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List of which calculations are completed at QCISD(T) /cc-pVTZ

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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 H3+ hydrogen trimer cation 1A1'D3h
11 He Helium atom 1SKh
12 He Helium atom   
13 He- Helium atom anion 2SKh
14 He+ Helium atom cation 2SKh
15 HeH+ Helium hydride cation 1ΣC∞v
16 He2+ helium diatomic cation 2ΣuD∞h
17 Li Lithium atom 2SKh
18 Li- Lithium atom anion 1SKh
19 Li+ Lithium atom cation 1SKh
20 Na Sodium atom 2SKh
21 Na- Sodium atom anion 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 cation 2SKh
30 Mg Magnesium atom 1SKh
31 Mg- Magnesium atom anion 2PKh
32 Mg+ Magnesium atom cation 2SKh
33 Ca Calcium atom 1SKh
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 cation 1SKh
52 Al Aluminum atom 2PKh
53 Al- Aluminum atom anion 3PKh
54 Al+ Aluminum atom cation 1SKh
55 Sc Scandium atom 2DKh
56 Sc+ Scandium cation 3DKh
57 Ga Gallium atom 2P 
58 Ga- Gallium atom anion 3POh
59 Ga+ Gallium atom cation 1S 
60 BH Boron monohydride 1ΣC∞v
61 BH Boron monohydride 3ΠC∞v
62 BH- boron monohydride anion 2ΠC∞v
63 BH- boron monohydride anion 4ΣC∞v
64 BH+ boron monohydride cation 2ΣC∞v
65 AlH aluminum monohydride 1ΣC∞v
66 AlH- aluminum monohydride anion 2ΠC∞v
67 AlH+ aluminum monohydride cation 2ΣC∞v
68 ScH Scandium monohydride 1ΣC∞v
69 ScH+ Scandium monohydride cation 2ΣC∞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 2E'D3h
82 BH3+ boron trihydride cation 2B2C2v
83 BH3+ boron trihydride cation  C2v
84 AlH3 aluminum trihydride 1A1'D3h
85 AlH3- aluminum trihydride anion 2A2"D3h
86 AlH3- aluminum trihydride anion  C3v
87 AlH3+ aluminum trihydride cation 2ED3h
88 AlH3+ aluminum trihydride cation 2A1C2v
89 ScH3 Scandium trihydride 1A1'D3h
90 ScH3 Scandium trihydride 1A1C3v
91 GaH3 Gallium trihydride 1A1'D3h
92 BH4 borohydride 2B2C2v
93 BH4- borohydride anion 1A1Td
94 C Carbon atom 3P0Kh
95 C Carbon atom 3P1Kh
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 anion 2A1C3v
140 CH4+ Methane cation 2B1C2v
141 CH4+ Methane cation 2T2Td
142 CH4+ Methane cation 2B2D2d
143 CHD3 methane-d3 1A1C3v
144 SiH2D2 silane-d2   
145 SiH4 Silane 1A1Td
146 GeH4 Germane 1A1Td
147 SiH5+ Silane, protonated   
148 N Nitrogen atom 4SKh
149 N- Nitrogen atom anion 3SKh
150 N+ Nitrogen atom cation 3PKh
151 P Phosphorus atom 4SKh
152 P- Phosphorus atom anion 3PKh
153 P+ Phosphorus atom cation 3PKh
154 V Vanadium atom 4FKh
155 V+ Vanadium atom cation 5DKh
156 As Arsenic atomic 4SKh
157 As- Arsenic anion 3PKh
158 As+ Arsenic cation 3PKh
159 NH Imidogen 3Σ-C∞v
160 NH Imidogen 1Σ+C∞v
161 NH- Imidogen anion 2ΠC∞v
162 NH+ imidogen cation 2ΠC∞v
163 PH phosphorus monohydride 3Σ-C∞v
164 PH phosphorus monohydride 1ΔC∞v
165 PH- phosphorus monohydride anion 2ΠC∞v
166 PH+ phosphorus monohydride cation 2ΠC∞v
167 AsH Arsenic monohydride 3ΣC∞v
168 AsH Arsenic monohydride 1ΣC∞v
169 AsH+ Arsenic monohydride cation 2ΠC∞v
170 ND2 Amidogen-d2 2B1C2v
171 NH2 Amino radical 2B1C2v
172 NH2- amino anion 1A1C2v
173 NH2+ Amino cation 3B1C2v
174 NH2+ Amino cation 1A1C2v
175 PH2 Phosphino radical 2B1C2v
176 PH2- Phosphino anion 1A1C2v
177 PH2+ Phosphino cation 1A1C2v
178 AsH2 Arsenic dihydride 2A1C2v
179 AsH2+ Arsenic dihydride cation 1A1C2v
180 ND3 Ammonia-d3 1A1C3v
181 NH3 Ammonia 1A1C3v
182 NH3- Ammonia anion 2A1C3v
183 NH3+ ammonia cation 2A2"D3h
184 PH3 Phosphine 1A1C3v
185 PH3+ Phosphine cation 2A1C3v
186 AsH3 Arsine 1A1C3v
187 AsH3+ Arsine cation 2A1C3v
188 AsH4+ Arsonium   
189 NH4 Ammonium radical   
190 NH4+ ammonium cation 1A1Td
191 PH4 Phosphoranyl radical   
192 PH4+ phosphonium cation   
193 O Oxygen atom 3SKh
194 O- Oxygen atom anion 2PKh
195 O+ Oxygen atom cation 4SKh
196 S Sulfur atom 3PKh
197 S Sulfur atom   
198 S- Sulfur atom anion 2PKh
199 S+ Sulfur atom cation 4SKh
200 Se Selenium atom 3PKh
201 Se- Selenium atom anion 2PKh
202 Se+ Selenium atom cation 4SKh
203 DO Hydroxyl-d 2ΠC∞v
204 OH Hydroxyl radical 2ΠC∞v
205 OH- hydroxide anion 1ΣC∞v
206 OH+ hydoxyl cation 3ΣC∞v
207 OH+ hydoxyl cation 1ΣC∞v
208 DS Mercapto-d 2ΠC∞v
209 HS Mercapto radical 2ΠC∞v
210 HS- mercapto anion 1ΣC∞v
211 HS+ sulfur monohydride cation 3ΣC∞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 NaLi lithium sodium 1ΣC∞v
274 NaLi- lithium sodium anion 2ΣC∞v
275 NaLi+ lithium sodium cation 2ΣC∞v
276 Na2 Sodium diatomic 1ΣgD∞h
277 Na2- sodium diatomic anion 2ΣuD∞h
278 Na2+ sodium diatomic cation 2ΣgD∞h
279 LiBe Lithium Beryllium 2ΣC∞v
280 LiMg Lithium magnesium 2ΣC∞v
281 NaBe Sodium Beryllium 2ΣC∞v
282 NaMg Sodium Magnesium 2ΣC∞v
283 Be2 Beryllium diatomic 1ΣgD∞h
284 Be2 Beryllium diatomic 3ΠgD∞h
285 Be2- Beryllium diatomic anion 2ΠuD∞h
286 Be2+ Beryllium diatomic cation 2ΣuD∞h
287 BeMg Beryllium Magnesium 1ΣC∞v
288 Mg2 Magnesium diatomic 1ΣgD∞h
289 Mg2- magnesium diatomic anion 2ΠUD∞h
290 Mg2+ magnesium diatomic cation 2ΣuD∞h
291 Ca2 Calcium diatomic 1ΣGD∞h
292 LiB Lithium boride 3ΠC∞v
293 LiAl Lithium Aluminum   
294 NaAl Sodium aluminum 1ΣC∞v
295 BeB Beryllium monoboride 2ΠC∞v
296 B2 Boron diatomic 3ΣgD∞h
297 B2 Boron diatomic 1ΣgD∞h
298 B2 Boron diatomic 5ΣuD∞h
299 B2- Boron diatomic anion 4ΣgD∞h
300 B2+ Boron diatomic cation 2ΠD∞h
301 BAl Boron Aluminum 3ΣC∞v
302 Al2 Aluminum diatomic 1ΣgD∞h
303 Al2- aluminum diatomic anion 4ΣgD∞h
304 Al2+ aluminum diatomic cation 2ΣgD∞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 AlC Aluminum carbide 4ΣC∞v
326 BSi Boron silicide 4ΣC∞v
327 BSi Boron silicide 2ΣC∞v
328 C2 Carbon diatomic 1Σg+D∞h
329 C2 Carbon diatomic 3ΠuD∞h
330 C2- carbon diatomic anion 2ΣgD∞h
331 C2+ carbon diatomic cation 4ΣgD∞h
332 C2+ carbon diatomic cation 2ΠD∞h
333 SiC silicon monocarbide 3ΣC∞v
334 SiC silicon monocarbide 1ΣC∞v
335 SiC- silicon monocarbide anion 2ΣgC∞v
336 SiC+ silicon monocarbide cation 2ΠC∞v
337 Si2 Silicon diatomic 3ΣgD∞h
338 Si2 Silicon diatomic 1ΣgD∞h
339 Si2- silcon diatomic anion 2ΣgD∞h
340 Si2+ silcon diatomic cation 2ΠD∞h
341 GeC Germanium monocarbide 1ΣC∞v
342 GeC Germanium monocarbide   
343 SiGe Silicon Germanium   
344 Ge2 Germanium diatomic 3ΣgD∞h
345 C2H Ethynyl radical 2ΣC∞v
346 C2H- Ethynyl anion 1ΣC∞v
347 C2H+ Ethynyl cation 3ΠC∞v
348 C2H+ Ethynyl cation 1ΣC∞v
349 C2H2 Acetylene 1ΣgD∞h
350 C2H2+ acetylene cation 2ΠuD∞h
351 C2H2+ acetylene cation   
352 CCH2 vinylidene 3B2C2v
353 H2CC- vinylidene anion   
354 HCCH- acetylene anion   
355 HCCH- acetylene anion   
356 Si2H2 disilyne   
357 Si2H2 disilyne   
358 Si2H2 disilyne   
359 Si2H2 disilyne   
360 CH3Li methyl lithium 1A1C3v
361 CH2BH methyleneborane 1A1C2v
362 C2H3 vinyl 2A'Cs
363 C2H3- vinyl anion 1A'Cs
364 C2H3+ vinyl cation 1A1C2V bridging H
365 C2H3+ vinyl cation 1A1C2V HCCH2
366 C2H4 Ethylene 1AgD2h
367 C2H4- Ethylene anion 2AgC2h
368 C2H4+ Ethylene cation 2B3uD2h
369 C2H4+ Ethylene cation 2B3D2
370 CH3CH methylmethylene 3A"Cs
371 Si2H4 Disilene   
372 Si2H4 Disilene   
373 Si2H4 Disilene   
374 CH3BH2 methylborane 1A'Cs
375 C2H5 Ethyl radical 2A'Cs
376 C2H5- Ethyl anion 1A'Cs
377 C2H6 Ethane 1A1gD3d
378 C2H6 Ethane 1A1'D3h
379 C2H6+ ethane cation 2BgC2h
380 Si2H6 disilane 1EuD3d
381 GeH3CH3 methyl germane 1A1C3v
382 C2H7+ Ethane, protonated 1AC2
383 LiN Lithium Nitride 3ΣC∞v
384 LiN Lithium Nitride 1ΣC∞v
385 LiN+ Lithium Nitride cation 4ΣC∞v
386 LiP Lithium monophosphide   
387 LiP Lithium monophosphide   
388 BeN Beryllium mononitride 4ΣC∞v
389 BeN Beryllium mononitride 2ΠC∞v
390 BeN- Beryllium mononitride anion 1ΣC∞v
391 BeN+ Beryllium mononitride cation 3ΣC∞v
392 BeN+ Beryllium mononitride cation 1ΣC∞v
393 MgN Magnesium Nitride   
394 MgN Magnesium Nitride   
395 BN- boron nitride anion 2ΣC∞v
396 AlN- aluminum mononitride anion 2ΣC∞v
397 AlN+ aluminum mononitride cation 2ΠC∞v
398 BP Boron monophosphide 3ΠC∞v
399 BP Boron monophosphide 1ΣC∞v
400 AlP Aluminum monophosphide 3ΣC∞v
401 AlP Aluminum monophosphide 3ΠC∞v
402 AlP Aluminum monophosphide 1ΣC∞v
403 GaN Gallium mononitride 3ΠC∞v
404 GaN Gallium mononitride 1ΣC∞v
405 GaP Gallium monophosphide 3ΣC∞v
406 GaP Gallium monophosphide 1ΣC∞v
407 GaAs Gallium arsenide 3Π 
408 GaAs Gallium arsenide 1Σ 
409 BN boron nitride 3ΠC∞v
410 BN boron nitride 1ΣC∞v
411 BN+ boron nitride cation 2ΠC∞v
412 AlN Aluminum nitride 3ΠiC∞v
413 AlN Aluminum nitride 1ΣC∞v
414 CN Cyano radical 2ΣC∞v
415 CN- cyanide anion 1ΣC∞v
416 CN+ Cyano cation 1ΣC∞v
417 CP- carbon monophosphide anion 1ΣC∞v
418 CP+ carbon monophosphide cation 3ΣC∞v
419 CP+ carbon monophosphide cation 1ΣC∞v
420 SiN- silicon mononitride anion 1ΣC∞v
421 SiN+ silicon mononitride cation 3ΠC∞v
422 SiP Silicon monophosphide 2ΠC∞v
423 SiP- Silicon monophosphide anion 1ΣC∞v
424 SiP+ Silicon monophosphide cation 3ΣC∞v
425 SiP+ Silicon monophosphide cation 1ΣC∞v
426 N2 Nitrogen diatomic 1ΣgD∞h
427 N2 Nitrogen diatomic   
428 N2- nitrogen diatomic anion 2ΠgD∞h
429 N2+ diatomic nitrogen cation 2ΣgD∞h
430 PN Phosphorus mononitride 1ΣC∞v
431 PN- phosphorus nitride anion 2ΠC∞v
432 PN+ phosphorus nitride cation 2ΠC∞v
433 P2 Phosphorus diatomic 1ΣgD∞h
434 P2- phosphorus diatomic anion 2ΠgD∞h
435 P2+ phosphorus diatomic cation 2ΠUD∞h
436 AsN Arsenic mononitride 1ΣC∞v
437 AsP Arsenic monophosphide 1ΣC∞v
438 As2 Arsenic diatomic 1ΣgD∞h
439 HCN Hydrogen cyanide 1ΣC∞v
440 HCN- Hydrogen cyanide anion 2A'Cs
441 HCN+ hydrogen cyanide cation 2ΠC∞v
442 HNC+ hydrogen isocyanide cation   
443 HCP+ Phosphaethyne cation   
444 NNH+ Dinitrogen monohydride cation 1ΣC∞v
445 HPO+ Hydrogen phosphorus oxide cation 2A'Cs
446 LiNH2 lithium amide   
447 HBNH Boranimine 1ΣC∞v
448 CNH2 Aminomethylidyne radical 2B2C2v
449 CNH2+ N-protonated hydrogen isocyanide 1A1C2v
450 H2CN Dihydrogen cyanide radical 2B2C2v
451 H2CN+ hydrocyanonium cation 1A1C2v
452 HCNH methyleneazane 2A'CS cis
453 HCNH methyleneazane 2A'CS trans
454 HCNH+ N-protonated HCN 1ΣC∞v
455 H2NN Isodiazene   
456 N2H2 (E)-diazene 1AgC2h
457 N2H2 (Z)-Diazene 1A1C2v
458 N2H2+ trans-diazene cation 2AGC2h
459 CH2NH Methanimine 1A'Cs
460 CH2NH+ Methanimine cation   
461 CHNH2 aminomethylene   
