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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(T)=FULL /aug-cc-pVTZ

Jump to calculations not yet done
count Species Name State Conformation
1 H Hydrogen atom 1SKh
2 H- Hydrogen atom anion 2SKh
3 H+ Hydrogen atom cation  Kh
4 H2 Hydrogen diatomic 1ΣgD∞h
5 H2- hydrogen diatomic anion 2Σu+D∞h
6 H2+ Hydrogen cation 2Σg+D∞h
7 He Helium atom 1SKh
8 He Helium atom   
9 He+ Helium atom cation 2SKh
10 HeH+ Helium hydride cation 1ΣC∞v
11 He2+ helium diatomic cation 2ΣuD∞h
12 Li Lithium atom 2SKh
13 Li- Lithium atom anion 1SKh
14 Li+ Lithium atom cation 1SKh
15 Na Sodium atom 2SKh
16 Na- Sodium atom anion 1SKh
17 Na+ Sodium atom cation 1SKh
18 LiH Lithium Hydride 1ΣC∞v
19 LiH+ lithium hydride cation 2ΣC∞v
20 NaH sodium hydride 1ΣC∞v
21 NaH+ sodium hydride cation 2ΣC∞v
22 CuH Copper monohydride 1ΣC∞v
23 Be Beryllium atom 1SKh
24 Be- Beryllium atom anion 2PKh
25 Be+ Beryllium atom cation 2SKh
26 Mg Magnesium atom 1SKh
27 Mg- Magnesium atom anion 2PKh
28 Mg+ Magnesium atom cation 2SKh
29 BeH beryllium monohydride 2ΣC∞v
30 MgH magnesium monohydride 2ΣC∞v
31 TiH Titanium monohydride 4ΦC∞v
32 ZnH+ Zinc, protonated   
33 BeH2 beryllium dihydride 1ΣgD∞h
34 BeH2+ Beryllium dihydride cation 2ΣC∞v
35 BeH2+ Beryllium dihydride cation 2ΣuD∞h
36 BeH2+ Beryllium dihydride cation   
37 MgH2 magnesium dihydride 1ΣgD∞h
38 B Boron atom 2PKh
39 B Boron atom 4PKh
40 B- Boron atom anion 3PKh
41 B+ Boron atom cation 1SKh
42 Al Aluminum atom 2PKh
43 Al- Aluminum atom anion 3PKh
44 Al+ Aluminum atom cation 1SKh
45 Sc Scandium atom 2DKh
46 Sc+ Scandium cation 3DKh
47 Ga Gallium atom 2P 
48 Ga- Gallium atom anion 3POh
49 Ga+ Gallium atom cation 1S 
50 BH Boron monohydride 1ΣC∞v
51 BH Boron monohydride 3ΠC∞v
52 BH- boron monohydride anion 4ΣC∞v
53 ScH Scandium monohydride 1ΣC∞v
54 ScH+ Scandium monohydride cation 2ΣC∞v
55 GaH Gallium monohydride 1ΣC∞v
56 GaH+ Gallium monohydride cation 2ΣC∞v
57 BH2- boron dihydride anion 3B1C2v
58 BH2- boron dihydride anion 1A1C2v
59 BH2+ Boron dihydride cation 1ΣgD∞h
60 BH3 boron trihydride 1A1'D3h
61 BH3+ boron trihydride cation 2B2C2v
62 BH3+ boron trihydride cation  C2v
63 AlH3 aluminum trihydride 1A1'D3h
64 AlH3- aluminum trihydride anion  C3v
65 AlH3+ aluminum trihydride cation 2A1C2v
66 ScH3 Scandium trihydride 1A1'D3h
67 ScH3 Scandium trihydride 1A1C3v
68 GaH3 Gallium trihydride 1A1'D3h
69 BH4 borohydride 2B2C2v
70 BH4- borohydride anion 1A1Td
71 C Carbon atom 3P0Kh
72 C Carbon atom 3P1Kh
73 C- Carbon atom anion 4SKh
74 C- Carbon atom anion 2DKh
75 C+ Carbon atom cation 2PKh
76 Si Silicon atom 3PKh
77 Si Silicon atom 1SKh
78 Si- Silicon atom anion 4SKh
79 Si+ Silicon atom cation 2PKh
80 Ge Germanium atom 3PKh
81 Ge- Germanium anion 4SKh
82 Ge+ Germanium cation 2PKh
83 CH Methylidyne 2Π1/2C∞v
84 SiH Silylidyne 2ΠC∞v
85 SiH- silicon monohydride anion 3ΣC∞v
86 SiH+ silicon monohydride cation 1ΣC∞v
87 GeH germylidene 2ΠC∞v
88 GeH+ Germaniun monohyrdide cation 1ΣC∞v
89 CH2 Methylene 3B1C2v
90 CH2 Methylene 3ΣGD∞h
91 CH2 Methylene 1A1C2v
92 CH2- methylene anion 2B1C2v
93 CH2+ methylene cation 2A1C2v
94 CH2+ methylene cation 2ΠD∞h
95 SiH2 silicon dihydride 1A1C2v
96 SiH2 silicon dihydride 3B1C2v
97 GeH2 germylene 1A1C2v
98 GeH2- germylene anion 2B1C2v
99 CH3 Methyl radical 2A1D3h
100 CH3- methyl anion 1A1C3v
101 CH3+ methyl cation 1A1'D3h
102 SiH3 Silyl radical 2A1C3v
103 SiH3+ Silyl cation 1A1'D3h
104 GeH3 Germyl radical 2A1C3v
105 GeH3+ germyl cation 1A1'D3h
106 CD4 methane-d4 1A1Td
107 CH2D2 methane-d2 1A1C2v
108 CH3D methane-d 1A1C3v
109 CH4 Methane 1A1Td
110 CH4- Methane anion 2A1Td
111 CH4- Methane anion 2A1C3v
112 CH4+ Methane cation 2B1C2v
113 CH4+ Methane cation 2T2Td
114 CH4+ Methane cation 2B2D2d
115 CHD3 methane-d3 1A1C3v
116 SiH2D2 silane-d2   
117 SiH4 Silane 1A1Td
118 GeH4 Germane 1A1Td
119 SiH5+ Silane, protonated   
120 N Nitrogen atom 4SKh
121 N- Nitrogen atom anion 3SKh
122 N+ Nitrogen atom cation 3PKh
123 P Phosphorus atom 4SKh
124 P- Phosphorus atom anion 3PKh
125 P+ Phosphorus atom cation 3PKh
126 V Vanadium atom 4FKh
127 V+ Vanadium atom cation 5DKh
128 As Arsenic atomic 4SKh
129 As- Arsenic anion 3PKh
130 As+ Arsenic cation 3PKh
131 PH phosphorus monohydride 3Σ-C∞v
132 AsH Arsenic monohydride 3ΣC∞v
133 AsH Arsenic monohydride 1ΣC∞v
134 AsH+ Arsenic monohydride cation 2ΠC∞v
135 NH2 Amino radical 2B1C2v
136 NH2+ Amino cation 3B1C2v
137 NH2+ Amino cation 1A1C2v
138 AsH2 Arsenic dihydride 2A1C2v
139 AsH2+ Arsenic dihydride cation 1A1C2v
140 NH3 Ammonia 1A1C3v
141 NH3- Ammonia anion 2A1C3v
142 NH3+ ammonia cation 2A2"D3h
143 PH3 Phosphine 1A1C3v
144 PH3+ Phosphine cation 2A1C3v
145 AsH3 Arsine 1A1C3v
146 AsH3+ Arsine cation 2A1C3v
147 AsH4+ Arsonium   
148 NH4 Ammonium radical   
149 NH4+ ammonium cation 1A1Td
150 PH4 Phosphoranyl radical   
151 PH4+ phosphonium cation   
152 O Oxygen atom 3SKh
153 O- Oxygen atom anion 2PKh
154 O+ Oxygen atom cation 4SKh
155 S Sulfur atom 3PKh
156 S Sulfur atom   
157 S- Sulfur atom anion 2PKh
158 S+ Sulfur atom cation 4SKh
159 Se Selenium atom 3PKh
160 Se- Selenium atom anion 2PKh
161 Se+ Selenium atom cation 4SKh
162 OH Hydroxyl radical 2ΠC∞v
163 OH- hydroxide anion 1ΣC∞v
164 OH+ hydoxyl cation 3ΣC∞v
165 HS Mercapto radical 2ΠC∞v
166 HS- mercapto anion 1ΣC∞v
167 HS+ sulfur monohydride cation 3ΣC∞v
168 CrH+ Chromium hydride cation 5ΣC∞v
169 HSe Selenium monohydride 2ΠC∞v
170 HSe- selenium monohydride anion 1ΣC∞v
171 HSe+ selenium monohydride cation 3ΣC∞v
172 H2O Water 1A1C2v
173 H2O- water anion 2A1C2v
174 H2O- water anion 2A'Cs
175 H2O+ water cation 2B1C2v
176 HDO Water-d1 1A1C2v
177 H2S Hydrogen sulfide 1A1C2v
178 H2S- Hydrogen sulfide anion 2A'Cs
179 H2S+ Hydrogen sulfide cation 2B1C2v
180 H2Se Hydrogen selenide 1A1C2v
181 H2Se+ Hydrogen selenide cation 2B1C2v
182 H3O+ hydronium cation 1A1C3v
183 H3Se+ Hydrogen Selenide, protonated 1A1C3v
184 F Fluorine atom 2PKh
185 F- Fluorine atom anion 1SKh
186 F+ Fluorine atom cation 3SKh
187 F+ Fluorine atom cation 1DKh
188 Cl Chlorine atom 2PKh
189 Cl- Chlorine atom anion 1SKh
190 Cl+ Chlorine atom cation 3PKh
191 Cl+ Chlorine atom cation 1DKh
192 Br Bromine atom 2PKh
193 Br- Bromine atom anion 1SKh
194 Br+ Bromine atom cation 3PKh
195 DF Hydrofluoric acid-d 1ΣC∞v
196 HF Hydrogen fluoride 1ΣC∞v
197 HF- hydrogen fluoride anion 2ΣC∞v
198 HF+ hydrogen fluoride cation 2ΠC∞v
199 HCl Hydrogen chloride 1ΣC∞v
200 HCl- hydrogen chloride anion 2ΣC∞v
201 HCl+ hydrogen chloride cation 2ΠC∞v
202 HBr hydrogen bromide 1ΣC∞v
203 HBr- hydrogen bromide anion 2ΣC∞v
204 HBr+ hydrogen bromide cation 2ΠC∞v
205 H2Cl+ dihydrogen monochloride cation 1A1C2v
206 H2Br+ protonated hydrogen bromide 2A1C2v
207 Ne Neon atom 1SKh
208 Ne Neon atom   
209 Ne- Neon atom anion 2SKh
210 Ne+ Neon atom cation 2PKh
211 Ar Argon atom 1SKh
212 Ar- Argon atom anion 2SKh
213 Ar+ Argon atom cation 2PKh
214 Kr Krypton atom 1SKh
215 Kr+ Krypton cation 2PKh
216 HeLi+ Helium Lithium cation   
217 NeH neon hydrogen 2ΣC∞v
218 ArH+ Argon hydride cation 1ΣC∞v
219 KrH+ Protonated Krypton 1ΣC∞v
220 H2Ar H2 Ar dimer 1ΣC∞v
221 Li2 Lithium diatomic 1ΣgD∞v
222 NaLi lithium sodium 1ΣC∞v
223 Na2 Sodium diatomic 1ΣgD∞h
224 Na2- sodium diatomic anion 2ΣuD∞h
225 Na2+ sodium diatomic cation 2ΣgD∞h
226 LiBe Lithium Beryllium 2ΣC∞v
227 LiMg Lithium magnesium 2ΣC∞v
228 NaBe Sodium Beryllium 2ΣC∞v
229 NaMg Sodium Magnesium 2ΣC∞v
230 Be2 Beryllium diatomic 1ΣgD∞h
231 Be2 Beryllium diatomic 3ΠgD∞h
232 BeMg Beryllium Magnesium 1ΣC∞v
233 Mg2 Magnesium diatomic 1ΣgD∞h
234 LiB Lithium boride 3ΠC∞v
235 LiAl Lithium Aluminum   
236 NaAl Sodium aluminum 1ΣC∞v
237 BeB Beryllium monoboride 2ΠC∞v
238 B2 Boron diatomic 3ΣgD∞h
239 B2 Boron diatomic 1ΣgD∞h
240 B2 Boron diatomic 5ΣuD∞h
241 B2+ Boron diatomic cation 2ΠD∞h
242 BAl Boron Aluminum 3ΣC∞v
243 Al2 Aluminum diatomic 3ΣgD∞h
244 BGa Boron Gallium 3ΣC∞v
245 AlGa Aluminum Gallium 3ΣC∞v
246 AlGa Aluminum Gallium 1ΣC∞v
247 Ga2 Gallium diatomic 3Piu 
248 HBBH Diborane(2) 3ΣGD∞h
249 LiBH4 Lithium borohydride 1A1C3v
250 B2H4 Diborane(4) D2d 1A1D2d
251 HBHHBH Diborane(4) C2V 1A1C2v
252 B2H6 Diborane 1AgD2h
253 B2H6+ Diborane cation   
254 Al2H6 dialane 1AGD2h
255 Ga2H6 digallane 1AGD2h
256 LiC Lithium Carbide 4ΣC∞v
257 BeC Beryllium Carbide 3Σ-C∞v
258 BeC Beryllium Carbide   
259 BC boron monocarbide 4Σ-C∞v
260 AlC Aluminum carbide 4ΣC∞v
261 BSi Boron silicide 4ΣC∞v
262 BSi Boron silicide 2ΣC∞v
263 C2 Carbon diatomic 1Σg+D∞h
264 C2 Carbon diatomic 3Σg- 
265 C2+ carbon diatomic cation 4ΣgD∞h
266 SiC silicon monocarbide 3ΣC∞v
267 SiC silicon monocarbide 1ΣC∞v
268 GeC Germanium monocarbide   
269 SiGe Silicon Germanium   
270 Ge2 Germanium diatomic 3ΣgD∞h
271 Ge2 Germanium diatomic 1ΣGD∞h
272 C2H Ethynyl radical 2ΣC∞v
273 C2H- Ethynyl anion 1ΣC∞v
274 C2H2 Acetylene 1ΣgD∞h
275 C2H2+ acetylene cation 2ΠuD∞h
276 C2H2+ acetylene cation   
277 CCH2 vinylidene 3B2C2v
278 H2CC- vinylidene anion   
279 HCCH- acetylene anion   
280 HCCH- acetylene anion   
281 Si2H2 disilyne   
282 Si2H2 disilyne   
283 Si2H2 disilyne   
284 Si2H2 disilyne   
285 CH3Li methyl lithium 1A1C3v
286 CH2BH methyleneborane 1A1C2v
287 C2H3 vinyl 2A'Cs
288 C2H3- vinyl anion 1A'Cs
289 C2H3+ vinyl cation 1A1C2V bridging H
290 C2H3+ vinyl cation 1A1C2V HCCH2
291 C2H4 Ethylene 1AgD2h
292 C2H4- Ethylene anion 2AgC2h
293 C2H4+ Ethylene cation 2B3D2
294 Si2H4 Disilene   
295 Si2H4 Disilene   
296 Si2H4 Disilene   
297 CH3BH2 methylborane 1A'Cs
298 C2H5 Ethyl radical 2A'Cs
299 C2H5- Ethyl anion 1A'Cs
300 C2H6 Ethane 1A1gD3d
301 C2H6 Ethane 1A1'D3h
302 C2H6+ ethane cation 2BgC2h
303 Si2H6 disilane 1EuD3d
304 GeH3CH3 methyl germane 1A1C3v
305 C2H7+ Ethane, protonated 1AC2
306 LiN Lithium Nitride 3ΣC∞v
307 LiN+ Lithium Nitride cation 4ΣC∞v
308 LiP Lithium monophosphide   
309 LiP Lithium monophosphide   
310 BeN Beryllium mononitride 4ΣC∞v
311 BeN Beryllium mononitride 2ΠC∞v
312 BeN+ Beryllium mononitride cation 3ΣC∞v
313 BeN+ Beryllium mononitride cation 1ΣC∞v
314 MgN Magnesium Nitride   
315 MgN Magnesium Nitride   
316 BN- boron nitride anion 2ΣC∞v
317 BP Boron monophosphide 3ΠC∞v
318 BP Boron monophosphide 1ΣC∞v
319 AlP Aluminum monophosphide 3ΣC∞v
320 AlP Aluminum monophosphide 3ΠC∞v
321 AlP Aluminum monophosphide 1ΣC∞v
322 GaN Gallium mononitride 3ΠC∞v
323 GaN Gallium mononitride 1ΣC∞v
324 GaP Gallium monophosphide 3ΣC∞v
325 GaP Gallium monophosphide 1ΣC∞v
326 GaAs Gallium arsenide 3Π 
327 GaAs Gallium arsenide 1Σ 
328 BN boron nitride 3ΠC∞v
329 BN boron nitride 1ΣC∞v
330 AlN Aluminum nitride 3ΠiC∞v
