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List of which calculations are completed at PBE1PBE /aug-cc-pVTZ

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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 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 CuH Copper monohydride 1ΣC∞v
21 Be Beryllium atom 1SKh
22 Be+ Beryllium atom cation 2SKh
23 Mg Magnesium atom 1SKh
24 Mg+ Magnesium atom cation 2SKh
25 BeH beryllium monohydride 2ΣC∞v
26 MgH magnesium monohydride 2ΣC∞v
27 TiH Titanium monohydride 4ΦC∞v
28 ZnH+ Zinc, protonated   
29 BeH2 beryllium dihydride 1ΣgD∞h
30 BeH2+ Beryllium dihydride cation 2ΣC∞v
31 BeH2+ Beryllium dihydride cation 2ΣuD∞h
32 BeH2+ Beryllium dihydride cation   
33 MgH2 magnesium dihydride 1ΣgD∞h
34 B Boron atom 2PKh
35 B Boron atom 4PKh
36 B+ Boron atom cation 1SKh
37 Al Aluminum atom 2PKh
38 Al- Aluminum atom anion 3PKh
39 Al+ Aluminum atom cation 1SKh
40 Sc Scandium atom 2DKh
41 Sc+ Scandium cation 3DKh
42 Ga Gallium atom 2P 
43 Ga- Gallium atom anion 3POh
44 Ga+ Gallium atom cation 1S 
45 BH Boron monohydride 1ΣC∞v
46 BH Boron monohydride 3ΠC∞v
47 BH- boron monohydride anion 4ΣC∞v
48 ScH Scandium monohydride 1ΣC∞v
49 ScH+ Scandium monohydride cation 2ΣC∞v
50 GaH Gallium monohydride 1ΣC∞v
51 GaH+ Gallium monohydride cation 2ΣC∞v
52 BH2- boron dihydride anion 3B1C2v
53 BH2- boron dihydride anion 1A1C2v
54 BH2+ Boron dihydride cation 1ΣgD∞h
55 BH3 boron trihydride 1A1'D3h
56 BH3+ boron trihydride cation 2B2C2v
57 BH3+ boron trihydride cation  C2v
58 AlH3 aluminum trihydride 1A1'D3h
59 AlH3- aluminum trihydride anion  C3v
60 ScH3 Scandium trihydride 1A1'D3h
61 ScH3 Scandium trihydride 1A1C3v
62 GaH3 Gallium trihydride 1A1'D3h
63 BH4 borohydride 2B2C2v
64 BH4- borohydride anion 1A1Td
65 C Carbon atom 3P0Kh
66 C Carbon atom 3P1Kh
67 C- Carbon atom anion 2DKh
68 C+ Carbon atom cation 2PKh
69 Si Silicon atom 3PKh
70 Si Silicon atom 1SKh
71 Si- Silicon atom anion 4SKh
72 Si+ Silicon atom cation 2PKh
73 Ge Germanium atom 3PKh
74 Ge- Germanium anion 4SKh
75 Ge+ Germanium cation 2PKh
76 CH Methylidyne 2Π1/2C∞v
77 SiH Silylidyne 2ΠC∞v
78 SiH- silicon monohydride anion 3ΣC∞v
79 SiH+ silicon monohydride cation 1ΣC∞v
80 GeH germylidene 2ΠC∞v
81 GeH+ Germaniun monohyrdide cation 1ΣC∞v
82 CH2 Methylene 3B1C2v
83 CH2 Methylene 3ΣGD∞h
84 CH2 Methylene 1A1C2v
85 CH2- methylene anion 2B1C2v
86 CH2+ methylene cation 2A1C2v
87 CH2+ methylene cation 2ΠD∞h
88 SiH2 silicon dihydride 1A1C2v
89 SiH2 silicon dihydride 3B1C2v
90 GeH2 germylene 1A1C2v
91 GeH2- germylene anion 2B1C2v
92 CH3 Methyl radical 2A1D3h
93 CH3- methyl anion 1A1C3v
94 CH3+ methyl cation 1A1'D3h
95 SiH3 Silyl radical 2A1C3v
96 SiH3+ Silyl cation 1A1'D3h
97 GeH3 Germyl radical 2A1C3v
98 GeH3+ germyl cation 1A1'D3h
99 CD4 methane-d4 1A1Td
100 CH2D2 methane-d2 1A1C2v
101 CH3D methane-d 1A1C3v
102 CH4 Methane 1A1Td
103 CH4- Methane anion 2A1Td
104 CH4- Methane anion 2A1C3v
105 CHD3 methane-d3 1A1C3v
106 SiH2D2 silane-d2   
107 SiH4 Silane 1A1Td
108 GeH4 Germane 1A1Td
109 SiH5+ Silane, protonated   
110 N Nitrogen atom 4SKh
111 N Nitrogen atom 2DKh
112 N+ Nitrogen atom cation 3PKh
113 P Phosphorus atom 4SKh
114 V Vanadium atom 4FKh
115 V+ Vanadium atom cation 5DKh
116 As Arsenic atomic 4SKh
117 As- Arsenic anion 3PKh
118 As+ Arsenic cation 3PKh
119 PH phosphorus monohydride 3Σ-C∞v
120 AsH Arsenic monohydride 3ΣC∞v
121 AsH Arsenic monohydride 1ΣC∞v
122 AsH+ Arsenic monohydride cation 2ΠC∞v
123 NH2 Amino radical 2B1C2v
124 NH2+ Amino cation 3B1C2v
125 NH2+ Amino cation 1A1C2v
126 AsH2+ Arsenic dihydride cation 1A1C2v
127 NH3 Ammonia 1A1C3v
128 NH3- Ammonia anion 2A1C3v
129 NH3+ ammonia cation 2A2"D3h
130 PH3 Phosphine 1A1C3v
131 PH3+ Phosphine cation 2A1C3v
132 AsH3 Arsine 1A1C3v
133 AsH3+ Arsine cation 2A1C3v
134 AsH4+ Arsonium   
135 NH4 Ammonium radical   
136 NH4+ ammonium cation 1A1Td
137 PH4 Phosphoranyl radical   
138 PH4+ phosphonium cation   
139 O Oxygen atom 3SKh
140 O+ Oxygen atom cation 4SKh
141 S Sulfur atom 3PKh
142 S Sulfur atom   
143 S- Sulfur atom anion 2PKh
144 S+ Sulfur atom cation 4SKh
145 Se Selenium atom 3PKh
146 Se- Selenium atom anion 2PKh
147 Se+ Selenium atom cation 4SKh
148 OH Hydroxyl radical 2ΠC∞v
149 OH- hydroxide anion 1ΣC∞v
150 OH+ hydoxyl cation 3ΣC∞v
151 HS Mercapto radical 2ΠC∞v
152 HS- mercapto anion 1ΣC∞v
153 HS+ sulfur monohydride cation 3ΣC∞v
154 CrH Chromium hydride 6ΣC∞v
155 CrH+ Chromium hydride cation 5ΣC∞v
156 HSe Selenium monohydride 2ΠC∞v
157 HSe- selenium monohydride anion 1ΣC∞v
158 HSe+ selenium monohydride cation 3ΣC∞v
159 H2O Water 1A1C2v
160 H2O- water anion 2A1C2v
161 H2O- water anion 2A'Cs
162 H2O+ water cation 2B1C2v
163 HDO Water-d1 1A1C2v
164 H2S Hydrogen sulfide 1A1C2v
165 H2S- Hydrogen sulfide anion 2A'Cs
166 H2S+ Hydrogen sulfide cation 2B1C2v
167 H2Se Hydrogen selenide 1A1C2v
168 H2Se+ Hydrogen selenide cation 2B1C2v
169 H3O+ hydronium cation 1A1C3v
170 H3S+ Sulfonium cation 1A1C3v
171 H3Se+ Hydrogen Selenide, protonated 1A1C3v
172 F Fluorine atom 2PKh
173 F- Fluorine atom anion 1SKh
174 F+ Fluorine atom cation 3SKh
175 F+ Fluorine atom cation 1DKh
176 Cl Chlorine atom 2PKh
177 Cl- Chlorine atom anion 1SKh
178 Cl+ Chlorine atom cation 3PKh
179 Cl+ Chlorine atom cation 1DKh
180 Br Bromine atom 2PKh
181 Br- Bromine atom anion 1SKh
182 Br+ Bromine atom cation 3PKh
183 HF Hydrogen fluoride 1ΣC∞v
184 HF- hydrogen fluoride anion 2ΣC∞v
185 HF+ hydrogen fluoride cation 2ΠC∞v
186 HCl Hydrogen chloride 1ΣC∞v
187 HCl- hydrogen chloride anion 2ΣC∞v
188 HCl+ hydrogen chloride cation 2ΠC∞v
189 HBr hydrogen bromide 1ΣC∞v
190 HBr- hydrogen bromide anion 2ΣC∞v
191 HBr+ hydrogen bromide cation 2ΠC∞v
192 H2Cl+ dihydrogen monochloride cation 1A1C2v
193 H2Br+ protonated hydrogen bromide 2A1C2v
194 Ne Neon atom 1SKh
195 Ne Neon atom   
196 Ne+ Neon atom cation 2PKh
197 Ar Argon atom 1SKh
198 Kr Krypton atom 1SKh
199 Kr+ Krypton cation 2PKh
200 HeLi+ Helium Lithium cation   
201 NeH neon hydrogen 2ΣC∞v
202 ArH+ Argon hydride cation 1ΣC∞v
203 KrH+ Protonated Krypton 1ΣC∞v
204 H2Ar H2 Ar dimer 1ΣC∞v
205 Li2 Lithium diatomic 1ΣgD∞v
206 NaLi lithium sodium 1ΣC∞v
207 Na2 Sodium diatomic 1ΣgD∞h
208 Na2- sodium diatomic anion 2ΣuD∞h
209 Na2+ sodium diatomic cation 2ΣgD∞h
210 LiBe Lithium Beryllium 2ΣC∞v
211 LiMg Lithium magnesium 2ΣC∞v
212 NaBe Sodium Beryllium 2ΣC∞v
213 NaMg Sodium Magnesium 2ΣC∞v
214 Be2 Beryllium diatomic 1ΣgD∞h
215 Be2 Beryllium diatomic 3ΠgD∞h
216 BeMg Beryllium Magnesium 1ΣC∞v
217 Mg2 Magnesium diatomic 1ΣgD∞h
218 LiB Lithium boride 3ΠC∞v
219 LiAl Lithium Aluminum   
220 NaAl Sodium aluminum 1ΣC∞v
221 BeB Beryllium monoboride 2ΠC∞v
222 B2 Boron diatomic 3ΣgD∞h
223 B2 Boron diatomic 1ΣgD∞h
224 B2 Boron diatomic 5ΣuD∞h
225 B2+ Boron diatomic cation 2ΠD∞h
226 BAl Boron Aluminum 3ΣC∞v
227 BGa Boron Gallium 3ΣC∞v
228 AlGa Aluminum Gallium 3ΣC∞v
229 AlGa Aluminum Gallium 1ΣC∞v
230 Ga2 Gallium diatomic 3Piu 
231 HBBH Diborane(2) 3ΣGD∞h
232 LiBH4 Lithium borohydride 1A1C3v
233 B2H4 Diborane(4) D2d 1A1D2d
234 HBHHBH Diborane(4) C2V 1A1C2v
235 B2H6 Diborane 1AgD2h
236 B2H6+ Diborane cation   
237 Al2H6 dialane 1AGD2h
238 Ga2H6 digallane 1AGD2h
239 LiC Lithium Carbide 4ΣC∞v
240 BeC Beryllium Carbide 3Σ-C∞v
241 BeC Beryllium Carbide   
242 BC boron monocarbide 4Σ-C∞v
243 AlC Aluminum carbide 4ΣC∞v
244 BSi Boron silicide 4ΣC∞v
245 BSi Boron silicide 2ΣC∞v
246 C2 Carbon diatomic 1Σg+D∞h
247 C2 Carbon diatomic 3Σg- 
248 C2+ carbon diatomic cation 4ΣgD∞h
249 SiC silicon monocarbide 3ΣC∞v
250 SiC silicon monocarbide 1ΣC∞v
251 GeC Germanium monocarbide 1ΣC∞v
252 GeC Germanium monocarbide   
253 SiGe Silicon Germanium   
254 C2H Ethynyl radical 2ΣC∞v
255 C2H- Ethynyl anion 1ΣC∞v
256 C2H2 Acetylene 1ΣgD∞h
257 C2H2+ acetylene cation 2ΠuD∞h
258 C2H2+ acetylene cation   
259 CCH2 vinylidene 3B2C2v
260 H2CC- vinylidene anion   
261 HCCH- acetylene anion   
262 HCCH- acetylene anion   
263 Si2H2 disilyne   
264 Si2H2 disilyne   
265 Si2H2 disilyne   
266 Si2H2 disilyne   
267 CH3Li methyl lithium 1A1C3v
268 CH2BH methyleneborane 1A1C2v
269 C2H3 vinyl 2A'Cs
270 C2H3- vinyl anion 1A'Cs
271 C2H3+ vinyl cation 1A1C2V bridging H
272 C2H3+ vinyl cation 1A1C2V HCCH2
273 C2H4 Ethylene 1AgD2h
274 C2H4- Ethylene anion 2AgC2h
275 C2H4+ Ethylene cation 2B3D2
276 Si2H4 Disilene   
277 Si2H4 Disilene   
278 Si2H4 Disilene   
279 CH3BH2 methylborane 1A'Cs
280 C2H5 Ethyl radical 2A'Cs
281 C2H5- Ethyl anion 1A'Cs
282 C2H6 Ethane 1A1gD3d
283 C2H6 Ethane 1A1'D3h
284 C2H6+ ethane cation 2BgC2h
285 C2H6+ ethane cation 2AgCi
286 Si2H6 disilane 1EuD3d
287 C2H7+ Ethane, protonated 1AC2
288 LiN Lithium Nitride 3ΣC∞v
289 LiP Lithium monophosphide   
290 LiP Lithium monophosphide   
291 BeN Beryllium mononitride 4ΣC∞v
292 BeN Beryllium mononitride 2ΠC∞v
293 BeN+ Beryllium mononitride cation 3ΣC∞v
294 BeN+ Beryllium mononitride cation 1ΣC∞v
295 MgN Magnesium Nitride   
296 MgN Magnesium Nitride   
297 BP Boron monophosphide 3ΠC∞v
298 BP Boron monophosphide 1ΣC∞v
299 AlP Aluminum monophosphide 3ΣC∞v
300 AlP Aluminum monophosphide 3ΠC∞v
301 AlP Aluminum monophosphide 1ΣC∞v
302 GaN Gallium mononitride 3ΠC∞v
303 GaN Gallium mononitride 1ΣC∞v
304 GaP Gallium monophosphide 3ΣC∞v
305 GaP Gallium monophosphide 1ΣC∞v
306 GaAs Gallium arsenide 3Π 
307 GaAs Gallium arsenide 1Σ 
308 BN boron nitride 3ΠC∞v
309 BN boron nitride 1ΣC∞v
310 CN Cyano radical 2ΣC∞v
311 CN- cyanide anion 1ΣC∞v
312 SiP Silicon monophosphide 2ΠC∞v
313 N2 Nitrogen diatomic 1ΣgD∞h
314 N2 Nitrogen diatomic   
315 N2- nitrogen diatomic anion 2ΠgD∞h
316 N2+ diatomic nitrogen cation 2ΣgD∞h
317 PN Phosphorus mononitride 1ΣC∞v
318 P2 Phosphorus diatomic 1ΣgD∞h
319 AsN Arsenic mononitride 1ΣC∞v
320 AsP Arsenic monophosphide 1ΣC∞v
321 HCN Hydrogen cyanide 1ΣC∞v
322 HCN+ hydrogen cyanide cation 2ΠC∞v
323 HNC+ hydrogen isocyanide cation   
324 HCP+ Phosphaethyne cation   
325 NNH+ Dinitrogen monohydride cation 1ΣC∞v
326 LiNH2 lithium amide   
327 HBNH Boranimine 1ΣC∞v
328 CNH2 Aminomethylidyne radical 2B2C2v
329 H2CN Dihydrogen cyanide radical 2B2C2v
330 HCNH methyleneazane 2A'CS cis
331 HCNH methyleneazane 2A'CS trans
332 H2NN Isodiazene   
333 N2H2 (E)-diazene 1AgC2h
334 N2H2 (Z)-Diazene 1A1C2v
335 N2H2+ trans-diazene cation 2AGC2h
336 CH2NH Methanimine 1A'Cs
337 CH2NH+ Methanimine cation   
338 CHNH2 aminomethylene   
339 CHNH2+ Aminocarbene cation   
340 CH2PH Phosphaethene 1A'Cs
341 BH2NH2 Boranamine   
342 CH2NH2+ methyleneamine cation 1A1C2v
343 N2H4 Hydrazine 1AC2
344 N2H4+ hydrazine cation 2AGC2h
345 CH3NH2 methyl amine 1A'Cs
346 CH3NH2+ methyl amine cation 2A'Cs
347 SiH3NH2 Silane, amino   