462 CHNH2+ Aminocarbene cation   
463 CH2PH Phosphaethene 1A'Cs
464 BH2NH2 Boranamine   
465 CH2NH2+ methyleneamine cation 1A1C2v
466 N2H4 Hydrazine 1AC2
467 N2H4+ hydrazine cation 2AGC2h
468 CH3NH2 methyl amine 1A'Cs
469 CH3NH2+ methyl amine cation 2A'Cs
470 SiH3NH2 Silane, amino   
471 N2H5+ protonated hydrazine 1A'Cs
472 BH3PH3 borane phosphine   
473 BH3NH3 borane ammonia 1A1C3v
474 CH3NH3 methyl ammonium radical 2A1C3v
475 CH3NH3+ protonated methylamine 1A1C3v
476 CH3PH3+ methyl phosphine, protonated 1A1C3v
477 NH3NH3 Ammonia Dimer 1AgC2h
478 NH3NH3 Ammonia Dimer 1A'Cs
479 N2H7+ ammonia ammonium dimer   
480 LiO lithium oxide 2ΣC∞v
481 LiO- lithium oxide anion 3ΣC∞v
482 LiO+ lithium oxide cation 3ΣC∞v
483 LiO+ lithium oxide cation 1ΣC∞v
484 LiS Lithium monosulfide 2ΠC∞v
485 LiS+ Lithium sulfide cation 3ΣC∞v
486 NaO sodium monoxide 2ΣC∞v
487 NaO+ sodium oxide cation 3ΣC∞v
488 NaS Sodium sulfide 2ΠC∞v
489 LiSe Lithium monoselenide   
490 BeO beryllium oxide 1ΣC∞v
491 BeO- Beryllium monoxide anion 2ΣC∞v
492 BeO+ Beryllium monoxide cation 2ΠC∞v
493 MgO- magnesium oxide anion 2ΣC∞v
494 MgO+ magnesium oxide cation 2ΠC∞v
495 CaO Calcium monoxide 1ΣC∞v
496 MgS- magnesium sulfide anion 2ΣC∞v
497 MgS+ magnesium sulfide cation 2ΠC∞v
498 CaS Calcium sulfide 1ΣC∞v
499 ZnS Zinc sulfide 1Σ+C∞v
500 BeS- Beryllium monosulfide anion 2ΣC∞v
501 BeS+ Beryllium monosulfide cation 2ΠC∞v
502 BO boron monoxide 2ΣC∞v
503 BO- boron monoxide anion 1ΣC∞v
504 AlO- Aluminum monoxide anion 1ΣC∞v
505 AlO+ aluminum monoxide cation 1ΣC∞v
506 BS- boron monosulfide anion 1ΣC∞v
507 BS+ boron monosulfide cation 1ΣC∞v
508 AlS- aluminum monosulfide anion 1ΣC∞v
509 AlS+ aluminum monosulfide cation 1ΣC∞v
510 ScO Scandium monoxide 2ΣC∞v
511 GaO Gallium monoxide 2ΣC∞v
512 GaS Gallium monosulfide   
513 BO+ boron monoxide cation 1ΣC∞v
514 CO Carbon monoxide 1ΣC∞v
515 CO Carbon monoxide 3ΠC∞v
516 CO- carbon monoxide anion 2ΠC∞v
517 CO+ carbon monoxide cation 2ΣC∞v
518 CS carbon monosulfide 1ΣC∞v
519 CS- carbon monosulfide anion 2ΠC∞v
520 CS+ carbon monosulfide cation 2ΣC∞v
521 SiO Silicon monoxide 1ΣC∞v
522 SiO- silicon monoxide anion 2ΠC∞v
523 SiO+ silicon monoxide cation 2ΣC∞v
524 SiS silicon monosulfide 1ΣC∞v
525 SiS- silicon monosulfide anion 2ΠC∞v
526 SiS+ silicon monosulfide cation 2ΣC∞v
527 TiO Titanium monoxide 3ΔC∞v
528 CSe Carbon monoselenide 1ΣC∞v
529 CSe- Carbon monoselenide anion 2ΠC∞v
530 GeO Germanium monoxide 1ΣC∞v
531 GeO+ Germanium monoxide cation 2ΣC∞v
532 GeS Germanium monosulfide 1ΣC∞v
533 SiSe Silicon Monoselenide   
534 SiSe+ Silicon Monoselenide cation   
535 GeSe Germanium monoselenide   
536 NO Nitric oxide 2ΠC∞v
537 NO- nitric oxide anion 3ΣC∞v
538 NO- nitric oxide anion 1ΔC∞v
539 NO+ nitric oxide cation 1ΣC∞v
540 NS Mononitrogen monosulfide 2ΠC∞v
541 NS- nitrogen sulfide anion 3ΣC∞v
542 NS- nitrogen sulfide anion 1ΣC∞v
543 NS+ nitrogen sulfide cation 1ΣC∞v
544 PO Phosphorus monoxide 2ΠC∞v
545 PO- phosphorus monoxide anion 3ΣC∞v
546 PO+ phosphorus monoxide cation 1ΣC∞v
547 PS phosphorus sulfide 2ΣC∞v
548 PS- phosphorus monosulfide anion 3ΣC∞v
549 PS- phosphorus monosulfide anion 1ΣC∞v
550 PS+ phosphorus monosulfide cation 1ΣC∞v
551 VO Vanadium monoxide 4Σ- 
552 AsO Arsenic monoxide 2ΠC∞v
553 NSe Nitrogen monoselenide 2ΠC∞v
554 AsS Arsenic monosulfide 2ΠC∞v
555 PSe Phosphorus monoselenide 2ΠC∞v
556 AsSe Arsenic monoselenide 2ΠC∞v
557 O2 Oxygen diatomic 3ΣgD∞h
558 O2 Oxygen diatomic 1ΔgD∞h
559 O2- oxygen diatomic anion 2ΠD∞h
560 O2-- dioxygen dianion   
561 O2+ diatomic oxygen cation 2ΠgD∞h
562 SO Sulfur monoxide 3ΣC∞v
563 SO Sulfur monoxide 1ΣC∞v
564 SO- sulfur monoxide anion 2ΠC∞v
565 SO+ sulfur monoxide cation 2ΠC∞v
566 S2 Sulfur diatomic 3ΣgD∞h
567 S2 Sulfur diatomic 1ΣD∞h
568 S2- sulfur diatomic anion 2ΠD∞h
569 S2+ sulfur diatomic cation 2ΠD∞h
570 SeO Selenium monoxide 3ΣC∞v
571 SeO Selenium monoxide 1?C∞v
572 SeO- selenium monoxide anion 2ΠC∞v
573 SeO+ selenium monoxide cation 2ΠC∞v
574 SeS Selenium monosulfide 3ΣC∞v
575 SeS- selenium monosulfide anion 2ΠC∞v
576 Se2 Selenium diatomic 3ΣgD∞h
577 Se2 Selenium diatomic 1Σg+D∞h
578 Se2- selenium diatomic anion 2ΠD∞h
579 Se2+ selenium diatomic cation 2ΠgD∞h
580 LiOH lithium hydroxide 1ΣC∞v
581 BeOH beryllium monohydroxide 2A'Cs
582 BeOH beryllium monohydroxide 2ΣC∞v
583 HBO Boron hydride oxide 1ΣC∞v
584 HBS hydrogen boron sulfide 1ΣC∞v
585 COH Hydroxymethylidyne   
586 COH+ Carbon Monoxide, protonated 1ΣC∞v
587 HCO Formyl radical 2A'Cs
588 HCO- formyl anion 1A'Cs
589 HCO+ Formyl cation 1ΣC∞v
590 HCS Thioformyl radical 2A'Cs
591 HCS- Thioformyl anion 1A'Cs
592 HCS+ Thioformyl cation 1ΣC∞v
593 HNO Nitrosyl hydride 1A'Cs
594 HNO- Nitrosyl hydride anion 2A"Cs
595 HNO+ Nitrosyl hydride cation 2A'Cs
596 NOH Hydroxyimidogen 3A"Cs
597 NOH+ O-protonated nitric oxide 2A'Cs
598 HNS Sulfur imide 1A'Cs
599 HNS- Sulfur imide anion 2ACs
600 HO2 Hydroperoxy radical 2A"Cs
601 HO2- Hydroperoxy anion 1A'Cs
602 HO2+ Hydroperoxy cation 3A"Cs
603 HO2+ Hydroperoxy cation 1A'Cs
604 HSO+ Sulfur Monoxide, S-protonated   
605 SOH Sulfur Hydroxide   
606 SOH+ Sulfur Monoxide, protonated   
607 HS2 Thiosulfeno radical 2A"Cs
608 H2CO Formaldehyde 1A1C2v
609 H2CO- formaldehyde anion 2A'Cs
610 H2CO- formaldehyde anion   
611 H2CO+ formaldehyde cation 2B2C2v
612 HOCH hydroxycarbene 1A'CS trans
613 HOCH hydroxycarbene 1A'CS cis
614 H2CS Thioformaldehyde 1A1C2v
615 H2CS- thioformaldehyde anion   
616 H2CS- thioformaldehyde anion   
617 H2CS+ thioformaldehyde cation 2B2C2v
618 H2CSe Selenoformaldehyde   
619 H2NO nitroxide 2B1C2v
620 H2NO nitroxide 2A'Cs
621 H2O2 Hydrogen peroxide 1AC2
622 H2O2 Hydrogen peroxide 1AgC2h
623 H2O2+ Hydrogen peroxide cation 2BgC2h
624 H2O2+ Hydrogen peroxide cation 2A1C2v
625 H2OO water oxide   
626 HOSH hydrogen thioperoxide   
627 H2S2 Disulfane 1AC2
628 H2S2+ hydrogen disulfide cation 2BgC2h
629 H2Se2 hydrogen diselenide   
630 CH2OH Hydroxymethyl radical 2AC1
631 CH2OH+ hydroxymethyl cation 1A'Cs
632 CH3O- methoxy anion 1A1C3v
633 CH3O+ Methoxy cation 3A1C3v
634 H2CSH+ Thioformaldehyde, protonated 1A'Cs
635 NH2OH hydroxylamine 1A'Cs
636 NH2OH+ Hydroxylamine cation   
637 NH3O Ammonia Oxide 1A1C3v
638 H2POH Phosphinous acid 1A1'CS trans
639 H2POH Phosphinous acid 1A1'CS cis
640 H3PO Phosphine oxide 1A1C3v
641 NH2SH Thiohydroxylamine   
642 NH2SH Thiohydroxylamine   
643 NH3S sulfidoazane   
644 H3O2+ hydrogen peroxide, protonated 1A'Cs
645 CH3OH Methyl alcohol 1A'Cs
646 CH3OH- Methyl alcohol anion 2A'Cs
647 CH3OH- Methyl alcohol anion 2A'CS eclipsed
648 CH3OH+ Methyl alcohol cation 2A"Cs
649 CH3OH+ Methyl alcohol cation 2AC1
650 CH3SH Methanethiol 1A'Cs
651 CH3SH+ Methanethiol cation 2A"Cs
652 SiH3OH silanol   
653 NH2OH2+ protonated hydroxylamine   
654 NH3OH+ N-protonated hydroxylamine   
655 H2OH2O water dimer 1A'Cs
656 CH3OH2+ Methanol, protonated 1A'Cs
657 CH3SH2+ protonated methylsulfide 1A'Cs
658 H5O2+ Dihydroxonium ion 1AC2
659 LiF lithium fluoride 1ΣC∞v
660 LiCl lithium chloride 1ΣC∞v
661 LiCl- lithium chloride anion 2ΣC∞v
662 LiCl+ lithium chloride cation 2ΠC∞v
663 NaF sodium fluoride 1ΣC∞v
664 NaF- sodium fluoride anion 2ΣC∞v
665 NaF+ sodium fluoride cation 2ΣC∞v
666 NaCl Sodium Chloride 1ΣC∞v
667 NaCl- sodium chloride anion 2ΣC∞v
668 NaCl+ sodium chloride cation 2ΠC∞v
669 LiBr Lithium Bromide 1ΣC∞v
670 LiBr- lithium bromide anion 2ΣC∞v
671 LiBr+ lithium bromide cation 2ΠC∞v
672 NaBr- sodium bromide anion 2ΣC∞v
673 NaBr+ sodium bromide cation 2ΠC∞v
674 LiF- lithium fluoride anion 2ΣC∞v
675 LiF+ lithium fluoride cation 2ΠC∞v
676 BeF- Beryllium monofluoride anion 1ΣC∞v
677 BeF+ Beryllium monofluoride cation 1ΣC∞v
678 MgF- magnesium fluoride anion 1ΣC∞v
679 MgF+ magnesium fluoride cation 1ΣC∞v
680 MgCl- magnesium monochloride anion 1ΣC∞v
681 MgCl+ magnesium monochloride cation 1ΣC∞v
682 TiCl Titanium Monochloride 4ΣC∞v
683 ZnF Zinc monofluoride 2ΣC∞v
684 CaBr Calcium monobromide   
685 BeCl- beryllium monochloride anion 1ΣC∞v
686 BeCl+ beryllium monochloride cation 1ΣC∞v
687 BF Boron monofluoride 1ΣC∞v
688 BF- Boron monofluoride anion 2ΠC∞v
689 BF+ Boron monofluoride cation 2ΣC∞v
690 AlF Aluminum monofluoride 1Σ+C∞v
691 AlF- Aluminum monofluoride anion 2ΠC∞v
692 AlF+ Aluminum monofluoride cation 2ΣC∞v
693 BCl- boron monochloride anion 2ΠC∞v
694 BCl+ boron monochloride cation 2ΣC∞v
695 AlCl Aluminum monochloride 1ΣC∞v
696 AlCl- aluminum monochloride anion 2ΠC∞v
697 AlCl+ aluminum monochloride cation 2ΣC∞v
698 ScF Scandium monofluoride 1ΣC∞v
699 BBr Boron monobromide 1ΣC∞v
700 GaF Gallium monofluoride 1ΣC∞v
701 GaF+ Gallium monofluoride cation 2ΣC∞v
702 AlBr Aluminum monobromide   
703 GaCl Gallium monochloride 1ΣGC∞v
704 GaCl+ Gallium monochloride cation 2ΣC∞v
705 GaBr Gallium monobromide   
706 CF Fluoromethylidyne 2ΠC∞v
707 CF- carbon monofluoride anion 3ΣC∞v
708 CF- carbon monofluoride anion 1ΣC∞v
709 CF+ carbon monofluoride cation 1ΣC∞v
710 CCl- carbon monochloride anion 3ΣC∞v
711 CCl+ carbon monochloride cation 1ΣC∞v
712 SiF silicon monofluoride 2ΠC∞v
713 SiF- silicon monofluoride anion 3ΣC∞v
714 SiF+ silicon monofluoride cation 1ΣC∞v
715 SiCl Clorosilylidyne 2ΠC∞v
716 SiCl- silicon monochloride anion 3ΣC∞v
717 SiCl+ silicon monochloride cation 1ΣC∞v
718 CBr Carbon monobromide 2ΠC∞v
719 GeF Germanium monofluoride 2ΠC∞v
720 GeF+ Germanium monofluoride cation 1ΣC∞v
721 GeCl Germanium monochloride 2ΠC∞v
722 GeCl+ Germanium monochloride cation   
723 SiBr Silicon monobromide 2ΠC∞v
724 SiBr+ Silicon monobromide cation   
725 NF nitrogen fluoride 1ΣC∞v
726 NF- nitrogen monofluorine anion 2ΠC∞v
727 NF+ nitrogen monofluoirde cation 2ΠC∞v
728 NCl nitrogen monochloride 3ΣC∞v
729 NCl nitrogen monochloride 1ΣC∞v
730 NCl- nitrogen monochloride anion 2ΠC∞v
731 NCl+ nitrogen monochloride cation 2ΠC∞v
732 PF phosphorus monofluoride 1ΔC∞v
733 PF- phosphorus monofluoride anion 2ΠC∞v
734 PF+ phosphorus monofluoride cation 2ΠC∞v
735 PCl phosphorus chloride 1ΣC∞v
736 PCl- phosphorus monochloride anion 2ΠC∞v
737 PCl+ phosphorus monochloride cation 2ΠC∞v