331 CN Cyano radical 2ΣC∞v
332 CN- cyanide anion 1ΣC∞v
333 SiP Silicon monophosphide 2ΠC∞v
334 N2 Nitrogen diatomic 1ΣgD∞h
335 N2 Nitrogen diatomic   
336 N2- nitrogen diatomic anion 2ΠgD∞h
337 N2+ diatomic nitrogen cation 2ΣgD∞h
338 PN Phosphorus mononitride 1ΣC∞v
339 P2 Phosphorus diatomic 1ΣgD∞h
340 AsN Arsenic mononitride 1ΣC∞v
341 AsP Arsenic monophosphide 1ΣC∞v
342 As2 Arsenic diatomic 1ΣgD∞h
343 HCN Hydrogen cyanide 1ΣC∞v
344 HCN+ hydrogen cyanide cation 2ΠC∞v
345 HNC+ hydrogen isocyanide cation   
346 HCP+ Phosphaethyne cation   
347 NNH+ Dinitrogen monohydride cation 1ΣC∞v
348 LiNH2 lithium amide   
349 HBNH Boranimine 1ΣC∞v
350 CNH2 Aminomethylidyne radical 2B2C2v
351 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
352 H2CN Dihydrogen cyanide radical 2B2C2v
353 HCNH methyleneazane 2A'CS cis
354 HCNH methyleneazane 2A'CS trans
355 HCNH+ N-protonated HCN 1ΣC∞v
356 H2NN Isodiazene   
357 N2H2 (E)-diazene 1AgC2h
358 N2H2 (Z)-Diazene 1A1C2v
359 N2H2+ trans-diazene cation 2AGC2h
360 CH2NH Methanimine 1A'Cs
361 CH2NH+ Methanimine cation   
362 CHNH2 aminomethylene   
363 CHNH2+ Aminocarbene cation   
364 CH2PH Phosphaethene 1A'Cs
365 BH2NH2 Boranamine   
366 CH2NH2+ methyleneamine cation 1A1C2v
367 N2H4 Hydrazine 1AC2
368 N2H4+ hydrazine cation 2AGC2h
369 CH3NH2 methyl amine 1A'Cs
370 CH3NH2+ methyl amine cation 2A'Cs
371 SiH3NH2 Silane, amino   
372 N2H5+ protonated hydrazine 1A'Cs
373 BH3PH3 borane phosphine   
374 BH3NH3 borane ammonia 1A1C3v
375 CH3NH3 methyl ammonium radical 2A1C3v
376 CH3PH3+ methyl phosphine, protonated 1A1C3v
377 NH3NH3 Ammonia Dimer 1AgC2h
378 NH3NH3 Ammonia Dimer 1A'Cs
379 N2H7+ ammonia ammonium dimer   
380 LiO lithium oxide 2ΣC∞v
381 LiS Lithium monosulfide 2ΠC∞v
382 LiS+ Lithium sulfide cation 3ΣC∞v
383 NaO sodium monoxide 2ΣC∞v
384 NaS Sodium sulfide 2ΠC∞v
385 LiSe Lithium monoselenide   
386 BeO beryllium oxide 1ΣC∞v
387 BeO+ Beryllium monoxide cation 2ΠC∞v
388 ZnS Zinc sulfide 1Σ+C∞v
389 BO boron monoxide 2ΣC∞v
390 ScO Scandium monoxide 2ΣC∞v
391 GaO Gallium monoxide 2ΣC∞v
392 GaS Gallium monosulfide   
393 CO Carbon monoxide 1ΣC∞v
394 CO Carbon monoxide 3ΠC∞v
395 CO- carbon monoxide anion 2ΠC∞v
396 CO+ carbon monoxide cation 2ΣC∞v
397 SiO Silicon monoxide 1ΣC∞v
398 SiS silicon monosulfide 1ΣC∞v
399 TiO Titanium monoxide 3ΔC∞v
400 CSe Carbon monoselenide 1ΣC∞v
401 GeO Germanium monoxide 1ΣC∞v
402 GeO+ Germanium monoxide cation 2ΣC∞v
403 GeS Germanium monosulfide 1ΣC∞v
404 SiSe Silicon Monoselenide   
405 SiSe+ Silicon Monoselenide cation   
406 GeSe Germanium monoselenide   
407 NO Nitric oxide 2ΠC∞v
408 NO- nitric oxide anion 3ΣC∞v
409 NS Mononitrogen monosulfide 2ΠC∞v
410 NS- nitrogen sulfide anion 3ΣC∞v
411 PO Phosphorus monoxide 2ΠC∞v
412 PS phosphorus sulfide 2ΣC∞v
413 VO Vanadium monoxide 4Σ- 
414 AsO Arsenic monoxide 2ΠC∞v
415 NSe Nitrogen monoselenide 2ΠC∞v
416 AsS Arsenic monosulfide 2ΠC∞v
417 PSe Phosphorus monoselenide 2ΠC∞v
418 AsSe Arsenic monoselenide 2ΠC∞v
419 O2 Oxygen diatomic 3ΣgD∞h
420 O2 Oxygen diatomic 1ΔgD∞h
421 O2- oxygen diatomic anion 2ΠD∞h
422 O2-- dioxygen dianion   
423 O2+ diatomic oxygen cation 2ΠgD∞h
424 SO Sulfur monoxide 3ΣC∞v
425 SO Sulfur monoxide 1ΣC∞v
426 SO+ sulfur monoxide cation 2ΠC∞v
427 S2 Sulfur diatomic 3ΣgD∞h
428 SeO Selenium monoxide 3ΣC∞v
429 Se2 Selenium diatomic 3ΣgD∞h
430 LiOH lithium hydroxide 1ΣC∞v
431 BeOH beryllium monohydroxide 2A'Cs
432 BeOH beryllium monohydroxide 2ΣC∞v
433 HBO Boron hydride oxide 1ΣC∞v
434 HBS hydrogen boron sulfide 1ΣC∞v
435 COH Hydroxymethylidyne   
436 COH+ Carbon Monoxide, protonated 1ΣC∞v
437 HCO Formyl radical 2A'Cs
438 HCO- formyl anion 1A'Cs
439 HCO+ Formyl cation 1ΣC∞v
440 HNO Nitrosyl hydride 1A'Cs
441 HNO+ Nitrosyl hydride cation 2A'Cs
442 NOH Hydroxyimidogen 3A"Cs
443 NOH+ O-protonated nitric oxide 2A'Cs
444 HNS Sulfur imide 1A'Cs
445 HNS- Sulfur imide anion 2ACs
446 HO2 Hydroperoxy radical 2A"Cs
447 HO2+ Hydroperoxy cation 3A"Cs
448 HSO+ Sulfur Monoxide, S-protonated   
449 SOH Sulfur Hydroxide   
450 SOH+ Sulfur Monoxide, protonated   
451 HS2 Thiosulfeno radical 2A"Cs
452 H2CO Formaldehyde 1A1C2v
453 H2CO- formaldehyde anion 2A'Cs
454 H2CO- formaldehyde anion   
455 H2CO+ formaldehyde cation 2B2C2v
456 HOCH hydroxycarbene 1A'CS trans
457 HOCH hydroxycarbene 1A'CS cis
458 H2CS Thioformaldehyde 1A1C2v
459 H2CS- thioformaldehyde anion   
460 H2CS- thioformaldehyde anion   
461 H2CS+ thioformaldehyde cation 2B2C2v
462 H2CSe Selenoformaldehyde   
463 H2NO nitroxide 2B1C2v
464 H2NO nitroxide 2A'Cs
465 H2O2 Hydrogen peroxide 1AC2
466 H2O2 Hydrogen peroxide 1AgC2h
467 H2O2+ Hydrogen peroxide cation 2BgC2h
468 H2O2+ Hydrogen peroxide cation 2A1C2v
469 H2OO water oxide   
470 HOSH hydrogen thioperoxide   
471 H2S2 Disulfane 1AC2
472 H2S2+ hydrogen disulfide cation 2BgC2h
473 H2Se2 hydrogen diselenide   
474 CH2OH Hydroxymethyl radical 2AC1
475 CH2OH+ hydroxymethyl cation 1A'Cs
476 CH3O- methoxy anion 1A1C3v
477 CH3O+ Methoxy cation 3A1C3v
478 H2CSH+ Thioformaldehyde, protonated 1A'Cs
479 NH2OH hydroxylamine 1A'Cs
480 NH2OH+ Hydroxylamine cation   
481 NH3O Ammonia Oxide 1A1C3v
482 H2POH Phosphinous acid 1A1'CS trans
483 H2POH Phosphinous acid 1A1'CS cis
484 H3PO Phosphine oxide 1A1C3v
485 NH2SH Thiohydroxylamine   
486 NH2SH Thiohydroxylamine   
487 NH3S sulfidoazane   
488 H3O2+ hydrogen peroxide, protonated 1A'Cs
489 CH3OH Methyl alcohol 1A'Cs
490 CH3OH- Methyl alcohol anion 2A'Cs
491 CH3OH- Methyl alcohol anion 2A'CS eclipsed
492 CH3OH+ Methyl alcohol cation 2A"Cs
493 CH3OH+ Methyl alcohol cation 2AC1
494 CH3SH Methanethiol 1A'Cs
495 CH3SH+ Methanethiol cation 2A"Cs
496 SiH3OH silanol   
497 NH2OH2+ protonated hydroxylamine   
498 NH3OH+ N-protonated hydroxylamine   
499 H2OH2O water dimer 1A'Cs
500 CH3OH2+ Methanol, protonated 1A'Cs
501 CH3SH2+ protonated methylsulfide 1A'Cs
502 H5O2+ Dihydroxonium ion 1AC2
503 LiF lithium fluoride 1ΣC∞v
504 LiCl lithium chloride 1ΣC∞v
505 NaF sodium fluoride 1ΣC∞v
506 NaF+ sodium fluoride cation 2ΣC∞v
507 NaCl Sodium Chloride 1ΣC∞v
508 LiBr Lithium Bromide 1ΣC∞v
509 LiF+ lithium fluoride cation 2ΠC∞v
510 BeF- Beryllium monofluoride anion 1ΣC∞v
511 BeCl beryllium monochloride 2ΣC∞v
512 MgF+ magnesium fluoride cation 1ΣC∞v
513 TiCl Titanium Monochloride 4ΣC∞v
514 ZnF Zinc monofluoride 2ΣC∞v
515 BeCl+ beryllium monochloride cation 1ΣC∞v
516 BF Boron monofluoride 1ΣC∞v
517 AlF Aluminum monofluoride 1Σ+C∞v
518 AlCl Aluminum monochloride 1ΣC∞v
519 ScF Scandium monofluoride 1ΣC∞v
520 BBr Boron monobromide 1ΣC∞v
521 GaF Gallium monofluoride 1ΣC∞v
522 GaF+ Gallium monofluoride cation 2ΣC∞v
523 AlBr Aluminum monobromide   
524 GaCl Gallium monochloride 1ΣGC∞v
525 GaCl+ Gallium monochloride cation 2ΣC∞v
526 GaBr Gallium monobromide   
527 CF Fluoromethylidyne 2ΠC∞v
528 SiF silicon monofluoride 2ΠC∞v
529 SiF- silicon monofluoride anion 3ΣC∞v
530 SiF+ silicon monofluoride cation 1ΣC∞v
531 SiCl Clorosilylidyne 2ΠC∞v
532 CBr Carbon monobromide 2ΠC∞v
533 GeF Germanium monofluoride 2ΠC∞v
534 GeF+ Germanium monofluoride cation 1ΣC∞v
535 GeCl Germanium monochloride 2ΠC∞v
536 GeCl+ Germanium monochloride cation   
537 SiBr Silicon monobromide 2ΠC∞v
538 SiBr+ Silicon monobromide cation   
539 NF nitrogen fluoride 3ΣC∞v
540 NCl nitrogen monochloride 3ΣC∞v
541 AsF Arsenic monofluoride 3ΣC∞v
542 AsF Arsenic monofluoride 1ΔC∞v
543 NBr nitrogen monobromide 3Σ-C∞v
544 AsCl Arsenic monochloride 3ΣC∞v
545 PBr Phosphorus monobromide   
546 FO Oxygen monofluoride 2ΠC∞v
547 ClO Monochlorine monoxide 2ΠC∞v
548 ClO+ chlorine monoxide cation 3ΣC∞v
549 SF Monosulfur monofluoride 2ΠC∞v
550 SF+ sulfur monofluoride cation 3ΣC∞v
551 SCl sulfur monochloride 2ΠC∞v
552 SCl+ sulfur monochloride cation 3ΣgC∞v
553 BrO Bromine monoxide 2ΠC∞v
554 BrO- Bromine monoxide anion 1ΣC∞v
555 BrO+ Bromine monoxide cation   
556 SeF Selenium monofluoride 2ΠC∞v
557 SBr Sulfur monobromide radical   
558 SBr+ Sulfur monobromide cation   
559 SeCl Selenium monochloride 2ΠC∞v
560 SeBr Selenium monobromide   
561 BrCl Bromine monochloride 1ΣC∞v
562 F2 Fluorine diatomic 1ΣgD∞h
563 F2- flourine diatomic anion 2ΣuD∞h
564 F2+ flourine diatomic cation 2ΠgD∞h
565 ClF Chlorine monofluoride 1Σ+C∞v
566 ClF+ clorine monofluoride cation 2ΠC∞v
567 Cl2 Chlorine diatomic 1ΣgD∞h
568 Cl2- chlorine diatomic anion 2ΣuD∞h
569 Cl2+ chlorine diatomic cation 2ΠgD∞h
570 BrF Bromine monofluoride 1ΣC∞v
571 Br2 Bromine diatomic 1ΣgD∞h
572 Br2- bromine diatomic anion 2ΣuD∞h
573 Br2+ bromine diatomic cation 2ΠgD∞h
574 HCF Fluoromethylene 1A'Cs
575 HCF Fluoromethylene 3A"Cs
576 HCCl Chloromethylene 1A'Cs
577 HCCl Chloromethylene 3A"Cs
578 HSiF fluorosilylene   
579 HSiCl Chlorosilylene   
580 HSiBr monobromosilylene   
581 CHBr bromomethylene 1A'Cs
582 CHBr bromomethylene 3A"Cs
583 HOF Hypofluorous acid 1A'Cs
584 HOCl hypochlorous acid 1A'Cs
585 HOCl+ hypochlorous acid cation   
586 HOBr Hypobromous acid 1A'Cs
587 HOBr+ Hypobromous acid cation 2A"Cs
588 F2H+ Fluorine, protonated 1A'Cs
589 FHF- Hydrogen difluoride anion 1ΣgD∞h
590 ClFH+ Chlorine fluoride, F-protonated   
591 FClH+ Chlorine fluoride, Cl-protonated   
592 Cl2H+ Chlorine, protonated 1A'Cs
593 CH2Br bromomethyl radical 2A'Cs
594 CH2Br bromomethyl radical   
595 CH2F fluoromethyl radical 2ACs
596 CH2F+ fluoromethyl cation   
597 CH2Cl+ chloromethyl cation   
598 CH2Cl chloromethyl radical 2A'Cs
599 CH2Cl chloromethyl radical 2B1C2v
600 NH2Cl chloramine 1A'Cs
601 CH3F+ methyl fluoride cation   
602 CD3F methylfluoride-d3 1A1C3v
603 CH3F Methyl fluoride 1A1C3v
604 CD3Cl methyl chloride d3 1A1C3v
605 CH3Cl Methyl chloride 1A1C3v
606 CH3Cl+ Methyl chloride cation   
607 SiH3F monofluorosilane 1A1C3v
608 SiH3Cl chlorosilane 1A1C1
609 CH3Br methyl bromide 1A1C3v
610 GeH3F monofluorogermane   
611 GeH3Cl monochlorogermane   
612 SiH3Br bromosilane 1A1C3v
613 NH3Cl+ protonated monochloroammonia   
614 CH3ClH+ methyl chloride, protonated   
615 NH4Cl Ammonium chloride   
616 LiNe+ Lithium Neon cation   
617 Ne2 Neon diatomic 1ΣgD∞h
618 Ne2+ Neon diatomic cation 2ΣuD∞h
619 Ar2 Argon diatomic 1SgD∞h
620 Ar2+ Argon diatomic cation 2ΣuD∞h
621 Li3 Lithium trimer 2B2C2v
622 Li3+ Lithium trimer cation 1A1'D3h
623 C3 carbon trimer 1ΣgD∞h
624 C3 carbon trimer 1A1C2v
625 SiC2 Silicon dicarbide   
626 C3H3 cyclopropenyl radical 2A'Cs
627 C3H4 cyclopropene 1A1C2v
628 CH2CCH2 allene 1A1D2d
629 CH3CCH propyne 1A'C3v
630 C3H5 Allyl radical 2A2C2v
631 C3H5 Allyl radical 2A"Cs
632 C3H5+ Allyl cation 1A1C2v
633 CH3CHCH 1-propenyl radical 2A'Cs