348 N2H5+ protonated hydrazine 1A'Cs
349 BH3PH3 borane phosphine   
350 BH3NH3 borane ammonia 1A1C3v
351 CH3NH3 methyl ammonium radical 2A1C3v
352 CH3PH3+ methyl phosphine, protonated 1A1C3v
353 NH3NH3 Ammonia Dimer 1AgC2h
354 NH3NH3 Ammonia Dimer 1A'Cs
355 N2H7+ ammonia ammonium dimer   
356 LiO lithium oxide 2ΣC∞v
357 LiS Lithium monosulfide 2ΠC∞v
358 LiS+ Lithium sulfide cation 3ΣC∞v
359 NaO sodium monoxide 2ΣC∞v
360 NaS Sodium sulfide 2ΠC∞v
361 LiSe Lithium monoselenide   
362 BeO beryllium oxide 1ΣC∞v
363 BeO+ Beryllium monoxide cation 2ΠC∞v
364 BO boron monoxide 2ΣC∞v
365 ScO Scandium monoxide 2ΣC∞v
366 GaO Gallium monoxide 2ΣC∞v
367 GaS Gallium monosulfide   
368 CO Carbon monoxide 1ΣC∞v
369 CO- carbon monoxide anion 2ΠC∞v
370 CO+ carbon monoxide cation 2ΣC∞v
371 SiO Silicon monoxide 1ΣC∞v
372 SiS silicon monosulfide 1ΣC∞v
373 TiO Titanium monoxide 3ΔC∞v
374 CSe Carbon monoselenide 1ΣC∞v
375 GeO Germanium monoxide 1ΣC∞v
376 GeO+ Germanium monoxide cation 2ΣC∞v
377 GeS Germanium monosulfide 1ΣC∞v
378 SiSe Silicon Monoselenide   
379 SiSe+ Silicon Monoselenide cation   
380 GeSe Germanium monoselenide   
381 NO Nitric oxide 2ΠC∞v
382 NO- nitric oxide anion 3ΣC∞v
383 NO+ nitric oxide cation 1ΣC∞v
384 NS Mononitrogen monosulfide 2ΠC∞v
385 NS- nitrogen sulfide anion 3ΣC∞v
386 PO Phosphorus monoxide 2ΠC∞v
387 PS phosphorus sulfide 2ΣC∞v
388 VO Vanadium monoxide 4Σ- 
389 NSe Nitrogen monoselenide 2ΠC∞v
390 AsS Arsenic monosulfide 2ΠC∞v
391 PSe Phosphorus monoselenide 2ΠC∞v
392 AsSe Arsenic monoselenide 2ΠC∞v
393 O2 Oxygen diatomic 3ΣgD∞h
394 O2 Oxygen diatomic 1ΔgD∞h
395 O2- oxygen diatomic anion 2ΠD∞h
396 O2-- dioxygen dianion   
397 O2+ diatomic oxygen cation 2ΠgD∞h
398 SO Sulfur monoxide 3ΣC∞v
399 SO Sulfur monoxide 1ΣC∞v
400 SO+ sulfur monoxide cation 2ΠC∞v
401 S2 Sulfur diatomic 3ΣgD∞h
402 SeO Selenium monoxide 3ΣC∞v
403 Se2 Selenium diatomic 3ΣgD∞h
404 LiOH lithium hydroxide 1ΣC∞v
405 BeOH beryllium monohydroxide 2A'Cs
406 BeOH beryllium monohydroxide 2ΣC∞v
407 HBO Boron hydride oxide 1ΣC∞v
408 HBS hydrogen boron sulfide 1ΣC∞v
409 COH Hydroxymethylidyne   
410 COH+ Carbon Monoxide, protonated 1ΣC∞v
411 HCO Formyl radical 2A'Cs
412 HCO- formyl anion 1A'Cs
413 HCO+ Formyl cation 1ΣC∞v
414 HNO Nitrosyl hydride 1A'Cs
415 HNO+ Nitrosyl hydride cation 2A'Cs
416 NOH Hydroxyimidogen 3A"Cs
417 NOH+ O-protonated nitric oxide 2A'Cs
418 HO2 Hydroperoxy radical 2A"Cs
419 HO2+ Hydroperoxy cation 3A"Cs
420 HSO+ Sulfur Monoxide, S-protonated   
421 SOH Sulfur Hydroxide   
422 SOH+ Sulfur Monoxide, protonated   
423 HS2 Thiosulfeno radical 2A"Cs
424 H2CO Formaldehyde 1A1C2v
425 H2CO- formaldehyde anion 2A'Cs
426 H2CO- formaldehyde anion   
427 H2CO+ formaldehyde cation 2B2C2v
428 HOCH hydroxycarbene 1A'CS trans
429 HOCH hydroxycarbene 1A'CS cis
430 H2CS Thioformaldehyde 1A1C2v
431 H2CS- thioformaldehyde anion   
432 H2CS- thioformaldehyde anion   
433 H2CS+ thioformaldehyde cation 2B2C2v
434 H2CSe Selenoformaldehyde   
435 H2NO nitroxide 2B1C2v
436 H2NO nitroxide 2A'Cs
437 H2O2 Hydrogen peroxide 1AC2
438 H2O2 Hydrogen peroxide 1AgC2h
439 H2O2+ Hydrogen peroxide cation 2A1C2v
440 H2OO water oxide   
441 HOSH hydrogen thioperoxide   
442 H2S2 Disulfane 1AC2
443 H2S2+ hydrogen disulfide cation 2BgC2h
444 H2Se2 hydrogen diselenide   
445 CH2OH Hydroxymethyl radical 2AC1
446 CH2OH+ hydroxymethyl cation 1A'Cs
447 CH3O- methoxy anion 1A1C3v
448 CH3O+ Methoxy cation 3A1C3v
449 H2CSH+ Thioformaldehyde, protonated 1A'Cs
450 NH2OH hydroxylamine 1A'Cs
451 NH2OH+ Hydroxylamine cation   
452 NH3O Ammonia Oxide 1A1C3v
453 H2POH Phosphinous acid 1A1'CS trans
454 H2POH Phosphinous acid 1A1'CS cis
455 H3PO Phosphine oxide 1A1C3v
456 NH2SH Thiohydroxylamine   
457 NH2SH Thiohydroxylamine   
458 NH3S sulfidoazane   
459 CH3OH Methyl alcohol 1A'Cs
460 CH3OH- Methyl alcohol anion 2A'Cs
461 CH3OH- Methyl alcohol anion 2A'CS eclipsed
462 CH3OH+ Methyl alcohol cation 2A"Cs
463 CH3OH+ Methyl alcohol cation 2AC1
464 CH3SH Methanethiol 1A'Cs
465 CH3SH+ Methanethiol cation 2A"Cs
466 SiH3OH silanol   
467 NH2OH2+ protonated hydroxylamine   
468 NH3OH+ N-protonated hydroxylamine   
469 H2OH2O water dimer 1A'Cs
470 CH3OH2+ Methanol, protonated 1A'Cs
471 CH3SH2+ protonated methylsulfide 1A'Cs
472 H5O2+ Dihydroxonium ion 1AC2
473 LiF lithium fluoride 1ΣC∞v
474 LiCl lithium chloride 1ΣC∞v
475 NaF sodium fluoride 1ΣC∞v
476 NaF+ sodium fluoride cation 2ΣC∞v
477 NaCl Sodium Chloride 1ΣC∞v
478 LiBr Lithium Bromide 1ΣC∞v
479 LiF+ lithium fluoride cation 2ΠC∞v
480 BeF- Beryllium monofluoride anion 1ΣC∞v
481 MgF+ magnesium fluoride cation 1ΣC∞v
482 TiCl Titanium Monochloride 4ΣC∞v
483 ZnF Zinc monofluoride 2ΣC∞v
484 BF Boron monofluoride 1ΣC∞v
485 AlF Aluminum monofluoride 1Σ+C∞v
486 AlCl Aluminum monochloride 1ΣC∞v
487 ScF Scandium monofluoride 1ΣC∞v
488 BBr Boron monobromide 1ΣC∞v
489 GaF Gallium monofluoride 1ΣC∞v
490 GaF+ Gallium monofluoride cation 2ΣC∞v
491 AlBr Aluminum monobromide   
492 GaCl Gallium monochloride 1ΣGC∞v
493 GaCl+ Gallium monochloride cation 2ΣC∞v
494 GaBr Gallium monobromide   
495 CF Fluoromethylidyne 2ΠC∞v
496 SiF silicon monofluoride 2ΠC∞v
497 SiF- silicon monofluoride anion 3ΣC∞v
498 SiF+ silicon monofluoride cation 1ΣC∞v
499 SiCl Clorosilylidyne 2ΠC∞v
500 CBr Carbon monobromide 2ΠC∞v
501 GeF Germanium monofluoride 2ΠC∞v
502 GeF+ Germanium monofluoride cation 1ΣC∞v
503 GeCl Germanium monochloride 2ΠC∞v
504 GeCl+ Germanium monochloride cation   
505 SiBr Silicon monobromide 2ΠC∞v
506 SiBr+ Silicon monobromide cation   
507 NCl nitrogen monochloride 3ΣC∞v
508 AsF Arsenic monofluoride 3ΣC∞v
509 AsF Arsenic monofluoride 1ΔC∞v
510 NBr nitrogen monobromide 3Σ-C∞v
511 AsCl Arsenic monochloride 3ΣC∞v
512 PBr Phosphorus monobromide   
513 FO Oxygen monofluoride 2ΠC∞v
514 ClO Monochlorine monoxide 2ΠC∞v
515 ClO+ chlorine monoxide cation 3ΣC∞v
516 SF Monosulfur monofluoride 2ΠC∞v
517 SF+ sulfur monofluoride cation 3ΣC∞v
518 SCl sulfur monochloride 2ΠC∞v
519 SCl+ sulfur monochloride cation 3ΣgC∞v
520 BrO Bromine monoxide 2ΠC∞v
521 BrO- Bromine monoxide anion 1ΣC∞v
522 BrO+ Bromine monoxide cation   
523 SeF Selenium monofluoride 2ΠC∞v
524 SBr Sulfur monobromide radical   
525 SBr+ Sulfur monobromide cation   
526 SeCl Selenium monochloride 2ΠC∞v
527 SeBr Selenium monobromide   
528 BrCl Bromine monochloride 1ΣC∞v
529 F2 Fluorine diatomic 1ΣgD∞h
530 F2- flourine diatomic anion 2ΣuD∞h
531 F2+ flourine diatomic cation 2ΠgD∞h
532 ClF Chlorine monofluoride 1Σ+C∞v
533 ClF+ clorine monofluoride cation 2ΠC∞v
534 Cl2 Chlorine diatomic 1ΣgD∞h
535 Cl2- chlorine diatomic anion 2ΣuD∞h
536 Cl2+ chlorine diatomic cation 2ΠgD∞h
537 BrF Bromine monofluoride 1ΣC∞v
538 Br2 Bromine diatomic 1ΣgD∞h
539 Br2- bromine diatomic anion 2ΣuD∞h
540 Br2+ bromine diatomic cation 2ΠgD∞h
541 HCF Fluoromethylene 1A'Cs
542 HCF Fluoromethylene 3A"Cs
543 HCCl Chloromethylene 1A'Cs
544 HCCl Chloromethylene 3A"Cs
545 HSiF fluorosilylene   
546 HSiCl Chlorosilylene   
547 HSiBr monobromosilylene   
548 CHBr bromomethylene 1A'Cs
549 CHBr bromomethylene 3A"Cs
550 HOF Hypofluorous acid 1A'Cs
551 HOCl hypochlorous acid 1A'Cs
552 HOCl+ hypochlorous acid cation   
553 HOBr Hypobromous acid 1A'Cs
554 HOBr+ Hypobromous acid cation 2A"Cs
555 F2H+ Fluorine, protonated 1A'Cs
556 ClFH+ Chlorine fluoride, F-protonated   
557 FClH+ Chlorine fluoride, Cl-protonated   
558 Cl2H+ Chlorine, protonated 1A'Cs
559 CH2Br bromomethyl radical 2A'Cs
560 CH2Br bromomethyl radical   
561 CH2F fluoromethyl radical 2ACs
562 CH2F+ fluoromethyl cation   
563 CH2Cl+ chloromethyl cation   
564 CH2Cl chloromethyl radical 2A'Cs
565 CH2Cl chloromethyl radical 2B1C2v
566 NH2Cl chloramine 1A'Cs
567 CH3F+ methyl fluoride cation   
568 CD3F methylfluoride-d3 1A1C3v
569 CH3F Methyl fluoride 1A1C3v
570 CD3Cl methyl chloride d3 1A1C3v
571 CH3Cl Methyl chloride 1A1C3v
572 CH3Cl+ Methyl chloride cation   
573 SiH3F monofluorosilane 1A1C3v
574 SiH3Cl chlorosilane 1A1C1
575 CH3Br methyl bromide 1A1C3v
576 GeH3F monofluorogermane   
577 GeH3Cl monochlorogermane   
578 SiH3Br bromosilane 1A1C3v
579 NH3Cl+ protonated monochloroammonia   
580 CH3ClH+ methyl chloride, protonated   
581 NH4Cl Ammonium chloride   
582 LiNe+ Lithium Neon cation   
583 Ne2+ Neon diatomic cation 2ΣuD∞h
584 Ar2 Argon diatomic 1SgD∞h
585 Ar2+ Argon diatomic cation 2ΣuD∞h
586 Li3 Lithium trimer 2B2C2v
587 Li3+ Lithium trimer cation 1A1'D3h
588 C3 carbon trimer 1ΣgD∞h
589 C3 carbon trimer 1A1C2v
590 SiC2 Silicon dicarbide   
591 C3H3 cyclopropenyl radical 2A'Cs
592 C3H4 cyclopropene 1A1C2v
593 CH2CCH2 allene 1A1D2d
594 CH3CCH propyne 1A'C3v
595 C3H5 Allyl radical 2A2C2v
596 C3H5 Allyl radical 2A"Cs
597 CH3CHCH 1-propenyl radical 2A'Cs
598 C3H6 Cyclopropane 1A1'D3h
599 CH2CHCH3 Propene 1A'Cs
600 C3H7 n-Propyl radical 2A"C1
601 C3H7+ cyclopropane, protonated   
602 CH3CHCH3 Isopropyl radical 2AC2
603 CH3CHCH3+ Isopropyl cation 1AC2
604 C3H8 Propane 1A1C2v
605 Si3H8 trisilane   
606 LiCN lithium cyanide 1ΣC*V LiCN
607 LiCN lithium cyanide 1A'Cs
608 LiCN lithium cyanide 1ΣC*V LiNC
609 NaCN Sodium Cyanide 1ΣC∞v
610 NaCN Sodium Cyanide 1ACs
611 NaCN Sodium Cyanide 1ΣC∞v
612 ZnCN Zinc monocyanide 2ΣC∞v
613 ZnNC Zinc isocyanide 2ΣC∞v
614 AlCN Aluminum monocyanide   
615 AlNC Aluminum isocyanide   
616 CN2 3H-Diazirin-3-ylidene 1A1C2v
617 CNN Diazocarbene   
618 NCN Cyanoimidogen 3ΣgD∞h
619 NCN Cyanoimidogen 1ΣgD∞h
620 N3 azide radical 2ΠgD∞h
621 N3+ azide cation 3ΣgD∞h
622 N3+ azide cation 3ΣC∞v
623 HCCN cyanomethylene 3A"Cs
624 HCCN cyanomethylene 3ΣC∞v
625 HCCN cyanomethylene   
626 HN3 hydrogen azide 1A'Cs
627 HN3+ Hydrazoic acid cation   
628 HNCNH diiminomethane 1AC2
629 NH2CN cyanamide 1A1C2v
630 HNNNH+ 1,2-Triazadienium   
631 NH2NN+ hydrazoic acid, protonated   
632 CH3CN Acetonitrile 1A1C3v
633 CH3CN- acetonitrile anion 2EC3v
634 CH3CN- acetonitrile anion 2A'Cs
635 CHNCH2 2H-Azirine   
636 CHNHCH 1H-Azirine   
637 H2CCNH Ethenimine   
638 H2CNCH methyleneaminomethylene   
639 HCCNH2 Ethynamine   
640 HCNCH2+ 2H-Azirine cation   
641 HNCNH2+ diiminomethane, protonated 1A'Cs
642 NCNH3+ Cyanamide, protonated 1A1C3v
643 NH2CNH+ cyanamide, cn protonated   
644 NH3CN+ cyanamide, amine protonated   
645 CH2CHNH vinylazine 2A"CS cis
646 CH2CHNH vinylazine 2A"CS trans
647 CH3CHN methylmethaniminyl radical 2A'Cs
648 CH3CHNH ethanimine 1A'CS NH down
649 C2H5NH+ Protonated Aziridine 1A1C2v
650 C2H6N+ aziridine, protonated 1A1C2v
651 NH2CH2NH2 diaminomethane 1A1C2v
652 CH3CH2NH2 Ethylamine   
653 CH3PHCH3 dimethylphosphine 1A'Cs
654 (CH3)2NH2+ dimethylammonium cation 1A1C2v
655 CH3CH2NH3+ ethylamine, protonated 1A'Cs
