethyl radical 2AC1
788 CH3CH2O Ethoxy radical 2A'Cs
789 CH3CHOH 1-hydroxy-ethyl radical 2AC1
790 CH3CHOH+ acetaldehyde, protonated 1A'Cs
791 CH3OCH2 methoxymethyl radical 2AC1
792 NH2CH2OH aminomethanol   
793 CH3CH2OH Ethanol 1A'Cs
794 CH3OCH3 Dimethyl ether 1A1C2v
795 CH3CH2SH ethanethiol 1A'Cs
796 CH3CH2SH ethanethiol 1AC1
797 CH3SCH3 Dimethyl sulfide 1A1C2v
798 CH3SCH3+ dimethyl sulfide cation   
799 CH3SeCH3 dimethylselenide 1A1C2v
800 CuF2 Copper difluoride 2ΠgD∞h
801 CNF iso cyanogen fluoride 1ΣC∞v
802 BrCN Cyanogen bromide 1ΣC∞v
803 FBO Boron monofluoride monoxide   
804 BeF2 Beryllium fluoride 1ΣgD∞h
805 MgF2 Magnesium fluoride 1ΣgD∞h
806 BeCl2 Beryllium chloride 1ΣgD∞h
807 CaCl2 Calcium Chloride 1ΣgD∞h
808 BeBr2 Beryllium bromide   
809 CaBr2 Calcium dibromide   
810 FCO Carbonyl fluoride 2A'Cs
811 FCO+ Carbonyl fluoride cation 1ΣC∞v
812 ClCO carbonyl monochloride 2A'Cs
813 BF2 Boron difluoride radical 2A1C2v
814 FNO Nitrosyl fluoride 1A'Cs
815 ClNO Nitrosyl chloride 1A'Cs
816 FNS Thionitrosyl fluoride 1A'Cs
817 FSN Thiazyl fluoride 1A'Cs
818 OPCl Phosphorus oxychloride   
819 CF2 Difluoromethylene 1A1D∞h
820 CFCl chlorofluoromethylene 1A'Cs
821 SiF2 Silicon difluoride 1A1C2v
822 SiF2 Silicon difluoride 3B1C2v
823 SiF2+ Silicon difluoride cation 2A1C2v
824 GeF2 Germanium difluoride 1A1C2v
825 GeCl2 Germanium dichloride 1A1C2v
826 CBr2 dibromomethylene 1A1C2v
827 CBr2 dibromomethylene 3B1C2v
828 FOO+ Fluorine dioxide cation   
829 OClO Chlorine dioxide 2B1D∞h
830 OClO- Chlorine dioxide anion 1A'Cs
831 ClSO Sulfur chloride oxide 2A"Cs
832 BrOO Bromine dioxide   
833 OBrO Bromine dioxide radical 2B1C2v
834 PF2 Phosphorus difluoride   
835 PF2+ Phosphorus difluoride cation   
836 FClO chlorosyl fluoride 1A'Cs
837 ClOF Chlorine hypofluorite 1A'Cs
838 SF2 sulfur difluoride 1A1C2v
839 SF2- sulfur difluoride anion 2A'Cs
840 SF2- sulfur difluoride anion 2ΠD∞h
841 SCl2 Sulfur dichloride 1A1C2v
842 SeF2 Selenium difluoride   
843 SeCl2 Selenium Dichloride   
844 SBr2 Sulfur dibromide   
845 SeBr2 Selenium dibromide   
846 F3- trifluoride anion 1ΣgD∞h
847 Cl3- trichloride anion 1ΣgD∞h
848 Br3- tribromide anion   
849 SFCl Sulfur chloride fluoride   
850 HCCF Fluoroacetylene 1ΣC∞v
851 HCCCl Chloroacetylene 1ΣC∞v
852 HCCBr bromoacetylene 1ΣC∞v
853 HFCO+ formyl fluoride cation 2A'Cs
854 CHCl2 dichloromethyl radical 2B1C2v
855 CHCl2 dichloromethyl radical 2A'Cs
856 CHF2 difluoromethyl radical 2ACs
857 CHF2+ difluoromethyl cation   
858 CHFCl Chlorofluoromethyl radical   
859 CHFCl+ Chlorofluoromethyl cation   
860 CHCl2+ dichloromethyl cation   
861 CHBr2 dibromomethyl radical   
862 NHF2 difluoramine   
863 NHCl2 dichloroamine   
864 CH2F2 Methane, difluoro- 1A1C2v
865 SiH2F2 difluorosilane   
866 CH2Cl2 Methylene chloride 1A1C2v
867 CH2BrF Methane, bromofluoro- 1A'Cs
868 CH2BrCl Methane, bromochloro- 1A'Cs
869 CH2FI fluoroiodomethane   
870 CH2Br2 dibromomethane 1A1C2v
871 CH2I2 Diiodomethane   
872 SiH2Cl2 dichlorosilane 1A1C2v
873 CH3MgBr Methyl Magnesium Bromide   
874 CH2CHF Ethene, fluoro- 1A'Cs
875 CH2FOH fluoromethanol   
876 CH3OCl methyl hypochlorite 1A'Cs
877 CH2CH2Cl 2-chloroethyl radical 2A'Cs
878 CHClCH3 1-chloroethyl radical 2AC1
879 C2H5Br Ethyl bromide 1A'Cs
880 KrF2 Krypton difluoride 1ΣGD∞h
881 B4H10 Tetraborane(10) 1A1C2v
882 C4 Carbon tetramer 3ΣgD∞h
883 C4 Carbon tetramer   
884 C4H2 Diacetylene 1ΣgD∞h
885 C4H2+ diacetlyene cation 2ΠgD∞h
886 C4H4 cyclobutadiene 1AgD2h
887 C4H4 Tetrahedrane   
888 C4H6 1-Methylcyclopropene 1AC1
889 CH2CHCHCH2 1,3-Butadiene 1AC2
890 CHCCH2CH3 1-Butyne 1A'Cs
891 CH3CHCHCH2 methylallyl radical 2A"Cs
892 C4H8 methylcyclopropane 1A'Cs
893 CH2CHCH2CH3 1-Butene 1AC1
894 CH3CH2CH2CH3 Butane 1AgAnti
895 CH3CH2CH2CH3 Butane 1AGauche
896 Li3N trilithium nitride 1A'D3h
897 Li3N trilithium nitride 1A1C3v
898 C2N2 Cyanogen 1ΣgD∞h
899 As4 Arsenic tetramer 1A1Td
900 HCCCN+ Cyanoacetylene cation 2ΠC∞v
901 H2CNCN cyanamide, methylene   
902 HNCCNH Ethenediimine   
903 C3H3N+ acrylonitrile cation 2A"Cs
904 CH3N3 methyl azide 1A'Cs
905 NH2CCNH2 Diaminoacetylene 1AC2
906 NH2CCNH2 Diaminoacetylene 1A1D2d
907 NH2CH2CN Aminoacetonitrile 1A'Cs
908 CH3NHN2+ methyl azide, protonated 1AC1
909 C2H5CN ethyl cyanide 1A'Cs
910 CH5N3 Guanidine 1AC1
911 C4H6 Bicyclo[1.1.0]butane 1A1C2v
912 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
913 H2NCHCHNH2 diaminoethylene   
914 CH6N3+ guanidinium 1A1'D3h
915 CH6N3+ guanidinium 1A1D3
916 CH7N3 triaminomethane   
917 C4H8 cyclobutane 1A1D2d
918 NH2CH2CH2CH3 1-Propanamine 1A'Cs
919 P(CH3)3 trimethylphosphine 1A1C3v
920 N(SiH3)3 trisilylamine   
921 (CH3)3NH+ protonated trimethyl amine   
922 C3H7NH3+ n-propylamine, protonated 1A'Cs
923 K2O2 dipotassium dioxide   
924 C3O Tricarbon monoxide 1ΣC∞v
925 ONNO NO dimer 1Agtrans C2H
926 ONNO NO dimer 1A1cis C2V
927 S2N2 Disulfur dinitride 1AGD2h
928 CS3-- Carbonotrithioate   
929 NO3- nitrate anion 1A1'D3h
930 NO3+ nitrogen trioxide cation 1A1C2v
931 SO3 Sulfur trioxide 1A1'D3h
932 SO3-- Sulfate dianion   
933 SeO3 selenium trioxide 1A1'D3h
934 S4 Sulfur tetramer   
935 S4 Sulfur tetramer   
936 S4 Sulfur tetramer   
937 HNO3 Nitric acid 1A'Cs
938 HSO3 Hydroxysulfonyl radical 2AC1
939 NH2NO2 nitramide 1A'Cs
940 C3H2O Propadienal   
941 C3H2O Propadienal   
942 C2H2O2 Ethanedial 1AgC2h
943 H2CO3 Carbonic acid 1A1C2v
944 H2NO3+ Nitric Acid, Protonated 1A1C2v
945 H2SO3 Sulfurous acid 1A'Cs
946 C2H3NO Nitrosoethylene   
947 CH3NCO methylisocyante   
948 HOCH2CN cyanomethanol   
949 CH3NO2 Methane, nitro- 1A'Cs
950 NH2COOH Carbamic acid 1A'Cs
951 NH2COOH Carbamic acid 1AC1
952 H3AlO3 Aluminum hydroxide   
953 H3CO3+ carbonic acid, protonated 1A'C3h
954 CH2CHCHO Acrolein 1A'Cs
955 CH2CHCHO Acrolein   
956 NH2CONH2 Urea 1AC2
957 NH2CONH2 Urea 1A'Cs
958 NH2CONH2 Urea 1A1C2v
959 NH2COOH2+ Carbamic acid, O-protonated 1AC1
960 NH3COOH+ protonated Carbamic acid 1A'Cs
961 CH3COCH2 Acetonyl radical 2A"Cs
962 CH2C(OH)NH2 1-amino vinyl alchohol   
963 CH3C(OH)=NH Ethaninidic acid   
964 CH3CHNOH Acetaldoxime 1A'CS cis
965 HCONHCH3 N-methylformamide 1A'CS cis
966 HCONHCH3 N-methylformamide 1A'CS trans
967 CH3CSNH2 Ethanethioamide   
968 CH5N2O+ urea, N-protonated 1A'Cs
969 H2NCOHNH2+ urea, protonated 1A'Cs
970 C2H5OO ethylperoxy radical 2A'Cs
971 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
972 C3H5OH Cyclopropanol 1AC1
973 C3H6O 2-Propen-1-ol 1AC1
974 C3H6O Acetone enol 1A'Cs
975 C3H6O Oxetane 1A1C2v
976 C3H6O Oxetane 1A'Cs
977 CH3CH2CHO Propanal 1A'Cs
978 CH3COCH3 Acetone 1A1C2v
979 CH3COCH3- acetone anion 2A'Cs
980 CH3CSCH3 Thioacetone 1A1C2v
981 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
982 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
983 C3H7OH 1-Propanol   
984 CH3OC2H5 Ethane, methoxy- 1A'Cs
985 Li2F2 Lithium fluoride dimer   
986 FNO2 Nitryl fluoride 1A1C2v
987 FONO Nitrosyl hypofluorite 1A'CS cis
988 ClONO chlorine nitrite 1A'CS cis
989 CF2O Carbonic difluoride 1A1C2v
990 CF2O+ Carbonic difluoride cation   
991 Cl2CS Thiophosgene 1A1C2v
992 BF3 Borane, trifluoro- 1A'D3h
993 BF3+ boron trifluoride cation 2B2C2v
994 BF3+ boron trifluoride cation   
995 AlF3 Aluminum trifluoride 1A1'D3h
996 BClF2 Chlorodifluoroborane   
997 ScF3 Scandium trifluoride 1A1'D3h
