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List of which calculations are completed at HF /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 C2H Ethynyl radical 2ΣC∞v
342 C2H- Ethynyl anion 1ΣC∞v
343 C2H+ Ethynyl cation 3ΠC∞v
344 C2H+ Ethynyl cation 1ΣC∞v
345 C2H2 Acetylene 1ΣgD∞h
346 C2H2+ acetylene cation 2ΠuD∞h
347 C2H2+ acetylene cation   
348 CCH2 vinylidene 1A1C2v
349 CCH2 vinylidene 3B2C2v
350 H2CC- vinylidene anion   
351 HCCH- acetylene anion   
352 HCCH- acetylene anion   
353 Si2H2 disilyne   
354 Si2H2 disilyne   
355 Si2H2 disilyne   
356 Si2H2 disilyne   
357 CH3Li methyl lithium 1A1C3v
358 CH2BH methyleneborane 1A1C2v
359 C2H3 vinyl 2A'Cs
360 C2H3- vinyl anion 1A'Cs
361 C2H3+ vinyl cation 1A1C2V bridging H
362 C2H3+ vinyl cation 1A1C2V HCCH2
363 C2H4 Ethylene 1AgD2h
364 C2H4- Ethylene anion 2B2gD2h
365 C2H4- Ethylene anion 2AgC2h
366 C2H4+ Ethylene cation 2B3uD2h
367 C2H4+ Ethylene cation 2B3D2
368 CH3CH methylmethylene 3A"Cs
369 CH2SiH2 silaethylene 1A1C2v
370 Si2H4 Disilene   
371 Si2H4 Disilene   
372 Si2H4 Disilene   
373 CH3BH2 methylborane 1A'Cs
374 C2H5 Ethyl radical 2A'Cs
375 C2H5- Ethyl anion 1A'Cs
376 C2H5+ Ethyl cation 1A1C2v
377 C2H6 Ethane 1A1gD3d
378 C2H6 Ethane 1A1'D3h
379 C2H6+ ethane cation 2BgC2h
380 C2H6+ ethane cation 2AgCi
381 CH3SiH3 methyl silane 1A1C3
382 Si2H6 disilane 1EuD3d
383 GeH3CH3 methyl germane 1A1C3v
384 C2H7+ Ethane, protonated 1AC2
385 LiN Lithium Nitride 3ΣC∞v
386 LiN Lithium Nitride 1ΣC∞v
387 LiN+ Lithium Nitride cation 4ΣC∞v
388 LiP Lithium monophosphide   
389 LiP Lithium monophosphide   
390 BeN Beryllium mononitride 4ΣC∞v
391 BeN Beryllium mononitride 2ΠC∞v
392 BeN- Beryllium mononitride anion 1ΣC∞v
393 BeN+ Beryllium mononitride cation 3ΣC∞v
394 BeN+ Beryllium mononitride cation 1ΣC∞v
395 MgN Magnesium Nitride   
396 MgN Magnesium Nitride   
397 BN- boron nitride anion 2ΣC∞v
398 AlN- aluminum mononitride anion 2ΣC∞v
399 AlN+ aluminum mononitride cation 2ΠC∞v
400 BP Boron monophosphide 3ΠC∞v
401 BP Boron monophosphide 1ΣC∞v
402 AlP Aluminum monophosphide 3ΣC∞v
403 AlP Aluminum monophosphide 3ΠC∞v
404 AlP Aluminum monophosphide 1ΣC∞v
405 GaN Gallium mononitride 3ΠC∞v
406 GaN Gallium mononitride 1ΣC∞v
407 GaP Gallium monophosphide 3ΣC∞v
408 GaP Gallium monophosphide 1ΣC∞v
409 GaAs Gallium arsenide 3Π 
410 GaAs Gallium arsenide 1Σ 
411 BN boron nitride 3ΠC∞v
412 BN boron nitride 1ΣC∞v
413 BN+ boron nitride cation 2ΠC∞v
414 AlN Aluminum nitride 3ΠiC∞v
415 AlN Aluminum nitride 1ΣC∞v
416 CN Cyano radical 2ΣC∞v
417 CN- cyanide anion 1ΣC∞v
418 CN+ Cyano cation 1ΣC∞v
419 CP Carbon monophosphide 2ΣC∞v
420 CP- carbon monophosphide anion 1ΣC∞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 NaO- sodium oxide anion 1ΣC∞v
497 NaO+ sodium oxide cation 3ΣC∞v
498 NaS Sodium sulfide 2ΠC∞v
499 LiSe Lithium monoselenide   
500 BeO beryllium oxide 1ΣC∞v
501 BeO- Beryllium monoxide anion 2ΣC∞v
502 BeO+ Beryllium monoxide cation 2ΠC∞v
503 BeS beryllium sulfide 1ΣC∞v
504 MgO magnesium oxide 1Σ+C∞v
505 MgO+ magnesium oxide cation 2ΠC∞v
506 MgS magnesium sulfide 1ΣC∞v
507 MgS- magnesium sulfide anion 2ΣC∞v
508 MgS+ magnesium sulfide cation 2ΠC∞v
509 ZnS Zinc sulfide 1Σ+C∞v
510 BO boron monoxide 2ΣC∞v
511 BO- boron monoxide anion 1ΣC∞v
512 AlO Aluminum monoxide 2ΣC∞v
513 AlO- Aluminum monoxide anion 1ΣC∞v
514 AlO+ aluminum monoxide cation 1ΣC∞v
515 BS boron sulfide 2ΣC∞v
516 BS- boron monosulfide anion 1ΣC∞v
517 BS+ boron monosulfide cation 1ΣC∞v
518 AlS Aluminum sulfide 2ΣC∞v
519 AlS- aluminum monosulfide anion 1ΣC∞v
520 AlS+ aluminum monosulfide cation 1ΣC∞v
521 ScO Scandium monoxide 2ΣC∞v
522 GaO Gallium monoxide 2ΣC∞v
523 GaS Gallium monosulfide   
524 BO+ boron monoxide cation 1ΣC∞v
525 CO Carbon monoxide 1ΣC∞v
526 CO Carbon monoxide 3ΠC∞v
527 CO- carbon monoxide anion 2ΠC∞v
528 CO+ carbon monoxide cation 2ΣC∞v
529 CS carbon monosulfide 1ΣC∞v
530 CS- carbon monosulfide anion 2ΠC∞v
531 SiO Silicon monoxide 1ΣC∞v
532 SiO- silicon monoxide anion 2ΠC∞v
533 SiO+ silicon monoxide cation 2ΣC∞v
534 SiS silicon monosulfide 1ΣC∞v
535 SiS- silicon monosulfide anion 2ΠC∞v
536 SiS+ silicon monosulfide cation 2ΣC∞v
537 TiO Titanium monoxide 3ΔC∞v
538 CSe Carbon monoselenide 1ΣC∞v
539 CSe- Carbon monoselenide anion 2ΠC∞v
540 CSe+ Carbon monoselenide cation 2ΣC∞v
541 GeO Germanium monoxide 1ΣC∞v
542 GeO+ Germanium monoxide cation 2ΣC∞v
543 GeS Germanium monosulfide 1ΣC∞v
544 SiSe Silicon Monoselenide   
545 SiSe+ Silicon Monoselenide cation   
546 GeSe Germanium monoselenide   
547 NO Nitric oxide 2ΠC∞v
548 NO- nitric oxide anion 3ΣC∞v
549 NO- nitric oxide anion 1ΔC∞v
550 NO+ nitric oxide cation 1ΣC∞v
551 NS Mononitrogen monosulfide 2ΠC∞v
552 NS- nitrogen sulfide anion 3ΣC∞v
553 NS- nitrogen sulfide anion 1ΣC∞v
554 NS+ nitrogen sulfide cation 1ΣC∞v
555 PO Phosphorus monoxide 2ΠC∞v
556 PO- phosphorus monoxide anion 3ΣC∞v
557 PO+ phosphorus monoxide cation 1ΣC∞v
558 PS phosphorus sulfide 2ΣC∞v
559 PS- phosphorus monosulfide anion 3ΣC∞v
560 PS- phosphorus monosulfide anion 1ΣC∞v
561 PS+ phosphorus monosulfide cation 1ΣC∞v
562 VO Vanadium monoxide 4Σ- 
563 NSe Nitrogen monoselenide 2ΠC∞v
564 AsS Arsenic monosulfide 2ΠC∞v
565 PSe Phosphorus monoselenide 2ΠC∞v
566 AsSe Arsenic monoselenide 2ΠC∞v
567 O2 Oxygen diatomic 3ΣgD∞h
568 O2 Oxygen diatomic 1ΔgD∞h
569 O2- oxygen diatomic anion 2ΠD∞h
570 O2-- dioxygen dianion   
571 O2+ diatomic oxygen cation 2ΠgD∞h
572 SO Sulfur monoxide 3ΣC∞v
573 SO Sulfur monoxide 1ΣC∞v
574 SO- sulfur monoxide anion 2ΠC∞v
575 SO+ sulfur monoxide cation 2ΠC∞v
576 S2 Sulfur diatomic 3ΣgD∞h
577 S2 Sulfur diatomic 1ΣD∞h
578 S2- sulfur diatomic anion 2ΠD∞h
579 S2+ sulfur diatomic cation 2ΠD∞h
580 SeO Selenium monoxide 3ΣC∞v
581 SeO Selenium monoxide 1?C∞v
582 SeO- selenium monoxide anion 2ΠC∞v
583 SeO+ selenium monoxide cation 2ΠC∞v
584 SeS- selenium monosulfide anion 2ΠC∞v
585 SeS+ selenium monosulfide cation 2ΠC∞v
586 Se2 Selenium diatomic 3ΣgD∞h
587 Se2 Selenium diatomic 1Σg+D∞h
588 Se2- selenium diatomic anion 2ΠD∞h
589 Se2+ selenium diatomic cation 2ΠgD∞h
590 LiOH lithium hydroxide 1ΣC∞v
591 NaOH sodium hydroxide 1ΣC∞v
592 BeOH beryllium monohydroxide 2A'Cs
593 BeOH beryllium monohydroxide 2ΣC∞v
594 MgOH magnesium hydroxide 2A'Cs
595 HBO Boron hydride oxide 1ΣC∞v
596 HBS hydrogen boron sulfide 1ΣC∞v
597 COH Hydroxymethylidyne   
598 COH+ Carbon Monoxide, protonated 1ΣC∞v
599 HCO Formyl radical 2A'Cs
600 HCO- formyl anion 1A'Cs
601 HCO+ Formyl cation 1ΣC∞v
602 HCS- Thioformyl anion 1A'Cs
603 HCS+ Thioformyl cation 1ΣC∞v
604 HNO Nitrosyl hydride 1A'Cs
605 HNO- Nitrosyl hydride anion 2A"Cs
606 HNO+ Nitrosyl hydride cation 2A'Cs
607 NOH Hydroxyimidogen 3A"Cs
608 NOH+ O-protonated nitric oxide 2A'Cs
609 HNS Sulfur imide 1A'Cs
610 HNS- Sulfur imide anion 2ACs
611 HO2 Hydroperoxy radical 2A"Cs
612 HO2- Hydroperoxy anion 1A'Cs
613 HO2+ Hydroperoxy cation 3A"Cs
614 HO2+ Hydroperoxy cation 1A'Cs
615 HSO+ Sulfur Monoxide, S-protonated   
616 SOH Sulfur Hydroxide   
617 SOH+ Sulfur Monoxide, protonated   
618 HS2 Thiosulfeno radical 2A"Cs
619 H2CO Formaldehyde 1A1C2v
620 H2CO- formaldehyde anion 2A'Cs
621 H2CO- formaldehyde anion   
622 H2CO+ formaldehyde cation 2B2C2v
623 HOCH hydroxycarbene 1A'CS trans
624 HOCH hydroxycarbene 1A'CS cis
625 H2CS Thioformaldehyde 1A1C2v
626 H2CS- thioformaldehyde anion   
627 H2CS- thioformaldehyde anion   
628 H2CS+ thioformaldehyde cation 2B2C2v
629 H2CSe Selenoformaldehyde   
630 H2NO nitroxide 2B1C2v
631 H2NO nitroxide 2A'Cs
632 H2O2 Hydrogen peroxide 1AC2
633 H2O2 Hydrogen peroxide 1AgC2h
634 H2O2+ Hydrogen peroxide cation 2BgC2h
635 H2O2+ Hydrogen peroxide cation 2A1C2v
636 H2OO water oxide   
637 HOSH hydrogen thioperoxide   
638 H2S2 Disulfane 1AC2
639 H2S2+ hydrogen disulfide cation 2BgC2h
640 H2Se2 hydrogen diselenide   
641 CH2OH Hydroxymethyl radical 2AC1
642 CH2OH+ hydroxymethyl cation 1A'Cs
643 CH3O Methoxy radical 2A'C1
644 CH3O- methoxy anion 1A1C3v
645 CH3O+ Methoxy cation 3A1C3v
646 CH3S thiomethoxy 2A'C3v
647 H2CSH+ Thioformaldehyde, protonated 1A'Cs
648 NH2OH hydroxylamine 1A'Cs
649 NH2OH+ Hydroxylamine cation   
650 NH3O Ammonia Oxide 1A1C3v
651 H2POH Phosphinous acid 1A1'CS trans
652 H2POH Phosphinous acid 1A1'CS cis
653 H3PO Phosphine oxide 1A1C3v
654 NH2SH Thiohydroxylamine   
655 CH3OH Methyl alcohol 1A'Cs
656 CH3OH- Methyl alcohol anion 2A'Cs
657 CH3OH- Methyl alcohol anion 2A'CS eclipsed
658 CH3OH+ Methyl alcohol cation 2A"Cs
659 CH3SH Methanethiol 1A'Cs
660 CH3SH+ Methanethiol cation 2A"Cs
661 SiH3OH silanol   
662 CH3SeH Methane selenol 1A'Cs
663 NH2OH2+ protonated hydroxylamine   
664 NH3OH+ N-protonated hydroxylamine   
665 H2OH2O water dimer 1A'Cs
666 CH3OH2+ Methanol, protonated 1A'Cs
667 H2ONH3 Water Ammonia Dimer 1A'C1
668 H5O2+ Dihydroxonium ion 1AC2
669 LiF lithium fluoride 1ΣC∞v
670 LiCl lithium chloride 1ΣC∞v
671 LiCl- lithium chloride anion 2ΣC∞v
672 LiCl+ lithium chloride cation 2ΠC∞v
673 NaF sodium fluoride 1ΣC∞v
674 NaF- sodium fluoride anion 2ΣC∞v