738 AsF Arsenic monofluoride 3ΣC∞v
739 AsF Arsenic monofluoride 1ΔC∞v
740 NBr nitrogen monobromide 3Σ-C∞v
741 AsCl Arsenic monochloride 3ΣC∞v
742 PBr Phosphorus monobromide   
743 FO Oxygen monofluoride 2ΠC∞v
744 FO- flourine oxide anion 1ΣC∞v
745 FO+ fluorine monoxide cation 3ΣC∞v
746 ClO Monochlorine monoxide 2ΠC∞v
747 ClO- chlorine monoxide anion 1ΣC∞v
748 ClO+ chlorine monoxide cation 3ΣC∞v
749 ClO+ chlorine monoxide cation 1ΣC∞v
750 SF Monosulfur monofluoride 2ΠC∞v
751 SF- sulfur monofluoride anion 1ΣC∞v
752 SF+ sulfur monofluoride cation 3ΣC∞v
753 SF+ sulfur monofluoride cation 1ΣC∞v
754 SCl sulfur monochloride 2ΠC∞v
755 SCl- sulfur monochloride anion 1ΣC∞v
756 SCl+ sulfur monochloride cation 3ΣgC∞v
757 SCl+ sulfur monochloride cation 1ΣC∞v
758 BrO Bromine monoxide 2ΠC∞v
759 BrO- Bromine monoxide anion 1ΣC∞v
760 BrO+ Bromine monoxide cation   
761 SeF Selenium monofluoride 2ΠC∞v
762 SBr Sulfur monobromide radical   
763 SBr+ Sulfur monobromide cation   
764 SeCl Selenium monochloride 2ΠC∞v
765 SeBr Selenium monobromide   
766 BrCl Bromine monochloride 1ΣC∞v
767 F2 Fluorine diatomic 1ΣgD∞h
768 F2- flourine diatomic anion 2ΣuD∞h
769 F2+ flourine diatomic cation 2ΠgD∞h
770 ClF Chlorine monofluoride 1Σ+C∞v
771 ClF- clorine monofluoride anion 2ΣC∞v
772 ClF+ clorine monofluoride cation 2ΠC∞v
773 Cl2 Chlorine diatomic 1ΣgD∞h
774 Cl2- chlorine diatomic anion 2ΣuD∞h
775 Cl2+ chlorine diatomic cation 2ΠgD∞h
776 BrF Bromine monofluoride 1ΣC∞v
777 BrF- bromine fluoride anion 2ΣC∞v
778 BrF+ bromine fluoride cation 2ΠC∞v
779 BrCl- bromine chloride anion 2ΣC∞v
780 BrCl+ bromine chloride cation 2ΠC∞v
781 Br2 Bromine diatomic 1ΣgD∞h
782 Br2- bromine diatomic anion 2ΣuD∞h
783 Br2+ bromine diatomic cation 2ΠgD∞h
784 HCF Fluoromethylene 1A'Cs
785 HCF Fluoromethylene 3A"Cs
786 HCCl Chloromethylene 1A'Cs
787 HCCl Chloromethylene 3A"Cs
788 HSiF fluorosilylene   
789 HSiCl Chlorosilylene   
790 HSiBr monobromosilylene   
791 CHBr bromomethylene 1A'Cs
792 CHBr bromomethylene 3A"Cs
793 HOF Hypofluorous acid 1A'Cs
794 HOCl hypochlorous acid 1A'Cs
795 HOCl+ hypochlorous acid cation   
796 HOBr Hypobromous acid 1A'Cs
797 HOBr+ Hypobromous acid cation 2A"Cs
798 F2H+ Fluorine, protonated 1A'Cs
799 FHF- Hydrogen difluoride anion 1ΣgD∞h
800 ClFH+ Chlorine fluoride, F-protonated   
801 FClH+ Chlorine fluoride, Cl-protonated   
802 Cl2H+ Chlorine, protonated 1A'Cs
803 CH2Br bromomethyl radical 2A'Cs
804 CH2Br bromomethyl radical   
805 CH2F fluoromethyl radical 2ACs
806 CH2F+ fluoromethyl cation   
807 CH2Cl+ chloromethyl cation   
808 CH2Cl chloromethyl radical 2A'Cs
809 CH2Cl chloromethyl radical 2B1C2v
810 NH2F monofluoroamine 1A'Cs
811 NH2Cl chloramine 1A'Cs
812 CH3F+ methyl fluoride cation   
813 CD3F methylfluoride-d3 1A1C3v
814 CH3F Methyl fluoride 1A1C3v
815 CD3Cl methyl chloride d3 1A1C3v
816 CH3Cl Methyl chloride 1A1C3v
817 CH3Cl+ Methyl chloride cation   
818 SiH3F monofluorosilane 1A1C3v
819 SiH3Cl chlorosilane 1A1C1
820 CH3Br methyl bromide 1A1C3v
821 GeH3F monofluorogermane   
822 GeH3Cl monochlorogermane   
823 SiH3Br bromosilane 1A1C3v
824 NH3Cl+ protonated monochloroammonia   
825 CH3ClH+ methyl chloride, protonated   
826 NH4Cl Ammonium chloride   
827 LiNe+ Lithium Neon cation   
828 Ne2 Neon diatomic 1ΣgD∞h
829 Ne2+ Neon diatomic cation 2ΣuD∞h
830 Ar2 Argon diatomic 1SgD∞h
831 Ar2+ Argon diatomic cation 2ΣuD∞h
832 Li3 Lithium trimer 2B2C2v
833 Li3+ Lithium trimer cation 1A1'D3h
834 C3 carbon trimer 1ΣgD∞h
835 C3 carbon trimer 1A1C2v
836 C3+ carbon trimer cation 2ΣuD∞h
837 SiC2 Silicon dicarbide   
838 C3H3 cyclopropenyl radical 2A'Cs
839 C3H3- Propargyl anion 1A'Cs
840 C3H3+ Propargyl cation 1A1C2v
841 C3H4 cyclopropene 1A1C2v
842 CH2CCH2 allene 1A1D2d
843 CH3CCH propyne 1A'C3v
844 C3H5 Allyl radical 2A2C2v
845 C3H5 Allyl radical 2A"Cs
846 C3H5+ Allyl cation 1A1C2v
847 CH3CHCH 1-propenyl radical 2A'Cs
848 C3H6 Cyclopropane 1A1'D3h
849 CH2CHCH3 Propene 1A'Cs
850 C3H7 n-Propyl radical 2A"C1
851 C3H7+ cyclopropane, protonated   
852 CH3CHCH3 Isopropyl radical 2AC2
853 CH3CHCH3+ Isopropyl cation 1AC2
854 C3H8 Propane 1A1C2v
855 Si3H8 trisilane   
856 LiCN lithium cyanide 1ΣC*V LiCN
857 LiCN lithium cyanide 1A'Cs
858 LiCN lithium cyanide 1ΣC*V LiNC
859 NaCN Sodium Cyanide 1ΣC∞v
860 NaCN Sodium Cyanide 1ACs
861 NaCN Sodium Cyanide 1ΣC∞v
862 ZnCN Zinc monocyanide 2ΣC∞v
863 ZnNC Zinc isocyanide 2ΣC∞v
864 AlCN Aluminum monocyanide   
865 AlNC Aluminum isocyanide   
866 CN2 3H-Diazirin-3-ylidene 1A1C2v
867 CNN Diazocarbene   
868 NCN Cyanoimidogen 3ΣgD∞h
869 NCN Cyanoimidogen 1ΣgD∞h
870 N3 azide radical 2ΠgD∞h
871 N3+ azide cation 3ΣgD∞h
872 N3+ azide cation 3ΣC∞v
873 HCCN cyanomethylene 3A"Cs
874 HCCN cyanomethylene 3ΣC∞v
875 HCCN cyanomethylene   
876 HN3 hydrogen azide 1A'Cs
877 HN3+ Hydrazoic acid cation   
878 HNCNH diiminomethane 1AC2
879 NH2CN cyanamide 1A1C2v
880 HNNNH+ 1,2-Triazadienium   
881 NH2NN+ hydrazoic acid, protonated   
882 CH3CN Acetonitrile 1A1C3v
883 CH3CN- acetonitrile anion 2EC3v
884 CH3CN- acetonitrile anion 2A'Cs
885 CH3CN+ Acetonitrile cation 2A"Cs
886 CHNCH2 2H-Azirine   
887 CHNHCH 1H-Azirine   
888 H2CCNH Ethenimine   
889 H2CNCH methyleneaminomethylene   
890 HCCNH2 Ethynamine   
891 HCNCH2+ 2H-Azirine cation   
892 HNCNH2+ diiminomethane, protonated 1A'Cs
893 NCNH3+ Cyanamide, protonated 1A1C3v
894 NH2CNH+ cyanamide, cn protonated   
895 NH3CN+ cyanamide, amine protonated   
896 CH2CHNH vinylazine 2A"CS cis
897 CH2CHNH vinylazine 2A"CS trans
898 CH3CHN methylmethaniminyl radical 2A'Cs
899 CH3CHNH ethanimine 1A'CS NH down
900 C2H5NH+ Protonated Aziridine 1A1C2v
901 C2H6N+ aziridine, protonated 1A1C2v
902 NH2CH2NH2 diaminomethane 1A1C2v
903 CH3CH2NH2 Ethylamine   
904 CH3PHCH3 dimethylphosphine 1A'Cs
905 (CH3)2NH2+ dimethylammonium cation 1A1C2v
906 CH3CH2NH3+ ethylamine, protonated 1A'Cs
907 Li2O dilithium oxide 1ΣgD∞h
908 Li2O+ dilithium oxide cation 2ΠD∞h
909 Li2S dilithium sulfide 1ΣGD∞h
910 Li2S dilithium sulfide 1A1C2v
911 Na2O disodium monoxide 1ΣgLinear
912 Na2S Sodium sulfide   
913 Na2S Sodium sulfide   
914 LiO2 Lithium dioxide   
915 NaO2 Sodium superoxide   
916 CCO Dicarbon monoxide 3ΣC∞v
917 CCO Dicarbon monoxide 1ΠC∞v
918 NCO isocyanato radical 2ΠC∞v
919 BO2- Boron dioxide anion 1ΣgD∞h
920 BO2+ Boron dioxide cation 3ΣgD∞h
921 N2O Nitrous oxide 1ΣC∞v
922 N2O- Nitrous oxide anion 2A'Cs
923 N2O+ Nitrous oxide cation 2ΠC∞v
924 NNS Nitrogen sulfide 1ΣC∞v
925 PPO Phosphorus oxide phosphide 1ΣC∞v
926 CO2 Carbon dioxide 1ΣgD∞h
927 CO2- Carbon dioxide anion 2A1C2v
928 CO2+ Carbon dioxide cation 2ΠgD∞h
929 CO2+ Carbon dioxide cation 2ΠC∞v
930 OCS Carbonyl sulfide 1ΣC∞v
931 OCS+ Carbonyl sulfide cation 2ΠC∞v
932 CS2 Carbon disulfide 1ΣgD∞h
933 CS2- Carbon disulfide anion 2A1C2v
934 CS2+ Carbon disulfide cation 2ΠD∞h
935 TiO2 Titanium dioxide 1A1C2v
936 SiS2 Silicon disulfide 1ΣGD∞h
937 GeO2 Germanium dioxide 1ΣgD∞h
938 OCSe Carbonyl selenide 1ΣC∞v
939 SCSe Carbon sulfide selenide   
940 GeS2 Germanium disulfide 1ΣGD∞h
941 CSe2 Carbon diselenide 1A1D∞h
942 NO2 Nitrogen dioxide 2A1C2v
943 NO2- Nitrogen dioxide anion 1A1C2v
944 NO2+ Nitrogen dioxide cation 1ΣGD∞h
945 NSO sulfinyl amidogen   
946 PO2+ Phosphorus dioxide cation 1ΣGD∞h
947 SNO Nitrogen oxide sulfide   
948 AsO2 Aresenic dioxide 2A1C2v
949 O3 Ozone 1A1Cs
950 O3- Ozone anion 2B1C2v
951 O3+ Ozone cation 2A1C2v
952 SO2 Sulfur dioxide 1A1C2v
953 SO2- Sulfur dioxide anion 2B1C2v
954 SO2+ Sulfur dioxide cation 2A1C2v
955 SSO Disulfur monoxide 1A'Cs
956 S3 Sulfur trimer 1A1C2v
957 S3 Sulfur trimer   
958 S3- Sulfur trimer anion 2B1C2v
959 S3+ Sulfur trimer cation 2B2C2v
960 SeO2 Selenium dioxide 1A1C2v
961 SeO2+ Selenium dioxide cation 2A1C2v
962 HCCO ketenyl radical 2ΠC∞v
963 HCCO ketenyl radical 2A"Cs
964 HCNO fulminic acid 1ΣC∞v
965 HCNO fulminic acid 1A'Cs
966 HNCS Isothiocyanic acid   
967 HNCS Isothiocyanic acid   
968 HSCN thiocyanic acid 1A'Cs
969 HNNO+ Nitrous oxide, N-protonated 1A'Cs
970 NNOH+ Nitrous Oxide, O-protonated 1A'Cs
971 HCOO formate neutral radical 2A'Cs
972 HOCO Hydrocarboxyl radical 1A'cis
973 HOCO Hydrocarboxyl radical 1A'trans
974 HOCO+ Hydrocarboxyl cation 1A'Cs
975 HNO2+ nitrous acid cation 2A'Cs
976 O3H+ protonated ozone 1A'Cs
977 O3H+ protonated ozone   
978 SO2H+ protonated sulfur dioxide 1A'Cs
979 C2H2O Oxirene 1A1C2v
980 CH2CO Ketene 1A1C2v
981 CH2CO+ Ketene cation 2B1C2v
982 HCCOH ethynol 1A'Cs
983 CH2CS Thioketene   
984 Be(OH)2 Beryllium hydroxide   
985 Be(OH)2 Beryllium hydroxide   
986 Mg(OH)2 Magnesium dihydroxide 1AC2
987 Mg(OH)2 Magnesium dihydroxide 1ΣgD∞h
988 NH2NO Nitrosamide 1AC1
989 H2COO Dioxymethyl radical 2A'Cs
990 H2COO+ dioxymethyl cation 2A'Cs
991 HCOOH Formic acid 1A'Cs
992 HCOOH Formic acid   
993 H2O3 Hydrogen trioxide 1AC2
994 HSSSH trisulfane 1AC2
995 HSSSH trisulfane 1A'Cs
996 NaOCH3 Sodium methoxide 1A1C3v
997 CH2BOH hydroxy(methylene)borane 1A'Cs
998 BH3CO Borane carbonyl 1A1C3v
999 CH3BO Borane, methyloxo- 1A1C3v
1000 CH2COH+ ketene, protonated   
1001 CH3CO+ acetyl cation 1A1C3v
1002 CH2NOH formaldoxime 1A'Cs
1003 CH3NO nitrosomethane 1A'Cs
1004 CHONH2 formamide 1A'Planar
1005 CHONH2 formamide 1ANon-Planar
1006 CNOH3 1,2-oxaziridine 1AC1
1007 HOCHNH hydroxymethylimine 1A'CS H all up
1008 HOCHNH hydroxymethylimine 1A'CS OH down
1009 HOCHNH hydroxymethylimine 1A'CS CH up
1010 CHSNH2 thioformamide   
1011 NHCHSH Methanimidothioic acid   
1012 CH2OOH CH2OOH radical 2AC1
1013 CH3OO- methylperoxy anion 1A'Cs
1014 CH3OO+ methylperoxy cation 1A'Cs
1015 C2H4O Ethylene oxide 1A1C2v
1016 C2H4O+ ethylene oxide cation   
1017 CH3CHO Acetaldehyde 1A'Cs
1018 CH3CHO+ acetaldehyde cation   
1019 H2COCH2+ Methyl, (methyleneoxoniumyl)-   
1020 C2H4S Thiirane 1A1C2v
1021 CH2CHSH Ethenethiol   
1022 CH3CHS Thioacetaldehyde 1A'C1
1023 H2CONH2+ protonated formamide 1A'Cs
1024 NH2CHOH+ Formamide, O-protonated   
1025 CH2(OH)2 methanediol 1AC2
1026 CH3SSH Hydrogen methyl disulfide   
1027 HSCH2SH Methanedithiol   
1028 C2H4OH+ ethylene oxide, protonated 1A'Cs