634 C3H6 Cyclopropane 1A1'D3h
635 CH2CHCH3 Propene 1A'Cs
636 C3H7 n-Propyl radical 2A"C1
637 C3H7+ cyclopropane, protonated   
638 CH3CHCH3 Isopropyl radical 2AC2
639 CH3CHCH3+ Isopropyl cation 1AC2
640 C3H8 Propane 1A1C2v
641 Si3H8 trisilane   
642 LiCN lithium cyanide 1ΣC*V LiCN
643 LiCN lithium cyanide 1A'Cs
644 LiCN lithium cyanide 1ΣC*V LiNC
645 NaCN Sodium Cyanide 1ΣC∞v
646 NaCN Sodium Cyanide 1ACs
647 NaCN Sodium Cyanide 1ΣC∞v
648 ZnCN Zinc monocyanide 2ΣC∞v
649 ZnNC Zinc isocyanide 2ΣC∞v
650 AlCN Aluminum monocyanide   
651 AlNC Aluminum isocyanide   
652 CN2 3H-Diazirin-3-ylidene 1A1C2v
653 CNN Diazocarbene   
654 NCN Cyanoimidogen 3ΣgD∞h
655 NCN Cyanoimidogen 1ΣgD∞h
656 N3 azide radical 2ΠgD∞h
657 N3- azide anion 1ΣGD∞h
658 N3+ azide cation 3ΣgD∞h
659 N3+ azide cation 3ΣC∞v
660 HCCN cyanomethylene 3A"Cs
661 HCCN cyanomethylene 3ΣC∞v
662 HCCN cyanomethylene   
663 HN3 hydrogen azide 1A'Cs
664 HN3+ Hydrazoic acid cation   
665 HNCNH diiminomethane 1AC2
666 CH2N2 diazirine 1A1C2v
667 NH2CN cyanamide 1A1C2v
668 HNNNH+ 1,2-Triazadienium   
669 NH2NN+ hydrazoic acid, protonated   
670 CH3CN Acetonitrile 1A1C3v
671 CH3CN- acetonitrile anion 2EC3v
672 CH3CN- acetonitrile anion 2A'Cs
673 CH3CN+ Acetonitrile cation 2A"Cs
674 CHNCH2 2H-Azirine   
675 CHNHCH 1H-Azirine   
676 H2CCNH Ethenimine   
677 H2CNCH methyleneaminomethylene   
678 HCCNH2 Ethynamine   
679 HCNCH2+ 2H-Azirine cation   
680 HNCNH2+ diiminomethane, protonated 1A'Cs
681 NCNH3+ Cyanamide, protonated 1A1C3v
682 NH2CNH+ cyanamide, cn protonated   
683 NH3CN+ cyanamide, amine protonated   
684 CH2CHNH vinylazine 2A"CS cis
685 CH2CHNH vinylazine 2A"CS trans
686 CH3CHN methylmethaniminyl radical 2A'Cs
687 CH3CHNH ethanimine 1A'CS NH down
688 C2H6N+ aziridine, protonated 1A1C2v
689 NH2CH2NH2 diaminomethane 1A1C2v
690 CH3CH2NH2 Ethylamine   
691 CH3PHCH3 dimethylphosphine 1A'Cs
692 (CH3)2NH2+ dimethylammonium cation 1A1C2v
693 CH3CH2NH3+ ethylamine, protonated 1A'Cs
694 Li2O dilithium oxide 1ΣgD∞h
695 Li2O+ dilithium oxide cation 2ΠD∞h
696 Li2S dilithium sulfide 1ΣGD∞h
697 Li2S dilithium sulfide 1A1C2v
698 Na2O disodium monoxide 1ΣgLinear
699 Na2S Sodium sulfide   
700 Na2S Sodium sulfide   
701 LiO2 Lithium dioxide   
702 NaO2 Sodium superoxide   
703 CCO Dicarbon monoxide 3ΣC∞v
704 CCO Dicarbon monoxide 1ΠC∞v
705 NCO isocyanato radical 2ΠC∞v
706 BO2- Boron dioxide anion 1ΣgD∞h
707 BO2+ Boron dioxide cation 3ΣgD∞h
708 N2O Nitrous oxide 1ΣC∞v
709 N2O- Nitrous oxide anion 2A'Cs
710 NNS Nitrogen sulfide 1ΣC∞v
711 PPO Phosphorus oxide phosphide 1ΣC∞v
712 CO2 Carbon dioxide 1ΣgD∞h
713 CO2- Carbon dioxide anion 2A1C2v
714 CO2+ Carbon dioxide cation 2ΠC∞v
715 OCS Carbonyl sulfide 1ΣC∞v
716 CS2 Carbon disulfide 1ΣgD∞h
717 CS2- Carbon disulfide anion 2A1C2v
718 TiO2 Titanium dioxide 1A1C2v
719 SiS2 Silicon disulfide 1ΣGD∞h
720 GeO2 Germanium dioxide 1ΣgD∞h
721 OCSe Carbonyl selenide 1ΣC∞v
722 SCSe Carbon sulfide selenide   
723 GeS2 Germanium disulfide 1ΣGD∞h
724 CSe2 Carbon diselenide 1A1D∞h
725 NO2 Nitrogen dioxide 2A1C2v
726 NO2+ Nitrogen dioxide cation 1ΣGD∞h
727 NSO sulfinyl amidogen   
728 SNO Nitrogen oxide sulfide   
729 AsO2 Aresenic dioxide 2A1C2v
730 O3 Ozone 1A1Cs
731 SO2 Sulfur dioxide 1A1C2v
732 SSO Disulfur monoxide 1A'Cs
733 S3 Sulfur trimer 1A1C2v
734 S3 Sulfur trimer   
735 S3- Sulfur trimer anion 2B1C2v
736 S3+ Sulfur trimer cation 2B2C2v
737 SeO2 Selenium dioxide 1A1C2v
738 SeO2+ Selenium dioxide cation 2A1C2v
739 HCCO ketenyl radical 2ΠC∞v
740 HCCO ketenyl radical 2A"Cs
741 HCNO fulminic acid 1ΣC∞v
742 HCNO fulminic acid 1A'Cs
743 HNCS Isothiocyanic acid   
744 HSCN thiocyanic acid 1A'Cs
745 HNNO+ Nitrous oxide, N-protonated 1A'Cs
746 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
747 HCOO formate neutral radical 2A'Cs
748 HOCO Hydrocarboxyl radical 1A'cis
749 HOCO Hydrocarboxyl radical 1A'trans
750 O3H+ protonated ozone 1A'Cs
751 O3H+ protonated ozone   
752 SO2H+ protonated sulfur dioxide 1A'Cs
753 C2H2O Oxirene 1A1C2v
754 CH2CO Ketene 1A1C2v
755 CH2CS Thioketene   
756 Be(OH)2 Beryllium hydroxide   
757 Mg(OH)2 Magnesium dihydroxide 1AC2
758 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
759 NH2NO Nitrosamide 1AC1
760 H2COO Dioxymethyl radical 2A'Cs
761 H2COO+ dioxymethyl cation 2A'Cs
762 HCOOH Formic acid 1A'Cs
763 HCOOH Formic acid   
764 H2O3 Hydrogen trioxide 1AC2
765 HSSSH trisulfane 1AC2
766 HSSSH trisulfane 1A'Cs
767 NaOCH3 Sodium methoxide 1A1C3v
768 CH2BOH hydroxy(methylene)borane 1A'Cs
769 BH3CO Borane carbonyl 1A1C3v
770 CH3BO Borane, methyloxo- 1A1C3v
771 CH2COH+ ketene, protonated   
772 CH2NOH formaldoxime 1A'Cs
773 CH3NO nitrosomethane 1A'Cs
774 CHONH2 formamide 1A'Planar
775 CHONH2 formamide 1ANon-Planar
776 CNOH3 1,2-oxaziridine 1AC1
777 HOCHNH hydroxymethylimine 1A'CS H all up
778 HOCHNH hydroxymethylimine 1A'CS OH down
779 HOCHNH hydroxymethylimine 1A'CS CH up
780 CHSNH2 thioformamide   
781 NHCHSH Methanimidothioic acid   
782 CH2OOH CH2OOH radical 2AC1
783 C2H4O Ethylene oxide 1A1C2v
784 C2H4O+ ethylene oxide cation   
785 CH3CHO Acetaldehyde 1A'Cs
786 CH3CHO+ acetaldehyde cation   
787 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
788 C2H4S Thiirane 1A1C2v
789 CH2CHSH Ethenethiol   
790 CH3CHS Thioacetaldehyde 1A'C1
791 H2CONH2+ protonated formamide 1A'Cs
792 NH2CHOH+ Formamide, O-protonated   
793 CH2(OH)2 methanediol 1AC2
794 CH3SSH Hydrogen methyl disulfide   
795 HSCH2SH Methanedithiol   
796 C2H4OH+ ethylene oxide, protonated 1A'Cs
797 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
798 CH3CH2O Ethoxy radical 2A'Cs
799 CH3CHOH 1-hydroxy-ethyl radical 2AC1
800 CH3CHOH+ acetaldehyde, protonated 1A'Cs
801 NH2CH2OH aminomethanol   
802 CH3CH2SH ethanethiol 1A'Cs
803 CH3CH2SH ethanethiol 1AC1
804 CH3SCH3 Dimethyl sulfide 1A1C2v
805 CH3SCH3+ dimethyl sulfide cation   
806 CH3SeCH3 dimethylselenide 1A1C2v
807 CuF2 Copper difluoride 2ΠgD∞h
808 CNF iso cyanogen fluoride 1ΣC∞v
809 BrCN Cyanogen bromide 1ΣC∞v
810 FBO Boron monofluoride monoxide   
811 BeF2 Beryllium fluoride 1ΣgD∞h
812 MgF2 Magnesium fluoride 1ΣgD∞h
813 BeCl2 Beryllium chloride 1ΣgD∞h
814 BeBr2 Beryllium bromide   
815 FCO Carbonyl fluoride 2A'Cs
816 FCO+ Carbonyl fluoride cation 1ΣC∞v
817 ClCO carbonyl monochloride 2A'Cs
818 BF2 Boron difluoride radical 2A1C2v
819 FNO Nitrosyl fluoride 1A'Cs
820 ClNO Nitrosyl chloride 1A'Cs
821 FNS Thionitrosyl fluoride 1A'Cs
822 FSN Thiazyl fluoride 1A'Cs
823 OPCl Phosphorus oxychloride   
824 BrNO Nitrosyl bromide 1A'Cs
825 CF2 Difluoromethylene 1A1D∞h
826 CF2 Difluoromethylene 3B1C2v
827 CFCl chlorofluoromethylene 1A'Cs
828 SiF2 Silicon difluoride 1A1C2v
829 SiF2 Silicon difluoride 3B1C2v
830 SiF2+ Silicon difluoride cation 2A1C2v
831 CCl2- dichloromethylene anion 2B1C2v
832 GeF2 Germanium difluoride 1A1C2v
833 GeCl2 Germanium dichloride 1A1C2v
834 CBr2 dibromomethylene 1A1C2v
835 CBr2 dibromomethylene 3B1C2v
836 FOO+ Fluorine dioxide cation   
837 OClO Chlorine dioxide 2B1D∞h
838 OClO- Chlorine dioxide anion 1A'Cs
839 ClSO Sulfur chloride oxide 2A"Cs
840 BrOO Bromine dioxide   
841 OBrO Bromine dioxide radical 2B1C2v
842 PF2 Phosphorus difluoride   
843 PF2+ Phosphorus difluoride cation   
844 FClO chlorosyl fluoride 1A'Cs
845 ClOF Chlorine hypofluorite 1A'Cs
846 SF2 sulfur difluoride 1A1C2v
847 SF2- sulfur difluoride anion 2A'Cs
848 SF2- sulfur difluoride anion 2ΠD∞h
849 SCl2 Sulfur dichloride 1A1C2v
850 SeF2 Selenium difluoride   
851 BrOCl Bromine hypochlorite 1A'Cs
852 SeCl2 Selenium Dichloride   
853 SBr2 Sulfur dibromide   
854 SeBr2 Selenium dibromide   
855 BrOBr Bromine oxide 1A1C2v
856 F3- trifluoride anion 1ΣgD∞h
857 Cl3- trichloride anion 1ΣgD∞h
858 Br3- tribromide anion   
859 SFCl Sulfur chloride fluoride   
860 HCCF Fluoroacetylene 1ΣC∞v
861 HCCCl Chloroacetylene 1ΣC∞v
862 HCCBr bromoacetylene 1ΣC∞v
863 HFCO+ formyl fluoride cation 2A'Cs
864 COHCl Formyl chloride 1A'Cs
865 COHBr Formyl bromide 1A'Cs
866 CHCl2 dichloromethyl radical 2B1C2v
867 CHCl2 dichloromethyl radical 2A'Cs
868 CHF2 difluoromethyl radical 2ACs
869 CHF2+ difluoromethyl cation   
870 CHFCl Chlorofluoromethyl radical   
871 CHFCl+ Chlorofluoromethyl cation   
872 CHCl2+ dichloromethyl cation   
873 CHBr2 dibromomethyl radical   
874 HOClO Chlorous acid 1AC1
875 NHF2 difluoramine   
876 NHCl2 dichloroamine   
877 CH2F2 Methane, difluoro- 1A1C2v
878 SiH2F2 difluorosilane   
879 CH2Cl2 Methylene chloride 1A1C2v
880 CH2BrF Methane, bromofluoro- 1A'Cs
881 CH2BrCl Methane, bromochloro- 1A'Cs
882 CH2Br2 dibromomethane 1A1C2v
883 SiH2Cl2 dichlorosilane 1A1C2v
884 CH3MgBr Methyl Magnesium Bromide   
885 CH2CHF Ethene, fluoro- 1A'Cs
886 CH2FOH fluoromethanol   
887 CH2CH2Cl 2-chloroethyl radical 2A'Cs
888 CHClCH3 1-chloroethyl radical 2AC1
889 C2H5Br Ethyl bromide 1A'Cs
890 KrF2 Krypton difluoride 1ΣGD∞h
891 B4H10 Tetraborane(10) 1A1C2v
892 C4 Carbon tetramer 3ΣgD∞h
893 C4 Carbon tetramer   
894 C4H2 Diacetylene 1ΣgD∞h
895 C4H2+ diacetlyene cation 2ΠgD∞h
896 C4H4 cyclobutadiene 1AgD2h
897 C4H4 Tetrahedrane   
898 CH2CHCHCH2 1,3-Butadiene 1AC2
899 CHCCH2CH3 1-Butyne 1A'Cs
900 C4H8 methylcyclopropane 1A'Cs
901 CH2CHCH2CH3 1-Butene 1AC1
902 CH3CH2CH2CH3 Butane 1AgAnti
903 CH3CH2CH2CH3 Butane 1AGauche
904 Li3N trilithium nitride 1A'D3h
905 Li3N trilithium nitride 1A1C3v
906 C2N2 Cyanogen 1ΣgD∞h
907 As4 Arsenic tetramer 1A1Td
908 HCCCN+ Cyanoacetylene cation 2ΠC∞v
909 H2CNCN cyanamide, methylene   
910 HNCCNH Ethenediimine   
911 C3H3N+ acrylonitrile cation 2A"Cs
912 CH3N3 methyl azide 1A'Cs
913 NH2CCNH2 Diaminoacetylene 1AC2
914 NH2CH2CN Aminoacetonitrile 1A'Cs
915 CH3NHN2+ methyl azide, protonated 1AC1
916 C2H5CN ethyl cyanide 1A'Cs
917 CH5N3 Guanidine 1AC1
918 C4H6 Bicyclo[1.1.0]butane 1A1C2v
919 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
920 H2NCHCHNH2 diaminoethylene   
921 CH6N3+ guanidinium 1A1'D3h
922 CH6N3+ guanidinium 1A1D3
923 CH7N3 triaminomethane   
924 C4H8 cyclobutane 1A1D2d
925 NH2CH2CH2CH3 1-Propanamine 1A'Cs
926 P(CH3)3 trimethylphosphine 1A1C3v
927 N(SiH3)3 trisilylamine   
928 (CH3)3NH+ protonated trimethyl amine   
929 C3O Tricarbon monoxide 1ΣC∞v
930 ONNO NO dimer 1Agtrans C2H
931 ONNO NO dimer 1A1cis C2V
932 S2N2 Disulfur dinitride 1AGD2h
933 CS3-- Carbonotrithioate   
934 NO3- nitrate anion 1A1'D3h
935 NO3+ nitrogen trioxide cation 1A1C2v
936 SO3 Sulfur trioxide 1A1'D3h
937 SO3-- Sulfate dianion   
938 S4 Sulfur tetramer   
939 S4 Sulfur tetramer   
940 S4 Sulfur tetramer   
941 HNO3 Nitric acid 1A'Cs
942 NH2NO2 nitramide 1A'Cs
943 C3H2O Propadienal   
