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List of which calculations are completed at B3LYP /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 anion 2SKh
13 He+ Helium atom cation 2SKh
14 HeH+ Helium hydride cation 1ΣC∞v
15 He2+ helium diatomic cation 2ΣuD∞h
16 Li Lithium atom 2SKh
17 Li- Lithium atom anion 1SKh
18 Li+ Lithium atom cation 1SKh
19 Na Sodium atom 2SKh
20 Na- Sodium atom anion 1SKh
21 Na+ Sodium atom cation 1SKh
22 LiH Lithium Hydride 1ΣC∞v
23 LiH- lithium hydride anion 2ΣC∞v
24 LiH+ lithium hydride cation 2ΣC∞v
25 NaH sodium hydride 1ΣC∞v
26 NaH- sodium hydride anion 2ΣC∞v
27 NaH+ sodium hydride cation 2ΣC∞v
28 Be Beryllium atom 1SKh
29 Be- Beryllium atom anion 2PKh
30 Be+ Beryllium atom cation 2SKh
31 Mg Magnesium atom 1SKh
32 Mg- Magnesium atom anion 2PKh
33 Mg+ Magnesium atom cation 2SKh
34 BeH beryllium monohydride 2ΣC∞v
35 BeH- berylium monohydride anion 1ΣC∞v
36 BeH+ beryllium monohydride cation 1ΣC∞v
37 MgH magnesium monohydride 2ΣC∞v
38 MgH- magnesium monohydride anion 1ΣC∞v
39 MgH+ magnesium monohydride cation 1ΣC∞v
40 CaH Calcium monohydride 2ΣC∞v
41 CaH+ Calcium monohydride cation 2ΣC∞v
42 TiH Titanium monohydride 4ΦC∞v
43 ZnH+ Zinc, protonated   
44 BeH2 beryllium dihydride 1ΣgD∞h
45 BeH2+ Beryllium dihydride cation 2ΣC∞v
46 BeH2+ Beryllium dihydride cation 2ΣuD∞h
47 BeH2+ Beryllium dihydride cation   
48 MgH2 magnesium dihydride 1ΣgD∞h
49 B Boron atom 2PKh
50 B Boron atom 4PKh
51 B- Boron atom anion 3PKh
52 B+ Boron atom cation 1SKh
53 Al Aluminum atom 2PKh
54 Al- Aluminum atom anion 3PKh
55 Al+ Aluminum atom cation 1SKh
56 Sc Scandium atom 2DKh
57 Sc+ Scandium cation 3DKh
58 Ga Gallium atom 2P 
59 Ga- Gallium atom anion 3POh
60 Ga+ Gallium atom cation 1S 
61 BH Boron monohydride 1ΣC∞v
62 BH Boron monohydride 3ΠC∞v
63 BH- boron monohydride anion 2ΠC∞v
64 BH- boron monohydride anion 4ΣC∞v
65 BH+ boron monohydride cation 2ΣC∞v
66 AlH aluminum monohydride 1ΣC∞v
67 AlH- aluminum monohydride anion 2ΠC∞v
68 AlH+ aluminum monohydride cation 2ΣC∞v
69 ScH Scandium monohydride 1ΣC∞v
70 GaH Gallium monohydride 1ΣC∞v
71 GaH+ Gallium monohydride cation 2ΣC∞v
72 BH2 boron dihydride 2A1C2v
73 BH2- boron dihydride anion 3B1C2v
74 BH2- boron dihydride anion 1A1C2v
75 BH2+ Boron dihydride cation 1ΣgD∞h
76 AlH2 aluminum dihydride 2A1C2v
77 AlH2- aluminum dihydride anion 1A1C2v
78 AlH2+ aluminum dihydride cation 1ΣgD∞h
79 BH3 boron trihydride 1A1'D3h
80 BH3- boron trihydride anion 2A2"D3h
81 BH3+ boron trihydride cation 2B2C2v
82 BH3+ boron trihydride cation  C2v
83 AlH3 aluminum trihydride 1A1'D3h
84 AlH3- aluminum trihydride anion 2A2"D3h
85 AlH3- aluminum trihydride anion  C3v
86 AlH3+ aluminum trihydride cation 2ED3h
87 AlH3+ aluminum trihydride cation 2A1C2v
88 ScH3 Scandium trihydride 1A1'D3h
89 ScH3 Scandium trihydride 1A1C3v
90 GaH3 Gallium trihydride 1A1'D3h
91 BH4 borohydride 2B2C2v
92 BH4- borohydride anion 1A1Td
93 C Carbon atom 3P0Kh
94 C Carbon atom 3P1Kh
95 C- Carbon atom anion 4SKh
96 C- Carbon atom anion 2DKh
97 C+ Carbon atom cation 2PKh
98 Si Silicon atom 3PKh
99 Si Silicon atom 1SKh
100 Si- Silicon atom anion 4SKh
101 Si+ Silicon atom cation 2PKh
102 Ge Germanium atom 3PKh
103 Ge- Germanium anion 4SKh
104 Ge+ Germanium cation 2PKh
105 CH Methylidyne 2Π1/2C∞v
106 CH Methylidyne 4Σ-C∞v
107 CH- methylidyne anion 3ΣC∞v
108 CH+ Methylidyne cation 1ΣC∞v
109 SiH Silylidyne 2ΠC∞v
110 SiH- silicon monohydride anion 3ΣC∞v
111 SiH+ silicon monohydride cation 1ΣC∞v
112 GeH germylidene 2ΠC∞v
113 GeH+ Germaniun monohyrdide cation 1ΣC∞v
114 CH2 Methylene 3B1C2v
115 CH2 Methylene 3ΣGD∞h
116 CH2 Methylene 1A1C2v
117 CH2- methylene anion 2B1C2v
118 CH2+ methylene cation 2A1C2v
119 CH2+ methylene cation 2ΠD∞h
120 SiH2 silicon dihydride 1A1C2v
121 SiH2 silicon dihydride 3B1C2v
122 SiH2- silicon dihydride anion 2B1C2v
123 SiH2+ silicon dihydride cation 2A1C2v
124 GeH2 germylene 1A1C2v
125 GeH2- germylene anion 2B1C2v
126 CH3 Methyl radical 2A1D3h
127 CH3- methyl anion 1A1C3v
128 CH3+ methyl cation 1A1'D3h
129 SiH3 Silyl radical 2A1C3v
130 SiH3- Silyl anion 1A1C3v
131 SiH3+ Silyl cation 1A1'D3h
132 GeH3 Germyl radical 2A1C3v
133 GeH3+ germyl cation 1A1'D3h
134 CD4 methane-d4 1A1Td
135 CH2D2 methane-d2 1A1C2v
136 CH3D methane-d 1A1C3v
137 CH4 Methane 1A1Td
138 CH4- Methane anion 2A1Td
139 CH4+ Methane cation 2B1C2v
140 CH4+ Methane cation 2T2Td
141 CH4+ Methane cation 2B2D2d
142 CHD3 methane-d3 1A1C3v
143 SiH2D2 silane-d2   
144 SiH4 Silane 1A1Td
145 GeH4 Germane 1A1Td
146 SiH5+ Silane, protonated   
147 N Nitrogen atom 4SKh
148 N- Nitrogen atom anion 3SKh
149 N+ Nitrogen atom cation 3PKh
150 P Phosphorus atom 4SKh
151 P- Phosphorus atom anion 3PKh
152 P+ Phosphorus atom cation 3PKh
153 V Vanadium atom 4FKh
154 V+ Vanadium atom cation 5DKh
155 As Arsenic atomic 4SKh
156 As- Arsenic anion 3PKh
157 As+ Arsenic cation 3PKh
158 NH Imidogen 3Σ-C∞v
159 NH Imidogen 1Σ+C∞v
160 NH- Imidogen anion 2ΠC∞v
161 NH+ imidogen cation 2ΠC∞v
162 PH phosphorus monohydride 3Σ-C∞v
163 PH phosphorus monohydride 1ΔC∞v
164 PH- phosphorus monohydride anion 2ΠC∞v
165 PH+ phosphorus monohydride cation 2ΠC∞v
166 AsH Arsenic monohydride 3ΣC∞v
167 AsH Arsenic monohydride 1ΣC∞v
168 AsH+ Arsenic monohydride cation 2ΠC∞v
169 ND2 Amidogen-d2 2B1C2v
170 NH2 Amino radical 2B1C2v
171 NH2- amino anion 1A1C2v
172 NH2+ Amino cation 3B1C2v
173 NH2+ Amino cation 1A1C2v
174 PH2 Phosphino radical 2B1C2v
175 PH2- Phosphino anion 1A1C2v
176 PH2+ Phosphino cation 1A1C2v
177 AsH2 Arsenic dihydride 2A1C2v
178 AsH2+ Arsenic dihydride cation 1A1C2v
179 ND3 Ammonia-d3 1A1C3v
180 NH3 Ammonia 1A1C3v
181 NH3- Ammonia anion 2A1C3v
182 NH3+ ammonia cation 2A2"D3h
183 PH3 Phosphine 1A1C3v
184 PH3+ Phosphine cation 2A1C3v
185 AsH3 Arsine 1A1C3v
186 AsH3+ Arsine cation 2A1C3v
187 AsH4+ Arsonium   
188 NH4 Ammonium radical   
189 NH4+ ammonium cation 1A1Td
190 PH4 Phosphoranyl radical   
191 PH4+ phosphonium cation   
192 O Oxygen atom 3SKh
193 O- Oxygen atom anion 2PKh
194 O+ Oxygen atom cation 4SKh
195 S Sulfur atom 3PKh
196 S Sulfur atom   
197 S- Sulfur atom anion 2PKh
198 S+ Sulfur atom cation 4SKh
199 Se Selenium atom 3PKh
200 Se- Selenium atom anion 2PKh
201 Se+ Selenium atom cation 4SKh
202 DO Hydroxyl-d 2ΠC∞v
203 OH Hydroxyl radical 2ΠC∞v
204 OH- hydroxide anion 1ΣC∞v
205 OH+ hydoxyl cation 3ΣC∞v
206 OH+ hydoxyl cation 1ΣC∞v
207 DS Mercapto-d 2ΠC∞v
208 HS Mercapto radical 2ΠC∞v
209 HS- mercapto anion 1ΣC∞v
210 HS+ sulfur monohydride cation 3ΣC∞v
211 CrH Chromium hydride 6ΣC∞v
212 CrH+ Chromium hydride cation 5ΣC∞v
213 HSe Selenium monohydride 2ΠC∞v
214 HSe- selenium monohydride anion 1ΣC∞v
215 HSe+ selenium monohydride cation 3ΣC∞v
216 HSe+ selenium monohydride cation 1ΣC∞v
217 D2O Deuterium oxide 1A1C2v
218 H2O Water 1A1C2v
219 H2O- water anion 2A1C2v
220 H2O- water anion 2A'Cs
221 H2O+ water cation 2B1C2v
222 HDO Water-d1 1A1C2v
223 D2S Hydrogen sulfide-d2 1A1C2v
224 H2S Hydrogen sulfide 1A1C2v
225 H2S- Hydrogen sulfide anion 2A'Cs
226 H2S+ Hydrogen sulfide cation 2B1C2v
227 H2Se Hydrogen selenide 1A1C2v
228 H2Se+ Hydrogen selenide cation 2B1C2v
229 H3O+ hydronium cation 1A1C3v
230 H3S+ Sulfonium cation 1A1C3v
231 H3Se+ Hydrogen Selenide, protonated 1A1C3v
232 F Fluorine atom 2PKh
233 F- Fluorine atom anion 1SKh
234 F+ Fluorine atom cation 3SKh
235 F+ Fluorine atom cation 1DKh
236 Cl Chlorine atom 2PKh
237 Cl- Chlorine atom anion 1SKh
238 Cl+ Chlorine atom cation 3PKh
239 Cl+ Chlorine atom cation 1DKh
240 Br Bromine atom 2PKh
241 Br- Bromine atom anion 1SKh
242 Br+ Bromine atom cation 3PKh
243 DF Hydrofluoric acid-d 1ΣC∞v
244 HF Hydrogen fluoride 1ΣC∞v
245 HF- hydrogen fluoride anion 2ΣC∞v
246 HF+ hydrogen fluoride cation 2ΠC∞v
247 DCl Hydrochloric acid-d 1ΣC∞v
248 HCl Hydrogen chloride 1ΣC∞v
249 HCl- hydrogen chloride anion 2ΣC∞v
250 HCl+ hydrogen chloride cation 2ΠC∞v
251 HBr hydrogen bromide 1ΣC∞v
252 HBr- hydrogen bromide anion 2ΣC∞v
253 HBr+ hydrogen bromide cation 2ΠC∞v
254 H2Cl+ dihydrogen monochloride cation 1A1C2v
255 H2Br+ protonated hydrogen bromide 2A1C2v
256 Ne Neon atom 1SKh
257 Ne Neon atom   
258 Ne- Neon atom anion 2SKh
259 Ne+ Neon atom cation 2PKh
260 Ar Argon atom 1SKh
261 Ar- Argon atom anion 2SKh
262 Ar+ Argon atom cation 2PKh
263 Kr Krypton atom 1SKh
264 Kr+ Krypton cation 2PKh
265 HeLi+ Helium Lithium cation   
266 NeH neon hydrogen 2ΣC∞v
267 NeH+ neon hydrogen cation 1ΣC∞v
268 ArH+ Argon hydride cation 1ΣC∞v
269 KrH+ Protonated Krypton 1ΣC∞v
270 H2Ar H2 Ar dimer 1ΣC∞v
271 Li2 Lithium diatomic 1ΣgD∞v
272 Li2- lithium diatomic anion 2ΣuD∞h
273 Li2+ lithium diatomic cation 2ΣgD∞h
274 NaLi lithium sodium 1ΣC∞v
275 NaLi- lithium sodium anion 2ΣC∞v
276 NaLi+ lithium sodium cation 2ΣC∞v
277 Na2 Sodium diatomic 1ΣgD∞h
278 Na2- sodium diatomic anion 2ΣuD∞h
279 Na2+ sodium diatomic cation 2ΣgD∞h
280 LiBe Lithium Beryllium 2ΣC∞v
281 LiMg Lithium magnesium 2ΣC∞v
282 NaBe Sodium Beryllium 2ΣC∞v
283 NaMg Sodium Magnesium 2ΣC∞v
284 Be2 Beryllium diatomic 1ΣgD∞h
285 Be2 Beryllium diatomic 3ΠgD∞h
286 Be2- Beryllium diatomic anion 2ΠuD∞h
287 Be2+ Beryllium diatomic cation 2ΣuD∞h
288 BeMg Beryllium Magnesium 1ΣC∞v
289 Mg2 Magnesium diatomic 1ΣgD∞h
290 Mg2- magnesium diatomic anion 2ΠUD∞h
291 Mg2+ magnesium diatomic cation 2ΣuD∞h
292 Ca2 Calcium diatomic 1ΣGD∞h
293 LiB Lithium boride 3ΠC∞v
294 LiAl Lithium Aluminum   
295 NaAl Sodium aluminum 1ΣC∞v
296 BeB Beryllium monoboride 2ΠC∞v
297 B2 Boron diatomic 3ΣgD∞h
298 B2 Boron diatomic 1ΣgD∞h
299 B2 Boron diatomic 5ΣuD∞h
300 B2- Boron diatomic anion 4ΣgD∞h
301 B2+ Boron diatomic cation 2ΠD∞h
302 BAl Boron Aluminum 3ΣC∞v
303 Al2 Aluminum diatomic 3ΣgD∞h
304 Al2 Aluminum diatomic 1ΣgD∞h
305 BGa Boron Gallium 3ΣC∞v
306 AlGa Aluminum Gallium 3ΣC∞v
307 AlGa Aluminum Gallium 1ΣC∞v
308 Ga2 Gallium diatomic 3Piu 
309 HBBH Diborane(2) 3ΣGD∞h
310 LiBH4 Lithium borohydride 1A1C3v
311 B2H4 Diborane(4) D2d 1A1D2d
312 HBHHBH Diborane(4) C2V 1A1C2v
313 B2H6 Diborane 1AgD2h
314 B2H6+ Diborane cation   
315 Al2H6 dialane 1AGD2h
316 Ga2H6 digallane 1AGD2h
317 LiC Lithium Carbide 4ΣC∞v
318 BeC Beryllium Carbide 3Σ-C∞v
319 BeC Beryllium Carbide   
320 CaC Calcium monocarbide   
321 BC boron monocarbide 4Σ-C∞v
322 BC boron monocarbide 2ΠC∞v
323 BC- boron monocarbide anion 3ΠuC∞v
324 BC- boron monocarbide anion 1Σg+C∞v
325 BC+ boron monocarbide cation 3ΣC∞v
326 BC+ boron monocarbide cation 1ΣC∞v
327 AlC Aluminum carbide 4ΣC∞v
328 BSi Boron silicide 4ΣC∞v
329 BSi Boron silicide 2ΣC∞v
330 C2 Carbon diatomic 1Σg+D∞h
331 C2 Carbon diatomic 3ΠuD∞h
332 C2- carbon diatomic anion 2ΣgD∞h
333 C2+ carbon diatomic cation 4ΣgD∞h
334 C2+ carbon diatomic cation 2ΠD∞h
335 SiC silicon monocarbide 3ΣC∞v
336 SiC silicon monocarbide 1ΣC∞v
337 SiC- silicon monocarbide anion 2ΣgC∞v
338 SiC+ silicon monocarbide cation 2ΠC∞v