675 NaF+ sodium fluoride cation 2ΣC∞v
676 NaCl Sodium Chloride 1ΣC∞v
677 NaCl- sodium chloride anion 2ΣC∞v
678 NaCl+ sodium chloride cation 2ΠC∞v
679 LiBr Lithium Bromide 1ΣC∞v
680 NaBr Sodium Bromide 1ΣC∞v
681 LiF- lithium fluoride anion 2ΣC∞v
682 LiF+ lithium fluoride cation 2ΠC∞v
683 BeF Beryllium monofluoride 2ΣC∞v
684 BeF- Beryllium monofluoride anion 1ΣC∞v
685 BeF+ Beryllium monofluoride cation 1ΣC∞v
686 BeCl beryllium monochloride 2ΣC∞v
687 MgF Magnesium monofluoride 2ΣC∞v
688 MgF- magnesium fluoride anion 1ΣC∞v
689 MgF+ magnesium fluoride cation 1ΣC∞v
690 MgCl magnesium monochloride 2ΣC∞v
691 MgCl- magnesium monochloride anion 1ΣC∞v
692 MgCl+ magnesium monochloride cation 1ΣC∞v
693 ZnF Zinc monofluoride 2ΣC∞v
694 BeCl- beryllium monochloride anion 1ΣC∞v
695 BeCl+ beryllium monochloride cation 1ΣC∞v
696 BF Boron monofluoride 1ΣC∞v
697 BF- Boron monofluoride anion 2ΠC∞v
698 BF+ Boron monofluoride cation 2ΣC∞v
699 AlF Aluminum monofluoride 1Σ+C∞v
700 AlF- Aluminum monofluoride anion 2ΠC∞v
701 AlF+ Aluminum monofluoride cation 2ΣC∞v
702 BCl boron monochloride 1ΣC∞v
703 BCl- boron monochloride anion 2ΠC∞v
704 BCl+ boron monochloride cation 2ΣC∞v
705 AlCl Aluminum monochloride 1ΣC∞v
706 ScF Scandium monofluoride 1ΣC∞v
707 BBr Boron monobromide 1ΣC∞v
708 GaF Gallium monofluoride 1ΣC∞v
709 GaF+ Gallium monofluoride cation 2ΣC∞v
710 AlBr Aluminum monobromide   
711 GaCl Gallium monochloride 1ΣGC∞v
712 GaCl+ Gallium monochloride cation 2ΣC∞v
713 GaBr Gallium monobromide   
714 CF Fluoromethylidyne 2ΠC∞v
715 CF- carbon monofluoride anion 1ΣC∞v
716 CF+ carbon monofluoride cation 1ΣC∞v
717 CCl carbon monochloride 2ΠC∞v
718 CCl+ carbon monochloride cation 1ΣC∞v
719 SiF silicon monofluoride 2ΠC∞v
720 SiF- silicon monofluoride anion 3ΣC∞v
721 SiF+ silicon monofluoride cation 1ΣC∞v
722 SiCl Clorosilylidyne 2ΠC∞v
723 SiCl- silicon monochloride anion 3ΣC∞v
724 SiCl+ silicon monochloride cation 1ΣC∞v
725 CBr Carbon monobromide 2ΠC∞v
726 GeF Germanium monofluoride 2ΠC∞v
727 GeF+ Germanium monofluoride cation 1ΣC∞v
728 GeCl Germanium monochloride 2ΠC∞v
729 GeCl+ Germanium monochloride cation   
730 SiBr Silicon monobromide 2ΠC∞v
731 SiBr+ Silicon monobromide cation   
732 NF nitrogen fluoride 3ΣC∞v
733 NF nitrogen fluoride 1ΣC∞v
734 NF- nitrogen monofluorine anion 2ΠC∞v
735 NF+ nitrogen monofluoirde cation 2ΠC∞v
736 NCl nitrogen monochloride 3ΣC∞v
737 NCl nitrogen monochloride 1ΣC∞v
738 NCl- nitrogen monochloride anion 2ΠC∞v
739 NCl+ nitrogen monochloride cation 2ΠC∞v
740 PF phosphorus monofluoride 3ΣC∞v
741 PF phosphorus monofluoride 1ΔC∞v
742 PF- phosphorus monofluoride anion 2ΠC∞v
743 PF+ phosphorus monofluoride cation 2ΠC∞v
744 PCl phosphorus chloride 3ΣC∞v
745 PCl phosphorus chloride 1ΣC∞v
746 PCl- phosphorus monochloride anion 2ΠC∞v
747 PCl+ phosphorus monochloride cation 2ΠC∞v
748 AsF Arsenic monofluoride 3ΣC∞v
749 AsF Arsenic monofluoride 1ΔC∞v
750 NBr nitrogen monobromide 3Σ-C∞v
751 AsCl Arsenic monochloride 3ΣC∞v
752 PBr Phosphorus monobromide   
753 FO Oxygen monofluoride 2ΠC∞v
754 FO- flourine oxide anion 1ΣC∞v
755 FO+ fluorine monoxide cation 3ΣC∞v
756 ClO Monochlorine monoxide 2ΠC∞v
757 ClO+ chlorine monoxide cation 3ΣC∞v
758 ClO+ chlorine monoxide cation 1ΣC∞v
759 SF Monosulfur monofluoride 2ΠC∞v
760 SF- sulfur monofluoride anion 1ΣC∞v
761 SF+ sulfur monofluoride cation 3ΣC∞v
762 SF+ sulfur monofluoride cation 1ΣC∞v
763 SCl sulfur monochloride 2ΠC∞v
764 SCl- sulfur monochloride anion 1ΣC∞v
765 SCl+ sulfur monochloride cation 3ΣgC∞v
766 SCl+ sulfur monochloride cation 1ΣC∞v
767 BrO Bromine monoxide 2ΠC∞v
768 BrO- Bromine monoxide anion 1ΣC∞v
769 BrO+ Bromine monoxide cation   
770 SeF Selenium monofluoride 2ΠC∞v
771 SBr Sulfur monobromide radical   
772 SBr+ Sulfur monobromide cation   
773 SeCl Selenium monochloride 2ΠC∞v
774 SeBr Selenium monobromide   
775 BrCl Bromine monochloride 1ΣC∞v
776 F2 Fluorine diatomic 1ΣgD∞h
777 F2- flourine diatomic anion 2ΣuD∞h
778 F2+ flourine diatomic cation 2ΠgD∞h
779 ClF Chlorine monofluoride 1Σ+C∞v
780 ClF+ clorine monofluoride cation 2ΠC∞v
781 Cl2 Chlorine diatomic 1ΣgD∞h
782 Cl2- chlorine diatomic anion 2ΣuD∞h
783 Cl2+ chlorine diatomic cation 2ΠgD∞h
784 BrF Bromine monofluoride 1ΣC∞v
785 Br2 Bromine diatomic 1ΣgD∞h
786 Br2- bromine diatomic anion 2ΣuD∞h
787 Br2+ bromine diatomic cation 2ΠgD∞h
788 HCF Fluoromethylene 1A'Cs
789 HCF Fluoromethylene 3A"Cs
790 HCCl Chloromethylene 1A'Cs
791 HCCl Chloromethylene 3A"Cs
792 HSiF fluorosilylene   
793 HSiCl Chlorosilylene   
794 HSiBr monobromosilylene   
795 CHBr bromomethylene 1A'Cs
796 CHBr bromomethylene 3A"Cs
797 HOF Hypofluorous acid 1A'Cs
798 DOCl Hypochlorous acid-d 1A'Cs
799 HOCl hypochlorous acid 1A'Cs
800 HOCl+ hypochlorous acid cation   
801 HOBr Hypobromous acid 1A'Cs
802 HOBr+ Hypobromous acid cation 2A"Cs
803 F2H+ Fluorine, protonated 1A'Cs
804 FHF- Hydrogen difluoride anion 1ΣgD∞h
805 ClFH+ Chlorine fluoride, F-protonated   
806 FClH+ Chlorine fluoride, Cl-protonated   
807 Cl2H+ Chlorine, protonated 1A'Cs
808 CH2Br bromomethyl radical   
809 CH2F fluoromethyl radical 2ACs
810 CH2F+ fluoromethyl cation   
811 CH2Cl+ chloromethyl cation   
812 CH2Cl chloromethyl radical 2A'Cs
813 CH2Cl chloromethyl radical 2B1C2v
814 NH2F monofluoroamine 1A'Cs
815 NH2Cl chloramine 1A'Cs
816 H2F2 Hydrogen fluoride dimer 1AgCs
817 CH3F+ methyl fluoride cation   
818 CD3F methylfluoride-d3 1A1C3v
819 CH3F Methyl fluoride 1A1C3v
820 CD3Cl methyl chloride d3 1A1C3v
821 CH3Cl Methyl chloride 1A1C3v
822 CH3Cl+ Methyl chloride cation   
823 SiH3F monofluorosilane 1A1C3v
824 SiH3Cl chlorosilane 1A1C1
825 CH3Br methyl bromide 1A1C3v
826 GeH3F monofluorogermane   
827 GeH3Cl monochlorogermane   
828 NH3Cl+ protonated monochloroammonia   
829 CH3ClH+ methyl chloride, protonated   
830 NH4Cl Ammonium chloride   
831 LiNe+ Lithium Neon cation   
832 Ne2 Neon diatomic 1ΣgD∞h
833 Ne2+ Neon diatomic cation 2ΣuD∞h
834 Ar2 Argon diatomic 1SgD∞h
835 Ar2+ Argon diatomic cation 2ΣuD∞h
836 Li3 Lithium trimer 2B2C2v
837 Li3+ Lithium trimer cation 1A1'D3h
838 C3 carbon trimer 1ΣgD∞h
839 C3 carbon trimer 1A1C2v
840 C3+ carbon trimer cation 2ΣuD∞h
841 SiC2 Silicon dicarbide   
842 C3H3- Propargyl anion 1A'Cs
843 C3H3+ cyclopropenyl cation 1A1D3h
844 C3H3+ Propargyl cation 1A1C2v
845 C3H4 cyclopropene 1A1C2v
846 CH2CCH2 allene 1A1D2d
847 CH3CCH propyne 1A'C3v
848 C3H5 Allyl radical 2A2C2v
849 CH3CHCH 1-propenyl radical 2A'Cs
850 C3H6 Cyclopropane 1A1'D3h
851 CH2CHCH3 Propene 1A'Cs
852 C3H7 n-Propyl radical 2A"C1
853 C3H7+ cyclopropane, protonated   
854 CH3CHCH3 Isopropyl radical 2AC2
855 CH3CHCH3+ Isopropyl cation 1AC2
856 C3H8 Propane 1A1C2v
857 Si3H8 trisilane   
858 LiCN lithium cyanide 1ΣC*V LiCN
859 LiCN lithium cyanide 1A'Cs
860 LiCN lithium cyanide 1ΣC*V LiNC
861 NaCN Sodium Cyanide 1ΣC∞v
862 NaCN Sodium Cyanide 1ACs
863 NaCN Sodium Cyanide 1ΣC∞v
864 ZnCN Zinc monocyanide 2ΣC∞v
865 ZnNC Zinc isocyanide 2ΣC∞v
866 AlCN Aluminum monocyanide   
867 AlNC Aluminum isocyanide   
868 CN2 3H-Diazirin-3-ylidene 1A1C2v
869 CNN Diazocarbene   
870 NCN Cyanoimidogen 3ΣgD∞h
871 NCN Cyanoimidogen 1ΣgD∞h
872 N3 azide radical 2ΠgD∞h
873 N3+ azide cation 3ΣgD∞h
874 N3+ azide cation 3ΣC∞v
875 HCCN cyanomethylene 3ΣC∞v
876 HCCN cyanomethylene   
877 HN3 hydrogen azide 1A'Cs
878 HN3+ Hydrazoic acid cation   
879 HNCNH diiminomethane 1AC2
880 HNNNH+ 1,2-Triazadienium   
881 NH2NN+ hydrazoic acid, protonated   
882 CH3CN Acetonitrile 1A1C3v
883 CH3CN- acetonitrile anion 2EC3v
884 CH3CN+ Acetonitrile cation 2EC3v
885 HCNCH2+ 2H-Azirine cation   
886 HNCNH2+ diiminomethane, protonated 1A'Cs
887 NH2CNH+ cyanamide, cn protonated   
888 NH3CN+ cyanamide, amine protonated   
889 CH3CHN methylmethaniminyl radical 2A'Cs
890 CH2NCH3 N-methylmethanimine 1A'Cs
891 CH3CHNH ethanimine 1A'CS NH up
892 C2H6N+ aziridine, protonated 1A1C2v
893 CH3CH2NH2 Ethylamine   
894 Li2O dilithium oxide 1ΣgD∞h
895 Li2O+ dilithium oxide cation 2ΠD∞h
896 Li2S dilithium sulfide 1ΣGD∞h
897 Li2S dilithium sulfide 1A1C2v
898 Na2O disodium monoxide 1ΣgLinear
899 Na2O disodium monoxide 1A1C2v
900 Na2S Sodium sulfide   
901 Na2S Sodium sulfide   
902 LiO2 Lithium dioxide   
903 NaO2 Sodium superoxide   
904 CCO Dicarbon monoxide 3ΣC∞v
905 CCO Dicarbon monoxide 1ΠC∞v
906 CNO- fulminate 1ΣC∞v
907 NCO isocyanato radical 2ΠC∞v
908 NCO- cyanate 1ΣC∞v
909 SCN thiocyanato radical 2ΠC∞v
910 BO2- Boron dioxide anion 1ΣgD∞h
911 BO2+ Boron dioxide cation 3ΣgD∞h
912 N2O Nitrous oxide 1ΣC∞v
913 N2O- Nitrous oxide anion 2A'Cs
914 N2O+ Nitrous oxide cation 2ΠC∞v
915 NNS Nitrogen sulfide 1ΣC∞v
916 CO2 Carbon dioxide 1ΣgD∞h
917 CO2- Carbon dioxide anion 2A1C2v
918 CO2+ Carbon dioxide cation 2ΠgD∞h
919 OCS Carbonyl sulfide 1ΣC∞v
920 OCS+ Carbonyl sulfide cation 2ΠC∞v
921 CS2 Carbon disulfide 1ΣgD∞h
922 CS2- Carbon disulfide anion 2A1C2v
923 CS2+ Carbon disulfide cation 2ΠD∞h
924 TiO2 Titanium dioxide 1A1C2v
925 GeO2 Germanium dioxide 1ΣgD∞h
926 OCSe Carbonyl selenide 1ΣC∞v