1029 CH2CH2OH 2-hydroxy ethyl radical 2A'Cs
1030 CH2CH2OH 2-hydroxy ethyl radical 2AC1
1031 CH3CH2O Ethoxy radical 2A'Cs
1032 CH3CHOH 1-hydroxy-ethyl radical 2AC1
1033 CH3CHOH+ acetaldehyde, protonated 1A'Cs
1034 CH3OCH2 methoxymethyl radical 2AC1
1035 NH2CH2OH aminomethanol   
1036 CH3CH2SH ethanethiol 1A'Cs
1037 CH3CH2SH ethanethiol 1AC1
1038 CH3SCH3 Dimethyl sulfide 1A1C2v
1039 CH3SCH3+ dimethyl sulfide cation   
1040 CH3SeCH3 dimethylselenide 1A1C2v
1041 CuF2 Copper difluoride 2ΠgD∞h
1042 CNF iso cyanogen fluoride 1ΣC∞v
1043 BrCN Cyanogen bromide 1ΣC∞v
1044 FBO Boron monofluoride monoxide   
1045 BeF2 Beryllium fluoride 1ΣgD∞h
1046 MgF2 Magnesium fluoride 1ΣgD∞h
1047 BeCl2 Beryllium chloride 1ΣgD∞h
1048 CaCl2 Calcium Chloride 1ΣgD∞h
1049 BeBr2 Beryllium bromide   
1050 CaBr2 Calcium dibromide   
1051 FCO Carbonyl fluoride 2A'Cs
1052 FCO+ Carbonyl fluoride cation 1ΣC∞v
1053 ClCO carbonyl monochloride 2A'Cs
1054 BF2 Boron difluoride radical 2A1C2v
1055 FNO Nitrosyl fluoride 1A'Cs
1056 ClNO Nitrosyl chloride 1A'Cs
1057 FNS Thionitrosyl fluoride 1A'Cs
1058 FSN Thiazyl fluoride 1A'Cs
1059 OPCl Phosphorus oxychloride   
1060 BrNO Nitrosyl bromide 1A'Cs
1061 CF2 Difluoromethylene 1A1D∞h
1062 CF2 Difluoromethylene 3B1C2v
1063 CF2- Difluoromethylene anion 2B1C2v
1064 CF2+ Difluoromethylene cation 2A1C2v
1065 CFCl chlorofluoromethylene 1A'Cs
1066 SiF2 Silicon difluoride 1A1C2v
1067 SiF2 Silicon difluoride 3B1C2v
1068 SiF2+ Silicon difluoride cation 2A1C2v
1069 CCl2- dichloromethylene anion 2B1C2v
1070 CCl2+ dichloromethylene cation 2A1C2v
1071 GeF2 Germanium difluoride 1A1C2v
1072 GeCl2 Germanium dichloride 1A1C2v
1073 CBr2 dibromomethylene 1A1C2v
1074 CBr2 dibromomethylene 3B1C2v
1075 FOO+ Fluorine dioxide cation   
1076 ClOO+ chloroperoxy cation 1A'Cs
1077 OClO Chlorine dioxide 2B1D∞h
1078 OClO- Chlorine dioxide anion 1A'Cs
1079 OClO+ Chlorine dioxide cation 1A1C2v
1080 ClSO Sulfur chloride oxide 2A"Cs
1081 BrOO Bromine dioxide   
1082 OBrO Bromine dioxide radical 2B1C2v
1083 NF2+ Difluoroamino cation 1A1C2v
1084 PF2 Phosphorus difluoride   
1085 PF2+ Phosphorus difluoride cation   
1086 FClO chlorosyl fluoride 1A'Cs
1087 ClOF Chlorine hypofluorite 1A'Cs
1088 SF2 sulfur difluoride 1A1C2v
1089 SF2- sulfur difluoride anion 2A'Cs
1090 SF2- sulfur difluoride anion 2ΠD∞h
1091 SF2+ sulfur difluoride cation 2B1C2v
1092 SCl2 Sulfur dichloride 1A1C2v
1093 SeF2 Selenium difluoride   
1094 BrOCl Bromine hypochlorite 1A'Cs
1095 SeCl2 Selenium Dichloride   
1096 SBr2 Sulfur dibromide   
1097 SeBr2 Selenium dibromide   
1098 BrOBr Bromine oxide 1A1C2v
1099 F3- trifluoride anion 1ΣgD∞h
1100 Cl3- trichloride anion 1ΣgD∞h
1101 Br3- tribromide anion   
1102 SFCl Sulfur chloride fluoride   
1103 HCCF Fluoroacetylene 1ΣC∞v
1104 HCCCl Chloroacetylene 1ΣC∞v
1105 HCCBr bromoacetylene 1ΣC∞v
1106 HFCO+ formyl fluoride cation 2A'Cs
1107 COHCl Formyl chloride 1A'Cs
1108 COHBr Formyl bromide 1A'Cs
1109 CHCl2 dichloromethyl radical 2B1C2v
1110 CHCl2 dichloromethyl radical 2A'Cs
1111 CHF2 difluoromethyl radical 2ACs
1112 CHF2+ difluoromethyl cation   
1113 CHFCl Chlorofluoromethyl radical   
1114 CHFCl+ Chlorofluoromethyl cation   
1115 CHCl2+ dichloromethyl cation   
1116 CHBr2 dibromomethyl radical   
1117 HOClO Chlorous acid 1AC1
1118 NHF2 difluoramine   
1119 NHCl2 dichloroamine   
1120 CH2F2 Methane, difluoro- 1A1C2v
1121 SiH2F2 difluorosilane   
1122 CH2Cl2 Methylene chloride 1A1C2v
1123 CH2BrF Methane, bromofluoro- 1A'Cs
1124 CH2BrCl Methane, bromochloro- 1A'Cs
1125 CH2Br2 dibromomethane 1A1C2v
1126 SiH2Cl2 dichlorosilane 1A1C2v
1127 CH3MgBr Methyl Magnesium Bromide   
1128 CH2CHF Ethene, fluoro- 1A'Cs
1129 CH2FOH fluoromethanol   
1130 CH3OCl methyl hypochlorite 1A'Cs
1131 CH2CH2Cl 2-chloroethyl radical 2A'Cs
1132 CHClCH3 1-chloroethyl radical 2AC1
1133 C2H5Br Ethyl bromide 1A'Cs
1134 KrF2 Krypton difluoride 1ΣGD∞h
1135 B4H10 Tetraborane(10) 1A1C2v
1136 C4 Carbon tetramer 3ΣgD∞h
1137 C4 Carbon tetramer   
1138 C4H2 Diacetylene 1ΣgD∞h
1139 C4H2+ diacetlyene cation 2ΠgD∞h
1140 C4H4 cyclobutadiene 1AgD2h
1141 C4H4 Tetrahedrane   
1142 CH2CHCHCH2 1,3-Butadiene 1AC2
1143 CHCCH2CH3 1-Butyne 1A'Cs
1144 CH3CHCHCH2 methylallyl radical 2A"Cs
1145 C4H8 methylcyclopropane 1A'Cs
1146 CH2CHCH2CH3 1-Butene 1AC1
1147 CH3CH2CH2CH3 Butane 1AgAnti
1148 CH3CH2CH2CH3 Butane 1AGauche
1149 Li3N trilithium nitride 1A'D3h
1150 Li3N trilithium nitride 1A1C3v
1151 C2N2 Cyanogen 1ΣgD∞h
1152 As4 Arsenic tetramer 1A1Td
1153 HCCCN+ Cyanoacetylene cation 2ΠC∞v
1154 H2CNCN cyanamide, methylene   
1155 HNCCNH Ethenediimine   
1156 C3H3N+ acrylonitrile cation 2A"Cs
1157 CH3N3 methyl azide 1A'Cs
1158 NH2CCNH2 Diaminoacetylene 1AC2
1159 NH2CH2CN Aminoacetonitrile 1A'Cs
1160 CH3NHN2+ methyl azide, protonated 1AC1
1161 C2H5CN ethyl cyanide 1A'Cs
1162 CH5N3 Guanidine 1AC1
1163 C4H6 Bicyclo[1.1.0]butane 1A1C2v
1164 CH3NNCH3 (Z)-1,2-Dimethyldiazene 1A1C2v
1165 H2NCHCHNH2 diaminoethylene   
1166 CH6N3+ guanidinium 1A1'D3h
1167 CH6N3+ guanidinium 1A1D3
1168 CH7N3 triaminomethane   
1169 C4H8 cyclobutane 1A1D2d
1170 NH2CH2CH2CH3 1-Propanamine 1A'Cs
1171 P(CH3)3 trimethylphosphine 1A1C3v
1172 N(SiH3)3 trisilylamine   
1173 As(CH3)3 trimethyl arsine 1A1C3v
1174 (CH3)3NH+ protonated trimethyl amine   
1175 C3H7NH3+ n-propylamine, protonated 1A'Cs
1176 Na2O2 disodium dioxide   
1177 C3O Tricarbon monoxide 1ΣC∞v
1178 ONNO NO dimer 1Agtrans C2H
1179 ONNO NO dimer 1A1cis C2V
1180 S2N2 Disulfur dinitride 1AGD2h
1181 CS3-- Carbonotrithioate   
1182 NO3- nitrate anion 1A1'D3h
1183 NO3+ nitrogen trioxide cation 1A1C2v
1184 NO3+ nitrogen trioxide cation 1A1'D3h
1185 SO3 Sulfur trioxide 1A1'D3h
1186 SO3- Sulfur trioxide anion 2A1pyramidal
1187 SO3- Sulfur trioxide anion 2A2"planar
1188 SO3-- Sulfate dianion   
1189 SeO3 selenium trioxide 1A1'D3h
1190 S4 Sulfur tetramer   
1191 S4 Sulfur tetramer   
1192 S4 Sulfur tetramer   
1193 HCO3- bicarbonate anion   
1194 HNO3 Nitric acid 1A'Cs
1195 NH2NO2 nitramide 1A'Cs
1196 C3H2O Propadienal   
1197 C3H2O Propadienal   
1198 C2H2O2 Ethanedial 1AgC2h
1199 H2CO3 Carbonic acid 1A1C2v
1200 H2NO3+ Nitric Acid, Protonated 1A1C2v
1201 H2SO3 Sulfurous acid 1A'Cs
1202 C2H3NO Nitrosoethylene   
1203 CH3NCO methylisocyante   
1204 HOCH2CN cyanomethanol   
1205 CH3NO2 Methane, nitro- 1A'Cs
1206 NH2COOH Carbamic acid 1A'Cs
1207 NH2COOH Carbamic acid 1AC1
1208 H3AlO3 Aluminum hydroxide   
1209 H3CO3+ carbonic acid, protonated 1A'C3h
1210 CH2CHCHO Acrolein 1A'Cs
1211 CH2CHCHO Acrolein   
1212 NH2CONH2 Urea 1AC2
1213 NH2CONH2 Urea 1A'Cs
1214 NH2CONH2 Urea 1A1C2v
1215 NH2COOH2+ Carbamic acid, O-protonated 1AC1
1216 NH3COOH+ protonated Carbamic acid 1A'Cs
1217 CH3COCH2 Acetonyl radical 2A"Cs
1218 CH2C(OH)NH2 1-amino vinyl alchohol   
1219 CH3C(OH)=NH Ethaninidic acid   
1220 CH3CHNOH Acetaldoxime 1A'CS cis
1221 HCONHCH3 N-methylformamide 1A'CS cis
1222 HCONHCH3 N-methylformamide 1A'CS trans
1223 CH3CSNH2 Ethanethioamide   
1224 CH5N2O+ urea, N-protonated 1A'Cs
1225 H2NCOHNH2+ urea, protonated 1A'Cs
1226 C2H5OO ethylperoxy radical 2A'Cs
1227 CH3NNCH3 (E)-1,2-Dimethyldiazene 1AGC2h
1228 C3H5OH Cyclopropanol 1AC1
1229 C3H6O 2-Propen-1-ol 1AC1
1230 C3H6O Acetone enol 1A'Cs
1231 C3H6O Oxetane 1A1C2v
1232 C3H6O Oxetane 1A'Cs
1233 CH3CH2CHO Propanal 1A'Cs
1234 CH3COCH3- acetone anion 2A'Cs
1235 CH3CSCH3 Thioacetone 1A1C2v
1236 HOCH2CH2NH2 monoethanolamine 1AC1 OH in
1237 C3H7OH 1-Propanol   
1238 CH3OC2H5 Ethane, methoxy- 1A'Cs
1239 Li2F2 Lithium fluoride dimer   
1240 C2F2 difluoroacetylene 1ΣgD∞h
1241 C2Cl2+ dichloroacetylene cation 2ΠUD∞h
1242 FNO2 Nitryl fluoride 1A1C2v
1243 FONO Nitrosyl hypofluorite 1A'CS cis
1244 ClONO chlorine nitrite 1A'CS cis
1245 BrONO Bromine nitrite 1A'CS trans
1246 CF2O Carbonic difluoride 1A1C2v
1247 CF2O+ Carbonic difluoride cation   
1248 COFCl Carbonic chloride fluoride 1A'Cs
1249 Cl2CS Thiophosgene 1A1C2v
1250 COBr2 Carbonic dibromide 1A1C2v
1251 BF3 Borane, trifluoro- 1A'D3h
1252 BF3- Borane, trifluoro- anion 2A1C3v
1253 BF3+ boron trifluoride cation 2B2C2v
1254 BF3+ boron trifluoride cation   
1255 AlF3 Aluminum trifluoride 1A1'D3h
1256 BClF2 Chlorodifluoroborane   
1257 ScF3 Scandium trifluoride 1A1'D3h
1258 BCl3 Borane, trichloro- 1A1'D3h
1259 BCl3+ Boron Trichloride cation   
1260 GaF3 Gallium trifluoride 1A1'D3h
1261 GaCl3 Gallium trichloride 1A1'D3h
1262 BBr3 Boron tribromide 1A1'D3h
1263 CF3- Trifluoromethyl anion 1A1C3v
1264 CF3+ Trifluoromethyl cation 1A1'D3h
1265 CF2Cl difluorochloromethyl radical   
1266 SiF3 Silicon trifluoride radical 2A1C3v
1267 SiF3+ Silicon trifluoride cation 1A1'D3h
1268 CFCl2 dichlorofluoromethyl radical   
1269 CCl3+ Trichloromethyl cation 1A1'D3h
1270 CBr3 tribromomethyl radical   
1271 FOOF Perfluoroperoxide 1AC2
1272 ClO2F Chloryl fluoride 1A'Cs
1273 F2SO Thionyl Fluoride 1A'Cs
1274 ClOOCl Dichlorine dioxide 1AC2
1275 SOCl2 thionyl chloride 1A'Cs
1276 SSCl2 Thiothionyl chloride   
1277 NF3 Nitrogen trifluoride 1A1C3v
1278 NF3- Nitrogen trifluoride anion 2A1C3v
1279 NF3- Nitrogen trifluoride anion 2ACs
1280 NF3+ Nitrogen trifluoride cation 2A1C3v
1281 NCl3 nitrogen trichloride 1A1C3v
1282 AsF3 Arsenic trifluoride 1A1C3v
1283 AsCl3 Arsenous trichloride 1A1C3v
1284 NBr3 Nitrogen Tribromide 1A1C3v
1285 PBr3 Phosphorus tribromide 1A1C3v
1286 SF3 Sulfur trifluoride 2A'Cs
1287 ClF3 Chlorine trifluoride 1A1'D3h
1288 ClF3 Chlorine trifluoride 1A1C2v
1289 HClO3 Chloric Acid 1A'Cs
1290 HClO3 Chloric Acid 1AC1
1291 CHF3 Methane, trifluoro- 1A1C3v
1292 SiHF3 trifluorosilane   
1293 CDCl3 trichloromethane-d 1A1C3v
1294 CHBrF2 Methane, bromodifluoro- 1A'Cs
1295 CHFClBr fluorochlorobromomethane 1AC1
1296 CHBrCl2 Methane, bromodichloro- 1A'Cs
1297 CHBr2F dibromofluoromethane   
1298 CHClBr2 Methane, dibromochloro- 1A'Cs
1299 NF3H+ protonated nitrogen trifluoride 1A1C3v
1300 AsF3H+ Arsenic trifluoride, protonated   
1301 C2H2ClF 1-chloro-1-fluoroethylene 1A'Cs
1302 CHFCHCl (E)-1-chloro-2-fluoroethene 1A'Cs
1303 CHFCHClz (Z)-1-Chloro-2-fluoroethene 1A'Cs