339 Si2 Silicon diatomic 3ΣgD∞h
340 Si2 Silicon diatomic 1ΣgD∞h
341 Si2- silcon diatomic anion 2ΣgD∞h
342 Si2+ silcon diatomic cation 2ΠD∞h
343 GeC Germanium monocarbide 1ΣC∞v
344 GeC Germanium monocarbide   
345 SiGe Silicon Germanium   
346 Ge2 Germanium diatomic 3ΣgD∞h
347 Ge2 Germanium diatomic 1ΣGD∞h
348 C2H Ethynyl radical 2ΣC∞v
349 C2H- Ethynyl anion 1ΣC∞v
350 C2H+ Ethynyl cation 3ΠC∞v
351 C2H+ Ethynyl cation 1ΣC∞v
352 C2H2 Acetylene 1ΣgD∞h
353 C2H2+ acetylene cation 2ΠuD∞h
354 C2H2+ acetylene cation   
355 CCH2 vinylidene 1A1C2v
356 CCH2 vinylidene 3B2C2v
357 H2CC- vinylidene anion   
358 HCCH- acetylene anion   
359 HCCH- acetylene anion   
360 Si2H2 disilyne   
361 Si2H2 disilyne   
362 Si2H2 disilyne   
363 Si2H2 disilyne   
364 CH3Li methyl lithium 1A1C3v
365 CH2BH methyleneborane 1A1C2v
366 C2H3 vinyl 2A'Cs
367 C2H3- vinyl anion 1A'Cs
368 C2H3+ vinyl cation 1A1C2V bridging H
369 C2H3+ vinyl cation 1A1C2V HCCH2
370 C2H4 Ethylene 1AgD2h
371 C2H4- Ethylene anion 2B2gD2h
372 C2H4- Ethylene anion 2AgC2h
373 C2H4+ Ethylene cation 2B3uD2h
374 C2H4+ Ethylene cation 2B3D2
375 CH3CH methylmethylene 3A"Cs
376 CH2SiH2 silaethylene 1A1C2v
377 Si2H4 Disilene   
378 Si2H4 Disilene   
379 Si2H4 Disilene   
380 CH3BH2 methylborane 1A'Cs
381 C2H5 Ethyl radical 2A'Cs
382 C2H5- Ethyl anion 1A'Cs
383 C2H5+ Ethyl cation 1A1C2v
384 C2H6 Ethane 1A1gD3d
385 C2H6 Ethane 1A1'D3h
386 C2H6+ ethane cation 2BgC2h
387 C2H6+ ethane cation 2AgCi
388 CH3SiH3 methyl silane 1A1C3
389 Si2H6 disilane 1EuD3d
390 GeH3CH3 methyl germane 1A1C3v
391 C2H7+ Ethane, protonated 1AC2
392 LiN Lithium Nitride 3ΣC∞v
393 LiN Lithium Nitride 1ΣC∞v
394 LiN+ Lithium Nitride cation 4ΣC∞v
395 LiP Lithium monophosphide   
396 LiP Lithium monophosphide   
397 BeN Beryllium mononitride 4ΣC∞v
398 BeN Beryllium mononitride 2ΠC∞v
399 BeN- Beryllium mononitride anion 1ΣC∞v
400 BeN+ Beryllium mononitride cation 3ΣC∞v
401 BeN+ Beryllium mononitride cation 1ΣC∞v
402 MgN Magnesium Nitride   
403 MgN Magnesium Nitride   
404 BN- boron nitride anion 2ΣC∞v
405 AlN- aluminum mononitride anion 2ΣC∞v
406 BP Boron monophosphide 3ΠC∞v
407 BP Boron monophosphide 1ΣC∞v
408 AlP Aluminum monophosphide 3ΣC∞v
409 AlP Aluminum monophosphide 3ΠC∞v
410 AlP Aluminum monophosphide 1ΣC∞v
411 GaN Gallium mononitride 3ΠC∞v
412 GaN Gallium mononitride 1ΣC∞v
413 GaP Gallium monophosphide 3ΣC∞v
414 GaP Gallium monophosphide 1ΣC∞v
415 GaAs Gallium arsenide 3Π 
416 GaAs Gallium arsenide 1Σ 
417 BN boron nitride 3ΠC∞v
418 BN boron nitride 1ΣC∞v
419 BN+ boron nitride cation 2ΠC∞v
420 AlN Aluminum nitride 3ΠiC∞v
421 AlN Aluminum nitride 1ΣC∞v
422 CN Cyano radical 2ΣC∞v
423 CN- cyanide anion 1ΣC∞v
424 CN+ Cyano cation 1ΣC∞v
425 CP Carbon monophosphide 2ΣC∞v
426 CP+ carbon monophosphide cation 1ΣC∞v
427 SiN Silicon nitride 2ΣC∞v
428 SiN- silicon mononitride anion 1ΣC∞v
429 SiN+ silicon mononitride cation 3ΠC∞v
430 SiP Silicon monophosphide 2ΠC∞v
431 SiP- Silicon monophosphide anion 1ΣC∞v
432 SiP+ Silicon monophosphide cation 3ΣC∞v
433 SiP+ Silicon monophosphide cation 1ΣC∞v
434 N2 Nitrogen diatomic 1ΣgD∞h
435 N2 Nitrogen diatomic   
436 N2- nitrogen diatomic anion 2ΠgD∞h
437 N2+ diatomic nitrogen cation 2ΣgD∞h
438 PN Phosphorus mononitride 1ΣC∞v
439 PN- phosphorus nitride anion 2ΠC∞v
440 PN+ phosphorus nitride cation 2ΠC∞v
441 P2 Phosphorus diatomic 1ΣgD∞h
442 P2- phosphorus diatomic anion 2ΠgD∞h
443 P2+ phosphorus diatomic cation 2ΠUD∞h
444 AsN Arsenic mononitride 1ΣC∞v
445 AsP Arsenic monophosphide 1ΣC∞v
446 HNB hydrogen nitrogen boron 2ΣC∞v
447 HNC hydrogen isocyanide 1ΣC∞v
448 HCN Hydrogen cyanide 1ΣC∞v
449 HCN- Hydrogen cyanide anion 2A'Cs
450 HCN+ hydrogen cyanide cation 2ΠC∞v
451 HNC+ hydrogen isocyanide cation   
452 HCP Phosphaethyne 1ΣC∞v
453 HCP+ Phosphaethyne cation   
454 NNH+ Dinitrogen monohydride cation 1ΣC∞v
455 HPO Hydrogen phosphorus oxide 1A'Cs
456 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
457 LiNH2 lithium amide   
458 HBNH Boranimine 1ΣC∞v
459 CNH2 Aminomethylidyne radical 2B2C2v
460 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
461 H2CN Dihydrogen cyanide radical 2B2C2v
462 H2CN+ hydrocyanonium cation 1A1C2v
463 HCNH methyleneazane 2A'CS cis
464 HCNH methyleneazane 2A'CS trans
465 HCNH+ N-protonated HCN 1ΣC∞v
466 H2NN Isodiazene   
467 N2H2 (E)-diazene 1AgC2h
468 N2H2 (Z)-Diazene 1A1C2v
469 N2H2+ trans-diazene cation 2AGC2h
470 CH2NH Methanimine 1A'Cs
471 CH2NH+ Methanimine cation   
472 CHNH2 aminomethylene   
473 CHNH2+ Aminocarbene cation   
474 CH2PH Phosphaethene 1A'Cs
475 BH2NH2 Boranamine   
476 CH2NH2+ methyleneamine cation 1A1C2v
477 N2H4 Hydrazine 1AC2
478 N2H4+ hydrazine cation 2AGC2h
479 P2H4 Diphosphine 1AC2
480 CH3NH2 methyl amine 1A'Cs
481 CH3NH2+ methyl amine cation 2A'Cs
482 CH3PH2 Methyl phosphine 1A'Cs
483 SiH3NH2 Silane, amino   
484 N2H5+ protonated hydrazine 1A'Cs
485 BH3PH3 borane phosphine   
486 BH3NH3 borane ammonia 1A1C3v
487 CH3NH3 methyl ammonium radical 2A1C3v
488 CH3NH3+ protonated methylamine 1A1C3v
489 CH3PH3+ methyl phosphine, protonated 1A1C3v
490 NH3NH3 Ammonia Dimer 1AgC2h
491 NH3NH3 Ammonia Dimer 1A'Cs
492 N2H7+ ammonia ammonium dimer   
493 LiO lithium oxide 2ΣC∞v
494 LiO- lithium oxide anion 1ΣC∞v
495 LiO- lithium oxide anion 3ΣC∞v
496 LiO+ lithium oxide cation 3ΣC∞v
497 LiO+ lithium oxide cation 1ΣC∞v
498 LiS Lithium monosulfide 2ΠC∞v
499 LiS+ Lithium sulfide cation 3ΣC∞v
500 NaO sodium monoxide 2ΣC∞v
501 NaO- sodium oxide anion 1ΣC∞v
502 NaO+ sodium oxide cation 3ΣC∞v
503 NaS Sodium sulfide 2ΠC∞v
504 LiSe Lithium monoselenide   
505 BeO beryllium oxide 1ΣC∞v
506 BeO- Beryllium monoxide anion 2ΣC∞v
507 BeO+ Beryllium monoxide cation 2ΠC∞v
508 BeS beryllium sulfide 1ΣC∞v
509 MgO magnesium oxide 1Σ+C∞v
510 MgO- magnesium oxide anion 2ΣC∞v
511 MgO+ magnesium oxide cation 2ΠC∞v
512 CaO Calcium monoxide 1ΣC∞v
513 MgS magnesium sulfide 1ΣC∞v
514 MgS- magnesium sulfide anion 2ΣC∞v
515 MgS+ magnesium sulfide cation 2ΠC∞v
516 ZnS Zinc sulfide 1Σ+C∞v
517 BO boron monoxide 2ΣC∞v
518 BO- boron monoxide anion 1ΣC∞v
519 AlO Aluminum monoxide 2ΣC∞v
520 AlO- Aluminum monoxide anion 1ΣC∞v
521 AlO+ aluminum monoxide cation 1ΣC∞v
522 BS boron sulfide 2ΣC∞v
523 BS- boron monosulfide anion 1ΣC∞v
524 BS+ boron monosulfide cation 1ΣC∞v
525 AlS Aluminum sulfide 2ΣC∞v
526 AlS- aluminum monosulfide anion 1ΣC∞v
527 AlS+ aluminum monosulfide cation 1ΣC∞v
528 ScO Scandium monoxide 2ΣC∞v
529 GaO Gallium monoxide 2ΣC∞v
530 GaS Gallium monosulfide   
531 BO+ boron monoxide cation 1ΣC∞v
532 CO Carbon monoxide 1ΣC∞v
533 CO Carbon monoxide 3ΠC∞v
534 CO- carbon monoxide anion 2ΠC∞v
535 CO+ carbon monoxide cation 2ΣC∞v
536 CS carbon monosulfide 1ΣC∞v
537 CS- carbon monosulfide anion 2ΠC∞v
538 SiO Silicon monoxide 1ΣC∞v
539 SiO- silicon monoxide anion 2ΠC∞v
540 SiO+ silicon monoxide cation 2ΣC∞v
541 SiS silicon monosulfide 1ΣC∞v
542 SiS- silicon monosulfide anion 2ΠC∞v
543 SiS+ silicon monosulfide cation 2ΣC∞v
544 TiO Titanium monoxide 3ΔC∞v
545 CSe Carbon monoselenide 1ΣC∞v
546 CSe- Carbon monoselenide anion 2ΠC∞v
547 GeO Germanium monoxide 1ΣC∞v
548 GeO+ Germanium monoxide cation 2ΣC∞v
549 GeS Germanium monosulfide 1ΣC∞v
550 SiSe Silicon Monoselenide   
551 SiSe+ Silicon Monoselenide cation   
552 GeSe Germanium monoselenide   
553 NO Nitric oxide 2ΠC∞v
554 NO- nitric oxide anion 3ΣC∞v
555 NO- nitric oxide anion 1ΔC∞v
556 NO+ nitric oxide cation 1ΣC∞v
557 NS Mononitrogen monosulfide 2ΠC∞v
558 NS- nitrogen sulfide anion 3ΣC∞v
559 NS- nitrogen sulfide anion 1ΣC∞v
560 NS+ nitrogen sulfide cation 1ΣC∞v
561 PO Phosphorus monoxide 2ΠC∞v
562 PO- phosphorus monoxide anion 3ΣC∞v
563 PO+ phosphorus monoxide cation 1ΣC∞v
564 PS phosphorus sulfide 2ΣC∞v
565 PS- phosphorus monosulfide anion 3ΣC∞v
566 PS- phosphorus monosulfide anion 1ΣC∞v
567 PS+ phosphorus monosulfide cation 1ΣC∞v
568 VO Vanadium monoxide 4Σ- 
569 NSe Nitrogen monoselenide 2ΠC∞v
570 AsS Arsenic monosulfide 2ΠC∞v
571 PSe Phosphorus monoselenide 2ΠC∞v
572 AsSe Arsenic monoselenide 2ΠC∞v
573 O2 Oxygen diatomic 3ΣgD∞h
574 O2 Oxygen diatomic 1ΔgD∞h
575 O2- oxygen diatomic anion 2ΠD∞h
576 O2-- dioxygen dianion   
577 O2+ diatomic oxygen cation 2ΠgD∞h
578 SO Sulfur monoxide 3ΣC∞v
579 SO Sulfur monoxide 1ΣC∞v
580 SO- sulfur monoxide anion 2ΠC∞v
581 SO+ sulfur monoxide cation 2ΠC∞v
582 S2 Sulfur diatomic 3ΣgD∞h
583 S2 Sulfur diatomic 1ΣD∞h
584 S2- sulfur diatomic anion 2ΠD∞h
585 S2+ sulfur diatomic cation 2ΠD∞h
586 SeO Selenium monoxide 3ΣC∞v
587 SeO Selenium monoxide 1?C∞v
588 SeO- selenium monoxide anion 2ΠC∞v
589 SeO+ selenium monoxide cation 2ΠC∞v
590 SeS- selenium monosulfide anion 2ΠC∞v
591 SeS+ selenium monosulfide cation 2ΠC∞v
592 Se2 Selenium diatomic 3ΣgD∞h
593 Se2 Selenium diatomic 1Σg+D∞h
594 Se2- selenium diatomic anion 2ΠD∞h
595 Se2+ selenium diatomic cation 2ΠgD∞h
596 LiOH lithium hydroxide 1ΣC∞v
597 NaOH sodium hydroxide 1ΣC∞v
598 BeOH beryllium monohydroxide 2A'Cs
599 BeOH beryllium monohydroxide 2ΣC∞v
600 MgOH magnesium hydroxide 2A'Cs
601 HBO Boron hydride oxide 1ΣC∞v
602 HBS hydrogen boron sulfide 1ΣC∞v
603 COH Hydroxymethylidyne   
604 COH+ Carbon Monoxide, protonated 1ΣC∞v
605 HCO Formyl radical 2A'Cs
606 HCO- formyl anion 1A'Cs
607 HCO+ Formyl cation 1ΣC∞v
608 HCS- Thioformyl anion 1A'Cs
609 HCS+ Thioformyl cation 1ΣC∞v
610 HNO Nitrosyl hydride 1A'Cs
611 HNO- Nitrosyl hydride anion 2A"Cs
612 HNO+ Nitrosyl hydride cation 2A'Cs
613 NOH Hydroxyimidogen 3A"Cs
614 NOH+ O-protonated nitric oxide 2A'Cs
615 HNS Sulfur imide 1A'Cs
616 HNS- Sulfur imide anion 2ACs
617 HO2 Hydroperoxy radical 2A"Cs
618 HO2- Hydroperoxy anion 1A'Cs
619 HO2+ Hydroperoxy cation 3A"Cs
620 HO2+ Hydroperoxy cation 1A'Cs
621 HSO+ Sulfur Monoxide, S-protonated   
622 SOH Sulfur Hydroxide   
623 SOH+ Sulfur Monoxide, protonated   
624 HS2 Thiosulfeno radical 2A"Cs
625 H2CO Formaldehyde 1A1C2v
626 H2CO- formaldehyde anion 2A'Cs
627 H2CO- formaldehyde anion   
628 H2CO+ formaldehyde cation 2B2C2v
629 HOCH hydroxycarbene 1A'CS trans
630 HOCH hydroxycarbene 1A'CS cis
631 H2CS Thioformaldehyde 1A1C2v
632 H2CS- thioformaldehyde anion   
633 H2CS- thioformaldehyde anion   
634 H2CS+ thioformaldehyde cation 2B2C2v
635 H2CSe Selenoformaldehyde   
636 H2NO nitroxide 2B1C2v
637 H2NO nitroxide 2A'Cs
638 H2O2 Hydrogen peroxide 1AC2
639 H2O2 Hydrogen peroxide 1AgC2h
640 H2O2+ Hydrogen peroxide cation 2BgC2h
641 H2O2+ Hydrogen peroxide cation 2A1C2v
642 H2OO water oxide   
643 HOSH hydrogen thioperoxide   
644 H2S2 Disulfane 1AC2
645 H2S2+ hydrogen disulfide cation 2BgC2h
646 H2Se2 hydrogen diselenide   
647 CH2OH Hydroxymethyl radical 2AC1
648 CH2OH+ hydroxymethyl cation 1A'Cs
649 CH3O Methoxy radical 2A'C1
650 CH3O- methoxy anion 1A1C3v
651 CH3O+ Methoxy cation 3A1C3v
652 CH3S thiomethoxy 2A'C3v