927 SCSe Carbon sulfide selenide   
928 GeS2 Germanium disulfide 1ΣGD∞h
929 NO2 Nitrogen dioxide 2A1C2v
930 NO2- Nitrogen dioxide anion 1A1C2v
931 NO2+ Nitrogen dioxide cation 1ΣGD∞h
932 NSO sulfinyl amidogen   
933 PO2- Phosphorus dioxide anion 1A1C2v
934 PO2+ Phosphorus dioxide cation 1ΣGD∞h
935 SNO Nitrogen oxide sulfide   
936 O3 Ozone 1A1Cs
937 O3- Ozone anion 2B1C2v
938 O3+ Ozone cation 2A1C2v
939 SO2 Sulfur dioxide 1A1C2v
940 SO2- Sulfur dioxide anion 2B1C2v
941 SO2+ Sulfur dioxide cation 2A1C2v
942 SSO Disulfur monoxide 1A'Cs
943 S3 Sulfur trimer 1A1C2v
944 S3 Sulfur trimer   
945 S3+ Sulfur trimer cation 2B2C2v
946 SeO2 Selenium dioxide 1A1C2v
947 SeO2+ Selenium dioxide cation 2A1C2v
948 HCCO ketenyl radical 2ΠC∞v
949 HCCO ketenyl radical 2A"Cs
950 HCNO fulminic acid 1ΣC∞v
951 HCOO formate neutral radical 2A'Cs
952 HOCO Hydrocarboxyl radical 1A'cis
953 HOCO Hydrocarboxyl radical 1A'trans
954 HOCO+ Hydrocarboxyl cation 1A'Cs
955 HNO2+ nitrous acid cation 2A'Cs
956 O3H+ protonated ozone 1A'Cs
957 O3H+ protonated ozone   
958 C2H2O Oxirene 1A1C2v
959 CH2CO Ketene 1A1C2v
960 CH2CO+ Ketene cation 2B1C2v
961 CH2CS Thioketene   
962 Be(OH)2 Beryllium hydroxide   
963 Mg(OH)2 Magnesium dihydroxide 1AC2
964 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
965 NH2NO Nitrosamide 1AC1
966 H2COO Dioxymethyl radical 2A'Cs
967 H2COO+ dioxymethyl cation 2A'Cs
968 HCOOH Formic acid 1A'Cs
969 HCOOH Formic acid   
970 CH2BOH hydroxy(methylene)borane 1A'Cs
971 BH3CO Borane carbonyl 1A1C3v
972 CH3BO Borane, methyloxo- 1A1C3v
973 CH2COH+ ketene, protonated   
974 CH3CO+ acetyl cation 1A1C3v
975 CH2NOH formaldoxime 1A'Cs
976 CH3NO nitrosomethane 1A'Cs
977 CHONH2 formamide 1A'Planar
978 CHONH2 formamide 1ANon-Planar
979 CNOH3 1,2-oxaziridine 1AC1
980 HOCHNH hydroxymethylimine 1A'CS H all up
981 HOCHNH hydroxymethylimine 1A'CS OH down
982 NHCHSH Methanimidothioic acid   
983 CH3OO+ methylperoxy cation 1A'Cs
984 C2H4O Ethylene oxide 1A1C2v
985 C2H4O+ ethylene oxide cation   
986 CH3CHO Acetaldehyde 1A'Cs
987 CH3CHO+ acetaldehyde cation   
988 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
989 C2H4S Thiirane 1A1C2v
990 CH2CHSH Ethenethiol   
991 H2CONH2+ protonated formamide 1A'Cs
992 NH2CHOH+ Formamide, O-protonated   
993 CH3SSH Hydrogen methyl disulfide   
994 HSCH2SH Methanedithiol   
995 C2H4OH+ ethylene oxide, protonated 1A'Cs
996 CH3CH2O Ethoxy radical 2A'Cs
997 CH3CHOH 1-hydroxy-ethyl radical 2AC1
998 CH3CH2OH Ethanol 1A'Cs
999 CH3OCH3 Dimethyl ether 1A1C2v
1000 CH3CH2SH ethanethiol 1A'Cs
1001 CH3CH2SH ethanethiol 1AC1
1002 CH3SCH3 Dimethyl sulfide 1A1C2v
1003 CH3SCH3+ dimethyl sulfide cation   
1004 CNF iso cyanogen fluoride 1ΣC∞v
1005 BrCN Cyanogen bromide 1ΣC∞v
1006 FBO Boron monofluoride monoxide   
1007 BeF2 Beryllium fluoride 1ΣgD∞h
1008 MgF2 Magnesium fluoride 1ΣgD∞h
1009 BeCl2 Beryllium chloride 1ΣgD∞h
1010 BeBr2 Beryllium bromide   
1011 FCO Carbonyl fluoride 2A'Cs
1012 FCO+ Carbonyl fluoride cation 1ΣC∞v
1013 ClCO carbonyl monochloride 2A'Cs
1014 BF2 Boron difluoride radical 2A1C2v
1015 FNO Nitrosyl fluoride 1A'Cs
1016 ClNO Nitrosyl chloride 1A'Cs
1017 FNS Thionitrosyl fluoride 1A'Cs
1018 FSN Thiazyl fluoride 1A'Cs
1019 OPCl Phosphorus oxychloride   
1020 BrNO Nitrosyl bromide 1A'Cs
1021 CF2 Difluoromethylene 1A1D∞h
1022 CF2- Difluoromethylene anion 2B1C2v
1023 CF2+ Difluoromethylene cation 2A1C2v
1024 CFCl chlorofluoromethylene 1A'Cs
1025 SiF2 Silicon difluoride 1A1C2v
1026 SiF2 Silicon difluoride 3B1C2v
1027 CCl2- dichloromethylene anion 2B1C2v
1028 CCl2+ dichloromethylene cation 2A1C2v
1029 GeF2 Germanium difluoride 1A1C2v
1030 GeCl2 Germanium dichloride 1A1C2v
1031 FOO+ Fluorine dioxide cation   
1032 ClOO+ chloroperoxy cation 1A'Cs
1033 OClO Chlorine dioxide 2B1D∞h
1034 OClO- Chlorine dioxide anion 1A'Cs
1035 OClO+ Chlorine dioxide cation 1A1C2v
1036 ClSO Sulfur chloride oxide 2A"Cs
1037 BrOO Bromine dioxide   
1038 OBrO Bromine dioxide radical 2B1C2v
1039 NF2+ Difluoroamino cation 1A1C2v
1040 PF2 Phosphorus difluoride   
1041 PF2+ Phosphorus difluoride cation   
1042 FClO chlorosyl fluoride 1A'Cs
1043 ClOF Chlorine hypofluorite 1A'Cs
1044 SF2 sulfur difluoride 1A1C2v
1045 SF2- sulfur difluoride anion 2ΠD∞h
1046 SF2+ sulfur difluoride cation 2B1C2v
1047 SCl2 Sulfur dichloride 1A1C2v
1048 SeF2 Selenium difluoride   
1049 BrOCl Bromine hypochlorite 1A'Cs
1050 SeCl2 Selenium Dichloride   
1051 SBr2 Sulfur dibromide   
1052 SeBr2 Selenium dibromide   
1053 BrOBr Bromine oxide 1A1C2v
1054 F3- trifluoride anion 1ΣC∞v
1055 Br3- tribromide anion   
1056 SFCl Sulfur chloride fluoride   
1057 HCCF Fluoroacetylene 1ΣC∞v
1058 HCCF+ fluoroacetylene cation 2ΠC∞v
1059 HFCO+ formyl fluoride cation 2A'Cs
1060 COHCl Formyl chloride 1A'Cs
1061 COHBr Formyl bromide 1A'Cs
1062 CHF2 difluoromethyl radical 2ACs
1063 CHF2+ difluoromethyl cation   
1064 CHFCl Chlorofluoromethyl radical   
1065 CHFCl+ Chlorofluoromethyl cation   
1066 CHCl2+ dichloromethyl cation   
1067 HOClO Chlorous acid 1AC1
1068 NHF2 difluoramine   
1069 NHCl2 dichloroamine   
1070 CH2F2 Methane, difluoro- 1A1C2v
1071 SiH2F2 difluorosilane   
1072 CH2Cl2 Methylene chloride 1A1C2v
1073 CH2BrCl Methane, bromochloro- 1A'Cs
1074 CH2Br2 dibromomethane 1A1C2v
1075 SiH2Cl2 dichlorosilane 1A1C2v
1076 CH3MgBr Methyl Magnesium Bromide   
1077 CH2CHF Ethene, fluoro- 1A'Cs
1078 CH2FOH fluoromethanol   
1079 C2H5Br Ethyl bromide 1A'Cs
1080 KrF2 Krypton difluoride 1ΣGD∞h
1081 B4H10 Tetraborane(10) 1A1C2v
1082 C4 Carbon tetramer 3ΣgD∞h
1083 C4 Carbon tetramer   
1084 C4+ Carbon tetramer cation 2ΠgD∞h
1085 C4H2+ diacetlyene cation 2ΠgD∞h
1086 C4H4 cyclobutadiene 1AgD2h
1087 C4H4 Tetrahedrane   
1088 C4H6 1-Methylcyclopropene 1AC1
1089 CH2CHCH2CH3 1-Butene 1AC1
1090 CH3CH2CH2CH3 Butane 1AgAnti
1091 CH3CH2CH2CH3 Butane 1AGauche
1092 Li3N trilithium nitride 1A'D3h
1093 C2N2 Cyanogen 1ΣgD∞h
1094 C2N2+ Cyanogen cation 2ΠgD∞h
1095 As4 Arsenic tetramer 1A1Td
1096 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1097 H2CNCN cyanamide, methylene   
1098 HNCCNH Ethenediimine   
1099 C3H3N+ acrylonitrile cation 2A"Cs
1100 C2H5CN ethyl cyanide 1A'Cs
1101 CH5N3 Guanidine 1AC1
1102 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1103 CH7N3 triaminomethane   
1104 CH3NHNHCH3 dimethyl hydrazine 1AC2
1105 N(SiH3)3 trisilylamine   
1106 Na2O2 disodium dioxide   
1107 C3O Tricarbon monoxide 1ΣC∞v
1108 ONNO NO dimer 1Agtrans C2H
1109 ONNO NO dimer 1A1cis C2V
1110 S2N2 Disulfur dinitride 1AGD2h
1111 NO3- nitrate anion 1A1'D3h
1112 NO3+ nitrogen trioxide cation 1A1C2v
1113 NO3+ nitrogen trioxide cation 1A1'D3h
1114 SO3 Sulfur trioxide 1A1'D3h
1115 SO3- Sulfur trioxide anion 2A1pyramidal
1116 SO3- Sulfur trioxide anion 2A2"planar
1117 SO3-- Sulfate dianion   
1118 SO3+ Sulfur trioxide cation 2A2'D3h
1119 S4 Sulfur tetramer   
1120 S4 Sulfur tetramer   
1121 S4 Sulfur tetramer   
1122 HNO3 Nitric acid 1A'Cs
1123 C3H2O Propadienal   
1124 C3H2O Propadienal   
1125 C2H2O2 Ethanedial 1AgC2h
1126 C2H3NO Nitrosoethylene   
1127 CH3NCO methylisocyante   
1128 CH3NO2 Methane, nitro- 1A'Cs
1129 H3BO3 Boric acid 1A'C3h
1130 H3AlO3 Aluminum hydroxide   
1131 CH2CHCHO Acrolein 1A'Cs
1132 CH2CHCHO Acrolein   
1133 NH2CONH2 Urea 1A1C2v
1134 CH3COCH2 Acetonyl radical 2A"Cs
1135 CH3CH2CHO Propanal 1A'Cs
1136 CH3COCH3 Acetone 1A1C2v
1137 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1138 C3H7OH 1-Propanol   
1139 Li2F2 Lithium fluoride dimer   
1140 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1141 BrONO Bromine nitrite 1A'CS trans
1142 CF2O Carbonic difluoride 1A1C2v
1143 CF2O+ Carbonic difluoride cation   
1144 COFCl Carbonic chloride fluoride 1A'Cs
1145 Cl2CS Thiophosgene 1A1C2v
1146 COBr2 Carbonic dibromide 1A1C2v
1147 BF3 Borane, trifluoro- 1A'D3h
1148 BF3- Borane, trifluoro- anion 2A1D3h
1149 BF3- Borane, trifluoro- anion 2A1C3v
1150 BF3+ boron trifluoride cation   
1151 AlF3 Aluminum trifluoride 1A1'D3h
1152 BCl3 Borane, trichloro- 1A1'D3h
1153 BCl3+ Boron Trichloride cation   
1154 GaF3 Gallium trifluoride 1A1'D3h
1155 GaCl3 Gallium trichloride 1A1'D3h
1156 CF3- Trifluoromethyl anion 1A1C3v
1157 CF3+ Trifluoromethyl cation 1A1'D3h
1158 CF2Cl difluorochloromethyl radical   
1159 SiF3+ Silicon trifluoride cation 1A1'D3h
1160 CFCl2 dichlorofluoromethyl radical   
1161 CCl3- Trichloromethyl anion 1A1C3v
1162 CCl3+ Trichloromethyl cation 1A1'D3h
1163 SiCl3 trichlorosilyl radical 2A1C3v
1164 SiCl3+ trichlorosilyl cation 1A1'D3h
1165 ClO2F Chloryl fluoride 1A'Cs
1166 ClOOCl Dichlorine dioxide 1AC2
1167 FSSF Difluorodisulfane 1AC2
1168 S2F2 Thio-thionyl fluoride 1A'Cs
1169 SSCl2 Thiothionyl chloride   
1170 NF3 Nitrogen trifluoride 1A1C3v
1171 NF3- Nitrogen trifluoride anion 2A1C3v
1172 NF3- Nitrogen trifluoride anion 2ACs
1173 NF3+ Nitrogen trifluoride cation 2A1C3v
1174 NCl3 nitrogen trichloride 1A1C3v
1175 NBr3 Nitrogen Tribromide 1A1C3v
1176 PBr3 Phosphorus tribromide 1A1C3v
1177 SF3 Sulfur trifluoride 2A'Cs
