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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 CCSD /TZVP

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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 Na Sodium atom 2SKh
14 K Potassium atom 2SKh
15 LiH Lithium Hydride 1ΣC∞v
16 LiH+ lithium hydride cation 2ΣC∞v
17 NaH sodium hydride 1ΣC∞v
18 NaH+ sodium hydride cation 2ΣC∞v
19 KH Potassium hydride 1ΣC∞v
20 Be Beryllium atom 1SKh
21 Be+ Beryllium atom cation 2SKh
22 Mg Magnesium atom 1SKh
23 Mg+ Magnesium atom cation 2SKh
24 BeH beryllium monohydride 2ΣC∞v
25 MgH magnesium monohydride 2ΣC∞v
26 CaH Calcium monohydride 2ΣC∞v
27 CaH+ Calcium monohydride cation 2ΣC∞v
28 TiH Titanium monohydride 4ΦC∞v
29 ZnH+ Zinc, protonated   
30 BeH2 beryllium dihydride 1ΣgD∞h
31 BeH2+ Beryllium dihydride cation 2ΣC∞v
32 BeH2+ Beryllium dihydride cation 2ΣuD∞h
33 BeH2+ Beryllium dihydride cation   
34 MgH2 magnesium dihydride 1ΣgD∞h
35 B Boron atom 2PKh
36 B Boron atom 4PKh
37 B+ Boron atom cation 1SKh
38 Al Aluminum atom 2PKh
39 Al- Aluminum atom anion 3PKh
40 Al+ Aluminum atom cation 1SKh
41 Sc Scandium atom 2DKh
42 Sc+ Scandium cation 3DKh
43 Ga Gallium atom 2P 
44 Ga- Gallium atom anion 3POh
45 Ga+ Gallium atom cation 1S 
46 BH Boron monohydride 1ΣC∞v
47 BH Boron monohydride 3ΠC∞v
48 BH- boron monohydride anion 4ΣC∞v
49 ScH Scandium monohydride 1ΣC∞v
50 ScH+ Scandium monohydride cation 2ΣC∞v
51 GaH Gallium monohydride 1ΣC∞v
52 GaH+ Gallium monohydride cation 2ΣC∞v
53 BH2- boron dihydride anion 3B1C2v
54 BH2- boron dihydride anion 1A1C2v
55 BH2+ Boron dihydride cation 1ΣgD∞h
56 BH3 boron trihydride 1A1'D3h
57 BH3+ boron trihydride cation 2B2C2v
58 BH3+ boron trihydride cation  C2v
59 AlH3 aluminum trihydride 1A1'D3h
60 AlH3- aluminum trihydride anion  C3v
61 ScH3 Scandium trihydride 1A1'D3h
62 ScH3 Scandium trihydride 1A1C3v
63 GaH3 Gallium trihydride 1A1'D3h
64 BH4 borohydride 2B2C2v
65 BH4- borohydride anion 1A1Td
66 C Carbon atom 3P0Kh
67 C Carbon atom 3P1Kh
68 C- Carbon atom anion 2DKh
69 C+ Carbon atom cation 2PKh
70 Si Silicon atom 3PKh
71 Si Silicon atom 1SKh
72 Si- Silicon atom anion 4SKh
73 Si+ Silicon atom cation 2PKh
74 Ge Germanium atom 3PKh
75 Ge- Germanium anion 4SKh
76 Ge+ Germanium cation 2PKh
77 CH Methylidyne 2Π1/2C∞v
78 SiH Silylidyne 2ΠC∞v
79 SiH- silicon monohydride anion 3ΣC∞v
80 SiH+ silicon monohydride cation 1ΣC∞v
81 GeH germylidene 2ΠC∞v
82 GeH+ Germaniun monohyrdide cation 1ΣC∞v
83 CH2 Methylene 3B1C2v
84 CH2 Methylene 3ΣGD∞h
85 CH2 Methylene 1A1C2v
86 CH2- methylene anion 2B1C2v
87 CH2+ methylene cation 2A1C2v
88 CH2+ methylene cation 2ΠD∞h
89 SiH2 silicon dihydride 3B1C2v
90 GeH2 germylene 1A1C2v
91 GeH2- germylene anion 2B1C2v
92 CH3- methyl anion 1A1C3v
93 CH3+ methyl cation 1A1'D3h
94 SiH3 Silyl radical 2A1C3v
95 SiH3+ Silyl cation 1A1'D3h
96 GeH3 Germyl radical 2A1C3v
97 GeH3+ germyl cation 1A1'D3h
98 CD4 methane-d4 1A1Td
99 CH2D2 methane-d2 1A1C2v
100 CH3D methane-d 1A1C3v
101 CH4 Methane 1A1Td
102 CH4- Methane anion 2A1Td
103 CH4- Methane anion 2A1C3v
104 CHD3 methane-d3 1A1C3v
105 SiH2D2 silane-d2   
106 SiH4 Silane 1A1Td
107 GeH4 Germane 1A1Td
108 SiH5+ Silane, protonated   
109 N Nitrogen atom 4SKh
110 N Nitrogen atom 2DKh
111 N+ Nitrogen atom cation 3PKh
112 P Phosphorus atom 4SKh
113 V Vanadium atom 4FKh
114 V+ Vanadium atom cation 5DKh
115 As Arsenic atomic 4SKh
116 As- Arsenic anion 3PKh
117 As+ Arsenic cation 3PKh
118 PH phosphorus monohydride 3Σ-C∞v
119 AsH Arsenic monohydride 3ΣC∞v
120 AsH Arsenic monohydride 1ΣC∞v
121 AsH+ Arsenic monohydride cation 2ΠC∞v
122 NH2 Amino radical 2B1C2v
123 NH2+ Amino cation 3B1C2v
124 NH2+ Amino cation 1A1C2v
125 AsH2+ Arsenic dihydride cation 1A1C2v
126 NH3 Ammonia 1A1C3v
127 NH3- Ammonia anion 2A1C3v
128 NH3+ ammonia cation 2A2"D3h
129 PH3 Phosphine 1A1C3v
130 PH3+ Phosphine cation 2A1C3v
131 AsH3 Arsine 1A1C3v
132 AsH3+ Arsine cation 2A1C3v
133 AsH4+ Arsonium   
134 NH4 Ammonium radical   
135 NH4+ ammonium cation 1A1Td
136 PH4 Phosphoranyl radical   
137 PH4+ phosphonium cation   
138 O Oxygen atom 3SKh
139 O+ Oxygen atom cation 4SKh
140 S Sulfur atom 3PKh
141 S Sulfur atom   
142 S- Sulfur atom anion 2PKh
143 S+ Sulfur atom cation 4SKh
144 Se Selenium atom 3PKh
145 Se- Selenium atom anion 2PKh
146 Se+ Selenium atom cation 4SKh
147 OH Hydroxyl radical 2ΠC∞v
148 OH- hydroxide anion 1ΣC∞v
149 OH+ hydoxyl cation 3ΣC∞v
150 HS Mercapto radical 2ΠC∞v
151 HS- mercapto anion 1ΣC∞v
152 HS+ sulfur monohydride cation 3ΣC∞v
153 CrH Chromium hydride 6ΣC∞v
154 CrH+ Chromium hydride cation 5ΣC∞v
155 HSe Selenium monohydride 2ΠC∞v
156 HSe- selenium monohydride anion 1ΣC∞v
157 HSe+ selenium monohydride cation 3ΣC∞v
158 H2O Water 1A1C2v
159 H2O- water anion 2A1C2v
160 H2O- water anion 2A'Cs
161 H2O+ water cation 2B1C2v
162 HDO Water-d1 1A1C2v
163 H2S Hydrogen sulfide 1A1C2v
164 H2S- Hydrogen sulfide anion 2A'Cs
165 H2S+ Hydrogen sulfide cation 2B1C2v
166 H2Se Hydrogen selenide 1A1C2v
167 H2Se+ Hydrogen selenide cation 2B1C2v
168 H3O+ hydronium cation 1A1C3v
169 H3S+ Sulfonium cation 1A1C3v
170 H3Se+ Hydrogen Selenide, protonated 1A1C3v
171 F Fluorine atom 2PKh
172 F- Fluorine atom anion 1SKh
173 F+ Fluorine atom cation 3SKh
174 F+ Fluorine atom cation 1DKh
175 Cl Chlorine atom 2PKh
176 Cl- Chlorine atom anion 1SKh
177 Cl+ Chlorine atom cation 3PKh
178 Cl+ Chlorine atom cation 1DKh
179 Br Bromine atom 2PKh
180 Br- Bromine atom anion 1SKh
181 Br+ Bromine atom cation 3PKh
182 HF Hydrogen fluoride 1ΣC∞v
183 HF- hydrogen fluoride anion 2ΣC∞v
184 HF+ hydrogen fluoride cation 2ΠC∞v
185 HCl Hydrogen chloride 1ΣC∞v
186 HCl- hydrogen chloride anion 2ΣC∞v
187 HCl+ hydrogen chloride cation 2ΠC∞v
188 HBr hydrogen bromide 1ΣC∞v
189 HBr- hydrogen bromide anion 2ΣC∞v
190 HBr+ hydrogen bromide cation 2ΠC∞v
191 H2Cl+ dihydrogen monochloride cation 1A1C2v
192 H2Br+ protonated hydrogen bromide 2A1C2v
193 Ne Neon atom 1SKh
194 Ne Neon atom   
195 Ne+ Neon atom cation 2PKh
196 Ar Argon atom 1SKh
197 Kr Krypton atom 1SKh
198 Kr+ Krypton cation 2PKh
199 HeLi+ Helium Lithium cation   
200 NeH neon hydrogen 2ΣC∞v
201 ArH+ Argon hydride cation 1ΣC∞v
202 KrH+ Protonated Krypton 1ΣC∞v
203 H2Ar H2 Ar dimer 1ΣC∞v
204 Li2 Lithium diatomic 1ΣgD∞v
205 NaLi lithium sodium 1ΣC∞v
206 Na2 Sodium diatomic 1ΣgD∞h
207 Na2- sodium diatomic anion 2ΣuD∞h
208 Na2+ sodium diatomic cation 2ΣgD∞h
209 NaK+ Sodium Potassium diatomic cation 1
210 K2 Potassium diatomic 1ΣgD∞h
211 Be2 Beryllium diatomic 1ΣgD∞h
212 Be2 Beryllium diatomic 3ΠgD∞h
213 BeMg Beryllium Magnesium 1ΣC∞v
214 Mg2 Magnesium diatomic 1ΣgD∞h
215 Ca2 Calcium diatomic 1ΣGD∞h
216 LiB Lithium boride 3ΠC∞v
217 LiAl Lithium Aluminum   
218 NaAl Sodium aluminum 1ΣC∞v
219 BeB Beryllium monoboride 2ΠC∞v
220 B2 Boron diatomic 3ΣgD∞h
221 B2 Boron diatomic 1ΣgD∞h
222 B2 Boron diatomic 5ΣuD∞h
223 B2+ Boron diatomic cation 2ΠD∞h
224 BAl Boron Aluminum 3ΣC∞v
225 BGa Boron Gallium 3ΣC∞v
226 AlGa Aluminum Gallium 3ΣC∞v
227 AlGa Aluminum Gallium 1ΣC∞v
228 Ga2 Gallium diatomic 3Piu 
229 HBBH Diborane(2) 3ΣGD∞h
230 LiBH4 Lithium borohydride 1A1C3v
231 B2H4 Diborane(4) D2d 1A1D2d
232 HBHHBH Diborane(4) C2V 1A1C2v
233 B2H6 Diborane 1AgD2h
234 B2H6+ Diborane cation   
235 Al2H6 dialane 1AGD2h
236 Ga2H6 digallane 1AGD2h
237 LiC Lithium Carbide 4ΣC∞v
238 BeC Beryllium Carbide 3Σ-C∞v
239 BeC Beryllium Carbide   
240 CaC Calcium monocarbide   
241 BC boron monocarbide 4Σ-C∞v
242 AlC Aluminum carbide 4ΣC∞v
243 BSi Boron silicide 4ΣC∞v
244 BSi Boron silicide 2ΣC∞v
245 C2 Carbon diatomic 1Σg+D∞h
246 C2 Carbon diatomic 3Σg- 
247 C2+ carbon diatomic cation 4ΣgD∞h
248 SiC silicon monocarbide 3ΣC∞v
249 SiC silicon monocarbide 1ΣC∞v
250 GeC Germanium monocarbide 1ΣC∞v
251 SiGe Silicon Germanium   
252 C2H Ethynyl radical 2ΣC∞v
253 C2H- Ethynyl anion 1ΣC∞v
254 C2H2 Acetylene 1ΣgD∞h
255 C2H2+ acetylene cation 2ΠuD∞h
256 C2H2+ acetylene cation   
257 CCH2 vinylidene 3B2C2v
258 H2CC- vinylidene anion   
259 HCCH- acetylene anion   
260 HCCH- acetylene anion   
261 Si2H2 disilyne   
262 Si2H2 disilyne   
263 Si2H2 disilyne   
264 Si2H2 disilyne   
265 CH3Li methyl lithium 1A1C3v
266 CH2BH methyleneborane 1A1C2v
267 C2H3 vinyl 2A'Cs
268 C2H3- vinyl anion 1A'Cs
269 C2H3+ vinyl cation 1A1C2V bridging H
270 C2H3+ vinyl cation 1A1C2V HCCH2
271 C2H4 Ethylene 1AgD2h
272 C2H4- Ethylene anion 2AgC2h
273 C2H4+ Ethylene cation 2B3D2
274 Si2H4 Disilene   
275 Si2H4 Disilene   
276 Si2H4 Disilene   
277 CH3BH2 methylborane 1A'Cs
278 C2H5 Ethyl radical 2A'Cs
279 C2H5- Ethyl anion 1A'Cs
280 C2H6 Ethane 1A1gD3d
281 C2H6 Ethane 1A1'D3h
282 Si2H6 disilane 1EuD3d
283 LiN Lithium Nitride 3ΣC∞v
284 LiP Lithium monophosphide   
285 LiP Lithium monophosphide   
286 BeN Beryllium mononitride 4ΣC∞v
287 BeN Beryllium mononitride 2ΠC∞v
288 BeN+ Beryllium mononitride cation 3ΣC∞v
289 BeN+ Beryllium mononitride cation 1ΣC∞v
290 MgN Magnesium Nitride   
291 MgN Magnesium Nitride   
292 BP Boron monophosphide 3ΠC∞v
293 BP Boron monophosphide 1ΣC∞v
294 AlP Aluminum monophosphide 3ΣC∞v
295 AlP Aluminum monophosphide 3ΠC∞v
296 AlP Aluminum monophosphide 1ΣC∞v
297 GaN Gallium mononitride 3ΠC∞v
298 GaN Gallium mononitride 1ΣC∞v
299 GaP Gallium monophosphide 3ΣC∞v
300 GaP Gallium monophosphide 1ΣC∞v
301 GaAs Gallium arsenide 3Π 
302 GaAs Gallium arsenide 1Σ 
303 BN boron nitride 3ΠC∞v
304 BN boron nitride 1ΣC∞v
305 CN Cyano radical 2ΣC∞v
306 CN- cyanide anion 1ΣC∞v
307 SiP Silicon monophosphide 2ΠC∞v
308 N2 Nitrogen diatomic 1ΣgD∞h
309 N2 Nitrogen diatomic   
310 N2- nitrogen diatomic anion 2ΠgD∞h
311 N2+ diatomic nitrogen cation 2ΣgD∞h
312 PN Phosphorus mononitride 1ΣC∞v