653 H2CSH+ Thioformaldehyde, protonated 1A'Cs
654 NH2OH hydroxylamine 1A'Cs
655 NH2OH+ Hydroxylamine cation   
656 NH3O Ammonia Oxide 1A1C3v
657 H2POH Phosphinous acid 1A1'CS trans
658 H2POH Phosphinous acid 1A1'CS cis
659 H3PO Phosphine oxide 1A1C3v
660 NH2SH Thiohydroxylamine   
661 CH3OH Methyl alcohol 1A'Cs
662 CH3OH- Methyl alcohol anion 2A'Cs
663 CH3OH- Methyl alcohol anion 2A'CS eclipsed
664 CH3OH+ Methyl alcohol cation 2A"Cs
665 CH3SH Methanethiol 1A'Cs
666 CH3SH+ Methanethiol cation 2A"Cs
667 SiH3OH silanol   
668 CH3SeH Methane selenol 1A'Cs
669 NH2OH2+ protonated hydroxylamine   
670 NH3OH+ N-protonated hydroxylamine   
671 H2OH2O water dimer 1A'Cs
672 CH3OH2+ Methanol, protonated 1A'Cs
673 H2ONH3 Water Ammonia Dimer 1A'C1
674 H5O2+ Dihydroxonium ion 1AC2
675 LiF lithium fluoride 1ΣC∞v
676 LiCl lithium chloride 1ΣC∞v
677 LiCl- lithium chloride anion 2ΣC∞v
678 LiCl+ lithium chloride cation 2ΠC∞v
679 NaF sodium fluoride 1ΣC∞v
680 NaF- sodium fluoride anion 2ΣC∞v
681 NaF+ sodium fluoride cation 2ΣC∞v
682 NaCl Sodium Chloride 1ΣC∞v
683 NaCl- sodium chloride anion 2ΣC∞v
684 NaCl+ sodium chloride cation 2ΠC∞v
685 LiBr Lithium Bromide 1ΣC∞v
686 NaBr Sodium Bromide 1ΣC∞v
687 LiF- lithium fluoride anion 2ΣC∞v
688 LiF+ lithium fluoride cation 2ΠC∞v
689 BeF Beryllium monofluoride 2ΣC∞v
690 BeF- Beryllium monofluoride anion 1ΣC∞v
691 BeF+ Beryllium monofluoride cation 1ΣC∞v
692 BeCl beryllium monochloride 2ΣC∞v
693 MgF Magnesium monofluoride 2ΣC∞v
694 MgF- magnesium fluoride anion 1ΣC∞v
695 MgF+ magnesium fluoride cation 1ΣC∞v
696 MgCl magnesium monochloride 2ΣC∞v
697 MgCl- magnesium monochloride anion 1ΣC∞v
698 MgCl+ magnesium monochloride cation 1ΣC∞v
699 ZnF Zinc monofluoride 2ΣC∞v
700 CaBr Calcium monobromide   
701 BeCl- beryllium monochloride anion 1ΣC∞v
702 BeCl+ beryllium monochloride cation 1ΣC∞v
703 BF Boron monofluoride 1ΣC∞v
704 BF- Boron monofluoride anion 2ΠC∞v
705 BF+ Boron monofluoride cation 2ΣC∞v
706 AlF Aluminum monofluoride 1Σ+C∞v
707 AlF- Aluminum monofluoride anion 2ΠC∞v
708 AlF+ Aluminum monofluoride cation 2ΣC∞v
709 BCl boron monochloride 1ΣC∞v
710 BCl- boron monochloride anion 2ΠC∞v
711 BCl+ boron monochloride cation 2ΣC∞v
712 AlCl Aluminum monochloride 1ΣC∞v
713 ScF Scandium monofluoride 1ΣC∞v
714 BBr Boron monobromide 1ΣC∞v
715 GaF Gallium monofluoride 1ΣC∞v
716 GaF+ Gallium monofluoride cation 2ΣC∞v
717 AlBr Aluminum monobromide   
718 GaCl Gallium monochloride 1ΣGC∞v
719 GaCl+ Gallium monochloride cation 2ΣC∞v
720 GaBr Gallium monobromide   
721 CF Fluoromethylidyne 2ΠC∞v
722 CF- carbon monofluoride anion 1ΣC∞v
723 CF+ carbon monofluoride cation 1ΣC∞v
724 CCl carbon monochloride 2ΠC∞v
725 CCl+ carbon monochloride cation 1ΣC∞v
726 SiF silicon monofluoride 2ΠC∞v
727 SiF- silicon monofluoride anion 3ΣC∞v
728 SiF+ silicon monofluoride cation 1ΣC∞v
729 SiCl Clorosilylidyne 2ΠC∞v
730 SiCl- silicon monochloride anion 3ΣC∞v
731 SiCl+ silicon monochloride cation 1ΣC∞v
732 CBr Carbon monobromide 2ΠC∞v
733 GeF Germanium monofluoride 2ΠC∞v
734 GeF+ Germanium monofluoride cation 1ΣC∞v
735 GeCl Germanium monochloride 2ΠC∞v
736 GeCl+ Germanium monochloride cation   
737 SiBr Silicon monobromide 2ΠC∞v
738 SiBr+ Silicon monobromide cation   
739 NF nitrogen fluoride 3ΣC∞v
740 NF nitrogen fluoride 1ΣC∞v
741 NF- nitrogen monofluorine anion 2ΠC∞v
742 NF+ nitrogen monofluoirde cation 2ΠC∞v
743 NCl nitrogen monochloride 3ΣC∞v
744 NCl nitrogen monochloride 1ΣC∞v
745 NCl- nitrogen monochloride anion 2ΠC∞v
746 NCl+ nitrogen monochloride cation 2ΠC∞v
747 PF phosphorus monofluoride 3ΣC∞v
748 PF phosphorus monofluoride 1ΔC∞v
749 PF- phosphorus monofluoride anion 2ΠC∞v
750 PF+ phosphorus monofluoride cation 2ΠC∞v
751 PCl phosphorus chloride 3ΣC∞v
752 PCl phosphorus chloride 1ΣC∞v
753 PCl- phosphorus monochloride anion 2ΠC∞v
754 PCl+ phosphorus monochloride cation 2ΠC∞v
755 AsF Arsenic monofluoride 3ΣC∞v
756 AsF Arsenic monofluoride 1ΔC∞v
757 NBr nitrogen monobromide 3Σ-C∞v
758 AsCl Arsenic monochloride 3ΣC∞v
759 PBr Phosphorus monobromide   
760 FO Oxygen monofluoride 2ΠC∞v
761 FO- flourine oxide anion 1ΣC∞v
762 FO+ fluorine monoxide cation 3ΣC∞v
763 ClO Monochlorine monoxide 2ΠC∞v
764 ClO+ chlorine monoxide cation 3ΣC∞v
765 ClO+ chlorine monoxide cation 1ΣC∞v
766 SF Monosulfur monofluoride 2ΠC∞v
767 SF- sulfur monofluoride anion 1ΣC∞v
768 SF+ sulfur monofluoride cation 3ΣC∞v
769 SF+ sulfur monofluoride cation 1ΣC∞v
770 SCl sulfur monochloride 2ΠC∞v
771 SCl- sulfur monochloride anion 1ΣC∞v
772 SCl+ sulfur monochloride cation 3ΣgC∞v
773 SCl+ sulfur monochloride cation 1ΣC∞v
774 BrO Bromine monoxide 2ΠC∞v
775 BrO- Bromine monoxide anion 1ΣC∞v
776 BrO+ Bromine monoxide cation   
777 SeF Selenium monofluoride 2ΠC∞v
778 SBr Sulfur monobromide radical   
779 SBr+ Sulfur monobromide cation   
780 SeCl Selenium monochloride 2ΠC∞v
781 SeBr Selenium monobromide   
782 BrCl Bromine monochloride 1ΣC∞v
783 F2 Fluorine diatomic 1ΣgD∞h
784 F2- flourine diatomic anion 2ΣuD∞h
785 F2+ flourine diatomic cation 2ΠgD∞h
786 ClF Chlorine monofluoride 1Σ+C∞v
787 ClF+ clorine monofluoride cation 2ΠC∞v
788 Cl2 Chlorine diatomic 1ΣgD∞h
789 Cl2- chlorine diatomic anion 2ΣuD∞h
790 Cl2+ chlorine diatomic cation 2ΠgD∞h
791 BrF Bromine monofluoride 1ΣC∞v
792 Br2 Bromine diatomic 1ΣgD∞h
793 Br2- bromine diatomic anion 2ΣuD∞h
794 Br2+ bromine diatomic cation 2ΠgD∞h
795 HCF Fluoromethylene 1A'Cs
796 HCF Fluoromethylene 3A"Cs
797 HCCl Chloromethylene 1A'Cs
798 HCCl Chloromethylene 3A"Cs
799 HSiF fluorosilylene   
800 HSiCl Chlorosilylene   
801 HSiBr monobromosilylene   
802 CHBr bromomethylene 1A'Cs
803 CHBr bromomethylene 3A"Cs
804 HOF Hypofluorous acid 1A'Cs
805 DOCl Hypochlorous acid-d 1A'Cs
806 HOCl hypochlorous acid 1A'Cs
807 HOCl+ hypochlorous acid cation   
808 HOBr Hypobromous acid 1A'Cs
809 HOBr+ Hypobromous acid cation 2A"Cs
810 F2H+ Fluorine, protonated 1A'Cs
811 FHF- Hydrogen difluoride anion 1ΣgD∞h
812 ClFH+ Chlorine fluoride, F-protonated   
813 FClH+ Chlorine fluoride, Cl-protonated   
814 Cl2H+ Chlorine, protonated 1A'Cs
815 CH2Br bromomethyl radical   
816 CH2F fluoromethyl radical 2ACs
817 CH2F+ fluoromethyl cation   
818 CH2Cl+ chloromethyl cation   
819 CH2Cl chloromethyl radical 2A'Cs
820 CH2Cl chloromethyl radical 2B1C2v
821 NH2F monofluoroamine 1A'Cs
822 NH2Cl chloramine 1A'Cs
823 CH3F+ methyl fluoride cation   
824 CD3F methylfluoride-d3 1A1C3v
825 CH3F Methyl fluoride 1A1C3v
826 CD3Cl methyl chloride d3 1A1C3v
827 CH3Cl Methyl chloride 1A1C3v
828 CH3Cl+ Methyl chloride cation   
829 SiH3F monofluorosilane 1A1C3v
830 SiH3Cl chlorosilane 1A1C1
831 CH3Br methyl bromide 1A1C3v
832 GeH3F monofluorogermane   
833 GeH3Cl monochlorogermane   
834 NH3Cl+ protonated monochloroammonia   
835 CH3ClH+ methyl chloride, protonated   
836 NH4Cl Ammonium chloride   
837 LiNe+ Lithium Neon cation   
838 Ne2 Neon diatomic 1ΣgD∞h
839 Ne2+ Neon diatomic cation 2ΣuD∞h
840 Ar2 Argon diatomic 1SgD∞h
841 Ar2+ Argon diatomic cation 2ΣuD∞h
842 Li3 Lithium trimer 2B2C2v
843 Li3+ Lithium trimer cation 1A1'D3h
844 C3 carbon trimer 1ΣgD∞h
845 C3 carbon trimer 1A1C2v
846 C3+ carbon trimer cation 2ΣuD∞h
847 SiC2 Silicon dicarbide   
848 C3H3- Propargyl anion 1A'Cs
849 C3H3+ cyclopropenyl cation 1A1D3h
850 C3H3+ Propargyl cation 1A1C2v
851 C3H4 cyclopropene 1A1C2v
852 CH2CCH2 allene 1A1D2d
853 CH3CCH propyne 1A'C3v
854 C3H5 Allyl radical 2A2C2v
855 CH3CHCH 1-propenyl radical 2A'Cs
856 C3H6 Cyclopropane 1A1'D3h
857 CH2CHCH3 Propene 1A'Cs
858 C3H7 n-Propyl radical 2A"C1
859 C3H7+ cyclopropane, protonated   
860 CH3CHCH3 Isopropyl radical 2AC2
861 CH3CHCH3+ Isopropyl cation 1AC2
862 C3H8 Propane 1A1C2v
863 Si3H8 trisilane   
864 LiCN lithium cyanide 1ΣC*V LiCN
865 LiCN lithium cyanide 1A'Cs
866 LiCN lithium cyanide 1ΣC*V LiNC
867 NaCN Sodium Cyanide 1ΣC∞v
868 NaCN Sodium Cyanide 1ACs
869 NaCN Sodium Cyanide 1ΣC∞v
870 ZnCN Zinc monocyanide 2ΣC∞v
871 ZnNC Zinc isocyanide 2ΣC∞v
872 AlCN Aluminum monocyanide   
873 AlNC Aluminum isocyanide   
874 CN2 3H-Diazirin-3-ylidene 1A1C2v
875 CNN Diazocarbene   
876 NCN Cyanoimidogen 3ΣgD∞h
877 NCN Cyanoimidogen 1ΣgD∞h
878 N3 azide radical 2ΠgD∞h
879 N3+ azide cation 3ΣgD∞h
880 N3+ azide cation 3ΣC∞v
881 HCCN cyanomethylene 3ΣC∞v
882 HCCN cyanomethylene   
883 HN3 hydrogen azide 1A'Cs
884 HN3+ Hydrazoic acid cation   
885 HNCNH diiminomethane 1AC2
886 HNNNH+ 1,2-Triazadienium   
887 NH2NN+ hydrazoic acid, protonated   
888 CH3CN Acetonitrile 1A1C3v
889 CH3CN- acetonitrile anion 2EC3v
890 CH3CN+ Acetonitrile cation 2EC3v
891 HCNCH2+ 2H-Azirine cation   
892 HNCNH2+ diiminomethane, protonated 1A'Cs
893 NH2CNH+ cyanamide, cn protonated   
894 NH3CN+ cyanamide, amine protonated   
895 CH3CHN methylmethaniminyl radical 2A'Cs
896 CH2NCH3 N-methylmethanimine 1A'Cs
897 CH3CHNH ethanimine 1A'CS NH up
898 C2H6N+ aziridine, protonated 1A1C2v
899 CH3CH2NH2 Ethylamine   
900 Li2O dilithium oxide 1ΣgD∞h
901 Li2O+ dilithium oxide cation 2ΠD∞h
902 Li2S dilithium sulfide 1ΣGD∞h
903 Li2S dilithium sulfide 1A1C2v
904 Na2O disodium monoxide 1ΣgLinear
905 Na2O disodium monoxide 1A1C2v
906 Na2S Sodium sulfide   
907 Na2S Sodium sulfide   
908 LiO2 Lithium dioxide   
909 NaO2 Sodium superoxide   
910 CCO Dicarbon monoxide 3ΣC∞v
911 CCO Dicarbon monoxide 1ΠC∞v
912 CNO- fulminate 1ΣC∞v
913 NCO isocyanato radical 2ΠC∞v
914 NCO- cyanate 1ΣC∞v
915 SCN thiocyanato radical 2ΠC∞v
916 BO2- Boron dioxide anion 1ΣgD∞h
917 BO2+ Boron dioxide cation 3ΣgD∞h
918 N2O Nitrous oxide 1ΣC∞v
919 N2O- Nitrous oxide anion 2A'Cs
920 N2O+ Nitrous oxide cation 2ΠC∞v
921 NNS Nitrogen sulfide 1ΣC∞v
922 CO2 Carbon dioxide 1ΣgD∞h
923 CO2- Carbon dioxide anion 2A1C2v
924 CO2+ Carbon dioxide cation 2ΠgD∞h
925 CO2+ Carbon dioxide cation 2ΠC∞v
926 OCS Carbonyl sulfide 1ΣC∞v
927 OCS+ Carbonyl sulfide cation 2ΠC∞v
928 CS2 Carbon disulfide 1ΣgD∞h
929 CS2- Carbon disulfide anion 2A1C2v
930 CS2+ Carbon disulfide cation 2ΠD∞h
931 TiO2 Titanium dioxide 1A1C2v
932 GeO2 Germanium dioxide 1ΣgD∞h
933 OCSe Carbonyl selenide 1ΣC∞v
934 SCSe Carbon sulfide selenide   
935 GeS2 Germanium disulfide 1ΣGD∞h
936 NO2 Nitrogen dioxide 2A1C2v
937 NO2- Nitrogen dioxide anion 1A1C2v
938 NO2+ Nitrogen dioxide cation 1ΣGD∞h
939 NSO sulfinyl amidogen   
940 PO2- Phosphorus dioxide anion 1A1C2v
941 PO2+ Phosphorus dioxide cation 1ΣGD∞h
942 SNO Nitrogen oxide sulfide   
943 O3 Ozone 1A1Cs
944 O3- Ozone anion 2B1C2v
945 O3+ Ozone cation 2A1C2v
946 SO2 Sulfur dioxide 1A1C2v
947 SO2- Sulfur dioxide anion 2B1C2v
948 SO2+ Sulfur dioxide cation 2A1C2v
949 SSO Disulfur monoxide 1A'Cs
950 S3 Sulfur trimer 1A1C2v
951 S3 Sulfur trimer   
952 S3+ Sulfur trimer cation 2B2C2v
953 SeO2 Selenium dioxide 1A1C2v
954 SeO2+ Selenium dioxide cation 2A1C2v
955 HCCO ketenyl radical 2ΠC∞v
956 HCCO ketenyl radical 2A"Cs
