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List of which calculations are completed at B3LYP /aug-cc-pVQZ

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count Species Name State Conformation
1 D Deuterium atom 1SKh
2 H Hydrogen atom 1SKh
3 H- Hydrogen atom anion 2SKh
4 H+ Hydrogen atom cation  Kh
5 D2 Deuterium diatomic 1ΣgD∞h
6 H2 Hydrogen diatomic 1ΣgD∞h
7 H2- hydrogen diatomic anion 2Σu+D∞h
8 H2+ Hydrogen cation 2Σg+D∞h
9 HD Deuterium hydride 1ΣgD∞h
10 He Helium atom 1SKh
11 He Helium atom   
12 He+ Helium atom cation 2SKh
13 HeH+ Helium hydride cation 1ΣC∞v
14 He2+ helium diatomic cation 2ΣuD∞h
15 Li Lithium atom 2SKh
16 Li- Lithium atom anion 1SKh
17 Li+ Lithium atom cation 1SKh
18 Na Sodium atom 2SKh
19 Na- Sodium atom anion 1SKh
20 Na+ Sodium atom cation 1SKh
21 LiH Lithium Hydride 1ΣC∞v
22 LiH- lithium hydride anion 2ΣC∞v
23 LiH+ lithium hydride cation 2ΣC∞v
24 NaH sodium hydride 1ΣC∞v
25 NaH- sodium hydride anion 2ΣC∞v
26 NaH+ sodium hydride cation 2ΣC∞v
27 Be Beryllium atom 1SKh
28 Be- Beryllium atom anion 2PKh
29 Be+ Beryllium atom cation 2SKh
30 Mg Magnesium atom 1SKh
31 Mg- Magnesium atom anion 2PKh
32 Mg+ Magnesium atom cation 2SKh
33 BeH beryllium monohydride 2ΣC∞v
34 BeH- berylium monohydride anion 1ΣC∞v
35 BeH+ beryllium monohydride cation 1ΣC∞v
36 MgH magnesium monohydride 2ΣC∞v
37 MgH- magnesium monohydride anion 1ΣC∞v
38 MgH+ magnesium monohydride cation 1ΣC∞v
39 TiH Titanium monohydride 4ΦC∞v
40 ZnH+ Zinc, protonated   
41 BeH2 beryllium dihydride 1ΣgD∞h
42 BeH2+ Beryllium dihydride cation 2ΣC∞v
43 BeH2+ Beryllium dihydride cation 2ΣuD∞h
44 BeH2+ Beryllium dihydride cation   
45 MgH2 magnesium dihydride 1ΣgD∞h
46 B Boron atom 2PKh
47 B Boron atom 4PKh
48 B- Boron atom anion 3PKh
49 B+ Boron atom cation 1SKh
50 Al Aluminum atom 2PKh
51 Al- Aluminum atom anion 3PKh
52 Al+ Aluminum atom cation 1SKh
53 Sc Scandium atom 2DKh
54 Sc+ Scandium cation 3DKh
55 Ga Gallium atom 2P 
56 Ga- Gallium atom anion 3POh
57 Ga+ Gallium atom cation 1S 
58 BH Boron monohydride 1ΣC∞v
59 BH Boron monohydride 3ΠC∞v
60 BH- boron monohydride anion 2ΠC∞v
61 BH- boron monohydride anion 4ΣC∞v
62 BH+ boron monohydride cation 2ΣC∞v
63 AlH aluminum monohydride 1ΣC∞v
64 AlH- aluminum monohydride anion 2ΠC∞v
65 AlH+ aluminum monohydride cation 2ΣC∞v
66 ScH Scandium monohydride 1ΣC∞v
67 GaH Gallium monohydride 1ΣC∞v
68 GaH+ Gallium monohydride cation 2ΣC∞v
69 BH2 boron dihydride 2A1C2v
70 BH2- boron dihydride anion 3B1C2v
71 BH2- boron dihydride anion 1A1C2v
72 BH2+ Boron dihydride cation 1ΣgD∞h
73 AlH2 aluminum dihydride 2A1C2v
74 AlH2- aluminum dihydride anion 1A1C2v
75 AlH2+ aluminum dihydride cation 1ΣgD∞h
76 BH3 boron trihydride 1A1'D3h
77 BH3- boron trihydride anion 2A2"D3h
78 BH3+ boron trihydride cation 2B2C2v
79 BH3+ boron trihydride cation  C2v
80 AlH3 aluminum trihydride 1A1'D3h
81 AlH3- aluminum trihydride anion 2A2"D3h
82 AlH3- aluminum trihydride anion  C3v
83 AlH3+ aluminum trihydride cation 2ED3h
84 AlH3+ aluminum trihydride cation 2A1C2v
85 ScH3 Scandium trihydride 1A1'D3h
86 ScH3 Scandium trihydride 1A1C3v
87 GaH3 Gallium trihydride 1A1'D3h
88 BH4 borohydride 2B2C2v
89 BH4- borohydride anion 1A1Td
90 C Carbon atom 3P0Kh
91 C Carbon atom 3P1Kh
92 C- Carbon atom anion 4SKh
93 C- Carbon atom anion 2DKh
94 C+ Carbon atom cation 2PKh
95 Si Silicon atom 3PKh
96 Si Silicon atom 1SKh
97 Si- Silicon atom anion 4SKh
98 Si+ Silicon atom cation 2PKh
99 Ge Germanium atom 3PKh
100 Ge- Germanium anion 4SKh
101 Ge+ Germanium cation 2PKh
102 CH Methylidyne 2Π1/2C∞v
103 CH Methylidyne 4Σ-C∞v
104 CH- methylidyne anion 3ΣC∞v
105 CH+ Methylidyne cation 1ΣC∞v
106 SiH Silylidyne 2ΠC∞v
107 SiH- silicon monohydride anion 3ΣC∞v
108 SiH+ silicon monohydride cation 1ΣC∞v
109 GeH germylidene 2ΠC∞v
110 GeH+ Germaniun monohyrdide cation 1ΣC∞v
111 CH2 Methylene 3B1C2v
112 CH2 Methylene 3ΣGD∞h
113 CH2 Methylene 1A1C2v
114 CH2- methylene anion 2B1C2v
115 CH2+ methylene cation 2A1C2v
116 CH2+ methylene cation 2ΠD∞h
117 SiH2 silicon dihydride 1A1C2v
118 SiH2 silicon dihydride 3B1C2v
119 SiH2- silicon dihydride anion 2B1C2v
120 SiH2+ silicon dihydride cation 2A1C2v
121 GeH2 germylene 1A1C2v
122 GeH2- germylene anion 2B1C2v
123 CH3 Methyl radical 2A1D3h
124 CH3- methyl anion 1A1C3v
125 CH3+ methyl cation 1A1'D3h
126 SiH3 Silyl radical 2A1C3v
127 SiH3- Silyl anion 1A1C3v
128 SiH3+ Silyl cation 1A1'D3h
129 GeH3 Germyl radical 2A1C3v
130 GeH3+ germyl cation 1A1'D3h
131 CD4 methane-d4 1A1Td
132 CH2D2 methane-d2 1A1C2v
133 CH3D methane-d 1A1C3v
134 CH4 Methane 1A1Td
135 CH4+ Methane cation 2B1C2v
136 CH4+ Methane cation 2T2Td
137 CH4+ Methane cation 2B2D2d
138 CHD3 methane-d3 1A1C3v
139 SiH2D2 silane-d2   
140 SiH4 Silane 1A1Td
141 GeH4 Germane 1A1Td
142 SiH5+ Silane, protonated   
143 N Nitrogen atom 4SKh
144 N- Nitrogen atom anion 3SKh
145 N+ Nitrogen atom cation 3PKh
146 P Phosphorus atom 4SKh
147 P- Phosphorus atom anion 3PKh
148 P+ Phosphorus atom cation 3PKh
149 V Vanadium atom 4FKh
150 V+ Vanadium atom cation 5DKh
151 As Arsenic atomic 4SKh
152 As- Arsenic anion 3PKh
153 As+ Arsenic cation 3PKh
154 NH Imidogen 3Σ-C∞v
155 NH Imidogen 1Σ+C∞v
156 NH- Imidogen anion 2ΠC∞v
157 NH+ imidogen cation 2ΠC∞v
158 PH phosphorus monohydride 3Σ-C∞v
159 PH phosphorus monohydride 1ΔC∞v
160 PH- phosphorus monohydride anion 2ΠC∞v
161 PH+ phosphorus monohydride cation 2ΠC∞v
162 AsH Arsenic monohydride 3ΣC∞v
163 AsH Arsenic monohydride 1ΣC∞v
164 AsH+ Arsenic monohydride cation 2ΠC∞v
165 ND2 Amidogen-d2 2B1C2v
166 NH2 Amino radical 2B1C2v
167 NH2- amino anion 1A1C2v
168 NH2+ Amino cation 3B1C2v
169 NH2+ Amino cation 1A1C2v
170 PH2 Phosphino radical 2B1C2v
171 PH2- Phosphino anion 1A1C2v
172 PH2+ Phosphino cation 1A1C2v
173 AsH2 Arsenic dihydride 2A1C2v
174 AsH2+ Arsenic dihydride cation 1A1C2v
175 ND3 Ammonia-d3 1A1C3v
176 NH3 Ammonia 1A1C3v
177 NH3- Ammonia anion 2A1C3v
178 NH3+ ammonia cation 2A2"D3h
179 PH3 Phosphine 1A1C3v
180 PH3+ Phosphine cation 2A1C3v
181 AsH3 Arsine 1A1C3v
182 AsH3+ Arsine cation 2A1C3v
183 AsH4+ Arsonium   
184 NH4 Ammonium radical   
185 NH4+ ammonium cation 1A1Td
186 PH4 Phosphoranyl radical   
187 PH4+ phosphonium cation   
188 O Oxygen atom 3SKh
189 O- Oxygen atom anion 2PKh
190 O+ Oxygen atom cation 4SKh
191 S Sulfur atom 3PKh
192 S Sulfur atom   
193 S- Sulfur atom anion 2PKh
194 S+ Sulfur atom cation 4SKh
195 Se Selenium atom 3PKh
196 Se- Selenium atom anion 2PKh
197 Se+ Selenium atom cation 4SKh
198 DO Hydroxyl-d 2ΠC∞v
199 OH Hydroxyl radical 2ΠC∞v
200 OH- hydroxide anion 1ΣC∞v
201 OH+ hydoxyl cation 3ΣC∞v
202 OH+ hydoxyl cation 1ΣC∞v
203 DS Mercapto-d 2ΠC∞v
204 HS Mercapto radical 2ΠC∞v
205 HS- mercapto anion 1ΣC∞v
206 HS+ sulfur monohydride cation 3ΣC∞v
207 CrH Chromium hydride 6ΣC∞v
208 CrH+ Chromium hydride cation 5ΣC∞v
209 HSe Selenium monohydride 2ΠC∞v
210 HSe- selenium monohydride anion 1ΣC∞v
211 HSe+ selenium monohydride cation 3ΣC∞v
212 HSe+ selenium monohydride cation 1ΣC∞v
213 D2O Deuterium oxide 1A1C2v
214 H2O Water 1A1C2v
215 H2O- water anion 2A1C2v
216 H2O- water anion 2A'Cs
217 H2O+ water cation 2B1C2v
218 HDO Water-d1 1A1C2v
219 D2S Hydrogen sulfide-d2 1A1C2v
220 H2S Hydrogen sulfide 1A1C2v
221 H2S- Hydrogen sulfide anion 2A'Cs
222 H2S+ Hydrogen sulfide cation 2B1C2v
223 H2Se Hydrogen selenide 1A1C2v
224 H2Se+ Hydrogen selenide cation 2B1C2v
225 H3O+ hydronium cation 1A1C3v
226 H3S+ Sulfonium cation 1A1C3v
227 H3Se+ Hydrogen Selenide, protonated 1A1C3v
228 F Fluorine atom 2PKh
229 F- Fluorine atom anion 1SKh
230 F+ Fluorine atom cation 3SKh
231 F+ Fluorine atom cation 1DKh
232 Cl Chlorine atom 2PKh
233 Cl- Chlorine atom anion 1SKh
234 Cl+ Chlorine atom cation 3PKh
235 Cl+ Chlorine atom cation 1DKh
236 Br Bromine atom 2PKh
237 Br- Bromine atom anion 1SKh
238 Br+ Bromine atom cation 3PKh
239 DF Hydrofluoric acid-d 1ΣC∞v
240 HF Hydrogen fluoride 1ΣC∞v
241 HF- hydrogen fluoride anion 2ΣC∞v
242 HF+ hydrogen fluoride cation 2ΠC∞v
243 DCl Hydrochloric acid-d 1ΣC∞v
244 HCl Hydrogen chloride 1ΣC∞v
245 HCl- hydrogen chloride anion 2ΣC∞v
246 HCl+ hydrogen chloride cation 2ΠC∞v
247 HBr hydrogen bromide 1ΣC∞v
248 HBr- hydrogen bromide anion 2ΣC∞v
249 HBr+ hydrogen bromide cation 2ΠC∞v
250 H2Cl+ dihydrogen monochloride cation 1A1C2v
251 H2Br+ protonated hydrogen bromide 2A1C2v
252 Ne Neon atom 1SKh
253 Ne Neon atom   
254 Ne- Neon atom anion 2SKh
255 Ne+ Neon atom cation 2PKh
256 Ar Argon atom 1SKh
257 Ar- Argon atom anion 2SKh
258 Ar+ Argon atom cation 2PKh
259 Kr Krypton atom 1SKh
260 Kr+ Krypton cation 2PKh
261 HeLi+ Helium Lithium cation   
262 NeH neon hydrogen 2ΣC∞v
263 NeH+ neon hydrogen cation 1ΣC∞v
264 ArH+ Argon hydride cation 1ΣC∞v
265 KrH+ Protonated Krypton 1ΣC∞v
266 H2Ar H2 Ar dimer 1ΣC∞v
267 Li2 Lithium diatomic 1ΣgD∞v
268 Li2- lithium diatomic anion 2ΣuD∞h
269 Li2+ lithium diatomic cation 2ΣgD∞h
270 NaLi lithium sodium 1ΣC∞v
271 NaLi- lithium sodium anion 2ΣC∞v
272 NaLi+ lithium sodium cation 2ΣC∞v
273 Na2 Sodium diatomic 1ΣgD∞h
274 Na2- sodium diatomic anion 2ΣuD∞h
275 Na2+ sodium diatomic cation 2ΣgD∞h
276 LiBe Lithium Beryllium 2ΣC∞v
277 LiMg Lithium magnesium 2ΣC∞v
278 NaBe Sodium Beryllium 2ΣC∞v
279 NaMg Sodium Magnesium 2ΣC∞v
280 Be2 Beryllium diatomic 1ΣgD∞h
281 Be2 Beryllium diatomic 3ΠgD∞h
282 Be2- Beryllium diatomic anion 2ΠuD∞h
283 Be2+ Beryllium diatomic cation 2ΣuD∞h
284 BeMg Beryllium Magnesium 1ΣC∞v
285 Mg2 Magnesium diatomic 1ΣgD∞h
286 Mg2- magnesium diatomic anion 2ΠUD∞h
287 Mg2+ magnesium diatomic cation 2ΣuD∞h
288 LiB Lithium boride 3ΠC∞v
289 LiAl Lithium Aluminum   
290 NaAl Sodium aluminum 1ΣC∞v
291 BeB Beryllium monoboride 2ΠC∞v
292 B2 Boron diatomic 3ΣgD∞h
293 B2 Boron diatomic 1ΣgD∞h
294 B2 Boron diatomic 5ΣuD∞h
295 B2- Boron diatomic anion 4ΣgD∞h
296 B2+ Boron diatomic cation 2ΠD∞h
297 BAl Boron Aluminum 3ΣC∞v
298 Al2 Aluminum diatomic 3ΣgD∞h
299 Al2 Aluminum diatomic 1ΣgD∞h
300 BGa Boron Gallium 3ΣC∞v
301 AlGa Aluminum Gallium 3ΣC∞v
302 AlGa Aluminum Gallium 1ΣC∞v
303 Ga2 Gallium diatomic 3Piu 
304 HBBH Diborane(2) 3ΣGD∞h
305 LiBH4 Lithium borohydride 1A1C3v
306 B2H4 Diborane(4) D2d 1A1D2d
307 HBHHBH Diborane(4) C2V 1A1C2v
308 B2H6 Diborane 1AgD2h
309 B2H6+ Diborane cation   
310 Al2H6 dialane 1AGD2h
311 Ga2H6 digallane 1AGD2h
312 LiC Lithium Carbide 4ΣC∞v
313 BeC Beryllium Carbide 3Σ-C∞v
314 BeC Beryllium Carbide   
315 BC boron monocarbide 4Σ-C∞v
316 BC boron monocarbide 2ΠC∞v
317 BC- boron monocarbide anion 3ΠuC∞v
318 BC- boron monocarbide anion 1Σg+C∞v
319 BC+ boron monocarbide cation 3ΣC∞v
320 BC+ boron monocarbide cation 1ΣC∞v
321 AlC Aluminum carbide 4ΣC∞v
322 BSi Boron silicide 4ΣC∞v
323 BSi Boron silicide 2ΣC∞v
324 C2 Carbon diatomic 1Σg+D∞h
325 C2 Carbon diatomic 3ΠuD∞h
326 C2- carbon diatomic anion 2ΣgD∞h
327 C2+ carbon diatomic cation 4ΣgD∞h
328 C2+ carbon diatomic cation 2ΠD∞h
329 SiC silicon monocarbide 3ΣC∞v