998 BCl3 Borane, trichloro- 1A1'D3h
999 BCl3+ Boron Trichloride cation   
1000 GaF3 Gallium trifluoride 1A1'D3h
1001 GaCl3 Gallium trichloride 1A1'D3h
1002 BBr3 Boron tribromide 1A1'D3h
1003 CF3- Trifluoromethyl anion 1A1C3v
1004 CF3+ Trifluoromethyl cation 1A1'D3h
1005 CF2Cl difluorochloromethyl radical   
1006 SiF3 Silicon trifluoride radical 2A1C3v
1007 SiF3+ Silicon trifluoride cation 1A1'D3h
1008 CFCl2 dichlorofluoromethyl radical   
1009 CBr3 tribromomethyl radical   
1010 FOOF Perfluoroperoxide 1AC2
1011 ClO2F Chloryl fluoride 1A'Cs
1012 F2SO Thionyl Fluoride 1A'Cs
1013 ClOOCl Dichlorine dioxide 1AC2
1014 SSCl2 Thiothionyl chloride   
1015 NF3 Nitrogen trifluoride 1A1C3v
1016 NCl3 nitrogen trichloride 1A1C3v
1017 AsCl3 Arsenous trichloride 1A1C3v
1018 NBr3 Nitrogen Tribromide 1A1C3v
1019 PBr3 Phosphorus tribromide 1A1C3v
1020 SF3 Sulfur trifluoride 2A'Cs
1021 ClF3 Chlorine trifluoride 1A1'D3h
1022 ClF3 Chlorine trifluoride 1A1C2v
1023 HClO3 Chloric Acid 1A'Cs
1024 HClO3 Chloric Acid 1AC1
1025 CHF3 Methane, trifluoro- 1A1C3v
1026 SiHF3 trifluorosilane   
1027 CDCl3 trichloromethane-d 1A1C3v
1028 CHCl3 Chloroform 1A1C3v
1029 CHBrF2 Methane, bromodifluoro- 1A'Cs
1030 CHFClBr fluorochlorobromomethane 1AC1
1031 CHBrCl2 Methane, bromodichloro- 1A'Cs
1032 CHF2I difluoroiodomethane   
1033 CHBr2F dibromofluoromethane   
1034 CHFClI fluorochloroiodomethane   
1035 NF3H+ protonated nitrogen trifluoride 1A1C3v
1036 AsF3H+ Arsenic trifluoride, protonated   
1037 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1038 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1039 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1040 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1041 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1042 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1043 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1044 C2H4F2 1,2-difluoroethane 1AgC2H anti
1045 C2H4F2 1,2-difluoroethane 1AC2 gauche
1046 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1047 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1048 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1049 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1050 CH2BrCH2Cl 1-bromo-2-chloroethane   
1051 CH2BrCH2Cl 1-bromo-2-chloroethane   
1052 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1053 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1054 CH2CHCH2F Allyl Fluoride   
1055 CH2CHCH2F Allyl Fluoride   
1056 CH3CHCHF trans-1-Fluoro-1-propene   
1057 CH2FCH2OH 2-fluoroethanol   
1058 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1059 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1060 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1061 CH2FCH2CH3 1-Fluoropropane   
1062 CH3CHFCH3 2-Fluoropropane 1A'Cs
1063 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1064 CH3CH2CH2Br n-propyl bromide 1A'Cs
1065 CH3CHBrCH3 i-propyl bromide 1A'Cs
1066 B5H9 pentaborane9   
1067 C5H4 pentatetraene   
1068 C5H5 cyclopentadienyl radical 2B1C2v
1069 C5H6 Propellane 1A1D3h
1070 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1071 C5H8 1-pentyne 1A'Cs
1072 C5H8 Bicyclo[1.1.1]pentane   
1073 C5H8 Ethenylcyclopropane 1A'Cs
1074 CH2CHCH2CH2CH3 1-pentene 1AC1
1075 CH2N4 1H-Tetrazole 1A'Cs
1076 C3H3N2 imidazolyl radical 2B1C2v
1077 C3H3N2- imidizolyl anion 1A1C2v
1078 C4H4N pyrrolide radical 2A2C2v
1079 C4H4N- pyrrolide anion 1A1C2v
1080 C3H4N2 1H-Imidazole 1A'Cs
1081 C3H4N2 2H-Imidazole 1A1C2v
1082 C3H4N2 4H-Imidazole 1A'Cs
1083 C4H5N Pyrrole 1A1C2v
1084 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1085 C4H6N+ pyrrole, beta-protonated 1A'Cs
1086 C4H6N+ pyrrole, protonated 1A1C2v
1087 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1088 CH3CH2CH2CN Butanenitrile 1A'Cs
1089 NH(C2H5)2 diethylamine 1A'Cs
1090 NC4H12+ tetramethyl ammonium cation 1A1Td
1091 C3O2 Carbon suboxide 1ΣGD∞h
1092 B2O3 diboron trioxide   
1093 B2O3 diboron trioxide   
1094 MgCO3 Magnesium Carbonate 1A1C2v
1095 BeCO3 Beryllium Carbonate 1A1C2v
1096 ONONO Nitrosyl nitrite 1A1C2v
1097 HOONO2 peroxy nitric acid 1AC1
1098 HSO4- bisulfate anion 1A'Cs
1099 C3H2O2 Propiolic acid 1A'Cs
1100 CHOCOOH oxo acetic acid 1A'Cs
1101 CHOOCHO diformyl ether   
1102 H2SeO4 Selenic acid 1AC2
1103 C3H3NO Isoxazole 1A'Cs
1104 C3H3NO Oxazole 1A'Cs
1105 C3H3NS Thiazole   
1106 H3PO4 Phosphoric Acid 1AC3
1107 C4H4O Furan 1A1C2
1108 CH3COCCH 3-butyn-2-one 1A'Cs
1109 C4H4Se selenophene   
1110 C3H4O2 Methyl glyoxal 1A'Cs
1111 HOCHCCHOH allenediol 1AC2
1112 C2H4O3 1,2,3-trioxolane 1A'Cs
1113 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1114 CH3OCH2CN Methoxyacetonitrile 1AC1
1115 CH3SO2NH2 methanesulfonamide 1A'Cs
1116 CH2CHOCHCH2 Vinyl ether 1AC1
1117 CH2CHSCHCH2 Divinyl sulfide   
1118 CH3CH2COOH Propanoic Acid 1A'Cs
1119 HCOOC2H5 Ethyl formate 1A'Cs
1120 C2H6O2S Dimethyl sulfone 1A1C2v
1121 C4H8S Thiophene, tetrahydro- 1AC1
1122 C4H10O 1-Butanol 1A'Cs
1123 C4H10O Ethoxy ethane 1A1C2v
1124 C4H10O Methyl propyl ether 1AC1
1125 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1126 C4H9SH 1-Butanethiol   
1127 ClONO2 Chlorine nitrate 1A'Cs
1128 BrONO2 Bromine nitrate 1A'Cs
1129 SO2F2 Sulfuryl fluoride 1A1C2v
1130 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1131 CF2Cl2 difluorodichloromethane 1A1C2v
1132 TiF4 Titanium tetrafluoride 1A1Td
1133 CF3Br Bromotrifluoromethane 1A1C3v
1134 GeF4 Germanium tetrafluoride 1A1Td
1135 CCl4 Carbon tetrachloride 1A1Td
1136 CBrCl2F bromodichlorofluoromethane   
1137 CBrCl3 Methane, bromotrichloro- 1A1C3v
1138 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1139 GeCl4 Germanium Tetrachloride 1A1Td
1140 CBr2ClF dibromochlorofluoromethane   
1141 CBr2Cl2 dibromodichloromethane 1A1C2v
1142 CFBr3 fluorotribromomethane 1A1C3v
1143 CBr3Cl tribromochloromethane 1A1C3v
1144 CBr4 Carbon tetrabromide 1A1Td
1145 SiBr4 Silicon tetrabromide 1A1Td
1146 GeBr4 Germanium tetrabromide   
1147 ClOF3 Chlorine trifluoride oxide 1A'Cs
1148 SF4 Sulfur tetrafluoride 1A1C2v
1149 SeF4 Selenium tetrafluoride   
1150 SCl4 Sulfur tetrachloride   
1151 HClO4 perchloric acid 1ACs
1152 CF3OH trifluoromethanol 1A'Cs
1153 CH2ClCCCl 1,3-dichloropropyne   
1154 CHCl2CCH 3,3-dichloropropyne   
1155 CHCl2CHO dichloroacetaldehyde 1AC1
1156 CHCl2CHO dichloroacetaldehyde   
1157 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1158 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1159 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1160 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1161 SiCl3CH3 methyltrichlorosilane 1A1C3v
1162 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1163 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1164 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1165 CH2FCH2CH2F 1,3-difluoropropane   
1166 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1167 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1168 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1169 C2H2N2O Furazan   
1170 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1171 NH3BF3 Amminetrifluoroboron 1A1C3v
1172 C6H2 hexatriyne 1ΣgD∞h
1173 C6H5- phenyl anion 1A1C2v
1174 C6H6 Prismane   
1175 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1176 C6H6 Benzene 1A1gD6h