1304 CHBrCHBr Ethene, 1,2-dibromo-, (E)-   
1305 CHBrCHBr Ethene, 1,2-dibromo-, (Z)-   
1306 CH2ClCHO chloroacetaldehyde 1AC1 bisecting, trans
1307 CH2ClCHO chloroacetaldehyde 1A'CS eclipsed, cis
1308 C2H4F2 1,2-difluoroethane 1AgC2H anti
1309 C2H4F2 1,2-difluoroethane 1AC2 gauche
1310 CH3CHF2 Ethane, 1,1-difluoro- 1A'Cs
1311 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1A'Cs
1312 CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1AC1
1313 CH2ClCH2Cl Ethane, 1,2-dichloro- 1AC2
1314 CH2BrCH2Cl 1-bromo-2-chloroethane   
1315 CH2BrCH2Cl 1-bromo-2-chloroethane   
1316 CH2BrCH2Br Ethane, 1,2-dibromo- 1AgC2h
1317 CH2BrCH2Br Ethane, 1,2-dibromo- 1AC2
1318 CH2CHCH2F Allyl Fluoride   
1319 CH2CHCH2F Allyl Fluoride   
1320 CH3CHCHF trans-1-Fluoro-1-propene   
1321 CH2FCH2OH 2-fluoroethanol   
1322 CH2ClCH2OH 2-Chloroethanol 1A'Cs
1323 CH2ClCH2OH2+ 2-chloroethanol, protonated 1AC1
1324 CH2FCH2CH3 1-Fluoropropane 1A'Cs
1325 CH2FCH2CH3 1-Fluoropropane   
1326 CH3CHFCH3 2-Fluoropropane 1A'Cs
1327 CH3CHClCH3 Propane, 2-chloro- 1A'Cs
1328 CH3CH2CH2Br n-propyl bromide 1A'Cs
1329 CH3CHBrCH3 i-propyl bromide 1A'Cs
1330 B5H9 pentaborane9   
1331 C5H4 pentatetraene   
1332 C5H5 cyclopentadienyl radical 2B1C2v
1333 C5H6 Propellane 1A1D3h
1334 C5H7 cyclopentenyl radical 2A2C2v
1335 C5H8 1,3-Pentadiene, (Z)- 1A'Cs
1336 C5H8 Bicyclo[1.1.1]pentane   
1337 C5H8 Ethenylcyclopropane 1A'Cs
1338 CH2N4 1H-Tetrazole 1A'Cs
1339 C3H3N2 imidazolyl radical 2B1C2v
1340 C3H3N2- imidizolyl anion 1A1C2v
1341 C4H4N pyrrolide radical 2A2C2v
1342 C4H4N- pyrrolide anion 1A1C2v
1343 C3H4N2 1H-Imidazole 1A'Cs
1344 C3H4N2 2H-Imidazole 1A1C2v
1345 C3H4N2 4H-Imidazole 1A'Cs
1346 C4H5N Pyrrole 1A1C2v
1347 C4H6N+ pyrrole, alpha-protonated 1A'Cs
1348 C4H6N+ pyrrole, beta-protonated 1A'Cs
1349 C4H6N+ pyrrole, protonated 1A1C2v
1350 CH3CH(CH3)CN Propanenitrile, 2-methyl- 1A'Cs
1351 CH3CH2CH2CN Butanenitrile 1A'Cs
1352 NH(C2H5)2 diethylamine 1A'Cs
1353 NC4H12+ tetramethyl ammonium cation 1A1Td
1354 C3O2 Carbon suboxide 1ΣGD∞h
1355 C3O2+ Carbon suboxide cation 2ΠUD∞h
1356 B2O3 diboron trioxide   
1357 B2O3 diboron trioxide   
1358 MgCO3 Magnesium Carbonate 1A1C2v
1359 BeCO3 Beryllium Carbonate 1A1C2v
1360 ONONO Nitrosyl nitrite 1A1C2v
1361 HOONO2 peroxy nitric acid 1AC1
1362 HSO4- bisulfate anion 1A'Cs
1363 C3H2O2 Propiolic acid 1A'Cs
1364 CHOOCHO diformyl ether   
1365 H2SO4 Sulfuric acid 1AC1
1366 H2SeO4 Selenic acid 1AC2
1367 C3H3NO Isoxazole 1A'Cs
1368 C3H3NO Oxazole 1A'Cs
1369 C3H3NS Thiazole   
1370 H3PO4 Phosphoric Acid 1AC3
1371 CH3COCCH 3-butyn-2-one 1A'Cs
1372 C4H4Se selenophene   
1373 C3H4O2 Methyl glyoxal 1A'Cs
1374 HOCHCCHOH allenediol 1AC2
1375 C2H4O3 1,2,3-trioxolane 1A'Cs
1376 HOCH2COOH Hydroxyacetic acid 1ACs
1377 CH3OCH2CN Methoxyacetonitrile 1A'Cs
1378 CH3OCH2CN Methoxyacetonitrile 1AC1
1379 CH3SO2NH2 methanesulfonamide 1A'Cs
1380 CH2CHOCHCH2 Vinyl ether 1AC1
1381 CH2CHSCHCH2 Divinyl sulfide   
1382 CH3CH2COOH Propanoic Acid 1A'Cs
1383 HCOOC2H5 Ethyl formate 1A'Cs
1384 C2H6O2S Dimethyl sulfone 1A1C2v
1385 C4H8S Thiophene, tetrahydro- 1AC1
1386 C4H10O 1-Butanol 1A'Cs
1387 C4H10O Methyl propyl ether 1AC1
1388 C(CH3)3SH 2-Propanethiol, 2-methyl- 1A'Cs
1389 C4H9SH 1-Butanethiol   
1390 ClONO2 Chlorine nitrate 1A'Cs
1391 BrONO2 Bromine nitrate 1A'Cs
1392 SO2F2 Sulfuryl fluoride 1A1C2v
1393 CF3Cl Methane, chlorotrifluoro- 1A1C3v
1394 CF2Cl2 difluorodichloromethane 1A1C2v
1395 TiF4 Titanium tetrafluoride 1A1Td
1396 CF3Br Bromotrifluoromethane 1A1C3v
1397 GeF4 Germanium tetrafluoride 1A1Td
1398 CBrClF2 Methane, bromochlorodifluoro- 1A'Cs
1399 CBrCl2F bromodichlorofluoromethane   
1400 CBrCl3 Methane, bromotrichloro- 1A1C3v
1401 CBr2F2 Methane, dibromodifluoro- 1A'C2v
1402 GeCl4 Germanium Tetrachloride 1A1Td
1403 CBr2ClF dibromochlorofluoromethane   
1404 CBr2Cl2 dibromodichloromethane 1A1C2v
1405 CFBr3 fluorotribromomethane 1A1C3v
1406 CBr3Cl tribromochloromethane 1A1C3v
1407 CBr4 Carbon tetrabromide 1A1Td
1408 SiBr4 Silicon tetrabromide 1A1Td
1409 GeBr4 Germanium tetrabromide   
1410 ClOF3 Chlorine trifluoride oxide 1A'Cs
1411 SF4 Sulfur tetrafluoride 1A1C2v
1412 SeF4 Selenium tetrafluoride   
1413 SCl4 Sulfur tetrachloride   
1414 HClO4 perchloric acid 1ACs
1415 CF3OH trifluoromethanol 1A'Cs
1416 CH2ClCCCl 1,3-dichloropropyne   
1417 CHCl2CCH 3,3-dichloropropyne   
1418 CHCl2CHO dichloroacetaldehyde 1AC1
1419 CHCl2CHO dichloroacetaldehyde   
1420 PF3CH2 phosphorane, trifluoromethylene- 1A'Cs
1421 CHF2CH2F Ethane, 1,1,2-trifluoro 1AC1
1422 CHF2CH2F Ethane, 1,1,2-trifluoro 1A'Cs
1423 CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1A'Cs
1424 SiCl3CH3 methyltrichlorosilane 1A1C3v
1425 SiH3CCl3 (trichloromethyl)silane 1A1C3v
1426 CH2CClCHCH2 1,3-Butadiene, 2-chloro-   
1427 CH2FCH2CH2F 1,3-difluoropropane   
1428 CH2ClCHCHCH3 2-Butene, 1-chloro- 1A'Cs
1429 CH2ClCHCHCH3 2-Butene, 1-chloro- 1AC1
1430 C2H2N2O Furazan   
1431 CF3PH2 phosphine, (trifluoromethyl)- 1A'Cs
1432 NH3BF3 Amminetrifluoroboron 1A1C3v
1433 C6H2 hexatriyne 1ΣgD∞h
1434 C6H5- phenyl anion 1A1C2v
1435 C6H6 Prismane   
1436 C6H6 1,2,4,5-Hexatetraene 1AgC2h
1437 C6H6 Benzvalene 1A1C2v
1438 C6H6 Dewar Benzene   
1439 C6H6 Hexa-1,5-diene-3-yne 1AgC2h
1440 C6H6 Trimethylenecycopropane 1A'D3h
1441 C6H7+ benzene, protonated 1A1C2v
1442 C6H8 (E)-hexa-2,3,4-triene 1A'C2h
1443 C6H10 1,5-Hexadiene 1AgC2
1444 C6H10 3-Hexyne 1A1C2v
1445 C6H12 (E)-hex-3-ene 1AGCi
1446 C6H12 (Z)-hex-3-ene 1AC2
1447 C6H12 hex-1-ene 1A'Cs
1448 N3P3 1,3,5,2,4,6-Triazatriphosphorine   
1449 C4H2N2 Fumaronitrile 1AgC2h
1450 C5H6N+ Pyridinium 1A1C2v
1451 Na2CO3 Sodium Carbonate 1A1C2v
1452 C2O4-- oxalate anion 1A1D2d
1453 MgSO4 Magnesium Sulfate 1A1C2v
1454 N2O4 Dinitrogen tetroxide 1AgD2d
1455 C3H2O3 vinylene carbonate   
1456 C2H2O4 Oxalic Acid 1AgC2h
1457 C2H4N2S2 Ethanedithioamide 1AGC2h
1458 C2H4CO3 Ethylene carbonate 1A1C2v
1459 C2H4CO3 Ethylene carbonate 1AC2
1460 C2H5NO3 Nitric acid, ethyl ester 1A'C1
1461 C5H6O 2H-Pyran   
1462 C5H6O 3-Methylfuran 1A'Cs
1463 C5H6O Pentadienal   
1464 C4H6O2 γ–Butyrolactone 1AC1
1465 C4H6O2 Crotonic Acid 1A'Cs
1466 C3H6O3 1,3,5-Trioxane 1A1C1
1467 C3H6S3 1,3,5-Trithiane 1A1C3v
1468 C3H7ONO Propyl nitrite 1A'Cs
1469 C5H8O Cyclopentanone 1AC2
1470 C5H8O Methyl cyclopropyl ketone 1A'Cs
1471 NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1AC2
1472 C4H8O2 Ethyl acetate 1A'Cs
1473 C5H10O 2-methylbutyraldehyde 1AC1
1474 C5H10O 3-Pentanone 1A1C2v
1475 C4F2 difluorobutadiyne   
1476 ClCOClCO Oxalyl chloride 1AGC2h
1477 B2Cl4 Diboron tetrachloride 1A1D2
1478 C2ClF3 Ethene, chlorotrifluoro-   
1479 CF2CCl2 difluorodichloroethylene 1A1C2v
1480 CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 1AGC2h
1481 CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 1A1C2v
1482 C2Br4 tetrabromoethene   
1483 CF3OF Trifluoromethylhypofluorite 1A'Cs
1484 SiF5- silicon pentafluoride anion   
1485 SOF4 Sulfur tetrafluoride oxide 1A1C2v
1486 AsF5 Arsenic pentafluoride 1A1'D3h
1487 SF5 Sulfur pentafluoride 2A1C4v
1488 SF5+ pentafluoro sulfur cation 1A1'D3h
1489 CF3CHO trifluoroacetaldehyde 1A'Cs
1490 CCl3CHO trichloroacetaldehyde 1A'Cs
1491 CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1AGCi
1492 CHF2CHF2 1,1,2,2-tetrafluoroethane 1AGC2h
1493 CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1A'Cs
1494 CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1AC2
1495 CH2ClCCl3 1,1,1,2-tetrachloroethane   
1496 CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-   
1497 CH2BrCBr3 1,1,1,2-tetrabromo ethane   
1498 CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1A'Cs
1499 CF3COOH trifluoroacetic acid 1A'Cs
1500 C4H3ClO Furan, 2-chloro 1A'Cs
1501 C4H3ClO Furan,3-chloro 1A'Cs
1502 C4H8O2 Butanoic acid 1AC1
1503 C7H7 cycloheptatrienyl radical 2A2C2v
1504 C7H7+ cycloheptatrienyl cation 1A1'D7h
1505 CH(CN)3 tricyanomethane   
1506 HN=C=C(CN)2 Dicyanoketenimine   
1507 C6H6O 2,5-Cyclohexadienone 1A1C2v
1508 C5H8O2 Acetylacetone 1AC2
1509 C7H10 Norbornene   
1510 F2CCCF2 tetrafluoroallene   
1511 CF3COO- trifluoro acetate anion 1A'Cs
1512 CF3COF trifluoroacetyl fluoride 1A'Cs
1513 PF6 Hexafluorophosphate neutral 2B2C2v
1514 PF6- Hexafluorophosphate ion 1A1GOh
1515 SF6 Sulfur Hexafluoride 1A1GOh
1516 SeF6 Selenium hexafluoride 1A1GOh
1517 SF5Cl sulfur chloropentafluoride 1A1C4v
1518 CF3CHF2 pentafluoroethane 1A'Cs
1519 C8H6 Calicene 1A1C2v
1520 C8H14 Bicyclo[2.2.2]octane 1A1'D3h
1521 S4N4 Tetrasulfur tetranitride   
1522 C6H5CHO benzaldehyde 1A'Cs
1523 C4F4 tetrafluorcyclobutadiene 1A1GD4h
1524 C4F4 tetrafluorcyclobutadiene 1AGC2h
1525 Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 1AGD2h
1526 CF3CF2Cl pentafluorochloroethane 1A'Cs
1527 CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane 1AgC2h
1528 C2Cl6 hexachloroethane 1A1gD3d
1529 C6H4F2 1,4-difluorobenzene 1AgD2h
1530 C6H4Cl2 1,4-dichlorobenzene   
1531 C6H5NO nitrosobenzene 1A'Cs
1532 C9H20 Nonane 1A1C2v
1533 C(CN)4 tetracyanomethane 1A1Td
1534 CH3COC6H5 acetophenone 1AC1
1535 C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- 1A1'D3h
1536 C3F6 hexafluoropropene   
1537 C8H18O 1-Octanol   
1538 C10H8 naphthalene 1AgD2h
1539 C10H10 bullvalene   
1540 B12H12-- Dodecahydrododecaborate(2-)   
1541 C12H8 biphenylene 1AgD2h
1542 S2F10 disulphur decafluoride   
1543 C6H5COC6H5 benzophenone 1AC2

Species NOT done yet
count Species Name file name problem
1 D- Deuterium atom anion d-  
2 D+ Deuterium atom cation d+  
3 HeH Helium hydride heh  
4 Na+ Sodium atom cation na+  
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 Be- Beryllium atom anion be-  
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 B- Boron atom anion b-  
24 AlH4- Aluminum tetrahydride anion alh4-  
25 C- Carbon atom anion c-  
26 Ti Titanium atom ti  
27 Ti- Titanium atom anion ti-  
28 Ti+ Titanium atom cation ti+  
29 Sn Tin atom sn  
30 Sn+ Tin cation sn+  
31 SnH4 Stannane snh4  
32 Sb Antimony atom sb  
33 SbH Antimony monohydride sbh  
34 SbH3 Stibine sbh3  
35 Cr Chromium atom cr  