944 C3H2O Propadienal   
945 C2H2O2 Ethanedial 1AgC2h
946 H2CO3 Carbonic acid 1A1C2v
947 H2NO3+ Nitric Acid, Protonated 1A1C2v
948 CH3NCO methylisocyante   
949 HOCH2CN cyanomethanol   
950 CH3NO2 Methane, nitro- 1A'Cs
951 NH2COOH Carbamic acid 1A'Cs
952 NH2COOH Carbamic acid 1AC1
953 H3AlO3 Aluminum hydroxide   
954 H3CO3+ carbonic acid, protonated 1A'C3h
955 CH2CHCHO Acrolein 1A'Cs
956 CH2CHCHO Acrolein   
957 NH2CONH2 Urea 1AC2
958 NH2CONH2 Urea 1A'Cs
959 NH2CONH2 Urea 1A1C2v
960 NH2COOH2+ Carbamic acid, O-protonated 1AC1
961 NH3COOH+ protonated Carbamic acid 1A'Cs
962 CH3COCH2 Acetonyl radical 2A"Cs
963 CH2C(OH)NH2 1-amino vinyl alchohol   
964 CH3C(OH)=NH Ethaninidic acid   
965 CH3CHNOH Acetaldoxime 1A'CS cis
966 HCONHCH3 N-methylformamide 1A'CS cis
967 HCONHCH3 N-methylformamide 1A'CS trans
968 CH3CSNH2 Ethanethioamide   
969 CH5N2O+ urea, N-protonated 1A'Cs
970 H2NCOHNH2+ urea, protonated 1A'Cs
971 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
972 C3H5OH Cyclopropanol 1AC1
973 C3H6O 2-Propen-1-ol 1AC1
974 C3H6O Acetone enol 1A'Cs
975 C3H6O Oxetane 1A1C2v
976 C3H6O Oxetane 1A'Cs
977 CH3CH2CHO Propanal 1A'Cs
978 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
979 Li2F2 Lithium fluoride dimer   
980 FNO2 Nitryl fluoride 1A1C2v
981 FONO Nitrosyl hypofluorite 1A'CS cis
982 BrONO Bromine nitrite 1A'CS trans
983 CF2O Carbonic difluoride 1A1C2v
984 CF2O+ Carbonic difluoride cation   
985 COFCl Carbonic chloride fluoride 1A'Cs
986 Cl2CS Thiophosgene 1A1C2v
987 COBr2 Carbonic dibromide 1A1C2v
988 BF3 Borane, trifluoro- 1A'D3h
989 BF3- Borane, trifluoro- anion 2A1C3v
990 BF3+ boron trifluoride cation 2B2C2v
991 BF3+ boron trifluoride cation   
992 AlF3 Aluminum trifluoride 1A1'D3h
993 BClF2 Chlorodifluoroborane   
994 BCl3 Borane, trichloro- 1A1'D3h
995 BCl3+ Boron Trichloride cation   
996 GaF3 Gallium trifluoride 1A1'D3h
997 GaCl3 Gallium trichloride 1A1'D3h
998 CF3- Trifluoromethyl anion 1A1C3v
999 CF3+ Trifluoromethyl cation 1A1'D3h
1000 CF2Cl difluorochloromethyl radical   
1001 SiF3 Silicon trifluoride radical 2A1C3v
1002 SiF3+ Silicon trifluoride cation 1A1'D3h
1003 CFCl2 dichlorofluoromethyl radical   
1004 CBr3 tribromomethyl radical   
1005 FOOF Perfluoroperoxide 1AC2
1006 ClO2F Chloryl fluoride 1A'Cs
1007 F2SO Thionyl Fluoride 1A'Cs
1008 SSCl2 Thiothionyl chloride   
1009 NF3 Nitrogen trifluoride 1A1C3v
1010 NF3- Nitrogen trifluoride anion 2ACs
1011 NCl3 nitrogen trichloride 1A1C3v
1012 AsF3 Arsenic trifluoride 1A1C3v
1013 AsCl3 Arsenous trichloride 1A1C3v
1014 NBr3 Nitrogen Tribromide 1A1C3v
1015 PBr3 Phosphorus tribromide 1A1C3v
1016 SF3 Sulfur trifluoride 2A'Cs
1017 ClF3 Chlorine trifluoride 1A1C2v
1018 HClO3 Chloric Acid 1A'Cs
1019 HClO3 Chloric Acid 1AC1
1020 CHF3 Methane, trifluoro- 1A1C3v
1021 SiHF3 trifluorosilane   
1022 CHBrF2 Methane, bromodifluoro- 1A'Cs
1023 CHFClBr fluorochlorobromomethane 1AC1
1024 CHBrCl2 Methane, bromodichloro- 1A'Cs
1025 CHBr2F dibromofluoromethane   
1026 CHClBr2 Methane, dibromochloro- 1A'Cs
1027 NF3H+ protonated nitrogen trifluoride 1A1C3v
1028 AsF3H+ Arsenic trifluoride, protonated   
1029 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1030 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1031 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1032 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1033 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1034 C2H4F2 1,2-difluoroethane 1AgC2H anti
1035 C2H4F2 1,2-difluoroethane 1AC2 gauche
1036 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1037 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1038 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1039 CH2BrCH2Cl 1-bromo-2-chloroethane   
1040 CH2BrCH2Cl 1-bromo-2-chloroethane   
1041 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1042 CH2CHCH2F Allyl Fluoride   
1043 CH2CHCH2F Allyl Fluoride   
1044 CH3CHCHF trans-1-Fluoro-1-propene   
1045 CH2FCH2OH 2-fluoroethanol   
1046 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1047 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1048 CH2FCH2CH3 1-Fluoropropane   
1049 CH3CHFCH3 2-Fluoropropane 1A'Cs
1050 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1051 B5H9 pentaborane9   
1052 C5H4 pentatetraene   
1053 C5H6 Propellane 1A1D3h
1054 C5H7 cyclopentenyl radical 2A2C2v
1055 C5H8 Bicyclo[1.1.1]pentane   
1056 C5H8 Ethenylcyclopropane 1A'Cs
1057 C3H3N2 imidazolyl radical 2B1C2v
1058 C3H3N2- imidizolyl anion 1A1C2v
1059 C4H4N pyrrolide radical 2A2C2v
1060 C4H4N- pyrrolide anion 1A1C2v
1061 C3H4N2 1H-Imidazole 1A'Cs
1062 C3H4N2 2H-Imidazole 1A1C2v
1063 C3H4N2 4H-Imidazole 1A'Cs
1064 C4H5N Pyrrole 1A1C2v
1065 C4H6N+ pyrrole, beta-protonated 1A'Cs
1066 C4H6N+ pyrrole, protonated 1A1C2v
1067 NC4H12+ tetramethyl ammonium cation 1A1Td
1068 C3O2 Carbon suboxide 1ΣGD∞h
1069 B2O3 diboron trioxide   
1070 B2O3 diboron trioxide   
1071 MgCO3 Magnesium Carbonate 1A1C2v
1072 BeCO3 Beryllium Carbonate 1A1C2v
1073 ONONO Nitrosyl nitrite 1A1C2v
1074 HOONO2 peroxy nitric acid 1AC1
1075 C3H2O2 Propiolic acid 1A'Cs
1076 CHOOCHO diformyl ether   
1077 C3H3NO Isoxazole 1A'Cs
1078 C3H3NS Thiazole   
1079 C4H4Se selenophene   
1080 C2H4O3 1,2,3-trioxolane 1A'Cs
1081 HOCH2COOH Hydroxyacetic acid 1ACs
1082 CH2CHSCHCH2 Divinyl sulfide   
1083 HCOOC2H5 Ethyl formate 1A'Cs
1084 C2H6O2S Dimethyl sulfone 1A1C2v
1085 C4H8S Thiophene, tetrahydro- 1AC1
1086 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1087 BrONO2 Bromine nitrate 1A'Cs
1088 SO2F2 Sulfuryl fluoride 1A1C2v
1089 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1090 CF2Cl2 difluorodichloromethane 1A1C2v
1091 TiF4 Titanium tetrafluoride 1A1Td
1092 CF3Br Bromotrifluoromethane 1A1C3v
1093 GeF4 Germanium tetrafluoride 1A1Td
1094 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1095 CBrCl2F bromodichlorofluoromethane   
1096 GeCl4 Germanium Tetrachloride 1A1Td
1097 CBr2ClF dibromochlorofluoromethane   
1098 CBr2Cl2 dibromodichloromethane 1A1C2v
1099 CBr3Cl tribromochloromethane 1A1C3v
1100 SF4 Sulfur tetrafluoride 1A1C2v
1101 SeF4 Selenium tetrafluoride   
1102 SCl4 Sulfur tetrachloride   
1103 CF3OH trifluoromethanol 1A'Cs
1104 CH2ClCCCl 1,3-dichloropropyne   
1105 CHCl2CCH 3,3-dichloropropyne   
1106 CHCl2CHO dichloroacetaldehyde   
1107 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1108 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1109 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1110 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1111 CH2FCH2CH2F 1,3-difluoropropane   
1112 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1113 C2H2N2O Furazan   
1114 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1115 NH3BF3 Amminetrifluoroboron 1A1C3v
1116 C6H2 hexatriyne 1ΣgD∞h
1117 C6H6 Prismane   
1118 C6H6 Benzene 1A1gD6h
1119 C6H6 Benzvalene 1A1C2v
1120 C6H6 Dewar Benzene   
1121 C6H6 Trimethylenecycopropane 1A'D3h
1122 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1123 C4H2N2 Fumaronitrile 1AgC2h
1124 C5H6N+ Pyridinium 1A1C2v
1125 Na2CO3 Sodium Carbonate 1A1C2v
1126 N2O4 Dinitrogen tetroxide 1AgD2d
1127 C3H2O3 vinylene carbonate   
1128 C2H4CO3 Ethylene carbonate 1A1C2v
1129 C2H4CO3 Ethylene carbonate 1AC2
1130 C5H6O 2H-Pyran   
1131 C5H6O Pentadienal   
1132 C4H6O2 γ–Butyrolactone 1AC1
1133 C3H6O3 1,3,5-Trioxane 1A1C1
1134 C3H6S3 1,3,5-Trithiane 1A1C3v
1135 C4H8O2 Ethyl acetate 1A'Cs
1136 C4F2 difluorobutadiyne   
1137 C2ClF3 Ethene, chlorotrifluoro-   
1138 CF2CCl2 difluorodichloroethylene 1A1C2v
1139 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1140 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1141 SiF5- silicon pentafluoride anion   
1142 SF5 Sulfur pentafluoride 2A1C4v
1143 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1144 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1145 C4H8O2 Butanoic acid 1AC1
1146 C7H7 cycloheptatrienyl radical 2A2C2v
1147 C7H7+ cycloheptatrienyl cation 1A1'D7h
1148 CH(CN)3 tricyanomethane   
1149 C7H10 Norbornene   
1150 F2CCCF2 tetrafluoroallene   
1151 CF3COO- trifluoro acetate anion 1A'Cs
1152 CF3COF trifluoroacetyl fluoride 1A'Cs
1153 SF6 Sulfur Hexafluoride 1A1GOh
1154 SF5Cl sulfur chloropentafluoride 1A1C4v
1155 S4N4 Tetrasulfur tetranitride   
1156 C6H5CHO benzaldehyde 1A'Cs
1157 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1158 C2Cl6 hexachloroethane 1A1gD3d
1159 C6H5NO nitrosobenzene 1A'Cs
1160 C3F6 hexafluoropropene   

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 D2 Deuterium diatomic d2  
5 HD Deuterium hydride hd  
6 H3+ hydrogen trimer cation h3+  
7 He- Helium atom anion he-  
8 HeH Helium hydride heh  
9 K Potassium atom k  
10 K- Potassium atom anion k-  
11 K+ Potassium atom cation k+  
12 Cu Copper atom cu  
13 Cu- Copper atom anion cu-  
14 Cu+ Copper atom cation cu+  
15 LiH- lithium hydride anion lih-  
16 NaH- sodium hydride anion nah-  
17 KH Potassium hydride kh  
18 KH+ Potassium hydrogen cation kh+  
19 Ca Calcium atom ca  
20 Ca- Calcium atom anion ca-  
21 Ca+ Calcium atom cation ca+  
22 Zn Zinc atom zn  
23 Zn- Zinc atom anion zn-  
24 Zn+ Zinc atom cation zn+  
25 BeH- berylium monohydride anion beh-  
26 BeH+ beryllium monohydride cation beh+  
27 MgH- magnesium monohydride anion mgh-  
28 MgH+ magnesium monohydride cation mgh+  
29 CaH Calcium monohydride cah  
30 CaH+ Calcium monohydride cation cah+  
31 ZnH Zinc monohydride znh  
32 CaH2 Calcium Hydride cah2  
33 ZnH2 Zinc hydride znh2  
34 BH- boron monohydride anion bh-  
35 BH+ boron monohydride cation bh+  
36 AlH aluminum monohydride alh  
37 AlH- aluminum monohydride anion alh-  
38 AlH+ aluminum monohydride cation alh+  
39 BH2 boron dihydride bh2  
40 AlH2 aluminum dihydride alh2  
41 AlH2- aluminum dihydride anion alh2-  
42 AlH2+ aluminum dihydride cation alh2+  
43 BH3- boron trihydride anion bh3-  
44 AlH4- Aluminum tetrahydride anion alh4-  
45 Ti Titanium atom ti  
46 Ti- Titanium atom anion ti-  
47 Ti+ Titanium atom cation ti+  
48 Sn Tin atom sn  
49 Sn+ Tin cation sn+  
50 CH- methylidyne anion ch-  
51 CH+ Methylidyne cation ch+  
52 SiH2- silicon dihydride anion sih2-  
53 SiH2+ silicon dihydride cation sih2+  
54 SiH3- Silyl anion sih3-  
55 SiH4+ Silane cation sih4+  
56 SnH4 Stannane snh4  
57 Sb Antimony atom sb  
58 NH Imidogen nh  
59 NH- Imidogen anion nh-  
60 NH+ imidogen cation nh+  
61 PH- phosphorus monohydride anion ph-  
62 PH+ phosphorus monohydride cation ph+  
63 SbH Antimony monohydride sbh  
64 ND2 Amidogen-d2 nd2  
65 NH2- amino anion nh2-  