1177 C6H6 Benzvalene 1A1C2v
1178 C6H6 Dewar Benzene   
1179 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1180 C6H6 Trimethylenecycopropane 1A'D3h
1181 C6H7+ benzene, protonated 1A1C2v
1182 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1183 C6H10 1,5-Hexadiene 1AgC2
1184 C6H10 3-Hexyne 1A1C2v
1185 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1186 C6H12 (E)-2-Hexene 1AC1
1187 C6H12 (E)-hex-3-ene 1AGCi
1188 C6H12 (Z)-hex-2-ene 1AC1
1189 C6H12 (Z)-hex-3-ene 1AC2
1190 C6H12 2,3-dimethylbut-1-ene 1A'C2
1191 C6H12 hex-1-ene 1A'Cs
1192 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1193 C4H2N2 Fumaronitrile 1AgC2h
1194 C5H6N+ Pyridinium 1A1C2v
1195 C6H10 Bicyclo[3.1.0]hexane 1A'Cs
1196 Na2CO3 Sodium Carbonate 1A1C2v
1197 MgSO4 Magnesium Sulfate 1A1C2v
1198 N2O4 Dinitrogen tetroxide 1AgD2d
1199 C3H2O3 vinylene carbonate   
1200 C2H2O4 Oxalic Acid 1AgC2h
1201 C2H4N2S2 Ethanedithioamide 1AGC2h
1202 C2H4CO3 Ethylene carbonate 1A1C2v
1203 C2H4CO3 Ethylene carbonate 1AC2
1204 C2H4O4 Formic acid dimer 1AGC2h
1205 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1206 C5H6O 2H-Pyran   
1207 C5H6O 2-methylfuran 1A'Cs
1208 C5H6O 3-Methylfuran 1A'Cs
1209 C5H6O Pentadienal   
1210 C4H6O2 γ–Butyrolactone 1AC1
1211 C4H6O2 Crotonic Acid 1A'Cs
1212 C3H6O3 1,3,5-Trioxane 1A1C1
1213 C3H6S3 1,3,5-Trithiane 1A1C3v
1214 C4H7NO Ethoxyacetonitrile 1A'Cs
1215 C3H7ONO Propyl nitrite 1AC1
1216 C5H8O Cyclopentanone 1AC2
1217 C5H8O Methyl cyclopropyl ketone 1A'Cs
1218 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1219 C4H8O2 Ethyl acetate 1A'Cs
1220 C5H10O 2-methylbutyraldehyde 1AC1
1221 C5H10O 3-Pentanone 1A1C2v
1222 C4F2 difluorobutadiyne   
1223 ClCOClCO Oxalyl chloride 1AGC2h
1224 B2Cl4 Diboron tetrachloride 1A1D2
1225 C2ClF3 Ethene, chlorotrifluoro-   
1226 CF2CCl2 difluorodichloroethylene 1A1C2v
1227 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1228 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1229 C2Br4 tetrabromoethene   
1230 CF3OF Trifluoromethylhypofluorite 1A'Cs
1231 SiF5- silicon pentafluoride anion   
1232 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1233 PF5 Phosphorus pentafluoride 1A1'D3h
1234 SF5 Sulfur pentafluoride 2A1C4v
1235 SF5+ pentafluoro sulfur cation 1A1'D3h
1236 CF3CHO trifluoroacetaldehyde 1A'Cs
1237 CCl3CHO trichloroacetaldehyde 1A'Cs
1238 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1239 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1240 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1241 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1242 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1243 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1244 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1245 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1246 CF3COOH trifluoroacetic acid 1A'Cs
1247 C4H3ClO Furan, 2-chloro 1A'Cs
1248 C4H3ClO Furan,3-chloro 1A'Cs
1249 C4H8O2 Butanoic acid 1AC1
1250 C7H7 cycloheptatrienyl radical 2A2C2v
1251 C7H7+ cycloheptatrienyl cation 1A1'D7h
1252 C7H14 cycloheptane 1AC2
1253 CH(CN)3 tricyanomethane   
1254 HN=C=C(CN)2 Dicyanoketenimine   
1255 C6H15N triethylamine 1AC3
1256 C5H4O2 furfural 1A'OCCO cis
1257 C5H4O2 furfural 1A'OCCO trans
1258 C6H6O 2,5-Cyclohexadienone 1A1C2v
1259 HO2CCHNH2CH2OH Serine 1AC1
1260 C5H8O2 Acetylacetone 1AC2
1261 C7H10 Norbornene   
1262 C6H12O Oxepane   
1263 C3H7OC3H7 di-n-propyl ether 1A1C2v
1264 C3H7OC3H7 di-n-propyl ether 1AC2
1265 F2CCCF2 tetrafluoroallene   
1266 CF3COO- trifluoro acetate anion 1A'Cs
1267 CF3COF trifluoroacetyl fluoride 1A'Cs
1268 PF6 Hexafluorophosphate neutral 2B2C2v
1269 PF6- Hexafluorophosphate ion 1A1GOh
1270 SF6 Sulfur Hexafluoride 1A1GOh
1271 SeF6 Selenium hexafluoride 1A1GOh
1272 SF5Cl sulfur chloropentafluoride 1A1C4v
1273 CF3CHF2 pentafluoroethane 1A'Cs
1274 C8H6 Calicene 1A1C2v
1275 C8H6 benzocyclobutadiene 1A1C2v
1276 C8H6 Pentalene 1AgC2h
1277 C8H8 cubane 1A1GOh
1278 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1279 C8H16 cyclooctane 1A1D4d
1280 (CH3)3CC(CH3)3 tetramethylbutane 1A1D3d
1281 C6H12N2 Triethylenediamine 1A1D3
1282 S4N4 Tetrasulfur tetranitride   
1283 C6H5CHO benzaldehyde 1A'Cs
1284 C5H9NO2 Proline 1AC1
1285 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1286 C4F4 tetrafluorcyclobutadiene 1AGC2h
1287 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1288 CF3CF2Cl pentafluorochloroethane 1A'Cs
1289 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1290 C2Cl6 hexachloroethane 1A1gD3d
1291 C6H4F2 1,4-difluorobenzene 1AgD2h
1292 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1293 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1294 C6H4Cl2 1,4-dichlorobenzene   
1295 C6H5NO nitrosobenzene 1A'Cs
1296 C9H8 Indene 1A'Cs
1297 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1298 C9H12 n-propyl benzene 1A'Cs
1299 C9H20 Nonane 1A1C2v
1300 C(CN)4 tetracyanomethane 1A1Td
1301 C5H4N4 purine 1ACs
1302 C3H3N3O3 cyanuric acid 1A1'D3h
1303 CH3COC6H5 acetophenone 1AC1
1304 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1305 C3F6 hexafluoropropene   
1306 C6H3F3 Benzene trifluoride 123 1A1C2v
1307 C8H18O 1-Octanol   
1308 C10H8 Azulene 1A1C2v
1309 C10H8 naphthalene 1AgD2h
1310 C10H10 bullvalene   
1311 C6N4 Tetracyanoethylene 1AGD2h
1312 C10H22 Decane 1AGC2h
1313 C4F6 perfluorobutadiene 1AgC2h
1314 C4F6 perfluorobutadiene 1AC2
1315 B12H12-- Dodecahydrododecaborate(2-)   
1316 C12H8 biphenylene 1AgD2h
1317 C12H10 Heptalene 1AC2
1318 C6H12O6 Inositol 1A1GD3d
1319 S2F10 disulphur decafluoride   
1320 C13H10 Fluorene   
1321 C14H14 Bibenzyl 1AC2
1322 C12H10N2 azobenzene 1AGC2h
1323 C6H5COC6H5 benzophenone 1AC2
1324 C16H10 Pyrene 1AgD2h
1325 C19H16 Triphenylmethane 1AC3
1326 C24H12 Coronene 1A1GD6h
1327 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 Sn Tin atom sn  
52 Sn+ Tin cation sn+  
53 CH- methylidyne anion ch-  
54 CH+ Methylidyne cation ch+  
55 SiH2- silicon dihydride anion sih2-  
56 SiH2+ silicon dihydride cation sih2+  
57 SiH3- Silyl anion sih3-  
58 CH4+ Methane cation ch4+  
59 SiH4+ Silane cation sih4+  
60 SnH4 Stannane snh4  
61 N- Nitrogen atom anion n-  
62 P- Phosphorus atom anion p-  
63 P+ Phosphorus atom cation p+  
64 Sb Antimony atom sb  
65 NH Imidogen nh  
66 NH- Imidogen anion nh-  
67 NH+ imidogen cation nh+  
68 PH- phosphorus monohydride anion ph-  
69 PH+ phosphorus monohydride cation ph+  
70 SbH Antimony monohydride sbh  
71 ND2 Amidogen-d2 nd2  
72 NH2- amino anion nh2-  
73 PH2 Phosphino radical ph2  
74 PH2- Phosphino anion ph2-  
75 PH2+ Phosphino cation ph2+  
76 AsH2 Arsenic dihydride ash2  
77 ND3 Ammonia-d3 nd3  
78 SbH3 Stibine sbh3  
79 O- Oxygen atom anion o-  
80 Cr Chromium atom cr  
81 Te Tellurium atom te  
82 Te+ Tellurium atom cation te+  
83 DO Hydroxyl-d od  
84 DS Mercapto-d ds  
85 TeH Telluryl radical teh  
86 D2O Deuterium oxide d2o  
87 D2S Hydrogen sulfide-d2 d2s  
88 H2Te Hydrogen Telluride h2te  
89 Mn Manganese atom mn  
90 I Iodine atom iodine  
91 I- Iodine atom anion iodine-  
92 I+ Iodine atom cation iodine+  
93 DF Hydrofluoric acid-d df  
94 DCl Hydrochloric acid-d dcl  
95 HI Hydrogen iodide hi  
96 HI+ Hydrogen iodide cation hi+  
97 H2F+ dihydrogen fluoride cation h2f+  
98 H2I+ Iodonium h2i+  