36 Te Tellurium atom te  
37 Te+ Tellurium atom cation te+  
38 CrH Chromium hydride crh  
39 TeH Telluryl radical teh  
40 H2Te Hydrogen Telluride h2te  
41 Mn Manganese atom mn  
42 I Iodine atom iodine  
43 I- Iodine atom anion iodine-  
44 I+ Iodine atom cation iodine+  
45 HI Hydrogen iodide hi  
46 HI+ Hydrogen iodide cation hi+  
47 H2F+ dihydrogen fluoride cation h2f+  
48 H2I+ Iodonium h2i+  
49 Fe Iron atom fe  
50 Xe Xenon atom xe  
51 XeH+ Xenon, protonated xeh+  
52 Co Cobalt atom cobalt  
53 Ni Nickel atom ni  
54 LiK Lithium Potassium lik  
55 NaK Sodium Potassium nak  
56 NaK+ Sodium Potassium diatomic cation nak+  
57 K2 Potassium diatomic k2  
58 Cu2 Copper diatomic cu2  
59 Al2 Aluminum diatomic al2  
60 BC+ boron monocarbide cation bc+  
61 ZnCH2 Zinc methylene znch2  
62 CCH2 vinylidene vinylidene  
63 CuCH3 monomethyl copper cuch3  
64 ZnCH3 Zinc monomethyl znch3  
65 CH2SiH2 silaethylene ch2sih2  
66 C2H5+ Ethyl cation c2h5+  
67 CH3SiH3 methyl silane ch3sih3  
68 CP Carbon monophosphide cp  
69 SiN Silicon nitride sin  
70 TiN Titanium mononitride tin  
71 SbN Antimony nitride sbn  
72 HNB hydrogen nitrogen boron hnb  
73 HNC hydrogen isocyanide hnc  
74 HCP Phosphaethyne hcp  
75 NNH Dinitrogen monohydride nnh  
76 HPO Hydrogen phosphorus oxide hpo  
77 P2H4 Diphosphine p2h4  
78 CH3PH2 Methyl phosphine ch3ph2  
79 LiO- lithium oxide anion lio-  
80 NaO- sodium oxide anion nao-  
81 KO Potassium monoxide ko  
82 KO+ Potassium monoxide cation ko+  
83 CuO Copper Monoxide cuo  
84 BeS beryllium sulfide bes  
85 MgO magnesium oxide mgo  
86 MgS magnesium sulfide mgs  
87 ZnO zinc monoxide zno  
88 AlO Aluminum monoxide alo  
89 BS boron sulfide bs  
90 AlS Aluminum sulfide als  
91 CSe+ Carbon monoselenide cation cse+  
92 SeS+ selenium monosulfide cation ses+  
93 TeO Tellurium monoxide teo  
94 Te2 Tellurium diatomic te2  
95 NaOH sodium hydroxide naoh  
96 KOH Potassium hydroxide koh  
97 MgOH magnesium hydroxide mgoh  
98 CaOH Calcium monohydroxide caoh  
99 CH3O Methoxy radical ch3o  
100 CH3S thiomethoxy ch3s  
101 CH3SeH Methane selenol ch3seh  
102 H2ONH3 Water Ammonia Dimer h2onh3  
103 KF Potassium Fluoride kf  
104 KCl Potassium Chloride kcl  
105 CuF Copper monofluoride cuf  
106 CuCl Copper monochloride cucl  
107 NaBr Sodium Bromide nabr  
108 KBr Potassium Bromide kbr  
109 LiI Lithium Iodide lii  
110 NaI Sodium Iodide nai  
111 KI Potassium Iodide ki  
112 BeF Beryllium monofluoride bef  
113 BeCl beryllium monochloride becl  
114 MgF Magnesium monofluoride mgf  
115 CaF Calcium monofluoride caf  
116 MgCl magnesium monochloride mgcl  
117 CaCl calcium monochloride cacl  
118 ZnF- Zinc monofluoride anion znf-  
119 ZnF+ Zinc monofluoride cation znf+  
120 ZnCl Zinc monochloride zncl  
121 BCl boron monochloride bcl  
122 AlI Aluminum monoiodide ali  
123 CCl carbon monochloride ccl  
124 NF nitrogen fluoride nf  
125 PF phosphorus monofluoride pf  
126 PCl phosphorus chloride pcl  
127 SbF Antimony monofluoride sbf  
128 SbCl Antimony monochloride sbcl  
129 IO Iodine monoxide io  
130 IF Iodine monofluoride if  
131 ICl Iodine monochloride icl  
132 IBr Iodine monobromide ibr  
133 I2 Iodine diatomic i2  
134 I2+ Iodine diatomic cation i2+  
135 DOCl Hypochlorous acid-d docl  
136 HOI Hypoiodous acid hoi  
137 FHF Hydrogen difluoride fhf  
138 H2F2 Hydrogen fluoride dimer h2f2  
139 CH3I methyl iodide ch3i  
140 SiH3I Silyl Iodide sih3i  
141 C3H3 Propargyl radical propargyl  
142 Zn(CH3)2 dimethyl zinc dmz  
143 SiH2(CH3)2 dimethylsilane dms  
144 KCN Potassium cyanide kcn  
145 CuCN Copper cyanide cucn  
146 N3- azide anion n3-  
147 HCNN diazomethyl radical hcnn  
148 CH2N2 diazirine ch2n2  
149 CH2NN diazomethane ch2nn  
150 CH3NC methyl isocyanide ch3nc  
151 NHCHNH2 aminomethanimine cn2h4  
152 C2H5N Aziridine c2h5n  
153 CH2CHNH2 aminoethene aminoethene  
154 CH2NCH3 N-methylmethanimine nmm  
155 NH2BHNH2 diaminoborane nh2bhnh2  
156 CH3NHCH3 Dimethylamine ch3nhch3  
157 NH2CH2NH3+ diaminoethane, protonated pdam  
158 CNO- fulminate cno-  
159 NCO- cyanate nco-  
160 SCN thiocyanato radical scn  
161 SCN- thiocyanide anion scn-  
162 BO2 Boron dioxide bo2  
163 SiO2 silicon dioxide sio2  
164 SCTe Carbon sulfide Telluride scte  
165 PO2 Phosphorus dioxide po2  
166 PO2- Phosphorus dioxide anion po2-  
167 TeO2 Tellurium Dioxide teo2  
168 CS2H+ Carbon disulfide, protonated cs2h+  
169 HNCO Isocyanic acid hnco  
170 HOCN cyanic acid hocn  
171 HCO2- formate anion hco2-  
172 HNNO nitrosoazane hnno  
173 HNO2 Nitrous acid hno2  
174 CH2O2 Dioxirane diox  
175 CH2CHO Vinyloxy radical ch2cho  
176 CH3CO Acetyl radical ch3co  
177 CH3CO- Acetyl anion ch3co-  
178 CH3OO methylperoxy radical ch3oo  
179 CH2CHOH ethenol ch2choh  
180 NH3CHO+ Formamide, N-Protonated nh3cho+  
181 CH3OOH Methyl peroxide ch3ooh  
182 H2OH2CO water formaldehyde dimer h2oh2co  
183 CH3CH2OH Ethanol etoh  
184 CH3OCH3 Dimethyl ether meome  
185 CH3OHH2O methanol water dimer ch3ohh2o  
186 H2OCH3OH water methanol dimer h2och3oh  
187 ZnF2 Zinc difluoride znf2  
188 FCN Cyanogen fluoride fcn  
189 ClCN chlorocyanogen clcn  
190 ICN Cyanogen iodide icn  
191 MgCl2 Magnesium dichloride mgcl2  
192 ZnCl2 Zinc dichloride zncl2  
193 CaF2 Calcium difluoride caf2  
194 INO Nitrosyl iodide ino  
195 CCl2 dichloromethylene ccl2  
196 SiCl2 Dichlorosilylene sicl2  
197 FOO Dioxygen monofluoride radical foo  
198 ClOO chloroperoxy radical cloo  
199 ClS2 Sulfur chloride cls2  
200 NF2 Difluoroamino radical nf2  
201 F2O Difluorine monoxide f2o  
202 Cl2O Dichlorine monoxide cl2o  
203 I3- triiodide i3-  
204 HCCF+ fluoroacetylene cation hccf+  
205 HFCO formyl fluoride hfco  
206 BHF2 Difluoroborane bhf2  
207 BHCl2 Borane, dichloro- bhcl2  
208 CH2FCl fluorochloromethane ch2fcl  
209 CH2FI fluoroiodomethane ch2fi  
210 CH2ClI chloroiodomethane ch2cli  
211 CH2BrI bromoiodomethane ch2bri  
212 CH2I2 Diiodomethane ch2i2  
213 CH2CHF+ fluoroethene cation ch2chf+  
214 C2H3Cl Ethene, chloro- ch2chcl  
215 C2H3Br vinyl bromide c2h3br  
216 C2H3I Vinyl iodide c2h3i  
217 C2H5F fluoroethane c2h5f  
218 CH3CH2Cl Ethyl chloride c2h5cl  
219 CH3SiFH2 fluoromethylsilane ch3sifh2  
220 C2H5I Ethyl iodide c2h5i  
221 XeF2 Xenon difluoride xef2  
222 C4+ Carbon tetramer cation c4+  
223 C2H3CCH 1-Buten-3-yne c2h3cch  
224 H2CCCCH2 Butatriene h2cccch2  
225 C4H6 Cyclobutene c822355  
226 C4H6 Methylenecyclopropane c6142730  
227 CH2CCHCH3 1,2-Butadiene butad12  
228 CH3CCCH3 2-Butyne c503173  
229 CH2C(CH3)CH3 1-Propene, 2-methyl- isobute  
230 CH3CHCHCH3 2-Butene, (E)- bute2e  
231 CH3CHCHCH3 2-Butene, (Z)- bute2z  
232 B(CH3)3 trimethylborane bme3  
233 Al(CH3)3 trimethyl aluminum tma  
234 C(CH3)3 Tert-butyl radical tbutyl  
235 CH2CH(CH3)2 Isobutyl radical isobutyl  
236 CH3CHCH2CH3 2-Butyl radical butyl2  
237 CH3CH(CH3)CH3 Isobutane isobutane  
238 SiH(CH3)3 trimethylsilane trimsi  
239 C2N2+ Cyanogen cation c2n2+  
240 P4 Phosphorus tetramer p4  
241 HCCCN Cyanoacetylene hcccn  
242 C3H3N acrylonitrile ch2chcn  
243 C3H7N Cyclopropylamine cpram  
244 C3H7N Azetidine azet  
245 C2H8N2 Ethylenediamine ethdiam  
246 CH3NHNHCH3 dimethyl hydrazine dmh  
247 CH3CH(NH2)CH3 2-Propanamine pram2  
248 N(CH3)3 Trimethylamine trimeam  
249 Li2O2 dilithium dioxide li2o2  
250 K2O2 dipotassium dioxide k2o2  
251 B2O2 Diboron dioxide b2o2  
252 CO3-- carbonate co3--  
253 NO3 Nitrogen trioxide no3  
254 SO3+ Sulfur trioxide cation so3+  
255 TeO3 Tellurium trioxide teo3  
256 HSO3 Hydroxysulfonyl radical hso3  
257 C2H2CO cyclopropenone c2h2co  
258 HCCCHO 2-propynal hcccho  
259 C2H2O2+ Ethanedial cation c2h2o2+  
260 H2CS3 thiocarbonic acid h2cs3  
261 CH3COO- acetate anion ch3coo-  
262 CH3ONO Methyl nitrite ch3ono  
263 H3BO3 Boric acid h3bo3  
264 C3H4O 2-Propyn-1-ol c107197  
265 C3H4O allenol c9000071  
266 C3H4O Cyclopropanone cpone  
267 C3H4O Methylketene c6004440  
268 NH2CONH2+ Urea cation urea+  
269 NH2CSNH2 Thiourea thiourea  
270 C2H4O2 1,3-dioxetane c2h4o2  
271 CH3COOH Acetic acid ch3cooh  
272 CH3OCHO methyl formate ch3ocho  
273 CHOCH2OH hydroxy acetaldehyde haa  
274 H2OHCOOH Water formic acid dimer 1 h2ohcooh_10  
275 H2OHCOOH Water formic acid dimer 2 h2ohcooh_11  
276 HCOOHH2O Formic acid water dimer hcoohh2o  
277 HOCH2OOH hydroxy methyl peroxide hoch2ooh  
278 CH3CONH2 Acetamide acetamide  
279 C3H6O Propylene oxide prox  
280 CH3COCH3 Acetone acetone  
281 C3H6S Thietane thietane  
282 C3H6S Thiirane, methyl- methiirane  
283 C2H6O2 1,2-Ethanediol ethdiol  
284 CH3OOCH3 dimethylperoxide dmp  
285 CH3SOCH3 Dimethyl sulfoxide dmso  
286 CH2SHCH2SH 1,2-Ethanedithiol ethdisl  
287 CH3SSCH3 Disulfide, dimethyl ch3ssch3  
288 CH3COHCH3+ acetone, protonated acetoneh+  
289 CH3CHOHCH3 Isopropyl alcohol isoproh  
290 C3H7SH 1-Propanethiol prsh  
291 CH3CHSHCH3 2-Propanethiol isoprsh  
292 CH3SCH2CH3 Ethane, (methylthio)- etsme  
293 H2OCH3OCH3 water dimethylether dimer h2och3och3  
294 Na2F2 Sodium Fluoride Dimer na2f2  
295 Na2Cl2 Disodium dichloride na2cl2  
296 C2Cl2 dichloroacetylene c2cl2  
297 ClNO2 Nitryl chloride clno2  
298 N2F2 (Z)-Difluorodiazene n2f2_z  
299 N2F2 Dinitrogen difluoride, (E)- n2f2_e  
300 CCl2O Phosgene cl2co  
301 AlF2Cl Aluminum chloride difluoride alclf2  
302 AlFCl2 Aluminum dichloride fluoride alcl2f  
303 AlCl3 Aluminum trichloride alcl3  
304 AlBr3 Aluminum Bromide albr3  
305 ClO3 Chlorine trioxide clo3  
306 ClO3- chlorate anion clo3-  
307 BrO3- Bromate anion bro3-  
308 CF3 Trifluoromethyl radical cf3  
309 CCl3 Trichloromethyl radical ccl3  
310 CCl3- Trichloromethyl anion ccl3-  
311 SiCl3 trichlorosilyl radical sicl3  
312 SiCl3+ trichlorosilyl cation sicl3+  
313 FSSF Difluorodisulfane fssf  
314 S2F2 Thio-thionyl fluoride s2f2  
315 SeOCl2 selenium oxychloride seocl2  
316 PF3 Phosphorus trifluoride pf3  
317 PCl3 Phosphorus trichloride pcl3  
318 SbF3 Antimony Trifluoride sbf3  
319 SbCl3 Antimony Trichloride sbcl3  