66 PH2 Phosphino radical ph2  
67 PH2- Phosphino anion ph2-  
68 PH2+ Phosphino cation ph2+  
69 ND3 Ammonia-d3 nd3  
70 SbH3 Stibine sbh3  
71 Cr Chromium atom cr  
72 Te Tellurium atom te  
73 Te+ Tellurium atom cation te+  
74 DO Hydroxyl-d od  
75 DS Mercapto-d ds  
76 CrH Chromium hydride crh  
77 TeH Telluryl radical teh  
78 D2O Deuterium oxide d2o  
79 D2S Hydrogen sulfide-d2 d2s  
80 H2Te Hydrogen Telluride h2te  
81 H3S+ Sulfonium cation h3s+  
82 Mn Manganese atom mn  
83 I Iodine atom iodine  
84 I- Iodine atom anion iodine-  
85 I+ Iodine atom cation iodine+  
86 DCl Hydrochloric acid-d dcl  
87 HI Hydrogen iodide hi  
88 HI+ Hydrogen iodide cation hi+  
89 H2F+ dihydrogen fluoride cation h2f+  
90 H2I+ Iodonium h2i+  
91 Fe Iron atom fe  
92 Xe Xenon atom xe  
93 NeH+ neon hydrogen cation neh+  
94 XeH+ Xenon, protonated xeh+  
95 Co Cobalt atom cobalt  
96 Ni Nickel atom ni  
97 Li2- lithium diatomic anion li2-  
98 Li2+ lithium diatomic cation li2+  
99 NaLi- lithium sodium anion lina-  
100 NaLi+ lithium sodium cation lina+  
101 LiK Lithium Potassium lik  
102 NaK Sodium Potassium nak  
103 NaK+ Sodium Potassium diatomic cation nak+  
104 K2 Potassium diatomic k2  
105 Cu2 Copper diatomic cu2  
106 Be2- Beryllium diatomic anion be2-  
107 Be2+ Beryllium diatomic cation be2+  
108 Mg2- magnesium diatomic anion mg2-  
109 Mg2+ magnesium diatomic cation mg2+  
110 Ca2 Calcium diatomic ca2  
111 B2- Boron diatomic anion b2-  
112 Al2- aluminum diatomic anion al2-  
113 Al2+ aluminum diatomic cation al2+  
114 CaC Calcium monocarbide cac  
115 BC- boron monocarbide anion bc-  
116 BC+ boron monocarbide cation bc+  
117 C2- carbon diatomic anion c2-  
118 SiC- silicon monocarbide anion sic-  
119 SiC+ silicon monocarbide cation sic+  
120 Si2 Silicon diatomic si2  
121 Si2- silcon diatomic anion si2-  
122 Si2+ silcon diatomic cation si2+  
123 GeC Germanium monocarbide gec  
124 C2H+ Ethynyl cation c2h+  
125 ZnCH2 Zinc methylene znch2  
126 CCH2 vinylidene vinylidene  
127 CuCH3 monomethyl copper cuch3  
128 ZnCH3 Zinc monomethyl znch3  
129 CH3CH methylmethylene ch3ch  
130 CH2SiH2 silaethylene ch2sih2  
131 C2H5+ Ethyl cation c2h5+  
132 CH3SiH3 methyl silane ch3sih3  
133 BeN- Beryllium mononitride anion ben-  
134 AlN- aluminum mononitride anion aln-  
135 AlN+ aluminum mononitride cation aln+  
136 BN+ boron nitride cation bn+  
137 CN+ Cyano cation cn+  
138 CP Carbon monophosphide cp  
139 CP- carbon monophosphide anion cp-  
140 CP+ carbon monophosphide cation cp+  
141 SiN Silicon nitride sin  
142 SiN- silicon mononitride anion sin-  
143 SiN+ silicon mononitride cation sin+  
144 SiP- Silicon monophosphide anion sip-  
145 SiP+ Silicon monophosphide cation sip+  
146 TiN Titanium mononitride tin  
147 PN- phosphorus nitride anion pn-  
148 PN+ phosphorus nitride cation pn+  
149 P2- phosphorus diatomic anion p2-  
150 P2+ phosphorus diatomic cation p2+  
151 SbN Antimony nitride sbn  
152 HNB hydrogen nitrogen boron hnb  
153 HNC hydrogen isocyanide hnc  
154 HCN- Hydrogen cyanide anion hcn-  
155 HCP Phosphaethyne hcp  
156 NNH Dinitrogen monohydride nnh  
157 HPO Hydrogen phosphorus oxide hpo  
158 HPO+ Hydrogen phosphorus oxide cation hpo+  
159 H2CN+ hydrocyanonium cation h2cn+  
160 P2H4 Diphosphine p2h4  
161 CH3PH2 Methyl phosphine ch3ph2  
162 CH3NH3+ protonated methylamine ch3nh3+  
163 LiO- lithium oxide anion lio-  
164 LiO+ lithium oxide cation lio+  
165 NaO- sodium oxide anion nao-  
166 NaO+ sodium oxide cation nao+  
167 KO Potassium monoxide ko  
168 KO+ Potassium monoxide cation ko+  
169 CuO Copper Monoxide cuo  
170 BeO- Beryllium monoxide anion beo-  
171 BeS beryllium sulfide bes  
172 MgO magnesium oxide mgo  
173 MgO- magnesium oxide anion mgo-  
174 MgO+ magnesium oxide cation mgo+  
175 CaO Calcium monoxide cao  
176 MgS magnesium sulfide mgs  
177 MgS- magnesium sulfide anion mgs-  
178 MgS+ magnesium sulfide cation mgs+  
179 CaS Calcium sulfide cas  
180 ZnO zinc monoxide zno  
181 BeS- Beryllium monosulfide anion bes-  
182 BeS+ Beryllium monosulfide cation bes+  
183 BO- boron monoxide anion bo-  
184 AlO Aluminum monoxide alo  
185 AlO- Aluminum monoxide anion alo-  
186 AlO+ aluminum monoxide cation alo+  
187 BS boron sulfide bs  
188 BS- boron monosulfide anion bs-  
189 BS+ boron monosulfide cation bs+  
190 AlS Aluminum sulfide als  
191 AlS- aluminum monosulfide anion als-  
192 AlS+ aluminum monosulfide cation als+  
193 BO+ boron monoxide cation bo+  
194 CS carbon monosulfide cs  
195 CS- carbon monosulfide anion cs-  
196 CS+ carbon monosulfide cation cs+  
197 SiO- silicon monoxide anion sio-  
198 SiO+ silicon monoxide cation sio+  
199 SiS- silicon monosulfide anion sis-  
200 SiS+ silicon monosulfide cation sis+  
201 CSe- Carbon monoselenide anion cse-  
202 CSe+ Carbon monoselenide cation cse+  
203 NO+ nitric oxide cation no+  
204 NS+ nitrogen sulfide cation ns+  
205 PO- phosphorus monoxide anion po-  
206 PO+ phosphorus monoxide cation po+  
207 PS- phosphorus monosulfide anion ps-  
208 PS+ phosphorus monosulfide cation ps+  
209 SO- sulfur monoxide anion so-  
210 S2- sulfur diatomic anion s2-  
211 S2+ sulfur diatomic cation s2+  
212 SeO- selenium monoxide anion seo-  
213 SeO+ selenium monoxide cation seo+  
214 SeS Selenium monosulfide ses  
215 SeS- selenium monosulfide anion ses-  
216 SeS+ selenium monosulfide cation ses+  
217 TeO Tellurium monoxide teo  
218 Se2- selenium diatomic anion se2-  
219 Se2+ selenium diatomic cation se2+  
220 Te2 Tellurium diatomic te2  
221 NaOH sodium hydroxide naoh  
222 KOH Potassium hydroxide koh  
223 MgOH magnesium hydroxide mgoh  
224 CaOH Calcium monohydroxide caoh  
225 HCS Thioformyl radical hcs  
226 HCS- Thioformyl anion hcs-  
227 HCS+ Thioformyl cation hcs+  
228 HNO- Nitrosyl hydride anion hno-  
229 HO2- Hydroperoxy anion ho2-  
230 CH3O Methoxy radical ch3o  
231 CH3S thiomethoxy ch3s  
232 CH3SeH Methane selenol ch3seh  
233 H2ONH3 Water Ammonia Dimer h2onh3  
234 LiCl- lithium chloride anion licl-  
235 LiCl+ lithium chloride cation licl+  
236 NaF- sodium fluoride anion naf-  
237 KF Potassium Fluoride kf  
238 NaCl- sodium chloride anion nacl-  
239 NaCl+ sodium chloride cation nacl+  
240 KCl Potassium Chloride kcl  
241 CuF Copper monofluoride cuf  
242 LiBr- lithium bromide anion libr-  
243 LiBr+ lithium bromide cation libr+  
244 CuCl Copper monochloride cucl  
245 NaBr Sodium Bromide nabr  
246 NaBr- sodium bromide anion nabr-  
247 NaBr+ sodium bromide cation nabr+  
248 KBr Potassium Bromide kbr  
249 LiI Lithium Iodide lii  
250 NaI Sodium Iodide nai  
251 KI Potassium Iodide ki  
252 LiF- lithium fluoride anion lif-  
253 BeF Beryllium monofluoride bef  
254 BeF+ Beryllium monofluoride cation bef+  
255 MgF Magnesium monofluoride mgf  
256 MgF- magnesium fluoride anion mgf-  
257 CaF Calcium monofluoride caf  
258 MgCl magnesium monochloride mgcl  
259 MgCl- magnesium monochloride anion mgcl-  
260 MgCl+ magnesium monochloride cation mgcl+  
261 CaCl calcium monochloride cacl  
262 ZnF- Zinc monofluoride anion znf-  
263 ZnF+ Zinc monofluoride cation znf+  
264 ZnCl Zinc monochloride zncl  
265 CaBr Calcium monobromide cabr  
266 BeCl- beryllium monochloride anion becl-  
267 BF- Boron monofluoride anion bf-  
268 BF+ Boron monofluoride cation bf+  
269 AlF- Aluminum monofluoride anion alf-  
270 AlF+ Aluminum monofluoride cation alf+  
271 BCl boron monochloride bcl  
272 BCl- boron monochloride anion bcl-  
273 BCl+ boron monochloride cation bcl+  
274 AlCl- aluminum monochloride anion alcl-  
275 AlCl+ aluminum monochloride cation alcl+  
276 AlI Aluminum monoiodide ali  
277 CF- carbon monofluoride anion cf-  
278 CF+ carbon monofluoride cation cf+  
279 CCl carbon monochloride ccl  
280 CCl- carbon monochloride anion ccl-  
281 CCl+ carbon monochloride cation ccl+  
282 SiCl- silicon monochloride anion sicl-  
283 SiCl+ silicon monochloride cation sicl+  
284 NF- nitrogen monofluorine anion nf-  
285 NF+ nitrogen monofluoirde cation nf+  
286 NCl- nitrogen monochloride anion ncl-  
287 NCl+ nitrogen monochloride cation ncl+  
288 PF phosphorus monofluoride pf  
289 PF- phosphorus monofluoride anion pf-  
290 PF+ phosphorus monofluoride cation pf+  
291 PCl phosphorus chloride pcl  
292 PCl- phosphorus monochloride anion pcl-  
293 PCl+ phosphorus monochloride cation pcl+  
294 SbF Antimony monofluoride sbf  
295 SbCl Antimony monochloride sbcl  
296 FO- flourine oxide anion fo-  
297 FO+ fluorine monoxide cation fo+  
298 ClO- chlorine monoxide anion clo-  
299 SF- sulfur monofluoride anion sf-  
300 SCl- sulfur monochloride anion scl-  
301 IO Iodine monoxide io  
302 ClF- clorine monofluoride anion clf-  
303 BrF- bromine fluoride anion brf-  
304 BrF+ bromine fluoride cation brf+  
305 BrCl- bromine chloride anion brcl-  
306 BrCl+ bromine chloride cation brcl+  
307 IF Iodine monofluoride if  
308 ICl Iodine monochloride icl  
309 IBr Iodine monobromide ibr  
310 I2 Iodine diatomic i2  
311 I2+ Iodine diatomic cation i2+  
312 DOCl Hypochlorous acid-d docl  
313 HOI Hypoiodous acid hoi  
314 FHF Hydrogen difluoride fhf  
315 NH2F monofluoroamine nh2f  
316 H2F2 Hydrogen fluoride dimer h2f2  
317 CH3I methyl iodide ch3i  
318 SiH3I Silyl Iodide sih3i  
319 C3+ carbon trimer cation c3+  
320 C3H3 Propargyl radical propargyl  
321 C3H3- Propargyl anion c3h3-  
322 C3H3+ cyclopropenyl cation cpr+  
323 C3H3+ Propargyl cation c3h3+  
324 Zn(CH3)2 dimethyl zinc dmz  
325 SiH2(CH3)2 dimethylsilane dms  
326 KCN Potassium cyanide kcn  
327 CuCN Copper cyanide cucn  
328 HCNN diazomethyl radical hcnn  
329 CH2NN diazomethane ch2nn  
330 CH3NC methyl isocyanide ch3nc  
331 NHCHNH2 aminomethanimine cn2h4  
332 C2H5N Aziridine c2h5n  
333 CH2CHNH2 aminoethene aminoethene  
334 CH2NCH3 N-methylmethanimine nmm  
335 NH2BHNH2 diaminoborane nh2bhnh2  
336 C2H5NH+ Protonated Aziridine c2h5nh+  
337 CH3NHCH3 Dimethylamine ch3nhch3  
338 NH2CH2NH3+ diaminoethane, protonated pdam  
339 CNO- fulminate cno-  
340 NCO- cyanate nco-  
341 SCN thiocyanato radical scn  
342 SCN- thiocyanide anion scn-  
343 BO2 Boron dioxide bo2  
344 N2O+ Nitrous oxide cation n2o+  
345 OCS+ Carbonyl sulfide cation cos+  
346 SiO2 silicon dioxide sio2  
347 CS2+ Carbon disulfide cation cs2+  
348 SCTe Carbon sulfide Telluride scte  
349 NO2- Nitrogen dioxide anion no2-  
350 PO2 Phosphorus dioxide po2  
351 PO2- Phosphorus dioxide anion po2-  