99 Ne- Neon atom anion ne-  
100 Ar- Argon atom anion ar-  
101 Ar+ Argon atom cation ar+  
102 Fe Iron atom fe  
103 Xe Xenon atom xe  
104 NeH+ neon hydrogen cation neh+  
105 XeH+ Xenon, protonated xeh+  
106 Co Cobalt atom cobalt  
107 Ni Nickel atom ni  
108 Li2- lithium diatomic anion li2-  
109 Li2+ lithium diatomic cation li2+  
110 NaLi- lithium sodium anion lina-  
111 NaLi+ lithium sodium cation lina+  
112 Cu2 Copper diatomic cu2  
113 Be2- Beryllium diatomic anion be2-  
114 Be2+ Beryllium diatomic cation be2+  
115 Mg2- magnesium diatomic anion mg2-  
116 Mg2+ magnesium diatomic cation mg2+  
117 B2- Boron diatomic anion b2-  
118 Al2 Aluminum diatomic al2  
119 Al2- aluminum diatomic anion al2-  
120 Al2+ aluminum diatomic cation al2+  
121 BC- boron monocarbide anion bc-  
122 BC+ boron monocarbide cation bc+  
123 C2- carbon diatomic anion c2-  
124 SiC- silicon monocarbide anion sic-  
125 SiC+ silicon monocarbide cation sic+  
126 Si2 Silicon diatomic si2  
127 Si2- silcon diatomic anion si2-  
128 Si2+ silcon diatomic cation si2+  
129 C2H+ Ethynyl cation c2h+  
130 ZnCH2 Zinc methylene znch2  
131 CCH2 vinylidene vinylidene  
132 CuCH3 monomethyl copper cuch3  
133 ZnCH3 Zinc monomethyl znch3  
134 CH3CH methylmethylene ch3ch  
135 CH2SiH2 silaethylene ch2sih2  
136 C2H5+ Ethyl cation c2h5+  
137 CH3SiH3 methyl silane ch3sih3  
138 LiN+ Lithium Nitride cation lin+  
139 BeN- Beryllium mononitride anion ben-  
140 BN- boron nitride anion bn-  
141 AlN- aluminum mononitride anion aln-  
142 AlN+ aluminum mononitride cation aln+  
143 BN+ boron nitride cation bn+  
144 AlN Aluminum nitride aln  
145 CN+ Cyano cation cn+  
146 CP Carbon monophosphide cp  
147 CP- carbon monophosphide anion cp-  
148 CP+ carbon monophosphide cation cp+  
149 SiN Silicon nitride sin  
150 SiN- silicon mononitride anion sin-  
151 SiN+ silicon mononitride cation sin+  
152 SiP- Silicon monophosphide anion sip-  
153 SiP+ Silicon monophosphide cation sip+  
154 TiN Titanium mononitride tin  
155 PN- phosphorus nitride anion pn-  
156 PN+ phosphorus nitride cation pn+  
157 P2- phosphorus diatomic anion p2-  
158 P2+ phosphorus diatomic cation p2+  
159 SbN Antimony nitride sbn  
160 As2 Arsenic diatomic as2  
161 HNB hydrogen nitrogen boron hnb  
162 HNC hydrogen isocyanide hnc  
163 HCN- Hydrogen cyanide anion hcn-  
164 HCP Phosphaethyne hcp  
165 NNH Dinitrogen monohydride nnh  
166 HPO Hydrogen phosphorus oxide hpo  
167 HPO+ Hydrogen phosphorus oxide cation hpo+  
168 CNH2+ N-protonated hydrogen isocyanide cnh2+  
169 H2CN+ hydrocyanonium cation h2cn+  
170 HCNH+ N-protonated HCN hcnh+  
171 P2H4 Diphosphine p2h4  
172 CH3PH2 Methyl phosphine ch3ph2  
173 CH3NH3+ protonated methylamine ch3nh3+  
174 LiO- lithium oxide anion lio-  
175 LiO+ lithium oxide cation lio+  
176 NaO- sodium oxide anion nao-  
177 NaO+ sodium oxide cation nao+  
178 CuO Copper Monoxide cuo  
179 BeO- Beryllium monoxide anion beo-  
180 BeS beryllium sulfide bes  
181 MgO magnesium oxide mgo  
182 MgO- magnesium oxide anion mgo-  
183 MgO+ magnesium oxide cation mgo+  
184 MgS magnesium sulfide mgs  
185 MgS- magnesium sulfide anion mgs-  
186 MgS+ magnesium sulfide cation mgs+  
187 ZnO zinc monoxide zno  
188 ZnS Zinc sulfide zns  
189 BeS- Beryllium monosulfide anion bes-  
190 BeS+ Beryllium monosulfide cation bes+  
191 BO- boron monoxide anion bo-  
192 AlO Aluminum monoxide alo  
193 AlO- Aluminum monoxide anion alo-  
194 AlO+ aluminum monoxide cation alo+  
195 BS boron sulfide bs  
196 BS- boron monosulfide anion bs-  
197 BS+ boron monosulfide cation bs+  
198 AlS Aluminum sulfide als  
199 AlS- aluminum monosulfide anion als-  
200 AlS+ aluminum monosulfide cation als+  
201 BO+ boron monoxide cation bo+  
202 CS carbon monosulfide cs  
203 CS- carbon monosulfide anion cs-  
204 CS+ carbon monosulfide cation cs+  
205 SiO- silicon monoxide anion sio-  
206 SiO+ silicon monoxide cation sio+  
207 SiS- silicon monosulfide anion sis-  
208 SiS+ silicon monosulfide cation sis+  
209 CSe- Carbon monoselenide anion cse-  
210 CSe+ Carbon monoselenide cation cse+  
211 NS+ nitrogen sulfide cation ns+  
212 PO- phosphorus monoxide anion po-  
213 PO+ phosphorus monoxide cation po+  
214 PS- phosphorus monosulfide anion ps-  
215 PS+ phosphorus monosulfide cation ps+  
216 AsO Arsenic monoxide aso  
217 SO- sulfur monoxide anion so-  
218 S2- sulfur diatomic anion s2-  
219 S2+ sulfur diatomic cation s2+  
220 SeO- selenium monoxide anion seo-  
221 SeO+ selenium monoxide cation seo+  
222 SeS Selenium monosulfide ses  
223 SeS- selenium monosulfide anion ses-  
224 SeS+ selenium monosulfide cation ses+  
225 TeO Tellurium monoxide teo  
226 Se2- selenium diatomic anion se2-  
227 Se2+ selenium diatomic cation se2+  
228 Te2 Tellurium diatomic te2  
229 NaOH sodium hydroxide naoh  
230 MgOH magnesium hydroxide mgoh  
231 CaOH Calcium monohydroxide caoh  
232 HCS Thioformyl radical hcs  
233 HCS- Thioformyl anion hcs-  
234 HCS+ Thioformyl cation hcs+  
235 HNO- Nitrosyl hydride anion hno-  
236 HNS Sulfur imide hns  
237 HO2- Hydroperoxy anion ho2-  
238 CH3O Methoxy radical ch3o  
239 CH3S thiomethoxy ch3s  
240 CH3SeH Methane selenol ch3seh  
241 H2ONH3 Water Ammonia Dimer h2onh3  
242 LiCl- lithium chloride anion licl-  
243 LiCl+ lithium chloride cation licl+  
244 NaF- sodium fluoride anion naf-  
245 KF Potassium Fluoride kf  
246 NaCl- sodium chloride anion nacl-  
247 NaCl+ sodium chloride cation nacl+  
248 KCl Potassium Chloride kcl  
249 CuF Copper monofluoride cuf  
250 LiBr- lithium bromide anion libr-  
251 LiBr+ lithium bromide cation libr+  
252 CuCl Copper monochloride cucl  
253 NaBr Sodium Bromide nabr  
254 NaBr- sodium bromide anion nabr-  
255 NaBr+ sodium bromide cation nabr+  
256 KBr Potassium Bromide kbr  
257 LiI Lithium Iodide lii  
258 NaI Sodium Iodide nai  
259 KI Potassium Iodide ki  
260 LiF- lithium fluoride anion lif-  
261 BeF Beryllium monofluoride bef  
262 BeF+ Beryllium monofluoride cation bef+  
263 BeCl beryllium monochloride becl  
264 MgF Magnesium monofluoride mgf  
265 MgF- magnesium fluoride anion mgf-  
266 CaF Calcium monofluoride caf  
267 MgCl magnesium monochloride mgcl  
268 MgCl- magnesium monochloride anion mgcl-  
269 MgCl+ magnesium monochloride cation mgcl+  
270 CaCl calcium monochloride cacl  
271 ZnF- Zinc monofluoride anion znf-  
272 ZnF+ Zinc monofluoride cation znf+  
273 ZnCl Zinc monochloride zncl  
274 BeCl- beryllium monochloride anion becl-  
275 BeCl+ beryllium monochloride cation becl+  
276 BF- Boron monofluoride anion bf-  
277 BF+ Boron monofluoride cation bf+  
278 AlF- Aluminum monofluoride anion alf-  
279 AlF+ Aluminum monofluoride cation alf+  
280 BCl boron monochloride bcl  
281 BCl- boron monochloride anion bcl-  
282 BCl+ boron monochloride cation bcl+  
283 AlCl- aluminum monochloride anion alcl-  
284 AlCl+ aluminum monochloride cation alcl+  
285 AlI Aluminum monoiodide ali  
286 CF- carbon monofluoride anion cf-  
287 CF+ carbon monofluoride cation cf+  
288 CCl carbon monochloride ccl  
289 CCl- carbon monochloride anion ccl-  
290 CCl+ carbon monochloride cation ccl+  
291 SiCl- silicon monochloride anion sicl-  