330 SiC silicon monocarbide 1ΣC∞v
331 SiC- silicon monocarbide anion 2ΣgC∞v
332 SiC+ silicon monocarbide cation 2ΠC∞v
333 Si2 Silicon diatomic 3ΣgD∞h
334 Si2 Silicon diatomic 1ΣgD∞h
335 Si2- silcon diatomic anion 2ΣgD∞h
336 Si2+ silcon diatomic cation 2ΠD∞h
337 GeC Germanium monocarbide 1ΣC∞v
338 GeC Germanium monocarbide   
339 SiGe Silicon Germanium   
340 Ge2 Germanium diatomic 3ΣgD∞h
341 Ge2 Germanium diatomic 1ΣGD∞h
342 C2H Ethynyl radical 2ΣC∞v
343 C2H- Ethynyl anion 1ΣC∞v
344 C2H+ Ethynyl cation 3ΠC∞v
345 C2H+ Ethynyl cation 1ΣC∞v
346 C2H2 Acetylene 1ΣgD∞h
347 C2H2+ acetylene cation 2ΠuD∞h
348 C2H2+ acetylene cation   
349 CCH2 vinylidene 1A1C2v
350 CCH2 vinylidene 3B2C2v
351 H2CC- vinylidene anion   
352 HCCH- acetylene anion   
353 HCCH- acetylene anion   
354 Si2H2 disilyne   
355 Si2H2 disilyne   
356 Si2H2 disilyne   
357 Si2H2 disilyne   
358 CH3Li methyl lithium 1A1C3v
359 CH2BH methyleneborane 1A1C2v
360 C2H3 vinyl 2A'Cs
361 C2H3- vinyl anion 1A'Cs
362 C2H3+ vinyl cation 1A1C2V bridging H
363 C2H3+ vinyl cation 1A1C2V HCCH2
364 C2H4 Ethylene 1AgD2h
365 C2H4- Ethylene anion 2B2gD2h
366 C2H4- Ethylene anion 2AgC2h
367 C2H4+ Ethylene cation 2B3uD2h
368 C2H4+ Ethylene cation 2B3D2
369 CH3CH methylmethylene 3A"Cs
370 CH2SiH2 silaethylene 1A1C2v
371 Si2H4 Disilene   
372 Si2H4 Disilene   
373 Si2H4 Disilene   
374 CH3BH2 methylborane 1A'Cs
375 C2H5 Ethyl radical 2A'Cs
376 C2H5- Ethyl anion 1A'Cs
377 C2H5+ Ethyl cation 1A1C2v
378 C2H6 Ethane 1A1gD3d
379 C2H6 Ethane 1A1'D3h
380 C2H6+ ethane cation 2BgC2h
381 C2H6+ ethane cation 2AgCi
382 CH3SiH3 methyl silane 1A1C3
383 Si2H6 disilane 1EuD3d
384 GeH3CH3 methyl germane 1A1C3v
385 C2H7+ Ethane, protonated 1AC2
386 LiN Lithium Nitride 3ΣC∞v
387 LiN Lithium Nitride 1ΣC∞v
388 LiN+ Lithium Nitride cation 4ΣC∞v
389 LiP Lithium monophosphide   
390 LiP Lithium monophosphide   
391 BeN Beryllium mononitride 4ΣC∞v
392 BeN Beryllium mononitride 2ΠC∞v
393 BeN- Beryllium mononitride anion 1ΣC∞v
394 BeN+ Beryllium mononitride cation 3ΣC∞v
395 BeN+ Beryllium mononitride cation 1ΣC∞v
396 MgN Magnesium Nitride   
397 MgN Magnesium Nitride   
398 BN- boron nitride anion 2ΣC∞v
399 AlN- aluminum mononitride anion 2ΣC∞v
400 AlN+ aluminum mononitride cation 2ΠC∞v
401 BP Boron monophosphide 3ΠC∞v
402 BP Boron monophosphide 1ΣC∞v
403 AlP Aluminum monophosphide 3ΣC∞v
404 AlP Aluminum monophosphide 3ΠC∞v
405 AlP Aluminum monophosphide 1ΣC∞v
406 GaN Gallium mononitride 3ΠC∞v
407 GaN Gallium mononitride 1ΣC∞v
408 GaP Gallium monophosphide 3ΣC∞v
409 GaP Gallium monophosphide 1ΣC∞v
410 GaAs Gallium arsenide 3Π 
411 GaAs Gallium arsenide 1Σ 
412 BN boron nitride 3ΠC∞v
413 BN boron nitride 1ΣC∞v
414 BN+ boron nitride cation 2ΠC∞v
415 AlN Aluminum nitride 3ΠiC∞v
416 AlN Aluminum nitride 1ΣC∞v
417 CN Cyano radical 2ΣC∞v
418 CN- cyanide anion 1ΣC∞v
419 CN+ Cyano cation 1ΣC∞v
420 CP Carbon monophosphide 2ΣC∞v
421 CP+ carbon monophosphide cation 1ΣC∞v
422 SiN Silicon nitride 2ΣC∞v
423 SiN- silicon mononitride anion 1ΣC∞v
424 SiN+ silicon mononitride cation 3ΠC∞v
425 SiP Silicon monophosphide 2ΠC∞v
426 SiP- Silicon monophosphide anion 1ΣC∞v
427 SiP+ Silicon monophosphide cation 3ΣC∞v
428 SiP+ Silicon monophosphide cation 1ΣC∞v
429 N2 Nitrogen diatomic 1ΣgD∞h
430 N2 Nitrogen diatomic   
431 N2- nitrogen diatomic anion 2ΠgD∞h
432 N2+ diatomic nitrogen cation 2ΣgD∞h
433 PN Phosphorus mononitride 1ΣC∞v
434 PN- phosphorus nitride anion 2ΠC∞v
435 PN+ phosphorus nitride cation 2ΠC∞v
436 P2 Phosphorus diatomic 1ΣgD∞h
437 P2- phosphorus diatomic anion 2ΠgD∞h
438 P2+ phosphorus diatomic cation 2ΠUD∞h
439 AsN Arsenic mononitride 1ΣC∞v
440 AsP Arsenic monophosphide 1ΣC∞v
441 HNB hydrogen nitrogen boron 2ΣC∞v
442 HNC hydrogen isocyanide 1ΣC∞v
443 HCN Hydrogen cyanide 1ΣC∞v
444 HCN- Hydrogen cyanide anion 2A'Cs
445 HCN+ hydrogen cyanide cation 2ΠC∞v
446 HNC+ hydrogen isocyanide cation   
447 HCP Phosphaethyne 1ΣC∞v
448 HCP+ Phosphaethyne cation   
449 NNH+ Dinitrogen monohydride cation 1ΣC∞v
450 HPO Hydrogen phosphorus oxide 1A'Cs
451 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
452 LiNH2 lithium amide   
453 HBNH Boranimine 1ΣC∞v
454 CNH2 Aminomethylidyne radical 2B2C2v
455 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
456 H2CN Dihydrogen cyanide radical 2B2C2v
457 H2CN+ hydrocyanonium cation 1A1C2v
458 HCNH methyleneazane 2A'CS cis
459 HCNH methyleneazane 2A'CS trans
460 HCNH+ N-protonated HCN 1ΣC∞v
461 H2NN Isodiazene   
462 N2H2 (E)-diazene 1AgC2h
463 N2H2 (Z)-Diazene 1A1C2v
464 N2H2+ trans-diazene cation 2AGC2h
465 CH2NH Methanimine 1A'Cs
466 CH2NH+ Methanimine cation   
467 CHNH2 aminomethylene   
468 CHNH2+ Aminocarbene cation   
469 CH2PH Phosphaethene 1A'Cs
470 BH2NH2 Boranamine   
471 CH2NH2+ methyleneamine cation 1A1C2v
472 N2H4 Hydrazine 1AC2
473 N2H4+ hydrazine cation 2AGC2h
474 P2H4 Diphosphine 1AC2
475 CH3NH2 methyl amine 1A'Cs
476 CH3NH2+ methyl amine cation 2A'Cs
477 CH3PH2 Methyl phosphine 1A'Cs
478 SiH3NH2 Silane, amino   
479 N2H5+ protonated hydrazine 1A'Cs
480 BH3PH3 borane phosphine   
481 BH3NH3 borane ammonia 1A1C3v
482 CH3NH3 methyl ammonium radical 2A1C3v
483 CH3NH3+ protonated methylamine 1A1C3v
484 CH3PH3+ methyl phosphine, protonated 1A1C3v
485 NH3NH3 Ammonia Dimer 1AgC2h
486 NH3NH3 Ammonia Dimer 1A'Cs
487 N2H7+ ammonia ammonium dimer   
488 LiO lithium oxide 2ΣC∞v
489 LiO- lithium oxide anion 1ΣC∞v
490 LiO- lithium oxide anion 3ΣC∞v
491 LiO+ lithium oxide cation 3ΣC∞v
492 LiO+ lithium oxide cation 1ΣC∞v
493 LiS Lithium monosulfide 2ΠC∞v
494 LiS+ Lithium sulfide cation 3ΣC∞v
495 NaO sodium monoxide 2ΣC∞v
496 NaS Sodium sulfide 2ΠC∞v
497 LiSe Lithium monoselenide   
498 BeO beryllium oxide 1ΣC∞v
499 BeO- Beryllium monoxide anion 2ΣC∞v
500 BeO+ Beryllium monoxide cation 2ΠC∞v
501 BeS beryllium sulfide 1ΣC∞v
502 MgO magnesium oxide 1Σ+C∞v
503 MgO- magnesium oxide anion 2ΣC∞v
504 MgO+ magnesium oxide cation 2ΠC∞v
505 MgS magnesium sulfide 1ΣC∞v
506 MgS- magnesium sulfide anion 2ΣC∞v
507 MgS+ magnesium sulfide cation 2ΠC∞v
508 ZnS Zinc sulfide 1Σ+C∞v
509 BO boron monoxide 2ΣC∞v
510 BO- boron monoxide anion 1ΣC∞v
511 AlO Aluminum monoxide 2ΣC∞v
512 AlO- Aluminum monoxide anion 1ΣC∞v
513 AlO+ aluminum monoxide cation 1ΣC∞v
514 BS boron sulfide 2ΣC∞v
515 BS- boron monosulfide anion 1ΣC∞v
516 BS+ boron monosulfide cation 1ΣC∞v
517 AlS Aluminum sulfide 2ΣC∞v
518 AlS- aluminum monosulfide anion 1ΣC∞v
519 AlS+ aluminum monosulfide cation 1ΣC∞v
520 ScO Scandium monoxide 2ΣC∞v
521 GaO Gallium monoxide 2ΣC∞v
522 GaS Gallium monosulfide   
523 BO+ boron monoxide cation 1ΣC∞v
524 CO Carbon monoxide 1ΣC∞v
525 CO Carbon monoxide 3ΠC∞v
526 CO- carbon monoxide anion 2ΠC∞v
527 CO+ carbon monoxide cation 2ΣC∞v
528 CS carbon monosulfide 1ΣC∞v
529 CS- carbon monosulfide anion 2ΠC∞v
530 SiO Silicon monoxide 1ΣC∞v
531 SiO- silicon monoxide anion 2ΠC∞v
532 SiO+ silicon monoxide cation 2ΣC∞v
533 SiS silicon monosulfide 1ΣC∞v
534 SiS- silicon monosulfide anion 2ΠC∞v
535 SiS+ silicon monosulfide cation 2ΣC∞v
536 TiO Titanium monoxide 3ΔC∞v
537 CSe Carbon monoselenide 1ΣC∞v
538 CSe- Carbon monoselenide anion 2ΠC∞v
539 CSe+ Carbon monoselenide cation 2ΣC∞v
540 GeO Germanium monoxide 1ΣC∞v
541 GeO+ Germanium monoxide cation 2ΣC∞v
542 GeS Germanium monosulfide 1ΣC∞v
543 SiSe Silicon Monoselenide   
544 SiSe+ Silicon Monoselenide cation   
545 GeSe Germanium monoselenide   
546 NO Nitric oxide 2ΠC∞v
547 NO- nitric oxide anion 3ΣC∞v
548 NO- nitric oxide anion 1ΔC∞v
549 NO+ nitric oxide cation 1ΣC∞v
550 NS Mononitrogen monosulfide 2ΠC∞v
551 NS- nitrogen sulfide anion 3ΣC∞v
552 NS- nitrogen sulfide anion 1ΣC∞v
553 NS+ nitrogen sulfide cation 1ΣC∞v
554 PO Phosphorus monoxide 2ΠC∞v
555 PO- phosphorus monoxide anion 3ΣC∞v
556 PO+ phosphorus monoxide cation 1ΣC∞v
557 PS phosphorus sulfide 2ΣC∞v
558 PS- phosphorus monosulfide anion 3ΣC∞v
559 PS- phosphorus monosulfide anion 1ΣC∞v
560 PS+ phosphorus monosulfide cation 1ΣC∞v
561 VO Vanadium monoxide 4Σ- 
562 NSe Nitrogen monoselenide 2ΠC∞v
563 AsS Arsenic monosulfide 2ΠC∞v
564 PSe Phosphorus monoselenide 2ΠC∞v
565 AsSe Arsenic monoselenide 2ΠC∞v
566 O2 Oxygen diatomic 3ΣgD∞h
567 O2 Oxygen diatomic 1ΔgD∞h
568 O2- oxygen diatomic anion 2ΠD∞h
569 O2-- dioxygen dianion   
570 O2+ diatomic oxygen cation 2ΠgD∞h
571 SO Sulfur monoxide 3ΣC∞v
572 SO Sulfur monoxide 1ΣC∞v
573 SO- sulfur monoxide anion 2ΠC∞v
574 SO+ sulfur monoxide cation 2ΠC∞v
575 S2 Sulfur diatomic 3ΣgD∞h
576 S2 Sulfur diatomic 1ΣD∞h
577 S2- sulfur diatomic anion 2ΠD∞h
578 S2+ sulfur diatomic cation 2ΠD∞h
579 SeO Selenium monoxide 3ΣC∞v
580 SeO Selenium monoxide 1?C∞v
581 SeO- selenium monoxide anion 2ΠC∞v
582 SeO+ selenium monoxide cation 2ΠC∞v
583 SeS- selenium monosulfide anion 2ΠC∞v
584 SeS+ selenium monosulfide cation 2ΠC∞v
585 Se2 Selenium diatomic 3ΣgD∞h
586 Se2 Selenium diatomic 1Σg+D∞h
587 Se2- selenium diatomic anion 2ΠD∞h
588 Se2+ selenium diatomic cation 2ΠgD∞h
589 LiOH lithium hydroxide 1ΣC∞v
590 NaOH sodium hydroxide 1ΣC∞v
591 BeOH beryllium monohydroxide 2A'Cs
592 BeOH beryllium monohydroxide 2ΣC∞v
593 MgOH magnesium hydroxide 2A'Cs
594 HBO Boron hydride oxide 1ΣC∞v
595 HBS hydrogen boron sulfide 1ΣC∞v
596 COH Hydroxymethylidyne   
597 COH+ Carbon Monoxide, protonated 1ΣC∞v
598 HCO Formyl radical 2A'Cs
599 HCO- formyl anion 1A'Cs
600 HCO+ Formyl cation 1ΣC∞v
601 HCS- Thioformyl anion 1A'Cs
602 HCS+ Thioformyl cation 1ΣC∞v
603 HNO Nitrosyl hydride 1A'Cs
604 HNO- Nitrosyl hydride anion 2A"Cs
605 HNO+ Nitrosyl hydride cation 2A'Cs
606 NOH Hydroxyimidogen 3A"Cs
607 NOH+ O-protonated nitric oxide 2A'Cs
608 HNS Sulfur imide 1A'Cs
609 HNS- Sulfur imide anion 2ACs
610 HO2 Hydroperoxy radical 2A"Cs
611 HO2- Hydroperoxy anion 1A'Cs
612 HO2+ Hydroperoxy cation 3A"Cs
613 HO2+ Hydroperoxy cation 1A'Cs
614 HSO+ Sulfur Monoxide, S-protonated   
615 SOH Sulfur Hydroxide   
616 SOH+ Sulfur Monoxide, protonated   
617 HS2 Thiosulfeno radical 2A"Cs
618 H2CO Formaldehyde 1A1C2v
619 H2CO- formaldehyde anion 2A'Cs
620 H2CO- formaldehyde anion   
621 H2CO+ formaldehyde cation 2B2C2v
622 HOCH hydroxycarbene 1A'CS trans
623 HOCH hydroxycarbene 1A'CS cis
624 H2CS Thioformaldehyde 1A1C2v
625 H2CS- thioformaldehyde anion   
626 H2CS- thioformaldehyde anion   
627 H2CS+ thioformaldehyde cation 2B2C2v
628 H2CSe Selenoformaldehyde   
629 H2NO nitroxide 2B1C2v
630 H2NO nitroxide 2A'Cs
631 H2O2 Hydrogen peroxide 1AC2
632 H2O2 Hydrogen peroxide 1AgC2h
633 H2O2+ Hydrogen peroxide cation 2BgC2h
634 H2O2+ Hydrogen peroxide cation 2A1C2v
635 H2OO water oxide   
636 HOSH hydrogen thioperoxide   
637 H2S2 Disulfane 1AC2
638 H2S2+ hydrogen disulfide cation 2BgC2h
639 H2Se2 hydrogen diselenide   
640 CH2OH Hydroxymethyl radical 2AC1
641 CH2OH+ hydroxymethyl cation 1A'Cs
642 CH3O Methoxy radical 2A'C1
643 CH3O- methoxy anion 1A1C3v
644 CH3O+ Methoxy cation 3A1C3v