352 PO2+ Phosphorus dioxide cation po2+  
353 O3- Ozone anion o3-  
354 O3+ Ozone cation o3+  
355 SO2- Sulfur dioxide anion so2-  
356 SO2+ Sulfur dioxide cation so2+  
357 TeO2 Tellurium Dioxide teo2  
358 CS2H+ Carbon disulfide, protonated cs2h+  
359 HNCO Isocyanic acid hnco  
360 HOCN cyanic acid hocn  
361 HCO2- formate anion hco2-  
362 HNNO nitrosoazane hnno  
363 HOCO+ Hydrocarboxyl cation hoco+  
364 HNO2 Nitrous acid hno2  
365 HNO2+ nitrous acid cation hno2+  
366 CH2CO+ Ketene cation ch2co+  
367 HCCOH ethynol hccoh  
368 CH2O2 Dioxirane diox  
369 CH2CHO Vinyloxy radical ch2cho  
370 CH3CO Acetyl radical ch3co  
371 CH3CO- Acetyl anion ch3co-  
372 CH3CO+ acetyl cation ch3co+  
373 CH3OO methylperoxy radical ch3oo  
374 CH3OO- methylperoxy anion ch3oo-  
375 CH3OO+ methylperoxy cation ch3oo+  
376 CH2CHOH ethenol ch2choh  
377 NH3CHO+ Formamide, N-Protonated nh3cho+  
378 CH3OOH Methyl peroxide ch3ooh  
379 H2OH2CO water formaldehyde dimer h2oh2co  
380 CH3OCH2 methoxymethyl radical ch3och2  
381 CH3CH2OH Ethanol etoh  
382 CH3OCH3 Dimethyl ether meome  
383 CH3OHH2O methanol water dimer ch3ohh2o  
384 H2OCH3OH water methanol dimer h2och3oh  
385 ZnF2 Zinc difluoride znf2  
386 FCN Cyanogen fluoride fcn  
387 ClCN chlorocyanogen clcn  
388 ICN Cyanogen iodide icn  
389 MgCl2 Magnesium dichloride mgcl2  
390 CaCl2 Calcium Chloride cacl2  
391 ZnCl2 Zinc dichloride zncl2  
392 CaBr2 Calcium dibromide cabr2  
393 CaF2 Calcium difluoride caf2  
394 INO Nitrosyl iodide ino  
395 CF2- Difluoromethylene anion cf2-  
396 CF2+ Difluoromethylene cation cf2+  
397 CCl2 dichloromethylene ccl2  
398 CCl2+ dichloromethylene cation ccl2+  
399 SiCl2 Dichlorosilylene sicl2  
400 FOO Dioxygen monofluoride radical foo  
401 ClOO chloroperoxy radical cloo  
402 ClOO+ chloroperoxy cation cloo+  
403 OClO+ Chlorine dioxide cation oclo+  
404 ClS2 Sulfur chloride cls2  
405 NF2 Difluoroamino radical nf2  
406 NF2+ Difluoroamino cation nf2+  
407 F2O Difluorine monoxide f2o  
408 SF2+ sulfur difluoride cation sf2+  
409 Cl2O Dichlorine monoxide cl2o  
410 I3- triiodide i3-  
411 HCCF+ fluoroacetylene cation hccf+  
412 HFCO formyl fluoride hfco  
413 BHF2 Difluoroborane bhf2  
414 BHCl2 Borane, dichloro- bhcl2  
415 CH2FCl fluorochloromethane ch2fcl  
416 CH2FI fluoroiodomethane ch2fi  
417 CH2ClI chloroiodomethane ch2cli  
418 CH2BrI bromoiodomethane ch2bri  
419 CH2I2 Diiodomethane ch2i2  
420 CH2CHF+ fluoroethene cation ch2chf+  
421 C2H3Cl Ethene, chloro- ch2chcl  
422 C2H3Br vinyl bromide c2h3br  
423 C2H3I Vinyl iodide c2h3i  
424 CH3OCl methyl hypochlorite ch3ocl  
425 C2H5F fluoroethane c2h5f  
426 CH3CH2Cl Ethyl chloride c2h5cl  
427 CH3SiFH2 fluoromethylsilane ch3sifh2  
428 C2H5I Ethyl iodide c2h5i  
429 XeF2 Xenon difluoride xef2  
430 C4+ Carbon tetramer cation c4+  
431 C2H3CCH 1-Buten-3-yne c2h3cch  
432 H2CCCCH2 Butatriene h2cccch2  
433 C4H6 1-Methylcyclopropene c3100047  
434 C4H6 Cyclobutene c822355  
435 C4H6 Methylenecyclopropane c6142730  
436 CH2CCHCH3 1,2-Butadiene butad12  
437 CH3CCCH3 2-Butyne c503173  
438 CH3CHCHCH2 methylallyl radical c4h7  
439 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
440 CH3CHCHCH3 2-Butene, (E)- bute2e  
441 CH3CHCHCH3 2-Butene, (Z)- bute2z  
442 B(CH3)3 trimethylborane bme3  
443 Al(CH3)3 trimethyl aluminum tma  
444 C(CH3)3 Tert-butyl radical tbutyl  
445 CH2CH(CH3)2 Isobutyl radical isobutyl  
446 CH3CHCH2CH3 2-Butyl radical butyl2  
447 CH3CH(CH3)CH3 Isobutane isobutane  
448 SiH(CH3)3 trimethylsilane trimsi  
449 C2N2+ Cyanogen cation c2n2+  
450 P4 Phosphorus tetramer p4  
451 HCCCN Cyanoacetylene hcccn  
452 C3H3N acrylonitrile ch2chcn  
453 C3H7N Cyclopropylamine cpram  
454 C3H7N Azetidine azet  
455 C2H8N2 Ethylenediamine ethdiam  
456 CH3NHNHCH3 dimethyl hydrazine dmh  
457 CH3CH(NH2)CH3 2-Propanamine pram2  
458 N(CH3)3 Trimethylamine trimeam  
459 As(CH3)3 trimethyl arsine tmas  
460 C3H7NH3+ n-propylamine, protonated c3h7nh2  
461 Li2O2 dilithium dioxide li2o2  
462 Na2O2 disodium dioxide na2o2  
463 K2O2 dipotassium dioxide k2o2  
464 B2O2 Diboron dioxide b2o2  
465 CO3 Carbon trioxide co3  
466 CO3-- carbonate co3--  
467 NO3 Nitrogen trioxide no3  
468 SO3- Sulfur trioxide anion so3-  
469 SO3+ Sulfur trioxide cation so3+  
470 SeO3 selenium trioxide seo3  
471 TeO3 Tellurium trioxide teo3  
472 HCO3- bicarbonate anion hco3-  
473 HSO3 Hydroxysulfonyl radical hso3  
474 C2H2CO cyclopropenone c2h2co  
475 HCCCHO 2-propynal hcccho  
476 C2H2O2+ Ethanedial cation c2h2o2+  
477 H2CS3 thiocarbonic acid h2cs3  
478 H2SO3 Sulfurous acid h2so3  
479 C2H3NO Nitrosoethylene c2h3no  
480 CH3COO- acetate anion ch3coo-  
481 CH3NO2 Methane, nitro- ch3no2  
482 CH3ONO Methyl nitrite ch3ono  
483 H3BO3 Boric acid h3bo3  
484 C3H4O 2-Propyn-1-ol c107197  
485 C3H4O allenol c9000071  
486 C3H4O Cyclopropanone cpone  
487 C3H4O Methylketene c6004440  
488 NH2CONH2+ Urea cation urea+  
489 NH2CSNH2 Thiourea thiourea  
490 C2H4O2 1,3-dioxetane c2h4o2  
491 CH3COOH Acetic acid ch3cooh  
492 CH3OCHO methyl formate ch3ocho  
493 CHOCH2OH hydroxy acetaldehyde haa  
494 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
495 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
496 HCOOHH2O Formic acid water dimer hcoohh2o  
497 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
498 CH3CONH2 Acetamide acetamide  
499 C2H5OO ethylperoxy radical c2h5oo  
500 C3H6O Propylene oxide prox  
501 CH3COCH3 Acetone acetone  
502 CH3COCH3- acetone anion ch3coch3-  
503 C3H6S Thietane thietane  
504 C3H6S Thiirane, methyl- methiirane  
505 CH3CSCH3 Thioacetone ch3csch3  
506 C2H6O2 1,2-Ethanediol ethdiol  
507 CH3OOCH3 dimethylperoxide dmp  
508 CH3SOCH3 Dimethyl sulfoxide dmso  
509 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
510 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
511 CH3COHCH3+ acetone, protonated acetoneh+  
512 C3H7OH 1-Propanol proh  
513 CH3CHOHCH3 Isopropyl alcohol isoproh  
514 CH3OC2H5 Ethane, methoxy- etome  
515 C3H7SH 1-Propanethiol prsh  
516 CH3CHSHCH3 2-Propanethiol isoprsh  
517 CH3SCH2CH3 Ethane, (methylthio)- etsme  
518 H2OCH3OCH3 water dimethylether dimer h2och3och3  
519 Na2F2 Sodium Fluoride Dimer na2f2  
520 Na2Cl2 Disodium dichloride na2cl2  
521 C2F2 difluoroacetylene c2f2  
522 C2Cl2 dichloroacetylene c2cl2  
523 C2Cl2+ dichloroacetylene cation c2cl2+  
524 ClNO2 Nitryl chloride clno2  
525 ClONO chlorine nitrite clono  
526 N2F2 (Z)-Difluorodiazene n2f2_z  
527 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
528 CCl2O Phosgene cl2co  
529 AlF2Cl Aluminum chloride difluoride alclf2  
530 ScF3 Scandium trifluoride ScF3  
531 AlFCl2 Aluminum dichloride fluoride alcl2f  
532 AlCl3 Aluminum trichloride alcl3  
533 BBr3 Boron tribromide bbr3  
534 AlBr3 Aluminum Bromide albr3  
535 ClO3 Chlorine trioxide clo3  
536 ClO3- chlorate anion clo3-  
537 BrO3- Bromate anion bro3-  
538 CF3 Trifluoromethyl radical cf3  
539 CCl3 Trichloromethyl radical ccl3  
540 CCl3- Trichloromethyl anion ccl3-  
541 CCl3+ Trichloromethyl cation ccl3+  
542 SiCl3 trichlorosilyl radical sicl3  
543 SiCl3+ trichlorosilyl cation sicl3+  
544 ClOOCl Dichlorine dioxide cloocl  
545 FSSF Difluorodisulfane fssf  
546 S2F2 Thio-thionyl fluoride s2f2  
547 SOCl2 thionyl chloride socl2  
548 SeOCl2 selenium oxychloride seocl2  
549 NF3+ Nitrogen trifluoride cation nf3+  
550 PF3 Phosphorus trifluoride pf3  
551 PCl3 Phosphorus trichloride pcl3  
552 SbF3 Antimony Trifluoride sbf3  
553 SbCl3 Antimony Trichloride sbcl3  
554 AsBr3 Arsenic tribromide asbr3  
555 NI3 Nitrogen triiodide ni3  
556 PI3 Phosphorus triiodide pi3  
557 ClSSCl Disulfur dichloride s2cl2  
558 BrF3 Bromine trifluoride brf3  
559 IF3 iodone trifluoride if3  
560 CHF2Cl difluorochloromethane chf2cl  
561 CHFCl2 fluorodichloromethane chfcl2  
562 CDCl3 trichloromethane-d cdcl3  
563 CHCl3 Chloroform chcl3  
564 SiHCl3 Trichlorosilane sihcl3  
565 CHF2I difluoroiodomethane chf2i  
566 CHFClI fluorochloroiodomethane chfcli  
567 CHCl2I dichloroiodomethane chcl2i  
568 CHBr3 bromoform chbr3  
569 CHI3 Iodoform chi3  
570 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
571 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
572 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
573 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
574 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
575 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
576 C2H2Br2 1,1-dibromoethene c2h2br2  
577 CH2FCHO Fluoroacetaldehyde ch2fcho  
578 CH3COF Acetyl fluoride ch3cof  
579 CH2ClCHO chloroacetaldehyde ch2clcho  
580 CH3COCl Acetyl Chloride ch3cocl  
581 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
582 CH2ClCH2Cl Ethane, 1,2-dichloro- ch2clch2cl  
583 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
584 CH2CFCH3 2-fluoropropene 2fpro  
585 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
586 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
587 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
588 CH2ClCH2OH2+ 2-chloroethanol, protonated ch2clch2oh2+  
589 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
590 CH3CH2CH2Br n-propyl bromide prbr  
591 CH3CHBrCH3 i-propyl bromide iprbr  
592 C3H9O+ trimethyl oxonium cation c3h9o+  
593 C5H5 cyclopentadienyl radical c5h5  
594 C5H5- cylopentadienyl anion c5h5-  
595 C5H6 1,3-Cyclopentadiene c542927  
596 C5H6 1-Buten-3-yne, 2-methyl- c78808  
597 C5H6 3-Penten-1-yne, (E)- c2004695  
598 C5H6 3-Penten-1-yne, (Z)- c1574409  
599 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
600 C5H6 Cyclopropylacetylene c6746947  
601 C5H7 1,3-pentadienyl radical pdyl  
602 C5H8 1,2-Butadiene, 3-methyl- c598254  
603 C5H8 1,2-Pentadiene c591957  
604 C5H8 1,3-Butadiene, 2-methyl- c78795  
605 C5H8 1,3-Pentadiene, (E)- c2004708  
606 C5H8 1,3-Pentadiene, (Z)- c1574410  
607 C5H8 1,4-Pentadiene c591935  
608 C5H8 1-pentyne a1pentyne  
609 C5H8 2,3-Pentadiene c591968  
610 C5H8 Cyclobutane, methylene- c1120565  
611 C5H8 Cyclopentene c142290  
612 CH3CCCH2CH3 2-Pentyne 2pentyne  
613 C5H10 1-Butene, 2-methyl- c563462  
614 C5H10 2-Butene, 2-methyl- c513359  
615 C5H10 2-Pentene, (E)- c646048  
616 C5H10 2-Pentene, (Z)- c627203  
617 C5H10 Cyclopentane c287923  
618 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
619 CH2CHCH2CH2CH3 1-pentene pentene  
620 C5H11 2-Methylbut-2-yl radical c4348350  
621 C5H12 Butane, 2-methyl- buta2  
622 C5H12 Pentane pentane  