292 SiCl+ silicon monochloride cation sicl+  
293 NF nitrogen fluoride nf  
294 NF- nitrogen monofluorine anion nf-  
295 NF+ nitrogen monofluoirde cation nf+  
296 NCl- nitrogen monochloride anion ncl-  
297 NCl+ nitrogen monochloride cation ncl+  
298 PF phosphorus monofluoride pf  
299 PF- phosphorus monofluoride anion pf-  
300 PF+ phosphorus monofluoride cation pf+  
301 PCl phosphorus chloride pcl  
302 PCl- phosphorus monochloride anion pcl-  
303 PCl+ phosphorus monochloride cation pcl+  
304 SbF Antimony monofluoride sbf  
305 SbCl Antimony monochloride sbcl  
306 FO- flourine oxide anion fo-  
307 FO+ fluorine monoxide cation fo+  
308 ClO- chlorine monoxide anion clo-  
309 SF- sulfur monofluoride anion sf-  
310 SCl- sulfur monochloride anion scl-  
311 IO Iodine monoxide io  
312 ClF- clorine monofluoride anion clf-  
313 BrF- bromine fluoride anion brf-  
314 BrF+ bromine fluoride cation brf+  
315 BrCl- bromine chloride anion brcl-  
316 BrCl+ bromine chloride cation brcl+  
317 IF Iodine monofluoride if  
318 ICl Iodine monochloride icl  
319 IBr Iodine monobromide ibr  
320 I2 Iodine diatomic i2  
321 I2+ Iodine diatomic cation i2+  
322 DOCl Hypochlorous acid-d docl  
323 HOI Hypoiodous acid hoi  
324 FHF Hydrogen difluoride fhf  
325 NH2F monofluoroamine nh2f  
326 H2F2 Hydrogen fluoride dimer h2f2  
327 CH3I methyl iodide ch3i  
328 SiH3I Silyl Iodide sih3i  
329 C3+ carbon trimer cation c3+  
330 C3H3 Propargyl radical propargyl  
331 C3H3- Propargyl anion c3h3-  
332 C3H3+ cyclopropenyl cation cpr+  
333 C3H3+ Propargyl cation c3h3+  
334 Zn(CH3)2 dimethyl zinc dmz  
335 SiH2(CH3)2 dimethylsilane dms  
336 CuCN Copper cyanide cucn  
337 N3- azide anion n3-  
338 HCNN diazomethyl radical hcnn  
339 CH2N2 diazirine ch2n2  
340 CH2NN diazomethane ch2nn  
341 CH3NC methyl isocyanide ch3nc  
342 NHCHNH2 aminomethanimine cn2h4  
343 C2H5N Aziridine c2h5n  
344 CH2CHNH2 aminoethene aminoethene  
345 CH2NCH3 N-methylmethanimine nmm  
346 NH2BHNH2 diaminoborane nh2bhnh2  
347 CH3NHCH3 Dimethylamine ch3nhch3  
348 NH2CH2NH3+ diaminoethane, protonated pdam  
349 CNO- fulminate cno-  
350 NCO- cyanate nco-  
351 SCN thiocyanato radical scn  
352 SCN- thiocyanide anion scn-  
353 BO2 Boron dioxide bo2  
354 BO2- Boron dioxide anion bo2-  
355 BO2+ Boron dioxide cation bo2+  
356 N2O+ Nitrous oxide cation n2o+  
357 CO2- Carbon dioxide anion co2-  
358 OCS+ Carbonyl sulfide cation cos+  
359 SiO2 silicon dioxide sio2  
360 CS2+ Carbon disulfide cation cs2+  
361 SCTe Carbon sulfide Telluride scte  
362 NO2- Nitrogen dioxide anion no2-  
363 PO2 Phosphorus dioxide po2  
364 PO2- Phosphorus dioxide anion po2-  
365 PO2+ Phosphorus dioxide cation po2+  
366 O3- Ozone anion o3-  
367 O3+ Ozone cation o3+  
368 SO2- Sulfur dioxide anion so2-  
369 SO2+ Sulfur dioxide cation so2+  
370 TeO2 Tellurium Dioxide teo2  
371 CS2H+ Carbon disulfide, protonated cs2h+  
372 HNCO Isocyanic acid hnco  
373 HOCN cyanic acid hocn  
374 HCO2- formate anion hco2-  
375 HNNO nitrosoazane hnno  
376 HOCO+ Hydrocarboxyl cation hoco+  
377 HNO2 Nitrous acid hno2  
378 HNO2+ nitrous acid cation hno2+  
379 CH2CO+ Ketene cation ch2co+  
380 HCCOH ethynol hccoh  
381 CH2O2 Dioxirane diox  
382 CH2CHO Vinyloxy radical ch2cho  
383 CH3CO Acetyl radical ch3co  
384 CH3CO- Acetyl anion ch3co-  
385 CH3CO+ acetyl cation ch3co+  
386 CH2OOH CH2OOH radical ch2ooh  
387 CH3OO methylperoxy radical ch3oo  
388 CH3OO- methylperoxy anion ch3oo-  
389 CH3OO+ methylperoxy cation ch3oo+  
390 CH2CHOH ethenol ch2choh  
391 NH3CHO+ Formamide, N-Protonated nh3cho+  
392 CH3OOH Methyl peroxide ch3ooh  
393 H2OH2CO water formaldehyde dimer h2oh2co  
394 CH3OHH2O methanol water dimer ch3ohh2o  
395 H2OCH3OH water methanol dimer h2och3oh  
396 ZnF2 Zinc difluoride znf2  
397 FCN Cyanogen fluoride fcn  
398 ClCN chlorocyanogen clcn  
399 ICN Cyanogen iodide icn  
400 MgCl2 Magnesium dichloride mgcl2  
401 ZnCl2 Zinc dichloride zncl2  
402 CaF2 Calcium difluoride caf2  
403 BrNO Nitrosyl bromide brno  
404 INO Nitrosyl iodide ino  
405 CF2- Difluoromethylene anion cf2-  
406 CF2+ Difluoromethylene cation cf2+  
407 CCl2 dichloromethylene ccl2  
408 CCl2- dichloromethylene anion ccl2-  
409 CCl2+ dichloromethylene cation ccl2+  
410 SiCl2 Dichlorosilylene sicl2  
411 FOO Dioxygen monofluoride radical foo  
412 ClOO chloroperoxy radical cloo  
413 ClOO+ chloroperoxy cation cloo+  
414 OClO+ Chlorine dioxide cation oclo+  
415 ClS2 Sulfur chloride cls2  
416 NF2 Difluoroamino radical nf2  
417 NF2+ Difluoroamino cation nf2+  
418 F2O Difluorine monoxide f2o  
419 SF2+ sulfur difluoride cation sf2+  
420 Cl2O Dichlorine monoxide cl2o  
421 BrOCl Bromine hypochlorite brocl  
422 BrOBr Bromine oxide brobr  
423 I3- triiodide i3-  
424 HCCF+ fluoroacetylene cation hccf+  
425 HFCO formyl fluoride hfco  
426 COHCl Formyl chloride cohcl  
427 COHBr Formyl bromide cohbr  
428 BHF2 Difluoroborane bhf2  
429 BHCl2 Borane, dichloro- bhcl2  
430 HOClO Chlorous acid hoclo  
431 CH2FCl fluorochloromethane ch2fcl  
432 CH2ClI chloroiodomethane ch2cli  
433 CH2BrI bromoiodomethane ch2bri  
434 CH2CHF+ fluoroethene cation ch2chf+  
435 C2H3Cl Ethene, chloro- ch2chcl  
436 C2H3Br vinyl bromide c2h3br  
437 C2H3I Vinyl iodide c2h3i  
438 C2H5F fluoroethane c2h5f  
439 CH3CH2Cl Ethyl chloride c2h5cl  
440 CH3SiFH2 fluoromethylsilane ch3sifh2  
441 C2H5I Ethyl iodide c2h5i  
442 XeF2 Xenon difluoride xef2  
443 C4+ Carbon tetramer cation c4+  
444 C2H3CCH 1-Buten-3-yne c2h3cch  
445 H2CCCCH2 Butatriene h2cccch2  
446 C4H6 Cyclobutene c822355  
447 C4H6 Methylenecyclopropane c6142730  
448 CH2CCHCH3 1,2-Butadiene butad12  
449 CH3CCCH3 2-Butyne c503173  
450 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
451 CH3CHCHCH3 2-Butene, (E)- bute2e  
452 CH3CHCHCH3 2-Butene, (Z)- bute2z  
453 B(CH3)3 trimethylborane bme3  
454 Al(CH3)3 trimethyl aluminum tma  
455 C(CH3)3 Tert-butyl radical tbutyl  
456 CH2CH(CH3)2 Isobutyl radical isobutyl  
457 CH3CHCH2CH3 2-Butyl radical butyl2  
458 CH3CH(CH3)CH3 Isobutane isobutane  
459 SiH(CH3)3 trimethylsilane trimsi  
460 C2N2+ Cyanogen cation c2n2+  
461 P4 Phosphorus tetramer p4  
462 HCCCN Cyanoacetylene hcccn  
463 C3H3N acrylonitrile ch2chcn  
464 C3H7N Cyclopropylamine cpram  
465 C3H7N Azetidine azet  
466 C2H8N2 Ethylenediamine ethdiam  
467 CH3NHNHCH3 dimethyl hydrazine dmh  
468 CH3CH(NH2)CH3 2-Propanamine pram2  
469 N(CH3)3 Trimethylamine trimeam  
470 As(CH3)3 trimethyl arsine tmas  
471 Li2O2 dilithium dioxide li2o2  
472 Na2O2 disodium dioxide na2o2  
473 B2O2 Diboron dioxide b2o2  
474 CO3 Carbon trioxide co3  
475 CO3-- carbonate co3--  
476 NO3 Nitrogen trioxide no3  
477 SO3- Sulfur trioxide anion so3-  
478 SO3+ Sulfur trioxide cation so3+  
479 TeO3 Tellurium trioxide teo3  
480 HCO3- bicarbonate anion hco3-  
481 C2H2CO cyclopropenone c2h2co  
482 HCCCHO 2-propynal hcccho  
483 C2H2O2+ Ethanedial cation c2h2o2+  
484 H2CS3 thiocarbonic acid h2cs3  
485 CH3COO- acetate anion ch3coo-  
486 CH3ONO Methyl nitrite ch3ono  
487 H3BO3 Boric acid h3bo3  
488 C3H4O 2-Propyn-1-ol c107197  
489 C3H4O allenol c9000071  
490 C3H4O Cyclopropanone cpone  
491 C3H4O Methylketene c6004440  
492 NH2CONH2+ Urea cation urea+  