645 CH3S thiomethoxy 2A'C3v
646 H2CSH+ Thioformaldehyde, protonated 1A'Cs
647 NH2OH hydroxylamine 1A'Cs
648 NH2OH+ Hydroxylamine cation   
649 NH3O Ammonia Oxide 1A1C3v
650 H2POH Phosphinous acid 1A1'CS trans
651 H2POH Phosphinous acid 1A1'CS cis
652 H3PO Phosphine oxide 1A1C3v
653 NH2SH Thiohydroxylamine   
654 CH3OH Methyl alcohol 1A'Cs
655 CH3OH- Methyl alcohol anion 2A'Cs
656 CH3OH- Methyl alcohol anion 2A'CS eclipsed
657 CH3OH+ Methyl alcohol cation 2A"Cs
658 CH3SH Methanethiol 1A'Cs
659 CH3SH+ Methanethiol cation 2A"Cs
660 SiH3OH silanol   
661 CH3SeH Methane selenol 1A'Cs
662 NH2OH2+ protonated hydroxylamine   
663 NH3OH+ N-protonated hydroxylamine   
664 H2OH2O water dimer 1A'Cs
665 CH3OH2+ Methanol, protonated 1A'Cs
666 H5O2+ Dihydroxonium ion 1AC2
667 LiF lithium fluoride 1ΣC∞v
668 LiCl lithium chloride 1ΣC∞v
669 LiCl- lithium chloride anion 2ΣC∞v
670 LiCl+ lithium chloride cation 2ΠC∞v
671 NaF sodium fluoride 1ΣC∞v
672 NaF- sodium fluoride anion 2ΣC∞v
673 NaF+ sodium fluoride cation 2ΣC∞v
674 NaCl Sodium Chloride 1ΣC∞v
675 NaCl- sodium chloride anion 2ΣC∞v
676 NaCl+ sodium chloride cation 2ΠC∞v
677 LiBr Lithium Bromide 1ΣC∞v
678 NaBr Sodium Bromide 1ΣC∞v
679 LiF- lithium fluoride anion 2ΣC∞v
680 LiF+ lithium fluoride cation 2ΠC∞v
681 BeF Beryllium monofluoride 2ΣC∞v
682 BeF- Beryllium monofluoride anion 1ΣC∞v
683 BeF+ Beryllium monofluoride cation 1ΣC∞v
684 BeCl beryllium monochloride 2ΣC∞v
685 MgF Magnesium monofluoride 2ΣC∞v
686 MgF- magnesium fluoride anion 1ΣC∞v
687 MgF+ magnesium fluoride cation 1ΣC∞v
688 MgCl magnesium monochloride 2ΣC∞v
689 MgCl- magnesium monochloride anion 1ΣC∞v
690 MgCl+ magnesium monochloride cation 1ΣC∞v
691 ZnF Zinc monofluoride 2ΣC∞v
692 BeCl- beryllium monochloride anion 1ΣC∞v
693 BeCl+ beryllium monochloride cation 1ΣC∞v
694 BF Boron monofluoride 1ΣC∞v
695 BF- Boron monofluoride anion 2ΠC∞v
696 BF+ Boron monofluoride cation 2ΣC∞v
697 AlF Aluminum monofluoride 1Σ+C∞v
698 AlF- Aluminum monofluoride anion 2ΠC∞v
699 AlF+ Aluminum monofluoride cation 2ΣC∞v
700 BCl boron monochloride 1ΣC∞v
701 BCl- boron monochloride anion 2ΠC∞v
702 BCl+ boron monochloride cation 2ΣC∞v
703 AlCl Aluminum monochloride 1ΣC∞v
704 ScF Scandium monofluoride 1ΣC∞v
705 BBr Boron monobromide 1ΣC∞v
706 GaF Gallium monofluoride 1ΣC∞v
707 GaF+ Gallium monofluoride cation 2ΣC∞v
708 AlBr Aluminum monobromide   
709 GaCl Gallium monochloride 1ΣGC∞v
710 GaCl+ Gallium monochloride cation 2ΣC∞v
711 GaBr Gallium monobromide   
712 CF Fluoromethylidyne 2ΠC∞v
713 CF- carbon monofluoride anion 1ΣC∞v
714 CF+ carbon monofluoride cation 1ΣC∞v
715 CCl carbon monochloride 2ΠC∞v
716 CCl+ carbon monochloride cation 1ΣC∞v
717 SiF silicon monofluoride 2ΠC∞v
718 SiF- silicon monofluoride anion 3ΣC∞v
719 SiF+ silicon monofluoride cation 1ΣC∞v
720 SiCl Clorosilylidyne 2ΠC∞v
721 SiCl- silicon monochloride anion 3ΣC∞v
722 SiCl+ silicon monochloride cation 1ΣC∞v
723 CBr Carbon monobromide 2ΠC∞v
724 GeF Germanium monofluoride 2ΠC∞v
725 GeF+ Germanium monofluoride cation 1ΣC∞v
726 GeCl Germanium monochloride 2ΠC∞v
727 GeCl+ Germanium monochloride cation   
728 SiBr Silicon monobromide 2ΠC∞v
729 SiBr+ Silicon monobromide cation   
730 NF nitrogen fluoride 3ΣC∞v
731 NF nitrogen fluoride 1ΣC∞v
732 NF- nitrogen monofluorine anion 2ΠC∞v
733 NF+ nitrogen monofluoirde cation 2ΠC∞v
734 NCl nitrogen monochloride 3ΣC∞v
735 NCl nitrogen monochloride 1ΣC∞v
736 NCl- nitrogen monochloride anion 2ΠC∞v
737 NCl+ nitrogen monochloride cation 2ΠC∞v
738 PF phosphorus monofluoride 3ΣC∞v
739 PF phosphorus monofluoride 1ΔC∞v
740 PF- phosphorus monofluoride anion 2ΠC∞v
741 PF+ phosphorus monofluoride cation 2ΠC∞v
742 PCl phosphorus chloride 3ΣC∞v
743 PCl phosphorus chloride 1ΣC∞v
744 PCl- phosphorus monochloride anion 2ΠC∞v
745 PCl+ phosphorus monochloride cation 2ΠC∞v
746 AsF Arsenic monofluoride 3ΣC∞v
747 AsF Arsenic monofluoride 1ΔC∞v
748 NBr nitrogen monobromide 3Σ-C∞v
749 AsCl Arsenic monochloride 3ΣC∞v
750 PBr Phosphorus monobromide   
751 FO Oxygen monofluoride 2ΠC∞v
752 FO- flourine oxide anion 1ΣC∞v
753 FO+ fluorine monoxide cation 3ΣC∞v
754 ClO Monochlorine monoxide 2ΠC∞v
755 ClO+ chlorine monoxide cation 3ΣC∞v
756 ClO+ chlorine monoxide cation 1ΣC∞v
757 SF Monosulfur monofluoride 2ΠC∞v
758 SF- sulfur monofluoride anion 1ΣC∞v
759 SF+ sulfur monofluoride cation 3ΣC∞v
760 SF+ sulfur monofluoride cation 1ΣC∞v
761 SCl sulfur monochloride 2ΠC∞v
762 SCl- sulfur monochloride anion 1ΣC∞v
763 SCl+ sulfur monochloride cation 3ΣgC∞v
764 SCl+ sulfur monochloride cation 1ΣC∞v
765 BrO Bromine monoxide 2ΠC∞v
766 BrO- Bromine monoxide anion 1ΣC∞v
767 BrO+ Bromine monoxide cation   
768 SeF Selenium monofluoride 2ΠC∞v
769 SBr Sulfur monobromide radical   
770 SBr+ Sulfur monobromide cation   
771 SeCl Selenium monochloride 2ΠC∞v
772 SeBr Selenium monobromide   
773 BrCl Bromine monochloride 1ΣC∞v
774 F2 Fluorine diatomic 1ΣgD∞h
775 F2- flourine diatomic anion 2ΣuD∞h
776 F2+ flourine diatomic cation 2ΠgD∞h
777 ClF Chlorine monofluoride 1Σ+C∞v
778 ClF+ clorine monofluoride cation 2ΠC∞v
779 Cl2 Chlorine diatomic 1ΣgD∞h
780 Cl2- chlorine diatomic anion 2ΣuD∞h
781 Cl2+ chlorine diatomic cation 2ΠgD∞h
782 BrF Bromine monofluoride 1ΣC∞v
783 Br2 Bromine diatomic 1ΣgD∞h
784 Br2- bromine diatomic anion 2ΣuD∞h
785 Br2+ bromine diatomic cation 2ΠgD∞h
786 HCF Fluoromethylene 1A'Cs
787 HCF Fluoromethylene 3A"Cs
788 HCCl Chloromethylene 1A'Cs
789 HCCl Chloromethylene 3A"Cs
790 HSiF fluorosilylene   
791 HSiCl Chlorosilylene   
792 HSiBr monobromosilylene   
793 CHBr bromomethylene 1A'Cs
794 CHBr bromomethylene 3A"Cs
795 HOF Hypofluorous acid 1A'Cs
796 DOCl Hypochlorous acid-d 1A'Cs
797 HOCl hypochlorous acid 1A'Cs
798 HOCl+ hypochlorous acid cation   
799 HOBr Hypobromous acid 1A'Cs
800 HOBr+ Hypobromous acid cation 2A"Cs
801 F2H+ Fluorine, protonated 1A'Cs
802 FHF- Hydrogen difluoride anion 1ΣgD∞h
803 ClFH+ Chlorine fluoride, F-protonated   
804 FClH+ Chlorine fluoride, Cl-protonated   
805 Cl2H+ Chlorine, protonated 1A'Cs
806 CH2Br bromomethyl radical   
807 CH2F fluoromethyl radical 2ACs
808 CH2F+ fluoromethyl cation   
809 CH2Cl+ chloromethyl cation   
810 CH2Cl chloromethyl radical 2A'Cs
811 CH2Cl chloromethyl radical 2B1C2v
812 NH2F monofluoroamine 1A'Cs
813 NH2Cl chloramine 1A'Cs
814 H2F2 Hydrogen fluoride dimer 1AgCs
815 CH3F+ methyl fluoride cation   
816 CD3F methylfluoride-d3 1A1C3v
817 CH3F Methyl fluoride 1A1C3v
818 CD3Cl methyl chloride d3 1A1C3v
819 CH3Cl Methyl chloride 1A1C3v
820 CH3Cl+ Methyl chloride cation   
821 SiH3F monofluorosilane 1A1C3v
822 SiH3Cl chlorosilane 1A1C1
823 CH3Br methyl bromide 1A1C3v
824 GeH3F monofluorogermane   
825 GeH3Cl monochlorogermane   
826 NH3Cl+ protonated monochloroammonia   
827 CH3ClH+ methyl chloride, protonated   
828 NH4Cl Ammonium chloride   
829 LiNe+ Lithium Neon cation   
830 Ne2 Neon diatomic 1ΣgD∞h
831 Ne2+ Neon diatomic cation 2ΣuD∞h
832 Ar2 Argon diatomic 1SgD∞h
833 Ar2+ Argon diatomic cation 2ΣuD∞h
834 Li3 Lithium trimer 2B2C2v
835 Li3+ Lithium trimer cation 1A1'D3h
836 C3 carbon trimer 1ΣgD∞h
837 C3 carbon trimer 1A1C2v
838 C3+ carbon trimer cation 2ΣuD∞h
839 SiC2 Silicon dicarbide   
840 C3H3- Propargyl anion 1A'Cs
841 C3H3+ cyclopropenyl cation 1A1D3h
842 C3H3+ Propargyl cation 1A1C2v
843 C3H4 cyclopropene 1A1C2v
844 CH2CCH2 allene 1A1D2d
845 CH3CCH propyne 1A'C3v
846 C3H5 Allyl radical 2A2C2v
847 CH3CHCH 1-propenyl radical 2A'Cs
848 C3H6 Cyclopropane 1A1'D3h
849 CH2CHCH3 Propene 1A'Cs
850 C3H7 n-Propyl radical 2A"C1
851 C3H7+ cyclopropane, protonated   
852 CH3CHCH3 Isopropyl radical 2AC2
853 CH3CHCH3+ Isopropyl cation 1AC2
854 C3H8 Propane 1A1C2v
855 Si3H8 trisilane   
856 LiCN lithium cyanide 1ΣC*V LiCN
857 LiCN lithium cyanide 1A'Cs
858 LiCN lithium cyanide 1ΣC*V LiNC
859 NaCN Sodium Cyanide 1ΣC∞v
860 NaCN Sodium Cyanide 1ACs
861 NaCN Sodium Cyanide 1ΣC∞v
862 ZnCN Zinc monocyanide 2ΣC∞v
863 ZnNC Zinc isocyanide 2ΣC∞v
864 AlCN Aluminum monocyanide   
865 AlNC Aluminum isocyanide   
866 CN2 3H-Diazirin-3-ylidene 1A1C2v
867 CNN Diazocarbene   
868 NCN Cyanoimidogen 3ΣgD∞h
869 NCN Cyanoimidogen 1ΣgD∞h
870 N3 azide radical 2ΠgD∞h
871 N3+ azide cation 3ΣgD∞h
872 N3+ azide cation 3ΣC∞v
873 HCCN cyanomethylene 3ΣC∞v
874 HCCN cyanomethylene   
875 HN3 hydrogen azide 1A'Cs
876 HN3+ Hydrazoic acid cation   
877 HNCNH diiminomethane 1AC2
878 HNNNH+ 1,2-Triazadienium   
879 NH2NN+ hydrazoic acid, protonated   
880 CH3CN Acetonitrile 1A1C3v
881 CH3CN- acetonitrile anion 2EC3v
882 CH3CN+ Acetonitrile cation 2EC3v
883 HCNCH2+ 2H-Azirine cation   
884 HNCNH2+ diiminomethane, protonated 1A'Cs
885 NH2CNH+ cyanamide, cn protonated   
886 NH3CN+ cyanamide, amine protonated   
887 CH3CHN methylmethaniminyl radical 2A'Cs
888 CH2NCH3 N-methylmethanimine 1A'Cs
889 CH3CHNH ethanimine 1A'CS NH up
890 C2H6N+ aziridine, protonated 1A1C2v
891 CH3CH2NH2 Ethylamine   
892 Li2O dilithium oxide 1ΣgD∞h
893 Li2O+ dilithium oxide cation 2ΠD∞h
894 Li2S dilithium sulfide 1ΣGD∞h
895 Li2S dilithium sulfide 1A1C2v
896 Na2O disodium monoxide 1ΣgLinear
897 Na2O disodium monoxide 1A1C2v
898 Na2S Sodium sulfide   
899 Na2S Sodium sulfide   
900 LiO2 Lithium dioxide   
901 NaO2 Sodium superoxide   
902 CCO Dicarbon monoxide 3ΣC∞v
903 CCO Dicarbon monoxide 1ΠC∞v
904 CNO- fulminate 1ΣC∞v
905 NCO isocyanato radical 2ΠC∞v
906 NCO- cyanate 1ΣC∞v
907 SCN thiocyanato radical 2ΠC∞v
908 BO2- Boron dioxide anion 1ΣgD∞h
909 BO2+ Boron dioxide cation 3ΣgD∞h
910 N2O Nitrous oxide 1ΣC∞v
911 N2O- Nitrous oxide anion 2A'Cs
912 N2O+ Nitrous oxide cation 2ΠC∞v
913 NNS Nitrogen sulfide 1ΣC∞v
914 CO2 Carbon dioxide 1ΣgD∞h
915 CO2- Carbon dioxide anion 2A1C2v
916 CO2+ Carbon dioxide cation 2ΠgD∞h
917 OCS Carbonyl sulfide 1ΣC∞v
918 OCS+ Carbonyl sulfide cation 2ΠC∞v
919 CS2 Carbon disulfide 1ΣgD∞h
920 CS2- Carbon disulfide anion 2A1C2v
921 CS2+ Carbon disulfide cation 2ΠD∞h
922 TiO2 Titanium dioxide 1A1C2v
923 GeO2 Germanium dioxide 1ΣgD∞h
924 OCSe Carbonyl selenide 1ΣC∞v
925 SCSe Carbon sulfide selenide   
926 GeS2 Germanium disulfide 1ΣGD∞h
927 NO2 Nitrogen dioxide 2A1C2v
928 NO2- Nitrogen dioxide anion 1A1C2v
929 NO2+ Nitrogen dioxide cation 1ΣGD∞h
930 NSO sulfinyl amidogen   
931 PO2- Phosphorus dioxide anion 1A1C2v
932 PO2+ Phosphorus dioxide cation 1ΣGD∞h
933 SNO Nitrogen oxide sulfide   
934 O3 Ozone 1A1Cs
935 O3- Ozone anion 2B1C2v
936 O3+ Ozone cation 2A1C2v
937 SO2 Sulfur dioxide 1A1C2v
938 SO2- Sulfur dioxide anion 2B1C2v
939 SO2+ Sulfur dioxide cation 2A1C2v
940 SSO Disulfur monoxide 1A'Cs
941 S3 Sulfur trimer 1A1C2v
942 S3 Sulfur trimer   
943 S3+ Sulfur trimer cation 2B2C2v
944 SeO2 Selenium dioxide 1A1C2v
945 SeO2+ Selenium dioxide cation 2A1C2v
946 HCCO ketenyl radical 2ΠC∞v
947 HCCO ketenyl radical 2A"Cs
948 HCNO fulminic acid 1ΣC∞v
949 HCOO formate neutral radical 2A'Cs
950 HOCO Hydrocarboxyl radical 1A'cis