957 HCNO fulminic acid 1ΣC∞v
958 HCOO formate neutral radical 2A'Cs
959 HOCO Hydrocarboxyl radical 1A'cis
960 HOCO Hydrocarboxyl radical 1A'trans
961 HOCO+ Hydrocarboxyl cation 1A'Cs
962 HNO2+ nitrous acid cation 2A'Cs
963 O3H+ protonated ozone 1A'Cs
964 O3H+ protonated ozone   
965 C2H2O Oxirene 1A1C2v
966 CH2CO Ketene 1A1C2v
967 CH2CO+ Ketene cation 2B1C2v
968 CH2CS Thioketene   
969 Be(OH)2 Beryllium hydroxide   
970 Mg(OH)2 Magnesium dihydroxide 1AC2
971 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
972 NH2NO Nitrosamide 1AC1
973 H2COO Dioxymethyl radical 2A'Cs
974 H2COO+ dioxymethyl cation 2A'Cs
975 HCOOH Formic acid 1A'Cs
976 HCOOH Formic acid   
977 H2O3 Hydrogen trioxide 1AC2
978 CH2BOH hydroxy(methylene)borane 1A'Cs
979 BH3CO Borane carbonyl 1A1C3v
980 CH3BO Borane, methyloxo- 1A1C3v
981 CH2CHO Vinyloxy radical 2A"Cs
982 CH2COH+ ketene, protonated   
983 CH3CO+ acetyl cation 1A1C3v
984 CH2NOH formaldoxime 1A'Cs
985 CH3NO nitrosomethane 1A'Cs
986 CHONH2 formamide 1A'Planar
987 CHONH2 formamide 1ANon-Planar
988 CNOH3 1,2-oxaziridine 1AC1
989 HOCHNH hydroxymethylimine 1A'CS H all up
990 HOCHNH hydroxymethylimine 1A'CS OH down
991 NHCHSH Methanimidothioic acid   
992 CH3OO+ methylperoxy cation 1A'Cs
993 C2H4O Ethylene oxide 1A1C2v
994 C2H4O+ ethylene oxide cation   
995 CH3CHO Acetaldehyde 1A'Cs
996 CH3CHO+ acetaldehyde cation   
997 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
998 C2H4S Thiirane 1A1C2v
999 CH2CHSH Ethenethiol   
1000 H2CONH2+ protonated formamide 1A'Cs
1001 NH2CHOH+ Formamide, O-protonated   
1002 CH3SSH Hydrogen methyl disulfide   
1003 HSCH2SH Methanedithiol   
1004 C2H4OH+ ethylene oxide, protonated 1A'Cs
1005 CH3CH2O Ethoxy radical 2A'Cs
1006 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1007 CH3CH2OH Ethanol 1A'Cs
1008 CH3OCH3 Dimethyl ether 1A1C2v
1009 CH3CH2SH ethanethiol 1A'Cs
1010 CH3CH2SH ethanethiol 1AC1
1011 CH3SCH3 Dimethyl sulfide 1A1C2v
1012 CH3SCH3+ dimethyl sulfide cation   
1013 CNF iso cyanogen fluoride 1ΣC∞v
1014 BrCN Cyanogen bromide 1ΣC∞v
1015 FBO Boron monofluoride monoxide   
1016 BeF2 Beryllium fluoride 1ΣgD∞h
1017 MgF2 Magnesium fluoride 1ΣgD∞h
1018 BeCl2 Beryllium chloride 1ΣgD∞h
1019 BeBr2 Beryllium bromide   
1020 FCO Carbonyl fluoride 2A'Cs
1021 FCO+ Carbonyl fluoride cation 1ΣC∞v
1022 ClCO carbonyl monochloride 2A'Cs
1023 BF2 Boron difluoride radical 2A1C2v
1024 FNO Nitrosyl fluoride 1A'Cs
1025 ClNO Nitrosyl chloride 1A'Cs
1026 FNS Thionitrosyl fluoride 1A'Cs
1027 FSN Thiazyl fluoride 1A'Cs
1028 OPCl Phosphorus oxychloride   
1029 BrNO Nitrosyl bromide 1A'Cs
1030 CF2 Difluoromethylene 1A1D∞h
1031 CF2- Difluoromethylene anion 2B1C2v
1032 CF2+ Difluoromethylene cation 2A1C2v
1033 CFCl chlorofluoromethylene 1A'Cs
1034 SiF2 Silicon difluoride 1A1C2v
1035 SiF2 Silicon difluoride 3B1C2v
1036 CCl2- dichloromethylene anion 2B1C2v
1037 CCl2+ dichloromethylene cation 2A1C2v
1038 GeF2 Germanium difluoride 1A1C2v
1039 GeCl2 Germanium dichloride 1A1C2v
1040 FOO+ Fluorine dioxide cation   
1041 ClOO+ chloroperoxy cation 1A'Cs
1042 OClO Chlorine dioxide 2B1D∞h
1043 OClO- Chlorine dioxide anion 1A'Cs
1044 OClO+ Chlorine dioxide cation 1A1C2v
1045 ClSO Sulfur chloride oxide 2A"Cs
1046 BrOO Bromine dioxide   
1047 OBrO Bromine dioxide radical 2B1C2v
1048 NF2+ Difluoroamino cation 1A1C2v
1049 PF2 Phosphorus difluoride   
1050 PF2+ Phosphorus difluoride cation   
1051 FClO chlorosyl fluoride 1A'Cs
1052 ClOF Chlorine hypofluorite 1A'Cs
1053 SF2 sulfur difluoride 1A1C2v
1054 SF2- sulfur difluoride anion 2A'Cs
1055 SF2- sulfur difluoride anion 2ΠD∞h
1056 SF2+ sulfur difluoride cation 2B1C2v
1057 SCl2 Sulfur dichloride 1A1C2v
1058 SeF2 Selenium difluoride   
1059 BrOCl Bromine hypochlorite 1A'Cs
1060 SeCl2 Selenium Dichloride   
1061 SBr2 Sulfur dibromide   
1062 SeBr2 Selenium dibromide   
1063 BrOBr Bromine oxide 1A1C2v
1064 Br3- tribromide anion   
1065 SFCl Sulfur chloride fluoride   
1066 HCCF Fluoroacetylene 1ΣC∞v
1067 HCCF+ fluoroacetylene cation 2ΠC∞v
1068 HFCO+ formyl fluoride cation 2A'Cs
1069 COHCl Formyl chloride 1A'Cs
1070 COHBr Formyl bromide 1A'Cs
1071 CHF2 difluoromethyl radical 2ACs
1072 CHF2+ difluoromethyl cation   
1073 CHFCl Chlorofluoromethyl radical   
1074 CHFCl+ Chlorofluoromethyl cation   
1075 CHCl2+ dichloromethyl cation   
1076 HOClO Chlorous acid 1AC1
1077 NHF2 difluoramine   
1078 NHCl2 dichloroamine   
1079 CH2F2 Methane, difluoro- 1A1C2v
1080 SiH2F2 difluorosilane   
1081 CH2Cl2 Methylene chloride 1A1C2v
1082 CH2BrCl Methane, bromochloro- 1A'Cs
1083 CH2Br2 dibromomethane 1A1C2v
1084 SiH2Cl2 dichlorosilane 1A1C2v
1085 CH3MgBr Methyl Magnesium Bromide   
1086 CH2CHF Ethene, fluoro- 1A'Cs
1087 CH2FOH fluoromethanol   
1088 C2H5Br Ethyl bromide 1A'Cs
1089 KrF2 Krypton difluoride 1ΣGD∞h
1090 B4H10 Tetraborane(10) 1A1C2v
1091 C4 Carbon tetramer 3ΣgD∞h
1092 C4 Carbon tetramer   
1093 C4+ Carbon tetramer cation 2ΠgD∞h
1094 C4H2+ diacetlyene cation 2ΠgD∞h
1095 C4H4 cyclobutadiene 1AgD2h
1096 C4H4 Tetrahedrane   
1097 C4H6 1-Methylcyclopropene 1AC1
1098 CH2CHCH2CH3 1-Butene 1AC1
1099 CH3CH2CH2CH3 Butane 1AgAnti
1100 CH3CH2CH2CH3 Butane 1AGauche
1101 Li3N trilithium nitride 1A'D3h
1102 C2N2 Cyanogen 1ΣgD∞h
1103 C2N2+ Cyanogen cation 2ΠgD∞h
1104 As4 Arsenic tetramer 1A1Td
1105 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1106 H2CNCN cyanamide, methylene   
1107 HNCCNH Ethenediimine   
1108 C3H3N+ acrylonitrile cation 2A"Cs
1109 C2H5CN ethyl cyanide 1A'Cs
1110 CH5N3 Guanidine 1AC1
1111 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1112 CH7N3 triaminomethane   
1113 CH3NHNHCH3 dimethyl hydrazine 1AC2
1114 N(SiH3)3 trisilylamine   
1115 As(CH3)3 trimethyl arsine 1A1C3v
1116 C3O Tricarbon monoxide 1ΣC∞v
1117 ONNO NO dimer 1Agtrans C2H
1118 ONNO NO dimer 1A1cis C2V
1119 S2N2 Disulfur dinitride 1AGD2h
1120 NO3- nitrate anion 1A1'D3h
1121 NO3+ nitrogen trioxide cation 1A1C2v
1122 NO3+ nitrogen trioxide cation 1A1'D3h
1123 SO3 Sulfur trioxide 1A1'D3h
1124 SO3- Sulfur trioxide anion 2A1pyramidal
1125 SO3- Sulfur trioxide anion 2A2"planar
1126 SO3-- Sulfate dianion   
1127 SO3+ Sulfur trioxide cation 2A2'D3h
1128 S4 Sulfur tetramer   
1129 S4 Sulfur tetramer   
1130 S4 Sulfur tetramer   
1131 HNO3 Nitric acid 1A'Cs
1132 C3H2O Propadienal   
1133 C3H2O Propadienal   
1134 C2H2O2 Ethanedial 1AgC2h
1135 C2H3NO Nitrosoethylene   
1136 CH3NCO methylisocyante   
1137 CH3NO2 Methane, nitro- 1A'Cs
1138 H3BO3 Boric acid 1A'C3h
1139 H3AlO3 Aluminum hydroxide   
1140 CH2CHCHO Acrolein 1A'Cs
1141 CH2CHCHO Acrolein   
1142 NH2CONH2 Urea 1A1C2v
1143 CH3COCH2 Acetonyl radical 2A"Cs
1144 CH3CH2CHO Propanal 1A'Cs
1145 CH3COCH3 Acetone 1A1C2v
1146 CH3SOCH3 Dimethyl sulfoxide 1A'Cs
1147 C3H7OH 1-Propanol   
1148 Li2F2 Lithium fluoride dimer   
1149 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1150 BrONO Bromine nitrite 1A'CS trans
1151 CF2O Carbonic difluoride 1A1C2v
1152 CF2O+ Carbonic difluoride cation   
1153 COFCl Carbonic chloride fluoride 1A'Cs
1154 Cl2CS Thiophosgene 1A1C2v
1155 COBr2 Carbonic dibromide 1A1C2v
1156 BF3 Borane, trifluoro- 1A'D3h
1157 BF3- Borane, trifluoro- anion 2A1D3h
1158 BF3- Borane, trifluoro- anion 2A1C3v
1159 BF3+ boron trifluoride cation 2A2'D3h
1160 BF3+ boron trifluoride cation   
1161 AlF3 Aluminum trifluoride 1A1'D3h
1162 BCl3 Borane, trichloro- 1A1'D3h
1163 BCl3+ Boron Trichloride cation   
1164 GaF3 Gallium trifluoride 1A1'D3h
1165 GaCl3 Gallium trichloride 1A1'D3h
1166 CF3- Trifluoromethyl anion 1A1C3v
1167 CF3+ Trifluoromethyl cation 1A1'D3h
1168 CF2Cl difluorochloromethyl radical   
1169 SiF3+ Silicon trifluoride cation 1A1'D3h
1170 CFCl2 dichlorofluoromethyl radical   
1171 CCl3- Trichloromethyl anion 1A1C3v
1172 CCl3+ Trichloromethyl cation 1A1'D3h
1173 SiCl3 trichlorosilyl radical 2A1C3v
1174 SiCl3+ trichlorosilyl cation 1A1'D3h
1175 FOOF Perfluoroperoxide 1AC2
1176 ClO2F Chloryl fluoride 1A'Cs
1177 FSSF Difluorodisulfane 1AC2
1178 S2F2 Thio-thionyl fluoride 1A'Cs
1179 SSCl2 Thiothionyl chloride   
1180 NF3 Nitrogen trifluoride 1A1C3v
1181 NF3- Nitrogen trifluoride anion 2A1C3v
1182 NF3- Nitrogen trifluoride anion 2ACs
1183 NF3+ Nitrogen trifluoride cation 2A1C3v
1184 NCl3 nitrogen trichloride 1A1C3v
1185 NBr3 Nitrogen Tribromide 1A1C3v
1186 PBr3 Phosphorus tribromide 1A1C3v
1187 SF3 Sulfur trifluoride 2A'Cs
1188 HClO3 Chloric Acid 1A'Cs
1189 HClO3 Chloric Acid 1AC1
1190 CHF3 Methane, trifluoro- 1A1C3v
1191 SiHF3 trifluorosilane   
1192 CHCl3 Chloroform 1A1C3v
1193 CHBrF2 Methane, bromodifluoro- 1A'Cs
1194 CHFClBr fluorochlorobromomethane 1AC1
1195 CHBrCl2 Methane, bromodichloro- 1A'Cs
1196 CHClBr2 Methane, dibromochloro- 1A'Cs
1197 AsF3H+ Arsenic trifluoride, protonated   
1198 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1199 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1200 C2H4F2 1,2-difluoroethane 1AgC2H anti
1201 C2H4F2 1,2-difluoroethane 1AC2 gauche
1202 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1203 CH2CHCH2F Allyl Fluoride   
1204 CH2CHCH2F Allyl Fluoride   
1205 CH3CHCHF trans-1-Fluoro-1-propene   
1206 CH2FCH2OH 2-fluoroethanol   
1207 CH3CHFCH3 2-Fluoropropane 1A'Cs
1208 CH2ClCH2CH3 Propane, 1-chloro- 1A'anti
1209 CH2ClCH2CH3 Propane, 1-chloro- 1Agauche
1210 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1211 B5H9 pentaborane9   
1212 C5H4 pentatetraene   
1213 C5H8 Bicyclo[1.1.1]pentane   
1214 C3H4N2 4H-Imidazole 1A'Cs
1215 C3O2 Carbon suboxide 1ΣGD∞h
1216 C3O2+ Carbon suboxide cation 2ΠUD∞h
1217 B2O3 diboron trioxide   
1218 B2O3 diboron trioxide   
1219 C3H2O2 Propiolic acid 1A'Cs
1220 C3H3NO Isoxazole 1A'Cs
1221 C4H4O Furan 1A1C2
1222 C2H4O3 1,2,3-trioxolane 1A'Cs
1223 CH2CHSCHCH2 Divinyl sulfide   
1224 C3H7NO dimethylformamide 1A'Cs
1225 C4H10O Ethoxy ethane 1A1C2v
1226 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1227 CF2Cl2 difluorodichloromethane 1A1C2v
1228 CF3Br Bromotrifluoromethane 1A1C3v
1229 GeF4 Germanium tetrafluoride 1A1Td
1230 CCl4 Carbon tetrachloride 1A1Td
1231 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1232 SF4 Sulfur tetrafluoride 1A1C2v
1233 C2HF3+ Trifluoroethylene cation 2A"Cs
1234 CH2ClCCCl 1,3-dichloropropyne   
1235 CHCl2CCH 3,3-dichloropropyne   
1236 C2H2N2O Furazan   
1237 C6H4 Benzyne 1A1C2v
1238 C6H5- phenyl anion 1A1C2v
1239 C6H6 Benzene 1A1gD6h
1240 C6H12 (1r,3r)-1,3-dimethylcyclobutane 1A'Cs
1241 C2H2N4 sym-tetrazine 1AgD2h
1242 B3N3H6 borazine 1A1'D3h
1243 C2O4-- oxalate anion 1A1D2d
1244 N2O4 Dinitrogen tetroxide 1AgD2d
1245 C3H2O3 vinylene carbonate   
1246 C2H4O4 Formic acid dimer 1AGC2h
1247 C5H6O 2H-Pyran   
1248 C4H6O2 γ–Butyrolactone 1AC1
1249 C3H6O3 1,3,5-Trioxane 1A1C1
1250 C4H8O2 1,3-Dioxane 1A'Cs
1251 C4H8O2 Ethyl acetate 1A'Cs
1252 CF3OF Trifluoromethylhypofluorite 1A'Cs