493 NH2CSNH2 Thiourea thiourea  
494 C2H4O2 1,3-dioxetane c2h4o2  
495 CH3COOH Acetic acid ch3cooh  
496 CH3OCHO methyl formate ch3ocho  
497 CHOCH2OH hydroxy acetaldehyde haa  
498 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
499 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
500 HCOOHH2O Formic acid water dimer hcoohh2o  
501 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
502 CH3CONH2 Acetamide acetamide  
503 C3H6O Propylene oxide prox  
504 C3H6S Thietane thietane  
505 C3H6S Thiirane, methyl- methiirane  
506 C2H6O2 1,2-Ethanediol ethdiol  
507 CH3OOCH3 dimethylperoxide dmp  
508 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
509 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
510 CH3COHCH3+ acetone, protonated acetoneh+  
511 CH3CHOHCH3 Isopropyl alcohol isoproh  
512 C3H7SH 1-Propanethiol prsh  
513 CH3CHSHCH3 2-Propanethiol isoprsh  
514 CH3SCH2CH3 Ethane, (methylthio)- etsme  
515 H2OCH3OCH3 water dimethylether dimer h2och3och3  
516 Na2F2 Sodium Fluoride Dimer na2f2  
517 Na2Cl2 Disodium dichloride na2cl2  
518 C2F2 difluoroacetylene c2f2  
519 C2Cl2 dichloroacetylene c2cl2  
520 C2Cl2+ dichloroacetylene cation c2cl2+  
521 ClNO2 Nitryl chloride clno2  
522 BrONO Bromine nitrite brono  
523 N2F2 (Z)-Difluorodiazene n2f2_z  
524 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
525 COFCl Carbonic chloride fluoride cofcl  
526 CCl2O Phosgene cl2co  
527 COBr2 Carbonic dibromide cobr2  
528 BF3- Borane, trifluoro- anion bf3-  
529 AlF2Cl Aluminum chloride difluoride alclf2  
530 AlFCl2 Aluminum dichloride fluoride alcl2f  
531 AlCl3 Aluminum trichloride alcl3  
532 AlBr3 Aluminum Bromide albr3  
533 ClO3 Chlorine trioxide clo3  
534 ClO3- chlorate anion clo3-  
535 BrO3- Bromate anion bro3-  
536 CF3 Trifluoromethyl radical cf3  
537 CCl3 Trichloromethyl radical ccl3  
538 CCl3- Trichloromethyl anion ccl3-  
539 CCl3+ Trichloromethyl cation ccl3+  
540 SiCl3 trichlorosilyl radical sicl3  
541 SiCl3+ trichlorosilyl cation sicl3+  
542 FSSF Difluorodisulfane fssf  
543 S2F2 Thio-thionyl fluoride s2f2  
544 SOCl2 thionyl chloride socl2  
545 SeOCl2 selenium oxychloride seocl2  
546 NF3- Nitrogen trifluoride anion nf3-  
547 NF3+ Nitrogen trifluoride cation nf3+  
548 PF3 Phosphorus trifluoride pf3  
549 AsF3 Arsenic trifluoride asf3  
550 PCl3 Phosphorus trichloride pcl3  
551 SbF3 Antimony Trifluoride sbf3  
552 SbCl3 Antimony Trichloride sbcl3  
553 AsBr3 Arsenic tribromide asbr3  
554 NI3 Nitrogen triiodide ni3  
555 PI3 Phosphorus triiodide pi3  
556 ClSSCl Disulfur dichloride s2cl2  
557 BrF3 Bromine trifluoride brf3  
558 IF3 iodone trifluoride if3  
559 CHF2Cl difluorochloromethane chf2cl  
560 CHFCl2 fluorodichloromethane chfcl2  
561 SiHCl3 Trichlorosilane sihcl3  
562 CHCl2I dichloroiodomethane chcl2i  
563 CHClBr2 Methane, dibromochloro- chclbr2  
564 CHBr3 bromoform chbr3  
565 CHI3 Iodoform chi3  
566 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
567 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
568 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
569 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
570 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
571 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
572 C2H2Br2 1,1-dibromoethene c2h2br2  
573 CH2FCHO Fluoroacetaldehyde ch2fcho  
574 CH3COF Acetyl fluoride ch3cof  
575 CH3COCl Acetyl Chloride ch3cocl  
576 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
577 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
578 CH2CFCH3 2-fluoropropene 2fpro  
579 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
580 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
581 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
582 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
583 C3H9O+ trimethyl oxonium cation c3h9o+  
584 C5H5- cylopentadienyl anion c5h5-  
585 C5H6 1,3-Cyclopentadiene c542927  
586 C5H6 1-Buten-3-yne, 2-methyl- c78808  
587 C5H6 3-Penten-1-yne, (E)- c2004695  
588 C5H6 3-Penten-1-yne, (Z)- c1574409  
589 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
590 C5H6 Cyclopropylacetylene c6746947  
591 C5H7 1,3-pentadienyl radical pdyl  
592 C5H7 cyclopentenyl radical cpyl  
593 C5H8 1,2-Butadiene, 3-methyl- c598254  
594 C5H8 1,2-Pentadiene c591957  
595 C5H8 1,3-Butadiene, 2-methyl- c78795  
596 C5H8 1,3-Pentadiene, (E)- c2004708  
597 C5H8 1,4-Pentadiene c591935  
598 C5H8 2,3-Pentadiene c591968  
599 C5H8 Cyclobutane, methylene- c1120565  
600 C5H8 Cyclopentene c142290  
601 CH3CCCH2CH3 2-Pentyne 2pentyne  
602 C5H10 1-Butene, 2-methyl- c563462  
603 C5H10 2-Butene, 2-methyl- c513359  
604 C5H10 2-Pentene, (E)- c646048  
605 C5H10 2-Pentene, (Z)- c627203  
606 C5H10 Cyclopentane c287923  
607 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
608 C5H11 2-Methylbut-2-yl radical c4348350  
609 C5H12 Butane, 2-methyl- buta2  
610 C5H12 Pentane pentane  
611 C5H12 Propane, 2,2-dimethyl- neopentane  
612 Si(CH3)4 tetramethylsilane tms  
613 N2O3 Dinitrogen trioxide n2o3  
614 C3H2N2 Malononitrile c3h2n2  
615 C2H3N3 1H-1,2,4-Triazole c288880  
616 C3H4N2 1H-Pyrazole 1hpyraz  
617 C4H5N (E)-2-Butenenitrile c627269  
618 C4H5N (Z)-2-Butenenitrile c1190767  
619 C4H5N 2H-pyrrole pyrrole2  
620 C4H5N 3H-pyrrole pyrrole3  
621 C4H5N Cyclopropanecarbonitrile c5500210  
622 CH2CHCH2CN Allylcyanide ch2chch2cn  
623 C3H6N2 3-Aminopropionitrile c151188  
624 C5H8 Bicyclo[2.1.0]pentane c185944  
625 C5H8 Spiropentane c157404  
626 C4H9N Cyclobutylamine cbam  
627 C4H9N Pyrrolidine pyrrolidine  
628 C3H10N2 1,2-Diaminopropane diampr12  
629 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
630 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
631 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
632 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
633 C3O2+ Carbon suboxide cation c3o2+  
634 CaCO3 Calcium Carbonate caco3  
635 PO4--- phosphate po4---  
636 SO4-- sulfate so4--  
637 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
638 H2SO4 Sulfuric acid h2so4  
639 CH3C(O)OO acetyl peroxy radical ch3coo2  
640 CH3NO3 Methyl nitrate ch3no3  
641 C4H4O+ Furan cation furan+  
642 C4H4S Thiophene furans  
643 C3H4O2 β–Propiolactone beta  
644 C3H4O2 2-Propenoic acid propenoic2  
645 C3H4O2 propanedial propanedial  
646 C3H4O2 propenalol propenalol  
647 C2H4O3 trioxolane124 triox  
648 HOCH2COOH Hydroxyacetic acid hac  
649 CH2CHCONH2 Acrylamide c79061  
650 CH5N3S Hydrazinecarbothioamide c79196  
651 H2NCH2COOH Glycine glycine  
652 C4H6O cis-2-butenal butenal2c  
653 C4H6O Cyclobutanone cbutone  
654 C4H6O Furan, 2,3-dihydro- furan23h  
655 C4H6O Furan, 2,5-dihydro- furan25h  
656 CHOCHCHCH3 2-Butenal butenal2  
657 C4H6S Thiophene, 2,3-dihydro- thiop23h  
658 C4H6S Thiophene, 2,5-dihydro- thiop25h  
659 C2H6N2O Urea, methyl- c598505  
660 C3H6O2 1,3-Dioxolane dioxolane  
661 CH3COOCH3 methyl acetate aame  
662 CH3SSSCH3 dimethyl trisulfide c2h6s3  
663 C3H7NO dimethylformamide dmf  
664 C3H7NO Propanamide propanam  
665 C2H3OC2H5 Ethene, ethoxy- c109922  
666 C4H8O Cyclobutanol c2919235  
667 C4H8O Furan, tetrahydro- thf  
668 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
669 CH3COCH2CH3 2-Butanone buta2one  