1178 HClO3 Chloric Acid 1A'Cs
1179 HClO3 Chloric Acid 1AC1
1180 CHF3 Methane, trifluoro- 1A1C3v
1181 SiHF3 trifluorosilane   
1182 CHCl3 Chloroform 1A1C3v
1183 CHBrF2 Methane, bromodifluoro- 1A'Cs
1184 CHFClBr fluorochlorobromomethane 1AC1
1185 CHBrCl2 Methane, bromodichloro- 1A'Cs
1186 CHClBr2 Methane, dibromochloro- 1A'Cs
1187 AsF3H+ Arsenic trifluoride, protonated   
1188 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1189 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1190 C2H4F2 1,2-difluoroethane 1AgC2H anti
1191 C2H4F2 1,2-difluoroethane 1AC2 gauche
1192 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1193 CH2CHCH2F Allyl Fluoride   
1194 CH2CHCH2F Allyl Fluoride   
1195 CH3CHCHF trans-1-Fluoro-1-propene   
1196 CH2FCH2OH 2-fluoroethanol   
1197 CH3CHFCH3 2-Fluoropropane 1A'Cs
1198 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1199 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1200 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1201 B5H9 pentaborane9   
1202 C5H4 pentatetraene   
1203 C5H8 Bicyclo[1.1.1]pentane   
1204 C3H4N2 4H-Imidazole 1A'Cs
1205 C3O2 Carbon suboxide 1ΣGD∞h
1206 C3O2+ Carbon suboxide cation 2ΠUD∞h
1207 B2O3 diboron trioxide   
1208 B2O3 diboron trioxide   
1209 C3H2O2 Propiolic acid 1A'Cs
1210 C3H3NO Isoxazole 1A'Cs
1211 C4H4O Furan 1A1C2
1212 C2H4O3 1,2,3-trioxolane 1A'Cs
1213 CH2CHSCHCH2 Divinyl sulfide   
1214 C3H7NO dimethylformamide 1A'Cs
1215 C4H10O Ethoxy ethane 1A1C2v
1216 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1217 CF2Cl2 difluorodichloromethane 1A1C2v
1218 CF3Br Bromotrifluoromethane 1A1C3v
1219 GeF4 Germanium tetrafluoride 1A1Td
1220 CCl4 Carbon tetrachloride 1A1Td
1221 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1222 SF4 Sulfur tetrafluoride 1A1C2v
1223 C2HF3+ Trifluoroethylene cation 2A"Cs
1224 CH2ClCCCl 1,3-dichloropropyne   
1225 CHCl2CCH 3,3-dichloropropyne   
1226 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1227 C2H2N2O Furazan   
1228 C6H4 Benzyne 1A1C2v
1229 C6H5- phenyl anion 1A1C2v
1230 C6H6 Benzene 1A1gD6h
1231 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1232 C2H2N4 sym-tetrazine 1AgD2h
1233 B3N3H6 borazine 1A1'D3h
1234 C2O4-- oxalate anion 1A1D2d
1235 N2O4 Dinitrogen tetroxide 1AgD2d
1236 C3H2O3 vinylene carbonate   
1237 C2H4O4 Formic acid dimer 1AGC2h
1238 C5H6O 2H-Pyran   
1239 C4H6O2 γ–Butyrolactone 1AC1
1240 C3H6O3 1,3,5-Trioxane 1A1C1
1241 C4H8O2 1,3-Dioxane 1A'Cs
1242 C4H8O2 Ethyl acetate 1A'Cs
1243 CF3OF Trifluoromethylhypofluorite 1A'Cs
1244 PF5 Phosphorus pentafluoride 1A1'D3h
1245 SF5 Sulfur pentafluoride 2A1C4v
1246 ClF5 chlorinepentafluoride 1A1C4v
1247 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1248 C7H7 cycloheptatrienyl radical 2A2C2v
1249 C5H4O2 furfural 1A'OCCO cis
1250 C5H4O2 furfural 1A'OCCO trans
1251 C6H12O Oxepane   
1252 SF6 Sulfur Hexafluoride 1A1GOh
1253 C8H8 cubane 1A1GOh
1254 C8H14 Bicyclo[2.2.2]octane 1A1D3
1255 C6H12N2 Triethylenediamine 1A1D3
1256 C6H5CHO benzaldehyde 1A'Cs
1257 C6H12O2 Methyl pivalate 1AC1
1258 C6H12O2 Hexanoic acid 1A1Cs
1259 C6H4F2 orthodifluorobenzene 1A1C2v
1260 C6H4F2 1,4-difluorobenzene 1AgD2h
1261 B12H12-- Dodecahydrododecaborate(2-)   

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 SnH4 Stannane snh4  
35 Sb Antimony atom sb  
36 SbH Antimony monohydride sbh  
37 SbH3 Stibine sbh3  
38 Cr Chromium atom cr  
39 Te Tellurium atom te  
40 Te+ Tellurium atom cation te+  
41 TeH Telluryl radical teh  
42 H2Te Hydrogen Telluride h2te  
43 Mn Manganese atom mn  
44 I Iodine atom iodine  
45 I- Iodine atom anion iodine-  
46 I+ Iodine atom cation iodine+  
47 HI Hydrogen iodide hi  
48 HI+ Hydrogen iodide cation hi+  
49 H2F+ dihydrogen fluoride cation h2f+  
50 H2I+ Iodonium h2i+  
51 Fe Iron atom fe  
52 Xe Xenon atom xe  
53 XeH+ Xenon, protonated xeh+  
54 Co Cobalt atom cobalt  
55 Ni Nickel atom ni  
56 LiK Lithium Potassium lik  
57 NaK Sodium Potassium nak  
58 NaK+ Sodium Potassium diatomic cation nak+  
59 K2 Potassium diatomic k2  
60 Cu2 Copper diatomic cu2  
61 Ca2 Calcium diatomic ca2  
62 Al2- aluminum diatomic anion al2-  
63 Al2+ aluminum diatomic cation al2+  
64 CaC Calcium monocarbide cac  
65 ZnCH2 Zinc methylene znch2  
66 CuCH3 monomethyl copper cuch3  
67 ZnCH3 Zinc monomethyl znch3  
68 CP+ carbon monophosphide cation cp+  
69 TiN Titanium mononitride tin  
70 SbN Antimony nitride sbn  
71 As2 Arsenic diatomic as2  
72 NNH Dinitrogen monohydride nnh  
73 KO Potassium monoxide ko  
74 KO+ Potassium monoxide cation ko+  
75 CuO Copper Monoxide cuo  
76 MgO- magnesium oxide anion mgo-  
77 CaO Calcium monoxide cao  
78 CaS Calcium sulfide cas  
79 ZnO zinc monoxide zno  
80 BeS+ Beryllium monosulfide cation bes+  
81 CS+ carbon monosulfide cation cs+  
82 AsO Arsenic monoxide aso  
83 SeS Selenium monosulfide ses  
84 TeO Tellurium monoxide teo  
85 Te2 Tellurium diatomic te2  
86 KOH Potassium hydroxide koh  
87 CaOH Calcium monohydroxide caoh  
88 HCS Thioformyl radical hcs  
89 NH3S sulfidoazane nh3s  
90 H3O2+ hydrogen peroxide, protonated h3o2+  
91 CH3SH2+ protonated methylsulfide ch3sh2+  
92 KF Potassium Fluoride kf  
93 KCl Potassium Chloride kcl  
94 CuF Copper monofluoride cuf  
95 LiBr- lithium bromide anion libr-  
96 LiBr+ lithium bromide cation libr+  
97 CuCl Copper monochloride cucl  
98 NaBr- sodium bromide anion nabr-  
99 NaBr+ sodium bromide cation nabr+  
100 KBr Potassium Bromide kbr  
101 LiI Lithium Iodide lii  
102 NaI Sodium Iodide nai  
103 KI Potassium Iodide ki  
104 CaF Calcium monofluoride caf  
105 CaCl calcium monochloride cacl  
106 TiCl Titanium Monochloride ticl  
107 ZnF- Zinc monofluoride anion znf-  
108 ZnF+ Zinc monofluoride cation znf+  
109 ZnCl Zinc monochloride zncl  
110 CaBr Calcium monobromide cabr  
111 AlCl- aluminum monochloride anion alcl-  
112 AlCl+ aluminum monochloride cation alcl+  
113 AlI Aluminum monoiodide ali  
114 CF- carbon monofluoride anion cf-  
115 CCl- carbon monochloride anion ccl-  
116 SbF Antimony monofluoride sbf  
117 SbCl Antimony monochloride sbcl  
118 ClO- chlorine monoxide anion clo-  
119 IO Iodine monoxide io  
120 ClF- clorine monofluoride anion clf-  
121 BrF- bromine fluoride anion brf-  
122 BrF+ bromine fluoride cation brf+  
123 BrCl- bromine chloride anion brcl-  
124 BrCl+ bromine chloride cation brcl+  
125 IF Iodine monofluoride if  
126 ICl Iodine monochloride icl  
127 IBr Iodine monobromide ibr  
128 I2 Iodine diatomic i2  
129 I2+ Iodine diatomic cation i2+  
130 HOI Hypoiodous acid hoi  
131 FHF Hydrogen difluoride fhf  
132 SiH3Br bromosilane sih3br  
133 CH3I methyl iodide ch3i  
134 SiH3I Silyl Iodide sih3i  
135 C3H3 cyclopropenyl radical cpr  
136 C3H3 Propargyl radical propargyl  
137 C3H5+ Allyl cation allyl+  
138 Zn(CH3)2 dimethyl zinc dmz  
139 SiH2(CH3)2 dimethylsilane dms  
140 KCN Potassium cyanide kcn  
141 CuCN Copper cyanide cucn  
142 N3- azide anion n3-  
143 HCNN diazomethyl radical hcnn  
144 CH2N2 diazirine ch2n2  
145 CH2NN diazomethane ch2nn  
146 NH2CN cyanamide cyanamide  
147 CH3NC methyl isocyanide ch3nc  
148 CHNCH2 2H-Azirine c157164  
149 CHNHCH 1H-Azirine chnhch  
150 H2CCNH Ethenimine ch2cnh  
151 H2CNCH methyleneaminomethylene ch2nch  
152 HCCNH2 Ethynamine hccnh2  
153 NCNH3+ Cyanamide, protonated ncnh3+  
154 CH2CHNH vinylazine ch2chnh  
155 NHCHNH2 aminomethanimine cn2h4  
156 C2H5N Aziridine c2h5n  
157 CH2CHNH2 aminoethene aminoethene  
158 NH2BHNH2 diaminoborane nh2bhnh2  
159 C2H5NH+ Protonated Aziridine c2h5nh+  
160 NH2CH2NH2 diaminomethane nh2ch2nh2  
161 CH3NHCH3 Dimethylamine ch3nhch3  
162 CH3PHCH3 dimethylphosphine ch3phch3  
163 NH2CH2NH3+ diaminoethane, protonated pdam  
164 (CH3)2NH2+ dimethylammonium cation dmam  
165 CH3CH2NH3+ ethylamine, protonated pea  
166 SCN- thiocyanide anion scn-  
167 BO2 Boron dioxide bo2  
168 PPO Phosphorus oxide phosphide ppo  
169 SiO2 silicon dioxide sio2  
170 SiS2 Silicon disulfide sis2  
171 CSe2 Carbon diselenide cse2  
172 SCTe Carbon sulfide Telluride scte  
173 PO2 Phosphorus dioxide po2  
174 AsO2 Aresenic dioxide aso2  
175 S3- Sulfur trimer anion s3-  
176 TeO2 Tellurium Dioxide teo2  
177 CS2H+ Carbon disulfide, protonated cs2h+  
178 HNCO Isocyanic acid hnco  
179 HOCN cyanic acid hocn  
180 HNCS Isothiocyanic acid hncs  
181 HSCN thiocyanic acid hscn  
182 HCO2- formate anion hco2-  
183 HNNO nitrosoazane hnno  
184 HNNO+ Nitrous oxide, N-protonated hnno+  
185 NNOH+ Nitrous Oxide, O-protonated nnoh+  
186 HNO2 Nitrous acid hno2  
187 SO2H+ protonated sulfur dioxide so2h+  
188 HCCOH ethynol hccoh  
189 CH2O2 Dioxirane diox  
190 H2O3 Hydrogen trioxide h2o3  
191 HSSSH trisulfane hsssh  
192 NaOCH3 Sodium methoxide naoch3  
193 CH2CHO Vinyloxy radical ch2cho  
194 CH3CO Acetyl radical ch3co  
195 CH3CO- Acetyl anion ch3co-  
196 CHSNH2 thioformamide chsnh2  
197 CH2OOH CH2OOH radical ch2ooh  
198 CH3OO methylperoxy radical ch3oo  
199 CH3OO- methylperoxy anion ch3oo-  