1253 PF5 Phosphorus pentafluoride 1A1'D3h
1254 SF5 Sulfur pentafluoride 2A1C4v
1255 ClF5 chlorinepentafluoride 1A1C4v
1256 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1257 C7H7 cycloheptatrienyl radical 2A2C2v
1258 C6H13N cyclohexanamine 1AC1
1259 C5H4O2 4-Cyclopentene-1,3-dione 1A1C2v
1260 C5H4O2 furfural 1A'OCCO cis
1261 C5H4O2 furfural 1A'OCCO trans
1262 C6H12O Oxepane   
1263 SF6 Sulfur Hexafluoride 1A1GOh
1264 C8H8 cubane 1A1GOh
1265 C8H14 Bicyclo[2.2.2]octane 1A1D3
1266 C6H12N2 Triethylenediamine 1A1D3
1267 C6H5CHO benzaldehyde 1A'Cs
1268 C6H12O2 Methyl pivalate 1AC1
1269 C6H12O2 Hexanoic acid 1A1Cs
1270 C6H4F2 orthodifluorobenzene 1A1C2v
1271 C6H4F2 1,4-difluorobenzene 1AgD2h
1272 B12H12-- Dodecahydrododecaborate(2-)   
1273 C13H10 Fluorene   
1274 C24H12 Coronene 1A1GD6h

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 HeH Helium hydride heh  
5 K Potassium atom k  
6 K- Potassium atom anion k-  
7 K+ Potassium atom cation k+  
8 Cu Copper atom cu  
9 Cu- Copper atom anion cu-  
10 Cu+ Copper atom cation cu+  
11 KH Potassium hydride kh  
12 KH+ Potassium hydrogen cation kh+  
13 CuH Copper monohydride cuh  
14 Ca Calcium atom ca  
15 Ca- Calcium atom anion ca-  
16 Ca+ Calcium atom cation ca+  
17 Zn Zinc atom zn  
18 Zn- Zinc atom anion zn-  
19 Zn+ Zinc atom cation zn+  
20 ZnH Zinc monohydride znh  
21 CaH2 Calcium Hydride cah2  
22 ZnH2 Zinc hydride znh2  
23 ScH+ Scandium monohydride cation sch+  
24 AlH4- Aluminum tetrahydride anion alh4-  
25 Ti Titanium atom ti  
26 Ti- Titanium atom anion ti-  
27 Ti+ Titanium atom cation ti+  
28 Sn Tin atom sn  
29 Sn+ Tin cation sn+  
30 SnH4 Stannane snh4  
31 Sb Antimony atom sb  
32 SbH Antimony monohydride sbh  
33 SbH3 Stibine sbh3  
34 Cr Chromium atom cr  
35 Te Tellurium atom te  
36 Te+ Tellurium atom cation te+  
37 TeH Telluryl radical teh  
38 H2Te Hydrogen Telluride h2te  
39 Mn Manganese atom mn  
40 I Iodine atom iodine  
41 I- Iodine atom anion iodine-  
42 I+ Iodine atom cation iodine+  
43 HI Hydrogen iodide hi  
44 HI+ Hydrogen iodide cation hi+  
45 H2F+ dihydrogen fluoride cation h2f+  
46 H2I+ Iodonium h2i+  
47 Fe Iron atom fe  
48 Xe Xenon atom xe  
49 XeH+ Xenon, protonated xeh+  
50 Co Cobalt atom cobalt  
51 Ni Nickel atom ni  
52 LiK Lithium Potassium lik  
53 NaK Sodium Potassium nak  
54 NaK+ Sodium Potassium diatomic cation nak+  
55 K2 Potassium diatomic k2  
56 Cu2 Copper diatomic cu2  
57 Al2- aluminum diatomic anion al2-  
58 Al2+ aluminum diatomic cation al2+  
59 ZnCH2 Zinc methylene znch2  
60 CuCH3 monomethyl copper cuch3  
61 ZnCH3 Zinc monomethyl znch3  
62 CP- carbon monophosphide anion cp-  
63 CP+ carbon monophosphide cation cp+  
64 TiN Titanium mononitride tin  
65 SbN Antimony nitride sbn  
66 As2 Arsenic diatomic as2  
67 NNH Dinitrogen monohydride nnh  
68 KO Potassium monoxide ko  
69 KO+ Potassium monoxide cation ko+  
70 CuO Copper Monoxide cuo  
71 CaS Calcium sulfide cas  
72 ZnO zinc monoxide zno  
73 BeS+ Beryllium monosulfide cation bes+  
74 CS+ carbon monosulfide cation cs+  
75 CSe+ Carbon monoselenide cation cse+  
76 AsO Arsenic monoxide aso  
77 SeS Selenium monosulfide ses  
78 TeO Tellurium monoxide teo  
79 Te2 Tellurium diatomic te2  
80 KOH Potassium hydroxide koh  
81 CaOH Calcium monohydroxide caoh  
82 HCS Thioformyl radical hcs  
83 NH3S sulfidoazane nh3s  
84 H3O2+ hydrogen peroxide, protonated h3o2+  
85 CH3SH2+ protonated methylsulfide ch3sh2+  
86 KF Potassium Fluoride kf  
87 KCl Potassium Chloride kcl  
88 CuF Copper monofluoride cuf  
89 LiBr- lithium bromide anion libr-  
90 LiBr+ lithium bromide cation libr+  
91 CuCl Copper monochloride cucl  
92 NaBr- sodium bromide anion nabr-  
93 NaBr+ sodium bromide cation nabr+  
94 KBr Potassium Bromide kbr  
95 LiI Lithium Iodide lii  
96 NaI Sodium Iodide nai  
97 KI Potassium Iodide ki  
98 CaF Calcium monofluoride caf  
99 CaCl calcium monochloride cacl  
100 TiCl Titanium Monochloride ticl  
101 ZnF- Zinc monofluoride anion znf-  
102 ZnF+ Zinc monofluoride cation znf+  
103 ZnCl Zinc monochloride zncl  
104 AlCl- aluminum monochloride anion alcl-  
105 AlCl+ aluminum monochloride cation alcl+  
106 AlI Aluminum monoiodide ali  
107 CF- carbon monofluoride anion cf-  
108 CCl- carbon monochloride anion ccl-  
109 SbF Antimony monofluoride sbf  
110 SbCl Antimony monochloride sbcl  
111 ClO- chlorine monoxide anion clo-  
112 IO Iodine monoxide io  
113 ClF- clorine monofluoride anion clf-  
114 BrF- bromine fluoride anion brf-  
115 BrF+ bromine fluoride cation brf+  
116 BrCl- bromine chloride anion brcl-  
117 BrCl+ bromine chloride cation brcl+  
118 IF Iodine monofluoride if  
119 ICl Iodine monochloride icl  
120 IBr Iodine monobromide ibr  
121 I2 Iodine diatomic i2  
122 I2+ Iodine diatomic cation i2+  
123 HOI Hypoiodous acid hoi  
124 FHF Hydrogen difluoride fhf  
125 H2F2 Hydrogen fluoride dimer h2f2  
126 SiH3Br bromosilane sih3br  
127 CH3I methyl iodide ch3i  
128 SiH3I Silyl Iodide sih3i  
129 C3H3 cyclopropenyl radical cpr  
130 C3H3 Propargyl radical propargyl  
131 C3H5+ Allyl cation allyl+  
132 Zn(CH3)2 dimethyl zinc dmz  
133 SiH2(CH3)2 dimethylsilane dms  
134 KCN Potassium cyanide kcn  
135 CuCN Copper cyanide cucn  
136 N3- azide anion n3-  
137 HCNN diazomethyl radical hcnn  
138 CH2N2 diazirine ch2n2  
139 CH2NN diazomethane ch2nn  
140 NH2CN cyanamide cyanamide  
141 CH3NC methyl isocyanide ch3nc  
142 CHNCH2 2H-Azirine c157164  
143 CHNHCH 1H-Azirine chnhch  
144 H2CCNH Ethenimine ch2cnh  
145 H2CNCH methyleneaminomethylene ch2nch  
146 HCCNH2 Ethynamine hccnh2  
147 NCNH3+ Cyanamide, protonated ncnh3+  
148 CH2CHNH vinylazine ch2chnh  
149 NHCHNH2 aminomethanimine cn2h4  
150 C2H5N Aziridine c2h5n  
151 CH2CHNH2 aminoethene aminoethene  
152 NH2BHNH2 diaminoborane nh2bhnh2  
153 C2H5NH+ Protonated Aziridine c2h5nh+  
154 NH2CH2NH2 diaminomethane nh2ch2nh2  
155 CH3NHCH3 Dimethylamine ch3nhch3  
156 CH3PHCH3 dimethylphosphine ch3phch3  
157 NH2CH2NH3+ diaminoethane, protonated pdam  
158 (CH3)2NH2+ dimethylammonium cation dmam  
159 CH3CH2NH3+ ethylamine, protonated pea  
160 SCN- thiocyanide anion scn-  
161 BO2 Boron dioxide bo2  
162 PPO Phosphorus oxide phosphide ppo  
163 SiO2 silicon dioxide sio2  
164 SiS2 Silicon disulfide sis2  
165 CSe2 Carbon diselenide cse2  
166 SCTe Carbon sulfide Telluride scte  
167 PO2 Phosphorus dioxide po2  
168 AsO2 Aresenic dioxide aso2  
169 S3- Sulfur trimer anion s3-  
170 TeO2 Tellurium Dioxide teo2  
171 CS2H+ Carbon disulfide, protonated cs2h+  
172 HNCO Isocyanic acid hnco  
173 HOCN cyanic acid hocn  
174 HNCS Isothiocyanic acid hncs  
175 HSCN thiocyanic acid hscn  
176 HCO2- formate anion hco2-  
177 HNNO nitrosoazane hnno  
178 HNNO+ Nitrous oxide, N-protonated hnno+  
179 NNOH+ Nitrous Oxide, O-protonated nnoh+  
180 HNO2 Nitrous acid hno2  
181 SO2H+ protonated sulfur dioxide so2h+  
182 HCCOH ethynol hccoh  
183 CH2O2 Dioxirane diox  
184 HSSSH trisulfane hsssh  
185 NaOCH3 Sodium methoxide naoch3  
186 CH3CO Acetyl radical ch3co  
187 CH3CO- Acetyl anion ch3co-  
188 CHSNH2 thioformamide chsnh2  
189 CH2OOH CH2OOH radical ch2ooh  
190 CH3OO methylperoxy radical ch3oo  
191 CH3OO- methylperoxy anion ch3oo-  
192 CH2CHOH ethenol ch2choh  
193 CH3CHS Thioacetaldehyde ch3chs  
194 NH3CHO+ Formamide, N-Protonated nh3cho+  
195 CH2(OH)2 methanediol ch2o2h2  
196 CH3OOH Methyl peroxide ch3ooh  
197 H2OH2CO water formaldehyde dimer h2oh2co  
198 CH2CH2OH 2-hydroxy ethyl radical ch2ch2oh  
199 CH3CHOH+ acetaldehyde, protonated ch3choh+  
200 CH3OCH2 methoxymethyl radical ch3och2  
201 NH2CH2OH aminomethanol nh2ch2oh  
202 CH3SeCH3 dimethylselenide dmse  
203 CH3OHH2O methanol water dimer ch3ohh2o  
204 H2OCH3OH water methanol dimer h2och3oh  
205 CuF2 Copper difluoride cuf2  
206 ZnF2 Zinc difluoride znf2  
207 FCN Cyanogen fluoride fcn  
208 ClCN chlorocyanogen clcn  
209 ICN Cyanogen iodide icn  
210 MgCl2 Magnesium dichloride mgcl2  
211 CaCl2 Calcium Chloride cacl2  
212 ZnCl2 Zinc dichloride zncl2  
213 CaBr2 Calcium dibromide cabr2  
214 CaF2 Calcium difluoride caf2  
215 INO Nitrosyl iodide ino  
216 SiF2+ Silicon difluoride cation sif2+  
217 CCl2 dichloromethylene ccl2  
218 SiCl2 Dichlorosilylene sicl2  
219 CBr2 dibromomethylene cbr2  
220 FOO Dioxygen monofluoride radical foo  
221 ClOO chloroperoxy radical cloo  
222 ClS2 Sulfur chloride cls2  
223 NF2 Difluoroamino radical nf2  
224 F2O Difluorine monoxide f2o  
225 Cl2O Dichlorine monoxide cl2o  
226 F3- trifluoride anion f3-  
227 Cl3- trichloride anion cl3-  
228 I3- triiodide i3-  
229 HCCCl Chloroacetylene hcccl  
230 HCCBr bromoacetylene hccbr  
231 HFCO formyl fluoride hfco  
232 BHF2 Difluoroborane bhf2  
233 BHCl2 Borane, dichloro- bhcl2  
234 CHCl2 dichloromethyl radical chcl2  
235 CHBr2 dibromomethyl radical chbr2  
236 CH2FCl fluorochloromethane ch2fcl  
237 CH2BrF Methane, bromofluoro- ch2fbr  
238 CH2FI fluoroiodomethane ch2fi  
239 CH2ClI chloroiodomethane ch2cli  
240 CH2BrI bromoiodomethane ch2bri  
241 CH2I2 Diiodomethane ch2i2  
242 CH2CHF+ fluoroethene cation ch2chf+  
243 C2H3Cl Ethene, chloro- ch2chcl  
244 C2H3Br vinyl bromide c2h3br  
245 C2H3I Vinyl iodide c2h3i  
246 CH3OCl methyl hypochlorite ch3ocl  
247 CH2CH2Cl 2-chloroethyl radical ch2ch2cl  
248 CHClCH3 1-chloroethyl radical chclch3  
249 C2H5F fluoroethane c2h5f  
250 CH3CH2Cl Ethyl chloride c2h5cl  
251 CH3SiFH2 fluoromethylsilane ch3sifh2  
252 C2H5I Ethyl iodide c2h5i  
253 XeF2 Xenon difluoride xef2  
254 C4H2 Diacetylene c4h2  
255 C2H3CCH 1-Buten-3-yne c2h3cch  
256 H2CCCCH2 Butatriene h2cccch2  
257 C4H6 Cyclobutene c822355  
258 C4H6 Methylenecyclopropane c6142730  
259 CH2CCHCH3 1,2-Butadiene butad12  
260 CH2CHCHCH2 1,3-Butadiene c106990  
261 CH3CCCH3 2-Butyne c503173  
262 CHCCH2CH3 1-Butyne c107006  
263 CH3CHCHCH2 methylallyl radical c4h7  
264 C4H8 methylcyclopropane mcp  
265 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
266 CH3CHCHCH3 2-Butene, (E)- bute2e  
267 CH3CHCHCH3 2-Butene, (Z)- bute2z  
268 B(CH3)3 trimethylborane bme3  
269 Al(CH3)3 trimethyl aluminum tma  
270 C(CH3)3 Tert-butyl radical tbutyl  
271 CH2CH(CH3)2 Isobutyl radical isobutyl  
272 CH3CHCH2CH3 2-Butyl radical butyl2  
273 CH3CH(CH3)CH3 Isobutane isobutane  
274 SiH(CH3)3 trimethylsilane trimsi  
275 P4 Phosphorus tetramer p4  
276 HCCCN Cyanoacetylene hcccn  
277 C3H3N acrylonitrile ch2chcn  
278 CH3N3 methyl azide ch3n3  
279 NH2CCNH2 Diaminoacetylene daa  
280 NH2CH2CN Aminoacetonitrile aan  
281 CH3NHN2+ methyl azide, protonated ch3nhn2+  
282 CH3NNCH3 (Z)-1,2-Dimethyldiazene dmdiazz  
283 H2NCHCHNH2 diaminoethylene dae  
284 CH6N3+ guanidinium ch6n3+  