320 AsBr3 Arsenic tribromide asbr3  
321 NI3 Nitrogen triiodide ni3  
322 PI3 Phosphorus triiodide pi3  
323 ClSSCl Disulfur dichloride s2cl2  
324 BrF3 Bromine trifluoride brf3  
325 IF3 iodone trifluoride if3  
326 CHF2Cl difluorochloromethane chf2cl  
327 CHFCl2 fluorodichloromethane chfcl2  
328 CHCl3 Chloroform chcl3  
329 SiHCl3 Trichlorosilane sihcl3  
330 CHF2I difluoroiodomethane chf2i  
331 CHFClI fluorochloroiodomethane chfcli  
332 CHCl2I dichloroiodomethane chcl2i  
333 CHBr3 bromoform chbr3  
334 CHI3 Iodoform chi3  
335 C2H2F2 Ethene, 1,2-difluoro-, (E)- c2h2f2e  
336 C2H2F2 Ethene, 1,2-difluoro-, (Z)- c2h2f2z  
337 CH2CF2 Ethene, 1,1-difluoro- ch2cf2  
338 CH2CCl2 Ethene, 1,1-dichloro- ch2ccl2  
339 CHClCHCl Ethene, 1,2-dichloro-, (E)- chclchcle  
340 CHClCHCl Ethene, 1,2-dichloro-, (Z)- chclchclz  
341 C2H2Br2 1,1-dibromoethene c2h2br2  
342 CH2FCHO Fluoroacetaldehyde ch2fcho  
343 CH3COF Acetyl fluoride ch3cof  
344 CH3COCl Acetyl Chloride ch3cocl  
345 CH3CHFCl Ethane, 1-chloro-1-fluoro- ch3chfcl  
346 CH3CHCl2 Ethane, 1,1-dichloro- ch3chcl2  
347 CH2CFCH3 2-fluoropropene 2fpro  
348 C3H5Cl 1-Propene, 3-chloro- prop1cl3  
349 C3H5Cl 1-chloro-1-propene(E) prop1cl1e  
350 C3H5Cl 1-chloro-1-propene(Z) prop1cl1z  
351 CH2ClCH2CH3 Propane, 1-chloro- prcl1  
352 C3H9O+ trimethyl oxonium cation c3h9o+  
353 C5H5- cylopentadienyl anion c5h5-  
354 C5H6 1,3-Cyclopentadiene c542927  
355 C5H6 1-Buten-3-yne, 2-methyl- c78808  
356 C5H6 3-Penten-1-yne, (E)- c2004695  
357 C5H6 3-Penten-1-yne, (Z)- c1574409  
358 C5H6 Bicyclo[2.1.0]pent-2-ene c5164352  
359 C5H6 Cyclopropylacetylene c6746947  
360 C5H7 1,3-pentadienyl radical pdyl  
361 C5H8 1,2-Butadiene, 3-methyl- c598254  
362 C5H8 1,2-Pentadiene c591957  
363 C5H8 1,3-Butadiene, 2-methyl- c78795  
364 C5H8 1,3-Pentadiene, (E)- c2004708  
365 C5H8 1,4-Pentadiene c591935  
366 C5H8 1-pentyne a1pentyne  
367 C5H8 2,3-Pentadiene c591968  
368 C5H8 Cyclobutane, methylene- c1120565  
369 C5H8 Cyclopentene c142290  
370 CH3CCCH2CH3 2-Pentyne 2pentyne  
371 C5H10 1-Butene, 2-methyl- c563462  
372 C5H10 2-Butene, 2-methyl- c513359  
373 C5H10 2-Pentene, (E)- c646048  
374 C5H10 2-Pentene, (Z)- c627203  
375 C5H10 Cyclopentane c287923  
376 C5H10 Cyclopropane, 1,1-dimethyl- c1630940  
377 CH2CHCH2CH2CH3 1-pentene pentene  
378 C5H11 2-Methylbut-2-yl radical c4348350  
379 C5H12 Butane, 2-methyl- buta2  
380 C5H12 Pentane pentane  
381 C5H12 Propane, 2,2-dimethyl- neopentane  
382 Si(CH3)4 tetramethylsilane tms  
383 N2O3 Dinitrogen trioxide n2o3  
384 C3H2N2 Malononitrile c3h2n2  
385 C2H3N3 1H-1,2,4-Triazole c288880  
386 C3H4N2 1H-Pyrazole 1hpyraz  
387 C4H5N (E)-2-Butenenitrile c627269  
388 C4H5N (Z)-2-Butenenitrile c1190767  
389 C4H5N 2H-pyrrole pyrrole2  
390 C4H5N 3H-pyrrole pyrrole3  
391 C4H5N Cyclopropanecarbonitrile c5500210  
392 CH2CHCH2CN Allylcyanide ch2chch2cn  
393 C3H6N2 3-Aminopropionitrile c151188  
394 C5H8 Bicyclo[2.1.0]pentane c185944  
395 C5H8 Spiropentane c157404  
396 C4H9N Cyclobutylamine cbam  
397 C4H9N Pyrrolidine pyrrolidine  
398 C3H10N2 1,2-Diaminopropane diampr12  
399 C(CH3)3NH2 2-Propanamine, 2-methyl- c75649  
400 C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- c78819  
401 C(NH2)H2CH2CH2CH3 1-Butanamine butam1  
402 CH3C(NH2)HCH2CH3 2-Butanamine butam2  
403 CaCO3 Calcium Carbonate caco3  
404 PO4--- phosphate po4---  
405 SO4-- sulfate so4--  
406 C2H2N2S 1,3,4-Thiadiazole c2h2n2s  
407 CHOCOOH oxo acetic acid oaa  
408 CH3C(O)OO acetyl peroxy radical ch3coo2  
409 CH3NO3 Methyl nitrate ch3no3  
410 C4H4O Furan furan  
411 C4H4O+ Furan cation furan+  
412 C4H4S Thiophene furans  
413 C3H4O2 β–Propiolactone beta  
414 C3H4O2 2-Propenoic acid propenoic2  
415 C3H4O2 propanedial propanedial  
416 C3H4O2 propenalol propenalol  
417 C2H4O3 trioxolane124 triox  
418 CH2CHCONH2 Acrylamide c79061  
419 CH5N3S Hydrazinecarbothioamide c79196  
420 H2NCH2COOH Glycine glycine  
421 C4H6O cis-2-butenal butenal2c  
422 C4H6O Cyclobutanone cbutone  
423 C4H6O Furan, 2,3-dihydro- furan23h  
424 C4H6O Furan, 2,5-dihydro- furan25h  
425 CHOCHCHCH3 2-Butenal butenal2  
426 C4H6S Thiophene, 2,3-dihydro- thiop23h  
427 C4H6S Thiophene, 2,5-dihydro- thiop25h  
428 C2H6N2O Urea, methyl- c598505  
429 C3H6O2 1,3-Dioxolane dioxolane  
430 CH3COOCH3 methyl acetate aame  
431 CH3SSSCH3 dimethyl trisulfide c2h6s3  
432 C3H7NO dimethylformamide dmf  
433 C3H7NO Propanamide propanam  
434 C2H3OC2H5 Ethene, ethoxy- c109922  
435 C4H8O Cyclobutanol c2919235  
436 C4H8O Furan, tetrahydro- thf  
437 CH2C(CH3)OCH3 1-Propene, 2-methoxy- pre1meo2  
438 CH3COCH2CH3 2-Butanone buta2one  
439 CHOCH(CH3)CH3 Propanal, 2-methyl- c78842  
440 CHOCH2CH2CH3 Butanal butanal  
441 C3H8O2 1,3-Propanediol c504632  
442 C3H8O2 Hydroperoxide, 1-methylethyl c3031752  
443 C3H8O2 Methane, dimethoxy- c109875  
444 C3H8O2 Propylene glycol c57556  
445 C3H8S2 1,3-Propanedithiol c109808  
446 C4H10O 1-Propanol, 2-methyl- c78831  
447 C4H10O 2-Butanol, (.+/-.)- butanol2  
448 C4H10O Ethanol, 1,1-dimethyl- tbuoh  
449 C4H10O Ethoxy ethane etoet  
450 C4H10O Propane, 2-methoxy- c598538  
451 C4H10O+ 1-Butanol cation butanol1+  
452 C2H5SC2H5 Diethyl sulfide etset  
453 CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- c513440  
454 CH3C(SCH3)HCH3 Propane, 2-(methylthio)- mesipr  
455 CH3CH(SH)CH2CH3 2-Butanethiol butansl2  
456 FNO3 Fluorine nitrate fno3  
457 TiCl4 Titanium tetrachloride ticl4  
458 ClO4- perchlorate anion clo4-  
459 BF4- tetrafluoroboron anion bf4-  
460 ClFO3 Perchloryl fluoride clfo3  
461 SO2Cl2 Sulfuryl chloride so2cl2  
462 F3NO Nitrogen trifluoride oxide f3no  
463 F3PO Phosphoryl fluoride pf3o  
464 Cl3PO Phosphoryl chloride pcl3o  
465 CF4 Carbon tetrafluoride cf4  
466 SiF4 Silicon tetrafluoride sif4  
467 CFCl3 Trichloromonofluoromethane cfcl3  
468 CCl4 Carbon tetrachloride ccl4  
469 CCl4+ Carbon tetrachloride cation ccl4+  
470 SiCl4 Silane, tetrachloro- sicl4  
471 CF3I trifluoroiodomethane cf3i  
472 CCl3I trichloroiodomethane ccl3i  
473 CFClBrI fluorochlorobromoiodomethane cfclbri  
474 CF2I2 difluorodiiodomethane cf2i2  
475 CCl2I2 dichlorodiiodomethane ccl2i2  
476 CBr3I tribromoiododmethane cbr3i  
477 CI4 tetraiodomethane ci4  
478 SiI4 silicon tetraiodide sii4  
479 C2HF3 Trifluoroethylene c2hf3  
480 C2HF3+ Trifluoroethylene cation c2hf3+  
481 CHClCCl2 Trichloroethylene chclccl2  
482 CHBrCF2 1-Bromo-2,2-difluoroethylene chbrcf2  
483 HSO3F Fluorosulfonic acid hso3f  
484 CHClCCHCl 1,3-dichloroallene chclcchcl  
485 CH3CF3 Ethane, 1,1,1-trifluoro- ch3cf3  
486 CH3CFCl2 1,1-Dichloro-1-fluoroethane ch3cfcl2  
487 CH2ClCHCl2 1,1,2-trichloroethane ch2clchcl2  
488 CH3CCl3 Ethane, 1,1,1-trichloro- ch3ccl3  
489 CH3CBr3 1,1,1-tribromoethane ch3cbr3  
490 NH3BCl3 Amminetrichloroboron nh3bcl3  
491 C3H5ClO Oxirane, (chloromethyl)- c106898  
492 CH3CF2CH3 2,2-difluoropropane ch3cf2ch3  
493 CH2ClCH2CH2Cl 1,3-dichloropropane prdicl13  
494 CH2ClCHClCH3 Propane, 1,2-dichloro- prdicl12  
495 CH3CCl2CH3 Propane, 2,2-dichloro- prdicl22  
496 CHCl2CH2CH3 1,1-dichloropropane prdicl11  
497 SiCl2(CH3)2 dichlorodimethylsilane sicl2me2  
498 CH2CClCH2CH3 1-Butene, 2-chloro- bute1cl2  
499 CH2CHCH2CH2Cl 1-Butene, 4-chloro- bute1cl4  
500 CH2CHCHClCH3 1-Butene, 3-chloro- bute1cl3  
501 CH3CClCHCH3 2-Butene, 2-chloro-, (E)- bute2cl2e  
502 CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- bute2cl2z  
503 CHClCHCH2CH3 (E)-1-Chloro-1-butene bute1cl1  
504 CHClCHCH2CH3 (Z)-1-Chloro-1-butene bute1cl1z  
505 C4H9F 1-fluorobutane butaf1  
506 CH3CHFCH2CH3 2-fluorobutane butaf2  
507 CH2ClCH2CH2CH3 Butane, 1-chloro- butacl1  
508 CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- procl2me2  
509 CH3CHClCH2CH3 Butane, 2-chloro- butacl2  
510 XeF4 Xenon tetrafluoride xef4  
511 C6H4 (E)-Hexa-1,5-diyne-3-ene c6h4e  
512 C6H4 (Z)-Hexa-1,5-diyne-3-ene c6h4z  
513 C6H4 Benzyne benzyne  
514 C6H5 phenyl phenyl  
515 C6H6 2,4-Hexadiyne hexadiyne  
516 C6H6 3,4-Dimethylenecyclobutene cb34m  
517 C6H6 Benzene benzene  
518 C6H6+ Benzene cation c6h6+  
519 C6H8 (E)-hexa-1,3,5-triene c821078  
520 C6H8 (Z)-hexa-1,3,5-triene hexatri135  
521 C6H8 (Z)-hexa-2,3,4-triene hetr234c  
522 C6H8 1,3-Cyclohexadiene cyhexadiene13  
523 C6H8 1,4-Cyclohexadiene cyhexadiene14  
524 C6H8 3-Methylenecyclopentene c930267  
525 C6H8 Bicyclo[2.1.1]hex-2-ene c822413  
526 C6H8 Bicyclo[2.2.0]hex-1(4)-ene c30830207  
527 C6H8 Bicyclo[3.1.0]hex-2-ene c694019  
528 C6H10 1,3-Hexadiene, (E)- hexdi13e  
529 C6H10 1,3-Hexadiene, (Z)- hexdi13z  
530 C6H10 1,4-Hexadiene, (E)- hexdi14t  
531 C6H10 1,4-Hexadiene, (Z)- hexdi14z  
532 C6H10 1-Butyne, 3,3-dimethyl- c917920  
533 C6H10 1-Hexyne hexyne1  
534 C6H10 2,4-Hexadiene, (E,E)- hexdi24ee  
535 C6H10 2,4-Hexadiene, (E,Z)- hexdi24ez  
536 C6H10 2,4-Hexadiene, (Z,Z)- hexdi24zz  
537 C6H10 2-Hexyne c764352  
538 C6H10 cyclohexene cyclohexene  
539 C6H10 Cyclopentene, 1-methyl- c693890  
540 C6H10 Cyclopentene, 3-methyl- c1120623  
541 C6H10 Cyclopentene, 4-methyl- c1759815  
542 C4H6(CH3)2 1,1-dimethylcyclobutane dmcb11  
543 C6H12 (1R,2R)-1,2-dimethylcyclobutane dmcb12t  
544 C6H12 (1r,3r)-1,3-dimethylcyclobutane dmcb13t  
545 C6H12 (E)-2-Hexene e2hexene  
546 C6H12 (E)-3-methylpent-2-ene c616126  
547 C6H12 (Z)-3-methylpent-2-ene c922623  
548 C6H12 (Z)-hex-2-ene z2hexene  
549 C6H12 2,3-dimethylbut-1-ene c563780  
550 C6H12 2,3-dimethyl-but-2-ene tmeet  
551 C6H12 3-methylenepentane c760214  
552 C6H12 cis-1,2-dimethylcyclobutane dmcb12c  
553 C6H12 cis-1,3-dimethylcyclobutane dmcb13c  
554 C6H12 Cyclohexane cyclohexane  
555 C6H12 Cyclopentane, methyl- c96377  
556 C6H12 Ethylcyclobutane c4806615  
557 C6H14 Butane, 2,2-dimethyl- buta22  
558 C6H14 Butane, 2,3-dimethyl- buta23  
559 C6H14 Hexane hexane  
560 C6H14 Pentane, 2-methyl- penta2  
561 C6H14 Pentane, 3-methyl- penta3  
562 C4N2 2-Butynedinitrile c4n2  
563 C2H2N4 sym-tetrazine ttz  
564 C3H3N3 1,3,5-Triazine triazine135  