951 HOCO Hydrocarboxyl radical 1A'trans
952 HOCO+ Hydrocarboxyl cation 1A'Cs
953 HNO2+ nitrous acid cation 2A'Cs
954 O3H+ protonated ozone 1A'Cs
955 O3H+ protonated ozone   
956 C2H2O Oxirene 1A1C2v
957 CH2CO Ketene 1A1C2v
958 CH2CO+ Ketene cation 2B1C2v
959 CH2CS Thioketene   
960 Be(OH)2 Beryllium hydroxide   
961 Mg(OH)2 Magnesium dihydroxide 1AC2
962 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
963 NH2NO Nitrosamide 1AC1
964 H2COO Dioxymethyl radical 2A'Cs
965 H2COO+ dioxymethyl cation 2A'Cs
966 HCOOH Formic acid 1A'Cs
967 HCOOH Formic acid   
968 CH2BOH hydroxy(methylene)borane 1A'Cs
969 BH3CO Borane carbonyl 1A1C3v
970 CH3BO Borane, methyloxo- 1A1C3v
971 CH2CHO Vinyloxy radical 2A"Cs
972 CH2COH+ ketene, protonated   
973 CH3CO+ acetyl cation 1A1C3v
974 CH2NOH formaldoxime 1A'Cs
975 CH3NO nitrosomethane 1A'Cs
976 CHONH2 formamide 1A'Planar
977 CHONH2 formamide 1ANon-Planar
978 CNOH3 1,2-oxaziridine 1AC1
979 HOCHNH hydroxymethylimine 1A'CS H all up
980 HOCHNH hydroxymethylimine 1A'CS OH down
981 NHCHSH Methanimidothioic acid   
982 CH3OO+ methylperoxy cation 1A'Cs
983 C2H4O Ethylene oxide 1A1C2v
984 C2H4O+ ethylene oxide cation   
985 CH3CHO Acetaldehyde 1A'Cs
986 CH3CHO+ acetaldehyde cation   
987 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
988 C2H4S Thiirane 1A1C2v
989 CH2CHSH Ethenethiol   
990 H2CONH2+ protonated formamide 1A'Cs
991 NH2CHOH+ Formamide, O-protonated   
992 CH3SSH Hydrogen methyl disulfide   
993 HSCH2SH Methanedithiol   
994 C2H4OH+ ethylene oxide, protonated 1A'Cs
995 CH3CH2O Ethoxy radical 2A'Cs
996 CH3CHOH 1-hydroxy-ethyl radical 2AC1
997 CH3CH2OH Ethanol 1A'Cs
998 CH3OCH3 Dimethyl ether 1A1C2v
999 CH3CH2SH ethanethiol 1A'Cs
1000 CH3CH2SH ethanethiol 1AC1
1001 CH3SCH3 Dimethyl sulfide 1A1C2v
1002 CH3SCH3+ dimethyl sulfide cation   
1003 CNF iso cyanogen fluoride 1ΣC∞v
1004 BrCN Cyanogen bromide 1ΣC∞v
1005 FBO Boron monofluoride monoxide   
1006 BeF2 Beryllium fluoride 1ΣgD∞h
1007 MgF2 Magnesium fluoride 1ΣgD∞h
1008 BeCl2 Beryllium chloride 1ΣgD∞h
1009 BeBr2 Beryllium bromide   
1010 FCO Carbonyl fluoride 2A'Cs
1011 FCO+ Carbonyl fluoride cation 1ΣC∞v
1012 ClCO carbonyl monochloride 2A'Cs
1013 BF2 Boron difluoride radical 2A1C2v
1014 FNO Nitrosyl fluoride 1A'Cs
1015 ClNO Nitrosyl chloride 1A'Cs
1016 FNS Thionitrosyl fluoride 1A'Cs
1017 FSN Thiazyl fluoride 1A'Cs
1018 OPCl Phosphorus oxychloride   
1019 BrNO Nitrosyl bromide 1A'Cs
1020 CF2 Difluoromethylene 1A1D∞h
1021 CF2- Difluoromethylene anion 2B1C2v
1022 CF2+ Difluoromethylene cation 2A1C2v
1023 CFCl chlorofluoromethylene 1A'Cs
1024 SiF2 Silicon difluoride 1A1C2v
1025 SiF2 Silicon difluoride 3B1C2v
1026 CCl2- dichloromethylene anion 2B1C2v
1027 CCl2+ dichloromethylene cation 2A1C2v
1028 GeF2 Germanium difluoride 1A1C2v
1029 GeCl2 Germanium dichloride 1A1C2v
1030 FOO+ Fluorine dioxide cation   
1031 ClOO+ chloroperoxy cation 1A'Cs
1032 OClO Chlorine dioxide 2B1D∞h
1033 OClO- Chlorine dioxide anion 1A'Cs
1034 OClO+ Chlorine dioxide cation 1A1C2v
1035 ClSO Sulfur chloride oxide 2A"Cs
1036 BrOO Bromine dioxide   
1037 OBrO Bromine dioxide radical 2B1C2v
1038 NF2+ Difluoroamino cation 1A1C2v
1039 PF2 Phosphorus difluoride   
1040 PF2+ Phosphorus difluoride cation   
1041 FClO chlorosyl fluoride 1A'Cs
1042 ClOF Chlorine hypofluorite 1A'Cs
1043 SF2 sulfur difluoride 1A1C2v
1044 SF2- sulfur difluoride anion 2ΠD∞h
1045 SF2+ sulfur difluoride cation 2B1C2v
1046 SCl2 Sulfur dichloride 1A1C2v
1047 SeF2 Selenium difluoride   
1048 BrOCl Bromine hypochlorite 1A'Cs
1049 SeCl2 Selenium Dichloride   
1050 SBr2 Sulfur dibromide   
1051 SeBr2 Selenium dibromide   
1052 BrOBr Bromine oxide 1A1C2v
1053 Br3- tribromide anion   
1054 SFCl Sulfur chloride fluoride   
1055 HCCF Fluoroacetylene 1ΣC∞v
1056 HCCF+ fluoroacetylene cation 2ΠC∞v
1057 HFCO+ formyl fluoride cation 2A'Cs
1058 COHCl Formyl chloride 1A'Cs
1059 COHBr Formyl bromide 1A'Cs
1060 CHF2 difluoromethyl radical 2ACs
1061 CHF2+ difluoromethyl cation   
1062 CHFCl Chlorofluoromethyl radical   
1063 CHFCl+ Chlorofluoromethyl cation   
1064 CHCl2+ dichloromethyl cation   
1065 HOClO Chlorous acid 1AC1
1066 NHF2 difluoramine   
1067 NHCl2 dichloroamine   
1068 CH2F2 Methane, difluoro- 1A1C2v
1069 SiH2F2 difluorosilane   
1070 CH2Cl2 Methylene chloride 1A1C2v
1071 CH2BrCl Methane, bromochloro- 1A'Cs
1072 CH2Br2 dibromomethane 1A1C2v
1073 SiH2Cl2 dichlorosilane 1A1C2v
1074 CH3MgBr Methyl Magnesium Bromide   
1075 CH2CHF Ethene, fluoro- 1A'Cs
1076 CH2FOH fluoromethanol   
1077 C2H5Br Ethyl bromide 1A'Cs
1078 KrF2 Krypton difluoride 1ΣGD∞h
1079 B4H10 Tetraborane(10) 1A1C2v
1080 C4 Carbon tetramer 3ΣgD∞h
1081 C4 Carbon tetramer   
1082 C4+ Carbon tetramer cation 2ΠgD∞h
1083 C4H2+ diacetlyene cation 2ΠgD∞h
1084 C4H4 cyclobutadiene 1AgD2h
1085 C4H4 Tetrahedrane   
1086 C4H6 1-Methylcyclopropene 1AC1
1087 CH2CHCH2CH3 1-Butene 1AC1
1088 CH3CH2CH2CH3 Butane 1AgAnti
1089 CH3CH2CH2CH3 Butane 1AGauche
1090 Li3N trilithium nitride 1A'D3h
1091 C2N2 Cyanogen 1ΣgD∞h
1092 C2N2+ Cyanogen cation 2ΠgD∞h
1093 As4 Arsenic tetramer 1A1Td
1094 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1095 H2CNCN cyanamide, methylene   
1096 HNCCNH Ethenediimine   
1097 C3H3N+ acrylonitrile cation 2A"Cs
1098 C2H5CN ethyl cyanide 1A'Cs
1099 CH5N3 Guanidine 1AC1
1100 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1101 CH7N3 triaminomethane   
1102 CH3NHNHCH3 dimethyl hydrazine 1AC2
1103 N(SiH3)3 trisilylamine   
1104 C3O Tricarbon monoxide 1ΣC∞v
1105 ONNO NO dimer 1Agtrans C2H
1106 ONNO NO dimer 1A1cis C2V
1107 S2N2 Disulfur dinitride 1AGD2h
1108 NO3- nitrate anion 1A1'D3h
1109 NO3+ nitrogen trioxide cation 1A1C2v
1110 NO3+ nitrogen trioxide cation 1A1'D3h
1111 SO3 Sulfur trioxide 1A1'D3h
1112 SO3- Sulfur trioxide anion 2A1pyramidal
1113 SO3- Sulfur trioxide anion 2A2"planar
1114 SO3-- Sulfate dianion   
1115 SO3+ Sulfur trioxide cation 2A2'D3h
1116 S4 Sulfur tetramer   
1117 S4 Sulfur tetramer   
1118 S4 Sulfur tetramer   
1119 HNO3 Nitric acid 1A'Cs
1120 C3H2O Propadienal   
1121 C3H2O Propadienal   
1122 C2H2O2 Ethanedial 1AgC2h
1123 C2H3NO Nitrosoethylene   
1124 CH3NCO methylisocyante   
1125 CH3NO2 Methane, nitro- 1A'Cs
1126 H3BO3 Boric acid 1A'C3h
1127 H3AlO3 Aluminum hydroxide   
1128 CH2CHCHO Acrolein 1A'Cs
1129 CH2CHCHO Acrolein   
1130 NH2CONH2 Urea 1A1C2v
1131 CH3COCH2 Acetonyl radical 2A"Cs
1132 CH3CH2CHO Propanal 1A'Cs
1133 CH3COCH3 Acetone 1A1C2v
1134 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1135 C3H7OH 1-Propanol   
1136 Li2F2 Lithium fluoride dimer   
1137 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1138 BrONO Bromine nitrite 1A'CS trans
1139 CF2O Carbonic difluoride 1A1C2v
1140 CF2O+ Carbonic difluoride cation   
1141 COFCl Carbonic chloride fluoride 1A'Cs
1142 Cl2CS Thiophosgene 1A1C2v
1143 COBr2 Carbonic dibromide 1A1C2v
1144 BF3 Borane, trifluoro- 1A'D3h
1145 BF3- Borane, trifluoro- anion 2A1D3h
1146 BF3- Borane, trifluoro- anion 2A1C3v
1147 BF3+ boron trifluoride cation 2A2'D3h
1148 BF3+ boron trifluoride cation   
1149 AlF3 Aluminum trifluoride 1A1'D3h
1150 BCl3 Borane, trichloro- 1A1'D3h
1151 BCl3+ Boron Trichloride cation   
1152 GaF3 Gallium trifluoride 1A1'D3h
1153 GaCl3 Gallium trichloride 1A1'D3h
1154 CF3- Trifluoromethyl anion 1A1C3v
1155 CF3+ Trifluoromethyl cation 1A1'D3h
1156 CF2Cl difluorochloromethyl radical   
1157 SiF3+ Silicon trifluoride cation 1A1'D3h
1158 CFCl2 dichlorofluoromethyl radical   
1159 CCl3- Trichloromethyl anion 1A1C3v
1160 CCl3+ Trichloromethyl cation 1A1'D3h
1161 SiCl3 trichlorosilyl radical 2A1C3v
1162 SiCl3+ trichlorosilyl cation 1A1'D3h
1163 ClO2F Chloryl fluoride 1A'Cs
1164 FSSF Difluorodisulfane 1AC2
1165 S2F2 Thio-thionyl fluoride 1A'Cs
1166 SSCl2 Thiothionyl chloride   
1167 NF3 Nitrogen trifluoride 1A1C3v
1168 NF3- Nitrogen trifluoride anion 2A1C3v
1169 NF3- Nitrogen trifluoride anion 2ACs
1170 NF3+ Nitrogen trifluoride cation 2A1C3v
1171 NCl3 nitrogen trichloride 1A1C3v
1172 NBr3 Nitrogen Tribromide 1A1C3v
1173 PBr3 Phosphorus tribromide 1A1C3v
1174 SF3 Sulfur trifluoride 2A'Cs
1175 HClO3 Chloric Acid 1A'Cs
1176 HClO3 Chloric Acid 1AC1
1177 CHF3 Methane, trifluoro- 1A1C3v
1178 SiHF3 trifluorosilane   
1179 CHCl3 Chloroform 1A1C3v
1180 CHBrF2 Methane, bromodifluoro- 1A'Cs
1181 CHFClBr fluorochlorobromomethane 1AC1
1182 CHBrCl2 Methane, bromodichloro- 1A'Cs
1183 CHClBr2 Methane, dibromochloro- 1A'Cs
1184 AsF3H+ Arsenic trifluoride, protonated   
1185 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1186 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1187 C2H4F2 1,2-difluoroethane 1AgC2H anti
1188 C2H4F2 1,2-difluoroethane 1AC2 gauche
1189 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1190 CH2CHCH2F Allyl Fluoride   
1191 CH2CHCH2F Allyl Fluoride   
1192 CH3CHCHF trans-1-Fluoro-1-propene   
1193 CH2FCH2OH 2-fluoroethanol   
1194 CH3CHFCH3 2-Fluoropropane 1A'Cs
1195 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1196 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1197 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1198 B5H9 pentaborane9   
1199 C5H4 pentatetraene   
1200 C5H8 Bicyclo[1.1.1]pentane   
1201 C3H4N2 4H-Imidazole 1A'Cs
1202 C3O2 Carbon suboxide 1ΣGD∞h
1203 C3O2+ Carbon suboxide cation 2ΠUD∞h
1204 B2O3 diboron trioxide   
1205 B2O3 diboron trioxide   
1206 C3H2O2 Propiolic acid 1A'Cs
1207 C3H3NO Isoxazole 1A'Cs
1208 C4H4O Furan 1A1C2
1209 C2H4O3 1,2,3-trioxolane 1A'Cs
1210 CH2CHSCHCH2 Divinyl sulfide   
1211 C4H10O Ethoxy ethane 1A1C2v
1212 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1213 CF2Cl2 difluorodichloromethane 1A1C2v
1214 CF3Br Bromotrifluoromethane 1A1C3v
1215 GeF4 Germanium tetrafluoride 1A1Td
1216 CCl4 Carbon tetrachloride 1A1Td
1217 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1218 SF4 Sulfur tetrafluoride 1A1C2v
1219 C2HF3+ Trifluoroethylene cation 2A"Cs
1220 CH2ClCCCl 1,3-dichloropropyne   
1221 CHCl2CCH 3,3-dichloropropyne   
1222 C2H2N2O Furazan   
1223 C6H4 Benzyne 1A1C2v
1224 C6H5- phenyl anion 1A1C2v
1225 C6H6 Benzene 1A1gD6h
1226 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1227 C2H2N4 sym-tetrazine 1AgD2h
1228 C2O4-- oxalate anion 1A1D2d
1229 N2O4 Dinitrogen tetroxide 1AgD2d
1230 C3H2O3 vinylene carbonate   
1231 C2H4O4 Formic acid dimer 1AGC2h
1232 C5H6O 2H-Pyran   
1233 C4H6O2 γ–Butyrolactone 1AC1
1234 C3H6O3 1,3,5-Trioxane 1A1C1
1235 C4H8O2 1,3-Dioxane 1A'Cs
1236 C4H8O2 Ethyl acetate 1A'Cs
1237 CF3OF Trifluoromethylhypofluorite 1A'Cs
1238 PF5 Phosphorus pentafluoride 1A1'D3h
1239 SF5 Sulfur pentafluoride 2A1C4v
1240 ClF5 chlorinepentafluoride 1A1C4v
1241 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1242 C7H7 cycloheptatrienyl radical 2A2C2v
1243 C5H4O2 furfural 1A'OCCO cis
1244 C5H4O2 furfural 1A'OCCO trans
1245 C6H12O Oxepane   
1246 SF6 Sulfur Hexafluoride 1A1GOh