285 C3H7N Cyclopropylamine cpram  
286 C3H7N Azetidine azet  
287 C4H8 cyclobutane cbutane  
288 C2H8N2 Ethylenediamine ethdiam  
289 CH3CH(NH2)CH3 2-Propanamine pram2  
290 N(CH3)3 Trimethylamine trimeam  
291 NH2CH2CH2CH3 1-Propanamine pram1  
292 P(CH3)3 trimethylphosphine tmp  
293 (CH3)3NH+ protonated trimethyl amine ptma  
294 C3H7NH3+ n-propylamine, protonated c3h7nh2  
295 Li2O2 dilithium dioxide li2o2  
296 K2O2 dipotassium dioxide k2o2  
297 B2O2 Diboron dioxide b2o2  
298 CO3 Carbon trioxide co3  
299 CO3-- carbonate co3--  
300 CS3-- Carbonotrithioate cs3--  
301 NO3 Nitrogen trioxide no3  
302 SeO3 selenium trioxide seo3  
303 TeO3 Tellurium trioxide teo3  
304 HCO3- bicarbonate anion hco3-  
305 HSO3 Hydroxysulfonyl radical hso3  
306 NH2NO2 nitramide nh2no2  
307 C2H2CO cyclopropenone c2h2co  
308 HCCCHO 2-propynal hcccho  
309 C2H2O2+ Ethanedial cation c2h2o2+  
310 H2CO3 Carbonic acid h2co3  
311 H2CS3 thiocarbonic acid h2cs3  
312 H2NO3+ Nitric Acid, Protonated h2no3+  
313 H2SO3 Sulfurous acid h2so3  
314 HOCH2CN cyanomethanol hoch2cn  
315 CH3COO- acetate anion ch3coo-  
316 CH3ONO Methyl nitrite ch3ono  
317 NH2COOH Carbamic acid nh2cooh  
318 H3CO3+ carbonic acid, protonated h3co3+  
319 C3H4O 2-Propyn-1-ol c107197  
320 C3H4O allenol c9000071  
321 C3H4O Cyclopropanone cpone  
322 C3H4O Methylketene c6004440  
323 NH2CONH2+ Urea cation urea+  
324 NH2CSNH2 Thiourea thiourea  
325 C2H4O2 1,3-dioxetane c2h4o2  
326 CH3COOH Acetic acid ch3cooh  
327 CH3OCHO methyl formate ch3ocho  
328 CHOCH2OH hydroxy acetaldehyde haa  
329 NH2COOH2+ Carbamic acid, O-protonated nh2cooh2+  
330 NH3COOH+ protonated Carbamic acid nh3cooh+  
331 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
332 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
333 HCOOHH2O Formic acid water dimer hcoohh2o  
334 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
335 CH2C(OH)NH2 1-amino vinyl alchohol ava  
336 CH3C(OH)=NH Ethaninidic acid eia  
337 CH3CHNOH Acetaldoxime acetaldoxime  
338 CH3CONH2 Acetamide acetamide  
339 HCONHCH3 N-methylformamide nmfa  
340 CH3CSNH2 Ethanethioamide ch3csnh2  
341 CH5N2O+ urea, N-protonated ch4n2o+  
342 H2NCOHNH2+ urea, protonated ureah+  
343 C2H5OO ethylperoxy radical c2h5oo  
344 CH3NNCH3 (E)-1,2-Dimethyldiazene dmdiaze  
345 C3H5OH Cyclopropanol cproh  
346 C3H6O 2-Propen-1-ol c107186  
347 C3H6O Acetone enol enol  
348 C3H6O Oxetane oxetane  
349 C3H6O Propylene oxide prox  
350 CH3COCH3- acetone anion ch3coch3-  
351 C3H6S Thietane thietane  
352 C3H6S Thiirane, methyl- methiirane  
353 CH3CSCH3 Thioacetone ch3csch3  
354 C2H6O2 1,2-Ethanediol ethdiol  
355 CH3OOCH3 dimethylperoxide dmp  
356 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
357 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
358 CH3COHCH3+ acetone, protonated acetoneh+  
359 HOCH2CH2NH2 monoethanolamine mea  
360 CH3CHOHCH3 Isopropyl alcohol isoproh  
361 CH3OC2H5 Ethane, methoxy- etome  
362 C3H7SH 1-Propanethiol prsh  
363 CH3CHSHCH3 2-Propanethiol isoprsh  
364 CH3SCH2CH3 Ethane, (methylthio)- etsme  
365 H2OCH3OCH3 water dimethylether dimer h2och3och3  
366 Na2F2 Sodium Fluoride Dimer na2f2  
367 Na2Cl2 Disodium dichloride na2cl2  
368 C2F2 difluoroacetylene c2f2  
369 C2Cl2 dichloroacetylene c2cl2  
370 FNO2 Nitryl fluoride fno2  
371 FONO Nitrosyl hypofluorite fono  
372 ClNO2 Nitryl chloride clno2  
373 ClONO chlorine nitrite clono  
374 N2F2 (Z)-Difluorodiazene n2f2_z  
375 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
376 CCl2O Phosgene cl2co  
377 BClF2 Chlorodifluoroborane bclf2  
378 AlF2Cl Aluminum chloride difluoride alclf2  
379 ScF3 Scandium trifluoride ScF3  
380 AlFCl2 Aluminum dichloride fluoride alcl2f  
381 AlCl3 Aluminum trichloride alcl3  
382 BBr3 Boron tribromide bbr3  
383 AlBr3 Aluminum Bromide albr3  
384 ClO3 Chlorine trioxide clo3  
385 ClO3- chlorate anion clo3-  
386 BrO3- Bromate anion bro3-  
387 CF3 Trifluoromethyl radical cf3  
388 SiF3 Silicon trifluoride radical sif3  
389 CCl3 Trichloromethyl radical ccl3  
390 CBr3 tribromomethyl radical cbr3  
391 F2SO Thionyl Fluoride f2so  
392 ClOOCl Dichlorine dioxide cloocl  
393 SOCl2 thionyl chloride socl2  
394 SeOCl2 selenium oxychloride seocl2  
395 PF3 Phosphorus trifluoride pf3  
396 AsF3 Arsenic trifluoride asf3  
397 PCl3 Phosphorus trichloride pcl3  
398 SbF3 Antimony Trifluoride sbf3  
399 AsCl3 Arsenous trichloride ascl3  
400 SbCl3 Antimony Trichloride sbcl3  
401 AsBr3 Arsenic tribromide asbr3  
402 NI3 Nitrogen triiodide ni3  
403 PI3 Phosphorus triiodide pi3  
404 ClSSCl Disulfur dichloride s2cl2  
405 ClF3 Chlorine trifluoride clf3  
406 BrF3 Bromine trifluoride brf3  
407 IF3 iodone trifluoride if3  
408 CHF2Cl difluorochloromethane chf2cl  
409 CHFCl2 fluorodichloromethane chfcl2  
410 CDCl3 trichloromethane-d cdcl3  
411 SiHCl3 Trichlorosilane sihcl3  
412 CHF2I difluoroiodomethane chf2i  
413 CHBr2F dibromofluoromethane chbr2f  
414 CHFClI fluorochloroiodomethane chfcli  
415 CHCl2I dichloroiodomethane chcl2i  
416 CHBr3 bromoform chbr3  
417 CHI3 Iodoform chi3  
418 NF3H+ protonated nitrogen trifluoride nf3h+  
419 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
420 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
421 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
422 C2H2ClF 1-chloro-1-fluoroethylene c2h2clf  
423 CHFCHCl (E)-1-chloro-2-fluoroethene chfchcle  
424 CHFCHClz (Z)-1-Chloro-2-fluoroethene chfchclz  
425 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
426 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
427 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
428 C2H2Br2 1,1-dibromoethene c2h2br2  
429 CH2FCHO Fluoroacetaldehyde ch2fcho  
430 CH3COF Acetyl fluoride ch3cof  
431 CH2ClCHO chloroacetaldehyde ch2clcho  
432 CH3COCl Acetyl Chloride ch3cocl  
433 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- ch2fch2cl  
434 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
435 CH2ClCH2Cl Ethane, 1,2-dichloro- ch2clch2cl  
436 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
437 CH2BrCH2Cl 1-bromo-2-chloroethane ch2brch2cl  
438 CH2BrCH2Br Ethane, 1,2-dibromo- ch2brch2br  
439 CH2CFCH3 2-fluoropropene 2fpro  
440 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
441 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
442 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
443 CH2ClCH2OH 2-Chloroethanol ch2clch2oh  
444 CH2ClCH2OH2+ 2-chloroethanol, protonated ch2clch2oh2+  
445 CH2FCH2CH3 1-Fluoropropane prf1  
446 CH3CH2CH2Br n-propyl bromide prbr  
447 CH3CHBrCH3 i-propyl bromide iprbr  
448 C3H9O+ trimethyl oxonium cation c3h9o+  
449 C5H5 cyclopentadienyl radical c5h5  
450 C5H5- cylopentadienyl anion c5h5-  
451 C5H6 1,3-Cyclopentadiene c542927  
452 C5H6 1-Buten-3-yne, 2-methyl- c78808  
453 C5H6 3-Penten-1-yne, (E)- c2004695  
454 C5H6 3-Penten-1-yne, (Z)- c1574409  
455 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
456 C5H6 Cyclopropylacetylene c6746947  
457 C5H6 Propellane propellane  
458 C5H7 1,3-pentadienyl radical pdyl  
459 C5H7 cyclopentenyl radical cpyl  
460 C5H8 1,2-Butadiene, 3-methyl- c598254  
461 C5H8 1,2-Pentadiene c591957  
462 C5H8 1,3-Butadiene, 2-methyl- c78795  
463 C5H8 1,3-Pentadiene, (E)- c2004708  
464 C5H8 1,3-Pentadiene, (Z)- c1574410  
465 C5H8 1,4-Pentadiene c591935  
466 C5H8 1-pentyne a1pentyne  
467 C5H8 2,3-Pentadiene c591968  
468 C5H8 Cyclobutane, methylene- c1120565  
469 C5H8 Cyclopentene c142290  
470 C5H8 Ethenylcyclopropane c693867  
471 CH3CCCH2CH3 2-Pentyne 2pentyne  
472 C5H10 1-Butene, 2-methyl- c563462  
473 C5H10 2-Butene, 2-methyl- c513359  
474 C5H10 2-Pentene, (E)- c646048  
475 C5H10 2-Pentene, (Z)- c627203  
476 C5H10 Cyclopentane c287923  
477 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
478 CH2CHCH2CH2CH3 1-pentene pentene  
479 C5H11 2-Methylbut-2-yl radical c4348350  
480 C5H12 Butane, 2-methyl- buta2  
481 C5H12 Pentane pentane  
482 C5H12 Propane, 2,2-dimethyl- neopentane  
483 Si(CH3)4 tetramethylsilane tms  
484 N2O3 Dinitrogen trioxide n2o3  
485 C3H2N2 Malononitrile c3h2n2  
486 CH2N4 1H-Tetrazole 1htz  
487 C3H3N2 imidazolyl radical im  
488 C3H3N2- imidizolyl anion im-  
489 C2H3N3 1H-1,2,4-Triazole c288880  
490 C4H4N pyrrolide radical c4h4n  
491 C4H4N- pyrrolide anion c4h4n-  
492 C3H4N2 1H-Imidazole 1himidaz  
493 C3H4N2 1H-Pyrazole 1hpyraz  
494 C3H4N2 2H-Imidazole imid2h  
495 C4H5N (E)-2-Butenenitrile c627269  
496 C4H5N (Z)-2-Butenenitrile c1190767  
497 C4H5N 2H-pyrrole pyrrole2  
498 C4H5N 3H-pyrrole pyrrole3  
499 C4H5N Cyclopropanecarbonitrile c5500210  
500 C4H5N Pyrrole pyrrole  
501 CH2CHCH2CN Allylcyanide ch2chch2cn  
502 C4H6N+ pyrrole, alpha-protonated appyr  
503 C4H6N+ pyrrole, beta-protonated bppyr  
504 C4H6N+ pyrrole, protonated ppyr  
505 C3H6N2 3-Aminopropionitrile c151188  
506 CH3CH(CH3)CN Propanenitrile, 2-methyl- c4h7n  
507 CH3CH2CH2CN Butanenitrile c109740  
508 C5H8 Bicyclo[2.1.0]pentane c185944  
509 C5H8 Spiropentane c157404  
510 C4H9N Cyclobutylamine cbam  
511 C4H9N Pyrrolidine pyrrolidine  
512 C3H10N2 1,2-Diaminopropane diampr12  
513 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
514 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
515 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
516 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
517 NH(C2H5)2 diethylamine dea  
518 NC4H12+ tetramethyl ammonium cation nc4h12+  
519 MgCO3 Magnesium Carbonate mgco3  
520 BeCO3 Beryllium Carbonate beco3  
521 CaCO3 Calcium Carbonate caco3  
522 ONONO Nitrosyl nitrite onono  
523 PO4--- phosphate po4---  
524 SO4-- sulfate so4--  
525 HOONO2 peroxy nitric acid hoono2  
526 HSO4- bisulfate anion hso4-  
527 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
528 CHOCOOH oxo acetic acid oaa  
529 CHOOCHO diformyl ether choocho  
530 H2SO4 Sulfuric acid h2so4  
531 H2SeO4 Selenic acid h2seo4  
532 C3H3NO Oxazole oxazole  
533 C3H3NS Thiazole thiazole  
534 CH3C(O)OO acetyl peroxy radical ch3coo2  
535 CH3NO3 Methyl nitrate ch3no3  
536 H3PO4 Phosphoric Acid h3po4  
537 C4H4O+ Furan cation furan+  
538 CH3COCCH 3-butyn-2-one c1423605  
539 C4H4S Thiophene furans  
540 C4H4Se selenophene c4h4se  
541 C3H4O2 β–Propiolactone beta  
542 C3H4O2 2-Propenoic acid propenoic2  
543 C3H4O2 Methyl glyoxal megly  
544 C3H4O2 propanedial propanedial  
545 C3H4O2 propenalol propenalol  
546 HOCHCCHOH allenediol aldiol  
547 C2H4O3 trioxolane124 triox  
548 HOCH2COOH Hydroxyacetic acid hac  
549 CH2CHCONH2 Acrylamide c79061  
550 CH3OCH2CN Methoxyacetonitrile c1738369  
551 CH5N3S Hydrazinecarbothioamide c79196  
552 H2NCH2COOH Glycine glycine  
553 CH3SO2NH2 methanesulfonamide ch3so2nh2  