656 Li2O dilithium oxide 1ΣgD∞h
657 Li2O+ dilithium oxide cation 2ΠD∞h
658 Li2S dilithium sulfide 1ΣGD∞h
659 Li2S dilithium sulfide 1A1C2v
660 Na2O disodium monoxide 1ΣgLinear
661 Na2O disodium monoxide 1A1C2v
662 Na2S Sodium sulfide   
663 Na2S Sodium sulfide   
664 LiO2 Lithium dioxide   
665 NaO2 Sodium superoxide   
666 CCO Dicarbon monoxide 3ΣC∞v
667 CCO Dicarbon monoxide 1ΠC∞v
668 NCO isocyanato radical 2ΠC∞v
669 N2O Nitrous oxide 1ΣC∞v
670 N2O- Nitrous oxide anion 2A'Cs
671 NNS Nitrogen sulfide 1ΣC∞v
672 PPO Phosphorus oxide phosphide 1ΣC∞v
673 CO2 Carbon dioxide 1ΣgD∞h
674 CO2+ Carbon dioxide cation 2ΠC∞v
675 OCS Carbonyl sulfide 1ΣC∞v
676 CS2 Carbon disulfide 1ΣgD∞h
677 CS2- Carbon disulfide anion 2A1C2v
678 TiO2 Titanium dioxide 1A1C2v
679 SiS2 Silicon disulfide 1ΣGD∞h
680 GeO2 Germanium dioxide 1ΣgD∞h
681 OCSe Carbonyl selenide 1ΣC∞v
682 SCSe Carbon sulfide selenide   
683 GeS2 Germanium disulfide 1ΣGD∞h
684 CSe2 Carbon diselenide 1A1D∞h
685 NO2 Nitrogen dioxide 2A1C2v
686 NO2+ Nitrogen dioxide cation 1ΣGD∞h
687 NSO sulfinyl amidogen   
688 SNO Nitrogen oxide sulfide   
689 AsO2 Aresenic dioxide 2A1C2v
690 O3 Ozone 1A1Cs
691 SO2 Sulfur dioxide 1A1C2v
692 SSO Disulfur monoxide 1A'Cs
693 S3 Sulfur trimer 1A1C2v
694 S3 Sulfur trimer   
695 S3+ Sulfur trimer cation 2B2C2v
696 SeO2 Selenium dioxide 1A1C2v
697 SeO2+ Selenium dioxide cation 2A1C2v
698 HCCO ketenyl radical 2ΠC∞v
699 HCCO ketenyl radical 2A"Cs
700 HCNO fulminic acid 1ΣC∞v
701 HCNO fulminic acid 1A'Cs
702 HNCS Isothiocyanic acid   
703 HSCN thiocyanic acid 1A'Cs
704 HNNO+ Nitrous oxide, N-protonated 1A'Cs
705 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
706 HCOO formate neutral radical 2A'Cs
707 HOCO Hydrocarboxyl radical 1A'cis
708 HOCO Hydrocarboxyl radical 1A'trans
709 O3H+ protonated ozone 1A'Cs
710 O3H+ protonated ozone   
711 SO2H+ protonated sulfur dioxide 1A'Cs
712 C2H2O Oxirene 1A1C2v
713 CH2CO Ketene 1A1C2v
714 CH2CS Thioketene   
715 Be(OH)2 Beryllium hydroxide   
716 Mg(OH)2 Magnesium dihydroxide 1AC2
717 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
718 NH2NO Nitrosamide 1AC1
719 H2COO Dioxymethyl radical 2A'Cs
720 H2COO+ dioxymethyl cation 2A'Cs
721 HCOOH Formic acid 1A'Cs
722 HCOOH Formic acid   
723 H2O3 Hydrogen trioxide 1AC2
724 HSSSH trisulfane 1A'Cs
725 NaOCH3 Sodium methoxide 1A1C3v
726 CH2BOH hydroxy(methylene)borane 1A'Cs
727 BH3CO Borane carbonyl 1A1C3v
728 CH3BO Borane, methyloxo- 1A1C3v
729 CH2COH+ ketene, protonated   
730 CH2NOH formaldoxime 1A'Cs
731 CH3NO nitrosomethane 1A'Cs
732 CHONH2 formamide 1A'Planar
733 CHONH2 formamide 1ANon-Planar
734 CNOH3 1,2-oxaziridine 1AC1
735 HOCHNH hydroxymethylimine 1A'CS H all up
736 HOCHNH hydroxymethylimine 1A'CS OH down
737 HOCHNH hydroxymethylimine 1A'CS CH up
738 CHSNH2 thioformamide   
739 NHCHSH Methanimidothioic acid   
740 C2H4O Ethylene oxide 1A1C2v
741 C2H4O+ ethylene oxide cation   
742 CH3CHO Acetaldehyde 1A'Cs
743 CH3CHO+ acetaldehyde cation   
744 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
745 C2H4S Thiirane 1A1C2v
746 CH2CHSH Ethenethiol   
747 CH3CHS Thioacetaldehyde 1A'C1
748 H2CONH2+ protonated formamide 1A'Cs
749 NH2CHOH+ Formamide, O-protonated   
750 CH2(OH)2 methanediol 1AC2
751 CH3SSH Hydrogen methyl disulfide   
752 HSCH2SH Methanedithiol   
753 C2H4OH+ ethylene oxide, protonated 1A'Cs
754 CH3CHOH 1-hydroxy-ethyl radical 2AC1
755 CH3CHOH+ acetaldehyde, protonated 1A'Cs
756 NH2CH2OH aminomethanol   
757 CH3CH2OH Ethanol 1A'Cs
758 CH3OCH3 Dimethyl ether 1A1C2v
759 CH3CH2SH ethanethiol 1A'Cs
760 CH3CH2SH ethanethiol 1AC1
761 CH3SCH3 Dimethyl sulfide 1A1C2v
762 CH3SCH3+ dimethyl sulfide cation   
763 CH3SeCH3 dimethylselenide 1A1C2v
764 CuF2 Copper difluoride 2ΠgD∞h
765 CNF iso cyanogen fluoride 1ΣC∞v
766 BrCN Cyanogen bromide 1ΣC∞v
767 FBO Boron monofluoride monoxide   
768 BeF2 Beryllium fluoride 1ΣgD∞h
769 MgF2 Magnesium fluoride 1ΣgD∞h
770 BeCl2 Beryllium chloride 1ΣgD∞h
771 BeBr2 Beryllium bromide   
772 FCO Carbonyl fluoride 2A'Cs
773 FCO+ Carbonyl fluoride cation 1ΣC∞v
774 ClCO carbonyl monochloride 2A'Cs
775 BF2 Boron difluoride radical 2A1C2v
776 FNO Nitrosyl fluoride 1A'Cs
777 ClNO Nitrosyl chloride 1A'Cs
778 FNS Thionitrosyl fluoride 1A'Cs
779 FSN Thiazyl fluoride 1A'Cs
780 OPCl Phosphorus oxychloride   
781 CF2 Difluoromethylene 1A1D∞h
782 CFCl chlorofluoromethylene 1A'Cs
783 SiF2 Silicon difluoride 1A1C2v
784 SiF2+ Silicon difluoride cation 2A1C2v
785 GeF2 Germanium difluoride 1A1C2v
786 GeCl2 Germanium dichloride 1A1C2v
787 CBr2 dibromomethylene 1A1C2v
788 CBr2 dibromomethylene 3B1C2v
789 FOO+ Fluorine dioxide cation   
790 OClO Chlorine dioxide 2B1D∞h
791 OClO- Chlorine dioxide anion 1A'Cs
792 ClSO Sulfur chloride oxide 2A"Cs
793 BrOO Bromine dioxide   
794 OBrO Bromine dioxide radical 2B1C2v
795 PF2 Phosphorus difluoride   
796 PF2+ Phosphorus difluoride cation   
797 FClO chlorosyl fluoride 1A'Cs
798 ClOF Chlorine hypofluorite 1A'Cs
799 SF2 sulfur difluoride 1A1C2v
800 SF2- sulfur difluoride anion 2A'Cs
801 SF2- sulfur difluoride anion 2ΠD∞h
802 SCl2 Sulfur dichloride 1A1C2v
803 SeF2 Selenium difluoride   
804 SeCl2 Selenium Dichloride   
805 SBr2 Sulfur dibromide   
806 SeBr2 Selenium dibromide   
807 F3- trifluoride anion 1ΣgD∞h
808 Cl3- trichloride anion 1ΣgD∞h
809 Br3- tribromide anion   
810 SFCl Sulfur chloride fluoride   
811 HCCF Fluoroacetylene 1ΣC∞v
812 HCCCl Chloroacetylene 1ΣC∞v
813 HCCBr bromoacetylene 1ΣC∞v
814 HFCO+ formyl fluoride cation 2A'Cs
815 CHCl2 dichloromethyl radical 2B1C2v
816 CHCl2 dichloromethyl radical 2A'Cs
817 CHF2 difluoromethyl radical 2ACs
818 CHF2+ difluoromethyl cation   
819 CHFCl Chlorofluoromethyl radical   
820 CHFCl+ Chlorofluoromethyl cation   
821 CHCl2+ dichloromethyl cation   
822 CHBr2 dibromomethyl radical   
823 NHF2 difluoramine   
824 NHCl2 dichloroamine   
825 CH2F2 Methane, difluoro- 1A1C2v
826 SiH2F2 difluorosilane   
827 CH2Cl2 Methylene chloride 1A1C2v
828 CH2BrF Methane, bromofluoro- 1A'Cs
829 CH2BrCl Methane, bromochloro- 1A'Cs
830 CH2Br2 dibromomethane 1A1C2v
831 SiH2Cl2 dichlorosilane 1A1C2v
832 CH3MgBr Methyl Magnesium Bromide   
833 CH2CHF Ethene, fluoro- 1A'Cs
834 CH2FOH fluoromethanol   
835 CH2CH2Cl 2-chloroethyl radical 2A'Cs
836 CHClCH3 1-chloroethyl radical 2AC1
837 C2H5Br Ethyl bromide 1A'Cs
838 KrF2 Krypton difluoride 1ΣGD∞h
839 B4H10 Tetraborane(10) 1A1C2v
840 C4 Carbon tetramer 3ΣgD∞h
841 C4 Carbon tetramer   
842 C4H2 Diacetylene 1ΣgD∞h
843 C4H2+ diacetlyene cation 2ΠgD∞h
844 C4H4 cyclobutadiene 1AgD2h
845 C4H4 Tetrahedrane   
846 C4H6 1-Methylcyclopropene 1AC1
847 CH2CHCHCH2 1,3-Butadiene 1AC2
848 CHCCH2CH3 1-Butyne 1A'Cs
849 CH3CHCHCH2 methylallyl radical 2A"Cs
850 C4H8 methylcyclopropane 1A'Cs
851 CH2CHCH2CH3 1-Butene 1AC1
852 CH3CH2CH2CH3 Butane 1AgAnti
853 CH3CH2CH2CH3 Butane 1AGauche
854 Li3N trilithium nitride 1A'D3h
855 Li3N trilithium nitride 1A1C3v
856 C2N2 Cyanogen 1ΣgD∞h
857 As4 Arsenic tetramer 1A1Td
858 HCCCN+ Cyanoacetylene cation 2ΠC∞v
859 H2CNCN cyanamide, methylene   
860 HNCCNH Ethenediimine   
861 C3H3N+ acrylonitrile cation 2A"Cs
862 CH3N3 methyl azide 1A'Cs
863 NH2CCNH2 Diaminoacetylene 1AC2
864 NH2CH2CN Aminoacetonitrile 1A'Cs
865 CH3NHN2+ methyl azide, protonated 1AC1
866 C2H5CN ethyl cyanide 1A'Cs
867 C4H6 Bicyclo[1.1.0]butane 1A1C2v
868 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
869 H2NCHCHNH2 diaminoethylene   
870 CH6N3+ guanidinium 1A1'D3h
871 CH6N3+ guanidinium 1A1D3
872 CH7N3 triaminomethane   
873 C4H8 cyclobutane 1A1D2d
874 NH2CH2CH2CH3 1-Propanamine 1A'Cs
875 P(CH3)3 trimethylphosphine 1A1C3v
876 N(SiH3)3 trisilylamine   
877 (CH3)3NH+ protonated trimethyl amine   
878 C3H7NH3+ n-propylamine, protonated 1A'Cs
879 C3O Tricarbon monoxide 1ΣC∞v
880 ONNO NO dimer 1Agtrans C2H
881 ONNO NO dimer 1A1cis C2V
882 S2N2 Disulfur dinitride 1AGD2h
883 CS3-- Carbonotrithioate   
884 NO3- nitrate anion 1A1'D3h
885 NO3+ nitrogen trioxide cation 1A1C2v
886 SO3 Sulfur trioxide 1A1'D3h
887 SO3-- Sulfate dianion   
888 SeO3 selenium trioxide 1A1'D3h
889 S4 Sulfur tetramer   
890 S4 Sulfur tetramer   
891 S4 Sulfur tetramer   
892 HNO3 Nitric acid 1A'Cs
893 NH2NO2 nitramide 1A'Cs
894 C3H2O Propadienal   
895 C3H2O Propadienal   
896 C2H2O2 Ethanedial 1AgC2h
897 H2NO3+ Nitric Acid, Protonated 1A1C2v
898 H2SO3 Sulfurous acid 1A'Cs
899 C2H3NO Nitrosoethylene   
900 CH3NCO methylisocyante   
901 HOCH2CN cyanomethanol   
902 CH3NO2 Methane, nitro- 1A'Cs
903 NH2COOH Carbamic acid 1A'Cs
904 NH2COOH Carbamic acid 1AC1
905 H3AlO3 Aluminum hydroxide   
906 H3CO3+ carbonic acid, protonated 1A'C3h
907 CH2CHCHO Acrolein 1A'Cs
908 CH2CHCHO Acrolein   
909 NH2CONH2 Urea 1AC2
910 NH2CONH2 Urea 1A'Cs
911 NH2CONH2 Urea 1A1C2v
912 NH2COOH2+ Carbamic acid, O-protonated 1AC1
913 NH3COOH+ protonated Carbamic acid 1A'Cs
914 CH3COCH2 Acetonyl radical 2A"Cs
915 CH2C(OH)NH2 1-amino vinyl alchohol   
916 CH3C(OH)=NH Ethaninidic acid   
917 CH3CHNOH Acetaldoxime 1A'CS cis
918 HCONHCH3 N-methylformamide 1A'CS cis
919 HCONHCH3 N-methylformamide 1A'CS trans
920 CH3CSNH2 Ethanethioamide   
921 CH5N2O+ urea, N-protonated 1A'Cs
922 H2NCOHNH2+ urea, protonated 1A'Cs
923 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
924 C3H5OH Cyclopropanol 1AC1
925 C3H6O 2-Propen-1-ol 1AC1
926 C3H6O Acetone enol 1A'Cs
927 C3H6O Oxetane 1A1C2v
928 C3H6O Oxetane 1A'Cs
929 CH3CH2CHO Propanal 1A'Cs
930 CH3COCH3 Acetone 1A1C2v
931 CH3COCH3- acetone anion 2A'Cs
932 CH3CSCH3 Thioacetone 1A1C2v
933 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
934 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
935 C3H7OH 1-Propanol   
936 CH3OC2H5 Ethane, methoxy- 1A'Cs
937 Li2F2 Lithium fluoride dimer   
938 FNO2 Nitryl fluoride 1A1C2v
939 FONO Nitrosyl hypofluorite 1A'CS cis
940 ClONO chlorine nitrite 1A'CS cis
941 CF2O Carbonic difluoride 1A1C2v
942 CF2O+ Carbonic difluoride cation   
943 Cl2CS Thiophosgene 1A1C2v
944 BF3 Borane, trifluoro- 1A'D3h
945 BF3+ boron trifluoride cation 2B2C2v
946 BF3+ boron trifluoride cation   
947 AlF3 Aluminum trifluoride 1A1'D3h
948 BClF2 Chlorodifluoroborane   
949 ScF3 Scandium trifluoride 1A1'D3h
950 BCl3 Borane, trichloro- 1A1'D3h
951 BCl3+ Boron Trichloride cation   
952 GaF3 Gallium trifluoride 1A1'D3h
953 GaCl3 Gallium trichloride 1A1'D3h
954 BBr3 Boron tribromide 1A1'D3h
955 CF3- Trifluoromethyl anion 1A1C3v
956 CF3+ Trifluoromethyl cation 1A1'D3h
957 CF2Cl difluorochloromethyl radical   
958 SiF3 Silicon trifluoride radical 2A1C3v
959 SiF3+ Silicon trifluoride cation 1A1'D3h
960 CFCl2 dichlorofluoromethyl radical   
961 CBr3 tribromomethyl radical   