1247 C8H8 cubane 1A1GOh
1248 C8H14 Bicyclo[2.2.2]octane 1A1D3
1249 C6H12N2 Triethylenediamine 1A1D3
1250 C6H5CHO benzaldehyde 1A'Cs
1251 C6H12O2 Methyl pivalate 1AC1
1252 C6H12O2 Hexanoic acid 1A1Cs
1253 C6H4F2 orthodifluorobenzene 1A1C2v
1254 C6H4F2 1,4-difluorobenzene 1AgD2h
1255 B12H12-- Dodecahydrododecaborate(2-)   
1256 C13H10 Fluorene   

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 H3+ hydrogen trimer cation h3+  
4 He- Helium atom anion he-  
5 HeH Helium hydride heh  
6 K Potassium atom k  
7 K- Potassium atom anion k-  
8 K+ Potassium atom cation k+  
9 Cu Copper atom cu  
10 Cu- Copper atom anion cu-  
11 Cu+ Copper atom cation cu+  
12 KH Potassium hydride kh  
13 KH+ Potassium hydrogen cation kh+  
14 CuH Copper monohydride cuh  
15 Ca Calcium atom ca  
16 Ca- Calcium atom anion ca-  
17 Ca+ Calcium atom cation ca+  
18 Zn Zinc atom zn  
19 Zn- Zinc atom anion zn-  
20 Zn+ Zinc atom cation zn+  
21 CaH Calcium monohydride cah  
22 CaH+ Calcium monohydride cation cah+  
23 ZnH Zinc monohydride znh  
24 CaH2 Calcium Hydride cah2  
25 ZnH2 Zinc hydride znh2  
26 ScH+ Scandium monohydride cation sch+  
27 AlH4- Aluminum tetrahydride anion alh4-  
28 Ti Titanium atom ti  
29 Ti- Titanium atom anion ti-  
30 Ti+ Titanium atom cation ti+  
31 Sn Tin atom sn  
32 Sn+ Tin cation sn+  
33 CH4- Methane anion ch4-  
34 SiH4+ Silane cation sih4+  
35 SnH4 Stannane snh4  
36 Sb Antimony atom sb  
37 SbH Antimony monohydride sbh  
38 SbH3 Stibine sbh3  
39 Cr Chromium atom cr  
40 Te Tellurium atom te  
41 Te+ Tellurium atom cation te+  
42 TeH Telluryl radical teh  
43 H2Te Hydrogen Telluride h2te  
44 Mn Manganese atom mn  
45 I Iodine atom iodine  
46 I- Iodine atom anion iodine-  
47 I+ Iodine atom cation iodine+  
48 HI Hydrogen iodide hi  
49 HI+ Hydrogen iodide cation hi+  
50 H2F+ dihydrogen fluoride cation h2f+  
51 H2I+ Iodonium h2i+  
52 Fe Iron atom fe  
53 Xe Xenon atom xe  
54 XeH+ Xenon, protonated xeh+  
55 Co Cobalt atom cobalt  
56 Ni Nickel atom ni  
57 LiK Lithium Potassium lik  
58 NaK Sodium Potassium nak  
59 NaK+ Sodium Potassium diatomic cation nak+  
60 K2 Potassium diatomic k2  
61 Cu2 Copper diatomic cu2  
62 Ca2 Calcium diatomic ca2  
63 Al2- aluminum diatomic anion al2-  
64 Al2+ aluminum diatomic cation al2+  
65 CaC Calcium monocarbide cac  
66 ZnCH2 Zinc methylene znch2  
67 CuCH3 monomethyl copper cuch3  
68 ZnCH3 Zinc monomethyl znch3  
69 CP- carbon monophosphide anion cp-  
70 CP+ carbon monophosphide cation cp+  
71 TiN Titanium mononitride tin  
72 SbN Antimony nitride sbn  
73 As2 Arsenic diatomic as2  
74 NNH Dinitrogen monohydride nnh  
75 NaO- sodium oxide anion nao-  
76 NaO+ sodium oxide cation nao+  
77 KO Potassium monoxide ko  
78 KO+ Potassium monoxide cation ko+  
79 CuO Copper Monoxide cuo  
80 CaO Calcium monoxide cao  
81 CaS Calcium sulfide cas  
82 ZnO zinc monoxide zno  
83 BeS+ Beryllium monosulfide cation bes+  
84 CS+ carbon monosulfide cation cs+  
85 AsO Arsenic monoxide aso  
86 SeS Selenium monosulfide ses  
87 TeO Tellurium monoxide teo  
88 Te2 Tellurium diatomic te2  
89 KOH Potassium hydroxide koh  
90 CaOH Calcium monohydroxide caoh  
91 HCS Thioformyl radical hcs  
92 NH3S sulfidoazane nh3s  
93 H3O2+ hydrogen peroxide, protonated h3o2+  
94 CH3SH2+ protonated methylsulfide ch3sh2+  
95 H2ONH3 Water Ammonia Dimer h2onh3  
96 KF Potassium Fluoride kf  
97 KCl Potassium Chloride kcl  
98 CuF Copper monofluoride cuf  
99 LiBr- lithium bromide anion libr-  
100 LiBr+ lithium bromide cation libr+  
101 CuCl Copper monochloride cucl  
102 NaBr- sodium bromide anion nabr-  
103 NaBr+ sodium bromide cation nabr+  
104 KBr Potassium Bromide kbr  
105 LiI Lithium Iodide lii  
106 NaI Sodium Iodide nai  
107 KI Potassium Iodide ki  
108 CaF Calcium monofluoride caf  
109 CaCl calcium monochloride cacl  
110 TiCl Titanium Monochloride ticl  
111 ZnF- Zinc monofluoride anion znf-  
112 ZnF+ Zinc monofluoride cation znf+  
113 ZnCl Zinc monochloride zncl  
114 CaBr Calcium monobromide cabr  
115 AlCl- aluminum monochloride anion alcl-  
116 AlCl+ aluminum monochloride cation alcl+  
117 AlI Aluminum monoiodide ali  
118 CF- carbon monofluoride anion cf-  
119 CCl- carbon monochloride anion ccl-  
120 SbF Antimony monofluoride sbf  
121 SbCl Antimony monochloride sbcl  
122 ClO- chlorine monoxide anion clo-  
123 IO Iodine monoxide io  
124 ClF- clorine monofluoride anion clf-  
125 BrF- bromine fluoride anion brf-  
126 BrF+ bromine fluoride cation brf+  
127 BrCl- bromine chloride anion brcl-  
128 BrCl+ bromine chloride cation brcl+  
129 IF Iodine monofluoride if  
130 ICl Iodine monochloride icl  
131 IBr Iodine monobromide ibr  
132 I2 Iodine diatomic i2  
133 I2+ Iodine diatomic cation i2+  
134 HOI Hypoiodous acid hoi  
135 FHF Hydrogen difluoride fhf  
136 SiH3Br bromosilane sih3br  
137 CH3I methyl iodide ch3i  
138 SiH3I Silyl Iodide sih3i  
139 C3H3 cyclopropenyl radical cpr  
140 C3H3 Propargyl radical propargyl  
141 C3H5+ Allyl cation allyl+  
142 Zn(CH3)2 dimethyl zinc dmz  
143 SiH2(CH3)2 dimethylsilane dms  
144 KCN Potassium cyanide kcn  
145 CuCN Copper cyanide cucn  
146 N3- azide anion n3-  
147 HCNN diazomethyl radical hcnn  
148 CH2N2 diazirine ch2n2  
149 CH2NN diazomethane ch2nn  
150 NH2CN cyanamide cyanamide  
151 CH3NC methyl isocyanide ch3nc  
152 CHNCH2 2H-Azirine c157164  
153 CHNHCH 1H-Azirine chnhch  
154 H2CCNH Ethenimine ch2cnh  
155 H2CNCH methyleneaminomethylene ch2nch  
156 HCCNH2 Ethynamine hccnh2  
157 NCNH3+ Cyanamide, protonated ncnh3+  
158 CH2CHNH vinylazine ch2chnh  
159 NHCHNH2 aminomethanimine cn2h4  
160 C2H5N Aziridine c2h5n  
161 CH2CHNH2 aminoethene aminoethene  
162 NH2BHNH2 diaminoborane nh2bhnh2  
163 C2H5NH+ Protonated Aziridine c2h5nh+  
164 NH2CH2NH2 diaminomethane nh2ch2nh2  
165 CH3NHCH3 Dimethylamine ch3nhch3  
166 CH3PHCH3 dimethylphosphine ch3phch3  
167 NH2CH2NH3+ diaminoethane, protonated pdam  
168 (CH3)2NH2+ dimethylammonium cation dmam  
169 CH3CH2NH3+ ethylamine, protonated pea  
170 SCN- thiocyanide anion scn-  
171 BO2 Boron dioxide bo2  
172 PPO Phosphorus oxide phosphide ppo  
173 SiO2 silicon dioxide sio2  
174 SiS2 Silicon disulfide sis2  
175 CSe2 Carbon diselenide cse2  
176 SCTe Carbon sulfide Telluride scte  
177 PO2 Phosphorus dioxide po2  
178 AsO2 Aresenic dioxide aso2  
179 S3- Sulfur trimer anion s3-  
180 TeO2 Tellurium Dioxide teo2  
181 CS2H+ Carbon disulfide, protonated cs2h+  
182 HNCO Isocyanic acid hnco  
183 HOCN cyanic acid hocn  
184 HNCS Isothiocyanic acid hncs  
185 HSCN thiocyanic acid hscn  
186 HCO2- formate anion hco2-  
187 HNNO nitrosoazane hnno  
188 HNNO+ Nitrous oxide, N-protonated hnno+  
189 NNOH+ Nitrous Oxide, O-protonated nnoh+  
190 HNO2 Nitrous acid hno2  
191 SO2H+ protonated sulfur dioxide so2h+  
192 HCCOH ethynol hccoh  
193 CH2O2 Dioxirane diox  
194 H2O3 Hydrogen trioxide h2o3  
195 HSSSH trisulfane hsssh  
196 NaOCH3 Sodium methoxide naoch3  
197 CH3CO Acetyl radical ch3co  
198 CH3CO- Acetyl anion ch3co-  
199 CHSNH2 thioformamide chsnh2  
200 CH2OOH CH2OOH radical ch2ooh  
201 CH3OO methylperoxy radical ch3oo  
202 CH3OO- methylperoxy anion ch3oo-  
203 CH2CHOH ethenol ch2choh  
204 CH3CHS Thioacetaldehyde ch3chs  
205 NH3CHO+ Formamide, N-Protonated nh3cho+  
206 CH2(OH)2 methanediol ch2o2h2  
207 CH3OOH Methyl peroxide ch3ooh  
208 H2OH2CO water formaldehyde dimer h2oh2co  
209 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
210 CH3CHOH+ acetaldehyde, protonated ch3choh+  
211 CH3OCH2 methoxymethyl radical ch3och2  
212 NH2CH2OH aminomethanol nh2ch2oh  
213 CH3SeCH3 dimethylselenide dmse  
214 CH3OHH2O methanol water dimer ch3ohh2o  
215 H2OCH3OH water methanol dimer h2och3oh  
216 CuF2 Copper difluoride cuf2  
217 ZnF2 Zinc difluoride znf2  
218 FCN Cyanogen fluoride fcn  
219 ClCN chlorocyanogen clcn  
220 ICN Cyanogen iodide icn  
221 MgCl2 Magnesium dichloride mgcl2  
222 CaCl2 Calcium Chloride cacl2  
223 ZnCl2 Zinc dichloride zncl2  
224 CaBr2 Calcium dibromide cabr2  
225 CaF2 Calcium difluoride caf2  
226 INO Nitrosyl iodide ino  
227 SiF2+ Silicon difluoride cation sif2+  
228 CCl2 dichloromethylene ccl2  
229 SiCl2 Dichlorosilylene sicl2  
230 CBr2 dibromomethylene cbr2  
231 FOO Dioxygen monofluoride radical foo  
232 ClOO chloroperoxy radical cloo  
233 ClS2 Sulfur chloride cls2  
234 NF2 Difluoroamino radical nf2  
235 F2O Difluorine monoxide f2o  
236 Cl2O Dichlorine monoxide cl2o  
237 F3- trifluoride anion f3-  
238 Cl3- trichloride anion cl3-  
239 I3- triiodide i3-  
240 HCCCl Chloroacetylene hcccl  
241 HCCBr bromoacetylene hccbr  
242 HFCO formyl fluoride hfco  
243 BHF2 Difluoroborane bhf2  
244 BHCl2 Borane, dichloro- bhcl2  
245 CHCl2 dichloromethyl radical chcl2  
246 CHBr2 dibromomethyl radical chbr2  
247 CH2FCl fluorochloromethane ch2fcl  
248 CH2BrF Methane, bromofluoro- ch2fbr  
249 CH2FI fluoroiodomethane ch2fi  
250 CH2ClI chloroiodomethane ch2cli  
251 CH2BrI bromoiodomethane ch2bri  
252 CH2I2 Diiodomethane ch2i2  
253 CH2CHF+ fluoroethene cation ch2chf+  
254 C2H3Cl Ethene, chloro- ch2chcl  
255 C2H3Br vinyl bromide c2h3br  
256 C2H3I Vinyl iodide c2h3i  
257 CH3OCl methyl hypochlorite ch3ocl  
258 CH2CH2Cl 2-chloroethyl radical ch2ch2cl  
259 CHClCH3 1-chloroethyl radical chclch3  
260 C2H5F fluoroethane c2h5f  
261 CH3CH2Cl Ethyl chloride c2h5cl  
262 CH3SiFH2 fluoromethylsilane ch3sifh2  
263 C2H5I Ethyl iodide c2h5i  
264 XeF2 Xenon difluoride xef2  
265 C4H2 Diacetylene c4h2  
266 C2H3CCH 1-Buten-3-yne c2h3cch  
267 H2CCCCH2 Butatriene h2cccch2  
268 C4H6 Cyclobutene c822355  
269 C4H6 Methylenecyclopropane c6142730  
270 CH2CCHCH3 1,2-Butadiene butad12  
271 CH2CHCHCH2 1,3-Butadiene c106990  
272 CH3CCCH3 2-Butyne c503173  
273 CHCCH2CH3 1-Butyne c107006  
274 CH3CHCHCH2 methylallyl radical c4h7  
275 C4H8 methylcyclopropane mcp  
276 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
277 CH3CHCHCH3 2-Butene, (E)- bute2e  
278 CH3CHCHCH3 2-Butene, (Z)- bute2z  
279 B(CH3)3 trimethylborane bme3  
280 Al(CH3)3 trimethyl aluminum tma  
281 C(CH3)3 Tert-butyl radical tbutyl  
282 CH2CH(CH3)2 Isobutyl radical isobutyl  
283 CH3CHCH2CH3 2-Butyl radical butyl2  
284 CH3CH(CH3)CH3 Isobutane isobutane  
285 SiH(CH3)3 trimethylsilane trimsi  
286 P4 Phosphorus tetramer p4  
287 HCCCN Cyanoacetylene hcccn  
288 C3H3N acrylonitrile ch2chcn  
289 CH3N3 methyl azide ch3n3  
290 NH2CCNH2 Diaminoacetylene daa  
291 NH2CH2CN Aminoacetonitrile aan  
292 CH3NHN2+ methyl azide, protonated ch3nhn2+  
293 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
294 H2NCHCHNH2 diaminoethylene dae  
295 CH6N3+ guanidinium ch6n3+  
296 C3H7N Cyclopropylamine cpram  
297 C3H7N Azetidine azet  
298 C4H8 cyclobutane cbutane  
299 C2H8N2 Ethylenediamine ethdiam  