565 CH3N5 5-Aminotetrazole c4418615  
566 C4H4N2 1,3-Diazine diazine13  
567 C4H4N2 Pyrazine pyrazine  
568 C4H4N2 Pyridazine pyridazine  
569 C4H4N2 Succinonitrile c110612  
570 C2H4N4 1H-Tetrazole, 1-methyl- c16681779  
571 C2H4N4 1H-Tetrazole, 5-methyl- c4076362  
572 C2H4N4 2H-Tetrazole, 2-methyl- c16681780  
573 C5H5N Bicyclo[1.1.0]butane-1-carbonitrile bibucn  
574 C5H5N E-2,4-pentadienenitrile bdcn  
575 C5H5N Pyridine pyridine  
576 B3N3H6 borazine borazine  
577 C6H6 Fulvene fulvene  
578 C4H6N2 1H-Imidazole, 2-methyl- c693981  
579 C5H7N (E)-2-Pentenenitrile c26294984  
580 C5H7N (E)-3-Pentenenitrile c16529661  
581 C5H7N (Z)-2-Pentenenitrile c25899507  
582 C5H7N 1H-Pyrrole, 1-methyl- c96548  
583 C5H7N Cyclobutanecarbonitrile c4426113  
584 C5H9N 1,2,3,6-Tetrahydropyridine c694053  
585 C5H9N Butanenitrile, 2-methyl- c18936179  
586 C5H9N Pentanenitrile c110598  
587 C5H9N Propanenitrile, 2,2-dimethyl- c630182  
588 C6H10 Bicyclo[3.1.0]hexane c285585  
589 C5H11N Cyclopentanamine cypentam  
590 C5H11N Piperidine piper  
591 C4H12N2 1,2-Butanediamine c4426486  
592 C4H12N2 2-Methyl-1,2-propanediamine c811938  
593 Li2CO3 Lithium Carbonate li2co3  
594 C2H3NO3 Oxamic acid oxamic  
595 C4H4O2 2(5H)-Furanone furanone  
596 C4H4O2 2-Oxetanone, 4-methylene- c674828  
597 C2H4N2O2 Oxalamide oxalamide  
598 C3H4O2S 2H-Thiete-1,1-dioxide c7285327  
599 C3H4S3 1,3-Dithiolane-2-thione c822388  
600 C2H4O4 Formic acid dimer fadimer  
601 C4H5NO 3-Methylisoxazole isox3m  
602 C4H5NO Isoxazole, 5-methyl- c5765446  
603 C4H5NS 4-Methylthiazole c693958  
604 C5H6O 2-methylfuran furan2m  
605 C5H6S Thiophene, 2-methyl- c554143  
606 C5H6S Thiophene, 3-methyl- c616444  
607 C4H6O2 2,3-Butanedione c431038  
608 C4H6O2 2-Propenoic acid, methyl ester c96333  
609 C4H6OS 2,3-dihydrothiophene-2-ol c9000117  
610 C4H6OS 2,5-dihydrothiophene-3-ol c9000093  
611 C4H6OS 4,5-dihydrothiophene-2-ol c9000106  
612 C4H6OS 4,5-dihydrothiophene-3-ol c9000082  
613 C4H6OS Dihydro-2-(3H)-thiophenone c1003107  
614 C4H6OS Dihydro-3-(2H)-thiophenone c1003049  
615 C4H6OS Vinyl sulfoxide c1115157  
616 CH6N4S Carbonothioic dihydrazide thiacarb  
617 C2H6N2O2 (E)-Azodioxymethane c37765154  
618 C2H6N2O2 Dimethylnitroamine c4164287  
619 C3H6S3 Carbonotrithioic acid, dimethyl ester c2314489  
620 C2H6O3S Sulfurous acid, dimethyl ester c616422  
621 C4H7NO 2-Pyrrolidinone c616455  
622 C4H7NO Ethoxyacetonitrile etoaccn  
623 C4H7NO Methacrylamide c79390  
624 C4H7NO Oxazole, 4,5-dihydro-2-methyl- c1120645  
625 HCONH2CN2H4 formamide aminomethanimine dimer d13  
626 CH3CH(CH3)ONO Isopropyl nitrite c541424  
627 CH3CH(NH2)COOH Alanine alanine  
628 CH3NHCH2COOH Sarcosine sarcosine  
629 NH2CH2CH2COOH β–alanine betaalanine  
630 NH2COOC2H5 Urethane urethane  
631 C5H8O 2H-Pyran, 3,4-dihydro- c110872  
632 C5H8O Furan, 2,3-dihydro-5-methyl- c1487156  
633 N(CH3)2CONH2 Urea, N,N-dimethyl- c598947  
634 NH2CONHC2H5 Urea, ethyl- c625525  
635 C4H8O2 1,3-Dioxane dioxan13  
636 C4H8O2 1,3-Dioxolane, 2-methyl- c497267  
637 C4H8O2 1,4-Dioxane dioxan14  
638 C4H8O2 Ethene, 1,1-dimethoxy- c922690  
639 C4H8OS s-Ethyl thioacetate c625605  
640 C3H8O3 1,2,3-Propanetriol glycerin  
641 C3H8O2S (Methylsulfonyl)ethane c594434  
642 C4H9NO Butanamide c541355  
643 C4H9NO Propanamide, 2-methyl- c563837  
644 C5H10O 2-Butanone, 3-methyl- c563804  
645 C5H10O 2H-Pyran, tetrahydro- c142687  
646 C5H10O 2-Pentanone mpk  
647 C5H10O Cyclopentanol c96413  
648 C5H10O Oxetane, 3,3-dimethyl- c6921353  
649 C5H10O Pentanal pal  
650 C5H10S 2H-Thiopyran, tetrahydro- c1613510  
651 C5H10S 3-Ethylthio-1-propene c5296628  
652 C5H10S Cyclopentanethiol c1679078  
653 C5H10S Thiophene, tetrahydro-2-methyl- c1795091  
654 C5H10S Thiophene, tetrahydro-3-methyl- c4740005  
655 C4H10O2 1,1-Dimethoxyethane c534156  
656 C4H10O2 1,3-Butanediol budiol13  
657 C4H10O2 1,4-Butanediol budiol14  
658 C4H10O2 Ethane, 1,2-dimethoxy- c110714  
659 C4H10OS Diethyl sulfoxide c70291  
660 C4H10S2 1,4-Butanedithiol budisl14  
661 C4H11NO Diethylhydroxylamine c3710847  
662 C5H12O 1-Butanol, 2-methyl- c137326  
663 C5H12O 1-Butanol, 3-methyl- c123513  
664 C5H12O 1-Pentanol pentanol1  
665 C5H12O 2-Butanol, 3-methyl- c598754  
666 C5H12O 2-Pentanol peol2  
667 C5H12O 3-Pentanol pentan3ol  
668 C5H12O Butane, 1-methoxy- meobu  
669 C5H12O Propane, 1-ethoxy- proet  
670 C5H12O Propane, 2-methoxy-2-methyl- c1634044  
671 C5H12S 1-Butanethiol, 2-methyl- c1878188  
672 C5H12S 1-Butanethiol, 3-methyl- c541311  
673 C5H12S 1-Pentanethiol c110667  
674 C5H12S 1-Propanethiol, 2,2-dimethyl- c1679089  
675 C5H12S 2-Butanethiol, 2-methyl- c1679090  
676 C5H12S 2-Butanethiol, 3-methyl- c2084186  
677 C5H12S Butane, 1-(methylthio)- c628295  
678 C5H12S Ethyl propyl sulfide c4110503  
679 C5H12S Propane, 2-(ethylthio)- c5145993  
680 C5H12S Propane, 2-methyl-2-(methylthio)- c6163640  
681 CF3CN Acetonitrile, trifluoro- cf3cn  
682 CF3CN+ Acetonitrile, trifluoro- cation cf3cn+  
683 B2F4 Diboron tetrafluoride b2f4  
684 C2F4 Tetrafluoroethylene c2f4  
685 C2F4+ Tetrafluoroethylene cation c2f4+  
686 C2FCl3 fluorotrichloroethene c2fcl3  
687 C2Cl4 Tetrachloroethylene c2cl4  
688 PF5 Phosphorus pentafluoride pf5  
689 PCl5 Phosphorus pentachloride pcl5  
690 SbCl5 Antimony pentachloride sbcl5  
691 BrF5 bromine pentafluoride brf5  
692 ClF5 chlorinepentafluoride clf5  
693 IF5 pentafluoroiodine if5  
694 CF3CH2F 1,1,1,2-tetrafluoroethane cf3ch2f  
695 C3H5ClO2 Carbonochloridic acid, ethyl ester c541413  
696 C3H5Cl3 Propane, 1,2,3-trichloro- prcl135  
697 C4H8Cl2 1,4-Dichlorobutane c110565  
698 C4H8Cl2 Butane, 1,2-dichloro- c616217  
699 C4H8Cl2 Butane, 1,3-dichloro- c1190223  
700 C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- c2211678  
701 C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- c4028562  
702 C4H9ClO 1-Chloro-2-ethoxyethane c628342  
703 C5H11Cl Pentane, 1-chloro- pencl1  
704 C6H5CH2 benzyl radical benzyl  
705 C6H5CH3 toluene toluene  
706 C7H8 cycloheptatriene cht  
707 C7H8 Norbornadiene norbor  
708 C7H8 Quadricyclane qucy  
709 C7H12 Norbornane nor  
710 C7H14 cycloheptane c7h14  
711 C7H16 2-methylhexane 2mhex  
712 C7H16 3-methylhexane hex3m  
713 C7H16 heptane heptane  
714 C6H7N 2-Methylpyridine mp  
715 C6H5NH2 aniline aniline  
716 C6H13N 2-Methylpiperidine pip2m  
717 C6H13N cyclohexanamine cham  
718 C6H15N triethylamine tea  
719 N2O5 Dinitrogen pentoxide n2o5  
720 C4H2O3 Maleic Anhydride malan  
721 C5H4O2 4-Cyclopentene-1,3-dione cpdio  
722 C5H4O2 furfural furfural  
723 C6H5O phenoxy radical phenoxy  
724 C5H5NO 2(1H)-Pyridinone c72762006  
725 C5H5NO 2(3H)-Pyridinone c9000048  
726 C5H5NO 2(5H)-Pyridinone c9000037  
727 C5H5NO 2-Pyridinol c109104  
728 C5H5NO 3(2H)-Pyridinone c9000004  
729 C5H5NO 3(4H)-Pyridinone c9000026  
730 C5H5NO 3(6H)-Pyridinone c9000015  
731 C5H5NO 3-Pyridinol c109002  
732 C5H5NO 4(1H)-Pryidinone c9000060  
733 C5H5NO 4(3H)-Pryidinone c9000059  
734 C5H5NO 4-Pyridinol c626642  
735 C6H5OH phenol phenol  
736 C6H6O 2,4-Cyclohexadienone c24599573  
737 C6H5SH Benzenethiol phsh  
738 HO2CCHNH2CH2OH Serine serine  
739 C4H8O2S Sulfolane sulfolane  
740 CH(C2H3)3 trivinyl methane tvm  
741 C6H10O cyclohexanone chexo  
742 C6H12O hexanal c6h12o  
743 C3H7OC3H7 di-n-propyl ether propr  
744 CF3COCl trifluoroacetyl chloride cf3cocl  
745 CF3CHFCl 1,1,1,2-tetrafluorochloroethane cf3chfcl  
746 CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane cf3chcl2  
747 CHCl2CClF2 Ethane, 1,2,2-trichloro-1,1-difluoro- chcl2cclf2  
748 CCl3CHCl2 pentachloroethane ccl3chcl2  
749 C6H5F Fluorobenzene bzf  
750 C6H5Cl chlorobenzene bzcl  
751 C6H5Br bromobenzene bzbr  
752 C6H5CCH phenylacetylene phac  
753 C8H6 benzocyclobutadiene bcbd  
754 C8H6 Pentalene pentalene  
755 C6H5CHCH2 Styrene styrene  
756 C8H8 cubane cubane  
757 C8H8 cyclooctatetraene cot  
758 C6H5CH2CH3 Ethylbenzene etbz  
759 CH3C6H4CH3 meta-xylene mxylene  
760 CH3C6H4CH3 paraxylene pxylene  
761 C8H16 cyclooctane cyclooct  
762 (CH3)3CC(CH3)3 tetramethylbutane tmb  
763 C8H18 Octane c8h18  
764 C6H5CN phenyl cyanide phcn  
765 C6H12N2 Triethylenediamine ted  
766 C4O4-- squarate dianion c4o4--  
767 S8 Octasulfur s8  
768 C6H4O2 parabenzoquinone pbq  
769 C4H4N2O2 Uracil uracil  
770 C6H5OCH3 Anisole anisole  
771 C5H9NO2 Proline proline  
772 C6H12O2 Methyl pivalate c598981  
773 C6H12O2 Hexanoic acid hexa  
774 CF3CFCl2 1,1-Dichlorotetrafluoroethane cf3cfcl2  
775 CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- cf2clcfcl2  
776 CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane cf3ccl3  
777 C2F6 hexafluoroethane c2f6  
778 IF7 Iodine heptafluoride if7  
779 C6H4F2 metadifluorobenzene mdfb  
780 C6H4F2 orthodifluorobenzene odfb  
781 C6H4Cl2 1,2-dichlorobenzene dcb12  
782 C6H4Cl2 1,3-dichlorobenzene dcb13  
783 C9H8 Indene indene  
784 C9H8 spiro[4.4]nona-1,3,6,8-tetraene snt  
785 C9H12 n-propyl benzene prbz  
786 C5H4N4 purine purine  
787 C8H7N Indole indole  
788 C3H3N3O3 cyanuric acid cyanuric  
789 C6H5NO2 Nitrobenzene c6h5no2  
790 C6H5COOH benzoic acid benzo  
791 C6H3F3 Benzene trifluoride 123 bzf3a  
792 C10H8 Azulene azu  
793 C10H16 adamantane adamantane  
794 C6N4 Tetracyanoethylene tcne  
795 C10H22 Decane decane  
796 C4F6 perfluorobutadiene c4f6  
797 SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- sf5cf3  
798 C3F8 perfluoropropane c3f8  
799 Fe(CO)5 Iron pentacarbonyl ipc  
800 Fe(C5H5)2 ferrocene fecp2  
801 B12H12-- Dodecahydrododecaborate(2-) b12h12--  
802 C12H8 Acenaphthylene acenaph  
803 C12H10 biphenyl biphenyl  
804 C12H10 Heptalene heptalene  
805 C6H12O6 Inositol inositol  
806 C6F6 hexafluorobenzene c6f6  
807 C13H10 Fluorene fluorene  
808 C14H10 Anthracene anth  
809 C14H10 Phenanthrene phenanthrene  
810 C12H10N2 azobenzene azobenzene  
811 C16H10 Pyrene pyrene  
812 C18H12 Tetracene tetracene  
813 C19H16 Triphenylmethane tpm  
814 C24H12 Coronene coronene  
815 C60 Buckminsterfullerene c60