962 ClO2F Chloryl fluoride 1A'Cs
963 F2SO Thionyl Fluoride 1A'Cs
964 ClOOCl Dichlorine dioxide 1AC2
965 SSCl2 Thiothionyl chloride   
966 NF3 Nitrogen trifluoride 1A1C3v
967 NCl3 nitrogen trichloride 1A1C3v
968 AsCl3 Arsenous trichloride 1A1C3v
969 NBr3 Nitrogen Tribromide 1A1C3v
970 PBr3 Phosphorus tribromide 1A1C3v
971 SF3 Sulfur trifluoride 2A'Cs
972 ClF3 Chlorine trifluoride 1A1'D3h
973 ClF3 Chlorine trifluoride 1A1C2v
974 HClO3 Chloric Acid 1A'Cs
975 HClO3 Chloric Acid 1AC1
976 CHF3 Methane, trifluoro- 1A1C3v
977 SiHF3 trifluorosilane   
978 CDCl3 trichloromethane-d 1A1C3v
979 CHCl3 Chloroform 1A1C3v
980 CHBrF2 Methane, bromodifluoro- 1A'Cs
981 CHFClBr fluorochlorobromomethane 1AC1
982 CHBrCl2 Methane, bromodichloro- 1A'Cs
983 CHBr2F dibromofluoromethane   
984 NF3H+ protonated nitrogen trifluoride 1A1C3v
985 AsF3H+ Arsenic trifluoride, protonated   
986 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
987 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
988 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
989 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
990 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
991 C2H4F2 1,2-difluoroethane 1AgC2H anti
992 C2H4F2 1,2-difluoroethane 1AC2 gauche
993 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
994 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
995 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
996 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
997 CH2BrCH2Cl 1-bromo-2-chloroethane   
998 CH2BrCH2Cl 1-bromo-2-chloroethane   
999 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1000 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1001 CH2CHCH2F Allyl Fluoride   
1002 CH2CHCH2F Allyl Fluoride   
1003 CH3CHCHF trans-1-Fluoro-1-propene   
1004 CH2FCH2OH 2-fluoroethanol   
1005 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1006 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1007 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1008 CH2FCH2CH3 1-Fluoropropane   
1009 CH3CHFCH3 2-Fluoropropane 1A'Cs
1010 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1011 B5H9 pentaborane9   
1012 C5H4 pentatetraene   
1013 C5H6 Propellane 1A1D3h
1014 C5H8 Bicyclo[1.1.1]pentane   
1015 C5H8 Ethenylcyclopropane 1A'Cs
1016 CH2N4 1H-Tetrazole 1A'Cs
1017 C3H3N2 imidazolyl radical 2B1C2v
1018 C3H3N2- imidizolyl anion 1A1C2v
1019 C4H4N pyrrolide radical 2A2C2v
1020 C4H4N- pyrrolide anion 1A1C2v
1021 C3H4N2 1H-Imidazole 1A'Cs
1022 C3H4N2 2H-Imidazole 1A1C2v
1023 C3H4N2 4H-Imidazole 1A'Cs
1024 C4H5N Pyrrole 1A1C2v
1025 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1026 C4H6N+ pyrrole, beta-protonated 1A'Cs
1027 C4H6N+ pyrrole, protonated 1A1C2v
1028 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1029 CH3CH2CH2CN Butanenitrile 1A'Cs
1030 NH(C2H5)2 diethylamine 1A'Cs
1031 NC4H12+ tetramethyl ammonium cation 1A1Td
1032 C3O2 Carbon suboxide 1ΣGD∞h
1033 B2O3 diboron trioxide   
1034 B2O3 diboron trioxide   
1035 MgCO3 Magnesium Carbonate 1A1C2v
1036 BeCO3 Beryllium Carbonate 1A1C2v
1037 ONONO Nitrosyl nitrite 1A1C2v
1038 HOONO2 peroxy nitric acid 1AC1
1039 C3H2O2 Propiolic acid 1A'Cs
1040 CHOOCHO diformyl ether   
1041 H2SeO4 Selenic acid 1AC2
1042 C3H3NO Isoxazole 1A'Cs
1043 C3H3NO Oxazole 1A'Cs
1044 C3H3NS Thiazole   
1045 C4H4O Furan 1A1C2
1046 CH3COCCH 3-butyn-2-one 1A'Cs
1047 C4H4Se selenophene   
1048 C3H4O2 Methyl glyoxal 1A'Cs
1049 HOCHCCHOH allenediol 1AC2
1050 C2H4O3 1,2,3-trioxolane 1A'Cs
1051 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1052 CH3OCH2CN Methoxyacetonitrile 1AC1
1053 CH3SO2NH2 methanesulfonamide 1A'Cs
1054 CH2CHSCHCH2 Divinyl sulfide   
1055 CH3CH2COOH Propanoic Acid 1A'Cs
1056 HCOOC2H5 Ethyl formate 1A'Cs
1057 C2H6O2S Dimethyl sulfone 1A1C2v
1058 C4H8S Thiophene, tetrahydro- 1AC1
1059 C4H10O 1-Butanol 1A'Cs
1060 C4H10O Ethoxy ethane 1A1C2v
1061 C4H10O Methyl propyl ether 1AC1
1062 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1063 C4H9SH 1-Butanethiol   
1064 BrONO2 Bromine nitrate 1A'Cs
1065 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1066 CF2Cl2 difluorodichloromethane 1A1C2v
1067 TiF4 Titanium tetrafluoride 1A1Td
1068 CF3Br Bromotrifluoromethane 1A1C3v
1069 GeF4 Germanium tetrafluoride 1A1Td
1070 CCl4 Carbon tetrachloride 1A1Td
1071 CBrCl2F bromodichlorofluoromethane   
1072 CBr2ClF dibromochlorofluoromethane   
1073 CBr2Cl2 dibromodichloromethane 1A1C2v
1074 CFBr3 fluorotribromomethane 1A1C3v
1075 CBr3Cl tribromochloromethane 1A1C3v
1076 SiBr4 Silicon tetrabromide 1A1Td
1077 GeBr4 Germanium tetrabromide   
1078 ClOF3 Chlorine trifluoride oxide 1A'Cs
1079 SF4 Sulfur tetrafluoride 1A1C2v
1080 SeF4 Selenium tetrafluoride   
1081 SCl4 Sulfur tetrachloride   
1082 HClO4 perchloric acid 1ACs
1083 CF3OH trifluoromethanol 1A'Cs
1084 CH2ClCCCl 1,3-dichloropropyne   
1085 CHCl2CCH 3,3-dichloropropyne   
1086 CHCl2CHO dichloroacetaldehyde   
1087 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1088 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1089 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1090 SiCl3CH3 methyltrichlorosilane 1A1C3v
1091 CH3CBr3 1,1,1-tribromoethane 1A1C3v
1092 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1093 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1094 CH2FCH2CH2F 1,3-difluoropropane   
1095 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1096 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1097 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1098 C2H2N2O Furazan   
1099 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1100 NH3BF3 Amminetrifluoroboron 1A1C3v
1101 C6H2 hexatriyne 1ΣgD∞h
1102 C6H5- phenyl anion 1A1C2v
1103 C6H6 Prismane   
1104 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1105 C6H6 Benzene 1A1gD6h
1106 C6H6 Benzvalene 1A1C2v
1107 C6H6 Dewar Benzene   
1108 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1109 C6H6 Trimethylenecycopropane 1A'D3h
1110 C6H7+ benzene, protonated 1A1C2v
1111 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1112 C6H10 1,5-Hexadiene 1AgC2
1113 C6H10 3-Hexyne 1A1C2v
1114 C6H12 (E)-hex-3-ene 1AGCi
1115 C6H12 (Z)-hex-3-ene 1AC2
1116 C6H12 2,3-dimethylbut-1-ene 1A'C2
1117 C6H12 hex-1-ene 1A'Cs
1118 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1119 C4H2N2 Fumaronitrile 1AgC2h
1120 C5H6N+ Pyridinium 1A1C2v
1121 Na2CO3 Sodium Carbonate 1A1C2v
1122 MgSO4 Magnesium Sulfate 1A1C2v
1123 C3H2O3 vinylene carbonate   
1124 C2H2O4 Oxalic Acid 1AgC2h
1125 C2H4N2S2 Ethanedithioamide 1AGC2h
1126 C2H4CO3 Ethylene carbonate 1A1C2v
1127 C2H4CO3 Ethylene carbonate 1AC2
1128 C2H4O4 Formic acid dimer 1AGC2h
1129 C5H6O 2H-Pyran   
1130 C5H6O Pentadienal   
1131 C4H6O2 γ–Butyrolactone 1AC1
1132 C3H6O3 1,3,5-Trioxane 1A1C1
1133 C3H6S3 1,3,5-Trithiane 1A1C3v
1134 C4H7NO Ethoxyacetonitrile 1A'Cs
1135 C5H8O Cyclopentanone 1AC2
1136 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1137 C4H8O2 Ethyl acetate 1A'Cs
1138 C5H10O 2-methylbutyraldehyde 1AC1
1139 C5H10O 3-Pentanone 1A1C2v
1140 C4F2 difluorobutadiyne   
1141 ClCOClCO Oxalyl chloride 1AGC2h
1142 C2ClF3 Ethene, chlorotrifluoro-   
1143 CF2CCl2 difluorodichloroethylene 1A1C2v
1144 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1145 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1146 C2Br4 tetrabromoethene   
1147 CF3OF Trifluoromethylhypofluorite 1A'Cs
1148 SiF5- silicon pentafluoride anion   
1149 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1150 PF5 Phosphorus pentafluoride 1A1'D3h
1151 SF5 Sulfur pentafluoride 2A1C4v
1152 SF5+ pentafluoro sulfur cation 1A1'D3h
1153 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1154 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1155 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1156 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1157 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1158 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1159 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1160 C4H8O2 Butanoic acid 1AC1
1161 C7H7 cycloheptatrienyl radical 2A2C2v
1162 C7H7+ cycloheptatrienyl cation 1A1'D7h
1163 C7H14 cycloheptane 1AC2
1164 CH(CN)3 tricyanomethane   
1165 HN=C=C(CN)2 Dicyanoketenimine   
1166 C5H4O2 furfural 1A'OCCO cis
1167 C5H4O2 furfural 1A'OCCO trans
1168 C6H6O 2,5-Cyclohexadienone 1A1C2v
1169 C5H8O2 Acetylacetone 1AC2
1170 C7H10 Norbornene   
1171 C6H12O Oxepane   
1172 F2CCCF2 tetrafluoroallene   
1173 CF3COO- trifluoro acetate anion 1A'Cs
1174 PF6 Hexafluorophosphate neutral 2B2C2v
1175 PF6- Hexafluorophosphate ion 1A1GOh
1176 SF6 Sulfur Hexafluoride 1A1GOh
1177 SeF6 Selenium hexafluoride 1A1GOh
1178 SF5Cl sulfur chloropentafluoride 1A1C4v
1179 CF3CHF2 pentafluoroethane 1A'Cs
1180 C8H6 Calicene 1A1C2v
1181 C8H8 cubane 1A1GOh
1182 S4N4 Tetrasulfur tetranitride   
1183 C6H5CHO benzaldehyde 1A'Cs
1184 C5H9NO2 Proline 1AC1
1185 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1186 C4F4 tetrafluorcyclobutadiene 1AGC2h
1187 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1188 C2Cl6 hexachloroethane 1A1gD3d
1189 C6H4F2 1,4-difluorobenzene 1AgD2h
1190 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1191 C6H4Cl2 1,3-dichlorobenzene 1A1C2v
1192 C6H4Cl2 1,4-dichlorobenzene   
1193 C6H5NO nitrosobenzene 1A'Cs
1194 C9H12 n-propyl benzene 1A'Cs
1195 C(CN)4 tetracyanomethane 1A1Td
1196 C3H3N3O3 cyanuric acid 1A1'D3h
1197 C3F6 hexafluoropropene   
1198 C10H8 Azulene 1A1C2v
1199 C10H8 naphthalene 1AgD2h
1200 C10H10 bullvalene   
1201 C10H22 Decane 1AGC2h
1202 C4F6 perfluorobutadiene 1AC2
1203 B12H12-- Dodecahydrododecaborate(2-)   
1204 C12H8 biphenylene 1AgD2h
1205 S2F10 disulphur decafluoride   
1206 C13H10 Fluorene   
1207 C14H14 Bibenzyl 1AC2
1208 C6H5COC6H5 benzophenone 1AC2
1209 C19H16 Triphenylmethane 1AC3
1210 C24H12 Coronene 1A1GD6h
1211 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 k  
12 K- Potassium atom anion k-  
13 K+ Potassium atom cation k+  
14 Cu Copper atom cu  
15 Cu- Copper atom anion cu-  
16 Cu+ Copper atom cation cu+  
17 LiH- lithium hydride anion lih-  
18 NaH- sodium hydride anion nah-  
19 KH Potassium hydride kh  
20 KH+ Potassium hydrogen cation kh+  
21 Be- Beryllium atom anion be-  
22 Mg- Magnesium atom anion mg-  
23 Ca Calcium atom ca  
24 Ca- Calcium atom anion ca-  
25 Ca+ Calcium atom cation ca+  
26 Zn Zinc atom zn  
27 Zn- Zinc atom anion zn-  
28 Zn+ Zinc atom cation zn+  
29 BeH- berylium monohydride anion beh-  
30 BeH+ beryllium monohydride cation beh+  
31 MgH- magnesium monohydride anion mgh-  
32 MgH+ magnesium monohydride cation mgh+  