313 P2 Phosphorus diatomic 1ΣgD∞h
314 AsN Arsenic mononitride 1ΣC∞v
315 AsP Arsenic monophosphide 1ΣC∞v
316 HCN Hydrogen cyanide 1ΣC∞v
317 HCN+ hydrogen cyanide cation 2ΠC∞v
318 HNC+ hydrogen isocyanide cation   
319 HCP+ Phosphaethyne cation   
320 NNH+ Dinitrogen monohydride cation 1ΣC∞v
321 LiNH2 lithium amide   
322 HBNH Boranimine 1ΣC∞v
323 CNH2 Aminomethylidyne radical 2B2C2v
324 H2CN Dihydrogen cyanide radical 2B2C2v
325 HCNH methyleneazane 2A'CS cis
326 HCNH methyleneazane 2A'CS trans
327 H2NN Isodiazene   
328 N2H2 (E)-diazene 1AgC2h
329 N2H2 (Z)-Diazene 1A1C2v
330 N2H2+ trans-diazene cation 2AGC2h
331 CH2NH Methanimine 1A'Cs
332 CH2NH+ Methanimine cation   
333 CHNH2 aminomethylene   
334 CHNH2+ Aminocarbene cation   
335 CH2PH Phosphaethene 1A'Cs
336 BH2NH2 Boranamine   
337 CH2NH2+ methyleneamine cation 1A1C2v
338 N2H4 Hydrazine 1AC2
339 N2H4+ hydrazine cation 2AGC2h
340 CH3NH2 methyl amine 1A'Cs
341 CH3NH2+ methyl amine cation 2A'Cs
342 SiH3NH2 Silane, amino   
343 N2H5+ protonated hydrazine 1A'Cs
344 BH3PH3 borane phosphine   
345 BH3NH3 borane ammonia 1A1C3v
346 CH3NH3 methyl ammonium radical 2A1C3v
347 CH3PH3+ methyl phosphine, protonated 1A1C3v
348 NH3NH3 Ammonia Dimer 1AgC2h
349 NH3NH3 Ammonia Dimer 1A'Cs
350 N2H7+ ammonia ammonium dimer   
351 LiO lithium oxide 2ΣC∞v
352 LiS Lithium monosulfide 2ΠC∞v
353 LiS+ Lithium sulfide cation 3ΣC∞v
354 NaO sodium monoxide 2ΣC∞v
355 KO Potassium monoxide 2ΣC∞v
356 KO+ Potassium monoxide cation 3ΣC∞v
357 NaS Sodium sulfide 2ΠC∞v
358 LiSe Lithium monoselenide   
359 BeO beryllium oxide 1ΣC∞v
360 BeO+ Beryllium monoxide cation 2ΠC∞v
361 CaO Calcium monoxide 1ΣC∞v
362 CaS Calcium sulfide 1ΣC∞v
363 BO boron monoxide 2ΣC∞v
364 ScO Scandium monoxide 2ΣC∞v
365 GaO Gallium monoxide 2ΣC∞v
366 GaS Gallium monosulfide   
367 CO Carbon monoxide 1ΣC∞v
368 CO- carbon monoxide anion 2ΠC∞v
369 CO+ carbon monoxide cation 2ΣC∞v
370 SiO Silicon monoxide 1ΣC∞v
371 SiS silicon monosulfide 1ΣC∞v
372 TiO Titanium monoxide 3ΔC∞v
373 CSe Carbon monoselenide 1ΣC∞v
374 GeO Germanium monoxide 1ΣC∞v
375 GeO+ Germanium monoxide cation 2ΣC∞v
376 GeS Germanium monosulfide 1ΣC∞v
377 SiSe Silicon Monoselenide   
378 SiSe+ Silicon Monoselenide cation   
379 GeSe Germanium monoselenide   
380 NO Nitric oxide 2ΠC∞v
381 NO- nitric oxide anion 3ΣC∞v
382 NO+ nitric oxide cation 1ΣC∞v
383 NS Mononitrogen monosulfide 2ΠC∞v
384 NS- nitrogen sulfide anion 3ΣC∞v
385 PO Phosphorus monoxide 2ΠC∞v
386 PS phosphorus sulfide 2ΣC∞v
387 VO Vanadium monoxide 4Σ- 
388 NSe Nitrogen monoselenide 2ΠC∞v
389 AsS Arsenic monosulfide 2ΠC∞v
390 PSe Phosphorus monoselenide 2ΠC∞v
391 AsSe Arsenic monoselenide 2ΠC∞v
392 O2 Oxygen diatomic 3ΣgD∞h
393 O2 Oxygen diatomic 1ΔgD∞h
394 O2- oxygen diatomic anion 2ΠD∞h
395 O2-- dioxygen dianion   
396 O2+ diatomic oxygen cation 2ΠgD∞h
397 SO Sulfur monoxide 3ΣC∞v
398 SO Sulfur monoxide 1ΣC∞v
399 SO+ sulfur monoxide cation 2ΠC∞v
400 S2 Sulfur diatomic 3ΣgD∞h
401 SeO Selenium monoxide 3ΣC∞v
402 Se2 Selenium diatomic 3ΣgD∞h
403 LiOH lithium hydroxide 1ΣC∞v
404 KOH Potassium 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 2BgC2h
440 H2O2+ Hydrogen peroxide cation 2A1C2v
441 H2OO water oxide   
442 HOSH hydrogen thioperoxide   
443 H2S2 Disulfane 1AC2
444 H2S2+ hydrogen disulfide cation 2BgC2h
445 H2Se2 hydrogen diselenide   
446 CH2OH Hydroxymethyl radical 2AC1
447 CH2OH+ hydroxymethyl cation 1A'Cs
448 CH3O- methoxy anion 1A1C3v
449 CH3O+ Methoxy cation 3A1C3v
450 H2CSH+ Thioformaldehyde, protonated 1A'Cs
451 NH2OH hydroxylamine 1A'Cs
452 NH2OH+ Hydroxylamine cation   
453 NH3O Ammonia Oxide 1A1C3v
454 H2POH Phosphinous acid 1A1'CS trans
455 H2POH Phosphinous acid 1A1'CS cis
456 H3PO Phosphine oxide 1A1C3v
457 NH2SH Thiohydroxylamine   
458 NH2SH Thiohydroxylamine   
459 NH3S sulfidoazane   
460 CH3OH Methyl alcohol 1A'Cs
461 CH3OH- Methyl alcohol anion 2A'Cs
462 CH3OH- Methyl alcohol anion 2A'CS eclipsed
463 CH3OH+ Methyl alcohol cation 2A"Cs
464 CH3OH+ Methyl alcohol cation 2AC1
465 CH3SH Methanethiol 1A'Cs
466 CH3SH+ Methanethiol cation 2A"Cs
467 SiH3OH silanol   
468 NH2OH2+ protonated hydroxylamine   
469 NH3OH+ N-protonated hydroxylamine   
470 H2OH2O water dimer 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 CaBr Calcium monobromide   
485 BF Boron monofluoride 1ΣC∞v
486 AlF Aluminum monofluoride 1Σ+C∞v
487 AlCl Aluminum monochloride 1ΣC∞v
488 ScF Scandium monofluoride 1ΣC∞v
489 BBr Boron monobromide 1ΣC∞v
490 GaF Gallium monofluoride 1ΣC∞v
491 GaF+ Gallium monofluoride cation 2ΣC∞v
492 AlBr Aluminum monobromide   
493 GaCl Gallium monochloride 1ΣGC∞v
494 GaCl+ Gallium monochloride cation 2ΣC∞v
495 GaBr Gallium monobromide   
496 CF Fluoromethylidyne 2ΠC∞v
497 SiF silicon monofluoride 2ΠC∞v
498 SiF- silicon monofluoride anion 3ΣC∞v
499 SiF+ silicon monofluoride cation 1ΣC∞v
500 SiCl Clorosilylidyne 2ΠC∞v
501 CBr Carbon monobromide 2ΠC∞v
502 GeF Germanium monofluoride 2ΠC∞v
503 GeF+ Germanium monofluoride cation 1ΣC∞v
504 GeCl Germanium monochloride 2ΠC∞v
505 GeCl+ Germanium monochloride cation   
506 SiBr Silicon monobromide 2ΠC∞v
507 SiBr+ Silicon monobromide cation   
508 NCl nitrogen monochloride 3ΣC∞v
509 AsF Arsenic monofluoride 3ΣC∞v
510 AsF Arsenic monofluoride 1ΔC∞v
511 NBr nitrogen monobromide 3Σ-C∞v
512 AsCl Arsenic monochloride 3ΣC∞v
513 PBr Phosphorus monobromide   
514 FO Oxygen monofluoride 2ΠC∞v
515 ClO Monochlorine monoxide 2ΠC∞v
516 ClO+ chlorine monoxide cation 3ΣC∞v
517 SF Monosulfur monofluoride 2ΠC∞v
518 SF+ sulfur monofluoride cation 3ΣC∞v
519 SCl sulfur monochloride 2ΠC∞v
520 SCl+ sulfur monochloride cation 3ΣgC∞v
521 BrO Bromine monoxide 2ΠC∞v
522 BrO- Bromine monoxide anion 1ΣC∞v
523 BrO+ Bromine monoxide cation   
524 SeF Selenium monofluoride 2ΠC∞v
525 SBr Sulfur monobromide radical   
526 SBr+ Sulfur monobromide cation   
527 SeCl Selenium monochloride 2ΠC∞v
528 SeBr Selenium monobromide   
529 BrCl Bromine monochloride 1ΣC∞v
530 F2 Fluorine diatomic 1ΣgD∞h
531 F2- flourine diatomic anion 2ΣuD∞h
532 F2+ flourine diatomic cation 2ΠgD∞h
533 ClF Chlorine monofluoride 1Σ+C∞v
534 ClF+ clorine monofluoride cation 2ΠC∞v
535 Cl2 Chlorine diatomic 1ΣgD∞h
536 Cl2- chlorine diatomic anion 2ΣuD∞h
537 Cl2+ chlorine diatomic cation 2ΠgD∞h
538 BrF Bromine monofluoride 1ΣC∞v
539 Br2 Bromine diatomic 1ΣgD∞h
540 Br2- bromine diatomic anion 2ΣuD∞h
541 Br2+ bromine diatomic cation 2ΠgD∞h
542 HCF Fluoromethylene 1A'Cs
543 HCF Fluoromethylene 3A"Cs
544 HCCl Chloromethylene 1A'Cs
545 HCCl Chloromethylene 3A"Cs
546 HSiF fluorosilylene   
547 HSiCl Chlorosilylene   
548 HSiBr monobromosilylene   
549 HOF Hypofluorous acid 1A'Cs
550 HOCl hypochlorous acid 1A'Cs
551 HOCl+ hypochlorous acid cation   
552 HOBr Hypobromous acid 1A'Cs
553 HOBr+ Hypobromous acid cation 2A"Cs
554 F2H+ Fluorine, protonated 1A'Cs
555 ClFH+ Chlorine fluoride, F-protonated   
556 FClH+ Chlorine fluoride, Cl-protonated   
557 Cl2H+ Chlorine, protonated 1A'Cs
558 CH2Br bromomethyl radical   
559 CH2F fluoromethyl radical 2ACs
560 CH2F+ fluoromethyl cation   
561 CH2Cl+ chloromethyl cation   
562 CH2Cl chloromethyl radical 2A'Cs
563 CH2Cl chloromethyl radical 2B1C2v
564 NH2Cl chloramine 1A'Cs
565 CH3F+ methyl fluoride cation   
566 CD3F methylfluoride-d3 1A1C3v
567 CH3F Methyl fluoride 1A1C3v
568 CD3Cl methyl chloride d3 1A1C3v
569 CH3Cl Methyl chloride 1A1C3v
570 CH3Cl+ Methyl chloride cation   
571 SiH3F monofluorosilane 1A1C3v
572 SiH3Cl chlorosilane 1A1C1
573 CH3Br methyl bromide 1A1C3v
574 GeH3F monofluorogermane   
575 GeH3Cl monochlorogermane   
576 SiH3Br bromosilane 1A1C3v
577 NH3Cl+ protonated monochloroammonia   
578 CH3ClH+ methyl chloride, protonated   
579 NH4Cl Ammonium chloride   
580 LiNe+ Lithium Neon cation   
581 Ne2+ Neon diatomic cation 2ΣuD∞h
582 Ar2 Argon diatomic 1SgD∞h
583 Ar2+ Argon diatomic cation 2ΣuD∞h
584 Li3 Lithium trimer 2B2C2v
585 Li3+ Lithium trimer cation 1A1'D3h
586 C3 carbon trimer 1ΣgD∞h
587 C3 carbon trimer 1A1C2v
588 SiC2 Silicon dicarbide   
589 C3H3 cyclopropenyl radical 2A'Cs
590 C3H4 cyclopropene 1A1C2v
591 CH2CCH2 allene 1A1D2d
592 CH3CCH propyne 1A'C3v
593 C3H5 Allyl radical 2A2C2v
594 C3H5 Allyl radical 2A"Cs
595 CH3CHCH 1-propenyl radical 2A'Cs
596 C3H6 Cyclopropane 1A1'D3h
597 CH2CHCH3 Propene 1A'Cs
598 C3H7 n-Propyl radical 2A"C1
599 C3H7+ cyclopropane, protonated   
600 CH3CHCH3 Isopropyl radical 2AC2
601 CH3CHCH3+ Isopropyl cation 1AC2
602 C3H8 Propane 1A1C2v
603 Si3H8 trisilane   
604 LiCN lithium cyanide 1ΣC*V LiCN
605 LiCN lithium cyanide 1A'Cs
606 LiCN lithium cyanide 1ΣC*V LiNC
607 NaCN Sodium Cyanide 1ΣC∞v
608 NaCN Sodium Cyanide 1ACs
609 NaCN Sodium Cyanide 1ΣC∞v
610 KCN Potassium cyanide 1ΣC∞v
611 KCN Potassium cyanide 1ΣC∞v
612 KCN Potassium cyanide 1A'Cs
613 ZnCN Zinc monocyanide 2ΣC∞v
614 ZnNC Zinc isocyanide 2ΣC∞v
615 AlCN Aluminum monocyanide   
616 AlNC Aluminum isocyanide   
617 CN2 3H-Diazirin-3-ylidene 1A1C2v
618 CNN Diazocarbene   
619 NCN Cyanoimidogen 3ΣgD∞h
620 NCN Cyanoimidogen 1ΣgD∞h
621 N3 azide radical 2ΠgD∞h
622 N3+ azide cation 3ΣgD∞h
623 N3+ azide cation 3ΣC∞v
624 HCCN cyanomethylene 3A"Cs
625 HCCN cyanomethylene 3ΣC∞v
626 HCCN cyanomethylene   
627 HN3 hydrogen azide 1A'Cs
628 HN3+ Hydrazoic acid cation   
629 HNCNH diiminomethane 1AC2
630 NH2CN cyanamide 1A1C2v
631 HNNNH+ 1,2-Triazadienium   
632 NH2NN+ hydrazoic acid, protonated   
633 CH3CN Acetonitrile 1A1C3v
634 CH3CN- acetonitrile anion 2EC3v
635 CH3CN- acetonitrile anion 2A'Cs
636 CHNCH2 2H-Azirine   
637 CHNHCH 1H-Azirine   
638 H2CCNH Ethenimine   
639 H2CNCH methyleneaminomethylene   
640 HCCNH2 Ethynamine   
641 HCNCH2+ 2H-Azirine cation   