200 CH2CHOH ethenol ch2choh  
201 CH3CHS Thioacetaldehyde ch3chs  
202 NH3CHO+ Formamide, N-Protonated nh3cho+  
203 CH2(OH)2 methanediol ch2o2h2  
204 CH3OOH Methyl peroxide ch3ooh  
205 H2OH2CO water formaldehyde dimer h2oh2co  
206 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
207 CH3CHOH+ acetaldehyde, protonated ch3choh+  
208 CH3OCH2 methoxymethyl radical ch3och2  
209 NH2CH2OH aminomethanol nh2ch2oh  
210 CH3SeCH3 dimethylselenide dmse  
211 CH3OHH2O methanol water dimer ch3ohh2o  
212 H2OCH3OH water methanol dimer h2och3oh  
213 CuF2 Copper difluoride cuf2  
214 ZnF2 Zinc difluoride znf2  
215 FCN Cyanogen fluoride fcn  
216 ClCN chlorocyanogen clcn  
217 ICN Cyanogen iodide icn  
218 MgCl2 Magnesium dichloride mgcl2  
219 CaCl2 Calcium Chloride cacl2  
220 ZnCl2 Zinc dichloride zncl2  
221 CaBr2 Calcium dibromide cabr2  
222 CaF2 Calcium difluoride caf2  
223 INO Nitrosyl iodide ino  
224 SiF2+ Silicon difluoride cation sif2+  
225 CCl2 dichloromethylene ccl2  
226 SiCl2 Dichlorosilylene sicl2  
227 CBr2 dibromomethylene cbr2  
228 FOO Dioxygen monofluoride radical foo  
229 ClOO chloroperoxy radical cloo  
230 ClS2 Sulfur chloride cls2  
231 NF2 Difluoroamino radical nf2  
232 F2O Difluorine monoxide f2o  
233 Cl2O Dichlorine monoxide cl2o  
234 Cl3- trichloride anion cl3-  
235 I3- triiodide i3-  
236 HCCCl Chloroacetylene hcccl  
237 HCCBr bromoacetylene hccbr  
238 HFCO formyl fluoride hfco  
239 BHF2 Difluoroborane bhf2  
240 BHCl2 Borane, dichloro- bhcl2  
241 CHCl2 dichloromethyl radical chcl2  
242 CHBr2 dibromomethyl radical chbr2  
243 CH2FCl fluorochloromethane ch2fcl  
244 CH2BrF Methane, bromofluoro- ch2fbr  
245 CH2FI fluoroiodomethane ch2fi  
246 CH2ClI chloroiodomethane ch2cli  
247 CH2BrI bromoiodomethane ch2bri  
248 CH2I2 Diiodomethane ch2i2  
249 CH2CHF+ fluoroethene cation ch2chf+  
250 C2H3Cl Ethene, chloro- ch2chcl  
251 C2H3Br vinyl bromide c2h3br  
252 C2H3I Vinyl iodide c2h3i  
253 CH3OCl methyl hypochlorite ch3ocl  
254 CH2CH2Cl 2-chloroethyl radical ch2ch2cl  
255 CHClCH3 1-chloroethyl radical chclch3  
256 C2H5F fluoroethane c2h5f  
257 CH3CH2Cl Ethyl chloride c2h5cl  
258 CH3SiFH2 fluoromethylsilane ch3sifh2  
259 C2H5I Ethyl iodide c2h5i  
260 XeF2 Xenon difluoride xef2  
261 C4H2 Diacetylene c4h2  
262 C2H3CCH 1-Buten-3-yne c2h3cch  
263 H2CCCCH2 Butatriene h2cccch2  
264 C4H6 Cyclobutene c822355  
265 C4H6 Methylenecyclopropane c6142730  
266 CH2CCHCH3 1,2-Butadiene butad12  
267 CH2CHCHCH2 1,3-Butadiene c106990  
268 CH3CCCH3 2-Butyne c503173  
269 CHCCH2CH3 1-Butyne c107006  
270 CH3CHCHCH2 methylallyl radical c4h7  
271 C4H8 methylcyclopropane mcp  
272 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
273 CH3CHCHCH3 2-Butene, (E)- bute2e  
274 CH3CHCHCH3 2-Butene, (Z)- bute2z  
275 B(CH3)3 trimethylborane bme3  
276 Al(CH3)3 trimethyl aluminum tma  
277 C(CH3)3 Tert-butyl radical tbutyl  
278 CH2CH(CH3)2 Isobutyl radical isobutyl  
279 CH3CHCH2CH3 2-Butyl radical butyl2  
280 CH3CH(CH3)CH3 Isobutane isobutane  
281 SiH(CH3)3 trimethylsilane trimsi  
282 P4 Phosphorus tetramer p4  
283 HCCCN Cyanoacetylene hcccn  
284 C3H3N acrylonitrile ch2chcn  
285 CH3N3 methyl azide ch3n3  
286 NH2CCNH2 Diaminoacetylene daa  
287 NH2CH2CN Aminoacetonitrile aan  
288 CH3NHN2+ methyl azide, protonated ch3nhn2+  
289 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
290 H2NCHCHNH2 diaminoethylene dae  
291 CH6N3+ guanidinium ch6n3+  
292 C3H7N Cyclopropylamine cpram  
293 C3H7N Azetidine azet  
294 C4H8 cyclobutane cbutane  
295 C2H8N2 Ethylenediamine ethdiam  
296 CH3CH(NH2)CH3 2-Propanamine pram2  
297 N(CH3)3 Trimethylamine trimeam  
298 NH2CH2CH2CH3 1-Propanamine pram1  
299 P(CH3)3 trimethylphosphine tmp  
300 As(CH3)3 trimethyl arsine tmas  
301 (CH3)3NH+ protonated trimethyl amine ptma  
302 C3H7NH3+ n-propylamine, protonated c3h7nh2  
303 Li2O2 dilithium dioxide li2o2  
304 K2O2 dipotassium dioxide k2o2  
305 B2O2 Diboron dioxide b2o2  
306 CO3 Carbon trioxide co3  
307 CO3-- carbonate co3--  
308 CS3-- Carbonotrithioate cs3--  
309 NO3 Nitrogen trioxide no3  
310 SeO3 selenium trioxide seo3  
311 TeO3 Tellurium trioxide teo3  
312 HCO3- bicarbonate anion hco3-  
313 HSO3 Hydroxysulfonyl radical hso3  
314 NH2NO2 nitramide nh2no2  
315 C2H2CO cyclopropenone c2h2co  
316 HCCCHO 2-propynal hcccho  
317 C2H2O2+ Ethanedial cation c2h2o2+  
318 H2CO3 Carbonic acid h2co3  
319 H2CS3 thiocarbonic acid h2cs3  
320 H2NO3+ Nitric Acid, Protonated h2no3+  
321 H2SO3 Sulfurous acid h2so3  
322 HOCH2CN cyanomethanol hoch2cn  
323 CH3COO- acetate anion ch3coo-  
324 CH3ONO Methyl nitrite ch3ono  
325 NH2COOH Carbamic acid nh2cooh  
326 H3CO3+ carbonic acid, protonated h3co3+  
327 C3H4O 2-Propyn-1-ol c107197  
328 C3H4O allenol c9000071  
329 C3H4O Cyclopropanone cpone  
330 C3H4O Methylketene c6004440  
331 NH2CONH2+ Urea cation urea+  
332 NH2CSNH2 Thiourea thiourea  
333 C2H4O2 1,3-dioxetane c2h4o2  
334 CH3COOH Acetic acid ch3cooh  
335 CH3OCHO methyl formate ch3ocho  
336 CHOCH2OH hydroxy acetaldehyde haa  
337 NH2COOH2+ Carbamic acid, O-protonated nh2cooh2+  
338 NH3COOH+ protonated Carbamic acid nh3cooh+  
339 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
340 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
341 HCOOHH2O Formic acid water dimer hcoohh2o  
342 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
343 CH2C(OH)NH2 1-amino vinyl alchohol ava  
344 CH3C(OH)=NH Ethaninidic acid eia  
345 CH3CHNOH Acetaldoxime acetaldoxime  
346 CH3CONH2 Acetamide acetamide  
347 HCONHCH3 N-methylformamide nmfa  
348 CH3CSNH2 Ethanethioamide ch3csnh2  
349 CH5N2O+ urea, N-protonated ch4n2o+  
350 H2NCOHNH2+ urea, protonated ureah+  
351 C2H5OO ethylperoxy radical c2h5oo  
352 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
353 C3H5OH Cyclopropanol cproh  
354 C3H6O 2-Propen-1-ol c107186  
355 C3H6O Acetone enol enol  
356 C3H6O Oxetane oxetane  
357 C3H6O Propylene oxide prox  
358 CH3COCH3- acetone anion ch3coch3-  
359 C3H6S Thietane thietane  
360 C3H6S Thiirane, methyl- methiirane  
361 CH3CSCH3 Thioacetone ch3csch3  
362 C2H6O2 1,2-Ethanediol ethdiol  
363 CH3OOCH3 dimethylperoxide dmp  
364 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
365 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
366 CH3COHCH3+ acetone, protonated acetoneh+  
367 HOCH2CH2NH2 monoethanolamine mea  
368 CH3CHOHCH3 Isopropyl alcohol isoproh  
369 CH3OC2H5 Ethane, methoxy- etome  
370 C3H7SH 1-Propanethiol prsh  
371 CH3CHSHCH3 2-Propanethiol isoprsh  
372 CH3SCH2CH3 Ethane, (methylthio)- etsme  
373 H2OCH3OCH3 water dimethylether dimer h2och3och3  
374 Na2F2 Sodium Fluoride Dimer na2f2  
375 Na2Cl2 Disodium dichloride na2cl2  
376 C2F2 difluoroacetylene c2f2  
377 C2Cl2 dichloroacetylene c2cl2  
378 FNO2 Nitryl fluoride fno2  
379 FONO Nitrosyl hypofluorite fono  
380 ClNO2 Nitryl chloride clno2  
381 ClONO chlorine nitrite clono  
382 N2F2 (Z)-Difluorodiazene n2f2_z  
383 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
384 CCl2O Phosgene cl2co  
385 BClF2 Chlorodifluoroborane bclf2  
386 AlF2Cl Aluminum chloride difluoride alclf2  
387 ScF3 Scandium trifluoride ScF3  
388 AlFCl2 Aluminum dichloride fluoride alcl2f  
389 AlCl3 Aluminum trichloride alcl3  
390 BBr3 Boron tribromide bbr3  
391 AlBr3 Aluminum Bromide albr3  
392 ClO3 Chlorine trioxide clo3  
393 ClO3- chlorate anion clo3-  
394 BrO3- Bromate anion bro3-  
395 CF3 Trifluoromethyl radical cf3  
396 SiF3 Silicon trifluoride radical sif3  
397 CCl3 Trichloromethyl radical ccl3  
398 CBr3 tribromomethyl radical cbr3  
399 FOOF Perfluoroperoxide foof  
400 F2SO Thionyl Fluoride f2so  
401 SOCl2 thionyl chloride socl2  
402 SeOCl2 selenium oxychloride seocl2  
403 PF3 Phosphorus trifluoride pf3  
404 AsF3 Arsenic trifluoride asf3  
405 PCl3 Phosphorus trichloride pcl3  
406 SbF3 Antimony Trifluoride sbf3  
407 AsCl3 Arsenous trichloride ascl3  
408 SbCl3 Antimony Trichloride sbcl3  
409 AsBr3 Arsenic tribromide asbr3  
410 NI3 Nitrogen triiodide ni3  
411 PI3 Phosphorus triiodide pi3  
412 ClSSCl Disulfur dichloride s2cl2  
413 ClF3 Chlorine trifluoride clf3  
414 BrF3 Bromine trifluoride brf3  
415 IF3 iodone trifluoride if3  
416 CHF2Cl difluorochloromethane chf2cl  
417 CHFCl2 fluorodichloromethane chfcl2  
418 CDCl3 trichloromethane-d cdcl3  
419 SiHCl3 Trichlorosilane sihcl3  
420 CHF2I difluoroiodomethane chf2i  
421 CHBr2F dibromofluoromethane chbr2f  
422 CHFClI fluorochloroiodomethane chfcli  
423 CHCl2I dichloroiodomethane chcl2i  
424 CHBr3 bromoform chbr3  
425 CHI3 Iodoform chi3  
426 NF3H+ protonated nitrogen trifluoride nf3h+  
427 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
428 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
429 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
430 C2H2ClF 1-chloro-1-fluoroethylene c2h2clf  
431 CHFCHCl (E)-1-chloro-2-fluoroethene chfchcle  