33 CaH Calcium monohydride cah  
34 CaH+ Calcium monohydride cation cah+  
35 ZnH Zinc monohydride znh  
36 CaH2 Calcium Hydride cah2  
37 ZnH2 Zinc hydride znh2  
38 B- Boron atom anion b-  
39 BH- boron monohydride anion bh-  
40 BH+ boron monohydride cation bh+  
41 AlH aluminum monohydride alh  
42 AlH- aluminum monohydride anion alh-  
43 AlH+ aluminum monohydride cation alh+  
44 BH2 boron dihydride bh2  
45 AlH2 aluminum dihydride alh2  
46 AlH2- aluminum dihydride anion alh2-  
47 AlH2+ aluminum dihydride cation alh2+  
48 BH3- boron trihydride anion bh3-  
49 AlH3+ aluminum trihydride cation alh3+  
50 AlH4- Aluminum tetrahydride anion alh4-  
51 C- Carbon atom anion c-  
52 Ti Titanium atom ti  
53 Ti- Titanium atom anion ti-  
54 Ti+ Titanium atom cation ti+  
55 Sn Tin atom sn  
56 Sn+ Tin cation sn+  
57 CH- methylidyne anion ch-  
58 CH+ Methylidyne cation ch+  
59 SiH2- silicon dihydride anion sih2-  
60 SiH2+ silicon dihydride cation sih2+  
61 SiH3- Silyl anion sih3-  
62 CH4+ Methane cation ch4+  
63 SiH4+ Silane cation sih4+  
64 SnH4 Stannane snh4  
65 N- Nitrogen atom anion n-  
66 P- Phosphorus atom anion p-  
67 P+ Phosphorus atom cation p+  
68 Sb Antimony atom sb  
69 NH Imidogen nh  
70 NH- Imidogen anion nh-  
71 NH+ imidogen cation nh+  
72 PH- phosphorus monohydride anion ph-  
73 PH+ phosphorus monohydride cation ph+  
74 SbH Antimony monohydride sbh  
75 ND2 Amidogen-d2 nd2  
76 NH2- amino anion nh2-  
77 PH2 Phosphino radical ph2  
78 PH2- Phosphino anion ph2-  
79 PH2+ Phosphino cation ph2+  
80 AsH2 Arsenic dihydride ash2  
81 ND3 Ammonia-d3 nd3  
82 SbH3 Stibine sbh3  
83 O- Oxygen atom anion o-  
84 Cr Chromium atom cr  
85 Te Tellurium atom te  
86 Te+ Tellurium atom cation te+  
87 DO Hydroxyl-d od  
88 DS Mercapto-d ds  
89 TeH Telluryl radical teh  
90 D2O Deuterium oxide d2o  
91 D2S Hydrogen sulfide-d2 d2s  
92 H2Te Hydrogen Telluride h2te  
93 Mn Manganese atom mn  
94 I Iodine atom iodine  
95 I- Iodine atom anion iodine-  
96 I+ Iodine atom cation iodine+  
97 DF Hydrofluoric acid-d df  
98 DCl Hydrochloric acid-d dcl  
99 HI Hydrogen iodide hi  
100 HI+ Hydrogen iodide cation hi+  
101 H2F+ dihydrogen fluoride cation h2f+  
102 H2I+ Iodonium h2i+  
103 Ne- Neon atom anion ne-  
104 Ar- Argon atom anion ar-  
105 Ar+ Argon atom cation ar+  
106 Fe Iron atom fe  
107 Xe Xenon atom xe  
108 NeH+ neon hydrogen cation neh+  
109 XeH+ Xenon, protonated xeh+  
110 Co Cobalt atom cobalt  
111 Ni Nickel atom ni  
112 Li2- lithium diatomic anion li2-  
113 NaLi- lithium sodium anion lina-  
114 NaLi+ lithium sodium cation lina+  
115 LiK Lithium Potassium lik  
116 NaK Sodium Potassium nak  
117 NaK+ Sodium Potassium diatomic cation nak+  
118 K2 Potassium diatomic k2  
119 Cu2 Copper diatomic cu2  
120 Be2- Beryllium diatomic anion be2-  
121 Be2+ Beryllium diatomic cation be2+  
122 Mg2- magnesium diatomic anion mg2-  
123 Mg2+ magnesium diatomic cation mg2+  
124 Ca2 Calcium diatomic ca2  
125 B2- Boron diatomic anion b2-  
126 Al2 Aluminum diatomic al2  
127 Al2- aluminum diatomic anion al2-  
128 Al2+ aluminum diatomic cation al2+  
129 CaC Calcium monocarbide cac  
130 BC- boron monocarbide anion bc-  
131 BC+ boron monocarbide cation bc+  
132 C2- carbon diatomic anion c2-  
133 SiC- silicon monocarbide anion sic-  
134 SiC+ silicon monocarbide cation sic+  
135 Si2 Silicon diatomic si2  
136 Si2- silcon diatomic anion si2-  
137 Si2+ silcon diatomic cation si2+  
138 Ge2 Germanium diatomic ge2  
139 C2H+ Ethynyl cation c2h+  
140 ZnCH2 Zinc methylene znch2  
141 CCH2 vinylidene vinylidene  
142 CuCH3 monomethyl copper cuch3  
143 ZnCH3 Zinc monomethyl znch3  
144 CH3CH methylmethylene ch3ch  
145 CH2SiH2 silaethylene ch2sih2  
146 C2H5+ Ethyl cation c2h5+  
147 CH3SiH3 methyl silane ch3sih3  
148 GeH3CH3 methyl germane geh3ch3  
149 LiN+ Lithium Nitride cation lin+  
150 BeN- Beryllium mononitride anion ben-  
151 BN- boron nitride anion bn-  
152 AlN- aluminum mononitride anion aln-  
153 AlN+ aluminum mononitride cation aln+  
154 BN+ boron nitride cation bn+  
155 AlN Aluminum nitride aln  
156 CN+ Cyano cation cn+  
157 CP Carbon monophosphide cp  
158 CP- carbon monophosphide anion cp-  
159 CP+ carbon monophosphide cation cp+  
160 SiN Silicon nitride sin  
161 SiN- silicon mononitride anion sin-  
162 SiN+ silicon mononitride cation sin+  
163 SiP- Silicon monophosphide anion sip-  
164 SiP+ Silicon monophosphide cation sip+  
165 TiN Titanium mononitride tin  
166 PN- phosphorus nitride anion pn-  
167 PN+ phosphorus nitride cation pn+  
168 P2- phosphorus diatomic anion p2-  
169 P2+ phosphorus diatomic cation p2+  
170 SbN Antimony nitride sbn  
171 As2 Arsenic diatomic as2  
172 HNB hydrogen nitrogen boron hnb  
173 HNC hydrogen isocyanide hnc  
174 HCN- Hydrogen cyanide anion hcn-  
175 HCP Phosphaethyne hcp  
176 NNH Dinitrogen monohydride nnh  
177 HPO Hydrogen phosphorus oxide hpo  
178 HPO+ Hydrogen phosphorus oxide cation hpo+  
179 CNH2+ N-protonated hydrogen isocyanide cnh2+  
180 H2CN+ hydrocyanonium cation h2cn+  
181 HCNH+ N-protonated HCN hcnh+  
182 P2H4 Diphosphine p2h4  
183 CH3PH2 Methyl phosphine ch3ph2  
184 CH3NH3+ protonated methylamine ch3nh3+  
185 LiO- lithium oxide anion lio-  
186 LiO+ lithium oxide cation lio+  
187 NaO- sodium oxide anion nao-  
188 NaO+ sodium oxide cation nao+  
189 KO Potassium monoxide ko  
190 KO+ Potassium monoxide cation ko+  
191 CuO Copper Monoxide cuo  
192 BeO- Beryllium monoxide anion beo-  
193 BeS beryllium sulfide bes  
194 MgO magnesium oxide mgo  
195 MgO- magnesium oxide anion mgo-  
196 MgO+ magnesium oxide cation mgo+  
197 CaO Calcium monoxide cao  
198 MgS magnesium sulfide mgs  
199 MgS- magnesium sulfide anion mgs-  
200 MgS+ magnesium sulfide cation mgs+  
201 CaS Calcium sulfide cas  
202 ZnO zinc monoxide zno  
203 ZnS Zinc sulfide zns  
204 BeS- Beryllium monosulfide anion bes-  
205 BeS+ Beryllium monosulfide cation bes+  
206 BO- boron monoxide anion bo-  
207 AlO Aluminum monoxide alo  
208 AlO- Aluminum monoxide anion alo-  
209 AlO+ aluminum monoxide cation alo+  
210 BS boron sulfide bs  
211 BS- boron monosulfide anion bs-  
212 BS+ boron monosulfide cation bs+  
213 AlS Aluminum sulfide als  
214 AlS- aluminum monosulfide anion als-  
215 AlS+ aluminum monosulfide cation als+  
216 BO+ boron monoxide cation bo+  
217 CS carbon monosulfide cs  
218 CS- carbon monosulfide anion cs-  
219 CS+ carbon monosulfide cation cs+  
220 SiO- silicon monoxide anion sio-  
221 SiO+ silicon monoxide cation sio+  
222 SiS- silicon monosulfide anion sis-  
223 SiS+ silicon monosulfide cation sis+  
224 CSe- Carbon monoselenide anion cse-  
225 CSe+ Carbon monoselenide cation cse+  
226 NS+ nitrogen sulfide cation ns+  
227 PO- phosphorus monoxide anion po-  
228 PO+ phosphorus monoxide cation po+  
229 PS- phosphorus monosulfide anion ps-  
230 PS+ phosphorus monosulfide cation ps+  
231 AsO Arsenic monoxide aso  
232 SO- sulfur monoxide anion so-  
233 S2- sulfur diatomic anion s2-  
234 S2+ sulfur diatomic cation s2+  
235 SeO- selenium monoxide anion seo-  
236 SeO+ selenium monoxide cation seo+  
237 SeS Selenium monosulfide ses  
238 SeS- selenium monosulfide anion ses-  
239 SeS+ selenium monosulfide cation ses+  
240 TeO Tellurium monoxide teo  
241 Se2- selenium diatomic anion se2-  
242 Se2+ selenium diatomic cation se2+  
243 Te2 Tellurium diatomic te2  
244 NaOH sodium hydroxide naoh  
245 KOH Potassium hydroxide koh  
246 MgOH magnesium hydroxide mgoh  
247 CaOH Calcium monohydroxide caoh  
248 HCS Thioformyl radical hcs  
249 HCS- Thioformyl anion hcs-  
250 HCS+ Thioformyl cation hcs+  
251 HNO- Nitrosyl hydride anion hno-  
252 HNS Sulfur imide hns  
253 HNS- Sulfur imide anion hns-  
254 HO2- Hydroperoxy anion ho2-  
255 CH3O Methoxy radical ch3o  
256 CH3S thiomethoxy ch3s  
257 H3O2+ hydrogen peroxide, protonated h3o2+  
258 CH3SeH Methane selenol ch3seh  
259 H2ONH3 Water Ammonia Dimer h2onh3  
260 LiCl- lithium chloride anion licl-  
261 LiCl+ lithium chloride cation licl+  
262 NaF- sodium fluoride anion naf-  
263 KF Potassium Fluoride kf  
264 NaCl- sodium chloride anion nacl-  
265 NaCl+ sodium chloride cation nacl+  
266 KCl Potassium Chloride kcl  
267 CuF Copper monofluoride cuf  
268 LiBr- lithium bromide anion libr-  
269 LiBr+ lithium bromide cation libr+  
270 CuCl Copper monochloride cucl  
271 NaBr Sodium Bromide nabr  
272 NaBr- sodium bromide anion nabr-  
273 NaBr+ sodium bromide cation nabr+  
274 KBr Potassium Bromide kbr  
275 LiI Lithium Iodide lii  
276 NaI Sodium Iodide nai  
277 KI Potassium Iodide ki  
278 LiF- lithium fluoride anion lif-  
279 BeF Beryllium monofluoride bef  
280 BeF+ Beryllium monofluoride cation bef+  
281 BeCl beryllium monochloride becl  
282 MgF Magnesium monofluoride mgf  
283 MgF- magnesium fluoride anion mgf-  
284 CaF Calcium monofluoride caf  
285 MgCl magnesium monochloride mgcl  
286 MgCl- magnesium monochloride anion mgcl-  
287 MgCl+ magnesium monochloride cation mgcl+  
288 CaCl calcium monochloride cacl  
289 ZnF- Zinc monofluoride anion znf-  
290 ZnF+ Zinc monofluoride cation znf+  
291 ZnCl Zinc monochloride zncl  
292 CaBr Calcium monobromide cabr  
293 BeCl- beryllium monochloride anion becl-  
294 BeCl+ beryllium monochloride cation becl+  
295 BF- Boron monofluoride anion bf-  
296 BF+ Boron monofluoride cation bf+  
297 AlF- Aluminum monofluoride anion alf-  
298 AlF+ Aluminum monofluoride cation alf+  
299 BCl boron monochloride bcl  
300 BCl- boron monochloride anion bcl-  
301 BCl+ boron monochloride cation bcl+  
302 AlCl- aluminum monochloride anion alcl-  
303 AlCl+ aluminum monochloride cation alcl+  
304 AlI Aluminum monoiodide ali  
305 CF- carbon monofluoride anion cf-  
306 CF+ carbon monofluoride cation cf+  
307 CCl carbon monochloride ccl  
308 CCl- carbon monochloride anion ccl-  
309 CCl+ carbon monochloride cation ccl+  
310 SiCl- silicon monochloride anion sicl-  
311 SiCl+ silicon monochloride cation sicl+  
312 NF nitrogen fluoride nf  
313 NF- nitrogen monofluorine anion nf-  
314 NF+ nitrogen monofluoirde cation nf+  
315 NCl- nitrogen monochloride anion ncl-  
316 NCl+ nitrogen monochloride cation ncl+  
317 PF phosphorus monofluoride pf  
318 PF- phosphorus monofluoride anion pf-  
319 PF+ phosphorus monofluoride cation pf+  
320 PCl phosphorus chloride pcl  
321 PCl- phosphorus monochloride anion pcl-  
322 PCl+ phosphorus monochloride cation pcl+  
323 SbF Antimony monofluoride sbf  
324 SbCl Antimony monochloride sbcl  