642 HNCNH2+ diiminomethane, protonated 1A'Cs
643 NCNH3+ Cyanamide, protonated 1A1C3v
644 NH2CNH+ cyanamide, cn protonated   
645 NH3CN+ cyanamide, amine protonated   
646 CH2CHNH vinylazine 2A"CS cis
647 CH2CHNH vinylazine 2A"CS trans
648 CH3CHN methylmethaniminyl radical 2A'Cs
649 CH3CHNH ethanimine 1A'CS NH down
650 C2H5NH+ Protonated Aziridine 1A1C2v
651 C2H6N+ aziridine, protonated 1A1C2v
652 NH2CH2NH2 diaminomethane 1A1C2v
653 CH3CH2NH2 Ethylamine   
654 CH3PHCH3 dimethylphosphine 1A'Cs
655 (CH3)2NH2+ dimethylammonium cation 1A1C2v
656 CH3CH2NH3+ ethylamine, protonated 1A'Cs
657 Li2O dilithium oxide 1ΣgD∞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 Be(OH)2 Beryllium hydroxide   
717 NH2NO Nitrosamide 1AC1
718 H2COO Dioxymethyl radical 2A'Cs
719 H2COO+ dioxymethyl cation 2A'Cs
720 HCOOH Formic acid 1A'Cs
721 HCOOH Formic acid   
722 H2O3 Hydrogen trioxide 1AC2
723 HSSSH trisulfane 1A'Cs
724 NaOCH3 Sodium methoxide 1A1C3v
725 CH2BOH hydroxy(methylene)borane 1A'Cs
726 BH3CO Borane carbonyl 1A1C3v
727 CH3BO Borane, methyloxo- 1A1C3v
728 CH2COH+ ketene, protonated   
729 CH2NOH formaldoxime 1A'Cs
730 CH3NO nitrosomethane 1A'Cs
731 CHONH2 formamide 1A'Planar
732 CHONH2 formamide 1ANon-Planar
733 CNOH3 1,2-oxaziridine 1AC1
734 HOCHNH hydroxymethylimine 1A'CS H all up
735 HOCHNH hydroxymethylimine 1A'CS OH down
736 HOCHNH hydroxymethylimine 1A'CS CH up
737 CHSNH2 thioformamide   
738 NHCHSH Methanimidothioic acid   
739 C2H4O Ethylene oxide 1A1C2v
740 C2H4O+ ethylene oxide cation   
741 CH3CHO Acetaldehyde 1A'Cs
742 CH3CHO+ acetaldehyde cation   
743 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
744 C2H4S Thiirane 1A1C2v
745 CH2CHSH Ethenethiol   
746 CH3CHS Thioacetaldehyde 1A'C1
747 H2CONH2+ protonated formamide 1A'Cs
748 NH2CHOH+ Formamide, O-protonated   
749 CH2(OH)2 methanediol 1AC2
750 CH3SSH Hydrogen methyl disulfide   
751 HSCH2SH Methanedithiol   
752 C2H4OH+ ethylene oxide, protonated 1A'Cs
753 CH3CHOH 1-hydroxy-ethyl radical 2AC1
754 CH3CHOH+ acetaldehyde, protonated 1A'Cs
755 NH2CH2OH aminomethanol   
756 CH3CH2SH ethanethiol 1A'Cs
757 CH3CH2SH ethanethiol 1AC1
758 CH3SCH3 Dimethyl sulfide 1A1C2v
759 CH3SCH3+ dimethyl sulfide cation   
760 CH3SeCH3 dimethylselenide 1A1C2v
761 CuF2 Copper difluoride 2ΠgD∞h
762 CNF iso cyanogen fluoride 1ΣC∞v
763 BrCN Cyanogen bromide 1ΣC∞v
764 FBO Boron monofluoride monoxide   
765 BeF2 Beryllium fluoride 1ΣgD∞h
766 MgF2 Magnesium fluoride 1ΣgD∞h
767 BeCl2 Beryllium chloride 1ΣgD∞h
768 CaCl2 Calcium Chloride 1ΣgD∞h
769 BeBr2 Beryllium bromide   
770 CaBr2 Calcium dibromide   
771 FCO Carbonyl fluoride 2A'Cs
772 FCO+ Carbonyl fluoride cation 1ΣC∞v
773 ClCO carbonyl monochloride 2A'Cs
774 BF2 Boron difluoride radical 2A1C2v
775 FNO Nitrosyl fluoride 1A'Cs
776 ClNO Nitrosyl chloride 1A'Cs
777 FNS Thionitrosyl fluoride 1A'Cs
778 FSN Thiazyl fluoride 1A'Cs
779 OPCl Phosphorus oxychloride   
780 CF2 Difluoromethylene 1A1D∞h
781 CFCl chlorofluoromethylene 1A'Cs
782 SiF2 Silicon difluoride 1A1C2v
783 SiF2+ Silicon difluoride cation 2A1C2v
784 GeF2 Germanium difluoride 1A1C2v
785 GeCl2 Germanium dichloride 1A1C2v
786 CBr2 dibromomethylene 1A1C2v
787 CBr2 dibromomethylene 3B1C2v
788 FOO+ Fluorine dioxide cation   
789 OClO Chlorine dioxide 2B1D∞h
790 OClO- Chlorine dioxide anion 1A'Cs
791 ClSO Sulfur chloride oxide 2A"Cs
792 BrOO Bromine dioxide   
793 PF2 Phosphorus difluoride   
794 PF2+ Phosphorus difluoride cation   
795 FClO chlorosyl fluoride 1A'Cs
796 ClOF Chlorine hypofluorite 1A'Cs
797 SF2 sulfur difluoride 1A1C2v
798 SF2- sulfur difluoride anion 2A'Cs
799 SCl2 Sulfur dichloride 1A1C2v
800 SeF2 Selenium difluoride   
801 SeCl2 Selenium Dichloride   
802 SBr2 Sulfur dibromide   
803 SeBr2 Selenium dibromide   
804 F3- trifluoride anion 1ΣgD∞h
805 Cl3- trichloride anion 1ΣgD∞h
806 Br3- tribromide anion   
807 SFCl Sulfur chloride fluoride   
808 HCCF Fluoroacetylene 1ΣC∞v
809 HCCCl Chloroacetylene 1ΣC∞v
810 HCCBr bromoacetylene 1ΣC∞v
811 HFCO+ formyl fluoride cation 2A'Cs
812 CHCl2 dichloromethyl radical 2B1C2v
813 CHCl2 dichloromethyl radical 2A'Cs
814 CHF2 difluoromethyl radical 2ACs
815 CHF2+ difluoromethyl cation   
816 CHFCl Chlorofluoromethyl radical   
817 CHFCl+ Chlorofluoromethyl cation   
818 CHCl2+ dichloromethyl cation   
819 CHBr2 dibromomethyl radical   
820 NHF2 difluoramine   
821 NHCl2 dichloroamine   
822 CH2F2 Methane, difluoro- 1A1C2v
823 SiH2F2 difluorosilane   
824 CH2Cl2 Methylene chloride 1A1C2v
825 CH2BrF Methane, bromofluoro- 1A'Cs
826 CH2BrCl Methane, bromochloro- 1A'Cs
827 CH2Br2 dibromomethane 1A1C2v
828 SiH2Cl2 dichlorosilane 1A1C2v
829 CH3MgBr Methyl Magnesium Bromide   
830 CH2CHF Ethene, fluoro- 1A'Cs
831 CH2FOH fluoromethanol   
832 CH2CH2Cl 2-chloroethyl radical 2A'Cs
833 CHClCH3 1-chloroethyl radical 2AC1
834 C2H5Br Ethyl bromide 1A'Cs
835 KrF2 Krypton difluoride 1ΣGD∞h
836 B4H10 Tetraborane(10) 1A1C2v
837 C4 Carbon tetramer 3ΣgD∞h
838 C4 Carbon tetramer   
839 C4H2 Diacetylene 1ΣgD∞h
840 C4H2+ diacetlyene cation 2ΠgD∞h
841 C4H4 cyclobutadiene 1AgD2h
842 C4H4 Tetrahedrane   
843 C4H6 1-Methylcyclopropene 1AC1
844 CH2CHCHCH2 1,3-Butadiene 1AC2
845 CHCCH2CH3 1-Butyne 1A'Cs
846 CH3CHCHCH2 methylallyl radical 2A"Cs
847 C4H8 methylcyclopropane 1A'Cs
848 CH2CHCH2CH3 1-Butene 1AC1
849 CH3CH2CH2CH3 Butane 1AgAnti
850 CH3CH2CH2CH3 Butane 1AGauche
851 Li3N trilithium nitride 1A'D3h
852 Li3N trilithium nitride 1A1C3v
853 C2N2 Cyanogen 1ΣgD∞h
854 As4 Arsenic tetramer 1A1Td
855 HCCCN+ Cyanoacetylene cation 2ΠC∞v
856 H2CNCN cyanamide, methylene   
857 HNCCNH Ethenediimine   
858 C3H3N+ acrylonitrile cation 2A"Cs
859 CH3N3 methyl azide 1A'Cs
860 NH2CCNH2 Diaminoacetylene 1AC2
861 NH2CH2CN Aminoacetonitrile 1A'Cs
862 CH3NHN2+ methyl azide, protonated 1AC1
863 C2H5CN ethyl cyanide 1A'Cs
864 C4H6 Bicyclo[1.1.0]butane 1A1C2v
865 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
866 H2NCHCHNH2 diaminoethylene   
867 CH7N3 triaminomethane   
868 C4H8 cyclobutane 1A1D2d
869 NH2CH2CH2CH3 1-Propanamine 1A'Cs
870 P(CH3)3 trimethylphosphine 1A1C3v
871 N(SiH3)3 trisilylamine   
872 (CH3)3NH+ protonated trimethyl amine   
873 C3H7NH3+ n-propylamine, protonated 1A'Cs
874 Na2O2 disodium dioxide   
875 K2O2 dipotassium dioxide   
876 C3O Tricarbon monoxide 1ΣC∞v
877 ONNO NO dimer 1Agtrans C2H
878 ONNO NO dimer 1A1cis C2V
879 S2N2 Disulfur dinitride 1AGD2h
880 CS3-- Carbonotrithioate   
881 NO3- nitrate anion 1A1'D3h
882 NO3+ nitrogen trioxide cation 1A1C2v
883 SO3 Sulfur trioxide 1A1'D3h
884 SO3-- Sulfate dianion   
885 SeO3 selenium trioxide 1A1'D3h
886 S4 Sulfur tetramer   
887 S4 Sulfur tetramer   
888 S4 Sulfur tetramer   
889 HNO3 Nitric acid 1A'Cs
890 NH2NO2 nitramide 1A'Cs
891 C3H2O Propadienal   
892 C3H2O Propadienal   
893 C2H2O2 Ethanedial 1AgC2h
894 H2SO3 Sulfurous acid 1A'Cs
895 C2H3NO Nitrosoethylene   
896 CH3NCO methylisocyante   
897 HOCH2CN cyanomethanol   
898 CH3NO2 Methane, nitro- 1A'Cs
899 NH2COOH Carbamic acid 1A'Cs
900 NH2COOH Carbamic acid 1AC1
901 H3AlO3 Aluminum hydroxide   
902 CH2CHCHO Acrolein 1A'Cs
903 CH2CHCHO Acrolein   
904 NH2CONH2 Urea 1AC2
905 NH2CONH2 Urea 1A1C2v
906 NH2COOH2+ Carbamic acid, O-protonated 1AC1
907 NH3COOH+ protonated Carbamic acid 1A'Cs
908 CH3COCH2 Acetonyl radical 2A"Cs
909 CH2C(OH)NH2 1-amino vinyl alchohol   
910 CH3C(OH)=NH Ethaninidic acid   
911 CH3CHNOH Acetaldoxime 1A'CS cis
912 HCONHCH3 N-methylformamide 1A'CS cis
913 HCONHCH3 N-methylformamide 1A'CS trans
914 CH3CSNH2 Ethanethioamide   
915 CH5N2O+ urea, N-protonated 1A'Cs
916 H2NCOHNH2+ urea, protonated 1A'Cs
917 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
918 C3H5OH Cyclopropanol 1AC1
919 C3H6O 2-Propen-1-ol 1AC1
920 C3H6O Acetone enol 1A'Cs
921 C3H6O Oxetane 1A1C2v
922 C3H6O Oxetane 1A'Cs
923 CH3CH2CHO Propanal 1A'Cs
924 CH3COCH3- acetone anion 2A'Cs
925 CH3CSCH3 Thioacetone 1A1C2v
926 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
927 C3H7OH 1-Propanol   
928 CH3OC2H5 Ethane, methoxy- 1A'Cs
929 Li2F2 Lithium fluoride dimer   
930 FNO2 Nitryl fluoride 1A1C2v
931 FONO Nitrosyl hypofluorite 1A'CS cis
932 ClONO chlorine nitrite 1A'CS cis
933 CF2O Carbonic difluoride 1A1C2v
934 CF2O+ Carbonic difluoride cation   
935 Cl2CS Thiophosgene 1A1C2v
936 BF3 Borane, trifluoro- 1A'D3h
937 BF3+ boron trifluoride cation 2B2C2v
938 BF3+ boron trifluoride cation   
939 AlF3 Aluminum trifluoride 1A1'D3h
940 BClF2 Chlorodifluoroborane   
941 ScF3 Scandium trifluoride 1A1'D3h
942 BCl3 Borane, trichloro- 1A1'D3h
943 BCl3+ Boron Trichloride cation   
944 GaF3 Gallium trifluoride 1A1'D3h
945 GaCl3 Gallium trichloride 1A1'D3h
946 BBr3 Boron tribromide 1A1'D3h
947 CF3- Trifluoromethyl anion 1A1C3v
948 CF3+ Trifluoromethyl cation 1A1'D3h
949 CF2Cl difluorochloromethyl radical   
950 SiF3 Silicon trifluoride radical 2A1C3v
951 SiF3+ Silicon trifluoride cation 1A1'D3h
952 CFCl2 dichlorofluoromethyl radical   
953 CBr3 tribromomethyl radical   
954 ClO2F Chloryl fluoride 1A'Cs
955 F2SO Thionyl Fluoride 1A'Cs
956 ClOOCl Dichlorine dioxide 1AC2
957 SSCl2 Thiothionyl chloride   
958 NF3 Nitrogen trifluoride 1A1C3v
959 NCl3 nitrogen trichloride 1A1C3v
960 AsCl3 Arsenous trichloride 1A1C3v
961 NBr3 Nitrogen Tribromide 1A1C3v
962 PBr3 Phosphorus tribromide 1A1C3v
963 SF3 Sulfur trifluoride 2A'Cs
964 ClF3 Chlorine trifluoride 1A1'D3h
965 ClF3 Chlorine trifluoride 1A1C2v
966 HClO3 Chloric Acid 1A'Cs
967 HClO3 Chloric Acid 1AC1
968 CHF3 Methane, trifluoro- 1A1C3v
969 SiHF3 trifluorosilane   
970 CDCl3 trichloromethane-d 1A1C3v
971 CHBrF2 Methane, bromodifluoro- 1A'Cs
972 CHFClBr fluorochlorobromomethane 1AC1
973 CHBrCl2 Methane, bromodichloro- 1A'Cs