670 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
671 CHOCH2CH2CH3 Butanal butanal  
672 C3H8O2 1,3-Propanediol c504632  
673 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
674 C3H8O2 Methane, dimethoxy- c109875  
675 C3H8O2 Propylene glycol c57556  
676 C3H8S2 1,3-Propanedithiol c109808  
677 C4H10O 1-Propanol, 2-methyl- c78831  
678 C4H10O 2-Butanol, (.+/-.)- butanol2  
679 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
680 C4H10O Propane, 2-methoxy- c598538  
681 C4H10O+ 1-Butanol cation butanol1+  
682 C2H5SC2H5 Diethyl sulfide etset  
683 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
684 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
685 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
686 FNO3 Fluorine nitrate fno3  
687 TiCl4 Titanium tetrachloride ticl4  
688 ClO4- perchlorate anion clo4-  
689 BF4- tetrafluoroboron anion bf4-  
690 ClFO3 Perchloryl fluoride clfo3  
691 SO2Cl2 Sulfuryl chloride so2cl2  
692 F3NO Nitrogen trifluoride oxide f3no  
693 F3PO Phosphoryl fluoride pf3o  
694 Cl3PO Phosphoryl chloride pcl3o  
695 CF4 Carbon tetrafluoride cf4  
696 SiF4 Silicon tetrafluoride sif4  
697 CFCl3 Trichloromonofluoromethane cfcl3  
698 CCl4+ Carbon tetrachloride cation ccl4+  
699 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
700 SiCl4 Silane, tetrachloro- sicl4  
701 CF3I trifluoroiodomethane cf3i  
702 CCl3I trichloroiodomethane ccl3i  
703 CFClBrI fluorochlorobromoiodomethane cfclbri  
704 CF2I2 difluorodiiodomethane cf2i2  
705 CCl2I2 dichlorodiiodomethane ccl2i2  
706 CBr3I tribromoiododmethane cbr3i  
707 CI4 tetraiodomethane ci4  
708 SiI4 silicon tetraiodide sii4  
709 C2HF3 Trifluoroethylene c2hf3  
710 C2HF3+ Trifluoroethylene cation c2hf3+  
711 CHClCCl2 Trichloroethylene chclccl2  
712 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
713 HSO3F Fluorosulfonic acid hso3f  
714 CHClCCHCl 1,3-dichloroallene chclcchcl  
715 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
716 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
717 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
718 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
719 NH3BCl3 Amminetrichloroboron nh3bcl3  
720 C3H5ClO Oxirane, (chloromethyl)- c106898  
721 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
722 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
723 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
724 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
725 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
726 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
727 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
728 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
729 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
730 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
731 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
732 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
733 C4H9F 1-fluorobutane butaf1  
734 CH3CHFCH2CH3 2-fluorobutane butaf2  
735 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
736 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
737 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
738 XeF4 Xenon tetrafluoride xef4  
739 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
740 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
741 C6H4 Benzyne benzyne  
742 C6H5 phenyl phenyl  
743 C6H6 2,4-Hexadiyne hexadiyne  
744 C6H6 3,4-Dimethylenecyclobutene cb34m  
745 C6H6+ Benzene cation c6h6+  
746 C6H8 (E)-hexa-1,3,5-triene c821078  
747 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
748 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
749 C6H8 1,3-Cyclohexadiene cyhexadiene13  
750 C6H8 1,4-Cyclohexadiene cyhexadiene14  
751 C6H8 3-Methylenecyclopentene c930267  
752 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
753 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
754 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
755 C6H10 1,3-Hexadiene, (E)- hexdi13e  
756 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
757 C6H10 1,4-Hexadiene, (E)- hexdi14t  
758 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
759 C6H10 1-Butyne, 3,3-dimethyl- c917920  
760 C6H10 1-Hexyne hexyne1  
761 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
762 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
763 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
764 C6H10 2-Hexyne c764352  
765 C6H10 cyclohexene cyclohexene  
766 C6H10 Cyclopentene, 1-methyl- c693890  
767 C6H10 Cyclopentene, 3-methyl- c1120623  
768 C6H10 Cyclopentene, 4-methyl- c1759815  
769 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
770 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
771 C6H12 (E)-3-methylpent-2-ene c616126  
772 C6H12 (Z)-3-methylpent-2-ene c922623  
773 C6H12 2,3-dimethyl-but-2-ene tmeet  
774 C6H12 3-methylenepentane c760214  
775 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
776 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
777 C6H12 Cyclohexane cyclohexane  
778 C6H12 Cyclopentane, methyl- c96377  
779 C6H12 Ethylcyclobutane c4806615  
780 C6H14 Butane, 2,2-dimethyl- buta22  
781 C6H14 Butane, 2,3-dimethyl- buta23  
782 C6H14 Hexane hexane  
783 C6H14 Pentane, 2-methyl- penta2  
784 C6H14 Pentane, 3-methyl- penta3  
785 C4N2 2-Butynedinitrile c4n2  
786 C2H2N4 sym-tetrazine ttz  
787 C3H3N3 1,3,5-Triazine triazine135  
788 CH3N5 5-Aminotetrazole c4418615  
789 C4H4N2 1,3-Diazine diazine13  
790 C4H4N2 Pyrazine pyrazine  
791 C4H4N2 Pyridazine pyridazine  
792 C4H4N2 Succinonitrile c110612  
793 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
794 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
795 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
796 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
797 C5H5N E-2,4-pentadienenitrile bdcn  
798 C5H5N Pyridine pyridine  
799 B3N3H6 borazine borazine  
800 C6H6 Fulvene fulvene  
801 C4H6N2 1H-Imidazole, 2-methyl- c693981  
802 C5H7N (E)-2-Pentenenitrile c26294984  
803 C5H7N (E)-3-Pentenenitrile c16529661  
804 C5H7N (Z)-2-Pentenenitrile c25899507  
805 C5H7N 1H-Pyrrole, 1-methyl- c96548  
806 C5H7N Cyclobutanecarbonitrile c4426113  
807 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
808 C5H9N Butanenitrile, 2-methyl- c18936179  
809 C5H9N Pentanenitrile c110598  
810 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
811 C5H11N Cyclopentanamine cypentam  
812 C5H11N Piperidine piper  
813 C4H12N2 1,2-Butanediamine c4426486  
814 C4H12N2 2-Methyl-1,2-propanediamine c811938  
815 Li2CO3 Lithium Carbonate li2co3  
816 C2O4-- oxalate anion c2o4  
817 C2H3NO3 Oxamic acid oxamic  
818 C4H4O2 2(5H)-Furanone furanone  
819 C4H4O2 2-Oxetanone, 4-methylene- c674828  
820 C2H4N2O2 Oxalamide oxalamide  
821 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
822 C3H4S3 1,3-Dithiolane-2-thione c822388  
823 C4H5NO 3-Methylisoxazole isox3m  
824 C4H5NO Isoxazole, 5-methyl- c5765446  
825 C4H5NS 4-Methylthiazole c693958  
826 C5H6S Thiophene, 2-methyl- c554143  
827 C5H6S Thiophene, 3-methyl- c616444  
828 C4H6O2 2,3-Butanedione c431038  
829 C4H6O2 2-Propenoic acid, methyl ester c96333  
830 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