554 C4H6O cis-2-butenal butenal2c  
555 C4H6O Cyclobutanone cbutone  
556 C4H6O Furan, 2,3-dihydro- furan23h  
557 C4H6O Furan, 2,5-dihydro- furan25h  
558 CH2CHOCHCH2 Vinyl ether vinylether  
559 CHOCHCHCH3 2-Butenal butenal2  
560 C4H6S Thiophene, 2,3-dihydro- thiop23h  
561 C4H6S Thiophene, 2,5-dihydro- thiop25h  
562 C2H6N2O Urea, methyl- c598505  
563 C3H6O2 1,3-Dioxolane dioxolane  
564 CH3CH2COOH Propanoic Acid propanoic  
565 CH3COOCH3 methyl acetate aame  
566 HCOOC2H5 Ethyl formate faee  
567 C2H6O2S Dimethyl sulfone c67710  
568 CH3SSSCH3 dimethyl trisulfide c2h6s3  
569 C3H7NO Propanamide propanam  
570 C2H3OC2H5 Ethene, ethoxy- c109922  
571 C4H8O Cyclobutanol c2919235  
572 C4H8O Furan, tetrahydro- thf  
573 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
574 CH3COCH2CH3 2-Butanone buta2one  
575 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
576 CHOCH2CH2CH3 Butanal butanal  
577 C4H8S Thiophene, tetrahydro- tht  
578 C3H8O2 1,3-Propanediol c504632  
579 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
580 C3H8O2 Methane, dimethoxy- c109875  
581 C3H8O2 Propylene glycol c57556  
582 C3H8S2 1,3-Propanedithiol c109808  
583 C4H10O 1-Butanol butanol1  
584 C4H10O 1-Propanol, 2-methyl- c78831  
585 C4H10O 2-Butanol, (.+/-.)- butanol2  
586 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
587 C4H10O Methyl propyl ether meopr  
588 C4H10O Propane, 2-methoxy- c598538  
589 C4H10O+ 1-Butanol cation butanol1+  
590 C(CH3)3SH 2-Propanethiol, 2-methyl- tbush  
591 C2H5SC2H5 Diethyl sulfide etset  
592 C4H9SH 1-Butanethiol bush  
593 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
594 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
595 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
596 FNO3 Fluorine nitrate fno3  
597 ClONO2 Chlorine nitrate clono2  
598 BrONO2 Bromine nitrate brono2  
599 TiCl4 Titanium tetrachloride ticl4  
600 ClO4- perchlorate anion clo4-  
601 BF4- tetrafluoroboron anion bf4-  
602 ClFO3 Perchloryl fluoride clfo3  
603 SO2F2 Sulfuryl fluoride so2f2  
604 SO2Cl2 Sulfuryl chloride so2cl2  
605 F3NO Nitrogen trifluoride oxide f3no  
606 F3PO Phosphoryl fluoride pf3o  
607 Cl3PO Phosphoryl chloride pcl3o  
608 CF4 Carbon tetrafluoride cf4  
609 SiF4 Silicon tetrafluoride sif4  
610 TiF4 Titanium tetrafluoride tif4  
611 CFCl3 Trichloromonofluoromethane cfcl3  
612 CCl4+ Carbon tetrachloride cation ccl4+  
613 SiCl4 Silane, tetrachloro- sicl4  
614 CBrCl2F bromodichlorofluoromethane cbrcl2f  
615 CF3I trifluoroiodomethane cf3i  
616 CBrCl3 Methane, bromotrichloro- cbrcl3  
617 CBr2F2 Methane, dibromodifluoro- cbr2f2  
618 GeCl4 Germanium Tetrachloride gecl4  
619 CBr2ClF dibromochlorofluoromethane cbr2clf  
620 CBr2Cl2 dibromodichloromethane cbr2cl2  
621 CCl3I trichloroiodomethane ccl3i  
622 CFBr3 fluorotribromomethane cfbr3  
623 CFClBrI fluorochlorobromoiodomethane cfclbri  
624 CBr3Cl tribromochloromethane cbr3cl  
625 CF2I2 difluorodiiodomethane cf2i2  
626 CBr4 Carbon tetrabromide cbr4  
627 CCl2I2 dichlorodiiodomethane ccl2i2  
628 SiBr4 Silicon tetrabromide sibr4  
629 CBr3I tribromoiododmethane cbr3i  
630 GeBr4 Germanium tetrabromide gebr4  
631 CI4 tetraiodomethane ci4  
632 SiI4 silicon tetraiodide sii4  
633 ClOF3 Chlorine trifluoride oxide clof3  
634 SeF4 Selenium tetrafluoride sef4  
635 SCl4 Sulfur tetrachloride scl4  
636 C2HF3 Trifluoroethylene c2hf3  
637 CHClCCl2 Trichloroethylene chclccl2  
638 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
639 HClO4 perchloric acid hclo4  
640 HSO3F Fluorosulfonic acid hso3f  
641 CF3OH trifluoromethanol cf3oh  
642 CHClCCHCl 1,3-dichloroallene chclcchcl  
643 CHCl2CHO dichloroacetaldehyde chcl2cho  
644 PF3CH2 phosphorane, trifluoromethylene- pf3ch2  
645 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
646 CHF2CH2F Ethane, 1,1,2-trifluoro ch2fchf2  
647 CH3CF2Cl 1-Chloro-1,1-Difluoroethane ch3cf2cl  
648 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
649 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
650 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
651 SiCl3CH3 methyltrichlorosilane sicl3ch3  
652 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
653 NH3BCl3 Amminetrichloroboron nh3bcl3  
654 SiH3CCl3 (trichloromethyl)silane sih3ccl3  
655 CH2CClCHCH2 1,3-Butadiene, 2-chloro- c4h5cl  
656 C3H5ClO Oxirane, (chloromethyl)- c106898  
657 CH2FCH2CH2F 1,3-difluoropropane ch2fch2ch2f  
658 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
659 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
660 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
661 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
662 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
663 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
664 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
665 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
666 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
667 CH2ClCHCHCH3 2-Butene, 1-chloro- bute2cl1  
668 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
669 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
670 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
671 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
672 C4H9F 1-fluorobutane butaf1  
673 CH3CHFCH2CH3 2-fluorobutane butaf2  
674 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
675 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
676 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
677 XeF4 Xenon tetrafluoride xef4  
678 CF3PH2 phosphine, (trifluoromethyl)- cf3ph2  
679 NH3BF3 Amminetrifluoroboron nh3bf3  
680 C6H2 hexatriyne c6h2  
681 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
682 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
683 C6H5 phenyl phenyl  
684 C6H6 Prismane prismane  
685 C6H6 1,2,4,5-Hexatetraene ht1245  
686 C6H6 2,4-Hexadiyne hexadiyne  
687 C6H6 3,4-Dimethylenecyclobutene cb34m  
688 C6H6 Benzvalene bv  
689 C6H6 Dewar Benzene dewar  
690 C6H6 Hexa-1,5-diene-3-yne hdy153  
691 C6H6 Trimethylenecycopropane tmcp  
692 C6H6+ Benzene cation c6h6+  
693 C6H7+ benzene, protonated c6h7+  
694 C6H8 (E)-hexa-1,3,5-triene c821078  
695 C6H8 (E)-hexa-2,3,4-triene c59660650  
696 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
697 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
698 C6H8 1,3-Cyclohexadiene cyhexadiene13  
699 C6H8 1,4-Cyclohexadiene cyhexadiene14  
700 C6H8 3-Methylenecyclopentene c930267  
701 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
702 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
703 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
704 C6H10 1,3-Hexadiene, (E)- hexdi13e  
705 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
706 C6H10 1,4-Hexadiene, (E)- hexdi14t  
707 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
708 C6H10 1,5-Hexadiene c592427  
709 C6H10 1-Butyne, 3,3-dimethyl- c917920  
710 C6H10 1-Hexyne hexyne1  
711 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
712 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
713 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
714 C6H10 2-Hexyne c764352  
715 C6H10 3-Hexyne hexyne3  
716 C6H10 cyclohexene cyclohexene  
717 C6H10 Cyclopentene, 1-methyl- c693890  
718 C6H10 Cyclopentene, 3-methyl- c1120623  
719 C6H10 Cyclopentene, 4-methyl- c1759815  
720 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
721 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
722 C6H12 (E)-2-Hexene e2hexene  
723 C6H12 (E)-3-methylpent-2-ene c616126  
724 C6H12 (E)-hex-3-ene e3hexene  
725 C6H12 (Z)-3-methylpent-2-ene c922623  
726 C6H12 (Z)-hex-2-ene z2hexene  
727 C6H12 (Z)-hex-3-ene z3hexene  
728 C6H12 2,3-dimethylbut-1-ene c563780  
729 C6H12 2,3-dimethyl-but-2-ene tmeet  
730 C6H12 3-methylenepentane c760214  
731 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
732 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
733 C6H12 Cyclohexane cyclohexane  
734 C6H12 Cyclopentane, methyl- c96377  
735 C6H12 Ethylcyclobutane c4806615  
736 C6H12 hex-1-ene hexene1  
737 C6H14 Butane, 2,2-dimethyl- buta22  
738 C6H14 Butane, 2,3-dimethyl- buta23  
739 C6H14 Hexane hexane  
740 C6H14 Pentane, 2-methyl- penta2  
741 C6H14 Pentane, 3-methyl- penta3  
742 C4N2 2-Butynedinitrile c4n2  
743 N3P3 1,3,5,2,4,6-Triazatriphosphorine n3p3  
744 C4H2N2 Fumaronitrile c4h2n2  
745 C3H3N3 1,3,5-Triazine triazine135  
746 CH3N5 5-Aminotetrazole c4418615  
747 C4H4N2 1,3-Diazine diazine13  
748 C4H4N2 Pyrazine pyrazine  
749 C4H4N2 Pyridazine pyridazine  
750 C4H4N2 Succinonitrile c110612  
751 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
752 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
753 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
754 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
755 C5H5N E-2,4-pentadienenitrile bdcn  
756 C5H5N Pyridine pyridine  
757 C6H6 Fulvene fulvene  
758 C5H6N+ Pyridinium c5h6n  
759 C4H6N2 1H-Imidazole, 2-methyl- c693981  
760 C5H7N (E)-2-Pentenenitrile c26294984  
761 C5H7N (E)-3-Pentenenitrile c16529661  
762 C5H7N (Z)-2-Pentenenitrile c25899507  
763 C5H7N 1H-Pyrrole, 1-methyl- c96548  
764 C5H7N Cyclobutanecarbonitrile c4426113  
765 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
766 C5H9N Butanenitrile, 2-methyl- c18936179  
767 C5H9N Pentanenitrile c110598  
768 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
769 C6H10 Bicyclo[3.1.0]hexane c285585  
770 C5H11N Cyclopentanamine cypentam  
771 C5H11N Piperidine piper  
772 C4H12N2 1,2-Butanediamine c4426486  
773 C4H12N2 2-Methyl-1,2-propanediamine c811938  
774 Li2CO3 Lithium Carbonate li2co3  
775 Na2CO3 Sodium Carbonate na2co3  
776 MgSO4 Magnesium Sulfate mgso4  
777 C2H2O4 Oxalic Acid oxalic  
778 C2H3NO3 Oxamic acid oxamic  
779 C4H4O2 2(5H)-Furanone furanone  
780 C4H4O2 2-Oxetanone, 4-methylene- c674828  
781 C2H4N2O2 Oxalamide oxalamide  
782 C2H4N2S2 Ethanedithioamide c79403  
783 C2H4CO3 Ethylene carbonate etco3  
784 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
785 C3H4S3 1,3-Dithiolane-2-thione c822388  
786 C4H5NO 3-Methylisoxazole isox3m  
787 C4H5NO Isoxazole, 5-methyl- c5765446  
788 C4H5NS 4-Methylthiazole c693958  
789 C2H5NO3 Nitric acid, ethyl ester c625581  
790 C5H6O 2-methylfuran furan2m  
791 C5H6O 3-Methylfuran furan3m  
792 C5H6O Pentadienal pdal  
793 C5H6S Thiophene, 2-methyl- c554143  
794 C5H6S Thiophene, 3-methyl- c616444  
795 C4H6O2 2,3-Butanedione c431038  
796 C4H6O2 2-Propenoic acid, methyl ester c96333  
797 C4H6O2 Crotonic Acid crot  
798 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
799 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
800 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