974 CHBr2F dibromofluoromethane   
975 NF3H+ protonated nitrogen trifluoride 1A1C3v
976 AsF3H+ Arsenic trifluoride, protonated   
977 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
978 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
979 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
980 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
981 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
982 C2H4F2 1,2-difluoroethane 1AgC2H anti
983 C2H4F2 1,2-difluoroethane 1AC2 gauche
984 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
985 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
986 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
987 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
988 CH2BrCH2Cl 1-bromo-2-chloroethane   
989 CH2BrCH2Cl 1-bromo-2-chloroethane   
990 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
991 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
992 CH2CHCH2F Allyl Fluoride   
993 CH2CHCH2F Allyl Fluoride   
994 CH3CHCHF trans-1-Fluoro-1-propene   
995 CH2FCH2OH 2-fluoroethanol   
996 CH2ClCH2OH 2-Chloroethanol 1A'Cs
997 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
998 CH2FCH2CH3 1-Fluoropropane 1A'Cs
999 CH2FCH2CH3 1-Fluoropropane   
1000 CH3CHFCH3 2-Fluoropropane 1A'Cs
1001 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1002 B5H9 pentaborane9   
1003 C5H4 pentatetraene   
1004 C5H5 cyclopentadienyl radical 2B1C2v
1005 C5H6 Propellane 1A1D3h
1006 C5H8 Bicyclo[1.1.1]pentane   
1007 C5H8 Ethenylcyclopropane 1A'Cs
1008 CH2N4 1H-Tetrazole 1A'Cs
1009 C3H3N2 imidazolyl radical 2B1C2v
1010 C3H3N2- imidizolyl anion 1A1C2v
1011 C4H4N pyrrolide radical 2A2C2v
1012 C4H4N- pyrrolide anion 1A1C2v
1013 C3H4N2 1H-Imidazole 1A'Cs
1014 C3H4N2 2H-Imidazole 1A1C2v
1015 C3H4N2 4H-Imidazole 1A'Cs
1016 C4H5N Pyrrole 1A1C2v
1017 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1018 C4H6N+ pyrrole, beta-protonated 1A'Cs
1019 C4H6N+ pyrrole, protonated 1A1C2v
1020 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1021 CH3CH2CH2CN Butanenitrile 1A'Cs
1022 NH(C2H5)2 diethylamine 1A'Cs
1023 NC4H12+ tetramethyl ammonium cation 1A1Td
1024 C3O2 Carbon suboxide 1ΣGD∞h
1025 B2O3 diboron trioxide   
1026 B2O3 diboron trioxide   
1027 MgCO3 Magnesium Carbonate 1A1C2v
1028 BeCO3 Beryllium Carbonate 1A1C2v
1029 ONONO Nitrosyl nitrite 1A1C2v
1030 HOONO2 peroxy nitric acid 1AC1
1031 HSO4- bisulfate anion 1A'Cs
1032 C3H2O2 Propiolic acid 1A'Cs
1033 CHOOCHO diformyl ether   
1034 H2SO4 Sulfuric acid 1AC1
1035 H2SeO4 Selenic acid 1AC2
1036 C3H3NO Isoxazole 1A'Cs
1037 C3H3NO Oxazole 1A'Cs
1038 C3H3NS Thiazole   
1039 CH3COCCH 3-butyn-2-one 1A'Cs
1040 C4H4Se selenophene   
1041 C3H4O2 Methyl glyoxal 1A'Cs
1042 HOCHCCHOH allenediol 1AC2
1043 C2H4O3 1,2,3-trioxolane 1A'Cs
1044 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1045 CH3OCH2CN Methoxyacetonitrile 1AC1
1046 CH3SO2NH2 methanesulfonamide 1A'Cs
1047 CH2CHOCHCH2 Vinyl ether 1AC1
1048 CH2CHSCHCH2 Divinyl sulfide   
1049 CH3CH2COOH Propanoic Acid 1A'Cs
1050 HCOOC2H5 Ethyl formate 1A'Cs
1051 C2H6O2S Dimethyl sulfone 1A1C2v
1052 C4H8S Thiophene, tetrahydro- 1AC1
1053 C4H10O 1-Butanol 1A'Cs
1054 C4H10O Methyl propyl ether 1AC1
1055 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1056 C4H9SH 1-Butanethiol   
1057 BrONO2 Bromine nitrate 1A'Cs
1058 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1059 CF2Cl2 difluorodichloromethane 1A1C2v
1060 TiF4 Titanium tetrafluoride 1A1Td
1061 CF3Br Bromotrifluoromethane 1A1C3v
1062 GeF4 Germanium tetrafluoride 1A1Td
1063 CBrCl2F bromodichlorofluoromethane   
1064 CBr2ClF dibromochlorofluoromethane   
1065 CBr2Cl2 dibromodichloromethane 1A1C2v
1066 CFBr3 fluorotribromomethane 1A1C3v
1067 CBr3Cl tribromochloromethane 1A1C3v
1068 CBr4 Carbon tetrabromide 1A1Td
1069 SiBr4 Silicon tetrabromide 1A1Td
1070 GeBr4 Germanium tetrabromide   
1071 ClOF3 Chlorine trifluoride oxide 1A'Cs
1072 SF4 Sulfur tetrafluoride 1A1C2v
1073 SeF4 Selenium tetrafluoride   
1074 SCl4 Sulfur tetrachloride   
1075 CF3OH trifluoromethanol 1A'Cs
1076 CH2ClCCCl 1,3-dichloropropyne   
1077 CHCl2CCH 3,3-dichloropropyne   
1078 CHCl2CHO dichloroacetaldehyde   
1079 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1080 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1081 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1082 SiCl3CH3 methyltrichlorosilane 1A1C3v
1083 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1084 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1085 CH2FCH2CH2F 1,3-difluoropropane   
1086 CH3CCl2CH3 Propane, 2,2-dichloro- 1A1C2v
1087 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1088 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1089 C2H2N2O Furazan   
1090 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1091 NH3BF3 Amminetrifluoroboron 1A1C3v
1092 C6H2 hexatriyne 1ΣgD∞h
1093 C6H5- phenyl anion 1A1C2v
1094 C6H6 Prismane   
1095 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1096 C6H6 Benzvalene 1A1C2v
1097 C6H6 Dewar Benzene   
1098 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1099 C6H6 Trimethylenecycopropane 1A'D3h
1100 C6H7+ benzene, protonated 1A1C2v
1101 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1102 C6H10 1,5-Hexadiene 1AgC2
1103 C6H10 3-Hexyne 1A1C2v
1104 C6H12 (E)-hex-3-ene 1AGCi
1105 C6H12 (Z)-hex-3-ene 1AC2
1106 C6H12 2,3-dimethylbut-1-ene 1A'C2
1107 C6H12 hex-1-ene 1A'Cs
1108 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1109 C4H2N2 Fumaronitrile 1AgC2h
1110 C5H6N+ Pyridinium 1A1C2v
1111 Na2CO3 Sodium Carbonate 1A1C2v
1112 MgSO4 Magnesium Sulfate 1A1C2v
1113 N2O4 Dinitrogen tetroxide 1AgD2d
1114 C3H2O3 vinylene carbonate   
1115 C2H2O4 Oxalic Acid 1AgC2h
1116 C2H4N2S2 Ethanedithioamide 1AGC2h
1117 C2H4CO3 Ethylene carbonate 1A1C2v
1118 C2H4CO3 Ethylene carbonate 1AC2
1119 C2H4O4 Formic acid dimer 1AGC2h
1120 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1121 C5H6O 2H-Pyran   
1122 C5H6O Pentadienal   
1123 C4H6O2 γ–Butyrolactone 1AC1
1124 C3H6O3 1,3,5-Trioxane 1A1C1
1125 C3H6S3 1,3,5-Trithiane 1A1C3v
1126 C5H8O Cyclopentanone 1AC2
1127 C5H8O Methyl cyclopropyl ketone 1A'Cs
1128 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1129 C4H8O2 Ethyl acetate 1A'Cs
1130 C5H10O 2-methylbutyraldehyde 1AC1
1131 C5H10O 3-Pentanone 1A1C2v
1132 C4F2 difluorobutadiyne   
1133 ClCOClCO Oxalyl chloride 1AGC2h
1134 B2Cl4 Diboron tetrachloride 1A1D2
1135 C2ClF3 Ethene, chlorotrifluoro-   
1136 CF2CCl2 difluorodichloroethylene 1A1C2v
1137 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1138 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1139 C2Br4 tetrabromoethene   
1140 CF3OF Trifluoromethylhypofluorite 1A'Cs
1141 SiF5- silicon pentafluoride anion   
1142 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1143 PF5 Phosphorus pentafluoride 1A1'D3h
1144 SF5 Sulfur pentafluoride 2A1C4v
1145 SF5+ pentafluoro sulfur cation 1A1'D3h
1146 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1147 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1148 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1149 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1150 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1151 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1152 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1153 CF3COOH trifluoroacetic acid 1A'Cs
1154 C4H3ClO Furan, 2-chloro 1A'Cs
1155 C4H3ClO Furan,3-chloro 1A'Cs
1156 C4H8O2 Butanoic acid 1AC1
1157 C7H7 cycloheptatrienyl radical 2A2C2v
1158 C7H7+ cycloheptatrienyl cation 1A1'D7h
1159 C7H14 cycloheptane 1AC2
1160 CH(CN)3 tricyanomethane   
1161 HN=C=C(CN)2 Dicyanoketenimine   
1162 C6H6O 2,5-Cyclohexadienone 1A1C2v
1163 C5H8O2 Acetylacetone 1AC2
1164 C7H10 Norbornene   
1165 C6H12O Oxepane   
1166 F2CCCF2 tetrafluoroallene   
1167 CF3COO- trifluoro acetate anion 1A'Cs
1168 CF3COF trifluoroacetyl fluoride 1A'Cs
1169 PF6 Hexafluorophosphate neutral 2B2C2v
1170 PF6- Hexafluorophosphate ion 1A1GOh
1171 SF6 Sulfur Hexafluoride 1A1GOh
1172 SeF6 Selenium hexafluoride 1A1GOh
1173 SF5Cl sulfur chloropentafluoride 1A1C4v
1174 CF3CHF2 pentafluoroethane 1A'Cs
1175 C8H6 Calicene 1A1C2v
1176 C8H6 benzocyclobutadiene 1A1C2v
1177 C8H6 Pentalene 1AgC2h
1178 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1179 S4N4 Tetrasulfur tetranitride   
1180 C6H5CHO benzaldehyde 1A'Cs
1181 C5H9NO2 Proline 1AC1
1182 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1183 C4F4 tetrafluorcyclobutadiene 1AGC2h
1184 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1185 C2Cl6 hexachloroethane 1A1gD3d
1186 C6H4Cl2 1,2-dichlorobenzene 1A1C2v
1187 C6H4Cl2 1,4-dichlorobenzene   
1188 C6H5NO nitrosobenzene 1A'Cs
1189 C9H8 Indene 1A'Cs
1190 C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1A1D2d
1191 C9H20 Nonane 1A1C2v
1192 C(CN)4 tetracyanomethane 1A1Td
1193 CH3COC6H5 acetophenone 1AC1
1194 C3F6 hexafluoropropene   
1195 C8H18O 1-Octanol   
1196 C10H8 Azulene 1A1C2v
1197 C10H8 naphthalene 1AgD2h
1198 C10H10 bullvalene   
1199 B12H12-- Dodecahydrododecaborate(2-)   
1200 C12H8 biphenylene 1AgD2h
1201 S2F10 disulphur decafluoride   
1202 C14H14 Bibenzyl 1AC2
1203 C12H10N2 azobenzene 1AGC2h
1204 C6H5COC6H5 benzophenone 1AC2
1205 C19H16 Triphenylmethane 1AC3

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 Li+ Lithium atom cation li+  
11 Na- Sodium atom anion na-  
12 Na+ Sodium atom cation na+  
13 K- Potassium atom anion k-  
14 K+ Potassium atom cation k+  
15 Cu Copper atom cu  
16 Cu- Copper atom anion cu-  
17 Cu+ Copper atom cation cu+  
18 LiH- lithium hydride anion lih-  
19 NaH- sodium hydride anion nah-  