325 FO- flourine oxide anion fo-  
326 FO+ fluorine monoxide cation fo+  
327 ClO- chlorine monoxide anion clo-  
328 SF- sulfur monofluoride anion sf-  
329 SCl- sulfur monochloride anion scl-  
330 IO Iodine monoxide io  
331 ClF- clorine monofluoride anion clf-  
332 BrF- bromine fluoride anion brf-  
333 BrF+ bromine fluoride cation brf+  
334 BrCl- bromine chloride anion brcl-  
335 BrCl+ bromine chloride cation brcl+  
336 IF Iodine monofluoride if  
337 ICl Iodine monochloride icl  
338 IBr Iodine monobromide ibr  
339 I2 Iodine diatomic i2  
340 I2+ Iodine diatomic cation i2+  
341 DOCl Hypochlorous acid-d docl  
342 HOI Hypoiodous acid hoi  
343 FHF Hydrogen difluoride fhf  
344 FHF- Hydrogen difluoride anion fhf-  
345 NH2F monofluoroamine nh2f  
346 H2F2 Hydrogen fluoride dimer h2f2  
347 CH3I methyl iodide ch3i  
348 SiH3I Silyl Iodide sih3i  
349 Ne2 Neon diatomic ne2  
350 C3+ carbon trimer cation c3+  
351 C3H3 Propargyl radical propargyl  
352 C3H3- Propargyl anion c3h3-  
353 C3H3+ cyclopropenyl cation cpr+  
354 C3H3+ Propargyl cation c3h3+  
355 C3H5+ Allyl cation allyl+  
356 Zn(CH3)2 dimethyl zinc dmz  
357 SiH2(CH3)2 dimethylsilane dms  
358 KCN Potassium cyanide kcn  
359 CuCN Copper cyanide cucn  
360 N3- azide anion n3-  
361 HCNN diazomethyl radical hcnn  
362 CH2N2 diazirine ch2n2  
363 CH2NN diazomethane ch2nn  
364 CH3CN+ Acetonitrile cation ch3cn+  
365 CH3NC methyl isocyanide ch3nc  
366 NHCHNH2 aminomethanimine cn2h4  
367 C2H5N Aziridine c2h5n  
368 CH2CHNH2 aminoethene aminoethene  
369 CH2NCH3 N-methylmethanimine nmm  
370 NH2BHNH2 diaminoborane nh2bhnh2  
371 CH3NHCH3 Dimethylamine ch3nhch3  
372 NH2CH2NH3+ diaminoethane, protonated pdam  
373 CNO- fulminate cno-  
374 NCO- cyanate nco-  
375 SCN thiocyanato radical scn  
376 SCN- thiocyanide anion scn-  
377 BO2 Boron dioxide bo2  
378 BO2- Boron dioxide anion bo2-  
379 BO2+ Boron dioxide cation bo2+  
380 N2O+ Nitrous oxide cation n2o+  
381 CO2- Carbon dioxide anion co2-  
382 OCS+ Carbonyl sulfide cation cos+  
383 SiO2 silicon dioxide sio2  
384 CS2+ Carbon disulfide cation cs2+  
385 SCTe Carbon sulfide Telluride scte  
386 NO2- Nitrogen dioxide anion no2-  
387 PO2 Phosphorus dioxide po2  
388 PO2- Phosphorus dioxide anion po2-  
389 PO2+ Phosphorus dioxide cation po2+  
390 O3- Ozone anion o3-  
391 O3+ Ozone cation o3+  
392 SO2- Sulfur dioxide anion so2-  
393 SO2+ Sulfur dioxide cation so2+  
394 S3- Sulfur trimer anion s3-  
395 TeO2 Tellurium Dioxide teo2  
396 CS2H+ Carbon disulfide, protonated cs2h+  
397 HNCO Isocyanic acid hnco  
398 HOCN cyanic acid hocn  
399 HCO2- formate anion hco2-  
400 HNNO nitrosoazane hnno  
401 HOCO+ Hydrocarboxyl cation hoco+  
402 HNO2 Nitrous acid hno2  
403 HNO2+ nitrous acid cation hno2+  
404 CH2CO+ Ketene cation ch2co+  
405 HCCOH ethynol hccoh  
406 CH2O2 Dioxirane diox  
407 CH2CHO Vinyloxy radical ch2cho  
408 CH3CO Acetyl radical ch3co  
409 CH3CO- Acetyl anion ch3co-  
410 CH3CO+ acetyl cation ch3co+  
411 CH2OOH CH2OOH radical ch2ooh  
412 CH3OO methylperoxy radical ch3oo  
413 CH3OO- methylperoxy anion ch3oo-  
414 CH3OO+ methylperoxy cation ch3oo+  
415 CH2CHOH ethenol ch2choh  
416 NH3CHO+ Formamide, N-Protonated nh3cho+  
417 CH3OOH Methyl peroxide ch3ooh  
418 H2OH2CO water formaldehyde dimer h2oh2co  
419 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
420 CH3CH2O Ethoxy radical ethoxy  
421 CH3OCH2 methoxymethyl radical ch3och2  
422 CH3OHH2O methanol water dimer ch3ohh2o  
423 H2OCH3OH water methanol dimer h2och3oh  
424 ZnF2 Zinc difluoride znf2  
425 FCN Cyanogen fluoride fcn  
426 ClCN chlorocyanogen clcn  
427 ICN Cyanogen iodide icn  
428 MgCl2 Magnesium dichloride mgcl2  
429 CaCl2 Calcium Chloride cacl2  
430 ZnCl2 Zinc dichloride zncl2  
431 CaBr2 Calcium dibromide cabr2  
432 CaF2 Calcium difluoride caf2  
433 BrNO Nitrosyl bromide brno  
434 INO Nitrosyl iodide ino  
435 CF2- Difluoromethylene anion cf2-  
436 CF2+ Difluoromethylene cation cf2+  
437 CCl2 dichloromethylene ccl2  
438 CCl2- dichloromethylene anion ccl2-  
439 CCl2+ dichloromethylene cation ccl2+  
440 SiCl2 Dichlorosilylene sicl2  
441 FOO Dioxygen monofluoride radical foo  
442 ClOO chloroperoxy radical cloo  
443 ClOO+ chloroperoxy cation cloo+  
444 OClO+ Chlorine dioxide cation oclo+  
445 ClS2 Sulfur chloride cls2  
446 NF2 Difluoroamino radical nf2  
447 NF2+ Difluoroamino cation nf2+  
448 F2O Difluorine monoxide f2o  
449 SF2+ sulfur difluoride cation sf2+  
450 Cl2O Dichlorine monoxide cl2o  
451 BrOCl Bromine hypochlorite brocl  
452 BrOBr Bromine oxide brobr  
453 I3- triiodide i3-  
454 HCCF+ fluoroacetylene cation hccf+  
455 HFCO formyl fluoride hfco  
456 COHCl Formyl chloride cohcl  
457 COHBr Formyl bromide cohbr  
458 BHF2 Difluoroborane bhf2  
459 BHCl2 Borane, dichloro- bhcl2  
460 HOClO Chlorous acid hoclo  
461 CH2FCl fluorochloromethane ch2fcl  
462 CH2FI fluoroiodomethane ch2fi  
463 CH2ClI chloroiodomethane ch2cli  
464 CH2BrI bromoiodomethane ch2bri  
465 CH2I2 Diiodomethane ch2i2  
466 CH2CHF+ fluoroethene cation ch2chf+  
467 C2H3Cl Ethene, chloro- ch2chcl  
468 C2H3Br vinyl bromide c2h3br  
469 C2H3I Vinyl iodide c2h3i  
470 CH3OCl methyl hypochlorite ch3ocl  
471 C2H5F fluoroethane c2h5f  
472 CH3CH2Cl Ethyl chloride c2h5cl  
473 CH3SiFH2 fluoromethylsilane ch3sifh2  
474 C2H5I Ethyl iodide c2h5i  
475 XeF2 Xenon difluoride xef2  
476 C4+ Carbon tetramer cation c4+  
477 C2H3CCH 1-Buten-3-yne c2h3cch  
478 H2CCCCH2 Butatriene h2cccch2  
479 C4H6 Cyclobutene c822355  
480 C4H6 Methylenecyclopropane c6142730  
481 CH2CCHCH3 1,2-Butadiene butad12  
482 CH3CCCH3 2-Butyne c503173  
483 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
484 CH3CHCHCH3 2-Butene, (E)- bute2e  
485 CH3CHCHCH3 2-Butene, (Z)- bute2z  
486 B(CH3)3 trimethylborane bme3  
487 Al(CH3)3 trimethyl aluminum tma  
488 C(CH3)3 Tert-butyl radical tbutyl  
489 CH2CH(CH3)2 Isobutyl radical isobutyl  
490 CH3CHCH2CH3 2-Butyl radical butyl2  
491 CH3CH(CH3)CH3 Isobutane isobutane  
492 SiH(CH3)3 trimethylsilane trimsi  
493 C2N2+ Cyanogen cation c2n2+  
494 P4 Phosphorus tetramer p4  
495 HCCCN Cyanoacetylene hcccn  
496 C3H3N acrylonitrile ch2chcn  
497 CH5N3 Guanidine guanidine  
498 C3H7N Cyclopropylamine cpram  
499 C3H7N Azetidine azet  
500 C2H8N2 Ethylenediamine ethdiam  
501 CH3NHNHCH3 dimethyl hydrazine dmh  
502 CH3CH(NH2)CH3 2-Propanamine pram2  
503 N(CH3)3 Trimethylamine trimeam  
504 As(CH3)3 trimethyl arsine tmas  
505 Li2O2 dilithium dioxide li2o2  
506 K2O2 dipotassium dioxide k2o2  
507 B2O2 Diboron dioxide b2o2  
508 CO3-- carbonate co3--  
509 NO3 Nitrogen trioxide no3  
510 SO3- Sulfur trioxide anion so3-  
511 SO3+ Sulfur trioxide cation so3+  
512 TeO3 Tellurium trioxide teo3  
513 HCO3- bicarbonate anion hco3-  
514 HSO3 Hydroxysulfonyl radical hso3  
515 C2H2CO cyclopropenone c2h2co  
516 HCCCHO 2-propynal hcccho  
517 C2H2O2+ Ethanedial cation c2h2o2+  
518 H2CO3 Carbonic acid h2co3  
519 H2CS3 thiocarbonic acid h2cs3  
520 CH3COO- acetate anion ch3coo-  
521 CH3ONO Methyl nitrite ch3ono  
522 H3BO3 Boric acid h3bo3  
523 C3H4O 2-Propyn-1-ol c107197  
524 C3H4O allenol c9000071  
525 C3H4O Cyclopropanone cpone  
526 C3H4O Methylketene c6004440  
527 NH2CONH2+ Urea cation urea+  
528 NH2CSNH2 Thiourea thiourea  
529 C2H4O2 1,3-dioxetane c2h4o2  
530 CH3COOH Acetic acid ch3cooh  
531 CH3OCHO methyl formate ch3ocho  
532 CHOCH2OH hydroxy acetaldehyde haa  
533 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
534 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
535 HCOOHH2O Formic acid water dimer hcoohh2o  
536 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
537 CH3CONH2 Acetamide acetamide  
538 C2H5OO ethylperoxy radical c2h5oo  
539 C3H6O Propylene oxide prox  
540 C3H6S Thietane thietane  
541 C3H6S Thiirane, methyl- methiirane  
542 C2H6O2 1,2-Ethanediol ethdiol  
543 CH3OOCH3 dimethylperoxide dmp  
544 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
545 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
546 CH3COHCH3+ acetone, protonated acetoneh+  
547 CH3CHOHCH3 Isopropyl alcohol isoproh  
548 C3H7SH 1-Propanethiol prsh  
549 CH3CHSHCH3 2-Propanethiol isoprsh  
550 CH3SCH2CH3 Ethane, (methylthio)- etsme  
551 H2OCH3OCH3 water dimethylether dimer h2och3och3  
552 Na2F2 Sodium Fluoride Dimer na2f2  
553 Na2Cl2 Disodium dichloride na2cl2  
554 C2F2 difluoroacetylene c2f2  
555 C2Cl2 dichloroacetylene c2cl2  
556 C2Cl2+ dichloroacetylene cation c2cl2+  
557 ClNO2 Nitryl chloride clno2  
558 BrONO Bromine nitrite brono  
559 N2F2 (Z)-Difluorodiazene n2f2_z  
560 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
561 COFCl Carbonic chloride fluoride cofcl  
562 CCl2O Phosgene cl2co  
563 COBr2 Carbonic dibromide cobr2  
564 BF3- Borane, trifluoro- anion bf3-  
565 AlF2Cl Aluminum chloride difluoride alclf2  
566 AlFCl2 Aluminum dichloride fluoride alcl2f  
567 AlCl3 Aluminum trichloride alcl3  
568 AlBr3 Aluminum Bromide albr3  
569 ClO3 Chlorine trioxide clo3  
570 ClO3- chlorate anion clo3-  
571 BrO3- Bromate anion bro3-  
572 CF3 Trifluoromethyl radical cf3  
573 CCl3 Trichloromethyl radical ccl3  
574 CCl3- Trichloromethyl anion ccl3-  
575 CCl3+ Trichloromethyl cation ccl3+  
576 SiCl3 trichlorosilyl radical sicl3  
577 SiCl3+ trichlorosilyl cation sicl3+  
578 FOOF Perfluoroperoxide foof  
579 FSSF Difluorodisulfane fssf  
580 S2F2 Thio-thionyl fluoride s2f2  
581 SOCl2 thionyl chloride socl2  
582 SeOCl2 selenium oxychloride seocl2  
583 NF3- Nitrogen trifluoride anion nf3-  
584 NF3+ Nitrogen trifluoride cation nf3+  
585 PF3 Phosphorus trifluoride pf3  
586 AsF3 Arsenic trifluoride asf3  
587 PCl3 Phosphorus trichloride pcl3  
588 SbF3 Antimony Trifluoride sbf3  
589 SbCl3 Antimony Trichloride sbcl3  
590 AsBr3 Arsenic tribromide asbr3  
591 NI3 Nitrogen triiodide ni3  
592 PI3 Phosphorus triiodide pi3  
593 ClSSCl Disulfur dichloride s2cl2  
594 BrF3 Bromine trifluoride brf3  
595 IF3 iodone trifluoride if3  
596 CHF2Cl difluorochloromethane chf2cl  
597 CHFCl2 fluorodichloromethane chfcl2  
598 SiHCl3 Trichlorosilane sihcl3  
599 CHF2I difluoroiodomethane chf2i  
600 CHFClI fluorochloroiodomethane chfcli  
601 CHCl2I dichloroiodomethane chcl2i  
602 CHClBr2 Methane, dibromochloro- chclbr2  
603 CHBr3 bromoform chbr3  
604 CHI3 Iodoform chi3  
605 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
606 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
607 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
608 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