801 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
802 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
803 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
804 C4H6OS Vinyl sulfoxide c1115157  
805 CH6N4S Carbonothioic dihydrazide thiacarb  
806 C2H6N2O2 (E)-Azodioxymethane c37765154  
807 C2H6N2O2 Dimethylnitroamine c4164287  
808 C3H6S3 1,3,5-Trithiane c3h6s3  
809 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
810 C2H6O3S Sulfurous acid, dimethyl ester c616422  
811 C4H7NO 2-Pyrrolidinone c616455  
812 C4H7NO Ethoxyacetonitrile etoaccn  
813 C4H7NO Methacrylamide c79390  
814 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
815 HCONH2CN2H4 formamide aminomethanimine dimer d13  
816 C3H7ONO Propyl nitrite prono  
817 CH3CH(CH3)ONO Isopropyl nitrite c541424  
818 CH3CH(NH2)COOH Alanine alanine  
819 CH3NHCH2COOH Sarcosine sarcosine  
820 NH2CH2CH2COOH β–alanine betaalanine  
821 NH2COOC2H5 Urethane urethane  
822 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
823 C5H8O Cyclopentanone c120923  
824 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
825 C5H8O Methyl cyclopropyl ketone c765435  
826 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
827 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- c96311  
828 NH2CONHC2H5 Urea, ethyl- c625525  
829 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
830 C4H8O2 1,4-Dioxane dioxan14  
831 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
832 C4H8OS s-Ethyl thioacetate c625605  
833 C3H8O3 1,2,3-Propanetriol glycerin  
834 C3H8O2S (Methylsulfonyl)ethane c594434  
835 C4H9NO Butanamide c541355  
836 C4H9NO Propanamide, 2-methyl- c563837  
837 C5H10O 2-Butanone, 3-methyl- c563804  
838 C5H10O 2H-Pyran, tetrahydro- c142687  
839 C5H10O 2-methylbutyraldehyde 2meba  
840 C5H10O 2-Pentanone mpk  
841 C5H10O 3-Pentanone dek  
842 C5H10O Cyclopentanol c96413  
843 C5H10O Oxetane, 3,3-dimethyl- c6921353  
844 C5H10O Pentanal pal  
845 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
846 C5H10S 3-Ethylthio-1-propene c5296628  
847 C5H10S Cyclopentanethiol c1679078  
848 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
849 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
850 C4H10O2 1,1-Dimethoxyethane c534156  
851 C4H10O2 1,3-Butanediol budiol13  
852 C4H10O2 1,4-Butanediol budiol14  
853 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
854 C4H10OS Diethyl sulfoxide c70291  
855 C4H10S2 1,4-Butanedithiol budisl14  
856 C4H11NO Diethylhydroxylamine c3710847  
857 C5H12O 1-Butanol, 2-methyl- c137326  
858 C5H12O 1-Butanol, 3-methyl- c123513  
859 C5H12O 1-Pentanol pentanol1  
860 C5H12O 2-Butanol, 3-methyl- c598754  
861 C5H12O 2-Pentanol peol2  
862 C5H12O 3-Pentanol pentan3ol  
863 C5H12O Butane, 1-methoxy- meobu  
864 C5H12O Propane, 1-ethoxy- proet  
865 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
866 C5H12S 1-Butanethiol, 2-methyl- c1878188  
867 C5H12S 1-Butanethiol, 3-methyl- c541311  
868 C5H12S 1-Pentanethiol c110667  
869 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
870 C5H12S 2-Butanethiol, 2-methyl- c1679090  
871 C5H12S 2-Butanethiol, 3-methyl- c2084186  
872 C5H12S Butane, 1-(methylthio)- c628295  
873 C5H12S Ethyl propyl sulfide c4110503  
874 C5H12S Propane, 2-(ethylthio)- c5145993  
875 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
876 C4F2 difluorobutadiyne c4f2  
877 ClCOClCO Oxalyl chloride oxcl  
878 CF3CN Acetonitrile, trifluoro- cf3cn  
879 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
880 B2F4 Diboron tetrafluoride b2f4  
881 B2Cl4 Diboron tetrachloride b2cl4  
882 C2F4 Tetrafluoroethylene c2f4  
883 C2F4+ Tetrafluoroethylene cation c2f4+  
884 C2ClF3 Ethene, chlorotrifluoro- c2f3cl  
885 CF2CCl2 difluorodichloroethylene cf2ccl2  
886 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene cfclcclf  
887 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene cfclcfcl  
888 C2FCl3 fluorotrichloroethene c2fcl3  
889 C2Cl4 Tetrachloroethylene c2cl4  
890 C2Br4 tetrabromoethene c2br4  
891 SiF5- silicon pentafluoride anion sif5-  
892 SOF4 Sulfur tetrafluoride oxide sof4  
893 AsF5 Arsenic pentafluoride asf5  
894 PCl5 Phosphorus pentachloride pcl5  
895 SF5+ pentafluoro sulfur cation sf5+  
896 SbCl5 Antimony pentachloride sbcl5  
897 BrF5 bromine pentafluoride brf5  
898 IF5 pentafluoroiodine if5  
899 CF3CHO trifluoroacetaldehyde cf3cho  
900 CCl3CHO trichloroacetaldehyde ccl3cho  
901 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- chfclchclf  
902 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
903 CHF2CHF2 1,1,2,2-tetrafluoroethane chf2chf2  
904 CF3CH2Cl 2,2,2-Trifluoroethyl chloride cf3ch2cl  
905 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR chfclchfcl  
906 CH2ClCCl3 1,1,1,2-tetrachloroethane ch2clccl3  
907 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro- chcl2chcl2  
908 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane c2h2cl2f2  
909 CF3COOH trifluoroacetic acid cf3cooh  
910 C4H3ClO Furan, 2-chloro fur2cl  
911 C4H3ClO Furan,3-chloro fur3cl  
912 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
913 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
914 C4H8Cl2 1,4-Dichlorobutane c110565  
915 C4H8Cl2 Butane, 1,2-dichloro- c616217  
916 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
917 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
918 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
919 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
920 C5H11Cl Pentane, 1-chloro- pencl1  
921 C4H8O2 Butanoic acid bua  
922 C6H5CH2 benzyl radical benzyl  
923 C7H7+ cycloheptatrienyl cation c7h7+  
924 C6H5CH3 toluene toluene  
925 C7H8 cycloheptatriene cht  
926 C7H8 Norbornadiene norbor  
927 C7H8 Quadricyclane qucy  
928 C7H12 Norbornane nor  
929 C7H14 cycloheptane c7h14  
930 C7H16 2-methylhexane 2mhex  
931 C7H16 3-methylhexane hex3m  
932 C7H16 heptane heptane  
933 CH(CN)3 tricyanomethane mecn3  
934 HN=C=C(CN)2 Dicyanoketenimine c4hn3  
935 C6H7N 2-Methylpyridine mp  
936 C6H5NH2 aniline aniline  
937 C6H15N triethylamine tea  
938 N2O5 Dinitrogen pentoxide n2o5  
939 C4H2O3 Maleic Anhydride malan  
940 C6H5O phenoxy radical phenoxy  
941 C5H5NO 2(1H)-Pyridinone c72762006  
942 C5H5NO 2(3H)-Pyridinone c9000048  
943 C5H5NO 2(5H)-Pyridinone c9000037  
944 C5H5NO 2-Pyridinol c109104  
945 C5H5NO 3(2H)-Pyridinone c9000004  
946 C5H5NO 3(4H)-Pyridinone c9000026  
947 C5H5NO 3(6H)-Pyridinone c9000015  
948 C5H5NO 3-Pyridinol c109002  
949 C5H5NO 4(1H)-Pryidinone c9000060  
950 C5H5NO 4(3H)-Pryidinone c9000059  
951 C5H5NO 4-Pyridinol c626642  
952 C6H5OH phenol phenol  
953 C6H6O 2,4-Cyclohexadienone c24599573  
954 C6H6O 2,5-Cyclohexadienone c5664335  
955 C6H5SH Benzenethiol phsh  
956 HO2CCHNH2CH2OH Serine serine  
957 C5H8O2 Acetylacetone acac  
958 C4H8O2S Sulfolane sulfolane  
959 C7H10 Norbornene norbornene  
960 CH(C2H3)3 trivinyl methane tvm  
961 C6H10O cyclohexanone chexo  
962 C6H12O hexanal c6h12o  
963 C3H7OC3H7 di-n-propyl ether propr  
964 F2CCCF2 tetrafluoroallene pfa  
965 CF3COO- trifluoro acetate anion cf3coo-  
966 CF3COF trifluoroacetyl fluoride cf3cof  
967 CF3COCl trifluoroacetyl chloride cf3cocl  
968 PF6 Hexafluorophosphate neutral pf6  
969 PF6- Hexafluorophosphate ion pf6-  
970 SeF6 Selenium hexafluoride sef6  
971 SF5Cl sulfur chloropentafluoride sf5cl  
972 CF3CHF2 pentafluoroethane cf3chf2  
973 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
974 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
975 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
976 CCl3CHCl2 pentachloroethane ccl3chcl2  
977 C6H5F Fluorobenzene bzf  
978 C6H5Cl chlorobenzene bzcl  
979 C6H5Br bromobenzene bzbr  
980 C8H6 Calicene calicene  
981 C6H5CCH phenylacetylene phac  
982 C8H6 benzocyclobutadiene bcbd  
983 C8H6 Pentalene pentalene  
984 C6H5CHCH2 Styrene styrene  
985 C8H8 cyclooctatetraene cot  
986 C6H5CH2CH3 Ethylbenzene etbz  
987 CH3C6H4CH3 meta-xylene mxylene  
988 CH3C6H4CH3 paraxylene pxylene  
989 C8H16 cyclooctane cyclooct  
990 (CH3)3CC(CH3)3 tetramethylbutane tmb  
991 C8H18 Octane c8h18  
992 C6H5CN phenyl cyanide phcn  
993 C4O4-- squarate dianion c4o4--  
994 S4N4 Tetrasulfur tetranitride s4n4  
995 S8 Octasulfur s8  
996 C6H4O2 parabenzoquinone pbq  
997 C4H4N2O2 Uracil uracil  
998 C6H5OCH3 Anisole anisole  
999 C5H9NO2 Proline proline  
1000 C4F4 tetrafluorcyclobutadiene c4f4  
1001 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- al2cl6  
1002 CF3CF2Cl pentafluorochloroethane cf3cf2cl  
1003 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane cf2clcf2cl  
1004 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
1005 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
1006 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
1007 C2F6 hexafluoroethane c2f6  
1008 C2Cl6 hexachloroethane c2cl6  
1009 IF7 Iodine heptafluoride if7  
1010 C6H4F2 metadifluorobenzene mdfb  
1011 C6H4Cl2 1,2-dichlorobenzene dcb12  
1012 C6H4Cl2 1,3-dichlorobenzene dcb13  
1013 C6H4Cl2 1,4-dichlorobenzene dcb14  
1014 C6H5NO nitrosobenzene bzno  
1015 C9H8 Indene indene  
1016 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
1017 C9H12 n-propyl benzene prbz  
1018 C9H20 Nonane nonane  
1019 C(CN)4 tetracyanomethane c5n4  
1020 C5H4N4 purine purine  
1021 C8H7N Indole indole  
1022 C3H3N3O3 cyanuric acid cyanuric  
1023 C6H5NO2 Nitrobenzene c6h5no2  
1024 C6H5COOH benzoic acid benzo  
1025 CH3COC6H5 acetophenone acph  
1026 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- c3cl3n3  
1027 C3F6 hexafluoropropene c3f6  
1028 C6H3F3 Benzene trifluoride 123 bzf3a  
1029 C8H18O 1-Octanol octanol  
1030 C10H8 Azulene azu  
1031 C10H8 naphthalene naph  
1032 C10H10 bullvalene bullv  
1033 C10H16 adamantane adamantane  
1034 C6N4 Tetracyanoethylene tcne  
1035 C6N4- tetracyanoethylene anion tcne-  
1036 C10H22 Decane decane  
1037 C4F6 perfluorobutadiene c4f6  
1038 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
1039 C3F8 perfluoropropane c3f8  
1040 Fe(CO)5 Iron pentacarbonyl ipc  
1041 Fe(C5H5)2 ferrocene fecp2  
1042 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
1043 C12H8 Acenaphthylene acenaph  
1044 C12H8 biphenylene biph  
1045 C12H10 biphenyl biphenyl  
1046 C12H10 Heptalene heptalene  
1047 C6H12O6 Inositol inositol  
1048 C6F6 hexafluorobenzene c6f6  
1049 S2F10 disulphur decafluoride s2f10  
1050 C14H10 Anthracene anth  
1051 C14H10 Phenanthrene phenanthrene  
1052 C14H14 Bibenzyl bibenzyl  
1053 C12H10N2 azobenzene azobenzene  
1054 C6H5COC6H5 benzophenone benzophenone  
1055 C16H10 Pyrene pyrene  
1056 C18H12 Tetracene tetracene  
1057 C19H16 Triphenylmethane tpm  
1058 C60 Buckminsterfullerene c60