20 KH+ Potassium hydrogen cation kh+  
21 CuH Copper monohydride cuh  
22 Be- Beryllium atom anion be-  
23 Mg- Magnesium atom anion mg-  
24 Ca Calcium atom ca  
25 Ca- Calcium atom anion ca-  
26 Ca+ Calcium atom cation ca+  
27 Zn Zinc atom zn  
28 Zn- Zinc atom anion zn-  
29 Zn+ Zinc atom cation zn+  
30 BeH- berylium monohydride anion beh-  
31 BeH+ beryllium monohydride cation beh+  
32 MgH- magnesium monohydride anion mgh-  
33 MgH+ magnesium monohydride cation mgh+  
34 ZnH Zinc monohydride znh  
35 CaH2 Calcium Hydride cah2  
36 ZnH2 Zinc hydride znh2  
37 B- Boron atom anion b-  
38 BH- boron monohydride anion bh-  
39 BH+ boron monohydride cation bh+  
40 AlH aluminum monohydride alh  
41 AlH- aluminum monohydride anion alh-  
42 AlH+ aluminum monohydride cation alh+  
43 BH2 boron dihydride bh2  
44 AlH2 aluminum dihydride alh2  
45 AlH2- aluminum dihydride anion alh2-  
46 AlH2+ aluminum dihydride cation alh2+  
47 BH3- boron trihydride anion bh3-  
48 AlH3+ aluminum trihydride cation alh3+  
49 AlH4- Aluminum tetrahydride anion alh4-  
50 C- Carbon atom anion c-  
51 Ti Titanium atom ti  
52 Ti- Titanium atom anion ti-  
53 Ti+ Titanium atom cation ti+  
54 Sn Tin atom sn  
55 Sn+ Tin cation sn+  
56 CH- methylidyne anion ch-  
57 CH+ Methylidyne cation ch+  
58 SiH2 silicon dihydride sih2  
59 SiH2- silicon dihydride anion sih2-  
60 SiH2+ silicon dihydride cation sih2+  
61 CH3 Methyl radical ch3  
62 SiH3- Silyl anion sih3-  
63 CH4+ Methane cation ch4+  
64 SiH4+ Silane cation sih4+  
65 SnH4 Stannane snh4  
66 N- Nitrogen atom anion n-  
67 P- Phosphorus atom anion p-  
68 P+ Phosphorus atom cation p+  
69 Sb Antimony atom sb  
70 NH Imidogen nh  
71 NH- Imidogen anion nh-  
72 NH+ imidogen cation nh+  
73 PH- phosphorus monohydride anion ph-  
74 PH+ phosphorus monohydride cation ph+  
75 SbH Antimony monohydride sbh  
76 ND2 Amidogen-d2 nd2  
77 NH2- amino anion nh2-  
78 PH2 Phosphino radical ph2  
79 PH2- Phosphino anion ph2-  
80 PH2+ Phosphino cation ph2+  
81 AsH2 Arsenic dihydride ash2  
82 ND3 Ammonia-d3 nd3  
83 SbH3 Stibine sbh3  
84 O- Oxygen atom anion o-  
85 Cr Chromium atom cr  
86 Te Tellurium atom te  
87 Te+ Tellurium atom cation te+  
88 DO Hydroxyl-d od  
89 DS Mercapto-d ds  
90 TeH Telluryl radical teh  
91 D2O Deuterium oxide d2o  
92 D2S Hydrogen sulfide-d2 d2s  
93 H2Te Hydrogen Telluride h2te  
94 Mn Manganese atom mn  
95 I Iodine atom iodine  
96 I- Iodine atom anion iodine-  
97 I+ Iodine atom cation iodine+  
98 DF Hydrofluoric acid-d df  
99 DCl Hydrochloric acid-d dcl  
100 HI Hydrogen iodide hi  
101 HI+ Hydrogen iodide cation hi+  
102 H2F+ dihydrogen fluoride cation h2f+  
103 H2I+ Iodonium h2i+  
104 Ne- Neon atom anion ne-  
105 Ar- Argon atom anion ar-  
106 Ar+ Argon atom cation ar+  
107 Fe Iron atom fe  
108 Xe Xenon atom xe  
109 NeH+ neon hydrogen cation neh+  
110 XeH+ Xenon, protonated xeh+  
111 Co Cobalt atom cobalt  
112 Ni Nickel atom ni  
113 Li2- lithium diatomic anion li2-  
114 Li2+ lithium diatomic cation li2+  
115 NaLi- lithium sodium anion lina-  
116 NaLi+ lithium sodium cation lina+  
117 LiK Lithium Potassium lik  
118 NaK Sodium Potassium nak  
119 Cu2 Copper diatomic cu2  
120 LiBe Lithium Beryllium libe  
121 LiMg Lithium magnesium limg  
122 NaBe Sodium Beryllium nabe  
123 NaMg Sodium Magnesium namg  
124 Be2- Beryllium diatomic anion be2-  
125 Be2+ Beryllium diatomic cation be2+  
126 Mg2- magnesium diatomic anion mg2-  
127 Mg2+ magnesium diatomic cation mg2+  
128 B2- Boron diatomic anion b2-  
129 Al2 Aluminum diatomic al2  
130 Al2- aluminum diatomic anion al2-  
131 Al2+ aluminum diatomic cation al2+  
132 BC- boron monocarbide anion bc-  
133 BC+ boron monocarbide cation bc+  
134 C2- carbon diatomic anion c2-  
135 SiC- silicon monocarbide anion sic-  
136 SiC+ silicon monocarbide cation sic+  
137 Si2 Silicon diatomic si2  
138 Si2- silcon diatomic anion si2-  
139 Si2+ silcon diatomic cation si2+  
140 Ge2 Germanium diatomic ge2  
141 C2H+ Ethynyl cation c2h+  
142 ZnCH2 Zinc methylene znch2  
143 CCH2 vinylidene vinylidene  
144 CuCH3 monomethyl copper cuch3  
145 ZnCH3 Zinc monomethyl znch3  
146 CH3CH methylmethylene ch3ch  
147 CH2SiH2 silaethylene ch2sih2  
148 C2H5+ Ethyl cation c2h5+  
149 C2H6+ ethane cation c2h6+  
150 CH3SiH3 methyl silane ch3sih3  
151 GeH3CH3 methyl germane geh3ch3  
152 C2H7+ Ethane, protonated c2h7+  
153 LiN+ Lithium Nitride cation lin+  
154 BeN- Beryllium mononitride anion ben-  
155 BN- boron nitride anion bn-  
156 AlN- aluminum mononitride anion aln-  
157 AlN+ aluminum mononitride cation aln+  
158 BN+ boron nitride cation bn+  
159 AlN Aluminum nitride aln  
160 CN+ Cyano cation cn+  
161 CP Carbon monophosphide cp  
162 CP- carbon monophosphide anion cp-  
163 CP+ carbon monophosphide cation cp+  
164 SiN Silicon nitride sin  
165 SiN- silicon mononitride anion sin-  
166 SiN+ silicon mononitride cation sin+  
167 SiP- Silicon monophosphide anion sip-  
168 SiP+ Silicon monophosphide cation sip+  
169 TiN Titanium mononitride tin  
170 PN- phosphorus nitride anion pn-  
171 PN+ phosphorus nitride cation pn+  
172 P2- phosphorus diatomic anion p2-  
173 P2+ phosphorus diatomic cation p2+  
174 SbN Antimony nitride sbn  
175 As2 Arsenic diatomic as2  
176 HNB hydrogen nitrogen boron hnb  
177 HNC hydrogen isocyanide hnc  
178 HCN- Hydrogen cyanide anion hcn-  
179 HCP Phosphaethyne hcp  
180 NNH Dinitrogen monohydride nnh  
181 HPO Hydrogen phosphorus oxide hpo  
182 HPO+ Hydrogen phosphorus oxide cation hpo+  
183 CNH2+ N-protonated hydrogen isocyanide cnh2+  
184 H2CN+ hydrocyanonium cation h2cn+  
185 HCNH+ N-protonated HCN hcnh+  
186 P2H4 Diphosphine p2h4  
187 CH3PH2 Methyl phosphine ch3ph2  
188 CH3NH3+ protonated methylamine ch3nh3+  
189 LiO- lithium oxide anion lio-  
190 LiO+ lithium oxide cation lio+  
191 NaO- sodium oxide anion nao-  
192 NaO+ sodium oxide cation nao+  
193 CuO Copper Monoxide cuo  
194 BeO- Beryllium monoxide anion beo-  
195 BeS beryllium sulfide bes  
196 MgO magnesium oxide mgo  
197 MgO- magnesium oxide anion mgo-  
198 MgO+ magnesium oxide cation mgo+  
199 MgS magnesium sulfide mgs  
200 MgS- magnesium sulfide anion mgs-  
201 MgS+ magnesium sulfide cation mgs+  
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 MgOH magnesium hydroxide mgoh  
246 CaOH Calcium monohydroxide caoh  
247 HCS Thioformyl radical hcs  
248 HCS- Thioformyl anion hcs-  
249 HCS+ Thioformyl cation hcs+  
250 HNO- Nitrosyl hydride anion hno-  
251 HNS Sulfur imide hns  
252 HNS- Sulfur imide anion hns-  
253 HO2- Hydroperoxy anion ho2-  
254 CH3O Methoxy radical ch3o  
255 CH3S thiomethoxy ch3s  
256 H3O2+ hydrogen peroxide, protonated h3o2+  
257 CH3SeH Methane selenol ch3seh  
258 CH3OH2+ Methanol, protonated ch3oh2+  
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 BeCl- beryllium monochloride anion becl-  
293 BeCl+ beryllium monochloride cation becl+  
294 BF- Boron monofluoride anion bf-  
295 BF+ Boron monofluoride cation bf+  
296 AlF- Aluminum monofluoride anion alf-  
297 AlF+ Aluminum monofluoride cation alf+  
298 BCl boron monochloride bcl  
299 BCl- boron monochloride anion bcl-  
300 BCl+ boron monochloride cation bcl+  
301 AlCl- aluminum monochloride anion alcl-  
302 AlCl+ aluminum monochloride cation alcl+  
303 AlI Aluminum monoiodide ali  
304 CF- carbon monofluoride anion cf-  
305 CF+ carbon monofluoride cation cf+  
306 CCl carbon monochloride ccl  
307 CCl- carbon monochloride anion ccl-  
308 CCl+ carbon monochloride cation ccl+  
309 SiCl- silicon monochloride anion sicl-  
310 SiCl+ silicon monochloride cation sicl+  
311 NF nitrogen fluoride nf  
312 NF- nitrogen monofluorine anion nf-  
313 NF+ nitrogen monofluoirde cation nf+  
314 NCl- nitrogen monochloride anion ncl-  
315 NCl+ nitrogen monochloride cation ncl+  
316 PF phosphorus monofluoride pf  
317 PF- phosphorus monofluoride anion pf-  
318 PF+ phosphorus monofluoride cation pf+  
319 PCl phosphorus chloride pcl  
320 PCl- phosphorus monochloride anion pcl-  
321 PCl+ phosphorus monochloride cation pcl+  
322 SbF Antimony monofluoride sbf  
323 SbCl Antimony monochloride sbcl  
324 FO- flourine oxide anion fo-  
325 FO+ fluorine monoxide cation fo+  
326 ClO- chlorine monoxide anion clo-  
327 SF- sulfur monofluoride anion sf-  
328 SCl- sulfur monochloride anion scl-  
329 IO Iodine monoxide io  
330 ClF- clorine monofluoride anion clf-  
331 BrF- bromine fluoride anion brf-  
332 BrF+ bromine fluoride cation brf+  
333 BrCl- bromine chloride anion brcl-  
334 BrCl+ bromine chloride cation brcl+  
335 IF Iodine monofluoride if  
336 ICl Iodine monochloride icl  
337 IBr Iodine monobromide ibr  
338 I2 Iodine diatomic i2  
339 I2+ Iodine diatomic cation i2+  
340 CHBr bromomethylene chbr  
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 CuCN Copper cyanide cucn  
359 N3- azide anion n3-  
360 HCNN diazomethyl radical hcnn  
361 CH2N2 diazirine ch2n2  
362 CH2NN diazomethane ch2nn  
363 CH3CN+ Acetonitrile cation ch3cn+  
364 CH3NC methyl isocyanide ch3nc  
365 NHCHNH2 aminomethanimine cn2h4  
366 C2H5N Aziridine c2h5n  
367 CH2CHNH2 aminoethene aminoethene  
368 CH2NCH3 N-methylmethanimine nmm  
369 NH2BHNH2 diaminoborane nh2bhnh2  
370 CH3NHCH3 Dimethylamine ch3nhch3  
371 NH2CH2NH3+ diaminoethane, protonated pdam  
372 Li2O+ dilithium oxide cation li2o+  
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 Mg(OH)2 Magnesium dihydroxide h2mgo2  
407 CH2O2 Dioxirane diox  
408 CH2CHO Vinyloxy radical ch2cho  
409 CH3CO Acetyl radical ch3co  