623 C5H12 Propane, 2,2-dimethyl- neopentane  
624 Si(CH3)4 tetramethylsilane tms  
625 N2O3 Dinitrogen trioxide n2o3  
626 C3H2N2 Malononitrile c3h2n2  
627 CH2N4 1H-Tetrazole 1htz  
628 C2H3N3 1H-1,2,4-Triazole c288880  
629 C3H4N2 1H-Pyrazole 1hpyraz  
630 C4H5N (E)-2-Butenenitrile c627269  
631 C4H5N (Z)-2-Butenenitrile c1190767  
632 C4H5N 2H-pyrrole pyrrole2  
633 C4H5N 3H-pyrrole pyrrole3  
634 C4H5N Cyclopropanecarbonitrile c5500210  
635 CH2CHCH2CN Allylcyanide ch2chch2cn  
636 C4H6N+ pyrrole, alpha-protonated appyr  
637 C3H6N2 3-Aminopropionitrile c151188  
638 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
639 CH3CH2CH2CN Butanenitrile c109740  
640 C5H8 Bicyclo[2.1.0]pentane c185944  
641 C5H8 Spiropentane c157404  
642 C4H9N Cyclobutylamine cbam  
643 C4H9N Pyrrolidine pyrrolidine  
644 C3H10N2 1,2-Diaminopropane diampr12  
645 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
646 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
647 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
648 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
649 NH(C2H5)2 diethylamine dea  
650 C3O2+ Carbon suboxide cation c3o2+  
651 CaCO3 Calcium Carbonate caco3  
652 PO4--- phosphate po4---  
653 SO4-- sulfate so4--  
654 HSO4- bisulfate anion hso4-  
655 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
656 CHOCOOH oxo acetic acid oaa  
657 H2SO4 Sulfuric acid h2so4  
658 H2SeO4 Selenic acid h2seo4  
659 C3H3NO Oxazole oxazole  
660 CH3C(O)OO acetyl peroxy radical ch3coo2  
661 CH3NO3 Methyl nitrate ch3no3  
662 H3PO4 Phosphoric Acid h3po4  
663 C4H4O Furan furan  
664 C4H4O+ Furan cation furan+  
665 CH3COCCH 3-butyn-2-one c1423605  
666 C4H4S Thiophene furans  
667 C3H4O2 β–Propiolactone beta  
668 C3H4O2 2-Propenoic acid propenoic2  
669 C3H4O2 Methyl glyoxal megly  
670 C3H4O2 propanedial propanedial  
671 C3H4O2 propenalol propenalol  
672 HOCHCCHOH allenediol aldiol  
673 C2H4O3 trioxolane124 triox  
674 CH2CHCONH2 Acrylamide c79061  
675 CH3OCH2CN Methoxyacetonitrile c1738369  
676 CH5N3S Hydrazinecarbothioamide c79196  
677 H2NCH2COOH Glycine glycine  
678 CH3SO2NH2 methanesulfonamide ch3so2nh2  
679 C4H6O cis-2-butenal butenal2c  
680 C4H6O Cyclobutanone cbutone  
681 C4H6O Furan, 2,3-dihydro- furan23h  
682 C4H6O Furan, 2,5-dihydro- furan25h  
683 CH2CHOCHCH2 Vinyl ether vinylether  
684 CHOCHCHCH3 2-Butenal butenal2  
685 C4H6S Thiophene, 2,3-dihydro- thiop23h  
686 C4H6S Thiophene, 2,5-dihydro- thiop25h  
687 C2H6N2O Urea, methyl- c598505  
688 C3H6O2 1,3-Dioxolane dioxolane  
689 CH3CH2COOH Propanoic Acid propanoic  
690 CH3COOCH3 methyl acetate aame  
691 CH3SSSCH3 dimethyl trisulfide c2h6s3  
692 C3H7NO dimethylformamide dmf  
693 C3H7NO Propanamide propanam  
694 C2H3OC2H5 Ethene, ethoxy- c109922  
695 C4H8O Cyclobutanol c2919235  
696 C4H8O Furan, tetrahydro- thf  
697 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
698 CH3COCH2CH3 2-Butanone buta2one  
699 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
700 CHOCH2CH2CH3 Butanal butanal  
701 C3H8O2 1,3-Propanediol c504632  
702 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
703 C3H8O2 Methane, dimethoxy- c109875  
704 C3H8O2 Propylene glycol c57556  
705 C3H8S2 1,3-Propanedithiol c109808  
706 C4H10O 1-Butanol butanol1  
707 C4H10O 1-Propanol, 2-methyl- c78831  
708 C4H10O 2-Butanol, (.+/-.)- butanol2  
709 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
710 C4H10O Ethoxy ethane etoet  
711 C4H10O Methyl propyl ether meopr  
712 C4H10O Propane, 2-methoxy- c598538  
713 C4H10O+ 1-Butanol cation butanol1+  
714 C2H5SC2H5 Diethyl sulfide etset  
715 C4H9SH 1-Butanethiol bush  
716 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
717 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
718 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
719 FNO3 Fluorine nitrate fno3  
720 ClONO2 Chlorine nitrate clono2  
721 TiCl4 Titanium tetrachloride ticl4  
722 ClO4- perchlorate anion clo4-  
723 BF4- tetrafluoroboron anion bf4-  
724 ClFO3 Perchloryl fluoride clfo3  
725 SO2Cl2 Sulfuryl chloride so2cl2  
726 F3NO Nitrogen trifluoride oxide f3no  
727 F3PO Phosphoryl fluoride pf3o  
728 Cl3PO Phosphoryl chloride pcl3o  
729 CF4 Carbon tetrafluoride cf4  
730 SiF4 Silicon tetrafluoride sif4  
731 CFCl3 Trichloromonofluoromethane cfcl3  
732 CCl4 Carbon tetrachloride ccl4  
733 CCl4+ Carbon tetrachloride cation ccl4+  
734 SiCl4 Silane, tetrachloro- sicl4  
735 CF3I trifluoroiodomethane cf3i  
736 CBrCl3 Methane, bromotrichloro- cbrcl3  
737 CBr2F2 Methane, dibromodifluoro- cbr2f2  
738 CCl3I trichloroiodomethane ccl3i  
739 CFBr3 fluorotribromomethane cfbr3  
740 CFClBrI fluorochlorobromoiodomethane cfclbri  
741 CF2I2 difluorodiiodomethane cf2i2  
742 CBr4 Carbon tetrabromide cbr4  
743 CCl2I2 dichlorodiiodomethane ccl2i2  
744 SiBr4 Silicon tetrabromide sibr4  
745 CBr3I tribromoiododmethane cbr3i  
746 GeBr4 Germanium tetrabromide gebr4  
747 CI4 tetraiodomethane ci4  
748 SiI4 silicon tetraiodide sii4  
749 ClOF3 Chlorine trifluoride oxide clof3  
750 C2HF3 Trifluoroethylene c2hf3  
751 C2HF3+ Trifluoroethylene cation c2hf3+  
752 CHClCCl2 Trichloroethylene chclccl2  
753 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
754 HClO4 perchloric acid hclo4  
755 HSO3F Fluorosulfonic acid hso3f  
756 CHClCCHCl 1,3-dichloroallene chclcchcl  
757 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
758 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
759 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
760 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
761 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
762 SiCl3CH3 methyltrichlorosilane sicl3ch3  
763 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
764 NH3BCl3 Amminetrichloroboron nh3bcl3  
765 C3H5ClO Oxirane, (chloromethyl)- c106898  
766 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
767 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
768 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
769 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
770 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
771 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
772 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
773 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
774 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
775 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
776 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
777 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
778 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
779 C4H9F 1-fluorobutane butaf1  
780 CH3CHFCH2CH3 2-fluorobutane butaf2  
781 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
782 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
783 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
784 XeF4 Xenon tetrafluoride xef4  
785 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
786 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
787 C6H4 Benzyne benzyne  
788 C6H5 phenyl phenyl  
789 C6H5- phenyl anion phenyl-  
790 C6H6 1,2,4,5-Hexatetraene ht1245  
791 C6H6 2,4-Hexadiyne hexadiyne  
792 C6H6 3,4-Dimethylenecyclobutene cb34m  
793 C6H6 Hexa-1,5-diene-3-yne hdy153  
794 C6H6+ Benzene cation c6h6+  
795 C6H7+ benzene, protonated c6h7+  
796 C6H8 (E)-hexa-1,3,5-triene c821078  
797 C6H8 (E)-hexa-2,3,4-triene c59660650  
798 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
799 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
800 C6H8 1,3-Cyclohexadiene cyhexadiene13  
801 C6H8 1,4-Cyclohexadiene cyhexadiene14  
802 C6H8 3-Methylenecyclopentene c930267  
803 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
804 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
805 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
806 C6H10 1,3-Hexadiene, (E)- hexdi13e  
807 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
808 C6H10 1,4-Hexadiene, (E)- hexdi14t  
809 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
810 C6H10 1,5-Hexadiene c592427  
811 C6H10 1-Butyne, 3,3-dimethyl- c917920  
812 C6H10 1-Hexyne hexyne1  
813 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
814 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
815 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
816 C6H10 2-Hexyne c764352  
817 C6H10 3-Hexyne hexyne3  
818 C6H10 cyclohexene cyclohexene  
819 C6H10 Cyclopentene, 1-methyl- c693890  
820 C6H10 Cyclopentene, 3-methyl- c1120623  
821 C6H10 Cyclopentene, 4-methyl- c1759815  
822 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
823 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
824 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
825 C6H12 (E)-2-Hexene e2hexene  
826 C6H12 (E)-3-methylpent-2-ene c616126  
827 C6H12 (E)-hex-3-ene e3hexene  
828 C6H12 (Z)-3-methylpent-2-ene c922623  
829 C6H12 (Z)-hex-2-ene z2hexene  
830 C6H12 (Z)-hex-3-ene z3hexene  
831 C6H12 2,3-dimethylbut-1-ene c563780  
832 C6H12 2,3-dimethyl-but-2-ene tmeet  
833 C6H12 3-methylenepentane c760214  
834 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
835 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
836 C6H12 Cyclohexane cyclohexane  
837 C6H12 Cyclopentane, methyl- c96377  
838 C6H12 Ethylcyclobutane c4806615  
839 C6H12 hex-1-ene hexene1  
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 MgSO4 Magnesium Sulfate mgso4  
879 C2H2O4 Oxalic Acid oxalic  
880 C2H3NO3 Oxamic acid oxamic  
881 C4H4O2 2(5H)-Furanone furanone  
882 C4H4O2 2-Oxetanone, 4-methylene- c674828  
883 C2H4N2O2 Oxalamide oxalamide  
884 C2H4N2S2 Ethanedithioamide c79403  
885 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
886 C3H4S3 1,3-Dithiolane-2-thione c822388  
887 C2H4O4 Formic acid dimer fadimer  
888 C4H5NO 3-Methylisoxazole isox3m  
889 C4H5NO Isoxazole, 5-methyl- c5765446  
890 C4H5NS 4-Methylthiazole c693958  
891 C2H5NO3 Nitric acid, ethyl ester c625581  
892 C5H6O 2-methylfuran furan2m  
893 C5H6O 3-Methylfuran furan3m  
894 C5H6S Thiophene, 2-methyl- c554143  
895 C5H6S Thiophene, 3-methyl- c616444  
896 C4H6O2 2,3-Butanedione c431038  
897 C4H6O2 2-Propenoic acid, methyl ester c96333  
898 C4H6O2 Crotonic Acid crot  
899 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
900 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
901 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
902 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
903 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