300 CH3CH(NH2)CH3 2-Propanamine pram2  
301 N(CH3)3 Trimethylamine trimeam  
302 NH2CH2CH2CH3 1-Propanamine pram1  
303 P(CH3)3 trimethylphosphine tmp  
304 As(CH3)3 trimethyl arsine tmas  
305 (CH3)3NH+ protonated trimethyl amine ptma  
306 C3H7NH3+ n-propylamine, protonated c3h7nh2  
307 Li2O2 dilithium dioxide li2o2  
308 K2O2 dipotassium dioxide k2o2  
309 B2O2 Diboron dioxide b2o2  
310 CO3 Carbon trioxide co3  
311 CO3-- carbonate co3--  
312 CS3-- Carbonotrithioate cs3--  
313 NO3 Nitrogen trioxide no3  
314 SeO3 selenium trioxide seo3  
315 TeO3 Tellurium trioxide teo3  
316 HCO3- bicarbonate anion hco3-  
317 HSO3 Hydroxysulfonyl radical hso3  
318 NH2NO2 nitramide nh2no2  
319 C2H2CO cyclopropenone c2h2co  
320 HCCCHO 2-propynal hcccho  
321 C2H2O2+ Ethanedial cation c2h2o2+  
322 H2CO3 Carbonic acid h2co3  
323 H2CS3 thiocarbonic acid h2cs3  
324 H2NO3+ Nitric Acid, Protonated h2no3+  
325 H2SO3 Sulfurous acid h2so3  
326 HOCH2CN cyanomethanol hoch2cn  
327 CH3COO- acetate anion ch3coo-  
328 CH3ONO Methyl nitrite ch3ono  
329 NH2COOH Carbamic acid nh2cooh  
330 H3CO3+ carbonic acid, protonated h3co3+  
331 C3H4O 2-Propyn-1-ol c107197  
332 C3H4O allenol c9000071  
333 C3H4O Cyclopropanone cpone  
334 C3H4O Methylketene c6004440  
335 NH2CONH2+ Urea cation urea+  
336 NH2CSNH2 Thiourea thiourea  
337 C2H4O2 1,3-dioxetane c2h4o2  
338 CH3COOH Acetic acid ch3cooh  
339 CH3OCHO methyl formate ch3ocho  
340 CHOCH2OH hydroxy acetaldehyde haa  
341 NH2COOH2+ Carbamic acid, O-protonated nh2cooh2+  
342 NH3COOH+ protonated Carbamic acid nh3cooh+  
343 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
344 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
345 HCOOHH2O Formic acid water dimer hcoohh2o  
346 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
347 CH2C(OH)NH2 1-amino vinyl alchohol ava  
348 CH3C(OH)=NH Ethaninidic acid eia  
349 CH3CHNOH Acetaldoxime acetaldoxime  
350 CH3CONH2 Acetamide acetamide  
351 HCONHCH3 N-methylformamide nmfa  
352 CH3CSNH2 Ethanethioamide ch3csnh2  
353 CH5N2O+ urea, N-protonated ch4n2o+  
354 H2NCOHNH2+ urea, protonated ureah+  
355 C2H5OO ethylperoxy radical c2h5oo  
356 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
357 C3H5OH Cyclopropanol cproh  
358 C3H6O 2-Propen-1-ol c107186  
359 C3H6O Acetone enol enol  
360 C3H6O Oxetane oxetane  
361 C3H6O Propylene oxide prox  
362 CH3COCH3- acetone anion ch3coch3-  
363 C3H6S Thietane thietane  
364 C3H6S Thiirane, methyl- methiirane  
365 CH3CSCH3 Thioacetone ch3csch3  
366 C2H6O2 1,2-Ethanediol ethdiol  
367 CH3OOCH3 dimethylperoxide dmp  
368 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
369 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
370 CH3COHCH3+ acetone, protonated acetoneh+  
371 HOCH2CH2NH2 monoethanolamine mea  
372 CH3CHOHCH3 Isopropyl alcohol isoproh  
373 CH3OC2H5 Ethane, methoxy- etome  
374 C3H7SH 1-Propanethiol prsh  
375 CH3CHSHCH3 2-Propanethiol isoprsh  
376 CH3SCH2CH3 Ethane, (methylthio)- etsme  
377 H2OCH3OCH3 water dimethylether dimer h2och3och3  
378 Na2F2 Sodium Fluoride Dimer na2f2  
379 Na2Cl2 Disodium dichloride na2cl2  
380 C2F2 difluoroacetylene c2f2  
381 C2Cl2 dichloroacetylene c2cl2  
382 FNO2 Nitryl fluoride fno2  
383 FONO Nitrosyl hypofluorite fono  
384 ClNO2 Nitryl chloride clno2  
385 ClONO chlorine nitrite clono  
386 N2F2 (Z)-Difluorodiazene n2f2_z  
387 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
388 CCl2O Phosgene cl2co  
389 BClF2 Chlorodifluoroborane bclf2  
390 AlF2Cl Aluminum chloride difluoride alclf2  
391 ScF3 Scandium trifluoride ScF3  
392 AlFCl2 Aluminum dichloride fluoride alcl2f  
393 AlCl3 Aluminum trichloride alcl3  
394 BBr3 Boron tribromide bbr3  
395 AlBr3 Aluminum Bromide albr3  
396 ClO3 Chlorine trioxide clo3  
397 ClO3- chlorate anion clo3-  
398 BrO3- Bromate anion bro3-  
399 CF3 Trifluoromethyl radical cf3  
400 SiF3 Silicon trifluoride radical sif3  
401 CCl3 Trichloromethyl radical ccl3  
402 CBr3 tribromomethyl radical cbr3  
403 FOOF Perfluoroperoxide foof  
404 F2SO Thionyl Fluoride f2so  
405 ClOOCl Dichlorine dioxide cloocl  
406 SOCl2 thionyl chloride socl2  
407 SeOCl2 selenium oxychloride seocl2  
408 PF3 Phosphorus trifluoride pf3  
409 AsF3 Arsenic trifluoride asf3  
410 PCl3 Phosphorus trichloride pcl3  
411 SbF3 Antimony Trifluoride sbf3  
412 AsCl3 Arsenous trichloride ascl3  
413 SbCl3 Antimony Trichloride sbcl3  
414 AsBr3 Arsenic tribromide asbr3  
415 NI3 Nitrogen triiodide ni3  
416 PI3 Phosphorus triiodide pi3  
417 ClSSCl Disulfur dichloride s2cl2  
418 ClF3 Chlorine trifluoride clf3  
419 BrF3 Bromine trifluoride brf3  
420 IF3 iodone trifluoride if3  
421 CHF2Cl difluorochloromethane chf2cl  
422 CHFCl2 fluorodichloromethane chfcl2  
423 CDCl3 trichloromethane-d cdcl3  
424 SiHCl3 Trichlorosilane sihcl3  
425 CHF2I difluoroiodomethane chf2i  
426 CHBr2F dibromofluoromethane chbr2f  
427 CHFClI fluorochloroiodomethane chfcli  
428 CHCl2I dichloroiodomethane chcl2i  
429 CHBr3 bromoform chbr3  
430 CHI3 Iodoform chi3  
431 NF3H+ protonated nitrogen trifluoride nf3h+  
432 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
433 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
434 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
435 C2H2ClF 1-chloro-1-fluoroethylene c2h2clf  
436 CHFCHCl (E)-1-chloro-2-fluoroethene chfchcle  
437 CHFCHClz (Z)-1-Chloro-2-fluoroethene chfchclz  
438 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
439 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
440 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
441 C2H2Br2 1,1-dibromoethene c2h2br2  
442 CH2FCHO Fluoroacetaldehyde ch2fcho  
443 CH3COF Acetyl fluoride ch3cof  
444 CH2ClCHO chloroacetaldehyde ch2clcho  
445 CH3COCl Acetyl Chloride ch3cocl  
446 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- ch2fch2cl  
447 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
448 CH2ClCH2Cl Ethane, 1,2-dichloro- ch2clch2cl  
449 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
450 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
451 CH2BrCH2Br Ethane, 1,2-dibromo- ch2brch2br  
452 CH2CFCH3 2-fluoropropene 2fpro  
453 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
454 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
455 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
456 CH2ClCH2OH 2-Chloroethanol ch2clch2oh  
457 CH2ClCH2OH2+ 2-chloroethanol, protonated ch2clch2oh2+  
458 CH2FCH2CH3 1-Fluoropropane prf1  
459 CH3CH2CH2Br n-propyl bromide prbr  
460 CH3CHBrCH3 i-propyl bromide iprbr  
461 C3H9O+ trimethyl oxonium cation c3h9o+  
462 C5H5 cyclopentadienyl radical c5h5  
463 C5H5- cylopentadienyl anion c5h5-  
464 C5H6 1,3-Cyclopentadiene c542927  
465 C5H6 1-Buten-3-yne, 2-methyl- c78808  
466 C5H6 3-Penten-1-yne, (E)- c2004695  
467 C5H6 3-Penten-1-yne, (Z)- c1574409  
468 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
469 C5H6 Cyclopropylacetylene c6746947  
470 C5H6 Propellane propellane  
471 C5H7 1,3-pentadienyl radical pdyl  
472 C5H7 cyclopentenyl radical cpyl  
473 C5H8 1,2-Butadiene, 3-methyl- c598254  
474 C5H8 1,2-Pentadiene c591957  
475 C5H8 1,3-Butadiene, 2-methyl- c78795  
476 C5H8 1,3-Pentadiene, (E)- c2004708  
477 C5H8 1,3-Pentadiene, (Z)- c1574410  
478 C5H8 1,4-Pentadiene c591935  
479 C5H8 1-pentyne a1pentyne  
480 C5H8 2,3-Pentadiene c591968  
481 C5H8 Cyclobutane, methylene- c1120565  
482 C5H8 Cyclopentene c142290  
483 C5H8 Ethenylcyclopropane c693867  
484 CH3CCCH2CH3 2-Pentyne 2pentyne  
485 C5H10 1-Butene, 2-methyl- c563462  
486 C5H10 2-Butene, 2-methyl- c513359  
487 C5H10 2-Pentene, (E)- c646048  
488 C5H10 2-Pentene, (Z)- c627203  
489 C5H10 Cyclopentane c287923  
490 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
491 CH2CHCH2CH2CH3 1-pentene pentene  
492 C5H11 2-Methylbut-2-yl radical c4348350  
493 C5H12 Butane, 2-methyl- buta2  
494 C5H12 Pentane pentane  
495 C5H12 Propane, 2,2-dimethyl- neopentane  
496 Si(CH3)4 tetramethylsilane tms  
497 N2O3 Dinitrogen trioxide n2o3  
498 C3H2N2 Malononitrile c3h2n2  
499 CH2N4 1H-Tetrazole 1htz  
500 C3H3N2 imidazolyl radical im  
501 C3H3N2- imidizolyl anion im-  
502 C2H3N3 1H-1,2,4-Triazole c288880  
503 C4H4N pyrrolide radical c4h4n  
504 C4H4N- pyrrolide anion c4h4n-  
505 C3H4N2 1H-Imidazole 1himidaz  
506 C3H4N2 1H-Pyrazole 1hpyraz  
507 C3H4N2 2H-Imidazole imid2h  
508 C4H5N (E)-2-Butenenitrile c627269  
509 C4H5N (Z)-2-Butenenitrile c1190767  
510 C4H5N 2H-pyrrole pyrrole2  
511 C4H5N 3H-pyrrole pyrrole3  
512 C4H5N Cyclopropanecarbonitrile c5500210  
513 C4H5N Pyrrole pyrrole  
514 CH2CHCH2CN Allylcyanide ch2chch2cn  
515 C4H6N+ pyrrole, alpha-protonated appyr  
516 C4H6N+ pyrrole, beta-protonated bppyr  
517 C4H6N+ pyrrole, protonated ppyr  
518 C3H6N2 3-Aminopropionitrile c151188  
519 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
520 CH3CH2CH2CN Butanenitrile c109740  
521 C5H8 Bicyclo[2.1.0]pentane c185944  
522 C5H8 Spiropentane c157404  
523 C4H9N Cyclobutylamine cbam  
524 C4H9N Pyrrolidine pyrrolidine  
525 C3H10N2 1,2-Diaminopropane diampr12  
526 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
527 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
528 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
529 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
530 NH(C2H5)2 diethylamine dea  
531 NC4H12+ tetramethyl ammonium cation nc4h12+  
532 MgCO3 Magnesium Carbonate mgco3  
533 BeCO3 Beryllium Carbonate beco3  
534 CaCO3 Calcium Carbonate caco3  
535 ONONO Nitrosyl nitrite onono  
536 PO4--- phosphate po4---  
537 SO4-- sulfate so4--  
538 HOONO2 peroxy nitric acid hoono2  
539 HSO4- bisulfate anion hso4-  
540 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
541 CHOCOOH oxo acetic acid oaa  
542 CHOOCHO diformyl ether choocho  
543 H2SO4 Sulfuric acid h2so4  
544 H2SeO4 Selenic acid h2seo4  
545 C3H3NO Oxazole oxazole  
546 C3H3NS Thiazole thiazole  
547 CH3C(O)OO acetyl peroxy radical ch3coo2  
548 CH3NO3 Methyl nitrate ch3no3  
549 H3PO4 Phosphoric Acid h3po4  
550 C4H4O+ Furan cation furan+  
551 CH3COCCH 3-butyn-2-one c1423605  
552 C4H4S Thiophene furans  
553 C4H4Se selenophene c4h4se  
554 C3H4O2 β–Propiolactone beta  
555 C3H4O2 2-Propenoic acid propenoic2  
556 C3H4O2 Methyl glyoxal megly  
557 C3H4O2 propanedial propanedial  
558 C3H4O2 propenalol propenalol  
559 HOCHCCHOH allenediol aldiol  
560 C2H4O3 trioxolane124 triox  
561 HOCH2COOH Hydroxyacetic acid hac  
562 CH2CHCONH2 Acrylamide c79061  
563 CH3OCH2CN Methoxyacetonitrile c1738369  
564 CH5N3S Hydrazinecarbothioamide c79196  
565 H2NCH2COOH Glycine glycine  
566 CH3SO2NH2 methanesulfonamide ch3so2nh2  
567 C4H6O cis-2-butenal butenal2c  
568 C4H6O Cyclobutanone cbutone  
569 C4H6O Furan, 2,3-dihydro- furan23h  