410 CH3CO- Acetyl anion ch3co-  
411 CH3CO+ acetyl cation ch3co+  
412 CH2OOH CH2OOH radical ch2ooh  
413 CH3OO methylperoxy radical ch3oo  
414 CH3OO- methylperoxy anion ch3oo-  
415 CH3OO+ methylperoxy cation ch3oo+  
416 CH2CHOH ethenol ch2choh  
417 NH3CHO+ Formamide, N-Protonated nh3cho+  
418 CH3OOH Methyl peroxide ch3ooh  
419 H2OH2CO water formaldehyde dimer h2oh2co  
420 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
421 CH3CH2O Ethoxy radical ethoxy  
422 CH3OCH2 methoxymethyl radical ch3och2  
423 CH3CH2OH Ethanol etoh  
424 CH3OCH3 Dimethyl ether meome  
425 CH3OHH2O methanol water dimer ch3ohh2o  
426 H2OCH3OH water methanol dimer h2och3oh  
427 ZnF2 Zinc difluoride znf2  
428 FCN Cyanogen fluoride fcn  
429 ClCN chlorocyanogen clcn  
430 ICN Cyanogen iodide icn  
431 MgCl2 Magnesium dichloride mgcl2  
432 ZnCl2 Zinc dichloride zncl2  
433 CaF2 Calcium difluoride caf2  
434 BrNO Nitrosyl bromide brno  
435 INO Nitrosyl iodide ino  
436 CF2- Difluoromethylene anion cf2-  
437 CF2+ Difluoromethylene cation cf2+  
438 CCl2 dichloromethylene ccl2  
439 CCl2- dichloromethylene anion ccl2-  
440 CCl2+ dichloromethylene cation ccl2+  
441 SiCl2 Dichlorosilylene sicl2  
442 FOO Dioxygen monofluoride radical foo  
443 ClOO chloroperoxy radical cloo  
444 ClOO+ chloroperoxy cation cloo+  
445 OClO+ Chlorine dioxide cation oclo+  
446 ClS2 Sulfur chloride cls2  
447 OBrO Bromine dioxide radical obro  
448 NF2 Difluoroamino radical nf2  
449 NF2+ Difluoroamino cation nf2+  
450 F2O Difluorine monoxide f2o  
451 SF2+ sulfur difluoride cation sf2+  
452 Cl2O Dichlorine monoxide cl2o  
453 BrOCl Bromine hypochlorite brocl  
454 BrOBr Bromine oxide brobr  
455 I3- triiodide i3-  
456 HCCF+ fluoroacetylene cation hccf+  
457 HFCO formyl fluoride hfco  
458 COHCl Formyl chloride cohcl  
459 COHBr Formyl bromide cohbr  
460 BHF2 Difluoroborane bhf2  
461 BHCl2 Borane, dichloro- bhcl2  
462 HOClO Chlorous acid hoclo  
463 CH2FCl fluorochloromethane ch2fcl  
464 CH2FI fluoroiodomethane ch2fi  
465 CH2ClI chloroiodomethane ch2cli  
466 CH2BrI bromoiodomethane ch2bri  
467 CH2I2 Diiodomethane ch2i2  
468 CH2CHF+ fluoroethene cation ch2chf+  
469 C2H3Cl Ethene, chloro- ch2chcl  
470 C2H3Br vinyl bromide c2h3br  
471 C2H3I Vinyl iodide c2h3i  
472 CH3OCl methyl hypochlorite ch3ocl  
473 C2H5F fluoroethane c2h5f  
474 CH3CH2Cl Ethyl chloride c2h5cl  
475 CH3SiFH2 fluoromethylsilane ch3sifh2  
476 C2H5I Ethyl iodide c2h5i  
477 XeF2 Xenon difluoride xef2  
478 C4+ Carbon tetramer cation c4+  
479 C2H3CCH 1-Buten-3-yne c2h3cch  
480 H2CCCCH2 Butatriene h2cccch2  
481 C4H6 Cyclobutene c822355  
482 C4H6 Methylenecyclopropane c6142730  
483 CH2CCHCH3 1,2-Butadiene butad12  
484 CH3CCCH3 2-Butyne c503173  
485 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
486 CH3CHCHCH3 2-Butene, (E)- bute2e  
487 CH3CHCHCH3 2-Butene, (Z)- bute2z  
488 B(CH3)3 trimethylborane bme3  
489 Al(CH3)3 trimethyl aluminum tma  
490 C(CH3)3 Tert-butyl radical tbutyl  
491 CH2CH(CH3)2 Isobutyl radical isobutyl  
492 CH3CHCH2CH3 2-Butyl radical butyl2  
493 CH3CH(CH3)CH3 Isobutane isobutane  
494 SiH(CH3)3 trimethylsilane trimsi  
495 C2N2+ Cyanogen cation c2n2+  
496 P4 Phosphorus tetramer p4  
497 HCCCN Cyanoacetylene hcccn  
498 C3H3N acrylonitrile ch2chcn  
499 CH5N3 Guanidine guanidine  
500 CH6N3+ guanidinium ch6n3+  
501 C3H7N Cyclopropylamine cpram  
502 C3H7N Azetidine azet  
503 C2H8N2 Ethylenediamine ethdiam  
504 CH3NHNHCH3 dimethyl hydrazine dmh  
505 CH3CH(NH2)CH3 2-Propanamine pram2  
506 N(CH3)3 Trimethylamine trimeam  
507 As(CH3)3 trimethyl arsine tmas  
508 Li2O2 dilithium dioxide li2o2  
509 B2O2 Diboron dioxide b2o2  
510 CO3 Carbon trioxide co3  
511 CO3-- carbonate co3--  
512 NO3 Nitrogen trioxide no3  
513 SO3- Sulfur trioxide anion so3-  
514 SO3+ Sulfur trioxide cation so3+  
515 TeO3 Tellurium trioxide teo3  
516 HCO3- bicarbonate anion hco3-  
517 HSO3 Hydroxysulfonyl radical hso3  
518 C2H2CO cyclopropenone c2h2co  
519 HCCCHO 2-propynal hcccho  
520 C2H2O2+ Ethanedial cation c2h2o2+  
521 H2CO3 Carbonic acid h2co3  
522 H2CS3 thiocarbonic acid h2cs3  
523 H2NO3+ Nitric Acid, Protonated h2no3+  
524 CH3COO- acetate anion ch3coo-  
525 CH3ONO Methyl nitrite ch3ono  
526 H3BO3 Boric acid h3bo3  
527 H3CO3+ carbonic acid, protonated h3co3+  
528 C3H4O 2-Propyn-1-ol c107197  
529 C3H4O allenol c9000071  
530 C3H4O Cyclopropanone cpone  
531 C3H4O Methylketene c6004440  
532 NH2CONH2+ Urea cation urea+  
533 NH2CSNH2 Thiourea thiourea  
534 C2H4O2 1,3-dioxetane c2h4o2  
535 CH3COOH Acetic acid ch3cooh  
536 CH3OCHO methyl formate ch3ocho  
537 CHOCH2OH hydroxy acetaldehyde haa  
538 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
539 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
540 HCOOHH2O Formic acid water dimer hcoohh2o  
541 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
542 CH3CONH2 Acetamide acetamide  
543 C2H5OO ethylperoxy radical c2h5oo  
544 C3H6O Propylene oxide prox  
545 CH3COCH3 Acetone acetone  
546 C3H6S Thietane thietane  
547 C3H6S Thiirane, methyl- methiirane  
548 C2H6O2 1,2-Ethanediol ethdiol  
549 CH3OOCH3 dimethylperoxide dmp  
550 CH3SOCH3 Dimethyl sulfoxide dmso  
551 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
552 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
553 CH3COHCH3+ acetone, protonated acetoneh+  
554 CH3CHOHCH3 Isopropyl alcohol isoproh  
555 C3H7SH 1-Propanethiol prsh  
556 CH3CHSHCH3 2-Propanethiol isoprsh  
557 CH3SCH2CH3 Ethane, (methylthio)- etsme  
558 H2OCH3OCH3 water dimethylether dimer h2och3och3  
559 Na2F2 Sodium Fluoride Dimer na2f2  
560 Na2Cl2 Disodium dichloride na2cl2  
561 C2F2 difluoroacetylene c2f2  
562 C2Cl2 dichloroacetylene c2cl2  
563 C2Cl2+ dichloroacetylene cation c2cl2+  
564 ClNO2 Nitryl chloride clno2  
565 BrONO Bromine nitrite brono  
566 N2F2 (Z)-Difluorodiazene n2f2_z  
567 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
568 COFCl Carbonic chloride fluoride cofcl  
569 CCl2O Phosgene cl2co  
570 COBr2 Carbonic dibromide cobr2  
571 BF3- Borane, trifluoro- anion bf3-  
572 AlF2Cl Aluminum chloride difluoride alclf2  
573 AlFCl2 Aluminum dichloride fluoride alcl2f  
574 AlCl3 Aluminum trichloride alcl3  
575 AlBr3 Aluminum Bromide albr3  
576 ClO3 Chlorine trioxide clo3  
577 ClO3- chlorate anion clo3-  
578 BrO3- Bromate anion bro3-  
579 CF3 Trifluoromethyl radical cf3  
580 CCl3 Trichloromethyl radical ccl3  
581 CCl3- Trichloromethyl anion ccl3-  
582 CCl3+ Trichloromethyl cation ccl3+  
583 SiCl3 trichlorosilyl radical sicl3  
584 SiCl3+ trichlorosilyl cation sicl3+  
585 FOOF Perfluoroperoxide foof  
586 FSSF Difluorodisulfane fssf  
587 S2F2 Thio-thionyl fluoride s2f2  
588 SOCl2 thionyl chloride socl2  
589 SeOCl2 selenium oxychloride seocl2  
590 NF3- Nitrogen trifluoride anion nf3-  
591 NF3+ Nitrogen trifluoride cation nf3+  
592 PF3 Phosphorus trifluoride pf3  
593 AsF3 Arsenic trifluoride asf3  
594 PCl3 Phosphorus trichloride pcl3  
595 SbF3 Antimony Trifluoride sbf3  
596 SbCl3 Antimony Trichloride sbcl3  
597 AsBr3 Arsenic tribromide asbr3  
598 NI3 Nitrogen triiodide ni3  
599 PI3 Phosphorus triiodide pi3  
600 ClSSCl Disulfur dichloride s2cl2  
601 BrF3 Bromine trifluoride brf3  
602 IF3 iodone trifluoride if3  
603 CHF2Cl difluorochloromethane chf2cl  
604 CHFCl2 fluorodichloromethane chfcl2  
605 CHCl3 Chloroform chcl3  
606 SiHCl3 Trichlorosilane sihcl3  
607 CHF2I difluoroiodomethane chf2i  
608 CHFClI fluorochloroiodomethane chfcli  
609 CHCl2I dichloroiodomethane chcl2i  
610 CHClBr2 Methane, dibromochloro- chclbr2  
611 CHBr3 bromoform chbr3  
612 CHI3 Iodoform chi3  
613 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
614 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
615 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
616 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
617 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
618 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
619 C2H2Br2 1,1-dibromoethene c2h2br2  
620 CH2FCHO Fluoroacetaldehyde ch2fcho  
621 CH3COF Acetyl fluoride ch3cof  
622 CH2ClCHO chloroacetaldehyde ch2clcho  
623 CH3COCl Acetyl Chloride ch3cocl  
624 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
625 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
626 CH2CFCH3 2-fluoropropene 2fpro  
627 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
628 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
629 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
630 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
631 CH3CH2CH2Br n-propyl bromide prbr  
632 CH3CHBrCH3 i-propyl bromide iprbr  
633 C3H9O+ trimethyl oxonium cation c3h9o+  
634 C5H5- cylopentadienyl anion c5h5-  
635 C5H6 1,3-Cyclopentadiene c542927  
636 C5H6 1-Buten-3-yne, 2-methyl- c78808  
637 C5H6 3-Penten-1-yne, (E)- c2004695  
638 C5H6 3-Penten-1-yne, (Z)- c1574409  
639 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
640 C5H6 Cyclopropylacetylene c6746947  
641 C5H7 1,3-pentadienyl radical pdyl  
642 C5H7 cyclopentenyl radical cpyl  
643 C5H8 1,2-Butadiene, 3-methyl- c598254  
644 C5H8 1,2-Pentadiene c591957  
645 C5H8 1,3-Butadiene, 2-methyl- c78795  
646 C5H8 1,3-Pentadiene, (E)- c2004708  
647 C5H8 1,3-Pentadiene, (Z)- c1574410  
648 C5H8 1,4-Pentadiene c591935  
649 C5H8 1-pentyne a1pentyne  
650 C5H8 2,3-Pentadiene c591968  
651 C5H8 Cyclobutane, methylene- c1120565  
652 C5H8 Cyclopentene c142290  
653 CH3CCCH2CH3 2-Pentyne 2pentyne  
654 C5H10 1-Butene, 2-methyl- c563462  
655 C5H10 2-Butene, 2-methyl- c513359  