432 CHFCHClz (Z)-1-Chloro-2-fluoroethene chfchclz  
433 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
434 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
435 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
436 C2H2Br2 1,1-dibromoethene c2h2br2  
437 CH2FCHO Fluoroacetaldehyde ch2fcho  
438 CH3COF Acetyl fluoride ch3cof  
439 CH2ClCHO chloroacetaldehyde ch2clcho  
440 CH3COCl Acetyl Chloride ch3cocl  
441 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- ch2fch2cl  
442 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
443 CH2ClCH2Cl Ethane, 1,2-dichloro- ch2clch2cl  
444 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
445 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
446 CH2BrCH2Br Ethane, 1,2-dibromo- ch2brch2br  
447 CH2CFCH3 2-fluoropropene 2fpro  
448 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
449 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
450 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
451 CH2ClCH2OH 2-Chloroethanol ch2clch2oh  
452 CH2ClCH2OH2+ 2-chloroethanol, protonated ch2clch2oh2+  
453 CH2FCH2CH3 1-Fluoropropane prf1  
454 CH3CH2CH2Br n-propyl bromide prbr  
455 CH3CHBrCH3 i-propyl bromide iprbr  
456 C3H9O+ trimethyl oxonium cation c3h9o+  
457 C5H5 cyclopentadienyl radical c5h5  
458 C5H5- cylopentadienyl anion c5h5-  
459 C5H6 1,3-Cyclopentadiene c542927  
460 C5H6 1-Buten-3-yne, 2-methyl- c78808  
461 C5H6 3-Penten-1-yne, (E)- c2004695  
462 C5H6 3-Penten-1-yne, (Z)- c1574409  
463 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
464 C5H6 Cyclopropylacetylene c6746947  
465 C5H6 Propellane propellane  
466 C5H7 1,3-pentadienyl radical pdyl  
467 C5H7 cyclopentenyl radical cpyl  
468 C5H8 1,2-Butadiene, 3-methyl- c598254  
469 C5H8 1,2-Pentadiene c591957  
470 C5H8 1,3-Butadiene, 2-methyl- c78795  
471 C5H8 1,3-Pentadiene, (E)- c2004708  
472 C5H8 1,3-Pentadiene, (Z)- c1574410  
473 C5H8 1,4-Pentadiene c591935  
474 C5H8 1-pentyne a1pentyne  
475 C5H8 2,3-Pentadiene c591968  
476 C5H8 Cyclobutane, methylene- c1120565  
477 C5H8 Cyclopentene c142290  
478 C5H8 Ethenylcyclopropane c693867  
479 CH3CCCH2CH3 2-Pentyne 2pentyne  
480 C5H10 1-Butene, 2-methyl- c563462  
481 C5H10 2-Butene, 2-methyl- c513359  
482 C5H10 2-Pentene, (E)- c646048  
483 C5H10 2-Pentene, (Z)- c627203  
484 C5H10 Cyclopentane c287923  
485 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
486 CH2CHCH2CH2CH3 1-pentene pentene  
487 C5H11 2-Methylbut-2-yl radical c4348350  
488 C5H12 Butane, 2-methyl- buta2  
489 C5H12 Pentane pentane  
490 C5H12 Propane, 2,2-dimethyl- neopentane  
491 Si(CH3)4 tetramethylsilane tms  
492 N2O3 Dinitrogen trioxide n2o3  
493 C3H2N2 Malononitrile c3h2n2  
494 CH2N4 1H-Tetrazole 1htz  
495 C3H3N2 imidazolyl radical im  
496 C3H3N2- imidizolyl anion im-  
497 C2H3N3 1H-1,2,4-Triazole c288880  
498 C4H4N pyrrolide radical c4h4n  
499 C4H4N- pyrrolide anion c4h4n-  
500 C3H4N2 1H-Imidazole 1himidaz  
501 C3H4N2 1H-Pyrazole 1hpyraz  
502 C3H4N2 2H-Imidazole imid2h  
503 C4H5N (E)-2-Butenenitrile c627269  
504 C4H5N (Z)-2-Butenenitrile c1190767  
505 C4H5N 2H-pyrrole pyrrole2  
506 C4H5N 3H-pyrrole pyrrole3  
507 C4H5N Cyclopropanecarbonitrile c5500210  
508 C4H5N Pyrrole pyrrole  
509 CH2CHCH2CN Allylcyanide ch2chch2cn  
510 C4H6N+ pyrrole, alpha-protonated appyr  
511 C4H6N+ pyrrole, beta-protonated bppyr  
512 C4H6N+ pyrrole, protonated ppyr  
513 C3H6N2 3-Aminopropionitrile c151188  
514 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
515 CH3CH2CH2CN Butanenitrile c109740  
516 C5H8 Bicyclo[2.1.0]pentane c185944  
517 C5H8 Spiropentane c157404  
518 C4H9N Cyclobutylamine cbam  
519 C4H9N Pyrrolidine pyrrolidine  
520 C3H10N2 1,2-Diaminopropane diampr12  
521 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
522 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
523 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
524 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
525 NH(C2H5)2 diethylamine dea  
526 NC4H12+ tetramethyl ammonium cation nc4h12+  
527 MgCO3 Magnesium Carbonate mgco3  
528 BeCO3 Beryllium Carbonate beco3  
529 CaCO3 Calcium Carbonate caco3  
530 ONONO Nitrosyl nitrite onono  
531 PO4--- phosphate po4---  
532 SO4-- sulfate so4--  
533 HOONO2 peroxy nitric acid hoono2  
534 HSO4- bisulfate anion hso4-  
535 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
536 CHOCOOH oxo acetic acid oaa  
537 CHOOCHO diformyl ether choocho  
538 H2SO4 Sulfuric acid h2so4  
539 H2SeO4 Selenic acid h2seo4  
540 C3H3NO Oxazole oxazole  
541 C3H3NS Thiazole thiazole  
542 CH3C(O)OO acetyl peroxy radical ch3coo2  
543 CH3NO3 Methyl nitrate ch3no3  
544 H3PO4 Phosphoric Acid h3po4  
545 C4H4O+ Furan cation furan+  
546 CH3COCCH 3-butyn-2-one c1423605  
547 C4H4S Thiophene furans  
548 C4H4Se selenophene c4h4se  
549 C3H4O2 β–Propiolactone beta  
550 C3H4O2 2-Propenoic acid propenoic2  
551 C3H4O2 Methyl glyoxal megly  
552 C3H4O2 propanedial propanedial  
553 C3H4O2 propenalol propenalol  
554 HOCHCCHOH allenediol aldiol  
555 C2H4O3 trioxolane124 triox  
556 HOCH2COOH Hydroxyacetic acid hac  
557 CH2CHCONH2 Acrylamide c79061  
558 CH3OCH2CN Methoxyacetonitrile c1738369  
559 CH5N3S Hydrazinecarbothioamide c79196  
560 H2NCH2COOH Glycine glycine  
561 CH3SO2NH2 methanesulfonamide ch3so2nh2  
562 C4H6O cis-2-butenal butenal2c  
563 C4H6O Cyclobutanone cbutone  
564 C4H6O Furan, 2,3-dihydro- furan23h  
565 C4H6O Furan, 2,5-dihydro- furan25h  
566 CH2CHOCHCH2 Vinyl ether vinylether  
567 CHOCHCHCH3 2-Butenal butenal2  
568 C4H6S Thiophene, 2,3-dihydro- thiop23h  
569 C4H6S Thiophene, 2,5-dihydro- thiop25h  
570 C2H6N2O Urea, methyl- c598505  
571 C3H6O2 1,3-Dioxolane dioxolane  
572 CH3CH2COOH Propanoic Acid propanoic  
573 CH3COOCH3 methyl acetate aame  
574 HCOOC2H5 Ethyl formate faee  
575 C2H6O2S Dimethyl sulfone c67710  
576 CH3SSSCH3 dimethyl trisulfide c2h6s3  
577 C3H7NO Propanamide propanam  
578 C2H3OC2H5 Ethene, ethoxy- c109922  
579 C4H8O Cyclobutanol c2919235  
580 C4H8O Furan, tetrahydro- thf  
581 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
582 CH3COCH2CH3 2-Butanone buta2one  
583 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
584 CHOCH2CH2CH3 Butanal butanal  
585 C4H8S Thiophene, tetrahydro- tht  
586 C3H8O2 1,3-Propanediol c504632  
587 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
588 C3H8O2 Methane, dimethoxy- c109875  
589 C3H8O2 Propylene glycol c57556  
590 C3H8S2 1,3-Propanedithiol c109808  
591 C4H10O 1-Butanol butanol1  
592 C4H10O 1-Propanol, 2-methyl- c78831  
593 C4H10O 2-Butanol, (.+/-.)- butanol2  
594 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
595 C4H10O Methyl propyl ether meopr  
596 C4H10O Propane, 2-methoxy- c598538  
597 C4H10O+ 1-Butanol cation butanol1+  
598 C(CH3)3SH 2-Propanethiol, 2-methyl- tbush  
599 C2H5SC2H5 Diethyl sulfide etset  
600 C4H9SH 1-Butanethiol bush  
601 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
602 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
603 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
604 FNO3 Fluorine nitrate fno3  
605 ClONO2 Chlorine nitrate clono2  
606 BrONO2 Bromine nitrate brono2  
607 TiCl4 Titanium tetrachloride ticl4  
608 ClO4- perchlorate anion clo4-  
609 BF4- tetrafluoroboron anion bf4-  
610 ClFO3 Perchloryl fluoride clfo3  
611 SO2F2 Sulfuryl fluoride so2f2  
612 SO2Cl2 Sulfuryl chloride so2cl2  
613 F3NO Nitrogen trifluoride oxide f3no  
614 F3PO Phosphoryl fluoride pf3o  
615 Cl3PO Phosphoryl chloride pcl3o  
616 CF4 Carbon tetrafluoride cf4  
617 SiF4 Silicon tetrafluoride sif4  
618 TiF4 Titanium tetrafluoride tif4  
619 CFCl3 Trichloromonofluoromethane cfcl3  
620 CCl4+ Carbon tetrachloride cation ccl4+  
621 SiCl4 Silane, tetrachloro- sicl4  
622 CBrCl2F bromodichlorofluoromethane cbrcl2f  
623 CF3I trifluoroiodomethane cf3i  
624 CBrCl3 Methane, bromotrichloro- cbrcl3  
625 CBr2F2 Methane, dibromodifluoro- cbr2f2  
626 GeCl4 Germanium Tetrachloride gecl4  
627 CBr2ClF dibromochlorofluoromethane cbr2clf  
628 CBr2Cl2 dibromodichloromethane cbr2cl2  
629 CCl3I trichloroiodomethane ccl3i  
630 CFBr3 fluorotribromomethane cfbr3  
631 CFClBrI fluorochlorobromoiodomethane cfclbri  
632 CBr3Cl tribromochloromethane cbr3cl  
633 CF2I2 difluorodiiodomethane cf2i2  
634 CBr4 Carbon tetrabromide cbr4  
635 CCl2I2 dichlorodiiodomethane ccl2i2  
636 SiBr4 Silicon tetrabromide sibr4  
637 CBr3I tribromoiododmethane cbr3i  
638 GeBr4 Germanium tetrabromide gebr4  
639 CI4 tetraiodomethane ci4  
640 SiI4 silicon tetraiodide sii4  
641 ClOF3 Chlorine trifluoride oxide clof3  
642 SeF4 Selenium tetrafluoride sef4  
643 SCl4 Sulfur tetrachloride scl4  
644 C2HF3 Trifluoroethylene c2hf3  
645 CHClCCl2 Trichloroethylene chclccl2  
646 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
647 HClO4 perchloric acid hclo4  
648 HSO3F Fluorosulfonic acid hso3f  
649 CF3OH trifluoromethanol cf3oh  
650 CHClCCHCl 1,3-dichloroallene chclcchcl  