570 C4H6O Furan, 2,5-dihydro- furan25h  
571 CH2CHOCHCH2 Vinyl ether vinylether  
572 CHOCHCHCH3 2-Butenal butenal2  
573 C4H6S Thiophene, 2,3-dihydro- thiop23h  
574 C4H6S Thiophene, 2,5-dihydro- thiop25h  
575 C2H6N2O Urea, methyl- c598505  
576 C3H6O2 1,3-Dioxolane dioxolane  
577 CH3CH2COOH Propanoic Acid propanoic  
578 CH3COOCH3 methyl acetate aame  
579 HCOOC2H5 Ethyl formate faee  
580 C2H6O2S Dimethyl sulfone c67710  
581 CH3SSSCH3 dimethyl trisulfide c2h6s3  
582 C3H7NO dimethylformamide dmf  
583 C3H7NO Propanamide propanam  
584 C2H3OC2H5 Ethene, ethoxy- c109922  
585 C4H8O Cyclobutanol c2919235  
586 C4H8O Furan, tetrahydro- thf  
587 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
588 CH3COCH2CH3 2-Butanone buta2one  
589 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
590 CHOCH2CH2CH3 Butanal butanal  
591 C4H8S Thiophene, tetrahydro- tht  
592 C3H8O2 1,3-Propanediol c504632  
593 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
594 C3H8O2 Methane, dimethoxy- c109875  
595 C3H8O2 Propylene glycol c57556  
596 C3H8S2 1,3-Propanedithiol c109808  
597 C4H10O 1-Butanol butanol1  
598 C4H10O 1-Propanol, 2-methyl- c78831  
599 C4H10O 2-Butanol, (.+/-.)- butanol2  
600 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
601 C4H10O Methyl propyl ether meopr  
602 C4H10O Propane, 2-methoxy- c598538  
603 C4H10O+ 1-Butanol cation butanol1+  
604 C(CH3)3SH 2-Propanethiol, 2-methyl- tbush  
605 C2H5SC2H5 Diethyl sulfide etset  
606 C4H9SH 1-Butanethiol bush  
607 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
608 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
609 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
610 FNO3 Fluorine nitrate fno3  
611 ClONO2 Chlorine nitrate clono2  
612 BrONO2 Bromine nitrate brono2  
613 TiCl4 Titanium tetrachloride ticl4  
614 ClO4- perchlorate anion clo4-  
615 BF4- tetrafluoroboron anion bf4-  
616 ClFO3 Perchloryl fluoride clfo3  
617 SO2F2 Sulfuryl fluoride so2f2  
618 SO2Cl2 Sulfuryl chloride so2cl2  
619 F3NO Nitrogen trifluoride oxide f3no  
620 F3PO Phosphoryl fluoride pf3o  
621 Cl3PO Phosphoryl chloride pcl3o  
622 CF4 Carbon tetrafluoride cf4  
623 SiF4 Silicon tetrafluoride sif4  
624 TiF4 Titanium tetrafluoride tif4  
625 CFCl3 Trichloromonofluoromethane cfcl3  
626 CCl4+ Carbon tetrachloride cation ccl4+  
627 SiCl4 Silane, tetrachloro- sicl4  
628 CBrCl2F bromodichlorofluoromethane cbrcl2f  
629 CF3I trifluoroiodomethane cf3i  
630 CBrCl3 Methane, bromotrichloro- cbrcl3  
631 CBr2F2 Methane, dibromodifluoro- cbr2f2  
632 GeCl4 Germanium Tetrachloride gecl4  
633 CBr2ClF dibromochlorofluoromethane cbr2clf  
634 CBr2Cl2 dibromodichloromethane cbr2cl2  
635 CCl3I trichloroiodomethane ccl3i  
636 CFBr3 fluorotribromomethane cfbr3  
637 CFClBrI fluorochlorobromoiodomethane cfclbri  
638 CBr3Cl tribromochloromethane cbr3cl  
639 CF2I2 difluorodiiodomethane cf2i2  
640 CBr4 Carbon tetrabromide cbr4  
641 CCl2I2 dichlorodiiodomethane ccl2i2  
642 SiBr4 Silicon tetrabromide sibr4  
643 CBr3I tribromoiododmethane cbr3i  
644 GeBr4 Germanium tetrabromide gebr4  
645 CI4 tetraiodomethane ci4  
646 SiI4 silicon tetraiodide sii4  
647 ClOF3 Chlorine trifluoride oxide clof3  
648 SeF4 Selenium tetrafluoride sef4  
649 SCl4 Sulfur tetrachloride scl4  
650 C2HF3 Trifluoroethylene c2hf3  
651 CHClCCl2 Trichloroethylene chclccl2  
652 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
653 HClO4 perchloric acid hclo4  
654 HSO3F Fluorosulfonic acid hso3f  
655 CF3OH trifluoromethanol cf3oh  
656 CHClCCHCl 1,3-dichloroallene chclcchcl  
657 CHCl2CHO dichloroacetaldehyde chcl2cho  
658 PF3CH2 phosphorane, trifluoromethylene- pf3ch2  
659 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
660 CHF2CH2F Ethane, 1,1,2-trifluoro ch2fchf2  
661 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
662 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
663 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
664 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
665 SiCl3CH3 methyltrichlorosilane sicl3ch3  
666 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
667 NH3BCl3 Amminetrichloroboron nh3bcl3  
668 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
669 CH2CClCHCH2 1,3-Butadiene, 2-chloro- c4h5cl  
670 C3H5ClO Oxirane, (chloromethyl)- c106898  
671 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
672 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
673 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
674 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
675 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
676 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
677 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
678 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
679 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
680 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
681 CH2ClCHCHCH3 2-Butene, 1-chloro- bute2cl1  
682 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
683 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
684 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
685 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
686 C4H9F 1-fluorobutane butaf1  
687 CH3CHFCH2CH3 2-fluorobutane butaf2  
688 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
689 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
690 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
691 XeF4 Xenon tetrafluoride xef4  
692 CF3PH2 phosphine, (trifluoromethyl)- cf3ph2  
693 NH3BF3 Amminetrifluoroboron nh3bf3  
694 C6H2 hexatriyne c6h2  
695 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
696 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
697 C6H5 phenyl phenyl  
698 C6H6 Prismane prismane  
699 C6H6 1,2,4,5-Hexatetraene ht1245  
700 C6H6 2,4-Hexadiyne hexadiyne  
701 C6H6 3,4-Dimethylenecyclobutene cb34m  
702 C6H6 Benzvalene bv  
703 C6H6 Dewar Benzene dewar  
704 C6H6 Hexa-1,5-diene-3-yne hdy153  
705 C6H6 Trimethylenecycopropane tmcp  
706 C6H6+ Benzene cation c6h6+  
707 C6H7+ benzene, protonated c6h7+  
708 C6H8 (E)-hexa-1,3,5-triene c821078  
709 C6H8 (E)-hexa-2,3,4-triene c59660650  
710 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
711 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
712 C6H8 1,3-Cyclohexadiene cyhexadiene13  
713 C6H8 1,4-Cyclohexadiene cyhexadiene14  
714 C6H8 3-Methylenecyclopentene c930267  
715 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
716 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
717 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
718 C6H10 1,3-Hexadiene, (E)- hexdi13e  
719 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
720 C6H10 1,4-Hexadiene, (E)- hexdi14t  
721 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
722 C6H10 1,5-Hexadiene c592427  
723 C6H10 1-Butyne, 3,3-dimethyl- c917920  
724 C6H10 1-Hexyne hexyne1  
725 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
726 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
727 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
728 C6H10 2-Hexyne c764352  
729 C6H10 3-Hexyne hexyne3  
730 C6H10 cyclohexene cyclohexene  
731 C6H10 Cyclopentene, 1-methyl- c693890  
732 C6H10 Cyclopentene, 3-methyl- c1120623  
733 C6H10 Cyclopentene, 4-methyl- c1759815  
734 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
735 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
736 C6H12 (E)-2-Hexene e2hexene  
737 C6H12 (E)-3-methylpent-2-ene c616126  
738 C6H12 (E)-hex-3-ene e3hexene  
739 C6H12 (Z)-3-methylpent-2-ene c922623  
740 C6H12 (Z)-hex-2-ene z2hexene  
741 C6H12 (Z)-hex-3-ene z3hexene  
742 C6H12 2,3-dimethylbut-1-ene c563780  
743 C6H12 2,3-dimethyl-but-2-ene tmeet  
744 C6H12 3-methylenepentane c760214  
745 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
746 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
747 C6H12 Cyclohexane cyclohexane  
748 C6H12 Cyclopentane, methyl- c96377  
749 C6H12 Ethylcyclobutane c4806615  
750 C6H12 hex-1-ene hexene1  
751 C6H14 Butane, 2,2-dimethyl- buta22  
752 C6H14 Butane, 2,3-dimethyl- buta23  
753 C6H14 Hexane hexane  
754 C6H14 Pentane, 2-methyl- penta2  
755 C6H14 Pentane, 3-methyl- penta3  
756 C4N2 2-Butynedinitrile c4n2  
757 N3P3 1,3,5,2,4,6-Triazatriphosphorine n3p3  
758 C4H2N2 Fumaronitrile c4h2n2  
759 C3H3N3 1,3,5-Triazine triazine135  
760 CH3N5 5-Aminotetrazole c4418615  
761 C4H4N2 1,3-Diazine diazine13  
762 C4H4N2 Pyrazine pyrazine  
763 C4H4N2 Pyridazine pyridazine  
764 C4H4N2 Succinonitrile c110612  
765 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
766 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
767 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
768 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
769 C5H5N E-2,4-pentadienenitrile bdcn  
770 C5H5N Pyridine pyridine  
771 B3N3H6 borazine borazine  
772 C6H6 Fulvene fulvene  
773 C5H6N+ Pyridinium c5h6n  
774 C4H6N2 1H-Imidazole, 2-methyl- c693981  
775 C5H7N (E)-2-Pentenenitrile c26294984  
776 C5H7N (E)-3-Pentenenitrile c16529661  
777 C5H7N (Z)-2-Pentenenitrile c25899507  
778 C5H7N 1H-Pyrrole, 1-methyl- c96548  
779 C5H7N Cyclobutanecarbonitrile c4426113  
780 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
781 C5H9N Butanenitrile, 2-methyl- c18936179  
782 C5H9N Pentanenitrile c110598  
783 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
784 C6H10 Bicyclo[3.1.0]hexane c285585  
785 C5H11N Cyclopentanamine cypentam  
786 C5H11N Piperidine piper  
787 C4H12N2 1,2-Butanediamine c4426486  
788 C4H12N2 2-Methyl-1,2-propanediamine c811938  
789 Li2CO3 Lithium Carbonate li2co3  
790 Na2CO3 Sodium Carbonate na2co3  
791 MgSO4 Magnesium Sulfate mgso4  
792 C2H2O4 Oxalic Acid oxalic  
793 C2H3NO3 Oxamic acid oxamic  
794 C4H4O2 2(5H)-Furanone furanone  
795 C4H4O2 2-Oxetanone, 4-methylene- c674828  
796 C2H4N2O2 Oxalamide oxalamide  
797 C2H4N2S2 Ethanedithioamide c79403  
798 C2H4CO3 Ethylene carbonate etco3  
799 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
800 C3H4S3 1,3-Dithiolane-2-thione c822388  
801 C4H5NO 3-Methylisoxazole isox3m  
802 C4H5NO Isoxazole, 5-methyl- c5765446  
803 C4H5NS 4-Methylthiazole c693958  
804 C2H5NO3 Nitric acid, ethyl ester c625581  
805 C5H6O 2-methylfuran furan2m  
806 C5H6O 3-Methylfuran furan3m  
807 C5H6O Pentadienal pdal  
808 C5H6S Thiophene, 2-methyl- c554143  
809 C5H6S Thiophene, 3-methyl- c616444  
810 C4H6O2 2,3-Butanedione c431038  
811 C4H6O2 2-Propenoic acid, methyl ester c96333  
812 C4H6O2 Crotonic Acid crot  
813 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
814 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
815 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
816 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