656 C5H10 2-Pentene, (E)- c646048  
657 C5H10 2-Pentene, (Z)- c627203  
658 C5H10 Cyclopentane c287923  
659 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
660 CH2CHCH2CH2CH3 1-pentene pentene  
661 C5H11 2-Methylbut-2-yl radical c4348350  
662 C5H12 Butane, 2-methyl- buta2  
663 C5H12 Pentane pentane  
664 C5H12 Propane, 2,2-dimethyl- neopentane  
665 Si(CH3)4 tetramethylsilane tms  
666 N2O3 Dinitrogen trioxide n2o3  
667 C3H2N2 Malononitrile c3h2n2  
668 C2H3N3 1H-1,2,4-Triazole c288880  
669 C3H4N2 1H-Pyrazole 1hpyraz  
670 C4H5N (E)-2-Butenenitrile c627269  
671 C4H5N (Z)-2-Butenenitrile c1190767  
672 C4H5N 2H-pyrrole pyrrole2  
673 C4H5N 3H-pyrrole pyrrole3  
674 C4H5N Cyclopropanecarbonitrile c5500210  
675 CH2CHCH2CN Allylcyanide ch2chch2cn  
676 C3H6N2 3-Aminopropionitrile c151188  
677 C5H8 Bicyclo[2.1.0]pentane c185944  
678 C5H8 Spiropentane c157404  
679 C4H9N Cyclobutylamine cbam  
680 C4H9N Pyrrolidine pyrrolidine  
681 C3H10N2 1,2-Diaminopropane diampr12  
682 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
683 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
684 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
685 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
686 C3O2+ Carbon suboxide cation c3o2+  
687 CaCO3 Calcium Carbonate caco3  
688 PO4--- phosphate po4---  
689 SO4-- sulfate so4--  
690 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
691 CHOCOOH oxo acetic acid oaa  
692 CH3C(O)OO acetyl peroxy radical ch3coo2  
693 CH3NO3 Methyl nitrate ch3no3  
694 H3PO4 Phosphoric Acid h3po4  
695 C4H4O Furan furan  
696 C4H4O+ Furan cation furan+  
697 C4H4S Thiophene furans  
698 C3H4O2 β–Propiolactone beta  
699 C3H4O2 2-Propenoic acid propenoic2  
700 C3H4O2 propanedial propanedial  
701 C3H4O2 propenalol propenalol  
702 C2H4O3 trioxolane124 triox  
703 HOCH2COOH Hydroxyacetic acid hac  
704 CH2CHCONH2 Acrylamide c79061  
705 CH5N3S Hydrazinecarbothioamide c79196  
706 H2NCH2COOH Glycine glycine  
707 C4H6O cis-2-butenal butenal2c  
708 C4H6O Cyclobutanone cbutone  
709 C4H6O Furan, 2,3-dihydro- furan23h  
710 C4H6O Furan, 2,5-dihydro- furan25h  
711 CHOCHCHCH3 2-Butenal butenal2  
712 C4H6S Thiophene, 2,3-dihydro- thiop23h  
713 C4H6S Thiophene, 2,5-dihydro- thiop25h  
714 C2H6N2O Urea, methyl- c598505  
715 C3H6O2 1,3-Dioxolane dioxolane  
716 CH3COOCH3 methyl acetate aame  
717 CH3SSSCH3 dimethyl trisulfide c2h6s3  
718 C3H7NO dimethylformamide dmf  
719 C3H7NO Propanamide propanam  
720 C2H3OC2H5 Ethene, ethoxy- c109922  
721 C4H8O Cyclobutanol c2919235  
722 C4H8O Furan, tetrahydro- thf  
723 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
724 CH3COCH2CH3 2-Butanone buta2one  
725 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
726 CHOCH2CH2CH3 Butanal butanal  
727 C3H8O2 1,3-Propanediol c504632  
728 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
729 C3H8O2 Methane, dimethoxy- c109875  
730 C3H8O2 Propylene glycol c57556  
731 C3H8S2 1,3-Propanedithiol c109808  
732 C4H10O 1-Propanol, 2-methyl- c78831  
733 C4H10O 2-Butanol, (.+/-.)- butanol2  
734 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
735 C4H10O Ethoxy ethane etoet  
736 C4H10O Propane, 2-methoxy- c598538  
737 C4H10O+ 1-Butanol cation butanol1+  
738 C2H5SC2H5 Diethyl sulfide etset  
739 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
740 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
741 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
742 FNO3 Fluorine nitrate fno3  
743 ClONO2 Chlorine nitrate clono2  
744 TiCl4 Titanium tetrachloride ticl4  
745 ClO4- perchlorate anion clo4-  
746 BF4- tetrafluoroboron anion bf4-  
747 ClFO3 Perchloryl fluoride clfo3  
748 SO2F2 Sulfuryl fluoride so2f2  
749 SO2Cl2 Sulfuryl chloride so2cl2  
750 F3NO Nitrogen trifluoride oxide f3no  
751 F3PO Phosphoryl fluoride pf3o  
752 Cl3PO Phosphoryl chloride pcl3o  
753 CF4 Carbon tetrafluoride cf4  
754 SiF4 Silicon tetrafluoride sif4  
755 CFCl3 Trichloromonofluoromethane cfcl3  
756 CCl4 Carbon tetrachloride ccl4  
757 CCl4+ Carbon tetrachloride cation ccl4+  
758 CBrClF2 Methane, bromochlorodifluoro- cbrclf2  
759 SiCl4 Silane, tetrachloro- sicl4  
760 CF3I trifluoroiodomethane cf3i  
761 CBrCl3 Methane, bromotrichloro- cbrcl3  
762 CBr2F2 Methane, dibromodifluoro- cbr2f2  
763 GeCl4 Germanium Tetrachloride gecl4  
764 CCl3I trichloroiodomethane ccl3i  
765 CFClBrI fluorochlorobromoiodomethane cfclbri  
766 CF2I2 difluorodiiodomethane cf2i2  
767 CCl2I2 dichlorodiiodomethane ccl2i2  
768 CBr3I tribromoiododmethane cbr3i  
769 CI4 tetraiodomethane ci4  
770 SiI4 silicon tetraiodide sii4  
771 C2HF3 Trifluoroethylene c2hf3  
772 C2HF3+ Trifluoroethylene cation c2hf3+  
773 CHClCCl2 Trichloroethylene chclccl2  
774 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
775 HClO4 perchloric acid hclo4  
776 HSO3F Fluorosulfonic acid hso3f  
777 CHClCCHCl 1,3-dichloroallene chclcchcl  
778 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
779 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
780 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
781 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
782 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
783 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
784 NH3BCl3 Amminetrichloroboron nh3bcl3  
785 C3H5ClO Oxirane, (chloromethyl)- c106898  
786 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
787 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
788 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
789 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
790 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
791 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
792 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
793 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
794 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
795 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
796 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
797 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
798 C4H9F 1-fluorobutane butaf1  
799 CH3CHFCH2CH3 2-fluorobutane butaf2  
800 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
801 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
802 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
803 XeF4 Xenon tetrafluoride xef4  
804 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
805 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
806 C6H4 Benzyne benzyne  
807 C6H5 phenyl phenyl  
808 C6H6 2,4-Hexadiyne hexadiyne  
809 C6H6 3,4-Dimethylenecyclobutene cb34m  
810 C6H6 Benzene benzene  
811 C6H6+ Benzene cation c6h6+  
812 C6H8 (E)-hexa-1,3,5-triene c821078  
813 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
814 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
815 C6H8 1,3-Cyclohexadiene cyhexadiene13  
816 C6H8 1,4-Cyclohexadiene cyhexadiene14  
817 C6H8 3-Methylenecyclopentene c930267  
818 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
819 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
820 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
821 C6H10 1,3-Hexadiene, (E)- hexdi13e  
822 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
823 C6H10 1,4-Hexadiene, (E)- hexdi14t  
824 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
825 C6H10 1-Butyne, 3,3-dimethyl- c917920  
826 C6H10 1-Hexyne hexyne1  
827 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
828 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
829 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
830 C6H10 2-Hexyne c764352  
831 C6H10 cyclohexene cyclohexene  
832 C6H10 Cyclopentene, 1-methyl- c693890  
833 C6H10 Cyclopentene, 3-methyl- c1120623  
834 C6H10 Cyclopentene, 4-methyl- c1759815  
835 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
836 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
837 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
838 C6H12 (E)-2-Hexene e2hexene  
839 C6H12 (E)-3-methylpent-2-ene c616126  
840 C6H12 (Z)-3-methylpent-2-ene c922623  
841 C6H12 (Z)-hex-2-ene z2hexene  
842 C6H12 2,3-dimethyl-but-2-ene tmeet  
843 C6H12 3-methylenepentane c760214  
844 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
845 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
846 C6H12 Cyclohexane cyclohexane  
847 C6H12 Cyclopentane, methyl- c96377  
848 C6H12 Ethylcyclobutane c4806615  
849 C6H14 Butane, 2,2-dimethyl- buta22  
850 C6H14 Butane, 2,3-dimethyl- buta23  
851 C6H14 Hexane hexane  
852 C6H14 Pentane, 2-methyl- penta2  
853 C6H14 Pentane, 3-methyl- penta3  
854 C4N2 2-Butynedinitrile c4n2  
855 C2H2N4 sym-tetrazine ttz  
856 C3H3N3 1,3,5-Triazine triazine135  
857 CH3N5 5-Aminotetrazole c4418615  
858 C4H4N2 1,3-Diazine diazine13  
859 C4H4N2 Pyrazine pyrazine  
860 C4H4N2 Pyridazine pyridazine  
861 C4H4N2 Succinonitrile c110612  
862 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
863 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
864 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
865 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
866 C5H5N E-2,4-pentadienenitrile bdcn  
867 C5H5N Pyridine pyridine  
868 B3N3H6 borazine borazine  
869 C6H6 Fulvene fulvene  
870 C4H6N2 1H-Imidazole, 2-methyl- c693981  
871 C5H7N (E)-2-Pentenenitrile c26294984  
872 C5H7N (E)-3-Pentenenitrile c16529661  
873 C5H7N (Z)-2-Pentenenitrile c25899507  
874 C5H7N 1H-Pyrrole, 1-methyl- c96548  
875 C5H7N Cyclobutanecarbonitrile c4426113  
876 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
877 C5H9N Butanenitrile, 2-methyl- c18936179  