831 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
832 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
833 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
834 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
835 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
836 C4H6OS Vinyl sulfoxide c1115157  
837 CH6N4S Carbonothioic dihydrazide thiacarb  
838 C2H6N2O2 (E)-Azodioxymethane c37765154  
839 C2H6N2O2 Dimethylnitroamine c4164287  
840 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
841 C2H6O3S Sulfurous acid, dimethyl ester c616422  
842 C4H7NO 2-Pyrrolidinone c616455  
843 C4H7NO Methacrylamide c79390  
844 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
845 HCONH2CN2H4 formamide aminomethanimine dimer d13  
846 CH3CH(CH3)ONO Isopropyl nitrite c541424  
847 CH3CH(NH2)COOH Alanine alanine  
848 CH3NHCH2COOH Sarcosine sarcosine  
849 NH2CH2CH2COOH β–alanine betaalanine  
850 NH2COOC2H5 Urethane urethane  
851 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
852 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
853 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
854 NH2CONHC2H5 Urea, ethyl- c625525  
855 C4H8O2 1,3-Dioxane dioxan13  
856 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
857 C4H8O2 1,4-Dioxane dioxan14  
858 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
859 C4H8OS s-Ethyl thioacetate c625605  
860 C3H8O3 1,2,3-Propanetriol glycerin  
861 C3H8O2S (Methylsulfonyl)ethane c594434  
862 C4H9NO Butanamide c541355  
863 C4H9NO Propanamide, 2-methyl- c563837  
864 C5H10O 2-Butanone, 3-methyl- c563804  
865 C5H10O 2H-Pyran, tetrahydro- c142687  
866 C5H10O 2-Pentanone mpk  
867 C5H10O Cyclopentanol c96413  
868 C5H10O Oxetane, 3,3-dimethyl- c6921353  
869 C5H10O Pentanal pal  
870 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
871 C5H10S 3-Ethylthio-1-propene c5296628  
872 C5H10S Cyclopentanethiol c1679078  
873 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
874 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
875 C4H10O2 1,1-Dimethoxyethane c534156  
876 C4H10O2 1,3-Butanediol budiol13  
877 C4H10O2 1,4-Butanediol budiol14  
878 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
879 C4H10OS Diethyl sulfoxide c70291  
880 C4H10S2 1,4-Butanedithiol budisl14  
881 C4H11NO Diethylhydroxylamine c3710847  
882 C5H12O 1-Butanol, 2-methyl- c137326  
883 C5H12O 1-Butanol, 3-methyl- c123513  
884 C5H12O 1-Pentanol pentanol1  
885 C5H12O 2-Butanol, 3-methyl- c598754  
886 C5H12O 2-Pentanol peol2  
887 C5H12O 3-Pentanol pentan3ol  
888 C5H12O Butane, 1-methoxy- meobu  
889 C5H12O Propane, 1-ethoxy- proet  
890 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
891 C5H12S 1-Butanethiol, 2-methyl- c1878188  
892 C5H12S 1-Butanethiol, 3-methyl- c541311  
893 C5H12S 1-Pentanethiol c110667  
894 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
895 C5H12S 2-Butanethiol, 2-methyl- c1679090  
896 C5H12S 2-Butanethiol, 3-methyl- c2084186  
897 C5H12S Butane, 1-(methylthio)- c628295  
898 C5H12S Ethyl propyl sulfide c4110503  
899 C5H12S Propane, 2-(ethylthio)- c5145993  
900 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
901 CF3CN Acetonitrile, trifluoro- cf3cn  
902 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
903 B2F4 Diboron tetrafluoride b2f4  
904 C2F4 Tetrafluoroethylene c2f4  
905 C2F4+ Tetrafluoroethylene cation c2f4+  
906 C2FCl3 fluorotrichloroethene c2fcl3  
907 C2Cl4 Tetrachloroethylene c2cl4  
908 AsF5 Arsenic pentafluoride asf5  
909 PCl5 Phosphorus pentachloride pcl5  
910 SbCl5 Antimony pentachloride sbcl5  
911 BrF5 bromine pentafluoride brf5  
912 ClF5 chlorinepentafluoride clf5  
913 IF5 pentafluoroiodine if5  
914 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
915 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
916 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
917 C4H8Cl2 1,4-Dichlorobutane c110565  
918 C4H8Cl2 Butane, 1,2-dichloro- c616217  
919 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
920 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
921 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
922 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
923 C5H11Cl Pentane, 1-chloro- pencl1  
924 C6H5CH2 benzyl radical benzyl  
925 C6H5CH3 toluene toluene  
926 C7H8 cycloheptatriene cht  
927 C7H8 Norbornadiene norbor  
928 C7H8 Quadricyclane qucy  
929 C7H12 Norbornane nor  
930 C7H16 2-methylhexane 2mhex  
931 C7H16 3-methylhexane hex3m  
932 C7H16 heptane heptane  
933 C6H7N 2-Methylpyridine mp  
934 C6H5NH2 aniline aniline  
935 C6H13N 2-Methylpiperidine pip2m  
936 C6H13N cyclohexanamine cham  
937 N2O5 Dinitrogen pentoxide n2o5  
938 C4H2O3 Maleic Anhydride malan  
939 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
940 C6H5O phenoxy radical phenoxy  
941 C5H5NO 2(1H)-Pyridinone c72762006  
942 C5H5NO 2(3H)-Pyridinone c9000048  
943 C5H5NO 2(5H)-Pyridinone c9000037  
944 C5H5NO 2-Pyridinol c109104  
945 C5H5NO 3(2H)-Pyridinone c9000004  
946 C5H5NO 3(4H)-Pyridinone c9000026  
947 C5H5NO 3(6H)-Pyridinone c9000015  
948 C5H5NO 3-Pyridinol c109002  
949 C5H5NO 4(1H)-Pryidinone c9000060  
950 C5H5NO 4(3H)-Pryidinone c9000059  
951 C5H5NO 4-Pyridinol c626642  
952 C6H5OH phenol phenol  
953 C6H6O 2,4-Cyclohexadienone c24599573  
954 C6H5SH Benzenethiol phsh  
955 C4H8O2S Sulfolane sulfolane  
956 CH(C2H3)3 trivinyl methane tvm  
957 C6H10O cyclohexanone chexo  
958 C6H12O hexanal c6h12o  
959 CF3COCl trifluoroacetyl chloride cf3cocl  
960 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
961 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
962 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
963 CCl3CHCl2 pentachloroethane ccl3chcl2  
964 C6H5F Fluorobenzene bzf  
965 C6H5Cl chlorobenzene bzcl  
966 C6H5Br bromobenzene bzbr  
967 C6H5CCH phenylacetylene phac  
968 C6H5CHCH2 Styrene styrene  
969 C8H8 cyclooctatetraene cot  
970 C6H5CH2CH3 Ethylbenzene etbz  
971 CH3C6H4CH3 meta-xylene mxylene  
972 CH3C6H4CH3 paraxylene pxylene  
973 C8H18 Octane c8h18  
974 C6H5CN phenyl cyanide phcn  
975 C4O4-- squarate dianion c4o4--  
976 S8 Octasulfur s8  
977 C6H4O2 parabenzoquinone pbq  
978 C4H4N2O2 Uracil uracil  
979 C6H5OCH3 Anisole anisole  
980 C6H12O2 Methyl pivalate c598981  
981 C6H12O2 Hexanoic acid hexa  
982 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
983 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
984 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
985 C2F6 hexafluoroethane c2f6  
986 IF7 Iodine heptafluoride if7  
987 C6H4F2 metadifluorobenzene mdfb  
988 C6H4F2 orthodifluorobenzene odfb  
989 C8H7N Indole indole  
990 C6H5NO2 Nitrobenzene c6h5no2  
991 C6H5COOH benzoic acid benzo  
992 C10H16 adamantane adamantane  
993 C6N4- tetracyanoethylene anion tcne-  
994 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
995 C3F8 perfluoropropane c3f8  
996 Fe(CO)5 Iron pentacarbonyl ipc  
997 Fe(C5H5)2 ferrocene fecp2  
998 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
999 C12H8 Acenaphthylene acenaph  
1000 C12H10 biphenyl biphenyl  
1001 C6F6 hexafluorobenzene c6f6  
1002 C14H10 Anthracene anth  
1003 C14H10 Phenanthrene phenanthrene  
1004 C18H12 Tetracene tetracene