651 CHCl2CHO dichloroacetaldehyde chcl2cho  
652 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
653 CHF2CH2F Ethane, 1,1,2-trifluoro ch2fchf2  
654 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
655 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
656 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
657 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
658 SiCl3CH3 methyltrichlorosilane sicl3ch3  
659 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
660 NH3BCl3 Amminetrichloroboron nh3bcl3  
661 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
662 CH2CClCHCH2 1,3-Butadiene, 2-chloro- c4h5cl  
663 C3H5ClO Oxirane, (chloromethyl)- c106898  
664 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
665 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
666 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
667 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
668 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
669 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
670 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
671 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
672 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
673 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
674 CH2ClCHCHCH3 2-Butene, 1-chloro- bute2cl1  
675 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
676 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
677 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
678 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
679 C4H9F 1-fluorobutane butaf1  
680 CH3CHFCH2CH3 2-fluorobutane butaf2  
681 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
682 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
683 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
684 XeF4 Xenon tetrafluoride xef4  
685 CF3PH2 phosphine, (trifluoromethyl)- cf3ph2  
686 NH3BF3 Amminetrifluoroboron nh3bf3  
687 C6H2 hexatriyne c6h2  
688 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
689 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
690 C6H5 phenyl phenyl  
691 C6H6 Prismane prismane  
692 C6H6 1,2,4,5-Hexatetraene ht1245  
693 C6H6 2,4-Hexadiyne hexadiyne  
694 C6H6 3,4-Dimethylenecyclobutene cb34m  
695 C6H6 Benzvalene bv  
696 C6H6 Dewar Benzene dewar  
697 C6H6 Hexa-1,5-diene-3-yne hdy153  
698 C6H6 Trimethylenecycopropane tmcp  
699 C6H6+ Benzene cation c6h6+  
700 C6H7+ benzene, protonated c6h7+  
701 C6H8 (E)-hexa-1,3,5-triene c821078  
702 C6H8 (E)-hexa-2,3,4-triene c59660650  
703 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
704 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
705 C6H8 1,3-Cyclohexadiene cyhexadiene13  
706 C6H8 1,4-Cyclohexadiene cyhexadiene14  
707 C6H8 3-Methylenecyclopentene c930267  
708 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
709 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
710 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
711 C6H10 1,3-Hexadiene, (E)- hexdi13e  
712 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
713 C6H10 1,4-Hexadiene, (E)- hexdi14t  
714 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
715 C6H10 1,5-Hexadiene c592427  
716 C6H10 1-Butyne, 3,3-dimethyl- c917920  
717 C6H10 1-Hexyne hexyne1  
718 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
719 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
720 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
721 C6H10 2-Hexyne c764352  
722 C6H10 3-Hexyne hexyne3  
723 C6H10 cyclohexene cyclohexene  
724 C6H10 Cyclopentene, 1-methyl- c693890  
725 C6H10 Cyclopentene, 3-methyl- c1120623  
726 C6H10 Cyclopentene, 4-methyl- c1759815  
727 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
728 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
729 C6H12 (E)-2-Hexene e2hexene  
730 C6H12 (E)-3-methylpent-2-ene c616126  
731 C6H12 (E)-hex-3-ene e3hexene  
732 C6H12 (Z)-3-methylpent-2-ene c922623  
733 C6H12 (Z)-hex-2-ene z2hexene  
734 C6H12 (Z)-hex-3-ene z3hexene  
735 C6H12 2,3-dimethylbut-1-ene c563780  
736 C6H12 2,3-dimethyl-but-2-ene tmeet  
737 C6H12 3-methylenepentane c760214  
738 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
739 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
740 C6H12 Cyclohexane cyclohexane  
741 C6H12 Cyclopentane, methyl- c96377  
742 C6H12 Ethylcyclobutane c4806615  
743 C6H12 hex-1-ene hexene1  
744 C6H14 Butane, 2,2-dimethyl- buta22  
745 C6H14 Butane, 2,3-dimethyl- buta23  
746 C6H14 Hexane hexane  
747 C6H14 Pentane, 2-methyl- penta2  
748 C6H14 Pentane, 3-methyl- penta3  
749 C4N2 2-Butynedinitrile c4n2  
750 N3P3 1,3,5,2,4,6-Triazatriphosphorine n3p3  
751 C4H2N2 Fumaronitrile c4h2n2  
752 C3H3N3 1,3,5-Triazine triazine135  
753 CH3N5 5-Aminotetrazole c4418615  
754 C4H4N2 1,3-Diazine diazine13  
755 C4H4N2 Pyrazine pyrazine  
756 C4H4N2 Pyridazine pyridazine  
757 C4H4N2 Succinonitrile c110612  
758 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
759 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
760 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
761 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
762 C5H5N E-2,4-pentadienenitrile bdcn  
763 C5H5N Pyridine pyridine  
764 C6H6 Fulvene fulvene  
765 C5H6N+ Pyridinium c5h6n  
766 C4H6N2 1H-Imidazole, 2-methyl- c693981  
767 C5H7N (E)-2-Pentenenitrile c26294984  
768 C5H7N (E)-3-Pentenenitrile c16529661  
769 C5H7N (Z)-2-Pentenenitrile c25899507  
770 C5H7N 1H-Pyrrole, 1-methyl- c96548  
771 C5H7N Cyclobutanecarbonitrile c4426113  
772 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
773 C5H9N Butanenitrile, 2-methyl- c18936179  
774 C5H9N Pentanenitrile c110598  
775 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
776 C6H10 Bicyclo[3.1.0]hexane c285585  
777 C5H11N Cyclopentanamine cypentam  
778 C5H11N Piperidine piper  
779 C4H12N2 1,2-Butanediamine c4426486  
780 C4H12N2 2-Methyl-1,2-propanediamine c811938  
781 Li2CO3 Lithium Carbonate li2co3  
782 Na2CO3 Sodium Carbonate na2co3  
783 MgSO4 Magnesium Sulfate mgso4  
784 C2H2O4 Oxalic Acid oxalic  
785 C2H3NO3 Oxamic acid oxamic  
786 C4H4O2 2(5H)-Furanone furanone  
787 C4H4O2 2-Oxetanone, 4-methylene- c674828  
788 C2H4N2O2 Oxalamide oxalamide  
789 C2H4N2S2 Ethanedithioamide c79403  
790 C2H4CO3 Ethylene carbonate etco3  
791 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
792 C3H4S3 1,3-Dithiolane-2-thione c822388  
793 C4H5NO 3-Methylisoxazole isox3m  
794 C4H5NO Isoxazole, 5-methyl- c5765446  
795 C4H5NS 4-Methylthiazole c693958  
796 C2H5NO3 Nitric acid, ethyl ester c625581  
797 C5H6O 2-methylfuran furan2m  
798 C5H6O 3-Methylfuran furan3m  
799 C5H6O Pentadienal pdal  
800 C5H6S Thiophene, 2-methyl- c554143  
801 C5H6S Thiophene, 3-methyl- c616444  
802 C4H6O2 2,3-Butanedione c431038  
803 C4H6O2 2-Propenoic acid, methyl ester c96333  
804 C4H6O2 Crotonic Acid crot  
805 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
806 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
807 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
808 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
809 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
810 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
811 C4H6OS Vinyl sulfoxide c1115157  
812 CH6N4S Carbonothioic dihydrazide thiacarb  
813 C2H6N2O2 (E)-Azodioxymethane c37765154  
814 C2H6N2O2 Dimethylnitroamine c4164287  
815 C3H6S3 1,3,5-Trithiane c3h6s3  
816 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
817 C2H6O3S Sulfurous acid, dimethyl ester c616422  
818 C4H7NO 2-Pyrrolidinone c616455  
819 C4H7NO Ethoxyacetonitrile etoaccn  
820 C4H7NO Methacrylamide c79390  
821 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
822 HCONH2CN2H4 formamide aminomethanimine dimer d13  
823 C3H7ONO Propyl nitrite prono  
824 CH3CH(CH3)ONO Isopropyl nitrite c541424  
825 CH3CH(NH2)COOH Alanine alanine  
826 CH3NHCH2COOH Sarcosine sarcosine  
827 NH2CH2CH2COOH β–alanine betaalanine  
828 NH2COOC2H5 Urethane urethane  
829 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
830 C5H8O Cyclopentanone c120923  
831 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
832 C5H8O Methyl cyclopropyl ketone c765435  
833 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
834 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- c96311  
835 NH2CONHC2H5 Urea, ethyl- c625525  
836 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
837 C4H8O2 1,4-Dioxane dioxan14  
838 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
839 C4H8OS s-Ethyl thioacetate c625605  
840 C3H8O3 1,2,3-Propanetriol glycerin  
841 C3H8O2S (Methylsulfonyl)ethane c594434  
842 C4H9NO Butanamide c541355  
843 C4H9NO Propanamide, 2-methyl- c563837  
844 C5H10O 2-Butanone, 3-methyl- c563804  
845 C5H10O 2H-Pyran, tetrahydro- c142687  
846 C5H10O 2-methylbutyraldehyde 2meba  
847 C5H10O 2-Pentanone mpk  
848 C5H10O 3-Pentanone dek  
849 C5H10O Cyclopentanol c96413  