609 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
610 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
611 C2H2Br2 1,1-dibromoethene c2h2br2  
612 CH2FCHO Fluoroacetaldehyde ch2fcho  
613 CH3COF Acetyl fluoride ch3cof  
614 CH2ClCHO chloroacetaldehyde ch2clcho  
615 CH3COCl Acetyl Chloride ch3cocl  
616 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
617 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
618 CH2CFCH3 2-fluoropropene 2fpro  
619 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
620 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
621 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
622 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
623 CH3CH2CH2Br n-propyl bromide prbr  
624 CH3CHBrCH3 i-propyl bromide iprbr  
625 C3H9O+ trimethyl oxonium cation c3h9o+  
626 C5H5 cyclopentadienyl radical c5h5  
627 C5H5- cylopentadienyl anion c5h5-  
628 C5H6 1,3-Cyclopentadiene c542927  
629 C5H6 1-Buten-3-yne, 2-methyl- c78808  
630 C5H6 3-Penten-1-yne, (E)- c2004695  
631 C5H6 3-Penten-1-yne, (Z)- c1574409  
632 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
633 C5H6 Cyclopropylacetylene c6746947  
634 C5H7 1,3-pentadienyl radical pdyl  
635 C5H7 cyclopentenyl radical cpyl  
636 C5H8 1,2-Butadiene, 3-methyl- c598254  
637 C5H8 1,2-Pentadiene c591957  
638 C5H8 1,3-Butadiene, 2-methyl- c78795  
639 C5H8 1,3-Pentadiene, (E)- c2004708  
640 C5H8 1,3-Pentadiene, (Z)- c1574410  
641 C5H8 1,4-Pentadiene c591935  
642 C5H8 1-pentyne a1pentyne  
643 C5H8 2,3-Pentadiene c591968  
644 C5H8 Cyclobutane, methylene- c1120565  
645 C5H8 Cyclopentene c142290  
646 CH3CCCH2CH3 2-Pentyne 2pentyne  
647 C5H10 1-Butene, 2-methyl- c563462  
648 C5H10 2-Butene, 2-methyl- c513359  
649 C5H10 2-Pentene, (E)- c646048  
650 C5H10 2-Pentene, (Z)- c627203  
651 C5H10 Cyclopentane c287923  
652 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
653 CH2CHCH2CH2CH3 1-pentene pentene  
654 C5H11 2-Methylbut-2-yl radical c4348350  
655 C5H12 Butane, 2-methyl- buta2  
656 C5H12 Pentane pentane  
657 C5H12 Propane, 2,2-dimethyl- neopentane  
658 Si(CH3)4 tetramethylsilane tms  
659 N2O3 Dinitrogen trioxide n2o3  
660 C3H2N2 Malononitrile c3h2n2  
661 C2H3N3 1H-1,2,4-Triazole c288880  
662 C3H4N2 1H-Pyrazole 1hpyraz  
663 C4H5N (E)-2-Butenenitrile c627269  
664 C4H5N (Z)-2-Butenenitrile c1190767  
665 C4H5N 2H-pyrrole pyrrole2  
666 C4H5N 3H-pyrrole pyrrole3  
667 C4H5N Cyclopropanecarbonitrile c5500210  
668 CH2CHCH2CN Allylcyanide ch2chch2cn  
669 C3H6N2 3-Aminopropionitrile c151188  
670 C5H8 Bicyclo[2.1.0]pentane c185944  
671 C5H8 Spiropentane c157404  
672 C4H9N Cyclobutylamine cbam  
673 C4H9N Pyrrolidine pyrrolidine  
674 C3H10N2 1,2-Diaminopropane diampr12  
675 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
676 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
677 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
678 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
679 C3O2+ Carbon suboxide cation c3o2+  
680 CaCO3 Calcium Carbonate caco3  
681 PO4--- phosphate po4---  
682 SO4-- sulfate so4--  
683 HSO4- bisulfate anion hso4-  
684 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
685 CHOCOOH oxo acetic acid oaa  
686 H2SO4 Sulfuric acid h2so4  
687 CH3C(O)OO acetyl peroxy radical ch3coo2  
688 CH3NO3 Methyl nitrate ch3no3  
689 H3PO4 Phosphoric Acid h3po4  
690 C4H4O+ Furan cation furan+  
691 C4H4S Thiophene furans  
692 C3H4O2 β–Propiolactone beta  
693 C3H4O2 2-Propenoic acid propenoic2  
694 C3H4O2 propanedial propanedial  
695 C3H4O2 propenalol propenalol  
696 C2H4O3 trioxolane124 triox  
697 HOCH2COOH Hydroxyacetic acid hac  
698 CH2CHCONH2 Acrylamide c79061  
699 CH5N3S Hydrazinecarbothioamide c79196  
700 H2NCH2COOH Glycine glycine  
701 C4H6O cis-2-butenal butenal2c  
702 C4H6O Cyclobutanone cbutone  
703 C4H6O Furan, 2,3-dihydro- furan23h  
704 C4H6O Furan, 2,5-dihydro- furan25h  
705 CH2CHOCHCH2 Vinyl ether vinylether  
706 CHOCHCHCH3 2-Butenal butenal2  
707 C4H6S Thiophene, 2,3-dihydro- thiop23h  
708 C4H6S Thiophene, 2,5-dihydro- thiop25h  
709 C2H6N2O Urea, methyl- c598505  
710 C3H6O2 1,3-Dioxolane dioxolane  
711 CH3COOCH3 methyl acetate aame  
712 CH3SSSCH3 dimethyl trisulfide c2h6s3  
713 C3H7NO dimethylformamide dmf  
714 C3H7NO Propanamide propanam  
715 C2H3OC2H5 Ethene, ethoxy- c109922  
716 C4H8O Cyclobutanol c2919235  
717 C4H8O Furan, tetrahydro- thf  
718 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
719 CH3COCH2CH3 2-Butanone buta2one  
720 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
721 CHOCH2CH2CH3 Butanal butanal  
722 C3H8O2 1,3-Propanediol c504632  
723 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
724 C3H8O2 Methane, dimethoxy- c109875  
725 C3H8O2 Propylene glycol c57556  
726 C3H8S2 1,3-Propanedithiol c109808  
727 C4H10O 1-Propanol, 2-methyl- c78831  
728 C4H10O 2-Butanol, (.+/-.)- butanol2  
729 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
730 C4H10O Propane, 2-methoxy- c598538  
731 C4H10O+ 1-Butanol cation butanol1+  
732 C2H5SC2H5 Diethyl sulfide etset  
733 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
734 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
735 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
736 FNO3 Fluorine nitrate fno3  
737 ClONO2 Chlorine nitrate clono2  
738 TiCl4 Titanium tetrachloride ticl4  
739 ClO4- perchlorate anion clo4-  
740 BF4- tetrafluoroboron anion bf4-  
741 ClFO3 Perchloryl fluoride clfo3  
742 SO2F2 Sulfuryl fluoride so2f2  
743 SO2Cl2 Sulfuryl chloride so2cl2  
744 F3NO Nitrogen trifluoride oxide f3no  
745 F3PO Phosphoryl fluoride pf3o  
746 Cl3PO Phosphoryl chloride pcl3o  
747 CF4 Carbon tetrafluoride cf4  
748 SiF4 Silicon tetrafluoride sif4  
749 CFCl3 Trichloromonofluoromethane cfcl3  
750 CCl4+ Carbon tetrachloride cation ccl4+  
751 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
752 SiCl4 Silane, tetrachloro- sicl4  
753 CF3I trifluoroiodomethane cf3i  
754 CBrCl3 Methane, bromotrichloro- cbrcl3  
755 CBr2F2 Methane, dibromodifluoro- cbr2f2  
756 GeCl4 Germanium Tetrachloride gecl4  
757 CCl3I trichloroiodomethane ccl3i  
758 CFClBrI fluorochlorobromoiodomethane cfclbri  
759 CF2I2 difluorodiiodomethane cf2i2  
760 CBr4 Carbon tetrabromide cbr4  
761 CCl2I2 dichlorodiiodomethane ccl2i2  
762 CBr3I tribromoiododmethane cbr3i  
763 CI4 tetraiodomethane ci4  
764 SiI4 silicon tetraiodide sii4  
765 C2HF3 Trifluoroethylene c2hf3  
766 C2HF3+ Trifluoroethylene cation c2hf3+  
767 CHClCCl2 Trichloroethylene chclccl2  
768 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
769 HSO3F Fluorosulfonic acid hso3f  
770 CHClCCHCl 1,3-dichloroallene chclcchcl  
771 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
772 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
773 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
774 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
775 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
776 NH3BCl3 Amminetrichloroboron nh3bcl3  
777 C3H5ClO Oxirane, (chloromethyl)- c106898  
778 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
779 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
780 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
781 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
782 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
783 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
784 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
785 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
786 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
787 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
788 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
789 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
790 C4H9F 1-fluorobutane butaf1  
791 CH3CHFCH2CH3 2-fluorobutane butaf2  
792 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
793 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
794 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
795 XeF4 Xenon tetrafluoride xef4  
796 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
797 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
798 C6H4 Benzyne benzyne  
799 C6H5 phenyl phenyl  
800 C6H6 2,4-Hexadiyne hexadiyne  
801 C6H6 3,4-Dimethylenecyclobutene cb34m  
802 C6H6+ Benzene cation c6h6+  
803 C6H8 (E)-hexa-1,3,5-triene c821078  
804 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
805 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
806 C6H8 1,3-Cyclohexadiene cyhexadiene13  
807 C6H8 1,4-Cyclohexadiene cyhexadiene14  
808 C6H8 3-Methylenecyclopentene c930267  
809 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
810 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
811 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
812 C6H10 1,3-Hexadiene, (E)- hexdi13e  
813 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
814 C6H10 1,4-Hexadiene, (E)- hexdi14t  
815 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
816 C6H10 1-Butyne, 3,3-dimethyl- c917920  
817 C6H10 1-Hexyne hexyne1  
818 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
819 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
820 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
821 C6H10 2-Hexyne c764352  
822 C6H10 cyclohexene cyclohexene  
823 C6H10 Cyclopentene, 1-methyl- c693890  
824 C6H10 Cyclopentene, 3-methyl- c1120623  
825 C6H10 Cyclopentene, 4-methyl- c1759815  
826 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
827 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
828 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
829 C6H12 (E)-2-Hexene e2hexene  
830 C6H12 (E)-3-methylpent-2-ene c616126  
831 C6H12 (Z)-3-methylpent-2-ene c922623  
832 C6H12 (Z)-hex-2-ene z2hexene  
833 C6H12 2,3-dimethyl-but-2-ene tmeet  
834 C6H12 3-methylenepentane c760214  
835 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
836 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
837 C6H12 Cyclohexane cyclohexane  
838 C6H12 Cyclopentane, methyl- c96377  
839 C6H12 Ethylcyclobutane c4806615  
840 C6H14 Butane, 2,2-dimethyl- buta22  
841 C6H14 Butane, 2,3-dimethyl- buta23  
842 C6H14 Hexane hexane  
843 C6H14 Pentane, 2-methyl- penta2  
844 C6H14 Pentane, 3-methyl- penta3  
845 C4N2 2-Butynedinitrile c4n2  
846 C2H2N4 sym-tetrazine ttz  
847 C3H3N3 1,3,5-Triazine triazine135  
848 CH3N5 5-Aminotetrazole c4418615  
849 C4H4N2 1,3-Diazine diazine13  
850 C4H4N2 Pyrazine pyrazine  
851 C4H4N2 Pyridazine pyridazine  
852 C4H4N2 Succinonitrile c110612  