904 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
905 C4H6OS Vinyl sulfoxide c1115157  
906 CH6N4S Carbonothioic dihydrazide thiacarb  
907 C2H6N2O2 (E)-Azodioxymethane c37765154  
908 C2H6N2O2 Dimethylnitroamine c4164287  
909 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
910 C2H6O3S Sulfurous acid, dimethyl ester c616422  
911 C4H7NO 2-Pyrrolidinone c616455  
912 C4H7NO Ethoxyacetonitrile etoaccn  
913 C4H7NO Methacrylamide c79390  
914 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
915 HCONH2CN2H4 formamide aminomethanimine dimer d13  
916 C3H7ONO Propyl nitrite prono  
917 CH3CH(CH3)ONO Isopropyl nitrite c541424  
918 CH3CH(NH2)COOH Alanine alanine  
919 CH3NHCH2COOH Sarcosine sarcosine  
920 NH2CH2CH2COOH β–alanine betaalanine  
921 NH2COOC2H5 Urethane urethane  
922 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
923 C5H8O Cyclopentanone c120923  
924 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
925 C5H8O Methyl cyclopropyl ketone c765435  
926 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
927 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- c96311  
928 NH2CONHC2H5 Urea, ethyl- c625525  
929 C4H8O2 1,3-Dioxane dioxan13  
930 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
931 C4H8O2 1,4-Dioxane dioxan14  
932 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
933 C4H8OS s-Ethyl thioacetate c625605  
934 C3H8O3 1,2,3-Propanetriol glycerin  
935 C3H8O2S (Methylsulfonyl)ethane c594434  
936 C4H9NO Butanamide c541355  
937 C4H9NO Propanamide, 2-methyl- c563837  
938 C5H10O 2-Butanone, 3-methyl- c563804  
939 C5H10O 2H-Pyran, tetrahydro- c142687  
940 C5H10O 2-methylbutyraldehyde 2meba  
941 C5H10O 2-Pentanone mpk  
942 C5H10O 3-Pentanone dek  
943 C5H10O Cyclopentanol c96413  
944 C5H10O Oxetane, 3,3-dimethyl- c6921353  
945 C5H10O Pentanal pal  
946 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
947 C5H10S 3-Ethylthio-1-propene c5296628  
948 C5H10S Cyclopentanethiol c1679078  
949 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
950 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
951 C4H10O2 1,1-Dimethoxyethane c534156  
952 C4H10O2 1,3-Butanediol budiol13  
953 C4H10O2 1,4-Butanediol budiol14  
954 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
955 C4H10OS Diethyl sulfoxide c70291  
956 C4H10S2 1,4-Butanedithiol budisl14  
957 C4H11NO Diethylhydroxylamine c3710847  
958 C5H12O 1-Butanol, 2-methyl- c137326  
959 C5H12O 1-Butanol, 3-methyl- c123513  
960 C5H12O 1-Pentanol pentanol1  
961 C5H12O 2-Butanol, 3-methyl- c598754  
962 C5H12O 2-Pentanol peol2  
963 C5H12O 3-Pentanol pentan3ol  
964 C5H12O Butane, 1-methoxy- meobu  
965 C5H12O Propane, 1-ethoxy- proet  
966 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
967 C5H12S 1-Butanethiol, 2-methyl- c1878188  
968 C5H12S 1-Butanethiol, 3-methyl- c541311  
969 C5H12S 1-Pentanethiol c110667  
970 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
971 C5H12S 2-Butanethiol, 2-methyl- c1679090  
972 C5H12S 2-Butanethiol, 3-methyl- c2084186  
973 C5H12S Butane, 1-(methylthio)- c628295  
974 C5H12S Ethyl propyl sulfide c4110503  
975 C5H12S Propane, 2-(ethylthio)- c5145993  
976 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
977 ClCOClCO Oxalyl chloride oxcl  
978 CF3CN Acetonitrile, trifluoro- cf3cn  
979 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
980 B2F4 Diboron tetrafluoride b2f4  
981 B2Cl4 Diboron tetrachloride b2cl4  
982 C2F4 Tetrafluoroethylene c2f4  
983 C2F4+ Tetrafluoroethylene cation c2f4+  
984 C2FCl3 fluorotrichloroethene c2fcl3  
985 C2Cl4 Tetrachloroethylene c2cl4  
986 C2Br4 tetrabromoethene c2br4  
987 CF3OF Trifluoromethylhypofluorite cf3of  
988 SOF4 Sulfur tetrafluoride oxide sof4  
989 PF5 Phosphorus pentafluoride pf5  
990 AsF5 Arsenic pentafluoride asf5  
991 PCl5 Phosphorus pentachloride pcl5  
992 SF5+ pentafluoro sulfur cation sf5+  
993 SbCl5 Antimony pentachloride sbcl5  
994 BrF5 bromine pentafluoride brf5  
995 ClF5 chlorinepentafluoride clf5  
996 IF5 pentafluoroiodine if5  
997 CF3CHO trifluoroacetaldehyde cf3cho  
998 CCl3CHO trichloroacetaldehyde ccl3cho  
999 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- chfclchclf  
1000 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
1001 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
1002 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
1003 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR chfclchfcl  
1004 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
1005 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane c2h2cl2f2  
1006 CF3COOH trifluoroacetic acid cf3cooh  
1007 C4H3ClO Furan, 2-chloro fur2cl  
1008 C4H3ClO Furan,3-chloro fur3cl  
1009 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
1010 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
1011 C4H8Cl2 1,4-Dichlorobutane c110565  
1012 C4H8Cl2 Butane, 1,2-dichloro- c616217  
1013 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
1014 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
1015 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
1016 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
1017 C5H11Cl Pentane, 1-chloro- pencl1  
1018 C6H5CH2 benzyl radical benzyl  
1019 C6H5CH3 toluene toluene  
1020 C7H8 cycloheptatriene cht  
1021 C7H8 Norbornadiene norbor  
1022 C7H8 Quadricyclane qucy  
1023 C7H12 Norbornane nor  
1024 C7H14 cycloheptane c7h14  
1025 C7H16 2-methylhexane 2mhex  
1026 C7H16 3-methylhexane hex3m  
1027 C7H16 heptane heptane  
1028 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
1029 C6H7N 2-Methylpyridine mp  
1030 C6H5NH2 aniline aniline  
1031 C6H13N 2-Methylpiperidine pip2m  
1032 C6H13N cyclohexanamine cham  
1033 C6H15N triethylamine tea  
1034 N2O5 Dinitrogen pentoxide n2o5  
1035 C4H2O3 Maleic Anhydride malan  
1036 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
1037 C5H4O2 furfural furfural  
1038 C6H5O phenoxy radical phenoxy  
1039 C5H5NO 2(1H)-Pyridinone c72762006  
1040 C5H5NO 2(3H)-Pyridinone c9000048  
1041 C5H5NO 2(5H)-Pyridinone c9000037  
1042 C5H5NO 2-Pyridinol c109104  
1043 C5H5NO 3(2H)-Pyridinone c9000004  
1044 C5H5NO 3(4H)-Pyridinone c9000026  
1045 C5H5NO 3(6H)-Pyridinone c9000015  
1046 C5H5NO 3-Pyridinol c109002  
1047 C5H5NO 4(1H)-Pryidinone c9000060  
1048 C5H5NO 4(3H)-Pryidinone c9000059  
1049 C5H5NO 4-Pyridinol c626642  
1050 C6H5OH phenol phenol  
1051 C6H6O 2,4-Cyclohexadienone c24599573  
1052 C6H6O 2,5-Cyclohexadienone c5664335  
1053 C6H5SH Benzenethiol phsh  
1054 HO2CCHNH2CH2OH Serine serine  
1055 C5H8O2 Acetylacetone acac  
1056 C4H8O2S Sulfolane sulfolane  
1057 CH(C2H3)3 trivinyl methane tvm  
1058 C6H10O cyclohexanone chexo  
1059 C6H12O hexanal c6h12o  
1060 C6H12O Oxepane oxepane  
1061 C3H7OC3H7 di-n-propyl ether propr  
1062 CF3COCl trifluoroacetyl chloride cf3cocl  
1063 PF6 Hexafluorophosphate neutral pf6  
1064 PF6- Hexafluorophosphate ion pf6-  
1065 SeF6 Selenium hexafluoride sef6  
1066 CF3CHF2 pentafluoroethane cf3chf2  
1067 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
1068 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
1069 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
1070 CCl3CHCl2 pentachloroethane ccl3chcl2  
1071 C6H5F Fluorobenzene bzf  
1072 C6H5Cl chlorobenzene bzcl  
1073 C6H5Br bromobenzene bzbr  
1074 C8H6 Calicene calicene  
1075 C6H5CCH phenylacetylene phac  
1076 C8H6 benzocyclobutadiene bcbd  
1077 C8H6 Pentalene pentalene  
1078 C6H5CHCH2 Styrene styrene  
1079 C8H8 cubane cubane  
1080 C8H8 cyclooctatetraene cot  
1081 C6H5CH2CH3 Ethylbenzene etbz  
1082 CH3C6H4CH3 meta-xylene mxylene  
1083 CH3C6H4CH3 paraxylene pxylene  
1084 C8H14 Bicyclo[2.2.2]octane bico222  
1085 C8H16 cyclooctane cyclooct  
1086 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1087 C8H18 Octane c8h18  
1088 C6H5CN phenyl cyanide phcn  
1089 C6H12N2 Triethylenediamine ted  
1090 C4O4-- squarate dianion c4o4--  
1091 S8 Octasulfur s8  
1092 C6H4O2 parabenzoquinone pbq  
1093 C4H4N2O2 Uracil uracil  
1094 C6H5OCH3 Anisole anisole  
1095 C5H9NO2 Proline proline  
1096 C6H12O2 Methyl pivalate c598981  
1097 C6H12O2 Hexanoic acid hexa  
1098 C4F4 tetrafluorcyclobutadiene c4f4  
1099 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1100 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1101 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1102 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1103 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1104 C2F6 hexafluoroethane c2f6  
1105 IF7 Iodine heptafluoride if7  
1106 C6H4F2 metadifluorobenzene mdfb  
1107 C6H4F2 orthodifluorobenzene odfb  
1108 C6H4F2 1,4-difluorobenzene pdfb  
1109 C6H4Cl2 1,2-dichlorobenzene dcb12  
1110 C6H4Cl2 1,3-dichlorobenzene dcb13  
1111 C6H4Cl2 1,4-dichlorobenzene dcb14  
1112 C9H8 Indene indene  
1113 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1114 C9H12 n-propyl benzene prbz  
1115 C9H20 Nonane nonane  
1116 C(CN)4 tetracyanomethane c5n4  
1117 C5H4N4 purine purine  
1118 C8H7N Indole indole  
1119 C3H3N3O3 cyanuric acid cyanuric  
1120 C6H5NO2 Nitrobenzene c6h5no2  
1121 C6H5COOH benzoic acid benzo  
1122 CH3COC6H5 acetophenone acph  
1123 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1124 C6H3F3 Benzene trifluoride 123 bzf3a  
1125 C8H18O 1-Octanol octanol  
1126 C10H8 Azulene azu  
1127 C10H8 naphthalene naph  
1128 C10H10 bullvalene bullv  
1129 C10H16 adamantane adamantane  
1130 C6N4 Tetracyanoethylene tcne  
1131 C6N4- tetracyanoethylene anion tcne-  
1132 C10H22 Decane decane  
1133 C4F6 perfluorobutadiene c4f6  
1134 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1135 C3F8 perfluoropropane c3f8  
1136 Fe(CO)5 Iron pentacarbonyl ipc  
1137 Fe(C5H5)2 ferrocene fecp2  
1138 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1139 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1140 C12H8 Acenaphthylene acenaph  
1141 C12H8 biphenylene biph  
1142 C12H10 biphenyl biphenyl  
1143 C12H10 Heptalene heptalene  
1144 C6H12O6 Inositol inositol  
1145 C6F6 hexafluorobenzene c6f6  
1146 S2F10 disulphur decafluoride s2f10  
1147 C13H10 Fluorene fluorene  
1148 C14H10 Anthracene anth  
1149 C14H10 Phenanthrene phenanthrene  
1150 C14H14 Bibenzyl bibenzyl  
1151 C12H10N2 azobenzene azobenzene  
1152 C6H5COC6H5 benzophenone benzophenone  
1153 C16H10 Pyrene pyrene  
1154 C18H12 Tetracene tetracene  
1155 C19H16 Triphenylmethane tpm  
1156 C24H12 Coronene coronene  
1157 C60 Buckminsterfullerene c60