850 C5H10O Oxetane, 3,3-dimethyl- c6921353  
851 C5H10O Pentanal pal  
852 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
853 C5H10S 3-Ethylthio-1-propene c5296628  
854 C5H10S Cyclopentanethiol c1679078  
855 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
856 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
857 C4H10O2 1,1-Dimethoxyethane c534156  
858 C4H10O2 1,3-Butanediol budiol13  
859 C4H10O2 1,4-Butanediol budiol14  
860 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
861 C4H10OS Diethyl sulfoxide c70291  
862 C4H10S2 1,4-Butanedithiol budisl14  
863 C4H11NO Diethylhydroxylamine c3710847  
864 C5H12O 1-Butanol, 2-methyl- c137326  
865 C5H12O 1-Butanol, 3-methyl- c123513  
866 C5H12O 1-Pentanol pentanol1  
867 C5H12O 2-Butanol, 3-methyl- c598754  
868 C5H12O 2-Pentanol peol2  
869 C5H12O 3-Pentanol pentan3ol  
870 C5H12O Butane, 1-methoxy- meobu  
871 C5H12O Propane, 1-ethoxy- proet  
872 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
873 C5H12S 1-Butanethiol, 2-methyl- c1878188  
874 C5H12S 1-Butanethiol, 3-methyl- c541311  
875 C5H12S 1-Pentanethiol c110667  
876 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
877 C5H12S 2-Butanethiol, 2-methyl- c1679090  
878 C5H12S 2-Butanethiol, 3-methyl- c2084186  
879 C5H12S Butane, 1-(methylthio)- c628295  
880 C5H12S Ethyl propyl sulfide c4110503  
881 C5H12S Propane, 2-(ethylthio)- c5145993  
882 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
883 C4F2 difluorobutadiyne c4f2  
884 ClCOClCO Oxalyl chloride oxcl  
885 CF3CN Acetonitrile, trifluoro- cf3cn  
886 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
887 B2F4 Diboron tetrafluoride b2f4  
888 B2Cl4 Diboron tetrachloride b2cl4  
889 C2F4 Tetrafluoroethylene c2f4  
890 C2F4+ Tetrafluoroethylene cation c2f4+  
891 C2ClF3 Ethene, chlorotrifluoro- c2f3cl  
892 CF2CCl2 difluorodichloroethylene cf2ccl2  
893 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene cfclcclf  
894 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene cfclcfcl  
895 C2FCl3 fluorotrichloroethene c2fcl3  
896 C2Cl4 Tetrachloroethylene c2cl4  
897 C2Br4 tetrabromoethene c2br4  
898 SiF5- silicon pentafluoride anion sif5-  
899 SOF4 Sulfur tetrafluoride oxide sof4  
900 AsF5 Arsenic pentafluoride asf5  
901 PCl5 Phosphorus pentachloride pcl5  
902 SF5+ pentafluoro sulfur cation sf5+  
903 SbCl5 Antimony pentachloride sbcl5  
904 BrF5 bromine pentafluoride brf5  
905 IF5 pentafluoroiodine if5  
906 CF3CHO trifluoroacetaldehyde cf3cho  
907 CCl3CHO trichloroacetaldehyde ccl3cho  
908 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- chfclchclf  
909 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
910 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
911 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
912 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR chfclchfcl  
913 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
914 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- chcl2chcl2  
915 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane c2h2cl2f2  
916 CF3COOH trifluoroacetic acid cf3cooh  
917 C4H3ClO Furan, 2-chloro fur2cl  
918 C4H3ClO Furan,3-chloro fur3cl  
919 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
920 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
921 C4H8Cl2 1,4-Dichlorobutane c110565  
922 C4H8Cl2 Butane, 1,2-dichloro- c616217  
923 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
924 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
925 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
926 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
927 C5H11Cl Pentane, 1-chloro- pencl1  
928 C4H8O2 Butanoic acid bua  
929 C6H5CH2 benzyl radical benzyl  
930 C7H7+ cycloheptatrienyl cation c7h7+  
931 C6H5CH3 toluene toluene  
932 C7H8 cycloheptatriene cht  
933 C7H8 Norbornadiene norbor  
934 C7H8 Quadricyclane qucy  
935 C7H12 Norbornane nor  
936 C7H14 cycloheptane c7h14  
937 C7H16 2-methylhexane 2mhex  
938 C7H16 3-methylhexane hex3m  
939 C7H16 heptane heptane  
940 CH(CN)3 tricyanomethane mecn3  
941 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
942 C6H7N 2-Methylpyridine mp  
943 C6H5NH2 aniline aniline  
944 C6H13N cyclohexanamine cham  
945 C6H15N triethylamine tea  
946 N2O5 Dinitrogen pentoxide n2o5  
947 C4H2O3 Maleic Anhydride malan  
948 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
949 C6H5O phenoxy radical phenoxy  
950 C5H5NO 2(1H)-Pyridinone c72762006  
951 C5H5NO 2(3H)-Pyridinone c9000048  
952 C5H5NO 2(5H)-Pyridinone c9000037  
953 C5H5NO 2-Pyridinol c109104  
954 C5H5NO 3(2H)-Pyridinone c9000004  
955 C5H5NO 3(4H)-Pyridinone c9000026  
956 C5H5NO 3(6H)-Pyridinone c9000015  
957 C5H5NO 3-Pyridinol c109002  
958 C5H5NO 4(1H)-Pryidinone c9000060  
959 C5H5NO 4(3H)-Pryidinone c9000059  
960 C5H5NO 4-Pyridinol c626642  
961 C6H5OH phenol phenol  
962 C6H6O 2,4-Cyclohexadienone c24599573  
963 C6H6O 2,5-Cyclohexadienone c5664335  
964 C6H5SH Benzenethiol phsh  
965 HO2CCHNH2CH2OH Serine serine  
966 C5H8O2 Acetylacetone acac  
967 C4H8O2S Sulfolane sulfolane  
968 C7H10 Norbornene norbornene  
969 CH(C2H3)3 trivinyl methane tvm  
970 C6H10O cyclohexanone chexo  
971 C6H12O hexanal c6h12o  
972 C3H7OC3H7 di-n-propyl ether propr  
973 F2CCCF2 tetrafluoroallene pfa  
974 CF3COO- trifluoro acetate anion cf3coo-  
975 CF3COF trifluoroacetyl fluoride cf3cof  
976 CF3COCl trifluoroacetyl chloride cf3cocl  
977 PF6 Hexafluorophosphate neutral pf6  
978 PF6- Hexafluorophosphate ion pf6-  
979 SeF6 Selenium hexafluoride sef6  
980 SF5Cl sulfur chloropentafluoride sf5cl  
981 CF3CHF2 pentafluoroethane cf3chf2  
982 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
983 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
984 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
985 CCl3CHCl2 pentachloroethane ccl3chcl2  
986 C6H5F Fluorobenzene bzf  
987 C6H5Cl chlorobenzene bzcl  
988 C6H5Br bromobenzene bzbr  
989 C8H6 Calicene calicene  
990 C6H5CCH phenylacetylene phac  
991 C8H6 benzocyclobutadiene bcbd  
992 C8H6 Pentalene pentalene  
993 C6H5CHCH2 Styrene styrene  
994 C8H8 cyclooctatetraene cot  
995 C6H5CH2CH3 Ethylbenzene etbz  
996 CH3C6H4CH3 meta-xylene mxylene  
997 CH3C6H4CH3 paraxylene pxylene  
998 C8H16 cyclooctane cyclooct  
999 (CH3)3CC(CH3)3 tetramethylbutane tmb  
1000 C8H18 Octane c8h18  
1001 C6H5CN phenyl cyanide phcn  
1002 C4O4-- squarate dianion c4o4--  
1003 S4N4 Tetrasulfur tetranitride s4n4  
1004 S8 Octasulfur s8  
1005 C6H4O2 parabenzoquinone pbq  
1006 C4H4N2O2 Uracil uracil  
1007 C6H5OCH3 Anisole anisole  
1008 C5H9NO2 Proline proline  
1009 C4F4 tetrafluorcyclobutadiene c4f4  
1010 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
1011 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1012 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1013 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1014 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1015 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1016 C2F6 hexafluoroethane c2f6  
1017 C2Cl6 hexachloroethane c2cl6  
1018 IF7 Iodine heptafluoride if7  
1019 C6H4F2 metadifluorobenzene mdfb  
1020 C6H4Cl2 1,2-dichlorobenzene dcb12  
1021 C6H4Cl2 1,3-dichlorobenzene dcb13  
1022 C6H4Cl2 1,4-dichlorobenzene dcb14  
1023 C6H5NO nitrosobenzene bzno  
1024 C9H8 Indene indene  
1025 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1026 C9H12 n-propyl benzene prbz  
1027 C9H20 Nonane nonane  
1028 C(CN)4 tetracyanomethane c5n4  
1029 C5H4N4 purine purine  
1030 C8H7N Indole indole  
1031 C3H3N3O3 cyanuric acid cyanuric  
1032 C6H5NO2 Nitrobenzene c6h5no2  
1033 C6H5COOH benzoic acid benzo  
1034 CH3COC6H5 acetophenone acph  
1035 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1036 C3F6 hexafluoropropene c3f6  
1037 C6H3F3 Benzene trifluoride 123 bzf3a  
1038 C8H18O 1-Octanol octanol  
1039 C10H8 Azulene azu  
1040 C10H8 naphthalene naph  
1041 C10H10 bullvalene bullv  
1042 C10H16 adamantane adamantane  
1043 C6N4 Tetracyanoethylene tcne  
1044 C10H22 Decane decane  
1045 C4F6 perfluorobutadiene c4f6  
1046 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1047 C3F8 perfluoropropane c3f8  
1048 Fe(CO)5 Iron pentacarbonyl ipc  
1049 Fe(C5H5)2 ferrocene fecp2  
1050 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1051 C12H8 Acenaphthylene acenaph  
1052 C12H8 biphenylene biph  
1053 C12H10 biphenyl biphenyl  
1054 C12H10 Heptalene heptalene  
1055 C6H12O6 Inositol inositol  
1056 C6F6 hexafluorobenzene c6f6  
1057 S2F10 disulphur decafluoride s2f10  
1058 C13H10 Fluorene fluorene  
1059 C14H10 Anthracene anth  
1060 C14H10 Phenanthrene phenanthrene  
1061 C14H14 Bibenzyl bibenzyl  
1062 C12H10N2 azobenzene azobenzene  
1063 C6H5COC6H5 benzophenone benzophenone  
1064 C16H10 Pyrene pyrene  
1065 C18H12 Tetracene tetracene  
1066 C19H16 Triphenylmethane tpm  
1067 C24H12 Coronene coronene  
1068 C60 Buckminsterfullerene c60