853 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
854 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
855 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
856 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
857 C5H5N E-2,4-pentadienenitrile bdcn  
858 C5H5N Pyridine pyridine  
859 B3N3H6 borazine borazine  
860 C6H6 Fulvene fulvene  
861 C4H6N2 1H-Imidazole, 2-methyl- c693981  
862 C5H7N (E)-2-Pentenenitrile c26294984  
863 C5H7N (E)-3-Pentenenitrile c16529661  
864 C5H7N (Z)-2-Pentenenitrile c25899507  
865 C5H7N 1H-Pyrrole, 1-methyl- c96548  
866 C5H7N Cyclobutanecarbonitrile c4426113  
867 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
868 C5H9N Butanenitrile, 2-methyl- c18936179  
869 C5H9N Pentanenitrile c110598  
870 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
871 C6H10 Bicyclo[3.1.0]hexane c285585  
872 C5H11N Cyclopentanamine cypentam  
873 C5H11N Piperidine piper  
874 C4H12N2 1,2-Butanediamine c4426486  
875 C4H12N2 2-Methyl-1,2-propanediamine c811938  
876 Li2CO3 Lithium Carbonate li2co3  
877 C2O4-- oxalate anion c2o4  
878 N2O4 Dinitrogen tetroxide n2o4  
879 C2H3NO3 Oxamic acid oxamic  
880 C4H4O2 2(5H)-Furanone furanone  
881 C4H4O2 2-Oxetanone, 4-methylene- c674828  
882 C2H4N2O2 Oxalamide oxalamide  
883 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
884 C3H4S3 1,3-Dithiolane-2-thione c822388  
885 C4H5NO 3-Methylisoxazole isox3m  
886 C4H5NO Isoxazole, 5-methyl- c5765446  
887 C4H5NS 4-Methylthiazole c693958  
888 C2H5NO3 Nitric acid, ethyl ester c625581  
889 C5H6O 2-methylfuran furan2m  
890 C5H6O 3-Methylfuran furan3m  
891 C5H6S Thiophene, 2-methyl- c554143  
892 C5H6S Thiophene, 3-methyl- c616444  
893 C4H6O2 2,3-Butanedione c431038  
894 C4H6O2 2-Propenoic acid, methyl ester c96333  
895 C4H6O2 Crotonic Acid crot  
896 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
897 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
898 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
899 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
900 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
901 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
902 C4H6OS Vinyl sulfoxide c1115157  
903 CH6N4S Carbonothioic dihydrazide thiacarb  
904 C2H6N2O2 (E)-Azodioxymethane c37765154  
905 C2H6N2O2 Dimethylnitroamine c4164287  
906 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
907 C2H6O3S Sulfurous acid, dimethyl ester c616422  
908 C4H7NO 2-Pyrrolidinone c616455  
909 C4H7NO Methacrylamide c79390  
910 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
911 HCONH2CN2H4 formamide aminomethanimine dimer d13  
912 C3H7ONO Propyl nitrite prono  
913 CH3CH(CH3)ONO Isopropyl nitrite c541424  
914 CH3CH(NH2)COOH Alanine alanine  
915 CH3NHCH2COOH Sarcosine sarcosine  
916 NH2CH2CH2COOH β–alanine betaalanine  
917 NH2COOC2H5 Urethane urethane  
918 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
919 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
920 C5H8O Methyl cyclopropyl ketone c765435  
921 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
922 NH2CONHC2H5 Urea, ethyl- c625525  
923 C4H8O2 1,3-Dioxane dioxan13  
924 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
925 C4H8O2 1,4-Dioxane dioxan14  
926 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
927 C4H8OS s-Ethyl thioacetate c625605  
928 C3H8O3 1,2,3-Propanetriol glycerin  
929 C3H8O2S (Methylsulfonyl)ethane c594434  
930 C4H9NO Butanamide c541355  
931 C4H9NO Propanamide, 2-methyl- c563837  
932 C5H10O 2-Butanone, 3-methyl- c563804  
933 C5H10O 2H-Pyran, tetrahydro- c142687  
934 C5H10O 2-Pentanone mpk  
935 C5H10O Cyclopentanol c96413  
936 C5H10O Oxetane, 3,3-dimethyl- c6921353  
937 C5H10O Pentanal pal  
938 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
939 C5H10S 3-Ethylthio-1-propene c5296628  
940 C5H10S Cyclopentanethiol c1679078  
941 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
942 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
943 C4H10O2 1,1-Dimethoxyethane c534156  
944 C4H10O2 1,3-Butanediol budiol13  
945 C4H10O2 1,4-Butanediol budiol14  
946 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
947 C4H10OS Diethyl sulfoxide c70291  
948 C4H10S2 1,4-Butanedithiol budisl14  
949 C4H11NO Diethylhydroxylamine c3710847  
950 C5H12O 1-Butanol, 2-methyl- c137326  
951 C5H12O 1-Butanol, 3-methyl- c123513  
952 C5H12O 1-Pentanol pentanol1  
953 C5H12O 2-Butanol, 3-methyl- c598754  
954 C5H12O 2-Pentanol peol2  
955 C5H12O 3-Pentanol pentan3ol  
956 C5H12O Butane, 1-methoxy- meobu  
957 C5H12O Propane, 1-ethoxy- proet  
958 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
959 C5H12S 1-Butanethiol, 2-methyl- c1878188  
960 C5H12S 1-Butanethiol, 3-methyl- c541311  
961 C5H12S 1-Pentanethiol c110667  
962 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
963 C5H12S 2-Butanethiol, 2-methyl- c1679090  
964 C5H12S 2-Butanethiol, 3-methyl- c2084186  
965 C5H12S Butane, 1-(methylthio)- c628295  
966 C5H12S Ethyl propyl sulfide c4110503  
967 C5H12S Propane, 2-(ethylthio)- c5145993  
968 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
969 CF3CN Acetonitrile, trifluoro- cf3cn  
970 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
971 B2F4 Diboron tetrafluoride b2f4  
972 B2Cl4 Diboron tetrachloride b2cl4  
973 C2F4 Tetrafluoroethylene c2f4  
974 C2F4+ Tetrafluoroethylene cation c2f4+  
975 C2FCl3 fluorotrichloroethene c2fcl3  
976 C2Cl4 Tetrachloroethylene c2cl4  
977 AsF5 Arsenic pentafluoride asf5  
978 PCl5 Phosphorus pentachloride pcl5  
979 SbCl5 Antimony pentachloride sbcl5  
980 BrF5 bromine pentafluoride brf5  
981 ClF5 chlorinepentafluoride clf5  
982 IF5 pentafluoroiodine if5  
983 CF3CHO trifluoroacetaldehyde cf3cho  
984 CCl3CHO trichloroacetaldehyde ccl3cho  
985 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
986 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
987 CF3COOH trifluoroacetic acid cf3cooh  
988 C4H3ClO Furan, 2-chloro fur2cl  
989 C4H3ClO Furan,3-chloro fur3cl  
990 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
991 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
992 C4H8Cl2 1,4-Dichlorobutane c110565  
993 C4H8Cl2 Butane, 1,2-dichloro- c616217  
994 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
995 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
996 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
997 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
998 C5H11Cl Pentane, 1-chloro- pencl1  
999 C6H5CH2 benzyl radical benzyl  
1000 C6H5CH3 toluene toluene  
1001 C7H8 cycloheptatriene cht  
1002 C7H8 Norbornadiene norbor  
1003 C7H8 Quadricyclane qucy  
1004 C7H12 Norbornane nor  
1005 C7H16 2-methylhexane 2mhex  
1006 C7H16 3-methylhexane hex3m  
1007 C7H16 heptane heptane  
1008 C6H7N 2-Methylpyridine mp  
1009 C6H5NH2 aniline aniline  
1010 C6H13N 2-Methylpiperidine pip2m  
1011 C6H13N cyclohexanamine cham  
1012 C6H15N triethylamine tea  
1013 N2O5 Dinitrogen pentoxide n2o5  
1014 C4H2O3 Maleic Anhydride malan  
1015 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1016 C6H5O phenoxy radical phenoxy  
1017 C5H5NO 2(1H)-Pyridinone c72762006  
1018 C5H5NO 2(3H)-Pyridinone c9000048  
1019 C5H5NO 2(5H)-Pyridinone c9000037  
1020 C5H5NO 2-Pyridinol c109104  
1021 C5H5NO 3(2H)-Pyridinone c9000004  
1022 C5H5NO 3(4H)-Pyridinone c9000026  
1023 C5H5NO 3(6H)-Pyridinone c9000015  
1024 C5H5NO 3-Pyridinol c109002  
1025 C5H5NO 4(1H)-Pryidinone c9000060  
1026 C5H5NO 4(3H)-Pryidinone c9000059  
1027 C5H5NO 4-Pyridinol c626642  
1028 C6H5OH phenol phenol  
1029 C6H6O 2,4-Cyclohexadienone c24599573  
1030 C6H5SH Benzenethiol phsh  
1031 HO2CCHNH2CH2OH Serine serine  
1032 C4H8O2S Sulfolane sulfolane  
1033 CH(C2H3)3 trivinyl methane tvm  
1034 C6H10O cyclohexanone chexo  
1035 C6H12O hexanal c6h12o  
1036 C3H7OC3H7 di-n-propyl ether propr  
1037 CF3COF trifluoroacetyl fluoride cf3cof  
1038 CF3COCl trifluoroacetyl chloride cf3cocl  
1039 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1040 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1041 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1042 CCl3CHCl2 pentachloroethane ccl3chcl2  
1043 C6H5F Fluorobenzene bzf  
1044 C6H5Cl chlorobenzene bzcl  
1045 C6H5Br bromobenzene bzbr  
1046 C6H5CCH phenylacetylene phac  
1047 C8H6 benzocyclobutadiene bcbd  
1048 C8H6 Pentalene pentalene  
1049 C6H5CHCH2 Styrene styrene  
1050 C8H8 cyclooctatetraene cot  
1051 C6H5CH2CH3 Ethylbenzene etbz  
1052 CH3C6H4CH3 meta-xylene mxylene  
1053 CH3C6H4CH3 paraxylene pxylene  
1054 C8H14 Bicyclo[2.2.2]octane bico222  
1055 C8H16 cyclooctane cyclooct  
1056 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1057 C8H18 Octane c8h18  
1058 C6H5CN phenyl cyanide phcn  
1059 C6H12N2 Triethylenediamine ted  
1060 C4O4-- squarate dianion c4o4--  
1061 S8 Octasulfur s8  
1062 C6H4O2 parabenzoquinone pbq  
1063 C4H4N2O2 Uracil uracil  
1064 C6H5OCH3 Anisole anisole  
1065 C6H12O2 Methyl pivalate c598981  
1066 C6H12O2 Hexanoic acid hexa  
1067 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1068 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1069 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1070 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1071 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1072 C2F6 hexafluoroethane c2f6  
1073 IF7 Iodine heptafluoride if7  
1074 C6H4F2 metadifluorobenzene mdfb  
1075 C6H4F2 orthodifluorobenzene odfb  
1076 C9H8 Indene indene  
1077 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1078 C9H20 Nonane nonane  
1079 C5H4N4 purine purine  
1080 C8H7N Indole indole  
1081 C6H5NO2 Nitrobenzene c6h5no2  
1082 C6H5COOH benzoic acid benzo  
1083 CH3COC6H5 acetophenone acph  
1084 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1085 C6H3F3 Benzene trifluoride 123 bzf3a  
1086 C8H18O 1-Octanol octanol  
1087 C10H16 adamantane adamantane  
1088 C6N4 Tetracyanoethylene tcne  
1089 C6N4- tetracyanoethylene anion tcne-  
1090 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1091 C3F8 perfluoropropane c3f8  
1092 Fe(CO)5 Iron pentacarbonyl ipc  
1093 Fe(C5H5)2 ferrocene fecp2  
1094 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1095 C12H8 Acenaphthylene acenaph  
1096 C12H10 biphenyl biphenyl  
1097 C12H10 Heptalene heptalene  
1098 C6H12O6 Inositol inositol  
1099 C6F6 hexafluorobenzene c6f6  
1100 C14H10 Anthracene anth  
1101 C14H10 Phenanthrene phenanthrene  
1102 C12H10N2 azobenzene azobenzene  
1103 C16H10 Pyrene pyrene  
1104 C18H12 Tetracene tetracene