817 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
818 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
819 C4H6OS Vinyl sulfoxide c1115157  
820 CH6N4S Carbonothioic dihydrazide thiacarb  
821 C2H6N2O2 (E)-Azodioxymethane c37765154  
822 C2H6N2O2 Dimethylnitroamine c4164287  
823 C3H6S3 1,3,5-Trithiane c3h6s3  
824 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
825 C2H6O3S Sulfurous acid, dimethyl ester c616422  
826 C4H7NO 2-Pyrrolidinone c616455  
827 C4H7NO Ethoxyacetonitrile etoaccn  
828 C4H7NO Methacrylamide c79390  
829 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
830 HCONH2CN2H4 formamide aminomethanimine dimer d13  
831 C3H7ONO Propyl nitrite prono  
832 CH3CH(CH3)ONO Isopropyl nitrite c541424  
833 CH3CH(NH2)COOH Alanine alanine  
834 CH3NHCH2COOH Sarcosine sarcosine  
835 NH2CH2CH2COOH β–alanine betaalanine  
836 NH2COOC2H5 Urethane urethane  
837 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
838 C5H8O Cyclopentanone c120923  
839 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
840 C5H8O Methyl cyclopropyl ketone c765435  
841 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
842 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- c96311  
843 NH2CONHC2H5 Urea, ethyl- c625525  
844 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
845 C4H8O2 1,4-Dioxane dioxan14  
846 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
847 C4H8OS s-Ethyl thioacetate c625605  
848 C3H8O3 1,2,3-Propanetriol glycerin  
849 C3H8O2S (Methylsulfonyl)ethane c594434  
850 C4H9NO Butanamide c541355  
851 C4H9NO Propanamide, 2-methyl- c563837  
852 C5H10O 2-Butanone, 3-methyl- c563804  
853 C5H10O 2H-Pyran, tetrahydro- c142687  
854 C5H10O 2-methylbutyraldehyde 2meba  
855 C5H10O 2-Pentanone mpk  
856 C5H10O 3-Pentanone dek  
857 C5H10O Cyclopentanol c96413  
858 C5H10O Oxetane, 3,3-dimethyl- c6921353  
859 C5H10O Pentanal pal  
860 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
861 C5H10S 3-Ethylthio-1-propene c5296628  
862 C5H10S Cyclopentanethiol c1679078  
863 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
864 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
865 C4H10O2 1,1-Dimethoxyethane c534156  
866 C4H10O2 1,3-Butanediol budiol13  
867 C4H10O2 1,4-Butanediol budiol14  
868 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
869 C4H10OS Diethyl sulfoxide c70291  
870 C4H10S2 1,4-Butanedithiol budisl14  
871 C4H11NO Diethylhydroxylamine c3710847  
872 C5H12O 1-Butanol, 2-methyl- c137326  
873 C5H12O 1-Butanol, 3-methyl- c123513  
874 C5H12O 1-Pentanol pentanol1  
875 C5H12O 2-Butanol, 3-methyl- c598754  
876 C5H12O 2-Pentanol peol2  
877 C5H12O 3-Pentanol pentan3ol  
878 C5H12O Butane, 1-methoxy- meobu  
879 C5H12O Propane, 1-ethoxy- proet  
880 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
881 C5H12S 1-Butanethiol, 2-methyl- c1878188  
882 C5H12S 1-Butanethiol, 3-methyl- c541311  
883 C5H12S 1-Pentanethiol c110667  
884 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
885 C5H12S 2-Butanethiol, 2-methyl- c1679090  
886 C5H12S 2-Butanethiol, 3-methyl- c2084186  
887 C5H12S Butane, 1-(methylthio)- c628295  
888 C5H12S Ethyl propyl sulfide c4110503  
889 C5H12S Propane, 2-(ethylthio)- c5145993  
890 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
891 C4F2 difluorobutadiyne c4f2  
892 ClCOClCO Oxalyl chloride oxcl  
893 CF3CN Acetonitrile, trifluoro- cf3cn  
894 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
895 B2F4 Diboron tetrafluoride b2f4  
896 B2Cl4 Diboron tetrachloride b2cl4  
897 C2F4 Tetrafluoroethylene c2f4  
898 C2F4+ Tetrafluoroethylene cation c2f4+  
899 C2ClF3 Ethene, chlorotrifluoro- c2f3cl  
900 CF2CCl2 difluorodichloroethylene cf2ccl2  
901 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene cfclcclf  
902 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene cfclcfcl  
903 C2FCl3 fluorotrichloroethene c2fcl3  
904 C2Cl4 Tetrachloroethylene c2cl4  
905 C2Br4 tetrabromoethene c2br4  
906 SiF5- silicon pentafluoride anion sif5-  
907 SOF4 Sulfur tetrafluoride oxide sof4  
908 AsF5 Arsenic pentafluoride asf5  
909 PCl5 Phosphorus pentachloride pcl5  
910 SF5+ pentafluoro sulfur cation sf5+  
911 SbCl5 Antimony pentachloride sbcl5  
912 BrF5 bromine pentafluoride brf5  
913 IF5 pentafluoroiodine if5  
914 CF3CHO trifluoroacetaldehyde cf3cho  
915 CCl3CHO trichloroacetaldehyde ccl3cho  
916 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- chfclchclf  
917 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
918 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
919 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
920 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR chfclchfcl  
921 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
922 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- chcl2chcl2  
923 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane c2h2cl2f2  
924 CF3COOH trifluoroacetic acid cf3cooh  
925 C4H3ClO Furan, 2-chloro fur2cl  
926 C4H3ClO Furan,3-chloro fur3cl  
927 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
928 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
929 C4H8Cl2 1,4-Dichlorobutane c110565  
930 C4H8Cl2 Butane, 1,2-dichloro- c616217  
931 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
932 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
933 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
934 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
935 C5H11Cl Pentane, 1-chloro- pencl1  
936 C4H8O2 Butanoic acid bua  
937 C6H5CH2 benzyl radical benzyl  
938 C7H7+ cycloheptatrienyl cation c7h7+  
939 C6H5CH3 toluene toluene  
940 C7H8 cycloheptatriene cht  
941 C7H8 Norbornadiene norbor  
942 C7H8 Quadricyclane qucy  
943 C7H12 Norbornane nor  
944 C7H14 cycloheptane c7h14  
945 C7H16 2-methylhexane 2mhex  
946 C7H16 3-methylhexane hex3m  
947 C7H16 heptane heptane  
948 CH(CN)3 tricyanomethane mecn3  
949 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
950 C6H7N 2-Methylpyridine mp  
951 C6H5NH2 aniline aniline  
952 C6H13N cyclohexanamine cham  
953 C6H15N triethylamine tea  
954 N2O5 Dinitrogen pentoxide n2o5  
955 C4H2O3 Maleic Anhydride malan  
956 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
957 C6H5O phenoxy radical phenoxy  
958 C5H5NO 2(1H)-Pyridinone c72762006  
959 C5H5NO 2(3H)-Pyridinone c9000048  
960 C5H5NO 2(5H)-Pyridinone c9000037  
961 C5H5NO 2-Pyridinol c109104  
962 C5H5NO 3(2H)-Pyridinone c9000004  
963 C5H5NO 3(4H)-Pyridinone c9000026  
964 C5H5NO 3(6H)-Pyridinone c9000015  
965 C5H5NO 3-Pyridinol c109002  
966 C5H5NO 4(1H)-Pryidinone c9000060  
967 C5H5NO 4(3H)-Pryidinone c9000059  
968 C5H5NO 4-Pyridinol c626642  
969 C6H5OH phenol phenol  
970 C6H6O 2,4-Cyclohexadienone c24599573  
971 C6H6O 2,5-Cyclohexadienone c5664335  
972 C6H5SH Benzenethiol phsh  
973 HO2CCHNH2CH2OH Serine serine  
974 C5H8O2 Acetylacetone acac  
975 C4H8O2S Sulfolane sulfolane  
976 C7H10 Norbornene norbornene  
977 CH(C2H3)3 trivinyl methane tvm  
978 C6H10O cyclohexanone chexo  
979 C6H12O hexanal c6h12o  
980 C3H7OC3H7 di-n-propyl ether propr  
981 F2CCCF2 tetrafluoroallene pfa  
982 CF3COO- trifluoro acetate anion cf3coo-  
983 CF3COF trifluoroacetyl fluoride cf3cof  
984 CF3COCl trifluoroacetyl chloride cf3cocl  
985 PF6 Hexafluorophosphate neutral pf6  
986 PF6- Hexafluorophosphate ion pf6-  
987 SeF6 Selenium hexafluoride sef6  
988 SF5Cl sulfur chloropentafluoride sf5cl  
989 CF3CHF2 pentafluoroethane cf3chf2  
990 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
991 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
992 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
993 CCl3CHCl2 pentachloroethane ccl3chcl2  
994 C6H5F Fluorobenzene bzf  
995 C6H5Cl chlorobenzene bzcl  
996 C6H5Br bromobenzene bzbr  
997 C8H6 Calicene calicene  
998 C6H5CCH phenylacetylene phac  
999 C8H6 benzocyclobutadiene bcbd  
1000 C8H6 Pentalene pentalene  
1001 C6H5CHCH2 Styrene styrene  
1002 C8H8 cyclooctatetraene cot  
1003 C6H5CH2CH3 Ethylbenzene etbz  
1004 CH3C6H4CH3 meta-xylene mxylene  
1005 CH3C6H4CH3 paraxylene pxylene  
1006 C8H16 cyclooctane cyclooct  
1007 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1008 C8H18 Octane c8h18  
1009 C6H5CN phenyl cyanide phcn  
1010 C4O4-- squarate dianion c4o4--  
1011 S4N4 Tetrasulfur tetranitride s4n4  
1012 S8 Octasulfur s8  
1013 C6H4O2 parabenzoquinone pbq  
1014 C4H4N2O2 Uracil uracil  
1015 C6H5OCH3 Anisole anisole  
1016 C5H9NO2 Proline proline  
1017 C4F4 tetrafluorcyclobutadiene c4f4  
1018 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
1019 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1020 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1021 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1022 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1023 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1024 C2F6 hexafluoroethane c2f6  
1025 C2Cl6 hexachloroethane c2cl6  
1026 IF7 Iodine heptafluoride if7  
1027 C6H4F2 metadifluorobenzene mdfb  
1028 C6H4Cl2 1,2-dichlorobenzene dcb12  
1029 C6H4Cl2 1,3-dichlorobenzene dcb13  
1030 C6H4Cl2 1,4-dichlorobenzene dcb14  
1031 C6H5NO nitrosobenzene bzno  
1032 C9H8 Indene indene  
1033 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1034 C9H12 n-propyl benzene prbz  
1035 C9H20 Nonane nonane  
1036 C(CN)4 tetracyanomethane c5n4  
1037 C5H4N4 purine purine  
1038 C8H7N Indole indole  
1039 C3H3N3O3 cyanuric acid cyanuric  
1040 C6H5NO2 Nitrobenzene c6h5no2  
1041 C6H5COOH benzoic acid benzo  
1042 CH3COC6H5 acetophenone acph  
1043 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1044 C3F6 hexafluoropropene c3f6  
1045 C6H3F3 Benzene trifluoride 123 bzf3a  
1046 C8H18O 1-Octanol octanol  
1047 C10H8 Azulene azu  
1048 C10H8 naphthalene naph  
1049 C10H10 bullvalene bullv  
1050 C10H16 adamantane adamantane  
1051 C6N4 Tetracyanoethylene tcne  
1052 C6N4- tetracyanoethylene anion tcne-  
1053 C10H22 Decane decane  
1054 C4F6 perfluorobutadiene c4f6  
1055 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1056 C3F8 perfluoropropane c3f8  
1057 Fe(CO)5 Iron pentacarbonyl ipc  
1058 Fe(C5H5)2 ferrocene fecp2  
1059 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1060 C12H8 Acenaphthylene acenaph  
1061 C12H8 biphenylene biph  
1062 C12H10 biphenyl biphenyl  
1063 C12H10 Heptalene heptalene  
1064 C6H12O6 Inositol inositol  
1065 C6F6 hexafluorobenzene c6f6  
1066 S2F10 disulphur decafluoride s2f10  
1067 C14H10 Anthracene anth  
1068 C14H10 Phenanthrene phenanthrene  
1069 C14H14 Bibenzyl bibenzyl  
1070 C12H10N2 azobenzene azobenzene  
1071 C6H5COC6H5 benzophenone benzophenone  
1072 C16H10 Pyrene pyrene  
1073 C18H12 Tetracene tetracene  
1074 C19H16 Triphenylmethane tpm  
1075 C24H12 Coronene coronene  
1076 C60 Buckminsterfullerene c60