878 C5H9N Pentanenitrile c110598  
879 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
880 C6H10 Bicyclo[3.1.0]hexane c285585  
881 C5H11N Cyclopentanamine cypentam  
882 C5H11N Piperidine piper  
883 C4H12N2 1,2-Butanediamine c4426486  
884 C4H12N2 2-Methyl-1,2-propanediamine c811938  
885 Li2CO3 Lithium Carbonate li2co3  
886 C2O4-- oxalate anion c2o4  
887 C2H3NO3 Oxamic acid oxamic  
888 C4H4O2 2(5H)-Furanone furanone  
889 C4H4O2 2-Oxetanone, 4-methylene- c674828  
890 C2H4N2O2 Oxalamide oxalamide  
891 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
892 C3H4S3 1,3-Dithiolane-2-thione c822388  
893 C4H5NO 3-Methylisoxazole isox3m  
894 C4H5NO Isoxazole, 5-methyl- c5765446  
895 C4H5NS 4-Methylthiazole c693958  
896 C5H6O 2-methylfuran furan2m  
897 C5H6O 3-Methylfuran furan3m  
898 C5H6S Thiophene, 2-methyl- c554143  
899 C5H6S Thiophene, 3-methyl- c616444  
900 C4H6O2 2,3-Butanedione c431038  
901 C4H6O2 2-Propenoic acid, methyl ester c96333  
902 C4H6O2 Crotonic Acid crot  
903 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
904 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
905 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
906 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
907 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
908 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
909 C4H6OS Vinyl sulfoxide c1115157  
910 CH6N4S Carbonothioic dihydrazide thiacarb  
911 C2H6N2O2 (E)-Azodioxymethane c37765154  
912 C2H6N2O2 Dimethylnitroamine c4164287  
913 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
914 C2H6O3S Sulfurous acid, dimethyl ester c616422  
915 C4H7NO 2-Pyrrolidinone c616455  
916 C4H7NO Ethoxyacetonitrile etoaccn  
917 C4H7NO Methacrylamide c79390  
918 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
919 HCONH2CN2H4 formamide aminomethanimine dimer d13  
920 C3H7ONO Propyl nitrite prono  
921 CH3CH(CH3)ONO Isopropyl nitrite c541424  
922 CH3CH(NH2)COOH Alanine alanine  
923 CH3NHCH2COOH Sarcosine sarcosine  
924 NH2CH2CH2COOH β–alanine betaalanine  
925 NH2COOC2H5 Urethane urethane  
926 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
927 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
928 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
929 NH2CONHC2H5 Urea, ethyl- c625525  
930 C4H8O2 1,3-Dioxane dioxan13  
931 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
932 C4H8O2 1,4-Dioxane dioxan14  
933 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
934 C4H8OS s-Ethyl thioacetate c625605  
935 C3H8O3 1,2,3-Propanetriol glycerin  
936 C3H8O2S (Methylsulfonyl)ethane c594434  
937 C4H9NO Butanamide c541355  
938 C4H9NO Propanamide, 2-methyl- c563837  
939 C5H10O 2-Butanone, 3-methyl- c563804  
940 C5H10O 2H-Pyran, tetrahydro- c142687  
941 C5H10O 2-Pentanone mpk  
942 C5H10O Cyclopentanol c96413  
943 C5H10O Oxetane, 3,3-dimethyl- c6921353  
944 C5H10O Pentanal pal  
945 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
946 C5H10S 3-Ethylthio-1-propene c5296628  
947 C5H10S Cyclopentanethiol c1679078  
948 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
949 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
950 C4H10O2 1,1-Dimethoxyethane c534156  
951 C4H10O2 1,3-Butanediol budiol13  
952 C4H10O2 1,4-Butanediol budiol14  
953 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
954 C4H10OS Diethyl sulfoxide c70291  
955 C4H10S2 1,4-Butanedithiol budisl14  
956 C4H11NO Diethylhydroxylamine c3710847  
957 C5H12O 1-Butanol, 2-methyl- c137326  
958 C5H12O 1-Butanol, 3-methyl- c123513  
959 C5H12O 1-Pentanol pentanol1  
960 C5H12O 2-Butanol, 3-methyl- c598754  
961 C5H12O 2-Pentanol peol2  
962 C5H12O 3-Pentanol pentan3ol  
963 C5H12O Butane, 1-methoxy- meobu  
964 C5H12O Propane, 1-ethoxy- proet  
965 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
966 C5H12S 1-Butanethiol, 2-methyl- c1878188  
967 C5H12S 1-Butanethiol, 3-methyl- c541311  
968 C5H12S 1-Pentanethiol c110667  
969 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
970 C5H12S 2-Butanethiol, 2-methyl- c1679090  
971 C5H12S 2-Butanethiol, 3-methyl- c2084186  
972 C5H12S Butane, 1-(methylthio)- c628295  
973 C5H12S Ethyl propyl sulfide c4110503  
974 C5H12S Propane, 2-(ethylthio)- c5145993  
975 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
976 CF3CN Acetonitrile, trifluoro- cf3cn  
977 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
978 B2F4 Diboron tetrafluoride b2f4  
979 C2F4 Tetrafluoroethylene c2f4  
980 C2F4+ Tetrafluoroethylene cation c2f4+  
981 C2FCl3 fluorotrichloroethene c2fcl3  
982 C2Cl4 Tetrachloroethylene c2cl4  
983 AsF5 Arsenic pentafluoride asf5  
984 PCl5 Phosphorus pentachloride pcl5  
985 SbCl5 Antimony pentachloride sbcl5  
986 BrF5 bromine pentafluoride brf5  
987 ClF5 chlorinepentafluoride clf5  
988 IF5 pentafluoroiodine if5  
989 CF3CHO trifluoroacetaldehyde cf3cho  
990 CCl3CHO trichloroacetaldehyde ccl3cho  
991 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
992 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
993 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
994 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
995 C4H8Cl2 1,4-Dichlorobutane c110565  
996 C4H8Cl2 Butane, 1,2-dichloro- c616217  
997 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
998 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
999 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1000 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1001 C5H11Cl Pentane, 1-chloro- pencl1  
1002 C6H5CH2 benzyl radical benzyl  
1003 C6H5CH3 toluene toluene  
1004 C7H8 cycloheptatriene cht  
1005 C7H8 Norbornadiene norbor  
1006 C7H8 Quadricyclane qucy  
1007 C7H12 Norbornane nor  
1008 C7H16 2-methylhexane 2mhex  
1009 C7H16 3-methylhexane hex3m  
1010 C7H16 heptane heptane  
1011 C6H7N 2-Methylpyridine mp  
1012 C6H5NH2 aniline aniline  
1013 C6H13N 2-Methylpiperidine pip2m  
1014 C6H13N cyclohexanamine cham  
1015 C6H15N triethylamine tea  
1016 N2O5 Dinitrogen pentoxide n2o5  
1017 C4H2O3 Maleic Anhydride malan  
1018 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1019 C5H4O2 furfural furfural  
1020 C6H5O phenoxy radical phenoxy  
1021 C5H5NO 2(1H)-Pyridinone c72762006  
1022 C5H5NO 2(3H)-Pyridinone c9000048  
1023 C5H5NO 2(5H)-Pyridinone c9000037  
1024 C5H5NO 2-Pyridinol c109104  
1025 C5H5NO 3(2H)-Pyridinone c9000004  
1026 C5H5NO 3(4H)-Pyridinone c9000026  
1027 C5H5NO 3(6H)-Pyridinone c9000015  
1028 C5H5NO 3-Pyridinol c109002  
1029 C5H5NO 4(1H)-Pryidinone c9000060  
1030 C5H5NO 4(3H)-Pryidinone c9000059  
1031 C5H5NO 4-Pyridinol c626642  
1032 C6H5OH phenol phenol  
1033 C6H6O 2,4-Cyclohexadienone c24599573  
1034 C6H5SH Benzenethiol phsh  
1035 HO2CCHNH2CH2OH Serine serine  
1036 C4H8O2S Sulfolane sulfolane  
1037 CH(C2H3)3 trivinyl methane tvm  
1038 C6H10O cyclohexanone chexo  
1039 C6H12O hexanal c6h12o  
1040 C3H7OC3H7 di-n-propyl ether propr  
1041 CF3COCl trifluoroacetyl chloride cf3cocl  
1042 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1043 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1044 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1045 CCl3CHCl2 pentachloroethane ccl3chcl2  
1046 C6H5F Fluorobenzene bzf  
1047 C6H5Cl chlorobenzene bzcl  
1048 C6H5Br bromobenzene bzbr  
1049 C6H5CCH phenylacetylene phac  
1050 C6H5CHCH2 Styrene styrene  
1051 C8H8 cubane cubane  
1052 C8H8 cyclooctatetraene cot  
1053 C6H5CH2CH3 Ethylbenzene etbz  
1054 CH3C6H4CH3 meta-xylene mxylene  
1055 CH3C6H4CH3 paraxylene pxylene  
1056 C8H16 cyclooctane cyclooct  
1057 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1058 C8H18 Octane c8h18  
1059 C6H5CN phenyl cyanide phcn  
1060 C6H12N2 Triethylenediamine ted  
1061 C4O4-- squarate dianion c4o4--  
1062 S8 Octasulfur s8  
1063 C6H4O2 parabenzoquinone pbq  
1064 C4H4N2O2 Uracil uracil  
1065 C6H5OCH3 Anisole anisole  
1066 C6H12O2 Methyl pivalate c598981  
1067 C6H12O2 Hexanoic acid hexa  
1068 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1069 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1070 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1071 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1072 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1073 C2F6 hexafluoroethane c2f6  
1074 IF7 Iodine heptafluoride if7  
1075 C6H4F2 metadifluorobenzene mdfb  
1076 C6H4F2 orthodifluorobenzene odfb  
1077 C6H4F2 1,4-difluorobenzene pdfb  
1078 C6H4Cl2 1,3-dichlorobenzene dcb13  
1079 C9H12 n-propyl benzene prbz  
1080 C5H4N4 purine purine  
1081 C8H7N Indole indole  
1082 C3H3N3O3 cyanuric acid cyanuric  
1083 C6H5NO2 Nitrobenzene c6h5no2  
1084 C6H5COOH benzoic acid benzo  
1085 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1086 C6H3F3 Benzene trifluoride 123 bzf3a  
1087 C10H16 adamantane adamantane  
1088 C6N4 Tetracyanoethylene tcne  
1089 C6N4- tetracyanoethylene anion tcne-  
1090 C10H22 Decane decane  
1091 C4F6 perfluorobutadiene c4f6  
1092 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1093 C3F8 perfluoropropane c3f8  
1094 Fe(CO)5 Iron pentacarbonyl ipc  
1095 Fe(C5H5)2 ferrocene fecp2  
1096 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1097 C12H8 Acenaphthylene acenaph  
1098 C12H10 biphenyl biphenyl  
1099 C12H10 Heptalene heptalene  
1100 C6H12O6 Inositol inositol  
1101 C6F6 hexafluorobenzene c6f6  
1102 C13H10 Fluorene fluorene  
1103 C14H10 Anthracene anth  
1104 C14H10 Phenanthrene phenanthrene  
1105 C16H10 Pyrene pyrene  
1106 C18H12 Tetracene tetracene  
1107 C24H12 Coronene coronene  
1108 C60 Buckminsterfullerene c60